data_r4z39sf
# 
_audit.revision_id     1_0 
_audit.creation_date   2016-04-13 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      4z39 
_cell.length_a      36.2200 
_cell.length_b      41.3900 
_cell.length_c      44.3100 
_cell.angle_alpha   100.2800 
_cell.angle_beta    101.7400 
_cell.angle_gamma   105.0300 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.96860 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.220 
_diffrn_reflns.pdbx_d_res_low    38.761 
_diffrn_reflns.limit_h_max       29 
_diffrn_reflns.limit_h_min       -29 
_diffrn_reflns.limit_k_max       33 
_diffrn_reflns.limit_k_min       -33 
_diffrn_reflns.limit_l_max       36 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            61710 
_diffrn_reflns.pdbx_number_obs   61710 
# 
_entry.id   4z39 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4z39 
_symmetry.space_group_name_H-M   "P 1" 
_symmetry.Int_Tables_number      1 
# 
_symmetry_equiv.id           1 
_symmetry_equiv.pos_as_xyz   "X,  Y,  Z" 
# 
loop_
_refln.crystal_id 
_refln.wavelength_id 
_refln.scale_group_code 
_refln.index_h 
_refln.index_k 
_refln.index_l 
_refln.status 
_refln.F_meas_au 
_refln.F_meas_sigma_au 
_refln.intensity_meas 
_refln.intensity_sigma 
_refln.pdbx_I_plus 
_refln.pdbx_I_plus_sigma 
_refln.pdbx_I_minus 
_refln.pdbx_I_minus_sigma 
_refln.pdbx_F_plus 
_refln.pdbx_F_plus_sigma 
_refln.pdbx_F_minus 
_refln.pdbx_F_minus_sigma 
_refln.pdbx_anom_difference 
_refln.pdbx_anom_difference_sigma 
1 1 1 -29 2   7  o 6.6223  2.9916 0.0000  0.0000  ?       ?       0.4985  0.8431  ?       ?      6.6223  2.9916 ?              ?         
1 1 1 -29 2   8  o 6.8651  1.5280 0.4731  0.3252  -0.4140 0.4806  1.2220  0.4416  4.1309  1.9868 9.5993  2.3220 -5.468387      3.055962  
1 1 1 -29 2   9  o 19.298  1.2727 4.3876  0.4883  4.6126  0.6713  4.1348  0.7116  20.014  1.6771 18.582  1.9147 1.432280       2.545316  
1 1 1 -29 2   10 o 19.326  1.5567 4.2238  0.6017  4.2238  0.6017  ?       ?       19.326  1.5567 ?       ?      ?              ?         
1 1 1 -29 2   11 o 5.6611  2.3619 0.0000  0.0000  ?       ?       0.3252  0.4452  ?       ?      5.6611  2.3619 ?              ?         
1 1 1 -29 3   5  o 4.8218  1.7494 -2.1423 0.7430  -1.9871 1.5272  -2.1904 0.8504  5.6237  2.8402 4.0198  2.0432 1.603921       3.498779  
1 1 1 -29 3   6  o 4.4734  2.0619 0.0000  0.0000  ?       ?       -0.1043 0.4297  ?       ?      4.4734  2.0619 ?              ?         
1 1 1 -29 3   7  o 8.5301  2.7241 0.0000  0.0000  ?       ?       1.0698  0.5237  ?       ?      8.5301  2.7241 ?              ?         
1 1 1 -29 3   8  o 12.987  1.4184 2.0399  0.3539  1.6465  0.4874  2.4785  0.5147  11.368  2.2232 14.606  1.7620 -3.237956      2.836766  
1 1 1 -29 3   9  o 15.729  1.3958 2.9592  0.4374  2.7818  0.5881  3.1787  0.6543  15.269  1.9260 16.190  2.0207 -0.9215012     2.791535  
1 1 1 -29 3   10 o 7.3376  1.5503 0.6425  0.3194  1.2962  0.4376  -0.1026 0.4671  10.029  2.2390 4.6466  2.1449 5.381995       3.100597  
1 1 1 -29 3   11 o 4.5493  1.4537 -0.3929 0.3241  -1.1539 0.4544  0.3949  0.4624  3.1490  1.5859 5.9495  2.4368 -2.800487      2.907372  
1 1 1 -29 3   12 o 9.5427  1.7799 1.2529  0.3509  1.5972  0.5165  0.9577  0.4782  10.921  2.4285 8.1645  2.6028 2.756454       3.559800  
1 1 1 -29 3   13 o 10.209  2.4274 0.0000  0.0000  ?       ?       1.4104  0.4890  ?       ?      10.209  2.4274 ?              ?         
1 1 1 -29 4   3  o 8.3900  2.3029 0.9417  0.3980  0.9417  0.3980  ?       ?       8.3900  2.3029 ?       ?      ?              ?         
1 1 1 -29 4   4  o 4.8832  2.1556 0.0000  0.0000  ?       ?       0.0921  0.4120  ?       ?      4.8832  2.1556 ?              ?         
1 1 1 -29 4   5  o 6.0651  2.8392 0.0000  0.0000  ?       ?       0.0938  0.8576  ?       ?      6.0651  2.8392 ?              ?         
1 1 1 -29 4   7  o 4.0808  1.9647 0.0000  0.0000  ?       ?       -0.4336 0.4729  ?       ?      4.0808  1.9647 ?              ?         
1 1 1 -29 4   8  o 6.7367  2.5015 0.6083  0.4488  0.6083  0.4488  ?       ?       6.7367  2.5015 ?       ?      ?              ?         
1 1 1 -29 4   9  o 7.4200  1.6341 0.4434  0.3601  1.5910  0.5514  -0.4096 0.4754  10.710  2.5973 4.1295  1.9837 6.581034       3.268199  
1 1 1 -29 4   10 o 17.407  2.0759 0.0000  0.0000  ?       ?       3.7096  0.7227  ?       ?      17.407  2.0759 ?              ?         
1 1 1 -29 4   11 o 7.6061  1.7864 0.7887  0.3279  1.0758  0.4809  0.5390  0.4484  8.7468  2.5767 6.4654  2.4750 2.281352       3.572838  
1 1 1 -29 4   13 o 6.0273  1.7623 0.4032  0.3505  0.5284  0.4798  0.2600  0.5132  6.4139  2.5343 5.6407  2.4494 0.7732692      3.524530  
1 1 1 -29 5   2  o 3.9280  1.3386 -0.4821 0.3168  -0.2080 0.4570  -0.7356 0.4395  4.3673  2.0495 3.4887  1.7226 0.8786120      2.677253  
1 1 1 -29 5   4  o 4.0712  1.9430 0.0000  0.0000  ?       ?       -0.3349 0.4377  ?       ?      4.0712  1.9430 ?              ?         
1 1 1 -29 5   6  o 10.980  2.9507 2.3884  0.7658  4.6019  1.6886  1.8153  0.8592  12.110  4.7640 9.8504  3.4829 2.259576       5.901403  
1 1 1 -29 5   7  o 9.1680  2.5644 1.1831  0.4884  1.1831  0.4884  ?       ?       9.1680  2.5644 ?       ?      ?              ?         
1 1 1 -29 5   8  o 11.542  2.2982 1.7299  0.5117  1.7299  0.5117  ?       ?       11.542  2.2982 ?       ?      ?              ?         
1 1 1 -29 5   9  o 9.9840  1.6556 1.3608  0.3594  0.7199  0.5087  1.9999  0.5079  7.1053  2.6581 12.863  1.9744 -5.757376      3.311144  
1 1 1 -29 5   10 o 7.2513  2.8238 0.0000  0.0000  ?       ?       0.7795  0.5896  ?       ?      7.2513  2.8238 ?              ?         
1 1 1 -29 5   11 o 10.359  2.5562 1.4805  0.5270  1.4805  0.5270  ?       ?       10.359  2.5562 ?       ?      ?              ?         
1 1 1 -29 5   12 o 14.552  1.9331 2.5281  0.5626  2.5281  0.5626  ?       ?       14.552  1.9331 ?       ?      ?              ?         
1 1 1 -29 5   13 o 11.632  2.4994 0.0000  0.0000  ?       ?       1.8240  0.5648  ?       ?      11.632  2.4994 ?              ?         
1 1 1 -29 5   14 o 17.010  1.8337 0.0000  0.0000  ?       ?       3.4176  0.6238  ?       ?      17.010  1.8337 ?              ?         
1 1 1 -29 6   2  o 5.7777  1.4126 0.4182  0.2310  0.5996  0.2665  -0.1303 0.4634  6.9897  1.8693 4.5656  2.1185 2.424048       2.825281  
1 1 1 -29 6   4  o 4.3463  1.4611 -0.3076 0.3428  -0.2875 0.5171  -0.3234 0.4579  4.5086  2.1356 4.1841  1.9945 0.3244772      2.922189  
1 1 1 -29 6   5  f 5.0876  1.9823 0.2683  0.2907  0.2683  0.2907  ?       ?       5.0876  1.9823 ?       ?      ?              ?         
1 1 1 -29 6   6  o 9.8571  1.6867 1.7046  0.3691  1.9605  0.4027  0.3608  0.9230  13.203  1.5252 6.5109  3.0090 6.692556       3.373440  
1 1 1 -29 6   7  o 4.8563  2.2308 -0.0558 0.4980  -0.0558 0.4980  ?       ?       4.8563  2.2308 ?       ?      ?              ?         
1 1 1 -29 6   8  o 14.416  2.0018 2.5180  0.5772  2.5180  0.5772  ?       ?       14.416  2.0018 ?       ?      ?              ?         
1 1 1 -29 6   9  o 7.1059  2.7433 0.0000  0.0000  ?       ?       0.7284  0.5540  ?       ?      7.1059  2.7433 ?              ?         
1 1 1 -29 6   10 o 18.133  1.5120 4.0877  0.5457  4.0315  0.7372  4.1557  0.8116  18.175  2.0280 18.091  2.2432 0.8365822E-01  3.024010  
1 1 1 -29 6   11 o 8.9286  1.8218 1.1120  0.3756  1.7096  0.5526  0.5987  0.5121  11.190  2.5286 6.6677  2.6234 4.521932       3.643651  
1 1 1 -29 6   12 o 10.763  2.7250 1.6541  0.5874  1.6541  0.5874  ?       ?       10.763  2.7250 ?       ?      ?              ?         
1 1 1 -29 6   13 o 14.668  1.4621 2.5749  0.4234  3.2043  0.6473  2.1045  0.5596  16.308  1.9846 13.028  2.1477 3.279921       2.924279  
1 1 1 -29 6   14 o 4.4979  2.1612 0.0000  0.0000  ?       ?       -0.4152 0.5652  ?       ?      4.4979  2.1612 ?              ?         
1 1 1 -29 7   2  o 16.567  1.2121 2.9546  0.4016  2.9546  0.4016  ?       ?       16.567  1.2121 ?       ?      ?              ?         
1 1 1 -29 7   3  o 6.1856  2.0287 0.4751  0.2896  0.4751  0.2896  ?       ?       6.1856  2.0287 ?       ?      ?              ?         
1 1 1 -29 7   4  o 8.4886  2.2209 0.9415  0.3814  0.9415  0.3814  ?       ?       8.4886  2.2209 ?       ?      ?              ?         
1 1 1 -29 7   5  o 5.2207  2.3680 0.0000  0.0000  ?       ?       0.0622  0.5336  ?       ?      5.2207  2.3680 ?              ?         
1 1 1 -29 7   6  o 6.1962  1.9617 -0.1744 0.3239  -0.4069 0.3446  1.5886  0.9488  3.4229  1.6544 8.9695  3.5576 -5.546629      3.923445  
1 1 1 -29 7   7  o 16.019  1.2264 2.7619  0.3929  2.7619  0.3929  ?       ?       16.019  1.2264 ?       ?      ?              ?         
1 1 1 -29 7   8  o 12.975  1.3193 1.8317  0.3424  1.8317  0.3424  ?       ?       12.975  1.3193 ?       ?      ?              ?         
1 1 1 -29 7   9  o 12.414  1.4485 1.7077  0.3596  1.7077  0.3596  ?       ?       12.414  1.4485 ?       ?      ?              ?         
1 1 1 -29 7   10 o 7.2982  1.9513 0.7739  0.4323  1.1255  0.5602  0.2563  0.6797  8.6105  2.8216 5.9858  2.6960 2.624628       3.902567  
1 1 1 -29 7   11 o 16.412  1.2283 3.2189  0.3673  3.4276  0.4507  2.8062  0.6336  17.763  1.2687 15.060  2.1037 2.703201       2.456653  
1 1 1 -29 7   12 o 11.792  1.5058 2.2290  0.3474  3.1267  0.4309  0.5621  0.5871  16.979  1.2689 6.6045  2.7312 10.37426       3.011595  
1 1 1 -29 7   13 f 4.3084  1.4433 -0.1488 0.2671  -0.1130 0.2965  -0.3029 0.6153  3.7526  1.7228 4.8642  2.3162 -1.111525      2.886621  
1 1 1 -29 7   14 o 9.7176  2.9068 0.0000  0.0000  ?       ?       1.4445  0.6084  ?       ?      9.7176  2.9068 ?              ?         
1 1 1 -29 8   1  o 15.035  1.8627 0.0000  0.0000  ?       ?       2.6746  0.5601  ?       ?      15.035  1.8627 ?              ?         
1 1 1 -29 8   2  o 4.6179  1.9076 0.1614  0.2859  0.1614  0.2859  ?       ?       4.6179  1.9076 ?       ?      ?              ?         
1 1 1 -29 8   3  o 12.841  1.4253 2.1118  0.2986  2.2581  0.3514  1.7316  0.5665  14.473  1.2141 11.209  2.5792 3.264231       2.850674  
1 1 1 -29 8   4  o 16.077  1.1934 3.1143  0.3511  3.4850  0.4405  2.4685  0.5814  17.958  1.2264 14.197  2.0477 3.761270       2.386849  
1 1 1 -29 8   5  o 7.4716  1.6049 0.8017  0.2715  0.9120  0.3104  0.4425  0.5602  8.6994  1.8406 6.2438  2.6296 2.455604       3.209713  
1 1 1 -29 8   6  f 14.245  1.5813 2.2832  0.4505  2.2832  0.4505  ?       ?       14.245  1.5813 ?       ?      ?              ?         
1 1 1 -29 8   7  o 10.852  1.5510 1.4341  0.2925  1.3944  0.3405  1.5462  0.5715  11.193  1.5209 10.512  2.7036 0.6812649      3.102060  
1 1 1 -29 8   8  o 10.366  1.5061 1.6185  0.2951  2.0072  0.3519  0.6971  0.5418  13.621  1.2918 7.1112  2.7211 6.510203       3.012146  
1 1 1 -29 8   9  o 4.6722  2.2148 0.0000  0.0000  ?       ?       -0.2993 0.5570  ?       ?      4.6722  2.2148 ?              ?         
1 1 1 -29 8   10 o 9.8362  1.5730 1.6451  0.3209  1.9325  0.3562  0.4061  0.7396  13.286  1.3403 6.3862  2.8462 6.900030       3.146022  
1 1 1 -29 8   11 f 16.075  1.1718 2.9560  0.3457  2.9516  0.4171  2.9657  0.6181  16.487  1.2649 15.663  1.9730 0.8238249      2.343649  
1 1 1 -29 8   12 o 10.123  1.5840 1.5076  0.2893  1.6884  0.3320  0.9384  0.5893  12.424  1.3362 7.8231  2.8724 4.600718       3.167948  
1 1 1 -29 8   13 o 9.7876  1.6553 1.2696  0.2865  1.2818  0.3246  1.2267  0.6093  10.701  1.5166 8.8747  2.9428 1.825818       3.310616  
1 1 1 -29 8   14 o 9.1624  1.6392 1.1353  0.2774  1.1613  0.3141  1.0432  0.5916  10.148  1.5475 8.1767  2.8901 1.971407       3.278340  
1 1 1 -29 9   2  o 2.9862  1.4599 -0.4515 0.2902  -0.4515 0.2902  ?       ?       2.9862  1.4599 ?       ?      ?              ?         
1 1 1 -29 9   3  o 12.340  1.3567 1.6722  0.3348  1.6722  0.3348  ?       ?       12.340  1.3567 ?       ?      ?              ?         
1 1 1 -29 9   4  o 13.748  1.2269 1.9566  0.2981  1.7060  0.3412  2.7635  0.6124  12.452  1.3702 15.043  2.0356 -2.590473      2.453787  
1 1 1 -29 9   5  o 6.5096  2.7009 0.0000  0.0000  ?       ?       0.5233  0.5771  ?       ?      6.5096  2.7009 ?              ?         
1 1 1 -29 9   6  o 8.1442  1.6505 1.1084  0.3792  1.4232  0.4065  -0.9964 1.0512  10.873  1.9392 5.4151  2.6714 5.458262       3.301054  
1 1 1 -29 9   7  o 11.302  1.4634 1.4104  0.3308  1.4104  0.3308  ?       ?       11.302  1.4634 ?       ?      ?              ?         
1 1 1 -29 9   8  o 6.3340  1.7348 0.4208  0.2666  0.3436  0.2998  0.7123  0.5827  5.5188  2.0454 7.1492  2.8025 -1.630429      3.469501  
1 1 1 -29 9   9  o 8.6801  2.8240 1.1271  0.5611  1.1271  0.5611  ?       ?       8.6801  2.8240 ?       ?      ?              ?         
1 1 1 -29 9   10 o 11.414  1.7487 2.1225  0.3563  2.3814  0.4006  1.1408  0.7801  14.725  1.3602 8.1026  3.2220 6.622565       3.497337  
1 1 1 -29 9   11 o 10.588  1.4258 1.8701  0.3348  2.6300  0.4029  0.1738  0.6019  15.533  1.2968 5.6429  2.5396 9.890338       2.851528  
1 1 1 -29 9   12 o 7.5248  2.0487 0.7154  0.3166  0.7154  0.3166  ?       ?       7.5248  2.0487 ?       ?      ?              ?         
1 1 1 -29 9   13 o 4.4746  2.1799 0.0000  0.0000  ?       ?       -0.6335 0.6287  ?       ?      4.4746  2.1799 ?              ?         
1 1 1 -29 9   14 o 6.1336  1.9542 0.2612  0.3193  0.2011  0.3350  0.8576  1.0545  4.9424  2.0546 7.3248  3.3247 -2.382390      3.908332  
1 1 1 -29 10  1  o 18.287  1.1226 3.8300  0.3850  3.9531  0.4772  3.6004  0.6515  19.120  1.2478 17.453  1.8665 1.667131       2.245232  
1 1 1 -29 10  2  o 8.6272  2.8280 0.0000  0.0000  ?       ?       1.1237  0.5627  ?       ?      8.6272  2.8280 ?              ?         
1 1 1 -29 10  4  o 9.6841  1.7078 1.2372  0.3005  1.2152  0.3425  1.3105  0.6258  10.288  1.6648 9.0804  2.9824 1.207356       3.415627  
1 1 1 -29 10  5  o 4.8914  1.7264 -0.5243 0.2854  -0.6414 0.2995  0.6370  0.9431  2.7735  1.3794 7.0094  3.1654 -4.235851      3.452880  
1 1 1 -29 10  6  o 19.137  1.2895 4.2845  0.4865  4.3453  0.6429  4.2029  0.7440  19.554  1.6440 18.719  1.9872 0.8344193      2.579082  
1 1 1 -29 10  7  o 6.9888  2.7854 0.0000  0.0000  ?       ?       0.6688  0.5842  ?       ?      6.9888  2.7854 ?              ?         
1 1 1 -29 10  8  o 3.6152  1.6945 -0.2008 0.3090  -0.2008 0.3090  ?       ?       3.6152  1.6945 ?       ?      ?              ?         
1 1 1 -29 10  9  o 8.6679  2.8589 1.1489  0.5751  1.1489  0.5751  ?       ?       8.6679  2.8589 ?       ?      ?              ?         
1 1 1 -29 10  10 o 7.0600  1.7112 0.6929  0.2813  0.7377  0.3145  0.5134  0.6289  7.6437  2.0245 6.4763  2.7593 1.167321       3.422307  
1 1 1 -29 10  11 o 8.0728  1.4094 1.0120  0.3071  1.4231  0.3530  -0.2673 0.6227  11.217  1.5733 4.9285  2.3388 6.288622       2.818783  
1 1 1 -29 10  12 f 14.317  1.4566 2.5010  0.3381  2.5174  0.3903  2.4520  0.6764  15.231  1.2814 13.404  2.6162 1.826349       2.913208  
1 1 1 -29 10  13 o 4.1696  1.4470 -0.4329 0.2838  -0.4995 0.3139  -0.1342 0.6644  3.0737  1.5064 5.2656  2.4710 -2.191873      2.894015  
1 1 1 -29 10  14 o 10.163  1.9947 1.6427  0.3975  1.6709  0.4310  1.4821  1.0287  11.907  1.8099 8.4191  3.5553 3.487415       3.989456  
1 1 1 -29 11  1  o 17.084  1.2708 3.5555  0.3896  3.8760  0.4778  2.9199  0.6729  18.913  1.2632 15.255  2.2055 3.658387       2.541648  
1 1 1 -29 11  2  o 9.6400  2.8203 0.0000  0.0000  ?       ?       1.3783  0.5780  ?       ?      9.6400  2.8203 ?              ?         
1 1 1 -29 11  3  f 15.402  2.2056 2.9835  0.6794  2.9835  0.6794  ?       ?       15.402  2.2056 ?       ?      ?              ?         
1 1 1 -29 11  4  o 9.4993  3.0068 0.0000  0.0000  ?       ?       1.4347  0.6391  ?       ?      9.4993  3.0068 ?              ?         
1 1 1 -29 11  5  o 10.816  1.4818 2.0766  0.4909  3.2352  0.5664  -1.4216 0.9843  16.758  1.6900 4.8738  2.4346 11.88458       2.963691  
1 1 1 -29 11  6  o 5.8475  1.6205 0.3940  0.3016  0.5802  0.3405  -0.2843 0.6498  6.6965  2.1997 4.9986  2.3803 1.697835       3.241062  
1 1 1 -29 11  7  o 21.089  1.2850 4.8327  0.5420  4.8327  0.5420  ?       ?       21.089  1.2850 ?       ?      ?              ?         
1 1 1 -29 11  8  f 9.0633  1.4739 1.3204  0.3125  1.7225  0.3634  0.1797  0.6121  12.439  1.4608 5.6879  2.5603 6.750955       2.947761  
1 1 1 -29 11  9  o 9.3779  2.2442 1.2805  0.4744  0.8697  0.5664  2.2453  0.8681  7.5826  2.8112 11.173  3.4991 -3.590455      4.488474  
1 1 1 -29 11  10 o 9.1177  1.6785 1.2192  0.3075  1.3265  0.3499  0.8546  0.6448  10.788  1.6215 7.4471  2.9394 3.341082       3.356954  
1 1 1 -29 11  11 o 17.306  1.3292 3.7646  0.4067  4.3045  0.5050  2.7677  0.6862  19.932  1.2669 14.681  2.3370 5.250813       2.658323  
1 1 1 -29 11  12 o 14.219  1.3185 1.8446  0.3099  1.4731  0.3414  3.5823  0.7384  11.494  1.4851 16.944  2.1791 -5.449926      2.637058  
1 1 1 -29 12  1  o 5.0293  2.3556 0.0000  0.0000  ?       ?       -0.1420 0.5931  ?       ?      5.0293  2.3556 ?              ?         
1 1 1 -29 12  2  o 6.0473  1.6723 0.4408  0.2850  0.5069  0.3236  0.2127  0.6014  6.3367  2.1446 5.7580  2.5665 0.5787730      3.344583  
1 1 1 -29 12  3  o 10.175  2.0586 1.5652  0.4403  1.6281  0.6211  1.5017  0.6243  10.445  2.8811 9.9053  2.9410 0.5397072      4.117103  
1 1 1 -29 12  4  o 6.3117  2.7399 0.0000  0.0000  ?       ?       0.4354  0.6417  ?       ?      6.3117  2.7399 ?              ?         
1 1 1 -29 12  5  o 11.734  2.1677 1.3812  0.4024  0.9633  0.4345  3.8992  1.0666  8.3594  2.4453 15.108  3.5800 -6.749053      4.335424  
1 1 1 -29 12  6  o 16.062  1.2362 2.4507  0.3400  1.9912  0.3805  4.2740  0.7579  13.405  1.4192 18.718  2.0245 -5.312934      2.472344  
1 1 1 -29 12  7  o 15.231  1.4521 2.9065  0.3716  3.0293  0.4416  2.6083  0.6878  16.637  1.3271 13.825  2.5833 2.811966       2.904272  
1 1 1 -29 12  8  o 5.0749  2.3667 -0.1009 0.5878  -0.1009 0.5878  ?       ?       5.0749  2.3667 ?       ?      ?              ?         
1 1 1 -29 12  9  o 9.2041  1.5378 1.4537  0.3322  1.7704  0.3671  0.0187  0.7814  12.619  1.4544 5.7891  2.7101 6.829931       3.075635  
1 1 1 -29 12  10 o 15.838  1.6468 3.5893  0.4255  4.7727  0.5473  1.7795  0.6767  20.937  1.3069 10.739  3.0232 10.19738       3.293629  
1 1 1 -29 12  11 o 4.7342  2.2877 0.0000  0.0000  ?       ?       -0.5025 0.6573  ?       ?      4.7342  2.2877 ?              ?         
1 1 1 -29 12  12 o 8.3732  1.5776 1.0916  0.3327  1.4019  0.3844  0.1640  0.6645  10.976  1.7510 5.7707  2.6246 5.204985       3.155105  
1 1 1 -29 13  1  o 3.8647  1.7616 -0.0825 0.3030  -0.0825 0.3030  ?       ?       3.8647  1.7616 ?       ?      ?              ?         
1 1 1 -29 13  2  o 4.7267  2.2673 0.0000  0.0000  ?       ?       -0.3966 0.6156  ?       ?      4.7267  2.2673 ?              ?         
1 1 1 -29 13  3  f 15.122  2.2501 0.0000  0.0000  ?       ?       2.8876  0.6805  ?       ?      15.122  2.2501 ?              ?         
1 1 1 -29 13  4  o 4.4653  1.5199 -0.3724 0.3781  -0.0531 0.4081  -2.3066 1.0044  4.5025  2.0502 4.4282  2.2443 0.7426643E-01  3.039791  
1 1 1 -29 13  5  o 11.355  1.8141 2.3130  0.3996  2.5673  0.4345  0.9165  1.0182  15.231  1.4263 7.4788  3.3362 7.752329       3.628283  
1 1 1 -29 13  6  o 17.407  1.3188 3.3074  0.4591  3.3074  0.4591  ?       ?       17.407  1.3188 ?       ?      ?              ?         
1 1 1 -29 13  7  o 3.2939  1.6031 -0.4567 0.3371  -0.4567 0.3371  ?       ?       3.2939  1.6031 ?       ?      ?              ?         
1 1 1 -29 13  8  o 4.5364  1.6021 -1.2617 0.5060  -1.9072 0.6406  -0.1900 0.8253  3.4540  1.7590 5.6188  2.6783 -2.164800      3.204268  
1 1 1 -29 13  9  o 6.6852  1.3254 0.4611  0.3233  1.1690  0.3656  -2.0747 0.6920  9.8086  1.9327 3.5619  1.8142 6.246681       2.650765  
1 1 1 -29 13  10 o 14.097  1.4299 2.1997  0.4031  2.1997  0.4031  ?       ?       14.097  1.4299 ?       ?      ?              ?         
1 1 1 -29 13  11 o 12.867  1.5607 1.8716  0.4017  1.8716  0.4017  ?       ?       12.867  1.5607 ?       ?      ?              ?         
1 1 1 -29 14  2  o 4.1557  1.4465 -0.7298 0.3022  -0.9973 0.3453  0.1447  0.6243  2.6763  1.3514 5.6351  2.5579 -2.958814      2.892935  
1 1 1 -29 14  3  o 3.1638  1.5788 -0.8842 0.4087  -0.8842 0.4087  ?       ?       3.1638  1.5788 ?       ?      ?              ?         
1 1 1 -29 14  4  o 7.9333  1.4571 0.9334  0.3997  1.5732  0.4363  -2.4091 0.9972  11.511  1.8952 4.3557  2.2136 7.155057       2.914105  
1 1 1 -29 14  5  o 6.2288  1.7856 0.4549  0.3144  0.4790  0.3499  0.3540  0.7168  6.1872  2.2191 6.2704  2.7981 -0.8322763E-01 3.571242  
1 1 1 -29 14  6  o 6.9143  1.8783 0.5200  0.3012  0.3943  0.3346  1.0566  0.6912  5.7778  2.1570 8.0508  3.0756 -2.273066      3.756569  
1 1 1 -29 14  7  o 7.0433  1.9480 0.4758  0.4914  1.3804  0.6746  -0.5470 0.7174  9.2042  3.0965 4.8823  2.3645 4.321957       3.896095  
1 1 1 -29 14  8  o 2.7549  1.3862 -0.8929 0.3416  -0.8929 0.3416  ?       ?       2.7549  1.3862 ?       ?      ?              ?         
1 1 1 -29 14  9  o 12.206  1.5881 1.6893  0.3877  1.6893  0.3877  ?       ?       12.206  1.5881 ?       ?      ?              ?         
1 1 1 -29 14  10 o 10.095  1.7982 1.4173  0.3392  1.4184  0.3895  1.4141  0.6901  11.014  1.7680 9.1754  3.1319 1.838653       3.596480  
1 1 1 -29 15  3  o 6.2868  1.6650 0.4576  0.3883  0.8883  0.4173  -2.3171 1.0593  8.0381  2.4082 4.5355  2.3000 3.502583       3.330087  
1 1 1 -29 15  4  o 13.094  1.6980 2.5148  0.3702  2.8711  0.4390  1.6373  0.6889  16.161  1.3582 10.027  3.1125 6.134673       3.395981  
1 1 1 -29 15  5  o 6.1651  1.8386 0.1262  0.3102  -0.1001 0.3417  1.1851  0.7390  4.0421  1.8530 8.2881  3.1761 -4.245994      3.677131  
1 1 1 -29 15  6  f 19.410  2.4524 4.9795  0.9520  4.9795  0.9520  ?       ?       19.410  2.4524 ?       ?      ?              ?         
1 1 1 -29 15  7  o 4.5097  2.2787 0.0000  0.0000  ?       ?       -2.0258 0.9867  ?       ?      4.5097  2.2787 ?              ?         
1 1 1 -29 15  8  o 11.438  1.6445 1.5004  0.3762  1.5004  0.3762  ?       ?       11.438  1.6445 ?       ?      ?              ?         
1 1 1 -28 -2  7  o 11.717  1.2619 1.6054  0.2792  2.1402  0.4124  1.1529  0.3794  13.825  1.4915 9.6095  2.0360 4.215934       2.523815  
1 1 1 -28 -2  8  o 8.2577  1.4589 0.8607  0.2410  0.7646  0.3347  0.9643  0.3474  7.7240  2.1080 8.7913  2.0174 -1.067294      2.917849  
1 1 1 -28 -2  9  o 4.2858  1.3327 -0.2208 0.2453  -0.6551 0.3250  0.3538  0.3739  2.9240  1.4519 5.6476  2.2353 -2.723518      2.665461  
1 1 1 -28 -2  10 o 15.589  1.4202 0.0000  0.0000  ?       ?       2.6888  0.4428  ?       ?      15.589  1.4202 ?              ?         
1 1 1 -28 -2  12 o 13.883  1.6360 2.2035  0.4543  2.2035  0.4543  ?       ?       13.883  1.6360 ?       ?      ?              ?         
1 1 1 -28 -2  13 o 6.3747  1.4612 0.3234  0.2672  -0.2038 0.3504  1.0557  0.4130  3.8392  1.8004 8.9102  2.3020 -5.071066      2.922439  
1 1 1 -28 -1  4  o 7.4966  1.4122 0.6458  0.2317  1.1542  0.3684  0.3133  0.2979  9.6793  1.9715 5.3139  2.0224 4.365377       2.824312  
1 1 1 -28 -1  5  o 5.4451  1.8802 -0.5623 0.6557  -1.3393 1.2182  -0.2454 0.7781  5.4653  2.7270 5.4248  2.5893 0.4041624E-01  3.760470  
1 1 1 -28 -1  6  o 3.5618  1.2044 -0.3448 0.2432  -0.4699 0.3370  -0.2087 0.3514  3.2733  1.5950 3.8502  1.8050 -0.5768573     2.408756  
1 1 1 -28 -1  7  o 10.360  1.2575 1.1101  0.2717  0.1935  0.3389  2.7575  0.4544  4.9451  2.0618 15.775  1.4401 -10.82974      2.514975  
1 1 1 -28 -1  8  o 7.0892  2.2459 0.6612  0.3565  0.6612  0.3565  ?       ?       7.0892  2.2459 ?       ?      ?              ?         
1 1 1 -28 -1  9  o 12.775  1.7730 1.9040  0.4530  1.9040  0.4530  ?       ?       12.775  1.7730 ?       ?      ?              ?         
1 1 1 -28 -1  10 o 7.0091  1.6548 0.6461  0.2702  0.5621  0.3563  0.7597  0.4144  6.5760  2.2503 7.4423  2.4268 -0.8663197     3.309578  
1 1 1 -28 -1  11 o 6.0666  2.2883 0.0000  0.0000  ?       ?       0.4521  0.3787  ?       ?      6.0666  2.2883 ?              ?         
1 1 1 -28 -1  12 o 6.1818  1.5592 0.3728  0.2756  -0.0134 0.3694  0.8571  0.4137  4.4203  1.9894 7.9432  2.4013 -3.522912      3.118354  
1 1 1 -28 -1  13 o 3.3364  1.6606 0.0000  0.0000  ?       ?       -0.8774 0.4382  ?       ?      3.3364  1.6606 ?              ?         
1 1 1 -28 -1  14 o 4.9898  2.1945 0.0000  0.0000  ?       ?       0.1142  0.4226  ?       ?      4.9898  2.1945 ?              ?         
1 1 1 -28 -1  15 o 5.3988  1.8989 -0.9227 0.7341  -1.1787 1.3594  -0.8173 0.8721  5.7670  2.8780 5.0307  2.4780 0.7363839      3.797799  
1 1 1 -28 0   2  o 7.3512  1.4127 0.6792  0.2154  0.8064  0.3106  0.5614  0.2990  8.0577  1.9466 6.6447  2.0479 1.412914       2.825489  
1 1 1 -28 0   3  o 12.911  1.4879 1.8602  0.3842  1.8602  0.3842  ?       ?       12.911  1.4879 ?       ?      ?              ?         
1 1 1 -28 0   4  o 10.160  1.9657 1.2602  0.3852  1.2602  0.3852  ?       ?       10.160  1.9657 ?       ?      ?              ?         
1 1 1 -28 0   5  o 3.1783  1.5654 0.0000  0.0000  ?       ?       -0.5992 0.3534  ?       ?      3.1783  1.5654 ?              ?         
1 1 1 -28 0   6  o 4.8949  1.7386 -1.4692 0.7055  -2.4018 1.3223  -1.0980 0.8342  5.0948  2.5807 4.6949  2.3305 0.3999157      3.477219  
1 1 1 -28 0   7  o 8.8710  1.5859 1.0260  0.2911  1.3552  0.4179  0.7159  0.4056  10.455  2.0723 7.2866  2.4011 3.168694       3.171726  
1 1 1 -28 0   8  o 4.5790  1.3944 -0.0468 0.2555  -0.4225 0.3563  0.3509  0.3666  3.4846  1.6840 5.6733  2.2230 -2.188664      2.788807  
1 1 1 -28 0   9  o 10.902  1.3933 1.4312  0.2938  1.6743  0.4139  1.1844  0.4170  12.119  1.7076 9.6845  2.2021 2.434381       2.786569  
1 1 1 -28 0   10 o 8.5296  2.3361 0.9544  0.4101  0.9544  0.4101  ?       ?       8.5296  2.3361 ?       ?      ?              ?         
1 1 1 -28 0   11 o 9.6272  2.5330 0.0000  0.0000  ?       ?       1.2683  0.4943  ?       ?      9.6272  2.5330 ?              ?         
1 1 1 -28 0   12 o 13.440  1.2506 2.0937  0.3327  1.7413  0.4564  2.4932  0.4859  12.110  1.8843 14.771  1.6449 -2.660699      2.501232  
1 1 1 -28 0   14 o 9.6249  2.3935 0.0000  0.0000  ?       ?       1.2399  0.4594  ?       ?      9.6249  2.3935 ?              ?         
1 1 1 -28 0   15 o 7.5885  2.4795 0.7955  0.4326  0.7955  0.4326  ?       ?       7.5885  2.4795 ?       ?      ?              ?         
1 1 1 -28 0   16 o 9.6126  2.7855 1.8210  0.7497  3.5918  1.5345  1.2658  0.8592  10.952  4.4546 8.2735  3.3456 2.678130       5.571022  
1 1 1 -28 1   1  o 4.9023  2.0262 0.0000  0.0000  ?       ?       0.2003  0.3229  ?       ?      4.9023  2.0262 ?              ?         
1 1 1 -28 1   2  o 15.716  1.3986 2.7206  0.4396  2.7206  0.4396  ?       ?       15.716  1.3986 ?       ?      ?              ?         
1 1 1 -28 1   3  o 9.2754  1.3454 1.0234  0.2517  1.6618  0.3816  0.5315  0.3349  12.115  1.5749 6.4359  2.1818 5.678948       2.690812  
1 1 1 -28 1   4  o 10.733  2.2820 1.5577  0.3715  2.8560  1.4151  1.4616  0.3850  10.207  4.2317 11.260  1.7097 -1.053138      4.564008  
1 1 1 -28 1   5  o 25.236  1.5072 0.0000  0.0000  ?       ?       7.0421  0.7607  ?       ?      25.236  1.5072 ?              ?         
1 1 1 -28 1   6  f 7.3846  1.5832 0.6697  0.2990  1.1083  0.4069  0.1552  0.4407  9.4659  2.1911 5.3032  2.2860 4.162706       3.166470  
1 1 1 -28 1   7  o 9.9426  3.4906 0.0000  0.0000  ?       ?       1.6313  0.8616  ?       ?      9.9426  3.4906 ?              ?         
1 1 1 -28 1   8  o 5.3092  2.2453 0.0000  0.0000  ?       ?       0.1866  0.4112  ?       ?      5.3092  2.2453 ?              ?         
1 1 1 -28 1   9  o 20.311  1.4275 0.0000  0.0000  ?       ?       4.4746  0.5799  ?       ?      20.311  1.4275 ?              ?         
1 1 1 -28 1   11 o 6.9706  1.7349 0.5388  0.3366  0.9980  0.4804  0.0962  0.4716  8.6675  2.5812 5.2737  2.3188 3.393790       3.469828  
1 1 1 -28 1   12 o 7.5886  1.7134 0.7520  0.3028  0.9242  0.4135  0.5529  0.4446  8.4795  2.3554 6.6978  2.4890 1.781700       3.426867  
1 1 1 -28 1   13 o 5.6275  2.3076 0.3041  0.4152  0.3041  0.4152  ?       ?       5.6275  2.3076 ?       ?      ?              ?         
1 1 1 -28 1   14 o 4.9249  2.1750 0.0956  0.4202  0.0956  0.4202  ?       ?       4.9249  2.1750 ?       ?      ?              ?         
1 1 1 -28 1   15 o 21.201  1.5290 0.0000  0.0000  ?       ?       5.0514  0.6483  ?       ?      21.201  1.5290 ?              ?         
1 1 1 -28 1   16 o 11.031  2.3018 2.4500  0.8194  -0.2892 1.4143  3.8338  1.0053  6.4851  3.1844 15.578  3.3245 -9.092641      4.603575  
1 1 1 -28 1   17 o 5.9861  2.0474 -0.1639 0.7086  -0.9883 1.4837  0.0797  0.8065  6.0627  3.0229 5.9095  2.7623 0.1532254      4.094890  
1 1 1 -28 2   1  o 7.0286  1.5761 0.6197  0.2482  0.4778  0.3224  0.8261  0.3888  6.1818  2.1384 7.8754  2.3160 -1.693614      3.152273  
1 1 1 -28 2   2  o 5.5998  1.4891 0.3110  0.2520  -0.0086 0.3631  0.6079  0.3499  4.3891  1.9740 6.8106  2.2302 -2.421517      2.978291  
1 1 1 -28 2   3  o 11.600  1.4147 1.6211  0.3126  1.1672  0.4334  2.1132  0.4514  9.5224  2.2985 13.677  1.6500 -4.154728      2.829462  
1 1 1 -28 2   4  f 22.900  1.5188 5.7502  0.6956  5.7502  0.6956  ?       ?       22.900  1.5188 ?       ?      ?              ?         
1 1 1 -28 2   5  o 11.201  1.3620 1.4513  0.2961  1.3798  0.3917  1.5467  0.4524  11.040  1.7742 11.363  2.0670 -0.3227034     2.724004  
1 1 1 -28 2   6  o 8.8330  1.6264 1.0007  0.2913  1.0753  0.4043  0.9202  0.4200  9.2637  2.2099 8.4023  2.3868 0.8614597      3.252760  
1 1 1 -28 2   7  o 9.2437  2.5922 1.6878  0.7459  1.3336  1.3425  1.8459  0.8971  8.3224  3.7665 10.165  3.5624 -1.842559      5.184304  
1 1 1 -28 2   9  o 11.316  2.1463 1.5840  0.4681  1.5840  0.4681  ?       ?       11.316  2.1463 ?       ?      ?              ?         
1 1 1 -28 2   11 o 12.013  2.2346 1.7927  0.5168  1.7927  0.5168  ?       ?       12.013  2.2346 ?       ?      ?              ?         
1 1 1 -28 2   12 o 8.4484  1.3665 0.7305  0.3543  1.8831  0.4784  -0.6697 0.5272  12.803  1.8682 4.0936  1.9947 8.709519       2.732924  
1 1 1 -28 2   13 o 4.9219  2.1925 0.0138  0.4384  0.0138  0.4384  ?       ?       4.9219  2.1925 ?       ?      ?              ?         
1 1 1 -28 2   14 o 10.463  1.6637 1.4118  0.3423  1.6919  0.4844  1.1322  0.4839  11.753  2.1400 9.1731  2.5480 2.580000       3.327417  
1 1 1 -28 2   15 f 9.6093  2.5335 0.0000  0.0000  ?       ?       1.2788  0.4939  ?       ?      9.6093  2.5335 ?              ?         
1 1 1 -28 2   16 o 3.9194  1.3487 -0.5603 0.3374  -0.6772 0.4804  -0.4465 0.4739  3.7790  1.8558 4.0599  1.9576 -0.2809002     2.697404  
1 1 1 -28 2   17 o 10.883  2.8210 2.5914  0.7872  3.1005  1.4909  2.3945  0.9270  10.375  4.3251 11.391  3.6229 -1.015864      5.641973  
1 1 1 -28 3   1  o 6.5669  1.4287 0.3494  0.2958  1.1448  0.4098  -0.5159 0.4274  9.4123  2.2118 3.7215  1.8092 5.690788       2.857497  
1 1 1 -28 3   2  o 11.681  1.3130 1.5843  0.2963  1.8716  0.4279  1.3196  0.4107  12.908  1.6574 10.454  2.0368 2.454050       2.625988  
1 1 1 -28 3   3  o 9.9909  2.1611 1.2197  0.4196  1.2197  0.4196  ?       ?       9.9909  2.1611 ?       ?      ?              ?         
1 1 1 -28 3   4  o 4.1925  1.9676 -0.2550 0.4215  -0.2550 0.4215  ?       ?       4.1925  1.9676 ?       ?      ?              ?         
1 1 1 -28 3   5  o 12.986  3.3947 0.0000  0.0000  ?       ?       2.7027  0.8915  ?       ?      12.986  3.3947 ?              ?         
1 1 1 -28 3   6  o 6.8672  1.5215 0.4528  0.2950  -0.1539 0.4033  1.1509  0.4326  4.2890  1.9848 9.4453  2.3067 -5.156255      3.043055  
1 1 1 -28 3   7  o 6.1912  2.3977 0.0000  0.0000  ?       ?       0.4468  0.4239  ?       ?      6.1912  2.3977 ?              ?         
1 1 1 -28 3   8  o 6.0919  2.1231 -1.0950 0.7262  0.9335  1.3683  -1.8903 0.8568  7.8799  3.6501 4.3039  2.1696 3.575997       4.246199  
1 1 1 -28 3   9  o 15.575  1.6965 0.0000  0.0000  ?       ?       2.7443  0.5285  ?       ?      15.575  1.6965 ?              ?         
1 1 1 -28 3   11 o 4.0199  1.9400 0.0000  0.0000  ?       ?       -0.4795 0.4680  ?       ?      4.0199  1.9400 ?              ?         
1 1 1 -28 3   12 o 10.816  1.5929 1.1800  0.4012  0.1504  0.4928  3.2046  0.6910  5.3940  2.3710 16.237  2.1279 -10.84306      3.185827  
1 1 1 -28 3   13 o 15.692  1.3086 2.8309  0.4072  3.2684  0.5846  2.4187  0.5675  17.012  1.7182 14.373  1.9742 2.638854       2.617224  
1 1 1 -28 3   14 o 10.260  2.3412 1.3233  0.4700  1.3233  0.4700  ?       ?       10.260  2.3412 ?       ?      ?              ?         
1 1 1 -28 3   15 o 6.4044  1.8133 0.4730  0.3517  0.3694  0.4734  0.6005  0.5254  5.9868  2.4610 6.8220  2.6637 -0.8351903     3.626585  
1 1 1 -28 3   16 o 16.259  1.2928 3.1180  0.4182  2.7759  0.5867  3.4709  0.5961  15.213  1.9284 17.305  1.7223 -2.091759      2.585570  
1 1 1 -28 3   17 o 8.2876  2.6287 0.9885  0.7429  3.0827  1.5982  0.4113  0.8391  10.032  4.3391 6.5428  2.9685 3.489468       5.257331  
1 1 1 -28 3   18 o 10.007  3.5511 0.0000  0.0000  ?       ?       1.9290  0.8939  ?       ?      10.007  3.5511 ?              ?         
1 1 1 -28 4   1  o 13.638  1.2416 2.0882  0.3360  2.4817  0.5043  1.7743  0.4505  14.830  1.7004 12.446  1.8097 2.384050       2.483175  
1 1 1 -28 4   2  o 13.773  1.9378 0.0000  0.0000  ?       ?       2.1945  0.5338  ?       ?      13.773  1.9378 ?              ?         
1 1 1 -28 4   4  o 3.5493  1.7481 -0.7300 0.4423  -0.7300 0.4423  ?       ?       3.5493  1.7481 ?       ?      ?              ?         
1 1 1 -28 4   5  o 8.2675  3.3588 0.0000  0.0000  ?       ?       1.1101  0.8713  ?       ?      8.2675  3.3588 ?              ?         
1 1 1 -28 4   6  o 14.760  1.7471 2.4619  0.5157  2.4619  0.5157  ?       ?       14.760  1.7471 ?       ?      ?              ?         
1 1 1 -28 4   7  o 4.2409  1.3970 -0.4559 0.3130  0.1229  0.4424  -1.0365 0.4430  5.2329  2.2733 3.2489  1.6244 1.983994       2.794013  
1 1 1 -28 4   8  o 6.0891  2.1228 -1.0084 0.7560  0.2989  1.4167  -1.5289 0.8939  7.4500  3.5318 4.7282  2.3559 2.721835       4.245510  
1 1 1 -28 4   9  o 13.314  1.4486 2.0891  0.3656  1.5543  0.5037  2.6849  0.5316  11.158  2.3327 15.470  1.7181 -4.312608      2.897175  
1 1 1 -28 4   10 o 8.1143  1.4808 0.5388  0.3610  1.8306  0.5243  -0.6256 0.4978  12.217  2.2283 4.0113  1.9509 8.206003       2.961638  
1 1 1 -28 4   11 o 5.8854  2.9400 -1.6692 1.4361  -1.6692 1.4361  ?       ?       5.8854  2.9400 ?       ?      ?              ?         
1 1 1 -28 4   12 o 7.8396  1.7120 0.7909  0.4070  1.5055  0.5162  -0.3835 0.6617  10.699  2.4619 4.9805  2.3798 5.718327       3.424084  
1 1 1 -28 4   14 o 12.114  2.4673 0.0000  0.0000  ?       ?       1.8766  0.5770  ?       ?      12.114  2.4673 ?              ?         
1 1 1 -28 4   15 o 13.487  2.2166 0.0000  0.0000  ?       ?       2.2014  0.5979  ?       ?      13.487  2.2166 ?              ?         
1 1 1 -28 4   16 o 7.6467  1.7940 0.7641  0.3650  0.2359  0.5062  1.3362  0.5268  5.5791  2.4278 9.7144  2.6419 -4.135371      3.588021  
1 1 1 -28 4   17 o 6.9544  2.2250 0.4099  0.7964  -2.5930 1.6910  1.2658  0.9028  5.6504  2.8740 8.2584  3.3974 -2.607991      4.449970  
1 1 1 -28 4   18 o 9.1384  2.8245 0.8597  0.8339  5.2239  1.8072  -0.3208 0.9399  12.578  4.9343 5.6990  2.7501 6.878858       5.648964  
1 1 1 -28 5   1  o 8.8459  1.4559 0.6935  0.3355  2.0500  0.5429  -0.1448 0.4268  13.206  2.0554 4.4856  2.0624 8.720598       2.911744  
1 1 1 -28 5   2  o 7.8018  2.6134 0.0000  0.0000  ?       ?       0.8399  0.4805  ?       ?      7.8018  2.6134 ?              ?         
1 1 1 -28 5   3  o 5.4480  2.3093 0.0000  0.0000  ?       ?       0.2303  0.4366  ?       ?      5.4480  2.3093 ?              ?         
1 1 1 -28 5   5  o 21.818  1.2828 5.0300  0.5291  4.3202  0.6356  6.6302  0.9544  19.765  1.6080 23.870  1.9992 -4.104868      2.565616  
1 1 1 -28 5   6  o 3.5240  1.7484 0.0000  0.0000  ?       ?       -0.9036 0.4666  ?       ?      3.5240  1.7484 ?              ?         
1 1 1 -28 5   7  o 6.0178  2.4650 0.0000  0.0000  ?       ?       0.3362  0.4732  ?       ?      6.0178  2.4650 ?              ?         
1 1 1 -28 5   8  f 7.4954  2.4458 0.1255  0.7441  1.6700  1.4304  -0.4476 0.8713  9.2841  4.0605 5.7067  2.7277 3.577466       4.891631  
1 1 1 -28 5   9  o 5.1263  2.3099 -0.0181 0.4995  -0.0181 0.4995  ?       ?       5.1263  2.3099 ?       ?      ?              ?         
1 1 1 -28 5   10 o 17.107  1.7853 0.0000  0.0000  ?       ?       3.3004  0.6108  ?       ?      17.107  1.7853 ?              ?         
1 1 1 -28 5   11 o 7.9868  1.8253 0.7552  0.3674  0.2720  0.4870  1.3939  0.5599  5.8138  2.4502 10.160  2.7061 -4.345852      3.650540  
1 1 1 -28 5   12 o 3.6957  1.3132 -1.3222 0.4139  -1.1529 0.5186  -1.6192 0.6870  3.5137  1.7568 3.8777  1.9522 -0.3640153     2.626341  
1 1 1 -28 5   13 o 12.911  2.0567 2.0055  0.5311  2.0055  0.5311  ?       ?       12.911  2.0567 ?       ?      ?              ?         
1 1 1 -28 5   14 o 4.9469  2.2579 -0.0685 0.5012  -0.0685 0.5012  ?       ?       4.9469  2.2579 ?       ?      ?              ?         
1 1 1 -28 5   15 f 11.647  2.3873 1.7052  0.5370  1.7052  0.5370  ?       ?       11.647  2.3873 ?       ?      ?              ?         
1 1 1 -28 5   16 o 10.203  1.4668 1.2052  0.3972  -0.1855 0.5385  2.8643  0.5882  4.8016  2.2481 15.604  1.8848 -10.80223      2.933687  
1 1 1 -28 5   17 o 9.3051  2.4440 1.8835  0.8261  -0.5063 1.6709  2.6567  0.9504  6.5632  3.2634 12.047  3.6391 -5.483784      4.888020  
1 1 1 -28 6   1  o 11.201  1.5886 0.3193  0.2668  -0.0166 0.2774  4.4873  0.9770  3.9576  1.7550 18.445  2.6485 -14.48688      3.177227  
1 1 1 -28 6   2  o 6.1734  1.7240 0.3485  0.3540  0.7816  0.4856  -0.1426 0.5171  7.5208  2.6223 4.8261  2.2388 2.694684       3.447980  
1 1 1 -28 6   3  o 4.7865  2.1868 0.0000  0.0000  ?       ?       -0.0944 0.4714  ?       ?      4.7865  2.1868 ?              ?         
1 1 1 -28 6   4  o 28.098  1.0933 8.3411  0.6028  10.816  0.9618  6.7398  0.7737  31.430  1.5301 24.765  1.5620 6.664454       2.186511  
1 1 1 -28 6   5  o 21.569  1.4068 5.3874  0.6046  5.7516  0.8463  5.0077  0.8641  22.466  1.8836 20.672  2.0900 1.793613       2.813507  
1 1 1 -28 6   6  o 9.6812  2.5567 1.2163  0.5024  1.2163  0.5024  ?       ?       9.6812  2.5567 ?       ?      ?              ?         
1 1 1 -28 6   7  o 15.414  1.3350 2.6706  0.4020  2.0075  0.5422  3.4802  0.5991  13.127  2.0652 17.701  1.6923 -4.573342      2.669996  
1 1 1 -28 6   8  o 6.4312  2.9629 0.0000  0.0000  ?       ?       0.0455  0.8859  ?       ?      6.4312  2.9629 ?              ?         
1 1 1 -28 6   9  o 19.151  1.2803 4.1408  0.4884  3.7652  0.6913  4.5151  0.6901  18.170  1.9025 20.132  1.7140 -1.961977      2.560700  
1 1 1 -28 6   10 o 13.919  1.5804 2.2731  0.4041  3.6250  0.6200  1.2745  0.5329  18.022  1.7202 9.8163  2.6517 8.205553       3.160839  
1 1 1 -28 6   11 o 16.248  1.4574 3.0107  0.4423  4.3000  0.6793  2.0620  0.5827  19.584  1.7344 12.913  2.3428 6.671562       2.914878  
1 1 1 -28 6   12 o 8.0840  2.0416 0.9324  0.4192  0.9996  0.5390  0.8294  0.6670  8.4722  2.7678 7.6958  3.0020 0.7763910      4.083263  
1 1 1 -28 6   13 f 15.127  1.8828 2.6706  0.5696  2.6706  0.5696  ?       ?       15.127  1.8828 ?       ?      ?              ?         
1 1 1 -28 6   14 o 12.092  2.5661 0.0000  0.0000  ?       ?       1.9399  0.6018  ?       ?      12.092  2.5661 ?              ?         
1 1 1 -28 6   15 o 9.0489  2.8386 0.0000  0.0000  ?       ?       1.1456  0.5710  ?       ?      9.0489  2.8386 ?              ?         
1 1 1 -28 6   17 o 5.3407  2.6327 0.0000  0.0000  ?       ?       -0.8883 1.0157  ?       ?      5.3407  2.6327 ?              ?         
1 1 1 -28 6   18 o 8.0174  1.4411 1.0579  0.3575  1.4893  0.3830  -1.8621 0.9964  11.390  1.6812 4.6449  2.3411 6.744975       2.882236  
1 1 1 -28 7   1  o 8.1370  1.4071 0.9545  0.2594  1.2410  0.3088  0.2671  0.4783  10.613  1.4549 5.6615  2.4090 4.951046       2.814225  
1 1 1 -28 7   2  o 10.378  1.6747 1.3785  0.3975  2.4123  0.5840  0.4865  0.5425  14.243  2.0502 6.5117  2.6486 7.731754       3.349379  
1 1 1 -28 7   3  o 17.577  1.1551 3.2585  0.4061  3.2585  0.4061  ?       ?       17.577  1.1551 ?       ?      ?              ?         
1 1 1 -28 7   4  o 20.255  1.1945 4.3332  0.4839  4.3332  0.4839  ?       ?       20.255  1.1945 ?       ?      ?              ?         
1 1 1 -28 7   5  o 6.7152  1.9379 0.5335  0.2747  0.5335  0.2747  ?       ?       6.7152  1.9379 ?       ?      ?              ?         
1 1 1 -28 7   6  o 9.9287  1.3932 1.5296  0.2810  2.0508  0.3336  0.2542  0.5218  13.942  1.1963 5.9157  2.5166 8.025971       2.786430  
1 1 1 -28 7   7  o 15.118  1.1393 2.5942  0.3053  2.7196  0.3645  2.2989  0.5592  16.100  1.1319 14.137  1.9777 1.962683       2.278669  
1 1 1 -28 7   8  f 13.105  1.9512 2.7034  0.4335  3.0166  0.4864  1.4958  0.9552  16.701  1.4562 9.5091  3.6205 7.191834       3.902395  
1 1 1 -28 7   9  o 8.7794  2.8483 0.0000  0.0000  ?       ?       1.0582  0.5709  ?       ?      8.7794  2.8483 ?              ?         
1 1 1 -28 7   10 o 17.944  1.2057 3.4021  0.4327  3.4021  0.4327  ?       ?       17.944  1.2057 ?       ?      ?              ?         
1 1 1 -28 7   12 o 12.596  1.9090 2.3041  0.4886  3.0327  0.6399  1.2852  0.7567  16.127  1.9838 9.0650  3.2621 7.062205       3.817920  
1 1 1 -28 7   13 o 18.338  1.1817 3.5824  0.4334  3.5824  0.4334  ?       ?       18.338  1.1817 ?       ?      ?              ?         
1 1 1 -28 7   14 o 16.377  1.2638 3.3040  0.3669  3.8554  0.4590  2.3275  0.6108  18.999  1.2079 13.755  2.2202 5.243704       2.527542  
1 1 1 -28 7   15 o 9.0140  1.6967 0.9289  0.2947  0.9289  0.2947  ?       ?       9.0140  1.6967 ?       ?      ?              ?         
1 1 1 -28 7   16 o 7.7787  1.7535 0.5384  0.2494  0.3526  0.2727  1.4890  0.6168  5.5297  1.9615 10.028  2.9070 -4.498129      3.506928  
1 1 1 -28 7   17 o 12.572  1.9209 2.8221  0.4790  3.2659  0.5451  1.3175  1.0036  16.946  1.6082 8.1979  3.4889 8.748493       3.841752  
1 1 1 -28 7   18 o 12.957  2.0966 1.7715  0.3885  1.4788  0.4147  3.8750  1.1118  11.193  1.8524 14.721  3.7618 -3.527473      4.193133  
1 1 1 -28 8   1  o 7.8742  1.4963 0.8779  0.2654  1.0592  0.3076  0.3497  0.5251  9.7290  1.5811 6.0193  2.5409 3.709776       2.992686  
1 1 1 -28 8   2  o 7.4804  1.7837 0.6102  0.4123  1.3619  0.5502  -0.3518 0.6225  10.014  2.6897 4.9472  2.3434 5.066418       3.567376  
1 1 1 -28 8   3  o 3.1205  1.1220 -0.9341 0.2630  -0.8888 0.3016  -1.0779 0.5374  2.5320  1.2770 3.7091  1.8452 -1.177144      2.243943  
1 1 1 -28 8   4  o 4.7537  1.4499 0.0600  0.2623  0.2889  0.2735  -2.5656 0.9262  5.2884  1.9547 4.2190  2.1418 1.069456       2.899725  
1 1 1 -28 8   5  o 4.9926  2.2882 0.0000  0.0000  ?       ?       -0.1278 0.5207  ?       ?      4.9926  2.2882 ?              ?         
1 1 1 -28 8   6  o 17.925  1.1764 3.7644  0.3859  4.9616  0.5221  2.3230  0.5729  21.680  1.2040 14.171  2.0213 7.508954       2.352748  
1 1 1 -28 8   7  o 20.357  1.0204 4.2706  0.3845  3.9523  0.4572  5.0401  0.7108  19.370  1.1801 21.345  1.6650 -1.974695      2.040843  
1 1 1 -28 8   8  o 5.8363  1.8639 0.0320  0.2736  -0.0407 0.2875  0.7262  0.8891  3.9899  1.7766 7.6826  3.2771 -3.692701      3.727708  
1 1 1 -28 8   9  o 4.5293  1.4739 -0.0863 0.2423  -0.1077 0.2696  0.0039  0.5529  3.6609  1.6668 5.3976  2.4313 -1.736628      2.947761  
1 1 1 -28 8   10 o 9.7125  1.5317 1.0294  0.2975  1.0294  0.2975  ?       ?       9.7125  1.5317 ?       ?      ?              ?         
1 1 1 -28 8   11 o 22.954  1.2760 5.6110  0.5858  5.6110  0.5858  ?       ?       22.954  1.2760 ?       ?      ?              ?         
1 1 1 -28 8   12 o 9.0990  2.1078 1.1529  0.4399  0.8794  0.5652  1.5732  0.7006  7.9501  2.8235 10.248  3.1303 -2.297874      4.215546  
1 1 1 -28 8   13 o 10.007  2.8244 0.0000  0.0000  ?       ?       1.4387  0.5899  ?       ?      10.007  2.8244 ?              ?         
1 1 1 -28 8   14 o 15.197  1.5145 3.1540  0.3638  3.7817  0.4429  1.8507  0.6381  18.860  1.1741 11.534  2.7922 7.326445       3.028969  
1 1 1 -28 8   15 o 13.251  1.5728 2.4659  0.3384  2.9690  0.4075  1.3487  0.6073  16.725  1.2184 9.7768  2.9001 6.947891       3.145664  
1 1 1 -28 8   16 o 10.805  1.4914 1.2994  0.3223  1.2994  0.3223  ?       ?       10.805  1.4914 ?       ?      ?              ?         
1 1 1 -28 8   17 o 5.3054  1.7772 -0.0314 0.3415  -0.0604 0.3650  0.1727  0.9681  4.2735  1.9441 6.3373  2.9755 -2.063768      3.554327  
1 1 1 -28 8   18 o 4.4436  2.2466 0.0000  0.0000  ?       ?       -2.1477 0.9851  ?       ?      4.4436  2.2466 ?              ?         
1 1 1 -28 9   1  o 17.148  1.4511 3.2263  0.4764  4.7608  0.8286  2.4685  0.5822  19.899  2.0820 14.398  2.0219 5.501096       2.902175  
1 1 1 -28 9   2  o 7.0692  2.8686 0.0000  0.0000  ?       ?       0.6146  0.6348  ?       ?      7.0692  2.8686 ?              ?         
1 1 1 -28 9   3  o 8.7647  1.3126 1.1537  0.2834  1.7112  0.3378  -0.1720 0.5209  12.641  1.3362 4.8886  2.2597 7.752150       2.625249  
1 1 1 -28 9   4  o 8.2157  1.2854 1.1770  0.2939  1.5402  0.3073  -2.7035 1.0044  12.035  1.2767 4.3961  2.2315 7.639327       2.570868  
1 1 1 -28 9   5  o 20.876  1.0668 4.7906  0.4220  4.9249  0.5262  4.5484  0.7064  21.583  1.2189 20.169  1.7511 1.413948       2.133542  
1 1 1 -28 9   6  o 15.662  1.1141 2.5797  0.3160  2.4375  0.3715  2.9520  0.6012  15.183  1.2235 16.141  1.8623 -0.9579496     2.228252  
1 1 1 -28 9   7  o 6.0095  1.4138 0.4201  0.2539  0.6854  0.2854  -0.5886 0.5565  7.6404  1.8782 4.3786  2.1137 3.261775       2.827646  
1 1 1 -28 9   8  o 6.4249  1.7995 0.4568  0.3153  0.5521  0.3368  -0.2188 0.8971  6.7660  2.1871 6.0839  2.8583 0.6820855      3.599094  
1 1 1 -28 9   9  o 8.4325  1.7921 0.8218  0.2932  0.8218  0.2932  ?       ?       8.4325  1.7921 ?       ?      ?              ?         
1 1 1 -28 9   10 o 13.092  1.4177 1.9690  0.3092  1.9467  0.3580  2.0343  0.6133  13.496  1.3264 12.689  2.5059 0.8067904      2.835302  
1 1 1 -28 9   11 o 6.4244  1.6616 -0.0175 0.2782  -0.3649 0.3135  1.2703  0.6036  3.3542  1.6111 9.4947  2.9065 -6.140481      3.323164  
1 1 1 -28 9   12 o 20.596  1.5812 5.1951  0.6441  5.4700  0.8729  4.8665  0.9544  21.526  2.0276 19.665  2.4267 1.861689       3.162312  
1 1 1 -28 9   13 o 11.450  1.5759 1.3726  0.2973  1.1605  0.3322  2.2246  0.6659  10.138  1.6384 12.762  2.6926 -2.623601      3.151881  
1 1 1 -28 9   14 o 13.322  1.6180 2.6968  0.3853  3.7580  0.4863  0.9060  0.6317  18.706  1.2997 7.9374  2.9635 10.76905       3.235988  
1 1 1 -28 9   15 o 15.901  1.2330 2.3637  0.3235  2.0253  0.3579  3.8751  0.7564  13.741  1.3024 18.062  2.0940 -4.320866      2.466026  
1 1 1 -28 9   16 o 15.632  2.2924 0.0000  0.0000  ?       ?       3.1258  0.7167  ?       ?      15.632  2.2924 ?              ?         
1 1 1 -28 9   17 o 8.4399  1.7999 1.1925  0.3895  1.4054  0.4248  0.0680  0.9762  10.642  2.0696 6.2379  2.9455 4.403872       3.599894  
1 1 1 -28 9   18 o 6.2102  1.5815 0.4708  0.3489  0.8463  0.3702  -2.5010 1.0416  8.0151  2.2296 4.4053  2.2435 3.609772       3.162984  
1 1 1 -28 10  1  o 6.5461  1.8505 0.4975  0.3726  0.6963  0.5358  0.3113  0.5185  7.1775  2.7177 5.9147  2.5121 1.262789       3.700914  
1 1 1 -28 10  2  o 5.7360  1.5640 0.1411  0.3531  0.7197  0.4064  -1.6426 0.7135  7.4866  2.4005 3.9853  2.0053 3.501323       3.127931  
1 1 1 -28 10  3  o 18.165  1.0584 3.4750  0.3566  3.2803  0.4264  3.9276  0.6502  17.604  1.2110 18.725  1.7361 -1.120819      2.116760  
1 1 1 -28 10  5  o 17.282  1.2321 3.1618  0.4259  3.1618  0.4259  ?       ?       17.282  1.2321 ?       ?      ?              ?         
1 1 1 -28 10  6  o 9.5626  1.5274 0.9966  0.2921  0.9966  0.2921  ?       ?       9.5626  1.5274 ?       ?      ?              ?         
1 1 1 -28 10  7  o 5.8375  1.6673 0.0177  0.2523  -0.1745 0.2784  0.9040  0.5978  3.5387  1.6419 8.1362  2.9022 -4.597464      3.334506  
1 1 1 -28 10  8  o 6.1243  2.9257 0.0000  0.0000  ?       ?       -0.3915 0.9988  ?       ?      6.1243  2.9257 ?              ?         
1 1 1 -28 10  10 f 6.4170  2.7320 0.0000  0.0000  ?       ?       0.3643  0.6158  ?       ?      6.4170  2.7320 ?              ?         
1 1 1 -28 10  11 o 17.559  2.1349 3.6733  0.7497  3.6733  0.7497  ?       ?       17.559  2.1349 ?       ?      ?              ?         
1 1 1 -28 10  12 o 13.722  1.8097 2.1902  0.3432  2.0750  0.3705  2.8867  0.9109  13.841  1.3383 13.602  3.3628 0.2389727      3.619343  
1 1 1 -28 10  13 o 6.0689  1.4204 0.4249  0.2854  0.7892  0.3153  -1.2238 0.6708  8.0360  1.9736 4.1018  2.0434 3.934192       2.840884  
1 1 1 -28 10  15 o 13.062  1.4691 1.8801  0.3838  1.8801  0.3838  ?       ?       13.062  1.4691 ?       ?      ?              ?         
1 1 1 -28 10  16 o 10.112  1.5038 1.8656  0.4464  2.6317  0.4991  -1.1981 0.9980  15.163  1.6457 5.0615  2.5174 10.10113       3.007658  
1 1 1 -28 10  17 o 10.565  2.0112 1.7988  0.4181  1.8580  0.4563  1.4893  1.0432  12.594  1.8116 8.5365  3.5914 4.057810       4.022431  
1 1 1 -28 11  1  o 5.4480  2.4529 0.0806  0.5622  0.0806  0.5622  ?       ?       5.4480  2.4529 ?       ?      ?              ?         
1 1 1 -28 11  2  o 8.8663  1.6787 1.1442  0.3060  1.2714  0.3387  0.5806  0.7129  10.712  1.5810 7.0201  2.9619 3.692389       3.357436  
1 1 1 -28 11  3  o 3.6024  1.6843 -0.2053 0.3001  -0.2053 0.3001  ?       ?       3.6024  1.6843 ?       ?      ?              ?         
1 1 1 -28 11  4  o 4.3378  2.1726 0.0000  0.0000  ?       ?       -1.7330 0.8165  ?       ?      4.3378  2.1726 ?              ?         
1 1 1 -28 11  5  o 15.266  1.2387 2.4698  0.3782  2.4698  0.3782  ?       ?       15.266  1.2387 ?       ?      ?              ?         
1 1 1 -28 11  6  o 12.137  1.5759 2.1543  0.3404  2.7964  0.4177  0.8855  0.5872  16.208  1.2886 8.0658  2.8764 8.142165       3.151854  
1 1 1 -28 11  7  o 6.0531  2.9209 0.0000  0.0000  ?       ?       -0.5852 1.0601  ?       ?      6.0531  2.9209 ?              ?         
1 1 1 -28 11  8  o 19.513  1.2370 4.5089  0.4443  5.3491  0.5729  3.2417  0.7036  22.423  1.2775 16.604  2.1186 5.818354       2.473962  
1 1 1 -28 11  9  o 10.368  1.4404 1.1639  0.2987  1.1639  0.2987  ?       ?       10.368  1.4404 ?       ?      ?              ?         
1 1 1 -28 11  10 o 26.951  1.4282 7.8796  0.7699  7.8796  0.7699  ?       ?       26.951  1.4282 ?       ?      ?              ?         
1 1 1 -28 11  11 o 21.563  1.6775 5.8336  0.7228  5.8750  1.0069  5.7895  1.0383  21.746  2.3151 21.379  2.4284 0.3670006      3.355075  
1 1 1 -28 11  12 o 12.490  1.4006 1.7073  0.3499  1.7073  0.3499  ?       ?       12.490  1.4006 ?       ?      ?              ?         
1 1 1 -28 11  13 o 5.2574  2.4643 0.0000  0.0000  ?       ?       -0.2199 0.6536  ?       ?      5.2574  2.4643 ?              ?         
1 1 1 -28 11  15 o 8.9704  1.9348 0.9868  0.3372  0.9868  0.3372  ?       ?       8.9704  1.9348 ?       ?      ?              ?         
1 1 1 -28 11  16 o 9.3289  2.2495 1.0067  0.3515  0.8407  0.3714  2.4349  1.0892  8.0179  2.2339 10.640  3.9052 -2.621854      4.498996  
1 1 1 -28 11  17 o 14.893  2.0957 3.0282  0.4821  2.8810  0.5359  3.6523  1.1037  15.798  1.6962 13.989  3.8329 1.809276       4.191471  
1 1 1 -28 12  1  o 18.006  1.3957 3.3536  0.3955  3.0564  0.4351  4.7697  0.9496  16.818  1.2934 19.194  2.4737 -2.375740      2.791399  
1 1 1 -28 12  3  o 12.200  1.5465 1.8824  0.3070  1.9721  0.3549  1.6157  0.6119  13.560  1.3087 10.840  2.8026 2.720211       3.093073  
1 1 1 -28 12  4  o 14.697  1.6605 2.4144  0.3567  2.2884  0.3912  3.0351  0.8681  14.604  1.3393 14.790  3.0390 -0.1863298     3.321030  
1 1 1 -28 12  5  o 15.594  1.4643 3.1585  0.3788  4.0853  0.4880  1.7538  0.6008  19.615  1.2439 11.572  2.6514 8.042400       2.928666  
1 1 1 -28 12  7  o 17.478  2.0382 4.3411  0.5722  4.7794  0.6760  3.2336  1.0746  20.791  1.6257 14.166  3.7382 6.625056       4.076416  
1 1 1 -28 12  8  o 8.3529  1.1821 0.9726  0.3187  1.8154  0.3683  -1.5435 0.6363  12.952  1.4217 3.7542  1.8890 9.197505       2.364259  
1 1 1 -28 12  9  o 16.755  1.3562 3.0261  0.4545  3.0261  0.4545  ?       ?       16.755  1.3562 ?       ?      ?              ?         
1 1 1 -28 12  10 o 23.064  1.1915 6.1152  0.5313  6.6394  0.6944  5.3751  0.8251  24.679  1.4069 21.448  1.9235 3.230835       2.383098  
1 1 1 -28 12  11 o 4.6811  2.3225 0.0000  0.0000  ?       ?       -1.1626 0.8237  ?       ?      4.6811  2.3225 ?              ?         
1 1 1 -28 12  12 o 5.2389  1.6644 0.0411  0.2854  -0.0224 0.3162  0.3200  0.6629  4.1799  1.8621 6.2979  2.7592 -2.118017      3.328763  
1 1 1 -28 12  13 o 12.645  1.4890 1.7463  0.3766  1.7463  0.3766  ?       ?       12.645  1.4890 ?       ?      ?              ?         
1 1 1 -28 12  14 o 12.890  1.7016 2.2406  0.3592  2.3456  0.4156  1.9305  0.7141  14.590  1.4244 11.190  3.0908 3.399983       3.403180  
1 1 1 -28 12  15 o 12.523  2.1598 2.3351  0.4326  2.2792  0.4679  2.6640  1.1343  14.105  1.6588 10.941  3.9884 3.163578       4.319563  
1 1 1 -28 12  16 o 9.8023  2.3592 1.2291  0.4472  0.8988  0.4918  2.8060  1.0746  7.8870  2.6439 11.718  3.9082 -3.830514      4.718460  
1 1 1 -28 13  1  o 6.1527  2.8219 0.0000  0.0000  ?       ?       0.1342  0.7935  ?       ?      6.1527  2.8219 ?              ?         
1 1 1 -28 13  3  o 4.5713  1.5101 -0.1185 0.2871  -0.0984 0.3240  -0.1917 0.6190  4.0004  1.8230 5.1423  2.4081 -1.141860      3.020299  
1 1 1 -28 13  4  o 3.9023  1.9863 0.0000  0.0000  ?       ?       -2.3502 0.8124  ?       ?      3.9023  1.9863 ?              ?         
1 1 1 -28 13  5  o 8.6323  2.9471 0.0000  0.0000  ?       ?       1.0793  0.6111  ?       ?      8.6323  2.9471 ?              ?         
1 1 1 -28 13  6  o 12.757  1.7375 2.7493  0.4930  3.8451  0.5977  0.4159  0.8721  18.616  1.6052 6.8975  3.0820 11.71894       3.474961  
1 1 1 -28 13  7  o 7.8556  2.1130 0.7623  0.3393  0.7623  0.3393  ?       ?       7.8556  2.1130 ?       ?      ?              ?         
1 1 1 -28 13  9  o 10.849  1.3285 0.5480  0.2992  -0.1685 0.3309  3.7626  0.7009  3.8548  1.7892 17.843  1.9642 -13.98771      2.656923  
1 1 1 -28 13  10 o 8.9331  2.0475 0.3878  0.5716  -1.1061 0.7189  2.9544  0.9423  4.3749  2.1705 13.491  3.4726 -9.116571      4.095082  
1 1 1 -28 13  11 o 11.070  1.7384 1.5094  0.3322  1.4482  0.3796  1.7100  0.6868  11.358  1.6710 10.782  3.0490 0.5765705      3.476877  
1 1 1 -28 13  12 o 11.280  1.5855 1.4050  0.3577  1.4050  0.3577  ?       ?       11.280  1.5855 ?       ?      ?              ?         
1 1 1 -28 13  13 o 7.5196  3.0149 0.0000  0.0000  ?       ?       0.8412  0.6894  ?       ?      7.5196  3.0149 ?              ?         
1 1 1 -28 13  14 o 19.377  1.2735 4.4673  0.4550  4.6304  0.5583  4.1449  0.7850  20.528  1.3599 18.226  2.1535 2.302355       2.546961  
1 1 1 -28 13  15 o 18.776  1.7812 4.1411  0.5563  3.7040  0.6249  5.8113  1.2215  17.878  1.7478 19.675  3.1041 -1.797487      3.562352  
1 1 1 -28 13  16 o 7.5116  3.3986 0.0000  0.0000  ?       ?       1.0028  1.0924  ?       ?      7.5116  3.3986 ?              ?         
1 1 1 -28 14  1  o 5.2154  1.5410 0.1815  0.2815  0.3676  0.3183  -0.4863 0.6029  5.7486  2.1110 4.6822  2.2455 1.066393       3.081926  
1 1 1 -28 14  2  o 11.797  1.4507 1.3311  0.2944  1.0054  0.3317  2.5399  0.6391  9.2075  1.8665 14.386  2.2214 -5.178535      2.901418  
1 1 1 -28 14  3  o 3.8732  1.7877 -0.1423 0.3245  -0.1423 0.3245  ?       ?       3.8732  1.7877 ?       ?      ?              ?         
1 1 1 -28 14  5  f 15.194  1.3339 2.5036  0.4053  2.5036  0.4053  ?       ?       15.194  1.3339 ?       ?      ?              ?         
1 1 1 -28 14  6  o 9.7727  1.7600 1.6131  0.4099  1.9210  0.4542  0.2632  0.9512  12.946  1.7543 6.5992  3.0517 6.346889       3.519968  
1 1 1 -28 14  7  o 6.6411  2.1897 0.5559  0.3374  0.5559  0.3374  ?       ?       6.6411  2.1897 ?       ?      ?              ?         
1 1 1 -28 14  8  o 15.046  1.6624 3.2375  0.4097  4.0673  0.5108  1.7410  0.6859  19.376  1.3180 10.716  3.0524 8.659552       3.324811  
1 1 1 -28 14  9  o 9.2785  2.0816 1.0108  0.5247  2.5131  0.8342  0.0278  0.6748  12.853  3.2432 5.7041  2.6104 7.148785       4.163223  
1 1 1 -28 14  10 o 11.053  2.0054 0.8252  0.3335  0.4828  0.3530  3.6685  1.0174  6.3507  2.2338 15.756  3.3312 -9.405052      4.010824  
1 1 1 -28 14  11 o 8.4826  1.7940 1.0267  0.3379  1.1570  0.3912  0.6442  0.6702  9.7888  2.0629 7.1763  2.9356 2.612520       3.587946  
1 1 1 -28 14  13 o 10.626  3.1517 0.0000  0.0000  ?       ?       1.8298  0.7172  ?       ?      10.626  3.1517 ?              ?         
1 1 1 -28 14  14 o 11.253  1.4772 2.4103  0.5054  3.5079  0.5649  -1.9903 1.1311  17.589  1.6059 4.9169  2.4797 12.67174       2.954308  
1 1 1 -28 14  15 o 14.510  1.6274 2.4074  0.4723  2.4074  0.4723  ?       ?       14.510  1.6274 ?       ?      ?              ?         
1 1 1 -28 15  1  o 14.155  1.3307 2.1544  0.3767  2.1544  0.3767  ?       ?       14.155  1.3307 ?       ?      ?              ?         
1 1 1 -28 15  2  o 4.5052  2.2111 0.0000  0.0000  ?       ?       -0.9029 0.6803  ?       ?      4.5052  2.2111 ?              ?         
1 1 1 -28 15  3  o 6.1331  1.7550 0.3871  0.2987  0.4077  0.3344  0.3057  0.6639  5.9620  2.1663 6.3042  2.7617 -0.3422508     3.509920  
1 1 1 -28 15  4  f 2.9575  1.4687 -0.6939 0.3332  -0.6939 0.3332  ?       ?       2.9575  1.4687 ?       ?      ?              ?         
1 1 1 -28 15  5  o 11.696  2.0934 1.6953  0.3959  1.5450  0.4317  2.4897  0.9923  11.552  1.8685 11.839  3.7467 -0.2869473     4.186771  
1 1 1 -28 15  6  o 10.898  1.6183 1.0167  0.3023  0.6378  0.3345  2.7079  0.7067  7.1398  2.1593 14.656  2.4108 -7.516415      3.236499  
1 1 1 -28 15  7  o 8.3415  1.2052 0.9843  0.3309  1.8174  0.3781  -1.7389 0.6836  12.891  1.4666 3.7926  1.9128 9.097936       2.410367  
1 1 1 -28 15  8  o 14.035  2.7327 0.0000  0.0000  ?       ?       2.6097  0.7397  ?       ?      14.035  2.7327 ?              ?         
1 1 1 -28 15  9  o 15.836  2.2220 3.5876  0.6836  3.9645  0.9286  3.1416  1.0101  17.518  2.6504 14.153  3.5673 3.365700       4.444099  
1 1 1 -28 15  11 o 14.417  2.6343 0.0000  0.0000  ?       ?       2.8465  0.7313  ?       ?      14.417  2.6343 ?              ?         
1 1 1 -28 15  12 o 14.167  1.5325 2.2566  0.4342  2.2566  0.4342  ?       ?       14.167  1.5325 ?       ?      ?              ?         
1 1 1 -28 15  13 o 18.015  2.1251 4.3117  0.5588  4.1017  0.6176  5.2594  1.3118  18.988  1.6262 17.042  3.9269 1.946072       4.250271  
1 1 1 -28 15  14 o 8.7219  2.2404 1.0730  0.3928  0.9665  0.4168  1.9201  1.1755  8.4377  2.3717 9.0061  3.8017 -0.5683842     4.480864  
1 1 1 -28 16  1  o 5.9588  1.7645 0.1062  0.2953  -0.1142 0.3294  1.0084  0.6663  3.9520  1.8149 7.9656  3.0265 -4.013546      3.528937  
1 1 1 -28 16  2  o 5.7788  2.1575 0.3794  0.3348  0.3794  0.3348  ?       ?       5.7788  2.1575 ?       ?      ?              ?         
1 1 1 -28 16  3  o 12.495  1.4501 1.7042  0.3624  1.7042  0.3624  ?       ?       12.495  1.4501 ?       ?      ?              ?         
1 1 1 -28 16  4  o 10.158  2.2315 0.3282  0.3623  -0.0282 0.3783  4.2622  1.2570  4.5174  2.0239 15.799  3.9777 -11.28183      4.462969  
1 1 1 -28 16  6  o 7.2778  3.0685 0.0000  0.0000  ?       ?       0.6563  0.7642  ?       ?      7.2778  3.0685 ?              ?         
1 1 1 -28 16  7  o 15.514  1.3886 2.6102  0.4309  2.6102  0.4309  ?       ?       15.514  1.3886 ?       ?      ?              ?         
1 1 1 -28 16  8  o 21.491  2.4476 5.9250  1.0520  5.9250  1.0520  ?       ?       21.491  2.4476 ?       ?      ?              ?         
1 1 1 -28 16  9  o 8.5531  2.0550 0.9183  0.3477  0.9183  0.3477  ?       ?       8.5531  2.0550 ?       ?      ?              ?         
1 1 1 -28 16  10 o 13.541  1.4800 2.0488  0.4008  2.0488  0.4008  ?       ?       13.541  1.4800 ?       ?      ?              ?         
1 1 1 -28 16  11 o 7.0022  3.0029 0.0000  0.0000  ?       ?       0.6809  0.7535  ?       ?      7.0022  3.0029 ?              ?         
1 1 1 -28 16  12 o 10.705  1.7094 1.3219  0.3660  1.3219  0.3660  ?       ?       10.705  1.7094 ?       ?      ?              ?         
1 1 1 -28 16  13 o 7.6444  1.9561 0.9284  0.3873  1.0125  0.4111  0.2670  1.1529  8.6917  2.3207 6.5971  3.1496 2.094631       3.912248  
1 1 1 -28 17  1  o 14.700  1.4683 2.2384  0.3838  1.7888  0.4377  3.7330  0.7981  12.393  1.7659 17.007  2.3462 -4.613940      2.936571  
1 1 1 -28 17  2  o 9.9986  1.6311 1.6702  0.3520  2.0104  0.4007  0.5223  0.7361  13.398  1.4955 6.5989  2.8993 6.799420       3.262251  
1 1 1 -28 17  3  o 17.127  1.6070 3.3377  0.5505  3.3377  0.5505  ?       ?       17.127  1.6070 ?       ?      ?              ?         
1 1 1 -28 17  4  o 7.5449  1.3573 0.8582  0.3183  1.3183  0.3526  -1.1642 0.7393  10.744  1.6412 4.3463  2.1624 6.397192       2.714686  
1 1 1 -28 17  5  o 7.4191  1.9016 0.6756  0.3012  0.5851  0.3318  1.0987  0.7174  6.7348  2.1702 8.1034  3.1232 -1.368564      3.803163  
1 1 1 -28 17  6  o 9.7435  1.9172 1.1550  0.3603  1.1550  0.3603  ?       ?       9.7435  1.9172 ?       ?      ?              ?         
1 1 1 -28 17  7  o 5.6247  1.8651 -0.2258 0.5831  0.4370  0.7213  -1.4764 0.9907  6.4033  2.8360 4.8461  2.4231 1.557179       3.730205  
1 1 1 -28 17  8  o 7.3459  1.8468 0.7186  0.2969  0.6975  0.3248  0.8254  0.7315  7.3759  2.1004 7.3158  3.0384 0.6010246E-01  3.693681  
1 1 1 -28 17  9  o 10.737  1.7730 1.3415  0.3807  1.3415  0.3807  ?       ?       10.737  1.7730 ?       ?      ?              ?         
1 1 1 -28 17  10 o 3.7143  1.3147 -0.5714 0.2889  -0.4287 0.3109  -1.4723 0.7815  3.1695  1.5416 4.2591  2.1299 -1.089563      2.629320  
1 1 1 -28 18  1  o 6.9958  2.9985 0.6854  0.7506  0.6854  0.7506  ?       ?       6.9958  2.9985 ?       ?      ?              ?         
1 1 1 -28 18  2  o 6.3901  1.6737 0.4798  0.3905  0.9076  0.4192  -2.3235 1.0730  8.1808  2.4046 4.5994  2.3287 3.581451       3.347358  
1 1 1 -28 18  4  o 6.1060  2.7812 0.0000  0.0000  ?       ?       0.2331  0.7523  ?       ?      6.1060  2.7812 ?              ?         
1 1 1 -28 18  5  o 9.5246  1.8992 1.2138  0.3290  1.1423  0.3666  1.5088  0.7449  9.6621  1.9656 9.3871  3.2502 0.2749853      3.798375  
1 1 1 -28 18  6  o 5.7359  1.9203 -0.1099 0.5849  0.1036  0.7209  -0.5210 1.0004  5.8188  2.6776 5.6529  2.7533 0.1658821      3.840553  
1 1 1 -28 18  8  o 7.7533  1.6808 0.9235  0.3057  1.0504  0.3344  0.2766  0.7550  9.3400  1.8559 6.1666  2.8028 3.173372       3.361545  
1 1 1 -28 18  9  f 5.5235  2.6036 0.0000  0.0000  ?       ?       -0.1105 0.7564  ?       ?      5.5235  2.6036 ?              ?         
1 1 1 -28 19  2  o 3.8460  1.9561 0.0000  0.0000  ?       ?       -2.0973 0.7831  ?       ?      3.8460  1.9561 ?              ?         
1 1 1 -28 19  3  o 6.6016  2.9258 0.0000  0.0000  ?       ?       0.5196  0.7693  ?       ?      6.6016  2.9258 ?              ?         
1 1 1 -28 19  4  o 6.2363  2.8379 0.0000  0.0000  ?       ?       0.3150  0.7791  ?       ?      6.2363  2.8379 ?              ?         
1 1 1 -28 19  5  o 6.2200  2.0025 0.0713  0.6305  0.8810  0.7829  -1.4224 1.0633  7.3925  3.1107 5.0474  2.5226 2.345029       4.005044  
1 1 1 -28 19  6  o 11.864  1.7594 1.6452  0.4175  1.6452  0.4175  ?       ?       11.864  1.7594 ?       ?      ?              ?         
1 1 1 -27 -5  6  o 4.3269  2.1635 0.0000  0.0000  ?       ?       -1.3675 0.7881  ?       ?      4.3269  2.1635 ?              ?         
1 1 1 -27 -5  7  o 4.3652  1.8284 0.0000  0.0000  ?       ?       0.1228  0.2684  ?       ?      4.3652  1.8284 ?              ?         
1 1 1 -27 -5  8  o 10.696  1.0296 1.2449  0.2173  1.5635  0.3329  1.0084  0.2868  11.905  1.3980 9.4859  1.5117 2.419240       2.059106  
1 1 1 -27 -5  9  o 11.140  1.5231 0.0000  0.0000  ?       ?       1.3917  0.3393  ?       ?      11.140  1.5231 ?              ?         
1 1 1 -27 -5  10 o 17.121  1.3826 3.2239  0.4734  3.2239  0.4734  ?       ?       17.121  1.3826 ?       ?      ?              ?         
1 1 1 -27 -5  11 o 10.968  1.4715 0.0000  0.0000  ?       ?       1.3391  0.3228  ?       ?      10.968  1.4715 ?              ?         
1 1 1 -27 -5  12 o 8.8395  1.3352 0.9429  0.2425  0.4941  0.3294  1.4735  0.3582  6.2563  2.1618 11.423  1.5678 -5.166418      2.670481  
1 1 1 -27 -5  13 o 5.1728  1.4376 0.2541  0.2303  0.4214  0.3110  0.0511  0.3427  5.8747  2.0937 4.4708  1.9707 1.403934       2.875281  
1 1 1 -27 -4  5  o 8.0944  2.3759 0.6969  0.6001  2.4946  1.1376  0.0037  0.7064  10.572  3.9710 5.6169  2.6098 4.954999       4.751817  
1 1 1 -27 -4  7  o 8.8732  1.1904 0.9073  0.2042  0.5730  0.2740  1.3250  0.3063  6.7922  1.9272 10.954  1.3979 -4.162046      2.380818  
1 1 1 -27 -4  8  o 5.8468  1.1831 0.1891  0.2035  0.9139  0.3138  -0.3368 0.2673  8.6734  1.8627 3.0202  1.4594 5.653242       2.366298  
1 1 1 -27 -4  9  o 10.581  1.2485 1.1771  0.2449  2.0024  0.4253  0.7673  0.2996  13.272  1.6020 7.8900  1.9153 5.382368       2.496998  
1 1 1 -27 -4  10 o 2.9527  1.4719 -0.7665 0.3509  -0.7665 0.3509  ?       ?       2.9527  1.4719 ?       ?      ?              ?         
1 1 1 -27 -4  11 o 9.5224  1.9345 1.1086  0.3556  1.1086  0.3556  ?       ?       9.5224  1.9345 ?       ?      ?              ?         
1 1 1 -27 -4  12 f 14.218  1.4505 0.0000  0.0000  ?       ?       2.2495  0.4124  ?       ?      14.218  1.4505 ?              ?         
1 1 1 -27 -4  13 o 6.2200  2.0748 0.4856  0.3029  0.4856  0.3029  ?       ?       6.2200  2.0748 ?       ?      ?              ?         
1 1 1 -27 -4  14 o 4.1308  1.3163 -0.0417 0.2302  -0.0822 0.3144  0.0052  0.3379  3.9436  1.7967 4.3180  1.9242 -0.3744073     2.632614  
1 1 1 -27 -4  15 o 17.813  1.0092 3.5109  0.3589  3.4775  0.5210  3.5411  0.4951  17.675  1.4738 17.950  1.3791 -0.2748146     2.018419  
1 1 1 -27 -4  16 o 9.4560  2.6308 1.9174  0.7269  2.0339  1.2102  1.8516  0.9092  9.1876  3.8669 9.7244  3.5682 -0.5368147     5.261675  
1 1 1 -27 -3  2  o 9.9308  1.2570 1.0686  0.2497  1.0686  0.2497  ?       ?       9.9308  1.2570 ?       ?      ?              ?         
1 1 1 -27 -3  4  o 2.7656  1.3620 0.0000  0.0000  ?       ?       -0.4955 0.2700  ?       ?      2.7656  1.3620 ?              ?         
1 1 1 -27 -3  5  o 2.7727  1.3621 -0.4448 0.2592  -0.4448 0.2592  ?       ?       2.7727  1.3621 ?       ?      ?              ?         
1 1 1 -27 -3  6  o 10.621  2.3413 2.0390  0.6788  0.7801  1.1158  2.7786  0.8552  7.5803  3.4320 13.662  3.1855 -6.081571      4.682534  
1 1 1 -27 -3  7  o 9.4817  1.2864 1.0705  0.2343  0.7704  0.3433  1.3323  0.3206  7.9020  2.1257 11.061  1.4493 -3.159493      2.572794  
1 1 1 -27 -3  8  o 12.199  1.5291 1.6318  0.3731  1.6318  0.3731  ?       ?       12.199  1.5291 ?       ?      ?              ?         
1 1 1 -27 -3  9  o 5.7458  1.1806 -0.0039 0.2296  -0.8468 0.3173  0.9223  0.3327  2.6773  1.3468 8.8142  1.9395 -6.136889      2.361250  
1 1 1 -27 -3  11 o 12.090  1.2834 1.6470  0.3000  1.3530  0.4011  2.0202  0.4519  10.727  1.9409 13.452  1.6796 -2.724705      2.566736  
1 1 1 -27 -3  12 o 7.0092  1.5678 0.6092  0.2457  0.6074  0.3384  0.6111  0.3573  7.0104  2.1826 7.0079  2.2514 0.2538681E-02  3.135652  
1 1 1 -27 -3  13 o 14.537  1.4879 0.0000  0.0000  ?       ?       2.3214  0.4326  ?       ?      14.537  1.4879 ?              ?         
1 1 1 -27 -3  14 o 8.7981  1.9968 0.9522  0.3434  0.9522  0.3434  ?       ?       8.7981  1.9968 ?       ?      ?              ?         
1 1 1 -27 -3  15 o 11.952  1.6889 0.0000  0.0000  ?       ?       1.6469  0.4037  ?       ?      11.952  1.6889 ?              ?         
1 1 1 -27 -3  16 f 13.531  4.2116 3.8935  1.2602  3.8935  1.2602  ?       ?       13.531  4.2116 ?       ?      ?              ?         
1 1 1 -27 -3  18 o 11.277  2.5941 2.7694  0.7612  2.0855  1.3360  3.0981  0.9262  8.9292  3.9146 13.624  3.4050 -4.694749      5.188281  
1 1 1 -27 -2  1  o 2.6962  1.3189 0.0000  0.0000  ?       ?       -0.3903 0.2377  ?       ?      2.6962  1.3189 ?              ?         
1 1 1 -27 -2  2  o 5.9557  1.3900 0.4372  0.1930  0.4001  0.2840  0.4691  0.2631  5.7471  2.0052 6.1643  1.9255 -0.4172044     2.779989  
1 1 1 -27 -2  3  o 4.8819  1.1324 -0.0934 0.1931  -0.7357 0.2628  0.6615  0.2849  2.3990  1.2077 7.3649  1.9160 -4.965859      2.264822  
1 1 1 -27 -2  4  f 7.9648  1.2161 0.7477  0.2182  0.1777  0.3077  1.3242  0.3095  4.8663  1.9897 11.063  1.3987 -6.197025      2.432103  
1 1 1 -27 -2  5  o 4.9298  1.6198 -0.0202 0.2852  0.0230  0.3058  -0.3095 0.7908  4.2808  1.8748 5.5788  2.6419 -1.297990      3.239525  
1 1 1 -27 -2  6  o 16.493  0.9946 2.7896  0.3176  3.9872  0.5243  2.0954  0.3992  19.159  1.3684 13.827  1.4436 5.331872       1.989102  
1 1 1 -27 -2  7  o 9.3977  2.2564 0.5606  0.6585  3.5119  1.1118  -1.0343 0.8173  14.020  3.8493 4.7752  2.3557 9.244982       4.512893  
1 1 1 -27 -2  8  o 7.6427  1.4552 0.7185  0.2507  1.1267  0.3617  0.3415  0.3477  9.6761  1.9376 5.6092  2.1716 4.066945       2.910350  
1 1 1 -27 -2  9  o 8.0876  2.1503 0.8263  0.3539  0.8263  0.3539  ?       ?       8.0876  2.1503 ?       ?      ?              ?         
1 1 1 -27 -2  10 o 5.7718  1.5003 0.2944  0.2576  0.6903  0.3734  -0.0652 0.3558  7.2908  2.2971 4.2527  1.9306 3.038165       3.000664  
1 1 1 -27 -2  11 o 11.085  1.4372 1.4479  0.3061  2.0417  0.4691  1.0075  0.4040  13.331  1.7596 8.8393  2.2729 4.491463       2.874403  
1 1 1 -27 -2  12 o 8.8250  1.6055 1.0171  0.2860  1.1029  0.3777  0.9020  0.4378  9.4701  2.0522 8.1799  2.4696 1.290237       3.210963  
1 1 1 -27 -2  13 o 3.1066  1.5560 0.0000  0.0000  ?       ?       -1.0281 0.4188  ?       ?      3.1066  1.5560 ?              ?         
1 1 1 -27 -2  14 o 11.582  1.3025 1.4680  0.2864  1.0856  0.3656  2.0757  0.4608  9.5482  1.9807 13.617  1.6920 -4.068322      2.604980  
1 1 1 -27 -2  15 o 7.8436  2.3267 0.7865  0.3909  0.7865  0.3909  ?       ?       7.8436  2.3267 ?       ?      ?              ?         
1 1 1 -27 -2  16 o 10.961  2.0898 0.0000  0.0000  ?       ?       1.4898  0.4416  ?       ?      10.961  2.0898 ?              ?         
1 1 1 -27 -2  17 o 8.1944  2.5243 0.0226  0.7216  3.8355  1.4772  -1.1723 0.8270  11.771  4.4963 4.6175  2.2959 7.153745       5.048604  
1 1 1 -27 -2  18 o 9.5595  2.7517 1.8812  0.7551  2.9762  1.4845  1.4990  0.8770  10.203  4.2880 8.9158  3.4496 1.287320       5.503344  
1 1 1 -27 -2  19 o 7.2602  2.3058 0.8188  0.7449  -0.1343 1.4216  1.1795  0.8746  6.5154  3.1972 8.0050  3.3233 -1.489645      4.611508  
1 1 1 -27 -1  1  o 5.9311  1.3148 0.4100  0.1968  0.6598  0.2695  0.1249  0.2879  7.3798  1.8321 4.4825  1.8864 2.897253       2.629638  
1 1 1 -27 -1  2  o 9.4299  1.1813 0.9439  0.2157  1.8988  0.3470  0.3424  0.2754  13.313  1.3032 5.5471  1.9707 7.765604       2.362624  
1 1 1 -27 -1  3  o 7.0528  2.1132 0.4161  0.2846  1.2303  1.2126  0.3687  0.2927  8.4073  3.7063 5.6983  2.0311 2.709008       4.226359  
1 1 1 -27 -1  4  o 3.7638  1.7564 -0.1866 0.3244  -0.1866 0.3244  ?       ?       3.7638  1.7564 ?       ?      ?              ?         
1 1 1 -27 -1  5  o 5.6440  2.1789 0.0000  0.0000  ?       ?       0.3428  0.3495  ?       ?      5.6440  2.1789 ?              ?         
1 1 1 -27 -1  6  o 8.4800  1.3798 0.8502  0.2527  0.3920  0.3472  1.3667  0.3686  5.9080  2.1988 11.052  1.6676 -5.144035      2.759613  
1 1 1 -27 -1  7  o 3.0952  1.5373 -0.7627 0.3657  -0.7627 0.3657  ?       ?       3.0952  1.5373 ?       ?      ?              ?         
1 1 1 -27 -1  8  o 8.5330  2.2124 0.7285  0.7203  -1.9952 1.2223  2.1775  0.8915  5.3570  2.6785 11.709  3.5221 -6.352171      4.424822  
1 1 1 -27 -1  9  o 9.7634  1.4548 1.1159  0.2895  1.7900  0.4352  0.5810  0.3876  12.654  1.7194 6.8724  2.3473 5.782045       2.909635  
1 1 1 -27 -1  10 o 4.0925  1.9210 0.0000  0.0000  ?       ?       -0.2741 0.4024  ?       ?      4.0925  1.9210 ?              ?         
1 1 1 -27 -1  11 o 8.5460  1.5649 0.8828  0.2759  0.6144  0.3679  1.2276  0.4169  7.0345  2.2867 10.058  2.1369 -3.023119      3.129749  
1 1 1 -27 -1  12 o 12.304  1.7859 1.7176  0.4395  1.7176  0.4395  ?       ?       12.304  1.7859 ?       ?      ?              ?         
1 1 1 -27 -1  13 o 9.8096  2.5968 0.0000  0.0000  ?       ?       1.2997  0.5176  ?       ?      9.8096  2.5968 ?              ?         
1 1 1 -27 -1  14 o 13.822  1.7113 2.1797  0.4731  2.1797  0.4731  ?       ?       13.822  1.7113 ?       ?      ?              ?         
1 1 1 -27 -1  15 o 11.424  2.0542 0.0000  0.0000  ?       ?       1.5757  0.4523  ?       ?      11.424  2.0542 ?              ?         
1 1 1 -27 -1  16 o 19.862  1.4992 0.0000  0.0000  ?       ?       4.3114  0.5955  ?       ?      19.862  1.4992 ?              ?         
1 1 1 -27 -1  17 o 4.0935  1.3595 -0.3030 0.2918  -0.0191 0.4082  -0.5997 0.4172  4.6149  2.0833 3.5721  1.7473 1.042830       2.719029  
1 1 1 -27 -1  18 o 10.905  2.7133 1.0818  0.7123  6.2131  1.6313  -0.1267 0.7917  16.209  4.7368 5.6000  2.6479 10.60953       5.426666  
1 1 1 -27 -1  19 o 7.2320  2.3510 0.7292  0.7393  0.6950  1.4667  0.7409  0.8560  7.3073  3.5039 7.1566  3.1355 0.1507235      4.701928  
1 1 1 -27 0   1  o 19.346  1.5355 4.1106  0.5941  4.1106  0.5941  ?       ?       19.346  1.5355 ?       ?      ?              ?         
1 1 1 -27 0   2  o 7.4180  2.1434 0.0000  0.0000  ?       ?       0.6963  0.3359  ?       ?      7.4180  2.1434 ?              ?         
1 1 1 -27 0   4  o 13.222  1.4198 1.8926  0.3754  1.8926  0.3754  ?       ?       13.222  1.4198 ?       ?      ?              ?         
1 1 1 -27 0   5  o 8.2663  2.3383 0.0000  0.0000  ?       ?       0.8608  0.4039  ?       ?      8.2663  2.3383 ?              ?         
1 1 1 -27 0   6  o 4.2603  1.9582 0.0000  0.0000  ?       ?       -0.1570 0.3844  ?       ?      4.2603  1.9582 ?              ?         
1 1 1 -27 0   7  o 9.2507  1.1533 0.7250  0.2799  2.3891  0.4444  -0.3695 0.3604  14.832  1.4980 3.6692  1.7539 11.16294       2.306539  
1 1 1 -27 0   8  o 6.4573  2.2778 0.4903  0.3673  0.4903  0.3673  ?       ?       6.4573  2.2778 ?       ?      ?              ?         
1 1 1 -27 0   9  o 8.0462  2.4018 0.1874  0.6729  2.2614  1.2086  -0.7443 0.8100  10.901  4.0934 5.1910  2.5138 5.710497       4.803619  
1 1 1 -27 0   10 o 4.8768  1.4945 -0.1107 0.3017  -0.6096 0.4293  0.3758  0.4240  3.6952  1.8004 6.0584  2.3860 -2.363231      2.989046  
1 1 1 -27 0   11 o 12.088  1.9090 1.6658  0.4615  1.6658  0.4615  ?       ?       12.088  1.9090 ?       ?      ?              ?         
1 1 1 -27 0   13 o 5.6780  1.6725 0.2525  0.3116  0.2094  0.4103  0.3113  0.4790  5.4057  2.2621 5.9502  2.4642 -0.5444531     3.345039  
1 1 1 -27 0   14 f 17.923  1.6001 0.0000  0.0000  ?       ?       3.5578  0.5736  ?       ?      17.923  1.6001 ?              ?         
1 1 1 -27 0   15 o 5.7866  1.6155 0.2620  0.3068  -0.1325 0.4317  0.6647  0.4362  4.4820  2.0662 7.0912  2.4840 -2.609210      3.231051  
1 1 1 -27 0   16 o 6.3254  2.4266 0.4780  0.4318  0.4780  0.4318  ?       ?       6.3254  2.4266 ?       ?      ?              ?         
1 1 1 -27 0   17 o 13.061  1.3633 1.9685  0.3552  1.8112  0.4993  2.1296  0.5053  12.464  2.0031 13.658  1.8498 -1.194842      2.726567  
1 1 1 -27 0   18 o 6.1887  2.1098 -0.1015 0.7062  -0.1429 1.4159  -0.0879 0.8149  6.6230  3.2348 5.7544  2.7095 0.8686604      4.219582  
1 1 1 -27 0   19 o 4.7819  1.7229 -2.0885 0.7470  -2.4728 1.4546  -1.9508 0.8705  5.3282  2.7006 4.2356  2.1402 1.092645       3.445806  
1 1 1 -27 0   20 o 6.4493  2.1606 0.0139  0.8245  -2.2211 1.6289  0.7839  0.9560  5.6837  2.8759 7.2149  3.2252 -1.531180      4.321205  
1 1 1 -27 1   1  o 13.946  1.0288 2.0150  0.2766  2.9677  0.4517  1.4431  0.3499  16.504  1.3684 11.387  1.5366 5.116748       2.057520  
1 1 1 -27 1   2  o 19.475  1.0697 4.1132  0.4131  4.5019  0.6357  3.8290  0.5435  20.192  1.5742 18.758  1.4488 1.434097       2.139432  
1 1 1 -27 1   3  o 17.376  1.1125 2.9028  0.3599  2.2261  0.4247  4.6261  0.6778  14.316  1.4833 20.436  1.6583 -6.119697      2.224916  
1 1 1 -27 1   5  o 6.3660  1.4655 0.3979  0.2663  0.8534  0.3619  -0.1404 0.3934  8.3774  2.1493 4.3547  1.9929 4.022712       2.931037  
1 1 1 -27 1   6  o 6.0581  2.3047 0.0000  0.0000  ?       ?       0.3938  0.3868  ?       ?      6.0581  2.3047 ?              ?         
1 1 1 -27 1   8  o 6.8198  1.5362 0.4656  0.2889  -0.0757 0.4086  1.0069  0.4086  4.5961  2.0790 9.0436  2.2622 -4.447532      3.072481  
1 1 1 -27 1   9  o 9.6265  1.6425 1.1679  0.3210  0.8210  0.4596  1.4986  0.4487  7.9876  2.5520 11.265  2.0686 -3.277803      3.285054  
1 1 1 -27 1   10 o 4.8028  2.3658 0.0000  0.0000  ?       ?       -1.0754 0.7917  ?       ?      4.8028  2.3658 ?              ?         
1 1 1 -27 1   11 o 17.031  1.1017 3.1672  0.3739  2.8545  0.5236  3.4928  0.5343  16.110  1.6249 17.953  1.4880 -1.842340      2.203319  
1 1 1 -27 1   12 o 11.217  1.4212 1.4652  0.3120  1.4846  0.4337  1.4444  0.4493  11.427  1.8976 11.008  2.1163 0.4193754      2.842490  
1 1 1 -27 1   13 o 4.3792  2.0402 0.0000  0.0000  ?       ?       -0.2300 0.4354  ?       ?      4.3792  2.0402 ?              ?         
1 1 1 -27 1   14 o 15.115  1.4866 2.6566  0.4256  3.5055  0.6332  1.9573  0.5748  17.649  1.7940 12.582  2.3709 5.066762       2.973177  
1 1 1 -27 1   15 o 13.353  1.8704 0.0000  0.0000  ?       ?       2.0407  0.4995  ?       ?      13.353  1.8704 ?              ?         
1 1 1 -27 1   17 o 4.0716  1.9560 0.0000  0.0000  ?       ?       -0.4483 0.4625  ?       ?      4.0716  1.9560 ?              ?         
1 1 1 -27 1   18 o 14.428  1.8509 2.3900  0.5341  2.3900  0.5341  ?       ?       14.428  1.8509 ?       ?      ?              ?         
1 1 1 -27 1   19 o 12.481  2.8920 3.1313  0.7756  4.4026  1.5910  2.7350  0.8883  12.227  4.6675 12.735  3.4161 -0.5072451     5.784091  
1 1 1 -27 1   20 o 11.347  2.9063 2.5764  0.7636  4.1090  1.5805  2.1097  0.8721  11.895  4.6251 10.799  3.5207 1.095923       5.812634  
1 1 1 -27 2   1  o 20.162  1.3115 0.0000  0.0000  ?       ?       4.3494  0.5288  ?       ?      20.162  1.3115 ?              ?         
1 1 1 -27 2   3  o 5.4598  1.4546 0.0680  0.2910  0.6642  0.3769  -0.8124 0.4580  7.3246  2.3080 3.5950  1.7711 3.729590       2.909263  
1 1 1 -27 2   4  o 9.2917  2.1162 0.8771  0.3599  0.6476  0.3948  2.0073  0.8762  7.2324  2.3688 11.351  3.5074 -4.118596      4.232400  
1 1 1 -27 2   5  o 14.372  1.1374 2.2582  0.3256  2.5456  0.4723  1.9981  0.4494  15.290  1.5445 13.454  1.6700 1.836293       2.274773  
1 1 1 -27 2   6  o 13.968  1.7337 2.1666  0.4843  2.1666  0.4843  ?       ?       13.968  1.7337 ?       ?      ?              ?         
1 1 1 -27 2   7  o 4.5556  2.0762 0.0000  0.0000  ?       ?       -0.1238 0.4205  ?       ?      4.5556  2.0762 ?              ?         
1 1 1 -27 2   8  o 7.8551  2.4333 0.0000  0.0000  ?       ?       0.7742  0.4214  ?       ?      7.8551  2.4333 ?              ?         
1 1 1 -27 2   9  o 5.3378  2.2574 0.1680  0.4157  0.1680  0.4157  ?       ?       5.3378  2.2574 ?       ?      ?              ?         
1 1 1 -27 2   10 o 7.2490  2.3172 0.2407  0.6488  1.0287  1.2029  -0.0825 0.7704  8.5060  3.7218 5.9921  2.7615 2.513923       4.634457  
1 1 1 -27 2   12 f 9.7264  2.3811 1.1823  0.4601  1.1823  0.4601  ?       ?       9.7264  2.3811 ?       ?      ?              ?         
1 1 1 -27 2   13 o 13.636  1.9341 0.0000  0.0000  ?       ?       2.1229  0.5275  ?       ?      13.636  1.9341 ?              ?         
1 1 1 -27 2   14 o 20.615  1.3855 4.6106  0.5536  3.8306  0.6870  6.0557  0.9351  18.383  1.8685 22.847  2.0464 -4.463684      2.771090  
1 1 1 -27 2   15 o 14.556  1.3393 2.4033  0.3878  2.7537  0.5678  2.0969  0.5310  15.616  1.8180 13.496  1.9673 2.120463       2.678654  
1 1 1 -27 2   16 o 5.9308  1.6710 0.2006  0.3452  0.7417  0.4835  -0.3614 0.4928  7.4806  2.6159 4.3809  2.0798 3.099645       3.341974  
1 1 1 -27 2   17 o 7.9057  3.7155 1.0875  1.5184  1.0875  1.5184  ?       ?       7.9057  3.7155 ?       ?      ?              ?         
1 1 1 -27 2   18 o 13.034  1.5186 2.0378  0.3856  2.0840  0.5293  1.9856  0.5631  13.394  1.9758 12.674  2.3068 0.7201824      3.037285  
1 1 1 -27 2   19 o 5.7650  2.0129 -0.7041 0.7565  -0.6449 1.4264  -0.7273 0.8923  6.3010  3.1093 5.2290  2.5571 1.072044       4.025764  
1 1 1 -27 2   20 o 7.9190  2.3873 1.1590  0.7400  0.0488  1.5159  1.5063  0.8479  6.8174  3.3337 9.0205  3.4179 -2.203070      4.774524  
1 1 1 -27 2   21 o 7.7353  2.5210 0.1977  0.7221  3.4434  1.5757  -0.6652 0.8124  10.463  4.4083 5.0080  2.4470 5.454550       5.041932  
1 1 1 -27 3   1  o 6.4923  2.2917 0.0000  0.0000  ?       ?       0.4978  0.3719  ?       ?      6.4923  2.2917 ?              ?         
1 1 1 -27 3   2  o 7.4146  1.5442 0.6238  0.2928  0.0836  0.4160  1.1544  0.4122  5.0576  2.2009 9.7715  2.1667 -4.713898      3.088440  
1 1 1 -27 3   3  o 10.425  1.4980 1.2923  0.3204  0.5620  0.4332  2.1734  0.4759  6.8438  2.4678 14.006  1.6989 -7.161892      2.996050  
1 1 1 -27 3   4  o 14.031  2.0103 0.0000  0.0000  ?       ?       2.2598  0.5641  ?       ?      14.031  2.0103 ?              ?         
1 1 1 -27 3   6  o 12.002  1.2321 1.5842  0.2943  1.3877  0.4014  1.8126  0.4328  11.165  1.7975 12.839  1.6855 -1.674492      2.464112  
1 1 1 -27 3   8  o 15.638  1.5968 0.0000  0.0000  ?       ?       2.6606  0.4994  ?       ?      15.638  1.5968 ?              ?         
1 1 1 -27 3   9  o 16.471  1.6102 0.0000  0.0000  ?       ?       2.9563  0.5304  ?       ?      16.471  1.6102 ?              ?         
1 1 1 -27 3   10 o 7.8207  2.2408 0.5706  0.6837  -1.4312 1.2570  1.4119  0.8149  5.9298  2.9244 9.7116  3.3959 -3.781877      4.481513  
1 1 1 -27 3   11 o 9.6133  1.3484 0.8206  0.3629  -0.5247 0.4843  2.5431  0.5481  4.1430  1.9931 15.084  1.8168 -10.94058      2.696861  
1 1 1 -27 3   13 o 20.222  1.5809 4.4707  0.6394  4.4707  0.6394  ?       ?       20.222  1.5809 ?       ?      ?              ?         
1 1 1 -27 3   14 o 18.046  1.2851 3.6569  0.4625  3.7677  0.6838  3.5634  0.6279  18.233  1.8750 17.860  1.7578 0.3734283      2.570142  
1 1 1 -27 3   16 o 6.7993  1.7586 0.4302  0.3593  -0.1057 0.4965  1.0193  0.5206  4.9144  2.2449 8.6841  2.7076 -3.769764      3.517202  
1 1 1 -27 3   17 o 5.1686  1.6381 -0.0112 0.3577  -0.2658 0.4884  0.2834  0.5254  4.4833  2.1071 5.8539  2.5088 -1.370639      3.276275  
1 1 1 -27 3   18 o 7.0805  2.7417 0.0000  0.0000  ?       ?       0.6491  0.5542  ?       ?      7.0805  2.7417 ?              ?         
1 1 1 -27 3   19 o 10.715  2.7645 2.4910  0.8454  1.9540  1.5878  2.7035  0.9988  9.0056  4.0848 12.424  3.7262 -3.418007      5.529012  
1 1 1 -27 3   20 o 11.311  2.2508 2.5950  0.9024  -1.6821 1.6531  4.4107  1.0771  5.9616  3.0065 16.660  3.3503 -10.69826      4.501511  
1 1 1 -27 4   1  o 4.3447  2.0064 -0.1830 0.4094  -0.1830 0.4094  ?       ?       4.3447  2.0064 ?       ?      ?              ?         
1 1 1 -27 4   2  o 9.9426  1.4987 1.0819  0.3054  1.9737  0.4937  0.5291  0.3887  13.216  1.8679 6.6693  2.3442 6.546609       2.997407  
1 1 1 -27 4   3  o 21.448  1.5512 0.0000  0.0000  ?       ?       5.0013  0.6654  ?       ?      21.448  1.5512 ?              ?         
1 1 1 -27 4   4  o 4.6951  1.5106 -0.1150 0.3094  -0.1468 0.4127  -0.0742 0.4676  4.4734  2.0447 4.9167  2.2242 -0.4432969     3.021220  
1 1 1 -27 4   5  o 20.811  1.5753 4.6990  0.6557  4.6990  0.6557  ?       ?       20.811  1.5753 ?       ?      ?              ?         
1 1 1 -27 4   6  o 9.8055  2.3748 0.0000  0.0000  ?       ?       1.1804  0.4614  ?       ?      9.8055  2.3748 ?              ?         
1 1 1 -27 4   7  o 14.096  1.2248 2.1370  0.3409  1.7538  0.4475  2.6666  0.5261  12.591  1.7771 15.601  1.6861 -3.009676      2.449670  
1 1 1 -27 4   8  o 8.9960  1.5413 0.8526  0.3260  0.2107  0.4257  1.7631  0.5070  5.5536  2.3128 12.438  2.0379 -6.884747      3.082591  
1 1 1 -27 4   10 o 25.706  1.1730 7.2131  0.6023  6.7580  0.8352  7.7064  0.8695  24.832  1.6816 26.580  1.6356 -1.748108      2.345908  
1 1 1 -27 4   11 o 11.604  2.0730 2.0503  0.7658  -1.2166 1.3489  3.6039  0.9302  6.3061  3.1009 16.901  2.7520 -10.59487      4.145951  
1 1 1 -27 4   12 o 12.677  1.5931 1.8976  0.3819  2.9870  0.5756  1.0408  0.5105  16.409  1.7539 8.9458  2.6600 7.462957       3.186199  
1 1 1 -27 4   13 o 6.5456  2.5987 0.4563  0.5067  0.4563  0.5067  ?       ?       6.5456  2.5987 ?       ?      ?              ?         
1 1 1 -27 4   14 o 5.3010  1.6329 -0.1943 0.3772  -0.9778 0.5488  0.5075  0.5194  3.8830  1.9191 6.7190  2.6426 -2.836025      3.265899  
1 1 1 -27 4   15 f 11.099  3.1232 0.0000  0.0000  ?       ?       1.7628  0.7224  ?       ?      11.099  3.1232 ?              ?         
1 1 1 -27 4   16 o 17.298  1.2893 3.3756  0.4413  2.8097  0.6107  3.9943  0.6386  15.635  1.9528 18.961  1.6840 -3.325371      2.578621  
1 1 1 -27 4   17 o 4.5955  1.5180 -0.3220 0.3611  0.0499  0.4949  -0.7454 0.5280  5.1995  2.3225 3.9916  1.9555 1.207861       3.036091  
1 1 1 -27 4   18 o 8.3345  1.8419 0.9520  0.3833  1.4400  0.5316  0.4235  0.5532  10.352  2.5752 6.3167  2.6341 4.035659       3.683724  
1 1 1 -27 4   20 o 8.0176  2.5707 1.2434  0.8135  1.9782  1.6773  1.0174  0.9302  8.3909  3.9356 7.6442  3.3083 0.7466931      5.141408  
1 1 1 -27 5   1  o 5.9544  2.2945 0.3676  0.3872  0.3676  0.3872  ?       ?       5.9544  2.2945 ?       ?      ?              ?         
1 1 1 -27 5   2  o 23.115  1.6058 5.8417  0.7423  5.8417  0.7423  ?       ?       23.115  1.6058 ?       ?      ?              ?         
1 1 1 -27 5   3  f 6.7021  1.4796 0.1946  0.3125  -0.6575 0.4271  1.1764  0.4585  3.6339  1.7752 9.7704  2.3676 -6.136437      2.959208  
1 1 1 -27 5   4  o 7.1705  1.8668 0.5451  0.3413  0.3626  0.4207  0.8963  0.5837  6.0730  2.3810 8.2680  2.8758 -2.194994      3.733530  
1 1 1 -27 5   5  o 9.5422  1.6267 0.9728  0.3201  0.4902  0.3979  1.8581  0.5390  6.5698  2.3654 12.515  2.2338 -5.944710      3.253497  
1 1 1 -27 5   6  o 6.4971  1.6748 0.3210  0.3068  -0.0447 0.3932  0.8898  0.4904  4.6383  2.0710 8.3559  2.6325 -3.717594      3.349529  
1 1 1 -27 5   7  o 8.6201  1.5980 0.6695  0.3302  0.0400  0.4111  1.8143  0.5544  4.9660  2.1743 12.274  2.3423 -7.308085      3.195981  
1 1 1 -27 5   8  o 18.535  1.7487 0.0000  0.0000  ?       ?       3.7876  0.6483  ?       ?      18.535  1.7487 ?              ?         
1 1 1 -27 5   9  o 21.084  1.6150 0.0000  0.0000  ?       ?       4.8336  0.6810  ?       ?      21.084  1.6150 ?              ?         
1 1 1 -27 5   11 o 10.081  2.4402 1.5899  0.8229  -1.1416 1.5587  2.6454  0.9689  6.7943  3.3385 13.368  3.5598 -6.573245      4.880300  
1 1 1 -27 5   12 o 16.297  1.8957 2.9884  0.6179  2.9884  0.6179  ?       ?       16.297  1.8957 ?       ?      ?              ?         
1 1 1 -27 5   14 o 6.4112  1.8513 0.4039  0.3761  0.3908  0.5227  0.4180  0.5416  6.3490  2.5941 6.4734  2.6420 -0.1243405     3.702591  
1 1 1 -27 5   15 o 15.881  2.4575 0.0000  0.0000  ?       ?       3.1013  0.7806  ?       ?      15.881  2.4575 ?              ?         
1 1 1 -27 5   16 o 9.3118  1.5503 0.8914  0.3940  -0.2238 0.5338  2.2260  0.5840  4.8573  2.2615 13.766  2.1211 -8.908955      3.100506  
1 1 1 -27 5   17 o 7.0943  2.7593 0.0000  0.0000  ?       ?       0.6457  0.5626  ?       ?      7.0943  2.7593 ?              ?         
1 1 1 -27 5   18 o 5.2113  2.3238 0.0741  0.4936  0.0741  0.4936  ?       ?       5.2113  2.3238 ?       ?      ?              ?         
1 1 1 -27 5   19 o 5.9045  2.9846 -2.6922 1.6975  -2.6922 1.6975  ?       ?       5.9045  2.9846 ?       ?      ?              ?         
1 1 1 -27 5   21 f 8.2960  2.6685 1.2440  0.8225  2.9480  1.7443  0.7568  0.9326  9.4087  4.2720 7.1833  3.1990 2.225364       5.337042  
1 1 1 -27 6   1  o 6.6820  1.7556 0.5172  0.3200  0.3501  0.4952  0.6369  0.4193  6.1716  2.5238 7.1925  2.4412 -1.020971      3.511248  
1 1 1 -27 6   2  o 10.032  1.3470 1.0705  0.2703  1.0705  0.2703  ?       ?       10.032  1.3470 ?       ?      ?              ?         
1 1 1 -27 6   3  o 13.829  1.9191 2.9527  0.5295  4.0146  0.6589  1.0157  0.8899  19.095  1.7253 8.5632  3.4286 10.53195       3.838270  
1 1 1 -27 6   4  f 9.0313  1.9076 1.0194  0.3557  0.9383  0.4355  1.1819  0.6163  8.7014  2.4174 9.3611  2.9516 -0.6596479     3.815189  
1 1 1 -27 6   5  o 13.367  2.5219 0.0000  0.0000  ?       ?       2.1993  0.6495  ?       ?      13.367  2.5219 ?              ?         
1 1 1 -27 6   6  o 11.881  2.3091 0.0000  0.0000  ?       ?       1.6947  0.5291  ?       ?      11.881  2.3091 ?              ?         
1 1 1 -27 6   7  o 21.640  1.6618 0.0000  0.0000  ?       ?       5.1165  0.7192  ?       ?      21.640  1.6618 ?              ?         
1 1 1 -27 6   8  o 17.013  1.3198 3.1171  0.4361  4.3489  0.6822  2.2658  0.5671  19.896  1.7144 14.129  2.0070 5.767716       2.639517  
1 1 1 -27 6   9  o 12.415  1.6220 1.7610  0.3869  0.9092  0.5026  3.0000  0.6062  8.4236  2.6666 16.407  1.8473 -7.983654      3.243982  
1 1 1 -27 6   10 o 8.9339  2.7611 0.0000  0.0000  ?       ?       1.0417  0.5429  ?       ?      8.9339  2.7611 ?              ?         
1 1 1 -27 6   11 o 13.834  2.7948 3.3377  0.8498  2.7229  1.5878  3.5845  1.0061  11.418  4.5764 16.251  3.2096 -4.833695      5.589669  
1 1 1 -27 6   12 o 10.921  2.6613 0.0000  0.0000  ?       ?       1.5273  0.5768  ?       ?      10.921  2.6613 ?              ?         
1 1 1 -27 6   13 o 15.591  1.9468 0.0000  0.0000  ?       ?       2.7607  0.6070  ?       ?      15.591  1.9468 ?              ?         
1 1 1 -27 6   14 o 5.4241  2.4455 0.0000  0.0000  ?       ?       -0.0078 0.5606  ?       ?      5.4241  2.4455 ?              ?         
1 1 1 -27 6   15 o 16.288  2.5112 0.0000  0.0000  ?       ?       3.2885  0.8181  ?       ?      16.288  2.5112 ?              ?         
1 1 1 -27 6   17 o 14.179  1.5892 2.4496  0.4368  2.8187  0.6302  2.1082  0.6060  15.472  2.0365 12.885  2.4403 2.587380       3.178404  
1 1 1 -27 6   18 o 5.1011  1.6637 -0.1278 0.4055  0.1261  0.5449  -0.4429 0.6070  5.5025  2.4480 4.6998  2.2537 0.8026686      3.327424  
1 1 1 -27 6   19 o 12.270  1.6324 2.7117  0.4835  3.7435  0.5623  -0.2157 0.9472  18.450  1.5239 6.0891  2.8872 12.36098       3.264719  
1 1 1 -27 6   20 o 10.370  1.4739 1.9698  0.4488  2.8278  0.5049  -1.2642 0.9802  15.770  1.6007 4.9702  2.4752 10.80021       2.947706  
1 1 1 -27 6   21 f 13.853  2.1087 2.6051  0.4424  2.4728  0.4845  3.2699  1.0859  14.703  1.6475 13.004  3.8823 1.699461       4.217446  
1 1 1 -27 7   1  o 13.339  1.2059 1.9071  0.3050  1.7878  0.3719  2.1518  0.5328  12.900  1.4415 13.777  1.9335 -0.8766327     2.411772  
1 1 1 -27 7   2  o 17.526  1.0835 3.4937  0.3490  3.9165  0.4368  2.7472  0.5804  19.372  1.1273 15.679  1.8508 3.693078       2.167066  
1 1 1 -27 7   3  f 9.6993  1.4084 1.0034  0.2732  1.0034  0.2732  ?       ?       9.6993  1.4084 ?       ?      ?              ?         
1 1 1 -27 7   4  o 8.7697  1.5864 0.6746  0.3770  -0.2989 0.4959  2.0080  0.5804  4.6031  2.1556 12.936  2.3281 -8.333258      3.172765  
1 1 1 -27 7   5  o 15.912  1.2059 2.6223  0.3173  2.5022  0.3569  3.0747  0.6926  15.477  1.1530 16.348  2.1184 -0.8706799     2.411847  
1 1 1 -27 7   6  o 22.572  1.2080 5.3441  0.5453  5.3441  0.5453  ?       ?       22.572  1.2080 ?       ?      ?              ?         
1 1 1 -27 7   7  o 9.6092  2.6983 0.0000  0.0000  ?       ?       1.1924  0.5397  ?       ?      9.6092  2.6983 ?              ?         
1 1 1 -27 7   8  o 17.650  1.1480 3.2529  0.4053  3.2529  0.4053  ?       ?       17.650  1.1480 ?       ?      ?              ?         
1 1 1 -27 7   9  o 26.246  1.0684 7.4074  0.5483  7.3784  0.7064  7.4513  0.8696  26.382  1.3389 26.110  1.6652 0.2718868      2.136704  
1 1 1 -27 7   10 o 4.6202  1.5033 -0.1732 0.2377  -0.2527 0.2619  0.1984  0.5664  3.2391  1.5284 6.0013  2.5892 -2.762177      3.006597  
1 1 1 -27 7   11 o 13.588  1.5869 2.9080  0.5286  4.9335  0.6702  -0.4274 0.8600  21.346  1.5699 5.8306  2.7583 15.51514       3.173746  
1 1 1 -27 7   12 o 9.6681  2.8730 0.0000  0.0000  ?       ?       1.2498  0.5956  ?       ?      9.6681  2.8730 ?              ?         
1 1 1 -27 7   13 o 25.966  1.6933 0.0000  0.0000  ?       ?       7.4343  0.8793  ?       ?      25.966  1.6933 ?              ?         
1 1 1 -27 7   14 o 9.4627  2.8519 0.0000  0.0000  ?       ?       1.2185  0.5841  ?       ?      9.4627  2.8519 ?              ?         
1 1 1 -27 7   15 o 21.032  1.3457 5.0244  0.4725  5.0346  0.5415  4.9916  0.9673  21.808  1.2416 20.255  2.3879 1.553425       2.691397  
1 1 1 -27 7   16 f 11.663  1.6098 1.6538  0.3345  1.6612  0.3989  1.6363  0.6143  12.275  1.6248 11.052  2.7797 1.222214       3.219695  
1 1 1 -27 7   17 o 5.5913  1.4572 0.3261  0.2582  0.5594  0.2885  -0.6145 0.5792  6.7934  1.9941 4.3892  2.1255 2.404213       2.914477  
1 1 1 -27 7   18 o 9.8550  1.7423 1.5737  0.3229  1.7040  0.3440  0.6090  0.9359  12.523  1.3736 7.1873  3.2025 5.335313       3.484678  
1 1 1 -27 7   19 o 18.905  1.9549 5.0201  0.6181  5.7225  0.7623  3.6717  1.0561  22.528  1.6918 15.282  3.5248 7.246645       3.909800  
1 1 1 -27 7   20 o 19.510  1.9993 5.5337  0.6677  6.2671  0.8374  4.2542  1.1061  23.106  1.8122 15.914  3.5644 7.191423       3.998635  
1 1 1 -27 8   1  o 10.652  1.2960 1.2018  0.2761  1.2018  0.2761  ?       ?       10.652  1.2960 ?       ?      ?              ?         
1 1 1 -27 8   2  o 24.487  1.0561 6.2888  0.5049  8.4960  0.7757  4.6657  0.6651  28.259  1.3724 20.714  1.6056 7.545422       2.112177  
1 1 1 -27 8   3  o 7.1326  1.2588 0.7225  0.2498  1.0544  0.2755  -0.8149 0.5929  9.9539  1.3837 4.3113  2.1033 5.642621       2.517650  
1 1 1 -27 8   4  o 6.2793  1.8357 0.1292  0.3992  -0.3268 0.5188  0.7917  0.6253  4.6641  2.1878 7.8944  2.9482 -3.230307      3.671304  
1 1 1 -27 8   5  o 28.912  1.3955 8.9046  0.8069  8.9046  0.8069  ?       ?       28.912  1.3955 ?       ?      ?              ?         
1 1 1 -27 8   6  o 4.0313  1.7507 0.0110  0.2622  0.0110  0.2622  ?       ?       4.0313  1.7507 ?       ?      ?              ?         
1 1 1 -27 8   7  o 20.604  1.1006 4.6827  0.4313  6.2967  0.6142  3.1129  0.6057  24.457  1.2556 16.752  1.8079 7.704914       2.201176  
1 1 1 -27 8   8  o 26.046  1.0456 7.3265  0.5403  7.9251  0.7434  6.6560  0.7868  27.317  1.3606 24.774  1.5879 2.543091       2.091131  
1 1 1 -27 8   9  o 7.3344  1.8781 0.6229  0.2767  0.6229  0.2767  ?       ?       7.3344  1.8781 ?       ?      ?              ?         
1 1 1 -27 8   10 o 14.531  1.3362 2.5354  0.3127  2.7267  0.3662  2.0196  0.6011  16.169  1.1324 12.893  2.4205 3.276626       2.672317  
1 1 1 -27 8   11 o 4.3183  1.8779 0.0199  0.3025  0.0199  0.3025  ?       ?       4.3183  1.8779 ?       ?      ?              ?         
1 1 1 -27 8   12 o 29.222  1.4387 9.1494  0.8408  9.1494  0.8408  ?       ?       29.222  1.4387 ?       ?      ?              ?         
1 1 1 -27 8   13 o 28.147  1.4081 8.4892  0.7927  8.4892  0.7927  ?       ?       28.147  1.4081 ?       ?      ?              ?         
1 1 1 -27 8   14 o 13.747  2.5036 2.3607  0.6629  2.3607  0.6629  ?       ?       13.747  2.5036 ?       ?      ?              ?         
1 1 1 -27 8   17 o 4.7375  2.2734 0.0000  0.0000  ?       ?       -0.4664 0.6203  ?       ?      4.7375  2.2734 ?              ?         
1 1 1 -27 8   18 o 14.056  1.4127 3.7364  0.4948  5.6574  0.5847  -1.1093 0.9286  22.989  1.2716 5.1219  2.5230 17.86744       2.825332  
1 1 1 -27 8   19 o 10.124  1.9729 1.5380  0.3789  1.5708  0.4109  1.3514  0.9802  11.693  1.7571 8.5560  3.5331 3.136628       3.945877  
1 1 1 -27 8   20 o 18.702  1.8966 4.8232  0.5837  5.0214  0.6924  4.3365  1.0851  20.970  1.6509 16.435  3.4150 4.534964       3.793120  
1 1 1 -27 8   21 o 12.847  1.9645 2.9007  0.4866  3.3159  0.5576  1.5748  0.9964  17.008  1.6392 8.6867  3.5707 8.320868       3.928950  
1 1 1 -27 9   1  o 9.6894  1.2447 1.4414  0.2960  2.2925  0.3593  -0.3551 0.5221  14.764  1.2169 4.6148  2.1717 10.14911       2.489416  
1 1 1 -27 9   2  o 15.988  1.1890 2.9761  0.3320  3.2509  0.3987  2.3548  0.5994  17.654  1.1292 14.322  2.0928 3.332124       2.377978  
1 1 1 -27 9   3  o 10.358  1.7248 1.2036  0.2783  1.1498  0.3032  1.4909  0.7007  10.358  1.4636 10.359  3.1238 -0.1357079E-02 3.449693  
1 1 1 -27 9   4  o 22.258  1.4570 5.5054  0.6356  4.9149  0.8076  6.4664  1.0303  20.900  1.9320 23.615  2.1814 -2.714605      2.913945  
1 1 1 -27 9   5  o 17.982  1.1724 3.3827  0.4217  3.3827  0.4217  ?       ?       17.982  1.1724 ?       ?      ?              ?         
1 1 1 -27 9   6  o 17.061  1.2313 3.4908  0.3738  4.3954  0.4835  2.1478  0.5892  20.493  1.1797 13.628  2.1617 6.865020       2.462640  
1 1 1 -27 9   7  o 14.363  1.4739 2.6797  0.3287  3.0438  0.3869  1.7354  0.6230  17.084  1.1323 11.643  2.7217 5.440455       2.947788  
1 1 1 -27 9   10 o 12.216  1.8698 1.2023  0.3137  0.9633  0.3321  3.1900  0.9577  9.1641  1.8765 15.269  3.2348 -6.104630      3.739662  
1 1 1 -27 9   11 o 12.926  1.3318 1.5515  0.2693  1.3771  0.2939  2.4666  0.6731  11.419  1.2868 14.432  2.3321 -3.013381      2.663548  
1 1 1 -27 9   13 o 19.480  1.1483 4.2199  0.4171  4.3547  0.5132  3.9575  0.7160  20.282  1.2651 18.677  1.9167 1.604921       2.296566  
1 1 1 -27 9   14 o 12.553  2.0271 1.8622  0.5191  1.0520  0.6374  3.4587  0.8947  8.6617  3.0058 16.444  2.7205 -7.782418      4.054111  
1 1 1 -27 9   15 o 5.5902  2.0926 0.3259  0.3154  0.3259  0.3154  ?       ?       5.5902  2.0926 ?       ?      ?              ?         
1 1 1 -27 9   17 o 8.1002  1.9079 0.7937  0.3044  0.7937  0.3044  ?       ?       8.1002  1.9079 ?       ?      ?              ?         
1 1 1 -27 9   18 f 4.7594  1.4801 0.0197  0.2831  0.2504  0.3102  -1.1270 0.6918  5.1897  2.0419 4.3291  2.1432 0.8605728      2.960193  
1 1 1 -27 9   19 o 4.6750  1.6270 -0.3330 0.3532  -0.2949 0.3785  -0.5903 0.9835  3.8240  1.8188 5.5260  2.6983 -1.702086      3.254081  
1 1 1 -27 9   20 o 12.140  1.7739 2.7903  0.5227  3.5837  0.6002  0.2996  1.0633  17.651  1.7001 6.6297  3.1139 11.02099       3.547785  
1 1 1 -27 10  2  o 13.094  1.2786 1.8094  0.3348  1.8094  0.3348  ?       ?       13.094  1.2786 ?       ?      ?              ?         
1 1 1 -27 10  3  o 7.8741  1.7993 0.6808  0.3915  1.3538  0.5457  -0.0326 0.5619  10.311  2.6359 5.4374  2.4500 4.873468       3.598687  
1 1 1 -27 10  4  o 17.465  1.6023 4.0866  0.4420  5.1307  0.5499  2.1791  0.7432  22.085  1.2449 12.845  2.9530 9.239572       3.204648  
1 1 1 -27 10  5  o 16.260  1.3383 3.2678  0.3597  3.7912  0.4391  2.2002  0.6271  19.051  1.1525 13.469  2.4158 5.582476       2.676592  
1 1 1 -27 10  6  o 27.296  1.1181 8.1431  0.6037  8.8731  0.8253  7.3028  0.8854  28.813  1.4321 25.779  1.7173 3.034372       2.236112  
1 1 1 -27 10  7  o 7.0084  2.8326 0.0000  0.0000  ?       ?       0.5184  0.6155  ?       ?      7.0084  2.8326 ?              ?         
1 1 1 -27 10  8  o 5.1656  2.4211 0.0000  0.0000  ?       ?       -0.3236 0.6305  ?       ?      5.1656  2.4211 ?              ?         
1 1 1 -27 10  9  o 14.437  2.2740 0.0000  0.0000  ?       ?       2.4453  0.6566  ?       ?      14.437  2.2740 ?              ?         
1 1 1 -27 10  10 f 12.853  2.0545 1.6492  0.3477  1.4950  0.3669  3.0077  1.0892  11.754  1.5608 13.951  3.8010 -2.196725      4.108955  
1 1 1 -27 10  11 o 23.693  1.0874 6.0736  0.5000  6.0867  0.6373  6.0526  0.8063  23.951  1.3304 23.435  1.7204 0.5161133      2.174795  
1 1 1 -27 10  12 o 20.827  1.1452 4.8180  0.4525  5.0205  0.5677  4.4653  0.7493  21.751  1.3049 19.903  1.8823 1.848442       2.290372  
1 1 1 -27 10  13 o 6.4132  1.7615 0.1983  0.2686  0.0179  0.2965  1.0237  0.6342  4.2483  1.8534 8.5780  2.9961 -4.329758      3.523054  
1 1 1 -27 10  14 o 15.017  2.0360 2.9307  0.5833  2.5519  0.7609  3.4708  0.9084  13.895  2.8362 16.139  2.9218 -2.244134      4.071982  
1 1 1 -27 10  15 o 4.0869  1.3960 -0.3646 0.2883  -0.2733 0.3238  -0.7144 0.6336  3.6192  1.7053 4.5547  2.2107 -0.9354138     2.792003  
1 1 1 -27 10  16 o 7.5537  2.9572 0.0000  0.0000  ?       ?       0.7873  0.6484  ?       ?      7.5537  2.9572 ?              ?         
1 1 1 -27 10  18 o 10.097  1.9035 1.2029  0.3703  1.2029  0.3703  ?       ?       10.097  1.9035 ?       ?      ?              ?         
1 1 1 -27 10  19 o 4.3661  1.5560 -0.6018 0.3664  -0.5217 0.3900  -1.2037 1.0690  3.5054  1.7094 5.2268  2.6005 -1.721471      3.111984  
1 1 1 -27 10  20 o 12.366  2.0848 2.4079  0.4538  2.4583  0.5052  2.1977  1.0327  14.555  1.7355 10.176  3.7912 4.378622       4.169528  
1 1 1 -27 11  1  o 15.822  1.1845 2.6278  0.3748  2.6278  0.3748  ?       ?       15.822  1.1845 ?       ?      ?              ?         
1 1 1 -27 11  2  o 4.6768  2.2381 0.0000  0.0000  ?       ?       -0.5263 0.5909  ?       ?      4.6768  2.2381 ?              ?         
1 1 1 -27 11  4  f 13.414  1.6331 3.0623  0.4061  4.0891  0.4792  0.4458  0.7650  19.740  1.2138 7.0881  3.0322 12.65212       3.266133  
1 1 1 -27 11  5  o 18.044  1.0772 3.1323  0.3398  2.7731  0.3866  4.3511  0.7122  16.272  1.1879 19.815  1.7972 -3.542166      2.154356  
1 1 1 -27 11  6  o 9.8799  2.8779 0.0000  0.0000  ?       ?       1.2983  0.6031  ?       ?      9.8799  2.8779 ?              ?         
1 1 1 -27 11  7  o 17.926  1.4241 4.0270  0.4270  5.2159  0.5537  2.2826  0.6707  22.269  1.2432 13.582  2.5627 8.686938       2.848290  
1 1 1 -27 11  8  o 7.3285  1.9047 0.6237  0.2817  0.6237  0.2817  ?       ?       7.3285  1.9047 ?       ?      ?              ?         
1 1 1 -27 11  9  o 11.610  1.4544 0.7182  0.2649  0.3068  0.2829  3.6307  0.7529  5.4622  1.9919 17.757  2.1199 -12.29528      2.908838  
1 1 1 -27 11  10 o 22.928  1.6390 6.2213  0.6812  6.2510  0.8181  6.1542  1.2303  23.824  1.7169 22.031  2.7923 1.793402       3.277927  
1 1 1 -27 11  11 o 15.343  1.3232 2.7401  0.3460  2.8607  0.4049  2.4138  0.6661  16.477  1.2288 14.209  2.3438 2.267358       2.646366  
1 1 1 -27 11  12 f 4.0802  1.8163 -0.0413 0.3003  -0.0413 0.3003  ?       ?       4.0802  1.8163 ?       ?      ?              ?         
1 1 1 -27 11  13 o 9.4889  1.8367 0.9389  0.5733  2.5898  0.7516  -1.3586 0.8867  14.097  2.7645 4.8812  2.4190 9.215254       3.673384  
1 1 1 -27 11  14 o 8.2027  1.9554 0.7964  0.3167  0.7964  0.3167  ?       ?       8.2027  1.9554 ?       ?      ?              ?         
1 1 1 -27 11  15 o 24.984  1.5780 6.7401  0.7273  9.7218  1.3917  5.6198  0.8531  27.866  2.4971 22.101  1.9300 5.765007       3.156021  
1 1 1 -27 11  16 o 12.909  2.7750 0.0000  0.0000  ?       ?       2.3100  0.6959  ?       ?      12.909  2.7750 ?              ?         
1 1 1 -27 11  17 o 11.444  3.0148 0.0000  0.0000  ?       ?       1.8666  0.6997  ?       ?      11.444  3.0148 ?              ?         
1 1 1 -27 11  18 o 13.192  1.7663 2.0202  0.4660  2.0202  0.4660  ?       ?       13.192  1.7663 ?       ?      ?              ?         
1 1 1 -27 11  19 o 6.6864  2.0683 0.2220  0.3389  0.0522  0.3593  1.5853  1.0182  4.5634  2.0139 8.8094  3.6134 -4.246002      4.136696  
1 1 1 -27 12  1  o 16.572  1.2474 2.9005  0.4135  2.9005  0.4135  ?       ?       16.572  1.2474 ?       ?      ?              ?         
1 1 1 -27 12  2  o 13.007  2.0050 2.4647  0.3679  2.5602  0.3938  1.8080  1.0327  15.571  1.2644 10.442  3.8056 5.129339       4.010098  
1 1 1 -27 12  3  o 26.180  1.5846 7.8476  0.8142  7.1102  1.0391  9.0199  1.3102  24.876  2.0887 27.484  2.3836 -2.608381      3.169241  
1 1 1 -27 12  4  o 3.3507  1.5974 -0.3114 0.2938  -0.3114 0.2938  ?       ?       3.3507  1.5974 ?       ?      ?              ?         
1 1 1 -27 12  5  o 3.9928  1.9884 0.0000  0.0000  ?       ?       -1.3077 0.6325  ?       ?      3.9928  1.9884 ?              ?         
1 1 1 -27 12  6  o 7.3759  2.9143 0.0000  0.0000  ?       ?       0.6317  0.6344  ?       ?      7.3759  2.9143 ?              ?         
1 1 1 -27 12  7  o 6.1038  2.0626 0.4203  0.2993  0.4203  0.2993  ?       ?       6.1038  2.0626 ?       ?      ?              ?         
1 1 1 -27 12  8  o 24.912  1.3252 6.5765  0.6603  6.5765  0.6603  ?       ?       24.912  1.3252 ?       ?      ?              ?         
1 1 1 -27 12  9  o 23.258  1.8285 6.7994  0.7646  7.1618  0.9310  6.0485  1.3401  25.320  1.8385 21.196  3.1611 4.123718       3.656924  
1 1 1 -27 12  10 o 23.683  1.1843 6.3221  0.5407  7.0523  0.7104  5.3165  0.8336  25.694  1.3823 21.671  1.9233 4.023445       2.368525  
1 1 1 -27 12  11 o 8.0776  1.3117 1.0164  0.2903  1.4403  0.3202  -0.9383 0.6876  11.601  1.3800 4.5538  2.2311 7.047534       2.623383  
1 1 1 -27 12  12 o 4.9112  2.3857 0.0000  0.0000  ?       ?       -0.7853 0.7405  ?       ?      4.9112  2.3857 ?              ?         
1 1 1 -27 12  13 o 18.060  1.9929 4.2801  0.6886  4.7189  0.9399  3.7717  1.0117  19.684  2.3874 16.436  3.1917 3.248755       3.985792  
1 1 1 -27 12  14 f 26.219  1.4742 7.4635  0.7730  7.4635  0.7730  ?       ?       26.219  1.4742 ?       ?      ?              ?         
1 1 1 -27 12  15 o 20.215  1.6389 4.7418  0.6369  6.4753  1.1037  3.8764  0.7798  22.575  2.4445 17.855  2.1838 4.720057       3.277886  
1 1 1 -27 12  16 o 11.209  1.7459 1.7766  0.3568  1.9600  0.4183  1.2872  0.6834  13.281  1.5747 9.1375  3.1166 4.143706       3.491811  
1 1 1 -27 12  17 o 8.6549  1.6740 1.2128  0.4290  1.6458  0.4662  -1.1787 1.0956  11.835  1.9698 5.4750  2.7073 6.359857       3.348076  
1 1 1 -27 12  18 o 11.684  1.8847 1.6224  0.4404  1.6224  0.4404  ?       ?       11.684  1.8847 ?       ?      ?              ?         
1 1 1 -27 12  19 o 8.5773  2.5095 1.0270  0.4576  1.0270  0.4576  ?       ?       8.5773  2.5095 ?       ?      ?              ?         
1 1 1 -27 13  1  o 8.4828  1.4138 1.0669  0.2930  1.4665  0.3391  -0.1106 0.5820  11.664  1.4535 5.3017  2.4254 6.362204       2.827558  
1 1 1 -27 13  2  o 13.390  2.6649 2.2832  0.6883  2.2832  0.6883  ?       ?       13.390  2.6649 ?       ?      ?              ?         
1 1 1 -27 13  3  o 11.656  1.6412 2.3269  0.3624  2.8266  0.4061  0.3681  0.8039  16.375  1.2399 6.9382  3.0391 9.436294       3.282354  
1 1 1 -27 13  4  o 20.896  1.1865 5.0094  0.4659  5.8244  0.6050  3.8220  0.7302  23.466  1.2891 18.327  1.9922 5.138809       2.372905  
1 1 1 -27 13  5  o 12.838  1.4240 1.7636  0.3656  1.7636  0.3656  ?       ?       12.838  1.4240 ?       ?      ?              ?         
1 1 1 -27 13  6  o 13.621  1.4918 2.8298  0.4047  4.6628  0.5279  0.2159  0.6304  21.029  1.2551 6.2140  2.7068 14.81490       2.983623  
1 1 1 -27 13  7  o 28.427  1.4834 8.7004  0.8434  8.7004  0.8434  ?       ?       28.427  1.4834 ?       ?      ?              ?         
1 1 1 -27 13  8  o 22.895  1.3058 6.0959  0.5636  7.6729  0.7665  4.2394  0.8316  26.745  1.4330 19.045  2.1833 7.699726       2.611596  
1 1 1 -27 13  9  o 18.761  1.2679 3.9400  0.4339  3.9672  0.5214  3.8788  0.7824  19.290  1.3515 18.233  2.1456 1.056883       2.535726  
1 1 1 -27 13  10 o 9.2948  1.5166 1.3253  0.3225  1.7303  0.3716  0.0896  0.6491  12.658  1.4678 5.9313  2.6544 6.727015       3.033172  
1 1 1 -27 13  11 o 6.9345  1.6776 0.6246  0.2958  0.7684  0.3298  0.0330  0.6689  8.0062  2.0507 5.8629  2.6557 2.143290       3.355282  
1 1 1 -27 13  12 o 15.795  2.1318 3.3972  0.6506  3.6047  0.8721  3.1368  0.9770  16.965  2.5704 14.624  3.4016 2.341026       4.263505  
1 1 1 -27 13  13 o 9.5841  1.4880 1.4447  0.3393  1.9748  0.3952  -0.0431 0.6621  13.497  1.4640 5.6707  2.5911 7.826735       2.976095  
1 1 1 -27 13  14 f 13.303  1.5125 1.9469  0.4024  1.9469  0.4024  ?       ?       13.303  1.5125 ?       ?      ?              ?         
1 1 1 -27 13  15 o 4.2495  1.4382 -0.3357 0.3257  -0.1301 0.3690  -1.0610 0.6930  4.1675  1.9168 4.3315  2.1446 -0.1639729     2.876392  
1 1 1 -27 13  16 o 11.913  1.7694 1.9877  0.3624  2.1632  0.4183  1.4594  0.7256  14.069  1.4864 9.7556  3.2114 4.313840       3.538742  
1 1 1 -27 13  17 o 5.5578  1.8305 0.0980  0.3540  0.0862  0.3775  0.1845  1.0198  4.7252  2.0761 6.3903  3.0154 -1.665067      3.660983  
1 1 1 -27 13  18 o 14.868  2.0917 3.7510  0.5809  4.5059  0.7034  2.1315  1.0303  19.649  1.7900 10.088  3.7811 9.560504       4.183380  
1 1 1 -27 14  1  o 12.217  3.0126 2.0573  0.7324  2.0573  0.7324  ?       ?       12.217  3.0126 ?       ?      ?              ?         
1 1 1 -27 14  2  o 16.848  1.2925 3.0148  0.4355  3.0148  0.4355  ?       ?       16.848  1.2925 ?       ?      ?              ?         
1 1 1 -27 14  4  o 19.070  1.2566 3.8450  0.4793  3.8450  0.4793  ?       ?       19.070  1.2566 ?       ?      ?              ?         
1 1 1 -27 14  5  f 16.730  1.5098 3.5717  0.4188  4.2223  0.5183  2.3480  0.7108  19.949  1.2990 13.511  2.7260 6.437592       3.019668  
1 1 1 -27 14  6  o 21.150  1.8741 0.0000  0.0000  ?       ?       5.0423  0.7927  ?       ?      21.150  1.8741 ?              ?         
1 1 1 -27 14  7  o 15.594  2.3442 0.0000  0.0000  ?       ?       2.9198  0.7311  ?       ?      15.594  2.3442 ?              ?         
1 1 1 -27 14  8  o 16.636  1.8469 3.9925  0.7097  7.9033  1.0085  0.1565  0.9988  26.386  1.9110 6.8849  3.1612 19.50143       3.693897  
1 1 1 -27 14  9  o 6.9771  2.8967 0.0000  0.0000  ?       ?       0.5196  0.6645  ?       ?      6.9771  2.8967 ?              ?         
1 1 1 -27 14  10 o 13.566  1.5616 2.1317  0.3527  2.0735  0.4068  2.3078  0.7079  13.844  1.4691 13.288  2.7562 0.5559893      3.123262  
1 1 1 -27 14  11 f 7.0232  2.1059 0.5123  0.5139  0.4616  0.7504  0.5571  0.7051  6.9409  2.9872 7.1054  2.9690 -0.1644654     4.211725  
1 1 1 -27 14  12 f 18.096  1.8402 4.2268  0.4790  4.3303  0.5356  3.8137  1.0706  20.119  1.3312 16.073  3.4313 4.045502       3.680466  
1 1 1 -27 14  13 o 14.796  1.6915 3.1299  0.4102  3.8743  0.5053  1.6902  0.7027  18.959  1.3325 10.632  3.1094 8.327415       3.382912  
1 1 1 -27 14  14 o 12.100  3.0030 0.0000  0.0000  ?       ?       2.1460  0.7242  ?       ?      12.100  3.0030 ?              ?         
1 1 1 -27 14  15 o 8.3501  2.4623 0.9060  0.4389  0.9060  0.4389  ?       ?       8.3501  2.4623 ?       ?      ?              ?         
1 1 1 -27 14  16 o 8.3722  2.1387 1.0109  0.3834  0.9520  0.4106  1.4119  1.0714  8.4257  2.3493 8.3188  3.5745 0.1068840      4.277438  
1 1 1 -27 14  17 o 16.693  2.1217 4.5968  0.6914  6.6810  0.9302  2.0242  1.0335  23.577  1.9727 9.8096  3.7569 13.76739       4.243306  
1 1 1 -27 14  18 o 6.8498  1.9270 0.6844  0.4171  0.8479  0.4491  -0.3393 1.1239  7.7278  2.5266 5.9719  2.9103 1.755953       3.854036  
1 1 1 -27 15  1  o 12.070  2.2815 2.1031  0.5565  2.0654  0.7222  2.1581  0.8729  12.276  2.9697 11.864  3.4644 0.4117155      4.563030  
1 1 1 -27 15  2  f 17.960  1.8902 3.7054  0.4452  3.5649  0.4790  4.5963  1.2061  18.296  1.3091 17.624  3.5465 0.6722088      3.780391  
1 1 1 -27 15  3  o 14.269  1.3593 2.1778  0.3879  2.1778  0.3879  ?       ?       14.269  1.3593 ?       ?      ?              ?         
1 1 1 -27 15  4  o 11.061  1.6068 1.3419  0.3554  1.3419  0.3554  ?       ?       11.061  1.6068 ?       ?      ?              ?         
1 1 1 -27 15  6  o 4.6740  1.9776 0.1037  0.3193  0.1037  0.3193  ?       ?       4.6740  1.9776 ?       ?      ?              ?         
1 1 1 -27 15  7  o 17.771  2.0797 4.6276  0.6121  5.5216  0.7497  2.8399  1.0601  22.341  1.6778 13.201  3.8059 9.140267       4.159321  
1 1 1 -27 15  8  f 9.0086  1.9267 0.9512  0.3370  0.9512  0.3370  ?       ?       9.0086  1.9267 ?       ?      ?              ?         
1 1 1 -27 15  9  o 11.473  1.5622 1.4390  0.3585  1.4390  0.3585  ?       ?       11.473  1.5622 ?       ?      ?              ?         
1 1 1 -27 15  10 o 6.1372  2.2596 0.4233  0.3649  0.4233  0.3649  ?       ?       6.1372  2.2596 ?       ?      ?              ?         
1 1 1 -27 15  12 o 13.216  1.6551 2.8709  0.4119  3.9079  0.5029  0.7568  0.7180  19.029  1.3213 7.4028  3.0350 11.62616       3.310188  
1 1 1 -27 15  13 o 6.7708  2.9135 0.0000  0.0000  ?       ?       0.5230  0.7136  ?       ?      6.7708  2.9135 ?              ?         
1 1 1 -27 15  14 o 10.355  3.1183 0.0000  0.0000  ?       ?       1.5847  0.6986  ?       ?      10.355  3.1183 ?              ?         
1 1 1 -27 15  15 o 8.2046  2.1854 0.3797  0.3700  0.0388  0.3961  2.7229  1.0383  4.6811  2.0846 11.728  3.8416 -7.047124      4.370757  
1 1 1 -27 15  16 f 8.6848  1.6257 1.2976  0.4259  1.7338  0.4593  -1.3820 1.1384  12.082  1.9007 5.2872  2.6379 6.795228       3.251305  
1 1 1 -27 15  17 o 7.1230  2.0157 0.7297  0.3941  0.7677  0.4194  0.4432  1.1505  7.4433  2.4416 6.8027  3.2079 0.6405344      4.031385  
1 1 1 -27 16  1  f 8.9381  3.1150 0.0000  0.0000  ?       ?       1.1652  0.6852  ?       ?      8.9381  3.1150 ?              ?         
1 1 1 -27 16  3  o 12.195  1.5559 1.6249  0.3795  1.6249  0.3795  ?       ?       12.195  1.5559 ?       ?      ?              ?         
1 1 1 -27 16  4  o 7.2651  1.8929 0.5809  0.2975  0.5292  0.3263  0.8359  0.7245  6.6499  2.1530 7.8803  3.1140 -1.230406      3.785869  
1 1 1 -27 16  5  o 10.632  1.4186 0.2976  0.3087  -0.3068 0.3349  3.7165  0.7964  3.6265  1.7182 17.638  2.2577 -14.01109      2.837179  
1 1 1 -27 16  6  o 16.790  1.9074 3.2031  0.4776  2.9738  0.5255  4.2913  1.1448  16.461  1.5963 17.120  3.4647 -0.6588230     3.814739  
1 1 1 -27 16  7  o 10.853  1.7131 1.3107  0.3718  1.3107  0.3718  ?       ?       10.853  1.7131 ?       ?      ?              ?         
1 1 1 -27 16  8  o 17.118  1.3171 3.1277  0.4509  3.1277  0.4509  ?       ?       17.118  1.3171 ?       ?      ?              ?         
1 1 1 -27 16  9  o 12.671  1.5718 1.3919  0.3256  1.0105  0.3581  3.2127  0.7824  9.2125  1.9997 16.129  2.4255 -6.916044      3.143591  
1 1 1 -27 16  10 o 18.868  2.2579 5.1425  0.8013  5.5692  1.0585  4.5696  1.2263  20.890  2.5335 16.847  3.7382 4.043543       4.515863  
1 1 1 -27 16  13 o 4.8236  2.3533 0.0000  0.0000  ?       ?       -0.8036 0.7422  ?       ?      4.8236  2.3533 ?              ?         
1 1 1 -27 16  14 o 12.884  1.7342 2.2879  0.3724  2.4033  0.4335  1.9629  0.7274  14.677  1.4767 11.090  3.1384 3.587039       3.468438  
1 1 1 -27 16  15 o 6.2238  1.7487 0.4649  0.3719  0.7177  0.3998  -1.1561 1.0125  7.2946  2.3839 5.1530  2.5592 2.141662       3.497459  
1 1 1 -27 16  16 o 9.3603  2.2917 0.9443  0.3758  0.6828  0.4010  2.8310  1.0771  7.0806  2.3873 11.640  3.9126 -4.559536      4.583355  
1 1 1 -27 17  1  o 11.731  3.0616 0.0000  0.0000  ?       ?       1.9984  0.7259  ?       ?      11.731  3.0616 ?              ?         
1 1 1 -27 17  2  o 16.333  1.2908 2.8507  0.4216  2.8507  0.4216  ?       ?       16.333  1.2908 ?       ?      ?              ?         
1 1 1 -27 17  3  o 4.0129  1.8054 -0.0632 0.3040  -0.0632 0.3040  ?       ?       4.0129  1.8054 ?       ?      ?              ?         
1 1 1 -27 17  4  o 8.2299  3.1487 0.0000  0.0000  ?       ?       0.9765  0.7254  ?       ?      8.2299  3.1487 ?              ?         
1 1 1 -27 17  5  o 5.2464  1.8283 -0.4090 0.3359  -0.4850 0.3537  0.2888  1.0714  3.4125  1.6549 7.0802  3.2606 -3.667670      3.656526  
1 1 1 -27 17  6  o 15.111  1.3595 2.4541  0.4109  2.4541  0.4109  ?       ?       15.111  1.3595 ?       ?      ?              ?         
1 1 1 -27 17  7  o 8.7771  1.8977 0.9512  0.2985  0.9076  0.3233  1.2033  0.7775  8.7643  1.8982 8.7899  3.2865 -0.2558804E-01 3.795301  
1 1 1 -27 17  9  o 5.9299  2.0246 -0.7861 0.6748  -1.7265 0.8528  0.7890  1.1037  4.3628  2.1953 7.4970  3.4025 -3.134204      4.049227  
1 1 1 -27 17  10 o 8.1637  2.0415 0.8209  0.3328  0.8209  0.3328  ?       ?       8.1637  2.0415 ?       ?      ?              ?         
1 1 1 -27 17  11 o 13.785  1.4329 2.0618  0.3951  2.0618  0.3951  ?       ?       13.785  1.4329 ?       ?      ?              ?         
1 1 1 -27 17  12 o 12.793  1.4561 1.7983  0.3726  1.7983  0.3726  ?       ?       12.793  1.4561 ?       ?      ?              ?         
1 1 1 -27 17  13 o 10.160  1.8818 1.0932  0.3094  0.8591  0.3379  2.3080  0.7698  8.2401  2.0550 12.079  3.1531 -3.839418      3.763651  
1 1 1 -27 17  14 f 14.984  2.1611 3.0734  0.4653  2.9504  0.5063  3.7419  1.1803  16.179  1.5645 13.788  4.0292 2.391032       4.322253  
1 1 1 -27 17  15 o 17.694  2.2493 5.0868  0.6491  5.5458  0.7647  3.9032  1.2279  21.795  1.7542 13.593  4.1426 8.202121       4.498672  
1 1 1 -27 18  1  o 6.5705  1.6694 0.5760  0.3004  0.7233  0.3291  -0.1614 0.7362  7.6055  2.0969 5.5354  2.5983 2.070007       3.338856  
1 1 1 -27 18  2  o 3.2427  1.5725 -0.4274 0.3192  -0.4274 0.3192  ?       ?       3.2427  1.5725 ?       ?      ?              ?         
1 1 1 -27 18  4  o 12.358  1.6195 2.8327  0.5220  4.0154  0.6071  -0.5202 1.0222  18.913  1.6050 5.8016  2.8135 13.11186       3.239066  
1 1 1 -27 18  5  o 14.626  1.3411 2.3230  0.3923  2.3230  0.3923  ?       ?       14.626  1.3411 ?       ?      ?              ?         
1 1 1 -27 18  6  o 9.8131  1.8234 1.3371  0.3271  1.3564  0.3623  1.2522  0.7607  10.947  1.6548 8.6792  3.2498 2.267692       3.646848  
1 1 1 -27 18  8  f 8.6116  2.3563 1.1978  0.6887  1.8653  0.8536  -0.0474 1.1658  10.569  3.4831 6.6541  3.1745 3.914994       4.712685  
1 1 1 -27 18  9  o 4.7980  1.5799 -0.0662 0.2993  0.0252  0.3249  -0.5798 0.7698  4.4038  1.9305 5.1922  2.5015 -0.7884355     3.159783  
1 1 1 -27 18  10 o 5.1449  1.7273 -0.3935 0.2994  -0.5593 0.3221  0.6571  0.8109  3.0661  1.5101 7.2236  3.1071 -4.157477      3.454616  
1 1 1 -27 18  11 o 5.9375  2.1595 0.4308  0.3324  0.4308  0.3324  ?       ?       5.9375  2.1595 ?       ?      ?              ?         
1 1 1 -27 18  12 o 8.5357  1.2542 1.2215  0.3397  1.8715  0.3724  -1.9933 0.8283  12.999  1.4326 4.0724  2.0589 8.926569       2.508309  
1 1 1 -27 18  13 o 12.838  1.8793 3.1204  0.5143  3.7443  0.5835  0.9504  1.0884  18.156  1.6070 7.5191  3.3977 10.63723       3.758584  
1 1 1 -27 19  1  f 9.7164  1.6347 1.5150  0.3533  1.8510  0.3986  0.2854  0.7626  12.967  1.5370 6.4655  2.8856 6.501873       3.269445  
1 1 1 -27 19  2  o 3.8855  1.9739 0.0000  0.0000  ?       ?       -2.2800 0.7907  ?       ?      3.8855  1.9739 ?              ?         
1 1 1 -27 19  3  o 9.5466  2.2632 1.0021  0.3660  0.8471  0.3888  2.2074  1.0843  8.1965  2.2864 10.897  3.9066 -2.700301      4.526433  
1 1 1 -27 19  4  o 10.570  1.8521 1.3586  0.3290  1.2869  0.3643  1.6754  0.7662  10.722  1.6991 10.418  3.2916 0.3041821      3.704288  
1 1 1 -27 19  5  o 8.9419  2.0051 0.9579  0.3497  0.9579  0.3497  ?       ?       8.9419  2.0051 ?       ?      ?              ?         
1 1 1 -27 19  6  o 22.544  1.2546 5.8116  0.5343  5.9966  0.6668  5.4797  0.8930  23.524  1.4173 21.564  2.0706 1.960577       2.509221  
1 1 1 -27 19  7  o 10.848  2.4631 2.0569  0.6707  2.6479  0.8915  1.2860  1.0182  13.084  3.3828 8.6111  3.5810 4.472860       4.926143  
1 1 1 -27 19  8  o 8.1603  1.4262 1.0576  0.3336  1.4932  0.3702  -0.8270 0.7699  11.515  1.6073 4.8058  2.3565 6.709044       2.852466  
1 1 1 -27 19  9  o 10.413  1.9519 1.3247  0.3915  1.3247  0.3915  ?       ?       10.413  1.9519 ?       ?      ?              ?         
1 1 1 -27 19  10 o 13.221  1.5509 1.9694  0.4101  1.9694  0.4101  ?       ?       13.221  1.5509 ?       ?      ?              ?         
1 1 1 -27 19  11 o 11.804  1.8246 2.2365  0.3888  2.4937  0.4416  1.3491  0.8203  14.966  1.4754 8.6414  3.3377 6.324420       3.649276  
1 1 1 -27 19  12 o 7.8464  1.6371 1.0480  0.3855  1.3756  0.4081  -1.6700 1.1755  10.550  2.0063 5.1424  2.5875 5.408040       3.274173  
1 1 1 -27 20  1  o 5.6106  1.8024 0.0267  0.3181  -0.1152 0.3465  0.7853  0.8013  4.0296  1.8551 7.1916  3.0908 -3.162045      3.604800  
1 1 1 -27 20  3  o 6.9827  1.5807 0.7127  0.3410  1.0630  0.3769  -0.8668 0.8004  9.1676  2.0999 4.7978  2.3631 4.369743       3.161302  
1 1 1 -27 20  4  o 6.4274  1.8768 0.0217  0.3259  -0.2882 0.3586  1.4885  0.7803  3.7214  1.7703 9.1333  3.3100 -5.411925      3.753645  
1 1 1 -27 20  5  o 14.070  3.4155 3.2739  0.9528  3.2739  0.9528  ?       ?       14.070  3.4155 ?       ?      ?              ?         
1 1 1 -27 20  6  o 7.0518  3.2933 0.0000  0.0000  ?       ?       0.6367  1.1432  ?       ?      7.0518  3.2933 ?              ?         
1 1 1 -27 20  7  o 17.989  1.4039 3.5728  0.5051  3.5728  0.5051  ?       ?       17.989  1.4039 ?       ?      ?              ?         
1 1 1 -27 20  8  o 22.619  1.5800 5.7792  0.7148  5.7792  0.7148  ?       ?       22.619  1.5800 ?       ?      ?              ?         
1 1 1 -27 20  9  o 11.028  1.7315 2.0543  0.3701  2.3579  0.4154  0.8862  0.8148  14.600  1.4226 7.4565  3.1573 7.143672       3.462959  
1 1 1 -27 20  10 o 9.5843  2.2594 0.4102  0.3869  -0.0194 0.4083  4.1791  1.2094  4.5622  2.0703 14.606  4.0167 -10.04429      4.518823  
1 1 1 -27 21  2  o 9.7638  3.4844 0.0000  0.0000  ?       ?       1.7782  0.8618  ?       ?      9.7638  3.4844 ?              ?         
1 1 1 -27 21  3  o 4.8141  1.6144 -0.1297 0.3198  -0.1346 0.3510  -0.1056 0.7751  4.0179  1.8564 5.6102  2.6418 -1.592204      3.228876  
1 1 1 -27 21  4  o 7.8728  2.3959 1.0591  0.6638  0.7961  0.8415  1.4926  1.0803  7.2640  3.1452 8.4816  3.6150 -1.217628      4.791701  
1 1 1 -27 21  6  o 18.066  1.3507 3.4248  0.4094  3.0485  0.4590  4.8897  0.9055  16.639  1.3792 19.493  2.3227 -2.854368      2.701358  
1 1 1 -27 21  7  o 21.428  1.5429 5.9464  0.6010  7.8532  0.8236  3.7745  0.8790  26.335  1.5637 16.521  2.6604 9.814768       3.085884  
1 1 1 -26 -8  9  o 7.8924  1.5967 0.0000  0.0000  ?       ?       0.7262  0.2432  ?       ?      7.8924  1.5967 ?              ?         
1 1 1 -26 -8  10 o 5.8075  1.2676 0.4076  0.1639  0.4707  0.2277  0.3397  0.2361  6.2428  1.7526 5.3722  1.8319 0.8705692      2.535281  
1 1 1 -26 -8  11 o 5.7954  1.8565 0.0000  0.0000  ?       ?       0.4074  0.2431  ?       ?      5.7954  1.8565 ?              ?         
1 1 1 -26 -8  12 o 4.9264  1.2823 0.2549  0.1748  0.3735  0.2363  0.1117  0.2596  5.5820  1.8326 4.2709  1.7940 1.311081       2.564541  
1 1 1 -26 -7  5  o 13.090  0.7947 1.8202  0.2075  2.0027  0.3054  1.6637  0.2828  13.704  1.1144 12.477  1.1334 1.226851       1.589477  
1 1 1 -26 -7  8  o 11.211  1.2277 1.3562  0.2753  1.3562  0.2753  ?       ?       11.211  1.2277 ?       ?      ?              ?         
1 1 1 -26 -7  9  o 3.8236  1.1323 -0.0255 0.1698  0.2357  0.2269  -0.3581 0.2560  4.7503  1.7755 2.8969  1.4058 1.853362       2.264676  
1 1 1 -26 -7  11 o 3.7246  1.1730 -0.0644 0.1834  -0.2250 0.2558  0.1055  0.2630  3.1790  1.5041 4.2703  1.8003 -1.091257      2.345913  
1 1 1 -26 -7  13 o 4.3423  1.8049 0.1262  0.2585  0.1262  0.2585  ?       ?       4.3423  1.8049 ?       ?      ?              ?         
1 1 1 -26 -7  14 o 9.4427  1.1729 0.9764  0.2094  1.5482  0.3341  0.6065  0.2687  11.847  1.4100 7.0387  1.8747 4.807999       2.345816  
1 1 1 -26 -7  15 o 8.7437  2.5071 1.4264  0.6533  1.9936  1.1279  1.1400  0.8015  9.3932  3.8196 8.0942  3.2484 1.298990       5.014153  
1 1 1 -26 -7  16 o 6.6907  2.0779 0.0707  0.6809  -2.2227 1.1198  1.4159  0.8576  4.7338  2.3934 8.6476  3.3973 -3.913816      4.155705  
1 1 1 -26 -6  2  o 8.5304  1.0256 0.8047  0.1644  1.4999  0.2551  0.3115  0.2149  11.881  1.0737 5.1797  1.7477 6.701318       2.051154  
1 1 1 -26 -6  3  o 9.1937  1.2625 0.0000  0.0000  ?       ?       0.9156  0.2321  ?       ?      9.1937  1.2625 ?              ?         
1 1 1 -26 -6  4  f 3.2514  1.5154 0.0000  0.0000  ?       ?       -0.1528 0.2405  ?       ?      3.2514  1.5154 ?              ?         
1 1 1 -26 -6  6  o 11.517  1.2240 0.0000  0.0000  ?       ?       1.4259  0.2819  ?       ?      11.517  1.2240 ?              ?         
1 1 1 -26 -6  7  o 8.9709  1.4316 0.8790  0.2569  0.8790  0.2569  ?       ?       8.9709  1.4316 ?       ?      ?              ?         
1 1 1 -26 -6  9  o 3.6542  1.6461 0.0000  0.0000  ?       ?       -0.0670 0.2535  ?       ?      3.6542  1.6461 ?              ?         
1 1 1 -26 -6  10 o 6.0635  1.4083 0.4278  0.2025  0.5419  0.2820  0.3061  0.2911  6.7273  1.9704 5.3997  2.0126 1.327672       2.816566  
1 1 1 -26 -6  11 o 9.0117  1.7282 0.0000  0.0000  ?       ?       0.9326  0.3004  ?       ?      9.0117  1.7282 ?              ?         
1 1 1 -26 -6  12 o 5.7642  1.2167 0.3016  0.1986  -0.1750 0.2878  0.7351  0.2745  3.5869  1.6663 7.9415  1.7733 -4.354660      2.433362  
1 1 1 -26 -6  13 f 4.5059  1.8995 0.0000  0.0000  ?       ?       0.1098  0.2928  ?       ?      4.5059  1.8995 ?              ?         
1 1 1 -26 -6  14 o 5.5977  2.0712 0.0000  0.0000  ?       ?       0.3565  0.3072  ?       ?      5.5977  2.0712 ?              ?         
1 1 1 -26 -6  15 o 5.8434  2.0718 0.4161  0.3042  0.4161  0.3042  ?       ?       5.8434  2.0718 ?       ?      ?              ?         
1 1 1 -26 -6  16 o 4.9506  1.7464 -1.2704 0.6861  -2.1307 1.1852  -0.8366 0.8415  4.9517  2.5011 4.9494  2.4380 0.2277374E-02  3.492736  
1 1 1 -26 -6  17 o 4.9298  1.7445 -1.2496 0.6556  -1.5014 1.2029  -1.1432 0.7819  5.3450  2.6725 4.5146  2.2431 0.8304219      3.489069  
1 1 1 -26 -6  18 o 4.9488  1.7458 -1.2405 0.6841  -2.1009 1.1884  -0.8140 0.8366  4.9568  2.5038 4.9408  2.4335 0.1604557E-01  3.491590  
1 1 1 -26 -5  1  o 7.4303  0.9741 0.5725  0.1570  1.2979  0.2466  0.0778  0.2037  11.039  1.1171 3.8213  1.5962 7.218024       1.948241  
1 1 1 -26 -5  2  f 9.1530  1.1959 0.9015  0.2189  0.9015  0.2189  ?       ?       9.1530  1.1959 ?       ?      ?              ?         
1 1 1 -26 -5  3  o 10.935  1.8565 0.0031  0.2199  5.6031  1.2416  -0.1782 0.2234  18.819  3.4256 3.0514  1.4321 15.76759       3.712923  
1 1 1 -26 -5  4  o 5.1674  1.8271 0.0000  0.0000  ?       ?       0.2896  0.2365  ?       ?      5.1674  1.8271 ?              ?         
1 1 1 -26 -5  5  o 11.039  1.0266 1.2737  0.2066  2.0380  0.3284  0.7727  0.2658  13.872  1.1835 8.2058  1.6778 5.666413       2.053185  
1 1 1 -26 -5  6  o 4.1871  1.3539 -0.0858 0.2476  0.1338  0.2603  -2.1888 0.8053  4.4287  1.8234 3.9455  2.0018 0.4832146      2.707738  
1 1 1 -26 -5  7  o 10.808  1.8854 1.7776  0.6233  -0.4603 0.9786  3.3046  0.8084  5.7490  2.7804 15.868  2.5473 -10.11857      3.770861  
1 1 1 -26 -5  8  o 3.4204  1.5735 0.0000  0.0000  ?       ?       -0.1226 0.2488  ?       ?      3.4204  1.5735 ?              ?         
1 1 1 -26 -5  9  o 6.5220  1.9326 0.0000  0.0000  ?       ?       0.5153  0.2698  ?       ?      6.5220  1.9326 ?              ?         
1 1 1 -26 -5  11 o 6.0550  1.3542 0.3388  0.2126  0.8046  0.3303  0.0093  0.2778  8.0704  2.0433 4.0396  1.7778 4.030740       2.708501  
1 1 1 -26 -5  12 o 4.6073  1.3835 0.1027  0.2221  0.0150  0.2977  0.2129  0.3337  4.1684  1.8372 5.0461  2.0690 -0.8777413     2.766930  
1 1 1 -26 -5  13 o 4.9304  1.3109 0.1417  0.2183  0.4949  0.2861  -0.3498 0.3375  6.3545  2.0120 3.5063  1.6812 2.848244       2.621888  
1 1 1 -26 -5  15 o 13.097  1.5610 0.0000  0.0000  ?       ?       1.8882  0.4089  ?       ?      13.097  1.5610 ?              ?         
1 1 1 -26 -5  16 o 7.2922  2.1425 0.0000  0.0000  ?       ?       0.6628  0.3329  ?       ?      7.2922  2.1425 ?              ?         
1 1 1 -26 -5  17 o 4.9650  2.1151 0.0000  0.0000  ?       ?       0.1705  0.3695  ?       ?      4.9650  2.1151 ?              ?         
1 1 1 -26 -5  18 o 7.9321  2.4613 1.0552  0.7048  1.8209  1.2368  0.6870  0.8576  8.8174  3.8154 7.0468  3.1104 1.770615       4.922587  
1 1 1 -26 -5  19 o 11.528  2.3318 0.8264  0.7323  6.1630  1.4288  -1.0746 0.8528  18.279  4.0174 4.7775  2.3687 13.50150       4.663695  
1 1 1 -26 -4  1  o 7.3024  0.8688 0.4704  0.1691  1.4777  0.2586  -0.2819 0.2235  11.804  1.0955 2.8002  1.3488 9.004220       1.737632  
1 1 1 -26 -4  2  o 15.648  1.1701 2.5874  0.3662  2.5874  0.3662  ?       ?       15.648  1.1701 ?       ?      ?              ?         
1 1 1 -26 -4  3  o 13.318  1.1289 0.0000  0.0000  ?       ?       1.8763  0.3007  ?       ?      13.318  1.1289 ?              ?         
1 1 1 -26 -4  5  o 6.3112  1.8669 0.0000  0.0000  ?       ?       0.4725  0.2519  ?       ?      6.3112  1.8669 ?              ?         
1 1 1 -26 -4  6  o 9.9712  1.1585 0.9900  0.2109  1.9396  0.3613  0.4988  0.2598  13.443  1.3437 6.4991  1.8875 6.944088       2.316967  
1 1 1 -26 -4  7  o 3.1247  1.4995 0.0000  0.0000  ?       ?       -0.3224 0.2700  ?       ?      3.1247  1.4995 ?              ?         
1 1 1 -26 -4  8  o 8.4702  2.3894 1.0716  0.6071  1.0036  0.9899  1.1126  0.7685  8.2863  3.4929 8.6540  3.2613 -0.3677235     4.778752  
1 1 1 -26 -4  9  f 2.8522  1.4215 0.0000  0.0000  ?       ?       -0.7589 0.3265  ?       ?      2.8522  1.4215 ?              ?         
1 1 1 -26 -4  10 o 4.2627  1.8626 0.0184  0.3004  0.0184  0.3004  ?       ?       4.2627  1.8626 ?       ?      ?              ?         
1 1 1 -26 -4  11 o 4.0309  1.2338 -0.1575 0.2170  0.2375  0.2891  -0.6670 0.3284  5.0820  1.9777 2.9797  1.4756 2.102293       2.467533  
1 1 1 -26 -4  12 o 6.2471  1.4728 0.4119  0.2265  0.1975  0.2989  0.7015  0.3473  4.9377  1.9829 7.5565  2.1784 -2.618824      2.945688  
1 1 1 -26 -4  13 o 4.2334  1.3448 -0.0804 0.2454  0.0747  0.3184  -0.3075 0.3852  4.5408  1.9497 3.9260  1.8527 0.6148431      2.689614  
1 1 1 -26 -4  14 o 5.9079  2.2506 0.0000  0.0000  ?       ?       0.3846  0.3693  ?       ?      5.9079  2.2506 ?              ?         
1 1 1 -26 -4  15 o 3.0702  1.5292 0.0000  0.0000  ?       ?       -0.8111 0.3747  ?       ?      3.0702  1.5292 ?              ?         
1 1 1 -26 -4  16 o 6.8605  1.5095 0.5250  0.2670  0.0978  0.3671  1.0052  0.3891  4.7909  2.0759 8.9301  2.1920 -4.139204      3.018952  
1 1 1 -26 -4  17 o 13.044  2.2096 2.3522  0.4292  2.6584  1.2053  2.3078  0.4593  11.631  4.1239 14.458  1.5884 -2.826775      4.419174  
1 1 1 -26 -4  18 o 6.3951  2.9194 0.0000  0.0000  ?       ?       0.2629  0.8382  ?       ?      6.3951  2.9194 ?              ?         
1 1 1 -26 -4  19 o 9.4518  2.3359 1.7219  0.7161  0.0773  1.1924  2.6495  0.8955  6.4941  3.1249 12.410  3.4727 -5.915429      4.671702  
1 1 1 -26 -3  1  o 22.161  1.1001 5.3391  0.4806  6.0872  0.7612  4.8431  0.6198  23.317  1.6323 21.005  1.4753 2.312397       2.200171  
1 1 1 -26 -3  2  o 8.3215  1.6172 0.0000  0.0000  ?       ?       0.7952  0.2595  ?       ?      8.3215  1.6172 ?              ?         
1 1 1 -26 -3  3  o 2.9842  1.4411 -0.3451 0.2592  -0.3451 0.2592  ?       ?       2.9842  1.4411 ?       ?      ?              ?         
1 1 1 -26 -3  4  o 4.8473  1.5639 0.0683  0.2271  0.1218  0.2365  -0.5664 0.8140  4.2971  1.7484 5.3974  2.5935 -1.100285      3.127766  
1 1 1 -26 -3  5  o 5.0539  1.3200 0.1990  0.1906  0.4491  0.2836  -0.0071 0.2574  6.2027  2.0071 3.9050  1.7151 2.297733       2.640041  
1 1 1 -26 -3  6  o 4.4191  1.3181 0.0812  0.2032  -0.0479 0.3151  0.1730  0.2658  4.1440  1.8521 4.6941  1.8761 -0.5500779     2.636275  
1 1 1 -26 -3  8  o 7.0653  1.4415 0.5898  0.2171  0.4710  0.2975  0.7251  0.3175  6.3379  2.0561 7.7927  2.0208 -1.454787      2.882936  
1 1 1 -26 -3  9  o 6.4077  2.1082 -0.2629 0.6201  0.6912  1.0512  -0.7721 0.7680  7.7886  3.4400 5.0268  2.4380 2.761824       4.216335  
1 1 1 -26 -3  10 o 7.5328  1.3611 0.5300  0.2616  1.3590  0.4033  -0.0721 0.3437  10.816  1.9342 4.2492  1.9154 6.567166       2.722103  
1 1 1 -26 -3  11 o 6.9150  1.2924 0.3623  0.2494  1.2054  0.3782  -0.2866 0.3318  10.179  1.9277 3.6507  1.7219 6.528458       2.584703  
1 1 1 -26 -3  13 o 3.4739  1.6856 0.0000  0.0000  ?       ?       -0.5092 0.3678  ?       ?      3.4739  1.6856 ?              ?         
1 1 1 -26 -3  14 o 13.017  1.2587 1.8925  0.3251  1.8322  0.4312  1.9718  0.4948  12.858  1.6769 13.177  1.8776 -0.3185329     2.517387  
1 1 1 -26 -3  15 o 13.340  1.1670 1.8863  0.3021  1.3733  0.3889  2.6664  0.4796  11.063  1.7579 15.618  1.5356 -4.554825      2.334098  
1 1 1 -26 -3  16 o 5.6306  2.2061 0.3239  0.3610  0.3239  0.3610  ?       ?       5.6306  2.2061 ?       ?      ?              ?         
1 1 1 -26 -3  17 o 3.7841  1.7951 -0.2961 0.3665  -0.2961 0.3665  ?       ?       3.7841  1.7951 ?       ?      ?              ?         
1 1 1 -26 -3  18 o 11.960  1.3272 1.3272  0.3092  0.2440  0.3714  3.7723  0.5580  5.3598  2.1877 18.559  1.5033 -13.19962      2.654389  
1 1 1 -26 -3  19 o 7.6339  2.3143 0.7814  0.7207  -0.4252 1.1965  1.4683  0.9028  6.2359  3.0303 9.0320  3.4989 -2.796116      4.628688  
1 1 1 -26 -3  20 o 6.2736  2.1442 -0.3290 0.7080  1.1069  1.2925  -0.9447 0.8463  7.6821  3.5543 4.8650  2.3993 2.817145       4.288317  
1 1 1 -26 -3  21 f 11.052  2.5033 2.6884  0.7965  1.2642  1.4264  3.3336  0.9601  7.8408  3.6683 14.263  3.4073 -6.422406      5.006624  
1 1 1 -26 -2  1  o 3.3143  1.0690 -0.2625 0.1803  -0.7036 0.2735  0.0767  0.2398  2.5330  1.2665 4.0955  1.7225 -1.562466      2.137974  
1 1 1 -26 -2  2  o 11.423  1.4423 1.4103  0.3295  1.4103  0.3295  ?       ?       11.423  1.4423 ?       ?      ?              ?         
1 1 1 -26 -2  3  o 9.5146  1.5509 0.0000  0.0000  ?       ?       0.9883  0.2951  ?       ?      9.5146  1.5509 ?              ?         
1 1 1 -26 -2  4  o 6.0284  1.9864 0.0000  0.0000  ?       ?       0.4185  0.2776  ?       ?      6.0284  1.9864 ?              ?         
1 1 1 -26 -2  6  o 10.306  1.5332 0.0000  0.0000  ?       ?       1.1530  0.3160  ?       ?      10.306  1.5332 ?              ?         
1 1 1 -26 -2  7  o 4.9807  2.0084 0.1902  0.3084  0.1902  0.3084  ?       ?       4.9807  2.0084 ?       ?      ?              ?         
1 1 1 -26 -2  8  o 4.7387  1.3686 -0.0866 0.2483  -0.5982 0.3488  0.4396  0.3537  3.2297  1.5845 6.2477  2.2319 -3.017943      2.737167  
1 1 1 -26 -2  9  o 19.205  0.9622 3.8687  0.3667  4.4789  0.5616  3.4151  0.4842  20.497  1.3700 17.913  1.3514 2.584017       1.924405  
1 1 1 -26 -2  10 o 5.9933  1.9721 -0.3840 0.6203  -1.5369 1.0028  0.3305  0.7894  5.1547  2.5582 6.8318  3.0020 -1.677111      3.944184  
1 1 1 -26 -2  11 o 9.0744  2.2343 0.0000  0.0000  ?       ?       1.0018  0.4033  ?       ?      9.0744  2.2343 ?              ?         
1 1 1 -26 -2  13 o 11.117  1.4227 1.4833  0.2993  2.0539  0.4221  0.9064  0.4244  13.744  1.5354 8.4892  2.3955 5.254764       2.845317  
1 1 1 -26 -2  14 o 21.307  1.1649 4.6038  0.4673  6.2865  0.8544  3.8855  0.5582  23.662  1.8054 18.953  1.4727 4.709620       2.329878  
1 1 1 -26 -2  15 o 9.4971  1.6742 1.1634  0.3228  1.3750  0.4288  0.8867  0.4904  10.775  2.0633 8.2192  2.6371 2.555719       3.348400  
1 1 1 -26 -2  17 o 7.6508  1.5574 0.6980  0.3001  1.2395  0.4211  0.1389  0.4279  10.079  2.1522 5.2224  2.2517 4.856686       3.114851  
1 1 1 -26 -2  18 o 16.823  1.5795 0.0000  0.0000  ?       ?       3.1694  0.5315  ?       ?      16.823  1.5795 ?              ?         
1 1 1 -26 -2  19 o 11.164  2.6381 0.0000  0.0000  ?       ?       1.6491  0.5804  ?       ?      11.164  2.6381 ?              ?         
1 1 1 -26 -2  20 o 7.6675  2.4222 -0.4185 0.7314  3.0787  1.3901  -1.7572 0.8600  10.991  4.3229 4.3442  2.1865 6.646564       4.844395  
1 1 1 -26 -1  1  o 7.0355  1.8364 0.0000  0.0000  ?       ?       0.5786  0.2611  ?       ?      7.0355  1.8364 ?              ?         
1 1 1 -26 -1  2  o 13.692  1.3528 2.0040  0.3704  2.0040  0.3704  ?       ?       13.692  1.3528 ?       ?      ?              ?         
1 1 1 -26 -1  3  o 13.380  1.0077 1.9269  0.2656  1.5369  0.3685  2.3481  0.3830  11.883  1.5507 14.877  1.2873 -2.994025      2.015442  
1 1 1 -26 -1  4  f 10.741  1.7351 0.0000  0.0000  ?       ?       1.2771  0.3727  ?       ?      10.741  1.7351 ?              ?         
1 1 1 -26 -1  5  o 6.8302  1.4683 0.5338  0.2239  0.3718  0.3032  0.7280  0.3321  5.8390  2.0685 7.8214  2.0844 -1.982410      2.936580  
1 1 1 -26 -1  6  o 12.489  1.0817 1.7033  0.2654  1.3926  0.3815  1.9944  0.3693  11.269  1.6928 13.709  1.3470 -2.440193      2.163331  
1 1 1 -26 -1  7  o 10.506  1.3831 1.2740  0.2796  1.7068  0.4025  0.8709  0.3885  12.534  1.6058 8.4786  2.2524 4.055271       2.766233  
1 1 1 -26 -1  8  o 6.1569  2.2025 0.4180  0.3445  0.4180  0.3445  ?       ?       6.1569  2.2025 ?       ?      ?              ?         
1 1 1 -26 -1  9  o 13.142  1.0877 1.8135  0.2798  1.3741  0.3671  2.4225  0.4322  11.231  1.6345 15.053  1.4355 -3.822846      2.175344  
1 1 1 -26 -1  10 o 5.3122  1.4696 0.1347  0.2623  0.5099  0.3602  -0.2888 0.3827  6.6269  2.2627 3.9975  1.8758 2.629383       2.939127  
1 1 1 -26 -1  11 o 10.334  2.5788 1.3762  0.6471  2.7366  1.1618  0.7642  0.7792  12.781  4.0549 7.8858  3.1871 4.895593       5.157518  
1 1 1 -26 -1  12 o 6.0744  2.3394 0.0000  0.0000  ?       ?       0.3751  0.4023  ?       ?      6.0744  2.3394 ?              ?         
1 1 1 -26 -1  13 o 12.617  1.7573 0.0000  0.0000  ?       ?       1.7632  0.4434  ?       ?      12.617  1.7573 ?              ?         
1 1 1 -26 -1  14 o 5.3940  2.2552 0.0000  0.0000  ?       ?       0.1946  0.4072  ?       ?      5.3940  2.2552 ?              ?         
1 1 1 -26 -1  15 o 6.1229  1.7230 0.3711  0.3165  0.3167  0.4374  0.4309  0.4587  5.8927  2.3852 6.3530  2.4871 -0.4602623     3.446049  
1 1 1 -26 -1  16 o 5.2491  1.5324 0.0132  0.3059  -0.5544 0.4462  0.5166  0.4201  3.8699  1.8726 6.6282  2.4262 -2.758321      3.064801  
1 1 1 -26 -1  17 f 14.231  1.6924 2.2495  0.4817  2.2495  0.4817  ?       ?       14.231  1.6924 ?       ?      ?              ?         
1 1 1 -26 -1  18 o 10.307  2.1861 1.3039  0.4369  1.3039  0.4369  ?       ?       10.307  2.1861 ?       ?      ?              ?         
1 1 1 -26 -1  19 o 6.7536  1.7789 0.5923  0.3374  0.7657  0.4350  0.3303  0.5345  7.5316  2.4864 5.9756  2.5447 1.556034       3.557793  
1 1 1 -26 -1  20 o 10.647  2.7780 1.9273  0.7224  2.9189  1.3562  1.5345  0.8536  11.636  4.3427 9.6580  3.4657 1.977739       5.556077  
1 1 1 -26 -1  21 o 9.3422  2.0870 1.3274  0.7496  -2.9068 1.4167  2.9738  0.8834  5.0664  2.5836 13.618  3.2782 -8.551640      4.173904  
1 1 1 -26 -1  22 o 6.0344  2.0392 -0.1361 0.7080  -1.7160 1.4926  0.3226  0.8042  5.7313  2.8840 6.3375  2.8837 -0.6062579     4.078387  
1 1 1 -26 0   1  o 8.8092  1.8514 0.0000  0.0000  ?       ?       0.8987  0.3159  ?       ?      8.8092  1.8514 ?              ?         
1 1 1 -26 0   2  o 15.583  1.3279 0.0000  0.0000  ?       ?       2.5812  0.4138  ?       ?      15.583  1.3279 ?              ?         
1 1 1 -26 0   3  o 17.540  1.4813 3.3800  0.4260  3.2622  0.4802  3.8153  0.9230  17.508  1.3713 17.573  2.6261 -0.6450844E-01 2.962612  
1 1 1 -26 0   4  o 4.8913  1.4523 0.1193  0.2390  0.1793  0.3595  0.0717  0.3199  5.1833  2.1400 4.5993  1.9639 0.5840068      2.904546  
1 1 1 -26 0   5  o 4.6756  2.0428 0.0000  0.0000  ?       ?       0.0269  0.3613  ?       ?      4.6756  2.0428 ?              ?         
1 1 1 -26 0   6  o 6.3164  2.1719 0.4532  0.3321  0.4532  0.3321  ?       ?       6.3164  2.1719 ?       ?      ?              ?         
1 1 1 -26 0   7  o 12.944  1.0823 1.7872  0.2785  1.6415  0.3697  1.9782  0.4234  12.361  1.4955 13.526  1.5650 -1.164476      2.164662  
1 1 1 -26 0   8  o 6.0325  2.2806 0.0000  0.0000  ?       ?       0.3749  0.3768  ?       ?      6.0325  2.2806 ?              ?         
1 1 1 -26 0   9  o 5.1464  2.1616 0.1463  0.3769  0.1463  0.3769  ?       ?       5.1464  2.1616 ?       ?      ?              ?         
1 1 1 -26 0   11 o 8.1192  2.3450 0.0000  0.0000  ?       ?       0.8080  0.4021  ?       ?      8.1192  2.3450 ?              ?         
1 1 1 -26 0   12 f 6.5600  2.1453 -0.2184 0.7171  -1.9677 1.3538  0.4640  0.8455  5.8503  2.9129 7.2696  3.1502 -1.419291      4.290547  
1 1 1 -26 0   13 o 9.7120  1.6121 1.1310  0.3039  1.0855  0.3939  1.1979  0.4775  9.5849  2.1118 9.8391  2.4363 -0.2541981     3.224177  
1 1 1 -26 0   15 o 9.1450  1.5177 1.0106  0.3118  1.6467  0.4419  0.3795  0.4401  12.135  1.8206 6.1550  2.4288 5.979943       3.035380  
1 1 1 -26 0   16 o 7.8489  2.7283 0.0000  0.0000  ?       ?       0.8045  0.5253  ?       ?      7.8489  2.7283 ?              ?         
1 1 1 -26 0   17 o 3.6716  1.2685 -0.6695 0.3108  -0.5288 0.4175  -0.8442 0.4653  3.7453  1.8122 3.5980  1.7756 0.1473494      2.537030  
1 1 1 -26 0   18 o 3.4223  1.7081 0.0000  0.0000  ?       ?       -1.0760 0.4796  ?       ?      3.4223  1.7081 ?              ?         
1 1 1 -26 0   19 o 4.0237  1.9450 0.0000  0.0000  ?       ?       -0.5233 0.4768  ?       ?      4.0237  1.9450 ?              ?         
1 1 1 -26 0   20 o 7.4820  1.6653 0.6538  0.3412  1.2673  0.4758  0.0044  0.4896  9.8904  2.4217 5.0737  2.2865 4.816706       3.330580  
1 1 1 -26 0   21 o 10.067  2.8106 1.8846  0.7392  3.2723  1.5321  1.4635  0.8439  11.000  4.4594 9.1335  3.4223 1.866186       5.621252  
1 1 1 -26 0   22 o 8.0633  2.3408 1.1453  0.7539  -0.7537 1.4425  1.8588  0.8842  6.1960  3.0741 9.9306  3.5310 -3.734632      4.681642  
1 1 1 -26 0   23 f 5.9585  2.0950 -0.6410 0.7357  0.6447  1.5200  -1.0343 0.8407  7.1678  3.4663 4.7492  2.3540 2.418628       4.190060  
1 1 1 -26 1   1  o 4.8499  1.7144 -0.3724 0.3218  -0.9698 1.1755  -0.3240 0.3346  6.0919  2.9702 3.6080  1.7133 2.483828       3.428888  
1 1 1 -26 1   2  o 9.1451  1.9715 0.0000  0.0000  ?       ?       0.9724  0.3503  ?       ?      9.1451  1.9715 ?              ?         
1 1 1 -26 1   3  o 6.6370  1.4393 0.3525  0.2646  -0.1801 0.3558  1.0117  0.3958  4.0761  1.8778 9.1979  2.1818 -5.121846      2.878583  
1 1 1 -26 1   4  o 9.3103  2.0510 0.0000  0.0000  ?       ?       1.0160  0.3716  ?       ?      9.3103  2.0510 ?              ?         
1 1 1 -26 1   5  o 4.8495  1.4953 0.0368  0.2716  0.0145  0.3669  0.0639  0.4038  4.6826  2.0522 5.0164  2.1755 -0.3338556     2.990670  
1 1 1 -26 1   6  o 3.0284  1.5142 0.0000  0.0000  ?       ?       -1.0085 0.3923  ?       ?      3.0284  1.5142 ?              ?         
1 1 1 -26 1   7  o 4.8714  2.1297 0.0249  0.3932  0.0249  0.3932  ?       ?       4.8714  2.1297 ?       ?      ?              ?         
1 1 1 -26 1   8  o 7.2941  2.3631 0.0000  0.0000  ?       ?       0.6294  0.3931  ?       ?      7.2941  2.3631 ?              ?         
1 1 1 -26 1   9  o 13.029  1.2641 1.8141  0.3105  1.2775  0.4056  2.5733  0.4824  10.570  1.9916 15.488  1.5574 -4.918140      2.528243  
1 1 1 -26 1   10 o 5.3180  2.1521 0.2101  0.3560  0.2101  0.3560  ?       ?       5.3180  2.1521 ?       ?      ?              ?         
1 1 1 -26 1   12 o 7.5686  2.1847 0.0432  0.7438  -3.9791 1.4425  1.4998  0.8681  5.1178  2.6092 10.019  3.5049 -4.901595      4.369493  
1 1 1 -26 1   13 o 8.1425  2.6058 0.0000  0.0000  ?       ?       0.8386  0.4790  ?       ?      8.1425  2.6058 ?              ?         
1 1 1 -26 1   14 o 4.6608  2.1302 0.0000  0.0000  ?       ?       -0.1531 0.4478  ?       ?      4.6608  2.1302 ?              ?         
1 1 1 -26 1   16 o 4.4736  2.1447 0.0000  0.0000  ?       ?       -0.5188 0.5489  ?       ?      4.4736  2.1447 ?              ?         
1 1 1 -26 1   17 o 16.469  1.2535 3.0067  0.4099  3.5397  0.6070  2.5598  0.5558  17.872  1.6982 15.067  1.8443 2.805295       2.507043  
1 1 1 -26 1   18 o 5.5932  2.6503 0.0000  0.0000  ?       ?       -0.3778 0.7969  ?       ?      5.5932  2.6503 ?              ?         
1 1 1 -26 1   20 o 17.946  1.2377 3.6449  0.4411  3.1731  0.5876  4.2543  0.6678  16.608  1.7690 19.283  1.7315 -2.675428      2.475384  
1 1 1 -26 1   21 o 9.3375  2.6808 1.5155  0.7244  2.0363  1.4482  1.3417  0.8366  9.5977  4.1405 9.0773  3.4063 0.5204182      5.361547  
1 1 1 -26 1   22 o 5.4490  1.9282 -0.9344 0.7123  -0.9238 1.5111  -0.9375 0.8076  6.1456  3.0623 4.7525  2.3439 1.393023       3.856334  
1 1 1 -26 1   23 o 4.9263  1.7798 -1.9366 0.7451  -1.9807 1.5514  -1.9234 0.8495  5.6760  2.8658 4.1766  2.1112 1.499404       3.559512  
1 1 1 -26 2   1  o 8.3522  3.6956 0.8205  1.2207  0.8205  1.2207  ?       ?       8.3522  3.6956 ?       ?      ?              ?         
1 1 1 -26 2   3  o 21.440  1.7141 0.0000  0.0000  ?       ?       5.0319  0.7350  ?       ?      21.440  1.7141 ?              ?         
1 1 1 -26 2   4  o 4.0318  1.8772 0.0000  0.0000  ?       ?       -0.2421 0.3679  ?       ?      4.0318  1.8772 ?              ?         
1 1 1 -26 2   5  f 15.580  1.6695 2.6212  0.5202  2.6212  0.5202  ?       ?       15.580  1.6695 ?       ?      ?              ?         
1 1 1 -26 2   6  o 18.632  1.7485 0.0000  0.0000  ?       ?       3.7645  0.6516  ?       ?      18.632  1.7485 ?              ?         
1 1 1 -26 2   7  o 12.146  1.9167 0.0000  0.0000  ?       ?       1.6222  0.4656  ?       ?      12.146  1.9167 ?              ?         
1 1 1 -26 2   9  o 4.5918  2.1031 0.0000  0.0000  ?       ?       -0.1942 0.4391  ?       ?      4.5918  2.1031 ?              ?         
1 1 1 -26 2   10 o 17.659  1.6127 0.0000  0.0000  ?       ?       3.3425  0.5696  ?       ?      17.659  1.6127 ?              ?         
1 1 1 -26 2   11 o 5.6185  2.3433 0.0000  0.0000  ?       ?       0.1934  0.4379  ?       ?      5.6185  2.3433 ?              ?         
1 1 1 -26 2   12 o 8.0744  1.5399 0.7755  0.3225  1.3738  0.4258  -0.0298 0.4940  10.942  2.0218 5.2070  2.3232 5.734687       3.079815  
1 1 1 -26 2   13 o 5.6565  2.8463 -2.7939 1.4530  -2.7939 1.4530  ?       ?       5.6565  2.8463 ?       ?      ?              ?         
1 1 1 -26 2   15 o 4.0882  1.9311 -0.3571 0.4201  -0.3571 0.4201  ?       ?       4.0882  1.9311 ?       ?      ?              ?         
1 1 1 -26 2   16 o 3.5812  1.7817 -1.0617 0.5019  -1.0617 0.5019  ?       ?       3.5812  1.7817 ?       ?      ?              ?         
1 1 1 -26 2   17 o 6.5688  2.8056 0.0000  0.0000  ?       ?       0.3623  0.6531  ?       ?      6.5688  2.8056 ?              ?         
1 1 1 -26 2   18 f 10.210  1.7402 1.2456  0.3555  0.8306  0.4551  1.8958  0.5695  8.0264  2.5369 12.393  2.3828 -4.366908      3.480462  
1 1 1 -26 2   19 o 9.6289  1.2509 0.4954  0.4011  2.8696  0.5867  -1.5882 0.5496  15.912  1.8435 3.3456  1.6913 12.56662       2.501846  
1 1 1 -26 2   20 o 15.537  1.5108 2.9284  0.4360  3.9382  0.6355  2.0299  0.5994  18.612  1.7071 12.461  2.4932 6.151349       3.021684  
1 1 1 -26 2   21 o 8.2444  2.5065 1.0273  0.7109  0.9536  1.4546  1.0504  0.8149  8.1658  3.7752 8.3231  3.2983 -0.1572227     5.013068  
1 1 1 -26 2   22 o 7.8983  2.2851 0.9230  0.7744  -1.8193 1.4450  2.0283  0.9173  5.5848  2.8157 10.212  3.5999 -4.627100      4.570283  
1 1 1 -26 2   23 o 10.538  3.5933 0.0000  0.0000  ?       ?       2.1001  0.9084  ?       ?      10.538  3.5933 ?              ?         
1 1 1 -26 3   1  o 5.9840  2.7371 0.0000  0.0000  ?       ?       -0.0800 0.7409  ?       ?      5.9840  2.7371 ?              ?         
1 1 1 -26 3   2  o 17.188  2.3279 3.1228  0.7141  6.7028  1.4683  2.0137  0.8173  22.366  3.2825 12.009  3.3017 10.35694       4.655763  
1 1 1 -26 3   3  o 20.499  1.4692 4.4662  0.6024  4.4662  0.6024  ?       ?       20.499  1.4692 ?       ?      ?              ?         
1 1 1 -26 3   4  o 4.9908  2.1731 0.0000  0.0000  ?       ?       0.0320  0.4060  ?       ?      4.9908  2.1731 ?              ?         
1 1 1 -26 3   5  o 6.6869  2.3165 0.4955  0.3784  0.4955  0.3784  ?       ?       6.6869  2.3165 ?       ?      ?              ?         
1 1 1 -26 3   6  o 12.739  1.5731 1.9066  0.3762  3.1263  0.5537  0.8608  0.5127  17.089  1.6201 8.3895  2.6970 8.699159       3.146194  
1 1 1 -26 3   7  o 10.577  2.2915 0.0000  0.0000  ?       ?       1.3140  0.4711  ?       ?      10.577  2.2915 ?              ?         
1 1 1 -26 3   8  o 12.089  1.4410 1.6464  0.3390  1.8191  0.4795  1.4738  0.4793  12.894  1.8593 11.285  2.2021 1.608960       2.882061  
1 1 1 -26 3   9  o 18.546  1.5554 0.0000  0.0000  ?       ?       3.6644  0.5769  ?       ?      18.546  1.5554 ?              ?         
1 1 1 -26 3   11 o 5.1182  2.2049 0.0671  0.4096  0.0671  0.4096  ?       ?       5.1182  2.2049 ?       ?      ?              ?         
1 1 1 -26 3   12 o 6.2068  1.7185 0.3476  0.3204  0.5026  0.4145  0.1175  0.5050  6.7454  2.4156 5.6681  2.4451 1.077294       3.437087  
1 1 1 -26 3   13 f 10.652  2.7942 1.7998  0.7651  1.8137  1.5264  1.7951  0.8842  10.221  4.3243 11.082  3.5398 -0.8606644     5.588381  
1 1 1 -26 3   14 o 15.250  1.7962 0.0000  0.0000  ?       ?       2.5711  0.5478  ?       ?      15.250  1.7962 ?              ?         
1 1 1 -26 3   15 o 4.6083  2.1092 -0.1600 0.4408  -0.1600 0.4408  ?       ?       4.6083  2.1092 ?       ?      ?              ?         
1 1 1 -26 3   16 o 5.2073  2.3518 0.0000  0.0000  ?       ?       -0.0583 0.5208  ?       ?      5.2073  2.3518 ?              ?         
1 1 1 -26 3   17 o 18.908  1.4611 3.9849  0.5348  3.5854  0.6654  4.7140  0.8988  17.851  1.8637 19.966  2.2508 -2.114923      2.922176  
1 1 1 -26 3   18 o 12.141  3.1599 0.0000  0.0000  ?       ?       2.0952  0.7746  ?       ?      12.141  3.1599 ?              ?         
1 1 1 -26 3   19 o 11.948  1.6941 1.7838  0.3955  2.1210  0.5522  1.4287  0.5666  13.514  2.0432 10.383  2.7028 3.131134       3.388155  
1 1 1 -26 3   20 f 12.236  2.6448 0.0000  0.0000  ?       ?       1.9990  0.6289  ?       ?      12.236  2.6448 ?              ?         
1 1 1 -26 3   21 o 4.6309  2.3049 0.0000  0.0000  ?       ?       -1.4095 0.8439  ?       ?      4.6309  2.3049 ?              ?         
1 1 1 -26 3   22 o 6.8166  2.3189 0.2231  0.7794  1.0867  1.6499  -0.0250 0.8842  7.6786  3.6902 5.9546  2.8092 1.723985       4.637792  
1 1 1 -26 3   23 o 7.8655  2.4671 1.1514  0.7692  0.7969  1.7136  1.2408  0.8608  7.4587  3.6251 8.2722  3.3472 -0.8134642     4.934101  
1 1 1 -26 4   1  o 15.269  1.5752 2.5133  0.4810  2.5133  0.4810  ?       ?       15.269  1.5752 ?       ?      ?              ?         
1 1 1 -26 4   2  o 11.585  2.7963 1.9978  0.7328  2.4115  1.3731  1.8330  0.8665  11.794  4.3760 11.377  3.4824 0.4165707      5.592587  
1 1 1 -26 4   4  o 5.4087  2.2881 0.0000  0.0000  ?       ?       0.1339  0.4273  ?       ?      5.4087  2.2881 ?              ?         
1 1 1 -26 4   6  o 17.381  1.2429 3.1693  0.4241  4.1073  0.6756  2.5593  0.5448  19.443  1.7373 15.319  1.7780 4.124081       2.485894  
1 1 1 -26 4   7  o 17.672  2.0484 0.0000  0.0000  ?       ?       3.5031  0.7240  ?       ?      17.672  2.0484 ?              ?         
1 1 1 -26 4   8  o 15.924  1.1758 2.7196  0.3730  2.5125  0.5019  2.9751  0.5576  15.264  1.6442 16.583  1.6812 -1.318506      2.351519  
1 1 1 -26 4   9  o 9.3334  1.7722 1.0780  0.3411  1.2150  0.4585  0.9084  0.5104  10.117  2.3150 8.5500  2.6840 1.566829       3.544467  
1 1 1 -26 4   10 o 8.9740  2.4345 0.9712  0.4480  0.9712  0.4480  ?       ?       8.9740  2.4345 ?       ?      ?              ?         
1 1 1 -26 4   11 o 10.866  2.1794 1.3631  0.4569  1.3631  0.4569  ?       ?       10.866  2.1794 ?       ?      ?              ?         
1 1 1 -26 4   12 o 11.907  1.6354 1.6436  0.3812  1.8736  0.5446  1.4228  0.5337  12.936  2.1048 10.877  2.5035 2.059111       3.270750  
1 1 1 -26 4   13 o 20.886  2.6481 6.6117  1.0315  3.4950  1.5345  9.1812  1.3933  13.882  4.6701 27.890  2.4979 -14.00809      5.296168  
1 1 1 -26 4   15 o 13.939  2.1569 2.2453  0.6013  2.2453  0.6013  ?       ?       13.939  2.1569 ?       ?      ?              ?         
1 1 1 -26 4   16 o 4.4192  2.1201 0.0000  0.0000  ?       ?       -0.5400 0.5388  ?       ?      4.4192  2.1201 ?              ?         
1 1 1 -26 4   17 o 18.174  1.6534 3.9563  0.5623  5.1731  0.8124  2.8375  0.7790  21.419  1.8965 14.929  2.7088 6.489939       3.306737  
1 1 1 -26 4   18 o 10.766  1.7954 1.0710  0.4187  0.3348  0.4932  2.9706  0.7923  6.0998  2.5106 15.432  2.5672 -9.332577      3.590768  
1 1 1 -26 4   19 o 11.901  2.3155 1.7365  0.5315  1.7365  0.5315  ?       ?       11.901  2.3155 ?       ?      ?              ?         
1 1 1 -26 4   20 o 6.7788  2.7373 0.0000  0.0000  ?       ?       0.5490  0.5741  ?       ?      6.7788  2.7373 ?              ?         
1 1 1 -26 4   21 o 11.599  2.6125 2.7424  0.8034  1.7201  1.6596  3.0553  0.9181  8.8659  4.0724 14.332  3.2735 -5.466179      5.224982  
1 1 1 -26 4   22 o 8.2553  2.6691 0.8878  0.7793  3.4119  1.7418  0.2562  0.8713  10.156  4.4610 6.3544  2.9317 3.801813       5.338105  
1 1 1 -26 4   23 o 7.7551  2.5075 1.0441  0.7979  1.3925  1.7515  0.9528  0.8963  7.9236  3.8065 7.5866  3.2650 0.3370008      5.014934  
1 1 1 -26 5   1  o 16.470  1.5096 2.8918  0.4973  2.8918  0.4973  ?       ?       16.470  1.5096 ?       ?      ?              ?         
1 1 1 -26 5   2  o 13.191  2.0975 0.2204  0.8141  6.2364  1.5071  -2.2582 0.9673  21.700  3.4725 4.6821  2.3536 17.01797       4.194966  
1 1 1 -26 5   3  o 4.0081  1.9035 -0.4055 0.4131  -0.4055 0.4131  ?       ?       4.0081  1.9035 ?       ?      ?              ?         
1 1 1 -26 5   4  o 14.350  1.2534 2.2393  0.3593  2.1003  0.4978  2.3905  0.5191  13.871  1.7946 14.829  1.7502 -0.9579811     2.506760  
1 1 1 -26 5   5  o 12.652  1.8800 1.7668  0.4757  1.7668  0.4757  ?       ?       12.652  1.8800 ?       ?      ?              ?         
1 1 1 -26 5   6  o 4.1468  1.4067 -0.5137 0.3336  -0.4439 0.4463  -0.6020 0.5022  4.1175  1.9643 4.1762  2.0140 -0.5869532E-01 2.813318  
1 1 1 -26 5   7  o 21.295  2.0402 0.0000  0.0000  ?       ?       5.0916  0.8689  ?       ?      21.295  2.0402 ?              ?         
1 1 1 -26 5   8  o 15.849  1.2534 2.7450  0.3973  2.7299  0.5626  2.7600  0.5611  15.799  1.7805 15.898  1.7647 -0.9903812E-01 2.506845  
1 1 1 -26 5   9  o 4.7307  2.1489 -0.1291 0.4423  -0.1291 0.4423  ?       ?       4.7307  2.1489 ?       ?      ?              ?         
1 1 1 -26 5   11 o 19.275  1.5830 3.9724  0.6102  3.9724  0.6102  ?       ?       19.275  1.5830 ?       ?      ?              ?         
1 1 1 -26 5   12 o 31.216  1.2859 10.486  0.7903  11.290  1.2474  9.9467  1.0215  32.018  1.9480 30.414  1.6793 1.604126       2.571900  
1 1 1 -26 5   13 o 27.809  2.5803 10.469  1.3230  7.4152  1.8354  13.772  1.9089  22.116  4.3031 33.501  2.8489 -11.38514      5.160684  
1 1 1 -26 5   14 o 12.717  1.6164 1.8488  0.3952  1.3360  0.5210  2.5439  0.6066  10.403  2.5258 15.031  2.0177 -4.628051      3.232784  
1 1 1 -26 5   15 o 4.1707  2.0353 0.0000  0.0000  ?       ?       -0.7877 0.5564  ?       ?      4.1707  2.0353 ?              ?         
1 1 1 -26 5   16 o 6.2452  1.7661 0.2253  0.3835  0.7410  0.5227  -0.3760 0.5644  7.6948  2.7170 4.7956  2.2571 2.899259       3.532228  
1 1 1 -26 5   17 o 9.3820  1.5638 0.9870  0.4678  2.3001  0.5973  -1.0964 0.7523  14.094  2.1189 4.6704  2.3005 9.423174       3.127643  
1 1 1 -26 5   18 o 4.1189  2.0226 0.0000  0.0000  ?       ?       -0.8604 0.5707  ?       ?      4.1189  2.0226 ?              ?         
1 1 1 -26 5   19 o 6.0234  1.8051 0.2654  0.3846  0.4244  0.5209  0.0748  0.5702  6.4269  2.6025 5.6198  2.5021 0.8071580      3.610183  
1 1 1 -26 5   20 o 4.2549  1.4639 -0.6561 0.3956  -0.5165 0.5233  -0.8423 0.6044  4.2756  2.0605 4.2342  2.0800 0.4139280E-01  2.927777  
1 1 1 -26 5   21 o 7.9745  2.2875 0.6772  0.7924  -3.0553 1.6160  1.8588  0.9092  5.5879  2.8352 10.361  3.5906 -4.773144      4.575016  
1 1 1 -26 5   22 o 9.9517  2.9176 1.5453  0.7952  5.2143  1.7782  0.6281  0.8891  12.928  4.9345 6.9758  3.1145 5.951785       5.835238  
1 1 1 -26 5   23 o 11.753  3.7912 0.0000  0.0000  ?       ?       2.6761  1.0125  ?       ?      11.753  3.7912 ?              ?         
1 1 1 -26 6   1  o 17.528  1.0287 3.4248  0.3309  3.8118  0.4116  2.7178  0.5563  19.225  1.0705 15.832  1.7570 3.393601       2.057390  
1 1 1 -26 6   3  o 10.654  2.3336 1.3465  0.4836  1.3465  0.4836  ?       ?       10.654  2.3336 ?       ?      ?              ?         
1 1 1 -26 6   4  o 12.415  2.0287 1.7283  0.5037  1.7283  0.5037  ?       ?       12.415  2.0287 ?       ?      ?              ?         
1 1 1 -26 6   5  o 18.879  1.0962 3.8143  0.4136  3.7640  0.5729  3.8691  0.5978  18.769  1.5263 18.990  1.5740 -0.2216110     2.192492  
1 1 1 -26 6   6  o 12.775  2.0762 1.8362  0.5305  1.8362  0.5305  ?       ?       12.775  2.0762 ?       ?      ?              ?         
1 1 1 -26 6   7  o 22.235  1.3310 4.9314  0.5444  4.2058  0.6374  6.8867  1.0464  19.780  1.6113 24.690  2.1190 -4.910528      2.662083  
1 1 1 -26 6   8  o 16.641  1.6755 2.9954  0.5576  2.9954  0.5576  ?       ?       16.641  1.6755 ?       ?      ?              ?         
1 1 1 -26 6   9  o 3.8880  1.9148 0.0000  0.0000  ?       ?       -0.9586 0.5328  ?       ?      3.8880  1.9148 ?              ?         
1 1 1 -26 6   10 o 8.3811  1.6740 0.8435  0.3540  1.4221  0.4745  0.1174  0.5316  11.011  2.2325 5.7509  2.4951 5.260283       3.348033  
1 1 1 -26 6   11 o 13.779  1.9927 0.0000  0.0000  ?       ?       2.1109  0.5492  ?       ?      13.779  1.9927 ?              ?         
1 1 1 -26 6   13 o 18.573  2.7927 3.7549  0.8648  8.1808  1.9565  2.6801  0.9641  23.148  4.3851 13.998  3.4593 9.150722       5.585344  
1 1 1 -26 6   14 o 8.4592  1.7229 0.6864  0.4121  1.7513  0.5898  -0.3290 0.5759  11.953  2.5433 4.9657  2.3249 6.987078       3.445838  
1 1 1 -26 6   15 o 12.197  2.1539 2.6455  0.5978  0.2458  1.6684  2.9990  0.6403  8.0902  3.8341 16.304  1.9636 -8.214136      4.307706  
1 1 1 -26 6   16 o 20.510  1.7616 0.0000  0.0000  ?       ?       4.6443  0.7226  ?       ?      20.510  1.7616 ?              ?         
1 1 1 -26 6   17 o 5.1157  2.3509 -0.1601 0.5538  -0.1601 0.5538  ?       ?       5.1157  2.3509 ?       ?      ?              ?         
1 1 1 -26 6   18 o 19.726  1.7550 0.0000  0.0000  ?       ?       4.3405  0.6924  ?       ?      19.726  1.7550 ?              ?         
1 1 1 -26 6   19 o 6.1881  1.8805 0.2726  0.4197  0.1542  0.5784  0.4044  0.6101  5.8315  2.5660 6.5446  2.7496 -0.7131124     3.760914  
1 1 1 -26 6   20 o 10.458  1.3166 1.7997  0.3461  2.7896  0.4151  -0.4560 0.6267  16.122  1.2875 4.7949  2.2970 11.32666       2.633227  
1 1 1 -26 6   21 o 4.7506  1.5121 -0.1214 0.3342  0.2552  0.3568  -2.8157 0.9544  5.3507  2.1592 4.1504  2.1174 1.200234       3.024129  
1 1 1 -26 6   22 o 8.3217  2.0262 0.9061  0.3174  0.8439  0.3365  1.4062  0.9544  8.1711  2.0587 8.4722  3.4907 -0.3011103     4.052497  
1 1 1 -26 6   23 o 12.725  2.0936 1.6696  0.3858  1.3481  0.4126  3.9032  1.0875  10.424  2.0521 15.026  3.6499 -4.601914      4.187187  
1 1 1 -26 7   1  o 5.9991  1.5888 0.3386  0.2216  0.3348  0.2473  0.3539  0.4995  5.6025  1.8749 6.3957  2.5654 -0.7931247     3.177507  
1 1 1 -26 7   2  o 9.1996  1.5147 1.3583  0.3368  1.7394  0.3658  -0.7606 0.8625  12.833  1.4252 5.5662  2.6733 7.266875       3.029475  
1 1 1 -26 7   3  o 8.9105  2.7335 0.0000  0.0000  ?       ?       1.0014  0.5335  ?       ?      8.9105  2.7335 ?              ?         
1 1 1 -26 7   4  o 10.484  2.5851 0.0000  0.0000  ?       ?       1.3575  0.5393  ?       ?      10.484  2.5851 ?              ?         
1 1 1 -26 7   5  o 10.937  1.4678 1.5038  0.2580  1.6302  0.2954  1.0973  0.5297  12.519  1.1799 9.3556  2.6881 3.162956       2.935699  
1 1 1 -26 7   6  o 11.276  2.5096 1.5385  0.5512  1.5385  0.5512  ?       ?       11.276  2.5096 ?       ?      ?              ?         
1 1 1 -26 7   7  o 13.020  2.8362 0.0000  0.0000  ?       ?       2.1283  0.7180  ?       ?      13.020  2.8362 ?              ?         
1 1 1 -26 7   8  o 4.0957  1.3614 -0.1719 0.2339  -0.0815 0.2574  -0.5999 0.5599  3.7025  1.6638 4.4890  2.1555 -0.7865415     2.722886  
1 1 1 -26 7   9  o 10.124  1.3349 1.0786  0.2703  1.0786  0.2703  ?       ?       10.124  1.3349 ?       ?      ?              ?         
1 1 1 -26 7   10 o 19.515  1.1172 4.2909  0.4100  5.2878  0.5469  3.0114  0.6195  22.511  1.2147 16.519  1.8753 5.992626       2.234307  
1 1 1 -26 7   11 o 29.286  1.1220 9.2274  0.6533  9.7793  0.8977  8.6059  0.9526  30.349  1.4790 28.223  1.6876 2.125587       2.243959  
1 1 1 -26 7   12 o 28.512  1.1151 8.7466  0.6287  9.4794  0.8558  7.8871  0.9268  29.982  1.4271 27.042  1.7137 2.940826       2.230109  
1 1 1 -26 7   13 o 8.8742  1.5743 1.2036  0.3409  1.5345  0.3704  -0.6310 0.8721  11.997  1.5437 5.7513  2.7443 6.245827       3.148645  
1 1 1 -26 7   14 o 15.596  1.4504 3.0981  0.3685  3.7301  0.4541  1.8792  0.6306  18.896  1.2016 12.297  2.6402 6.599332       2.900759  
1 1 1 -26 7   15 o 18.953  1.2676 4.2487  0.4373  5.4168  0.5788  2.6946  0.6676  22.666  1.2768 15.241  2.1902 7.425094       2.535150  
1 1 1 -26 7   16 o 3.7674  1.3298 -0.6995 0.2687  -0.7683 0.3009  -0.4283 0.5973  2.6748  1.3374 4.8601  2.2990 -2.185237      2.659673  
1 1 1 -26 7   17 o 18.866  1.1988 3.7417  0.4523  3.7417  0.4523  ?       ?       18.866  1.1988 ?       ?      ?              ?         
1 1 1 -26 7   18 o 15.389  1.6274 3.3286  0.4103  4.7714  0.5360  1.2867  0.6376  21.215  1.2632 9.5624  2.9996 11.65248       3.254714  
1 1 1 -26 7   19 o 6.3840  1.9667 0.4802  0.2758  0.4802  0.2758  ?       ?       6.3840  1.9667 ?       ?      ?              ?         
1 1 1 -26 7   20 o 13.039  1.4561 1.8522  0.2950  1.7252  0.3279  2.3909  0.6753  12.653  1.2957 13.425  2.6081 -0.7720623     2.912191  
1 1 1 -26 7   21 o 10.754  1.9497 1.3707  0.3277  1.2852  0.3530  1.9024  0.8802  10.754  1.6415 10.754  3.5370 -0.1897812E-03 3.899312  
1 1 1 -26 7   22 o 5.9181  1.7295 0.3977  0.3100  0.5008  0.3276  -0.4812 0.9568  6.2776  2.1573 5.5586  2.7039 0.7190070      3.459047  
1 1 1 -26 7   23 o 7.3968  1.8604 0.8457  0.3677  0.9698  0.3973  0.1025  0.9722  8.5629  2.2789 6.2307  2.9413 2.332201       3.720821  
1 1 1 -26 8   1  o 4.7050  1.8120 0.1815  0.2414  0.1815  0.2414  ?       ?       4.7050  1.8120 ?       ?      ?              ?         
1 1 1 -26 8   2  o 8.8035  1.8597 0.9991  0.3099  1.0545  0.3333  0.6454  0.8423  9.7253  1.7797 7.8817  3.2661 1.843590       3.719491  
1 1 1 -26 8   3  o 28.400  1.3787 8.5176  0.7831  8.5176  0.7831  ?       ?       28.400  1.3787 ?       ?      ?              ?         
1 1 1 -26 8   4  f 16.917  1.0768 3.2304  0.3314  3.5955  0.4100  2.5423  0.5628  18.634  1.1001 15.200  1.8513 3.434422       2.153545  
1 1 1 -26 8   5  o 17.164  1.0998 3.0481  0.3775  3.0481  0.3775  ?       ?       17.164  1.0998 ?       ?      ?              ?         
1 1 1 -26 8   6  o 5.9921  2.5240 0.2178  0.5163  0.2178  0.5163  ?       ?       5.9921  2.5240 ?       ?      ?              ?         
1 1 1 -26 8   7  o 16.480  1.3689 2.9348  0.3528  2.8941  0.3925  3.1061  0.8046  16.688  1.1760 16.272  2.4724 0.4165230      2.737811  
1 1 1 -26 8   8  o 14.508  1.2084 2.2590  0.3025  2.2376  0.3495  2.3226  0.6036  14.662  1.1919 14.354  2.1024 0.3076324      2.416757  
1 1 1 -26 8   11 o 29.666  1.4320 9.3031  0.8496  9.3031  0.8496  ?       ?       29.666  1.4320 ?       ?      ?              ?         
1 1 1 -26 8   12 o 6.1190  2.6531 0.0000  0.0000  ?       ?       0.1418  0.6004  ?       ?      6.1190  2.6531 ?              ?         
1 1 1 -26 8   13 o 10.734  1.6215 1.9454  0.3697  2.3937  0.4065  -0.1950 0.8883  15.088  1.3472 6.3807  2.9500 8.707161       3.243081  
1 1 1 -26 8   14 o 20.994  1.0681 4.7285  0.4201  4.7378  0.5138  4.7099  0.7299  21.281  1.2071 20.707  1.7624 0.5735435      2.136124  
1 1 1 -26 8   15 o 3.5728  1.6475 -0.1611 0.2747  -0.1611 0.2747  ?       ?       3.5728  1.6475 ?       ?      ?              ?         
1 1 1 -26 8   16 o 9.6071  1.9266 1.1044  0.4663  2.1477  0.6869  0.2124  0.6351  12.977  2.7324 6.2370  2.7169 6.740212       3.853282  
1 1 1 -26 8   17 o 15.328  1.5501 3.5760  0.4540  6.1516  0.6075  0.3154  0.6835  24.118  1.2593 6.5387  2.8329 17.57960       3.100217  
1 1 1 -26 8   18 o 11.954  2.7971 0.0000  0.0000  ?       ?       1.8969  0.6575  ?       ?      11.954  2.7971 ?              ?         
1 1 1 -26 8   19 o 5.5374  1.9650 0.3363  0.2737  0.3363  0.2737  ?       ?       5.5374  1.9650 ?       ?      ?              ?         
1 1 1 -26 8   20 o 17.747  1.2549 3.3885  0.4454  3.3885  0.4454  ?       ?       17.747  1.2549 ?       ?      ?              ?         
1 1 1 -26 8   21 o 10.693  2.0645 1.4666  0.3703  1.3780  0.4031  1.9460  0.9375  10.809  1.9345 10.577  3.6478 0.2316198      4.129012  
1 1 1 -26 8   22 o 20.149  1.7783 5.0061  0.6183  4.6059  0.7101  6.2598  1.2570  19.854  1.7884 20.444  3.0742 -0.5895405     3.556530  
1 1 1 -26 8   23 o 14.468  2.0879 3.1536  0.4729  3.2013  0.5289  2.9633  1.0561  16.793  1.5749 12.143  3.8674 4.649746       4.175802  
1 1 1 -26 9   1  o 6.4161  1.5441 0.5036  0.2387  0.6277  0.2485  -0.9802 0.8592  7.5073  1.6949 5.3250  2.5814 2.182284       3.088117  
1 1 1 -26 9   2  o 13.743  1.5829 2.9078  0.5497  5.0892  0.6948  -0.7423 0.8988  21.788  1.5944 5.6988  2.7350 16.08942       3.165869  
1 1 1 -26 9   3  o 5.2729  2.4052 0.0000  0.0000  ?       ?       -0.1553 0.5670  ?       ?      5.2729  2.4052 ?              ?         
1 1 1 -26 9   4  o 20.290  1.0845 4.5957  0.4140  5.2245  0.5315  3.6252  0.6602  22.399  1.1864 18.180  1.8158 4.218754       2.168983  
1 1 1 -26 9   5  o 4.7980  2.2893 0.0000  0.0000  ?       ?       -0.5397 0.6067  ?       ?      4.7980  2.2893 ?              ?         
1 1 1 -26 9   6  o 15.882  1.6444 2.6791  0.4982  2.1581  0.6035  3.7935  0.8826  13.775  2.1904 17.989  2.4532 -4.213975      3.288784  
1 1 1 -26 9   7  o 17.795  1.4064 3.9383  0.4157  5.1295  0.5376  2.1657  0.6558  22.185  1.2116 13.404  2.5384 8.780373       2.812713  
1 1 1 -26 9   8  o 3.8075  1.2589 -0.3052 0.2494  -0.0011 0.2750  -1.7170 0.5926  4.1012  1.7871 3.5138  1.7735 0.5874574      2.517715  
1 1 1 -26 9   9  o 16.118  2.0914 0.0000  0.0000  ?       ?       2.9336  0.6742  ?       ?      16.118  2.0914 ?              ?         
1 1 1 -26 9   10 o 18.653  1.1568 3.6133  0.4316  3.6133  0.4316  ?       ?       18.653  1.1568 ?       ?      ?              ?         
1 1 1 -26 9   11 o 5.6390  1.6095 -0.3605 0.2519  -0.6312 0.2773  0.9209  0.6031  2.6932  1.3378 8.5848  2.9279 -5.891576      3.219002  
1 1 1 -26 9   12 o 5.5952  2.5686 0.0000  0.0000  ?       ?       -0.2107 0.6591  ?       ?      5.5952  2.5686 ?              ?         
1 1 1 -26 9   13 o 6.5637  1.5194 0.4937  0.2956  0.8165  0.3340  -0.6707 0.6344  8.3967  2.0122 4.7307  2.2771 3.666001       3.038769  
1 1 1 -26 9   14 o 19.231  1.5277 3.8354  0.5572  6.0549  0.9819  2.7808  0.6768  22.949  2.1392 15.512  2.1815 7.436990       3.055331  
1 1 1 -26 9   15 o 11.149  1.4687 2.0064  0.3305  2.7389  0.3916  0.1924  0.6163  16.157  1.2120 6.1411  2.6757 10.01567       2.937419  
1 1 1 -26 9   16 o 18.139  1.7416 3.7960  0.6124  3.2570  0.7605  4.7899  1.0327  16.607  2.2896 19.671  2.6249 -3.064234      3.483158  
1 1 1 -26 9   18 o 13.040  1.6130 2.2673  0.3421  2.5336  0.4024  1.5728  0.6498  15.424  1.3044 10.656  2.9504 4.767945       3.225904  
1 1 1 -26 9   19 o 2.8798  1.4322 -0.7076 0.3226  -0.7076 0.3226  ?       ?       2.8798  1.4322 ?       ?      ?              ?         
1 1 1 -26 9   20 o 4.9247  1.6100 -0.0534 0.2657  -0.1005 0.2883  0.2124  0.6847  3.7705  1.7186 6.0789  2.7231 -2.308355      3.220099  
1 1 1 -26 9   21 o 13.411  2.0106 2.9033  0.4618  3.1715  0.5224  1.9435  0.9883  16.848  1.5503 9.9750  3.7103 6.872846       4.021154  
1 1 1 -26 9   22 o 14.454  2.0642 3.0093  0.4649  3.0117  0.5196  2.9996  1.0408  16.314  1.5924 12.594  3.8090 3.719875       4.128418  
1 1 1 -26 10  1  o 12.343  1.8981 1.7303  0.2912  1.7013  0.3067  1.9976  0.9302  12.800  1.1979 11.887  3.6022 0.9132299      3.796177  
1 1 1 -26 10  2  o 9.9543  1.7670 1.4608  0.3504  1.6725  0.3839  0.4067  0.8568  12.528  1.5324 7.3810  3.1845 5.146688       3.533996  
1 1 1 -26 10  3  o 15.256  1.3555 2.7936  0.3352  3.0498  0.3953  2.1390  0.6319  17.134  1.1537 13.379  2.4532 3.754998       2.710940  
1 1 1 -26 10  6  o 14.218  1.9299 2.5402  0.5290  3.1997  0.7363  1.8362  0.7606  16.741  2.1990 11.694  3.1722 5.047375       3.859801  
1 1 1 -26 10  7  o 23.500  1.0716 5.7878  0.4752  5.5721  0.5791  6.2323  0.8314  23.077  1.2547 23.924  1.7376 -0.8474712     2.143256  
1 1 1 -26 10  8  o 26.468  1.1186 7.3967  0.5758  6.9946  0.7262  8.0775  0.9449  25.700  1.4128 27.236  1.7346 -1.535912      2.237132  
1 1 1 -26 10  9  o 12.547  1.4270 1.6201  0.2839  1.5091  0.3169  2.0723  0.6394  11.985  1.3221 13.108  2.5293 -1.123213      2.854017  
1 1 1 -26 10  10 o 8.9967  2.9432 0.0000  0.0000  ?       ?       1.0312  0.6095  ?       ?      8.9967  2.9432 ?              ?         
1 1 1 -26 10  11 o 33.354  1.2503 12.007  0.8308  13.540  1.2116  10.648  1.1414  35.438  1.7095 31.269  1.8250 4.169149       2.500618  
1 1 1 -26 10  12 o 5.6953  1.8809 -0.1170 0.3067  -0.1648 0.3230  0.3214  0.9778  3.9396  1.8042 7.4510  3.3008 -3.511449      3.761743  
1 1 1 -26 10  13 o 4.9452  1.9106 0.2114  0.2688  0.2114  0.2688  ?       ?       4.9452  1.9106 ?       ?      ?              ?         
1 1 1 -26 10  14 o 10.778  1.9545 1.4919  0.4893  0.5481  0.6724  2.5541  0.7133  7.1883  2.9404 14.368  2.5757 -7.179666      3.908940  
1 1 1 -26 10  15 o 26.703  1.1693 7.8677  0.6072  8.2232  0.7872  7.3456  0.9541  27.753  1.4183 25.653  1.8595 2.100063       2.338668  
1 1 1 -26 10  16 o 16.712  1.9817 3.5796  0.6218  3.5942  0.7926  3.5563  1.0028  17.414  2.2758 16.010  3.2450 1.403233       3.963476  
1 1 1 -26 10  17 o 5.1477  2.5357 0.0000  0.0000  ?       ?       -1.1376 0.9109  ?       ?      5.1477  2.5357 ?              ?         
1 1 1 -26 10  18 o 3.6196  1.6741 -0.1654 0.2864  -0.1654 0.2864  ?       ?       3.6196  1.6741 ?       ?      ?              ?         
1 1 1 -26 10  19 o 11.622  1.3740 2.2924  0.3910  3.5679  0.4743  -0.4164 0.6911  18.189  1.3037 5.0544  2.4191 13.13445       2.748068  
1 1 1 -26 10  20 o 11.995  1.7782 2.4823  0.4369  3.0319  0.4964  0.5924  0.9205  16.665  1.4894 7.3258  3.2295 9.338970       3.556366  
1 1 1 -26 10  21 o 10.002  1.5638 1.8146  0.4484  2.4962  0.5026  -0.8423 0.9923  14.688  1.7110 5.3160  2.6181 9.372214       3.127650  
1 1 1 -26 10  22 o 7.7969  1.7106 0.9876  0.4030  1.3635  0.4430  -0.8165 0.9706  10.299  2.2143 5.2948  2.6080 5.004295       3.421199  
1 1 1 -26 11  1  o 15.779  1.8613 2.8468  0.4287  2.7834  0.4721  3.1448  1.0238  16.230  1.4545 15.327  3.4267 0.9035606      3.722605  
1 1 1 -26 11  3  f 7.7640  1.3981 0.8436  0.2700  1.1460  0.3040  -0.2849 0.5874  10.394  1.4625 5.1335  2.3832 5.260815       2.796133  
1 1 1 -26 11  4  o 3.4958  1.2078 -0.5699 0.2664  -0.2737 0.2966  -1.8027 0.6052  3.4767  1.6364 3.5150  1.7769 -0.3828025E-01 2.415607  
1 1 1 -26 11  5  o 9.5776  2.9454 1.1973  0.6189  1.1973  0.6189  ?       ?       9.5776  2.9454 ?       ?      ?              ?         
1 1 1 -26 11  6  o 23.246  1.3372 6.1856  0.5455  6.5028  0.6483  5.4168  1.0093  24.887  1.3025 21.604  2.3359 3.282921       2.674452  
1 1 1 -26 11  7  o 32.592  1.2205 11.361  0.7888  13.527  1.2014  9.7191  1.0459  35.318  1.7008 29.867  1.7509 5.450718       2.440997  
1 1 1 -26 11  8  o 16.128  1.5858 3.4995  0.4070  4.7699  0.5216  1.5225  0.6507  21.391  1.2192 10.865  2.9280 10.52637       3.171671  
1 1 1 -26 11  9  o 14.735  1.2617 2.2544  0.3174  2.1579  0.3620  2.5754  0.6600  14.381  1.2585 15.089  2.1872 -0.7077341     2.523417  
1 1 1 -26 11  10 o 32.971  1.2249 11.712  0.7972  11.556  1.0453  11.930  1.2323  32.904  1.5885 33.039  1.8650 -0.1354828     2.449786  
1 1 1 -26 11  11 o 3.9667  1.9834 0.0000  0.0000  ?       ?       -1.6384 0.6762  ?       ?      3.9667  1.9834 ?              ?         
1 1 1 -26 11  12 o 7.7327  1.4466 0.8372  0.3405  1.2650  0.3641  -2.1525 0.9625  10.787  1.6877 4.6785  2.3500 6.108327       2.893267  
1 1 1 -26 11  13 o 6.7734  1.7781 0.5107  0.2818  0.5404  0.3087  0.3622  0.6911  6.7920  2.0784 6.7547  2.8856 0.3739786E-01  3.556197  
1 1 1 -26 11  16 o 9.8606  1.5071 1.6145  0.3157  1.9973  0.3516  0.0190  0.7176  13.722  1.2810 5.9996  2.7284 7.722013       3.014169  
1 1 1 -26 11  17 o 14.587  1.2449 2.2536  0.3632  2.2536  0.3632  ?       ?       14.587  1.2449 ?       ?      ?              ?         
1 1 1 -26 11  18 o 7.0007  2.9355 0.0000  0.0000  ?       ?       0.5541  0.6931  ?       ?      7.0007  2.9355 ?              ?         
1 1 1 -26 11  19 o 6.5221  2.8636 0.0000  0.0000  ?       ?       0.4091  0.7171  ?       ?      6.5221  2.8636 ?              ?         
1 1 1 -26 11  20 o 12.835  1.9064 2.9059  0.5384  3.7112  0.6355  0.8584  1.0133  18.012  1.7641 7.6570  3.3802 10.35518       3.812852  
1 1 1 -26 11  21 o 7.6641  2.2279 0.5063  0.3674  0.3019  0.3898  2.1331  1.0996  5.4939  2.2415 9.8342  3.8509 -4.340239      4.455748  
1 1 1 -26 12  1  f 14.581  1.5634 2.2687  0.4559  2.2687  0.4559  ?       ?       14.581  1.5634 ?       ?      ?              ?         
1 1 1 -26 12  2  o 6.5188  1.9938 0.4792  0.2841  0.4792  0.2841  ?       ?       6.5188  1.9938 ?       ?      ?              ?         
1 1 1 -26 12  4  o 22.473  1.0676 5.1312  0.4518  4.6952  0.5442  6.0981  0.8105  21.190  1.2842 23.756  1.7058 -2.565958      2.135165  
1 1 1 -26 12  5  o 9.3792  2.0477 1.1037  0.5241  1.8976  0.6896  0.0183  0.8063  12.263  2.8611 6.4950  2.9303 5.768311       4.095405  
1 1 1 -26 12  6  o 21.778  1.2627 4.9540  0.5500  4.9540  0.5500  ?       ?       21.778  1.2627 ?       ?      ?              ?         
1 1 1 -26 12  7  o 24.954  1.1240 6.7665  0.5489  7.4305  0.7328  5.9173  0.8286  26.573  1.3788 23.335  1.7755 3.238104       2.247959  
1 1 1 -26 12  8  o 12.075  1.4643 1.2026  0.2893  0.9006  0.3184  2.6298  0.6922  8.9589  1.8401 15.191  2.2783 -6.232522      2.928561  
1 1 1 -26 12  9  o 17.447  1.5037 3.8428  0.4306  5.1608  0.5617  1.9639  0.6707  22.247  1.2625 12.646  2.7295 9.601004       3.007323  
1 1 1 -26 12  10 o 9.0113  1.8875 0.9192  0.3292  0.9192  0.3292  ?       ?       9.0113  1.8875 ?       ?      ?              ?         
1 1 1 -26 12  11 o 6.5162  2.0257 0.2185  0.3376  0.1835  0.3568  0.5167  1.0416  5.2223  2.1401 7.8101  3.4399 -2.587868      4.051316  
1 1 1 -26 12  12 o 7.6307  3.0281 0.0000  0.0000  ?       ?       0.6897  0.6877  ?       ?      7.6307  3.0281 ?              ?         
1 1 1 -26 12  13 o 27.364  1.4453 8.0124  0.7910  8.0124  0.7910  ?       ?       27.364  1.4453 ?       ?      ?              ?         
1 1 1 -26 12  14 o 28.350  1.3730 9.0745  0.7762  8.9957  1.1368  9.1433  1.0623  28.097  2.0229 28.604  1.8569 -0.5065327     2.745985  
1 1 1 -26 12  15 o 6.9605  2.1618 0.2054  0.5677  -0.2435 0.7124  0.9867  0.9399  5.5480  2.5944 8.3729  3.4587 -2.824888      4.323569  
1 1 1 -26 12  16 o 11.059  1.5988 2.0187  0.3544  2.5320  0.4058  0.3671  0.7278  15.414  1.3162 6.7037  2.9141 8.710479       3.197578  
1 1 1 -26 12  17 o 11.521  3.0122 0.0000  0.0000  ?       ?       1.8584  0.7019  ?       ?      11.521  3.0122 ?              ?         
1 1 1 -26 12  18 o 4.7846  1.5507 -0.0316 0.3120  0.1043  0.3507  -0.5476 0.6831  4.7314  2.0392 4.8378  2.3368 -0.1064572     3.101470  
1 1 1 -26 12  19 o 13.272  1.9735 2.5038  0.4275  2.6229  0.4821  2.0662  0.9246  15.437  1.5616 11.107  3.6250 4.329888       3.947084  
1 1 1 -26 12  20 o 6.4172  1.7932 0.5196  0.4059  0.8245  0.4395  -1.2521 1.0593  7.6696  2.4992 5.1648  2.5723 2.504740       3.586430  
1 1 1 -26 12  21 o 15.783  2.0794 4.1753  0.6043  5.2780  0.7544  2.2017  1.0093  21.265  1.7739 10.301  3.7614 10.96362       4.158714  
1 1 1 -26 13  1  o 5.5011  2.6374 0.0000  0.0000  ?       ?       -0.6893 0.8302  ?       ?      5.5011  2.6374 ?              ?         
1 1 1 -26 13  2  o 7.6389  1.7910 0.4949  0.2577  0.3592  0.2829  1.1565  0.6248  5.8092  2.0039 9.4685  2.9690 -3.659278      3.581996  
1 1 1 -26 13  3  o 17.181  1.2752 3.4098  0.3984  3.8799  0.4981  2.5748  0.6638  19.269  1.2924 15.094  2.1988 4.175056       2.550476  
1 1 1 -26 13  4  o 25.207  1.6545 7.2171  0.8290  8.3906  1.2320  6.2461  1.1206  27.160  2.2680 23.253  2.4096 3.906616       3.309040  
1 1 1 -26 13  5  o 16.133  1.4914 2.5816  0.3560  2.4271  0.3861  3.4571  0.9189  15.256  1.2654 17.010  2.7012 -1.753459      2.982857  
1 1 1 -26 13  6  o 18.228  1.1849 3.6579  0.3968  3.8242  0.4837  3.3158  0.6939  19.152  1.2628 17.304  2.0052 1.848188       2.369717  
1 1 1 -26 13  7  o 17.285  1.1900 3.0591  0.3735  2.8527  0.4384  3.6060  0.7136  16.503  1.3282 18.066  1.9749 -1.562786      2.379985  
1 1 1 -26 13  8  o 10.059  1.7211 0.9768  0.2850  0.8079  0.3155  1.7247  0.6641  8.4303  1.9147 11.687  2.8605 -3.256557      3.442127  
1 1 1 -26 13  9  o 10.722  1.6162 1.2368  0.3466  1.2368  0.3466  ?       ?       10.722  1.6162 ?       ?      ?              ?         
1 1 1 -26 13  10 o 5.8176  1.4402 0.2668  0.2940  0.6852  0.3232  -1.7449 0.7085  7.6442  2.0650 3.9909  2.0081 3.653280       2.880382  
1 1 1 -26 13  11 o 9.8414  1.8369 1.3226  0.3548  1.4369  0.3991  0.8925  0.7744  11.425  1.7466 8.2573  3.2320 3.168064       3.673769  
1 1 1 -26 13  12 o 30.327  1.5322 9.9209  0.9293  9.9209  0.9293  ?       ?       30.327  1.5322 ?       ?      ?              ?         
1 1 1 -26 13  13 o 18.843  1.3400 3.7671  0.5050  3.7671  0.5050  ?       ?       18.843  1.3400 ?       ?      ?              ?         
1 1 1 -26 13  14 o 6.0238  2.8686 0.0000  0.0000  ?       ?       -0.4158 0.9439  ?       ?      6.0238  2.8686 ?              ?         
1 1 1 -26 13  15 o 21.743  1.3129 5.0347  0.5709  5.0347  0.5709  ?       ?       21.743  1.3129 ?       ?      ?              ?         
1 1 1 -26 13  16 o 9.7868  2.0062 0.1450  0.2991  -0.1385 0.3107  3.7548  1.1085  3.8580  1.7679 15.716  3.6020 -11.85769      4.012468  
1 1 1 -26 13  17 o 11.883  1.6486 1.5806  0.3918  1.5806  0.3918  ?       ?       11.883  1.6486 ?       ?      ?              ?         
1 1 1 -26 13  18 o 14.190  1.5020 2.2124  0.4263  2.2124  0.4263  ?       ?       14.190  1.5020 ?       ?      ?              ?         
1 1 1 -26 13  19 o 4.1915  2.1386 0.0000  0.0000  ?       ?       -2.6729 0.9746  ?       ?      4.1915  2.1386 ?              ?         
1 1 1 -26 13  20 o 10.246  1.4271 1.8038  0.4688  2.9004  0.5333  -1.9258 0.9835  15.910  1.6759 4.5810  2.3104 11.32917       2.854203  
1 1 1 -26 14  1  o 6.6484  1.7973 0.4807  0.2865  0.5433  0.3044  -0.0036 0.8471  6.8315  2.0588 6.4653  2.9466 0.3661847      3.594601  
1 1 1 -26 14  2  o 16.146  1.6314 3.5019  0.4273  4.8265  0.5540  1.5565  0.6714  21.433  1.2924 10.858  2.9958 10.57529       3.262722  
1 1 1 -26 14  3  o 15.057  1.8938 2.6352  0.5448  3.8137  0.8673  1.8673  0.7001  18.068  2.4000 12.045  2.9300 6.023312       3.787508  
1 1 1 -26 14  4  o 18.929  1.8406 5.0548  0.5349  6.5748  0.6656  2.2832  0.8988  25.017  1.3303 12.841  3.4324 12.17568       3.681189  
1 1 1 -26 14  5  o 14.833  1.3029 2.3063  0.3865  2.3063  0.3865  ?       ?       14.833  1.3029 ?       ?      ?              ?         
1 1 1 -26 14  6  o 15.880  1.2454 2.6344  0.3955  2.6344  0.3955  ?       ?       15.880  1.2454 ?       ?      ?              ?         
1 1 1 -26 14  7  o 14.340  1.2792 2.1560  0.3669  2.1560  0.3669  ?       ?       14.340  1.2792 ?       ?      ?              ?         
1 1 1 -26 14  8  o 18.854  1.3042 3.7413  0.4918  3.7413  0.4918  ?       ?       18.854  1.3042 ?       ?      ?              ?         
1 1 1 -26 14  9  o 19.171  1.2442 3.8594  0.4771  3.8594  0.4771  ?       ?       19.171  1.2442 ?       ?      ?              ?         
1 1 1 -26 14  10 o 15.636  2.1410 3.7807  0.5360  4.2348  0.6092  2.2243  1.1279  19.811  1.5375 11.460  3.9964 8.351393       4.281968  
1 1 1 -26 14  13 o 7.0662  2.0439 0.3599  0.5219  -0.4482 0.7626  1.0722  0.7159  5.4306  2.5824 8.7018  3.1688 -3.271231      4.087812  
1 1 1 -26 14  14 o 23.152  1.2831 6.1743  0.5712  7.4883  0.7812  4.6643  0.8375  26.294  1.4855 20.010  2.0926 6.283875       2.566210  
1 1 1 -26 14  15 o 15.894  2.3609 0.0000  0.0000  ?       ?       3.0673  0.7505  ?       ?      15.894  2.3609 ?              ?         
1 1 1 -26 14  16 o 14.764  1.9807 3.7015  0.4901  4.3300  0.5598  1.6354  1.0149  20.000  1.3994 9.5273  3.7059 10.47302       3.961322  
1 1 1 -26 14  17 f 10.996  1.2345 1.8407  0.4194  3.5364  0.5109  -1.6619 0.7342  17.981  1.4206 4.0116  2.0193 13.96906       2.469001  
1 1 1 -26 14  18 o 15.545  1.8881 2.8366  0.4635  2.5761  0.5174  3.8960  1.0432  15.076  1.7160 16.015  3.3638 -0.9388094     3.776196  
1 1 1 -26 14  19 o 14.868  2.1256 3.2802  0.5139  3.3086  0.5840  3.1828  1.0819  16.917  1.7261 12.818  3.8849 4.099508       4.251102  
1 1 1 -26 14  20 o 12.852  1.8715 3.0532  0.5423  3.9202  0.6426  0.9076  1.0109  18.326  1.7533 7.3785  3.3070 10.94755       3.742984  
1 1 1 -26 15  1  o 4.7716  1.5370 -0.0360 0.2819  0.0848  0.3091  -0.6334 0.6877  4.5887  1.9439 4.9546  2.3814 -0.3659225     3.074058  
1 1 1 -26 15  2  o 12.189  3.0066 1.9831  0.7293  1.9831  0.7293  ?       ?       12.189  3.0066 ?       ?      ?              ?         
1 1 1 -26 15  3  o 11.117  2.4198 1.8266  0.5986  1.9669  0.7751  1.6192  0.9423  11.963  3.1829 10.271  3.6458 1.692692       4.839687  
1 1 1 -26 15  5  o 7.1383  2.0724 0.5975  0.3133  0.5975  0.3133  ?       ?       7.1383  2.0724 ?       ?      ?              ?         
1 1 1 -26 15  6  o 13.170  1.6815 2.2818  0.3535  2.4964  0.4082  1.6386  0.7067  15.369  1.3280 10.971  3.0897 4.398306       3.363025  
1 1 1 -26 15  7  o 21.050  1.2331 5.0632  0.4743  5.4617  0.5831  4.2847  0.8151  22.765  1.2808 19.336  2.1076 3.428432       2.466231  
1 1 1 -26 15  9  o 17.198  1.9640 3.6619  0.5033  3.6418  0.5619  3.7435  1.1319  18.377  1.5289 16.019  3.6182 2.357632       3.927918  
1 1 1 -26 15  11 o 30.893  1.3029 10.269  0.7875  13.782  1.2456  7.9294  1.0163  35.265  1.7660 26.520  1.9161 8.744629       2.605832  
1 1 1 -26 15  12 o 4.5243  2.2282 0.0000  0.0000  ?       ?       -1.1034 0.7208  ?       ?      4.5243  2.2282 ?              ?         
1 1 1 -26 15  13 o 19.273  1.9448 4.8931  0.5297  5.0413  0.5913  4.2905  1.1924  21.705  1.3621 16.841  3.6434 4.864683       3.889650  
1 1 1 -26 15  14 o 18.624  1.4230 3.7385  0.5300  3.7385  0.5300  ?       ?       18.624  1.4230 ?       ?      ?              ?         
1 1 1 -26 15  15 o 8.8890  1.5291 1.2328  0.3532  1.6789  0.4024  -0.2647 0.7372  12.287  1.6374 5.4907  2.5829 6.796573       3.058178  
1 1 1 -26 15  16 o 8.9396  1.3218 1.3587  0.3433  1.9672  0.3801  -1.3346 0.7997  13.401  1.4181 4.4783  2.2310 8.922503       2.643565  
1 1 1 -26 15  17 o 12.644  2.0746 1.8134  0.4037  1.5934  0.4386  3.0311  1.0319  11.773  1.8629 13.515  3.7075 -1.741453      4.149248  
1 1 1 -26 15  18 o 11.337  1.8286 2.4140  0.4486  2.7398  0.4888  0.6745  1.1295  15.562  1.5706 7.1117  3.3027 8.450567       3.657111  
1 1 1 -26 15  19 o 7.0916  2.1958 0.2416  0.3486  0.0522  0.3652  2.1904  1.1715  4.5736  2.0228 9.6097  3.8980 -5.036143      4.391558  
1 1 1 -26 16  2  o 6.2553  2.0385 -0.0677 0.5793  -0.0258 0.7348  -0.1366 0.9415  6.0554  2.7557 6.4552  3.0046 -0.3998480     4.076899  
1 1 1 -26 16  3  o 9.2621  1.6155 1.2499  0.3145  1.4973  0.3564  0.3781  0.6690  11.793  1.5109 6.7308  2.8559 5.062632       3.230988  
1 1 1 -26 16  4  o 8.8920  1.4865 1.2188  0.3084  1.5676  0.3455  -0.1475 0.6839  12.114  1.4263 5.6702  2.6086 6.443625       2.973084  
1 1 1 -26 16  5  o 10.209  3.2772 0.0000  0.0000  ?       ?       1.4949  0.7572  ?       ?      10.209  3.2772 ?              ?         
1 1 1 -26 16  6  o 18.213  2.1766 0.0000  0.0000  ?       ?       3.8438  0.7928  ?       ?      18.213  2.1766 ?              ?         
1 1 1 -26 16  8  o 11.608  1.9143 2.1581  0.4324  2.4631  0.4785  0.8010  1.0093  15.068  1.5878 8.1468  3.4839 6.921427       3.828676  
1 1 1 -26 16  9  o 21.625  1.2140 5.2332  0.4943  5.4485  0.6156  4.8424  0.8294  22.633  1.3599 20.617  2.0114 2.016121       2.427975  
1 1 1 -26 16  10 o 19.022  1.2976 4.1774  0.4369  4.3759  0.5217  3.7114  0.7993  20.328  1.2832 17.717  2.2558 2.610239       2.595232  
1 1 1 -26 16  11 o 8.3221  1.9037 0.8098  0.3101  0.8098  0.3101  ?       ?       8.3221  1.9037 ?       ?      ?              ?         
1 1 1 -26 16  12 o 13.084  2.5806 2.6620  0.6893  2.5228  0.8778  2.8859  1.1134  13.130  3.3350 13.037  3.9389 0.9288216E-01  5.161108  
1 1 1 -26 16  13 o 6.1560  1.5662 0.4197  0.3077  0.7084  0.3345  -1.1675 0.7844  7.6340  2.1180 4.6779  2.3077 2.956141       3.132344  
1 1 1 -26 16  14 o 21.312  1.3210 5.2580  0.5199  5.3588  0.6342  5.0513  0.9078  22.201  1.4284 20.422  2.2226 1.778999       2.641990  
1 1 1 -26 16  15 o 9.0329  2.0101 0.8806  0.3267  0.6694  0.3586  1.9137  0.7930  7.2237  2.2462 10.842  3.3342 -3.618449      4.020253  
1 1 1 -26 16  16 o 15.430  2.2356 3.8461  0.5544  4.1194  0.6202  2.7592  1.2368  19.254  1.6105 11.606  4.1711 7.648620       4.471172  
1 1 1 -26 16  17 o 6.3101  2.0312 -0.1827 0.3677  -0.4570 0.3931  1.7378  1.0399  3.6185  1.7521 9.0016  3.6652 -5.383092      4.062477  
1 1 1 -26 16  18 o 10.711  1.7587 2.1641  0.4353  2.4970  0.4709  0.2081  1.1416  14.844  1.5863 6.5792  3.1394 8.264489       3.517388  
1 1 1 -26 17  1  o 9.9118  2.1925 1.4175  0.6231  2.3663  0.8040  -0.0093 0.9859  13.140  3.1046 6.6830  3.0967 6.457420       4.385011  
1 1 1 -26 17  2  o 13.292  2.7864 0.0000  0.0000  ?       ?       2.2787  0.7170  ?       ?      13.292  2.7864 ?              ?         
1 1 1 -26 17  3  o 13.254  1.6450 2.2961  0.3401  2.4830  0.3900  1.7019  0.6954  15.339  1.2712 11.169  3.0345 4.169895       3.289982  
1 1 1 -26 17  4  o 11.876  1.5804 1.0968  0.3017  0.7404  0.3286  3.0037  0.7601  7.9053  2.0586 15.846  2.3985 -7.941072      3.160767  
1 1 1 -26 17  5  o 5.5301  1.7058 -0.6002 0.2788  -0.8840 0.3027  0.9866  0.7157  2.5586  1.2897 8.5016  3.1584 -5.942997      3.411581  
1 1 1 -26 17  6  o 5.6840  2.0731 0.3403  0.3065  0.3403  0.3065  ?       ?       5.6840  2.0731 ?       ?      ?              ?         
1 1 1 -26 17  7  o 13.148  1.5834 1.8814  0.4164  1.8814  0.4164  ?       ?       13.148  1.5834 ?       ?      ?              ?         
1 1 1 -26 17  8  o 17.806  1.4237 3.4028  0.5070  3.4028  0.5070  ?       ?       17.806  1.4237 ?       ?      ?              ?         
1 1 1 -26 17  10 f 11.998  1.7077 1.3643  0.3265  1.0765  0.3595  2.7202  0.7804  9.5964  1.9411 14.399  2.8102 -4.802354      3.415429  
1 1 1 -26 17  11 o 9.8301  2.2419 1.3173  0.6910  2.7084  0.9149  -0.5307 1.0545  13.544  3.3837 6.1164  2.9420 7.427387       4.483882  
1 1 1 -26 17  12 f 6.8997  1.6138 0.6351  0.3134  0.8849  0.3464  -0.4925 0.7359  8.5809  2.0448 5.2185  2.4973 3.362452       3.227687  
1 1 1 -26 17  13 o 5.0628  2.0624 0.2145  0.3294  0.2145  0.3294  ?       ?       5.0628  2.0624 ?       ?      ?              ?         
1 1 1 -26 17  14 o 16.621  1.6169 3.3473  0.4155  3.3199  0.4697  3.4461  0.8909  17.525  1.3401 15.717  2.9430 1.807986       3.233780  
1 1 1 -26 17  15 o 16.326  2.1251 4.4982  0.6495  5.8597  0.8053  1.9629  1.0988  22.673  1.7758 9.9794  3.8614 12.69378       4.250112  
1 1 1 -26 17  16 o 16.227  1.6559 3.0182  0.5374  3.0182  0.5374  ?       ?       16.227  1.6559 ?       ?      ?              ?         
1 1 1 -26 17  17 o 7.1968  2.1107 0.5813  0.3391  0.5107  0.3547  1.3288  1.1545  6.3230  2.2377 8.0705  3.5795 -1.747455      4.221407  
1 1 1 -26 18  1  o 5.8753  2.6485 0.0000  0.0000  ?       ?       0.0538  0.6573  ?       ?      5.8753  2.6485 ?              ?         
1 1 1 -26 18  2  o 11.678  1.7078 1.8126  0.3497  1.9802  0.4111  1.3743  0.6649  13.504  1.5222 9.8518  3.0577 3.652007       3.415651  
1 1 1 -26 18  3  o 13.687  1.5267 2.0130  0.3465  1.8377  0.3932  2.6224  0.7332  13.020  1.5099 14.354  2.6540 -1.333500      3.053465  
1 1 1 -26 18  4  o 6.7322  1.8469 0.3940  0.2938  0.2791  0.3273  0.8703  0.6664  5.4231  2.1056 8.0413  3.0349 -2.618185      3.693831  
1 1 1 -26 18  5  o 4.3261  1.4159 -0.1785 0.2838  0.0606  0.3118  -1.3298 0.6842  4.4855  1.9280 4.1667  2.0740 0.3188810      2.831731  
1 1 1 -26 18  6  o 7.8729  1.4366 0.8623  0.3782  1.4369  0.4053  -2.9964 1.0504  11.331  1.7886 4.4150  2.2485 6.915885       2.873118  
1 1 1 -26 18  7  o 10.002  1.8196 1.2908  0.3167  1.3030  0.3484  1.2328  0.7599  10.903  1.5978 9.1017  3.2697 1.801560       3.639206  
1 1 1 -26 18  9  o 8.1925  1.8782 0.8786  0.3216  0.9004  0.3557  0.7813  0.7527  8.6536  2.0781 7.7315  3.1293 0.9221444      3.756457  
1 1 1 -26 18  10 o 6.8609  2.1630 -0.1034 0.7234  1.1069  0.9181  -2.0847 1.1747  8.5160  3.4523 5.2058  2.6068 3.310162       4.325934  
1 1 1 -26 18  11 o 13.796  1.7333 3.0795  0.4162  3.9491  0.4983  1.0749  0.7566  19.198  1.2979 8.3934  3.2145 10.80489       3.466585  
1 1 1 -26 18  12 o 5.4214  1.7593 -0.5712 0.3077  -0.8632 0.3340  1.0658  0.7909  2.7508  1.3829 8.0921  3.2356 -5.341303      3.518689  
1 1 1 -26 18  13 o 7.8361  2.3293 0.8650  0.6177  0.8980  0.9197  0.8380  0.8337  7.9102  3.3521 7.7621  3.2350 0.1480865      4.658523  
1 1 1 -26 18  14 o 6.3508  1.7177 0.5033  0.3530  0.7434  0.3743  -1.4280 1.0617  7.5528  2.2844 5.1488  2.5658 2.403994       3.435373  
1 1 1 -26 18  15 o 10.824  2.1002 1.7586  0.4010  1.7209  0.4305  2.0057  1.1013  12.154  1.7710 9.4936  3.8088 2.660641       4.200365  
1 1 1 -26 18  16 o 15.564  1.6350 2.7681  0.5089  2.7681  0.5089  ?       ?       15.564  1.6350 ?       ?      ?              ?         
1 1 1 -26 19  1  o 16.830  1.3192 3.0218  0.4440  3.0218  0.4440  ?       ?       16.830  1.3192 ?       ?      ?              ?         
1 1 1 -26 19  2  o 12.609  3.0099 0.0000  0.0000  ?       ?       2.1916  0.7496  ?       ?      12.609  3.0099 ?              ?         
1 1 1 -26 19  3  o 7.6695  2.0770 0.7094  0.3264  0.7094  0.3264  ?       ?       7.6695  2.0770 ?       ?      ?              ?         
1 1 1 -26 19  4  o 4.3745  1.5081 -0.4110 0.2899  -0.4498 0.3185  -0.2233 0.7008  3.2424  1.5718 5.5066  2.5743 -2.264203      3.016182  
1 1 1 -26 19  5  o 13.718  1.9436 1.8864  0.3751  1.6579  0.4015  3.4498  1.0504  12.263  1.6372 15.173  3.5257 -2.909650      3.887275  
1 1 1 -26 19  7  o 6.2876  2.8419 0.0000  0.0000  ?       ?       0.1367  0.7619  ?       ?      6.2876  2.8419 ?              ?         
1 1 1 -26 19  9  o 8.6163  2.0542 1.0517  0.3597  1.0726  0.3768  0.8374  1.2061  9.4027  2.0602 7.8299  3.5545 1.572844       4.108351  
1 1 1 -26 19  10 o 20.964  1.3433 4.7753  0.5632  4.7753  0.5632  ?       ?       20.964  1.3433 ?       ?      ?              ?         
1 1 1 -26 19  11 o 6.8718  1.9666 0.3044  0.3225  0.1160  0.3515  1.3059  0.8106  4.8071  2.0559 8.9365  3.3530 -4.129381      3.933111  
1 1 1 -26 19  12 o 11.271  1.8548 1.7338  0.3505  1.7711  0.3896  1.5757  0.8022  12.681  1.5361 9.8599  3.3767 2.821333       3.709684  
1 1 1 -26 19  13 o 6.1924  2.9778 0.0000  0.0000  ?       ?       -0.0745 1.0787  ?       ?      6.1924  2.9778 ?              ?         
1 1 1 -26 19  14 o 10.049  2.1429 1.6023  0.4203  1.5853  0.4502  1.7176  1.1739  11.321  2.0648 8.7778  3.7556 2.543312       4.285803  
1 1 1 -26 19  15 o 7.5075  1.7486 0.9313  0.3757  1.1400  0.3923  -1.3917 1.3086  9.4605  2.1252 5.5546  2.7773 3.905944       3.497110  
1 1 1 -26 20  1  o 11.615  1.5769 2.3733  0.3735  3.0176  0.4269  0.2726  0.7709  16.793  1.2712 6.4362  2.8862 10.35660       3.153703  
1 1 1 -26 20  3  o 5.9774  2.8810 0.0000  0.0000  ?       ?       -0.5078 1.0238  ?       ?      5.9774  2.8810 ?              ?         
1 1 1 -26 20  4  o 10.911  1.7329 1.3393  0.3781  1.3393  0.3781  ?       ?       10.911  1.7329 ?       ?      ?              ?         
1 1 1 -26 20  5  o 6.5454  2.1415 0.5214  0.3227  0.5214  0.3227  ?       ?       6.5454  2.1415 ?       ?      ?              ?         
1 1 1 -26 20  6  o 4.4000  2.1864 0.0000  0.0000  ?       ?       -1.2303 0.7442  ?       ?      4.4000  2.1864 ?              ?         
1 1 1 -26 20  7  o 13.845  2.4104 3.1327  0.6707  2.7108  1.0408  3.4324  0.8772  12.068  3.8389 15.621  2.9160 -3.553480      4.820793  
1 1 1 -26 20  8  o 7.7311  3.4658 0.0000  0.0000  ?       ?       0.9310  1.1109  ?       ?      7.7311  3.4658 ?              ?         
1 1 1 -26 20  9  o 8.4371  1.5613 1.1191  0.3311  1.4033  0.3624  -0.3162 0.8144  11.240  1.6123 5.6340  2.6742 5.606093       3.122629  
1 1 1 -26 20  10 o 14.963  1.4519 2.4406  0.4345  2.4406  0.4345  ?       ?       14.963  1.4519 ?       ?      ?              ?         
1 1 1 -26 20  11 o 11.667  1.8358 2.2729  0.3824  2.4977  0.4229  1.2644  0.8958  15.050  1.4048 8.2842  3.3921 6.766265       3.671524  
1 1 1 -26 20  12 o 16.302  1.6008 3.0150  0.5219  3.0150  0.5219  ?       ?       16.302  1.6008 ?       ?      ?              ?         
1 1 1 -26 20  13 o 10.851  3.9928 0.0000  0.0000  ?       ?       2.6342  1.1392  ?       ?      10.851  3.9928 ?              ?         
1 1 1 -26 21  1  o 5.6296  2.6342 0.0000  0.0000  ?       ?       -0.1497 0.7359  ?       ?      5.6296  2.6342 ?              ?         
1 1 1 -26 21  2  o 11.023  1.9487 1.9533  0.3953  2.0751  0.4261  1.1997  1.0601  13.685  1.5567 8.3616  3.5730 5.323444       3.897378  
1 1 1 -26 21  3  o 10.170  1.9183 1.1624  0.3174  1.0072  0.3466  1.9671  0.7894  9.1609  1.9501 11.179  3.3042 -2.017756      3.836700  
1 1 1 -26 21  4  o 8.5254  2.0189 0.8843  0.3394  0.8843  0.3394  ?       ?       8.5254  2.0189 ?       ?      ?              ?         
1 1 1 -26 21  5  o 6.9943  1.5331 0.6781  0.3253  1.0231  0.3547  -1.1460 0.8157  9.2429  1.9765 4.7457  2.3441 4.497254       3.066181  
1 1 1 -26 21  6  o 16.666  2.4997 4.0072  0.7834  3.2925  0.9730  5.3240  1.3207  14.907  3.3459 18.424  3.7146 -3.516195      4.999308  
1 1 1 -26 21  7  o 7.8886  1.9950 0.7648  0.3281  0.7204  0.3555  1.0203  0.8523  7.5927  2.2087 8.1845  3.3229 -0.5917501     3.989960  
1 1 1 -26 21  8  o 7.0573  3.0240 0.0000  0.0000  ?       ?       0.6385  0.7630  ?       ?      7.0573  3.0240 ?              ?         
1 1 1 -26 21  9  o 19.422  1.3990 4.1665  0.5434  4.1665  0.5434  ?       ?       19.422  1.3990 ?       ?      ?              ?         
1 1 1 -26 21  10 o 18.003  1.3724 3.5606  0.4941  3.5606  0.4941  ?       ?       18.003  1.3724 ?       ?      ?              ?         
1 1 1 -26 21  11 o 5.3447  2.6854 0.0000  0.0000  ?       ?       -1.6717 1.2578  ?       ?      5.3447  2.6854 ?              ?         
1 1 1 -26 22  1  o 8.7424  2.4051 -0.0279 0.3549  -0.3305 0.3667  4.4381  1.4086  3.6935  1.7664 13.791  4.4741 -10.09783      4.810176  
1 1 1 -26 22  2  o 5.6334  1.8047 -0.0261 0.3131  -0.1868 0.3405  0.8519  0.7960  3.8403  1.7950 7.4264  3.1314 -3.586115      3.609383  
1 1 1 -26 22  3  o 5.7783  2.1675 0.3909  0.3387  0.3909  0.3387  ?       ?       5.7783  2.1675 ?       ?      ?              ?         
1 1 1 -26 22  4  o 5.6023  2.6873 -0.2827 0.8649  -0.2827 0.8649  ?       ?       5.6023  2.6873 ?       ?      ?              ?         
1 1 1 -26 22  5  o 9.5889  1.9721 1.4709  0.3751  1.5022  0.3948  1.1811  1.2005  11.378  1.7349 7.7994  3.5421 3.579063       3.944139  
1 1 1 -26 22  7  o 13.217  1.6014 1.9818  0.4233  1.9818  0.4233  ?       ?       13.217  1.6014 ?       ?      ?              ?         
1 1 1 -26 22  8  o 8.1979  1.7422 1.0694  0.3414  1.2264  0.3746  0.2999  0.8292  10.051  1.9324 6.3449  2.8994 3.706117       3.484334  
1 1 1 -26 22  9  o 16.434  1.4528 2.6012  0.3862  2.1560  0.4236  4.7930  0.9399  13.847  1.5294 19.021  2.4706 -5.174243      2.905663  
1 1 1 -26 23  1  o 5.6924  2.8155 0.0000  0.0000  ?       ?       -0.9036 1.1868  ?       ?      5.6924  2.8155 ?              ?         
1 1 1 -26 23  2  o 7.0543  1.8976 0.1196  0.3202  -0.2193 0.3505  1.8301  0.7873  3.8190  1.7926 10.290  3.3451 -6.470589      3.795150  
1 1 1 -26 23  3  o 11.284  2.7245 2.4699  0.7249  1.9556  0.9197  3.3135  1.1779  10.057  3.5987 12.510  4.0916 -2.452784      5.449019  
1 1 1 -26 23  4  o 6.7903  1.6530 0.6648  0.3357  0.9202  0.3685  -0.5833 0.8146  8.4520  2.1692 5.1287  2.4948 3.323238       3.305938  
1 1 1 -26 23  5  o 12.131  1.7977 1.3706  0.3332  1.0200  0.3608  3.4036  0.8689  9.0242  2.0458 15.237  2.9567 -6.212873      3.595419  
1 1 1 -26 23  6  o 5.1086  2.4858 0.0000  0.0000  ?       ?       -0.5659 0.8099  ?       ?      5.1086  2.4858 ?              ?         
1 1 1 -25 -10 8  o 5.1030  1.1732 0.2862  0.1397  0.1904  0.1853  0.4123  0.2127  4.3366  1.6079 5.8694  1.7088 -1.532854      2.346350  
1 1 1 -25 -10 10 o 4.7853  1.2156 0.2462  0.1485  0.2041  0.2029  0.2948  0.2180  4.4885  1.6790 5.0821  1.7585 -0.5936170     2.431285  
1 1 1 -25 -10 11 o 2.9571  0.9861 -0.1714 0.1484  -0.1270 0.1883  -0.2443 0.2413  2.8919  1.3451 3.0223  1.4424 -0.1304355     1.972264  
1 1 1 -25 -10 13 o 7.1427  1.4715 0.5849  0.2030  0.5849  0.2030  ?       ?       7.1427  1.4715 ?       ?      ?              ?         
1 1 1 -25 -10 14 o 8.0496  2.3408 0.6775  0.6165  2.5640  1.0988  -0.1890 0.7447  10.727  3.9240 5.3724  2.5534 5.354386       4.681619  
1 1 1 -25 -9  4  o 11.947  1.0075 1.5057  0.2407  1.5057  0.2407  ?       ?       11.947  1.0075 ?       ?      ?              ?         
1 1 1 -25 -9  5  o 16.255  0.8154 2.6229  0.2551  3.6993  0.4386  2.0729  0.3136  18.567  1.1812 13.943  1.1244 4.623778       1.630826  
1 1 1 -25 -9  8  o 4.0053  1.1071 0.0790  0.1460  0.2783  0.2027  -0.1355 0.2104  4.9543  1.6975 3.0562  1.4216 1.898185       2.214177  
1 1 1 -25 -9  9  o 4.3479  1.2146 0.1665  0.1549  0.1660  0.2049  0.1672  0.2367  4.2743  1.6647 4.4216  1.7692 -0.1473160     2.429239  
1 1 1 -25 -9  10 o 10.363  1.1662 1.1508  0.2417  1.1508  0.2417  ?       ?       10.363  1.1662 ?       ?      ?              ?         
1 1 1 -25 -9  11 o 9.3122  0.9901 0.9792  0.1727  1.2845  0.2466  0.6851  0.2421  10.975  1.1235 7.6497  1.6305 3.325132       1.980121  
1 1 1 -25 -9  12 o 10.095  0.8844 1.0957  0.1770  0.9169  0.2407  1.3064  0.2612  9.1642  1.3135 11.026  1.1847 -1.861345      1.768794  
1 1 1 -25 -9  13 o 9.5223  1.3509 0.0000  0.0000  ?       ?       0.9955  0.2573  ?       ?      9.5223  1.3509 ?              ?         
1 1 1 -25 -9  14 o 9.4921  1.4379 0.9999  0.2730  0.9999  0.2730  ?       ?       9.4921  1.4379 ?       ?      ?              ?         
1 1 1 -25 -9  15 o 5.9820  1.9988 -0.0277 0.6052  0.2224  1.0230  -0.1623 0.7506  6.4886  3.0496 5.4754  2.5847 1.013250       3.997530  
1 1 1 -25 -9  16 o 8.1804  2.4089 1.0400  0.6398  2.0775  1.0763  0.4729  0.7957  9.7650  3.8126 6.5958  2.9456 3.169197       4.817873  
1 1 1 -25 -9  17 o 7.4953  2.3199 -0.1523 0.6418  2.8125  1.2424  -1.2312 0.7495  10.676  4.1111 4.3148  2.1510 6.361111       4.639780  
1 1 1 -25 -8  3  o 14.126  1.1007 0.0000  0.0000  ?       ?       2.1215  0.3110  ?       ?      14.126  1.1007 ?              ?         
1 1 1 -25 -8  4  o 13.722  1.7173 2.7646  0.3575  3.0300  0.4080  1.8879  0.7415  16.754  1.2177 10.689  3.2115 6.064504       3.434619  
1 1 1 -25 -8  5  o 8.8479  2.2265 0.5127  0.6052  2.9988  1.0408  -0.7572 0.7439  12.903  3.7876 4.7926  2.3417 8.110569       4.452999  
1 1 1 -25 -8  6  o 4.7382  1.1770 0.2106  0.1468  0.0725  0.2013  0.3674  0.2145  3.8288  1.5923 5.6475  1.7336 -1.818730      2.353917  
1 1 1 -25 -8  7  o 13.456  1.0668 1.8960  0.2871  1.8960  0.2871  ?       ?       13.456  1.0668 ?       ?      ?              ?         
1 1 1 -25 -8  8  o 7.6462  1.0726 0.6506  0.1653  1.1147  0.2475  0.2770  0.2221  10.240  1.2086 5.0527  1.7723 5.186844       2.145149  
1 1 1 -25 -8  9  o 2.8967  1.3828 0.0000  0.0000  ?       ?       -0.2421 0.2221  ?       ?      2.8967  1.3828 ?              ?         
1 1 1 -25 -8  10 o 3.9722  1.7005 0.0511  0.2409  0.0511  0.2409  ?       ?       3.9722  1.7005 ?       ?      ?              ?         
1 1 1 -25 -8  11 o 2.3749  1.1950 0.0000  0.0000  ?       ?       -0.7007 0.2534  ?       ?      2.3749  1.1950 ?              ?         
1 1 1 -25 -8  12 o 5.0474  1.8694 0.0000  0.0000  ?       ?       0.2650  0.2504  ?       ?      5.0474  1.8694 ?              ?         
1 1 1 -25 -8  13 o 9.1241  1.0596 0.9361  0.1823  1.2402  0.2607  0.6451  0.2550  10.808  1.2059 7.4406  1.7426 3.367069       2.119133  
1 1 1 -25 -8  14 o 13.989  0.8601 2.0682  0.2402  1.9182  0.3284  2.2406  0.3521  13.442  1.2215 14.535  1.2112 -1.092766      1.720181  
1 1 1 -25 -8  15 o 3.4182  1.6014 0.0000  0.0000  ?       ?       -0.2000 0.2748  ?       ?      3.4182  1.6014 ?              ?         
1 1 1 -25 -8  16 o 6.8009  1.9149 0.5691  0.2715  0.5691  0.2715  ?       ?       6.8009  1.9149 ?       ?      ?              ?         
1 1 1 -25 -8  17 o 5.3685  1.8445 -0.6563 0.6585  -1.9008 1.1158  0.0087  0.8157  4.9047  2.4731 5.8324  2.7372 -0.9277148     3.688955  
1 1 1 -25 -8  18 o 11.652  2.2749 2.5632  0.7191  0.8431  1.1263  3.7467  0.9343  7.3985  3.3802 15.905  3.0456 -8.506739      4.549831  
1 1 1 -25 -8  19 o 4.8083  2.4309 -2.1953 1.1432  -2.1953 1.1432  ?       ?       4.8083  2.4309 ?       ?      ?              ?         
1 1 1 -25 -7  1  o 9.0749  1.3389 0.0000  0.0000  ?       ?       0.9015  0.2430  ?       ?      9.0749  1.3389 ?              ?         
1 1 1 -25 -7  2  o 7.4744  0.9001 0.3704  0.1491  -0.0693 0.1749  1.5368  0.2849  2.9747  1.3512 11.974  1.1895 -8.999496      1.800179  
1 1 1 -25 -7  3  o 3.3245  1.4713 -0.0292 0.1936  -0.0292 0.1936  ?       ?       3.3245  1.4713 ?       ?      ?              ?         
1 1 1 -25 -7  4  o 13.273  1.6509 2.3762  0.3099  2.4960  0.3435  1.8516  0.7188  15.382  1.1166 11.164  3.1072 4.218159       3.301736  
1 1 1 -25 -7  5  o 5.7152  1.2323 0.3850  0.1536  0.4033  0.2071  0.3626  0.2290  5.8633  1.6795 5.5672  1.8036 0.2960811      2.464511  
1 1 1 -25 -7  7  o 15.819  2.2059 3.2942  0.6685  4.9553  1.1295  2.3986  0.8294  18.969  2.9772 12.670  3.2559 6.298976       4.411861  
1 1 1 -25 -7  8  o 3.6970  1.1277 -0.0413 0.1643  -0.2573 0.2393  0.1514  0.2261  3.0179  1.4394 4.3761  1.7363 -1.358238      2.255358  
1 1 1 -25 -7  9  o 7.6843  1.7478 0.0000  0.0000  ?       ?       0.6833  0.2626  ?       ?      7.6843  1.7478 ?              ?         
1 1 1 -25 -7  10 o 13.974  0.8800 2.0702  0.2441  1.7570  0.3377  2.4130  0.3533  12.820  1.3170 15.129  1.1675 -2.308918      1.759990  
1 1 1 -25 -7  11 o 6.7796  1.2705 0.5339  0.1765  0.4411  0.2433  0.6369  0.2563  6.1505  1.8380 7.4087  1.7546 -1.258174      2.541042  
1 1 1 -25 -7  12 o 8.6143  1.1856 0.8117  0.1931  0.6754  0.2442  1.0391  0.3154  7.6916  1.6365 9.5370  1.7159 -1.845353      2.371169  
1 1 1 -25 -7  15 o 7.8116  2.0515 0.7594  0.3246  0.7594  0.3246  ?       ?       7.8116  2.0515 ?       ?      ?              ?         
1 1 1 -25 -7  16 o 6.3135  2.1374 0.4833  0.3214  0.4833  0.3214  ?       ?       6.3135  2.1374 ?       ?      ?              ?         
1 1 1 -25 -7  17 o 8.2899  2.0831 0.0000  0.0000  ?       ?       0.8379  0.3452  ?       ?      8.2899  2.0831 ?              ?         
1 1 1 -25 -7  18 o 6.4321  2.1190 0.2134  0.6531  0.1235  1.1021  0.2620  0.8108  6.5503  3.1099 6.3140  2.8791 0.2362642      4.237988  
1 1 1 -25 -7  19 o 4.7796  2.4186 -2.3147 1.1529  -2.3147 1.1529  ?       ?       4.7796  2.4186 ?       ?      ?              ?         
1 1 1 -25 -7  20 o 11.519  2.7219 2.6116  0.7216  3.0238  1.2086  2.3832  0.8996  11.515  4.1247 11.522  3.5526 -0.7099152E-02 5.443743  
1 1 1 -25 -6  2  o 5.7120  1.7708 0.0000  0.0000  ?       ?       0.3832  0.2231  ?       ?      5.7120  1.7708 ?              ?         
1 1 1 -25 -6  3  o 13.306  1.1677 0.0000  0.0000  ?       ?       1.8796  0.3107  ?       ?      13.306  1.1677 ?              ?         
1 1 1 -25 -6  4  o 8.6223  1.0208 0.8396  0.1661  1.0013  0.2250  0.6459  0.2463  9.7477  1.1544 7.4969  1.6840 2.250835       2.041696  
1 1 1 -25 -6  5  f 6.1697  1.7063 0.4380  0.2175  0.4380  0.2175  ?       ?       6.1697  1.7063 ?       ?      ?              ?         
1 1 1 -25 -6  6  o 2.9897  1.4264 -0.2591 0.2354  -0.2591 0.2354  ?       ?       2.9897  1.4264 ?       ?      ?              ?         
1 1 1 -25 -6  7  o 5.0508  1.8247 0.0000  0.0000  ?       ?       0.2629  0.2370  ?       ?      5.0508  1.8247 ?              ?         
1 1 1 -25 -6  8  o 14.718  2.1485 2.8853  0.5997  3.3433  0.9657  2.5978  0.7652  15.391  3.2393 14.045  2.8233 1.346460       4.297002  
1 1 1 -25 -6  9  o 13.886  2.3974 2.9028  0.6681  2.4518  1.0125  3.2505  0.8891  12.205  3.7703 15.567  2.9624 -3.362124      4.794875  
1 1 1 -25 -6  10 o 7.9117  1.2610 0.7163  0.1951  0.8584  0.2880  0.5958  0.2652  8.6818  1.7199 7.1416  1.8446 1.540117       2.522005  
1 1 1 -25 -6  11 f 4.7815  1.8928 0.0000  0.0000  ?       ?       0.1891  0.2681  ?       ?      4.7815  1.8928 ?              ?         
1 1 1 -25 -6  12 o 3.9335  1.7432 0.0000  0.0000  ?       ?       -0.0297 0.2730  ?       ?      3.9335  1.7432 ?              ?         
1 1 1 -25 -6  13 o 9.1982  1.9220 0.9899  0.3421  0.9899  0.3421  ?       ?       9.1982  1.9220 ?       ?      ?              ?         
1 1 1 -25 -6  14 o 7.8003  1.4360 0.7240  0.2247  0.6826  0.2980  0.7785  0.3419  7.5844  1.9533 8.0161  2.1055 -0.4316840     2.872000  
1 1 1 -25 -6  15 o 15.322  0.9532 2.5028  0.2912  2.2565  0.3978  2.7869  0.4274  14.495  1.3723 16.148  1.3233 -1.652787      1.906361  
1 1 1 -25 -6  16 o 4.7942  1.9966 0.1492  0.3172  0.1492  0.3172  ?       ?       4.7942  1.9966 ?       ?      ?              ?         
1 1 1 -25 -6  17 o 5.1954  2.0438 0.2664  0.3108  0.2664  0.3108  ?       ?       5.1954  2.0438 ?       ?      ?              ?         
1 1 1 -25 -6  18 o 13.339  1.5709 0.0000  0.0000  ?       ?       1.9725  0.4191  ?       ?      13.339  1.5709 ?              ?         
1 1 1 -25 -6  20 o 9.8569  2.3311 0.3996  0.6971  4.5833  1.2747  -1.3852 0.8326  15.248  4.0932 4.4656  2.2319 10.78264       4.662142  
1 1 1 -25 -6  21 o 8.5177  2.4872 0.5702  0.7053  3.3595  1.3054  -0.5799 0.8382  11.829  4.2818 5.2063  2.5320 6.622869       4.974383  
1 1 1 -25 -5  1  o 10.411  1.1574 1.1481  0.2410  1.1481  0.2410  ?       ?       10.411  1.1574 ?       ?      ?              ?         
1 1 1 -25 -5  2  o 12.356  0.8229 1.6181  0.2018  1.7804  0.2803  1.4433  0.2908  13.050  1.0741 11.662  1.2469 1.387819       1.645772  
1 1 1 -25 -5  4  o 7.4807  1.5982 0.6325  0.2321  0.6325  0.2321  ?       ?       7.4807  1.5982 ?       ?      ?              ?         
1 1 1 -25 -5  5  o 12.187  1.1655 0.0000  0.0000  ?       ?       1.5603  0.2841  ?       ?      12.187  1.1655 ?              ?         
1 1 1 -25 -5  6  o 12.016  1.2677 1.5285  0.3047  1.5285  0.3047  ?       ?       12.016  1.2677 ?       ?      ?              ?         
1 1 1 -25 -5  7  o 2.8755  0.9855 -0.4044 0.1770  -0.5529 0.2430  -0.2367 0.2583  2.5119  1.2484 3.2391  1.5252 -0.7272203     1.970971  
1 1 1 -25 -5  8  o 4.9651  1.1387 -0.0501 0.1961  -0.7118 0.2750  0.6346  0.2797  2.5494  1.2747 7.3808  1.8872 -4.831339      2.277377  
1 1 1 -25 -5  9  o 6.8371  1.1448 0.3906  0.2072  1.0974  0.3168  -0.1383 0.2740  10.049  1.5762 3.6249  1.6608 6.424397       2.289629  
1 1 1 -25 -5  10 o 10.924  2.5132 1.8769  0.6416  1.6273  1.0246  2.0379  0.8229  9.9773  3.7640 11.870  3.3313 -1.892980      5.026460  
1 1 1 -25 -5  11 o 9.2287  1.7757 0.0000  0.0000  ?       ?       0.9682  0.3161  ?       ?      9.2287  1.7757 ?              ?         
1 1 1 -25 -5  12 o 4.3885  1.2403 -0.0380 0.2063  0.3636  0.2766  -0.5409 0.3096  5.7342  1.9811 3.0429  1.4928 2.691300       2.480573  
1 1 1 -25 -5  13 o 10.097  1.5947 1.1139  0.3220  1.1139  0.3220  ?       ?       10.097  1.5947 ?       ?      ?              ?         
1 1 1 -25 -5  14 o 15.351  1.3358 2.5130  0.4101  2.5130  0.4101  ?       ?       15.351  1.3358 ?       ?      ?              ?         
1 1 1 -25 -5  15 o 6.2037  2.2720 0.0000  0.0000  ?       ?       0.4336  0.3685  ?       ?      6.2037  2.2720 ?              ?         
1 1 1 -25 -5  16 o 5.7169  2.8159 -1.1948 1.1335  -1.1948 1.1335  ?       ?       5.7169  2.8159 ?       ?      ?              ?         
1 1 1 -25 -5  17 o 5.0170  1.4785 0.1497  0.2530  0.2813  0.3414  -0.0107 0.3767  5.4473  2.1423 4.5866  2.0382 0.8606796      2.956994  
1 1 1 -25 -5  18 f 6.1681  2.8109 0.0000  0.0000  ?       ?       0.1329  0.7704  ?       ?      6.1681  2.8109 ?              ?         
1 1 1 -25 -5  19 o 4.9196  1.5142 0.1012  0.2737  0.0607  0.3539  0.1614  0.4315  4.6113  2.0182 5.2278  2.2578 -0.6165538     3.028345  
1 1 1 -25 -5  20 o 9.8326  2.5200 1.1886  0.6729  3.2086  1.1908  0.2408  0.8157  13.161  4.0935 6.5043  2.9402 6.656621       5.039968  
1 1 1 -25 -5  21 o 10.410  2.3205 2.1568  0.7160  0.5476  1.1884  3.0739  0.8971  6.9700  3.2790 13.851  3.2843 -6.880504      4.640942  
1 1 1 -25 -5  22 o 6.0211  2.0520 -0.2527 0.6704  0.4378  1.1892  -0.5744 0.8116  6.9057  3.2579 5.1364  2.4959 1.769261       4.104084  
1 1 1 -25 -4  1  o 17.376  1.1343 0.0000  0.0000  ?       ?       3.1676  0.3942  ?       ?      17.376  1.1343 ?              ?         
1 1 1 -25 -4  2  o 13.264  0.8226 1.8050  0.2149  2.1065  0.3423  1.6090  0.2760  14.129  1.2114 12.399  1.1131 1.730037       1.645153  
1 1 1 -25 -4  3  f 14.589  0.8876 2.2495  0.2584  2.2300  0.3532  2.2719  0.3790  14.547  1.2140 14.632  1.2952 -0.8468533E-01 1.775240  
1 1 1 -25 -4  4  o 8.8097  1.4571 0.0000  0.0000  ?       ?       0.8338  0.2567  ?       ?      8.8097  1.4571 ?              ?         
1 1 1 -25 -4  5  o 5.6809  1.8767 0.0000  0.0000  ?       ?       0.3583  0.2478  ?       ?      5.6809  1.8767 ?              ?         
1 1 1 -25 -4  6  o 5.3408  1.9048 0.2969  0.2575  0.2969  0.2575  ?       ?       5.3408  1.9048 ?       ?      ?              ?         
1 1 1 -25 -4  7  o 13.926  0.8755 2.0106  0.2421  2.3255  0.3685  1.7712  0.3212  14.872  1.2388 12.980  1.2374 1.892285       1.750968  
1 1 1 -25 -4  8  o 15.577  1.2772 0.0000  0.0000  ?       ?       2.5591  0.3979  ?       ?      15.577  1.2772 ?              ?         
1 1 1 -25 -4  9  o 9.6258  1.2224 0.9902  0.2235  0.5794  0.2896  1.5948  0.3514  7.0398  1.9766 12.212  1.4388 -5.172032      2.444801  
1 1 1 -25 -4  10 o 14.556  0.9626 2.2027  0.2741  1.6501  0.3629  2.9366  0.4183  12.409  1.4624 16.703  1.2521 -4.294580      1.925249  
1 1 1 -25 -4  11 o 10.759  1.9661 1.3027  0.6893  -1.5676 1.0633  3.3828  0.9052  5.3493  2.6505 16.169  2.9047 -10.82003      3.932256  
1 1 1 -25 -4  13 o 5.8155  2.2089 0.0000  0.0000  ?       ?       0.3401  0.3549  ?       ?      5.8155  2.2089 ?              ?         
1 1 1 -25 -4  14 o 14.453  1.4076 2.2310  0.4069  2.2310  0.4069  ?       ?       14.453  1.4076 ?       ?      ?              ?         
1 1 1 -25 -4  16 o 4.0472  1.3401 -0.4667 0.2831  -0.9020 0.3816  0.0656  0.4220  3.0502  1.5225 5.0443  2.2059 -1.994189      2.680291  
1 1 1 -25 -4  17 f 5.8053  2.3188 0.0000  0.0000  ?       ?       0.3192  0.4057  ?       ?      5.8053  2.3188 ?              ?         
1 1 1 -25 -4  18 o 4.3598  2.1937 0.0000  0.0000  ?       ?       -1.8572 0.8455  ?       ?      4.3598  2.1937 ?              ?         
1 1 1 -25 -4  20 o 3.5896  1.7134 -0.3187 0.3408  -0.3187 0.3408  ?       ?       3.5896  1.7134 ?       ?      ?              ?         
1 1 1 -25 -4  21 o 7.6950  2.3741 0.7952  0.6743  0.7729  1.1537  0.8068  0.8310  7.7357  3.4968 7.6542  3.2121 0.8151340E-01  4.748152  
1 1 1 -25 -4  22 o 10.773  2.6763 2.3982  0.7134  2.5962  1.2723  2.3074  0.8616  10.108  4.0779 11.438  3.4670 -1.329897      5.352513  
1 1 1 -25 -4  23 o 6.3887  2.1745 -0.7584 0.7155  1.7152  1.2925  -1.8516 0.8592  8.5274  3.7841 4.2500  2.1435 4.277378       4.349057  
1 1 1 -25 -3  1  o 7.0502  1.6222 0.0000  0.0000  ?       ?       0.5629  0.2241  ?       ?      7.0502  1.6222 ?              ?         
1 1 1 -25 -3  2  o 20.230  0.8898 4.2869  0.3581  4.6012  0.5411  4.0420  0.4777  20.852  1.2974 19.608  1.2181 1.244041       1.779644  
1 1 1 -25 -3  3  o 13.517  0.8613 1.7310  0.2188  1.4035  0.2604  2.5172  0.4034  11.604  1.1219 15.430  1.3072 -3.825275      1.722650  
1 1 1 -25 -3  4  o 7.2661  1.3141 0.6138  0.1917  0.6524  0.2571  0.5655  0.2877  7.5753  1.7338 6.9570  1.9753 0.6183286      2.628278  
1 1 1 -25 -3  5  o 3.1925  1.5291 0.0000  0.0000  ?       ?       -0.3289 0.2773  ?       ?      3.1925  1.5291 ?              ?         
1 1 1 -25 -3  6  o 10.989  1.0253 1.2808  0.2242  1.4679  0.3305  1.1212  0.3053  11.748  1.4066 10.230  1.4921 1.518921       2.050573  
1 1 1 -25 -3  7  o 16.732  0.9139 2.8608  0.3005  2.2529  0.3921  3.7261  0.4679  14.606  1.3424 18.857  1.2405 -4.251278      1.827838  
1 1 1 -25 -3  8  o 16.591  1.3232 0.0000  0.0000  ?       ?       2.8992  0.4390  ?       ?      16.591  1.3232 ?              ?         
1 1 1 -25 -3  9  o 14.450  1.3926 0.0000  0.0000  ?       ?       2.2103  0.4025  ?       ?      14.450  1.3926 ?              ?         
1 1 1 -25 -3  11 o 10.799  1.7722 0.0000  0.0000  ?       ?       1.2802  0.3828  ?       ?      10.799  1.7722 ?              ?         
1 1 1 -25 -3  12 o 14.962  2.1651 3.2661  0.7533  0.8237  1.0843  5.5442  1.0472  8.3290  3.5878 21.595  2.4247 -13.26590      4.330289  
1 1 1 -25 -3  13 o 6.5081  1.5450 0.4814  0.2542  0.6820  0.3395  0.2254  0.3836  7.5635  2.1451 5.4526  2.2242 2.110896       3.090055  
1 1 1 -25 -3  14 o 12.189  1.1566 1.6488  0.2752  1.8861  0.3732  1.3660  0.4074  13.302  1.4027 11.076  1.8393 2.225600       2.313114  
1 1 1 -25 -3  15 o 3.8001  1.8115 0.0000  0.0000  ?       ?       -0.3735 0.3776  ?       ?      3.8001  1.8115 ?              ?         
1 1 1 -25 -3  16 o 12.844  1.2670 1.8223  0.3236  2.1049  0.4755  1.5785  0.4417  13.817  1.7208 11.872  1.8602 1.944462       2.534088  
1 1 1 -25 -3  17 o 6.0745  1.6211 0.1187  0.2986  -0.2981 0.3702  0.8939  0.5050  3.8805  1.8269 8.2684  2.6784 -4.387882      3.242160  
1 1 1 -25 -3  18 o 9.9660  1.4746 1.2903  0.3445  2.2427  0.4691  0.1761  0.5074  14.264  1.6445 5.6683  2.4481 8.595406       2.949170  
1 1 1 -25 -3  19 o 6.0351  2.3956 0.0000  0.0000  ?       ?       0.3670  0.4306  ?       ?      6.0351  2.3956 ?              ?         
1 1 1 -25 -3  20 o 4.8794  1.5192 0.0410  0.2942  0.1822  0.3908  -0.1435 0.4468  5.1932  2.1922 4.5657  2.1037 0.6275444      3.038304  
1 1 1 -25 -3  21 o 5.4279  2.3405 0.0000  0.0000  ?       ?       0.1858  0.4623  ?       ?      5.4279  2.3405 ?              ?         
1 1 1 -25 -3  22 o 6.3561  2.0838 -0.1771 0.7404  -3.0876 1.4756  0.8023  0.8560  5.2346  2.6659 7.4776  3.2035 -2.243057      4.167623  
1 1 1 -25 -3  24 o 5.1157  1.8254 -1.4569 0.7395  -1.2570 1.3982  -1.5345 0.8713  5.7651  2.8826 4.4663  2.2402 1.298790       3.650725  
1 1 1 -25 -2  1  o 13.093  3.5715 2.5446  0.9609  2.5446  0.9609  ?       ?       13.093  3.5715 ?       ?      ?              ?         
1 1 1 -25 -2  2  o 8.4384  1.5765 0.7904  0.2562  0.7904  0.2562  ?       ?       8.4384  1.5765 ?       ?      ?              ?         
1 1 1 -25 -2  3  o 12.074  0.9497 1.4707  0.2196  0.9835  0.2821  2.2197  0.3498  9.5865  1.4715 14.562  1.2011 -4.975471      1.899499  
1 1 1 -25 -2  4  o 11.160  1.0725 1.3284  0.2371  1.5807  0.3452  1.1030  0.3263  12.209  1.4137 10.112  1.6134 2.097023       2.145081  
1 1 1 -25 -2  5  o 4.8327  1.2222 -0.1115 0.2102  -0.7214 0.2901  0.5630  0.3051  2.6694  1.3318 6.9959  2.0498 -4.326440      2.444494  
1 1 1 -25 -2  6  o 10.462  1.2710 1.2851  0.2449  1.8953  0.3423  0.6450  0.3505  13.476  1.2701 7.4475  2.2020 6.028478       2.542042  
1 1 1 -25 -2  7  o 6.0455  2.0675 0.0000  0.0000  ?       ?       0.3936  0.3008  ?       ?      6.0455  2.0675 ?              ?         
1 1 1 -25 -2  8  o 16.225  1.3746 2.7654  0.4461  2.7654  0.4461  ?       ?       16.225  1.3746 ?       ?      ?              ?         
1 1 1 -25 -2  9  o 9.6128  1.7698 1.0256  0.3275  1.0256  0.3275  ?       ?       9.6128  1.7698 ?       ?      ?              ?         
1 1 1 -25 -2  10 o 16.413  0.9702 2.7771  0.3155  3.2620  0.4875  2.4277  0.4138  17.616  1.3836 15.210  1.3604 2.406790       1.940357  
1 1 1 -25 -2  11 o 5.8402  2.1039 0.3486  0.3148  0.3486  0.3148  ?       ?       5.8402  2.1039 ?       ?      ?              ?         
1 1 1 -25 -2  12 o 7.8015  2.1447 0.7096  0.3449  0.7096  0.3449  ?       ?       7.8015  2.1447 ?       ?      ?              ?         
1 1 1 -25 -2  13 o 5.4159  1.8524 -0.8593 0.6080  -1.6362 1.0738  -0.4929 0.7376  5.4215  2.6807 5.4103  2.5571 0.1113033E-01  3.704710  
1 1 1 -25 -2  14 o 5.4788  1.4325 0.0726  0.2697  0.6533  0.3709  -0.5790 0.3928  7.3945  2.2813 3.5631  1.7330 3.831397       2.864921  
1 1 1 -25 -2  15 o 12.063  1.3804 1.5969  0.3141  2.3324  0.4895  1.0821  0.4095  14.606  1.6756 9.5199  2.1942 5.085717       2.760846  
1 1 1 -25 -2  16 f 6.9853  1.5263 0.4326  0.2868  -0.0935 0.3839  1.0976  0.4316  4.4583  2.0160 9.5123  2.2921 -5.054067      3.052541  
1 1 1 -25 -2  17 o 8.4825  1.6586 0.9159  0.3206  1.2965  0.4302  0.4403  0.4808  10.476  2.1272 6.4888  2.5453 3.987424       3.317145  
1 1 1 -25 -2  18 o 9.1804  1.3948 1.0276  0.3357  2.0158  0.4539  -0.1656 0.4988  13.518  1.6788 4.8430  2.2279 8.674877       2.789643  
1 1 1 -25 -2  19 o 4.9904  1.4592 -0.2936 0.2980  -1.0420 0.4054  0.5854  0.4394  3.0448  1.5276 6.9360  2.4867 -3.891210      2.918447  
1 1 1 -25 -2  21 o 8.7474  1.7787 1.0347  0.3283  1.0818  0.4574  0.9846  0.4714  9.0073  2.4673 8.4875  2.5628 0.5197964      3.557459  
1 1 1 -25 -2  22 f 13.246  2.6384 3.1675  0.7682  2.6051  1.3941  3.4127  0.9205  10.833  4.3074 15.660  3.0480 -4.826841      5.276744  
1 1 1 -25 -2  23 o 5.7109  1.9490 -0.4867 0.7197  -2.5398 1.3893  0.2665  0.8415  5.1588  2.6199 6.2631  2.8863 -1.104228      3.898003  
1 1 1 -25 -2  24 o 7.3846  2.4128 0.2215  0.7116  2.5365  1.4207  -0.5536 0.8221  9.5925  4.1188 5.1767  2.5144 4.415820       4.825656  
1 1 1 -25 -1  1  o 5.4255  1.8054 -0.6719 0.5682  -2.8496 1.0900  0.1407  0.6658  4.6614  2.3573 6.1896  2.7352 -1.528140      3.610900  
1 1 1 -25 -1  2  o 12.637  1.7972 0.6542  0.5962  5.2933  1.1602  -1.0109 0.6950  20.682  2.8047 4.5910  2.2479 16.09142       3.594348  
1 1 1 -25 -1  3  o 3.9580  1.2393 -0.0829 0.1945  -0.1981 0.2547  0.0783  0.3012  3.3436  1.5587 4.5725  1.9271 -1.228951      2.478529  
1 1 1 -25 -1  4  o 7.7746  1.9721 0.0000  0.0000  ?       ?       0.6912  0.3072  ?       ?      7.7746  1.9721 ?              ?         
1 1 1 -25 -1  6  o 11.321  1.3553 1.3538  0.2873  2.2041  0.4616  0.8162  0.3670  14.317  1.6122 8.3248  2.1791 5.992259       2.710695  
1 1 1 -25 -1  7  o 2.9998  1.4999 0.0000  0.0000  ?       ?       -0.9601 0.3790  ?       ?      2.9998  1.4999 ?              ?         
1 1 1 -25 -1  8  o 12.533  1.6209 0.0000  0.0000  ?       ?       1.6928  0.4063  ?       ?      12.533  1.6209 ?              ?         
1 1 1 -25 -1  9  o 8.3841  2.1249 0.0000  0.0000  ?       ?       0.8246  0.3569  ?       ?      8.3841  2.1249 ?              ?         
1 1 1 -25 -1  10 o 11.527  1.6512 0.0000  0.0000  ?       ?       1.4355  0.3807  ?       ?      11.527  1.6512 ?              ?         
1 1 1 -25 -1  12 o 9.6371  1.4763 1.0651  0.2840  1.3710  0.4062  0.7727  0.3972  11.210  1.8119 8.0641  2.3312 3.146111       2.952554  
1 1 1 -25 -1  13 o 14.627  1.9783 0.0000  0.0000  ?       ?       2.3631  0.5787  ?       ?      14.627  1.9783 ?              ?         
1 1 1 -25 -1  14 o 6.9714  2.2524 -0.4230 0.6503  1.0028  1.1811  -1.0432 0.7790  9.0073  3.8070 4.9356  2.4085 4.071770       4.504874  
1 1 1 -25 -1  15 o 8.0392  3.5890 0.5401  1.1803  0.5401  1.1803  ?       ?       8.0392  3.5890 ?       ?      ?              ?         
1 1 1 -25 -1  17 o 7.0264  1.7517 0.5754  0.3048  0.4957  0.4037  0.6811  0.4650  6.6023  2.3820 7.4506  2.5691 -0.8483372     3.503487  
1 1 1 -25 -1  18 o 6.9133  1.7902 0.5661  0.3326  0.7015  0.4158  0.3256  0.5543  7.5394  2.4293 6.2872  2.6301 1.252232       3.580363  
1 1 1 -25 -1  19 o 12.578  1.8973 1.7933  0.4773  1.7933  0.4773  ?       ?       12.578  1.8973 ?       ?      ?              ?         
1 1 1 -25 -1  20 o 5.6390  1.5870 0.0950  0.3221  0.6604  0.4449  -0.5276 0.4669  7.2560  2.5120 4.0221  1.9403 3.233900       3.174081  
1 1 1 -25 -1  21 o 7.9858  1.5656 0.6980  0.3405  1.5405  0.4835  -0.1312 0.4797  11.201  2.2374 4.7702  2.1904 6.431070       3.131163  
1 1 1 -25 -1  22 o 5.9254  1.7138 0.3343  0.3282  0.1591  0.4536  0.5268  0.4754  5.3054  2.3034 6.5453  2.5382 -1.239904      3.427557  
1 1 1 -25 -1  23 o 8.7238  2.5632 1.4368  0.7259  1.4078  1.4909  1.4458  0.8310  8.3141  3.8355 9.1335  3.4012 -0.8193426     5.126316  
1 1 1 -25 -1  24 o 5.5580  1.9220 -0.6309 0.7095  -2.3171 1.4901  -0.1367 0.8068  5.4654  2.7632 5.6505  2.6724 -0.1851168     3.844083  
1 1 1 -25 0   2  o 10.490  3.8917 1.6265  1.0859  1.6265  1.0859  ?       ?       10.490  3.8917 ?       ?      ?              ?         
1 1 1 -25 0   3  o 12.842  1.4320 1.7450  0.3678  1.7450  0.3678  ?       ?       12.842  1.4320 ?       ?      ?              ?         
1 1 1 -25 0   4  o 8.1444  2.0518 0.0000  0.0000  ?       ?       0.7720  0.3343  ?       ?      8.1444  2.0518 ?              ?         
1 1 1 -25 0   5  o 13.678  1.3650 1.9708  0.3734  1.9708  0.3734  ?       ?       13.678  1.3650 ?       ?      ?              ?         
1 1 1 -25 0   6  o 14.381  1.5626 0.0000  0.0000  ?       ?       2.2071  0.4494  ?       ?      14.381  1.5626 ?              ?         
1 1 1 -25 0   7  o 6.0925  1.6487 0.3546  0.2796  0.3992  0.3592  0.2858  0.4456  6.1955  2.2457 5.9894  2.4145 0.2061248      3.297402  
1 1 1 -25 0   8  o 5.0900  1.4861 0.0759  0.2614  -0.1812 0.3660  0.3437  0.3735  4.1938  1.9205 5.9862  2.2684 -1.792408      2.972206  
1 1 1 -25 0   9  o 16.974  1.4024 0.0000  0.0000  ?       ?       3.0322  0.4761  ?       ?      16.974  1.4024 ?              ?         
1 1 1 -25 0   10 o 4.0285  1.3183 -0.3626 0.2724  0.0189  0.3623  -0.8583 0.4130  4.7199  2.0540 3.3370  1.6530 1.382895       2.636577  
1 1 1 -25 0   11 o 7.7049  1.5104 0.5563  0.2777  0.0908  0.3555  1.2844  0.4446  4.9070  2.0820 10.503  2.1887 -5.595746      3.020760  
1 1 1 -25 0   12 o 8.1749  1.3090 0.4906  0.2951  -0.3503 0.3841  1.7023  0.4611  3.9150  1.8483 12.435  1.8540 -8.519678      2.617965  
1 1 1 -25 0   13 o 5.1500  2.1435 0.1485  0.3653  0.1485  0.3653  ?       ?       5.1500  2.1435 ?       ?      ?              ?         
1 1 1 -25 0   14 o 9.6886  2.5696 1.3106  0.6630  1.0270  1.2884  1.4127  0.7732  9.1590  3.9272 10.218  3.3148 -1.059036      5.139132  
1 1 1 -25 0   15 o 4.9688  1.7299 -0.6151 0.4438  -2.9504 1.3643  -0.3388 0.4693  5.4817  2.7583 4.4559  2.0885 1.025726       3.459811  
1 1 1 -25 0   17 o 16.836  2.6955 0.0000  0.0000  ?       ?       3.5208  0.9076  ?       ?      16.836  2.6955 ?              ?         
1 1 1 -25 0   18 o 10.073  1.5861 1.3184  0.3990  2.2993  0.5320  0.0571  0.6032  14.359  1.8525 5.7867  2.5750 8.572473       3.172114  
1 1 1 -25 0   20 o 12.740  1.4659 1.8883  0.3514  1.2671  0.4757  2.6343  0.5213  10.060  2.3954 15.419  1.6906 -5.358555      2.931879  
1 1 1 -25 0   21 o 8.9800  2.6611 0.0000  0.0000  ?       ?       1.0718  0.5115  ?       ?      8.9800  2.6611 ?              ?         
1 1 1 -25 0   22 o 5.3530  1.6339 0.0397  0.3497  0.5150  0.4908  -0.4502 0.4983  6.4898  2.5635 4.2163  2.0267 2.273544       3.267895  
1 1 1 -25 0   23 f 6.5329  2.2398 -0.4902 0.7270  0.8697  1.4603  -0.9383 0.8382  8.0377  3.7414 5.0281  2.4635 3.009686       4.479620  
1 1 1 -25 0   24 o 13.033  2.2383 3.5489  0.8674  0.6020  1.4861  5.0715  1.0682  7.1944  3.4684 18.871  2.8303 -11.67620      4.476627  
1 1 1 -25 0   25 o 6.0558  2.0489 -0.0697 0.7093  -1.2610 1.4732  0.2897  0.8092  5.8804  2.9402 6.2312  2.8545 -0.3508129     4.097870  
1 1 1 -25 1   1  o 10.592  1.0969 1.1925  0.2321  1.1326  0.3184  1.2603  0.3389  10.313  1.5437 10.872  1.5588 -0.5591335     2.193791  
1 1 1 -25 1   2  o 14.511  1.0006 2.1894  0.2867  2.7426  0.4360  1.7680  0.3805  16.133  1.3513 12.889  1.4761 3.243207       2.001273  
1 1 1 -25 1   3  o 10.878  2.5373 1.6814  0.6270  1.8379  1.0391  1.5918  0.7862  11.000  3.8360 10.756  3.3222 0.2434225      5.074635  
1 1 1 -25 1   4  o 20.738  1.4586 4.5437  0.6050  4.5437  0.6050  ?       ?       20.738  1.4586 ?       ?      ?              ?         
1 1 1 -25 1   5  o 14.734  1.4716 0.0000  0.0000  ?       ?       2.2922  0.4336  ?       ?      14.734  1.4716 ?              ?         
1 1 1 -25 1   6  o 6.2638  1.8277 -0.5615 0.3371  -0.9564 0.3730  1.1981  0.7873  2.9797  1.4898 9.5479  3.3381 -6.568239      3.655496  
1 1 1 -25 1   7  o 9.7007  1.3612 0.9144  0.2828  0.2075  0.3572  2.1011  0.4629  5.3808  2.1649 14.021  1.6507 -8.639837      2.722431  
1 1 1 -25 1   8  o 7.5758  1.7373 0.5879  0.2975  0.3735  0.3685  0.9891  0.5042  6.1255  2.2682 9.0262  2.6322 -2.900743      3.474647  
1 1 1 -25 1   9  o 10.334  1.4486 1.2055  0.2875  1.1546  0.3857  1.2690  0.4312  10.126  1.9750 10.543  2.1197 -0.4168501     2.897195  
1 1 1 -25 1   10 o 5.6469  2.2306 0.2605  0.3716  0.2605  0.3716  ?       ?       5.6469  2.2306 ?       ?      ?              ?         
1 1 1 -25 1   11 o 14.884  1.1181 2.3292  0.3307  2.0426  0.4411  2.6973  0.4999  13.845  1.5930 15.924  1.5695 -2.078983      2.236284  
1 1 1 -25 1   12 o 15.092  1.1252 2.3928  0.3369  2.0960  0.4444  2.7937  0.5164  14.013  1.5857 16.171  1.5968 -2.157881      2.250366  
1 1 1 -25 1   13 o 6.6323  2.3988 0.4808  0.4096  0.4808  0.4096  ?       ?       6.6323  2.3988 ?       ?      ?              ?         
1 1 1 -25 1   14 o 3.2905  1.6366 -0.9375 0.4216  -0.9375 0.4216  ?       ?       3.2905  1.6366 ?       ?      ?              ?         
1 1 1 -25 1   15 o 6.2893  2.1355 -0.6462 0.6839  -0.4558 1.3030  -0.7185 0.8035  7.1641  3.3919 5.4145  2.5956 1.749575       4.271096  
1 1 1 -25 1   17 o 12.452  1.8399 2.3989  0.4462  2.9946  0.5254  0.8592  0.8447  16.656  1.5773 8.2480  3.3246 8.408445       3.679801  
1 1 1 -25 1   18 o 4.9763  1.5966 -0.1203 0.3385  -0.2462 0.4398  0.0628  0.5301  4.4167  2.0549 5.5360  2.4443 -1.119351      3.193263  
1 1 1 -25 1   20 o 16.687  1.2213 3.0841  0.4069  2.8832  0.5583  3.3118  0.5944  16.102  1.7335 17.271  1.7208 -1.168266      2.442515  
1 1 1 -25 1   21 o 4.4495  2.0897 -0.3056 0.4785  -0.3056 0.4785  ?       ?       4.4495  2.0897 ?       ?      ?              ?         
1 1 1 -25 1   22 o 6.6440  1.8474 0.5353  0.3611  0.5784  0.4878  0.4829  0.5371  6.7854  2.5862 6.5026  2.6387 0.2827425      3.694729  
1 1 1 -25 1   23 o 11.325  2.9139 2.0328  0.7479  4.0872  1.5619  1.4216  0.8520  13.338  4.6979 9.3128  3.4486 4.025043       5.827823  
1 1 1 -25 1   24 o 5.7093  2.0178 -0.7839 0.7101  0.0385  1.5143  -1.0157 0.8040  6.7501  3.3083 4.6686  2.3111 2.081478       4.035633  
1 1 1 -25 1   25 o 5.3767  2.6001 0.0000  0.0000  ?       ?       -0.4293 0.8552  ?       ?      5.3767  2.6001 ?              ?         
1 1 1 -25 2   1  o 8.0523  3.1320 0.0000  0.0000  ?       ?       0.7811  0.7249  ?       ?      8.0523  3.1320 ?              ?         
1 1 1 -25 2   2  f 14.452  1.3915 2.1988  0.4022  2.1988  0.4022  ?       ?       14.452  1.3915 ?       ?      ?              ?         
1 1 1 -25 2   3  o 14.917  1.7325 2.8164  0.4283  3.1388  0.5105  2.0500  0.7869  17.236  1.4809 12.598  3.1326 4.637586       3.464948  
1 1 1 -25 2   4  o 8.2212  2.4330 0.6691  0.6488  0.5830  1.1368  0.7108  0.7902  8.3412  3.6341 8.1011  3.2360 0.2400742      4.866099  
1 1 1 -25 2   7  o 16.362  1.0640 2.7631  0.3443  2.4853  0.4478  3.1646  0.5384  15.401  1.4537 17.323  1.5540 -1.921348      2.127936  
1 1 1 -25 2   8  o 9.0009  1.4131 0.3611  0.3325  -0.4437 0.3988  2.1977  0.6024  3.8831  1.8535 14.119  2.1334 -10.23548      2.826162  
1 1 1 -25 2   9  o 4.5360  1.4967 -0.5307 0.3219  -0.8662 0.4009  0.0778  0.5399  3.2717  1.6226 5.8002  2.5155 -2.528506      2.993411  
1 1 1 -25 2   10 o 16.210  1.5883 0.0000  0.0000  ?       ?       2.7866  0.5149  ?       ?      16.210  1.5883 ?              ?         
1 1 1 -25 2   11 o 7.5570  2.5780 0.0000  0.0000  ?       ?       0.6588  0.4676  ?       ?      7.5570  2.5780 ?              ?         
1 1 1 -25 2   12 o 8.5932  1.7292 0.8339  0.3162  0.5738  0.4108  1.2124  0.4955  7.1150  2.4163 10.071  2.4743 -2.956246      3.458420  
1 1 1 -25 2   14 o 8.5157  2.4743 0.8831  0.4464  0.8831  0.4464  ?       ?       8.5157  2.4743 ?       ?      ?              ?         
1 1 1 -25 2   15 o 6.9813  2.2925 -0.0950 0.6731  0.2583  1.3312  -0.2163 0.7802  7.9643  3.6537 5.9982  2.7700 1.966086       4.585023  
1 1 1 -25 2   16 o 11.565  2.1914 1.5416  0.4885  1.5416  0.4885  ?       ?       11.565  2.1914 ?       ?      ?              ?         
1 1 1 -25 2   17 o 4.3082  2.1242 0.0000  0.0000  ?       ?       -1.1489 0.6624  ?       ?      4.3082  2.1242 ?              ?         
1 1 1 -25 2   18 o 6.2113  1.7516 0.3504  0.3404  0.5369  0.4447  0.0864  0.5291  6.8295  2.4964 5.5932  2.4577 1.236329       3.503210  
1 1 1 -25 2   19 o 11.501  1.4928 1.4998  0.4694  3.6596  0.6695  -0.5882 0.6583  18.114  1.8480 4.8886  2.3449 13.22495       2.985537  
1 1 1 -25 2   20 o 14.271  1.4654 2.3700  0.4012  2.8651  0.5778  1.9091  0.5574  15.998  1.8059 12.545  2.3082 3.452716       2.930709  
1 1 1 -25 2   21 o 9.0847  2.7616 0.0000  0.0000  ?       ?       1.1126  0.5462  ?       ?      9.0847  2.7616 ?              ?         
1 1 1 -25 2   22 f 7.5547  1.9419 0.7667  0.3805  0.8038  0.5251  0.7257  0.5522  7.7090  2.7231 7.4005  2.7693 0.3084979      3.883816  
1 1 1 -25 2   23 o 9.1945  2.7204 1.4638  0.7455  2.3276  1.5805  1.2166  0.8455  9.7442  4.2649 8.6448  3.3784 1.099420       5.440845  
1 1 1 -25 2   24 o 6.5155  2.2384 0.0319  0.7473  0.7337  1.6499  -0.1493 0.8382  7.3511  3.5679 5.6799  2.7040 1.671247       4.476776  
1 1 1 -25 2   25 o 6.8333  2.3789 -0.4342 0.7751  2.5373  1.7540  -1.1553 0.8641  8.9222  4.1328 4.7444  2.3573 4.177857       4.757805  
1 1 1 -25 3   1  o 8.3924  1.3660 0.9755  0.3502  1.6210  0.3920  -1.5797 0.7798  12.320  1.5908 4.4645  2.2212 7.855761       2.732065  
1 1 1 -25 3   2  o 5.4125  1.4454 0.1360  0.2620  0.5398  0.3418  -0.4389 0.4079  6.8977  2.2007 3.9274  1.8746 2.970356       2.890864  
1 1 1 -25 3   3  o 11.975  1.3169 1.6194  0.2950  1.8462  0.3895  1.3144  0.4517  13.240  1.4711 10.709  2.1846 2.530998       2.633745  
1 1 1 -25 3   4  o 14.799  2.5121 3.0298  0.7398  2.3921  1.2723  3.3554  0.9092  12.607  4.2524 16.991  2.6757 -4.383438      5.024209  
1 1 1 -25 3   5  o 7.0548  2.4722 0.0000  0.0000  ?       ?       0.5347  0.4321  ?       ?      7.0548  2.4722 ?              ?         
1 1 1 -25 3   6  o 4.3080  2.0191 0.0000  0.0000  ?       ?       -0.3614 0.4386  ?       ?      4.3080  2.0191 ?              ?         
1 1 1 -25 3   7  o 9.5540  1.3428 0.7419  0.3051  -0.1004 0.3813  2.2421  0.5089  4.5614  2.0380 14.547  1.7491 -9.985182      2.685686  
1 1 1 -25 3   8  o 9.3987  1.6628 1.0454  0.3237  1.3570  0.4369  0.6659  0.4821  11.064  2.0513 7.7335  2.6175 3.330355       3.325554  
1 1 1 -25 3   9  o 3.5436  1.2611 -1.2737 0.3540  -1.2409 0.4334  -1.3393 0.6136  3.0954  1.5576 3.9919  1.9839 -0.8965757     2.522239  
1 1 1 -25 3   10 o 15.588  1.6212 2.5658  0.5054  2.5658  0.5054  ?       ?       15.588  1.6212 ?       ?      ?              ?         
1 1 1 -25 3   11 o 6.1189  2.3990 0.3211  0.4270  0.3211  0.4270  ?       ?       6.1189  2.3990 ?       ?      ?              ?         
1 1 1 -25 3   12 o 10.910  1.3028 1.1113  0.3719  3.2760  0.5658  -0.5350 0.4934  17.541  1.6127 4.2777  2.0466 13.26371       2.605637  
1 1 1 -25 3   13 o 17.774  1.6402 0.0000  0.0000  ?       ?       3.3778  0.5831  ?       ?      17.774  1.6402 ?              ?         
1 1 1 -25 3   15 o 11.163  2.1974 1.8866  0.7423  -0.9173 1.3514  3.0981  0.8883  6.7232  3.2542 15.604  2.9538 -8.880344      4.394857  
1 1 1 -25 3   16 o 7.2722  2.7293 0.0000  0.0000  ?       ?       0.5809  0.5372  ?       ?      7.2722  2.7293 ?              ?         
1 1 1 -25 3   17 o 7.2118  1.8511 0.2286  0.3902  -0.3457 0.4840  1.2949  0.6595  4.5083  2.1145 9.9152  3.0389 -5.406904      3.702166  
1 1 1 -25 3   18 o 4.6465  2.1939 0.0000  0.0000  ?       ?       -0.4064 0.5414  ?       ?      4.6465  2.1939 ?              ?         
1 1 1 -25 3   19 o 10.331  2.5965 1.3506  0.5363  1.3506  0.5363  ?       ?       10.331  2.5965 ?       ?      ?              ?         
1 1 1 -25 3   20 o 15.792  1.8185 0.0000  0.0000  ?       ?       2.7920  0.5743  ?       ?      15.792  1.8185 ?              ?         
1 1 1 -25 3   21 o 14.654  1.9737 2.4656  0.5785  2.4656  0.5785  ?       ?       14.654  1.9737 ?       ?      ?              ?         
1 1 1 -25 3   22 o 5.3674  2.3885 0.0626  0.5190  0.0626  0.5190  ?       ?       5.3674  2.3885 ?       ?      ?              ?         
1 1 1 -25 3   23 o 6.6724  2.3195 -0.5999 0.7805  1.3885  1.6999  -1.1311 0.8786  8.4105  3.9479 4.9342  2.4362 3.476301       4.639049  
1 1 1 -25 3   24 o 8.6846  2.6343 1.6450  0.8052  1.8314  1.7620  1.5958  0.9052  8.2797  3.9316 9.0895  3.5072 -0.8098135     5.268617  
1 1 1 -25 4   1  f 7.7617  1.7621 0.6464  0.2841  0.5536  0.3331  0.8939  0.5443  6.9705  2.1643 8.5529  2.7813 -1.582412      3.524169  
1 1 1 -25 4   2  o 10.457  1.4836 1.2535  0.3002  1.3947  0.3984  1.0682  0.4565  11.395  1.7483 9.5189  2.3976 1.876339       2.967293  
1 1 1 -25 4   3  o 29.283  1.5254 0.0000  0.0000  ?       ?       9.0092  0.8934  ?       ?      29.283  1.5254 ?              ?         
1 1 1 -25 4   4  o 5.4408  1.8976 -1.5250 0.6890  -2.0541 1.2352  -1.2860 0.8302  5.8489  2.8879 5.0326  2.4624 0.8162298      3.795201  
1 1 1 -25 4   5  o 18.273  3.7275 4.2622  1.3151  4.2622  1.3151  ?       ?       18.273  3.7275 ?       ?      ?              ?         
1 1 1 -25 4   6  o 10.430  1.5288 1.2840  0.3327  2.0615  0.4609  0.4385  0.4806  14.023  1.6435 6.8375  2.5784 7.185174       3.057663  
1 1 1 -25 4   7  o 16.477  1.6451 2.8452  0.5421  2.8452  0.5421  ?       ?       16.477  1.6451 ?       ?      ?              ?         
1 1 1 -25 4   8  o 5.5111  2.3953 0.0000  0.0000  ?       ?       0.0172  0.4916  ?       ?      5.5111  2.3953 ?              ?         
1 1 1 -25 4   9  o 15.454  1.5003 2.5631  0.4543  2.4768  0.5831  2.6963  0.7244  15.235  1.9138 15.672  2.3112 -0.4364548     3.000690  
1 1 1 -25 4   10 o 7.9395  1.8252 0.7031  0.3345  0.5688  0.4579  0.8570  0.4900  7.2830  2.5456 8.5961  2.6163 -1.313063      3.650398  
1 1 1 -25 4   11 o 28.284  1.5666 0.0000  0.0000  ?       ?       8.4148  0.8862  ?       ?      28.284  1.5666 ?              ?         
1 1 1 -25 4   12 o 12.031  1.5159 1.4920  0.3672  0.3879  0.4659  3.3018  0.5965  6.4794  2.5128 17.582  1.6962 -11.10303      3.031718  
1 1 1 -25 4   13 o 7.6290  2.6173 0.6756  0.4821  0.6756  0.4821  ?       ?       7.6290  2.6173 ?       ?      ?              ?         
1 1 1 -25 4   14 o 5.0434  2.3063 0.0000  0.0000  ?       ?       -0.1971 0.5257  ?       ?      5.0434  2.3063 ?              ?         
1 1 1 -25 4   15 o 6.5214  2.2334 -1.5472 0.7092  0.9932  1.3941  -2.4341 0.8237  9.0125  3.9735 4.0303  2.0405 4.982190       4.466786  
1 1 1 -25 4   18 o 3.5121  1.7527 -1.1579 0.5042  -1.1579 0.5042  ?       ?       3.5121  1.7527 ?       ?      ?              ?         
1 1 1 -25 4   19 o 9.6564  2.0889 1.1748  0.4340  0.8802  0.5442  1.6894  0.7192  8.2511  2.7811 11.062  3.1176 -2.810661      4.177795  
1 1 1 -25 4   20 o 9.2655  1.9201 1.1223  0.3791  0.9849  0.5174  1.2816  0.5571  8.6634  2.6989 9.8676  2.7318 -1.204206      3.840139  
1 1 1 -25 4   21 o 16.209  1.9502 0.0000  0.0000  ?       ?       3.0071  0.6322  ?       ?      16.209  1.9502 ?              ?         
1 1 1 -25 4   22 o 7.1117  2.7931 0.0000  0.0000  ?       ?       0.6302  0.5796  ?       ?      7.1117  2.7931 ?              ?         
1 1 1 -25 4   23 o 5.4525  1.9344 -1.3981 0.7890  -2.6317 1.7176  -1.0682 0.8883  5.8903  2.9779 5.0146  2.4696 0.8756814      3.868721  
1 1 1 -25 4   24 o 9.4571  2.8556 1.9028  0.8212  3.7459  1.8048  1.4216  0.9222  10.314  4.5356 8.5999  3.4707 1.714531       5.711192  
1 1 1 -25 4   25 o 10.385  2.9068 2.5144  0.8404  3.7572  1.8338  2.1840  0.9456  10.185  4.5151 10.585  3.6622 -0.3996897     5.813588  
1 1 1 -25 5   1  o 5.8514  2.2516 0.3068  0.3726  0.3068  0.3726  ?       ?       5.8514  2.2516 ?       ?      ?              ?         
1 1 1 -25 5   2  o 28.551  1.1296 8.6008  0.6447  8.2498  0.9018  8.9677  0.9221  27.940  1.6138 29.162  1.5810 -1.221842      2.259157  
1 1 1 -25 5   3  o 3.3143  1.6497 -1.0239 0.4329  -1.0239 0.4329  ?       ?       3.3143  1.6497 ?       ?      ?              ?         
1 1 1 -25 5   4  o 23.674  1.4584 6.0508  0.6420  6.0907  0.7811  5.9678  1.1271  24.117  1.6194 23.230  2.4259 0.8867340      2.916737  
1 1 1 -25 5   5  o 8.5718  2.3380 0.4580  0.7414  -2.7519 1.5232  1.4546  0.8487  6.3126  3.1356 10.831  3.4688 -4.518438      4.675997  
1 1 1 -25 5   6  o 15.855  1.7269 2.6409  0.5476  2.6409  0.5476  ?       ?       15.855  1.7269 ?       ?      ?              ?         
1 1 1 -25 5   7  o 6.5217  1.6304 0.2501  0.3321  0.8284  0.4487  -0.4508 0.4940  8.5418  2.4805 4.5017  2.1167 4.040035       3.260895  
1 1 1 -25 5   8  o 15.721  1.7226 2.5961  0.5416  2.5961  0.5416  ?       ?       15.721  1.7226 ?       ?      ?              ?         
1 1 1 -25 5   9  o 20.036  1.4324 4.2477  0.5594  5.6717  0.8382  3.1045  0.7510  23.164  1.8094 16.908  2.2210 6.255804       2.864707  
1 1 1 -25 5   10 o 37.115  1.3589 14.427  0.9891  16.134  1.5922  13.354  1.2623  38.698  2.0572 35.533  1.7762 3.164783       2.717880  
1 1 1 -25 5   11 o 11.354  2.4747 0.0000  0.0000  ?       ?       1.4893  0.5464  ?       ?      11.354  2.4747 ?              ?         
1 1 1 -25 5   13 o 16.731  1.7445 3.0124  0.5837  3.0124  0.5837  ?       ?       16.731  1.7445 ?       ?      ?              ?         
1 1 1 -25 5   14 o 6.9135  2.0942 0.2857  0.5293  -2.4914 1.5547  0.6499  0.5630  6.2448  3.1110 7.5823  2.8043 -1.337466      4.188320  
1 1 1 -25 5   15 o 9.2611  2.6128 1.2048  0.7463  0.5835  1.4498  1.4288  0.8705  8.5098  3.8721 10.012  3.5091 -1.502503      5.225617  
1 1 1 -25 5   16 o 4.4193  2.2341 0.0000  0.0000  ?       ?       -2.6108 0.9528  ?       ?      4.4193  2.2341 ?              ?         
1 1 1 -25 5   17 o 3.9390  1.9597 0.0000  0.0000  ?       ?       -1.2928 0.6071  ?       ?      3.9390  1.9597 ?              ?         
1 1 1 -25 5   18 o 5.3865  2.4557 0.0000  0.0000  ?       ?       -0.1211 0.5894  ?       ?      5.3865  2.4557 ?              ?         
1 1 1 -25 5   19 o 9.1250  1.9867 1.1172  0.4780  1.7475  0.6245  0.2249  0.7430  11.687  2.7202 6.5635  2.8963 5.123056       3.973416  
1 1 1 -25 5   21 o 7.0215  1.6715 0.0966  0.4167  1.4007  0.5758  -1.3366 0.6037  10.245  2.7515 3.7981  1.8986 6.446928       3.342985  
1 1 1 -25 5   23 o 6.0762  2.1250 -0.8683 0.7796  0.0657  1.4934  -1.2182 0.9141  7.1694  3.4614 4.9829  2.4661 2.186542       4.250056  
1 1 1 -25 5   24 o 12.436  2.0984 1.5542  0.3834  1.2086  0.4105  3.9194  1.0738  9.7291  2.1660 15.144  3.5946 -5.414681      4.196746  
1 1 1 -25 5   25 o 12.134  2.0672 1.9616  0.3991  1.8290  0.4358  2.6503  0.9932  12.554  1.7358 11.714  3.7525 0.8406887      4.134461  
1 1 1 -25 6   1  o 11.668  1.5719 1.5805  0.3541  2.3139  0.5071  0.8826  0.4946  14.721  1.7222 8.6138  2.6300 6.107663       3.143704  
1 1 1 -25 6   2  o 12.486  1.7869 1.6581  0.4462  1.6581  0.4462  ?       ?       12.486  1.7869 ?       ?      ?              ?         
1 1 1 -25 6   3  o 26.114  1.5183 0.0000  0.0000  ?       ?       7.1038  0.7930  ?       ?      26.114  1.5183 ?              ?         
1 1 1 -25 6   4  o 13.923  1.5574 2.1261  0.4059  3.0020  0.5991  1.3827  0.5519  16.876  1.7748 10.970  2.5597 5.906305       3.114831  
1 1 1 -25 6   5  o 15.384  2.7396 2.4368  0.7886  5.0069  1.5676  1.5660  0.9125  19.575  4.1324 11.193  3.5979 8.381450       5.479200  
1 1 1 -25 6   6  o 13.107  2.0831 0.0000  0.0000  ?       ?       1.8413  0.5461  ?       ?      13.107  2.0831 ?              ?         
1 1 1 -25 6   7  o 14.759  2.0384 0.0000  0.0000  ?       ?       2.3277  0.6017  ?       ?      14.759  2.0384 ?              ?         
1 1 1 -25 6   8  o 17.086  1.7234 0.0000  0.0000  ?       ?       3.0637  0.5889  ?       ?      17.086  1.7234 ?              ?         
1 1 1 -25 6   9  o 25.709  1.5001 6.6208  0.7439  9.5765  1.2546  5.0182  0.9238  29.843  2.1019 21.575  2.1409 8.268293       3.000236  
1 1 1 -25 6   10 o 26.240  1.1692 7.1635  0.6108  7.8544  0.9188  6.6163  0.8177  27.345  1.6800 25.136  1.6266 2.209820       2.338447  
1 1 1 -25 6   11 f 17.539  1.7069 3.2504  0.5987  3.2504  0.5987  ?       ?       17.539  1.7069 ?       ?      ?              ?         
1 1 1 -25 6   12 o 26.838  1.6598 0.0000  0.0000  ?       ?       7.6433  0.8909  ?       ?      26.838  1.6598 ?              ?         
1 1 1 -25 6   14 o 7.0802  2.8012 0.0000  0.0000  ?       ?       0.4914  0.5869  ?       ?      7.0802  2.8012 ?              ?         
1 1 1 -25 6   15 o 6.2951  2.1040 -0.7078 0.7605  -3.2667 1.4982  0.1803  0.8826  5.6299  2.8394 6.9603  3.1055 -1.330389      4.207929  
1 1 1 -25 6   16 o 10.966  2.2844 1.4986  0.4892  1.3406  0.5698  1.9411  0.9536  10.371  2.7153 11.561  3.6743 -1.190001      4.568762  
1 1 1 -25 6   17 o 10.720  1.7445 1.4373  0.4317  2.3734  0.5962  0.4055  0.6259  14.578  2.0447 6.8623  2.8270 7.715898       3.488937  
1 1 1 -25 6   18 o 8.2732  1.9421 0.7517  0.4201  0.1810  0.5600  1.4867  0.6355  5.9533  2.5715 10.593  2.9111 -4.639848      3.884265  
1 1 1 -25 6   19 o 4.6361  2.3026 0.0000  0.0000  ?       ?       -1.4538 0.8205  ?       ?      4.6361  2.3026 ?              ?         
1 1 1 -25 6   21 o 18.857  1.9203 0.0000  0.0000  ?       ?       4.0560  0.7242  ?       ?      18.857  1.9203 ?              ?         
1 1 1 -25 6   22 o 3.2590  1.5714 -0.3786 0.3053  -0.3786 0.3053  ?       ?       3.2590  1.5714 ?       ?      ?              ?         
1 1 1 -25 6   23 o 10.113  1.9913 1.3191  0.3380  1.2812  0.3621  1.5757  0.9415  10.692  1.6932 9.5330  3.6047 1.159404       3.982549  
1 1 1 -25 6   24 o 12.056  2.0636 2.0733  0.4112  2.0032  0.4520  2.4099  0.9907  13.151  1.7184 10.961  3.7525 2.189347       4.127239  
1 1 1 -25 6   25 o 7.8874  2.1660 0.5882  0.3506  0.3665  0.3754  2.1025  0.9811  5.6832  2.2429 10.092  3.7061 -4.408312      4.331973  
1 1 1 -25 7   1  o 8.6041  1.4595 0.5832  0.2118  0.3942  0.2342  1.4305  0.4959  6.0163  1.8043 11.192  2.2946 -5.175635      2.919034  
1 1 1 -25 7   2  o 7.9460  1.5885 0.6818  0.2435  0.6818  0.2435  ?       ?       7.9460  1.5885 ?       ?      ?              ?         
1 1 1 -25 7   3  o 17.855  0.9449 3.0273  0.3049  2.7180  0.3539  3.9168  0.6002  16.320  1.0843 19.389  1.5478 -3.069757      1.889780  
1 1 1 -25 7   4  o 4.9317  1.6702 -0.1307 0.2342  -0.1037 0.2427  -0.4950 0.8923  3.5734  1.6102 6.2900  2.9266 -2.716518      3.340339  
1 1 1 -25 7   5  o 19.185  1.9779 4.4950  0.6487  7.3861  0.9302  1.7572  0.9052  26.512  1.7543 11.858  3.5455 14.65441       3.955742  
1 1 1 -25 7   6  o 7.3729  1.6707 0.5893  0.2407  0.5893  0.2407  ?       ?       7.3729  1.6707 ?       ?      ?              ?         
1 1 1 -25 7   7  o 20.154  0.9900 4.2751  0.3720  4.4415  0.4567  3.9468  0.6415  20.871  1.0940 19.437  1.6502 1.434021       1.979945  
1 1 1 -25 7   8  o 16.633  1.8026 2.9157  0.5997  2.9157  0.5997  ?       ?       16.633  1.8026 ?       ?      ?              ?         
1 1 1 -25 7   9  o 34.979  1.7425 13.501  1.2185  13.812  1.7144  13.183  1.7322  35.448  2.4182 34.511  2.5096 0.9366150      3.485096  
1 1 1 -25 7   10 o 4.6969  1.5487 -0.5686 0.3729  -1.0722 0.5179  -0.0263 0.5375  3.7702  1.8636 5.6237  2.4740 -1.853510      3.097384  
1 1 1 -25 7   11 o 25.836  1.3145 6.5822  0.6347  8.7375  1.1763  5.6971  0.7538  28.393  2.0715 23.280  1.6190 5.112919       2.629089  
1 1 1 -25 7   12 o 6.5003  1.7161 0.1940  0.2158  0.0930  0.2302  0.9269  0.6198  4.2286  1.7235 8.7720  2.9680 -4.543366      3.432110  
1 1 1 -25 7   13 o 11.489  1.4971 2.0468  0.3048  2.6491  0.3575  0.4445  0.5832  16.028  1.1154 6.9503  2.7786 9.077374       2.994128  
1 1 1 -25 7   14 o 7.6541  1.7713 0.5149  0.2443  0.4117  0.2659  1.0742  0.6190  6.1043  1.9404 9.2038  2.9638 -3.099498      3.542501  
1 1 1 -25 7   15 o 16.639  1.7893 3.4150  0.4627  3.5361  0.5288  3.0190  0.9560  18.251  1.4486 15.027  3.2722 3.223802       3.578507  
1 1 1 -25 7   16 o 14.464  1.2311 2.1783  0.3561  2.1783  0.3561  ?       ?       14.464  1.2311 ?       ?      ?              ?         
1 1 1 -25 7   17 o 12.479  1.3734 1.1745  0.2648  0.8839  0.2860  2.9189  0.7007  8.9391  1.6619 16.019  2.1870 -7.080323      2.746843  
1 1 1 -25 7   19 o 12.354  3.4902 0.0000  0.0000  ?       ?       2.2501  0.9004  ?       ?      12.354  3.4902 ?              ?         
1 1 1 -25 7   20 o 27.688  1.1588 8.4165  0.6358  9.8832  0.9184  7.0668  0.8810  30.175  1.5218 25.202  1.7480 4.973845       2.317637  
1 1 1 -25 7   21 o 8.2948  1.5223 0.1074  0.2372  -0.1980 0.2535  2.2673  0.6740  3.2866  1.5394 13.303  2.6268 -10.01640      3.044651  
1 1 1 -25 7   22 o 11.496  1.6126 2.0213  0.3231  2.4004  0.3759  0.9497  0.6320  14.965  1.2559 8.0265  2.9707 6.938923       3.225286  
1 1 1 -25 7   23 o 25.101  1.8037 7.9402  0.8760  10.230  1.2763  5.9008  1.2045  29.229  2.1833 20.973  2.8716 8.256159       3.607355  
1 1 1 -25 7   24 o 8.5922  2.0165 1.0217  0.3340  0.9746  0.3570  1.3530  0.9464  8.8054  2.0614 8.3790  3.4664 0.4264107      4.033073  
1 1 1 -25 8   1  o 2.7355  1.3292 -0.3788 0.2301  -0.3788 0.2301  ?       ?       2.7355  1.3292 ?       ?      ?              ?         
1 1 1 -25 8   2  o 6.2716  1.5056 0.4319  0.2188  0.5201  0.2423  0.0415  0.5098  6.8893  1.7534 5.6538  2.4480 1.235447       3.011146  
1 1 1 -25 8   3  o 10.317  1.3854 1.0088  0.2318  0.9048  0.2582  1.4399  0.5257  9.3597  1.3796 11.274  2.4029 -1.914036      2.770775  
1 1 1 -25 8   4  o 13.949  1.8862 2.4387  0.3869  2.5761  0.4282  1.8282  0.9028  15.810  1.3541 12.089  3.5209 3.720667       3.772332  
1 1 1 -25 8   5  o 12.107  1.4174 1.5143  0.3432  1.5143  0.3432  ?       ?       12.107  1.4174 ?       ?      ?              ?         
1 1 1 -25 8   6  o 17.196  1.0551 3.1450  0.3226  3.2530  0.3823  2.8781  0.6010  17.869  1.0697 16.522  1.8189 1.346514       2.110106  
1 1 1 -25 8   7  o 9.8039  2.8231 0.0000  0.0000  ?       ?       1.1220  0.5836  ?       ?      9.8039  2.8231 ?              ?         
1 1 1 -25 8   8  o 40.675  1.7427 17.480  1.2848  20.065  2.4413  16.490  1.5109  41.931  2.9112 39.420  1.9164 2.510895       3.485341  
1 1 1 -25 8   9  o 11.335  1.8358 1.6221  0.4737  2.4914  0.6168  0.3725  0.7395  15.258  2.0212 7.4128  3.0653 7.845399       3.671693  
1 1 1 -25 8   10 o 7.3218  1.7650 0.5876  0.2558  0.5876  0.2558  ?       ?       7.3218  1.7650 ?       ?      ?              ?         
1 1 1 -25 8   12 o 23.093  1.1037 5.7869  0.4932  6.9816  0.6745  4.4150  0.7228  25.914  1.3015 20.272  1.7828 5.642529       2.207339  
1 1 1 -25 8   13 o 14.011  1.7636 2.3378  0.4701  1.6402  0.6657  3.0319  0.6640  11.434  2.9043 16.588  2.0015 -5.153643      3.527156  
1 1 1 -25 8   14 o 18.144  1.1614 3.4121  0.4214  3.4121  0.4214  ?       ?       18.144  1.1614 ?       ?      ?              ?         
1 1 1 -25 8   15 o 8.1695  1.3729 1.0633  0.3074  1.4264  0.3248  -2.0508 0.9512  11.613  1.3985 4.7259  2.3629 6.887093       2.745769  
1 1 1 -25 8   16 o 10.465  1.6264 0.2316  0.2388  0.0079  0.2470  3.4716  0.9399  3.9546  1.7079 16.975  2.7684 -13.02084      3.252888  
1 1 1 -25 8   17 o 15.614  2.1504 0.0000  0.0000  ?       ?       2.7782  0.6715  ?       ?      15.614  2.1504 ?              ?         
1 1 1 -25 8   18 o 7.2117  2.9387 0.5595  0.6691  0.5595  0.6691  ?       ?       7.2117  2.9387 ?       ?      ?              ?         
1 1 1 -25 8   19 o 8.0121  1.8772 0.7433  0.2959  0.7433  0.2959  ?       ?       8.0121  1.8772 ?       ?      ?              ?         
1 1 1 -25 8   20 o 3.9636  1.7679 -0.0472 0.2858  -0.0472 0.2858  ?       ?       3.9636  1.7679 ?       ?      ?              ?         
1 1 1 -25 8   21 o 16.093  1.4273 3.2402  0.3765  3.6124  0.4516  2.3932  0.6814  18.477  1.2222 13.709  2.5797 4.767407       2.854618  
1 1 1 -25 8   23 o 10.501  1.5131 2.0032  0.4283  2.7205  0.4770  -0.9867 0.9738  15.690  1.5200 5.3125  2.6168 10.37756       3.026208  
1 1 1 -25 8   24 o 9.3464  2.1638 1.2218  0.3885  1.1069  0.4228  1.8467  0.9859  9.1748  2.3050 9.5180  3.6628 -0.3431444     4.327655  
1 1 1 -25 9   1  o 4.3859  1.7813 0.1034  0.2450  0.1034  0.2450  ?       ?       4.3859  1.7813 ?       ?      ?              ?         
1 1 1 -25 9   2  o 7.2337  1.6663 0.3187  0.2289  0.1632  0.2501  1.1218  0.5684  4.7219  1.8390 9.7456  2.7794 -5.023675      3.332691  
1 1 1 -25 9   3  o 4.0692  1.3151 -0.1541 0.2297  0.0378  0.2529  -1.0598 0.5495  4.1756  1.7631 3.9628  1.9517 0.2128570      2.630164  
1 1 1 -25 9   4  o 17.046  1.9817 3.7529  0.5063  4.1130  0.5770  2.5486  1.0553  19.932  1.4475 14.160  3.6896 5.772084       3.963332  
1 1 1 -25 9   5  o 18.160  1.1259 3.3849  0.3617  3.3257  0.4217  3.5498  0.7038  18.033  1.1693 18.287  1.9243 -0.2540588     2.251719  
1 1 1 -25 9   6  o 10.668  1.4509 0.9350  0.2370  0.7656  0.2577  1.8654  0.6037  8.4534  1.5826 12.882  2.4322 -4.428851      2.901742  
1 1 1 -25 9   8  o 12.620  2.5502 1.8145  0.6211  1.8145  0.6211  ?       ?       12.620  2.5502 ?       ?      ?              ?         
1 1 1 -25 9   9  o 8.2611  1.4529 1.0146  0.2660  1.2464  0.2841  -0.6381 0.7585  11.003  1.2908 5.5192  2.6033 5.483628       2.905715  
1 1 1 -25 9   10 o 9.5781  1.4201 1.4027  0.2849  1.8377  0.3246  -0.0566 0.5946  13.369  1.2141 5.7876  2.5677 7.580897       2.840223  
1 1 1 -25 9   11 o 21.204  1.0732 4.7693  0.4364  4.9095  0.5508  4.5325  0.7155  21.782  1.2642 20.626  1.7345 1.156187       2.146302  
1 1 1 -25 9   12 o 9.0784  1.3650 1.2817  0.2853  1.7342  0.3233  -0.3090 0.6061  12.922  1.2510 5.2346  2.4265 7.687584       2.730012  
1 1 1 -25 9   13 o 4.7245  1.6051 -0.7510 0.4531  -1.1844 0.6826  -0.4096 0.6059  4.4113  2.1726 5.0378  2.3633 -0.6265297     3.210214  
1 1 1 -25 9   14 o 16.236  2.0396 0.0000  0.0000  ?       ?       2.9486  0.6623  ?       ?      16.236  2.0396 ?              ?         
1 1 1 -25 9   15 o 10.551  1.9921 1.2965  0.3328  1.2626  0.3562  1.5289  0.9326  10.829  1.6447 10.272  3.6290 0.5561838      3.984289  
1 1 1 -25 9   16 o 18.961  1.5013 3.9061  0.4332  3.8363  0.4781  4.2259  1.0238  19.185  1.2460 18.738  2.7319 0.4466171      3.002636  
1 1 1 -25 9   17 o 9.1365  1.5074 1.2870  0.2726  1.5172  0.2993  0.1651  0.6605  12.024  1.2445 6.2495  2.7460 5.773976       3.014899  
1 1 1 -25 9   18 o 9.0646  2.2601 1.1829  0.5406  1.4425  0.6714  0.7043  0.9117  10.262  3.0504 7.8666  3.3357 2.395832       4.520196  
1 1 1 -25 9   20 o 9.4800  1.7656 0.9341  0.2843  0.7702  0.3159  1.6329  0.6522  8.0579  1.9731 10.902  2.9286 -2.844122      3.531240  
1 1 1 -25 9   21 o 19.827  1.3600 4.2273  0.5393  4.2273  0.5393  ?       ?       19.827  1.3600 ?       ?      ?              ?         
1 1 1 -25 9   22 o 13.977  2.0391 2.9327  0.4678  3.1198  0.5302  2.2751  0.9940  16.751  1.5827 11.203  3.7586 5.547740       4.078221  
1 1 1 -25 9   23 o 17.736  1.9484 4.3427  0.5542  4.3986  0.6432  4.1816  1.0916  19.629  1.6385 15.843  3.5357 3.786570       3.896875  
1 1 1 -25 9   24 o 11.166  2.1956 1.2945  0.3554  1.0472  0.3763  3.3361  1.0811  9.0892  2.1089 13.243  3.8516 -4.154133      4.391190  
1 1 1 -25 10  1  o 7.3021  2.7957 0.0000  0.0000  ?       ?       0.5281  0.5722  ?       ?      7.3021  2.7957 ?              ?         
1 1 1 -25 10  2  o 4.5034  1.3980 -0.0001 0.2265  0.1465  0.2469  -0.7786 0.5689  4.6167  1.8198 4.3902  2.1227 0.2265038      2.795968  
1 1 1 -25 10  3  o 15.854  1.3354 3.0526  0.3461  3.6627  0.4247  1.8469  0.5970  18.927  1.1220 12.781  2.4236 6.146042       2.670735  
1 1 1 -25 10  4  o 15.315  1.9792 2.8474  0.4185  2.9238  0.4563  2.4429  1.0496  16.834  1.3553 13.796  3.7192 3.038508       3.958467  
1 1 1 -25 10  5  o 36.761  1.2617 14.159  0.9246  15.773  1.3660  12.795  1.2561  38.703  1.7647 34.819  1.8038 3.884518       2.523457  
1 1 1 -25 10  6  o 26.720  1.1062 7.5170  0.5839  8.4536  0.8051  6.4778  0.8481  28.597  1.4076 24.844  1.7068 3.753695       2.212414  
1 1 1 -25 10  7  o 17.827  1.1131 3.2460  0.3969  3.2460  0.3969  ?       ?       17.827  1.1131 ?       ?      ?              ?         
1 1 1 -25 10  8  o 6.9620  2.0219 0.2560  0.4856  0.6405  0.6136  -0.3883 0.7943  7.8809  2.9250 6.0430  2.7922 1.837904       4.043770  
1 1 1 -25 10  9  o 10.423  1.3648 1.1247  0.2845  1.1247  0.2845  ?       ?       10.423  1.3648 ?       ?      ?              ?         
1 1 1 -25 10  10 o 14.118  1.2202 2.0555  0.3445  2.0555  0.3445  ?       ?       14.118  1.2202 ?       ?      ?              ?         
1 1 1 -25 10  11 o 5.7374  2.6129 0.0000  0.0000  ?       ?       -0.1781 0.6633  ?       ?      5.7374  2.6129 ?              ?         
1 1 1 -25 10  12 o 4.3731  2.1515 0.0000  0.0000  ?       ?       -1.0819 0.6508  ?       ?      4.3731  2.1515 ?              ?         
1 1 1 -25 10  13 o 8.7484  1.7968 0.7996  0.2743  0.7170  0.3024  1.1829  0.6512  7.9355  1.9227 9.5612  3.0360 -1.625663      3.593656  
1 1 1 -25 10  14 o 15.911  1.8085 2.6718  0.4071  2.5043  0.4413  3.6281  1.0545  15.364  1.4362 16.459  3.3197 -1.095238      3.617087  
1 1 1 -25 10  15 o 17.383  2.1784 0.0000  0.0000  ?       ?       3.4062  0.7573  ?       ?      17.383  2.1784 ?              ?         
1 1 1 -25 10  16 o 7.7446  1.7063 0.7460  0.2605  0.7974  0.2810  0.4322  0.6945  8.4438  1.7235 7.0455  2.9454 1.398310       3.412606  
1 1 1 -25 10  17 o 16.797  1.5265 3.6261  0.4119  4.2215  0.4989  2.3513  0.7300  20.035  1.2450 13.559  2.7876 6.476477       3.052944  
1 1 1 -25 10  18 f 10.571  3.6248 0.0000  0.0000  ?       ?       1.7402  0.9246  ?       ?      10.571  3.6248 ?              ?         
1 1 1 -25 10  19 o 11.200  1.6429 1.6582  0.2952  1.7591  0.3319  1.2768  0.6454  12.873  1.2893 9.5280  3.0222 3.344610       3.285723  
1 1 1 -25 10  20 o 4.9490  2.3706 0.0000  0.0000  ?       ?       -0.5186 0.6670  ?       ?      4.9490  2.3706 ?              ?         
1 1 1 -25 10  21 o 4.3966  2.1686 0.0000  0.0000  ?       ?       -1.0026 0.6919  ?       ?      4.3966  2.1686 ?              ?         
1 1 1 -25 10  22 o 15.391  1.9596 2.5434  0.4309  2.2727  0.4653  4.1727  1.1416  14.311  1.6256 16.471  3.5661 -2.160259      3.919100  
1 1 1 -25 10  23 o 12.975  2.0650 2.8240  0.4946  3.0666  0.5626  1.9976  1.0383  16.278  1.7280 9.6720  3.7512 6.606463       4.130085  
1 1 1 -25 11  1  o 10.226  1.4116 1.0926  0.2887  1.0926  0.2887  ?       ?       10.226  1.4116 ?       ?      ?              ?         
1 1 1 -25 11  2  o 10.339  1.3844 1.1106  0.2863  1.1106  0.2863  ?       ?       10.339  1.3844 ?       ?      ?              ?         
1 1 1 -25 11  3  f 7.3328  1.8295 0.6101  0.3064  0.7240  0.3236  -0.3756 0.9520  8.0537  2.0126 6.6119  3.0558 1.441720       3.659022  
1 1 1 -25 11  4  o 39.950  1.3849 15.954  1.0633  21.477  1.8440  13.203  1.3015  44.641  2.0653 35.258  1.8457 9.382874       2.769854  
1 1 1 -25 11  5  o 12.307  1.5770 1.7698  0.3050  1.8471  0.3456  1.4968  0.6490  13.392  1.2901 11.222  2.8781 2.170249       3.154027  
1 1 1 -25 11  6  o 15.892  1.1617 2.5871  0.3693  2.5871  0.3693  ?       ?       15.892  1.1617 ?       ?      ?              ?         
1 1 1 -25 11  7  o 19.040  1.4896 3.7964  0.5579  4.7407  0.8891  3.1828  0.7166  20.917  2.1252 17.162  2.0878 3.754940       2.979166  
1 1 1 -25 11  8  o 6.5184  2.9674 0.0000  0.0000  ?       ?       -0.2054 0.8536  ?       ?      6.5184  2.9674 ?              ?         
1 1 1 -25 11  10 o 6.8085  1.8251 0.5176  0.2536  0.5176  0.2536  ?       ?       6.8085  1.8251 ?       ?      ?              ?         
1 1 1 -25 11  12 o 6.5678  2.0230 0.4864  0.2918  0.4864  0.2918  ?       ?       6.5678  2.0230 ?       ?      ?              ?         
1 1 1 -25 11  13 o 10.853  1.3383 1.6382  0.3895  3.0851  0.4948  -0.7188 0.6315  17.048  1.4512 4.6574  2.2491 12.39062       2.676686  
1 1 1 -25 11  14 o 12.170  1.8607 2.4119  0.4087  2.7770  0.4489  0.6426  0.9883  16.239  1.3822 8.1002  3.4552 8.138787       3.721410  
1 1 1 -25 11  15 o 13.579  1.3167 1.9321  0.3576  1.9321  0.3576  ?       ?       13.579  1.3167 ?       ?      ?              ?         
1 1 1 -25 11  16 o 8.9034  1.2966 1.2694  0.3143  1.8622  0.3522  -1.0504 0.6968  13.275  1.3266 4.5312  2.2283 8.744251       2.593259  
1 1 1 -25 11  17 o 22.436  1.8184 6.1722  0.8054  6.4147  1.0803  5.8686  1.2086  23.318  2.3164 21.553  2.8037 1.765270       3.636834  
1 1 1 -25 11  18 o 19.479  1.3082 4.0255  0.5096  4.0255  0.5096  ?       ?       19.479  1.3082 ?       ?      ?              ?         
1 1 1 -25 11  19 o 20.184  1.2835 4.7585  0.4870  5.3994  0.6274  3.7869  0.7725  22.420  1.3993 17.948  2.1521 4.471376       2.567057  
1 1 1 -25 11  20 o 5.6882  2.1602 0.3398  0.3393  0.3398  0.3393  ?       ?       5.6882  2.1602 ?       ?      ?              ?         
1 1 1 -25 11  21 o 9.9479  1.7326 1.6928  0.3993  2.0008  0.4384  0.1959  0.9665  13.334  1.6440 6.5618  3.0503 6.772063       3.465144  
1 1 1 -25 11  22 o 10.877  1.7324 2.1166  0.4449  2.6253  0.5038  0.3121  0.9488  15.183  1.6589 6.5703  3.0419 8.612716       3.464879  
1 1 1 -25 11  23 o 11.169  2.1822 1.2993  0.3860  0.9593  0.4161  3.3974  1.0335  8.4447  2.3683 13.892  3.6659 -5.447774      4.364361  
1 1 1 -25 12  1  o 10.629  1.3268 1.8253  0.3253  2.7137  0.3842  -0.4271 0.6117  16.199  1.1858 5.0598  2.3738 11.13906       2.653531  
1 1 1 -25 12  2  o 9.7277  1.3486 0.2205  0.2602  -0.2192 0.2815  2.7980  0.6816  3.5275  1.6423 15.928  2.1395 -12.40032      2.697183  
1 1 1 -25 12  3  o 21.558  1.8655 5.6040  0.7057  7.7153  0.9754  3.2852  1.0222  26.862  1.8156 16.254  3.2593 10.60785       3.730906  
1 1 1 -25 12  4  o 15.583  1.1803 2.1320  0.3115  1.8049  0.3474  3.4757  0.7041  13.206  1.3153 17.961  1.9601 -4.754445      2.360514  
1 1 1 -25 12  5  o 24.854  1.1072 6.6079  0.5344  7.1886  0.6998  5.7955  0.8278  26.353  1.3278 23.355  1.7722 2.998049       2.214465  
1 1 1 -25 12  6  o 22.983  1.0940 5.4116  0.4678  5.2002  0.5621  5.8879  0.8440  22.452  1.2518 23.514  1.7946 -1.061693      2.188066  
1 1 1 -25 12  7  o 12.244  1.8603 1.7962  0.6023  3.6338  0.8221  -0.3334 0.8850  18.108  2.2700 6.3805  2.9479 11.72745       3.720644  
1 1 1 -25 12  8  o 19.893  1.2398 4.0939  0.4933  4.0939  0.4933  ?       ?       19.893  1.2398 ?       ?      ?              ?         
1 1 1 -25 12  9  o 3.2158  1.5427 -0.3649 0.2851  -0.3649 0.2851  ?       ?       3.2158  1.5427 ?       ?      ?              ?         
1 1 1 -25 12  10 o 3.9502  1.7411 -0.0365 0.2674  -0.0365 0.2674  ?       ?       3.9502  1.7411 ?       ?      ?              ?         
1 1 1 -25 12  11 o 7.8066  1.2988 0.8303  0.2994  1.3494  0.3363  -1.1536 0.6575  11.291  1.4892 4.3218  2.1285 6.969625       2.597695  
1 1 1 -25 12  12 o 23.640  1.1816 6.1711  0.5433  7.0370  0.7301  5.0967  0.8133  25.790  1.4155 21.490  1.8922 4.300035       2.363105  
1 1 1 -25 12  13 o 9.9025  2.2148 0.7171  0.3347  0.5163  0.3526  2.5373  1.0617  6.7356  2.2388 13.069  3.8221 -6.333889      4.429518  
1 1 1 -25 12  14 o 21.641  1.1972 5.2307  0.4911  5.8743  0.6325  4.2539  0.7793  23.675  1.3359 19.608  1.9870 4.066193       2.394351  
1 1 1 -25 12  15 o 14.940  2.0796 3.2842  0.4170  3.4604  0.4501  2.2138  1.1093  18.176  1.2381 11.704  3.9707 6.472345       4.159289  
1 1 1 -25 12  16 o 11.899  1.6464 2.2458  0.3676  2.8478  0.4296  0.6022  0.7099  16.410  1.3090 7.3868  3.0214 9.023707       3.292823  
1 1 1 -25 12  17 o 23.475  1.8227 7.2621  0.7118  9.5128  0.9344  4.1493  1.0988  29.600  1.5783 17.351  3.2859 12.24927       3.645323  
1 1 1 -25 12  18 o 16.107  1.5010 3.2610  0.3958  3.6147  0.4737  2.4433  0.7202  18.453  1.2835 13.760  2.7137 4.693721       3.001945  
1 1 1 -25 12  19 o 8.4880  3.1116 0.0000  0.0000  ?       ?       1.0309  0.6913  ?       ?      8.4880  3.1116 ?              ?         
1 1 1 -25 12  20 o 10.149  1.9168 1.2278  0.3749  1.2278  0.3749  ?       ?       10.149  1.9168 ?       ?      ?              ?         
1 1 1 -25 12  21 o 11.492  1.8706 2.1453  0.4308  2.4889  0.4884  0.9415  0.9141  14.968  1.6315 8.0159  3.3666 6.952473       3.741112  
1 1 1 -25 12  22 o 15.371  2.0032 3.1166  0.4806  2.9569  0.5386  3.7411  1.0650  16.046  1.6784 14.697  3.6379 1.348802       4.006426  
1 1 1 -25 13  1  o 9.3359  2.9362 0.0000  0.0000  ?       ?       1.0972  0.6104  ?       ?      9.3359  2.9362 ?              ?         
1 1 1 -25 13  2  o 17.505  1.8296 3.7618  0.5068  3.9549  0.5854  3.1844  1.0125  19.346  1.5130 15.664  3.3317 3.681417       3.659149  
1 1 1 -25 13  3  o 2.6785  1.3378 -0.7627 0.2968  -0.7627 0.2968  ?       ?       2.6785  1.3378 ?       ?      ?              ?         
1 1 1 -25 13  4  o 17.276  1.2632 3.0955  0.4365  3.0955  0.4365  ?       ?       17.276  1.2632 ?       ?      ?              ?         
1 1 1 -25 13  5  o 16.462  1.4733 3.2616  0.3929  3.5989  0.4650  2.4202  0.7345  18.638  1.2474 14.287  2.6696 4.351315       2.946656  
1 1 1 -25 13  6  o 11.403  2.2269 1.2387  0.5765  0.3289  0.6958  3.2304  1.0295  6.9670  2.9322 15.840  3.3524 -8.872938      4.453789  
1 1 1 -25 13  7  o 17.250  1.2282 3.0850  0.4237  3.0850  0.4237  ?       ?       17.250  1.2282 ?       ?      ?              ?         
1 1 1 -25 13  8  o 9.6788  1.7115 1.1758  0.2933  1.2458  0.3258  0.8762  0.6740  10.858  1.5003 8.4995  3.0767 2.358592       3.423035  
1 1 1 -25 13  9  o 3.8338  1.2797 -0.2821 0.2435  -0.0314 0.2612  -1.9480 0.6732  3.9207  1.7247 3.7469  1.8909 0.1737521      2.559356  
1 1 1 -25 13  11 o 8.6844  1.5248 1.0950  0.2984  1.3782  0.3357  0.0274  0.6518  11.384  1.4743 5.9848  2.6695 5.399232       3.049543  
1 1 1 -25 13  12 o 12.851  3.7399 0.0000  0.0000  ?       ?       2.4187  1.0190  ?       ?      12.851  3.7399 ?              ?         
1 1 1 -25 13  13 o 18.503  2.2344 0.0000  0.0000  ?       ?       3.8822  0.8269  ?       ?      18.503  2.2344 ?              ?         
1 1 1 -25 13  14 o 26.554  1.2096 7.7865  0.6296  9.0405  0.8682  6.3952  0.9145  29.103  1.4915 24.004  1.9048 5.098591       2.419282  
1 1 1 -25 13  15 o 9.4860  1.4417 1.5614  0.3683  2.0719  0.3952  -1.8056 1.0149  13.934  1.4182 5.0384  2.5105 8.895115       2.883375  
1 1 1 -25 13  16 o 9.1458  2.2279 0.1110  0.6674  -1.6039 0.8471  2.9165  1.0835  4.6142  2.2984 13.677  3.8174 -9.063189      4.455860  
1 1 1 -25 13  18 o 5.3448  2.5129 0.0000  0.0000  ?       ?       -0.3164 0.6958  ?       ?      5.3448  2.5129 ?              ?         
1 1 1 -25 13  19 o 6.8234  2.9090 0.0000  0.0000  ?       ?       0.4930  0.6998  ?       ?      6.8234  2.9090 ?              ?         
1 1 1 -25 13  20 o 12.481  2.0772 2.2249  0.4344  2.2388  0.4808  2.1630  1.0133  14.096  1.7056 10.865  3.7881 3.231326       4.154355  
1 1 1 -25 13  21 o 16.398  2.0808 4.3340  0.6047  5.3845  0.7598  2.5188  0.9988  21.497  1.7673 11.298  3.7677 10.19902       4.161615  
1 1 1 -25 13  22 o 13.084  2.2240 2.4256  0.4749  2.2655  0.5224  3.1884  1.1400  13.802  1.8924 12.367  4.0252 1.435532       4.447905  
1 1 1 -25 14  1  o 12.802  1.9129 2.3807  0.4107  2.6761  0.4624  1.2763  0.8939  15.921  1.4521 9.6833  3.5395 6.237343       3.825798  
1 1 1 -25 14  2  o 5.3505  2.5069 0.0000  0.0000  ?       ?       -0.4031 0.6740  ?       ?      5.3505  2.5069 ?              ?         
1 1 1 -25 14  3  o 3.6010  1.6702 -0.2033 0.2877  -0.2033 0.2877  ?       ?       3.6010  1.6702 ?       ?      ?              ?         
1 1 1 -25 14  4  o 13.879  1.3280 2.0127  0.3686  2.0127  0.3686  ?       ?       13.879  1.3280 ?       ?      ?              ?         
1 1 1 -25 14  5  o 4.0521  2.0399 -1.9823 0.7497  -1.9823 0.7497  ?       ?       4.0521  2.0399 ?       ?      ?              ?         
1 1 1 -25 14  6  o 10.567  3.5901 0.0000  0.0000  ?       ?       1.5523  0.9068  ?       ?      10.567  3.5901 ?              ?         
1 1 1 -25 14  7  o 6.3932  2.0505 0.4548  0.2965  0.4548  0.2965  ?       ?       6.3932  2.0505 ?       ?      ?              ?         
1 1 1 -25 14  8  o 13.753  1.5043 2.1903  0.3275  2.2420  0.3739  2.0201  0.6789  14.660  1.2753 12.846  2.7250 1.813954       3.008618  
1 1 1 -25 14  9  o 11.881  1.6924 2.0326  0.3400  2.3649  0.3901  0.9804  0.6940  15.026  1.2979 8.7359  3.1260 6.289909       3.384727  
1 1 1 -25 14  10 o 21.455  1.2451 4.8141  0.5343  4.8141  0.5343  ?       ?       21.455  1.2451 ?       ?      ?              ?         
1 1 1 -25 14  11 f 5.3388  2.5046 0.0000  0.0000  ?       ?       -0.4056 0.6805  ?       ?      5.3388  2.5046 ?              ?         
1 1 1 -25 14  12 o 20.842  1.9806 5.6602  0.6956  6.6552  0.8681  3.8758  1.1626  24.792  1.7508 16.893  3.5533 7.899523       3.961170  
1 1 1 -25 14  13 o 27.134  1.1952 8.0549  0.6425  8.6000  0.8746  7.4156  0.9471  28.318  1.5442 25.950  1.8248 2.367476       2.390473  
1 1 1 -25 14  14 o 12.198  1.7060 2.2040  0.3670  2.6671  0.4312  0.9873  0.6989  15.849  1.3602 8.5469  3.1291 7.302605       3.411943  
1 1 1 -25 14  15 o 9.9290  2.5603 1.0704  0.6822  0.2127  0.8237  2.9440  1.2174  6.7261  3.0006 13.132  4.1494 -6.405779      5.120614  
1 1 1 -25 14  16 o 4.6845  2.2845 0.0000  0.0000  ?       ?       -0.8554 0.6969  ?       ?      4.6845  2.2845 ?              ?         
1 1 1 -25 14  17 o 4.3973  2.1831 0.0000  0.0000  ?       ?       -1.2770 0.7336  ?       ?      4.3973  2.1831 ?              ?         
1 1 1 -25 14  18 o 10.612  1.6545 1.2496  0.3511  1.2496  0.3511  ?       ?       10.612  1.6545 ?       ?      ?              ?         
1 1 1 -25 14  19 o 13.289  1.7773 2.4801  0.3766  2.6518  0.4312  1.9282  0.7730  15.592  1.3828 10.986  3.2747 4.606155       3.554697  
1 1 1 -25 14  20 o 10.940  1.7461 2.1870  0.4428  2.6116  0.4862  0.1188  1.0730  15.279  1.5910 6.6019  3.1087 8.677094       3.492183  
1 1 1 -25 14  21 o 20.355  1.9909 5.8880  0.7065  6.3849  0.8810  4.9924  1.1827  23.191  1.8995 17.519  3.4994 5.672201       3.981706  
1 1 1 -25 15  1  f 12.255  1.4658 1.5962  0.3593  1.5962  0.3593  ?       ?       12.255  1.4658 ?       ?      ?              ?         
1 1 1 -25 15  2  o 5.8899  2.0925 0.3641  0.3105  0.3641  0.3105  ?       ?       5.8899  2.0925 ?       ?      ?              ?         
1 1 1 -25 15  3  o 8.0737  3.0657 0.0000  0.0000  ?       ?       0.7727  0.6834  ?       ?      8.0737  3.0657 ?              ?         
1 1 1 -25 15  4  o 8.4498  2.1963 0.8631  0.5035  0.5455  0.7198  1.1674  0.7045  7.4680  3.0465 9.4316  3.1644 -1.963549      4.392559  
1 1 1 -25 15  6  o 6.1588  2.7264 0.0000  0.0000  ?       ?       0.0716  0.6654  ?       ?      6.1588  2.7264 ?              ?         
1 1 1 -25 15  7  o 8.2105  1.5227 0.9617  0.2843  1.1865  0.3135  -0.0823 0.6755  10.563  1.4838 5.8580  2.6595 4.704954       3.045403  
1 1 1 -25 15  8  o 8.8811  1.6743 0.4648  0.2761  0.1438  0.3023  2.0787  0.6779  4.8194  1.9716 12.943  2.7066 -8.123466      3.348567  
1 1 1 -25 15  9  o 15.423  2.4587 0.0000  0.0000  ?       ?       2.7886  0.7584  ?       ?      15.423  2.4587 ?              ?         
1 1 1 -25 15  10 o 19.069  1.3118 3.8038  0.5003  3.8038  0.5003  ?       ?       19.069  1.3118 ?       ?      ?              ?         
1 1 1 -25 15  11 o 16.618  2.0366 3.7421  0.5197  4.0533  0.5947  2.7366  1.0690  19.512  1.5239 13.724  3.7775 5.788388       4.073246  
1 1 1 -25 15  12 o 12.526  1.7069 1.9809  0.3421  2.0742  0.3888  1.6614  0.7195  13.986  1.3899 11.066  3.1181 2.920300       3.413810  
1 1 1 -25 15  13 o 8.4574  1.3670 1.1231  0.3137  1.5751  0.3452  -1.0245 0.7524  12.147  1.4209 4.7683  2.3357 7.378192       2.733927  
1 1 1 -25 15  14 o 5.3895  1.8243 -0.6951 0.5726  -1.2360 0.8318  -0.2081 0.7893  4.8618  2.3944 5.9171  2.7529 -1.055372      3.648537  
1 1 1 -25 15  15 o 7.1723  1.5633 0.7354  0.3251  1.0139  0.3383  -2.6358 1.1771  9.3771  1.8702 4.9675  2.5056 4.409631       3.126578  
1 1 1 -25 15  16 o 4.9991  2.4007 0.0000  0.0000  ?       ?       -0.5681 0.6950  ?       ?      4.9991  2.4007 ?              ?         
1 1 1 -25 15  17 o 7.8248  1.9167 0.7152  0.2988  0.6667  0.3249  0.9813  0.7609  7.4068  2.0980 8.2428  3.2083 -0.8359675     3.833443  
1 1 1 -25 15  18 o 9.5102  1.1834 1.4879  0.3653  2.5165  0.4115  -2.3379 0.7936  15.208  1.3529 3.8125  1.9419 11.39542       2.366721  
1 1 1 -25 15  19 o 17.004  1.8845 3.2409  0.4682  2.9665  0.5113  4.6673  1.1658  16.390  1.5597 17.617  3.4311 -1.227200      3.768977  
1 1 1 -25 15  20 o 10.184  1.8745 1.8152  0.4063  1.9629  0.4340  0.7653  1.1569  13.098  1.6567 7.2695  3.3631 5.828321       3.749002  
1 1 1 -25 15  21 o 11.516  1.5126 2.5020  0.5397  3.7798  0.6151  -1.7701 1.1247  18.064  1.7025 4.9685  2.5007 13.09552       3.025244  
1 1 1 -25 16  2  o 6.7029  1.8569 0.2579  0.2871  0.1177  0.3148  0.9523  0.7005  4.7882  1.9911 8.6176  3.1348 -3.829473      3.713707  
1 1 1 -25 16  3  o 4.6591  1.6122 -1.0495 0.5074  -1.3433 0.7526  -0.8046 0.6871  4.5215  2.2377 4.7968  2.3216 -0.2753091     3.224459  
1 1 1 -25 16  4  o 4.4589  1.5653 -0.5440 0.3458  -0.3931 0.3677  -1.6959 1.0157  3.7278  1.7795 5.1900  2.5756 -1.462179      3.130558  
1 1 1 -25 16  6  o 3.9867  1.9934 0.0000  0.0000  ?       ?       -1.5575 0.6688  ?       ?      3.9867  1.9934 ?              ?         
1 1 1 -25 16  7  o 6.0231  2.1235 0.3852  0.3192  0.3852  0.3192  ?       ?       6.0231  2.1235 ?       ?      ?              ?         
1 1 1 -25 16  8  o 12.151  1.5169 1.1300  0.3062  0.6938  0.3386  3.0881  0.7175  7.7364  2.1245 16.565  2.1658 -8.828412      3.033804  
1 1 1 -25 16  9  o 16.341  2.4073 0.0000  0.0000  ?       ?       3.0935  0.7867  ?       ?      16.341  2.4073 ?              ?         
1 1 1 -25 16  10 o 6.9621  1.7040 0.5960  0.3466  0.8649  0.3660  -1.7322 1.0771  8.5772  2.1387 5.3471  2.6534 3.230072       3.408005  
1 1 1 -25 16  11 o 14.105  1.4493 1.8542  0.3406  1.5628  0.3777  3.1242  0.7885  12.028  1.5701 16.181  2.4365 -4.153125      2.898568  
1 1 1 -25 16  12 o 12.910  2.2323 2.2501  0.5942  3.2602  0.8963  1.4584  0.7935  15.827  2.9416 9.9930  3.3584 5.834430       4.464505  
1 1 1 -25 16  13 o 12.160  3.1431 0.0000  0.0000  ?       ?       2.0389  0.7698  ?       ?      12.160  3.1431 ?              ?         
1 1 1 -25 16  14 o 12.862  2.0783 2.5980  0.4119  2.7288  0.4399  1.6692  1.1723  15.976  1.3767 9.7485  3.9219 6.227993       4.156510  
1 1 1 -25 16  15 o 8.7064  2.0743 1.0047  0.3482  1.0173  0.3642  0.8705  1.1884  9.2593  2.0226 8.1535  3.6221 1.105837       4.148545  
1 1 1 -25 16  16 o 4.1795  2.0895 0.0000  0.0000  ?       ?       -1.5195 0.7325  ?       ?      4.1795  2.0895 ?              ?         
1 1 1 -25 16  17 o 4.9194  1.5709 0.0615  0.2923  0.1911  0.3146  -0.7539 0.7892  4.8901  2.0077 4.9487  2.4166 -0.5864620E-01 3.141771  
1 1 1 -25 16  18 o 22.680  2.1516 7.0818  0.8622  9.8266  1.2271  4.4050  1.2118  28.735  2.1352 16.624  3.7361 12.11195       4.303157  
1 1 1 -25 16  19 f 13.718  1.6611 3.3194  0.6228  5.5329  0.7843  -0.4588 1.0246  21.710  1.8063 5.7258  2.7883 15.98398       3.322271  
1 1 1 -25 16  20 f 4.2634  1.4738 -0.3844 0.3438  -0.1370 0.3639  -2.4494 1.0512  4.0698  1.8841 4.4571  2.2668 -0.3873277     2.947532  
1 1 1 -25 17  1  o 7.7268  3.0556 0.0000  0.0000  ?       ?       0.6563  0.6980  ?       ?      7.7268  3.0556 ?              ?         
1 1 1 -25 17  2  o 6.8016  1.9812 -0.0012 0.5250  -1.1109 0.7671  0.9764  0.7200  4.8322  2.3650 8.7710  3.1794 -3.938763      3.962495  
1 1 1 -25 17  3  o 6.3846  1.9411 0.1873  0.3220  0.1316  0.3464  0.5399  0.8721  5.0239  2.0890 7.7453  3.2724 -2.721385      3.882290  
1 1 1 -25 17  4  o 5.6108  1.7526 0.0429  0.2954  -0.0039 0.3241  0.2722  0.7180  4.4279  1.9347 6.7937  2.9229 -2.365757      3.505194  
1 1 1 -25 17  5  o 5.1004  2.4556 0.0000  0.0000  ?       ?       -0.7655 0.7388  ?       ?      5.1004  2.4556 ?              ?         
1 1 1 -25 17  7  f 14.705  2.6279 0.0000  0.0000  ?       ?       2.6245  0.7450  ?       ?      14.705  2.6279 ?              ?         
1 1 1 -25 17  9  o 8.3698  1.4748 1.0402  0.3707  1.5450  0.4015  -1.8806 0.9657  11.894  1.6876 4.8452  2.4191 7.049029       2.949571  
1 1 1 -25 17  10 o 17.036  1.3505 3.0796  0.4601  3.0796  0.4601  ?       ?       17.036  1.3505 ?       ?      ?              ?         
1 1 1 -25 17  12 o 21.878  2.6238 5.9371  1.1481  5.9371  1.1481  ?       ?       21.878  2.6238 ?       ?      ?              ?         
1 1 1 -25 17  13 f 6.9700  3.2806 0.0000  0.0000  ?       ?       -0.0418 1.1924  ?       ?      6.9700  3.2806 ?              ?         
1 1 1 -25 17  15 o 7.1093  1.9635 0.6089  0.3377  0.6575  0.3548  0.1416  1.1005  7.2900  2.2278 6.9286  3.2339 0.3614388      3.927001  
1 1 1 -25 17  16 o 8.5275  2.0949 0.7841  0.3268  0.6184  0.3515  1.8439  0.8887  6.9504  2.2329 10.105  3.5452 -3.154195      4.189779  
1 1 1 -25 17  17 o 18.543  2.1738 5.3843  0.8066  9.0279  1.1335  1.6466  1.1481  27.728  2.0440 9.3569  3.8373 18.37144       4.347694  
1 1 1 -25 17  19 o 4.2935  1.5075 -0.4984 0.3630  -0.2991 0.3851  -2.0904 1.0884  3.8478  1.8323 4.7391  2.3943 -0.8913035     3.014961  
1 1 1 -25 18  1  o 8.3676  1.8851 0.0961  0.5435  2.1525  0.7906  -1.7464 0.7483  12.589  3.1456 4.1465  2.0782 8.442173       3.770127  
1 1 1 -25 18  2  o 6.4137  2.0137 0.1608  0.3058  0.1116  0.3198  0.6857  1.0448  4.7632  1.9955 8.0643  3.4983 -3.301125      4.027474  
1 1 1 -25 18  3  o 6.8504  1.8115 -0.0100 0.2969  -0.2982 0.3258  1.4033  0.7214  3.6226  1.7079 10.078  3.1951 -6.455558      3.622981  
1 1 1 -25 18  4  o 4.2595  2.1148 0.0000  0.0000  ?       ?       -1.3091 0.6887  ?       ?      4.2595  2.1148 ?              ?         
1 1 1 -25 18  5  o 9.6216  1.2699 1.4464  0.3520  2.3569  0.4057  -1.3261 0.7080  14.921  1.3595 4.3216  2.1454 10.59989       2.539897  
1 1 1 -25 18  6  o 8.0017  1.3815 0.9122  0.3205  1.3985  0.3582  -1.0422 0.7180  11.377  1.5741 4.6262  2.2708 6.750991       2.763039  
1 1 1 -25 18  7  o 12.660  1.6282 1.4012  0.3365  1.0615  0.3699  3.0310  0.8102  9.5543  2.0004 15.766  2.5695 -6.211911      3.256352  
1 1 1 -25 18  8  o 6.8579  1.7501 0.5810  0.3371  0.7827  0.3577  -1.0222 1.0085  8.0810  2.1680 5.6347  2.7480 2.446325       3.500194  
1 1 1 -25 18  9  o 6.9253  2.1804 0.5679  0.3365  0.5679  0.3365  ?       ?       6.9253  2.1804 ?       ?      ?              ?         
1 1 1 -25 18  10 o 5.9985  2.7343 0.0000  0.0000  ?       ?       -0.0369 0.7300  ?       ?      5.9985  2.7343 ?              ?         
1 1 1 -25 18  11 o 8.6734  2.2019 0.9851  0.5840  -0.0575 0.8955  1.7565  0.7703  6.3703  2.9516 10.977  3.2684 -4.606255      4.403879  
1 1 1 -25 18  12 o 15.500  2.5131 3.7115  0.7935  4.4647  1.0843  2.8431  1.1642  18.322  2.9591 12.678  4.0629 5.643796       5.026239  
1 1 1 -25 18  13 o 16.300  1.3164 2.8338  0.4292  2.8338  0.4292  ?       ?       16.300  1.3164 ?       ?      ?              ?         
1 1 1 -25 18  15 f 17.213  2.1199 5.5000  0.6035  6.5765  0.6948  2.1953  1.2174  24.498  1.4182 9.9274  3.9956 14.57039       4.239782  
1 1 1 -25 18  16 o 6.3460  1.7900 0.4582  0.3531  0.6428  0.3744  -1.0238 1.0609  7.1326  2.3060 5.5594  2.7385 1.573187       3.580081  
1 1 1 -25 18  17 o 19.387  2.3170 6.2451  0.7857  7.9323  1.0165  3.7411  1.2384  25.606  1.9850 13.169  4.1874 12.43701       4.634072  
1 1 1 -25 18  18 o 9.4458  2.0505 1.4023  0.3876  1.4022  0.4152  1.4030  1.0819  10.649  2.0225 8.2430  3.5677 2.405667       4.101071  
1 1 1 -25 19  1  o 18.009  2.2507 0.0000  0.0000  ?       ?       3.7935  0.8106  ?       ?      18.009  2.2507 ?              ?         
1 1 1 -25 19  2  o 10.831  1.6325 1.2778  0.3536  1.2778  0.3536  ?       ?       10.831  1.6325 ?       ?      ?              ?         
1 1 1 -25 19  3  o 8.3945  1.5080 1.0435  0.3180  1.3824  0.3555  -0.3162 0.7120  11.298  1.5731 5.4905  2.5733 5.807821       3.016000  
1 1 1 -25 19  4  o 19.710  1.2730 4.0959  0.5018  4.0959  0.5018  ?       ?       19.710  1.2730 ?       ?      ?              ?         
1 1 1 -25 19  6  o 17.588  2.3094 0.0000  0.0000  ?       ?       3.6471  0.8124  ?       ?      17.588  2.3094 ?              ?         
1 1 1 -25 19  7  o 18.482  2.1153 4.9359  0.6660  6.4188  0.8544  2.6390  1.0633  24.079  1.7741 12.886  3.8406 11.19350       4.230613  
1 1 1 -25 19  8  o 8.8576  1.5737 1.1813  0.3391  1.5308  0.3822  -0.1086 0.7344  11.843  1.6138 5.8720  2.7022 5.971135       3.147415  
1 1 1 -25 19  9  o 4.5187  1.5598 -0.3876 0.2914  -0.4179 0.3155  -0.2116 0.7597  3.2845  1.5868 5.7529  2.6859 -2.468413      3.119605  
1 1 1 -25 19  10 o 5.8297  1.9519 -0.7457 0.6163  0.4534  0.9407  -1.6472 0.8157  7.2428  3.2195 4.4166  2.2076 2.826227       3.903719  
1 1 1 -25 19  11 o 24.873  3.0101 0.0000  0.0000  ?       ?       8.3260  1.4974  ?       ?      24.873  3.0101 ?              ?         
1 1 1 -25 19  12 o 5.1246  2.2082 0.1194  0.4110  0.1194  0.4110  ?       ?       5.1246  2.2082 ?       ?      ?              ?         
1 1 1 -25 19  13 o 6.7161  3.0130 0.0000  0.0000  ?       ?       0.3971  0.8409  ?       ?      6.7161  3.0130 ?              ?         
1 1 1 -25 19  14 o 11.157  1.7082 2.0311  0.4076  2.5839  0.4787  0.5745  0.7770  15.271  1.5673 7.0439  3.0357 8.226680       3.416470  
1 1 1 -25 19  15 o 9.0109  1.7300 1.3774  0.4249  1.7096  0.4586  -0.6407 1.1303  12.094  1.8959 5.9279  2.8942 6.165987       3.459923  
1 1 1 -25 19  16 o 20.459  1.8758 5.1692  0.6297  4.7471  0.7086  6.7544  1.3731  20.222  1.7521 20.697  3.3173 -0.4751015     3.751577  
1 1 1 -25 19  17 o 7.9075  1.6352 1.0264  0.4222  1.5200  0.4557  -1.9718 1.1230  10.944  2.1587 4.8709  2.4567 6.073123       3.270335  
1 1 1 -25 20  1  o 16.028  1.2753 2.0838  0.3360  1.5686  0.3687  4.6128  0.8168  12.026  1.5328 20.031  2.0388 -8.004932      2.550680  
1 1 1 -25 20  2  o 7.7129  1.4185 0.8269  0.3253  1.2791  0.3618  -1.0796 0.7430  10.782  1.6781 4.6442  2.2876 6.137432       2.837076  
1 1 1 -25 20  3  o 11.552  1.7703 1.5607  0.3318  1.4945  0.3703  1.8307  0.7476  11.716  1.5802 11.387  3.1684 0.3293047      3.540615  
1 1 1 -25 20  4  o 16.689  1.3554 3.0035  0.3824  2.8751  0.4351  3.4384  0.8011  16.450  1.3226 16.928  2.3662 -0.4777088     2.710721  
1 1 1 -25 20  5  o 8.9784  1.9681 1.1352  0.3591  1.2013  0.3839  0.6725  1.0157  10.165  1.9580 7.7915  3.4146 2.373682       3.936120  
1 1 1 -25 20  6  o 23.104  1.3289 6.1901  0.5873  7.6427  0.8055  4.5415  0.8581  26.547  1.5171 19.662  2.1822 6.885149       2.657728  
1 1 1 -25 20  7  o 15.022  2.6829 0.0000  0.0000  ?       ?       2.8898  0.7770  ?       ?      15.022  2.6829 ?              ?         
1 1 1 -25 20  8  o 18.121  1.2912 3.4908  0.4679  3.4908  0.4679  ?       ?       18.121  1.2912 ?       ?      ?              ?         
1 1 1 -25 20  9  o 6.6119  2.2114 -0.3402 0.7469  -0.9722 0.9568  0.6453  1.1948  5.4240  2.6515 7.7998  3.5400 -2.375875      4.422878  
1 1 1 -25 20  10 o 18.631  1.4131 4.0529  0.4689  4.1305  0.5584  3.8671  0.8638  19.557  1.4275 17.706  2.4392 1.850788       2.826255  
1 1 1 -25 20  11 o 6.6729  1.4088 0.4539  0.3373  1.0960  0.3774  -2.0938 0.7517  9.5151  2.0420 3.8306  1.9415 5.684459       2.817641  
1 1 1 -25 20  12 o 4.1261  1.4651 -0.8956 0.3715  -0.9778 0.4219  -0.6116 0.7839  3.1624  1.5812 5.0898  2.4669 -1.927407      2.930155  
1 1 1 -25 20  13 o 9.1728  1.4203 1.4342  0.3535  1.9467  0.3876  -1.1011 0.8620  13.384  1.4480 4.9621  2.4439 8.421535       2.840683  
1 1 1 -25 20  14 o 11.698  1.7669 2.6201  0.5079  3.2820  0.5732  0.2019  1.0956  16.874  1.6985 6.5230  3.0988 10.35099       3.533751  
1 1 1 -25 20  15 o 17.446  2.3132 5.6098  0.7513  6.8899  0.9141  2.9440  1.3191  24.096  1.8968 10.797  4.2198 13.29809       4.626475  
1 1 1 -25 21  1  o 14.335  1.3607 2.1997  0.3901  2.1997  0.3901  ?       ?       14.335  1.3607 ?       ?      ?              ?         
1 1 1 -25 21  2  o 7.1542  1.7911 0.6491  0.3021  0.7173  0.3303  0.3013  0.7461  7.7075  2.0903 6.6008  2.9089 1.106763       3.582101  
1 1 1 -25 21  3  f 4.7347  2.3242 0.0000  0.0000  ?       ?       -0.9937 0.7524  ?       ?      4.7347  2.3242 ?              ?         
1 1 1 -25 21  4  o 18.911  1.8449 4.3789  0.5490  4.3147  0.6240  4.5987  1.1545  19.861  1.5711 17.962  3.3387 1.898867       3.689844  
1 1 1 -25 21  5  o 20.850  1.3226 4.6374  0.5515  4.6374  0.5515  ?       ?       20.850  1.3226 ?       ?      ?              ?         
1 1 1 -25 21  6  o 9.9200  1.9007 1.1440  0.3637  1.1440  0.3637  ?       ?       9.9200  1.9007 ?       ?      ?              ?         
1 1 1 -25 21  7  o 17.319  1.4369 3.2406  0.4977  3.2406  0.4977  ?       ?       17.319  1.4369 ?       ?      ?              ?         
1 1 1 -25 21  8  o 17.512  2.5468 3.8034  0.8325  2.2719  0.9665  8.2050  1.6386  11.622  3.6997 23.402  3.5010 -11.77947      5.093548  
1 1 1 -25 21  9  o 12.988  1.7776 2.8516  0.4375  3.5707  0.5136  0.9506  0.8351  18.088  1.4197 7.8887  3.2595 10.19939       3.555213  
1 1 1 -25 21  10 o 10.474  2.0130 1.3147  0.3558  1.1347  0.3922  2.1509  0.8454  9.5689  2.1061 11.379  3.4313 -1.810202      4.026052  
1 1 1 -25 21  11 o 15.797  1.3926 2.6952  0.4400  2.6952  0.4400  ?       ?       15.797  1.3926 ?       ?      ?              ?         
1 1 1 -25 21  12 o 7.4922  2.4442 0.7572  0.4203  0.7572  0.4203  ?       ?       7.4922  2.4442 ?       ?      ?              ?         
1 1 1 -25 21  13 o 9.6456  1.4683 1.6279  0.4615  2.4801  0.5102  -2.2098 1.0827  14.619  1.7450 4.6719  2.3620 9.947429       2.936641  
1 1 1 -25 21  14 o 10.065  1.5668 1.9602  0.4545  2.5139  0.4875  -1.7160 1.2562  14.828  1.6440 5.3018  2.6677 9.525877       3.133633  
1 1 1 -25 22  1  o 16.302  2.5095 0.0000  0.0000  ?       ?       3.3592  0.8182  ?       ?      16.302  2.5095 ?              ?         
1 1 1 -25 22  2  o 8.9936  1.5477 1.3479  0.3749  1.7588  0.4065  -0.9907 0.9698  12.602  1.6127 5.3853  2.6420 7.216561       3.095310  
1 1 1 -25 22  3  o 13.561  1.4002 1.9884  0.3798  1.9884  0.3798  ?       ?       13.561  1.4002 ?       ?      ?              ?         
1 1 1 -25 22  4  o 12.325  1.4337 1.6509  0.3534  1.6509  0.3534  ?       ?       12.325  1.4337 ?       ?      ?              ?         
1 1 1 -25 22  5  o 14.317  1.4144 2.2310  0.4050  2.2310  0.4050  ?       ?       14.317  1.4144 ?       ?      ?              ?         
1 1 1 -25 22  6  o 8.9368  2.2508 0.5433  0.6934  3.0230  1.0512  -1.3661 0.9224  13.027  3.8011 4.8462  2.4117 8.181048       4.501624  
1 1 1 -25 22  7  f 13.368  1.7362 3.6244  0.4968  4.3784  0.5473  0.0933  1.1844  20.049  1.3649 6.6881  3.1929 13.36054       3.472385  
1 1 1 -25 22  8  o 21.016  1.4555 4.8236  0.6118  4.8236  0.6118  ?       ?       21.016  1.4555 ?       ?      ?              ?         
1 1 1 -25 22  10 o 15.231  1.3796 2.5429  0.4203  2.5429  0.4203  ?       ?       15.231  1.3796 ?       ?      ?              ?         
1 1 1 -25 22  11 o 10.181  1.4962 1.9624  0.4594  2.6987  0.5009  -1.9323 1.1521  15.383  1.6282 4.9783  2.5106 10.40453       2.992391  
1 1 1 -25 22  12 o 11.520  2.1649 2.0775  0.4390  2.0484  0.4723  2.2622  1.1908  13.253  1.7818 9.7861  3.9463 3.466833       4.329899  
1 1 1 -25 23  1  o 10.095  1.4423 1.8119  0.4227  2.5664  0.4651  -1.7636 1.0125  15.288  1.5212 4.9018  2.4509 10.38624       2.884569  
1 1 1 -25 23  2  o 6.4893  1.5114 0.5431  0.3033  0.8468  0.3281  -1.2413 0.7953  8.3845  1.9850 4.5942  2.2798 3.790331       3.022860  
1 1 1 -25 23  4  o 11.528  2.3581 2.1358  0.6222  1.4135  0.9149  2.7574  0.8487  9.1649  3.5281 13.892  3.1297 -4.727242      4.716192  
1 1 1 -25 23  5  o 9.7690  2.5431 1.7217  0.7555  2.3122  0.9456  0.6795  1.2562  11.801  3.6431 7.7366  3.5493 4.064631       5.086173  
1 1 1 -25 23  7  f 9.2929  1.9880 1.2050  0.3568  1.1518  0.3974  1.4261  0.8103  9.5812  2.1295 9.0045  3.3575 0.5767241      3.975910  
1 1 1 -25 23  8  o 4.8710  1.6170 -0.0457 0.3303  0.0498  0.3582  -0.5880 0.8539  4.5336  2.0044 5.2083  2.5380 -0.6746364     3.234035  
1 1 1 -25 23  10 o 10.569  2.0034 1.8741  0.4186  1.9460  0.4486  1.3901  1.1642  12.964  1.7301 8.1749  3.6141 4.789227       4.006874  
1 1 1 -25 24  1  o 4.7154  2.3161 0.0000  0.0000  ?       ?       -0.7807 0.7490  ?       ?      4.7154  2.3161 ?              ?         
1 1 1 -25 24  2  o 6.0179  2.2622 0.4458  0.3693  0.4458  0.3693  ?       ?       6.0179  2.2622 ?       ?      ?              ?         
1 1 1 -25 24  3  o 8.3752  2.5500 1.3746  0.7282  1.0972  0.8746  2.0016  1.3151  7.8513  3.2950 8.8991  3.8927 -1.047784      5.100009  
1 1 1 -25 24  4  o 11.789  1.6225 1.5842  0.3825  1.5842  0.3825  ?       ?       11.789  1.6225 ?       ?      ?              ?         
1 1 1 -25 24  5  o 8.3772  3.2984 0.0000  0.0000  ?       ?       1.2484  0.8101  ?       ?      8.3772  3.2984 ?              ?         
1 1 1 -25 24  6  o 11.640  1.7066 1.5597  0.3973  1.5597  0.3973  ?       ?       11.640  1.7066 ?       ?      ?              ?         
1 1 1 -25 24  7  o 4.1084  2.0720 0.0000  0.0000  ?       ?       -1.7507 0.7944  ?       ?      4.1084  2.0720 ?              ?         
1 1 1 -25 24  8  o 9.1831  1.8076 1.4715  0.4069  1.6628  0.4369  0.2203  1.1174  11.847  1.8438 6.5192  3.1096 5.327824       3.615163  
1 1 1 -25 25  1  o 7.5150  2.3694 0.9916  0.7312  1.1400  0.8746  0.6468  1.3328  7.9156  3.3070 7.1144  3.3941 0.8012743      4.738832  
1 1 1 -25 25  2  o 8.6438  2.0754 0.9484  0.3548  0.9484  0.3548  ?       ?       8.6438  2.0754 ?       ?      ?              ?         
1 1 1 -25 25  3  o 13.435  3.2021 0.0000  0.0000  ?       ?       2.8620  0.8494  ?       ?      13.435  3.2021 ?              ?         
1 1 1 -24 -12 9  o 5.6871  0.8202 0.2359  0.1550  0.8709  0.2060  -0.5941 0.2355  9.0185  1.1419 2.3556  1.1778 6.662945       1.640450  
1 1 1 -24 -12 10 o 11.860  0.8051 1.3861  0.1829  1.0959  0.2231  1.9808  0.3194  10.143  1.0999 13.577  1.1761 -3.434179      1.610264  
1 1 1 -24 -12 11 o 3.7635  1.4983 0.1092  0.1689  0.1092  0.1689  ?       ?       3.7635  1.4983 ?       ?      ?              ?         
1 1 1 -24 -12 12 o 8.2482  0.9247 0.7418  0.1485  0.6450  0.1992  0.8628  0.2227  7.5741  1.3647 8.9223  1.2482 -1.348137      1.849408  
1 1 1 -24 -12 13 o 4.5388  1.6128 -1.5660 0.6340  -1.8274 1.0262  -1.4046 0.8063  4.7146  2.3761 4.3629  2.1815 0.3516541      3.225659  
1 1 1 -24 -11 4  o 11.586  0.8421 1.4563  0.1932  1.6425  0.2695  1.2594  0.2770  12.425  1.0843 10.748  1.2888 1.677753       1.684269  
1 1 1 -24 -11 5  o 8.6542  1.0625 0.8987  0.1685  1.0797  0.2187  0.6343  0.2644  10.084  1.0846 7.2246  1.8274 2.859094       2.125048  
1 1 1 -24 -11 6  o 12.012  1.2085 0.0000  0.0000  ?       ?       1.5522  0.2903  ?       ?      12.012  1.2085 ?              ?         
1 1 1 -24 -11 7  o 7.7871  0.9714 0.6590  0.1443  0.6058  0.1826  0.7474  0.2355  7.4953  1.2179 8.0789  1.5136 -0.5836687     1.942811  
1 1 1 -24 -11 8  o 3.1598  1.4752 0.0000  0.0000  ?       ?       -0.1520 0.2291  ?       ?      3.1598  1.4752 ?              ?         
1 1 1 -24 -11 9  o 10.066  1.1964 0.0000  0.0000  ?       ?       1.0905  0.2409  ?       ?      10.066  1.1964 ?              ?         
1 1 1 -24 -11 10 o 7.6384  1.0303 0.6702  0.1542  1.0894  0.2265  0.3079  0.2105  10.110  1.1200 5.1667  1.7297 4.943521       2.060657  
1 1 1 -24 -11 11 o 4.4509  1.0148 -0.0140 0.1449  -0.3951 0.1895  0.5229  0.2249  2.2699  1.1233 6.6319  1.6905 -4.361957      2.029692  
1 1 1 -24 -11 12 o 3.3280  1.4541 0.0023  0.1831  0.0023  0.1831  ?       ?       3.3280  1.4541 ?       ?      ?              ?         
1 1 1 -24 -11 13 o 2.3317  1.1636 0.0000  0.0000  ?       ?       -0.5357 0.2223  ?       ?      2.3317  1.1636 ?              ?         
1 1 1 -24 -11 14 o 6.9315  1.5283 0.5565  0.2062  0.5565  0.2062  ?       ?       6.9315  1.5283 ?       ?      ?              ?         
1 1 1 -24 -11 15 o 12.130  2.5647 2.5690  0.6527  3.1255  1.0771  2.2461  0.8205  12.684  3.8826 11.575  3.3519 1.108941       5.129318  
1 1 1 -24 -11 16 o 5.4686  2.5718 0.0000  0.0000  ?       ?       -0.1283 0.7299  ?       ?      5.4686  2.5718 ?              ?         
1 1 1 -24 -11 17 o 7.0847  2.2303 0.5963  0.6028  1.2989  1.0408  0.2416  0.7394  8.1057  3.5036 6.0638  2.7608 2.041977       4.460596  
1 1 1 -24 -10 2  f 8.4192  1.6481 0.0000  0.0000  ?       ?       0.8275  0.2676  ?       ?      8.4192  1.6481 ?              ?         
1 1 1 -24 -10 3  o 6.6737  2.0311 0.4837  0.5396  -0.2784 0.8746  0.9520  0.6856  5.6218  2.6981 7.7256  3.0368 -2.103804      4.062219  
1 1 1 -24 -10 4  f 7.3970  2.0922 0.0548  0.5411  2.1711  0.9278  -1.0359 0.6661  10.607  3.6314 4.1870  2.0789 6.420128       4.184325  
1 1 1 -24 -10 5  f 2.3257  0.8175 -0.4466 0.1438  -0.3963 0.1839  -0.5258 0.2306  2.2233  1.1018 2.4282  1.2080 -0.2048717     1.634993  
1 1 1 -24 -10 6  o 5.9763  1.8163 0.0000  0.0000  ?       ?       0.4163  0.2363  ?       ?      5.9763  1.8163 ?              ?         
1 1 1 -24 -10 7  o 4.1669  0.9935 0.0129  0.1462  0.4040  0.1926  -0.5183 0.2244  5.9379  1.5898 2.3960  1.1920 3.541866       1.987036  
1 1 1 -24 -10 8  o 10.014  1.1898 1.0667  0.2383  1.0667  0.2383  ?       ?       10.014  1.1898 ?       ?      ?              ?         
1 1 1 -24 -10 9  o 2.6706  1.2792 -0.2311 0.1942  -0.2311 0.1942  ?       ?       2.6706  1.2792 ?       ?      ?              ?         
1 1 1 -24 -10 10 o 5.1525  1.2254 0.2917  0.1481  0.2404  0.1935  0.3643  0.2301  4.7226  1.6547 5.5824  1.8080 -0.8597693     2.450871  
1 1 1 -24 -10 11 o 3.2372  1.0437 -0.1302 0.1461  -0.2313 0.1847  0.0383  0.2386  2.5791  1.2383 3.8953  1.6805 -1.316177      2.087457  
1 1 1 -24 -10 12 o 4.3350  1.6041 0.1845  0.1843  0.1845  0.1843  ?       ?       4.3350  1.6041 ?       ?      ?              ?         
1 1 1 -24 -10 13 o 10.822  0.8581 1.2315  0.1843  1.4590  0.2788  1.0550  0.2456  11.710  1.1906 9.9344  1.2362 1.776043       1.716290  
1 1 1 -24 -10 14 o 4.2735  1.6591 0.0000  0.0000  ?       ?       0.1559  0.2032  ?       ?      4.2735  1.6591 ?              ?         
1 1 1 -24 -10 15 o 5.0971  0.9826 0.0563  0.1698  -0.6465 0.2471  0.6850  0.2337  2.4039  1.2019 7.7903  1.5548 -5.386446      1.965233  
1 1 1 -24 -10 16 o 7.9971  1.6119 0.0000  0.0000  ?       ?       0.7342  0.2488  ?       ?      7.9971  1.6119 ?              ?         
1 1 1 -24 -10 17 o 5.9057  2.8609 -0.3191 1.0520  -0.3191 1.0520  ?       ?       5.9057  2.8609 ?       ?      ?              ?         
1 1 1 -24 -10 18 o 5.3514  1.8607 -0.9782 0.6061  0.4043  1.0287  -1.7136 0.7502  6.7184  3.1323 3.9843  2.0095 2.734073       3.721448  
1 1 1 -24 -10 19 o 6.5644  2.1441 0.0189  0.6176  1.3723  1.0803  -0.6382 0.7527  8.2409  3.5659 4.8879  2.3820 3.353040       4.288283  
1 1 1 -24 -9  1  o 11.626  0.8471 1.4654  0.1933  1.7840  0.2753  1.1555  0.2715  12.971  1.0613 10.280  1.3207 2.691169       1.694283  
1 1 1 -24 -9  2  o 14.172  1.1050 2.1240  0.3132  2.1240  0.3132  ?       ?       14.172  1.1050 ?       ?      ?              ?         
1 1 1 -24 -9  3  o 9.6532  1.0977 0.9783  0.2119  0.9783  0.2119  ?       ?       9.6532  1.0977 ?       ?      ?              ?         
1 1 1 -24 -9  4  o 5.6869  1.1010 0.3209  0.1409  0.1187  0.1804  0.6371  0.2255  3.9163  1.5518 7.4575  1.5623 -3.541198      2.201997  
1 1 1 -24 -9  5  o 4.9486  1.6680 0.2723  0.1957  0.2723  0.1957  ?       ?       4.9486  1.6680 ?       ?      ?              ?         
1 1 1 -24 -9  6  o 7.8629  2.1818 0.5110  0.5699  1.8451  0.8915  -0.4108 0.7410  10.440  3.5596 5.2862  2.5241 5.153412       4.363686  
1 1 1 -24 -9  7  o 11.704  2.3267 1.9366  0.5934  3.1327  0.9504  1.1723  0.7597  14.621  3.3245 8.7874  3.2562 5.833200       4.653444  
1 1 1 -24 -9  8  o 7.4605  1.4697 0.6199  0.2115  0.6199  0.2115  ?       ?       7.4605  1.4697 ?       ?      ?              ?         
1 1 1 -24 -9  9  f 11.829  0.8187 1.4723  0.1933  1.5893  0.2757  1.3591  0.2711  12.310  1.1199 11.348  1.1946 0.9627113      1.637450  
1 1 1 -24 -9  11 o 11.566  0.8555 1.3132  0.1885  2.0639  0.3121  0.8819  0.2366  14.034  1.1121 9.0976  1.3002 4.935987       1.710904  
1 1 1 -24 -9  12 o 13.740  0.8469 1.9939  0.2325  2.0960  0.3303  1.8935  0.3274  14.105  1.1708 13.375  1.2239 0.7301188      1.693743  
1 1 1 -24 -9  13 o 3.0596  1.0144 -0.2734 0.1684  -0.0365 0.2260  -0.5693 0.2525  3.5632  1.5816 2.5561  1.2706 1.007168       2.028773  
1 1 1 -24 -9  14 o 8.2715  1.1418 0.7789  0.1837  0.5600  0.2585  1.0020  0.2610  6.8896  1.8405 9.6535  1.3517 -2.763917      2.283574  
1 1 1 -24 -9  15 o 5.2025  1.8721 0.0000  0.0000  ?       ?       0.2938  0.2492  ?       ?      5.2025  1.8721 ?              ?         
1 1 1 -24 -9  16 o 5.0889  1.3218 0.2465  0.1829  0.1030  0.2439  0.4309  0.2765  4.1943  1.7489 5.9835  1.9824 -1.789227      2.643581  
1 1 1 -24 -9  18 o 9.0673  1.7608 0.0000  0.0000  ?       ?       0.9508  0.3079  ?       ?      9.0673  1.7608 ?              ?         
1 1 1 -24 -9  19 o 4.7209  2.3294 0.0000  0.0000  ?       ?       -0.9625 0.8001  ?       ?      4.7209  2.3294 ?              ?         
1 1 1 -24 -9  20 o 5.7357  1.9731 -0.6128 0.6315  0.5904  1.1134  -1.1836 0.7668  7.0403  3.2732 4.4312  2.2043 2.609120       3.946231  
1 1 1 -24 -9  21 o 7.5131  2.3266 0.3620  0.6503  2.3365  1.1690  -0.5228 0.7826  9.9422  3.9472 5.0840  2.4643 4.858138       4.653295  
1 1 1 -24 -8  1  o 12.379  1.1131 1.6152  0.2756  1.6152  0.2756  ?       ?       12.379  1.1131 ?       ?      ?              ?         
1 1 1 -24 -8  3  o 6.1264  1.7405 0.0690  0.1757  -0.0050 0.1813  1.2037  0.7099  3.3228  1.4495 8.9299  3.1649 -5.607028      3.481078  
1 1 1 -24 -8  6  o 13.921  0.7502 2.0174  0.2084  1.9744  0.2845  2.0671  0.3062  13.776  1.0326 14.065  1.0885 -0.2892942     1.500385  
1 1 1 -24 -8  7  o 6.5960  1.5512 0.4908  0.2014  0.4908  0.2014  ?       ?       6.5960  1.5512 ?       ?      ?              ?         
1 1 1 -24 -8  8  o 6.6429  1.8801 -0.2475 0.5323  -2.2501 0.8149  1.2433  0.7030  4.0263  2.0366 9.2595  3.1610 -5.233225      3.760293  
1 1 1 -24 -8  9  o 11.110  2.5312 1.8793  0.6308  2.4308  1.0085  1.5248  0.8084  12.224  3.7601 9.9966  3.3897 2.227013       5.062409  
1 1 1 -24 -8  10 o 10.693  0.8714 1.2032  0.1856  1.3571  0.2703  1.0658  0.2553  11.357  1.1902 10.029  1.2730 1.327960       1.742711  
1 1 1 -24 -8  11 o 14.805  0.8120 2.2956  0.2399  2.0925  0.3333  2.5138  0.3455  14.106  1.1815 15.503  1.1144 -1.396987      1.624095  
1 1 1 -24 -8  12 o 6.6195  1.2298 0.4865  0.1691  0.3255  0.2244  0.6980  0.2572  5.4143  1.7859 7.8248  1.6913 -2.410418      2.459608  
1 1 1 -24 -8  13 o 3.5762  1.1317 -0.1343 0.1744  -0.3257 0.2369  0.0924  0.2578  2.8538  1.3780 4.2986  1.7957 -1.444825      2.263474  
1 1 1 -24 -8  14 o 9.9330  1.1468 1.0270  0.2091  1.8572  0.3393  0.5185  0.2655  13.222  1.2829 6.6441  1.9012 6.577625       2.293559  
1 1 1 -24 -8  16 o 7.7043  1.3503 0.7008  0.2073  0.7197  0.2939  0.6820  0.2923  7.8166  1.8966 7.5919  1.9224 0.2246585      2.700533  
1 1 1 -24 -8  17 o 2.9731  1.4644 -0.5527 0.3054  -0.5527 0.3054  ?       ?       2.9731  1.4644 ?       ?      ?              ?         
1 1 1 -24 -8  18 o 4.6506  1.3673 0.0804  0.2277  0.3353  0.3169  -0.1918 0.3274  5.5276  2.0909 3.7735  1.7623 1.754173       2.734555  
1 1 1 -24 -8  19 o 8.8676  1.3673 0.9334  0.2350  0.8830  0.3171  0.9948  0.3500  8.6282  1.8896 9.1069  1.9768 -0.4787045     2.734627  
1 1 1 -24 -8  20 o 5.9755  1.9746 -0.0935 0.6041  -1.0020 1.1021  0.2968  0.7223  5.6169  2.7664 6.3341  2.8182 -0.7171903     3.949109  
1 1 1 -24 -8  21 o 8.5643  2.4475 1.4300  0.6497  1.3852  1.1416  1.4514  0.7901  8.1559  3.5957 8.9728  3.3214 -0.8168974     4.894997  
1 1 1 -24 -8  22 o 7.4772  2.1291 0.3733  0.6987  -2.5317 1.1836  1.9274  0.8657  4.7559  2.4159 10.199  3.5065 -5.442648      4.258146  
1 1 1 -24 -7  1  o 9.6688  0.8693 0.9963  0.1665  1.0359  0.2238  0.9472  0.2491  9.9292  1.1270 9.4085  1.3240 0.5207939      1.738696  
1 1 1 -24 -7  2  f 8.3019  1.0507 0.7948  0.1686  1.3783  0.2459  0.2766  0.2317  11.491  1.0700 5.1129  1.8086 6.377958       2.101373  
1 1 1 -24 -7  3  o 11.207  0.7895 1.3253  0.1751  1.4104  0.2365  1.2223  0.2603  11.651  1.0151 10.762  1.2095 0.8891201      1.579032  
1 1 1 -24 -7  4  o 7.4971  1.2383 0.5939  0.1857  0.5939  0.1857  ?       ?       7.4971  1.2383 ?       ?      ?              ?         
1 1 1 -24 -7  6  o 2.7592  1.3063 -0.2049 0.1932  -0.2049 0.1932  ?       ?       2.7592  1.3063 ?       ?      ?              ?         
1 1 1 -24 -7  7  o 17.386  1.1802 0.0000  0.0000  ?       ?       3.1654  0.4104  ?       ?      17.386  1.1802 ?              ?         
1 1 1 -24 -7  8  o 8.2700  1.0631 0.7535  0.1701  0.6095  0.2418  0.8944  0.2393  7.3401  1.6821 9.1999  1.3004 -1.859807      2.126173  
1 1 1 -24 -7  9  o 11.665  1.2457 1.4314  0.2906  1.4314  0.2906  ?       ?       11.665  1.2457 ?       ?      ?              ?         
1 1 1 -24 -7  10 o 7.2311  2.1816 0.2679  0.5824  1.1142  0.8955  -0.3523 0.7666  8.8343  3.4713 5.6280  2.6436 3.206364       4.363286  
1 1 1 -24 -7  11 o 6.6846  2.1522 0.0461  0.6202  0.4097  0.9843  -0.1934 0.7988  7.3958  3.2902 5.9733  2.7753 1.422474       4.304421  
1 1 1 -24 -7  12 o 7.4875  1.0188 0.5309  0.2036  1.4223  0.2973  -0.2563 0.2794  11.610  1.2803 3.3651  1.5851 8.244749       2.037546  
1 1 1 -24 -7  13 o 9.0864  1.6737 0.0000  0.0000  ?       ?       0.9255  0.2928  ?       ?      9.0864  1.6737 ?              ?         
1 1 1 -24 -7  15 o 12.605  1.0962 1.7036  0.2689  1.2360  0.3604  2.2905  0.4037  10.573  1.7043 14.636  1.3792 -4.063434      2.192446  
1 1 1 -24 -7  16 o 11.662  1.0500 1.4550  0.2412  1.1464  0.3248  1.8343  0.3601  10.236  1.5866 13.088  1.3757 -2.852461      2.099985  
1 1 1 -24 -7  18 o 16.595  0.9542 2.8853  0.3131  3.5428  0.4828  2.4083  0.4113  18.210  1.3257 14.979  1.3728 3.230796       1.908413  
1 1 1 -24 -7  19 o 14.423  1.0434 2.2611  0.2953  2.8711  0.4352  1.7406  0.4020  16.331  1.3324 12.515  1.6060 3.815351       2.086780  
1 1 1 -24 -7  20 o 13.282  1.0773 1.8875  0.2811  1.5537  0.3602  2.4067  0.4493  11.836  1.5218 14.728  1.5253 -2.891685      2.154588  
1 1 1 -24 -7  21 o 9.4229  2.3141 0.5622  0.6329  3.3352  1.1400  -0.6732 0.7609  13.815  3.9350 5.0306  2.4362 8.784679       4.628111  
1 1 1 -24 -7  22 o 4.8803  1.7413 -1.4851 0.6552  -0.8399 1.1803  -1.7725 0.7877  5.6983  2.8159 4.0623  2.0492 1.636008       3.482557  
1 1 1 -24 -7  23 o 7.3157  2.3079 -0.3394 0.6986  2.6059  1.2400  -1.7088 0.8455  10.334  4.0771 4.2974  2.1640 6.036464       4.615777  
1 1 1 -24 -6  1  o 9.0133  0.9440 0.8929  0.1589  1.1858  0.2265  0.6095  0.2228  10.666  1.0618 7.3604  1.5612 3.305713       1.888079  
1 1 1 -24 -6  2  o 10.550  0.8318 1.1831  0.1723  1.4103  0.2414  0.9472  0.2460  11.652  1.0358 9.4478  1.3017 2.204137       1.663526  
1 1 1 -24 -6  3  o 3.3994  1.0123 -0.1532 0.1364  -0.4104 0.1790  0.2024  0.2105  2.1697  1.0774 4.6291  1.7142 -2.459386      2.024625  
1 1 1 -24 -6  4  o 7.1373  1.0490 0.5785  0.1470  0.7473  0.2005  0.3826  0.2161  8.4476  1.1867 5.8271  1.7301 2.620544       2.097974  
1 1 1 -24 -6  6  o 24.040  1.2828 0.0000  0.0000  ?       ?       6.0944  0.6168  ?       ?      24.040  1.2828 ?              ?         
1 1 1 -24 -6  7  o 7.9759  1.1894 0.7138  0.1840  0.8029  0.2652  0.6311  0.2555  8.4967  1.6188 7.4551  1.7430 1.041588       2.378777  
1 1 1 -24 -6  8  o 6.9041  1.1309 0.4964  0.1644  0.2540  0.2160  0.8302  0.2535  4.9800  1.7478 8.8281  1.4357 -3.848141      2.261870  
1 1 1 -24 -6  9  o 12.694  0.8663 1.6843  0.2193  1.8633  0.3164  1.5187  0.3042  13.361  1.1841 12.027  1.2649 1.334303       1.732604  
1 1 1 -24 -6  11 f 12.168  0.9191 1.5193  0.2202  1.2141  0.2883  1.9471  0.3413  10.716  1.3450 13.619  1.2531 -2.903646      1.838241  
1 1 1 -24 -6  12 o 5.1695  1.7541 -0.8961 0.5727  -2.8504 1.0746  -0.1208 0.6769  4.6216  2.3379 5.7175  2.6156 -1.095830      3.508174  
1 1 1 -24 -6  13 o 7.5541  2.0372 0.0000  0.0000  ?       ?       0.6722  0.3149  ?       ?      7.5541  2.0372 ?              ?         
1 1 1 -24 -6  14 o 11.167  1.0776 1.3542  0.2381  1.5275  0.3319  1.1703  0.3419  11.980  1.3852 10.355  1.6510 1.624617       2.155129  
1 1 1 -24 -6  15 o 13.591  2.1254 2.2583  0.3725  2.7116  1.1464  2.2048  0.3939  12.779  4.0249 14.404  1.3673 -1.625435      4.250831  
1 1 1 -24 -6  16 o 6.5312  1.5359 0.4863  0.2348  0.3948  0.3142  0.6022  0.3535  5.9761  2.1070 7.0862  2.2354 -1.110160      3.071884  
1 1 1 -24 -6  17 o 10.921  1.5694 1.2991  0.3428  1.2991  0.3428  ?       ?       10.921  1.5694 ?       ?      ?              ?         
1 1 1 -24 -6  18 o 6.9118  2.2399 0.0000  0.0000  ?       ?       0.5789  0.3531  ?       ?      6.9118  2.2399 ?              ?         
1 1 1 -24 -6  20 o 4.7680  2.0982 0.0000  0.0000  ?       ?       0.0416  0.3868  ?       ?      4.7680  2.0982 ?              ?         
1 1 1 -24 -6  22 o 10.294  2.2780 0.7736  0.6342  3.9282  1.1715  -0.5342 0.7543  15.413  3.8157 5.1759  2.4893 10.23655       4.555921  
1 1 1 -24 -6  23 o 5.9062  2.7702 0.0000  0.0000  ?       ?       0.0391  0.8310  ?       ?      5.9062  2.7702 ?              ?         
1 1 1 -24 -6  24 o 7.2286  2.2544 0.7493  0.7019  -0.2636 1.2239  1.2457  0.8568  6.2208  3.0326 8.2364  3.3366 -2.015538      4.508875  
1 1 1 -24 -5  1  o 7.6936  1.5077 0.0000  0.0000  ?       ?       0.6549  0.2237  ?       ?      7.6936  1.5077 ?              ?         
1 1 1 -24 -5  2  o 2.4561  1.2119 0.0000  0.0000  ?       ?       -0.4489 0.2166  ?       ?      2.4561  1.2119 ?              ?         
1 1 1 -24 -5  3  o 3.2556  1.4746 0.0000  0.0000  ?       ?       -0.0848 0.2062  ?       ?      3.2556  1.4746 ?              ?         
1 1 1 -24 -5  4  o 18.957  0.8831 3.7327  0.3292  3.9557  0.5205  3.5840  0.4251  19.355  1.3445 18.558  1.1453 0.7963123      1.766207  
1 1 1 -24 -5  5  o 17.842  0.9593 3.1177  0.3292  4.3050  0.5689  2.5204  0.4036  20.181  1.4096 15.503  1.3015 4.677633       1.918576  
1 1 1 -24 -5  6  o 10.746  1.2663 0.0000  0.0000  ?       ?       1.2051  0.2722  ?       ?      10.746  1.2663 ?              ?         
1 1 1 -24 -5  7  o 8.4424  1.6365 0.0000  0.0000  ?       ?       0.7845  0.2665  ?       ?      8.4424  1.6365 ?              ?         
1 1 1 -24 -5  9  o 14.447  0.8951 2.1681  0.2578  2.2846  0.3836  2.0721  0.3481  14.784  1.2972 14.109  1.2336 0.6750154      1.790167  
1 1 1 -24 -5  10 o 7.4733  1.2947 0.6309  0.1922  0.6511  0.2686  0.6098  0.2750  7.6108  1.7922 7.3358  1.8689 0.2749729      2.589364  
1 1 1 -24 -5  11 o 13.095  1.2733 1.7890  0.3335  1.7890  0.3335  ?       ?       13.095  1.2733 ?       ?      ?              ?         
1 1 1 -24 -5  13 o 4.8482  1.6912 -1.3016 0.5806  -2.3324 1.0383  -0.8326 0.7004  4.8589  2.4407 4.8376  2.3417 0.2129173E-01  3.382435  
1 1 1 -24 -5  14 f 7.3097  1.4420 0.6065  0.2343  0.9127  0.3378  0.3226  0.3253  8.9178  1.9476 5.7017  2.1270 3.216085       2.883929  
1 1 1 -24 -5  16 o 3.4305  1.6593 0.0000  0.0000  ?       ?       -0.4745 0.3489  ?       ?      3.4305  1.6593 ?              ?         
1 1 1 -24 -5  17 o 15.678  1.5516 1.9716  0.3807  1.5135  0.4113  4.7076  1.0053  11.711  1.7560 19.645  2.5585 -7.933928      3.103167  
1 1 1 -24 -5  18 o 10.619  2.0686 0.0000  0.0000  ?       ?       1.3247  0.4236  ?       ?      10.619  2.0686 ?              ?         
1 1 1 -24 -5  20 o 19.336  1.3828 4.0124  0.5348  4.0124  0.5348  ?       ?       19.336  1.3828 ?       ?      ?              ?         
1 1 1 -24 -5  21 o 8.9304  1.6161 0.9930  0.2867  0.9453  0.3733  1.0615  0.4477  8.7761  2.1426 9.0847  2.4200 -0.3085976     3.232212  
1 1 1 -24 -5  22 o 8.9089  1.4917 0.8990  0.2884  0.4160  0.3698  1.6485  0.4607  5.9875  2.2606 11.830  1.9469 -5.842721      2.983444  
1 1 1 -24 -5  23 o 9.0924  2.4001 -0.2632 0.7239  3.9161  1.3175  -2.0710 0.8665  13.957  4.2986 4.2283  2.1363 9.728212       4.800197  
1 1 1 -24 -5  24 o 10.923  2.3759 2.4096  0.7415  0.8302  1.2376  3.2941  0.9262  7.3858  3.4404 14.460  3.2777 -7.074275      4.751810  
1 1 1 -24 -4  1  o 8.4836  1.8902 0.2956  0.5898  -2.3953 0.9270  2.1259  0.7645  4.3882  2.2155 12.579  3.0631 -8.190819      3.780362  
1 1 1 -24 -4  2  o 6.3364  1.6792 0.0000  0.0000  ?       ?       0.4508  0.2163  ?       ?      6.3364  1.6792 ?              ?         
1 1 1 -24 -4  3  o 5.7555  1.2531 0.3577  0.1676  0.5064  0.2324  0.1964  0.2420  6.7254  1.7207 4.7855  1.8221 1.939923       2.506195  
1 1 1 -24 -4  4  o 10.673  1.3198 0.0000  0.0000  ?       ?       1.1928  0.2817  ?       ?      10.673  1.3198 ?              ?         
1 1 1 -24 -4  5  o 8.8872  1.4142 0.8351  0.2514  0.8351  0.2514  ?       ?       8.8872  1.4142 ?       ?      ?              ?         
1 1 1 -24 -4  6  o 17.445  0.9605 3.1668  0.3327  3.5789  0.5093  2.8601  0.4394  18.405  1.3837 16.485  1.3327 1.919891       1.921084  
1 1 1 -24 -4  7  o 12.499  1.0001 1.6733  0.2464  1.9029  0.3399  1.4191  0.3576  13.485  1.2605 11.513  1.5532 1.971215       2.000281  
1 1 1 -24 -4  8  o 22.257  1.3610 0.0000  0.0000  ?       ?       5.2178  0.6058  ?       ?      22.257  1.3610 ?              ?         
1 1 1 -24 -4  9  o 6.3189  2.0163 0.0000  0.0000  ?       ?       0.4492  0.2870  ?       ?      6.3189  2.0163 ?              ?         
1 1 1 -24 -4  10 o 12.624  0.9265 1.6234  0.2304  1.3331  0.2986  2.0503  0.3621  11.264  1.3255 13.985  1.2948 -2.720642      1.852924  
1 1 1 -24 -4  11 o 18.838  0.9397 3.5947  0.3461  4.4206  0.5674  3.1051  0.4368  20.456  1.3868 17.220  1.2684 3.236614       1.879344  
1 1 1 -24 -4  12 o 2.9073  1.4460 0.0000  0.0000  ?       ?       -0.7531 0.3291  ?       ?      2.9073  1.4460 ?              ?         
1 1 1 -24 -4  13 o 18.564  1.3382 3.6214  0.4968  3.6214  0.4968  ?       ?       18.564  1.3382 ?       ?      ?              ?         
1 1 1 -24 -4  14 o 10.910  2.5142 1.3917  0.6186  2.7269  1.1150  0.7978  0.7436  13.600  3.8974 8.2209  3.1774 5.378824       5.028481  
1 1 1 -24 -4  15 f 3.1346  1.0953 -0.7275 0.2519  -0.6853 0.3436  -0.7766 0.3705  3.1043  1.5304 3.1650  1.5673 -0.6072617E-01 2.190572  
1 1 1 -24 -4  17 o 9.5611  2.4549 0.0000  0.0000  ?       ?       1.1335  0.4718  ?       ?      9.5611  2.4549 ?              ?         
1 1 1 -24 -4  18 o 5.4448  1.6102 0.1365  0.2818  -0.0007 0.3472  0.4015  0.4825  4.5151  1.9873 6.3745  2.5342 -1.859437      3.220472  
1 1 1 -24 -4  19 o 15.945  1.4602 2.7324  0.4657  2.7324  0.4657  ?       ?       15.945  1.4602 ?       ?      ?              ?         
1 1 1 -24 -4  20 o 3.5918  1.7600 0.0000  0.0000  ?       ?       -0.6856 0.4282  ?       ?      3.5918  1.7600 ?              ?         
1 1 1 -24 -4  21 o 11.507  1.4490 1.5830  0.3400  3.0702  0.5112  0.4029  0.4554  16.790  1.5224 6.2243  2.4660 10.56592       2.898067  
1 1 1 -24 -4  23 o 9.8763  2.6728 1.4267  0.7093  3.1933  1.3062  0.6879  0.8447  12.369  4.3019 7.3830  3.1732 4.986407       5.345660  
1 1 1 -24 -4  24 o 20.211  2.6865 0.0000  0.0000  ?       ?       5.6322  1.0859  ?       ?      20.211  2.6865 ?              ?         
1 1 1 -24 -4  25 o 8.1883  2.2691 1.0348  0.7555  -1.7499 1.4103  2.1557  0.8947  5.5781  2.8069 10.799  3.5660 -5.220414      4.538194  
1 1 1 -24 -3  1  o 11.928  1.7086 1.6384  0.2635  1.6293  0.2806  1.7064  0.7666  12.554  1.1177 11.303  3.2293 1.250401       3.417206  
1 1 1 -24 -3  2  o 11.105  2.2548 1.4139  0.5838  2.8996  0.9528  0.5211  0.7386  14.783  3.3062 7.4265  3.0668 7.356856       4.509530  
1 1 1 -24 -3  3  o 19.667  1.2568 0.0000  0.0000  ?       ?       4.0483  0.4943  ?       ?      19.667  1.2568 ?              ?         
1 1 1 -24 -3  4  o 17.302  0.8440 3.0905  0.2902  3.3189  0.4409  2.9159  0.3856  17.837  1.2360 16.766  1.1498 1.071306       1.688092  
1 1 1 -24 -3  6  o 10.559  0.9909 1.1738  0.2083  1.3011  0.2956  1.0481  0.2937  11.157  1.3246 9.9622  1.4741 1.194397       1.981765  
1 1 1 -24 -3  7  o 24.215  1.1788 6.2774  0.5706  6.2042  0.7934  6.3559  0.8213  24.088  1.6468 24.342  1.6870 -0.2537861     2.357563  
1 1 1 -24 -3  8  o 10.363  1.2571 1.0664  0.2461  0.3919  0.3081  2.2550  0.4090  6.0669  2.0915 14.659  1.3952 -8.592101      2.514102  
1 1 1 -24 -3  9  o 14.887  0.9622 2.2726  0.2834  2.7660  0.4367  1.9133  0.3726  16.264  1.3425 13.511  1.3789 2.753370       1.924472  
1 1 1 -24 -3  10 o 11.540  1.2049 1.4067  0.2612  0.9603  0.3433  2.0199  0.4024  9.2351  1.9224 13.845  1.4532 -4.609838      2.409808  
1 1 1 -24 -3  11 o 5.0981  2.0856 0.0000  0.0000  ?       ?       0.1589  0.3383  ?       ?      5.0981  2.0856 ?              ?         
1 1 1 -24 -3  12 o 18.835  0.9177 3.6209  0.3413  3.1875  0.4420  4.2610  0.5372  17.491  1.2636 20.179  1.3312 -2.687574      1.835421  
1 1 1 -24 -3  13 o 3.8423  1.8324 0.0000  0.0000  ?       ?       -0.4064 0.3875  ?       ?      3.8423  1.8324 ?              ?         
1 1 1 -24 -3  14 o 5.7449  1.5041 0.1661  0.2606  -0.2023 0.3422  0.6746  0.4021  3.9666  1.8328 7.5233  2.3854 -3.556770      3.008233  
1 1 1 -24 -3  15 o 5.9385  1.9941 -0.6229 0.6214  -0.1111 0.9883  -0.9577 0.7992  6.7804  3.1260 5.0965  2.4766 1.683849       3.988135  
1 1 1 -24 -3  16 o 3.0960  1.5371 -0.7980 0.3637  -0.7980 0.3637  ?       ?       3.0960  1.5371 ?       ?      ?              ?         
1 1 1 -24 -3  17 o 6.4640  1.6728 0.4521  0.2859  0.5423  0.3640  0.3067  0.4619  6.8595  2.2747 6.0684  2.4533 0.7910876      3.345589  
1 1 1 -24 -3  18 o 8.2980  1.6447 0.8306  0.2813  0.7673  0.3699  0.9174  0.4332  7.9794  2.2317 8.6166  2.4165 -0.6372128     3.289355  
1 1 1 -24 -3  19 o 4.7306  1.5211 -0.2838 0.3184  -0.6140 0.4099  0.2185  0.5055  3.6038  1.7565 5.8575  2.4839 -2.253695      3.042225  
1 1 1 -24 -3  21 o 5.3432  1.5724 0.1397  0.2920  0.4130  0.4206  -0.1146 0.4057  6.2012  2.3910 4.4852  2.0428 1.716003       3.144877  
1 1 1 -24 -3  22 o 9.4603  2.4219 0.0000  0.0000  ?       ?       1.1366  0.4602  ?       ?      9.4603  2.4219 ?              ?         
1 1 1 -24 -3  23 o 13.905  1.7625 2.2217  0.4902  2.2217  0.4902  ?       ?       13.905  1.7625 ?       ?      ?              ?         
1 1 1 -24 -3  24 f 9.5964  2.7333 1.6017  0.7409  2.5002  1.4046  1.2554  0.8721  10.449  4.2579 8.7441  3.4283 1.704523       5.466542  
1 1 1 -24 -3  25 o 7.3963  2.3850 0.7292  0.6967  1.5474  1.3473  0.4305  0.8140  8.2599  3.7516 6.5326  2.9459 1.727300       4.769977  
1 1 1 -24 -2  1  o 13.093  1.3113 0.0000  0.0000  ?       ?       1.8010  0.3434  ?       ?      13.093  1.3113 ?              ?         
1 1 1 -24 -2  2  o 15.736  0.8293 2.5716  0.2608  2.6039  0.3644  2.5377  0.3735  15.848  1.1497 15.623  1.1954 0.2250605      1.658547  
1 1 1 -24 -2  3  o 18.449  1.7935 3.9666  0.6565  3.9928  0.9891  3.9460  0.8778  18.331  2.6980 18.568  2.3637 -0.2374287     3.586929  
1 1 1 -24 -2  4  o 6.3800  1.2625 0.4072  0.1957  0.0622  0.2705  0.7861  0.2835  4.3407  1.8276 8.4193  1.7423 -4.078615      2.525050  
1 1 1 -24 -2  5  o 18.205  1.2592 3.4393  0.4585  3.4393  0.4585  ?       ?       18.205  1.2592 ?       ?      ?              ?         
1 1 1 -24 -2  6  o 17.396  1.2017 0.0000  0.0000  ?       ?       3.1234  0.4181  ?       ?      17.396  1.2017 ?              ?         
1 1 1 -24 -2  7  o 14.215  1.3736 2.1011  0.3905  2.1011  0.3905  ?       ?       14.215  1.3736 ?       ?      ?              ?         
1 1 1 -24 -2  8  o 10.683  1.3312 1.1950  0.2727  0.8770  0.3532  1.6644  0.4291  8.8390  2.0383 12.528  1.7127 -3.688873      2.662304  
1 1 1 -24 -2  9  o 9.5066  1.3815 1.1012  0.2777  1.7665  0.3748  0.2914  0.4135  13.015  1.4397 5.9984  2.3582 7.016428       2.762925  
1 1 1 -24 -2  11 o 22.949  0.9657 5.4661  0.4422  5.8152  0.6535  5.1714  0.6005  23.610  1.3839 22.289  1.3471 1.321062       1.931303  
1 1 1 -24 -2  12 o 4.7250  1.4506 -0.0279 0.2559  -0.1677 0.3368  0.1632  0.3937  4.0550  1.8509 5.3950  2.2342 -1.340013      2.901234  
1 1 1 -24 -2  13 o 12.481  1.7667 0.0000  0.0000  ?       ?       1.6810  0.4410  ?       ?      12.481  1.7667 ?              ?         
1 1 1 -24 -2  14 o 12.811  1.8285 0.0000  0.0000  ?       ?       1.7845  0.4685  ?       ?      12.811  1.8285 ?              ?         
1 1 1 -24 -2  15 o 6.3952  2.2770 0.4434  0.3678  0.4434  0.3678  ?       ?       6.3952  2.2770 ?       ?      ?              ?         
1 1 1 -24 -2  16 o 13.084  2.1588 2.3899  0.6970  0.5399  1.0214  4.0025  0.9536  7.8884  3.4408 18.280  2.6084 -10.39158      4.317681  
1 1 1 -24 -2  17 o 3.2147  1.6074 0.0000  0.0000  ?       ?       -1.1078 0.4369  ?       ?      3.2147  1.6074 ?              ?         
1 1 1 -24 -2  18 o 5.2246  1.4938 -0.2121 0.2899  -0.7817 0.3763  0.6193  0.4546  3.1862  1.5782 7.2631  2.5368 -4.076939      2.987615  
1 1 1 -24 -2  19 o 20.927  1.4821 0.0000  0.0000  ?       ?       4.7000  0.6203  ?       ?      20.927  1.4821 ?              ?         
1 1 1 -24 -2  20 o 9.9529  1.7067 1.2642  0.3342  1.4023  0.4231  1.0351  0.5451  11.013  1.9941 8.8925  2.7704 2.120806       3.413482  
1 1 1 -24 -2  22 o 5.4241  1.6110 0.1431  0.3138  0.4116  0.4297  -0.1636 0.4593  6.2071  2.4121 4.6410  2.1363 1.566130       3.222070  
1 1 1 -24 -2  23 o 10.900  1.5429 1.4577  0.3294  1.9474  0.4749  1.0034  0.4573  13.067  1.8170 8.7334  2.4940 4.333467       3.085700  
1 1 1 -24 -2  24 o 12.444  1.9471 2.2330  0.8214  -1.8855 1.3054  4.9327  1.0569  5.5491  2.7745 19.338  2.7326 -13.78913      3.894282  
1 1 1 -24 -2  25 o 5.7363  1.9980 -0.4851 0.7034  -0.6513 1.4571  -0.4345 0.8032  6.2337  3.0921 5.2388  2.5311 0.9949450      3.995916  
1 1 1 -24 -2  26 o 4.2616  2.1454 0.0000  0.0000  ?       ?       -1.6717 0.8294  ?       ?      4.2616  2.1454 ?              ?         
1 1 1 -24 -1  1  o 3.9750  1.7904 0.0000  0.0000  ?       ?       -0.0988 0.2998  ?       ?      3.9750  1.7904 ?              ?         
1 1 1 -24 -1  2  o 18.405  0.8494 3.5119  0.3124  3.5617  0.4344  3.4586  0.4495  18.557  1.1704 18.254  1.2312 0.3025990      1.698724  
1 1 1 -24 -1  3  o 4.1292  1.2739 -0.0454 0.2041  0.0910  0.2851  -0.1887 0.2923  4.5690  1.8972 3.6895  1.7006 0.8794694      2.547853  
1 1 1 -24 -1  4  o 7.6341  2.2634 0.2429  0.5806  0.9472  0.9488  -0.1785 0.7340  9.1647  3.5794 6.1036  2.7713 3.061047       4.526822  
1 1 1 -24 -1  5  o 20.257  1.3205 4.2349  0.5350  4.2349  0.5350  ?       ?       20.257  1.3205 ?       ?      ?              ?         
1 1 1 -24 -1  6  f 15.030  0.9567 2.3292  0.2852  2.3154  0.3797  2.3472  0.4321  15.008  1.2650 15.052  1.4355 -0.4385471E-01 1.913363  
1 1 1 -24 -1  7  o 5.9351  1.5322 0.3316  0.2367  0.3829  0.3065  0.2556  0.3727  6.1210  2.0871 5.7493  2.2438 0.3717251      3.064451  
1 1 1 -24 -1  8  o 3.4485  1.6857 0.0000  0.0000  ?       ?       -0.6832 0.3867  ?       ?      3.4485  1.6857 ?              ?         
1 1 1 -24 -1  9  o 14.698  1.1916 2.0432  0.3327  1.5224  0.4032  3.1545  0.5890  12.056  1.6721 17.341  1.6981 -5.285671      2.383158  
1 1 1 -24 -1  10 o 12.186  1.8690 0.0000  0.0000  ?       ?       1.5750  0.4555  ?       ?      12.186  1.8690 ?              ?         
1 1 1 -24 -1  11 o 11.395  1.6084 1.3591  0.3665  1.3591  0.3665  ?       ?       11.395  1.6084 ?       ?      ?              ?         
1 1 1 -24 -1  12 o 29.951  1.5679 0.0000  0.0000  ?       ?       9.4005  0.9392  ?       ?      29.951  1.5679 ?              ?         
1 1 1 -24 -1  13 o 10.835  1.3890 1.1507  0.2849  0.5520  0.3529  2.2720  0.4830  7.0272  2.2354 14.643  1.6492 -7.615318      2.777915  
1 1 1 -24 -1  14 o 5.0128  1.6589 -0.3652 0.4093  -2.9165 1.1013  0.0437  0.4408  4.7923  2.4185 5.2334  2.2714 -0.4411597     3.317888  
1 1 1 -24 -1  15 o 16.527  1.5770 0.0000  0.0000  ?       ?       2.9068  0.5213  ?       ?      16.527  1.5770 ?              ?         
1 1 1 -24 -1  16 o 5.2858  1.8422 -1.2976 0.6433  -1.1287 1.0787  -1.3909 0.8015  5.8812  2.8635 4.6905  2.3185 1.190745       3.684391  
1 1 1 -24 -1  17 o 15.305  1.6873 2.5344  0.5165  2.5344  0.5165  ?       ?       15.305  1.6873 ?       ?      ?              ?         
1 1 1 -24 -1  20 o 5.4167  1.5775 -0.1109 0.3562  0.5857  0.4533  -1.2368 0.5762  7.0385  2.5255 3.7950  1.8910 3.243519       3.154990  
1 1 1 -24 -1  21 o 8.5074  1.5595 0.8013  0.3317  1.6483  0.4851  0.0572  0.4546  11.824  2.1287 5.1907  2.2795 6.633488       3.118921  
1 1 1 -24 -1  22 f 6.9873  2.5714 0.0000  0.0000  ?       ?       0.5929  0.4725  ?       ?      6.9873  2.5714 ?              ?         
1 1 1 -24 -1  23 o 4.3213  1.4371 -0.3795 0.3271  -0.7164 0.4624  -0.0422 0.4627  3.7296  1.8280 4.9131  2.2180 -1.183457      2.874190  
1 1 1 -24 -1  24 o 8.9766  1.8630 1.1160  0.3563  1.2248  0.5216  1.0208  0.4878  9.3760  2.6588 8.5773  2.6105 0.7986908      3.726081  
1 1 1 -24 -1  25 o 7.2142  2.3105 0.6113  0.7710  -0.7506 1.5571  1.0537  0.8875  6.4664  3.2048 7.9620  3.3292 -1.495610      4.621047  
1 1 1 -24 -1  26 o 8.9130  2.3909 1.6306  0.7448  -0.1473 1.5434  2.1703  0.8504  6.7027  3.3017 11.123  3.4591 -4.420552      4.781859  
1 1 1 -24 0   1  o 15.849  1.2402 2.6035  0.3931  2.6035  0.3931  ?       ?       15.849  1.2402 ?       ?      ?              ?         
1 1 1 -24 0   2  o 2.8109  1.3914 0.0000  0.0000  ?       ?       -0.6387 0.2913  ?       ?      2.8109  1.3914 ?              ?         
1 1 1 -24 0   3  o 6.7731  2.1535 0.4973  0.3276  0.4973  0.3276  ?       ?       6.7731  2.1535 ?       ?      ?              ?         
1 1 1 -24 0   4  o 10.356  1.6088 1.1188  0.3332  1.1188  0.3332  ?       ?       10.356  1.6088 ?       ?      ?              ?         
1 1 1 -24 0   5  o 11.440  2.4281 1.6280  0.5938  1.4772  0.9956  1.7112  0.7397  10.909  3.7594 11.971  3.0741 -1.061502      4.856284  
1 1 1 -24 0   6  o 19.615  1.3495 0.0000  0.0000  ?       ?       3.9609  0.5294  ?       ?      19.615  1.3495 ?              ?         
1 1 1 -24 0   7  o 9.6723  1.4608 1.0674  0.2788  1.3580  0.3736  0.7022  0.4189  11.408  1.6374 7.9363  2.4196 3.471967       2.921569  
1 1 1 -24 0   8  o 11.987  1.5295 1.4912  0.3667  1.4912  0.3667  ?       ?       11.987  1.5295 ?       ?      ?              ?         
1 1 1 -24 0   9  o 5.8758  1.5957 0.2846  0.2578  0.3060  0.3239  0.2476  0.4258  5.7926  2.1294 5.9590  2.3771 -0.1664047     3.191372  
1 1 1 -24 0   10 o 35.640  1.6969 13.890  1.2094  14.078  1.7072  13.699  1.7136  35.912  2.3768 35.368  2.4226 0.5445328      3.393852  
1 1 1 -24 0   11 o 22.454  1.0790 5.1471  0.4797  5.8686  0.7455  4.6370  0.6268  23.751  1.5693 21.157  1.4813 2.594110       2.157984  
1 1 1 -24 0   12 o 36.623  1.7573 0.0000  0.0000  ?       ?       14.114  1.2871  ?       ?      36.623  1.7573 ?              ?         
1 1 1 -24 0   13 o 18.666  1.5280 3.6331  0.5704  3.6331  0.5704  ?       ?       18.666  1.5280 ?       ?      ?              ?         
1 1 1 -24 0   14 o 13.862  1.7834 0.0000  0.0000  ?       ?       2.0505  0.4944  ?       ?      13.862  1.7834 ?              ?         
1 1 1 -24 0   15 o 5.0697  2.2713 0.0000  0.0000  ?       ?       -0.0863 0.4765  ?       ?      5.0697  2.2713 ?              ?         
1 1 1 -24 0   16 o 17.015  2.6767 0.0000  0.0000  ?       ?       3.4337  0.9109  ?       ?      17.015  2.6767 ?              ?         
1 1 1 -24 0   17 o 12.159  2.2429 2.2462  0.7196  0.3492  1.2070  3.2925  0.8963  7.8627  3.5642 16.455  2.7237 -8.591969      4.485711  
1 1 1 -24 0   18 o 19.231  1.5473 0.0000  0.0000  ?       ?       3.9406  0.5951  ?       ?      19.231  1.5473 ?              ?         
1 1 1 -24 0   20 f 6.1285  2.4348 0.3568  0.4451  0.3568  0.4451  ?       ?       6.1285  2.4348 ?       ?      ?              ?         
1 1 1 -24 0   21 o 11.490  2.1030 1.5459  0.4653  1.5459  0.4653  ?       ?       11.490  2.1030 ?       ?      ?              ?         
1 1 1 -24 0   22 o 6.3084  1.7700 0.3755  0.3467  0.6257  0.4861  0.1164  0.4947  7.1398  2.6100 5.4769  2.3917 1.662940       3.540063  
1 1 1 -24 0   23 f 10.585  2.3940 1.4018  0.4950  1.4018  0.4950  ?       ?       10.585  2.3940 ?       ?      ?              ?         
1 1 1 -24 0   24 o 10.137  2.6549 1.4168  0.5446  1.4168  0.5446  ?       ?       10.137  2.6549 ?       ?      ?              ?         
1 1 1 -24 0   25 o 7.1931  2.3639 0.3084  0.7228  1.1061  1.4078  0.0229  0.8423  8.2199  3.7653 6.1663  2.8592 2.053635       4.727822  
1 1 1 -24 0   26 o 7.0534  2.2331 0.6106  0.7232  -1.0730 1.5313  1.0940  0.8205  6.1355  3.0608 7.9714  3.2523 -1.835960      4.466114  
1 1 1 -24 1   1  o 6.5984  2.2178 0.0000  0.0000  ?       ?       0.4619  0.3461  ?       ?      6.5984  2.2178 ?              ?         
1 1 1 -24 1   2  o 11.649  1.1849 1.2902  0.2544  0.8728  0.3108  2.1377  0.4428  8.9623  1.7972 14.335  1.5446 -5.372638      2.369770  
1 1 1 -24 1   3  o 10.748  1.2296 1.1329  0.2478  0.7871  0.3083  1.7638  0.4164  8.4833  1.8675 13.013  1.5999 -4.529547      2.459148  
1 1 1 -24 1   4  o 15.591  1.4376 0.0000  0.0000  ?       ?       2.5120  0.4483  ?       ?      15.591  1.4376 ?              ?         
1 1 1 -24 1   5  o 12.223  1.8163 0.0000  0.0000  ?       ?       1.5737  0.4440  ?       ?      12.223  1.8163 ?              ?         
1 1 1 -24 1   6  o 13.649  2.5826 2.1192  0.6840  3.1666  1.2303  1.6507  0.8229  15.680  3.9279 11.618  3.3544 4.062397       5.165297  
1 1 1 -24 1   7  o 20.364  1.0040 4.2675  0.4080  4.6807  0.5943  3.8991  0.5612  21.304  1.3948 19.423  1.4446 1.881401       2.008079  
1 1 1 -24 1   8  o 29.977  1.1106 9.1812  0.6586  10.450  1.0286  8.2995  0.8574  31.663  1.6243 28.292  1.5152 3.370934       2.221276  
1 1 1 -24 1   9  o 34.508  1.2369 12.405  0.8506  11.315  1.1475  13.735  1.2672  32.839  1.7472 36.177  1.7514 -3.337963      2.473837  
1 1 1 -24 1   10 o 16.341  1.1582 2.7409  0.3752  2.4446  0.4925  3.1506  0.5791  15.318  1.6077 17.364  1.6675 -2.045501      2.316311  
1 1 1 -24 1   11 o 20.862  1.2012 4.1160  0.4640  3.4747  0.5455  5.7951  0.8826  18.315  1.4891 23.409  1.8852 -5.094435      2.402375  
1 1 1 -24 1   14 f 4.0853  1.9751 0.0000  0.0000  ?       ?       -0.6950 0.4922  ?       ?      4.0853  1.9751 ?              ?         
1 1 1 -24 1   15 o 4.4444  1.4693 -0.3328 0.3181  -0.3375 0.4127  -0.3259 0.4994  4.1785  1.9585 4.7102  2.1908 -0.5317483     2.938554  
1 1 1 -24 1   17 o 16.037  2.4921 3.7924  0.7774  2.6204  1.3183  4.4171  0.9625  12.609  4.3279 19.466  2.4723 -6.856318      4.984277  
1 1 1 -24 1   19 o 10.793  1.1879 0.8507  0.3872  3.4939  0.5789  -1.2891 0.5209  18.075  1.6014 3.5102  1.7551 14.56488       2.375880  
1 1 1 -24 1   20 o 10.013  1.7532 1.2733  0.3617  1.6309  0.4954  0.8651  0.5294  11.784  2.1841 8.2415  2.7430 3.542140       3.506352  
1 1 1 -24 1   21 o 13.289  1.6944 1.9370  0.4218  1.5240  0.5099  2.8318  0.7506  11.216  2.3487 15.362  2.4429 -4.145562      3.388830  
1 1 1 -24 1   22 o 6.0432  1.7875 0.2726  0.3650  0.1131  0.5024  0.4508  0.5311  5.5085  2.4078 6.5779  2.6424 -1.069410      3.574916  
1 1 1 -24 1   23 o 6.8701  2.6704 0.0000  0.0000  ?       ?       0.5531  0.5268  ?       ?      6.8701  2.6704 ?              ?         
1 1 1 -24 1   24 o 10.079  2.7508 1.4129  0.5698  1.4129  0.5698  ?       ?       10.079  2.7508 ?       ?      ?              ?         
1 1 1 -24 1   25 o 8.8391  2.6365 0.7599  0.7103  3.0101  1.4498  0.0491  0.8149  11.482  4.4369 6.1962  2.8493 5.285786       5.272960  
1 1 1 -24 1   26 o 8.7820  2.6842 1.1037  0.7174  3.6467  1.5619  0.4239  0.8076  11.052  4.4946 6.5121  2.9356 4.539836       5.368346  
1 1 1 -24 2   1  o 12.456  1.1656 1.4142  0.2550  0.7716  0.3079  2.8152  0.4547  8.3904  1.8817 16.521  1.3761 -8.130928      2.331235  
1 1 1 -24 2   2  o 6.7775  2.3606 0.0000  0.0000  ?       ?       0.4699  0.3934  ?       ?      6.7775  2.3606 ?              ?         
1 1 1 -24 2   3  o 12.380  1.6279 0.0000  0.0000  ?       ?       1.5985  0.4031  ?       ?      12.380  1.6279 ?              ?         
1 1 1 -24 2   4  o 4.7749  1.9845 0.0863  0.3124  0.0863  0.3124  ?       ?       4.7749  1.9845 ?       ?      ?              ?         
1 1 1 -24 2   5  o 9.8791  1.9455 1.0640  0.3707  1.0640  0.3707  ?       ?       9.8791  1.9455 ?       ?      ?              ?         
1 1 1 -24 2   6  o 25.674  1.8082 6.1948  0.8451  10.238  1.6797  4.8246  0.9778  30.242  2.7772 21.105  2.3165 9.136436       3.616475  
1 1 1 -24 2   7  f 14.890  1.1707 2.1743  0.3360  1.5430  0.4249  3.2275  0.5488  12.139  1.7501 17.640  1.5555 -5.501044      2.341443  
1 1 1 -24 2   8  o 32.901  1.1757 11.242  0.7722  10.531  1.0542  12.067  1.1343  31.785  1.6583 34.017  1.6672 -2.231848      2.351476  
1 1 1 -24 2   9  o 5.1157  2.1670 0.0637  0.3841  0.0637  0.3841  ?       ?       5.1157  2.1670 ?       ?      ?              ?         
1 1 1 -24 2   10 o 22.053  1.0441 5.0022  0.4592  4.5812  0.6233  5.5018  0.6790  21.041  1.4811 23.064  1.4719 -2.022371      2.088132  
1 1 1 -24 2   11 o 8.6396  1.4347 0.7791  0.3616  1.6830  0.4591  -0.6963 0.5866  12.642  1.8160 4.6373  2.2217 8.004494       2.869469  
1 1 1 -24 2   12 o 4.4717  2.0979 0.0000  0.0000  ?       ?       -0.4183 0.4776  ?       ?      4.4717  2.0979 ?              ?         
1 1 1 -24 2   13 o 10.929  2.3013 1.3368  0.4872  1.3368  0.4872  ?       ?       10.929  2.3013 ?       ?      ?              ?         
1 1 1 -24 2   14 o 6.6849  1.5297 -0.0198 0.3346  -0.9555 0.4522  1.1125  0.4974  3.5210  1.7407 9.8489  2.5159 -6.327889      3.059327  
1 1 1 -24 2   15 o 11.128  2.2464 1.3964  0.4824  1.3964  0.4824  ?       ?       11.128  2.2464 ?       ?      ?              ?         
1 1 1 -24 2   16 o 15.042  1.5553 2.1705  0.4229  1.5820  0.4959  3.7411  0.8100  11.787  2.1854 18.296  2.2136 -6.509056      3.110617  
1 1 1 -24 2   17 o 8.8303  2.5632 0.4926  0.7136  2.0162  1.2731  -0.2053 0.8616  11.309  4.2101 6.3519  2.9247 4.956906       5.126313  
1 1 1 -24 2   18 o 5.1619  2.3260 0.0000  0.0000  ?       ?       -0.0790 0.5065  ?       ?      5.1619  2.3260 ?              ?         
1 1 1 -24 2   19 o 15.294  1.8420 0.0000  0.0000  ?       ?       2.5512  0.5634  ?       ?      15.294  1.8420 ?              ?         
1 1 1 -24 2   20 o 5.8436  2.4587 0.0000  0.0000  ?       ?       0.2170  0.4890  ?       ?      5.8436  2.4587 ?              ?         
1 1 1 -24 2   21 o 7.3551  1.9688 0.6354  0.4203  0.8850  0.5426  0.2606  0.6648  8.2719  2.7769 6.4384  2.7918 1.833465       3.937675  
1 1 1 -24 2   22 o 5.7909  2.4938 0.0000  0.0000  ?       ?       0.1888  0.5236  ?       ?      5.7909  2.4938 ?              ?         
1 1 1 -24 2   23 o 17.649  1.2581 3.4796  0.4426  3.6256  0.6580  3.3590  0.5981  17.926  1.8353 17.373  1.7214 0.5524101      2.516278  
1 1 1 -24 2   24 o 11.367  2.5117 0.0000  0.0000  ?       ?       1.6774  0.5558  ?       ?      11.367  2.5117 ?              ?         
1 1 1 -24 2   25 o 15.667  2.8016 4.1949  0.8583  4.4430  1.6176  4.0977  1.0125  13.901  4.7919 17.434  2.9039 -3.532293      5.603151  
1 1 1 -24 2   26 o 6.4754  2.2031 0.1180  0.7729  -0.3311 1.6684  0.2407  0.8721  6.6626  3.3056 6.2881  2.9133 0.3744626      4.406176  
1 1 1 -24 3   1  o 7.8084  2.0357 0.6742  0.3211  0.6742  0.3211  ?       ?       7.8084  2.0357 ?       ?      ?              ?         
1 1 1 -24 3   3  o 6.3545  1.6186 0.3885  0.2581  0.3961  0.3268  0.3759  0.4207  6.2593  2.1543 6.4497  2.4163 -0.1904230     3.237214  
1 1 1 -24 3   4  o 6.5137  2.4144 0.0000  0.0000  ?       ?       0.3913  0.4178  ?       ?      6.5137  2.4144 ?              ?         
1 1 1 -24 3   5  o 3.9002  1.8296 -0.3379 0.3629  -0.3379 0.3629  ?       ?       3.9002  1.8296 ?       ?      ?              ?         
1 1 1 -24 3   6  o 14.615  1.6737 1.6314  0.3939  1.1801  0.4312  3.9024  0.9673  10.354  2.1538 18.876  2.5624 -8.521875      3.347342  
1 1 1 -24 3   7  o 11.855  2.6133 1.8092  0.7127  1.1134  1.2529  2.1420  0.8665  10.298  4.0871 13.412  3.2579 -3.114020      5.226668  
1 1 1 -24 3   8  o 10.420  1.6107 1.2369  0.3343  1.5683  0.4507  0.8317  0.4984  12.226  1.8431 8.6147  2.6420 3.611176       3.221339  
1 1 1 -24 3   9  o 13.250  1.9511 0.0000  0.0000  ?       ?       1.8542  0.5170  ?       ?      13.250  1.9511 ?              ?         
1 1 1 -24 3   10 f 7.7799  2.4653 0.6647  0.4295  0.6647  0.4295  ?       ?       7.7799  2.4653 ?       ?      ?              ?         
1 1 1 -24 3   11 o 11.629  1.7705 1.5011  0.3885  1.4159  0.4876  1.6491  0.6429  11.304  2.2365 11.955  2.7454 -0.6509600     3.541036  
1 1 1 -24 3   12 o 23.560  1.5247 0.0000  0.0000  ?       ?       5.7584  0.7184  ?       ?      23.560  1.5247 ?              ?         
1 1 1 -24 3   13 o 4.6663  2.1732 0.0000  0.0000  ?       ?       -0.3659 0.4935  ?       ?      4.6663  2.1732 ?              ?         
1 1 1 -24 3   14 o 8.1185  2.6500 0.7330  0.4941  0.7330  0.4941  ?       ?       8.1185  2.6500 ?       ?      ?              ?         
1 1 1 -24 3   15 o 11.605  1.2637 1.1211  0.4064  3.8736  0.6157  -1.0038 0.5410  19.239  1.6003 3.9713  1.9562 15.26768       2.527385  
1 1 1 -24 3   16 o 15.612  1.9431 0.0000  0.0000  ?       ?       2.6446  0.6067  ?       ?      15.612  1.9431 ?              ?         
1 1 1 -24 3   17 f 18.260  1.7297 2.8176  0.5253  1.9542  0.5841  6.4688  1.2013  12.973  2.3366 23.547  2.5509 -10.57370      3.459303  
1 1 1 -24 3   18 o 5.5415  2.4567 0.0000  0.0000  ?       ?       0.0111  0.5430  ?       ?      5.5415  2.4567 ?              ?         
1 1 1 -24 3   19 o 17.581  1.7466 3.3457  0.6141  3.3457  0.6141  ?       ?       17.581  1.7466 ?       ?      ?              ?         
1 1 1 -24 3   20 o 6.1440  1.7711 0.2293  0.3672  0.5918  0.5150  -0.1455 0.5237  7.2002  2.6782 5.0878  2.3183 2.112425       3.542217  
1 1 1 -24 3   21 o 10.683  1.6494 1.4145  0.4828  2.8818  0.6558  -0.3216 0.7134  15.879  2.0652 5.4870  2.5723 10.39150       3.298759  
1 1 1 -24 3   22 o 8.1600  1.6748 0.5336  0.4064  1.7771  0.5940  -0.5610 0.5573  11.865  2.5753 4.4550  2.1419 7.409858       3.349587  
1 1 1 -24 3   23 o 8.2142  1.8182 0.7934  0.3913  0.1409  0.5421  1.5032  0.5654  5.6913  2.4943 10.737  2.6462 -5.045953      3.636453  
1 1 1 -24 3   24 o 14.203  2.1753 2.4243  0.6179  2.4243  0.6179  ?       ?       14.203  2.1753 ?       ?      ?              ?         
1 1 1 -24 3   25 o 7.1963  2.3935 0.2295  0.7638  0.8358  1.5732  0.0424  0.8737  8.0713  3.7903 6.3213  2.9238 1.750033       4.786976  
1 1 1 -24 3   26 o 9.8020  2.9544 1.6901  0.8110  5.2909  1.8887  0.8762  0.8980  12.204  4.9498 7.4001  3.2270 4.803805       5.908781  
1 1 1 -24 4   1  o 13.454  1.2379 1.9556  0.3111  2.5638  0.4421  1.3591  0.4379  15.764  1.4023 11.144  2.0405 4.619294       2.475888  
1 1 1 -24 4   2  o 4.9980  2.2169 0.0000  0.0000  ?       ?       -0.0904 0.4429  ?       ?      4.9980  2.2169 ?              ?         
1 1 1 -24 4   3  o 15.640  1.6048 0.0000  0.0000  ?       ?       2.5406  0.5020  ?       ?      15.640  1.6048 ?              ?         
1 1 1 -24 4   4  o 9.0861  1.5636 0.8327  0.2862  0.4992  0.3612  1.3949  0.4690  6.8884  2.2658 11.284  2.1554 -4.395484      3.127253  
1 1 1 -24 4   5  o 19.400  1.4831 3.8789  0.5755  3.8789  0.5755  ?       ?       19.400  1.4831 ?       ?      ?              ?         
1 1 1 -24 4   6  o 20.901  1.5316 4.5084  0.6402  4.5084  0.6402  ?       ?       20.901  1.5316 ?       ?      ?              ?         
1 1 1 -24 4   7  o 21.915  1.9825 4.9194  0.8030  6.4301  1.5143  4.3284  0.9472  23.771  3.1853 20.058  2.3610 3.712259       3.964911  
1 1 1 -24 4   8  o 23.087  1.0841 5.4999  0.4999  5.1281  0.6993  5.8885  0.7149  22.271  1.5699 23.902  1.4954 -1.630451      2.168143  
1 1 1 -24 4   10 o 20.309  1.6000 0.0000  0.0000  ?       ?       4.2790  0.6499  ?       ?      20.309  1.6000 ?              ?         
1 1 1 -24 4   11 o 30.127  1.5419 9.6326  0.9178  9.0925  1.1957  10.408  1.4320  29.233  2.0451 31.021  2.3082 -1.788095      3.083848  
1 1 1 -24 4   12 o 30.627  1.6665 0.0000  0.0000  ?       ?       9.7947  1.0208  ?       ?      30.627  1.6665 ?              ?         
1 1 1 -24 4   13 o 13.210  2.1034 -0.2700 0.4887  6.1719  1.6749  -0.8695 0.5109  22.443  3.7314 3.9765  1.9424 18.46636       4.206732  
1 1 1 -24 4   14 o 15.673  1.8026 2.5861  0.5650  2.5861  0.5650  ?       ?       15.673  1.8026 ?       ?      ?              ?         
1 1 1 -24 4   15 o 7.1834  2.7263 0.0000  0.0000  ?       ?       0.4869  0.5402  ?       ?      7.1834  2.7263 ?              ?         
1 1 1 -24 4   16 o 18.077  1.2497 3.4855  0.4515  3.5478  0.6529  3.4285  0.6250  18.215  1.7923 17.939  1.7420 0.2766418      2.499406  
1 1 1 -24 4   17 o 13.097  2.3830 0.0000  0.0000  ?       ?       1.9995  0.6011  ?       ?      13.097  2.3830 ?              ?         
1 1 1 -24 4   19 o 9.5693  1.6140 0.8909  0.3889  -0.0139 0.5105  2.1413  0.6002  5.3696  2.3811 13.769  2.1795 -8.399431      3.227974  
1 1 1 -24 4   20 o 18.113  1.8505 0.0000  0.0000  ?       ?       3.6169  0.6704  ?       ?      18.113  1.8505 ?              ?         
1 1 1 -24 4   21 o 6.0548  1.8711 0.0935  0.4581  0.4642  0.5816  -0.5124 0.7435  6.7839  2.7487 5.3257  2.5394 1.458218       3.742218  
1 1 1 -24 4   22 o 20.506  1.7479 0.0000  0.0000  ?       ?       4.6617  0.7169  ?       ?      20.506  1.7479 ?              ?         
1 1 1 -24 4   23 o 18.909  1.3335 3.8646  0.4882  5.5262  0.7810  2.7990  0.6255  22.239  1.7559 15.578  2.0074 6.661004       2.667000  
1 1 1 -24 4   24 o 11.200  2.6838 1.6857  0.5942  1.6857  0.5942  ?       ?       11.200  2.6838 ?       ?      ?              ?         
1 1 1 -24 4   25 o 12.901  2.6483 3.3044  0.8431  2.1590  1.6604  3.7023  0.9786  9.5988  4.2717 16.203  3.1317 -6.604174      5.296683  
1 1 1 -24 4   26 o 10.193  2.9371 1.9867  0.7747  4.6745  1.7701  1.3498  0.8616  11.853  4.7982 8.5341  3.3886 3.318723       5.874123  
1 1 1 -24 5   1  o 9.0441  2.1605 0.9101  0.3860  0.9101  0.3860  ?       ?       9.0441  2.1605 ?       ?      ?              ?         
1 1 1 -24 5   2  o 5.7572  2.3856 0.0000  0.0000  ?       ?       0.1534  0.4493  ?       ?      5.7572  2.3856 ?              ?         
1 1 1 -24 5   3  o 7.4447  1.7645 0.5812  0.3068  0.5471  0.4030  0.6283  0.4732  7.2008  2.3934 7.6886  2.5934 -0.4878306     3.529056  
1 1 1 -24 5   4  o 11.239  1.4490 1.1355  0.3275  0.2832  0.4022  2.8124  0.5641  6.0356  2.3359 16.443  1.7153 -10.40759      2.898034  
1 1 1 -24 5   5  o 16.253  1.2594 2.7508  0.3940  3.8032  0.5823  1.8627  0.5350  19.211  1.5156 13.296  2.0118 5.915371       2.518814  
1 1 1 -24 5   6  o 16.756  1.2194 2.9212  0.4034  3.5334  0.5822  2.3561  0.5594  18.500  1.5735 15.012  1.8632 3.487802       2.438747  
1 1 1 -24 5   7  o 17.303  2.2195 3.9990  0.9397  -0.4693 1.4159  7.5160  1.2562  8.1490  3.7509 26.458  2.3739 -18.30862      4.438998  
1 1 1 -24 5   9  f 24.918  1.1424 6.4142  0.5669  6.5962  0.8462  6.2660  0.7635  25.204  1.6787 24.632  1.5498 0.5714951      2.284738  
1 1 1 -24 5   10 o 27.153  1.5563 0.0000  0.0000  ?       ?       7.6266  0.8452  ?       ?      27.153  1.5563 ?              ?         
1 1 1 -24 5   11 o 27.491  1.5483 7.7887  0.8341  10.287  1.3304  6.1711  1.0706  31.020  2.1444 23.961  2.2341 7.059629       3.096674  
1 1 1 -24 5   12 o 17.143  1.6966 3.0721  0.5817  3.0721  0.5817  ?       ?       17.143  1.6966 ?       ?      ?              ?         
1 1 1 -24 5   13 o 4.9734  1.6055 -0.3757 0.3645  -0.7206 0.4894  0.0540  0.5463  4.0504  1.9601 5.8965  2.5433 -1.846159      3.211025  
1 1 1 -24 5   14 o 4.1437  2.0066 -0.7653 0.5161  -0.7653 0.5161  ?       ?       4.1437  2.0066 ?       ?      ?              ?         
1 1 1 -24 5   15 o 17.710  2.8381 0.0000  0.0000  ?       ?       3.5749  1.0053  ?       ?      17.710  2.8381 ?              ?         
1 1 1 -24 5   16 o 5.8761  2.5835 0.0000  0.0000  ?       ?       0.0169  0.5854  ?       ?      5.8761  2.5835 ?              ?         
1 1 1 -24 5   17 o 19.222  1.3057 4.0138  0.5016  3.9767  0.6954  4.0541  0.7243  19.156  1.8150 19.289  1.8775 -0.1334610     2.611384  
1 1 1 -24 5   18 o 9.1415  2.8090 1.0607  0.5630  1.0607  0.5630  ?       ?       9.1415  2.8090 ?       ?      ?              ?         
1 1 1 -24 5   19 o 6.0053  2.6263 0.0000  0.0000  ?       ?       0.1011  0.5983  ?       ?      6.0053  2.6263 ?              ?         
1 1 1 -24 5   20 o 10.322  1.8920 1.3657  0.4391  2.0878  0.6163  0.6215  0.6257  13.209  2.4234 7.4361  2.9062 5.772575       3.784033  
1 1 1 -24 5   21 o 26.338  1.6922 8.1058  0.8819  9.8670  1.3522  6.8020  1.1634  28.870  2.3419 23.807  2.4434 5.062885       3.384434  
1 1 1 -24 5   22 o 8.3449  1.7554 0.6566  0.4239  -0.3765 0.5854  1.7949  0.6145  4.8573  2.2899 11.832  2.6613 -6.975146      3.510800  
1 1 1 -24 5   23 o 15.032  1.6880 2.6677  0.4717  4.0458  0.7306  1.6822  0.6178  18.806  1.9423 11.257  2.7612 7.549797       3.375945  
1 1 1 -24 5   24 o 8.6126  1.3856 1.1582  0.2900  1.5716  0.3342  -0.1021 0.5834  12.029  1.3890 5.1964  2.3980 6.832342       2.771228  
1 1 1 -24 5   25 o 14.671  1.8014 3.4769  0.5868  5.5555  0.7639  0.4846  0.9165  22.239  1.7174 7.1035  3.1671 15.13498       3.602808  
1 1 1 -24 5   26 o 12.026  2.0874 1.9530  0.4050  1.8330  0.4422  2.5769  1.0085  12.565  1.7596 11.486  3.7860 1.078995       4.174884  
1 1 1 -24 6   2  o 10.738  1.9673 1.2500  0.4068  1.2500  0.4068  ?       ?       10.738  1.9673 ?       ?      ?              ?         
1 1 1 -24 6   3  o 20.071  1.1469 4.0629  0.4537  5.1529  0.7061  3.2963  0.5921  22.320  1.5817 17.821  1.6613 4.498734       2.293839  
1 1 1 -24 6   4  o 18.472  1.1344 3.5311  0.4186  3.6048  0.5816  3.4519  0.6028  18.690  1.5559 18.254  1.6513 0.4361649      2.268832  
1 1 1 -24 6   5  o 14.363  1.3025 2.1842  0.3677  2.4057  0.4953  1.9121  0.5489  15.253  1.6236 13.472  2.0370 1.780964       2.604910  
1 1 1 -24 6   6  o 18.133  1.1721 3.4044  0.4230  3.8509  0.6068  2.9824  0.5899  19.322  1.5702 16.945  1.7407 2.377142       2.344219  
1 1 1 -24 6   7  o 6.8952  2.3036 -0.7072 0.7549  -1.2174 1.4498  -0.5174 0.8842  7.4482  3.5502 6.3422  2.9364 1.106005       4.607217  
1 1 1 -24 6   8  o 14.485  1.4564 2.1539  0.3963  1.4792  0.5140  3.1421  0.6221  11.602  2.2970 17.367  1.7910 -5.765339      2.912710  
1 1 1 -24 6   9  o 16.073  1.2448 2.6828  0.3987  2.6021  0.5383  2.7809  0.5934  15.827  1.7007 16.318  1.8182 -0.4911280     2.489617  
1 1 1 -24 6   10 o 9.7656  1.8409 1.0629  0.3829  0.6541  0.5281  1.5159  0.5559  7.8917  2.7363 11.639  2.4634 -3.747813      3.681778  
1 1 1 -24 6   11 o 7.5082  1.8756 -0.4505 0.4528  -1.4361 0.5530  1.5563  0.7890  3.6275  1.8138 11.389  3.2835 -7.761375      3.751117  
1 1 1 -24 6   12 o 21.082  1.7011 0.0000  0.0000  ?       ?       4.6465  0.7172  ?       ?      21.082  1.7011 ?              ?         
1 1 1 -24 6   13 o 19.005  1.2929 3.7158  0.4844  4.7175  0.7477  2.9912  0.6359  21.193  1.7639 16.816  1.8906 4.377096       2.585714  
1 1 1 -24 6   14 o 6.4857  2.7047 0.0000  0.0000  ?       ?       0.2127  0.5834  ?       ?      6.4857  2.7047 ?              ?         
1 1 1 -24 6   15 o 6.5928  3.0631 0.0000  0.0000  ?       ?       -0.4729 0.9730  ?       ?      6.5928  3.0631 ?              ?         
1 1 1 -24 6   16 o 28.815  1.2807 8.8715  0.7334  9.1125  1.1059  8.6823  0.9798  29.064  1.9025 28.566  1.7149 0.4980373      2.561396  
1 1 1 -24 6   17 o 9.8356  2.4004 1.1581  0.8002  -1.6805 1.4683  2.3574  0.9544  6.5622  3.2295 13.109  3.5522 -6.546738      4.800791  
1 1 1 -24 6   18 o 9.0276  3.0053 0.0000  0.0000  ?       ?       1.0607  0.6354  ?       ?      9.0276  3.0053 ?              ?         
1 1 1 -24 6   19 o 10.111  2.7098 1.2671  0.5593  1.2671  0.5593  ?       ?       10.111  2.7098 ?       ?      ?              ?         
1 1 1 -24 6   20 o 26.105  1.1172 7.4183  0.5752  8.0446  0.7778  6.6621  0.8546  27.522  1.4130 24.688  1.7309 2.834610       2.234409  
1 1 1 -24 6   21 o 7.8956  3.0085 0.7898  0.6600  0.7898  0.6600  ?       ?       7.8956  3.0085 ?       ?      ?              ?         
1 1 1 -24 6   22 o 9.6058  3.0246 0.0000  0.0000  ?       ?       1.2919  0.6475  ?       ?      9.6058  3.0246 ?              ?         
1 1 1 -24 6   23 o 6.7526  1.7322 0.4916  0.2473  0.4659  0.2699  0.6262  0.6178  6.3049  1.9464 7.2003  2.8661 -0.8953743     3.464499  
1 1 1 -24 6   24 o 7.1424  2.8447 0.0000  0.0000  ?       ?       0.6913  0.6090  ?       ?      7.1424  2.8447 ?              ?         
1 1 1 -24 6   25 o 10.111  2.0576 1.0972  0.3174  0.9480  0.3379  2.2162  0.9254  8.8799  1.9553 11.342  3.6210 -2.461855      4.115223  
1 1 1 -24 6   26 o 6.8461  1.6440 0.6927  0.3208  0.8939  0.3428  -0.7258 0.9101  8.4399  2.0486 5.2523  2.5718 3.187605       3.288003  
1 1 1 -24 7   1  o 15.776  1.6979 0.0000  0.0000  ?       ?       2.5964  0.5357  ?       ?      15.776  1.6979 ?              ?         
1 1 1 -24 7   2  o 24.640  1.1863 6.1921  0.5846  6.1921  0.5846  ?       ?       24.640  1.1863 ?       ?      ?              ?         
1 1 1 -24 7   3  o 19.476  1.0999 4.1270  0.4005  5.4684  0.5494  2.6067  0.5849  23.167  1.1858 15.786  1.8528 7.381249       2.199767  
1 1 1 -24 7   4  o 9.8981  1.4018 1.4934  0.2556  1.8808  0.2899  0.1417  0.5416  13.614  1.0647 6.1819  2.5936 7.432467       2.803642  
1 1 1 -24 7   5  o 11.252  1.1344 1.2868  0.2553  1.2868  0.2553  ?       ?       11.252  1.1344 ?       ?      ?              ?         
1 1 1 -24 7   7  o 11.266  3.6597 0.0000  0.0000  ?       ?       1.5063  0.9423  ?       ?      11.266  3.6597 ?              ?         
1 1 1 -24 7   8  o 6.2600  1.8073 0.1195  0.3677  -0.1546 0.4830  0.4974  0.5672  5.1010  2.2861 7.4190  2.8000 -2.317975      3.614697  
1 1 1 -24 7   9  o 24.376  1.1769 6.1654  0.5735  6.0053  0.8148  6.3227  0.8075  24.047  1.6942 24.706  1.6341 -0.6592407     2.353853  
1 1 1 -24 7   10 o 16.322  1.9094 0.0000  0.0000  ?       ?       2.8011  0.6233  ?       ?      16.322  1.9094 ?              ?         
1 1 1 -24 7   12 o 37.262  1.6295 14.656  1.1312  16.184  2.0363  13.973  1.3603  38.136  2.6698 36.389  1.8692 1.747501       3.259090  
1 1 1 -24 7   13 o 17.200  2.0700 3.1634  0.7121  3.1634  0.7121  ?       ?       17.200  2.0700 ?       ?      ?              ?         
1 1 1 -24 7   14 o 13.428  1.1166 1.8397  0.2999  1.8397  0.2999  ?       ?       13.428  1.1166 ?       ?      ?              ?         
1 1 1 -24 7   15 o 37.072  1.5863 15.364  1.1382  17.773  1.5288  12.368  1.7047  40.890  1.8694 33.254  2.5632 7.636364       3.172526  
1 1 1 -24 7   17 f 19.975  1.4388 3.7217  0.4463  3.3514  0.4867  5.6790  1.1190  17.884  1.3608 22.067  2.5355 -4.183342      2.877599  
1 1 1 -24 7   18 o 11.128  1.4571 1.9608  0.3273  2.7194  0.3903  0.1633  0.6008  16.146  1.2085 6.1102  2.6517 10.03574       2.914129  
1 1 1 -24 7   19 o 8.9976  2.9502 0.0000  0.0000  ?       ?       1.0253  0.6124  ?       ?      8.9976  2.9502 ?              ?         
1 1 1 -24 7   20 o 15.439  2.1767 0.0000  0.0000  ?       ?       2.7480  0.6721  ?       ?      15.439  2.1767 ?              ?         
1 1 1 -24 7   21 o 17.363  1.4633 3.8780  0.4129  4.9621  0.5251  2.1223  0.6682  21.749  1.2071 12.977  2.6661 8.771893       2.926632  
1 1 1 -24 7   22 o 4.4634  1.4465 -0.0610 0.2580  0.0742  0.2810  -0.7884 0.6518  4.3610  1.8507 4.5658  2.2235 -0.2047548     2.892964  
1 1 1 -24 7   23 o 11.921  1.3670 1.2364  0.2690  0.9745  0.2960  2.4817  0.6453  9.4306  1.5692 14.412  2.2388 -4.981645      2.733962  
1 1 1 -24 7   24 o 4.3737  1.8925 0.0657  0.3043  0.0657  0.3043  ?       ?       4.3737  1.8925 ?       ?      ?              ?         
1 1 1 -24 7   25 o 8.9599  1.4072 1.3182  0.4116  2.0767  0.4551  -2.0912 0.9649  13.467  1.6898 4.4531  2.2508 9.013451       2.814493  
1 1 1 -24 7   26 o 8.9915  1.5095 1.3831  0.4195  1.9968  0.4633  -1.4046 0.9875  13.086  1.7704 4.8974  2.4453 8.188097       3.018905  
1 1 1 -24 8   1  o 15.019  1.0672 2.2940  0.3206  2.2940  0.3206  ?       ?       15.019  1.0672 ?       ?      ?              ?         
1 1 1 -24 8   2  o 12.660  1.3228 1.8969  0.2622  2.0843  0.3039  1.3513  0.5186  14.325  1.0608 10.994  2.4236 3.330233       2.645528  
1 1 1 -24 8   3  o 23.272  0.9954 5.6056  0.4460  5.7423  0.5639  5.3775  0.7286  23.740  1.1877 22.804  1.5976 0.9366093      1.990736  
1 1 1 -24 8   4  o 12.054  1.4845 2.0848  0.2846  2.6111  0.3336  0.6810  0.5450  16.047  1.0396 8.0604  2.7811 7.986305       2.969038  
1 1 1 -24 8   5  o 15.465  1.1353 2.4311  0.3512  2.4311  0.3512  ?       ?       15.465  1.1353 ?       ?      ?              ?         
1 1 1 -24 8   6  o 19.459  1.5311 4.4709  0.4536  4.8124  0.5131  3.2489  0.9706  21.745  1.1797 17.173  2.8258 4.572046       3.062140  
1 1 1 -24 8   7  o 7.9623  1.5651 0.8507  0.2836  1.0553  0.2999  -0.8794 0.8721  10.131  1.4800 5.7936  2.7582 4.337460       3.130170  
1 1 1 -24 8   8  o 25.162  1.0509 6.6098  0.5205  7.3710  0.7068  5.7075  0.7695  26.845  1.3164 23.479  1.6386 3.366142       2.101867  
1 1 1 -24 8   9  o 17.903  1.2358 3.6383  0.3997  4.4296  0.5103  2.3825  0.6428  20.834  1.2246 14.971  2.1469 5.863216       2.471555  
1 1 1 -24 8   10 o 39.586  1.3371 16.370  1.0551  18.102  1.5664  14.932  1.4276  41.493  1.8875 37.678  1.8944 3.814365       2.674224  
1 1 1 -24 8   11 o 39.581  1.9948 17.533  1.5770  18.443  2.3050  16.733  2.1622  40.507  2.8452 38.655  2.7968 1.851967       3.989600  
1 1 1 -24 8   12 o 11.134  1.6855 1.3964  0.4709  -0.1524 0.6824  2.8047  0.6507  6.0352  2.7106 16.233  2.0041 -10.19821      3.371061  
1 1 1 -24 8   13 o 8.3476  1.6135 0.7938  0.2354  0.8310  0.2556  0.5862  0.6041  8.9697  1.4249 7.7256  2.8953 1.244048       3.226962  
1 1 1 -24 8   14 o 40.353  1.3612 17.264  1.0978  18.168  1.5799  16.421  1.5266  41.392  1.9084 39.313  1.9417 2.079487       2.722490  
1 1 1 -24 8   15 o 9.0853  1.5993 1.2472  0.2951  1.4598  0.3135  -0.4068 0.8746  11.885  1.3190 6.2855  2.9141 5.599704       3.198679  
1 1 1 -24 8   16 o 14.045  1.5856 2.6881  0.3522  3.3030  0.4237  1.3123  0.6337  17.870  1.1854 10.220  2.9413 7.650162       3.171171  
1 1 1 -24 8   17 o 15.592  1.9366 3.5693  0.5237  4.6850  0.6470  1.4514  0.8915  20.989  1.5414 10.196  3.5533 10.79346       3.873176  
1 1 1 -24 8   18 o 6.0361  1.3901 0.4329  0.2357  0.6435  0.2554  -0.7758 0.6120  7.5723  1.7247 4.5000  2.1806 3.072354       2.780206  
1 1 1 -24 8   19 o 22.346  1.2428 5.3771  0.5165  8.2221  0.7789  3.1445  0.6900  27.925  1.3946 16.768  2.0575 11.15707       2.485576  
1 1 1 -24 8   20 o 19.165  1.8260 4.4820  0.6850  4.4760  0.8899  4.4906  1.0730  19.536  2.2775 18.793  2.8548 0.7431126      3.652022  
1 1 1 -24 8   21 o 4.6262  2.2369 0.0000  0.0000  ?       ?       -0.6927 0.6320  ?       ?      4.6262  2.2369 ?              ?         
1 1 1 -24 8   22 o 13.658  1.3667 1.9968  0.3733  1.9968  0.3733  ?       ?       13.658  1.3667 ?       ?      ?              ?         
1 1 1 -24 8   23 o 10.710  1.5042 1.8463  0.3355  2.4647  0.3963  0.2831  0.6301  15.185  1.3050 6.2338  2.7107 8.951467       3.008480  
1 1 1 -24 8   24 o 11.034  1.9893 0.6105  0.3264  0.2565  0.3422  4.1921  1.0884  5.3006  2.1245 16.767  3.3640 -11.46677      3.978687  
1 1 1 -24 8   25 o 6.8368  1.7023 0.6931  0.3392  0.8923  0.3631  -0.6692 0.9496  8.3059  2.1644 5.3677  2.6280 2.938169       3.404575  
1 1 1 -24 8   26 o 8.6508  1.5345 1.2791  0.3823  1.7193  0.4207  -0.8024 0.9149  12.156  1.7306 5.1456  2.5345 7.010499       3.068995  
1 1 1 -24 9   1  o 13.037  1.3259 1.7751  0.2599  1.7543  0.2882  1.8661  0.6018  13.127  1.0977 12.947  2.4140 0.1803274      2.651802  
1 1 1 -24 9   2  o 19.868  0.9976 3.7135  0.3496  3.3683  0.4004  4.8201  0.7170  18.198  1.1001 21.537  1.6645 -3.339308      1.995186  
1 1 1 -24 9   4  o 23.790  1.0447 5.8238  0.4754  5.8281  0.5924  5.8160  0.7967  23.901  1.2394 23.679  1.6822 0.2215195      2.089453  
1 1 1 -24 9   5  o 16.767  1.0914 2.8548  0.3660  2.8548  0.3660  ?       ?       16.767  1.0914 ?       ?      ?              ?         
1 1 1 -24 9   6  o 13.443  1.9166 2.5459  0.4120  2.9149  0.4620  1.1142  0.9101  16.869  1.3695 10.017  3.5801 6.852130       3.833110  
1 1 1 -24 9   7  o 26.806  1.0905 7.4895  0.5775  8.5081  0.8003  6.3830  0.8341  28.805  1.3893 24.807  1.6812 3.997707       2.180946  
1 1 1 -24 9   8  o 24.715  1.0539 6.3372  0.5062  6.4987  0.6493  6.0868  0.8082  25.211  1.2878 24.219  1.6686 0.9922104      2.107760  
1 1 1 -24 9   9  o 34.223  1.2012 12.218  0.8194  12.616  1.1265  11.771  1.1942  34.881  1.6147 33.565  1.7790 1.316490       2.402499  
1 1 1 -24 9   10 o 12.096  2.9970 1.7168  0.7222  1.7168  0.7222  ?       ?       12.096  2.9970 ?       ?      ?              ?         
1 1 1 -24 9   11 o 8.8000  3.4189 0.0000  0.0000  ?       ?       0.7668  0.8633  ?       ?      8.8000  3.4189 ?              ?         
1 1 1 -24 9   12 o 12.003  1.6234 1.8104  0.3343  2.1009  0.3974  1.1080  0.6180  14.272  1.3923 9.7342  2.9332 4.538235       3.246866  
1 1 1 -24 9   13 f 16.305  1.3954 3.1817  0.3748  3.7129  0.4560  2.0748  0.6582  19.049  1.1969 13.562  2.5211 5.487041       2.790751  
1 1 1 -24 9   14 o 10.695  1.5904 1.0405  0.2660  0.8978  0.2917  1.7442  0.6477  9.1348  1.6578 12.255  2.7147 -3.120395      3.180887  
1 1 1 -24 9   15 o 15.647  1.4737 2.9384  0.3728  3.2438  0.4405  2.1681  0.6996  17.720  1.2431 13.574  2.6724 4.146681       2.947324  
1 1 1 -24 9   18 o 16.523  1.4978 3.5060  0.3991  4.4100  0.4995  1.9102  0.6636  20.594  1.2127 12.451  2.7391 8.142946       2.995548  
1 1 1 -24 9   19 o 23.693  1.2189 6.2122  0.5537  8.2007  0.7903  4.2955  0.7759  27.796  1.4217 19.591  1.9804 8.205111       2.437811  
1 1 1 -24 9   20 o 7.1789  2.1662 0.4598  0.5643  0.7095  0.7074  0.0227  0.9359  7.6827  3.0641 6.6751  3.0628 1.007556       4.332344  
1 1 1 -24 9   21 o 19.119  1.2851 4.3354  0.4474  5.0081  0.5653  3.2077  0.7319  21.727  1.3008 16.510  2.2166 5.217134       2.570102  
1 1 1 -24 9   22 o 11.210  1.6953 1.6269  0.3175  1.6914  0.3604  1.4038  0.6704  12.520  1.4395 9.9009  3.0699 2.618601       3.390655  
1 1 1 -24 9   23 o 6.9178  1.8413 0.4791  0.2836  0.3607  0.3144  0.9963  0.6572  5.6737  2.0963 8.1620  3.0277 -2.488351      3.682552  
1 1 1 -24 9   24 o 14.860  2.0296 2.8992  0.4493  2.8592  0.4966  3.0795  1.0545  16.121  1.5402 13.598  3.7556 2.522645       4.059124  
1 1 1 -24 9   25 o 8.2009  2.1198 0.3346  0.3394  0.0236  0.3612  2.6785  0.9915  4.4859  1.9945 11.916  3.7412 -7.430032      4.239597  
1 1 1 -24 10  1  o 19.363  1.1718 3.8275  0.4538  3.8275  0.4538  ?       ?       19.363  1.1718 ?       ?      ?              ?         
1 1 1 -24 10  2  o 15.612  1.2039 2.6937  0.3267  2.8942  0.3873  2.1992  0.6081  16.852  1.1491 14.371  2.1158 2.480663       2.407743  
1 1 1 -24 10  3  o 20.433  1.1718 4.2548  0.4788  4.2548  0.4788  ?       ?       20.433  1.1718 ?       ?      ?              ?         
1 1 1 -24 10  4  o 23.953  1.1063 6.0638  0.5137  7.5532  0.7163  4.4867  0.7371  27.164  1.3184 20.742  1.7768 6.422499       2.212569  
1 1 1 -24 10  6  o 16.135  1.6512 2.0290  0.3432  1.8314  0.3599  4.0113  1.1400  13.370  1.3459 18.901  3.0157 -5.530397      3.302442  
1 1 1 -24 10  7  o 10.762  2.9757 0.0000  0.0000  ?       ?       1.3437  0.6615  ?       ?      10.762  2.9757 ?              ?         
1 1 1 -24 10  8  o 28.408  1.1392 8.4582  0.6395  9.4605  0.8800  7.3361  0.9311  30.307  1.4518 26.510  1.7561 3.797020       2.278476  
1 1 1 -24 10  9  o 5.8339  1.6805 0.2315  0.2531  0.2789  0.2744  -0.0381 0.6551  5.4791  1.9651 6.1888  2.7268 -0.7097211     3.361097  
1 1 1 -24 10  10 o 14.938  2.1162 2.5881  0.5999  2.5277  0.7735  2.6793  0.9504  14.915  2.6913 14.960  3.2666 -0.4514694E-01 4.232471  
1 1 1 -24 10  12 f 8.1624  1.7125 0.3154  0.2474  0.1108  0.2662  1.6156  0.6710  4.5866  1.8590 11.738  2.8766 -7.151647      3.425058  
1 1 1 -24 10  13 o 16.406  1.1949 2.7556  0.3921  2.7556  0.3921  ?       ?       16.406  1.1949 ?       ?      ?              ?         
1 1 1 -24 10  14 o 10.626  1.4288 1.1734  0.3037  1.1734  0.3037  ?       ?       10.626  1.4288 ?       ?      ?              ?         
1 1 1 -24 10  15 o 7.0472  1.8330 0.4087  0.2556  0.3402  0.2758  0.8263  0.6810  5.7242  1.9781 8.3703  3.0865 -2.646098      3.665982  
1 1 1 -24 10  16 o 10.402  1.3535 1.8011  0.4159  2.7745  0.4615  -2.4050 0.9593  16.230  1.4217 4.5740  2.3036 11.65586       2.707030  
1 1 1 -24 10  17 o 12.717  1.4972 1.7887  0.3060  1.7419  0.3465  1.9542  0.6524  12.861  1.3471 12.574  2.6744 0.2873983      2.994460  
1 1 1 -24 10  18 o 8.3358  3.0539 0.0000  0.0000  ?       ?       0.8529  0.6658  ?       ?      8.3358  3.0539 ?              ?         
1 1 1 -24 10  19 o 12.374  3.2693 2.1396  0.8213  2.1396  0.8213  ?       ?       12.374  3.2693 ?       ?      ?              ?         
1 1 1 -24 10  20 o 4.2722  1.8431 0.0342  0.2870  0.0342  0.2870  ?       ?       4.2722  1.8431 ?       ?      ?              ?         
1 1 1 -24 10  21 o 6.6214  2.8398 0.0000  0.0000  ?       ?       0.3720  0.6740  ?       ?      6.6214  2.8398 ?              ?         
1 1 1 -24 10  22 o 9.2533  1.7478 0.6383  0.2929  0.3042  0.3219  2.2484  0.7066  5.4929  2.0987 13.014  2.7955 -7.520675      3.495599  
1 1 1 -24 10  23 o 14.458  1.5513 2.6240  0.3746  2.7206  0.4423  2.3789  0.7045  15.778  1.4017 13.138  2.7680 2.640018       3.102630  
1 1 1 -24 10  24 o 13.830  2.0027 2.3231  0.4274  2.0815  0.4700  3.4789  1.0278  13.402  1.7534 14.259  3.6012 -0.8575163     4.005317  
1 1 1 -24 10  25 o 14.663  2.1542 2.9668  0.5026  2.7874  0.5610  3.6959  1.1311  15.392  1.8222 13.933  3.9041 1.458682       4.308389  
1 1 1 -24 11  1  o 14.748  1.1829 2.2226  0.3489  2.2226  0.3489  ?       ?       14.748  1.1829 ?       ?      ?              ?         
1 1 1 -24 11  3  o 13.599  2.5451 0.0000  0.0000  ?       ?       2.0721  0.6666  ?       ?      13.599  2.5451 ?              ?         
1 1 1 -24 11  4  o 25.862  1.1590 6.9993  0.5838  8.9995  0.8412  5.1408  0.8109  29.575  1.4222 22.149  1.8305 7.425648       2.318037  
1 1 1 -24 11  5  o 5.5450  2.7308 0.0000  0.0000  ?       ?       -1.8128 1.0529  ?       ?      5.5450  2.7308 ?              ?         
1 1 1 -24 11  6  f 7.7330  3.0245 0.0000  0.0000  ?       ?       0.5148  0.6779  ?       ?      7.7330  3.0245 ?              ?         
1 1 1 -24 11  7  o 42.590  1.4475 19.124  1.2289  21.169  1.8238  17.424  1.6631  44.668  2.0415 40.512  2.0526 4.155842       2.894982  
1 1 1 -24 11  8  o 24.121  1.2660 6.0264  0.5691  9.3685  0.8666  3.4919  0.7546  30.141  1.4375 18.102  2.0844 12.03924       2.532059  
1 1 1 -24 11  9  o 9.5511  3.2182 1.0553  0.7287  1.0553  0.7287  ?       ?       9.5511  3.2182 ?       ?      ?              ?         
1 1 1 -24 11  10 o 7.1924  2.0321 0.2133  0.2769  0.1322  0.2905  1.0174  0.9149  4.8303  1.9487 9.5544  3.5666 -4.724136      4.064257  
1 1 1 -24 11  12 o 14.018  2.6576 0.0000  0.0000  ?       ?       2.2419  0.7181  ?       ?      14.018  2.6576 ?              ?         
1 1 1 -24 11  13 o 13.752  1.6802 2.5283  0.3512  2.8843  0.4031  1.4053  0.7159  16.765  1.2022 10.738  3.1380 6.026228       3.360397  
1 1 1 -24 11  14 o 6.3329  1.9651 -0.2508 0.2682  -0.3681 0.2794  1.1287  0.9585  3.1702  1.5223 9.4956  3.6233 -6.325373      3.930149  
1 1 1 -24 11  15 o 23.889  1.1597 6.1503  0.5314  6.3009  0.6704  5.8959  0.8716  24.521  1.3669 23.257  1.8738 1.264105       2.319429  
1 1 1 -24 11  16 o 6.4214  2.8153 0.0000  0.0000  ?       ?       0.1679  0.6911  ?       ?      6.4214  2.8153 ?              ?         
1 1 1 -24 11  17 o 26.149  1.2441 7.1461  0.6272  10.328  0.9795  4.9352  0.8165  31.117  1.5739 21.182  1.9273 9.934788       2.488270  
1 1 1 -24 11  18 o 6.6934  1.6838 0.5299  0.2876  0.6588  0.3168  -0.0746 0.6860  7.5120  2.0515 5.8747  2.6705 1.637254       3.367544  
1 1 1 -24 11  19 o 14.612  2.2847 3.0908  0.6875  4.0920  0.9359  1.9169  1.0133  18.325  2.5536 10.899  3.7892 7.425495       4.569364  
1 1 1 -24 11  20 o 23.592  1.1582 5.7835  0.5132  5.2182  0.6158  7.0685  0.9285  22.089  1.3940 25.095  1.8499 -3.006327      2.316317  
1 1 1 -24 11  21 o 11.457  1.7385 1.8709  0.3391  2.0607  0.3845  1.2067  0.7193  13.856  1.3874 9.0571  3.1882 4.799092       3.477047  
1 1 1 -24 11  22 o 21.635  1.9897 0.0000  0.0000  ?       ?       5.4885  0.8609  ?       ?      21.635  1.9897 ?              ?         
1 1 1 -24 11  23 o 6.4541  1.6853 0.4564  0.3748  0.8358  0.4034  -1.9379 1.0133  8.0970  2.3521 4.8112  2.4143 3.285821       3.370643  
1 1 1 -24 11  24 o 6.7221  1.7914 0.6328  0.3793  0.8689  0.4151  -0.5630 0.9343  7.9903  2.4033 5.4539  2.6571 2.536386       3.582743  
1 1 1 -24 12  2  o 13.353  1.2872 1.6238  0.2820  1.4574  0.3123  2.3571  0.6555  11.913  1.3109 14.794  2.2156 -2.881269      2.574324  
1 1 1 -24 12  3  o 27.356  1.1306 7.7139  0.6088  9.7616  0.9032  6.0089  0.8242  30.738  1.4692 23.975  1.7188 6.763031       2.261155  
1 1 1 -24 12  4  o 23.611  1.3078 5.7197  0.6176  5.7197  0.6176  ?       ?       23.611  1.3078 ?       ?      ?              ?         
1 1 1 -24 12  5  o 10.930  1.8110 1.8142  0.3682  2.0968  0.3969  0.0667  0.9867  14.273  1.3902 7.5879  3.3445 6.685015       3.621899  
1 1 1 -24 12  6  o 42.707  1.4470 18.710  1.2102  23.060  1.9720  16.082  1.5328  46.447  2.1228 38.967  1.9668 7.480125       2.893918  
1 1 1 -24 12  7  o 41.098  1.4032 17.609  1.1428  20.527  1.7653  15.504  1.4995  43.948  2.0084 38.248  1.9602 5.700447       2.806457  
1 1 1 -24 12  8  o 8.2301  1.9329 0.7438  0.3131  0.7438  0.3131  ?       ?       8.2301  1.9329 ?       ?      ?              ?         
1 1 1 -24 12  9  o 8.6685  2.3217 0.7732  0.5635  0.9819  0.7205  0.4443  0.9044  9.2653  3.1976 8.0716  3.3670 1.193754       4.643400  
1 1 1 -24 12  10 o 6.0716  2.7039 0.0000  0.0000  ?       ?       -0.0995 0.6663  ?       ?      6.0716  2.7039 ?              ?         
1 1 1 -24 12  12 o 16.948  1.2536 2.9530  0.4249  2.9530  0.4249  ?       ?       16.948  1.2536 ?       ?      ?              ?         
1 1 1 -24 12  13 f 18.301  1.2595 3.4645  0.4610  3.4645  0.4610  ?       ?       18.301  1.2595 ?       ?      ?              ?         
1 1 1 -24 12  15 o 26.927  1.7345 8.6336  0.8998  9.5765  1.1844  7.3466  1.3836  29.328  2.0192 24.526  2.8207 4.801414       3.468924  
1 1 1 -24 12  16 o 14.359  1.6399 3.1525  0.4162  4.6087  0.5239  0.6611  0.6853  21.013  1.2466 7.7052  3.0337 13.30796       3.279895  
1 1 1 -24 12  17 o 16.274  1.3016 2.8004  0.3543  2.7162  0.4020  3.0939  0.7504  16.130  1.2460 16.417  2.2855 -0.2868767     2.603134  
1 1 1 -24 12  18 o 17.795  3.3598 0.0000  0.0000  ?       ?       4.3760  1.1521  ?       ?      17.795  3.3598 ?              ?         
1 1 1 -24 12  19 o 23.091  1.4156 5.6974  0.6537  5.6974  0.6537  ?       ?       23.091  1.4156 ?       ?      ?              ?         
1 1 1 -24 12  20 o 9.3127  1.5534 1.3549  0.3129  1.6543  0.3502  0.1679  0.6973  12.407  1.4111 6.2187  2.7678 6.188061       3.106789  
1 1 1 -24 12  22 o 6.3979  1.7652 0.4942  0.3686  0.7355  0.3973  -0.9972 0.9875  7.4843  2.3708 5.3115  2.6160 2.172825       3.530459  
1 1 1 -24 12  23 o 12.334  1.9236 2.7195  0.5013  3.2336  0.5773  1.1432  1.0109  16.744  1.7240 7.9236  3.4393 8.820295       3.847196  
1 1 1 -24 12  24 o 10.160  2.2177 1.4727  0.4265  1.2957  0.4743  2.2203  0.9746  9.7938  2.4300 10.527  3.7106 -0.7326622     4.435491  
1 1 1 -24 13  1  o 16.467  1.2045 2.9322  0.3418  3.0379  0.3988  2.6399  0.6631  17.244  1.1564 15.691  2.1132 1.553299       2.408904  
1 1 1 -24 13  2  f 28.563  1.4291 8.4275  0.8164  8.4275  0.8164  ?       ?       28.563  1.4291 ?       ?      ?              ?         
1 1 1 -24 13  3  o 19.224  1.1888 4.0687  0.4199  4.5118  0.5214  3.2512  0.7081  20.983  1.2424 17.465  2.0273 3.517946       2.377685  
1 1 1 -24 13  4  o 11.921  1.8128 2.2028  0.4069  2.6567  0.4524  0.2801  0.9310  16.047  1.4095 7.7956  3.3403 8.251646       3.625522  
1 1 1 -24 13  5  f 8.9416  1.6980 0.9611  0.2950  1.0628  0.3317  0.5767  0.6448  10.094  1.6431 7.7891  2.9719 2.304986       3.395935  
1 1 1 -24 13  6  o 37.471  1.7317 14.716  1.2977  14.716  1.2977  ?       ?       37.471  1.7317 ?       ?      ?              ?         
1 1 1 -24 13  8  o 8.7683  2.3121 0.7017  0.6114  1.3530  0.8092  -0.1650 0.9335  10.568  3.3873 6.9687  3.1479 3.599362       4.624240  
1 1 1 -24 13  9  o 20.193  1.2439 4.1800  0.5024  4.1800  0.5024  ?       ?       20.193  1.2439 ?       ?      ?              ?         
1 1 1 -24 13  10 o 17.562  1.1769 3.0118  0.3650  2.7875  0.4200  3.7044  0.7381  16.475  1.2747 18.650  1.9787 -2.174883      2.353770  
1 1 1 -24 13  11 f 11.253  2.9301 0.0000  0.0000  ?       ?       1.5152  0.6658  ?       ?      11.253  2.9301 ?              ?         
1 1 1 -24 13  12 o 15.808  1.2184 2.2214  0.3203  1.9173  0.3552  3.5456  0.7413  13.597  1.3062 18.019  2.0570 -4.422332      2.436716  
1 1 1 -24 13  14 o 24.715  1.8382 6.9829  0.8514  10.625  1.3134  4.3429  1.1182  30.743  2.1362 18.686  2.9920 12.05622       3.676341  
1 1 1 -24 13  15 o 6.1411  2.7585 0.0000  0.0000  ?       ?       0.0101  0.7068  ?       ?      6.1411  2.7585 ?              ?         
1 1 1 -24 13  16 o 26.528  1.2123 7.6443  0.6341  9.0654  0.9002  6.2451  0.8932  29.178  1.5426 23.878  1.8704 5.299778       2.424510  
1 1 1 -24 13  18 o 23.207  1.9405 6.7261  0.8817  8.2373  1.2723  5.3296  1.2231  26.228  2.4255 20.185  3.0296 6.042692       3.880930  
1 1 1 -24 13  19 f 20.572  1.3476 4.5142  0.5545  4.5142  0.5545  ?       ?       20.572  1.3476 ?       ?      ?              ?         
1 1 1 -24 13  20 o 19.618  1.4020 4.6627  0.5060  5.7902  0.6693  3.1594  0.7729  23.153  1.4455 16.083  2.4028 7.070210       2.804083  
1 1 1 -24 13  21 o 5.8273  1.7775 0.0673  0.3173  -0.1404 0.3581  0.8261  0.6844  4.0878  1.8835 7.5668  3.0152 -3.478977      3.555087  
1 1 1 -24 13  22 o 6.0920  1.7196 0.3164  0.3897  0.7030  0.4220  -1.9234 1.0157  7.3768  2.4491 4.8071  2.4144 2.569703       3.439147  
1 1 1 -24 13  23 o 10.813  2.3682 1.3483  0.4118  1.0625  0.4399  3.3748  1.1715  8.8641  2.4157 12.762  4.0741 -3.898130      4.736444  
1 1 1 -24 14  1  o 12.990  2.7425 0.0000  0.0000  ?       ?       1.9464  0.6904  ?       ?      12.990  2.7425 ?              ?         
1 1 1 -24 14  2  o 6.6943  1.5588 0.5009  0.2823  0.7383  0.3105  -0.6308 0.6779  8.1979  1.9247 5.1907  2.4524 3.007181       3.117537  
1 1 1 -24 14  3  o 5.4297  1.8324 -0.3077 0.2991  -0.3369 0.3144  -0.0296 0.9706  3.5389  1.6712 7.3204  3.2616 -3.781484      3.664855  
1 1 1 -24 14  4  o 10.614  1.6792 1.1431  0.2797  1.0831  0.3068  1.4371  0.6797  10.223  1.5007 11.006  3.0045 -0.7830610     3.358458  
1 1 1 -24 14  5  o 3.8826  1.7613 -0.1410 0.2953  -0.1410 0.2953  ?       ?       3.8826  1.7613 ?       ?      ?              ?         
1 1 1 -24 14  6  o 11.355  1.4811 1.3352  0.3364  1.3352  0.3364  ?       ?       11.355  1.4811 ?       ?      ?              ?         
1 1 1 -24 14  7  o 24.218  2.1837 6.3187  1.0577  6.3187  1.0577  ?       ?       24.218  2.1837 ?       ?      ?              ?         
1 1 1 -24 14  8  o 38.237  1.7198 15.826  1.1756  15.561  1.3834  16.515  2.2300  38.436  1.7996 38.037  2.9313 0.3985252      3.439618  
1 1 1 -24 14  9  o 10.956  3.1038 0.0000  0.0000  ?       ?       1.4495  0.7111  ?       ?      10.956  3.1038 ?              ?         
1 1 1 -24 14  10 o 9.2750  1.4345 1.3153  0.3205  1.8015  0.3594  -0.5727 0.7082  13.188  1.3624 5.3615  2.5249 7.826910       2.869056  
1 1 1 -24 14  11 o 6.4043  1.9245 -0.5166 0.5458  -2.1235 0.8026  0.8663  0.7445  4.2003  2.1137 8.6083  3.2167 -4.407984      3.849022  
1 1 1 -24 14  13 o 20.507  1.3813 4.9597  0.5158  5.9145  0.6602  3.4648  0.8262  23.699  1.3930 17.315  2.3857 6.384041       2.762603  
1 1 1 -24 14  15 o 30.307  1.2861 9.5913  0.7621  12.917  1.2178  7.4509  0.9770  34.522  1.7637 26.092  1.8722 8.429897       2.572161  
1 1 1 -24 14  16 o 17.353  2.3691 0.0000  0.0000  ?       ?       3.5476  0.8222  ?       ?      17.353  2.3691 ?              ?         
1 1 1 -24 14  17 o 19.665  2.1543 5.1117  0.8019  5.5531  1.0690  4.5438  1.2126  21.438  2.4932 17.892  3.5139 3.546431       4.308531  
1 1 1 -24 14  18 o 16.274  2.3095 0.0000  0.0000  ?       ?       3.1558  0.7517  ?       ?      16.274  2.3095 ?              ?         
1 1 1 -24 14  19 o 13.578  3.0476 0.0000  0.0000  ?       ?       2.5375  0.8072  ?       ?      13.578  3.0476 ?              ?         
1 1 1 -24 14  20 o 17.816  2.3246 0.0000  0.0000  ?       ?       3.8946  0.8283  ?       ?      17.816  2.3246 ?              ?         
1 1 1 -24 14  21 o 6.3004  1.7546 0.4294  0.3664  0.6910  0.3986  -1.0004 0.9318  7.3530  2.3793 5.2477  2.5794 2.105347       3.509186  
1 1 1 -24 14  22 o 7.8699  1.5461 0.9868  0.4126  1.5595  0.4434  -2.7132 1.1271  11.206  2.0552 4.5342  2.3105 6.671472       3.092295  
1 1 1 -24 14  23 o 10.112  2.3422 0.9585  0.3548  0.7009  0.3719  3.5563  1.1811  7.2330  2.2943 12.992  4.0840 -5.758757      4.684341  
1 1 1 -24 15  1  o 15.957  1.2058 2.6109  0.3848  2.6109  0.3848  ?       ?       15.957  1.2058 ?       ?      ?              ?         
1 1 1 -24 15  2  o 13.414  1.5364 1.8709  0.4122  1.8709  0.4122  ?       ?       13.414  1.5364 ?       ?      ?              ?         
1 1 1 -24 15  3  o 10.277  1.8293 0.9782  0.2939  0.8577  0.3192  1.6492  0.7534  8.8612  1.8603 11.692  3.1504 -2.831095      3.658668  
1 1 1 -24 15  4  o 8.8250  1.8665 0.6977  0.2808  0.5874  0.3062  1.2817  0.7047  7.3001  2.0265 10.350  3.1351 -3.049753      3.733026  
1 1 1 -24 15  6  o 21.322  1.6475 4.4941  0.6670  7.1626  1.1553  3.1599  0.8169  25.684  2.2491 16.961  2.4081 8.722273       3.295090  
1 1 1 -24 15  7  o 41.355  1.8142 19.453  1.4183  20.516  1.7829  17.620  2.3405  43.719  2.0390 38.991  3.0013 4.728001       3.628435  
1 1 1 -24 15  8  o 9.4733  1.7150 1.1930  0.2952  1.3216  0.3208  0.4816  0.7543  11.281  1.4219 7.6652  3.1214 3.616223       3.430003  
1 1 1 -24 15  9  o 10.576  1.8358 1.1521  0.3077  1.0607  0.3363  1.6212  0.7617  9.8467  1.7725 11.305  3.2155 -1.458374      3.671653  
1 1 1 -24 15  10 o 16.581  1.2994 2.8629  0.4309  2.8629  0.4309  ?       ?       16.581  1.2994 ?       ?      ?              ?         
1 1 1 -24 15  11 o 20.536  1.6577 4.7073  0.6588  5.2594  1.0964  4.3953  0.8242  21.179  2.5885 19.894  2.0715 1.284138       3.315336  
1 1 1 -24 15  12 o 20.452  1.2893 4.6779  0.4849  4.8861  0.5921  4.2538  0.8449  21.538  1.3747 19.366  2.1815 2.172291       2.578514  
1 1 1 -24 15  13 o 16.081  2.0504 4.0604  0.5839  5.2731  0.7077  1.4740  1.0335  22.168  1.5963 9.9939  3.7773 12.17393       4.100771  
1 1 1 -24 15  14 o 17.714  1.9674 5.3616  0.6222  7.5233  0.7572  0.8697  1.0916  26.712  1.4174 8.7165  3.6707 17.99589       3.934897  
1 1 1 -24 15  15 o 14.505  1.6580 2.4315  0.3575  2.4043  0.3968  2.5491  0.8238  15.099  1.3140 13.911  3.0445 1.187493       3.315960  
1 1 1 -24 15  16 f 17.664  2.3903 4.5622  0.8374  6.8698  1.1892  2.2921  1.1795  23.843  2.4938 11.484  4.0787 12.35913       4.780662  
1 1 1 -24 15  17 o 4.4025  2.1895 0.0000  0.0000  ?       ?       -1.4050 0.7545  ?       ?      4.4025  2.1895 ?              ?         
1 1 1 -24 15  18 o 9.8337  1.5852 1.5674  0.3335  1.9090  0.3716  0.1558  0.7554  13.335  1.3934 6.3323  2.8477 7.002777       3.170325  
1 1 1 -24 15  19 o 14.671  1.8110 3.2041  0.4274  3.8016  0.5061  1.7180  0.7981  18.827  1.3439 10.516  3.3634 8.311715       3.621958  
1 1 1 -24 15  20 o 10.146  1.8187 1.7475  0.4271  2.0404  0.4713  0.4027  1.0101  13.361  1.7638 6.9320  3.1812 6.428945       3.637453  
1 1 1 -24 15  21 f 8.5333  2.2001 0.4720  0.3729  0.1234  0.3994  2.8391  1.0408  4.9426  2.1537 12.124  3.8370 -7.181351      4.400147  
1 1 1 -24 15  22 o 10.472  2.2875 1.2681  0.3661  1.0738  0.3861  2.9948  1.1513  9.1845  2.1398 11.758  4.0437 -2.573923      4.574917  
1 1 1 -24 16  1  o 6.9818  1.8494 0.5225  0.3279  0.6698  0.3446  -0.8931 1.0682  7.6841  2.1554 6.2796  3.0060 1.404495       3.698892  
1 1 1 -24 16  2  f 10.592  3.2004 0.0000  0.0000  ?       ?       1.3990  0.7350  ?       ?      10.592  3.2004 ?              ?         
1 1 1 -24 16  3  o 14.680  1.6768 2.9215  0.3864  3.5435  0.4604  1.4399  0.7106  18.548  1.2412 10.812  3.1155 7.735800       3.353646  
1 1 1 -24 16  4  o 14.231  1.3919 1.3932  0.2976  1.0601  0.3181  3.7334  0.8432  10.055  1.5820 18.406  2.2906 -8.351672      2.783786  
1 1 1 -24 16  5  o 9.2503  3.3272 1.0182  0.7871  1.0182  0.7871  ?       ?       9.2503  3.3272 ?       ?      ?              ?         
1 1 1 -24 16  6  o 28.841  1.5150 9.0080  0.7532  8.9067  0.8702  9.3103  1.5038  29.173  1.4915 28.509  2.6375 0.6643372      3.030042  
1 1 1 -24 16  7  o 7.6752  1.4507 0.7937  0.3056  1.1409  0.3332  -1.0468 0.7670  10.383  1.6043 4.9670  2.4176 5.416462       2.901479  
1 1 1 -24 16  8  o 17.500  1.3478 3.4786  0.4065  3.6631  0.4783  2.9989  0.7711  18.769  1.2742 16.230  2.3755 2.538803       2.695653  
1 1 1 -24 16  9  o 13.446  3.0675 0.0000  0.0000  ?       ?       2.2967  0.8069  ?       ?      13.446  3.0675 ?              ?         
1 1 1 -24 16  10 o 12.441  3.1430 0.0000  0.0000  ?       ?       2.0194  0.7828  ?       ?      12.441  3.1430 ?              ?         
1 1 1 -24 16  11 o 11.329  1.7098 1.4251  0.6297  -1.7652 0.9907  3.5870  0.8156  5.0589  2.5150 17.600  2.3169 -12.54116      3.419595  
1 1 1 -24 16  12 o 16.245  1.9768 4.1467  0.6504  6.2986  0.8302  0.7280  1.0464  24.133  1.7200 8.3572  3.5598 15.77542       3.953562  
1 1 1 -24 16  13 o 17.215  1.3873 3.1217  0.4777  3.1217  0.4777  ?       ?       17.215  1.3873 ?       ?      ?              ?         
1 1 1 -24 16  14 o 4.5903  1.5628 -0.2419 0.3115  -0.0516 0.3241  -2.5462 1.1279  4.2339  1.8857 4.9468  2.4927 -0.7128859     3.125620  
1 1 1 -24 16  15 o 17.432  2.4945 4.5447  0.8179  5.1691  1.0359  3.5111  1.3328  20.665  2.5065 14.199  4.3136 6.465127       4.988931  
1 1 1 -24 16  16 o 11.607  1.5423 1.4608  0.3580  1.4608  0.3580  ?       ?       11.607  1.5423 ?       ?      ?              ?         
1 1 1 -24 16  17 o 22.447  1.3988 5.4114  0.6280  5.4114  0.6280  ?       ?       22.447  1.3988 ?       ?      ?              ?         
1 1 1 -24 16  18 o 6.6057  2.9352 0.0000  0.0000  ?       ?       0.2928  0.7810  ?       ?      6.6057  2.9352 ?              ?         
1 1 1 -24 16  19 o 7.6908  1.3985 0.9067  0.3226  1.3161  0.3523  -1.2209 0.8031  10.807  1.6301 4.5746  2.2729 6.232282       2.797023  
1 1 1 -24 16  20 o 10.584  2.0448 1.6795  0.3823  1.6894  0.4070  1.6055  1.1142  12.220  1.6654 8.9484  3.7352 3.271382       4.089658  
1 1 1 -24 16  21 o 7.7453  1.7722 0.9736  0.3887  1.2263  0.4207  -0.5021 1.0165  9.7877  2.2022 5.7028  2.7772 4.084873       3.544394  
1 1 1 -24 17  1  o 6.6538  2.8437 0.0000  0.0000  ?       ?       0.2522  0.6717  ?       ?      6.6538  2.8437 ?              ?         
1 1 1 -24 17  2  o 18.059  1.2511 3.3892  0.4519  3.3892  0.4519  ?       ?       18.059  1.2511 ?       ?      ?              ?         
1 1 1 -24 17  3  f 23.436  1.3216 5.7302  0.6194  5.7302  0.6194  ?       ?       23.436  1.3216 ?       ?      ?              ?         
1 1 1 -24 17  4  o 4.5845  2.2716 -1.4700 0.7813  -1.4700 0.7813  ?       ?       4.5845  2.2716 ?       ?      ?              ?         
1 1 1 -24 17  5  o 17.010  1.9447 4.0460  0.4702  4.4945  0.5319  2.4413  1.0061  20.777  1.2800 13.242  3.6727 7.534596       3.889320  
1 1 1 -24 17  6  o 4.5297  1.9356 0.0462  0.3111  0.0462  0.3111  ?       ?       4.5297  1.9356 ?       ?      ?              ?         
1 1 1 -24 17  7  o 17.986  1.5101 3.9544  0.4617  4.6892  0.5773  2.6498  0.7692  21.150  1.3647 14.822  2.6943 6.328310       3.020221  
1 1 1 -24 17  8  o 12.445  1.6153 2.4547  0.4039  3.4257  0.4856  0.2771  0.7273  18.071  1.3436 6.8193  2.9379 11.25188       3.230566  
1 1 1 -24 17  9  o 16.318  2.4509 0.0000  0.0000  ?       ?       3.1301  0.7999  ?       ?      16.318  2.4509 ?              ?         
1 1 1 -24 17  10 o 12.259  1.7105 1.5775  0.3352  1.4394  0.3726  2.1641  0.7678  11.577  1.6093 12.942  3.0189 -1.365519      3.421023  
1 1 1 -24 17  11 f 18.243  2.0564 4.5971  0.6336  5.9331  0.8061  2.4389  1.0246  23.450  1.7188 13.035  3.7363 10.41528       4.112743  
1 1 1 -24 17  12 o 10.225  3.2349 0.0000  0.0000  ?       ?       1.4312  0.7398  ?       ?      10.225  3.2349 ?              ?         
1 1 1 -24 17  13 f 9.2946  1.8716 0.5665  0.2901  0.3054  0.3111  2.3032  0.8024  5.5421  2.0776 13.047  3.1137 -7.504830      3.743220  
1 1 1 -24 17  14 o 17.795  2.4790 4.8071  0.8569  6.3405  1.1497  2.8907  1.2852  22.875  2.5129 12.715  4.2739 10.15984       4.957963  
1 1 1 -24 17  15 o 14.055  1.7247 3.1621  0.4532  4.4152  0.5590  0.7576  0.7743  20.335  1.3744 7.7751  3.1637 12.56019       3.449314  
1 1 1 -24 17  16 o 14.087  1.4644 2.1457  0.4126  2.1457  0.4126  ?       ?       14.087  1.4644 ?       ?      ?              ?         
1 1 1 -24 17  17 f 6.5248  2.2004 0.5099  0.3407  0.5099  0.3407  ?       ?       6.5248  2.2004 ?       ?      ?              ?         
1 1 1 -24 17  18 o 12.302  1.7288 2.6034  0.3973  3.1375  0.4546  0.8775  0.8173  16.998  1.3373 7.6061  3.1884 9.391705       3.457515  
1 1 1 -24 17  19 o 6.5964  1.6418 0.5804  0.3402  0.8512  0.3561  -2.2534 1.1521  8.2543  2.1398 4.9385  2.4907 3.315828       3.283689  
1 1 1 -24 17  20 o 7.3207  2.2190 0.6999  0.3530  0.6999  0.3530  ?       ?       7.3207  2.2190 ?       ?      ?              ?         
1 1 1 -24 18  1  o 19.786  1.2146 4.4124  0.4439  4.8056  0.5517  3.6904  0.7477  21.423  1.2877 18.149  2.0599 3.274691       2.429240  
1 1 1 -24 18  3  o 19.144  2.4927 4.2897  0.9544  4.2897  0.9544  ?       ?       19.144  2.4927 ?       ?      ?              ?         
1 1 1 -24 18  4  o 8.6573  1.3739 1.1259  0.3256  1.6627  0.3650  -0.9635 0.7201  12.533  1.4561 4.7817  2.3302 7.751173       2.747725  
1 1 1 -24 18  5  o 15.797  1.3584 2.6255  0.4292  2.6255  0.4292  ?       ?       15.797  1.3584 ?       ?      ?              ?         
1 1 1 -24 18  6  o 11.524  1.6993 1.6774  0.3269  1.7728  0.3732  1.3623  0.6780  12.928  1.4433 10.120  3.0769 2.808331       3.398622  
1 1 1 -24 18  7  o 13.031  1.4946 1.8099  0.3895  1.8099  0.3895  ?       ?       13.031  1.4946 ?       ?      ?              ?         
1 1 1 -24 18  8  o 8.5269  1.5093 1.0778  0.3195  1.4169  0.3526  -0.4819 0.7561  11.532  1.5286 5.5218  2.6029 6.010246       3.018573  
1 1 1 -24 18  9  o 22.507  1.4263 5.3410  0.6421  5.3410  0.6421  ?       ?       22.507  1.4263 ?       ?      ?              ?         
1 1 1 -24 18  10 o 14.556  1.5115 2.2566  0.4400  2.2566  0.4400  ?       ?       14.556  1.5115 ?       ?      ?              ?         
1 1 1 -24 18  11 o 13.312  1.5645 1.9105  0.4165  1.9105  0.4165  ?       ?       13.312  1.5645 ?       ?      ?              ?         
1 1 1 -24 18  12 o 9.6063  3.3747 0.0000  0.0000  ?       ?       1.3503  0.8055  ?       ?      9.6063  3.3747 ?              ?         
1 1 1 -24 18  13 o 15.453  2.1586 3.3772  0.8393  6.7125  1.2166  0.3487  1.1594  23.354  2.6047 7.5510  3.4430 15.80329       4.317270  
1 1 1 -24 18  14 o 17.721  1.3431 3.3477  0.4760  3.3477  0.4760  ?       ?       17.721  1.3431 ?       ?      ?              ?         
1 1 1 -24 18  15 o 12.668  1.8167 2.2407  0.3669  2.4037  0.4136  1.6388  0.7948  14.970  1.3813 10.366  3.3606 4.603524       3.633394  
1 1 1 -24 18  16 f 17.000  1.4173 3.1237  0.4819  3.1237  0.4819  ?       ?       17.000  1.4173 ?       ?      ?              ?         
1 1 1 -24 18  17 o 5.4222  1.7516 0.0758  0.3027  0.0398  0.3262  0.2992  0.8129  4.4044  1.9326 6.4400  2.9218 -2.035552      3.503130  
1 1 1 -24 18  18 o 8.2421  2.1710 0.7693  0.3274  0.6874  0.3427  1.6265  1.1085  7.3832  2.1755 9.1011  3.7576 -1.717862      4.341924  
1 1 1 -24 18  19 o 15.474  2.1204 4.4684  0.6318  5.4063  0.7430  2.0202  1.2005  21.655  1.7157 9.2941  3.8782 12.36071       4.240746  
1 1 1 -24 19  2  o 6.5831  2.1128 -0.3763 0.6074  -1.0537 0.7719  0.7250  0.9843  4.8948  2.3902 8.2714  3.4846 -3.376608      4.225574  
1 1 1 -24 19  3  o 16.225  1.2792 2.7521  0.4151  2.7521  0.4151  ?       ?       16.225  1.2792 ?       ?      ?              ?         
1 1 1 -24 19  4  o 8.8998  1.9834 0.9053  0.3439  0.9053  0.3439  ?       ?       8.8998  1.9834 ?       ?      ?              ?         
1 1 1 -24 19  5  o 17.109  1.2776 3.0562  0.4372  3.0562  0.4372  ?       ?       17.109  1.2776 ?       ?      ?              ?         
1 1 1 -24 19  6  o 13.450  1.4272 1.9075  0.3839  1.9075  0.3839  ?       ?       13.450  1.4272 ?       ?      ?              ?         
1 1 1 -24 19  7  o 15.338  2.4211 0.0000  0.0000  ?       ?       2.7312  0.7427  ?       ?      15.338  2.4211 ?              ?         
1 1 1 -24 19  8  o 18.545  2.0445 4.7345  0.6440  6.1582  0.8310  2.5938  1.0190  23.767  1.7482 13.323  3.6965 10.44363       4.089095  
1 1 1 -24 19  9  o 17.956  1.3633 3.4536  0.4191  3.3091  0.4796  3.9210  0.8626  17.677  1.3564 18.234  2.3652 -0.5571861     2.726572  
1 1 1 -24 19  10 o 8.0506  3.1564 0.0000  0.0000  ?       ?       0.8311  0.7393  ?       ?      8.0506  3.1564 ?              ?         
1 1 1 -24 19  11 o 10.382  1.9091 1.0205  0.3304  0.7653  0.3636  2.2278  0.7909  7.9708  2.2071 12.793  3.1157 -4.821893      3.818205  
1 1 1 -24 19  12 o 9.4355  2.6923 1.2212  0.7762  0.5392  0.9698  2.4373  1.2949  7.5290  3.3174 11.342  4.2413 -3.812827      5.384614  
1 1 1 -24 19  13 o 4.1909  2.0986 0.0000  0.0000  ?       ?       -1.6831 0.7612  ?       ?      4.1909  2.0986 ?              ?         
1 1 1 -24 19  14 o 11.471  1.3175 2.1068  0.4378  3.6830  0.5254  -1.4733 0.7918  18.489  1.4208 4.4544  2.2192 14.03417       2.635048  
1 1 1 -24 19  15 o 13.978  1.8093 2.4580  0.3956  2.4320  0.4455  2.5551  0.8608  14.905  1.4944 13.050  3.2955 1.855689       3.618515  
1 1 1 -24 19  17 o 9.3817  1.6973 1.5104  0.4216  1.9008  0.4651  -0.2870 0.9980  12.799  1.8170 5.9646  2.8674 6.834169       3.394588  
1 1 1 -24 19  18 o 13.845  1.6340 3.6675  0.6691  5.7540  0.7948  -1.4119 1.2400  22.214  1.7888 5.4757  2.7349 16.73874       3.267959  
1 1 1 -24 20  1  o 7.2009  2.1388 0.1870  0.2975  0.0813  0.3096  1.4522  1.0714  4.6073  1.9483 9.7945  3.8081 -5.187226      4.277572  
1 1 1 -24 20  2  o 8.6461  1.7376 0.2620  0.3031  -0.1180 0.3310  2.2308  0.7534  4.1056  1.8633 13.187  2.9335 -9.081038      3.475236  
1 1 1 -24 20  3  o 8.4079  3.1587 0.0000  0.0000  ?       ?       0.8995  0.7198  ?       ?      8.4079  3.1587 ?              ?         
1 1 1 -24 20  4  o 6.4676  2.8962 0.0000  0.0000  ?       ?       0.0885  0.7739  ?       ?      6.4676  2.8962 ?              ?         
1 1 1 -24 20  5  o 21.288  1.2290 4.6635  0.4646  4.3331  0.5376  5.6382  0.9233  20.270  1.3261 22.307  2.0696 -2.037214      2.457988  
1 1 1 -24 20  6  o 16.015  1.7933 3.8037  0.4896  5.5096  0.6303  1.2069  0.7776  22.780  1.3834 9.2508  3.3091 13.52929       3.586644  
1 1 1 -24 20  7  o 15.382  2.0873 2.9886  0.4743  2.9520  0.5226  3.1594  1.1287  16.507  1.5831 14.257  3.8627 2.250280       4.174505  
1 1 1 -24 20  8  o 20.716  1.4810 4.6072  0.6136  4.6072  0.6136  ?       ?       20.716  1.4810 ?       ?      ?              ?         
1 1 1 -24 20  10 o 13.913  1.7615 2.7161  0.4020  3.1504  0.4758  1.6336  0.7513  17.179  1.3849 10.646  3.2394 6.532294       3.523001  
1 1 1 -24 20  11 o 13.371  4.3563 0.0000  0.0000  ?       ?       3.3716  1.3352  ?       ?      13.371  4.3563 ?              ?         
1 1 1 -24 20  12 o 15.789  1.5426 2.9579  0.4131  2.9814  0.4862  2.8969  0.7833  16.603  1.4643 14.974  2.7155 1.628325       3.085140  
1 1 1 -24 20  13 o 17.979  1.9654 5.0932  0.6005  7.4133  0.7760  1.6313  0.9480  26.117  1.4857 9.8421  3.6391 16.27467       3.930747  
1 1 1 -24 20  14 o 11.943  1.7236 1.0542  0.3320  0.6044  0.3581  3.8080  0.8860  6.8893  2.2560 16.997  2.6064 -10.10740      3.447118  
1 1 1 -24 20  15 o 8.6608  1.9554 1.1003  0.3580  1.1658  0.3788  0.5527  1.0948  9.9065  1.9818 7.4151  3.3715 2.491426       3.910874  
1 1 1 -24 20  16 o 5.9182  2.8969 0.0000  0.0000  ?       ?       -0.5201 1.1521  ?       ?      5.9182  2.8969 ?              ?         
1 1 1 -24 20  17 o 14.998  2.2830 2.7862  0.4803  2.4946  0.5150  4.7374  1.3320  14.659  1.7565 15.336  4.2145 -0.6770153     4.565912  
1 1 1 -24 21  1  o 2.8823  1.4359 -0.7741 0.3311  -0.7741 0.3311  ?       ?       2.8823  1.4359 ?       ?      ?              ?         
1 1 1 -24 21  2  o 5.9094  1.7827 0.2352  0.2972  0.2409  0.3238  0.2046  0.7492  5.2827  2.0835 6.5362  2.8932 -1.253483      3.565388  
1 1 1 -24 21  3  o 5.5357  2.6052 0.0000  0.0000  ?       ?       -0.3811 0.7515  ?       ?      5.5357  2.6052 ?              ?         
1 1 1 -24 21  4  f 11.616  1.6724 2.1710  0.3673  2.6697  0.4204  0.5637  0.7547  15.880  1.3237 7.3515  3.0717 8.528202       3.344819  
1 1 1 -24 21  5  o 23.144  1.7008 6.8656  0.6576  7.6402  0.7856  5.0521  1.2021  26.689  1.4717 19.599  3.0667 7.089750       3.401582  
1 1 1 -24 21  6  o 13.637  1.5743 2.0153  0.4294  2.0153  0.4294  ?       ?       13.637  1.5743 ?       ?      ?              ?         
1 1 1 -24 21  7  o 9.5435  1.3896 1.5259  0.3609  2.1621  0.4006  -1.2117 0.8311  14.222  1.4084 4.8648  2.3959 9.357441       2.779237  
1 1 1 -24 21  8  o 8.3586  1.9382 0.8335  0.3127  0.7907  0.3418  1.0537  0.7747  8.1236  2.0915 8.5935  3.2638 -0.4698238     3.876473  
1 1 1 -24 21  9  o 5.4328  1.8543 -0.8065 0.6209  -1.4885 0.9076  -0.2064 0.8514  4.8576  2.4139 6.0080  2.8154 -1.150373      3.708575  
1 1 1 -24 21  10 o 4.6380  1.6037 -0.2818 0.3330  -0.0877 0.3433  -3.3619 1.3675  4.2003  1.9026 5.0757  2.5822 -0.8753710     3.207454  
1 1 1 -24 21  11 o 14.331  1.8084 2.6281  0.4218  2.6842  0.4860  2.4571  0.8490  15.666  1.5511 12.996  3.2672 2.670122       3.616745  
1 1 1 -24 21  12 o 22.617  1.6261 6.4489  0.6675  8.9067  0.9350  3.8943  0.9532  28.199  1.6579 17.034  2.7980 11.16435       3.252289  
1 1 1 -24 21  13 o 11.092  1.5511 2.3723  0.4390  3.0239  0.4795  -1.0044 1.0916  16.609  1.4434 5.5753  2.7459 11.03376       3.102152  
1 1 1 -24 21  14 o 7.0266  1.9962 0.5998  0.3533  0.6372  0.3710  0.2353  1.1577  7.0906  2.2956 6.9626  3.2664 0.1279335      3.992374  
1 1 1 -24 21  15 o 7.0854  2.1557 0.4505  0.3401  0.3359  0.3556  1.6757  1.1626  5.5347  2.1835 8.6361  3.7175 -3.101418      4.311310  
1 1 1 -24 22  1  o 11.509  1.6483 2.1476  0.3642  2.6668  0.4190  0.5421  0.7368  15.837  1.3228 7.1814  3.0196 8.655609       3.296634  
1 1 1 -24 22  2  o 11.804  3.1799 0.0000  0.0000  ?       ?       1.9713  0.7676  ?       ?      11.804  3.1799 ?              ?         
1 1 1 -24 22  3  o 12.942  1.6895 2.8141  0.4259  3.7104  0.5022  0.5178  0.8038  18.661  1.3455 7.2222  3.0995 11.43923       3.378947  
1 1 1 -24 22  4  o 9.7944  1.4628 1.6635  0.4004  2.2889  0.4360  -1.7039 1.0117  14.545  1.4988 5.0442  2.5124 9.500299       2.925522  
1 1 1 -24 22  5  o 8.4786  1.8977 0.8634  0.2964  0.8312  0.3208  1.0512  0.7756  8.4121  1.9440 8.5450  3.2597 -0.1328373     3.795409  
1 1 1 -24 22  6  o 11.812  1.5531 1.5216  0.3669  1.5216  0.3669  ?       ?       11.812  1.5531 ?       ?      ?              ?         
1 1 1 -24 22  7  o 7.5297  1.8858 -0.0316 0.3059  -0.3526 0.3291  2.0135  0.8306  3.4979  1.6730 11.562  3.3803 -8.063745      3.771622  
1 1 1 -24 22  8  o 6.2904  2.1605 -0.6430 0.7970  -0.8407 0.9859  -0.2704 1.3538  5.6316  2.7411 6.9491  3.3403 -1.317446      4.321025  
1 1 1 -24 22  9  o 4.7662  1.5275 -0.0313 0.2974  0.1767  0.3181  -1.4722 0.8372  4.9300  2.0205 4.6025  2.2915 0.3274355      3.055021  
1 1 1 -24 22  10 o 10.022  1.4766 1.7611  0.3691  2.3353  0.4134  -0.4952 0.8195  14.650  1.4110 5.3938  2.5942 9.256431       2.953105  
1 1 1 -24 22  11 o 13.837  1.8779 2.5261  0.3971  2.5146  0.4430  2.5731  0.8958  15.111  1.4658 12.564  3.4580 2.546863       3.755822  
1 1 1 -24 22  12 o 7.8385  1.8934 -0.3214 0.3150  -0.7068 0.3356  2.5331  0.9133  2.9668  1.4734 12.710  3.4884 -9.743491      3.786832  
1 1 1 -24 22  13 o 6.1797  1.9761 0.3041  0.3572  0.2762  0.3751  0.5762  1.1698  5.3492  2.1934 7.0101  3.2878 -1.660919      3.952273  
1 1 1 -24 22  14 o 5.3659  1.8516 -0.1589 0.3726  -0.1993 0.3932  0.1967  1.1666  4.0997  1.9198 6.6321  3.1668 -2.532335      3.703244  
1 1 1 -24 23  1  o 15.054  1.3272 2.4190  0.3996  2.4190  0.3996  ?       ?       15.054  1.3272 ?       ?      ?              ?         
1 1 1 -24 23  3  o 3.9227  1.9882 0.0000  0.0000  ?       ?       -2.2452 0.7883  ?       ?      3.9227  1.9882 ?              ?         
1 1 1 -24 23  4  o 18.020  1.2788 3.4520  0.4609  3.4520  0.4609  ?       ?       18.020  1.2788 ?       ?      ?              ?         
1 1 1 -24 23  6  o 12.807  1.8288 1.3926  0.6837  5.4910  1.1134  -1.0885 0.8663  20.608  2.7013 5.0067  2.4661 15.60160       3.657665  
1 1 1 -24 23  7  o 13.519  4.5419 0.0000  0.0000  ?       ?       3.9839  1.4514  ?       ?      13.519  4.5419 ?              ?         
1 1 1 -24 23  10 o 10.604  3.5402 0.0000  0.0000  ?       ?       1.8792  0.8818  ?       ?      10.604  3.5402 ?              ?         
1 1 1 -24 23  11 f 11.785  1.8007 2.6741  0.4947  3.2054  0.5501  0.4276  1.1311  16.751  1.6419 6.8190  3.2054 9.931789       3.601413  
1 1 1 -24 23  12 o 6.2996  1.8244 0.4832  0.3773  0.6576  0.4007  -0.8786 1.1198  7.0025  2.3865 5.5967  2.7602 1.405708       3.648835  
1 1 1 -24 23  13 o 8.5350  1.6158 1.2774  0.4169  1.6652  0.4431  -1.7128 1.2303  11.835  1.8720 5.2353  2.6343 6.599495       3.231678  
1 1 1 -24 24  1  o 5.8209  2.7180 0.0000  0.0000  ?       ?       -0.0418 0.7783  ?       ?      5.8209  2.7180 ?              ?         
1 1 1 -24 24  2  o 7.8106  2.0861 0.7616  0.3321  0.7616  0.3321  ?       ?       7.8106  2.0861 ?       ?      ?              ?         
1 1 1 -24 24  3  o 9.7039  3.4565 0.0000  0.0000  ?       ?       1.6580  0.8477  ?       ?      9.7039  3.4565 ?              ?         
1 1 1 -24 24  4  o 10.377  3.6790 2.0307  0.9593  2.0307  0.9593  ?       ?       10.377  3.6790 ?       ?      ?              ?         
1 1 1 -24 24  6  o 14.236  1.8431 2.5642  0.3911  2.5405  0.4340  2.6668  0.9025  15.298  1.4184 13.174  3.4023 2.123955       3.686126  
1 1 1 -24 24  7  o 6.9034  3.0798 0.0000  0.0000  ?       ?       0.4112  0.8679  ?       ?      6.9034  3.0798 ?              ?         
1 1 1 -24 24  8  o 6.9673  2.2243 0.6236  0.3492  0.6236  0.3492  ?       ?       6.9673  2.2243 ?       ?      ?              ?         
1 1 1 -24 24  9  o 4.3309  2.1792 0.0000  0.0000  ?       ?       -1.6318 0.8447  ?       ?      4.3309  2.1792 ?              ?         
1 1 1 -24 24  10 o 3.8359  1.4026 -1.1338 0.3723  -0.9851 0.3956  -2.2808 1.0988  2.9866  1.5028 4.6852  2.3688 -1.698546      2.805298  
1 1 1 -24 24  11 o 8.3143  1.7279 1.1960  0.3976  1.4805  0.4294  -0.5171 1.0537  10.921  2.0415 5.7077  2.7884 5.213226       3.455837  
1 1 1 -24 25  1  o 7.7045  2.1410 0.7459  0.3416  0.7459  0.3416  ?       ?       7.7045  2.1410 ?       ?      ?              ?         
1 1 1 -24 25  2  f 4.8510  1.7041 -1.4090 0.6024  -0.2502 0.8907  -2.3856 0.8177  5.8214  2.7767 3.8807  1.9765 1.940733       3.408281  
1 1 1 -24 25  3  o 6.1763  2.1005 -0.2049 0.3591  -0.3595 0.3742  1.5918  1.2755  3.7095  1.7766 8.6431  3.8068 -4.933547      4.200912  
1 1 1 -24 25  4  o 13.664  3.2325 0.0000  0.0000  ?       ?       2.9191  0.8707  ?       ?      13.664  3.2325 ?              ?         
1 1 1 -24 25  5  o 8.7100  1.7261 1.1806  0.3279  1.2971  0.3596  0.6054  0.7990  10.601  1.6962 6.8185  3.0069 3.782994       3.452299  
1 1 1 -24 25  8  o 12.837  2.2021 1.7614  0.3929  1.4724  0.4165  4.0880  1.1819  10.976  1.9689 14.699  3.9395 -3.722376      4.404128  
1 1 1 -24 26  1  o 8.1445  3.7416 0.0000  0.0000  ?       ?       1.4877  1.4014  ?       ?      8.1445  3.7416 ?              ?         
1 1 1 -24 26  2  o 3.9372  1.8153 -0.1258 0.3334  -0.1258 0.3334  ?       ?       3.9372  1.8153 ?       ?      ?              ?         
1 1 1 -24 26  3  o 11.175  1.2601 2.1581  0.4310  3.6433  0.5052  -1.8146 0.8262  18.182  1.3893 4.1690  2.1027 14.01265       2.520191  
1 1 1 -24 26  4  o 8.7154  3.3293 0.0000  0.0000  ?       ?       1.3914  0.8100  ?       ?      8.7154  3.3293 ?              ?         
1 1 1 -24 26  5  o 11.915  1.8238 1.4265  0.3244  1.1550  0.3502  3.0627  0.8597  9.7762  1.8584 14.053  3.1387 -4.276794      3.647594  
1 1 1 -23 -13 5  o 4.1784  1.1196 0.1172  0.1546  0.3117  0.1935  -0.2267 0.2573  5.1739  1.6561 3.1830  1.5072 1.990844       2.239219  
1 1 1 -23 -13 6  o 4.5209  1.0860 0.1684  0.1505  0.4130  0.1948  -0.1948 0.2373  5.9286  1.6038 3.1132  1.4648 2.815386       2.172000  
1 1 1 -23 -13 7  o 7.4889  1.0044 0.7031  0.1743  1.3114  0.2383  0.0040  0.2555  11.125  1.0711 3.8525  1.6995 7.272795       2.008816  
1 1 1 -23 -13 8  o 7.4901  1.0221 0.5896  0.1467  0.4486  0.1830  0.8435  0.2455  6.2363  1.4861 8.7439  1.4037 -2.507594      2.044245  
1 1 1 -23 -13 9  o 4.9120  1.1905 0.2338  0.1425  0.1217  0.1795  0.4243  0.2341  3.9001  1.5473 5.9239  1.8097 -2.023832      2.380990  
1 1 1 -23 -13 10 o 7.0223  0.9836 0.4011  0.1347  0.1472  0.1569  1.1136  0.2629  3.9396  1.4758 10.105  1.3007 -6.165478      1.967126  
1 1 1 -23 -13 11 o 3.5273  1.0512 0.0198  0.1240  -0.0547 0.1545  0.1545  0.2078  2.8308  1.2796 4.2238  1.6681 -1.392963      2.102326  
1 1 1 -23 -13 12 o 3.9790  1.0779 0.0007  0.1408  -0.2322 0.1821  0.3468  0.2220  2.5389  1.2216 5.4192  1.7762 -2.880330      2.155760  
1 1 1 -23 -13 13 o 3.9781  1.1144 0.1215  0.1371  0.1986  0.1748  -0.0017 0.2210  4.3612  1.5680 3.5950  1.5839 0.7662365      2.228792  
1 1 1 -23 -13 14 o 9.6616  2.2528 1.0955  0.6060  3.3514  1.0303  -0.0979 0.7493  13.769  3.6725 5.5544  2.6103 8.214478       4.505682  
1 1 1 -23 -13 15 o 5.8115  1.9521 -0.2234 0.5755  0.4942  0.9762  -0.6056 0.7124  6.8176  3.1281 4.8054  2.3361 2.012149       3.904200  
1 1 1 -23 -13 16 o 4.6270  1.6516 -1.6436 0.6068  -0.6170 0.9923  -2.2566 0.7668  5.5281  2.7019 3.7260  1.9002 1.802142       3.303165  
1 1 1 -23 -13 17 o 7.4599  2.2708 0.6959  0.6004  1.7515  1.0149  0.1276  0.7447  9.0615  3.6477 5.8583  2.7057 3.203176       4.541634  
1 1 1 -23 -12 2  o 8.3053  1.8683 0.8032  0.5218  -0.9294 0.7952  2.1138  0.6916  4.7177  2.3264 11.893  2.9241 -7.175201      3.736682  
1 1 1 -23 -12 3  o 5.9453  1.9569 0.0000  0.0000  ?       ?       0.4308  0.2694  ?       ?      5.9453  1.9569 ?              ?         
1 1 1 -23 -12 4  o 3.0067  1.4335 0.0000  0.0000  ?       ?       -0.2352 0.2367  ?       ?      3.0067  1.4335 ?              ?         
1 1 1 -23 -12 6  o 11.060  0.8455 1.3080  0.1831  1.6316  0.2628  1.0026  0.2553  12.472  1.0535 9.6483  1.3229 2.823798       1.691082  
1 1 1 -23 -12 7  o 5.6919  1.8234 0.0000  0.0000  ?       ?       0.3725  0.2345  ?       ?      5.6919  1.8234 ?              ?         
1 1 1 -23 -12 8  f 2.3448  1.1550 -0.3596 0.1888  -0.3596 0.1888  ?       ?       2.3448  1.1550 ?       ?      ?              ?         
1 1 1 -23 -12 9  f 6.9867  1.0629 0.5842  0.1551  0.8883  0.2124  0.2367  0.2271  9.1545  1.1602 4.8188  1.7813 4.335673       2.125866  
1 1 1 -23 -12 10 o 2.5893  1.2755 0.0000  0.0000  ?       ?       -0.4240 0.2303  ?       ?      2.5893  1.2755 ?              ?         
1 1 1 -23 -12 11 o 2.5024  0.8559 -0.2729 0.1321  -0.1839 0.1710  -0.4044 0.2079  2.5733  1.2232 2.4315  1.1975 0.1417181      1.711835  
1 1 1 -23 -12 12 o 8.1085  1.5178 0.0000  0.0000  ?       ?       0.7425  0.2370  ?       ?      8.1085  1.5178 ?              ?         
1 1 1 -23 -12 13 o 3.9308  1.0985 0.0250  0.1382  -0.1370 0.1764  0.2825  0.2225  2.7744  1.2950 5.0871  1.7749 -2.312640      2.197058  
1 1 1 -23 -12 14 o 5.7226  1.7388 0.0000  0.0000  ?       ?       0.3773  0.2165  ?       ?      5.7226  1.7388 ?              ?         
1 1 1 -23 -12 16 o 8.2366  1.2187 0.7266  0.2008  0.7266  0.2008  ?       ?       8.2366  1.2187 ?       ?      ?              ?         
1 1 1 -23 -12 17 o 5.4224  1.8155 -0.4171 0.5775  -1.7249 0.9407  0.3741  0.7317  4.5534  2.2913 6.2914  2.8167 -1.738017      3.630955  
1 1 1 -23 -12 18 o 4.9746  2.4873 -1.5240 1.0448  -1.5240 1.0448  ?       ?       4.9746  2.4873 ?       ?      ?              ?         
1 1 1 -23 -12 19 o 12.150  2.4772 2.8537  0.7106  1.9936  1.1327  3.4119  0.9125  9.3682  3.8216 14.933  3.1531 -5.564505      4.954479  
1 1 1 -23 -11 1  o 5.8004  1.8045 0.4047  0.2314  0.4047  0.2314  ?       ?       5.8004  1.8045 ?       ?      ?              ?         
1 1 1 -23 -11 3  o 9.2953  3.1139 0.0000  0.0000  ?       ?       1.2892  0.6822  ?       ?      9.2953  3.1139 ?              ?         
1 1 1 -23 -11 4  o 4.0138  1.7285 0.0000  0.0000  ?       ?       0.0445  0.2515  ?       ?      4.0138  1.7285 ?              ?         
1 1 1 -23 -11 5  o 8.1191  2.2040 1.0432  0.5170  0.7936  0.7822  1.2368  0.6889  7.4200  3.1152 8.8182  3.1186 -1.398182      4.407948  
1 1 1 -23 -11 6  o 8.8492  1.2684 1.4346  0.2851  -1.3352 0.8033  1.8339  0.3050  4.5370  2.2569 13.161  1.1586 -8.624392      2.536870  
1 1 1 -23 -11 7  o 5.0209  1.0654 0.2561  0.1456  0.4960  0.1903  -0.0828 0.2261  6.6437  1.4711 3.3981  1.5414 3.245632       2.130755  
1 1 1 -23 -11 8  o 7.2111  1.6057 0.0000  0.0000  ?       ?       0.5911  0.2255  ?       ?      7.2111  1.6057 ?              ?         
1 1 1 -23 -11 9  o 3.4876  1.0644 0.0123  0.1350  0.0525  0.1722  -0.0519 0.2175  3.5318  1.4709 3.4434  1.5388 0.8842421E-01  2.128699  
1 1 1 -23 -11 10 o 5.4165  0.9101 0.2809  0.1417  0.6613  0.1880  -0.2196 0.2156  7.9183  1.1869 2.9148  1.3800 5.003507       1.820196  
1 1 1 -23 -11 11 o 15.222  1.0958 2.4252  0.3336  2.4252  0.3336  ?       ?       15.222  1.0958 ?       ?      ?              ?         
1 1 1 -23 -11 12 o 10.503  0.8649 1.1311  0.1754  1.6233  0.2725  0.7829  0.2292  12.453  1.0942 8.5536  1.3398 3.899419       1.729879  
1 1 1 -23 -11 13 o 4.6318  1.1863 0.2139  0.1437  0.2676  0.1932  0.1472  0.2151  4.9588  1.6570 4.3048  1.6982 0.6540108      2.372665  
1 1 1 -23 -11 15 o 2.7861  1.3413 0.0000  0.0000  ?       ?       -0.2839 0.2203  ?       ?      2.7861  1.3413 ?              ?         
1 1 1 -23 -11 16 o 8.4113  1.3323 0.0000  0.0000  ?       ?       0.7677  0.2241  ?       ?      8.4113  1.3323 ?              ?         
1 1 1 -23 -11 17 o 5.7767  1.8174 0.3906  0.2338  0.3906  0.2338  ?       ?       5.7767  1.8174 ?       ?      ?              ?         
1 1 1 -23 -11 18 o 7.4873  3.3611 0.6266  1.0480  0.6266  1.0480  ?       ?       7.4873  3.3611 ?       ?      ?              ?         
1 1 1 -23 -11 19 o 7.7231  2.2160 0.4449  0.6102  2.1485  0.9738  -0.6562 0.7829  10.461  3.7069 4.9847  2.4292 5.476748       4.431975  
1 1 1 -23 -11 20 o 7.5326  2.0729 0.6788  0.6132  -1.3691 1.0714  1.6765  0.7478  5.1342  2.5612 9.9310  3.2601 -4.796831      4.145866  
1 1 1 -23 -11 21 o 7.8001  2.2740 1.0367  0.6270  0.3512  1.0206  1.4522  0.7946  6.6188  3.0982 8.9814  3.3296 -2.362611      4.548099  
1 1 1 -23 -10 1  o 7.8566  1.4102 0.6859  0.2135  0.6859  0.2135  ?       ?       7.8566  1.4102 ?       ?      ?              ?         
1 1 1 -23 -10 2  o 11.139  0.8747 1.3555  0.1904  1.5773  0.2605  1.1012  0.2789  12.234  1.0644 10.044  1.3883 2.190239       1.749382  
1 1 1 -23 -10 3  o 11.550  0.7947 1.2407  0.1726  0.8836  0.2075  2.0423  0.3109  9.1615  1.1325 13.939  1.1152 -4.777298      1.589353  
1 1 1 -23 -10 4  o 16.980  0.7610 3.0134  0.2584  3.0723  0.3645  2.9540  0.3664  17.156  1.0622 16.804  1.0901 0.3520489      1.522005  
1 1 1 -23 -10 5  o 19.411  1.1665 0.0000  0.0000  ?       ?       3.9636  0.4528  ?       ?      19.411  1.1665 ?              ?         
1 1 1 -23 -10 6  o 7.2568  1.5967 0.0000  0.0000  ?       ?       0.5958  0.2255  ?       ?      7.2568  1.5967 ?              ?         
1 1 1 -23 -10 7  o 12.450  1.1119 0.0000  0.0000  ?       ?       1.6218  0.2769  ?       ?      12.450  1.1119 ?              ?         
1 1 1 -23 -10 8  o 10.447  2.1854 1.6121  0.5465  0.8552  0.8140  2.2332  0.7374  7.9976  3.2474 12.896  2.9256 -4.898386      4.370872  
1 1 1 -23 -10 9  o 3.3772  1.0557 -0.0308 0.1404  0.0099  0.1857  -0.0854 0.2147  3.4420  1.4837 3.3124  1.5023 0.1296537      2.111432  
1 1 1 -23 -10 10 o 13.217  1.1064 0.0000  0.0000  ?       ?       1.8251  0.2925  ?       ?      13.217  1.1064 ?              ?         
1 1 1 -23 -10 11 o 11.989  1.0636 0.0000  0.0000  ?       ?       1.4969  0.2550  ?       ?      11.989  1.0636 ?              ?         
1 1 1 -23 -10 13 o 8.4145  1.3677 0.7574  0.2302  0.7574  0.2302  ?       ?       8.4145  1.3677 ?       ?      ?              ?         
1 1 1 -23 -10 14 o 7.7583  1.1046 0.6611  0.1681  0.4700  0.2272  0.8923  0.2499  6.3874  1.7341 9.1292  1.3689 -2.741821      2.209289  
1 1 1 -23 -10 16 o 8.5073  1.5553 0.0000  0.0000  ?       ?       0.8093  0.2548  ?       ?      8.5073  1.5553 ?              ?         
1 1 1 -23 -10 17 o 4.4202  1.4898 -0.1352 0.2373  -0.1093 0.2520  -0.3391 0.7066  3.5203  1.6051 5.3202  2.5103 -1.799922      2.979607  
1 1 1 -23 -10 18 o 4.2594  1.7106 0.1373  0.2225  0.1373  0.2225  ?       ?       4.2594  1.7106 ?       ?      ?              ?         
1 1 1 -23 -10 19 o 5.0765  1.1935 0.1964  0.1839  0.5574  0.2505  -0.2254 0.2708  6.8367  1.8053 3.3162  1.5616 3.520576       2.386947  
1 1 1 -23 -10 20 o 11.597  2.2641 2.2510  0.6439  1.0383  1.0262  3.0384  0.8270  8.2016  3.5104 14.993  2.8605 -6.790954      4.528244  
1 1 1 -23 -10 21 o 8.5517  1.9926 0.8497  0.6418  -2.1275 1.0900  2.4300  0.7941  4.7272  2.3897 12.376  3.1892 -7.648948      3.985155  
1 1 1 -23 -10 22 o 8.4892  2.4825 1.3454  0.6647  1.7410  1.1174  1.1287  0.8270  8.9292  3.7348 8.0492  3.2714 0.8800688      4.964940  
1 1 1 -23 -9  1  o 4.6584  1.8026 0.0000  0.0000  ?       ?       0.1924  0.2395  ?       ?      4.6584  1.8026 ?              ?         
1 1 1 -23 -9  2  o 11.782  1.5595 1.3480  0.2140  1.2739  0.2239  2.1267  0.7263  11.073  1.0111 12.491  2.9506 -1.417651      3.119056  
1 1 1 -23 -9  3  o 11.966  0.7304 1.4596  0.1720  1.3318  0.2210  1.6560  0.2740  11.340  0.9745 12.592  1.0881 -1.251822      1.460748  
1 1 1 -23 -9  4  o 13.094  0.7689 1.7814  0.1994  2.1385  0.2915  1.4676  0.2733  14.357  1.0154 11.830  1.1550 2.526277       1.537822  
1 1 1 -23 -9  5  o 17.320  0.7811 3.1159  0.2698  3.2835  0.4001  2.9761  0.3654  17.730  1.1282 16.909  1.0805 0.8204346      1.562140  
1 1 1 -23 -9  6  o 14.988  1.0549 2.3313  0.3162  2.3313  0.3162  ?       ?       14.988  1.0549 ?       ?      ?              ?         
1 1 1 -23 -9  7  o 7.5387  1.0086 0.6429  0.1509  1.0971  0.2188  0.2304  0.2085  10.281  1.0641 4.7967  1.7138 5.483989       2.017240  
1 1 1 -23 -9  8  o 2.4344  1.1785 -0.2723 0.1775  -0.2723 0.1775  ?       ?       2.4344  1.1785 ?       ?      ?              ?         
1 1 1 -23 -9  10 o 13.698  2.0860 2.2262  0.5686  3.9008  0.9609  1.3239  0.7053  17.683  2.7170 9.7137  3.1661 7.969307       4.172063  
1 1 1 -23 -9  11 f 10.785  1.1753 1.2171  0.2535  1.2171  0.2535  ?       ?       10.785  1.1753 ?       ?      ?              ?         
1 1 1 -23 -9  12 o 2.7707  1.3396 0.0000  0.0000  ?       ?       -0.3279 0.2265  ?       ?      2.7707  1.3396 ?              ?         
1 1 1 -23 -9  15 o 7.2399  1.1094 0.4225  0.1844  0.0200  0.2257  1.2303  0.3198  3.8014  1.6373 10.678  1.4974 -6.877091      2.218773  
1 1 1 -23 -9  16 o 5.1332  1.9978 0.0000  0.0000  ?       ?       0.2391  0.2950  ?       ?      5.1332  1.9978 ?              ?         
1 1 1 -23 -9  17 o 7.2872  1.6467 0.6041  0.2344  0.6041  0.2344  ?       ?       7.2872  1.6467 ?       ?      ?              ?         
1 1 1 -23 -9  18 o 6.1143  0.9748 0.0938  0.1984  -0.7228 0.2717  1.0261  0.2903  2.5050  1.2541 9.7235  1.4928 -7.218442      1.949643  
1 1 1 -23 -9  19 o 11.069  1.5351 0.0000  0.0000  ?       ?       1.3402  0.3398  ?       ?      11.069  1.5351 ?              ?         
1 1 1 -23 -9  20 o 3.1519  1.0860 -0.5405 0.2289  -0.8486 0.3327  -0.2635 0.3155  2.7634  1.3853 3.5404  1.6728 -0.7770035     2.171918  
1 1 1 -23 -9  21 o 7.9486  2.3689 0.9295  0.6423  0.7359  1.1069  1.0278  0.7887  7.6647  3.4470 8.2326  3.2504 -0.5678530     4.737831  
1 1 1 -23 -9  22 o 6.5127  2.1482 0.0586  0.6400  1.0246  1.1069  -0.4265 0.7844  7.7599  3.4696 5.2655  2.5339 2.494482       4.296347  
1 1 1 -23 -9  23 o 7.0113  2.1657 0.5654  0.6554  -0.7092 1.1424  1.1908  0.8003  5.7681  2.8413 8.2546  3.2694 -2.486504      4.331491  
1 1 1 -23 -9  24 o 8.7215  2.4268 0.7349  0.6549  3.3611  1.2086  -0.3569 0.7793  12.194  4.1445 5.2486  2.5257 6.945682       4.853514  
1 1 1 -23 -8  2  o 7.3865  0.9776 0.5296  0.1355  0.3908  0.1637  0.8310  0.2412  5.9414  1.3991 8.8316  1.3657 -2.890224      1.955170  
1 1 1 -23 -8  3  o 5.3552  1.1554 0.3119  0.1325  0.2873  0.1695  0.3505  0.2126  5.1105  1.5353 5.5998  1.7271 -0.4893560     2.310863  
1 1 1 -23 -8  5  o 12.625  0.9987 1.6464  0.2522  1.6464  0.2522  ?       ?       12.625  0.9987 ?       ?      ?              ?         
1 1 1 -23 -8  6  o 7.6038  1.0026 0.6526  0.1464  1.0176  0.2097  0.3055  0.2045  9.9130  1.0577 5.2945  1.7034 4.618560       2.005110  
1 1 1 -23 -8  7  o 11.223  1.0663 0.0000  0.0000  ?       ?       1.3030  0.2393  ?       ?      11.223  1.0663 ?              ?         
1 1 1 -23 -8  8  o 9.5357  1.1614 0.0000  0.0000  ?       ?       0.9452  0.2215  ?       ?      9.5357  1.1614 ?              ?         
1 1 1 -23 -8  9  o 9.8163  0.8359 1.0021  0.1637  1.0948  0.2342  0.9136  0.2289  10.273  1.1399 9.3593  1.2229 0.9141502      1.671768  
1 1 1 -23 -8  11 o 5.9189  1.9643 0.0000  0.0000  ?       ?       0.3846  0.2715  ?       ?      5.9189  1.9643 ?              ?         
1 1 1 -23 -8  12 o 8.8256  2.4168 1.0154  0.5923  1.1916  0.9730  0.9117  0.7466  9.2124  3.6188 8.4387  3.2044 0.7736769      4.833579  
1 1 1 -23 -8  13 o 14.279  1.2154 0.0000  0.0000  ?       ?       2.1331  0.3471  ?       ?      14.279  1.2154 ?              ?         
1 1 1 -23 -8  14 o 12.268  0.9194 1.5714  0.2228  1.2618  0.3004  1.9494  0.3320  10.900  1.3782 13.636  1.2174 -2.736053      1.838894  
1 1 1 -23 -8  15 o 10.995  1.4314 1.2919  0.3148  1.2919  0.3148  ?       ?       10.995  1.4314 ?       ?      ?              ?         
1 1 1 -23 -8  16 o 14.352  1.2528 0.0000  0.0000  ?       ?       2.1681  0.3596  ?       ?      14.352  1.2528 ?              ?         
1 1 1 -23 -8  17 o 5.9738  1.3472 0.3274  0.2144  0.7209  0.3117  -0.0256 0.2953  7.8306  1.9866 4.1171  1.8202 3.713583       2.694357  
1 1 1 -23 -8  18 o 12.625  0.9891 1.6811  0.2457  1.3115  0.3283  2.1519  0.3704  11.015  1.4901 14.236  1.3010 -3.221611      1.978110  
1 1 1 -23 -8  20 o 4.3513  1.8768 0.0493  0.2975  0.0493  0.2975  ?       ?       4.3513  1.8768 ?       ?      ?              ?         
1 1 1 -23 -8  21 o 7.4149  1.2745 0.5966  0.2490  1.2504  0.3511  -0.0652 0.3533  10.560  1.6625 4.2700  1.9323 6.289803       2.549052  
1 1 1 -23 -8  22 o 7.5103  2.2666 0.1699  0.6356  1.9637  1.0714  -0.8042 0.7895  10.065  3.8338 4.9553  2.4193 5.110063       4.533269  
1 1 1 -23 -8  23 o 6.3309  2.0974 0.1102  0.6496  0.1447  1.0964  0.0915  0.8064  6.6046  3.1197 6.0572  2.8044 0.5474453      4.194888  
1 1 1 -23 -8  24 o 8.2580  3.6442 1.4191  1.1763  1.4191  1.1763  ?       ?       8.2580  3.6442 ?       ?      ?              ?         
1 1 1 -23 -7  1  o 7.5889  1.5019 0.0000  0.0000  ?       ?       0.6366  0.2198  ?       ?      7.5889  1.5019 ?              ?         
1 1 1 -23 -7  2  o 5.1563  1.5261 0.2927  0.1683  0.2927  0.1683  ?       ?       5.1563  1.5261 ?       ?      ?              ?         
1 1 1 -23 -7  3  o 3.8842  1.5270 0.1083  0.1734  0.1083  0.1734  ?       ?       3.8842  1.5270 ?       ?      ?              ?         
1 1 1 -23 -7  4  o 15.578  1.1155 2.5115  0.3476  2.5115  0.3476  ?       ?       15.578  1.1155 ?       ?      ?              ?         
1 1 1 -23 -7  6  o 16.517  1.0608 2.8117  0.3504  2.8117  0.3504  ?       ?       16.517  1.0608 ?       ?      ?              ?         
1 1 1 -23 -7  7  o 3.6904  1.5658 0.0000  0.0000  ?       ?       0.0296  0.2011  ?       ?      3.6904  1.5658 ?              ?         
1 1 1 -23 -7  8  o 9.2409  1.0404 0.7888  0.1728  1.7723  0.3042  0.3204  0.2100  13.058  1.1649 5.4240  1.7241 7.633733       2.080757  
1 1 1 -23 -7  9  o 18.078  0.8412 3.2901  0.2973  2.8988  0.3750  3.9516  0.4875  16.721  1.1214 19.436  1.2543 -2.714991      1.682500  
1 1 1 -23 -7  10 o 7.3243  1.1238 0.5792  0.1647  0.3925  0.2230  0.8037  0.2444  5.9308  1.7568 8.7178  1.4020 -2.786942      2.247625  
1 1 1 -23 -7  11 o 6.3935  1.0040 0.3353  0.1826  0.9835  0.2605  -0.2908 0.2561  9.6662  1.3477 3.1207  1.4886 6.545474       2.007999  
1 1 1 -23 -7  12 o 11.046  1.3465 1.2824  0.2975  1.2824  0.2975  ?       ?       11.046  1.3465 ?       ?      ?              ?         
1 1 1 -23 -7  13 o 11.809  1.8424 0.5641  0.5945  4.4091  1.0980  -1.0303 0.7071  18.958  2.8960 4.6600  2.2783 14.29771       3.684768  
1 1 1 -23 -7  14 o 8.0665  3.0904 0.0000  0.0000  ?       ?       0.7596  0.6996  ?       ?      8.0665  3.0904 ?              ?         
1 1 1 -23 -7  15 o 16.122  1.2849 2.7218  0.4143  2.7218  0.4143  ?       ?       16.122  1.2849 ?       ?      ?              ?         
1 1 1 -23 -7  16 o 15.028  1.3795 0.0000  0.0000  ?       ?       2.3937  0.4146  ?       ?      15.028  1.3795 ?              ?         
1 1 1 -23 -7  17 o 10.003  1.6450 1.0910  0.3291  1.0910  0.3291  ?       ?       10.003  1.6450 ?       ?      ?              ?         
1 1 1 -23 -7  18 o 10.270  1.3593 1.2349  0.2663  1.4240  0.3545  0.9899  0.4036  11.483  1.5436 9.0578  2.2378 2.425281       2.718524  
1 1 1 -23 -7  19 o 4.2408  1.3226 -0.0254 0.2228  0.0682  0.3014  -0.1382 0.3309  4.4692  1.9074 4.0123  1.8327 0.4569039      2.645165  
1 1 1 -23 -7  20 o 3.9027  1.7783 -0.1186 0.3082  -0.1186 0.3082  ?       ?       3.9027  1.7783 ?       ?      ?              ?         
1 1 1 -23 -7  21 o 5.5503  2.1245 0.3100  0.3304  0.3100  0.3304  ?       ?       5.5503  2.1245 ?       ?      ?              ?         
1 1 1 -23 -7  23 o 5.1011  1.7732 -1.0500 0.6401  -2.3195 1.1424  -0.4690 0.7728  4.9079  2.4753 5.2943  2.5398 -0.3863716     3.546497  
1 1 1 -23 -7  24 o 10.974  2.7075 2.4312  0.7262  2.6124  1.2328  2.3348  0.8988  10.500  4.0843 11.448  3.5554 -0.9478407     5.415009  
1 1 1 -23 -7  25 o 8.7866  2.4195 1.5107  0.7141  0.4826  1.1908  2.0880  0.8923  6.9588  3.2762 10.614  3.5612 -3.655561      4.839006  
1 1 1 -23 -6  1  o 7.6947  1.5214 0.8360  0.2319  -0.2762 0.7958  0.9392  0.2424  5.9266  2.7600 9.4627  1.2811 -3.536113      3.042817  
1 1 1 -23 -6  2  o 7.9663  0.8558 0.6524  0.1356  0.5781  0.1815  0.7463  0.2040  7.4568  1.2169 8.4758  1.2036 -1.018998      1.711531  
1 1 1 -23 -6  3  o 11.805  0.7481 1.4140  0.1751  1.2111  0.2322  1.6820  0.2668  10.833  1.0715 12.777  1.0441 -1.943445      1.496146  
1 1 1 -23 -6  4  o 8.5772  1.2003 0.7670  0.2059  0.7670  0.2059  ?       ?       8.5772  1.2003 ?       ?      ?              ?         
1 1 1 -23 -6  6  o 11.354  0.8647 1.3408  0.1962  1.3385  0.2726  1.3433  0.2827  11.352  1.2007 11.357  1.2446 -0.4785538E-02 1.729425  
1 1 1 -23 -6  7  o 7.1178  1.1235 0.4960  0.1687  0.2070  0.2158  0.9504  0.2706  4.7345  1.7382 9.5012  1.4240 -4.766637      2.247066  
1 1 1 -23 -6  8  o 10.221  1.2381 1.0859  0.2531  1.0859  0.2531  ?       ?       10.221  1.2381 ?       ?      ?              ?         
1 1 1 -23 -6  9  o 4.7719  1.7939 0.0000  0.0000  ?       ?       0.1999  0.2323  ?       ?      4.7719  1.7939 ?              ?         
1 1 1 -23 -6  10 o 9.1635  1.0785 0.8689  0.1893  1.1747  0.2987  0.6633  0.2448  10.570  1.4128 7.7566  1.6298 2.813804       2.156921  
1 1 1 -23 -6  13 o 5.8888  1.3461 0.3576  0.2021  0.5917  0.2752  0.0837  0.2977  7.2083  1.8870 4.5692  1.9203 2.639179       2.692298  
1 1 1 -23 -6  14 o 5.3268  2.0443 0.2555  0.3065  0.2555  0.3065  ?       ?       5.3268  2.0443 ?       ?      ?              ?         
1 1 1 -23 -6  15 o 17.366  2.1487 3.7546  0.7134  4.1824  1.1489  3.4861  0.9101  17.714  3.3645 17.018  2.6738 0.6956005      4.297497  
1 1 1 -23 -6  16 o 9.6299  1.9304 1.0696  0.3109  1.0424  0.3354  1.2352  0.8278  9.6786  1.8001 9.5811  3.4154 0.9754086E-01  3.860745  
1 1 1 -23 -6  17 o 8.8639  1.3326 0.8736  0.2425  0.4245  0.3278  1.4162  0.3603  6.2274  2.1562 11.500  1.5665 -5.273084      2.665157  
1 1 1 -23 -6  18 o 4.2745  1.9309 0.0000  0.0000  ?       ?       -0.0946 0.3512  ?       ?      4.2745  1.9309 ?              ?         
1 1 1 -23 -6  19 o 11.010  1.3603 1.3663  0.2915  1.1795  0.3961  1.5869  0.4305  10.055  2.0408 11.965  1.7990 -1.909945      2.720532  
1 1 1 -23 -6  20 o 4.0311  1.3121 -0.2182 0.2472  -0.4060 0.3372  -0.0001 0.3635  3.4682  1.6671 4.5939  2.0267 -1.125732      2.624296  
1 1 1 -23 -6  21 o 3.2600  1.6061 0.0000  0.0000  ?       ?       -0.6999 0.3767  ?       ?      3.2600  1.6061 ?              ?         
1 1 1 -23 -6  22 o 6.9387  2.3006 0.5889  0.3724  0.5889  0.3724  ?       ?       6.9387  2.3006 ?       ?      ?              ?         
1 1 1 -23 -6  23 f 3.0151  1.5044 0.0000  0.0000  ?       ?       -0.8455 0.3708  ?       ?      3.0151  1.5044 ?              ?         
1 1 1 -23 -6  24 o 11.786  2.2744 2.3213  0.7297  0.4644  1.1214  3.6846  0.9609  7.3246  3.3574 16.247  3.0691 -8.922318      4.548802  
1 1 1 -23 -6  25 o 11.883  1.8070 1.8913  0.7709  -2.4123 1.1957  4.9529  1.0085  4.8216  2.4448 18.945  2.6617 -14.12292      3.614049  
1 1 1 -23 -6  26 o 7.1470  2.3173 0.0066  0.6912  2.3001  1.2796  -0.9383 0.8213  9.5025  3.9867 4.7915  2.3632 4.710952       4.634504  
1 1 1 -23 -5  1  o 6.4111  1.0089 0.4742  0.1332  0.6654  0.1780  0.2310  0.2008  8.0177  1.1099 4.8046  1.6851 3.213104       2.017768  
1 1 1 -23 -5  2  o 13.211  2.0686 2.3509  0.5532  1.4861  0.8431  3.0045  0.7330  10.247  3.4616 16.175  2.2658 -5.927522      4.137224  
1 1 1 -23 -5  3  o 3.8617  1.6162 0.0000  0.0000  ?       ?       0.0506  0.2094  ?       ?      3.8617  1.6162 ?              ?         
1 1 1 -23 -5  4  o 18.937  1.1303 0.0000  0.0000  ?       ?       3.7025  0.4281  ?       ?      18.937  1.1303 ?              ?         
1 1 1 -23 -5  5  o 11.059  0.9515 1.0682  0.1762  0.4974  0.2098  2.4338  0.3245  6.7245  1.5843 15.393  1.0541 -8.668646      1.902966  
1 1 1 -23 -5  6  o 3.9767  1.6615 0.0000  0.0000  ?       ?       0.0531  0.2208  ?       ?      3.9767  1.6615 ?              ?         
1 1 1 -23 -5  7  o 3.5277  1.5803 0.0000  0.0000  ?       ?       -0.0806 0.2306  ?       ?      3.5277  1.5803 ?              ?         
1 1 1 -23 -5  8  o 19.074  0.9767 3.7626  0.3714  4.0154  0.5523  3.5539  0.5019  19.643  1.4059 18.505  1.3561 1.138033       1.953380  
1 1 1 -23 -5  9  o 15.710  0.8615 2.3884  0.2621  1.7951  0.3290  3.4185  0.4335  13.191  1.2471 18.228  1.1890 -5.037890      1.723086  
1 1 1 -23 -5  10 o 3.1012  1.4708 -0.2754 0.2459  -0.2754 0.2459  ?       ?       3.1012  1.4708 ?       ?      ?              ?         
1 1 1 -23 -5  12 o 3.7853  1.7389 0.0000  0.0000  ?       ?       -0.1807 0.3026  ?       ?      3.7853  1.7389 ?              ?         
1 1 1 -23 -5  13 o 15.366  1.3468 0.0000  0.0000  ?       ?       2.4673  0.4139  ?       ?      15.366  1.3468 ?              ?         
1 1 1 -23 -5  14 o 13.636  1.3531 0.0000  0.0000  ?       ?       1.9467  0.3690  ?       ?      13.636  1.3531 ?              ?         
1 1 1 -23 -5  15 o 2.6694  1.3439 0.0000  0.0000  ?       ?       -0.9459 0.3256  ?       ?      2.6694  1.3439 ?              ?         
1 1 1 -23 -5  16 o 10.064  2.1747 0.7184  0.6219  3.0287  1.0198  -0.6497 0.7848  14.747  3.5046 5.3806  2.5759 9.366421       4.349373  
1 1 1 -23 -5  17 o 6.9581  1.5508 0.5310  0.2452  0.3661  0.3251  0.7488  0.3736  5.9441  2.1383 7.9721  2.2468 -2.028053      3.101697  
1 1 1 -23 -5  19 o 3.1004  1.5408 0.0000  0.0000  ?       ?       -0.8128 0.3701  ?       ?      3.1004  1.5408 ?              ?         
1 1 1 -23 -5  20 o 3.9804  1.3012 -0.3917 0.2766  0.0606  0.3516  -1.1255 0.4478  4.7304  2.0404 3.2303  1.6151 1.500126       2.602308  
1 1 1 -23 -5  21 o 12.721  1.5764 1.7595  0.4011  1.7595  0.4011  ?       ?       12.721  1.5764 ?       ?      ?              ?         
1 1 1 -23 -5  22 o 19.318  1.4666 0.0000  0.0000  ?       ?       4.0343  0.5666  ?       ?      19.318  1.4666 ?              ?         
1 1 1 -23 -5  23 o 18.663  1.4789 0.0000  0.0000  ?       ?       3.7808  0.5520  ?       ?      18.663  1.4789 ?              ?         
1 1 1 -23 -5  24 o 16.919  1.1008 3.0977  0.3648  2.3805  0.4758  4.1206  0.5682  14.519  1.6384 19.318  1.4706 -4.799384      2.201626  
1 1 1 -23 -5  25 o 5.8582  2.7337 0.0000  0.0000  ?       ?       -0.0716 0.7857  ?       ?      5.8582  2.7337 ?              ?         
1 1 1 -23 -5  26 o 4.8875  2.4075 0.0000  0.0000  ?       ?       -0.8536 0.8205  ?       ?      4.8875  2.4075 ?              ?         
1 1 1 -23 -4  1  o 3.2928  1.4508 -0.0334 0.1854  -0.0334 0.1854  ?       ?       3.2928  1.4508 ?       ?      ?              ?         
1 1 1 -23 -4  2  o 10.598  1.1739 1.1618  0.2488  1.1618  0.2488  ?       ?       10.598  1.1739 ?       ?      ?              ?         
1 1 1 -23 -4  3  o 12.897  1.5424 1.8959  0.2877  1.9176  0.3171  1.7951  0.6835  13.645  1.1621 12.150  2.8576 1.495102       3.084818  
1 1 1 -23 -4  4  o 12.468  1.8897 0.9997  0.5481  4.2372  1.0577  -0.1891 0.6409  19.225  2.7508 5.7100  2.5918 13.51542       3.779459  
1 1 1 -23 -4  5  o 5.0040  1.8983 0.2049  0.2618  0.2049  0.2618  ?       ?       5.0040  1.8983 ?       ?      ?              ?         
1 1 1 -23 -4  6  o 12.628  0.8855 1.5026  0.2129  2.3863  0.3598  1.0267  0.2641  15.269  1.1781 9.9858  1.3222 5.283497       1.770941  
1 1 1 -23 -4  7  o 20.787  0.8889 4.3739  0.3662  3.6504  0.4897  5.2918  0.5516  18.844  1.2993 22.729  1.2134 -3.884171      1.777848  
1 1 1 -23 -4  8  o 17.122  1.1802 0.0000  0.0000  ?       ?       2.9986  0.4041  ?       ?      17.122  1.1802 ?              ?         
1 1 1 -23 -4  9  o 10.640  1.1975 1.1200  0.2366  0.6908  0.2986  1.8443  0.3879  7.9289  1.9041 13.351  1.4527 -5.422529      2.394917  
1 1 1 -23 -4  10 f 17.711  1.4285 0.0000  0.0000  ?       ?       3.2425  0.5060  ?       ?      17.711  1.4285 ?              ?         
1 1 1 -23 -4  11 o 23.073  1.3181 0.0000  0.0000  ?       ?       5.4790  0.6082  ?       ?      23.073  1.3181 ?              ?         
1 1 1 -23 -4  12 o 30.767  1.0814 9.7280  0.6585  10.717  1.0237  9.0303  0.8600  32.028  1.5981 29.507  1.4573 2.520943       2.162775  
1 1 1 -23 -4  13 o 11.206  1.5897 1.3159  0.3563  1.3159  0.3563  ?       ?       11.206  1.5897 ?       ?      ?              ?         
1 1 1 -23 -4  14 o 7.9891  1.3230 0.5927  0.2404  0.1378  0.3075  1.3080  0.3856  4.8973  1.9935 11.081  1.7401 -6.183537      2.646098  
1 1 1 -23 -4  15 o 7.3528  1.3288 0.3666  0.2453  -0.1480 0.3047  1.3146  0.4135  3.8806  1.7682 10.825  1.9840 -6.944420      2.657593  
1 1 1 -23 -4  16 o 4.4491  2.0824 0.0000  0.0000  ?       ?       -0.3252 0.4607  ?       ?      4.4491  2.0824 ?              ?         
1 1 1 -23 -4  17 f 6.9975  2.1713 0.1943  0.6128  -0.4139 0.9609  0.6113  0.7956  6.2814  2.9531 7.7135  3.1839 -1.432120      4.342627  
1 1 1 -23 -4  18 o 14.968  1.5320 0.0000  0.0000  ?       ?       2.3886  0.4586  ?       ?      14.968  1.5320 ?              ?         
1 1 1 -23 -4  19 o 13.753  1.5235 2.0123  0.4191  2.0123  0.4191  ?       ?       13.753  1.5235 ?       ?      ?              ?         
1 1 1 -23 -4  21 o 9.5333  1.4727 1.0554  0.3402  2.0718  0.4871  0.0873  0.4754  13.686  1.7794 5.3805  2.3471 8.305753       2.945310  
1 1 1 -23 -4  22 o 9.4696  1.5699 1.0884  0.3111  1.5227  0.4436  0.6682  0.4363  11.598  1.9122 7.3409  2.4903 4.257439       3.139716  
1 1 1 -23 -4  23 o 11.692  1.3784 1.5722  0.3110  1.2779  0.4272  1.9039  0.4535  10.315  2.1423 13.070  1.7350 -2.754996      2.756789  
1 1 1 -23 -4  24 o 11.233  2.1227 1.5245  0.4595  1.5245  0.4595  ?       ?       11.233  2.1227 ?       ?      ?              ?         
1 1 1 -23 -4  25 o 6.3343  2.1301 -0.7567 0.6784  1.1295  1.1747  -1.7007 0.8310  8.2981  3.6540 4.3705  2.1903 3.927554       4.260162  
1 1 1 -23 -4  26 o 12.620  2.2919 3.2498  0.7843  1.3094  1.3376  4.2663  0.9681  7.8889  3.6369 17.350  2.7900 -9.461237      4.583800  
1 1 1 -23 -4  27 o 12.082  2.8055 3.0321  0.7686  3.5991  1.4724  2.8197  0.9012  11.245  4.4408 12.919  3.4297 -1.673464      5.611004  
1 1 1 -23 -3  1  o 22.952  1.2139 0.0000  0.0000  ?       ?       5.4390  0.5572  ?       ?      22.952  1.2139 ?              ?         
1 1 1 -23 -3  2  o 10.565  0.9458 1.0983  0.1822  0.6615  0.2318  1.8053  0.2949  7.8450  1.5319 13.286  1.1098 -5.440620      1.891631  
1 1 1 -23 -3  3  o 14.019  0.8168 2.0099  0.2289  1.9631  0.3253  2.0559  0.3223  13.852  1.1741 14.186  1.1358 -0.3339796     1.633582  
1 1 1 -23 -3  4  o 11.969  1.2448 0.0000  0.0000  ?       ?       1.4688  0.2980  ?       ?      11.969  1.2448 ?              ?         
1 1 1 -23 -3  5  o 16.270  2.0817 3.1320  0.7003  0.7306  0.9447  6.0598  1.0432  8.8341  3.5346 23.705  2.2003 -14.87143      4.163456  
1 1 1 -23 -3  7  o 20.746  0.9107 4.3244  0.3704  4.8921  0.5985  3.9722  0.4715  21.789  1.3734 19.704  1.1964 2.084904       1.821414  
1 1 1 -23 -3  8  o 12.322  1.3704 1.5644  0.3377  1.5644  0.3377  ?       ?       12.322  1.3704 ?       ?      ?              ?         
1 1 1 -23 -3  9  o 11.764  1.0649 1.4135  0.2483  1.7091  0.3753  1.1836  0.3310  12.854  1.4600 10.674  1.5506 2.179970       2.129801  
1 1 1 -23 -3  10 o 10.466  1.2880 1.1005  0.2564  0.8996  0.3180  1.4740  0.4335  9.1079  1.8098 11.824  1.8331 -2.716101      2.575944  
1 1 1 -23 -3  11 o 19.033  1.6241 0.0000  0.0000  ?       ?       3.7774  0.6182  ?       ?      19.033  1.6241 ?              ?         
1 1 1 -23 -3  12 o 22.879  1.4918 5.4229  0.6826  5.4229  0.6826  ?       ?       22.879  1.4918 ?       ?      ?              ?         
1 1 1 -23 -3  13 o 9.2705  2.0690 0.0000  0.0000  ?       ?       0.9510  0.3738  ?       ?      9.2705  2.0690 ?              ?         
1 1 1 -23 -3  14 o 4.8648  1.3950 -0.1816 0.2562  -0.6961 0.3466  0.4378  0.3803  3.1523  1.5526 6.5773  2.3181 -3.425010      2.790002  
1 1 1 -23 -3  15 o 13.725  1.1315 1.9724  0.3098  1.9063  0.4208  2.0507  0.4578  13.491  1.5596 13.960  1.6398 -0.4685869     2.263014  
1 1 1 -23 -3  16 o 12.556  1.3564 1.7630  0.3058  2.8272  0.4536  0.8760  0.4141  16.451  1.3786 8.6605  2.3365 7.790524       2.712888  
1 1 1 -23 -3  17 o 8.3403  2.2745 0.7014  0.6161  -0.2794 0.9681  1.3691  0.7988  6.5783  3.0560 10.102  3.3695 -3.524031      4.548907  
1 1 1 -23 -3  18 o 9.6480  2.2294 1.0957  0.4219  1.0957  0.4219  ?       ?       9.6480  2.2294 ?       ?      ?              ?         
1 1 1 -23 -3  20 o 3.8603  1.8613 0.0000  0.0000  ?       ?       -0.5391 0.4283  ?       ?      3.8603  1.8613 ?              ?         
1 1 1 -23 -3  21 o 8.4743  1.3307 0.6954  0.3533  1.8596  0.4657  -0.8826 0.5422  12.959  1.7968 3.9900  1.9632 8.968525       2.661351  
1 1 1 -23 -3  23 o 6.6677  2.4257 0.5230  0.4194  0.5230  0.4194  ?       ?       6.6677  2.4257 ?       ?      ?              ?         
1 1 1 -23 -3  24 o 3.7847  1.2965 -0.6408 0.3125  -1.0234 0.4508  -0.2866 0.4337  3.3196  1.6567 4.2499  1.9948 -0.9303236     2.593006  
1 1 1 -23 -3  25 o 5.7314  2.4067 0.2998  0.4670  0.2998  0.4670  ?       ?       5.7314  2.4067 ?       ?      ?              ?         
1 1 1 -23 -3  26 o 9.2341  2.6174 1.6282  0.7144  1.8467  1.3199  1.5377  0.8495  9.0956  3.9387 9.3726  3.4481 -0.2770176     5.234769  
1 1 1 -23 -3  27 o 8.6993  2.3596 1.4814  0.7217  -0.1160 1.3885  2.0726  0.8447  6.5740  3.2093 10.825  3.4600 -4.250695      4.719241  
1 1 1 -23 -2  1  o 15.771  0.8420 2.4710  0.2608  2.9607  0.4204  2.1645  0.3325  16.989  1.2372 14.553  1.1425 2.435751       1.684039  
1 1 1 -23 -2  2  o 13.869  1.1742 0.0000  0.0000  ?       ?       1.9663  0.3257  ?       ?      13.869  1.1742 ?              ?         
1 1 1 -23 -2  3  f 17.871  1.1739 0.0000  0.0000  ?       ?       3.2648  0.4196  ?       ?      17.871  1.1739 ?              ?         
1 1 1 -23 -2  4  o 12.443  1.2952 0.0000  0.0000  ?       ?       1.5897  0.3223  ?       ?      12.443  1.2952 ?              ?         
1 1 1 -23 -2  5  o 9.7322  1.1813 0.9911  0.2200  0.7055  0.2950  1.3490  0.3303  8.0343  1.8694 11.430  1.4447 -3.395815      2.362603  
1 1 1 -23 -2  6  o 8.5526  2.3572 0.6757  0.6011  0.2334  0.9536  0.9673  0.7743  7.7998  3.3623 9.3054  3.3046 -1.505591      4.714388  
1 1 1 -23 -2  7  o 13.548  0.9850 1.8326  0.2623  1.4503  0.3415  2.3835  0.4098  11.861  1.4394 15.235  1.3450 -3.373548      1.970022  
1 1 1 -23 -2  8  o 27.483  1.0164 7.7874  0.5583  7.6692  0.8007  7.8992  0.7788  27.262  1.4685 27.704  1.4056 -0.4417953     2.032783  
1 1 1 -23 -2  9  o 12.108  1.1224 1.3539  0.2476  0.8864  0.2996  2.3606  0.4396  9.0869  1.7111 15.129  1.4530 -6.041765      2.244804  
1 1 1 -23 -2  10 o 6.4753  2.3161 0.0000  0.0000  ?       ?       0.4075  0.3810  ?       ?      6.4753  2.3161 ?              ?         
1 1 1 -23 -2  11 o 19.451  1.1292 3.9328  0.4365  3.9307  0.5860  3.9355  0.6543  19.487  1.5035 19.415  1.6851 0.7213783E-01  2.258313  
1 1 1 -23 -2  12 o 13.451  1.6878 0.0000  0.0000  ?       ?       1.8915  0.4541  ?       ?      13.451  1.6878 ?              ?         
1 1 1 -23 -2  13 o 6.1257  1.9372 0.0593  0.3864  -0.8802 1.0980  0.1921  0.4128  6.5547  3.1083 5.6967  2.3127 0.8580074      3.874334  
1 1 1 -23 -2  14 o 22.818  1.3889 0.0000  0.0000  ?       ?       5.3691  0.6339  ?       ?      22.818  1.3889 ?              ?         
1 1 1 -23 -2  15 o 11.229  1.3347 1.2224  0.2797  0.8368  0.3428  1.9901  0.4837  8.7023  2.0088 13.756  1.7580 -5.053938      2.669446  
1 1 1 -23 -2  16 o 21.354  1.0537 4.7465  0.4498  4.9168  0.6498  4.5899  0.6231  21.718  1.4960 20.990  1.4844 0.7278500      2.107495  
1 1 1 -23 -2  18 o 10.228  2.5448 1.4239  0.6341  1.6176  1.0270  1.3046  0.8061  10.589  3.8014 9.8669  3.3844 0.7219086      5.089693  
1 1 1 -23 -2  19 o 6.0141  1.6125 0.2186  0.2929  -0.1351 0.3860  0.6986  0.4496  4.4041  2.0024 7.6241  2.5280 -3.220023      3.224910  
1 1 1 -23 -2  20 o 12.643  1.4375 1.8084  0.3437  2.3529  0.4939  1.2971  0.4785  14.799  1.6686 10.488  2.3413 4.310600       2.875076  
1 1 1 -23 -2  21 o 9.6485  2.5180 0.0000  0.0000  ?       ?       1.1530  0.4910  ?       ?      9.6485  2.5180 ?              ?         
1 1 1 -23 -2  22 o 11.359  1.7894 1.5541  0.3859  1.3861  0.4850  1.8443  0.6374  10.694  2.3321 12.024  2.7145 -1.330453      3.578708  
1 1 1 -23 -2  23 o 21.514  1.5383 0.0000  0.0000  ?       ?       5.0237  0.6619  ?       ?      21.514  1.5383 ?              ?         
1 1 1 -23 -2  24 o 15.119  1.6899 0.0000  0.0000  ?       ?       2.5349  0.5110  ?       ?      15.119  1.6899 ?              ?         
1 1 1 -23 -2  25 o 4.9141  2.2160 0.0000  0.0000  ?       ?       -0.0118 0.4606  ?       ?      4.9141  2.2160 ?              ?         
1 1 1 -23 -2  26 o 8.4777  2.5313 -0.0725 0.7234  3.2901  1.4320  -1.2247 0.8382  12.180  4.4772 4.7758  2.3632 7.403790       5.062595  
1 1 1 -23 -2  27 o 6.5905  2.2082 0.2703  0.7151  0.0932  1.5119  0.3213  0.8116  6.8356  3.3395 6.3454  2.8899 0.4901085      4.416332  
1 1 1 -23 -1  1  o 16.710  1.1143 0.0000  0.0000  ?       ?       2.8484  0.3724  ?       ?      16.710  1.1143 ?              ?         
1 1 1 -23 -1  2  o 20.215  0.8785 4.0333  0.3486  3.3095  0.4462  5.1671  0.5585  17.973  1.2414 22.457  1.2435 -4.483562      1.757083  
1 1 1 -23 -1  3  o 6.1382  1.9644 0.0000  0.0000  ?       ?       0.3956  0.2722  ?       ?      6.1382  1.9644 ?              ?         
1 1 1 -23 -1  4  o 3.5212  1.6582 -0.3172 0.3054  -0.3172 0.3054  ?       ?       3.5212  1.6582 ?       ?      ?              ?         
1 1 1 -23 -1  5  o 24.519  1.3368 0.0000  0.0000  ?       ?       6.1593  0.6556  ?       ?      24.519  1.3368 ?              ?         
1 1 1 -23 -1  6  o 18.208  1.2485 3.3839  0.4546  3.3839  0.4546  ?       ?       18.208  1.2485 ?       ?      ?              ?         
1 1 1 -23 -1  7  o 25.734  1.8388 7.1699  0.9276  5.4821  1.2650  9.1328  1.3643  22.270  2.8402 29.198  2.3362 -6.927599      3.677576  
1 1 1 -23 -1  8  o 10.192  1.3715 1.1151  0.2725  1.2403  0.3789  0.9809  0.3922  10.925  1.7340 9.4596  2.1253 1.465666       2.742954  
1 1 1 -23 -1  9  o 4.2603  1.9095 -0.1236 0.3370  -0.1236 0.3370  ?       ?       4.2603  1.9095 ?       ?      ?              ?         
1 1 1 -23 -1  10 o 11.331  1.3342 1.4400  0.2800  1.8508  0.3788  0.9454  0.4157  13.426  1.4108 9.2354  2.2649 4.190479       2.668355  
1 1 1 -23 -1  11 o 10.465  1.4423 1.2357  0.2874  1.4814  0.3781  0.8994  0.4424  11.964  1.5802 8.9652  2.4134 2.999213       2.884654  
1 1 1 -23 -1  12 o 17.609  1.1716 3.2461  0.4040  3.3361  0.5259  3.1166  0.6311  17.984  1.4620 17.234  1.8311 0.7503700      2.343187  
1 1 1 -23 -1  13 o 26.652  1.0937 7.3499  0.5819  6.7516  0.8039  8.0082  0.8433  25.496  1.5766 27.807  1.5164 -2.310181      2.187484  
1 1 1 -23 -1  14 o 25.173  1.4452 0.0000  0.0000  ?       ?       6.5498  0.7276  ?       ?      25.173  1.4452 ?              ?         
1 1 1 -23 -1  15 f 28.147  1.4595 8.0944  0.7407  7.6223  0.8666  9.3748  1.4272  27.053  1.6017 29.242  2.4404 -2.189014      2.919032  
1 1 1 -23 -1  16 o 10.009  2.3797 0.0000  0.0000  ?       ?       1.1352  0.4700  ?       ?      10.009  2.3797 ?              ?         
1 1 1 -23 -1  17 o 7.4321  1.4863 0.5463  0.3017  1.1511  0.4033  -0.2221 0.4546  10.165  2.0556 4.6996  2.1472 5.465050       2.972557  
1 1 1 -23 -1  19 o 11.372  1.8928 1.3950  0.7313  -2.3034 1.1989  3.5870  0.9230  5.3943  2.6935 17.349  2.6600 -11.95472      3.785566  
1 1 1 -23 -1  20 o 10.530  1.5512 1.3273  0.3373  2.1060  0.4812  0.5754  0.4728  13.933  1.7269 7.1275  2.5773 6.805234       3.102347  
1 1 1 -23 -1  21 o 13.038  1.5002 1.9462  0.3611  2.9441  0.5345  1.1082  0.4898  16.558  1.6141 9.5183  2.5293 7.039189       3.000416  
1 1 1 -23 -1  22 o 25.676  1.4831 7.5008  0.7533  7.1513  0.9875  7.9872  1.1650  25.173  1.9614 26.179  2.2250 -1.006252      2.966130  
1 1 1 -23 -1  23 o 8.8403  1.7682 0.9902  0.3288  1.1019  0.4571  0.8703  0.4733  9.4168  2.4155 8.2637  2.5829 1.153019       3.536361  
1 1 1 -23 -1  24 o 7.0695  2.6013 0.0000  0.0000  ?       ?       0.6124  0.4835  ?       ?      7.0695  2.6013 ?              ?         
1 1 1 -23 -1  25 o 9.2596  2.5365 0.0000  0.0000  ?       ?       1.1227  0.4834  ?       ?      9.2596  2.5365 ?              ?         
1 1 1 -23 -1  26 o 7.3094  3.4836 0.2639  1.3949  0.2639  1.3949  ?       ?       7.3094  3.4836 ?       ?      ?              ?         
1 1 1 -23 -1  27 o 8.0707  2.5786 0.1832  0.7085  3.9420  1.6095  -0.7203 0.7891  11.242  4.5657 4.8994  2.3980 6.342762       5.157156  
1 1 1 -23 0   1  o 7.6132  1.2574 0.5992  0.2089  1.0280  0.3074  0.2313  0.2847  9.9567  1.5435 5.2697  1.9853 4.687012       2.514714  
1 1 1 -23 0   2  o 17.753  0.9408 3.1802  0.3307  3.6010  0.5142  2.8835  0.4318  18.724  1.3730 16.782  1.2865 1.941813       1.881590  
1 1 1 -23 0   3  o 17.039  0.8965 2.8791  0.3010  2.3843  0.3897  3.6101  0.4737  15.276  1.2757 18.801  1.2598 -3.525747      1.792924  
1 1 1 -23 0   4  o 14.984  1.4510 0.0000  0.0000  ?       ?       2.3051  0.4348  ?       ?      14.984  1.4510 ?              ?         
1 1 1 -23 0   5  o 17.691  1.2831 3.1926  0.4540  3.1926  0.4540  ?       ?       17.691  1.2831 ?       ?      ?              ?         
1 1 1 -23 0   6  o 37.693  1.2536 14.736  0.9450  14.607  1.3351  14.866  1.3378  37.523  1.7790 37.863  1.7666 -0.3401146     2.507143  
1 1 1 -23 0   7  o 16.189  1.5301 0.0000  0.0000  ?       ?       2.6924  0.4954  ?       ?      16.189  1.5301 ?              ?         
1 1 1 -23 0   8  o 19.692  2.2831 4.5853  0.8206  2.4542  1.1553  6.7552  1.1658  14.166  3.9379 25.218  2.3115 -11.05143      4.566188  
1 1 1 -23 0   9  o 29.180  1.5045 0.0000  0.0000  ?       ?       8.7424  0.8780  ?       ?      29.180  1.5045 ?              ?         
1 1 1 -23 0   10 o 47.302  2.1678 0.0000  0.0000  ?       ?       23.654  2.0508  ?       ?      47.302  2.1678 ?              ?         
1 1 1 -23 0   11 o 25.015  1.0525 6.1933  0.5166  5.0376  0.6617  7.9983  0.8269  22.134  1.4947 27.896  1.4822 -5.762354      2.105007  
1 1 1 -23 0   12 o 21.877  1.2447 5.0015  0.5423  5.2861  0.7497  4.6890  0.7856  22.580  1.6600 21.174  1.8550 1.406487       2.489331  
1 1 1 -23 0   13 o 24.269  1.8932 0.0000  0.0000  ?       ?       6.1921  0.9189  ?       ?      24.269  1.8932 ?              ?         
1 1 1 -23 0   14 o 25.712  1.0579 6.8169  0.5431  6.4256  0.7428  7.2664  0.7961  24.926  1.4900 26.499  1.5022 -1.573496      2.115820  
1 1 1 -23 0   15 o 17.208  1.1654 2.7567  0.3775  1.8708  0.4589  4.6095  0.6637  13.364  1.7170 21.052  1.5763 -7.688357      2.330901  
1 1 1 -23 0   16 o 25.362  1.1019 6.6769  0.5582  6.8529  0.8139  6.5205  0.7671  25.660  1.5859 25.064  1.5302 0.5960350      2.203798  
1 1 1 -23 0   17 o 30.715  1.1800 9.9021  0.7241  9.5943  1.0350  10.197  1.0136  30.208  1.7130 31.222  1.6232 -1.013105      2.359927  
1 1 1 -23 0   18 o 19.318  1.5614 0.0000  0.0000  ?       ?       3.9339  0.6032  ?       ?      19.318  1.5614 ?              ?         
1 1 1 -23 0   19 o 10.582  2.4787 1.6541  0.6805  0.6332  1.2779  2.0581  0.8039  8.5924  3.7942 12.571  3.1907 -3.978498      4.957475  
1 1 1 -23 0   20 o 13.999  1.3124 2.1433  0.3660  1.9776  0.4919  2.3488  0.5478  13.413  1.8337 14.585  1.8780 -1.172663      2.624705  
1 1 1 -23 0   21 o 7.3113  1.8488 0.5583  0.3499  0.3113  0.4635  0.8858  0.5337  6.1375  2.4673 8.4851  2.7540 -2.347634      3.697613  
1 1 1 -23 0   22 o 8.6927  2.5548 0.9489  0.4732  0.9489  0.4732  ?       ?       8.6927  2.5548 ?       ?      ?              ?         
1 1 1 -23 0   23 o 6.6403  1.8248 0.4548  0.3455  0.3379  0.4559  0.6125  0.5297  6.0797  2.4458 7.2008  2.7087 -1.121087      3.649533  
1 1 1 -23 0   24 o 4.1875  2.0242 0.0000  0.0000  ?       ?       -0.5937 0.5163  ?       ?      4.1875  2.0242 ?              ?         
1 1 1 -23 0   25 o 11.665  1.6935 1.6767  0.3891  2.1732  0.5737  1.2537  0.5296  13.599  2.1095 9.7320  2.6498 3.866879       3.386998  
1 1 1 -23 0   26 o 4.2071  2.0241 0.0000  0.0000  ?       ?       -0.4725 0.4999  ?       ?      4.2071  2.0241 ?              ?         
1 1 1 -23 0   27 o 6.6684  2.1884 0.4230  0.6896  -0.3087 1.4441  0.6391  0.7849  6.4514  3.1777 6.8854  3.0097 -0.4340029     4.376706  
1 1 1 -23 0   28 o 10.570  2.3772 2.4845  0.7684  0.6509  1.5571  3.0747  0.8834  7.2052  3.4885 13.935  3.2301 -6.730067      4.754315  
1 1 1 -23 1   1  o 9.9646  1.2469 1.0826  0.2361  1.2516  0.3155  0.8674  0.3561  11.032  1.4297 8.8971  2.0433 2.135026       2.493793  
1 1 1 -23 1   2  o 17.593  0.9515 3.1126  0.3319  2.6975  0.4378  3.6741  0.5091  16.236  1.3481 18.950  1.3431 -2.714109      1.903003  
1 1 1 -23 1   4  o 13.923  1.4832 0.0000  0.0000  ?       ?       1.9866  0.4130  ?       ?      13.923  1.4832 ?              ?         
1 1 1 -23 1   5  o 39.015  1.3159 15.733  1.0249  14.647  1.4030  16.974  1.5008  37.573  1.8670 40.457  1.8549 -2.883801      2.631775  
1 1 1 -23 1   6  o 4.9661  2.1954 0.0000  0.0000  ?       ?       -0.0977 0.4295  ?       ?      4.9661  2.1954 ?              ?         
1 1 1 -23 1   7  o 10.269  1.9119 1.1260  0.3780  1.1260  0.3780  ?       ?       10.269  1.9119 ?       ?      ?              ?         
1 1 1 -23 1   8  o 24.706  1.8678 6.6418  0.8988  6.0073  1.3933  7.0941  1.1763  23.460  2.9696 25.952  2.2663 -2.492155      3.735562  
1 1 1 -23 1   9  o 41.798  1.4011 17.885  1.1601  15.964  1.5182  20.581  1.7985  39.184  1.9372 44.413  2.0247 -5.228683      2.802210  
1 1 1 -23 1   10 o 26.333  1.0759 7.0007  0.5604  7.8508  0.8748  6.4090  0.7298  27.641  1.5824 25.025  1.4582 2.616156       2.151848  
1 1 1 -23 1   11 o 16.682  1.0845 2.8127  0.3588  2.4063  0.4754  3.3500  0.5467  15.299  1.5538 18.064  1.5132 -2.765038      2.168943  
1 1 1 -23 1   12 o 6.4225  1.5193 -0.0383 0.3161  -0.8342 0.4226  0.9720  0.4761  3.5080  1.7280 9.3369  2.4993 -5.828913      3.038543  
1 1 1 -23 1   13 o 17.989  1.3359 3.4503  0.4677  3.7338  0.6132  3.0561  0.7231  18.998  1.6137 16.980  2.1294 2.018787       2.671758  
1 1 1 -23 1   14 o 29.663  1.1409 9.1349  0.6762  8.9988  0.9721  9.2626  0.9413  29.423  1.6520 29.903  1.5739 -0.4806042     2.281712  
1 1 1 -23 1   15 o 31.656  2.2861 0.0000  0.0000  ?       ?       10.843  1.4474  ?       ?      31.656  2.2861 ?              ?         
1 1 1 -23 1   16 o 23.459  1.1257 5.7327  0.5263  5.6815  0.7752  5.7764  0.7168  23.320  1.6620 23.598  1.5188 -0.2773266     2.251456  
1 1 1 -23 1   17 o 23.231  1.6193 5.6308  0.7523  5.6308  0.7523  ?       ?       23.231  1.6193 ?       ?      ?              ?         
1 1 1 -23 1   18 o 31.554  1.2216 10.543  0.7691  9.6356  1.0755  11.493  1.1003  30.103  1.7863 33.004  1.6668 -2.901270      2.443229  
1 1 1 -23 1   19 o 13.745  2.7028 2.4728  0.6980  3.2820  1.3917  2.2009  0.8068  14.370  4.4164 13.119  3.1169 1.251569       5.405527  
1 1 1 -23 1   20 o 15.121  1.5813 2.4603  0.4280  4.3751  0.6935  1.2819  0.5440  20.081  1.7266 10.162  2.6497 9.919490       3.162591  
1 1 1 -23 1   21 o 13.921  2.0102 0.0000  0.0000  ?       ?       2.1482  0.5597  ?       ?      13.921  2.0102 ?              ?         
1 1 1 -23 1   23 o 7.5561  1.6619 0.4300  0.4269  1.4627  0.5427  -1.2457 0.6913  10.809  2.5489 4.3028  2.1332 6.506637       3.323772  
1 1 1 -23 1   24 o 6.7627  1.6325 0.2058  0.3575  -0.6779 0.4919  1.1946  0.5204  3.9538  1.9266 9.5716  2.6359 -5.617804      3.264938  
1 1 1 -23 1   26 o 11.219  1.7301 1.6126  0.3911  2.2991  0.5907  1.0770  0.5218  13.727  2.1517 8.7119  2.7097 5.015089       3.460147  
1 1 1 -23 1   27 o 10.116  2.8533 2.0572  0.7461  3.8580  1.7370  1.6499  0.8261  10.713  4.5756 9.5193  3.4102 1.193946       5.706626  
1 1 1 -23 1   28 o 5.1979  1.8762 -1.7260 0.7890  -1.8564 1.7475  -1.6926 0.8842  5.9851  3.0256 4.4107  2.2194 1.574435       3.752344  
1 1 1 -23 2   1  o 8.2973  2.4150 0.0000  0.0000  ?       ?       0.7574  0.4249  ?       ?      8.2973  2.4150 ?              ?         
1 1 1 -23 2   2  o 12.525  1.1887 1.6588  0.2765  2.2945  0.4019  1.0881  0.3808  14.993  1.3405 10.056  1.9636 4.936295       2.377486  
1 1 1 -23 2   3  o 11.446  1.1915 1.2497  0.2551  0.9091  0.3138  1.9143  0.4383  9.2427  1.7608 13.649  1.6056 -4.406398      2.382922  
1 1 1 -23 2   4  o 31.084  1.5219 0.0000  0.0000  ?       ?       9.8892  0.9461  ?       ?      31.084  1.5219 ?              ?         
1 1 1 -23 2   5  o 19.559  1.3393 3.8933  0.5239  3.8933  0.5239  ?       ?       19.559  1.3393 ?       ?      ?              ?         
1 1 1 -23 2   6  o 4.8070  2.0652 -0.0010 0.3575  -0.0010 0.3575  ?       ?       4.8070  2.0652 ?       ?      ?              ?         
1 1 1 -23 2   7  o 24.969  1.0495 6.3601  0.5222  6.4709  0.7744  6.2677  0.7073  25.148  1.5397 24.790  1.4266 0.3583565      2.098958  
1 1 1 -23 2   8  o 19.993  1.4966 4.0851  0.5984  4.0851  0.5984  ?       ?       19.993  1.4966 ?       ?      ?              ?         
1 1 1 -23 2   9  f 9.8047  2.1051 0.6771  0.6898  -2.4575 1.2142  2.1711  0.8382  5.7527  2.8460 13.857  3.1025 -8.103999      4.210122  
1 1 1 -23 2   10 o 20.943  1.0634 4.4827  0.4452  4.3439  0.6185  4.6321  0.6415  20.608  1.5005 21.279  1.5073 -0.6705036     2.126849  
1 1 1 -23 2   11 o 22.711  1.0665 5.2485  0.4825  4.6630  0.6553  5.9419  0.7131  21.327  1.5363 24.096  1.4798 -2.768883      2.133037  
1 1 1 -23 2   12 o 24.284  2.2372 7.8205  0.7933  4.4075  1.5442  9.0440  0.9246  18.908  4.1941 29.660  1.5586 -10.75174      4.474378  
1 1 1 -23 2   13 o 31.563  1.5531 10.567  0.9801  10.827  1.3812  10.303  1.3909  31.985  2.1591 31.141  2.2332 0.8440151      3.106284  
1 1 1 -23 2   14 o 27.689  1.1356 7.7675  0.6221  6.6003  0.8152  9.3950  0.9626  25.246  1.6145 30.131  1.5973 -4.885225      2.271155  
1 1 1 -23 2   15 o 11.047  2.1459 1.3411  0.4572  1.3411  0.4572  ?       ?       11.047  2.1459 ?       ?      ?              ?         
1 1 1 -23 2   17 o 24.167  1.1132 6.0119  0.5352  5.3422  0.7168  6.8556  0.8046  22.657  1.5819 25.676  1.5668 -3.018806      2.226491  
1 1 1 -23 2   18 o 9.5116  1.7909 1.0437  0.3469  0.9545  0.4776  1.1432  0.5046  9.0865  2.5338 9.9366  2.5315 -0.8500223     3.581709  
1 1 1 -23 2   19 o 12.896  2.6921 2.3507  0.7071  2.3865  1.3820  2.3381  0.8229  12.192  4.4064 13.601  3.0941 -1.408872      5.384239  
1 1 1 -23 2   20 o 20.882  1.6308 4.6787  0.6811  4.6787  0.6811  ?       ?       20.882  1.6308 ?       ?      ?              ?         
1 1 1 -23 2   21 o 18.012  1.7899 0.0000  0.0000  ?       ?       3.5298  0.6448  ?       ?      18.012  1.7899 ?              ?         
1 1 1 -23 2   22 o 10.777  2.6022 0.0000  0.0000  ?       ?       1.4432  0.5553  ?       ?      10.777  2.6022 ?              ?         
1 1 1 -23 2   23 o 10.008  1.9760 1.1190  0.4347  0.5204  0.5376  2.2493  0.7388  6.8881  2.6936 13.127  2.8918 -6.239378      3.951941  
1 1 1 -23 2   24 o 4.4863  1.4963 -0.4542 0.3623  -0.0481 0.5059  -0.8817 0.5191  5.1250  2.3161 3.8476  1.8950 1.277375       2.992547  
1 1 1 -23 2   25 o 13.347  1.6864 2.1848  0.4282  1.0567  0.5727  3.6153  0.6449  8.7671  2.8531 17.926  1.7988 -9.159140      3.372830  
1 1 1 -23 2   26 o 5.1631  1.6670 -0.0252 0.3833  0.0753  0.5567  -0.1158 0.5285  5.4077  2.4375 4.9185  2.2746 0.4891686      3.333953  
1 1 1 -23 2   27 f 10.331  2.9523 2.1784  0.7892  4.4817  1.8782  1.6846  0.8697  11.167  4.7632 9.4964  3.4893 1.670151       5.904512  
1 1 1 -23 2   28 o 7.8306  2.5961 0.8712  0.7979  2.9690  1.8814  0.4112  0.8810  9.1166  4.2448 6.5447  2.9899 2.571876       5.192110  
1 1 1 -23 3   1  o 9.6495  1.2858 0.4529  0.2756  -0.1787 0.3163  2.4397  0.5610  3.9694  1.8068 15.330  1.8299 -11.36031      2.571607  
1 1 1 -23 3   2  o 10.225  1.3429 1.0497  0.2639  0.7347  0.3383  1.5388  0.4216  8.2335  2.0582 12.217  1.7256 -3.983287      2.685846  
1 1 1 -23 3   3  o 24.635  1.0032 6.0747  0.4894  7.0853  0.7591  5.3556  0.6403  26.349  1.4404 22.922  1.3967 3.427055       2.006359  
1 1 1 -23 3   4  o 23.019  1.0581 5.4098  0.4869  5.2109  0.6777  5.6220  0.7000  22.581  1.5005 23.457  1.4921 -0.8765697     2.116153  
1 1 1 -23 3   5  o 12.176  1.7390 1.5260  0.4235  1.5260  0.4235  ?       ?       12.176  1.7390 ?       ?      ?              ?         
1 1 1 -23 3   6  o 24.008  1.0344 5.8831  0.4962  5.8846  0.6870  5.8814  0.7174  24.022  1.4299 23.994  1.4950 0.2817917E-01  2.068708  
1 1 1 -23 3   7  o 23.765  1.0564 5.7308  0.5002  6.2231  0.7479  5.3323  0.6728  24.675  1.5156 22.854  1.4720 1.820087       2.112788  
1 1 1 -23 3   8  o 6.5451  2.6208 0.0000  0.0000  ?       ?       0.2661  0.5200  ?       ?      6.5451  2.6208 ?              ?         
1 1 1 -23 3   9  o 9.0854  2.5458 -0.0243 0.6878  1.7725  1.3054  -0.7148 0.8092  12.363  4.3005 5.8073  2.7256 6.556042       5.091508  
1 1 1 -23 3   10 o 21.615  1.5084 4.7763  0.6521  4.7763  0.6521  ?       ?       21.615  1.5084 ?       ?      ?              ?         
1 1 1 -23 3   11 o 26.762  1.5492 0.0000  0.0000  ?       ?       7.3361  0.8292  ?       ?      26.762  1.5492 ?              ?         
1 1 1 -23 3   12 o 13.212  2.4887 1.9933  0.5172  1.8685  1.4845  2.0105  0.5518  12.540  4.5634 13.884  1.9873 -1.343432      4.977370  
1 1 1 -23 3   13 o 27.866  1.4659 7.7601  0.7828  6.8423  0.9568  9.6169  1.3610  25.628  1.8668 30.103  2.2606 -4.474960      2.931759  
1 1 1 -23 3   14 o 5.3194  2.2905 0.0162  0.4416  0.0162  0.4416  ?       ?       5.3194  2.2905 ?       ?      ?              ?         
1 1 1 -23 3   15 o 15.146  1.3002 2.4392  0.3871  2.8547  0.5384  1.9941  0.5571  16.579  1.6236 13.714  2.0313 2.865851       2.600413  
1 1 1 -23 3   16 o 19.779  1.6343 0.0000  0.0000  ?       ?       4.0786  0.6465  ?       ?      19.779  1.6343 ?              ?         
1 1 1 -23 3   18 o 10.494  1.8066 1.2620  0.3762  1.0898  0.5129  1.4626  0.5534  9.6959  2.5934 11.292  2.5158 -1.595981      3.613228  
1 1 1 -23 3   19 o 7.3845  2.7546 0.0000  0.0000  ?       ?       0.5844  0.5455  ?       ?      7.3845  2.7546 ?              ?         
1 1 1 -23 3   20 o 4.3014  2.0636 -0.5671 0.5104  -0.5671 0.5104  ?       ?       4.3014  2.0636 ?       ?      ?              ?         
1 1 1 -23 3   21 o 12.596  2.3354 1.8615  0.5663  1.8615  0.5663  ?       ?       12.596  2.3354 ?       ?      ?              ?         
1 1 1 -23 3   23 o 10.321  1.8372 1.4476  0.4690  2.2364  0.6147  0.3481  0.7257  13.856  2.2181 6.7866  2.9294 7.069602       3.674430  
1 1 1 -23 3   24 o 16.555  1.3548 3.1000  0.4429  2.5326  0.6104  3.7312  0.6437  14.803  2.0618 18.307  1.7581 -3.504479      2.709563  
1 1 1 -23 3   26 o 12.756  2.5218 2.1447  0.6204  2.1447  0.6204  ?       ?       12.756  2.5218 ?       ?      ?              ?         
1 1 1 -23 3   27 o 9.5752  2.4536 2.0462  0.8542  -0.7998 1.8540  2.8133  0.9625  6.6050  3.3025 12.546  3.6296 -5.940558      4.907139  
1 1 1 -23 3   28 o 7.2296  3.5612 0.5489  1.7983  0.5489  1.7983  ?       ?       7.2296  3.5612 ?       ?      ?              ?         
1 1 1 -23 4   1  o 8.2438  1.6551 0.7308  0.2844  0.6567  0.3804  0.8246  0.4281  7.8063  2.2893 8.6813  2.3910 -0.8749533     3.310287  
1 1 1 -23 4   2  o 24.538  1.2024 6.2604  0.5813  6.6953  0.7768  5.7072  0.8762  25.586  1.5181 23.490  1.8650 2.095968       2.404709  
1 1 1 -23 4   3  o 13.038  1.2459 1.7717  0.3207  1.9511  0.4363  1.5608  0.4729  13.802  1.5806 12.274  1.9265 1.527760       2.491898  
1 1 1 -23 4   4  o 18.630  1.4587 3.5416  0.5435  3.5416  0.5435  ?       ?       18.630  1.4587 ?       ?      ?              ?         
1 1 1 -23 4   5  o 20.497  1.0689 4.2632  0.4366  4.7945  0.6460  3.8167  0.5923  21.671  1.4906 19.324  1.5325 2.347126       2.137887  
1 1 1 -23 4   6  o 31.463  1.1646 10.148  0.7325  10.174  1.0529  10.124  1.0197  31.490  1.6718 31.437  1.6218 0.5269241E-01  2.329134  
1 1 1 -23 4   7  o 23.342  1.0928 5.3728  0.5008  4.3105  0.6448  6.9887  0.7952  20.528  1.5705 26.157  1.5201 -5.628906      2.185671  
1 1 1 -23 4   8  o 23.922  1.1080 5.8177  0.5284  5.2603  0.7167  6.4812  0.7819  22.670  1.5808 25.173  1.5531 -2.503607      2.216090  
1 1 1 -23 4   9  o 26.605  1.8680 7.4430  0.9639  8.0114  1.5886  7.1118  1.2126  27.213  2.9188 25.997  2.3322 1.215202       3.736086  
1 1 1 -23 4   10 o 6.2092  2.5995 0.0000  0.0000  ?       ?       0.1265  0.5421  ?       ?      6.2092  2.5995 ?              ?         
1 1 1 -23 4   11 f 16.377  1.6333 2.7527  0.5350  2.7527  0.5350  ?       ?       16.377  1.6333 ?       ?      ?              ?         
1 1 1 -23 4   12 o 22.242  1.5607 0.0000  0.0000  ?       ?       5.0734  0.6942  ?       ?      22.242  1.5607 ?              ?         
1 1 1 -23 4   13 o 16.998  1.3016 2.9579  0.4391  2.5866  0.5815  3.4506  0.6699  15.774  1.8433 18.221  1.8382 -2.447028      2.603238  
1 1 1 -23 4   14 o 18.581  1.7122 3.5824  0.6363  3.5824  0.6363  ?       ?       18.581  1.7122 ?       ?      ?              ?         
1 1 1 -23 4   15 o 26.527  1.6496 0.0000  0.0000  ?       ?       7.3111  0.8752  ?       ?      26.527  1.6496 ?              ?         
1 1 1 -23 4   16 o 15.855  1.9186 0.0000  0.0000  ?       ?       2.6602  0.6084  ?       ?      15.855  1.9186 ?              ?         
1 1 1 -23 4   17 o 7.0445  1.8731 0.4433  0.3702  0.6520  0.5057  0.2022  0.5434  7.7899  2.6798 6.2991  2.6176 1.490753       3.746107  
1 1 1 -23 4   18 o 15.847  1.8858 0.0000  0.0000  ?       ?       2.6685  0.5977  ?       ?      15.847  1.8858 ?              ?         
1 1 1 -23 4   19 o 22.233  1.7175 5.2864  0.7637  5.2864  0.7637  ?       ?       22.233  1.7175 ?       ?      ?              ?         
1 1 1 -23 4   20 o 24.517  1.8312 6.5515  0.8979  6.5515  0.8979  ?       ?       24.517  1.8312 ?       ?      ?              ?         
1 1 1 -23 4   21 f 15.530  1.6135 2.7331  0.4632  4.0020  0.6999  1.7446  0.6178  19.135  1.8289 11.926  2.6587 7.209375       3.226994  
1 1 1 -23 4   22 o 6.3249  2.6587 0.2879  0.5709  0.2879  0.5709  ?       ?       6.3249  2.6587 ?       ?      ?              ?         
1 1 1 -23 4   23 o 13.077  1.8252 2.2806  0.5612  4.2461  0.7940  0.3175  0.7935  19.283  2.0587 6.8714  3.0146 12.41116       3.650498  
1 1 1 -23 4   24 o 12.406  1.6764 1.8557  0.4170  0.7795  0.5522  3.2834  0.6360  7.7497  2.7869 17.061  1.8639 -9.311802      3.352734  
1 1 1 -23 4   25 o 6.8000  1.9396 0.4766  0.4167  0.7731  0.6044  0.2079  0.5753  7.6571  2.8903 5.9430  2.5873 1.714126       3.879148  
1 1 1 -23 4   27 o 10.546  2.0233 1.5460  0.3659  1.4764  0.3964  1.9468  0.9512  11.256  1.7606 9.8350  3.6436 1.421518       4.046667  
1 1 1 -23 4   28 o 12.349  2.0555 2.2948  0.4258  2.2889  0.4706  2.3219  1.0004  14.100  1.6687 10.598  3.7571 3.501969       4.110991  
1 1 1 -23 5   1  o 11.317  1.5471 1.4124  0.3377  1.8709  0.4695  0.9210  0.4861  13.477  1.7421 9.1573  2.5571 4.319293       3.094154  
1 1 1 -23 5   2  o 17.757  1.2598 3.0854  0.4272  2.7341  0.5199  3.8153  0.7493  16.335  1.5915 19.180  1.9535 -2.845001      2.519692  
1 1 1 -23 5   3  o 4.9154  2.2465 0.0000  0.0000  ?       ?       -0.2974 0.4980  ?       ?      4.9154  2.2465 ?              ?         
1 1 1 -23 5   4  o 9.3747  2.6098 0.0000  0.0000  ?       ?       0.9638  0.5071  ?       ?      9.3747  2.6098 ?              ?         
1 1 1 -23 5   5  o 18.487  1.1279 3.4890  0.4155  3.9150  0.6012  3.0993  0.5750  19.580  1.5351 17.393  1.6530 2.187531       2.255897  
1 1 1 -23 5   6  o 10.800  1.6144 1.3234  0.3530  1.9430  0.4831  0.6131  0.5172  13.753  1.7563 7.8482  2.7092 5.904363       3.228709  
1 1 1 -23 5   7  o 54.390  1.7622 31.183  1.9158  30.128  2.6539  32.332  2.7683  53.441  2.4831 55.340  2.5011 -1.899113      3.524385  
1 1 1 -23 5   8  o 38.203  1.3102 15.053  1.0009  14.787  1.4143  15.320  1.4168  37.855  1.8681 38.551  1.8375 -0.6964493     2.620323  
1 1 1 -23 5   9  o 5.2596  1.8656 -2.5161 0.7518  -3.6055 1.4280  -2.0984 0.8842  5.7869  2.8934 4.7323  2.3559 1.054646       3.731256  
1 1 1 -23 5   10 o 20.509  1.1295 4.3099  0.4633  4.2701  0.6519  4.3506  0.6585  20.414  1.5966 20.605  1.5980 -0.1909046     2.258951  
1 1 1 -23 5   11 o 17.334  1.4401 3.1380  0.4566  4.7000  0.6873  1.9041  0.6109  21.411  1.6050 13.257  2.3914 8.153832       2.880104  
1 1 1 -23 5   13 o 24.102  1.3910 5.2558  0.6232  8.7778  1.1698  3.8601  0.7364  28.957  2.0199 19.247  1.9130 9.710104       2.782060  
1 1 1 -23 5   14 o 31.183  1.8640 10.154  1.1625  10.154  1.1625  ?       ?       31.183  1.8640 ?       ?      ?              ?         
1 1 1 -23 5   15 o 34.679  1.7948 0.0000  0.0000  ?       ?       12.579  1.2448  ?       ?      34.679  1.7948 ?              ?         
1 1 1 -23 5   16 o 25.050  1.1944 6.5622  0.5980  6.3333  0.8494  6.7871  0.8419  24.592  1.7269 25.508  1.6503 -0.9157734     2.388701  
1 1 1 -23 5   17 o 29.701  1.2161 9.2451  0.7218  9.2054  1.0398  9.2821  1.0027  29.611  1.7558 29.791  1.6829 -0.1807232     2.432103  
1 1 1 -23 5   18 o 17.982  1.2647 3.4225  0.4537  3.6749  0.6401  3.1678  0.6431  18.689  1.7126 17.275  1.8615 1.414793       2.529462  
1 1 1 -23 5   19 o 25.664  2.2734 7.9414  1.0694  8.9150  1.9565  7.5265  1.2771  25.735  3.8011 25.593  2.4951 0.1425705      4.546892  
1 1 1 -23 5   20 o 4.7676  2.2890 0.0000  0.0000  ?       ?       -0.6566 0.6309  ?       ?      4.7676  2.2890 ?              ?         
1 1 1 -23 5   21 o 12.014  2.7619 0.0000  0.0000  ?       ?       1.7902  0.6501  ?       ?      12.014  2.7619 ?              ?         
1 1 1 -23 5   22 o 5.2343  1.7017 -0.3163 0.4280  0.1465  0.5938  -0.8168 0.6175  6.0145  2.6234 4.4541  2.1683 1.560422       3.403482  
1 1 1 -23 5   23 o 16.688  1.7745 3.2865  0.5751  3.0133  0.7221  3.7604  0.9512  16.050  2.2494 17.326  2.7451 -1.275211      3.548958  
1 1 1 -23 5   24 o 8.2376  2.9127 0.0000  0.0000  ?       ?       0.9211  0.6009  ?       ?      8.2376  2.9127 ?              ?         
1 1 1 -23 5   25 o 12.239  1.5212 1.8465  0.2847  1.8982  0.3205  1.6531  0.6202  13.405  1.1954 11.073  2.7977 2.332582       3.042420  
1 1 1 -23 5   26 o 13.833  2.2790 0.0000  0.0000  ?       ?       2.3541  0.6305  ?       ?      13.833  2.2790 ?              ?         
1 1 1 -23 5   27 o 9.0599  1.4373 1.4003  0.4118  2.1001  0.4560  -1.6910 0.9585  13.497  1.6892 4.6226  2.3260 8.874672       2.874658  
1 1 1 -23 6   1  o 15.934  1.2141 2.5745  0.3835  2.1590  0.5116  3.1073  0.5793  14.474  1.7673 17.393  1.6653 -2.919365      2.428251  
1 1 1 -23 6   2  o 19.745  1.2556 3.9888  0.4786  3.9096  0.6006  4.1267  0.7923  19.552  1.5359 19.939  1.9868 -0.3869667     2.511222  
1 1 1 -23 6   3  o 10.527  1.6324 1.2351  0.3400  1.5123  0.4510  0.8705  0.5173  12.103  1.8633 8.9513  2.6809 3.151911       3.264871  
1 1 1 -23 6   4  o 18.367  1.6535 0.0000  0.0000  ?       ?       3.4557  0.6074  ?       ?      18.367  1.6535 ?              ?         
1 1 1 -23 6   5  o 4.1961  1.4066 -0.6263 0.3333  -0.2231 0.4305  -1.2291 0.5264  4.6734  2.1221 3.7189  1.8467 0.9545050      2.813102  
1 1 1 -23 6   6  o 47.277  1.5790 23.095  1.4859  21.046  1.9877  25.691  2.2371  44.940  2.2115 49.614  2.2545 -4.673878      3.158056  
1 1 1 -23 6   7  o 17.243  1.6179 3.0409  0.5579  3.0409  0.5579  ?       ?       17.243  1.6179 ?       ?      ?              ?         
1 1 1 -23 6   8  o 19.393  1.7113 0.0000  0.0000  ?       ?       3.8596  0.6637  ?       ?      19.393  1.7113 ?              ?         
1 1 1 -23 6   9  o 14.177  3.3569 0.0000  0.0000  ?       ?       2.2977  0.9383  ?       ?      14.177  3.3569 ?              ?         
1 1 1 -23 6   10 o 12.903  2.4240 0.0000  0.0000  ?       ?       1.8076  0.6025  ?       ?      12.903  2.4240 ?              ?         
1 1 1 -23 6   11 o 8.1629  1.9863 0.6767  0.4013  0.8487  0.5330  0.4515  0.6099  8.8467  2.7359 7.4791  2.8803 1.367540       3.972552  
1 1 1 -23 6   12 o 30.482  1.7035 0.0000  0.0000  ?       ?       9.5703  1.0385  ?       ?      30.482  1.7035 ?              ?         
1 1 1 -23 6   13 o 25.810  1.4946 6.5619  0.7311  5.7096  0.8810  8.4470  1.3102  23.421  1.8808 28.198  2.3232 -4.777082      2.989103  
1 1 1 -23 6   14 o 22.120  2.3653 0.0000  0.0000  ?       ?       5.2441  1.0464  ?       ?      22.120  2.3653 ?              ?         
1 1 1 -23 6   15 o 41.679  1.4861 18.487  1.2352  18.407  1.8130  18.555  1.6873  41.495  2.1847 41.863  2.0153 -0.3684578     2.972236  
1 1 1 -23 6   16 o 26.443  1.6901 0.0000  0.0000  ?       ?       7.3110  0.8938  ?       ?      26.443  1.6901 ?              ?         
1 1 1 -23 6   17 o 11.075  1.9287 1.4404  0.4336  1.8105  0.6029  1.0442  0.6239  12.681  2.4652 9.4681  2.9667 3.213139       3.857313  
1 1 1 -23 6   18 o 13.282  1.6383 1.9384  0.4209  1.5411  0.5667  2.4273  0.6286  11.578  2.5176 14.986  2.0972 -3.408662      3.276680  
1 1 1 -23 6   19 o 5.1924  2.5437 0.0000  0.0000  ?       ?       -1.2884 0.8931  ?       ?      5.1924  2.5437 ?              ?         
1 1 1 -23 6   20 o 12.994  1.1796 1.7548  0.3066  1.7548  0.3066  ?       ?       12.994  1.1796 ?       ?      ?              ?         
1 1 1 -23 6   21 o 7.2284  2.8913 0.0000  0.0000  ?       ?       0.5154  0.6319  ?       ?      7.2284  2.8913 ?              ?         
1 1 1 -23 6   22 o 5.9613  2.6472 0.0000  0.0000  ?       ?       0.0753  0.6340  ?       ?      5.9613  2.6472 ?              ?         
1 1 1 -23 6   23 o 8.9772  3.0266 0.0000  0.0000  ?       ?       1.1000  0.6445  ?       ?      8.9772  3.0266 ?              ?         
1 1 1 -23 6   24 o 10.177  2.9561 0.0000  0.0000  ?       ?       1.4373  0.6372  ?       ?      10.177  2.9561 ?              ?         
1 1 1 -23 6   25 f 4.6188  1.9353 0.1213  0.3009  0.1213  0.3009  ?       ?       4.6188  1.9353 ?       ?      ?              ?         
1 1 1 -23 6   26 o 20.028  1.5863 4.4301  0.6354  4.4301  0.6354  ?       ?       20.028  1.5863 ?       ?      ?              ?         
1 1 1 -23 6   27 o 10.993  2.1086 1.4452  0.3725  1.2255  0.4043  2.6777  0.9577  9.8670  2.1101 12.119  3.6514 -2.252045      4.217285  
1 1 1 -23 7   1  o 5.7242  1.7122 0.0239  0.3340  -0.1162 0.4270  0.2446  0.5359  4.9097  2.1774 6.5388  2.6430 -1.629073      3.424354  
1 1 1 -23 7   2  o 16.601  1.4576 3.3967  0.3667  3.9025  0.4289  2.0226  0.7070  19.643  1.0918 13.558  2.7030 6.085091       2.915192  
1 1 1 -23 7   3  o 28.291  1.0213 8.1188  0.5661  7.9714  0.7280  8.3443  0.9004  28.018  1.2992 28.563  1.5761 -0.5454540     2.042573  
1 1 1 -23 7   4  o 25.299  0.9856 6.5902  0.4893  7.0136  0.6465  6.0223  0.7488  26.309  1.2286 24.288  1.5415 2.021074       1.971238  
1 1 1 -23 7   5  o 37.822  1.5126 15.023  1.1191  14.006  1.7378  15.744  1.4628  36.549  2.3774 39.096  1.8708 -2.547009      3.025214  
1 1 1 -23 7   6  o 7.4009  1.6686 0.3832  0.3821  1.0955  0.4822  -0.8186 0.6264  10.025  2.4274 4.7765  2.2902 5.248840       3.337259  
1 1 1 -23 7   7  o 41.254  1.9531 0.0000  0.0000  ?       ?       17.583  1.6115  ?       ?      41.254  1.9531 ?              ?         
1 1 1 -23 7   8  o 5.9111  2.5557 0.0000  0.0000  ?       ?       -0.0093 0.5541  ?       ?      5.9111  2.5557 ?              ?         
1 1 1 -23 7   9  o 10.298  2.2760 0.9402  0.7668  -2.8125 1.5071  2.2509  0.8907  6.5099  3.2085 14.086  3.2290 -7.575758      4.552004  
1 1 1 -23 7   10 f 27.340  1.6144 0.0000  0.0000  ?       ?       7.6635  0.8827  ?       ?      27.340  1.6144 ?              ?         
1 1 1 -23 7   11 o 20.371  1.4563 4.3616  0.5686  2.9093  0.7817  5.9928  0.8284  16.610  2.3531 24.132  1.7165 -7.522846      2.912642  
1 1 1 -23 7   12 o 6.9220  1.7630 -0.2629 0.4313  -1.4527 0.5883  1.1199  0.6342  3.8372  1.9119 10.007  2.9627 -6.169710      3.526005  
1 1 1 -23 7   13 o 9.6472  2.0672 1.0401  0.5140  1.6805  0.6537  0.0029  0.8318  12.223  2.7418 7.0713  3.0945 5.151741       4.134387  
1 1 1 -23 7   14 o 14.397  1.8248 3.0967  0.3792  3.5850  0.4237  1.1343  0.8495  18.778  1.1283 10.017  3.4708 8.760401       3.649592  
1 1 1 -23 7   15 o 9.3103  2.9153 0.0000  0.0000  ?       ?       0.9926  0.6026  ?       ?      9.3103  2.9153 ?              ?         
1 1 1 -23 7   17 o 6.2414  2.6765 0.0000  0.0000  ?       ?       0.1005  0.5986  ?       ?      6.2414  2.6765 ?              ?         
1 1 1 -23 7   18 o 9.3505  1.4457 1.3312  0.2641  1.6346  0.2939  0.0622  0.6011  12.618  1.1647 6.0828  2.6464 6.535415       2.891356  
1 1 1 -23 7   19 o 3.6751  1.3478 -0.7339 0.2545  -0.6420 0.2658  -1.7499 0.8834  2.5935  1.2912 4.7566  2.3662 -2.163074      2.695540  
1 1 1 -23 7   20 o 15.237  2.1294 0.0000  0.0000  ?       ?       2.6313  0.6489  ?       ?      15.237  2.1294 ?              ?         
1 1 1 -23 7   22 o 12.517  1.7512 1.8221  0.6355  4.5019  0.8988  -0.8576 0.8988  19.573  2.2959 5.4602  2.6448 14.11299       3.502332  
1 1 1 -23 7   23 o 6.7319  1.6960 0.4901  0.2370  0.4825  0.2572  0.5325  0.6097  6.4591  1.8786 7.0048  2.8242 -0.5457907     3.391914  
1 1 1 -23 7   24 o 5.6076  2.0083 0.3417  0.2865  0.3417  0.2865  ?       ?       5.6076  2.0083 ?       ?      ?              ?         
1 1 1 -23 7   26 o 9.4795  1.7015 1.4864  0.4008  1.8346  0.4429  -0.0873 0.9415  12.736  1.7389 6.2235  2.9251 6.512065       3.402978  
1 1 1 -23 7   27 o 13.045  2.0245 2.2737  0.4147  2.1614  0.4575  2.7899  0.9811  13.744  1.6644 12.345  3.6910 1.399804       4.048921  
1 1 1 -23 8   1  o 26.772  1.8759 7.4127  1.0044  7.4127  1.0044  ?       ?       26.772  1.8759 ?       ?      ?              ?         
1 1 1 -23 8   2  o 10.440  1.6432 1.5949  0.2823  1.8141  0.3051  0.2950  0.7430  13.386  1.1397 7.4941  3.0825 5.892168       3.286457  
1 1 1 -23 8   3  o 21.100  0.9930 4.5785  0.3901  4.6639  0.4751  4.4016  0.6836  21.476  1.1061 20.723  1.6494 0.7529411      1.985979  
1 1 1 -23 8   4  o 55.830  1.7738 32.492  1.9640  36.105  3.0259  29.863  2.5817  58.379  2.5916 53.282  2.4227 5.096725       3.547651  
1 1 1 -23 8   5  o 14.428  1.2354 2.1206  0.2927  2.1083  0.3303  2.1655  0.6316  14.438  1.1440 14.419  2.1901 0.1961517E-01  2.470884  
1 1 1 -23 8   6  o 28.082  1.3156 8.0044  0.7389  8.0044  0.7389  ?       ?       28.082  1.3156 ?       ?      ?              ?         
1 1 1 -23 8   7  o 16.062  1.1120 2.5580  0.3086  2.4832  0.3538  2.7956  0.6306  15.670  1.1290 16.454  1.9162 -0.7839632     2.224011  
1 1 1 -23 8   9  o 13.958  1.7896 2.1615  0.3509  2.1904  0.3824  2.0073  0.8826  14.681  1.3024 13.235  3.3339 1.446673       3.579232  
1 1 1 -23 8   10 o 20.217  1.1672 4.5188  0.4348  5.6721  0.5710  2.9272  0.6708  23.649  1.2073 16.786  1.9981 6.863197       2.334490  
1 1 1 -23 8   11 o 8.9544  1.8054 0.8552  0.3120  0.8552  0.3120  ?       ?       8.9544  1.8054 ?       ?      ?              ?         
1 1 1 -23 8   12 o 16.448  2.1277 0.0000  0.0000  ?       ?       2.8401  0.6999  ?       ?      16.448  2.1277 ?              ?         
1 1 1 -23 8   13 o 5.1229  1.7383 -0.8481 0.5013  -0.6067 0.6154  -1.3239 0.8641  4.9736  2.3456 5.2723  2.5662 -0.2987576     3.476616  
1 1 1 -23 8   14 o 10.614  1.8024 1.5335  0.3070  1.6718  0.3290  0.6006  0.8544  12.785  1.2864 8.4429  3.3673 4.342556       3.604714  
1 1 1 -23 8   15 o 29.958  1.4247 9.2560  0.8536  9.2560  0.8536  ?       ?       29.958  1.4247 ?       ?      ?              ?         
1 1 1 -23 8   17 o 17.409  1.0925 2.8413  0.3247  2.5845  0.3661  3.7871  0.7027  15.900  1.1514 18.918  1.8571 -3.018392      2.185052  
1 1 1 -23 8   18 o 9.4538  2.9828 0.0000  0.0000  ?       ?       1.0977  0.6293  ?       ?      9.4538  2.9828 ?              ?         
1 1 1 -23 8   19 o 9.6410  1.7130 1.3848  0.3332  1.5990  0.3611  0.1560  0.8649  12.305  1.4673 6.9767  3.0958 5.328654       3.425924  
1 1 1 -23 8   20 o 14.112  1.2559 1.8115  0.2934  1.5637  0.3249  2.9055  0.6827  12.196  1.3321 16.028  2.1295 -3.832221      2.511859  
1 1 1 -23 8   21 o 7.6203  1.8328 0.6596  0.2763  0.6596  0.2763  ?       ?       7.6203  1.8328 ?       ?      ?              ?         
1 1 1 -23 8   22 o 10.691  2.4241 1.5442  0.5740  1.1085  0.7096  2.3687  0.9762  8.9365  3.1645 12.445  3.6731 -3.508864      4.848265  
1 1 1 -23 8   23 o 16.766  1.1671 2.9237  0.3424  2.7522  0.3941  3.4521  0.6916  16.160  1.2193 17.373  1.9905 -1.213409      2.334271  
1 1 1 -23 8   24 o 25.615  1.2116 7.2734  0.6102  9.0451  0.8922  5.7163  0.8365  28.774  1.5505 22.457  1.8624 6.316694       2.423295  
1 1 1 -23 8   25 o 7.4985  1.3990 0.8154  0.2982  1.1994  0.3396  -0.4770 0.6230  10.298  1.6488 4.6988  2.2605 5.599501       2.797921  
1 1 1 -23 8   26 o 7.1892  2.0572 0.6685  0.3826  0.6186  0.4165  0.9383  0.9689  6.8128  2.4232 7.5657  3.3251 -0.7528954     4.114406  
1 1 1 -23 8   27 o 6.0095  1.7063 0.3805  0.3810  0.7130  0.4123  -1.5603 0.9964  7.2097  2.4209 4.8094  2.4051 2.400262       3.412501  
1 1 1 -23 9   1  f 8.7656  2.0914 0.8123  0.4303  0.8996  0.5343  0.6512  0.7256  9.0759  2.7261 8.4553  3.1724 0.6206694      4.182749  
1 1 1 -23 9   2  f 5.2503  1.5973 -0.1180 0.2191  -0.2034 0.2363  0.4063  0.5854  3.2446  1.5082 7.2559  2.8161 -4.011275      3.194598  
1 1 1 -23 9   3  o 16.112  1.0532 2.0294  0.2732  1.6799  0.2982  3.8499  0.6808  12.881  1.1577 19.343  1.7597 -6.462221      2.106403  
1 1 1 -23 9   4  o 26.185  1.0364 6.8678  0.5182  6.5911  0.6382  7.4035  0.8881  25.492  1.2517 26.877  1.6521 -1.385464      2.072726  
1 1 1 -23 9   6  o 6.2179  2.7010 0.0000  0.0000  ?       ?       -0.0237 0.6244  ?       ?      6.2179  2.7010 ?              ?         
1 1 1 -23 9   7  o 10.014  1.2085 1.0165  0.2420  1.0165  0.2420  ?       ?       10.014  1.2085 ?       ?      ?              ?         
1 1 1 -23 9   8  f 32.479  1.6227 11.017  1.0270  10.803  1.3086  11.360  1.6571  32.240  2.0295 32.717  2.5325 -0.4772682     3.245359  
1 1 1 -23 9   9  o 10.597  3.0518 0.0000  0.0000  ?       ?       1.2601  0.6820  ?       ?      10.597  3.0518 ?              ?         
1 1 1 -23 9   10 o 6.4195  1.8997 0.4341  0.2608  0.4341  0.2608  ?       ?       6.4195  1.8997 ?       ?      ?              ?         
1 1 1 -23 9   11 o 16.400  1.6100 3.1504  0.4547  4.5253  0.6207  1.5579  0.6680  21.033  1.4756 11.767  2.8621 9.266374       3.220073  
1 1 1 -23 9   12 o 14.246  1.8269 1.9911  0.5418  4.6664  0.8818  0.3691  0.6866  21.069  2.0927 7.4226  2.9952 13.64604       3.653840  
1 1 1 -23 9   13 o 4.3688  1.5513 -0.4862 0.2627  -0.4357 0.2750  -1.0141 0.8891  3.0341  1.4685 5.7035  2.7332 -2.669343      3.102686  
1 1 1 -23 9   14 o 32.999  1.2249 10.945  0.7932  14.216  1.2659  8.8303  1.0177  36.923  1.7142 29.075  1.7502 7.848541       2.449862  
1 1 1 -23 9   15 o 14.921  1.6744 3.1034  0.4160  4.4304  0.5279  0.9303  0.6755  20.783  1.2700 9.0593  3.0986 11.72320       3.348794  
1 1 1 -23 9   16 o 18.358  1.2618 3.7295  0.4142  4.0295  0.5004  3.0761  0.7385  19.819  1.2624 16.897  2.1851 2.921844       2.523557  
1 1 1 -23 9   17 o 8.4203  1.6596 0.8154  0.2442  0.8511  0.2633  0.5968  0.6519  9.0520  1.4546 7.7886  2.9834 1.263438       3.319139  
1 1 1 -23 9   18 o 5.3320  1.5302 0.1405  0.2887  0.4194  0.3013  -3.0101 1.0125  6.2142  2.0692 4.4498  2.2549 1.764427       3.060401  
1 1 1 -23 9   19 o 13.854  2.5680 0.0000  0.0000  ?       ?       2.3099  0.6848  ?       ?      13.854  2.5680 ?              ?         
1 1 1 -23 9   20 o 18.664  1.2666 3.6335  0.4728  3.6335  0.4728  ?       ?       18.664  1.2666 ?       ?      ?              ?         
1 1 1 -23 9   22 o 12.133  1.6857 2.0433  0.3311  2.2796  0.3786  1.2748  0.6829  14.693  1.2885 9.5722  3.1153 5.120660       3.371313  
1 1 1 -23 9   23 o 13.840  1.5941 2.6697  0.3399  3.0936  0.3983  1.5338  0.6520  17.161  1.1604 10.519  2.9695 6.642239       3.188205  
1 1 1 -23 9   24 o 12.024  1.6784 1.9796  0.3346  2.1712  0.3864  1.4058  0.6687  14.218  1.3589 9.8307  3.0695 4.387069       3.356816  
1 1 1 -23 9   25 o 11.717  1.7335 1.5482  0.4062  1.5482  0.4062  ?       ?       11.717  1.7335 ?       ?      ?              ?         
1 1 1 -23 9   26 o 6.4750  3.0335 0.0000  0.0000  ?       ?       0.2716  0.9859  ?       ?      6.4750  3.0335 ?              ?         
1 1 1 -23 10  1  o 20.022  1.2397 3.5142  0.3717  3.2401  0.4018  5.1433  0.9794  17.890  1.1229 22.154  2.2105 -4.264320      2.479322  
1 1 1 -23 10  2  o 24.048  1.0731 6.0820  0.4980  6.7693  0.6504  5.1079  0.7743  25.820  1.2594 22.277  1.7378 3.543274       2.146197  
1 1 1 -23 10  3  o 27.190  1.0600 7.5506  0.5594  7.5447  0.7106  7.5601  0.9071  27.246  1.3041 27.134  1.6714 0.1118851      2.120003  
1 1 1 -23 10  4  o 13.312  1.4595 1.9744  0.2923  2.0444  0.3277  1.7015  0.6469  14.209  1.1531 12.415  2.6816 1.793741       2.919015  
1 1 1 -23 10  5  o 9.9013  1.3225 0.9965  0.2619  0.9965  0.2619  ?       ?       9.9013  1.3225 ?       ?      ?              ?         
1 1 1 -23 10  6  o 11.063  2.9586 0.0000  0.0000  ?       ?       1.3723  0.6675  ?       ?      11.063  2.9586 ?              ?         
1 1 1 -23 10  7  o 32.447  1.1662 10.839  0.7539  11.755  1.0570  9.8896  1.0755  33.892  1.5594 31.002  1.7345 2.889536       2.332427  
1 1 1 -23 10  8  o 27.357  1.6068 8.0064  0.8565  9.7379  1.1924  6.1606  1.2312  30.647  1.9454 24.067  2.5578 6.579926       3.213571  
1 1 1 -23 10  9  o 15.101  1.6399 3.0271  0.3701  3.6056  0.4328  1.4527  0.7140  18.867  1.1470 11.335  3.0728 7.531987       3.279841  
1 1 1 -23 10  10 o 31.817  1.1827 10.474  0.7480  11.285  1.0321  9.5780  1.0854  33.181  1.5553 30.453  1.7822 2.728039       2.365385  
1 1 1 -23 10  11 o 29.428  1.1528 9.0138  0.6688  9.6158  0.8943  8.2499  1.0074  30.641  1.4593 28.216  1.7851 2.424477       2.305675  
1 1 1 -23 10  12 o 19.442  1.8024 4.1843  0.6795  4.7528  0.9068  3.4563  1.0262  21.202  2.1385 17.682  2.9019 3.520195       3.604803  
1 1 1 -23 10  13 o 8.4768  3.6432 0.0000  0.0000  ?       ?       0.3269  1.1134  ?       ?      8.4768  3.6432 ?              ?         
1 1 1 -23 10  14 o 10.157  1.4453 1.0650  0.2936  1.0650  0.2936  ?       ?       10.157  1.4453 ?       ?      ?              ?         
1 1 1 -23 10  15 o 19.959  1.3816 4.6740  0.4836  6.3766  0.6437  2.4675  0.7328  24.918  1.2917 15.001  2.4427 9.917144       2.763192  
1 1 1 -23 10  16 o 9.0444  1.3841 1.2593  0.3013  1.7241  0.3354  -0.6869 0.6863  12.950  1.2950 5.1391  2.4466 7.810583       2.768206  
1 1 1 -23 10  17 o 10.411  1.3871 1.1286  0.2888  1.1286  0.2888  ?       ?       10.411  1.3871 ?       ?      ?              ?         
1 1 1 -23 10  18 o 15.704  2.0287 3.4858  0.4983  3.9186  0.5723  2.1291  1.0133  19.255  1.4862 12.153  3.7753 7.101192       4.057330  
1 1 1 -23 10  19 o 21.074  1.1943 4.9984  0.4788  5.8135  0.6294  3.8782  0.7378  23.499  1.3391 18.649  1.9780 4.850058       2.388695  
1 1 1 -23 10  20 o 20.482  1.9040 0.0000  0.0000  ?       ?       4.6197  0.7800  ?       ?      20.482  1.9040 ?              ?         
1 1 1 -23 10  21 f 10.591  1.9689 1.1122  0.6675  3.3385  0.9173  -1.3925 0.9730  15.971  2.9827 5.2117  2.5709 10.75895       3.937724  
1 1 1 -23 10  22 o 3.8873  1.7376 -0.0575 0.2775  -0.0575 0.2775  ?       ?       3.8873  1.7376 ?       ?      ?              ?         
1 1 1 -23 10  23 o 6.9058  2.9411 0.0000  0.0000  ?       ?       0.4693  0.7141  ?       ?      6.9058  2.9411 ?              ?         
1 1 1 -23 10  24 o 6.6379  1.8038 0.2185  0.3069  -0.0707 0.3467  1.2670  0.6600  4.2000  1.9064 9.0757  3.0629 -4.875736      3.607694  
1 1 1 -23 10  25 o 15.235  2.1035 3.3122  0.5198  3.3869  0.5940  3.0682  1.0738  17.289  1.7180 13.181  3.8404 4.108201       4.207101  
1 1 1 -23 10  26 o 19.647  2.2057 5.3423  0.7899  10.044  1.2836  2.4768  1.0020  28.093  2.2845 11.200  3.7738 16.89310       4.411436  
1 1 1 -23 11  1  o 23.617  1.0271 5.2878  0.4407  4.7813  0.5139  6.6966  0.8570  21.715  1.1833 25.520  1.6791 -3.805456      2.054117  
1 1 1 -23 11  2  o 24.765  1.2353 6.2249  0.6118  6.2249  0.6118  ?       ?       24.765  1.2353 ?       ?      ?              ?         
1 1 1 -23 11  3  o 14.253  1.2026 2.0600  0.3428  2.0600  0.3428  ?       ?       14.253  1.2026 ?       ?      ?              ?         
1 1 1 -23 11  4  o 23.554  1.1978 5.9690  0.5338  7.6849  0.7301  3.9984  0.7824  27.487  1.3281 19.621  1.9939 7.866312       2.395683  
1 1 1 -23 11  5  o 17.170  1.1950 2.9370  0.3407  2.8649  0.3844  3.2009  0.7355  16.820  1.1429 17.520  2.0990 -0.7006092     2.389935  
1 1 1 -23 11  6  o 15.593  1.2619 2.3194  0.3271  2.1813  0.3666  2.8592  0.7246  14.658  1.2505 16.527  2.1922 -1.869226      2.523761  
1 1 1 -23 11  7  o 12.253  1.7444 2.4987  0.4325  3.1319  0.4746  -0.6032 1.0504  17.541  1.3529 6.9657  3.2157 10.57527       3.488714  
1 1 1 -23 11  8  o 11.987  1.6553 1.2914  0.2779  1.1948  0.2977  1.9466  0.7752  10.829  1.3745 13.145  3.0117 -2.315233      3.310569  
1 1 1 -23 11  9  o 29.202  1.1753 8.9134  0.6746  10.054  0.9175  7.5719  0.9952  31.359  1.4629 27.044  1.8400 4.315432       2.350687  
1 1 1 -23 11  10 o 19.981  1.1321 3.7160  0.3963  3.3431  0.4517  4.9619  0.8256  18.125  1.2461 21.837  1.8904 -3.712029      2.264107  
1 1 1 -23 11  11 o 26.772  2.1894 7.5927  1.1723  7.5927  1.1723  ?       ?       26.772  2.1894 ?       ?      ?              ?         
1 1 1 -23 11  12 o 8.8169  1.3125 1.2889  0.3019  1.7256  0.3191  -2.4486 0.9335  13.004  1.2268 4.6298  2.3207 8.374209       2.625000  
1 1 1 -23 11  13 o 23.139  1.4585 5.0072  0.4819  4.7317  0.5179  6.7859  1.3159  21.518  1.2033 24.761  2.6572 -3.242777      2.916944  
1 1 1 -23 11  14 o 21.198  1.3006 4.6162  0.5514  4.6162  0.5514  ?       ?       21.198  1.3006 ?       ?      ?              ?         
1 1 1 -23 11  16 o 9.8481  1.5070 1.0116  0.2968  1.0116  0.2968  ?       ?       9.8481  1.5070 ?       ?      ?              ?         
1 1 1 -23 11  17 o 15.028  1.8783 2.3960  0.3967  2.2703  0.4293  3.1311  1.0383  14.681  1.4620 15.375  3.4604 -0.6934843     3.756559  
1 1 1 -23 11  18 o 16.105  1.3170 2.7211  0.4242  2.7211  0.4242  ?       ?       16.105  1.3170 ?       ?      ?              ?         
1 1 1 -23 11  19 o 13.761  1.3975 1.7940  0.3180  1.5851  0.3531  2.6900  0.7314  12.253  1.4409 15.268  2.3950 -3.015062      2.795040  
1 1 1 -23 11  20 o 25.471  1.2306 7.1840  0.6060  7.4671  0.7776  6.7460  0.9672  26.436  1.4707 24.506  1.9734 1.929609       2.461100  
1 1 1 -23 11  21 f 6.0272  2.7401 0.0000  0.0000  ?       ?       -0.0184 0.7225  ?       ?      6.0272  2.7401 ?              ?         
1 1 1 -23 11  22 o 13.620  1.6909 2.9529  0.3952  3.8133  0.4725  0.9497  0.7210  18.987  1.2444 8.2535  3.1446 10.73328       3.381855  
1 1 1 -23 11  23 o 16.781  1.3229 3.0082  0.3885  2.8024  0.4469  3.6439  0.7855  16.141  1.3845 17.420  2.2546 -1.279888      2.645790  
1 1 1 -23 11  24 o 3.2718  1.1758 -0.9638 0.2928  -0.7955 0.3266  -1.6518 0.6605  2.7897  1.3948 3.7539  1.8932 -0.9642379     2.351542  
1 1 1 -23 11  25 o 17.684  2.1172 4.8087  0.7636  8.7617  1.1497  1.6886  1.0214  26.439  2.1742 8.9294  3.6335 17.50954       4.234344  
1 1 1 -23 12  1  o 9.3618  3.0787 0.0000  0.0000  ?       ?       0.9537  0.6669  ?       ?      9.3618  3.0787 ?              ?         
1 1 1 -23 12  2  o 26.356  1.3249 7.0704  0.6984  7.0704  0.6984  ?       ?       26.356  1.3249 ?       ?      ?              ?         
1 1 1 -23 12  3  o 5.5066  1.6894 0.0252  0.2549  0.0048  0.2767  0.1399  0.6564  4.2692  1.8248 6.7440  2.8436 -2.474819      3.378727  
1 1 1 -23 12  4  o 15.824  1.2984 2.6842  0.3327  2.7609  0.3773  2.4153  0.7061  16.510  1.1425 15.139  2.3320 1.370671       2.596826  
1 1 1 -23 12  5  o 15.488  1.1918 2.4326  0.3692  2.4326  0.3692  ?       ?       15.488  1.1918 ?       ?      ?              ?         
1 1 1 -23 12  6  o 23.586  1.6412 6.6849  0.6353  7.7185  0.7562  4.2042  1.1715  27.523  1.3737 19.648  2.9810 7.874945       3.282317  
1 1 1 -23 12  7  o 8.7527  1.4275 1.1919  0.3224  1.5869  0.3385  -2.6640 1.0577  12.480  1.3563 5.0255  2.5123 7.454379       2.855009  
1 1 1 -23 12  8  o 22.106  1.2088 5.2829  0.4933  5.7951  0.6116  4.3297  0.8343  23.862  1.2816 20.350  2.0499 3.511517       2.417561  
1 1 1 -23 12  9  o 18.664  1.2388 3.6366  0.3959  3.6661  0.4566  3.5474  0.7946  18.988  1.2022 18.341  2.1663 0.6473351      2.477536  
1 1 1 -23 12  10 o 22.907  1.1635 5.4851  0.4946  5.5960  0.6014  5.2534  0.8693  23.416  1.2842 22.399  1.9404 1.016735       2.326926  
1 1 1 -23 12  11 o 6.3757  2.0640 -0.4318 0.5826  -0.6872 0.7494  -0.0417 0.9262  5.4922  2.5896 7.2592  3.2146 -1.767043      4.127945  
1 1 1 -23 12  12 o 9.6580  1.5407 1.3571  0.3083  1.7246  0.3482  0.0239  0.6632  12.958  1.3436 6.3581  2.7730 6.599853       3.081300  
1 1 1 -23 12  13 o 18.456  1.5258 3.1416  0.3964  2.9465  0.4244  4.4785  1.1109  16.954  1.2515 19.958  2.7832 -3.004278      3.051666  
1 1 1 -23 12  14 o 21.181  1.2566 4.9776  0.4949  5.7028  0.6293  3.8021  0.8012  23.542  1.3365 18.821  2.1284 4.721701       2.513241  
1 1 1 -23 12  15 o 16.611  1.2061 2.5969  0.3436  2.3386  0.3878  3.5391  0.7407  15.072  1.2867 18.151  2.0403 -3.079123      2.412134  
1 1 1 -23 12  16 o 15.644  1.2801 2.5415  0.4005  2.5415  0.4005  ?       ?       15.644  1.2801 ?       ?      ?              ?         
1 1 1 -23 12  17 o 14.704  1.9691 3.1677  0.4879  3.7725  0.5733  1.5781  0.9294  18.854  1.5203 10.554  3.6328 8.300416       3.938134  
1 1 1 -23 12  18 o 11.139  1.5855 1.3299  0.3532  1.3299  0.3532  ?       ?       11.139  1.5855 ?       ?      ?              ?         
1 1 1 -23 12  19 o 15.282  1.2814 2.4466  0.3917  2.4466  0.3917  ?       ?       15.282  1.2814 ?       ?      ?              ?         
1 1 1 -23 12  20 o 6.8258  2.1962 0.1379  0.6453  0.1707  0.8140  0.0823  1.0585  6.6282  2.9692 7.0234  3.2369 -0.3951464     4.392433  
1 1 1 -23 12  21 o 8.6817  1.3684 1.1492  0.3397  1.7493  0.3836  -1.0316 0.7313  12.719  1.5082 4.6448  2.2837 8.073739       2.736820  
1 1 1 -23 12  22 o 17.790  1.3625 3.3893  0.4848  3.3893  0.4848  ?       ?       17.790  1.3625 ?       ?      ?              ?         
1 1 1 -23 12  23 o 11.221  1.4946 2.0807  0.3817  3.0136  0.4629  0.0980  0.6749  16.626  1.3921 5.8161  2.6452 10.80983       2.989158  
1 1 1 -23 12  24 o 20.087  1.6317 4.8974  0.5828  4.7891  0.6881  5.1723  1.0964  20.631  1.6677 19.544  2.8050 1.086922       3.263325  
1 1 1 -23 12  25 o 11.979  2.0272 2.5418  0.5187  2.8899  0.5937  1.4199  1.0658  15.590  1.9042 8.3681  3.5794 7.221509       4.054355  
1 1 1 -23 13  1  o 24.152  1.1414 6.1298  0.5318  7.9741  0.7546  4.3098  0.7496  27.943  1.3502 20.361  1.8407 7.581366       2.282841  
1 1 1 -23 13  2  o 21.168  1.1875 4.5515  0.5028  4.5515  0.5028  ?       ?       21.168  1.1875 ?       ?      ?              ?         
1 1 1 -23 13  3  o 15.872  1.2191 2.0873  0.3141  1.7815  0.3446  3.5874  0.7633  13.226  1.3028 18.518  2.0610 -5.291939      2.438194  
1 1 1 -23 13  4  o 26.426  1.1644 7.3469  0.6005  8.3437  0.8066  6.1079  0.8993  28.581  1.4111 24.270  1.8527 4.310682       2.328892  
1 1 1 -23 13  5  o 27.875  1.1864 8.1349  0.6496  9.0531  0.8769  7.0181  0.9671  29.740  1.4743 26.009  1.8592 3.731066       2.372858  
1 1 1 -23 13  6  o 13.026  2.0336 2.3452  0.4033  2.5624  0.4364  1.0754  1.0553  15.841  1.3774 10.211  3.8268 5.629830       4.067138  
1 1 1 -23 13  7  o 8.1162  1.8172 0.2790  0.2653  0.0867  0.2847  1.5449  0.7306  4.6416  1.9085 11.591  3.0931 -6.949233      3.634479  
1 1 1 -23 13  8  o 16.120  1.5594 3.1719  0.3865  3.5594  0.4498  2.0780  0.7557  18.702  1.2025 13.538  2.8776 5.164682       3.118742  
1 1 1 -23 13  9  o 19.820  1.2706 4.0103  0.5037  4.0103  0.5037  ?       ?       19.820  1.2706 ?       ?      ?              ?         
1 1 1 -23 13  10 o 17.119  2.1116 3.3994  0.6833  3.7225  0.8947  2.9472  1.0585  18.558  2.4106 15.681  3.4675 2.877157       4.223140  
1 1 1 -23 13  11 o 21.143  1.1410 4.2976  0.4357  3.8798  0.5061  5.4936  0.8563  19.449  1.3011 22.837  1.8747 -3.388302      2.281996  
1 1 1 -23 13  12 o 29.338  1.1462 8.8918  0.6519  8.6535  0.8221  9.2956  1.0700  28.952  1.4198 29.725  1.7998 -0.7732563     2.292403  
1 1 1 -23 13  13 o 34.686  1.6437 13.564  1.0622  14.791  1.3306  11.408  1.7636  37.516  1.7733 31.857  2.7680 5.658537       3.287354  
1 1 1 -23 13  14 o 16.497  1.3055 2.6970  0.3660  2.5384  0.4145  3.2577  0.7793  15.695  1.3204 17.300  2.2525 -1.604135      2.610966  
1 1 1 -23 13  15 o 10.418  1.7269 1.2260  0.2924  1.2142  0.3229  1.2798  0.6894  10.751  1.5018 10.085  3.1102 0.6663103      3.453849  
1 1 1 -23 13  16 o 19.160  1.5654 3.0283  0.4368  2.5938  0.4663  6.1404  1.2481  15.663  1.4886 22.657  2.7543 -6.994230      3.130864  
1 1 1 -23 13  17 o 22.521  1.3385 5.7441  0.5631  7.9912  0.8028  3.5678  0.7901  27.414  1.4643 17.627  2.2411 9.787470       2.677082  
1 1 1 -23 13  18 o 17.842  1.3646 3.3448  0.4870  3.3448  0.4870  ?       ?       17.842  1.3646 ?       ?      ?              ?         
1 1 1 -23 13  19 o 8.9830  2.4163 1.0938  0.6958  1.8161  0.8947  -0.0116 1.1069  10.954  3.5660 7.0120  3.2614 3.941864       4.832565  
1 1 1 -23 13  20 f 5.3488  2.0635 0.2666  0.3133  0.2666  0.3133  ?       ?       5.3488  2.0635 ?       ?      ?              ?         
1 1 1 -23 13  22 o 10.833  3.1097 0.0000  0.0000  ?       ?       1.7120  0.7092  ?       ?      10.833  3.1097 ?              ?         
1 1 1 -23 13  23 o 11.133  1.4086 1.9412  0.4864  3.4837  0.5803  -1.6991 0.8915  17.686  1.6407 4.5805  2.2902 13.10518       2.817260  
1 1 1 -23 13  24 o 13.600  1.5957 3.1024  0.5929  5.4950  0.7627  -0.5496 0.9423  21.730  1.7550 5.4696  2.6655 16.26033       3.191364  
1 1 1 -23 14  1  o 31.642  1.1749 10.414  0.7367  10.785  0.9895  9.9515  1.1035  32.360  1.5289 30.923  1.7843 1.437534       2.349771  
1 1 1 -23 14  2  o 20.924  1.2587 4.4644  0.5267  4.4644  0.5267  ?       ?       20.924  1.2587 ?       ?      ?              ?         
1 1 1 -23 14  4  o 26.231  1.3228 7.0269  0.6940  7.0269  0.6940  ?       ?       26.231  1.3228 ?       ?      ?              ?         
1 1 1 -23 14  5  o 24.140  1.7038 6.5809  0.7696  8.1163  1.0214  4.5640  1.1706  27.923  1.8290 20.358  2.8752 7.565136       3.407626  
1 1 1 -23 14  6  o 19.312  1.2030 3.7971  0.4647  3.7971  0.4647  ?       ?       19.312  1.2030 ?       ?      ?              ?         
1 1 1 -23 14  8  o 8.2851  1.6937 0.8602  0.2979  1.0214  0.3296  0.1399  0.6966  9.7712  1.7497 6.7990  2.9005 2.972184       3.387383  
1 1 1 -23 14  9  f 30.345  1.9171 10.006  1.1493  12.433  1.7499  8.1647  1.5240  33.639  2.6010 27.051  2.8169 6.587845       3.834131  
1 1 1 -23 14  10 o 8.2876  3.2905 0.6107  0.8124  0.6107  0.8124  ?       ?       8.2876  3.2905 ?       ?      ?              ?         
1 1 1 -23 14  11 o 22.291  1.9132 0.0000  0.0000  ?       ?       5.2625  0.8529  ?       ?      22.291  1.9132 ?              ?         
1 1 1 -23 14  12 o 38.699  1.3687 15.692  1.0527  18.165  1.5890  13.758  1.4053  41.402  1.9190 35.996  1.9521 5.406227       2.737346  
1 1 1 -23 14  13 o 10.955  2.1567 1.1769  0.3109  1.1327  0.3230  1.7330  1.1456  10.426  1.5491 11.484  4.0255 -1.057998      4.313313  
1 1 1 -23 14  14 o 20.317  2.1660 0.0000  0.0000  ?       ?       4.5570  0.8801  ?       ?      20.317  2.1660 ?              ?         
1 1 1 -23 14  15 o 9.2009  2.0009 1.0147  0.3351  1.0198  0.3610  0.9835  0.9004  9.4974  1.9671 8.9045  3.4850 0.5928802      4.001805  
1 1 1 -23 14  16 o 27.766  1.5314 8.2420  0.8504  8.2420  0.8504  ?       ?       27.766  1.5314 ?       ?      ?              ?         
1 1 1 -23 14  17 o 21.269  1.2782 5.0856  0.5099  5.5455  0.6426  4.3039  0.8378  22.955  1.3996 19.582  2.1391 3.372957       2.556347  
1 1 1 -23 14  18 o 4.6867  1.5580 -0.1108 0.2769  -0.0189 0.2952  -0.7832 0.7985  4.1560  1.8309 5.2175  2.5213 -1.061520      3.115931  
1 1 1 -23 14  19 o 14.425  1.3114 2.2009  0.3783  2.2009  0.3783  ?       ?       14.425  1.3114 ?       ?      ?              ?         
1 1 1 -23 14  20 o 17.453  1.7490 3.9869  0.5232  7.3173  0.7708  1.1418  0.7124  26.012  1.4817 8.8940  3.1688 17.11783       3.498057  
1 1 1 -23 14  21 o 17.059  1.3198 2.9740  0.3805  2.7013  0.4285  3.9905  0.8275  15.884  1.3489 18.235  2.2689 -2.351554      2.639571  
1 1 1 -23 14  22 o 24.001  1.4162 6.3117  0.6798  6.3117  0.6798  ?       ?       24.001  1.4162 ?       ?      ?              ?         
1 1 1 -23 14  23 o 8.9051  1.5542 1.3256  0.4154  1.8903  0.4629  -1.0061 0.9407  12.710  1.8212 5.1006  2.5189 7.609005       3.108323  
1 1 1 -23 14  24 o 7.8533  1.7870 0.9994  0.3664  1.1771  0.3976  -0.0008 0.9431  9.6426  2.1191 6.0641  2.8781 3.578497       3.574056  
1 1 1 -23 15  1  o 22.344  1.2316 5.1006  0.5504  5.1006  0.5504  ?       ?       22.344  1.2316 ?       ?      ?              ?         
1 1 1 -23 15  3  o 16.188  1.7753 3.8054  0.4775  5.5696  0.6037  0.8580  0.7803  23.336  1.2935 9.0404  3.3067 14.29510       3.550684  
1 1 1 -23 15  4  o 14.225  2.0664 2.7405  0.4354  2.9730  0.4772  1.5861  1.0633  17.016  1.4022 11.435  3.8876 5.581448       4.132739  
1 1 1 -23 15  5  o 26.557  1.1347 7.2513  0.5772  7.1229  0.7176  7.4867  0.9718  26.354  1.3614 26.760  1.8157 -0.4059010     2.269395  
1 1 1 -23 15  6  f 25.901  1.2033 7.1115  0.6049  8.9522  0.8522  5.2417  0.8589  29.486  1.4450 22.315  1.9244 7.170691       2.406580  
1 1 1 -23 15  7  o 12.691  1.3541 1.6544  0.3437  1.6544  0.3437  ?       ?       12.691  1.3541 ?       ?      ?              ?         
1 1 1 -23 15  8  o 10.148  2.2486 0.2889  0.6571  -1.0787 0.8149  2.8310  1.1109  5.2545  2.5405 15.042  3.7109 -9.787285      4.497242  
1 1 1 -23 15  9  o 21.262  1.1566 4.4616  0.4366  4.1834  0.5050  5.2849  0.8689  20.202  1.2500 22.321  1.9463 -2.119484      2.313150  
1 1 1 -23 15  11 o 13.636  2.9632 0.0000  0.0000  ?       ?       2.1861  0.7855  ?       ?      13.636  2.9632 ?              ?         
1 1 1 -23 15  12 o 24.740  1.1744 6.4249  0.5532  6.4178  0.6862  6.4380  0.9351  24.906  1.3775 24.575  1.9025 0.3311443      2.348895  
1 1 1 -23 15  13 o 11.351  1.5361 2.4041  0.3982  2.9970  0.4265  -1.6257 1.1118  17.008  1.2537 5.6942  2.8048 11.31400       3.072286  
1 1 1 -23 15  14 o 12.273  1.7767 2.5615  0.4554  3.2054  0.5095  0.0024  1.0157  17.430  1.4615 7.1168  3.2390 10.31318       3.553487  
1 1 1 -23 15  15 o 25.833  1.4728 7.0995  0.7610  7.0995  0.7610  ?       ?       25.833  1.4728 ?       ?      ?              ?         
1 1 1 -23 15  16 o 27.816  1.2510 8.4006  0.6870  10.030  0.9862  6.8642  0.9577  30.628  1.6100 25.004  1.9151 5.623745       2.501918  
1 1 1 -23 15  18 o 13.071  2.5692 2.6952  0.7243  3.0698  0.9326  2.1259  1.1497  15.011  3.2012 11.131  4.0194 3.879414       5.138397  
1 1 1 -23 15  19 o 27.214  1.2481 8.2822  0.6751  8.9809  0.9390  7.5344  0.9714  28.595  1.6419 25.833  1.8801 2.761419       2.496135  
1 1 1 -23 15  21 o 14.606  1.7974 3.3794  0.4544  4.3860  0.5583  1.4045  0.7820  20.051  1.3923 9.1619  3.3143 10.88892       3.594896  
1 1 1 -23 15  22 o 16.780  2.0922 4.6562  0.6706  6.5737  0.8641  1.7523  1.0633  23.980  1.8017 9.5800  3.7768 14.39958       4.184494  
1 1 1 -23 15  23 o 6.3971  2.0269 0.2636  0.3858  0.1260  0.4173  1.0738  1.0125  5.0120  2.1925 7.7822  3.4098 -2.770213      4.053896  
1 1 1 -23 16  1  o 15.690  1.7257 3.3385  0.4134  4.0385  0.4896  1.5996  0.7717  19.859  1.2327 11.521  3.2237 8.337770       3.451331  
1 1 1 -23 16  2  o 10.248  1.5366 1.0887  0.3149  1.0887  0.3149  ?       ?       10.248  1.5366 ?       ?      ?              ?         
1 1 1 -23 16  3  o 29.465  1.6968 9.6229  0.9728  10.512  1.2836  8.4228  1.4909  31.427  2.0422 27.504  2.7104 3.922647       3.393648  
1 1 1 -23 16  4  o 13.875  3.0539 0.0000  0.0000  ?       ?       2.2650  0.8245  ?       ?      13.875  3.0539 ?              ?         
1 1 1 -23 16  5  o 23.992  1.3800 5.9275  0.6621  5.9275  0.6621  ?       ?       23.992  1.3800 ?       ?      ?              ?         
1 1 1 -23 16  6  o 6.4144  2.9226 0.0000  0.0000  ?       ?       -0.2844 0.8322  ?       ?      6.4144  2.9226 ?              ?         
1 1 1 -23 16  7  o 16.571  2.4341 3.4100  0.7877  4.0452  1.0601  2.6269  1.1771  18.953  2.7967 14.190  3.9848 4.763482       4.868295  
1 1 1 -23 16  8  o 13.063  1.3096 2.7646  0.4698  4.7791  0.5583  -2.1242 0.8697  21.571  1.2941 4.5547  2.2771 17.01603       2.619117  
1 1 1 -23 16  9  o 21.845  2.0288 0.0000  0.0000  ?       ?       5.0913  0.8864  ?       ?      21.845  2.0288 ?              ?         
1 1 1 -23 16  10 o 15.768  1.4367 2.5745  0.4531  2.5745  0.4531  ?       ?       15.768  1.4367 ?       ?      ?              ?         
1 1 1 -23 16  11 o 4.5633  1.9173 0.0661  0.2967  0.0661  0.2967  ?       ?       4.5633  1.9173 ?       ?      ?              ?         
1 1 1 -23 16  12 o 6.5984  1.5218 0.4716  0.3115  0.8370  0.3411  -1.3668 0.7650  8.5808  2.0188 4.6160  2.2776 3.964798       3.043520  
1 1 1 -23 16  13 o 14.727  2.0062 3.6471  0.5552  4.5559  0.6389  0.8431  1.1222  20.709  1.5425 8.7444  3.7041 11.96461       4.012462  
1 1 1 -23 16  14 o 17.830  1.6518 4.0918  0.4895  5.1981  0.6260  2.3520  0.7851  22.155  1.4128 13.504  2.9863 8.651024       3.303617  
1 1 1 -23 16  15 o 18.296  1.3400 3.5171  0.4189  3.3777  0.4785  3.9744  0.8667  17.958  1.3322 18.635  2.3254 -0.6773663     2.679963  
1 1 1 -23 16  16 o 4.0433  2.0379 0.0000  0.0000  ?       ?       -1.9474 0.7549  ?       ?      4.0433  2.0379 ?              ?         
1 1 1 -23 16  17 o 10.139  2.5985 1.6601  0.7422  2.1501  0.9496  0.8907  1.1900  11.831  3.6506 8.4470  3.6989 3.383659       5.196950  
1 1 1 -23 16  18 o 19.237  1.5830 4.7429  0.5118  5.7901  0.6488  3.0178  0.8328  23.259  1.3949 15.215  2.8422 8.043282       3.166046  
1 1 1 -23 16  19 f 7.7771  1.7096 0.8525  0.3049  0.9833  0.3323  0.1547  0.7673  9.2030  1.8702 6.3513  2.8623 2.851703       3.419158  
1 1 1 -23 16  20 o 6.6712  1.8177 0.5344  0.2976  0.5681  0.3199  0.3178  0.8101  6.7805  2.1244 6.5620  2.9501 0.2185068      3.635383  
1 1 1 -23 16  21 o 14.489  2.0951 3.3365  0.5089  3.6902  0.5781  2.1178  1.0730  18.289  1.5804 10.690  3.8808 7.598506       4.190265  
1 1 1 -23 16  22 o 8.4055  2.0369 1.0562  0.3612  1.0553  0.3810  1.0641  1.1376  9.1188  2.1261 7.6921  3.4749 1.426651       4.073712  
1 1 1 -23 17  1  o 25.288  1.1781 6.1648  0.5418  5.5131  0.6315  7.9804  1.0541  23.134  1.3650 27.442  1.9207 -4.308447      2.356276  
1 1 1 -23 17  2  o 11.082  2.0603 1.2762  0.3380  1.2344  0.3590  1.6023  1.0028  10.873  1.6510 11.292  3.7753 -0.4188356     4.120542  
1 1 1 -23 17  3  o 4.1643  1.4707 -0.6416 0.2863  -0.6207 0.3098  -0.7641 0.7491  2.9930  1.4742 5.3356  2.5453 -2.342615      2.941404  
1 1 1 -23 17  5  o 35.073  1.2894 12.967  0.9013  14.343  1.2881  11.647  1.2616  36.975  1.7418 33.170  1.9017 3.805008       2.578835  
1 1 1 -23 17  6  o 6.5891  2.1445 -0.3646 0.6452  -0.2654 0.8366  -0.5100 1.0133  6.4535  2.9378 6.7247  3.1250 -0.2712011     4.289069  
1 1 1 -23 17  7  o 16.829  1.2746 2.3082  0.3411  1.9417  0.3715  4.2770  0.8612  13.729  1.3531 19.930  2.1605 -6.200562      2.549223  
1 1 1 -23 17  8  o 5.2716  2.0394 0.2150  0.3065  0.2150  0.3065  ?       ?       5.2716  2.0394 ?       ?      ?              ?         
1 1 1 -23 17  10 o 15.910  1.7857 3.3347  0.4776  4.2671  0.6023  1.7554  0.7839  20.146  1.4949 11.673  3.2434 8.473005       3.571363  
1 1 1 -23 17  11 o 9.2416  1.4826 1.3512  0.3139  1.7259  0.3454  -0.4268 0.7524  12.845  1.3445 5.6381  2.6429 7.206898       2.965276  
1 1 1 -23 17  12 o 5.0899  1.7488 -0.3067 0.3229  -0.2921 0.3409  -0.4335 1.0061  3.7605  1.7657 6.4193  3.0191 -2.658802      3.497513  
1 1 1 -23 17  13 o 12.081  1.4530 2.4896  0.4119  3.6690  0.4843  -0.5953 0.7832  18.708  1.2944 5.4536  2.6018 13.25411       2.906032  
1 1 1 -23 17  15 o 6.2347  1.8418 0.0532  0.3004  -0.1211 0.3289  0.9290  0.7372  4.0674  1.8491 8.4020  3.1860 -4.334587      3.683681  
1 1 1 -23 17  16 o 4.9989  1.7642 -1.9055 0.7253  -1.2933 0.8963  -3.0666 1.2344  5.0416  2.4829 4.9562  2.5069 0.8539677E-01  3.528345  
1 1 1 -23 17  17 o 20.002  1.2586 4.2269  0.4610  3.8942  0.5438  5.0767  0.8691  19.044  1.4277 20.960  2.0733 -1.916193      2.517259  
1 1 1 -23 17  18 o 10.812  1.8628 1.2834  0.3015  1.1867  0.3241  1.9064  0.8225  10.424  1.5545 11.201  3.3858 -0.7774134     3.725571  
1 1 1 -23 17  19 o 9.9473  1.6419 1.1047  0.3267  1.1047  0.3267  ?       ?       9.9473  1.6419 ?       ?      ?              ?         
1 1 1 -23 17  20 o 22.161  1.8972 6.2393  0.7049  6.1776  0.8140  6.4244  1.4095  23.431  1.7371 20.890  3.3735 2.540951       3.794427  
1 1 1 -23 17  21 o 4.5252  1.5371 -0.2626 0.3571  -0.0004 0.3777  -2.4784 1.0980  4.4819  2.0146 4.5686  2.3220 -0.8674717E-01 3.074171  
1 1 1 -23 17  22 o 7.7288  2.1988 0.5396  0.3397  0.3564  0.3582  2.1711  1.0690  5.6051  2.1973 9.8525  3.8093 -4.247355      4.397584  
1 1 1 -23 18  1  o 17.232  1.4205 3.0747  0.4896  3.0747  0.4896  ?       ?       17.232  1.4205 ?       ?      ?              ?         
1 1 1 -23 18  3  o 4.9048  2.3780 0.0000  0.0000  ?       ?       -1.0258 0.7295  ?       ?      4.9048  2.3780 ?              ?         
1 1 1 -23 18  5  o 22.925  1.8632 5.9337  0.8342  6.0606  1.0827  5.7483  1.3086  23.529  2.3008 22.321  2.9313 1.208084       3.726454  
1 1 1 -23 18  6  o 6.4965  2.0950 0.4546  0.3092  0.4546  0.3092  ?       ?       6.4965  2.0950 ?       ?      ?              ?         
1 1 1 -23 18  7  o 10.771  1.5988 1.2222  0.3444  1.2222  0.3444  ?       ?       10.771  1.5988 ?       ?      ?              ?         
1 1 1 -23 18  8  o 8.6446  1.9642 0.8425  0.3320  0.8425  0.3320  ?       ?       8.6446  1.9642 ?       ?      ?              ?         
1 1 1 -23 18  9  o 9.8443  1.5851 1.0310  0.3121  1.0310  0.3121  ?       ?       9.8443  1.5851 ?       ?      ?              ?         
1 1 1 -23 18  10 o 19.062  1.5505 3.8669  0.5911  3.8669  0.5911  ?       ?       19.062  1.5505 ?       ?      ?              ?         
1 1 1 -23 18  11 o 9.8135  1.5839 1.5964  0.3965  2.0831  0.4308  -1.1005 1.0141  13.951  1.5441 5.6764  2.7660 8.274202       3.167827  
1 1 1 -23 18  12 o 11.553  1.4905 1.4152  0.3444  1.4152  0.3444  ?       ?       11.553  1.4905 ?       ?      ?              ?         
1 1 1 -23 18  13 o 8.2568  3.2290 0.0000  0.0000  ?       ?       0.8283  0.7727  ?       ?      8.2568  3.2290 ?              ?         
1 1 1 -23 18  14 o 12.473  1.8136 2.2740  0.3805  2.5703  0.4332  1.2748  0.7955  15.541  1.3939 9.4060  3.3487 6.134729       3.627230  
1 1 1 -23 18  15 o 10.266  2.6395 1.7332  0.7457  2.0952  0.9480  1.1456  1.2078  11.646  3.6584 8.8855  3.8058 2.760120       5.279022  
1 1 1 -23 18  16 o 20.008  1.6080 5.0102  0.5540  6.8913  0.7587  2.8622  0.8108  25.228  1.5037 14.788  2.8427 10.43996       3.215919  
1 1 1 -23 18  17 o 7.7346  2.1443 0.7284  0.3430  0.7284  0.3430  ?       ?       7.7346  2.1443 ?       ?      ?              ?         
1 1 1 -23 18  18 o 7.0160  1.9438 0.5284  0.3130  0.4673  0.3394  0.8755  0.8088  6.2472  2.1911 7.7849  3.2114 -1.537672      3.887650  
1 1 1 -23 18  19 o 18.450  2.2382 4.6170  0.5894  4.5616  0.6510  4.8689  1.3877  20.299  1.6035 16.600  4.1794 3.698505       4.476446  
1 1 1 -23 18  20 o 7.5839  1.6034 0.9281  0.3994  1.3635  0.4228  -2.6713 1.2158  10.415  2.1035 4.7525  2.4204 5.662825       3.206702  
1 1 1 -23 18  21 o 10.092  1.9988 1.7573  0.4417  1.8564  0.4772  1.1642  1.1674  12.442  1.9178 7.7420  3.5076 4.699605       3.997650  
1 1 1 -23 19  1  o 12.275  1.3484 1.5720  0.3310  1.5720  0.3310  ?       ?       12.275  1.3484 ?       ?      ?              ?         
1 1 1 -23 19  2  f 17.199  1.3546 2.8092  0.3637  2.5871  0.3983  3.9240  0.8922  15.795  1.2608 18.604  2.3979 -2.808788      2.709134  
1 1 1 -23 19  3  o 6.2150  1.9929 -0.2957 0.5612  -0.9028 0.7920  0.3166  0.7954  5.2145  2.5183 7.2155  3.0895 -2.001015      3.985840  
1 1 1 -23 19  4  o 22.862  1.6573 6.0381  0.6005  6.1602  0.6784  5.5967  1.2900  24.262  1.3981 21.463  3.0053 2.799082       3.314615  
1 1 1 -23 19  5  o 20.780  1.2816 4.9416  0.4928  5.7995  0.6327  3.6183  0.7858  23.565  1.3425 17.995  2.1835 5.570095       2.563146  
1 1 1 -23 19  6  o 15.452  1.3284 1.9317  0.3251  1.5729  0.3531  3.9298  0.8332  12.223  1.4444 18.682  2.2299 -6.459046      2.656837  
1 1 1 -23 19  7  o 9.9208  1.7862 1.1706  0.3054  1.1812  0.3375  1.1224  0.7170  10.524  1.6037 9.3177  3.1923 1.206067       3.572477  
1 1 1 -23 19  9  o 8.7057  3.3471 0.0000  0.0000  ?       ?       0.9926  0.8229  ?       ?      8.7057  3.3471 ?              ?         
1 1 1 -23 19  10 o 19.674  1.6522 4.3817  0.5535  4.3228  0.6374  4.5624  1.1158  20.105  1.5853 19.242  2.8993 0.8630562      3.304440  
1 1 1 -23 19  12 o 13.107  1.9451 2.6613  0.4190  2.9690  0.4649  1.3296  0.9673  16.731  1.3894 9.4823  3.6337 7.248828       3.890283  
1 1 1 -23 19  13 o 6.4166  2.8889 0.0000  0.0000  ?       ?       0.1036  0.7797  ?       ?      6.4166  2.8889 ?              ?         
1 1 1 -23 19  14 o 14.551  2.2641 3.0271  0.4545  3.0644  0.4847  2.7560  1.3062  16.918  1.4326 12.183  4.2956 4.734705       4.528217  
1 1 1 -23 19  15 o 17.674  1.4643 3.3734  0.5176  3.3734  0.5176  ?       ?       17.674  1.4643 ?       ?      ?              ?         
1 1 1 -23 19  17 o 4.7934  2.3544 0.0000  0.0000  ?       ?       -0.9041 0.7739  ?       ?      4.7934  2.3544 ?              ?         
1 1 1 -23 19  18 o 10.198  1.5491 1.8176  0.4679  2.5857  0.5154  -1.7830 1.1158  15.204  1.6948 5.1923  2.5935 10.01194       3.098165  
1 1 1 -23 19  19 o 5.9604  1.9699 0.0612  0.3608  -0.0566 0.3827  1.0004  1.0811  4.3624  1.9862 7.5585  3.4025 -3.196187      3.939767  
1 1 1 -23 19  20 f 9.9589  2.1517 1.4354  0.3838  1.3498  0.4107  2.0258  1.0787  10.411  2.0456 9.5072  3.7862 0.9034014      4.303437  
1 1 1 -23 20  1  o 14.505  1.6781 3.2306  0.4508  4.8245  0.5700  0.5684  0.7367  21.454  1.3285 7.5547  3.0820 13.89957       3.356115  
1 1 1 -23 20  2  o 7.0062  2.2466 -0.1052 0.6716  -0.5720 0.8625  0.6141  1.0706  5.8098  2.7549 8.2027  3.5496 -2.392925      4.493240  
1 1 1 -23 20  3  o 24.668  1.2529 6.7914  0.5915  7.5261  0.7666  5.7106  0.9299  26.698  1.4358 22.638  2.0537 4.060034       2.505831  
1 1 1 -23 20  4  o 33.944  1.3335 12.341  0.8931  15.471  1.3846  10.111  1.1687  37.611  1.8407 30.277  1.9300 7.334213       2.667021  
1 1 1 -23 20  6  o 5.5314  2.1216 0.2819  0.3300  0.2819  0.3300  ?       ?       5.5314  2.1216 ?       ?      ?              ?         
1 1 1 -23 20  7  o 16.432  1.4490 2.8577  0.3797  2.7475  0.4228  3.3165  0.8630  16.184  1.3063 16.679  2.5870 -0.4954224     2.898092  
1 1 1 -23 20  8  o 10.884  1.9115 1.0774  0.3065  0.9157  0.3282  2.1820  0.8578  9.0132  1.8819 12.755  3.3277 -3.742176      3.822996  
1 1 1 -23 20  9  o 13.959  2.1071 2.1607  0.4157  2.0387  0.4469  2.9456  1.1335  13.787  1.6206 14.130  3.8900 -0.3430758     4.214132  
1 1 1 -23 20  10 o 22.392  1.3040 5.5757  0.5368  5.6476  0.6495  5.4209  0.9535  23.067  1.4079 21.717  2.1953 1.349358       2.607950  
1 1 1 -23 20  11 o 9.4703  3.3774 0.0000  0.0000  ?       ?       1.3066  0.8095  ?       ?      9.4703  3.3774 ?              ?         
1 1 1 -23 20  12 o 21.001  2.7353 5.5200  1.1489  5.5200  1.1489  ?       ?       21.001  2.7353 ?       ?      ?              ?         
1 1 1 -23 20  13 o 6.1633  1.4743 0.4077  0.3024  0.7694  0.3248  -1.9562 0.8302  8.0548  2.0182 4.2718  2.1497 3.782975       2.948615  
1 1 1 -23 20  14 o 12.779  1.5571 1.7830  0.3980  1.7830  0.3980  ?       ?       12.779  1.5571 ?       ?      ?              ?         
1 1 1 -23 20  15 o 4.2054  1.9091 -0.0926 0.3480  -0.0926 0.3480  ?       ?       4.2054  1.9091 ?       ?      ?              ?         
1 1 1 -23 20  16 o 24.131  1.3111 6.5809  0.5846  6.2529  0.7002  7.3358  1.0621  23.802  1.4709 24.461  2.1709 -0.6597271     2.622273  
1 1 1 -23 20  17 o 12.680  1.8182 2.8555  0.5120  3.6870  0.5944  0.4616  1.0085  18.203  1.6326 7.1567  3.2492 11.04597       3.636312  
1 1 1 -23 20  18 o 11.033  2.4425 1.2321  0.3887  0.9552  0.4073  4.0662  1.3030  8.4538  2.3336 13.612  4.2916 -5.158604      4.885008  
1 1 1 -23 20  19 o 11.856  2.3278 1.4892  0.4085  1.1464  0.4342  4.1307  1.2053  9.2523  2.3430 14.460  4.0231 -5.207899      4.655637  
1 1 1 -23 21  1  o 13.704  1.8413 0.6460  0.3009  0.3576  0.3092  5.7992  1.3070  5.8671  2.0877 21.541  3.0337 -15.67435      3.682636  
1 1 1 -23 21  2  o 28.067  1.4962 8.3588  0.8399  8.3588  0.8399  ?       ?       28.067  1.4962 ?       ?      ?              ?         
1 1 1 -23 21  3  o 17.177  1.2860 3.0830  0.4418  3.0830  0.4418  ?       ?       17.177  1.2860 ?       ?      ?              ?         
1 1 1 -23 21  4  o 12.613  1.4595 1.6817  0.3682  1.6817  0.3682  ?       ?       12.613  1.4595 ?       ?      ?              ?         
1 1 1 -23 21  5  f 22.987  1.2615 5.8848  0.5472  6.3035  0.6891  5.1698  0.9005  24.465  1.4083 21.509  2.0933 2.955868       2.522976  
1 1 1 -23 21  6  o 10.015  1.9453 0.9153  0.3034  0.7546  0.3264  1.9363  0.8227  8.0907  2.0210 11.938  3.3245 -3.847707      3.890559  
1 1 1 -23 21  7  o 6.4597  2.0206 0.1099  0.3237  0.0322  0.3419  0.7819  1.0053  4.6214  2.0030 8.2980  3.5099 -3.676566      4.041217  
1 1 1 -23 21  8  o 15.740  1.3602 2.6253  0.4282  2.6253  0.4282  ?       ?       15.740  1.3602 ?       ?      ?              ?         
1 1 1 -23 21  9  o 9.8565  1.5539 1.5856  0.3732  2.0898  0.4180  -0.3992 0.8293  13.941  1.4991 5.7722  2.7224 8.168463       3.107836  
1 1 1 -23 21  10 o 8.4258  1.5771 1.0586  0.3425  1.3838  0.3758  -0.5358 0.8322  11.248  1.6705 5.6037  2.6755 5.644092       3.154162  
1 1 1 -23 21  11 o 7.7377  3.3015 0.6879  0.9028  0.6879  0.9028  ?       ?       7.7377  3.3015 ?       ?      ?              ?         
1 1 1 -23 21  12 o 10.994  2.0452 1.6617  0.3681  1.6734  0.3929  1.5773  1.0537  12.365  1.5886 9.6239  3.7693 2.740939       4.090395  
1 1 1 -23 21  13 o 12.275  1.8350 2.3167  0.4131  2.7167  0.4789  1.1540  0.8165  15.801  1.5154 8.7488  3.3425 7.052464       3.669971  
1 1 1 -23 21  14 o 6.9412  1.7844 0.6387  0.3302  0.7735  0.3592  -0.0944 0.8377  7.8730  2.1983 6.0095  2.8114 1.863514       3.568810  
1 1 1 -23 21  15 o 18.411  1.5835 3.7774  0.5831  3.7774  0.5831  ?       ?       18.411  1.5835 ?       ?      ?              ?         
1 1 1 -23 21  16 o 10.511  1.9747 1.7875  0.4105  1.8871  0.4437  1.1957  1.0819  12.853  1.7262 8.1698  3.5522 4.682801       3.949476  
1 1 1 -23 21  17 o 10.582  2.3149 1.5125  0.4059  1.3610  0.4301  2.7487  1.2287  10.395  2.1420 10.769  4.1045 -0.3742208     4.629809  
1 1 1 -23 22  1  o 10.625  1.5474 1.2143  0.3288  1.2143  0.3288  ?       ?       10.625  1.5474 ?       ?      ?              ?         
1 1 1 -23 22  3  o 9.5348  3.3309 0.0000  0.0000  ?       ?       1.2911  0.7838  ?       ?      9.5348  3.3309 ?              ?         
1 1 1 -23 22  4  o 7.7665  3.1572 0.0000  0.0000  ?       ?       0.7055  0.7704  ?       ?      7.7665  3.1572 ?              ?         
1 1 1 -23 22  5  o 12.914  1.9590 1.2371  0.3333  0.9649  0.3500  3.8847  1.0916  9.1123  1.9760 16.716  3.3833 -7.603682      3.918038  
1 1 1 -23 22  6  o 18.023  1.7790 4.1932  0.5504  4.8657  0.6893  3.0099  0.9143  21.136  1.6306 14.909  3.1623 6.227383       3.557979  
1 1 1 -23 22  7  o 7.0240  3.0614 0.0000  0.0000  ?       ?       0.3789  0.8073  ?       ?      7.0240  3.0614 ?              ?         
1 1 1 -23 22  8  o 4.7177  1.6289 -0.7465 0.3090  -0.9434 0.3375  0.2741  0.7684  2.7304  1.3739 6.7049  2.9538 -3.974561      3.257735  
1 1 1 -23 22  9  o 9.2362  3.6279 1.3457  0.9778  1.3457  0.9778  ?       ?       9.2362  3.6279 ?       ?      ?              ?         
1 1 1 -23 22  10 o 14.807  2.2304 1.9735  0.3736  1.7578  0.3875  4.8383  1.4119  12.716  1.5234 16.897  4.1926 -4.180479      4.460786  
1 1 1 -23 22  12 o 7.8879  2.1732 0.7672  0.3536  0.7672  0.3536  ?       ?       7.8879  2.1732 ?       ?      ?              ?         
1 1 1 -23 22  13 o 21.747  2.3410 0.0000  0.0000  ?       ?       5.9755  1.0182  ?       ?      21.747  2.3410 ?              ?         
1 1 1 -23 22  14 o 10.131  1.8227 1.7215  0.3978  1.9371  0.4260  0.2529  1.1118  13.228  1.6102 7.0340  3.2705 6.193610       3.645368  
1 1 1 -23 22  15 o 14.674  1.8567 4.0914  0.6552  5.8887  0.8046  0.5547  1.1287  22.408  1.7953 6.9406  3.2505 15.46776       3.713370  
1 1 1 -23 22  16 o 12.101  2.3210 1.7467  0.4067  1.5103  0.4308  3.6846  1.2336  11.079  2.0192 13.123  4.1799 -2.044110      4.642012  
1 1 1 -23 23  1  o 4.7611  2.3273 0.0000  0.0000  ?       ?       -0.9636 0.7369  ?       ?      4.7611  2.3273 ?              ?         
1 1 1 -23 23  2  o 8.8255  1.4271 1.2588  0.3108  1.6451  0.3412  -0.6267 0.7539  12.437  1.3717 5.2142  2.5031 7.222677       2.854260  
1 1 1 -23 23  3  o 10.450  1.6118 1.1884  0.3369  1.1884  0.3369  ?       ?       10.450  1.6118 ?       ?      ?              ?         
1 1 1 -23 23  4  o 18.045  2.0782 4.6985  0.6514  6.5301  0.8592  2.2235  0.9988  24.280  1.7694 11.811  3.7610 12.46903       4.156484  
1 1 1 -23 23  5  o 18.722  1.3047 3.7154  0.4885  3.7154  0.4885  ?       ?       18.722  1.3047 ?       ?      ?              ?         
1 1 1 -23 23  6  o 12.247  3.2872 0.0000  0.0000  ?       ?       2.1645  0.8222  ?       ?      12.247  3.2872 ?              ?         
1 1 1 -23 23  7  f 5.5850  1.7363 0.1704  0.2925  0.2015  0.3145  -0.0282 0.7955  5.0385  2.0297 6.1316  2.8177 -1.093129      3.472641  
1 1 1 -23 23  8  o 6.8349  2.2576 -1.0300 0.8068  -2.8367 1.0593  1.4651  1.2449  4.5067  2.2885 9.1631  3.8923 -4.656375      4.515198  
1 1 1 -23 23  9  f 23.334  1.4215 5.8685  0.6634  5.8685  0.6634  ?       ?       23.334  1.4215 ?       ?      ?              ?         
1 1 1 -23 23  10 o 5.8546  2.7664 0.0000  0.0000  ?       ?       -0.2816 0.8628  ?       ?      5.8546  2.7664 ?              ?         
1 1 1 -23 23  11 o 6.6274  1.5171 0.5807  0.3308  0.9610  0.3562  -1.8051 0.8921  8.8196  2.0556 4.4353  2.2318 4.384324       3.034200  
1 1 1 -23 23  12 o 11.211  3.7247 0.0000  0.0000  ?       ?       2.1815  0.9761  ?       ?      11.211  3.7247 ?              ?         
1 1 1 -23 23  13 o 13.831  2.2039 3.0964  0.4946  3.1691  0.5419  2.7334  1.2110  16.726  1.6200 10.936  4.0992 5.789878       4.407702  
1 1 1 -23 23  14 o 17.682  2.0703 3.7595  0.5264  3.3974  0.5732  5.7104  1.3304  17.236  1.6629 18.129  3.7920 -0.8932610     4.140542  
1 1 1 -23 24  1  o 6.8793  1.3642 0.6458  0.2927  1.0314  0.3149  -1.8039 0.7936  9.5380  1.7128 4.2207  2.1237 5.317252       2.728343  
1 1 1 -23 24  2  o 6.7069  1.6861 0.5772  0.3103  0.7536  0.3285  -0.8818 0.9447  7.9259  2.0555 5.4880  2.6734 2.437965       3.372293  
1 1 1 -23 24  3  o 4.6041  2.2760 0.0000  0.0000  ?       ?       -1.2153 0.7728  ?       ?      4.6041  2.2760 ?              ?         
1 1 1 -23 24  4  o 6.8492  2.9991 0.0000  0.0000  ?       ?       0.3875  0.7823  ?       ?      6.8492  2.9991 ?              ?         
1 1 1 -23 24  5  o 15.633  2.5764 0.0000  0.0000  ?       ?       3.0640  0.8055  ?       ?      15.633  2.5764 ?              ?         
1 1 1 -23 24  6  o 15.551  2.7987 3.8006  0.8316  3.3756  1.0101  4.6947  1.4651  15.152  3.4148 15.949  4.4350 -0.7963285     5.597329  
1 1 1 -23 24  7  o 4.5543  1.4532 -0.1266 0.3040  0.2063  0.3244  -2.5296 0.8714  5.0657  2.0526 4.0428  2.0577 1.022927       2.906456  
1 1 1 -23 24  8  o 22.263  2.2381 0.0000  0.0000  ?       ?       6.0695  0.9966  ?       ?      22.263  2.2381 ?              ?         
1 1 1 -23 24  9  o 4.6764  2.0188 0.0966  0.3447  0.0966  0.3447  ?       ?       4.6764  2.0188 ?       ?      ?              ?         
1 1 1 -23 24  10 o 14.019  1.5931 1.6781  0.3447  1.3317  0.3716  3.8135  0.9226  10.905  1.7039 17.133  2.6925 -6.228020      3.186297  
1 1 1 -23 24  11 o 15.796  2.1352 4.3662  0.6239  5.3377  0.7521  2.2219  1.1174  21.503  1.7488 10.090  3.8959 11.41317       4.270428  
1 1 1 -23 24  12 o 20.889  1.7628 5.0723  0.7364  5.0723  0.7364  ?       ?       20.889  1.7628 ?       ?      ?              ?         
1 1 1 -23 24  13 o 7.9655  1.6500 1.0683  0.3882  1.4151  0.4182  -1.0859 1.0424  10.690  2.0296 5.2410  2.6020 5.449052       3.299982  
1 1 1 -23 25  1  o 8.1021  3.1769 0.0000  0.0000  ?       ?       0.9615  0.7489  ?       ?      8.1021  3.1769 ?              ?         
1 1 1 -23 25  2  o 13.824  1.4463 2.0792  0.3999  2.0792  0.3999  ?       ?       13.824  1.4463 ?       ?      ?              ?         
1 1 1 -23 25  3  f 11.178  1.7841 1.9213  0.3554  2.1289  0.3975  1.0926  0.7942  13.991  1.4204 8.3649  3.2732 5.626357       3.568130  
1 1 1 -23 25  4  o 11.020  2.7641 2.5897  0.8527  3.0150  1.0617  1.8169  1.4312  13.034  3.8254 9.0051  3.9909 4.028828       5.528200  
1 1 1 -23 25  6  o 2.7994  1.4086 -0.9326 0.3521  -0.9326 0.3521  ?       ?       2.7994  1.4086 ?       ?      ?              ?         
1 1 1 -23 25  7  o 11.198  1.5534 2.1980  0.4164  2.9802  0.4782  -0.2513 0.8463  16.563  1.4437 5.8339  2.7511 10.72893       3.106883  
1 1 1 -23 25  8  o 3.9856  1.4239 -0.6635 0.3046  -0.6349 0.3290  -0.8353 0.8075  3.0035  1.4848 4.9677  2.4301 -1.964150      2.847813  
1 1 1 -23 25  9  o 4.5916  1.5956 -0.3580 0.3641  -0.2647 0.3906  -0.9746 1.0044  3.9434  1.8624 5.2397  2.5913 -1.296274      3.191156  
1 1 1 -23 25  10 o 11.587  2.1605 1.8379  0.4036  1.7201  0.4339  2.5938  1.0988  12.148  1.7858 11.025  3.9346 1.123364       4.320904  
1 1 1 -23 25  11 o 10.869  1.7458 2.2118  0.4525  2.6487  0.5009  0.2758  1.0545  15.204  1.6474 6.5348  3.0785 8.668915       3.491541  
1 1 1 -23 26  1  o 16.308  1.4716 2.8981  0.4800  2.8981  0.4800  ?       ?       16.308  1.4716 ?       ?      ?              ?         
1 1 1 -23 26  2  o 8.4070  2.6314 0.8628  0.7911  0.2954  0.9343  2.3001  1.4869  6.8123  3.1020 10.002  4.2513 -3.189466      5.262740  
1 1 1 -23 26  3  o 9.8478  2.0248 1.2263  0.3429  1.1479  0.3715  1.6785  0.8920  9.8176  1.9614 9.8780  3.5430 -0.6034184E-01 4.049676  
1 1 1 -23 26  5  o 11.869  1.9025 2.0058  0.3699  2.0221  0.4103  1.9352  0.8543  13.427  1.5280 10.311  3.4847 3.115454       3.804923  
1 1 1 -23 26  6  o 13.015  1.5197 1.9033  0.3956  1.9033  0.3956  ?       ?       13.015  1.5197 ?       ?      ?              ?         
1 1 1 -23 26  7  o 14.733  2.0357 2.7284  0.4367  2.5381  0.4762  3.7322  1.0940  14.979  1.5897 14.487  3.7482 0.4920111      4.071420  
1 1 1 -23 27  1  o 5.7270  1.7207 0.3120  0.3018  0.3478  0.3315  0.1386  0.7289  5.5572  2.1279 5.8969  2.7045 -0.3396783     3.441306  
1 1 1 -23 27  2  o 5.7980  2.1470 0.3997  0.3302  0.3997  0.3302  ?       ?       5.7980  2.1470 ?       ?      ?              ?         
1 1 1 -23 27  3  o 4.1299  1.4221 -0.3504 0.3040  -0.2364 0.3334  -0.9136 0.7412  3.6812  1.7332 4.5786  2.2551 -0.8974047     2.844189  
1 1 1 -23 27  4  o 6.4915  1.8729 0.0978  0.2977  -0.1437 0.3225  1.4905  0.7746  3.8256  1.7721 9.1574  3.3000 -5.331824      3.745725  
1 1 1 -23 27  5  o 9.0584  3.6198 0.0000  0.0000  ?       ?       1.7241  0.9891  ?       ?      9.0584  3.6198 ?              ?         
1 1 1 -22 -15 7  o 10.026  1.3813 0.0000  0.0000  ?       ?       1.1087  0.2770  ?       ?      10.026  1.3813 ?              ?         
1 1 1 -22 -15 9  o 2.0331  1.0224 -0.5030 0.1827  -0.5030 0.1827  ?       ?       2.0331  1.0224 ?       ?      ?              ?         
1 1 1 -22 -15 10 o 2.6131  0.8795 -0.2226 0.1320  -0.0567 0.1528  -0.7116 0.2623  2.8101  1.2713 2.4160  1.2157 0.3940573      1.758977  
1 1 1 -22 -15 13 o 6.6186  2.0618 0.4949  0.5146  0.5961  0.8697  0.4404  0.6384  6.8919  3.0786 6.3453  2.7434 0.5465817      4.123588  
1 1 1 -22 -15 14 o 5.0845  1.7325 -0.4307 0.5008  -0.1430 0.8124  -0.6069 0.6359  5.6404  2.6742 4.5286  2.2033 1.111778       3.464975  
1 1 1 -22 -15 15 o 7.0014  2.9050 0.0000  0.0000  ?       ?       0.7052  0.6677  ?       ?      7.0014  2.9050 ?              ?         
1 1 1 -22 -15 16 o 4.9415  1.7159 -0.8908 0.5331  0.1059  0.8737  -1.4821 0.6729  6.0444  2.8360 3.8386  1.9325 2.205804       3.431801  
1 1 1 -22 -14 3  o 5.2129  2.4203 0.0000  0.0000  ?       ?       -0.0535 0.6061  ?       ?      5.2129  2.4203 ?              ?         
1 1 1 -22 -14 4  f 11.351  1.2578 0.0000  0.0000  ?       ?       1.3943  0.2855  ?       ?      11.351  1.2578 ?              ?         
1 1 1 -22 -14 5  o 2.4558  1.2220 0.0000  0.0000  ?       ?       -0.5311 0.2365  ?       ?      2.4558  1.2220 ?              ?         
1 1 1 -22 -14 6  o 3.5328  1.5300 0.0219  0.1992  0.0219  0.1992  ?       ?       3.5328  1.5300 ?       ?      ?              ?         
1 1 1 -22 -14 7  o 6.4501  1.2141 0.5091  0.1639  0.6162  0.2145  0.3588  0.2541  7.3500  1.5112 5.5503  1.9005 1.799618       2.428108  
1 1 1 -22 -14 8  o 5.8795  1.2059 0.3162  0.1571  0.1266  0.1919  0.7017  0.2737  4.0426  1.6011 7.7164  1.8038 -3.673840      2.411881  
1 1 1 -22 -14 9  o 5.0983  1.5798 0.2915  0.1776  0.2915  0.1776  ?       ?       5.0983  1.5798 ?       ?      ?              ?         
1 1 1 -22 -14 10 o 8.0649  1.1266 0.6845  0.1817  0.6845  0.1817  ?       ?       8.0649  1.1266 ?       ?      ?              ?         
1 1 1 -22 -14 11 o 3.8552  1.6196 0.0000  0.0000  ?       ?       0.0623  0.2117  ?       ?      3.8552  1.6196 ?              ?         
1 1 1 -22 -14 12 o 7.1135  0.9154 0.5438  0.1588  1.2516  0.2301  -0.1002 0.2195  10.940  1.0518 3.2867  1.4985 7.653589       1.830770  
1 1 1 -22 -14 13 o 5.9059  1.7260 0.0000  0.0000  ?       ?       0.4039  0.2166  ?       ?      5.9059  1.7260 ?              ?         
1 1 1 -22 -14 15 o 3.1694  0.9952 -0.1709 0.1435  -0.4544 0.2013  0.1217  0.2045  2.2819  1.1344 4.0569  1.6356 -1.774986      1.990474  
1 1 1 -22 -14 16 o 6.0494  1.9741 -0.4520 0.5369  1.2771  0.9431  -1.2812 0.6531  8.1722  3.4254 3.9267  1.9633 4.245491       3.948154  
1 1 1 -22 -14 17 o 8.2250  2.3830 1.1256  0.6175  1.8645  0.9996  0.6696  0.7853  9.4767  3.6796 6.9732  3.0291 2.503496       4.766010  
1 1 1 -22 -14 18 o 7.4578  2.0351 0.6218  0.5636  -0.8754 0.8907  1.6216  0.7279  5.0639  2.4942 9.8518  3.2164 -4.787880      4.070184  
1 1 1 -22 -14 19 o 4.7824  1.6778 -1.0422 0.5991  -1.3304 0.9907  -0.8762 0.7522  4.9387  2.4635 4.6260  2.2783 0.3126464      3.355555  
1 1 1 -22 -13 2  o 9.4217  2.2651 1.4895  0.4969  1.6370  0.8883  1.4224  0.5994  9.1860  3.4931 9.6574  2.8847 -0.4713364     4.530264  
1 1 1 -22 -13 3  o 6.2152  1.8168 -0.0931 0.5000  -1.9621 0.8076  1.0690  0.6368  4.0738  2.0591 8.3566  2.9940 -4.282800      3.633686  
1 1 1 -22 -13 4  o 13.053  1.3031 0.0000  0.0000  ?       ?       1.8232  0.3402  ?       ?      13.053  1.3031 ?              ?         
1 1 1 -22 -13 6  o 3.8271  1.5773 0.0862  0.1949  0.0862  0.1949  ?       ?       3.8271  1.5773 ?       ?      ?              ?         
1 1 1 -22 -13 7  o 8.1293  1.3328 0.7139  0.2167  0.7139  0.2167  ?       ?       8.1293  1.3328 ?       ?      ?              ?         
1 1 1 -22 -13 8  o 6.3227  1.7966 0.0000  0.0000  ?       ?       0.4697  0.2379  ?       ?      6.3227  1.7966 ?              ?         
1 1 1 -22 -13 9  f 7.6086  1.0326 0.6792  0.1462  0.7965  0.1865  0.4922  0.2355  8.7233  1.0691 6.4939  1.7669 2.229357       2.065124  
1 1 1 -22 -13 10 o 2.8665  0.9402 -0.1448 0.1326  -0.0300 0.1614  -0.3825 0.2324  3.0387  1.3443 2.6944  1.3149 0.3442912      1.880476  
1 1 1 -22 -13 11 o 10.703  0.8833 1.2132  0.1824  1.6604  0.2700  0.8374  0.2474  12.598  1.0714 8.8083  1.4046 3.789598       1.766583  
1 1 1 -22 -13 12 o 11.000  1.0705 1.2664  0.2355  1.2664  0.2355  ?       ?       11.000  1.0705 ?       ?      ?              ?         
1 1 1 -22 -13 13 o 7.2981  1.3341 0.5864  0.1875  0.5864  0.1875  ?       ?       7.2981  1.3341 ?       ?      ?              ?         
1 1 1 -22 -13 14 o 6.9235  1.0803 0.5525  0.1503  0.7145  0.2077  0.3745  0.2177  8.1662  1.2715 5.6809  1.7468 2.485354       2.160570  
1 1 1 -22 -13 15 o 7.5274  1.4182 0.6355  0.2057  0.6355  0.2057  ?       ?       7.5274  1.4182 ?       ?      ?              ?         
1 1 1 -22 -13 16 o 7.7517  1.0737 0.7097  0.1619  1.0225  0.2261  0.3805  0.2319  9.8104  1.1522 5.6931  1.8121 4.117287       2.147395  
1 1 1 -22 -13 17 f 3.4840  1.0633 -0.1581 0.1452  -0.3652 0.1822  0.2024  0.2404  2.2726  1.1192 4.6953  1.8084 -2.422711      2.126699  
1 1 1 -22 -13 18 o 8.1003  2.3327 0.8396  0.5974  1.7612  0.9786  0.2921  0.7543  9.7906  3.6820 6.4100  2.8651 3.380631       4.665407  
1 1 1 -22 -13 19 o 7.5567  1.9907 0.5036  0.5766  -1.4651 0.9068  1.8395  0.7470  4.6318  2.3159 10.482  3.2385 -5.849861      3.981398  
1 1 1 -22 -13 20 o 9.6777  2.4286 1.5087  0.6286  2.8786  1.0214  0.6737  0.7974  12.347  3.7813 7.0089  3.0486 5.337584       4.857175  
1 1 1 -22 -13 21 o 5.4057  1.8665 -0.5367 0.6340  -0.5280 1.0722  -0.5414 0.7862  5.7402  2.8062 5.0713  2.4619 0.6688237      3.733026  
1 1 1 -22 -12 1  o 4.2532  1.6509 0.1531  0.2012  0.1531  0.2012  ?       ?       4.2532  1.6509 ?       ?      ?              ?         
1 1 1 -22 -12 2  o 4.4349  2.1549 0.0000  0.0000  ?       ?       -0.6360 0.6048  ?       ?      4.4349  2.1549 ?              ?         
1 1 1 -22 -12 3  o 13.799  0.8128 1.9626  0.2212  1.6751  0.2860  2.3910  0.3491  12.584  1.1364 15.015  1.1625 -2.431270      1.625666  
1 1 1 -22 -12 4  o 4.2170  1.7227 0.0000  0.0000  ?       ?       0.1131  0.2305  ?       ?      4.2170  1.7227 ?              ?         
1 1 1 -22 -12 5  o 3.8989  1.0309 -0.0334 0.1485  0.3221  0.1976  -0.4949 0.2251  5.3549  1.6677 2.4430  1.2124 2.911897       2.061805  
1 1 1 -22 -12 6  f 5.3449  1.7633 -0.2777 0.4758  -0.7016 0.7288  0.0373  0.6282  4.9538  2.3964 5.7360  2.5872 -0.7822142     3.526532  
1 1 1 -22 -12 7  o 11.488  2.1519 1.7766  0.5182  2.6309  0.8076  1.1787  0.6756  13.921  2.9869 9.0554  3.0988 4.865214       4.303901  
1 1 1 -22 -12 8  o 9.0789  0.9343 0.9103  0.1597  1.0953  0.2186  0.6982  0.2340  10.249  1.0664 7.9086  1.5343 2.340467       1.868505  
1 1 1 -22 -12 9  o 3.1747  1.4676 0.0000  0.0000  ?       ?       -0.1415 0.2198  ?       ?      3.1747  1.4676 ?              ?         
1 1 1 -22 -12 10 o 18.344  0.8050 3.5292  0.2949  3.4740  0.4265  3.5798  0.4082  18.180  1.1730 18.507  1.1027 -0.3269501     1.609928  
1 1 1 -22 -12 11 f 11.513  1.0357 1.3782  0.2385  1.3782  0.2385  ?       ?       11.513  1.0357 ?       ?      ?              ?         
1 1 1 -22 -12 13 o 7.8770  1.0575 0.7269  0.1595  1.0472  0.2206  0.3762  0.2308  10.007  1.1021 5.7466  1.8052 4.260749       2.115030  
1 1 1 -22 -12 14 o 5.4019  1.6191 0.3280  0.1886  0.3280  0.1886  ?       ?       5.4019  1.6191 ?       ?      ?              ?         
1 1 1 -22 -12 15 o 7.0921  1.6265 0.0000  0.0000  ?       ?       0.5719  0.2259  ?       ?      7.0921  1.6265 ?              ?         
1 1 1 -22 -12 16 f 5.5889  1.1899 0.3550  0.1434  0.3629  0.1923  0.3453  0.2153  5.6536  1.6182 5.5241  1.7448 0.1295581      2.379708  
1 1 1 -22 -12 18 o 4.2205  1.1333 0.1194  0.1529  0.3014  0.1976  -0.1519 0.2413  5.1561  1.6760 3.2850  1.5259 1.871067       2.266615  
1 1 1 -22 -12 20 o 6.8831  2.1229 0.0520  0.5915  1.3280  0.9222  -0.8399 0.7710  8.8826  3.5123 4.8836  2.3856 3.999005       4.245828  
1 1 1 -22 -12 21 f 9.8264  2.3805 1.1275  0.6372  3.8008  1.1561  -0.0387 0.7636  14.003  3.9546 5.6500  2.6510 8.352753       4.760969  
1 1 1 -22 -12 22 o 6.2505  2.0764 -0.4338 0.6206  1.3296  1.0771  -1.3102 0.7593  8.1950  3.5535 4.3060  2.1492 3.888932       4.152837  
1 1 1 -22 -11 1  o 15.432  1.2707 0.0000  0.0000  ?       ?       2.5373  0.3922  ?       ?      15.432  1.2707 ?              ?         
1 1 1 -22 -11 2  o 6.8771  1.9569 0.0000  0.0000  ?       ?       0.5609  0.2821  ?       ?      6.8771  1.9569 ?              ?         
1 1 1 -22 -11 3  o 4.3011  1.1697 0.1594  0.1401  0.1819  0.1759  0.1202  0.2318  4.3324  1.5713 4.2699  1.7331 0.6250191E-01  2.339397  
1 1 1 -22 -11 5  o 8.9233  1.0675 0.8285  0.1905  0.8285  0.1905  ?       ?       8.9233  1.0675 ?       ?      ?              ?         
1 1 1 -22 -11 6  f 11.992  0.7634 1.3975  0.1769  1.1079  0.2189  1.9419  0.3001  10.328  1.0598 13.655  1.0990 -3.326313      1.526757  
1 1 1 -22 -11 7  o 4.7941  1.5773 0.2448  0.1750  0.2448  0.1750  ?       ?       4.7941  1.5773 ?       ?      ?              ?         
1 1 1 -22 -11 8  f 10.575  0.8227 1.1882  0.1695  1.4727  0.2384  0.8973  0.2410  11.938  0.9983 9.2120  1.3080 2.725974       1.645474  
1 1 1 -22 -11 9  o 8.5505  2.2911 0.9918  0.5321  1.0327  0.8447  0.9649  0.6851  8.6279  3.3758 8.4731  3.0985 0.1547642      4.582228  
1 1 1 -22 -11 10 o 8.8363  1.9190 0.9432  0.5072  -0.4596 0.8035  1.8725  0.6540  5.6075  2.6590 12.065  2.7676 -6.457628      3.837959  
1 1 1 -22 -11 11 o 8.6067  0.9052 0.7556  0.1493  0.6004  0.1902  1.0044  0.2409  7.4369  1.3266 9.7765  1.2318 -2.339654      1.810366  
1 1 1 -22 -11 12 o 4.4655  1.1502 0.1872  0.1317  0.1681  0.1716  0.2147  0.2057  4.2416  1.5506 4.6894  1.6994 -0.4477372     2.300452  
1 1 1 -22 -11 13 o 8.0486  1.1624 0.6772  0.1871  0.6772  0.1871  ?       ?       8.0486  1.1624 ?       ?      ?              ?         
1 1 1 -22 -11 14 o 9.3058  1.7355 1.2663  0.2458  0.3901  0.9899  1.3239  0.2537  7.3468  3.2831 11.265  1.1262 -3.917855      3.470903  
1 1 1 -22 -11 15 o 10.316  0.8776 1.1043  0.1789  1.3707  0.2705  0.8971  0.2386  11.429  1.1834 9.2033  1.2961 2.225883       1.755105  
1 1 1 -22 -11 16 o 4.1548  1.3788 -0.0473 0.2018  0.0478  0.2089  -1.3925 0.7856  3.7928  1.6019 4.5168  2.2447 -0.7239478     2.757657  
1 1 1 -22 -11 17 o 4.7725  1.7781 0.0000  0.0000  ?       ?       0.2196  0.2272  ?       ?      4.7725  1.7781 ?              ?         
1 1 1 -22 -11 20 o 5.0403  1.9764 0.0000  0.0000  ?       ?       0.2433  0.2899  ?       ?      5.0403  1.9764 ?              ?         
1 1 1 -22 -11 21 o 12.607  2.1525 2.4280  0.6401  1.0553  0.9092  3.7766  0.9012  8.1959  3.3947 17.019  2.6476 -8.822664      4.305078  
1 1 1 -22 -11 22 f 4.9043  1.7138 -1.0314 0.6062  -1.5797 1.0319  -0.7424 0.7491  4.9791  2.4880 4.8295  2.3576 0.1495776      3.427626  
1 1 1 -22 -11 23 o 6.2573  2.0712 0.1677  0.6430  -0.1484 1.0988  0.3322  0.7929  6.1781  2.9794 6.3365  2.8780 -0.1583676     4.142421  
1 1 1 -22 -11 24 o 7.9231  2.3958 1.0331  0.6235  1.8096  1.1424  0.7036  0.7441  8.8647  3.7453 6.9815  2.9887 1.883238       4.791575  
1 1 1 -22 -10 1  o 6.4034  1.5409 0.4621  0.1952  0.4621  0.1952  ?       ?       6.4034  1.5409 ?       ?      ?              ?         
1 1 1 -22 -10 2  o 10.870  1.3160 0.0000  0.0000  ?       ?       1.2537  0.2861  ?       ?      10.870  1.3160 ?              ?         
1 1 1 -22 -10 4  o 5.1574  1.1390 0.2805  0.1263  0.2449  0.1578  0.3441  0.2108  4.7603  1.4919 5.5546  1.7213 -0.7942891     2.277909  
1 1 1 -22 -10 6  o 10.339  0.7717 1.1102  0.1593  1.1250  0.2194  1.0937  0.2315  10.425  1.0524 10.253  1.1290 0.1723824      1.543426  
1 1 1 -22 -10 7  o 17.711  0.7966 3.2571  0.2814  3.2556  0.4133  3.2585  0.3842  17.682  1.1686 17.739  1.0829 -0.5768967E-01 1.593225  
1 1 1 -22 -10 8  o 2.4169  1.1868 0.0000  0.0000  ?       ?       -0.3728 0.1964  ?       ?      2.4169  1.1868 ?              ?         
1 1 1 -22 -10 9  o 3.6646  1.5360 0.0000  0.0000  ?       ?       0.0432  0.1896  ?       ?      3.6646  1.5360 ?              ?         
1 1 1 -22 -10 10 o 18.829  0.7781 3.5728  0.2882  3.1723  0.3692  4.1983  0.4613  17.538  1.0524 20.119  1.1464 -2.580839      1.556250  
1 1 1 -22 -10 11 o 5.4410  1.8025 -0.3696 0.4906  -0.7517 0.8205  -0.1569 0.6121  5.4056  2.5989 5.4764  2.4983 -0.7078791E-01 3.604995  
1 1 1 -22 -10 12 o 9.9039  2.3006 0.9567  0.5721  2.5825  0.9980  0.1610  0.6982  13.389  3.6343 6.4193  2.8219 6.969232       4.601240  
1 1 1 -22 -10 13 o 8.4602  1.2510 0.7501  0.2117  0.7501  0.2117  ?       ?       8.4602  1.2510 ?       ?      ?              ?         
1 1 1 -22 -10 14 o 7.6186  1.5666 0.0000  0.0000  ?       ?       0.6448  0.2305  ?       ?      7.6186  1.5666 ?              ?         
1 1 1 -22 -10 15 o 4.6905  1.1158 0.1388  0.1524  0.4474  0.2201  -0.1455 0.2113  6.2783  1.7081 3.1026  1.4361 3.175699       2.231564  
1 1 1 -22 -10 17 f 8.3476  1.8385 0.0000  0.0000  ?       ?       0.8004  0.2987  ?       ?      8.3476  1.8385 ?              ?         
1 1 1 -22 -10 19 o 6.1873  1.3306 0.4198  0.1779  0.3176  0.2271  0.5820  0.2861  5.3639  1.7967 7.0106  1.9632 -1.646681      2.661269  
1 1 1 -22 -10 20 o 14.040  1.2881 0.0000  0.0000  ?       ?       2.0966  0.3617  ?       ?      14.040  1.2881 ?              ?         
1 1 1 -22 -10 21 o 13.322  0.9283 1.8881  0.2445  2.3000  0.3606  1.5374  0.3328  14.715  1.2253 11.928  1.3948 2.787243       1.856585  
1 1 1 -22 -10 22 o 9.5786  1.1720 1.0554  0.2155  0.8249  0.3033  1.2908  0.3064  8.2961  1.8721 10.861  1.4105 -2.564973      2.344010  
1 1 1 -22 -10 23 o 10.500  2.3592 1.0918  0.6382  3.9395  1.1819  -0.0803 0.7583  15.214  3.8733 5.7868  2.6946 9.427117       4.718404  
1 1 1 -22 -10 24 o 7.6636  2.3223 0.2361  0.6501  2.5511  1.1634  -0.8149 0.7839  10.525  3.9990 4.8023  2.3622 5.722772       4.644540  
1 1 1 -22 -10 25 o 5.9520  2.0037 -0.0516 0.6535  -0.7132 1.2263  0.2108  0.7723  5.8557  2.8880 6.0484  2.7782 -0.1926975     4.007314  
1 1 1 -22 -9  1  o 12.378  1.2342 0.0000  0.0000  ?       ?       1.6103  0.3055  ?       ?      12.378  1.2342 ?              ?         
1 1 1 -22 -9  2  o 14.918  1.1662 0.0000  0.0000  ?       ?       2.3252  0.3480  ?       ?      14.918  1.1662 ?              ?         
1 1 1 -22 -9  3  o 6.2611  1.0837 0.4349  0.1326  0.4369  0.1704  0.4319  0.2111  6.3168  1.3865 6.2054  1.6659 0.1114402      2.167382  
1 1 1 -22 -9  4  o 5.1826  1.1046 0.2482  0.1325  0.0974  0.1707  0.4763  0.2100  3.8169  1.5106 6.5484  1.6122 -2.731453      2.209275  
1 1 1 -22 -9  5  o 3.0888  1.4048 0.0000  0.0000  ?       ?       -0.0976 0.1904  ?       ?      3.0888  1.4048 ?              ?         
1 1 1 -22 -9  6  o 10.681  0.7434 1.1228  0.1547  0.8449  0.1977  1.5611  0.2483  9.0421  1.0932 12.321  1.0076 -3.278577      1.486724  
1 1 1 -22 -9  7  o 5.0966  1.6006 0.0000  0.0000  ?       ?       0.2805  0.1815  ?       ?      5.0966  1.6006 ?              ?         
1 1 1 -22 -9  8  o 7.8247  0.9160 0.6297  0.1370  0.4639  0.1781  0.8693  0.2142  6.5093  1.4082 9.1402  1.1718 -2.630910      1.831988  
1 1 1 -22 -9  9  o 18.241  0.7942 3.4471  0.2892  3.5201  0.4236  3.3834  0.3959  18.406  1.1508 18.077  1.0949 0.3284950      1.588438  
1 1 1 -22 -9  10 o 5.3952  1.1212 0.3026  0.1444  0.5059  0.2031  0.0945  0.2054  6.7609  1.5364 4.0295  1.6333 2.731438       2.242310  
1 1 1 -22 -9  11 o 10.397  1.1711 1.1247  0.2435  1.1247  0.2435  ?       ?       10.397  1.1711 ?       ?      ?              ?         
1 1 1 -22 -9  12 o 3.8826  1.1506 0.0372  0.1504  -0.0308 0.1990  0.1279  0.2297  3.4120  1.5031 4.3532  1.7424 -0.9411530     2.301143  
1 1 1 -22 -9  13 o 9.4180  1.8427 0.6438  0.5900  -1.9016 0.9092  2.4954  0.7755  4.6977  2.3457 14.138  2.8425 -9.440449      3.685378  
1 1 1 -22 -9  14 o 13.580  2.2407 2.2845  0.5821  2.9633  0.9706  1.9032  0.7274  14.965  3.3299 12.195  2.9992 2.769644       4.481420  
1 1 1 -22 -9  15 o 6.2430  1.8132 0.4361  0.2397  0.4361  0.2397  ?       ?       6.2430  1.8132 ?       ?      ?              ?         
1 1 1 -22 -9  16 o 4.5438  1.3014 0.1120  0.1804  0.0427  0.2286  0.2265  0.2938  3.9475  1.6719 5.1401  1.9949 -1.192604      2.602866  
1 1 1 -22 -9  17 o 8.3852  1.6372 0.7843  0.2648  0.7843  0.2648  ?       ?       8.3852  1.6372 ?       ?      ?              ?         
1 1 1 -22 -9  18 o 5.8033  1.3745 0.3302  0.1978  0.1438  0.2609  0.5819  0.3032  4.5704  1.8455 7.0363  2.0376 -2.465926      2.749074  
1 1 1 -22 -9  20 o 14.803  1.4064 2.3501  0.4164  2.3501  0.4164  ?       ?       14.803  1.4064 ?       ?      ?              ?         
1 1 1 -22 -9  21 o 9.9353  1.2306 1.1114  0.2370  1.3286  0.3437  0.9145  0.3273  11.028  1.5582 8.8423  1.9050 2.186065       2.461099  
1 1 1 -22 -9  23 o 16.809  0.9851 2.9929  0.3243  3.5843  0.5280  2.6347  0.4109  18.025  1.4647 15.593  1.3177 2.431355       1.970190  
1 1 1 -22 -9  24 o 6.8724  2.2065 0.3604  0.6306  0.5799  1.0730  0.2445  0.7794  7.3508  3.3411 6.3941  2.8830 0.9567785      4.413040  
1 1 1 -22 -9  25 o 7.2097  3.3581 0.7107  1.1787  0.7107  1.1787  ?       ?       7.2097  3.3581 ?       ?      ?              ?         
1 1 1 -22 -9  26 o 6.4607  2.1447 0.2659  0.6428  0.7121  1.1715  0.0737  0.7689  7.1128  3.3264 5.8087  2.7081 1.304091       4.289366  
1 1 1 -22 -8  1  o 15.966  0.7556 2.6347  0.2410  2.7052  0.3356  2.5596  0.3462  16.203  1.0356 15.730  1.1006 0.4723015      1.511176  
1 1 1 -22 -8  2  o 11.099  0.7545 1.2775  0.1656  1.3332  0.2216  1.2069  0.2492  11.403  0.9718 10.795  1.1545 0.6084423      1.508996  
1 1 1 -22 -8  3  o 3.0123  1.3740 0.0000  0.0000  ?       ?       -0.1028 0.1850  ?       ?      3.0123  1.3740 ?              ?         
1 1 1 -22 -8  4  f 6.7630  0.9674 0.5079  0.1268  0.6125  0.1702  0.3775  0.1901  7.6915  1.1066 5.8345  1.5871 1.857002       1.934860  
1 1 1 -22 -8  5  o 17.057  0.7918 2.9673  0.2661  3.2360  0.4203  2.7875  0.3438  17.657  1.1903 16.457  1.0447 1.199911       1.583700  
1 1 1 -22 -8  6  o 19.024  0.9074 3.7627  0.3447  3.9734  0.5045  3.5781  0.4722  19.517  1.2924 18.531  1.2741 0.9855309      1.814835  
1 1 1 -22 -8  7  o 14.394  1.1339 0.0000  0.0000  ?       ?       2.1396  0.3264  ?       ?      14.394  1.1339 ?              ?         
1 1 1 -22 -8  9  o 12.829  0.7564 1.6923  0.1940  1.7089  0.2780  1.6765  0.2709  12.887  1.0786 12.770  1.0606 0.1167860      1.512732  
1 1 1 -22 -8  10 o 3.3950  1.0386 -0.1902 0.1593  0.1491  0.2109  -0.6407 0.2430  4.3804  1.6923 2.4096  1.2045 1.970832       2.077210  
1 1 1 -22 -8  11 o 7.7913  1.6223 0.0000  0.0000  ?       ?       0.6678  0.2444  ?       ?      7.7913  1.6223 ?              ?         
1 1 1 -22 -8  12 o 6.7704  0.9458 0.4238  0.1779  1.1362  0.2498  -0.3093 0.2534  10.471  1.1927 3.0699  1.4682 7.400909       1.891604  
1 1 1 -22 -8  14 o 9.4675  1.4847 0.9505  0.2811  0.9505  0.2811  ?       ?       9.4675  1.4847 ?       ?      ?              ?         
1 1 1 -22 -8  15 o 4.7606  1.6576 -1.2773 0.5543  -0.8963 0.8165  -1.6031 0.7550  5.2068  2.5219 4.3145  2.1519 0.8923254      3.315209  
1 1 1 -22 -8  18 o 3.3715  1.1333 -0.3166 0.2090  -0.2323 0.2817  -0.4200 0.3119  3.4577  1.6202 3.2853  1.5851 0.1724074      2.266579  
1 1 1 -22 -8  19 o 10.208  1.2080 1.1376  0.2391  0.9501  0.3188  1.3783  0.3614  9.1460  1.8074 11.269  1.6033 -2.123371      2.415999  
1 1 1 -22 -8  20 o 8.2651  1.4878 0.8339  0.2503  0.9811  0.3308  0.6366  0.3829  9.2669  1.8502 7.2634  2.3303 2.003421       2.975506  
1 1 1 -22 -8  21 o 9.7126  1.8996 0.0000  0.0000  ?       ?       1.0900  0.3558  ?       ?      9.7126  1.8996 ?              ?         
1 1 1 -22 -8  22 o 27.324  1.5097 0.0000  0.0000  ?       ?       8.1115  0.8250  ?       ?      27.324  1.5097 ?              ?         
1 1 1 -22 -8  23 o 14.041  1.0550 2.1292  0.2905  2.7266  0.4301  1.6281  0.3939  15.944  1.3488 12.139  1.6225 3.805575       2.109926  
1 1 1 -22 -8  24 o 7.0007  1.5788 0.6288  0.2518  0.7058  0.3462  0.5424  0.3670  7.4455  2.1840 6.5559  2.2804 0.8895888      3.157545  
1 1 1 -22 -8  25 o 8.9702  2.0709 1.1327  0.6427  -1.2449 1.0996  2.3663  0.7921  5.4004  2.6800 12.540  3.1579 -7.139712      4.141805  
1 1 1 -22 -8  26 o 8.8478  2.5618 1.1855  0.6985  2.9908  1.2610  0.3863  0.8391  11.194  4.1855 6.5021  2.9551 4.691525       5.123610  
1 1 1 -22 -7  1  o 8.9797  2.9891 0.0000  0.0000  ?       ?       1.0512  0.6286  ?       ?      8.9797  2.9891 ?              ?         
1 1 1 -22 -7  2  o 8.5425  1.8784 0.2446  0.5018  2.0775  0.7729  -1.0908 0.6597  12.696  3.0726 4.3893  2.1616 8.306377       3.756815  
1 1 1 -22 -7  3  o 2.3527  1.1367 -0.2446 0.1619  -0.2446 0.1619  ?       ?       2.3527  1.1367 ?       ?      ?              ?         
1 1 1 -22 -7  4  o 15.667  1.0778 0.0000  0.0000  ?       ?       2.5228  0.3377  ?       ?      15.667  1.0778 ?              ?         
1 1 1 -22 -7  5  o 15.168  0.7259 2.3359  0.2194  2.1210  0.2964  2.5965  0.3264  14.401  1.0291 15.936  1.0240 -1.534516      1.451833  
1 1 1 -22 -7  6  o 11.859  0.7724 1.4543  0.1811  1.6160  0.2487  1.2717  0.2643  12.593  0.9876 11.125  1.1878 1.467805       1.544751  
1 1 1 -22 -7  7  o 2.7631  1.3363 0.0000  0.0000  ?       ?       -0.3494 0.2261  ?       ?      2.7631  1.3363 ?              ?         
1 1 1 -22 -7  8  o 9.1112  1.0051 0.8608  0.1829  0.8786  0.2536  0.8415  0.2640  9.2196  1.3752 9.0028  1.4661 0.2167988      2.010118  
1 1 1 -22 -7  9  o 12.428  1.1367 0.0000  0.0000  ?       ?       1.5797  0.2825  ?       ?      12.428  1.1367 ?              ?         
1 1 1 -22 -7  10 o 15.095  1.1611 0.0000  0.0000  ?       ?       2.3332  0.3505  ?       ?      15.095  1.1611 ?              ?         
1 1 1 -22 -7  11 o 6.4317  1.2565 0.4430  0.1704  0.5843  0.2497  0.3199  0.2331  7.3089  1.7327 5.5544  1.8201 1.754552       2.512980  
1 1 1 -22 -7  12 o 3.3775  1.5591 0.0000  0.0000  ?       ?       -0.1757 0.2469  ?       ?      3.3775  1.5591 ?              ?         
1 1 1 -22 -7  13 o 12.842  2.0007 2.2986  0.3549  1.4183  1.0343  2.4161  0.3778  10.385  3.8062 15.300  1.2348 -4.914391      4.001480  
1 1 1 -22 -7  15 o 20.851  1.3093 4.4400  0.4633  4.1933  0.5255  5.3014  0.9819  20.045  1.3108 21.657  2.2668 -1.611618      2.618558  
1 1 1 -22 -7  16 o 8.6181  2.0334 0.5065  0.5926  -1.3812 0.9036  1.9314  0.7851  5.1126  2.5183 12.124  3.1932 -7.011084      4.066753  
1 1 1 -22 -7  17 o 4.2360  1.9009 0.0000  0.0000  ?       ?       -0.0813 0.3350  ?       ?      4.2360  1.9009 ?              ?         
1 1 1 -22 -7  18 o 4.9846  1.4060 0.1828  0.2110  0.2038  0.2839  0.1568  0.3154  5.0121  1.9578 4.9571  2.0184 0.5506992E-01  2.811914  
1 1 1 -22 -7  19 o 11.746  1.5346 1.4707  0.3605  1.4707  0.3605  ?       ?       11.746  1.5346 ?       ?      ?              ?         
1 1 1 -22 -7  20 o 5.5895  1.3907 0.1556  0.2483  0.6817  0.3467  -0.3985 0.3557  7.5592  2.1754 3.6198  1.7333 3.939368       2.781470  
1 1 1 -22 -7  21 o 19.619  1.1717 4.1576  0.4572  4.7778  0.6869  3.6644  0.6125  20.934  1.6406 18.303  1.6732 2.631105       2.343340  
1 1 1 -22 -7  22 o 3.7251  1.7611 0.0000  0.0000  ?       ?       -0.3136 0.3500  ?       ?      3.7251  1.7611 ?              ?         
1 1 1 -22 -7  23 o 14.534  1.5290 2.3001  0.4444  2.3001  0.4444  ?       ?       14.534  1.5290 ?       ?      ?              ?         
1 1 1 -22 -7  25 o 7.4116  2.3267 0.3580  0.6646  1.6475  1.1440  -0.2988 0.8165  9.1954  3.8082 5.6277  2.6742 3.567694       4.653334  
1 1 1 -22 -7  26 o 7.5162  2.1260 0.4127  0.7086  -2.9238 1.2658  1.9355  0.8552  4.7688  2.4341 10.264  3.4864 -5.494777      4.251996  
1 1 1 -22 -7  27 o 7.1637  2.3310 0.1929  0.6809  2.1477  1.2981  -0.5490 0.7998  9.2139  3.9460 5.1135  2.4826 4.100402       4.661997  
1 1 1 -22 -6  1  o 13.643  1.0473 0.0000  0.0000  ?       ?       1.9124  0.2858  ?       ?      13.643  1.0473 ?              ?         
1 1 1 -22 -6  2  o 8.8154  1.2440 0.0000  0.0000  ?       ?       0.8032  0.2193  ?       ?      8.8154  1.2440 ?              ?         
1 1 1 -22 -6  3  o 12.712  2.0342 1.6292  0.5332  3.2626  0.9181  0.7977  0.6550  16.953  2.7078 8.4697  3.0363 8.483820       4.068318  
1 1 1 -22 -6  4  o 12.528  2.1166 1.9445  0.5606  1.1142  0.8520  2.5785  0.7444  9.7429  3.4658 15.312  2.4308 -5.569603      4.233237  
1 1 1 -22 -6  6  o 10.447  0.8322 1.1031  0.1727  0.9466  0.2316  1.2989  0.2591  9.6170  1.2042 11.277  1.1489 -1.660183      1.664370  
1 1 1 -22 -6  7  o 15.346  1.1197 2.4029  0.3437  2.4029  0.3437  ?       ?       15.346  1.1197 ?       ?      ?              ?         
1 1 1 -22 -6  8  o 17.786  1.2376 3.2419  0.4402  3.2419  0.4402  ?       ?       17.786  1.2376 ?       ?      ?              ?         
1 1 1 -22 -6  9  f 12.299  1.2595 1.5514  0.3098  1.5514  0.3098  ?       ?       12.299  1.2595 ?       ?      ?              ?         
1 1 1 -22 -6  10 o 17.110  0.9239 2.9800  0.3146  2.7221  0.4200  3.3094  0.4747  16.281  1.2899 17.939  1.3231 -1.658464      1.847807  
1 1 1 -22 -6  11 o 8.1337  1.1699 0.7127  0.1838  0.6849  0.2567  0.7419  0.2632  7.9624  1.6656 8.3049  1.6433 -0.3424921     2.339763  
1 1 1 -22 -6  12 o 10.172  1.1320 1.0839  0.2129  1.6772  0.3227  0.6266  0.2833  12.787  1.2619 7.5583  1.8797 5.228300       2.264004  
1 1 1 -22 -6  13 o 8.1675  1.8573 0.0000  0.0000  ?       ?       0.7301  0.2966  ?       ?      8.1675  1.8573 ?              ?         
1 1 1 -22 -6  14 o 27.727  1.0319 7.9684  0.5697  8.0119  0.8465  7.9324  0.7704  27.751  1.5251 27.704  1.3903 0.4697609E-01  2.063746  
1 1 1 -22 -6  15 o 22.381  1.3173 4.6251  0.4927  4.0996  0.5490  6.7988  1.1166  19.881  1.3807 24.881  2.2439 -5.000082      2.634630  
1 1 1 -22 -6  16 f 11.299  1.1619 1.3716  0.2427  0.8618  0.3280  1.9889  0.3609  8.7663  1.9230 13.831  1.3045 -5.064949      2.323735  
1 1 1 -22 -6  17 o 5.6956  1.9232 -0.7074 0.5667  -0.2200 0.9698  -0.9601 0.6983  6.6711  3.0835 4.7201  2.2992 1.950947       3.846339  
1 1 1 -22 -6  18 o 10.926  1.8520 1.1152  0.3285  0.8800  0.3613  2.2340  0.7881  8.7043  2.0973 13.148  3.0529 -4.443338      3.703953  
1 1 1 -22 -6  19 o 3.5612  1.7063 -0.4082 0.3462  -0.4082 0.3462  ?       ?       3.5612  1.7063 ?       ?      ?              ?         
1 1 1 -22 -6  21 o 15.010  1.0820 2.4083  0.3237  2.1985  0.4370  2.6634  0.4819  14.292  1.5286 15.729  1.5318 -1.436422      2.164075  
1 1 1 -22 -6  22 o 5.6376  2.1754 0.3042  0.3483  0.3042  0.3483  ?       ?       5.6376  2.1754 ?       ?      ?              ?         
1 1 1 -22 -6  23 o 5.7922  1.4991 0.2322  0.2596  -0.1432 0.3501  0.6908  0.3870  4.1091  1.8803 7.4753  2.3352 -3.366248      2.998154  
1 1 1 -22 -6  24 o 8.9314  2.3326 0.0000  0.0000  ?       ?       0.9973  0.4212  ?       ?      8.9314  2.3326 ?              ?         
1 1 1 -22 -6  25 f 8.2783  2.3301 0.8878  0.4020  0.8878  0.4020  ?       ?       8.2783  2.3301 ?       ?      ?              ?         
1 1 1 -22 -6  26 o 7.2114  2.2578 -0.4468 0.6747  1.9605  1.1577  -1.6846 0.8302  10.028  3.9448 4.3950  2.1975 5.632711       4.515555  
1 1 1 -22 -6  27 o 11.223  2.5398 2.5781  0.7189  1.9573  1.2578  2.8794  0.8762  9.0192  3.8741 13.426  3.2853 -4.406673      5.079593  
1 1 1 -22 -5  1  o 17.890  1.1050 0.0000  0.0000  ?       ?       3.2701  0.3954  ?       ?      17.890  1.1050 ?              ?         
1 1 1 -22 -5  2  o 10.624  0.9117 1.0852  0.1708  1.9719  0.2827  0.5752  0.2143  13.926  1.0149 7.3231  1.5149 6.602672       1.823422  
1 1 1 -22 -5  3  o 15.631  0.7567 2.4183  0.2332  2.0057  0.3024  3.0231  0.3662  14.031  1.0777 17.230  1.0626 -3.199578      1.513496  
1 1 1 -22 -5  4  o 14.638  1.0830 0.0000  0.0000  ?       ?       2.1832  0.3171  ?       ?      14.638  1.0830 ?              ?         
1 1 1 -22 -5  5  o 20.497  1.6640 4.5899  0.6714  3.6862  0.9407  5.5281  0.9585  18.267  2.5749 22.728  2.1086 -4.460524      3.328069  
1 1 1 -22 -5  6  o 11.402  3.4575 1.5878  0.8568  1.5878  0.8568  ?       ?       11.402  3.4575 ?       ?      ?              ?         
1 1 1 -22 -5  7  o 15.195  1.0543 0.0000  0.0000  ?       ?       2.3475  0.3204  ?       ?      15.195  1.0543 ?              ?         
1 1 1 -22 -5  8  o 14.341  0.8232 2.0734  0.2342  1.7396  0.3144  2.4892  0.3509  13.050  1.2047 15.632  1.1223 -2.582088      1.646470  
1 1 1 -22 -5  9  o 23.586  1.3241 0.0000  0.0000  ?       ?       5.7077  0.6246  ?       ?      23.586  1.3241 ?              ?         
1 1 1 -22 -5  10 o 21.173  1.2642 0.0000  0.0000  ?       ?       4.5905  0.5353  ?       ?      21.173  1.2642 ?              ?         
1 1 1 -22 -5  11 o 25.169  1.1836 6.5927  0.5951  6.9037  0.8681  6.3171  0.8173  25.719  1.6877 24.619  1.6599 1.099894       2.367164  
1 1 1 -22 -5  12 f 9.5319  1.2026 0.9550  0.2186  1.3993  0.3290  0.6038  0.2924  11.648  1.4122 7.4161  1.9469 4.231602       2.405131  
1 1 1 -22 -5  13 o 17.669  0.8720 3.1997  0.3076  2.9675  0.4325  3.4375  0.4376  17.006  1.2715 18.331  1.1936 -1.324957      1.744005  
1 1 1 -22 -5  14 o 12.261  1.4714 1.5559  0.3608  1.5559  0.3608  ?       ?       12.261  1.4714 ?       ?      ?              ?         
1 1 1 -22 -5  15 f 10.810  2.0596 0.0000  0.0000  ?       ?       1.2828  0.4293  ?       ?      10.810  2.0596 ?              ?         
1 1 1 -22 -5  16 o 16.294  0.9260 2.6904  0.2992  2.3760  0.3938  3.1202  0.4603  15.191  1.2960 17.397  1.3229 -2.206583      1.851959  
1 1 1 -22 -5  17 o 12.006  1.6991 0.0000  0.0000  ?       ?       1.5301  0.4080  ?       ?      12.006  1.6991 ?              ?         
1 1 1 -22 -5  18 o 13.685  2.3722 2.3112  0.6223  3.1699  1.0690  1.8709  0.7654  15.340  3.5515 12.030  3.1457 3.309997       4.744342  
1 1 1 -22 -5  19 f 6.6101  1.5340 0.3996  0.2552  0.0955  0.3316  0.8410  0.3995  4.8044  2.0233 8.4157  2.3062 -3.611255      3.067981  
1 1 1 -22 -5  20 o 16.225  1.4618 0.0000  0.0000  ?       ?       2.7911  0.4743  ?       ?      16.225  1.4618 ?              ?         
1 1 1 -22 -5  21 o 9.9850  1.4261 1.0675  0.2848  0.5202  0.3680  1.8857  0.4499  6.7699  2.2869 13.200  1.7043 -6.430208      2.852121  
1 1 1 -22 -5  22 o 9.0751  1.7465 1.0302  0.3229  1.0529  0.4170  0.9964  0.5104  9.3415  2.2546 8.8087  2.6680 0.5328197      3.493023  
1 1 1 -22 -5  23 o 3.0694  1.5255 -0.7940 0.3633  -0.7940 0.3633  ?       ?       3.0694  1.5255 ?       ?      ?              ?         
1 1 1 -22 -5  24 o 9.6263  1.5289 1.0764  0.3075  0.5741  0.4081  1.7363  0.4678  6.8804  2.4035 12.372  1.8903 -5.491810      3.057831  
1 1 1 -22 -5  25 f 8.8018  1.6083 0.9569  0.3139  0.4562  0.4333  1.5094  0.4552  6.3639  2.4340 11.240  2.1030 -4.875797      3.216633  
1 1 1 -22 -5  26 o 9.1880  2.3405 1.0926  0.4314  1.0926  0.4314  ?       ?       9.1880  2.3405 ?       ?      ?              ?         
1 1 1 -22 -5  27 o 9.1282  2.5405 1.7189  0.6977  1.6055  1.2876  1.7661  0.8302  8.3989  3.7491 9.8575  3.4295 -1.458519      5.081052  
1 1 1 -22 -5  28 o 6.0334  2.1013 -0.3945 0.7744  -0.3066 1.6039  -0.4212 0.8842  6.6077  3.2694 5.4591  2.6406 1.148556       4.202622  
1 1 1 -22 -4  1  o 16.138  1.0661 2.6523  0.3441  2.6523  0.3441  ?       ?       16.138  1.0661 ?       ?      ?              ?         
1 1 1 -22 -4  2  o 18.878  1.0985 0.0000  0.0000  ?       ?       3.6324  0.4147  ?       ?      18.878  1.0985 ?              ?         
1 1 1 -22 -4  3  o 8.8805  0.8604 0.7853  0.1508  0.6619  0.1959  0.9648  0.2364  8.0464  1.2170 9.7146  1.2165 -1.668174      1.720800  
1 1 1 -22 -4  4  o 29.123  1.3912 0.0000  0.0000  ?       ?       8.7143  0.8103  ?       ?      29.123  1.3912 ?              ?         
1 1 1 -22 -4  5  o 11.936  1.2527 1.4546  0.2990  1.4546  0.2990  ?       ?       11.936  1.2527 ?       ?      ?              ?         
1 1 1 -22 -4  6  o 18.661  2.2330 0.0000  0.0000  ?       ?       3.7072  0.8334  ?       ?      18.661  2.2330 ?              ?         
1 1 1 -22 -4  7  o 13.324  2.2802 2.0693  0.5825  2.0751  0.9811  2.0662  0.7239  13.110  3.6232 13.537  2.7694 -0.4273119     4.560436  
1 1 1 -22 -4  8  o 21.265  0.8815 4.5911  0.3732  4.8013  0.5598  4.4231  0.5006  21.687  1.2907 20.844  1.2009 0.8429279      1.762953  
1 1 1 -22 -4  9  o 12.249  0.9496 1.5186  0.2305  1.2590  0.3108  1.8363  0.3437  11.084  1.4018 13.413  1.2813 -2.328917      1.899140  
1 1 1 -22 -4  12 o 14.523  1.6233 0.0000  0.0000  ?       ?       2.1856  0.4715  ?       ?      14.523  1.6233 ?              ?         
1 1 1 -22 -4  14 o 12.889  1.0388 1.7121  0.2646  1.6863  0.3474  1.7479  0.4083  12.804  1.3565 12.974  1.5735 -0.1696396     2.077523  
1 1 1 -22 -4  15 o 18.457  1.0580 3.5969  0.3799  3.9002  0.4977  3.1739  0.5879  19.494  1.2766 17.420  1.6874 2.074360       2.115924  
1 1 1 -22 -4  17 o 23.434  0.9978 5.6586  0.4667  5.2079  0.6404  6.1691  0.6815  22.433  1.4273 24.434  1.3946 -2.001095      1.995506  
1 1 1 -22 -4  18 o 6.0746  2.2336 0.3560  0.3564  0.3560  0.3564  ?       ?       6.0746  2.2336 ?       ?      ?              ?         
1 1 1 -22 -4  19 o 13.071  2.3663 1.9312  0.5974  3.5087  1.1069  1.2828  0.7096  16.210  3.5132 9.9309  3.1710 6.279242       4.732636  
1 1 1 -22 -4  20 o 19.394  1.4107 3.9744  0.5472  3.9744  0.5472  ?       ?       19.394  1.4107 ?       ?      ?              ?         
1 1 1 -22 -4  21 o 4.8430  2.1644 0.0000  0.0000  ?       ?       -0.0688 0.4304  ?       ?      4.8430  2.1644 ?              ?         
1 1 1 -22 -4  22 o 4.9271  1.5248 0.0075  0.2864  -0.0996 0.3863  0.1381  0.4267  4.4858  2.0257 5.3685  2.2796 -0.8826966     3.049595  
1 1 1 -22 -4  23 o 5.2266  1.6239 0.0486  0.3219  0.0124  0.4186  0.1010  0.5034  4.9247  2.1734 5.5286  2.4135 -0.6039314     3.247885  
1 1 1 -22 -4  24 o 3.5136  1.7179 -0.6329 0.4021  -0.6329 0.4021  ?       ?       3.5136  1.7179 ?       ?      ?              ?         
1 1 1 -22 -4  25 o 15.589  1.7719 2.7218  0.5524  2.7218  0.5524  ?       ?       15.589  1.7719 ?       ?      ?              ?         
1 1 1 -22 -4  26 o 9.0728  1.7006 1.0415  0.3214  1.4947  0.4956  0.7126  0.4222  10.798  2.3597 7.3475  2.4496 3.450537       3.401297  
1 1 1 -22 -4  27 o 10.305  2.3598 1.8919  0.7727  -0.2804 1.3409  2.9722  0.9456  6.7198  3.2507 13.890  3.4216 -7.170023      4.719593  
1 1 1 -22 -4  28 o 7.7441  2.4524 0.9862  0.7096  1.4788  1.4764  0.8382  0.8092  8.1184  3.7724 7.3698  3.1345 0.7486300      4.904764  
1 1 1 -22 -3  1  o 6.5369  1.6403 0.0000  0.0000  ?       ?       0.4615  0.2143  ?       ?      6.5369  1.6403 ?              ?         
1 1 1 -22 -3  2  o 14.023  0.7474 1.9813  0.2086  1.8495  0.2786  2.1495  0.3147  13.501  1.0316 14.545  1.0818 -1.043537      1.494836  
1 1 1 -22 -3  3  o 28.559  0.9926 8.3384  0.5648  8.6146  0.8417  8.1123  0.7617  28.963  1.4530 28.156  1.3526 0.8077583      1.985141  
1 1 1 -22 -3  4  o 11.279  1.2022 1.2943  0.2712  1.2943  0.2712  ?       ?       11.279  1.2022 ?       ?      ?              ?         
1 1 1 -22 -3  5  o 11.885  1.3114 1.4402  0.3117  1.4402  0.3117  ?       ?       11.885  1.3114 ?       ?      ?              ?         
1 1 1 -22 -3  6  o 20.771  0.8959 4.3806  0.3702  3.7872  0.5110  5.0357  0.5369  19.277  1.3255 22.265  1.2057 -2.987516      1.791789  
1 1 1 -22 -3  8  o 17.976  1.9888 3.0576  0.6501  5.5668  1.1771  1.9565  0.7798  22.809  2.5803 13.142  3.0270 9.666898       3.977541  
1 1 1 -22 -3  9  o 17.197  0.8993 2.9769  0.3077  2.6548  0.4120  3.3834  0.4628  16.155  1.2750 18.239  1.2686 -2.083992      1.798653  
1 1 1 -22 -3  10 o 10.717  1.1748 1.1024  0.2362  0.8059  0.2917  1.6673  0.4026  8.6938  1.7389 12.741  1.5800 -4.046832      2.349505  
1 1 1 -22 -3  11 o 7.6340  1.9488 0.6307  0.2986  0.6307  0.2986  ?       ?       7.6340  1.9488 ?       ?      ?              ?         
1 1 1 -22 -3  12 o 12.122  2.2301 1.2690  0.3678  2.3929  1.1787  1.1477  0.3871  13.912  4.0139 10.332  1.9447 3.580463       4.460154  
1 1 1 -22 -3  13 o 9.7228  1.5398 0.9649  0.2862  0.7258  0.3568  1.3965  0.4794  8.1340  2.1576 11.312  2.1975 -3.177512      3.079636  
1 1 1 -22 -3  14 o 21.826  0.9561 4.8441  0.4156  5.4507  0.6192  4.3468  0.5606  23.063  1.3425 20.588  1.3616 2.474693       1.912111  
1 1 1 -22 -3  16 o 31.520  1.5683 0.0000  0.0000  ?       ?       10.326  0.9886  ?       ?      31.520  1.5683 ?              ?         
1 1 1 -22 -3  17 o 11.403  1.3460 1.3067  0.2895  0.8933  0.3656  2.0017  0.4740  8.9822  2.0752 13.823  1.7146 -4.840810      2.691958  
1 1 1 -22 -3  18 o 3.4505  1.6669 -0.5081 0.3480  -0.5081 0.3480  ?       ?       3.4505  1.6669 ?       ?      ?              ?         
1 1 1 -22 -3  20 o 17.099  2.0694 3.4464  0.6794  4.3502  1.1134  2.9101  0.8576  18.843  2.9543 15.354  2.8986 3.488648       4.138820  
1 1 1 -22 -3  21 o 9.4615  1.5885 1.0069  0.3018  0.6411  0.3909  1.5473  0.4750  7.3584  2.3537 11.565  2.1339 -4.206285      3.177037  
1 1 1 -22 -3  22 o 15.572  1.5297 2.5791  0.4764  2.5791  0.4764  ?       ?       15.572  1.5297 ?       ?      ?              ?         
1 1 1 -22 -3  23 o 7.8506  1.4705 0.6336  0.3532  1.5103  0.4548  -0.6988 0.5606  11.395  2.0722 4.3066  2.0870 7.087907       2.940977  
1 1 1 -22 -3  24 o 4.0590  1.9030 -0.2801 0.3908  -0.2801 0.3908  ?       ?       4.0590  1.9030 ?       ?      ?              ?         
1 1 1 -22 -3  25 o 6.1702  1.5566 0.2207  0.3086  0.8867  0.4368  -0.4428 0.4360  8.3454  2.4552 3.9949  1.9143 4.350425       3.113288  
1 1 1 -22 -3  26 f 8.4470  2.4327 0.0000  0.0000  ?       ?       0.9203  0.4334  ?       ?      8.4470  2.4327 ?              ?         
1 1 1 -22 -3  27 o 7.7199  2.5212 0.7825  0.4472  0.7825  0.4472  ?       ?       7.7199  2.5212 ?       ?      ?              ?         
1 1 1 -22 -2  1  o 24.781  0.8999 6.2254  0.4433  6.6414  0.6728  5.9063  0.5892  25.489  1.3198 24.073  1.2238 1.415255       1.799869  
1 1 1 -22 -2  2  o 22.367  0.8888 5.0920  0.3973  5.3484  0.5693  4.8485  0.5548  22.920  1.2419 21.813  1.2718 1.106707       1.777523  
1 1 1 -22 -2  3  o 21.316  0.8638 4.6125  0.3679  4.6977  0.5345  4.5359  0.5071  21.497  1.2433 21.135  1.1996 0.3616638      1.727669  
1 1 1 -22 -2  4  o 17.878  0.8359 3.2430  0.2987  3.2985  0.4171  3.1846  0.4280  18.041  1.1559 17.716  1.2078 0.3248787      1.671792  
1 1 1 -22 -2  5  o 9.5468  1.1476 0.9529  0.2132  0.8853  0.3095  1.0139  0.2941  9.1304  1.7574 9.9632  1.4762 -0.8328753     2.295127  
1 1 1 -22 -2  6  o 3.3841  1.1363 -0.3638 0.2064  -0.4466 0.2752  -0.2574 0.3120  3.0266  1.4656 3.7416  1.7369 -0.7150021     2.272638  
1 1 1 -22 -2  8  o 19.868  0.9193 4.0009  0.3648  3.7521  0.5014  4.2808  0.5317  19.212  1.3049 20.524  1.2953 -1.311510      1.838667  
1 1 1 -22 -2  9  o 4.8159  1.7021 -2.0683 0.6201  -1.8266 0.9915  -2.2235 0.7947  5.3921  2.6537 4.2398  2.1321 1.152211       3.404139  
1 1 1 -22 -2  10 o 27.591  1.0061 7.3584  0.5390  6.1240  0.6713  9.5993  0.9044  24.523  1.3686 30.658  1.4750 -6.135239      2.012148  
1 1 1 -22 -2  11 o 34.011  1.1628 11.833  0.7895  11.050  1.0788  12.735  1.1585  32.805  1.6442 35.217  1.6448 -2.411972      2.325661  
1 1 1 -22 -2  12 o 9.4188  1.3593 0.8683  0.2517  0.4942  0.3196  1.4793  0.4084  6.8538  2.1183 11.984  1.7039 -5.130054      2.718508  
1 1 1 -22 -2  13 o 10.849  2.0070 0.0000  0.0000  ?       ?       1.2645  0.4191  ?       ?      10.849  2.0070 ?              ?         
1 1 1 -22 -2  14 o 18.780  1.4715 3.6209  0.5527  3.6209  0.5527  ?       ?       18.780  1.4715 ?       ?      ?              ?         
1 1 1 -22 -2  15 o 10.210  1.4006 1.0345  0.2741  0.7508  0.3417  1.5464  0.4589  8.2727  2.0684 12.148  1.8890 -3.875008      2.801184  
1 1 1 -22 -2  16 o 28.847  1.5570 0.0000  0.0000  ?       ?       8.6236  0.8983  ?       ?      28.847  1.5570 ?              ?         
1 1 1 -22 -2  17 o 16.607  1.0579 2.8345  0.3472  2.7154  0.4535  3.0033  0.5398  16.226  1.3974 16.989  1.5886 -0.7628460     2.115736  
1 1 1 -22 -2  18 o 20.372  1.4605 0.0000  0.0000  ?       ?       4.2937  0.5950  ?       ?      20.372  1.4605 ?              ?         
1 1 1 -22 -2  19 o 7.1753  2.5309 0.0000  0.0000  ?       ?       0.5410  0.4535  ?       ?      7.1753  2.5309 ?              ?         
1 1 1 -22 -2  20 o 6.2508  1.9983 -0.4565 0.6218  -2.3542 1.0875  0.4649  0.7578  5.0695  2.5348 7.4322  3.0900 -2.362661      3.996624  
1 1 1 -22 -2  21 o 11.651  2.1664 0.0000  0.0000  ?       ?       1.5648  0.4859  ?       ?      11.651  2.1664 ?              ?         
1 1 1 -22 -2  22 o 14.509  1.2064 2.2734  0.3497  2.3084  0.4860  2.2357  0.5035  14.655  1.6583 14.364  1.7525 0.2909250      2.412720  
1 1 1 -22 -2  23 o 15.966  1.6529 2.7646  0.5278  2.7646  0.5278  ?       ?       15.966  1.6529 ?       ?      ?              ?         
1 1 1 -22 -2  24 o 14.293  1.5207 2.4014  0.4085  3.0601  0.5798  1.7523  0.5756  16.669  1.7393 11.918  2.4951 4.750521       3.041475  
1 1 1 -22 -2  25 o 5.0738  2.2361 0.0000  0.0000  ?       ?       0.0454  0.4409  ?       ?      5.0738  2.2361 ?              ?         
1 1 1 -22 -2  26 o 8.9952  1.6736 1.0383  0.3346  0.5308  0.4779  1.5263  0.4686  6.7212  2.5603 11.269  2.1560 -4.547984      3.347107  
1 1 1 -22 -2  27 o 9.3545  1.4686 0.7336  0.3611  2.4857  0.6053  -0.2347 0.4500  14.348  2.1094 4.3606  2.0440 9.987875       2.937281  
1 1 1 -22 -2  28 o 8.6832  2.1940 1.1233  0.7683  -2.9230 1.4917  2.5841  0.8963  5.1983  2.6509 12.168  3.4968 -6.969800      4.388086  
1 1 1 -22 -2  29 o 10.229  2.7551 2.4516  0.8021  2.5930  1.5281  2.3978  0.9423  9.2891  4.1193 11.170  3.6597 -1.880754      5.510158  
1 1 1 -22 -1  1  o 18.618  0.9694 3.0815  0.3320  2.4502  0.3874  4.8278  0.6444  15.522  1.2480 21.713  1.4838 -6.191421      1.938850  
1 1 1 -22 -1  3  o 19.414  0.8996 3.7176  0.3441  4.6912  0.5402  3.0528  0.4464  21.494  1.2566 17.333  1.2878 4.161633       1.799291  
1 1 1 -22 -1  4  o 18.620  1.2478 0.0000  0.0000  ?       ?       3.5185  0.4647  ?       ?      18.620  1.2478 ?              ?         
1 1 1 -22 -1  5  o 3.2472  1.5943 0.0000  0.0000  ?       ?       -0.6932 0.3543  ?       ?      3.2472  1.5943 ?              ?         
1 1 1 -22 -1  6  o 10.674  1.2115 1.1513  0.2425  0.7273  0.3167  1.7519  0.3769  8.2312  1.9509 13.116  1.4369 -4.884745      2.422983  
1 1 1 -22 -1  7  o 8.9732  2.0495 0.0000  0.0000  ?       ?       0.8658  0.3599  ?       ?      8.9732  2.0495 ?              ?         
1 1 1 -22 -1  9  o 20.159  1.3396 4.5039  0.4896  5.1493  0.6088  3.3223  0.8237  22.510  1.3524 17.808  2.3128 4.701454       2.679173  
1 1 1 -22 -1  10 o 54.719  2.6935 33.399  2.9151  30.303  3.7951  37.854  4.5527  51.937  3.6536 57.501  3.9588 -5.564747      5.387078  
1 1 1 -22 -1  11 o 22.525  1.0288 5.0943  0.4597  4.4695  0.6069  5.9357  0.7043  20.931  1.4497 24.118  1.4600 -3.186653      2.057535  
1 1 1 -22 -1  12 f 25.097  1.0076 6.4204  0.5056  6.5168  0.7264  6.3299  0.7041  25.275  1.4371 24.918  1.4128 0.3567448      2.015258  
1 1 1 -22 -1  13 o 28.751  1.0799 8.3879  0.6183  7.5953  0.8313  9.3695  0.9251  27.244  1.5257 30.258  1.5288 -3.013731      2.159812  
1 1 1 -22 -1  14 o 6.7815  2.3329 0.4560  0.3832  0.4560  0.3832  ?       ?       6.7815  2.3329 ?       ?      ?              ?         
1 1 1 -22 -1  15 o 33.806  1.6699 0.0000  0.0000  ?       ?       11.819  1.1290  ?       ?      33.806  1.6699 ?              ?         
1 1 1 -22 -1  17 o 13.549  1.6591 1.9134  0.4496  1.9134  0.4496  ?       ?       13.549  1.6591 ?       ?      ?              ?         
1 1 1 -22 -1  18 o 14.005  1.3340 2.1164  0.3532  2.7113  0.5058  1.5503  0.4935  16.148  1.5662 11.862  2.1600 4.286544       2.668030  
1 1 1 -22 -1  19 f 14.904  1.1640 2.3257  0.3463  2.4085  0.4817  2.2372  0.4983  15.203  1.5843 14.605  1.7058 0.5974092      2.328040  
1 1 1 -22 -1  20 o 6.7899  1.6272 0.3796  0.3228  0.9081  0.4383  -0.2470 0.4772  8.8291  2.4136 4.7507  2.1829 4.078359       3.254310  
1 1 1 -22 -1  21 o 10.491  2.3035 1.5958  0.6775  -0.1660 1.2449  2.3373  0.8076  7.4135  3.4523 13.567  3.0505 -6.153913      4.606909  
1 1 1 -22 -1  22 o 6.1041  2.4132 0.3378  0.4352  0.3378  0.4352  ?       ?       6.1041  2.4132 ?       ?      ?              ?         
1 1 1 -22 -1  23 o 8.3329  2.6632 0.0000  0.0000  ?       ?       0.8571  0.5005  ?       ?      8.3329  2.6632 ?              ?         
1 1 1 -22 -1  24 o 14.312  1.4966 2.2172  0.4138  1.8338  0.5105  2.9512  0.7064  12.709  2.0085 15.915  2.2194 -3.205467      2.993248  
1 1 1 -22 -1  25 o 8.1812  1.7547 0.8440  0.3338  1.1802  0.4672  0.4935  0.4771  9.7235  2.4114 6.6388  2.5497 3.084700       3.509339  
1 1 1 -22 -1  26 o 13.848  1.9435 2.1957  0.5383  2.1957  0.5383  ?       ?       13.848  1.9435 ?       ?      ?              ?         
1 1 1 -22 -1  27 o 14.043  1.8756 0.0000  0.0000  ?       ?       2.3060  0.5268  ?       ?      14.043  1.8756 ?              ?         
1 1 1 -22 -1  28 o 15.268  2.8904 4.0672  0.8165  5.6878  1.6483  3.5402  0.9399  15.230  4.8296 15.305  3.1767 -0.7507992E-01 5.780741  
1 1 1 -22 -1  29 o 9.0822  2.6623 0.1481  0.8055  5.0481  1.6192  -1.4635 0.9286  13.470  4.7793 4.6945  2.3473 8.775269       5.324631  
1 1 1 -22 0   1  o 24.711  1.0538 5.9103  0.4829  7.1288  0.8971  5.4132  0.5730  26.329  1.7037 23.093  1.2407 3.235649       2.107638  
1 1 1 -22 0   2  o 20.649  1.0632 4.3585  0.4388  4.5430  0.6194  4.1727  0.6215  21.098  1.4680 20.200  1.5385 0.8981800      2.126479  
1 1 1 -22 0   3  o 20.115  1.2673 4.1038  0.5098  4.1038  0.5098  ?       ?       20.115  1.2673 ?       ?      ?              ?         
1 1 1 -22 0   4  o 26.132  1.0009 6.5215  0.5013  8.4656  0.8753  5.5725  0.6115  28.822  1.5184 23.442  1.3044 5.380293       2.001765  
1 1 1 -22 0   5  o 24.833  0.9433 6.2351  0.4677  5.9055  0.6396  6.6139  0.6857  24.132  1.3252 25.534  1.3428 -1.401730      1.886609  
1 1 1 -22 0   6  o 32.025  1.1037 10.453  0.7068  10.503  1.0095  10.405  0.9899  32.095  1.5727 31.954  1.5489 0.1408443      2.207373  
1 1 1 -22 0   7  o 17.014  0.9267 2.8783  0.3117  2.5793  0.4052  3.3118  0.4879  15.959  1.2696 18.068  1.3501 -2.109834      1.853322  
1 1 1 -22 0   8  o 22.015  1.3339 0.0000  0.0000  ?       ?       4.9151  0.5873  ?       ?      22.015  1.3339 ?              ?         
1 1 1 -22 0   9  o 41.649  1.3431 17.700  1.1131  16.472  1.4851  19.274  1.6814  40.042  1.8545 43.257  1.9435 -3.215557      2.686293  
1 1 1 -22 0   10 o 20.620  2.0192 4.7569  0.7710  3.6483  1.1779  5.5878  1.0198  18.053  3.3873 23.187  2.1990 -5.134365      4.038488  
1 1 1 -22 0   12 o 20.910  1.0339 4.4448  0.4316  4.2162  0.5890  4.7099  0.6342  20.336  1.4481 21.485  1.4760 -1.149628      2.067749  
1 1 1 -22 0   13 o 9.0695  2.4953 0.0000  0.0000  ?       ?       0.9008  0.4666  ?       ?      9.0695  2.4953 ?              ?         
1 1 1 -22 0   14 o 46.572  3.0931 0.0000  0.0000  ?       ?       23.768  2.8810  ?       ?      46.572  3.0931 ?              ?         
1 1 1 -22 0   15 o 20.779  1.2629 4.1763  0.4994  3.5765  0.6039  5.4740  0.8883  18.639  1.6199 22.919  1.9378 -4.279741      2.525732  
1 1 1 -22 0   16 o 4.8506  2.1344 -0.0654 0.4002  -0.0654 0.4002  ?       ?       4.8506  2.1344 ?       ?      ?              ?         
1 1 1 -22 0   17 o 12.437  1.3579 1.6229  0.3322  1.5949  0.4313  1.6638  0.5209  12.361  1.7446 12.514  2.0813 -0.1533232     2.715760  
1 1 1 -22 0   18 o 20.763  1.0620 4.4716  0.4404  4.6312  0.6156  4.3042  0.6304  21.165  1.4542 20.360  1.5480 0.8053856      2.123973  
1 1 1 -22 0   19 o 9.4151  1.6949 1.0278  0.3238  1.2089  0.4294  0.7892  0.4929  10.459  2.1266 8.3710  2.6396 2.088175       3.389726  
1 1 1 -22 0   20 o 5.2188  2.2449 0.0438  0.4234  0.0438  0.4234  ?       ?       5.2188  2.2449 ?       ?      ?              ?         
1 1 1 -22 0   21 o 15.317  2.2377 1.7701  0.6886  6.8625  1.5071  0.4265  0.7741  23.290  3.2355 7.3445  3.0920 15.94521       4.475370  
1 1 1 -22 0   23 o 22.741  1.0984 5.4883  0.4985  5.1590  0.6784  5.8746  0.7349  22.014  1.5409 23.468  1.5658 -1.453976      2.196835  
1 1 1 -22 0   24 f 9.3184  1.9477 1.1802  0.4004  1.3570  0.4978  0.8560  0.6741  10.516  2.4161 8.1207  3.0555 2.395496       3.895325  
1 1 1 -22 0   25 o 5.1291  1.5907 -0.0854 0.3450  0.3396  0.4628  -0.6176 0.5178  6.0767  2.4561 4.1814  2.0223 1.895221       3.181501  
1 1 1 -22 0   26 o 15.900  1.7720 2.8309  0.5635  2.8309  0.5635  ?       ?       15.900  1.7720 ?       ?      ?              ?         
1 1 1 -22 0   27 o 5.3218  1.8452 -0.3721 0.4991  -1.7757 1.4909  -0.1949 0.5297  5.8564  2.9344 4.7872  2.2380 1.069151       3.690435  
1 1 1 -22 0   29 o 5.3004  1.8846 -1.5919 0.8573  -2.9665 1.5829  -1.0214 1.0198  5.3465  2.7274 5.2544  2.6015 0.9212017E-01  3.769180  
1 1 1 -22 1   1  o 22.043  1.2668 0.0000  0.0000  ?       ?       4.9311  0.5585  ?       ?      22.043  1.2668 ?              ?         
1 1 1 -22 1   2  o 9.4362  1.9530 0.9504  0.3561  0.9504  0.3561  ?       ?       9.4362  1.9530 ?       ?      ?              ?         
1 1 1 -22 1   3  o 44.769  1.8029 20.366  1.4887  19.287  1.7707  22.969  2.7495  43.203  2.0492 46.335  2.9670 -3.132790      3.605876  
1 1 1 -22 1   4  o 21.253  1.2666 4.5744  0.5384  4.5744  0.5384  ?       ?       21.253  1.2666 ?       ?      ?              ?         
1 1 1 -22 1   5  o 27.987  1.0080 7.7397  0.5552  6.7654  0.7117  9.2540  0.8873  25.815  1.3785 30.160  1.4710 -4.345329      2.015920  
1 1 1 -22 1   6  o 33.644  1.1608 11.562  0.7808  11.183  1.0974  11.950  1.1113  33.079  1.6588 34.209  1.6243 -1.130001      2.321603  
1 1 1 -22 1   7  o 36.205  1.2240 13.297  0.8819  12.159  1.1779  14.750  1.3302  34.468  1.7087 37.941  1.7530 -3.473148      2.447960  
1 1 1 -22 1   8  o 20.790  1.4165 0.0000  0.0000  ?       ?       4.3917  0.5890  ?       ?      20.790  1.4165 ?              ?         
1 1 1 -22 1   9  o 11.057  1.8325 1.2554  0.4052  1.2554  0.4052  ?       ?       11.057  1.8325 ?       ?      ?              ?         
1 1 1 -22 1   10 o 5.0576  2.2787 0.0000  0.0000  ?       ?       -0.2096 0.4859  ?       ?      5.0576  2.2787 ?              ?         
1 1 1 -22 1   11 o 9.4217  3.4455 0.0000  0.0000  ?       ?       0.8495  0.8471  ?       ?      9.4217  3.4455 ?              ?         
1 1 1 -22 1   12 o 7.0960  1.6149 0.2450  0.3114  -0.2624 0.3971  1.0561  0.5020  4.3626  1.9989 9.8295  2.5370 -5.466887      3.229886  
1 1 1 -22 1   13 o 60.383  2.7396 0.0000  0.0000  ?       ?       39.020  3.3085  ?       ?      60.383  2.7396 ?              ?         
1 1 1 -22 1   14 o 38.572  1.6021 15.687  1.1970  15.904  1.5241  15.337  1.9339  39.164  1.9458 37.981  2.5458 1.183071       3.204266  
1 1 1 -22 1   15 o 14.318  1.5321 1.8906  0.4003  1.3070  0.4780  3.2610  0.7325  10.967  2.2566 17.669  2.0728 -6.701521      3.064142  
1 1 1 -22 1   18 o 8.7120  2.6703 0.0000  0.0000  ?       ?       0.8598  0.5092  ?       ?      8.7120  2.6703 ?              ?         
1 1 1 -22 1   19 o 23.645  1.5171 0.0000  0.0000  ?       ?       5.7993  0.7174  ?       ?      23.645  1.5171 ?              ?         
1 1 1 -22 1   20 o 14.054  1.8976 0.0000  0.0000  ?       ?       2.1024  0.5334  ?       ?      14.054  1.8976 ?              ?         
1 1 1 -22 1   21 o 6.1717  2.8570 0.0000  0.0000  ?       ?       -0.2937 0.8366  ?       ?      6.1717  2.8570 ?              ?         
1 1 1 -22 1   22 o 23.910  1.1363 6.1399  0.5430  6.0821  0.7795  6.1944  0.7570  23.767  1.6398 24.053  1.5736 -0.2863922     2.272670  
1 1 1 -22 1   23 o 4.0545  1.9630 -0.6686 0.4930  -0.6686 0.4930  ?       ?       4.0545  1.9630 ?       ?      ?              ?         
1 1 1 -22 1   24 o 7.6029  2.7325 0.0000  0.0000  ?       ?       0.7128  0.5308  ?       ?      7.6029  2.7325 ?              ?         
1 1 1 -22 1   25 o 12.299  2.3492 1.8327  0.5572  1.8327  0.5572  ?       ?       12.299  2.3492 ?       ?      ?              ?         
1 1 1 -22 1   26 o 13.473  1.6122 2.1060  0.4038  1.0622  0.5242  3.6278  0.6330  8.9280  2.7040 18.019  1.7566 -9.090611      3.224433  
1 1 1 -22 1   27 o 9.2261  1.8233 1.1179  0.3985  0.4546  0.5412  1.9032  0.5889  6.4010  2.6315 12.051  2.5245 -5.650094      3.646603  
1 1 1 -22 1   28 o 11.432  1.7790 1.7206  0.3972  1.9974  0.5650  1.4501  0.5586  12.584  2.3323 10.280  2.6870 2.304257       3.558021  
1 1 1 -22 1   29 o 6.0663  3.0670 -1.9661 1.8306  -1.9661 1.8306  ?       ?       6.0663  3.0670 ?       ?      ?              ?         
1 1 1 -22 2   1  o 18.633  0.9464 3.3510  0.3431  4.6975  0.5543  2.5151  0.4367  21.529  1.2874 15.737  1.3877 5.792846       1.892885  
1 1 1 -22 2   2  o 30.472  1.5415 0.0000  0.0000  ?       ?       9.4605  0.9395  ?       ?      30.472  1.5415 ?              ?         
1 1 1 -22 2   3  o 13.996  1.2149 2.0359  0.3335  2.2106  0.4436  1.8088  0.5058  14.735  1.5052 13.257  1.9076 1.477644       2.429883  
1 1 1 -22 2   5  o 37.245  1.2789 13.976  0.9437  12.465  1.2354  16.094  1.4622  34.888  1.7705 39.601  1.8462 -4.713169      2.557893  
1 1 1 -22 2   6  f 23.493  1.0401 5.6066  0.4884  5.5309  0.6782  5.6882  0.7041  23.333  1.4533 23.653  1.4883 -0.3204021     2.080166  
1 1 1 -22 2   7  o 47.763  1.5296 23.461  1.4549  22.022  1.9502  25.267  2.1847  46.161  2.1124 49.366  2.2128 -3.205788      3.059164  
1 1 1 -22 2   10 o 23.352  1.0566 5.5370  0.4928  5.2207  0.6781  5.8912  0.7176  22.646  1.4971 24.058  1.4913 -1.412039      2.113114  
1 1 1 -22 2   11 o 11.129  2.8144 0.9777  0.7179  2.1832  1.4417  0.5803  0.8278  13.669  4.5267 8.5890  3.3456 5.079703       5.628863  
1 1 1 -22 2   12 o 28.472  1.1162 8.2680  0.6352  8.2528  0.9144  8.2822  0.8830  28.436  1.6078 28.508  1.5487 -0.7139587E-01 2.232326  
1 1 1 -22 2   13 o 11.239  2.4077 0.0000  0.0000  ?       ?       1.3729  0.5255  ?       ?      11.239  2.4077 ?              ?         
1 1 1 -22 2   15 o 29.038  1.4828 8.8110  0.8600  9.2458  1.2094  8.3664  1.2231  29.802  2.0290 28.274  2.1629 1.528498       2.965634  
1 1 1 -22 2   17 o 33.268  1.7011 0.0000  0.0000  ?       ?       11.486  1.1318  ?       ?      33.268  1.7011 ?              ?         
1 1 1 -22 2   18 o 31.739  1.2497 10.390  0.7822  11.511  1.2344  9.6378  1.0110  33.065  1.8666 30.414  1.6621 2.650507       2.499372  
1 1 1 -22 2   20 f 6.0475  1.7479 0.0590  0.3625  -0.3562 0.4913  0.5553  0.5371  4.6598  2.1695 7.4352  2.7412 -2.775413      3.495829  
1 1 1 -22 2   21 f 10.247  2.2512 1.3533  0.7098  -1.0182 1.2699  2.4308  0.8560  6.6524  3.2068 13.841  3.1604 -7.189023      4.502430  
1 1 1 -22 2   22 o 10.929  2.6157 0.0000  0.0000  ?       ?       1.4654  0.5650  ?       ?      10.929  2.6157 ?              ?         
1 1 1 -22 2   23 o 4.5914  1.4902 -0.5967 0.3638  0.1782  0.4801  -1.6419 0.5576  5.7691  2.4322 3.4137  1.7224 2.355479       2.980322  
1 1 1 -22 2   24 o 14.259  1.5277 2.3527  0.4105  3.1302  0.6017  1.6756  0.5615  16.835  1.7869 11.683  2.4783 5.152849       3.055347  
1 1 1 -22 2   25 o 14.603  2.0956 2.4559  0.6120  2.4559  0.6120  ?       ?       14.603  2.0956 ?       ?      ?              ?         
1 1 1 -22 2   26 o 10.242  2.6240 1.3664  0.5399  1.3664  0.5399  ?       ?       10.242  2.6240 ?       ?      ?              ?         
1 1 1 -22 2   27 o 9.2109  1.8493 1.1260  0.3862  0.6131  0.5197  1.7587  0.5772  6.9020  2.6587 11.520  2.5712 -4.617901      3.698641  
1 1 1 -22 2   28 o 6.3814  1.7811 0.2850  0.3814  -0.2790 0.5170  0.9581  0.5649  4.5996  2.1636 8.1631  2.8300 -3.563484      3.562284  
1 1 1 -22 2   29 o 8.3695  3.9820 2.0065  1.8153  2.0065  1.8153  ?       ?       8.3695  3.9820 ?       ?      ?              ?         
1 1 1 -22 3   1  o 9.8233  1.3736 0.9715  0.2624  0.7363  0.3385  1.3257  0.4153  8.2826  2.0514 11.364  1.8273 -3.081440      2.747179  
1 1 1 -22 3   2  o 12.052  1.7460 0.0000  0.0000  ?       ?       1.4880  0.4209  ?       ?      12.052  1.7460 ?              ?         
1 1 1 -22 3   3  o 8.9640  2.1499 0.8641  0.3810  0.8641  0.3810  ?       ?       8.9640  2.1499 ?       ?      ?              ?         
1 1 1 -22 3   4  o 35.706  1.5185 12.319  0.9857  11.230  1.1516  15.305  1.9064  33.148  1.7370 38.264  2.4912 -5.115757      3.036956  
1 1 1 -22 3   6  o 42.778  1.4054 18.807  1.2022  18.584  1.7117  19.024  1.6888  42.513  2.0131 43.043  1.9618 -0.5299225     2.810894  
1 1 1 -22 3   7  o 11.961  1.8005 1.4630  0.4307  1.4630  0.4307  ?       ?       11.961  1.8005 ?       ?      ?              ?         
1 1 1 -22 3   8  o 13.362  1.7220 1.8231  0.4602  1.8231  0.4602  ?       ?       13.362  1.7220 ?       ?      ?              ?         
1 1 1 -22 3   9  o 45.784  1.4979 21.600  1.3699  20.478  1.8818  22.865  1.9980  44.526  2.1131 47.043  2.1236 -2.516308      2.995826  
1 1 1 -22 3   10 o 22.804  1.0688 5.2984  0.4868  5.4463  0.6778  5.1408  0.6997  23.146  1.4642 22.463  1.5574 0.6825981      2.137597  
1 1 1 -22 3   11 o 19.116  2.5428 4.4293  0.8714  3.1400  1.4909  5.0981  1.0738  16.171  4.4655 22.061  2.4338 -5.890137      5.085690  
1 1 1 -22 3   12 o 14.909  1.9293 0.0000  0.0000  ?       ?       2.2884  0.5753  ?       ?      14.909  1.9293 ?              ?         
1 1 1 -22 3   13 o 7.2962  1.5687 0.3409  0.3609  1.1257  0.4590  -0.9305 0.5842  10.199  2.3041 4.3931  2.1293 5.806132       3.137364  
1 1 1 -22 3   14 o 10.941  2.3008 1.2990  0.4875  1.2990  0.4875  ?       ?       10.941  2.3008 ?       ?      ?              ?         
1 1 1 -22 3   15 o 7.2369  2.6246 0.4851  0.4907  0.4851  0.4907  ?       ?       7.2369  2.6246 ?       ?      ?              ?         
1 1 1 -22 3   16 o 28.474  2.1704 0.0000  0.0000  ?       ?       8.5277  1.2360  ?       ?      28.474  2.1704 ?              ?         
1 1 1 -22 3   17 o 28.852  1.1572 8.6150  0.6672  8.4183  0.9555  8.8021  0.9321  28.507  1.6759 29.196  1.5962 -0.6895580     2.314372  
1 1 1 -22 3   18 o 13.284  2.1527 0.0000  0.0000  ?       ?       1.8867  0.5719  ?       ?      13.284  2.1527 ?              ?         
1 1 1 -22 3   19 o 5.7726  2.5176 0.0000  0.0000  ?       ?       0.0046  0.5467  ?       ?      5.7726  2.5176 ?              ?         
1 1 1 -22 3   20 o 15.568  1.4620 2.5570  0.4215  3.8054  0.6486  1.6447  0.5545  19.042  1.7032 12.094  2.3769 6.947404       2.924086  
1 1 1 -22 3   21 o 21.544  2.6037 6.5161  1.0281  3.2118  1.4796  9.6007  1.4296  14.114  4.5859 28.974  2.4671 -14.86014      5.207349  
1 1 1 -22 3   23 o 12.472  2.3866 1.8278  0.5741  1.8278  0.5741  ?       ?       12.472  2.3866 ?       ?      ?              ?         
1 1 1 -22 3   24 o 13.496  2.4060 0.0000  0.0000  ?       ?       2.1984  0.6261  ?       ?      13.496  2.4060 ?              ?         
1 1 1 -22 3   25 f 9.9790  1.7451 1.1934  0.4198  2.1815  0.6134  0.3229  0.5757  13.622  2.2515 6.3360  2.6669 7.286165       3.490209  
1 1 1 -22 3   26 o 9.5526  1.6623 1.0800  0.4063  2.1301  0.5852  0.1025  0.5646  13.432  2.1785 5.6732  2.5114 7.758804       3.324630  
1 1 1 -22 3   28 o 6.3070  2.6240 0.4322  0.5471  0.4322  0.5471  ?       ?       6.3070  2.6240 ?       ?      ?              ?         
1 1 1 -22 3   29 o 8.3355  1.5375 1.1725  0.3478  1.4796  0.3754  -0.6877 0.9238  11.370  1.6508 5.3006  2.5944 6.069845       3.075068  
1 1 1 -22 4   1  o 6.4569  2.4519 0.0000  0.0000  ?       ?       0.3274  0.4371  ?       ?      6.4569  2.4519 ?              ?         
1 1 1 -22 4   2  o 25.612  1.5178 6.6746  0.7775  6.6746  0.7775  ?       ?       25.612  1.5178 ?       ?      ?              ?         
1 1 1 -22 4   3  o 9.3777  1.6850 0.9572  0.3170  1.0440  0.4266  0.8501  0.4738  9.8609  2.2172 8.8946  2.5378 0.9662838      3.369956  
1 1 1 -22 4   4  o 17.348  1.2973 2.8522  0.4285  2.3857  0.5180  3.8637  0.7627  15.296  1.6934 19.401  1.9657 -4.104891      2.594558  
1 1 1 -22 4   5  o 45.085  1.4544 20.836  1.3072  21.763  1.9423  20.069  1.7674  45.963  2.1130 44.206  1.9990 1.756447       2.908726  
1 1 1 -22 4   6  o 24.151  1.0425 5.7865  0.4977  6.8774  0.7781  5.0311  0.6475  26.030  1.4947 22.273  1.4536 3.757502       2.084932  
1 1 1 -22 4   7  o 15.373  1.5821 2.4032  0.4864  2.4032  0.4864  ?       ?       15.373  1.5821 ?       ?      ?              ?         
1 1 1 -22 4   8  o 25.258  1.0823 6.4866  0.5463  6.2907  0.7801  6.6751  0.7652  24.874  1.5682 25.642  1.4920 -0.7686348     2.164576  
1 1 1 -22 4   9  o 41.755  1.3835 17.679  1.1468  16.104  1.5133  19.803  1.7575  39.625  1.9096 43.885  2.0024 -4.260353      2.766929  
1 1 1 -22 4   10 o 20.758  1.6026 0.0000  0.0000  ?       ?       4.3914  0.6653  ?       ?      20.758  1.6026 ?              ?         
1 1 1 -22 4   11 o 9.5523  2.1891 0.5993  0.7248  -3.6176 1.4821  1.9250  0.8310  5.9961  2.9941 13.108  3.1944 -7.112400      4.378248  
1 1 1 -22 4   12 o 7.9349  1.5692 0.0615  0.3780  -0.9915 0.4913  1.5882  0.5916  3.7761  1.8600 12.094  2.5279 -8.317602      3.138487  
1 1 1 -22 4   13 o 21.712  2.4042 0.0000  0.0000  ?       ?       4.9343  1.0440  ?       ?      21.712  2.4042 ?              ?         
1 1 1 -22 4   14 o 23.091  1.1264 5.4499  0.5198  5.1569  0.7222  5.7647  0.7486  22.442  1.6090 23.739  1.5768 -1.296642      2.252781  
1 1 1 -22 4   15 o 5.1763  2.3261 -0.1904 0.5031  -0.1904 0.5031  ?       ?       5.1763  2.3261 ?       ?      ?              ?         
1 1 1 -22 4   16 o 20.696  2.2961 0.0000  0.0000  ?       ?       4.5285  0.9504  ?       ?      20.696  2.2961 ?              ?         
1 1 1 -22 4   17 o 22.765  1.5885 0.0000  0.0000  ?       ?       5.3484  0.7232  ?       ?      22.765  1.5885 ?              ?         
1 1 1 -22 4   18 o 9.2944  2.6508 0.9840  0.5170  0.9840  0.5170  ?       ?       9.2944  2.6508 ?       ?      ?              ?         
1 1 1 -22 4   19 o 21.040  1.2325 4.6310  0.5178  4.8932  0.7583  4.4020  0.7088  21.588  1.7564 20.491  1.7297 1.097698       2.465050  
1 1 1 -22 4   20 f 25.248  1.6842 0.0000  0.0000  ?       ?       6.6848  0.8505  ?       ?      25.248  1.6842 ?              ?         
1 1 1 -22 4   21 o 8.5704  2.6613 0.0963  0.7618  1.9282  1.5652  -0.4725 0.8721  11.090  4.5029 6.0504  2.8379 5.039907       5.322576  
1 1 1 -22 4   22 f 16.156  2.0755 0.0000  0.0000  ?       ?       2.9259  0.6706  ?       ?      16.156  2.0755 ?              ?         
1 1 1 -22 4   23 f 6.7127  2.7646 0.0000  0.0000  ?       ?       0.3663  0.5985  ?       ?      6.7127  2.7646 ?              ?         
1 1 1 -22 4   25 o 9.6070  1.7849 1.1334  0.4296  2.1257  0.6123  0.1720  0.6027  13.196  2.4097 6.0183  2.6339 7.177528       3.569897  
1 1 1 -22 4   26 o 9.6857  2.8436 1.2810  0.5866  1.2810  0.5866  ?       ?       9.6857  2.8436 ?       ?      ?              ?         
1 1 1 -22 4   27 f 8.6891  2.9302 0.0000  0.0000  ?       ?       1.1364  0.6041  ?       ?      8.6891  2.9302 ?              ?         
1 1 1 -22 4   28 o 11.771  2.0309 1.9520  0.3920  1.9064  0.4284  2.1864  0.9722  12.939  1.6555 10.604  3.7091 2.334977       4.061805  
1 1 1 -22 5   1  f 17.375  1.5012 0.0000  0.0000  ?       ?       3.0714  0.5217  ?       ?      17.375  1.5012 ?              ?         
1 1 1 -22 5   2  o 43.317  1.4214 19.254  1.2275  19.972  1.8220  18.657  1.6611  44.018  2.0696 42.616  1.9489 1.402119       2.842748  
1 1 1 -22 5   3  o 21.544  1.1158 4.7232  0.4788  4.1856  0.6693  5.2867  0.6852  20.271  1.6509 22.818  1.5014 -2.546816      2.231512  
1 1 1 -22 5   4  o 14.270  1.5017 1.9841  0.4079  1.7531  0.4945  2.4760  0.7217  13.085  1.8895 15.456  2.3346 -2.370634      3.003444  
1 1 1 -22 5   5  o 34.720  1.2269 12.252  0.8503  11.333  1.1651  13.298  1.2437  33.328  1.7479 36.112  1.7220 -2.784710      2.453725  
1 1 1 -22 5   6  o 12.068  1.4729 1.4572  0.3333  0.7778  0.4299  2.4810  0.5277  8.5332  2.4120 15.604  1.6910 -7.070488      2.945708  
1 1 1 -22 5   7  o 24.458  1.1142 6.0199  0.5412  5.1200  0.7292  7.1233  0.8074  22.431  1.6255 26.485  1.5243 -4.054480      2.228419  
1 1 1 -22 5   8  o 25.232  1.5756 6.4729  0.7951  6.4729  0.7951  ?       ?       25.232  1.5756 ?       ?      ?              ?         
1 1 1 -22 5   9  o 35.819  1.2633 12.773  0.8863  14.784  1.4397  11.545  1.1247  37.983  1.8953 33.656  1.6709 4.326706       2.526643  
1 1 1 -22 5   10 f 25.537  1.2701 6.2829  0.6195  8.0315  1.0900  5.4484  0.7529  27.955  1.9495 23.119  1.6284 4.835617       2.540146  
1 1 1 -22 5   11 o 21.452  2.1967 4.4308  0.8282  6.1332  1.7209  3.9177  0.9447  23.559  3.6522 19.345  2.4419 4.214893       4.393322  
1 1 1 -22 5   12 o 19.611  1.8571 0.0000  0.0000  ?       ?       3.9517  0.7284  ?       ?      19.611  1.8571 ?              ?         
1 1 1 -22 5   13 o 6.0779  1.8920 -0.0951 0.4421  0.2428  0.4941  -1.4514 0.9899  6.3904  2.5565 5.7654  2.7897 0.6249919      3.783929  
1 1 1 -22 5   14 o 26.790  1.1795 7.3609  0.6320  7.3689  0.8959  7.3530  0.8916  26.803  1.6712 26.777  1.6649 0.2629471E-01  2.358946  
1 1 1 -22 5   15 o 19.142  1.8077 3.7814  0.6921  3.7814  0.6921  ?       ?       19.142  1.8077 ?       ?      ?              ?         
1 1 1 -22 5   16 o 14.709  1.8871 2.6692  0.4829  3.1796  0.5900  1.6329  0.8407  17.562  1.6796 11.857  3.3798 5.705871       3.774180  
1 1 1 -22 5   17 o 16.179  1.9992 0.0000  0.0000  ?       ?       2.7516  0.6469  ?       ?      16.179  1.9992 ?              ?         
1 1 1 -22 5   19 o 7.4769  2.6952 0.5697  0.5167  0.5697  0.5167  ?       ?       7.4769  2.6952 ?       ?      ?              ?         
1 1 1 -22 5   20 o 9.1670  2.9353 0.0000  0.0000  ?       ?       0.9812  0.6077  ?       ?      9.1670  2.9353 ?              ?         
1 1 1 -22 5   21 o 8.7841  2.4085 0.7930  0.7583  -1.8798 1.5716  1.6039  0.8657  6.7070  3.3034 10.861  3.5058 -4.154170      4.816927  
1 1 1 -22 5   22 o 14.379  1.6346 2.3593  0.4553  1.9737  0.6023  2.8735  0.6954  12.871  2.4284 15.887  2.1888 -3.015699      3.269238  
1 1 1 -22 5   23 o 22.942  1.8003 0.0000  0.0000  ?       ?       5.7252  0.8260  ?       ?      22.942  1.8003 ?              ?         
1 1 1 -22 5   24 o 7.5418  2.0175 0.5093  0.5275  1.2925  0.6683  -0.7850 0.8592  9.6814  3.0759 5.4021  2.6113 4.279309       4.034907  
1 1 1 -22 5   25 o 8.9293  1.7674 0.8082  0.2632  0.6848  0.2880  1.4332  0.6481  7.6607  1.8892 10.198  2.9875 -2.537271      3.534720  
1 1 1 -22 5   26 o 8.8548  3.0807 1.1279  0.6699  1.1279  0.6699  ?       ?       8.8548  3.0807 ?       ?      ?              ?         
1 1 1 -22 5   27 o 11.920  1.4468 1.5626  0.3449  1.5626  0.3449  ?       ?       11.920  1.4468 ?       ?      ?              ?         
1 1 1 -22 5   28 o 6.9198  1.7715 0.7087  0.3501  0.8770  0.3785  -0.2848 0.9197  8.1554  2.2492 5.6842  2.7374 2.471288       3.542941  
1 1 1 -22 6   1  o 43.580  1.9878 0.0000  0.0000  ?       ?       19.551  1.7326  ?       ?      43.580  1.9878 ?              ?         
1 1 1 -22 6   2  o 27.691  1.5371 0.0000  0.0000  ?       ?       7.7937  0.8513  ?       ?      27.691  1.5371 ?              ?         
1 1 1 -22 6   3  o 26.386  1.1975 7.1055  0.6185  7.0505  0.9778  7.1422  0.7986  26.248  1.8626 26.524  1.5055 -0.2751446     2.395001  
1 1 1 -22 6   4  o 27.497  1.4216 7.4278  0.7520  6.6213  0.9246  9.0037  1.2925  25.454  1.8162 29.540  2.1877 -4.085598      2.843298  
1 1 1 -22 6   5  o 5.1301  2.3523 0.0000  0.0000  ?       ?       -0.3645 0.5510  ?       ?      5.1301  2.3523 ?              ?         
1 1 1 -22 6   6  o 32.615  1.1949 10.840  0.7788  10.786  1.1226  10.890  1.0813  32.523  1.7258 32.706  1.6531 -0.1824646     2.389765  
1 1 1 -22 6   7  o 19.797  1.2066 3.9663  0.4754  4.5675  0.7032  3.4603  0.6451  21.179  1.6601 18.415  1.7516 2.763514       2.413295  
1 1 1 -22 6   8  o 19.838  1.7226 0.0000  0.0000  ?       ?       4.0138  0.6835  ?       ?      19.838  1.7226 ?              ?         
1 1 1 -22 6   9  o 43.725  2.0212 0.0000  0.0000  ?       ?       19.655  1.7676  ?       ?      43.725  2.0212 ?              ?         
1 1 1 -22 6   10 o 24.550  1.3069 6.1541  0.6256  6.2824  1.0069  6.0733  0.7984  24.693  2.0388 24.407  1.6356 0.2859383      2.613775  
1 1 1 -22 6   11 o 24.458  2.7327 7.4159  1.1749  3.4071  1.7209  10.916  1.6079  16.658  4.8642 32.258  2.4923 -15.59923      5.465492  
1 1 1 -22 6   12 o 25.937  1.2374 6.4955  0.6232  8.9418  1.0359  5.1082  0.7801  29.543  1.7533 22.331  1.7467 7.211555       2.474853  
1 1 1 -22 6   13 o 9.1727  1.8243 -0.3783 0.4783  -1.4863 0.5659  2.3913  0.8947  3.7019  1.8488 14.643  3.1455 -10.94150      3.648602  
1 1 1 -22 6   14 o 13.275  1.6155 1.8243  0.4618  4.1914  0.7074  0.0663  0.6097  20.185  1.7524 6.3652  2.7144 13.81958       3.230975  
1 1 1 -22 6   15 o 8.0199  2.1138 0.1690  0.4965  -0.4445 0.6169  1.2973  0.8366  5.2929  2.4514 10.747  3.4442 -5.454054      4.227531  
1 1 1 -22 6   16 o 29.933  1.7346 0.0000  0.0000  ?       ?       9.2629  1.0384  ?       ?      29.933  1.7346 ?              ?         
1 1 1 -22 6   17 o 11.078  2.7527 1.3978  0.6080  1.3978  0.6080  ?       ?       11.078  2.7527 ?       ?      ?              ?         
1 1 1 -22 6   18 o 17.159  1.9772 0.0000  0.0000  ?       ?       3.1217  0.6786  ?       ?      17.159  1.9772 ?              ?         
1 1 1 -22 6   19 o 5.9492  2.6030 -0.0018 0.5883  -0.0018 0.5883  ?       ?       5.9492  2.6030 ?       ?      ?              ?         
1 1 1 -22 6   21 o 25.291  1.5386 7.2428  0.7479  7.5354  0.9536  6.7754  1.2053  26.382  1.8073 24.200  2.4904 2.182251       3.077108  
1 1 1 -22 6   23 o 8.9086  1.2640 1.2623  0.2917  1.8392  0.3303  -0.7807 0.6215  13.274  1.2441 4.5438  2.2007 8.729738       2.527998  
1 1 1 -22 6   24 o 13.699  2.1903 2.5275  0.5746  2.5204  0.7318  2.5390  0.9278  14.160  2.6813 13.239  3.4642 0.9209576      4.380636  
1 1 1 -22 6   25 o 17.697  1.2034 3.2986  0.4259  3.2986  0.4259  ?       ?       17.697  1.2034 ?       ?      ?              ?         
1 1 1 -22 6   26 o 20.597  1.5388 4.6358  0.6339  4.6358  0.6339  ?       ?       20.597  1.5388 ?       ?      ?              ?         
1 1 1 -22 6   27 o 10.883  2.9362 0.0000  0.0000  ?       ?       1.6902  0.6539  ?       ?      10.883  2.9362 ?              ?         
1 1 1 -22 7   1  f 35.108  1.1589 12.588  0.8114  12.894  1.1150  12.243  1.1831  35.592  1.5663 34.624  1.7085 0.9676399      2.317871  
1 1 1 -22 7   2  o 22.193  0.9898 5.1194  0.4223  5.5452  0.5424  4.4643  0.6728  23.441  1.1570 20.945  1.6062 2.496267       1.979537  
1 1 1 -22 7   3  o 19.584  1.6942 3.9089  0.6636  3.9089  0.6636  ?       ?       19.584  1.6942 ?       ?      ?              ?         
1 1 1 -22 7   4  o 12.912  1.7502 1.4069  0.4172  0.7958  0.4886  3.0505  0.8013  8.6657  2.6076 17.158  2.3351 -8.492028      3.500302  
1 1 1 -22 7   5  o 16.748  1.3093 2.7682  0.4262  1.9968  0.5533  3.8943  0.6685  13.950  1.9831 19.546  1.7102 -5.595325      2.618656  
1 1 1 -22 7   6  o 20.757  1.1269 4.3759  0.4670  4.2989  0.6388  4.4643  0.6843  20.570  1.5527 20.945  1.6336 -0.3744793     2.253768  
1 1 1 -22 7   8  o 31.350  1.2419 10.012  0.7752  10.238  1.1568  9.8280  1.0444  31.644  1.8279 31.056  1.6815 0.5880833      2.483719  
1 1 1 -22 7   9  o 29.295  1.6673 0.0000  0.0000  ?       ?       8.7477  0.9768  ?       ?      29.295  1.6673 ?              ?         
1 1 1 -22 7   10 o 28.966  2.3529 10.508  1.0254  6.6189  2.0057  11.884  1.1932  23.847  4.3681 34.086  1.7503 -10.23919      4.705747  
1 1 1 -22 7   11 o 41.434  2.2209 18.579  1.8227  18.016  2.7431  19.024  2.4389  40.636  3.3752 42.233  2.8875 -1.596786      4.441755  
1 1 1 -22 7   12 o 35.312  1.3256 12.827  0.9352  12.543  1.3438  13.093  1.3024  34.907  1.9248 35.717  1.8232 -0.8096313     2.651186  
1 1 1 -22 7   13 o 10.790  2.0593 1.3703  0.5270  2.0581  0.6666  0.2231  0.8608  13.801  2.5075 7.7799  3.2673 6.020837       4.118565  
1 1 1 -22 7   14 o 22.330  1.0580 4.9242  0.4344  4.6788  0.5150  5.5286  0.8084  21.483  1.1986 23.178  1.7438 -1.694572      2.116059  
1 1 1 -22 7   15 o 35.401  1.7881 13.326  1.2650  14.054  1.8128  12.634  1.7661  36.374  2.4920 34.428  2.5649 1.946247       3.576105  
1 1 1 -22 7   16 o 18.655  1.2828 4.0516  0.4188  5.0555  0.5305  2.3903  0.6825  22.299  1.1895 15.011  2.2732 7.288747       2.565631  
1 1 1 -22 7   17 o 10.013  3.0025 0.0000  0.0000  ?       ?       1.1551  0.6486  ?       ?      10.013  3.0025 ?              ?         
1 1 1 -22 7   18 o 4.2120  2.0866 0.0000  0.0000  ?       ?       -1.3825 0.6583  ?       ?      4.2120  2.0866 ?              ?         
1 1 1 -22 7   19 o 10.403  1.5372 1.6138  0.3082  2.0423  0.3523  0.2162  0.6362  14.113  1.2480 6.6927  2.8097 7.420754       3.074361  
1 1 1 -22 7   21 o 20.929  1.5068 4.6465  0.5423  4.4107  0.6203  5.4103  1.1166  20.400  1.5204 21.457  2.6020 -1.056162      3.013614  
1 1 1 -22 7   22 o 16.322  1.1397 2.7625  0.3721  2.7625  0.3721  ?       ?       16.322  1.1397 ?       ?      ?              ?         
1 1 1 -22 7   23 o 17.006  1.4087 3.6156  0.3978  4.4690  0.5013  2.1636  0.6538  20.681  1.2119 13.332  2.5434 7.348903       2.817374  
1 1 1 -22 7   24 o 7.0053  2.1360 0.3733  0.5308  0.2051  0.6767  0.6424  0.8560  6.3442  2.7836 7.6663  3.2406 -1.322143      4.271965  
1 1 1 -22 7   25 o 3.7554  1.8896 0.0000  0.0000  ?       ?       -1.5401 0.6306  ?       ?      3.7554  1.8896 ?              ?         
1 1 1 -22 7   28 o 10.409  1.9467 1.3167  0.3902  1.3167  0.3902  ?       ?       10.409  1.9467 ?       ?      ?              ?         
1 1 1 -22 8   1  o 44.873  1.4461 19.973  1.2690  24.629  2.0792  17.209  1.6020  48.830  2.1290 40.917  1.9576 7.912540       2.892243  
1 1 1 -22 8   3  o 24.486  1.5399 5.5837  0.7127  9.1812  1.2320  3.7741  0.8737  29.877  2.0617 19.094  2.2880 10.78268       3.079841  
1 1 1 -22 8   4  o 22.999  1.4118 6.1188  0.5681  7.9180  0.7314  3.3820  0.9020  27.980  1.3069 18.018  2.5030 9.961901       2.823627  
1 1 1 -22 8   5  o 7.3422  2.7624 0.0000  0.0000  ?       ?       0.4405  0.5510  ?       ?      7.3422  2.7624 ?              ?         
1 1 1 -22 8   6  o 26.223  1.0346 6.9345  0.5264  6.8129  0.6654  7.1379  0.8605  25.960  1.2817 26.485  1.6244 -0.5252934     2.069160  
1 1 1 -22 8   7  o 13.131  1.2396 1.5691  0.2495  1.4737  0.2720  2.0746  0.6262  12.088  1.1252 14.174  2.2092 -2.085331      2.479221  
1 1 1 -22 8   8  o 24.201  1.0794 6.1007  0.5043  6.6604  0.6535  5.2769  0.7928  25.666  1.2731 22.736  1.7435 2.929575       2.158869  
1 1 1 -22 8   9  o 10.178  1.3539 1.0495  0.2756  1.0495  0.2756  ?       ?       10.178  1.3539 ?       ?      ?              ?         
1 1 1 -22 8   10 o 32.748  1.3512 10.966  0.8685  11.351  1.3756  10.710  1.1200  33.143  2.0752 32.352  1.7310 0.7907181      2.702358  
1 1 1 -22 8   11 f 22.969  1.5895 5.8217  0.6825  7.1828  0.9020  3.9984  1.0440  26.495  1.7022 19.442  2.6848 7.052549       3.178938  
1 1 1 -22 8   12 o 6.8809  1.7044 0.4598  0.2387  0.5057  0.2557  0.1476  0.6670  6.8964  1.8249 6.8655  2.8793 0.3091288E-01  3.408867  
1 1 1 -22 8   13 o 31.230  1.1724 10.065  0.7261  11.249  1.0113  8.8050  1.0432  33.198  1.5232 29.261  1.7826 3.936298       2.344703  
1 1 1 -22 8   14 o 15.579  1.5991 3.1802  0.3857  4.0150  0.4685  1.4244  0.6795  19.904  1.1770 11.254  2.9737 8.650016       3.198107  
1 1 1 -22 8   15 o 11.158  2.2984 1.4649  0.5504  1.6757  0.6888  1.0924  0.9157  12.207  2.8668 10.109  3.5934 2.098413       4.596842  
1 1 1 -22 8   16 o 17.227  1.1005 3.0124  0.3792  3.0124  0.3792  ?       ?       17.227  1.1005 ?       ?      ?              ?         
1 1 1 -22 8   17 o 19.133  1.1185 3.8099  0.3852  3.8325  0.4563  3.7540  0.7184  19.382  1.1772 18.884  1.9022 0.4981956      2.237000  
1 1 1 -22 8   18 o 15.944  1.5181 3.2383  0.3842  4.0463  0.4731  1.6730  0.6585  19.890  1.1893 11.999  2.7936 7.890294       3.036251  
1 1 1 -22 8   19 o 5.9572  2.6440 0.0000  0.0000  ?       ?       -0.0752 0.6313  ?       ?      5.9572  2.6440 ?              ?         
1 1 1 -22 8   20 o 14.229  1.6734 1.7752  0.3045  1.6168  0.3214  3.1650  0.9520  12.478  1.2880 15.980  3.0890 -3.501797      3.346797  
1 1 1 -22 8   21 o 18.992  1.2018 4.0674  0.4125  4.3877  0.5025  3.4060  0.7222  20.528  1.2240 17.456  2.0687 3.071709       2.403644  
1 1 1 -22 8   22 o 8.3402  1.6303 0.2902  0.2662  -0.0281 0.2909  1.9268  0.6596  4.1347  1.8196 12.546  2.7057 -8.410906      3.260641  
1 1 1 -22 8   23 o 24.516  1.1835 6.7065  0.5631  7.5496  0.7500  5.6171  0.8525  26.624  1.4085 22.408  1.9023 4.216072       2.366962  
1 1 1 -22 8   24 o 4.0535  2.0212 0.0000  0.0000  ?       ?       -1.3838 0.6635  ?       ?      4.0535  2.0212 ?              ?         
1 1 1 -22 8   25 o 9.0418  3.0558 0.0000  0.0000  ?       ?       1.1680  0.6570  ?       ?      9.0418  3.0558 ?              ?         
1 1 1 -22 8   26 o 12.210  1.4592 1.6405  0.3563  1.6405  0.3563  ?       ?       12.210  1.4592 ?       ?      ?              ?         
1 1 1 -22 8   27 o 5.6930  1.8065 0.2118  0.3586  0.2850  0.3860  -0.2490 0.9681  5.4593  2.2297 5.9266  2.8430 -0.4672475     3.613052  
1 1 1 -22 8   28 o 5.4156  2.1808 0.3033  0.3630  0.3033  0.3630  ?       ?       5.4156  2.1808 ?       ?      ?              ?         
1 1 1 -22 9   3  o 21.176  1.4730 4.4963  0.6030  4.1735  0.7503  5.0852  1.0133  20.193  1.8578 22.159  2.2864 -1.966171      2.946059  
1 1 1 -22 9   4  o 50.755  1.5975 26.648  1.6208  26.712  2.2585  26.579  2.3275  50.847  2.2209 50.663  2.2970 0.1840324      3.195089  
1 1 1 -22 9   5  o 16.357  1.2030 2.8859  0.3222  3.0213  0.3683  2.4452  0.6646  17.316  1.0636 15.398  2.1581 1.918305       2.405989  
1 1 1 -22 9   6  o 58.805  1.8499 36.101  2.1729  37.683  3.1724  34.703  2.9823  59.987  2.6442 57.622  2.5879 2.365826       3.699840  
1 1 1 -22 9   7  o 20.972  1.0979 4.6345  0.4287  4.9803  0.5308  3.9857  0.7271  22.208  1.1951 19.736  1.8421 2.472311       2.195803  
1 1 1 -22 9   8  o 18.422  1.1287 3.5454  0.3681  3.6588  0.4342  3.2559  0.6937  19.040  1.1402 17.804  1.9482 1.235262       2.257385  
1 1 1 -22 9   9  o 27.689  1.0963 7.8229  0.5876  7.8724  0.7447  7.7413  0.9564  27.869  1.3361 27.508  1.7385 0.3605232      2.192612  
1 1 1 -22 9   10 f 27.363  1.5087 7.8276  0.7886  8.0041  0.9875  7.5168  1.3102  27.944  1.7669 26.782  2.4460 1.161804       3.017472  
1 1 1 -22 9   11 o 30.218  1.1469 9.4100  0.6856  10.173  0.9308  8.5046  1.0138  31.625  1.4716 28.811  1.7594 2.813934       2.293719  
1 1 1 -22 9   12 o 14.415  1.6084 3.0492  0.4250  4.7499  0.5381  0.2293  0.6929  21.655  1.2425 7.1753  2.9672 14.47966       3.216839  
1 1 1 -22 9   13 o 19.835  1.2457 4.3613  0.4397  4.8815  0.5356  3.2856  0.7702  21.939  1.2206 17.732  2.1718 4.206865       2.491311  
1 1 1 -22 9   14 o 14.835  2.0516 2.7039  0.6423  4.5519  0.8778  0.5743  0.9423  20.883  2.1017 8.7869  3.5241 12.09570       4.103188  
1 1 1 -22 9   15 o 35.625  1.6314 13.079  1.1624  13.079  1.1624  ?       ?       35.625  1.6314 ?       ?      ?              ?         
1 1 1 -22 9   16 o 19.970  1.1717 4.0609  0.4680  4.0609  0.4680  ?       ?       19.970  1.1717 ?       ?      ?              ?         
1 1 1 -22 9   17 o 9.6472  1.7107 1.0416  0.2597  1.0565  0.2804  0.9517  0.6888  10.129  1.3839 9.1655  3.1289 0.9635153      3.421314  
1 1 1 -22 9   18 o 15.343  1.2380 2.4125  0.3799  2.4125  0.3799  ?       ?       15.343  1.2380 ?       ?      ?              ?         
1 1 1 -22 9   19 o 27.055  1.1974 7.5984  0.6303  10.304  0.9498  5.4689  0.8426  31.440  1.5104 22.669  1.8585 8.770430       2.394880  
1 1 1 -22 9   20 o 3.1294  1.5234 -0.4907 0.3049  -0.4907 0.3049  ?       ?       3.1294  1.5234 ?       ?      ?              ?         
1 1 1 -22 9   21 o 7.0180  1.6864 0.5833  0.2591  0.6391  0.2833  0.2970  0.6415  7.4699  1.8928 6.5660  2.7917 0.9038649      3.372886  
1 1 1 -22 9   22 o 33.086  1.2605 11.937  0.8321  12.893  1.1812  10.996  1.1723  34.508  1.7115 31.664  1.8511 2.844030       2.521086  
1 1 1 -22 9   23 o 13.015  2.0152 2.3781  0.6589  4.2348  0.9101  0.3324  0.9552  18.816  2.4182 7.2132  3.2242 11.60321       4.030308  
1 1 1 -22 9   25 f 18.685  1.1623 3.1235  0.3662  2.5745  0.4071  5.4535  0.8386  15.534  1.3102 21.836  1.9201 -6.302300      2.324527  
1 1 1 -22 9   26 o 25.696  1.4483 7.2207  0.7443  7.2207  0.7443  ?       ?       25.696  1.4483 ?       ?      ?              ?         
1 1 1 -22 9   27 o 12.394  2.0175 2.6630  0.4970  2.9811  0.5685  1.6313  1.0238  15.971  1.7797 8.8183  3.6212 7.152376       4.034941  
1 1 1 -22 10  1  o 13.304  1.2703 1.4919  0.2821  1.2709  0.3126  2.4598  0.6543  11.190  1.3970 15.418  2.1220 -4.228274      2.540581  
1 1 1 -22 10  2  o 33.565  1.4904 10.914  0.9297  13.627  1.7289  9.8111  1.1028  36.165  2.3904 30.965  1.7807 5.199810       2.980715  
1 1 1 -22 10  3  o 34.984  1.4724 12.733  0.9459  12.929  1.1390  12.295  1.6983  35.637  1.5980 34.330  2.4735 1.307140       2.944776  
1 1 1 -22 10  4  o 40.584  1.3291 16.807  1.0766  18.230  1.5801  15.574  1.4708  42.185  1.8728 38.984  1.8864 3.201557       2.658213  
1 1 1 -22 10  5  o 41.823  1.3598 17.863  1.1349  19.423  1.6678  16.518  1.5489  43.520  1.9161 40.126  1.9300 3.394138       2.719665  
1 1 1 -22 10  6  o 19.333  1.1265 3.7713  0.4356  3.7713  0.4356  ?       ?       19.333  1.1265 ?       ?      ?              ?         
1 1 1 -22 10  7  o 38.919  1.2927 15.491  1.0047  16.706  1.4499  14.368  1.3935  40.402  1.7944 37.435  1.8612 2.966629       2.585345  
1 1 1 -22 10  8  o 17.350  1.1486 2.7739  0.3275  2.5729  0.3644  3.6185  0.7471  15.961  1.1417 18.739  1.9935 -2.778065      2.297272  
1 1 1 -22 10  9  o 25.641  1.1018 6.5720  0.5289  6.3412  0.6387  7.0757  0.9435  25.019  1.2765 26.263  1.7963 -1.243986      2.203652  
1 1 1 -22 10  10 o 43.201  2.0527 19.053  1.7297  24.099  2.8601  16.144  2.1719  47.406  3.0165 38.996  2.7847 8.410603       4.105399  
1 1 1 -22 10  11 o 24.769  1.1116 6.1126  0.5087  5.8873  0.6071  6.6433  0.9319  24.109  1.2590 25.430  1.8323 -1.320803      2.223182  
1 1 1 -22 10  12 o 13.650  1.9653 1.8023  0.3173  1.7499  0.3323  2.3445  1.0682  13.131  1.2654 14.169  3.7214 -1.037424      3.930691  
1 1 1 -22 10  13 o 28.377  1.2027 8.4098  0.6680  10.183  0.9351  6.5619  0.9545  31.575  1.4808 25.178  1.8956 6.396772       2.405402  
1 1 1 -22 10  14 o 31.530  1.7673 10.540  1.1019  10.165  1.4441  11.061  1.7047  30.995  2.3297 32.066  2.6582 -1.071407      3.534585  
1 1 1 -22 10  15 o 3.9901  1.7649 -0.0720 0.2781  -0.0720 0.2781  ?       ?       3.9901  1.7649 ?       ?      ?              ?         
1 1 1 -22 10  17 o 33.124  1.2390 11.568  0.8159  12.204  1.1173  10.842  1.1942  34.205  1.6332 32.042  1.8635 2.163521       2.477921  
1 1 1 -22 10  18 o 18.756  1.1688 3.5979  0.4384  3.5979  0.4384  ?       ?       18.756  1.1688 ?       ?      ?              ?         
1 1 1 -22 10  20 o 25.313  1.3173 6.4651  0.6248  10.743  1.0341  4.0059  0.7840  31.667  1.6328 18.960  2.0677 12.70696       2.634613  
1 1 1 -22 10  21 o 15.846  1.3440 2.8033  0.3740  2.8685  0.4407  2.6354  0.7074  16.542  1.3320 15.149  2.3347 1.392846       2.687996  
1 1 1 -22 10  22 o 20.802  2.0374 0.0000  0.0000  ?       ?       4.8996  0.8476  ?       ?      20.802  2.0374 ?              ?         
1 1 1 -22 10  23 o 9.2236  1.9398 0.5429  0.5495  2.5607  0.8382  -0.9775 0.7276  13.738  3.1210 4.7090  2.3043 9.029192       3.879530  
1 1 1 -22 10  24 o 23.639  1.3133 5.9527  0.6209  5.9527  0.6209  ?       ?       23.639  1.3133 ?       ?      ?              ?         
1 1 1 -22 10  25 o 20.733  1.6577 5.1617  0.6613  5.9734  1.1190  4.7261  0.8198  21.477  2.6052 19.989  2.0505 1.487312       3.315371  
1 1 1 -22 10  26 o 24.078  1.4023 6.5362  0.6623  8.1969  1.0714  5.5092  0.8426  26.378  2.0309 21.778  1.9344 4.599594       2.804693  
1 1 1 -22 10  27 o 6.2353  1.7519 0.4257  0.4063  0.7994  0.4425  -1.5773 1.0246  7.5770  2.5079 4.8935  2.4467 2.683473       3.503726  
1 1 1 -22 11  1  o 11.517  1.5525 1.1934  0.2847  1.0594  0.3146  1.8014  0.6699  10.196  1.5426 12.839  2.6946 -2.642937      3.104961  
1 1 1 -22 11  2  o 17.210  1.8955 2.9351  0.6742  7.4813  1.0859  0.0836  0.8600  26.928  2.0164 7.4921  3.2104 19.43604       3.791054  
1 1 1 -22 11  3  o 11.106  1.2070 1.9808  0.3456  3.2292  0.4046  -1.3875 0.6646  17.883  1.1312 4.3280  2.1325 13.55536       2.413965  
1 1 1 -22 11  4  o 14.250  1.3016 1.8514  0.2911  1.7246  0.3192  2.4781  0.7098  13.060  1.2221 15.439  2.2985 -2.379968      2.603254  
1 1 1 -22 11  5  o 7.2920  2.9610 0.0000  0.0000  ?       ?       0.2871  0.6769  ?       ?      7.2920  2.9610 ?              ?         
1 1 1 -22 11  6  o 41.523  1.3622 17.740  1.1286  17.851  1.5471  17.614  1.6500  41.704  1.8549 41.343  1.9955 0.3609161      2.724487  
1 1 1 -22 11  7  o 56.220  1.8013 32.057  1.9762  38.718  3.2592  28.184  2.4851  60.513  2.6930 51.926  2.3929 8.587029       3.602547  
1 1 1 -22 11  8  o 24.273  1.2995 5.9717  0.6308  5.9717  0.6308  ?       ?       24.273  1.2995 ?       ?      ?              ?         
1 1 1 -22 11  9  o 19.881  1.4957 2.9456  0.4327  2.5212  0.4611  6.0791  1.2529  15.745  1.4642 24.016  2.6085 -8.271297      2.991364  
1 1 1 -22 11  10 o 18.931  1.2018 3.5925  0.3930  3.5195  0.4515  3.8205  0.7979  18.649  1.2106 19.212  2.0766 -0.5628014     2.403668  
1 1 1 -22 11  11 o 32.867  1.2392 10.777  0.8002  14.089  1.2488  8.4697  1.0423  37.059  1.6849 28.675  1.8175 8.384611       2.478305  
1 1 1 -22 11  13 o 33.328  1.7900 11.832  1.1870  11.731  1.5982  11.957  1.7725  33.273  2.4017 33.384  2.6547 -0.1112061     3.579945  
1 1 1 -22 11  14 o 6.5015  1.7973 -0.0673 0.2635  -0.2309 0.2834  0.9779  0.7162  3.5667  1.6556 9.4364  3.1905 -5.869698      3.594507  
1 1 1 -22 11  15 o 9.4900  3.1759 0.0000  0.0000  ?       ?       1.0173  0.7097  ?       ?      9.4900  3.1759 ?              ?         
1 1 1 -22 11  16 o 35.588  1.3215 12.727  0.9179  16.976  1.5000  10.183  1.1607  40.110  1.8698 31.067  1.8680 9.043404       2.643029  
1 1 1 -22 11  17 o 19.568  1.2232 4.2767  0.4319  4.7774  0.5313  3.3004  0.7419  21.594  1.2302 17.543  2.1145 4.051525       2.446324  
1 1 1 -22 11  18 o 6.2890  1.5128 0.4350  0.2586  0.6362  0.2807  -0.6922 0.6643  7.5857  1.8616 4.9923  2.3852 2.593325       3.025666  
1 1 1 -22 11  19 o 20.049  1.8527 5.0316  0.6224  5.5830  0.7537  3.8492  1.1037  22.851  1.6492 17.246  3.3182 5.605185       3.705449  
1 1 1 -22 11  20 o 6.7670  2.1749 0.5273  0.3334  0.5273  0.3334  ?       ?       6.7670  2.1749 ?       ?      ?              ?         
1 1 1 -22 11  21 o 13.159  1.7516 2.5325  0.3915  3.0808  0.4614  1.1231  0.7397  17.120  1.3474 9.1983  3.2337 7.922156       3.503155  
1 1 1 -22 11  22 f 5.6681  1.9063 -0.6498 0.6243  -0.0373 0.7833  -1.7160 1.0335  6.1808  2.8218 5.1554  2.5638 1.025378       3.812572  
1 1 1 -22 11  23 o 6.6987  2.1338 0.5331  0.3215  0.5331  0.3215  ?       ?       6.6987  2.1338 ?       ?      ?              ?         
1 1 1 -22 11  24 f 23.315  1.3903 5.8422  0.6483  5.8422  0.6483  ?       ?       23.315  1.3903 ?       ?      ?              ?         
1 1 1 -22 11  26 o 6.8236  2.0816 0.4778  0.3940  0.3490  0.4278  1.1981  1.0117  5.7184  2.3432 7.9289  3.4411 -2.210448      4.163149  
1 1 1 -22 12  1  o 22.812  1.7174 5.5698  0.7613  6.7705  1.0529  4.2542  1.1021  25.593  2.0569 20.032  2.7508 5.561594       3.434819  
1 1 1 -22 12  2  o 21.426  1.2180 4.6451  0.5219  4.6451  0.5219  ?       ?       21.426  1.2180 ?       ?      ?              ?         
1 1 1 -22 12  3  o 3.1114  1.4913 -0.3653 0.2649  -0.3653 0.2649  ?       ?       3.1114  1.4913 ?       ?      ?              ?         
1 1 1 -22 12  5  o 21.624  1.1946 4.7294  0.5166  4.7294  0.5166  ?       ?       21.624  1.1946 ?       ?      ?              ?         
1 1 1 -22 12  6  o 43.132  1.4249 18.907  1.2190  21.755  1.8755  16.824  1.6041  45.881  2.0439 40.384  1.9860 5.496830       2.849854  
1 1 1 -22 12  7  o 30.824  1.1973 9.7151  0.7260  9.7020  0.9454  9.7341  1.1335  30.861  1.5316 30.787  1.8408 0.7414055E-01  2.394675  
1 1 1 -22 12  8  o 15.149  1.9867 3.1110  0.4693  3.6225  0.5364  1.4417  0.9689  18.882  1.4202 11.415  3.7110 7.466830       3.973497  
1 1 1 -22 12  9  o 11.274  3.6406 1.4127  0.9335  1.4127  0.9335  ?       ?       11.274  3.6406 ?       ?      ?              ?         
1 1 1 -22 12  10 o 9.3590  1.8788 0.7240  0.2847  0.6052  0.3081  1.4165  0.7439  7.5084  2.0110 11.210  3.1742 -3.701100      3.757655  
1 1 1 -22 12  11 f 58.933  1.9236 36.491  2.2360  41.779  3.5366  32.970  2.8860  62.239  2.8411 55.627  2.5940 6.611336       3.847220  
1 1 1 -22 12  12 o 12.160  1.6000 2.5943  0.4376  3.4006  0.4792  -1.4611 1.0746  18.281  1.3106 6.0386  2.9193 12.24195       3.199979  
1 1 1 -22 12  13 o 6.9071  2.0830 0.1168  0.3049  0.0665  0.3193  0.6376  1.0270  4.7809  1.9978 9.0333  3.6557 -4.252389      4.165956  
1 1 1 -22 12  15 o 13.275  1.6536 2.6479  0.3910  3.6195  0.4717  0.5153  0.6988  18.798  1.2546 7.7522  3.0600 11.04626       3.307162  
1 1 1 -22 12  16 o 34.098  1.2604 12.106  0.8550  13.929  1.2779  10.629  1.1503  36.425  1.7541 31.771  1.8104 4.654390       2.520760  
1 1 1 -22 12  17 f 7.3570  1.3214 0.6578  0.2947  1.1323  0.3273  -1.3762 0.6777  10.418  1.5707 4.2958  2.1254 6.122539       2.642846  
1 1 1 -22 12  18 o 23.256  1.4857 5.9092  0.6334  5.7984  0.7581  6.1655  1.1529  23.350  1.6234 23.162  2.4888 0.1879196      2.971467  
1 1 1 -22 12  20 o 8.1215  1.6533 0.0806  0.2684  -0.2408 0.2897  2.0250  0.7126  3.5136  1.6458 12.729  2.8679 -9.215728      3.306607  
1 1 1 -22 12  21 o 7.4296  2.0522 0.6493  0.3148  0.6493  0.3148  ?       ?       7.4296  2.0522 ?       ?      ?              ?         
1 1 1 -22 12  22 o 16.360  1.2832 2.8276  0.4198  2.8276  0.4198  ?       ?       16.360  1.2832 ?       ?      ?              ?         
1 1 1 -22 12  23 o 12.091  3.0650 0.0000  0.0000  ?       ?       2.0417  0.7425  ?       ?      12.091  3.0650 ?              ?         
1 1 1 -22 12  24 o 12.774  3.0440 0.0000  0.0000  ?       ?       2.3444  0.7677  ?       ?      12.774  3.0440 ?              ?         
1 1 1 -22 12  26 o 8.2484  2.4537 0.9335  0.4343  0.9335  0.4343  ?       ?       8.2484  2.4537 ?       ?      ?              ?         
1 1 1 -22 13  1  o 39.391  1.6468 16.417  1.2010  16.826  1.4606  15.563  2.1105  40.490  1.8036 38.291  2.7559 2.198593       3.293628  
1 1 1 -22 13  2  o 8.1726  1.4992 0.8974  0.2794  1.1533  0.3034  -0.5328 0.7172  10.654  1.4238 5.6914  2.6387 4.962369       2.998330  
1 1 1 -22 13  3  o 18.968  1.2068 3.6392  0.4578  3.6392  0.4578  ?       ?       18.968  1.2068 ?       ?      ?              ?         
1 1 1 -22 13  4  o 5.2164  1.6703 -0.5702 0.2694  -0.7420 0.2920  0.4131  0.6984  2.7129  1.3510 7.7200  3.0553 -5.007097      3.340649  
1 1 1 -22 13  5  o 8.0605  1.8097 0.3356  0.2482  0.1901  0.2652  1.3644  0.7051  5.0327  1.9100 11.088  3.0744 -6.055447      3.619423  
1 1 1 -22 13  7  o 15.591  1.2458 2.4618  0.3885  2.4618  0.3885  ?       ?       15.591  1.2458 ?       ?      ?              ?         
1 1 1 -22 13  8  f 22.936  1.9248 6.0431  0.7699  8.4793  1.0609  3.3328  1.1190  28.688  1.8491 17.183  3.3764 11.50420       3.849569  
1 1 1 -22 13  9  o 26.872  1.5513 6.6810  0.7682  10.004  1.4829  5.4619  0.8982  30.789  2.4081 22.955  1.9564 7.833754       3.102632  
1 1 1 -22 13  10 o 31.565  1.2087 10.333  0.7562  11.310  1.0393  9.2336  1.1024  33.236  1.5635 29.894  1.8438 3.341547       2.417441  
1 1 1 -22 13  11 o 41.213  1.9160 17.634  1.5793  17.634  1.5793  ?       ?       41.213  1.9160 ?       ?      ?              ?         
1 1 1 -22 13  12 o 12.427  2.2134 1.8550  0.6884  3.0424  0.8915  0.1010  1.0835  16.754  2.6605 8.0988  3.5381 8.655633       4.426758  
1 1 1 -22 13  13 o 7.9379  1.9500 0.6870  0.3077  0.6870  0.3077  ?       ?       7.9379  1.9500 ?       ?      ?              ?         
1 1 1 -22 13  14 o 14.448  2.6089 0.0000  0.0000  ?       ?       2.3537  0.7263  ?       ?      14.448  2.6089 ?              ?         
1 1 1 -22 13  15 o 13.016  2.9978 0.0000  0.0000  ?       ?       1.9990  0.7648  ?       ?      13.016  2.9978 ?              ?         
1 1 1 -22 13  16 o 9.6991  1.5575 0.9792  0.3021  0.9792  0.3021  ?       ?       9.6991  1.5575 ?       ?      ?              ?         
1 1 1 -22 13  17 o 23.646  1.3985 5.8349  0.6614  5.8349  0.6614  ?       ?       23.646  1.3985 ?       ?      ?              ?         
1 1 1 -22 13  18 f 15.278  1.7249 3.1469  0.4084  3.6362  0.4798  1.8597  0.7782  18.667  1.2852 11.888  3.2013 6.778933       3.449707  
1 1 1 -22 13  19 o 5.9420  2.7211 0.0000  0.0000  ?       ?       -0.1630 0.7347  ?       ?      5.9420  2.7211 ?              ?         
1 1 1 -22 13  20 o 12.441  1.5018 1.6532  0.3737  1.6532  0.3737  ?       ?       12.441  1.5018 ?       ?      ?              ?         
1 1 1 -22 13  21 o 13.917  2.6290 2.8759  0.7352  2.5680  0.9496  3.3369  1.1618  13.233  3.5241 14.602  3.9022 -1.369013      5.257960  
1 1 1 -22 13  22 o 18.145  1.3258 3.7479  0.4243  3.7962  0.5006  3.6245  0.7997  18.878  1.3259 17.412  2.2963 1.466248       2.651603  
1 1 1 -22 13  23 o 15.215  1.6355 3.0738  0.4091  3.5473  0.4966  2.0735  0.7218  18.180  1.3658 12.250  2.9723 5.929371       3.271048  
1 1 1 -22 13  25 o 11.412  2.1074 1.9935  0.4088  1.9661  0.4391  2.1719  1.1198  13.072  1.6794 9.7519  3.8659 3.319815       4.214890  
1 1 1 -22 14  1  o 15.870  1.1973 2.5519  0.3800  2.5519  0.3800  ?       ?       15.870  1.1973 ?       ?      ?              ?         
1 1 1 -22 14  2  o 8.7886  1.4348 1.0860  0.2998  1.5063  0.3370  -0.5074 0.6563  12.170  1.3846 5.4070  2.5135 6.763346       2.869645  
1 1 1 -22 14  3  o 33.119  1.5620 11.200  1.0346  11.200  1.0346  ?       ?       33.119  1.5620 ?       ?      ?              ?         
1 1 1 -22 14  4  o 7.7704  1.7627 0.1257  0.2484  -0.0592 0.2645  1.5041  0.7222  3.9521  1.7372 11.589  3.0676 -7.636448      3.525302  
1 1 1 -22 14  5  o 33.375  1.2088 11.452  0.8006  11.643  1.0734  11.211  1.2019  33.747  1.5903 33.003  1.8209 0.7440224      2.417556  
1 1 1 -22 14  6  o 15.000  1.5964 2.6895  0.3608  2.9308  0.4114  1.8857  0.7507  17.006  1.2096 12.993  2.9549 4.012436       3.192884  
1 1 1 -22 14  7  o 31.988  1.6589 10.832  1.0406  11.126  1.3586  10.416  1.6184  32.688  2.0782 31.289  2.5862 1.398390       3.317740  
1 1 1 -22 14  8  o 17.776  1.3673 3.2008  0.3895  3.1512  0.4350  3.4014  0.8750  17.621  1.2344 17.931  2.4401 -0.3091221     2.734532  
1 1 1 -22 14  9  o 18.122  1.8113 3.6689  0.5648  6.2953  0.8407  1.5079  0.7626  24.737  1.6992 11.508  3.1994 13.22924       3.622652  
1 1 1 -22 14  10 o 43.237  1.9697 19.483  1.7033  19.483  1.7033  ?       ?       43.237  1.9697 ?       ?      ?              ?         
1 1 1 -22 14  11 f 5.6386  1.9434 -1.6333 0.6527  -2.2534 0.8245  -0.5926 1.0682  4.3235  2.1732 6.9538  3.2226 -2.630300      3.886861  
1 1 1 -22 14  12 o 26.954  1.5257 7.5683  0.6618  7.4622  0.7414  7.9839  1.4675  26.974  1.3743 26.934  2.7243 0.4022598E-01  3.051361  
1 1 1 -22 14  13 o 9.5516  1.8150 0.8414  0.2885  0.7166  0.3173  1.4374  0.6930  8.0731  1.9778 11.030  3.0439 -2.956904      3.630055  
1 1 1 -22 14  14 o 20.650  1.2051 3.9975  0.4330  3.5703  0.4916  5.4749  0.9143  18.635  1.3191 22.664  2.0171 -4.029446      2.410145  
1 1 1 -22 14  15 o 17.267  1.3495 3.0927  0.3918  3.0336  0.4457  3.2933  0.8215  17.178  1.2974 17.355  2.3666 -0.1771126     2.698925  
1 1 1 -22 14  16 o 12.154  3.2157 0.0000  0.0000  ?       ?       1.8652  0.7939  ?       ?      12.154  3.2157 ?              ?         
1 1 1 -22 14  17 o 18.829  1.5710 3.7369  0.4878  3.5394  0.5480  4.4898  1.0698  18.291  1.4982 19.368  2.7618 -1.077150      3.141953  
1 1 1 -22 14  18 o 8.9496  1.6714 1.0924  0.3060  1.2505  0.3422  0.4621  0.6832  10.792  1.5853 7.1067  2.9430 3.685778       3.342834  
1 1 1 -22 14  19 o 9.3067  3.2806 0.0000  0.0000  ?       ?       1.1628  0.7618  ?       ?      9.3067  3.2806 ?              ?         
1 1 1 -22 14  20 o 16.415  2.4915 3.8546  0.7854  3.8371  1.0295  3.8790  1.2150  16.897  3.1634 15.933  3.8502 0.9636250      4.983086  
1 1 1 -22 14  21 o 4.8544  2.3629 0.0000  0.0000  ?       ?       -0.8367 0.7329  ?       ?      4.8544  2.3629 ?              ?         
1 1 1 -22 14  22 o 10.630  1.5219 1.8896  0.3458  2.4493  0.3963  0.1021  0.7083  15.162  1.3069 6.0973  2.7488 9.064497       3.043709  
1 1 1 -22 14  23 o 20.141  2.0365 0.0000  0.0000  ?       ?       4.8625  0.8204  ?       ?      20.141  2.0365 ?              ?         
1 1 1 -22 14  24 o 7.0715  2.0523 0.5252  0.3526  0.4146  0.3812  1.1803  0.9278  5.9582  2.2817 8.1847  3.4120 -2.226583      4.104597  
1 1 1 -22 14  25 o 5.0762  2.5381 0.0000  0.0000  ?       ?       -1.5006 1.0884  ?       ?      5.0762  2.5381 ?              ?         
1 1 1 -22 15  1  o 10.992  1.4157 1.2318  0.3112  1.2318  0.3112  ?       ?       10.992  1.4157 ?       ?      ?              ?         
1 1 1 -22 15  2  o 21.755  1.2901 5.2047  0.5217  6.6847  0.6994  3.3480  0.7833  25.624  1.3647 17.886  2.1899 7.738302       2.580284  
1 1 1 -22 15  3  o 10.665  1.6274 1.6893  0.3312  2.0875  0.3705  0.1019  0.7396  14.333  1.2924 6.9979  2.9872 7.334772       3.254732  
1 1 1 -22 15  4  o 16.327  1.3784 2.8713  0.3642  2.9574  0.4131  2.5711  0.7718  17.076  1.2095 15.577  2.4773 1.498703       2.756835  
1 1 1 -22 15  5  o 17.089  1.2603 2.9655  0.4307  2.9655  0.4307  ?       ?       17.089  1.2603 ?       ?      ?              ?         
1 1 1 -22 15  6  o 10.717  1.8142 1.7312  0.3690  2.0145  0.3931  -0.3702 1.0706  14.059  1.3982 7.3749  3.3481 6.684396       3.628357  
1 1 1 -22 15  7  o 42.229  1.9331 18.503  1.6327  18.503  1.6327  ?       ?       42.229  1.9331 ?       ?      ?              ?         
1 1 1 -22 15  8  o 15.957  1.7205 3.3575  0.4185  4.0347  0.4947  1.6524  0.7850  19.923  1.2416 11.991  3.2092 7.932382       3.440980  
1 1 1 -22 15  9  o 23.754  1.4830 5.3771  0.6626  9.0199  1.1311  3.4738  0.8176  29.403  1.9235 18.106  2.2578 11.29731       2.966069  
1 1 1 -22 15  10 o 25.633  1.8317 6.7524  0.9064  5.7500  1.1174  8.6810  1.5498  23.133  2.4151 28.133  2.7545 -4.999340      3.663357  
1 1 1 -22 15  11 o 16.196  1.7466 3.6956  0.4673  5.4902  0.6006  0.9409  0.7441  23.158  1.2967 9.2346  3.2436 13.92318       3.493160  
1 1 1 -22 15  12 o 27.968  1.2361 8.3206  0.6778  9.0878  0.9047  7.3390  1.0234  29.611  1.5277 26.325  1.9438 3.286091       2.472278  
1 1 1 -22 15  13 o 36.604  1.3441 14.147  0.9744  13.933  1.2881  14.434  1.4896  36.416  1.7687 36.792  2.0244 -0.3761253     2.688175  
1 1 1 -22 15  14 o 21.031  1.3158 4.5514  0.5535  4.5514  0.5535  ?       ?       21.031  1.3158 ?       ?      ?              ?         
1 1 1 -22 15  15 o 7.6119  3.1553 0.0000  0.0000  ?       ?       0.4615  0.7865  ?       ?      7.6119  3.1553 ?              ?         
1 1 1 -22 15  16 f 18.955  2.1507 5.0646  0.7186  7.6846  0.9706  1.8863  1.0690  26.607  1.8239 11.304  3.8956 15.30325       4.301402  
1 1 1 -22 15  17 o 9.3996  1.4463 1.3767  0.3390  1.9255  0.3861  -0.4679 0.7079  13.474  1.4329 5.3255  2.5128 8.148249       2.892605  
1 1 1 -22 15  18 o 7.8251  1.6699 0.8198  0.3091  1.0138  0.3437  -0.0022 0.7073  9.4937  1.8767 6.1565  2.7626 3.337205       3.339708  
1 1 1 -22 15  19 o 7.0799  2.2579 0.0164  0.7448  0.8520  0.9593  -1.2521 1.1819  8.2342  3.4531 5.9257  2.9102 2.308529       4.515886  
1 1 1 -22 15  20 o 4.4942  1.5533 -0.4282 0.2830  -0.4773 0.3058  -0.1360 0.7460  3.1205  1.5203 5.8680  2.7093 -2.747544      3.106693  
1 1 1 -22 15  22 o 20.716  1.3244 4.6208  0.5487  4.6208  0.5487  ?       ?       20.716  1.3244 ?       ?      ?              ?         
1 1 1 -22 15  23 o 14.407  1.7253 3.7634  0.6490  5.7830  0.7847  -0.6086 1.1545  22.663  1.7312 6.1502  2.9849 16.51286       3.450564  
1 1 1 -22 15  24 o 6.4074  3.0814 0.0000  0.0000  ?       ?       -0.0112 1.1553  ?       ?      6.4074  3.0814 ?              ?         
1 1 1 -22 16  1  o 18.297  1.1472 2.2281  0.3207  1.6794  0.3441  5.8560  0.8849  12.836  1.3405 23.759  1.8622 -10.92339      2.294450  
1 1 1 -22 16  2  o 4.8153  1.6301 -0.4947 0.2775  -0.5651 0.2993  -0.0635 0.7404  3.0178  1.4770 6.6128  2.9065 -3.594988      3.260284  
1 1 1 -22 16  3  o 34.402  1.2443 12.134  0.8396  11.798  1.0800  12.647  1.3348  33.902  1.5928 34.902  1.9122 -0.9993439     2.488680  
1 1 1 -22 16  4  o 8.3493  2.1351 0.5209  0.2815  0.4844  0.2927  0.9714  1.0287  6.7613  2.0151 9.9374  3.7648 -3.176187      4.270169  
1 1 1 -22 16  5  o 10.956  1.8398 1.7759  0.3702  2.0500  0.3977  -0.0009 1.0125  14.168  1.4037 7.7437  3.4013 6.424104       3.679520  
1 1 1 -22 16  6  o 26.412  1.2151 7.2651  0.6267  9.2240  0.9009  5.4285  0.8724  29.991  1.5020 22.833  1.9103 7.157999       2.430104  
1 1 1 -22 16  7  o 19.659  1.3647 4.4605  0.4749  5.3998  0.5972  2.8444  0.7834  23.007  1.2978 16.312  2.4011 6.694563       2.729434  
1 1 1 -22 16  8  o 10.440  1.8729 1.1212  0.3109  1.0869  0.3373  1.3143  0.8004  10.250  1.6455 10.630  3.3650 -0.3795786     3.745768  
1 1 1 -22 16  9  o 30.098  2.8173 0.0000  0.0000  ?       ?       10.044  1.6959  ?       ?      30.098  2.8173 ?              ?         
1 1 1 -22 16  10 o 5.9164  2.0815 0.3403  0.3066  0.3403  0.3066  ?       ?       5.9164  2.0815 ?       ?      ?              ?         
1 1 1 -22 16  11 o 37.150  1.7672 14.491  1.3130  14.491  1.3130  ?       ?       37.150  1.7672 ?       ?      ?              ?         
1 1 1 -22 16  12 o 30.207  1.5322 9.4713  0.9256  9.4713  0.9256  ?       ?       30.207  1.5322 ?       ?      ?              ?         
1 1 1 -22 16  13 o 7.7651  1.9285 0.6656  0.2985  0.6656  0.2985  ?       ?       7.7651  1.9285 ?       ?      ?              ?         
1 1 1 -22 16  14 o 20.547  2.1356 0.0000  0.0000  ?       ?       4.6483  0.8776  ?       ?      20.547  2.1356 ?              ?         
1 1 1 -22 16  15 o 22.102  1.7698 5.9651  0.6978  6.6052  0.8576  4.7108  1.2005  24.760  1.7319 19.444  3.0871 5.315832       3.539689  
1 1 1 -22 16  16 o 15.970  1.4119 2.7007  0.4510  2.7007  0.4510  ?       ?       15.970  1.4119 ?       ?      ?              ?         
1 1 1 -22 16  17 o 8.3090  1.4906 1.0225  0.3001  1.3099  0.3270  -0.5084 0.7549  11.122  1.4701 5.4956  2.5935 5.626866       2.981210  
1 1 1 -22 16  18 o 25.086  2.2908 8.4816  1.1253  9.9235  1.5861  7.0206  1.5966  28.006  2.8318 22.165  3.6017 5.840839       4.581598  
1 1 1 -22 16  19 o 14.080  1.7495 2.6197  0.3770  2.8007  0.4287  2.0013  0.7922  16.257  1.3184 11.902  3.2410 4.354977       3.498917  
1 1 1 -22 16  20 o 14.665  1.8041 3.0714  0.4341  3.6183  0.5194  1.8047  0.7905  18.340  1.4161 10.990  3.3188 7.350412       3.608232  
1 1 1 -22 16  21 o 9.5002  1.8713 1.0545  0.3429  1.0545  0.3429  ?       ?       9.5002  1.8713 ?       ?      ?              ?         
1 1 1 -22 16  22 o 8.6128  1.7144 1.1873  0.3757  1.4216  0.3982  -0.7132 1.1343  11.205  1.7771 6.0209  2.9324 5.183773       3.428823  
1 1 1 -22 16  23 o 4.6751  1.6422 -0.3101 0.3320  -0.2717 0.3489  -0.6773 1.0795  3.6982  1.7529 5.6520  2.7775 -1.953715      3.284418  
1 1 1 -22 17  1  o 5.2395  2.5127 0.0000  0.0000  ?       ?       -0.9107 0.7550  ?       ?      5.2395  2.5127 ?              ?         
1 1 1 -22 17  2  o 36.084  1.6981 13.489  1.2255  13.489  1.2255  ?       ?       36.084  1.6981 ?       ?      ?              ?         
1 1 1 -22 17  3  o 18.854  2.0462 4.6253  0.6138  5.5442  0.7383  2.5688  1.1045  23.183  1.5923 14.524  3.7700 8.658628       4.092474  
1 1 1 -22 17  4  o 19.025  1.2558 3.6303  0.4132  3.5022  0.4738  4.0369  0.8442  18.524  1.2789 19.526  2.1616 -1.001678      2.511586  
1 1 1 -22 17  5  o 15.470  1.2593 2.4421  0.3896  2.4421  0.3896  ?       ?       15.470  1.2593 ?       ?      ?              ?         
1 1 1 -22 17  6  o 17.254  1.2023 3.0345  0.4149  3.0345  0.4149  ?       ?       17.254  1.2023 ?       ?      ?              ?         
1 1 1 -22 17  7  o 12.811  1.8341 2.2031  0.3632  2.4423  0.4044  1.2049  0.8261  15.442  1.3093 10.180  3.4266 5.262121       3.668170  
1 1 1 -22 17  8  f 13.013  2.6560 1.9978  0.7604  1.1965  0.9923  3.1376  1.1836  10.190  3.7288 15.836  3.7833 -5.646424      5.311982  
1 1 1 -22 17  9  o 6.2608  2.0654 0.4083  0.3001  0.4083  0.3001  ?       ?       6.2608  2.0654 ?       ?      ?              ?         
1 1 1 -22 17  10 o 19.047  2.2301 0.0000  0.0000  ?       ?       3.9201  0.8495  ?       ?      19.047  2.2301 ?              ?         
1 1 1 -22 17  11 o 6.8446  1.9140 0.1226  0.2642  0.0145  0.2798  1.0100  0.8018  4.2817  1.8329 9.4075  3.3607 -5.125828      3.828025  
1 1 1 -22 17  12 o 12.436  1.3933 1.6025  0.3465  1.6025  0.3465  ?       ?       12.436  1.3933 ?       ?      ?              ?         
1 1 1 -22 17  13 o 21.148  1.3260 4.6604  0.5609  4.6604  0.5609  ?       ?       21.148  1.3260 ?       ?      ?              ?         
1 1 1 -22 17  14 o 11.260  1.8329 2.0694  0.3980  2.3752  0.4294  0.2024  1.0609  15.013  1.4300 7.5068  3.3754 7.506018       3.665788  
1 1 1 -22 17  15 o 9.8281  1.9197 0.9990  0.3040  0.8897  0.3295  1.6254  0.7891  8.8292  1.9194 10.827  3.3252 -1.997729      3.839394  
1 1 1 -22 17  16 o 5.5984  1.7321 0.1333  0.3027  0.1936  0.3291  -0.1977 0.7713  5.1733  2.0794 6.0234  2.7708 -0.8501229     3.464292  
1 1 1 -22 17  17 o 26.771  2.1681 9.2604  1.1408  11.537  1.6991  7.3918  1.5393  30.242  2.8091 23.301  3.3032 6.941715       4.336184  
1 1 1 -22 17  18 o 12.420  1.5948 2.5715  0.4173  3.5894  0.4976  0.1559  0.7665  18.378  1.3537 6.4616  2.8882 11.91641       3.189682  
1 1 1 -22 17  19 o 7.3812  3.0734 0.0000  0.0000  ?       ?       0.6357  0.7515  ?       ?      7.3812  3.0734 ?              ?         
1 1 1 -22 17  20 o 16.281  1.4172 2.8253  0.3830  2.6291  0.4305  3.5705  0.8389  15.632  1.3769 16.930  2.4776 -1.297630      2.834438  
1 1 1 -22 17  21 o 23.627  1.7869 7.2349  0.7782  7.5854  0.9657  6.5858  1.3143  25.610  1.8854 21.644  3.0360 3.966230       3.573843  
1 1 1 -22 17  22 o 9.6619  1.4479 1.7026  0.4425  2.4494  0.4827  -2.2300 1.1077  14.618  1.6510 4.7055  2.3790 9.912802       2.895808  
1 1 1 -22 17  23 o 11.286  1.5391 2.4150  0.4845  3.3853  0.5517  -0.8584 1.0133  17.237  1.6003 5.3346  2.6296 11.90260       3.078262  
1 1 1 -22 18  1  o 22.494  1.6050 5.6184  0.6045  9.3524  0.8995  2.5434  0.8162  30.085  1.4949 14.903  2.8406 15.18181       3.209910  
1 1 1 -22 18  2  o 31.093  1.8060 10.474  1.0993  13.610  1.6402  7.9162  1.4813  35.524  2.3086 26.661  2.7779 8.863163       3.611988  
1 1 1 -22 18  3  o 5.1438  2.0134 0.1875  0.3005  0.1875  0.3005  ?       ?       5.1438  2.0134 ?       ?      ?              ?         
1 1 1 -22 18  4  o 25.818  1.3578 6.8497  0.7011  6.8497  0.7011  ?       ?       25.818  1.3578 ?       ?      ?              ?         
1 1 1 -22 18  5  o 19.586  2.3593 0.0000  0.0000  ?       ?       4.1630  0.9242  ?       ?      19.586  2.3593 ?              ?         
1 1 1 -22 18  6  o 18.583  1.9209 3.9719  0.6711  3.0617  0.9819  4.7700  0.9194  16.101  3.1618 21.065  2.1824 -4.964231      3.841859  
1 1 1 -22 18  7  o 8.7779  1.7013 1.1156  0.3298  1.3279  0.3415  -1.8080 1.2675  11.318  1.5088 6.2378  3.0498 5.080103       3.402667  
1 1 1 -22 18  8  o 6.6843  2.9806 0.0000  0.0000  ?       ?       -0.0830 0.8120  ?       ?      6.6843  2.9806 ?              ?         
1 1 1 -22 18  9  o 4.0605  1.8443 -0.1576 0.3257  -0.1576 0.3257  ?       ?       4.0605  1.8443 ?       ?      ?              ?         
1 1 1 -22 18  10 o 18.704  1.4282 4.0583  0.4540  4.4569  0.5381  3.0738  0.8457  20.805  1.2932 16.603  2.5468 4.201914       2.856305  
1 1 1 -22 18  11 o 10.460  3.9045 0.0000  0.0000  ?       ?       1.4635  1.0964  ?       ?      10.460  3.9045 ?              ?         
1 1 1 -22 18  12 o 16.140  1.7851 3.5881  0.4487  4.3042  0.5357  1.9050  0.8214  20.303  1.3193 11.977  3.3174 8.325990       3.570103  
1 1 1 -22 18  13 o 11.113  1.3649 2.0777  0.4562  3.2957  0.5117  -2.6463 1.0077  17.643  1.4500 4.5825  2.3128 13.06077       2.729788  
1 1 1 -22 18  14 o 21.740  1.3625 4.9716  0.5924  4.9716  0.5924  ?       ?       21.740  1.3625 ?       ?      ?              ?         
1 1 1 -22 18  15 o 8.7395  2.0099 0.8794  0.3442  0.8794  0.3442  ?       ?       8.7395  2.0099 ?       ?      ?              ?         
1 1 1 -22 18  16 o 14.371  2.1225 2.8712  0.9044  6.2203  1.2465  -0.8520 1.3143  22.187  2.8091 6.5558  3.1826 15.63079       4.245014  
1 1 1 -22 18  17 o 14.119  1.3663 2.1220  0.3858  2.1220  0.3858  ?       ?       14.119  1.3663 ?       ?      ?              ?         
1 1 1 -22 18  18 o 16.741  1.3758 3.0027  0.4606  3.0027  0.4606  ?       ?       16.741  1.3758 ?       ?      ?              ?         
1 1 1 -22 18  19 o 5.3329  2.1590 0.2414  0.3584  0.2414  0.3584  ?       ?       5.3329  2.1590 ?       ?      ?              ?         
1 1 1 -22 18  20 o 15.855  2.0345 3.4971  0.5069  3.5765  0.5777  3.2312  1.0569  17.891  1.6144 13.819  3.7350 4.071433       4.068947  
1 1 1 -22 18  21 o 13.105  1.6555 3.1989  0.5693  4.7512  0.6846  -0.2778 1.0246  20.314  1.6851 5.8952  2.8500 14.41919       3.310913  
1 1 1 -22 18  22 o 6.7362  1.9123 0.6370  0.4030  0.7831  0.4304  -0.4006 1.1472  7.4967  2.4734 5.9757  2.9173 1.520985       3.824644  
1 1 1 -22 19  1  f 15.581  1.9079 3.8112  0.6100  5.6556  0.7475  0.1352  1.0553  23.301  1.6040 7.8606  3.4623 15.44059       3.815824  
1 1 1 -22 19  3  o 10.255  1.5760 1.0940  0.3232  1.0940  0.3232  ?       ?       10.255  1.5760 ?       ?      ?              ?         
1 1 1 -22 19  4  o 28.188  1.2163 8.2042  0.6467  7.9620  0.7886  8.7016  1.1302  27.768  1.4200 28.609  1.9752 -0.8413582     2.432645  
1 1 1 -22 19  5  o 8.9006  2.5155 0.7380  0.6931  1.0359  0.8633  0.1977  1.1626  9.5532  3.4796 8.2479  3.6335 1.305325       5.030902  
1 1 1 -22 19  6  o 9.0407  1.9141 0.8394  0.2973  0.8019  0.3223  1.0541  0.7707  8.5452  1.9311 9.5361  3.3056 -0.9908943     3.828287  
1 1 1 -22 19  7  o 3.6953  1.3222 -0.6416 0.2632  -0.4861 0.2779  -2.0024 0.8221  2.9538  1.4409 4.4367  2.2175 -1.482861      2.644498  
1 1 1 -22 19  8  o 8.9210  1.7625 0.8658  0.3033  0.8658  0.3033  ?       ?       8.9210  1.7625 ?       ?      ?              ?         
1 1 1 -22 19  10 o 8.4706  3.3612 0.0000  0.0000  ?       ?       0.8200  0.8473  ?       ?      8.4706  3.3612 ?              ?         
1 1 1 -22 19  11 o 17.727  2.0341 4.8350  0.5902  6.4204  0.7246  1.7096  1.0174  24.643  1.4702 10.812  3.7931 13.83067       4.068107  
1 1 1 -22 19  13 o 13.771  1.7922 2.7143  0.4003  3.1986  0.4667  1.3670  0.7785  17.473  1.3354 10.069  3.3263 7.404021       3.584336  
1 1 1 -22 19  14 o 7.8744  1.8856 0.7345  0.2988  0.7482  0.3222  0.6503  0.7986  8.0182  2.0109 7.7305  3.1904 0.2877741      3.771198  
1 1 1 -22 19  15 o 15.017  2.3415 3.5516  0.9121  6.0832  1.2457  0.6253  1.3393  21.869  2.8481 8.1661  3.7173 13.70261       4.682925  
1 1 1 -22 19  16 o 14.371  1.3638 2.2007  0.3920  2.2007  0.3920  ?       ?       14.371  1.3638 ?       ?      ?              ?         
1 1 1 -22 19  17 o 7.6711  1.4270 0.8161  0.3344  1.2850  0.3708  -1.2309 0.7747  10.746  1.7251 4.5960  2.2736 6.150299       2.853956  
1 1 1 -22 19  19 o 18.826  1.6558 2.8042  0.4479  2.2049  0.4750  7.6136  1.3457  13.980  1.6990 23.671  2.8425 -9.691039      3.311564  
1 1 1 -22 19  20 o 13.509  2.0968 3.0640  0.5065  3.3062  0.5751  2.2259  1.0698  16.929  1.6985 10.088  3.8342 6.841462       4.193561  
1 1 1 -22 19  21 o 11.239  2.2959 1.5601  0.4141  1.2989  0.4456  3.2118  1.1206  9.9668  2.2832 12.511  3.9838 -2.543880      4.591726  
1 1 1 -22 20  1  o 6.3479  2.8689 0.0000  0.0000  ?       ?       -0.1699 0.7762  ?       ?      6.3479  2.8689 ?              ?         
1 1 1 -22 20  2  o 6.9187  3.0226 0.0000  0.0000  ?       ?       0.0924  0.7909  ?       ?      6.9187  3.0226 ?              ?         
1 1 1 -22 20  3  o 16.560  2.7599 3.1102  0.9141  3.1102  0.9141  ?       ?       16.560  2.7599 ?       ?      ?              ?         
1 1 1 -22 20  4  o 28.087  1.8535 9.8149  0.8729  11.334  1.0545  6.5099  1.5555  32.908  1.6022 23.265  3.3430 9.643250       3.707086  
1 1 1 -22 20  5  o 16.803  1.3986 2.8964  0.3717  2.8088  0.4126  3.2733  0.8555  16.513  1.2494 17.092  2.5027 -0.5789814     2.797192  
1 1 1 -22 20  6  o 14.893  2.9436 0.0000  0.0000  ?       ?       2.6736  0.8456  ?       ?      14.893  2.9436 ?              ?         
1 1 1 -22 20  7  o 3.9487  1.7864 -0.1178 0.3018  -0.1178 0.3018  ?       ?       3.9487  1.7864 ?       ?      ?              ?         
1 1 1 -22 20  8  o 5.1157  2.4892 0.0000  0.0000  ?       ?       -1.0365 0.8121  ?       ?      5.1157  2.4892 ?              ?         
1 1 1 -22 20  9  o 8.1318  1.9167 0.7510  0.3070  0.7510  0.3070  ?       ?       8.1318  1.9167 ?       ?      ?              ?         
1 1 1 -22 20  10 o 14.347  1.9314 1.9173  0.3877  1.6733  0.4142  3.6394  1.1005  12.437  1.6652 16.256  3.4854 -3.819348      3.862771  
1 1 1 -22 20  11 o 19.871  2.1162 5.6200  0.6036  6.3010  0.6922  3.4603  1.2328  24.444  1.4160 15.298  3.9886 9.146646       4.232488  
1 1 1 -22 20  12 o 25.132  2.1626 0.0000  0.0000  ?       ?       7.1586  1.0870  ?       ?      25.132  2.1626 ?              ?         
1 1 1 -22 20  14 o 18.024  2.4610 4.9888  0.9559  8.2615  1.3675  1.8613  1.3368  25.868  2.6432 10.179  4.1520 15.68873       4.921938  
1 1 1 -22 20  16 o 9.6979  1.6365 1.5080  0.3209  1.7396  0.3496  0.2670  0.8092  12.740  1.3720 6.6558  2.9715 6.084231       3.272910  
1 1 1 -22 20  17 o 12.601  1.8504 2.0242  0.3635  1.9971  0.4036  2.1408  0.8373  13.505  1.4941 11.698  3.3857 1.807949       3.700730  
1 1 1 -22 20  18 o 11.074  1.9545 1.9579  0.4007  2.0920  0.4328  1.1521  1.0609  13.760  1.5725 8.3871  3.5788 5.373272       3.909053  
1 1 1 -22 20  19 o 11.027  2.0971 1.9808  0.4432  2.0032  0.4824  1.8588  1.1230  13.005  1.8546 9.0490  3.7619 3.955939       4.194182  
1 1 1 -22 20  20 o 8.5646  1.6465 1.2761  0.4250  1.6684  0.4551  -1.4030 1.1892  11.790  1.9300 5.3387  2.6682 6.451668       3.293014  
1 1 1 -22 21  1  o 5.4055  1.5683 0.1625  0.2874  0.3915  0.3099  -1.2460 0.7686  6.0754  2.0971 4.7356  2.3325 1.339767       3.136639  
1 1 1 -22 21  2  o 10.492  2.6189 1.5743  0.7174  1.8814  0.8947  1.0214  1.2005  11.729  3.5285 9.2537  3.8709 2.475614       5.237719  
1 1 1 -22 21  3  o 19.334  1.4687 4.5350  0.4988  5.5284  0.6308  2.8770  0.8149  22.977  1.3727 15.690  2.5970 7.287256       2.937416  
1 1 1 -22 21  4  o 13.332  2.9916 0.0000  0.0000  ?       ?       2.2329  0.7780  ?       ?      13.332  2.9916 ?              ?         
1 1 1 -22 21  5  o 6.4056  1.8178 0.3431  0.2772  0.3480  0.2983  0.3123  0.7511  5.8049  2.0521 7.0064  3.0011 -1.201441      3.635602  
1 1 1 -22 21  6  o 21.981  1.4420 5.6001  0.5875  7.4738  0.8104  3.5241  0.8530  26.527  1.5275 17.435  2.4463 9.091631       2.884011  
1 1 1 -22 21  7  o 15.130  2.9632 0.0000  0.0000  ?       ?       2.9040  0.8647  ?       ?      15.130  2.9632 ?              ?         
1 1 1 -22 21  8  o 8.2940  1.6648 0.9592  0.3224  1.1591  0.3508  -0.1274 0.8177  10.340  1.6962 6.2481  2.8652 4.091800       3.329661  
1 1 1 -22 21  9  f 10.687  1.7417 1.2352  0.3723  1.2352  0.3723  ?       ?       10.687  1.7417 ?       ?      ?              ?         
1 1 1 -22 21  10 o 22.851  2.1168 0.0000  0.0000  ?       ?       5.8834  0.9674  ?       ?      22.851  2.1168 ?              ?         
1 1 1 -22 21  11 o 26.763  1.3748 8.1533  0.7154  9.9104  0.9986  6.2999  1.0256  30.177  1.6545 23.349  2.1961 6.827541       2.749601  
1 1 1 -22 21  12 o 8.0755  3.3877 0.7951  0.9238  0.7951  0.9238  ?       ?       8.0755  3.3877 ?       ?      ?              ?         
1 1 1 -22 21  13 o 11.027  1.6917 1.3375  0.3731  1.3375  0.3731  ?       ?       11.027  1.6917 ?       ?      ?              ?         
1 1 1 -22 21  14 o 17.196  1.3782 3.0547  0.3907  2.8156  0.4368  4.0115  0.8736  16.238  1.3449 18.154  2.4061 -1.916336      2.756438  
1 1 1 -22 21  15 o 24.997  1.5059 6.7968  0.7529  6.7968  0.7529  ?       ?       24.997  1.5059 ?       ?      ?              ?         
1 1 1 -22 21  16 o 20.812  1.3485 4.6989  0.5613  4.6989  0.5613  ?       ?       20.812  1.3485 ?       ?      ?              ?         
1 1 1 -22 21  17 f 6.4301  1.8129 0.4717  0.3540  0.6442  0.3739  -1.0278 1.1021  7.1669  2.3030 5.6933  2.8006 1.473604       3.625871  
1 1 1 -22 21  18 o 11.322  1.5924 2.4958  0.5198  3.4111  0.5801  -1.2320 1.1706  17.218  1.6846 5.4267  2.7029 11.79082       3.184841  
1 1 1 -22 21  19 o 9.3015  2.3493 0.9730  0.3752  0.7560  0.3960  2.8802  1.1739  7.4438  2.3679 11.159  4.0583 -3.715419      4.698577  
1 1 1 -22 22  1  o 23.906  1.4068 6.0474  0.6726  6.0474  0.6726  ?       ?       23.906  1.4068 ?       ?      ?              ?         
1 1 1 -22 22  2  o 9.8532  1.6748 1.4158  0.3272  1.6584  0.3671  0.4768  0.7222  12.487  1.4699 7.2189  3.0098 5.268472       3.349569  
1 1 1 -22 22  3  o 6.3630  2.8187 0.0000  0.0000  ?       ?       0.1165  0.7128  ?       ?      6.3630  2.8187 ?              ?         
1 1 1 -22 22  6  f 7.3167  1.5420 0.7117  0.3122  1.0194  0.3396  -0.9667 0.7932  9.5445  1.8450 5.0889  2.4711 4.455613       3.083920  
1 1 1 -22 22  7  o 13.239  1.4928 2.6533  0.5656  4.9262  0.6970  -1.7322 0.9681  21.435  1.6258 5.0429  2.5042 16.39256       2.985669  
1 1 1 -22 22  8  o 21.813  1.3680 5.0250  0.5968  5.0250  0.5968  ?       ?       21.813  1.3680 ?       ?      ?              ?         
1 1 1 -22 22  9  o 13.326  3.2372 0.0000  0.0000  ?       ?       2.4480  0.8554  ?       ?      13.326  3.2372 ?              ?         
1 1 1 -22 22  11 o 6.4685  2.9752 -0.0174 0.8891  -0.0174 0.8891  ?       ?       6.4685  2.9752 ?       ?      ?              ?         
1 1 1 -22 22  12 o 12.910  1.8567 2.0033  0.3725  1.9353  0.4130  2.3000  0.8629  13.333  1.5489 12.487  3.3750 0.8458595      3.713433  
1 1 1 -22 22  13 o 15.348  1.4777 2.1944  0.3737  1.8196  0.4122  3.9244  0.8855  12.874  1.6008 17.822  2.4842 -4.947853      2.955319  
1 1 1 -22 22  14 o 26.180  1.3607 7.8641  0.6786  7.8116  0.8452  7.9591  1.1381  26.608  1.5884 25.752  2.2098 0.8552628      2.721417  
1 1 1 -22 22  15 o 18.361  1.8620 5.5808  0.7289  9.8144  0.9925  0.6253  1.0738  29.435  1.6860 7.2879  3.3205 22.14719       3.723981  
1 1 1 -22 22  16 o 8.2611  2.2702 0.6582  0.3481  0.5035  0.3656  2.1646  1.1408  6.3815  2.2702 10.141  3.9322 -3.759264      4.540471  
1 1 1 -22 22  17 o 8.1921  1.7300 1.1416  0.3924  1.4119  0.4199  -0.7226 1.1029  10.700  2.0357 5.6841  2.7978 5.016039       3.460035  
1 1 1 -22 23  1  o 4.7174  2.3192 0.0000  0.0000  ?       ?       -1.1581 0.7539  ?       ?      4.7174  2.3192 ?              ?         
1 1 1 -22 23  2  o 16.038  1.4388 2.8130  0.3876  2.7645  0.4424  2.9730  0.8040  16.207  1.3649 15.869  2.5334 0.3382320      2.877664  
1 1 1 -22 23  3  o 12.689  1.5742 2.6993  0.4123  3.7763  0.4886  0.0371  0.7682  18.986  1.2868 6.3922  2.8733 12.59352       3.148308  
1 1 1 -22 23  4  o 10.939  1.8016 0.8356  0.3092  0.5109  0.3324  2.9198  0.8421  6.6727  2.1735 15.206  2.8738 -8.533121      3.603182  
1 1 1 -22 23  5  o 18.763  1.6332 3.8185  0.5001  3.6047  0.5604  4.6551  1.1085  18.323  1.5292 19.203  2.8863 -0.8799438     3.266338  
1 1 1 -22 23  6  o 3.9935  2.0233 0.0000  0.0000  ?       ?       -2.3755 0.8142  ?       ?      3.9935  2.0233 ?              ?         
1 1 1 -22 23  7  o 13.151  1.5509 2.9380  0.4536  4.3692  0.5476  -0.1917 0.8097  20.292  1.3492 6.0094  2.7930 14.28294       3.101771  
1 1 1 -22 23  8  o 11.169  3.7095 1.9653  0.9681  1.9653  0.9681  ?       ?       11.169  3.7095 ?       ?      ?              ?         
1 1 1 -22 23  9  o 7.6771  2.4714 0.4183  0.7789  0.1939  0.9447  0.8947  1.3764  6.9028  3.1369 8.4515  3.8199 -1.548625      4.942803  
1 1 1 -22 23  10 o 13.325  1.8567 2.1957  0.3577  2.1732  0.3910  2.3114  0.8866  14.253  1.3716 12.398  3.4509 1.854305       3.713456  
1 1 1 -22 23  11 o 19.114  2.4575 6.0725  0.6472  6.5105  0.7121  3.9912  1.5523  24.551  1.4502 13.677  4.6961 10.87361       4.914941  
1 1 1 -22 23  12 o 10.596  1.3949 1.9599  0.4041  2.8679  0.4586  -1.1929 0.8546  16.307  1.4062 4.8849  2.4096 11.42171       2.789886  
1 1 1 -22 23  13 o 26.081  1.4356 8.2877  0.7235  9.3311  0.9652  6.9497  1.0930  28.665  1.6836 23.497  2.3258 5.168425       2.871153  
1 1 1 -22 23  15 f 5.8799  1.9363 0.1064  0.3622  0.0225  0.3849  0.7555  1.0706  4.5737  2.0455 7.1861  3.2883 -2.612435      3.872584  
1 1 1 -22 23  16 o 7.3511  2.2036 0.4143  0.3643  0.2201  0.3854  2.0468  1.1174  5.1839  2.1820 9.5182  3.8291 -4.334317      4.407201  
1 1 1 -22 24  1  o 9.0008  1.7491 0.9151  0.3036  0.9151  0.3036  ?       ?       9.0008  1.7491 ?       ?      ?              ?         
1 1 1 -22 24  2  o 17.022  1.5516 3.5497  0.4397  3.8293  0.5247  2.8897  0.8061  18.970  1.3829 15.073  2.7781 3.897097       3.103250  
1 1 1 -22 24  3  o 6.9244  1.8468 0.5567  0.3078  0.6311  0.3260  -0.0538 0.9343  7.2917  2.1133 6.5571  3.0292 0.7345486      3.693546  
1 1 1 -22 24  4  o 8.2314  1.9583 0.7820  0.3048  0.7509  0.3276  0.9818  0.8308  7.9760  2.0444 8.4867  3.3407 -0.5106921     3.916602  
1 1 1 -22 24  5  o 7.9502  2.2447 0.7673  0.3725  0.7673  0.3725  ?       ?       7.9502  2.2447 ?       ?      ?              ?         
1 1 1 -22 24  6  o 12.575  3.1289 0.0000  0.0000  ?       ?       2.1899  0.7847  ?       ?      12.575  3.1289 ?              ?         
1 1 1 -22 24  7  o 16.860  2.1299 3.8711  0.6788  3.1941  1.0254  4.3992  0.9057  14.629  3.5384 19.091  2.3719 -4.462494      4.259824  
1 1 1 -22 24  8  o 14.872  2.7812 3.3822  0.8764  2.0162  1.0964  5.8000  1.4587  10.629  3.9166 19.115  3.9499 -8.486750      5.562460  
1 1 1 -22 24  9  o 9.9055  1.8917 1.2146  0.3172  1.1832  0.3440  1.3934  0.8208  10.343  1.6628 9.4678  3.3984 0.8752794      3.783343  
1 1 1 -22 24  10 o 23.916  1.4775 6.2231  0.7067  6.2231  0.7067  ?       ?       23.916  1.4775 ?       ?      ?              ?         
1 1 1 -22 24  11 o 15.580  2.1721 4.8797  0.6068  5.3914  0.6599  2.0807  1.5434  22.073  1.4948 9.0866  4.0790 12.98670       4.344252  
1 1 1 -22 24  12 o 25.890  1.7960 8.3453  0.8561  8.1243  1.0343  8.8262  1.5256  26.477  1.9532 25.303  3.0147 1.173733       3.592098  
1 1 1 -22 24  13 o 11.839  1.9483 2.4012  0.4495  2.6551  0.5026  1.3869  1.0044  15.261  1.6467 8.4160  3.5316 6.845415       3.896653  
1 1 1 -22 24  14 o 4.7073  1.6891 -0.6796 0.3641  -0.7645 0.3878  -0.0480 1.0577  3.1810  1.5804 6.2335  2.9857 -3.052460      3.378158  
1 1 1 -22 25  1  o 15.963  1.6767 2.7142  0.3987  2.5075  0.4370  3.7386  0.9730  15.267  1.4313 16.658  3.0326 -1.391216      3.353380  
1 1 1 -22 25  2  o 6.6353  1.8965 0.2466  0.2780  0.1223  0.2980  1.0794  0.7714  4.6425  1.9345 8.6281  3.2627 -3.985570      3.793092  
1 1 1 -22 25  3  o 15.994  1.3666 2.7370  0.4372  2.7370  0.4372  ?       ?       15.994  1.3666 ?       ?      ?              ?         
1 1 1 -22 25  5  o 4.5273  2.2980 -2.8246 1.0650  -2.8246 1.0650  ?       ?       4.5273  2.2980 ?       ?      ?              ?         
1 1 1 -22 25  6  o 15.139  2.3633 4.0183  0.9501  6.3946  1.2537  0.8124  1.4562  22.097  2.8370 8.1817  3.7806 13.91483       4.726629  
1 1 1 -22 25  7  f 16.951  1.8256 4.0576  0.5084  5.1142  0.6390  2.2356  0.8391  21.699  1.4723 12.203  3.3412 9.495998       3.651253  
1 1 1 -22 25  8  o 5.1220  2.5370 -1.2433 0.9722  -1.2433 0.9722  ?       ?       5.1220  2.5370 ?       ?      ?              ?         
1 1 1 -22 25  9  o 10.394  1.7394 1.7791  0.3916  2.1246  0.4458  0.6112  0.8197  13.743  1.6219 7.0448  3.0775 6.698295       3.478702  
1 1 1 -22 25  11 o 16.039  1.5930 2.9117  0.5110  2.9117  0.5110  ?       ?       16.039  1.5930 ?       ?      ?              ?         
1 1 1 -22 25  12 o 6.9051  1.9370 0.6433  0.3556  0.6864  0.3793  0.3296  1.0230  7.1832  2.3207 6.6270  3.1020 0.5561824      3.874047  
1 1 1 -22 25  13 o 9.7493  2.2803 0.9834  0.3693  0.7070  0.3932  3.0480  1.0746  7.2112  2.3641 12.287  3.9000 -5.076208      4.560621  
1 1 1 -22 26  1  o 13.723  1.4596 2.0436  0.4006  2.0436  0.4006  ?       ?       13.723  1.4596 ?       ?      ?              ?         
1 1 1 -22 26  2  o 5.1678  2.0832 0.2251  0.3317  0.2251  0.3317  ?       ?       5.1678  2.0832 ?       ?      ?              ?         
1 1 1 -22 26  3  o 11.015  3.8660 2.2300  1.0569  2.2300  1.0569  ?       ?       11.015  3.8660 ?       ?      ?              ?         
1 1 1 -22 26  4  o 15.788  2.5349 2.3013  0.4090  2.0459  0.4203  6.8472  1.7733  13.598  1.5457 17.979  4.8285 -4.381183      5.069858  
1 1 1 -22 26  5  o 10.338  1.4277 1.9197  0.3766  2.6222  0.4259  -0.5972 0.8061  15.509  1.3730 5.1677  2.5037 10.34155       2.855407  
1 1 1 -22 26  6  o 11.954  1.5531 1.5876  0.3713  1.5876  0.3713  ?       ?       11.954  1.5531 ?       ?      ?              ?         
1 1 1 -22 26  7  o 13.655  1.5283 2.0445  0.4174  2.0445  0.4174  ?       ?       13.655  1.5283 ?       ?      ?              ?         
1 1 1 -22 26  8  o 5.8119  1.9630 -0.2589 0.6268  -0.1985 0.9633  -0.3033 0.8255  6.0358  2.8810 5.5879  2.6672 0.4478660      3.926043  
1 1 1 -22 26  9  o 11.229  2.1384 1.3677  0.3598  1.1158  0.3844  3.1457  1.0214  9.3929  2.0996 13.064  3.7259 -3.671148      4.276776  
1 1 1 -22 26  10 o 4.5538  1.6560 -0.8240 0.3425  -0.9270 0.3631  0.0096  1.0327  2.8530  1.4356 6.2545  2.9848 -3.401447      3.312082  
1 1 1 -22 26  11 o 5.7939  2.2432 0.3971  0.3710  0.3971  0.3710  ?       ?       5.7939  2.2432 ?       ?      ?              ?         
1 1 1 -22 27  1  o 11.663  2.0839 2.1071  0.6670  0.2653  1.0165  3.4997  0.8839  6.9142  3.1807 16.411  2.6931 -9.497086      4.167709  
1 1 1 -22 27  2  o 8.2315  3.7760 0.0000  0.0000  ?       ?       1.0165  1.4216  ?       ?      8.2315  3.7760 ?              ?         
1 1 1 -22 27  3  o 9.2925  1.9869 1.0358  0.3585  1.0358  0.3585  ?       ?       9.2925  1.9869 ?       ?      ?              ?         
1 1 1 -22 27  4  o 3.9688  2.0017 0.0000  0.0000  ?       ?       -1.8068 0.7505  ?       ?      3.9688  2.0017 ?              ?         
1 1 1 -22 27  5  o 12.710  1.5438 1.8187  0.3924  1.8187  0.3924  ?       ?       12.710  1.5438 ?       ?      ?              ?         
1 1 1 -22 27  6  o 6.1672  2.1096 0.4768  0.3131  0.4768  0.3131  ?       ?       6.1672  2.1096 ?       ?      ?              ?         
1 1 1 -22 27  7  o 7.5050  2.1210 0.5794  0.3305  0.4508  0.3500  1.6370  1.0036  6.0547  2.2146 8.9552  3.6181 -2.900477      4.242008  
1 1 1 -22 27  8  o 4.2545  2.1697 0.0000  0.0000  ?       ?       -2.6091 0.9996  ?       ?      4.2545  2.1697 ?              ?         
1 1 1 -22 28  2  o 5.7963  1.6832 0.3611  0.2843  0.4164  0.3113  0.0824  0.6987  5.8645  2.0940 5.7281  2.6359 0.1364365      3.366368  
1 1 1 -22 28  3  o 4.4671  1.5091 -0.1843 0.2969  -0.1561 0.3285  -0.3099 0.6936  3.8337  1.7806 5.1004  2.4369 -1.266729      3.018135  
1 1 1 -21 -16 5  o 5.1753  1.2001 -0.0007 0.1665  -0.2734 0.1936  0.7728  0.3261  2.5475  1.2328 7.8032  2.0593 -5.255774      2.400109  
1 1 1 -21 -16 6  o 3.2385  1.0523 -0.1000 0.1545  -0.0531 0.1978  -0.1734 0.2474  3.2284  1.4543 3.2485  1.5215 -0.2003407E-01 2.104689  
1 1 1 -21 -16 7  o 2.6943  1.3004 -0.2763 0.2104  -0.2763 0.2104  ?       ?       2.6943  1.3004 ?       ?      ?              ?         
1 1 1 -21 -16 8  o 7.1256  1.7827 0.0000  0.0000  ?       ?       0.6137  0.2537  ?       ?      7.1256  1.7827 ?              ?         
1 1 1 -21 -16 9  o 6.6761  1.9441 0.0000  0.0000  ?       ?       0.5553  0.2752  ?       ?      6.6761  1.9441 ?              ?         
1 1 1 -21 -16 10 o 2.8891  1.3100 -0.0612 0.1631  -0.0612 0.1631  ?       ?       2.8891  1.3100 ?       ?      ?              ?         
1 1 1 -21 -16 11 o 3.4782  1.0656 -0.1530 0.1402  -0.3313 0.1701  0.2247  0.2476  2.2036  1.0853 4.7527  1.8340 -2.549083      2.131111  
1 1 1 -21 -16 12 o 2.3215  1.1655 0.0000  0.0000  ?       ?       -0.6267 0.2364  ?       ?      2.3215  1.1655 ?              ?         
1 1 1 -21 -16 13 o 4.8518  0.8911 0.1509  0.1426  0.5955  0.1858  -0.4849 0.2222  7.2973  1.3218 2.4062  1.1956 4.891092       1.782295  
1 1 1 -21 -16 14 o 5.6769  2.5534 0.0000  0.0000  ?       ?       0.1834  0.6076  ?       ?      5.6769  2.5534 ?              ?         
1 1 1 -21 -16 15 o 11.055  2.3167 1.9482  0.5264  2.3526  0.9189  1.7507  0.6422  11.293  3.6087 10.816  2.9061 0.4768305      4.633383  
1 1 1 -21 -16 16 o 12.238  2.1311 2.5203  0.6324  1.1416  0.9351  3.6822  0.8584  7.9644  3.3778 16.511  2.5995 -8.546691      4.262271  
1 1 1 -21 -16 17 o 5.6658  1.8882 -0.1057 0.5529  0.1976  0.8189  -0.3598 0.7496  6.1361  2.8352 5.1955  2.4945 0.9405837      3.776369  
1 1 1 -21 -15 2  o 4.8225  1.2603 0.2215  0.2043  0.4279  0.2171  -1.3675 0.6024  5.9857  1.7213 3.6593  1.8413 2.326475       2.520565  
1 1 1 -21 -15 3  o 5.6543  1.2448 0.2668  0.1666  0.0557  0.2021  0.7151  0.2945  3.7041  1.5705 7.6044  1.9318 -3.900281      2.489668  
1 1 1 -21 -15 4  o 3.9016  1.1237 0.0521  0.1607  0.2331  0.1940  -0.3440 0.2871  4.6484  1.6539 3.1549  1.5218 1.493526       2.247463  
1 1 1 -21 -15 5  o 5.8347  1.6269 0.3929  0.1969  0.3929  0.1969  ?       ?       5.8347  1.6269 ?       ?      ?              ?         
1 1 1 -21 -15 6  o 3.2543  1.5246 0.0000  0.0000  ?       ?       -0.1925 0.2491  ?       ?      3.2543  1.5246 ?              ?         
1 1 1 -21 -15 7  o 4.9215  1.0975 0.0418  0.1646  -0.3472 0.2126  0.6236  0.2600  2.5820  1.2596 7.2610  1.7975 -4.679061      2.194959  
1 1 1 -21 -15 8  o 3.0266  1.0183 -0.2151 0.1569  -0.2245 0.1925  -0.1964 0.2710  2.6699  1.2776 3.3833  1.5860 -0.7134085     2.036555  
1 1 1 -21 -15 9  o 4.6203  1.2318 0.1342  0.1419  0.0435  0.1637  0.4084  0.2846  3.3842  1.4232 5.8563  2.0109 -2.472104      2.463575  
1 1 1 -21 -15 10 o 4.1527  1.1380 0.1458  0.1409  0.2260  0.1714  -0.0213 0.2475  4.5720  1.5610 3.7333  1.6564 0.8387375      2.276030  
1 1 1 -21 -15 11 o 7.8012  1.0416 0.7224  0.1553  1.0381  0.2153  0.3799  0.2243  9.9151  1.0858 5.6873  1.7779 4.227772       2.083270  
1 1 1 -21 -15 12 o 9.6189  1.2513 0.0000  0.0000  ?       ?       0.9945  0.2407  ?       ?      9.6189  1.2513 ?              ?         
1 1 1 -21 -15 14 o 8.0776  1.3946 1.1008  0.2510  -0.5748 0.8029  1.2824  0.2643  5.1988  2.5150 10.956  1.2061 -5.757512      2.789244  
1 1 1 -21 -15 15 f 12.453  0.7943 1.6410  0.1966  1.8440  0.2784  1.4389  0.2777  13.266  1.0491 11.641  1.1928 1.624825       1.588556  
1 1 1 -21 -15 16 o 10.584  1.7085 0.9266  0.2048  0.8346  0.2120  2.2187  0.7947  8.8783  1.1939 12.290  3.2016 -3.411244      3.416921  
1 1 1 -21 -15 17 o 5.9844  1.9099 -0.5549 0.5643  1.0061  0.8149  -1.9936 0.7823  7.9907  3.2475 3.9781  2.0112 4.012520       3.819816  
1 1 1 -21 -15 18 o 4.3743  1.5480 -1.3995 0.5697  -2.0129 0.9165  -1.0133 0.7272  4.3246  2.1863 4.4240  2.1920 -0.9939957E-01 3.095900  
1 1 1 -21 -15 19 o 6.0616  1.9679 0.2034  0.5256  0.1852  0.8963  0.2130  0.6489  6.2638  2.9217 5.8595  2.6369 0.4042749      3.935708  
1 1 1 -21 -15 20 o 9.9877  2.3974 1.7532  0.5609  1.9815  0.9189  1.6176  0.7082  10.089  3.5983 9.8868  3.1689 0.2018623      4.794775  
1 1 1 -21 -14 1  o 3.7848  1.5884 0.0706  0.2032  0.0706  0.2032  ?       ?       3.7848  1.5884 ?       ?      ?              ?         
1 1 1 -21 -14 2  o 5.1238  1.7713 0.2863  0.2212  0.2863  0.2212  ?       ?       5.1238  1.7713 ?       ?      ?              ?         
1 1 1 -21 -14 3  f 4.0110  1.4117 -1.1233 0.4392  -1.1464 0.6725  -1.1061 0.5800  4.1857  2.0797 3.8363  1.9096 0.3494143      2.823453  
1 1 1 -21 -14 4  o 6.1425  1.9011 0.3066  0.4446  0.2140  0.6894  0.3726  0.5817  6.0720  2.7259 6.2131  2.6505 -0.1411686     3.802107  
1 1 1 -21 -14 5  o 2.5849  0.8972 -0.4018 0.1582  -0.2782 0.1961  -0.6328 0.2679  2.5852  1.2493 2.5845  1.2881 0.7362366E-03  1.794400  
1 1 1 -21 -14 8  o 5.3123  0.9999 0.1438  0.1426  -0.1759 0.1787  0.7047  0.2367  2.6904  1.2674 7.9343  1.5469 -5.243848      1.999771  
1 1 1 -21 -14 10 o 12.225  0.8027 1.4937  0.1873  2.2845  0.2986  0.9801  0.2406  14.832  1.0065 9.6186  1.2506 5.213431       1.605312  
1 1 1 -21 -14 11 o 6.8699  1.3602 0.5193  0.1802  0.5193  0.1802  ?       ?       6.8699  1.3602 ?       ?      ?              ?         
1 1 1 -21 -14 12 o 4.9712  0.9460 0.2387  0.1364  0.5392  0.1747  -0.2317 0.2186  7.0306  1.2904 2.9118  1.3836 4.118792       1.891967  
1 1 1 -21 -14 13 o 6.3237  1.6707 0.0000  0.0000  ?       ?       0.4582  0.2145  ?       ?      6.3237  1.6707 ?              ?         
1 1 1 -21 -14 14 o 4.6488  1.7554 0.0000  0.0000  ?       ?       0.2017  0.2230  ?       ?      4.6488  1.7554 ?              ?         
1 1 1 -21 -14 15 o 2.5638  1.2628 0.0000  0.0000  ?       ?       -0.4340 0.2274  ?       ?      2.5638  1.2628 ?              ?         
1 1 1 -21 -14 17 o 4.3002  1.7145 0.0000  0.0000  ?       ?       0.1470  0.2214  ?       ?      4.3002  1.7145 ?              ?         
1 1 1 -21 -14 18 o 5.7727  1.6207 0.3872  0.1947  0.3872  0.1947  ?       ?       5.7727  1.6207 ?       ?      ?              ?         
1 1 1 -21 -14 19 f 5.5375  1.8595 -0.3903 0.5677  -0.8608 0.8963  -0.0750 0.7337  5.2873  2.5807 5.7877  2.6778 -0.5003929     3.719007  
1 1 1 -21 -14 20 o 9.6537  2.4038 1.6531  0.5775  1.6200  0.9770  1.6709  0.7160  9.1055  3.6106 10.202  3.1744 -1.096350      4.807607  
1 1 1 -21 -14 21 o 6.5820  2.1227 -0.1264 0.6119  1.5369  1.0375  -1.0133 0.7577  8.6261  3.6028 4.5379  2.2457 4.088276       4.245395  
1 1 1 -21 -14 22 o 6.3037  2.0841 -0.8120 0.6488  1.6362  1.0875  -2.1646 0.8084  8.7017  3.6642 3.9057  1.9867 4.795998       4.168140  
1 1 1 -21 -13 1  o 5.6110  2.5508 0.0000  0.0000  ?       ?       0.0599  0.6261  ?       ?      5.6110  2.5508 ?              ?         
1 1 1 -21 -13 2  o 6.7561  1.1983 0.4861  0.1615  0.3308  0.2032  0.7524  0.2661  5.4095  1.6928 8.1028  1.6966 -2.693317      2.396637  
1 1 1 -21 -13 3  o 6.3292  1.6412 0.4577  0.2094  0.4577  0.2094  ?       ?       6.3292  1.6412 ?       ?      ?              ?         
1 1 1 -21 -13 4  f 9.7679  1.0873 1.0119  0.1933  2.0659  0.3086  0.3312  0.2480  14.056  1.0976 5.4792  1.8773 8.577267       2.174590  
1 1 1 -21 -13 5  o 8.1002  1.0240 0.7323  0.1571  0.7973  0.2049  0.6395  0.2449  8.7082  1.1765 7.4922  1.6763 1.216016       2.048000  
1 1 1 -21 -13 6  o 2.7818  0.9348 -0.2652 0.1493  -0.0887 0.1824  -0.6225 0.2596  3.0172  1.3731 2.5463  1.2689 0.4708910      1.869589  
1 1 1 -21 -13 7  o 7.9013  2.1094 0.7630  0.4929  0.2474  0.7247  1.2070  0.6724  6.5219  2.8709 9.2807  3.0913 -2.758813      4.218842  
1 1 1 -21 -13 8  o 6.1139  1.9023 -0.0357 0.5026  -0.8923 0.7748  0.5869  0.6605  4.9763  2.4236 7.2515  2.9329 -2.275255      3.804684  
1 1 1 -21 -13 9  o 8.3972  1.0560 0.7318  0.1773  0.7318  0.1773  ?       ?       8.3972  1.0560 ?       ?      ?              ?         
1 1 1 -21 -13 10 o 6.5776  0.9061 0.3226  0.1268  0.0336  0.1506  1.0240  0.2347  3.2684  1.3694 9.8868  1.1868 -6.618425      1.812122  
1 1 1 -21 -13 11 o 7.2816  0.9740 0.5663  0.1347  0.5455  0.1698  0.6016  0.2210  7.2190  1.1764 7.3442  1.5526 -0.1252170     1.947962  
1 1 1 -21 -13 12 o 9.6539  0.8654 0.8301  0.1451  0.4527  0.1731  1.7238  0.2663  6.4103  1.3891 12.898  1.0324 -6.487334      1.730709  
1 1 1 -21 -13 13 o 5.5520  1.7630 0.0000  0.0000  ?       ?       0.3440  0.2196  ?       ?      5.5520  1.7630 ?              ?         
1 1 1 -21 -13 14 o 3.6585  1.0903 0.0389  0.1382  0.0953  0.1818  -0.0383 0.2126  3.8465  1.5456 3.4705  1.5381 0.3760610      2.180513  
1 1 1 -21 -13 15 o 14.488  0.7943 2.1724  0.2230  2.1035  0.2806  2.2905  0.3672  14.254  0.9844 14.723  1.2469 -0.4689980     1.588646  
1 1 1 -21 -13 16 o 5.3038  0.9978 0.3030  0.1404  0.5778  0.1829  -0.0912 0.2190  7.2806  1.3031 3.3269  1.5115 3.953655       1.995633  
1 1 1 -21 -13 17 f 6.4334  1.7136 0.0000  0.0000  ?       ?       0.4763  0.2245  ?       ?      6.4334  1.7136 ?              ?         
1 1 1 -21 -13 18 o 10.864  1.2860 0.0000  0.0000  ?       ?       1.2556  0.2794  ?       ?      10.864  1.2860 ?              ?         
1 1 1 -21 -13 19 o 5.9767  1.6834 0.4123  0.2098  0.4123  0.2098  ?       ?       5.9767  1.6834 ?       ?      ?              ?         
1 1 1 -21 -13 20 o 4.7173  1.8088 0.0000  0.0000  ?       ?       0.2160  0.2398  ?       ?      4.7173  1.8088 ?              ?         
1 1 1 -21 -13 21 o 6.3447  2.0629 -0.0663 0.5734  0.7099  0.9593  -0.4979 0.7153  7.5797  3.3200 5.1098  2.4494 2.469889       4.125750  
1 1 1 -21 -13 22 o 7.4896  2.1549 0.7574  0.6225  -0.6140 1.0303  1.5458  0.7811  5.6213  2.7487 9.3579  3.3196 -3.736626      4.309887  
1 1 1 -21 -13 23 o 4.0420  2.0435 0.0000  0.0000  ?       ?       -1.9597 0.8108  ?       ?      4.0420  2.0435 ?              ?         
1 1 1 -21 -12 1  o 10.473  1.3974 0.0000  0.0000  ?       ?       1.1779  0.2927  ?       ?      10.473  1.3974 ?              ?         
1 1 1 -21 -12 2  o 3.3388  1.4632 -0.0157 0.1865  -0.0157 0.1865  ?       ?       3.3388  1.4632 ?       ?      ?              ?         
1 1 1 -21 -12 3  o 5.5618  1.8708 0.0000  0.0000  ?       ?       0.3405  0.2462  ?       ?      5.5618  1.8708 ?              ?         
1 1 1 -21 -12 4  o 3.3699  1.0457 -0.0377 0.1408  0.0657  0.1732  -0.2391 0.2419  3.6312  1.4901 3.1086  1.4674 0.5225677      2.091349  
1 1 1 -21 -12 5  o 7.1485  0.9992 0.4486  0.1455  0.1389  0.1768  1.0991  0.2562  4.0787  1.5562 10.218  1.2536 -6.139475      1.998328  
1 1 1 -21 -12 6  o 3.5031  1.5593 0.0000  0.0000  ?       ?       -0.0511 0.2214  ?       ?      3.5031  1.5593 ?              ?         
1 1 1 -21 -12 7  o 11.522  1.1629 0.0000  0.0000  ?       ?       1.3852  0.2680  ?       ?      11.522  1.1629 ?              ?         
1 1 1 -21 -12 9  o 5.3680  0.9041 0.1227  0.1334  -0.2043 0.1661  0.7168  0.2239  2.4975  1.1931 8.2385  1.3586 -5.741060      1.808122  
1 1 1 -21 -12 10 o 11.638  1.7841 1.7752  0.5175  0.1065  0.7631  3.1957  0.7041  6.4743  2.8882 16.801  2.0953 -10.32673      3.568219  
1 1 1 -21 -12 11 o 9.9933  1.9746 1.2916  0.5545  -0.2573 0.8649  2.3728  0.7226  6.1624  2.8727 13.824  2.7100 -7.661848      3.949222  
1 1 1 -21 -12 12 o 7.0347  1.2707 0.5334  0.1722  0.5334  0.1722  ?       ?       7.0347  1.2707 ?       ?      ?              ?         
1 1 1 -21 -12 14 o 11.175  0.7897 1.2901  0.1755  1.2096  0.2336  1.3945  0.2659  10.791  1.0823 11.559  1.1503 -0.7677879     1.579435  
1 1 1 -21 -12 16 o 6.2347  1.1219 0.4454  0.1423  0.5318  0.1914  0.3388  0.2127  6.9506  1.4257 5.5188  1.7326 1.431814       2.243762  
1 1 1 -21 -12 17 o 3.1181  0.9944 -0.1113 0.1389  0.0267  0.1860  -0.2851 0.2088  3.5310  1.5024 2.7051  1.3031 0.8259180      1.988827  
1 1 1 -21 -12 18 o 11.121  0.7906 1.2941  0.1756  1.3139  0.2433  1.2725  0.2537  11.225  1.0838 11.018  1.1513 0.2074137      1.581143  
1 1 1 -21 -12 19 o 8.7918  1.2824 0.0000  0.0000  ?       ?       0.8210  0.2255  ?       ?      8.7918  1.2824 ?              ?         
1 1 1 -21 -12 20 o 5.8762  1.8622 0.3970  0.2451  0.3970  0.2451  ?       ?       5.8762  1.8622 ?       ?      ?              ?         
1 1 1 -21 -12 21 o 3.5209  1.5987 -0.0857 0.2443  -0.0857 0.2443  ?       ?       3.5209  1.5987 ?       ?      ?              ?         
1 1 1 -21 -12 22 o 4.4418  1.5814 -1.8772 0.6294  -1.6854 0.9601  -2.0218 0.8334  4.7432  2.3716 4.1404  2.0925 0.6028538      3.162769  
1 1 1 -21 -12 23 o 5.1849  1.7895 -0.6820 0.5791  -0.9649 0.9948  -0.5370 0.7122  5.3882  2.6538 4.9816  2.4015 0.4066777      3.579087  
1 1 1 -21 -12 24 o 5.6415  1.9354 -0.6031 0.5925  0.5984  1.0617  -1.1464 0.7140  7.0067  3.2340 4.2762  2.1272 2.730501       3.870877  
1 1 1 -21 -12 25 o 6.0095  2.9258 -0.3127 1.1255  -0.3127 1.1255  ?       ?       6.0095  2.9258 ?       ?      ?              ?         
1 1 1 -21 -11 1  o 13.293  0.8229 1.7829  0.2139  2.4147  0.3363  1.3538  0.2772  15.231  1.1042 11.355  1.2204 3.875673       1.645790  
1 1 1 -21 -11 2  f 10.448  0.8468 1.0694  0.1649  0.9512  0.1959  1.3570  0.3055  9.5870  1.0216 11.309  1.3508 -1.721969      1.693661  
1 1 1 -21 -11 3  o 13.622  1.2471 0.0000  0.0000  ?       ?       1.9468  0.3397  ?       ?      13.622  1.2471 ?              ?         
1 1 1 -21 -11 4  o 7.7099  1.0974 0.6150  0.1692  0.6150  0.1692  ?       ?       7.7099  1.0974 ?       ?      ?              ?         
1 1 1 -21 -11 5  o 15.854  1.0236 2.5841  0.3246  2.5841  0.3246  ?       ?       15.854  1.0236 ?       ?      ?              ?         
1 1 1 -21 -11 6  o 7.8796  0.9083 0.6624  0.1380  0.7010  0.1854  0.6143  0.2068  8.2325  1.1257 7.5267  1.4259 0.7057748      1.816681  
1 1 1 -21 -11 7  o 13.100  0.9904 1.7637  0.2595  1.7637  0.2595  ?       ?       13.100  0.9904 ?       ?      ?              ?         
1 1 1 -21 -11 8  o 12.697  0.7646 1.4477  0.1797  2.6212  0.3238  0.9254  0.2160  15.953  1.0149 9.4417  1.1440 6.511197       1.529241  
1 1 1 -21 -11 9  o 11.402  0.9788 1.3368  0.2232  1.3368  0.2232  ?       ?       11.402  0.9788 ?       ?      ?              ?         
1 1 1 -21 -11 10 o 16.647  1.0320 2.8582  0.3436  2.8582  0.3436  ?       ?       16.647  1.0320 ?       ?      ?              ?         
1 1 1 -21 -11 11 o 4.2386  1.5818 0.0000  0.0000  ?       ?       0.1579  0.1799  ?       ?      4.2386  1.5818 ?              ?         
1 1 1 -21 -11 12 o 8.7314  1.0766 0.7878  0.1880  0.7878  0.1880  ?       ?       8.7314  1.0766 ?       ?      ?              ?         
1 1 1 -21 -11 13 o 10.457  1.8412 1.2633  0.5442  -0.3704 0.8038  2.6454  0.7393  5.8596  2.7440 15.053  2.4557 -9.193874      3.682421  
1 1 1 -21 -11 14 o 8.8955  0.9209 0.8120  0.1576  0.6430  0.2054  1.0542  0.2458  7.7224  1.3793 10.069  1.2204 -2.346306      1.841701  
1 1 1 -21 -11 15 o 7.2139  1.5683 0.6335  0.2093  0.6783  0.2216  0.2637  0.6367  7.9028  1.4564 6.5250  2.7780 1.377720       3.136637  
1 1 1 -21 -11 16 o 5.7767  1.7379 0.3713  0.2171  0.3713  0.2171  ?       ?       5.7767  1.7379 ?       ?      ?              ?         
1 1 1 -21 -11 17 o 11.200  1.1587 1.3093  0.2595  1.3093  0.2595  ?       ?       11.200  1.1587 ?       ?      ?              ?         
1 1 1 -21 -11 18 o 4.7983  1.2736 0.2136  0.1656  0.1994  0.2324  0.2282  0.2361  4.7106  1.7881 4.8860  1.8141 -0.1754007     2.547260  
1 1 1 -21 -11 19 o 10.330  1.3917 0.0000  0.0000  ?       ?       1.1376  0.2875  ?       ?      10.330  1.3917 ?              ?         
1 1 1 -21 -11 20 o 6.0810  1.7636 0.4241  0.2270  0.4241  0.2270  ?       ?       6.0810  1.7636 ?       ?      ?              ?         
1 1 1 -21 -11 21 o 6.8891  1.1316 0.5216  0.1894  0.9930  0.2666  0.0412  0.2692  9.6198  1.3858 4.1583  1.7894 5.461490       2.263277  
1 1 1 -21 -11 22 o 5.2548  1.8813 0.2944  0.2514  0.2944  0.2514  ?       ?       5.2548  1.8813 ?       ?      ?              ?         
1 1 1 -21 -11 23 o 4.1578  1.8072 0.0000  0.0000  ?       ?       0.0428  0.2798  ?       ?      4.1578  1.8072 ?              ?         
1 1 1 -21 -11 24 o 6.7834  2.1280 0.3261  0.6159  -0.4777 1.0182  0.7900  0.7735  5.9643  2.8743 7.6026  3.1389 -1.638228      4.256074  
1 1 1 -21 -11 25 o 5.2728  1.8194 -0.5225 0.5853  -0.6585 1.0496  -0.4611 0.7050  5.6117  2.7516 4.9340  2.3812 0.6777015      3.638894  
1 1 1 -21 -11 26 o 6.8093  2.2056 -0.2345 0.6108  2.0767  1.1739  -1.0924 0.7152  9.3130  3.8572 4.3056  2.1400 5.007443       4.411129  
1 1 1 -21 -10 1  o 13.064  1.1046 0.0000  0.0000  ?       ?       1.7677  0.2886  ?       ?      13.064  1.1046 ?              ?         
1 1 1 -21 -10 2  o 10.575  0.9818 1.1471  0.2077  1.1471  0.2077  ?       ?       10.575  0.9818 ?       ?      ?              ?         
1 1 1 -21 -10 4  o 4.1826  0.9953 0.0227  0.1244  -0.2168 0.1593  0.3972  0.1993  2.3933  1.1493 5.9720  1.6252 -3.578760      1.990514  
1 1 1 -21 -10 5  o 3.6123  0.9930 -0.1045 0.1278  -0.3679 0.1664  0.2733  0.1994  2.1302  1.0538 5.0944  1.6833 -2.964274      1.985930  
1 1 1 -21 -10 6  o 11.551  1.0826 0.0000  0.0000  ?       ?       1.3748  0.2501  ?       ?      11.551  1.0826 ?              ?         
1 1 1 -21 -10 7  o 24.989  1.2262 0.0000  0.0000  ?       ?       6.4838  0.6128  ?       ?      24.989  1.2262 ?              ?         
1 1 1 -21 -10 8  o 4.0869  1.4685 0.1538  0.1533  0.1538  0.1533  ?       ?       4.0869  1.4685 ?       ?      ?              ?         
1 1 1 -21 -10 9  o 7.5470  1.1641 0.5888  0.1757  0.5888  0.1757  ?       ?       7.5470  1.1641 ?       ?      ?              ?         
1 1 1 -21 -10 10 o 8.4946  1.2437 0.0000  0.0000  ?       ?       0.7494  0.2113  ?       ?      8.4946  1.2437 ?              ?         
1 1 1 -21 -10 11 o 8.1113  1.2053 0.6820  0.1955  0.6820  0.1955  ?       ?       8.1113  1.2053 ?       ?      ?              ?         
1 1 1 -21 -10 14 o 5.7860  1.2465 0.3677  0.1567  0.3543  0.2117  0.3839  0.2331  5.6785  1.7180 5.8935  1.8065 -0.2149444     2.492976  
1 1 1 -21 -10 15 o 7.3741  3.1486 0.4555  0.8221  0.4555  0.8221  ?       ?       7.3741  3.1486 ?       ?      ?              ?         
1 1 1 -21 -10 16 o 3.6796  1.6230 -0.0342 0.2330  -0.0342 0.2330  ?       ?       3.6796  1.6230 ?       ?      ?              ?         
1 1 1 -21 -10 17 o 5.8117  1.9050 0.0000  0.0000  ?       ?       0.3665  0.2553  ?       ?      5.8117  1.9050 ?              ?         
1 1 1 -21 -10 18 o 4.2685  1.7073 0.1218  0.2203  0.1218  0.2203  ?       ?       4.2685  1.7073 ?       ?      ?              ?         
1 1 1 -21 -10 19 o 3.9886  1.1744 0.0022  0.1742  0.2104  0.2276  -0.2917 0.2704  4.7582  1.7785 3.2190  1.5341 1.539274       2.348729  
1 1 1 -21 -10 20 o 14.234  0.9617 2.0168  0.2650  1.5797  0.3299  2.8125  0.4451  12.201  1.3520 16.268  1.3680 -4.067590      1.923351  
1 1 1 -21 -10 21 o 8.4637  1.7616 0.8172  0.2883  0.8172  0.2883  ?       ?       8.4637  1.7616 ?       ?      ?              ?         
1 1 1 -21 -10 23 o 6.8604  1.3706 0.5346  0.2111  0.8410  0.3112  0.2736  0.2873  8.4711  1.8860 5.2496  1.9893 3.221501       2.741275  
1 1 1 -21 -10 24 o 2.6356  1.3200 0.0000  0.0000  ?       ?       -0.7731 0.3013  ?       ?      2.6356  1.3200 ?              ?         
1 1 1 -21 -10 25 o 8.1137  2.0104 0.6350  0.6233  -2.3171 1.1335  1.9145  0.7463  4.9031  2.4728 11.324  3.1705 -6.421202      4.020834  
1 1 1 -21 -10 26 o 5.2387  1.8431 -0.8981 0.6536  -0.9649 1.2658  -0.8737 0.7631  5.7906  2.8738 4.6868  2.3084 1.103798       3.686177  
1 1 1 -21 -9  1  o 5.5033  1.3933 0.3358  0.1978  -0.8124 0.6600  0.4492  0.2073  4.6663  2.2622 6.3403  1.6270 -1.674037      2.786517  
1 1 1 -21 -9  2  o 11.168  0.7449 1.2910  0.1648  1.3451  0.2217  1.2241  0.2465  11.456  0.9675 10.879  1.1329 0.5765772      1.489819  
1 1 1 -21 -9  3  o 4.0375  0.8455 0.0420  0.1209  0.3794  0.1499  -0.5851 0.2044  5.9253  1.3003 2.1498  1.0812 3.775494       1.691032  
1 1 1 -21 -9  4  o 14.892  0.9814 0.0000  0.0000  ?       ?       2.2680  0.2923  ?       ?      14.892  0.9814 ?              ?         
1 1 1 -21 -9  5  o 16.994  0.7336 2.9419  0.2489  3.1375  0.3660  2.7737  0.3393  17.515  1.0449 16.474  1.0299 1.041471       1.467185  
1 1 1 -21 -9  6  o 13.925  0.7304 1.9785  0.2029  1.9860  0.2782  1.9700  0.2967  13.962  0.9961 13.887  1.0684 0.7544804E-01  1.460768  
1 1 1 -21 -9  7  o 17.271  0.8431 2.8441  0.2769  2.4163  0.3343  3.7790  0.4942  15.384  1.0864 19.158  1.2897 -3.774185      1.686285  
1 1 1 -21 -9  8  o 3.7078  1.0531 0.0010  0.1252  -0.1192 0.1584  0.2011  0.2044  2.7104  1.2502 4.7052  1.6950 -1.994809      2.106246  
1 1 1 -21 -9  9  o 16.229  0.7422 2.6792  0.2407  2.5632  0.3330  2.8061  0.3483  15.861  1.0498 16.596  1.0494 -0.7346888     1.484378  
1 1 1 -21 -9  10 o 4.5356  1.6402 0.0000  0.0000  ?       ?       0.1843  0.1915  ?       ?      4.5356  1.6402 ?              ?         
1 1 1 -21 -9  11 o 8.2249  0.9679 0.6782  0.1475  1.1759  0.2344  0.3518  0.1898  10.733  1.0919 5.7170  1.5983 5.015795       1.935714  
1 1 1 -21 -9  12 o 17.408  0.8701 2.9022  0.2860  3.7766  0.5177  2.5180  0.3431  19.117  1.3541 15.698  1.0929 3.418227       1.740112  
1 1 1 -21 -9  13 o 18.372  0.7784 3.4542  0.2858  3.4932  0.4122  3.4181  0.3968  18.465  1.1161 18.278  1.0854 0.1874981      1.556800  
1 1 1 -21 -9  14 o 7.9812  1.1080 0.7140  0.1715  0.9958  0.2386  0.4129  0.2466  9.8209  1.2146 6.1415  1.8534 3.679430       2.215945  
1 1 1 -21 -9  15 o 6.0268  1.8886 0.0000  0.0000  ?       ?       0.3986  0.2528  ?       ?      6.0268  1.8886 ?              ?         
1 1 1 -21 -9  16 o 6.2022  1.9697 -0.3446 0.5612  -1.2997 0.8157  0.5139  0.7733  4.8631  2.3954 7.5413  3.1275 -2.678133      3.939467  
1 1 1 -21 -9  17 o 14.488  2.1417 2.8457  0.6301  1.5159  0.9189  4.0259  0.8657  10.269  3.6048 18.707  2.3138 -8.437706      4.283472  
1 1 1 -21 -9  18 o 15.322  0.8710 2.4296  0.2651  2.6283  0.4042  2.2796  0.3512  15.844  1.2755 14.800  1.1865 1.043399       1.742058  
1 1 1 -21 -9  19 o 6.3633  2.0502 0.0000  0.0000  ?       ?       0.4518  0.2961  ?       ?      6.3633  2.0502 ?              ?         
1 1 1 -21 -9  20 o 16.022  1.2846 0.0000  0.0000  ?       ?       2.6986  0.4116  ?       ?      16.022  1.2846 ?              ?         
1 1 1 -21 -9  21 o 4.3639  1.3750 -0.0724 0.2453  -0.2032 0.3342  0.0806  0.3614  3.8826  1.8005 4.8453  2.0787 -0.9626992     2.750095  
1 1 1 -21 -9  22 o 6.2914  2.1176 0.0000  0.0000  ?       ?       0.4549  0.3155  ?       ?      6.2914  2.1176 ?              ?         
1 1 1 -21 -9  23 o 10.653  1.1408 1.2448  0.2424  1.1327  0.3378  1.3638  0.3481  10.126  1.6679 11.179  1.5570 -1.053105      2.281691  
1 1 1 -21 -9  26 o 6.4340  2.0569 0.1794  0.6172  -0.9552 1.0956  0.7069  0.7471  5.6173  2.7668 7.2507  3.0443 -1.633347      4.113755  
1 1 1 -21 -9  27 o 5.2135  1.8320 -1.1603 0.7357  -2.7027 1.3796  -0.5473 0.8697  5.1038  2.5959 5.3231  2.5857 -0.2192240     3.663984  
1 1 1 -21 -8  1  o 14.087  1.0098 2.0338  0.2845  2.0338  0.2845  ?       ?       14.087  1.0098 ?       ?      ?              ?         
1 1 1 -21 -8  2  o 9.8159  2.1267 1.1960  0.4662  0.9294  0.7319  1.3780  0.6048  8.9107  3.2081 10.721  2.7929 -1.810533      4.253452  
1 1 1 -21 -8  3  o 16.638  1.8564 3.2047  0.5742  2.1243  0.8116  4.2873  0.8124  13.281  3.1076 19.994  2.0317 -6.713058      3.712764  
1 1 1 -21 -8  4  o 13.152  0.9761 0.0000  0.0000  ?       ?       1.7569  0.2568  ?       ?      13.152  0.9761 ?              ?         
1 1 1 -21 -8  5  o 5.7713  1.6258 0.0000  0.0000  ?       ?       0.3574  0.1957  ?       ?      5.7713  1.6258 ?              ?         
1 1 1 -21 -8  6  o 25.255  0.9378 6.5189  0.4720  5.8575  0.6413  7.3007  0.6973  23.856  1.3441 26.653  1.3080 -2.797348      1.875524  
1 1 1 -21 -8  7  o 16.529  0.7438 2.7691  0.2443  2.8809  0.3697  2.6826  0.3255  16.810  1.0998 16.247  1.0016 0.5623074      1.487516  
1 1 1 -21 -8  8  o 9.7528  0.7832 0.9612  0.1519  0.8364  0.2050  1.1133  0.2263  9.0522  1.1325 10.453  1.0823 -1.401036      1.566494  
1 1 1 -21 -8  9  o 6.3348  1.6209 0.4339  0.2062  0.4339  0.2062  ?       ?       6.3348  1.6209 ?       ?      ?              ?         
1 1 1 -21 -8  10 o 9.2672  0.8671 0.8813  0.1586  1.0682  0.2290  0.7087  0.2200  10.233  1.1188 8.3018  1.3251 1.930916       1.734227  
1 1 1 -21 -8  11 o 12.791  0.7574 1.6252  0.1911  1.4222  0.2466  1.9306  0.3024  11.822  1.0429 13.761  1.0987 -1.939069      1.514854  
1 1 1 -21 -8  12 o 8.3538  1.9604 0.5833  0.2375  1.0569  0.8778  0.5459  0.2467  9.6283  3.5086 7.0793  1.7502 2.548932       3.920885  
1 1 1 -21 -8  13 o 6.5391  0.9088 0.3175  0.1748  1.0846  0.2488  -0.4300 0.2456  10.293  1.2084 2.7847  1.3577 7.508654       1.817544  
1 1 1 -21 -8  14 o 12.348  0.9221 1.5613  0.2271  1.7336  0.3318  1.4095  0.3115  12.994  1.2768 11.703  1.3308 1.290671       1.844214  
1 1 1 -21 -8  16 o 14.848  0.8621 2.2549  0.2551  2.4733  0.3810  2.0775  0.3434  15.491  1.2297 14.205  1.2086 1.286132       1.724173  
1 1 1 -21 -8  17 o 14.619  0.9063 2.2219  0.2642  2.0098  0.3687  2.4456  0.3788  13.882  1.3282 15.356  1.2333 -1.474828      1.812505  
1 1 1 -21 -8  18 o 6.4856  2.0869 -0.2599 0.5737  0.5008  0.9568  -0.6870 0.7169  7.8463  3.3750 5.1249  2.4555 2.721453       4.173740  
1 1 1 -21 -8  19 o 6.7516  2.0939 0.0000  0.0000  ?       ?       0.5247  0.3119  ?       ?      6.7516  2.0939 ?              ?         
1 1 1 -21 -8  20 o 14.618  0.9703 2.2245  0.2823  1.9839  0.3798  2.5216  0.4221  13.737  1.3824 15.499  1.3618 -1.761296      1.940504  
1 1 1 -21 -8  21 o 3.5513  1.6987 0.0000  0.0000  ?       ?       -0.3837 0.3395  ?       ?      3.5513  1.6987 ?              ?         
1 1 1 -21 -8  22 o 15.882  1.1125 2.6578  0.3480  2.3114  0.4473  3.1892  0.5540  14.641  1.5274 17.123  1.6178 -2.481362      2.224926  
1 1 1 -21 -8  23 o 13.863  1.4129 0.0000  0.0000  ?       ?       2.0560  0.3917  ?       ?      13.863  1.4129 ?              ?         
1 1 1 -21 -8  24 o 5.4320  1.4885 0.2760  0.2331  0.3688  0.3341  0.1880  0.3253  5.8423  2.1605 5.0218  2.0482 0.8205457      2.977024  
1 1 1 -21 -8  25 o 8.8777  1.4469 0.9546  0.2549  1.1907  0.3617  0.7215  0.3594  10.131  1.8540 7.6245  2.2218 2.506485       2.893736  
1 1 1 -21 -8  26 o 8.2683  2.1279 0.0000  0.0000  ?       ?       0.8504  0.3539  ?       ?      8.2683  2.1279 ?              ?         
1 1 1 -21 -8  27 o 7.1117  3.0577 0.0000  0.0000  ?       ?       0.7419  0.7848  ?       ?      7.1117  3.0577 ?              ?         
1 1 1 -21 -8  28 o 7.3489  2.3682 0.7710  0.7039  1.3820  1.3409  0.5386  0.8270  7.9879  3.6656 6.7099  2.9995 1.278030       4.736405  
1 1 1 -21 -7  1  f 9.7981  0.7564 0.9907  0.1459  1.1676  0.2040  0.8053  0.2087  10.725  0.9510 8.8717  1.1764 1.852980       1.512731  
1 1 1 -21 -7  2  f 22.852  0.8442 5.2503  0.3824  4.6107  0.5028  6.1286  0.5891  21.233  1.1839 24.471  1.2037 -3.237766      1.688368  
1 1 1 -21 -7  3  o 15.089  0.7345 2.3052  0.2211  2.4724  0.3275  2.1653  0.2997  15.586  1.0506 14.591  1.0268 0.9942389      1.469027  
1 1 1 -21 -7  4  o 14.728  0.7015 2.1710  0.2050  1.9473  0.2703  2.4738  0.3145  13.851  0.9759 15.604  1.0079 -1.752802      1.402904  
1 1 1 -21 -7  5  o 19.002  1.9882 3.2045  0.6595  1.0561  0.7790  8.6407  1.2392  9.6092  3.3242 28.395  2.1821 -18.78541      3.976430  
1 1 1 -21 -7  6  o 17.494  0.7905 3.0073  0.2712  3.7004  0.4395  2.5813  0.3445  19.054  1.1533 15.933  1.0813 3.121687       1.580925  
1 1 1 -21 -7  7  o 4.6870  1.1839 0.1965  0.1399  0.1714  0.1870  0.2285  0.2109  4.4468  1.6196 4.9272  1.7273 -0.4803929     2.367849  
1 1 1 -21 -7  8  o 13.938  0.7514 1.9051  0.2058  2.4347  0.3274  1.5591  0.2646  15.485  1.0572 12.390  1.0679 3.095261       1.502713  
1 1 1 -21 -7  9  o 11.367  0.7923 1.3125  0.1799  1.2770  0.2474  1.3523  0.2621  11.207  1.1037 11.528  1.1369 -0.3201761     1.584520  
1 1 1 -21 -7  10 o 14.261  0.7817 2.0577  0.2221  1.8145  0.3034  2.3382  0.3259  13.352  1.1362 15.171  1.0740 -1.819160      1.563492  
1 1 1 -21 -7  11 o 13.453  0.8626 1.8368  0.2310  1.7362  0.3093  1.9637  0.3475  13.047  1.1854 13.860  1.2536 -0.8125200     1.725298  
1 1 1 -21 -7  12 o 11.402  1.3847 0.0000  0.0000  ?       ?       1.3368  0.3158  ?       ?      11.402  1.3847 ?              ?         
1 1 1 -21 -7  14 o 23.802  2.1337 0.0000  0.0000  ?       ?       6.0775  1.0157  ?       ?      23.802  2.1337 ?              ?         
1 1 1 -21 -7  15 o 9.6020  1.1323 0.9864  0.2078  1.2285  0.2950  0.7477  0.2929  10.924  1.3503 8.2803  1.8180 2.643476       2.264637  
1 1 1 -21 -7  16 o 20.287  0.9300 4.1678  0.3742  4.7508  0.5765  3.7433  0.4919  21.483  1.3416 19.091  1.2883 2.392126       1.860013  
1 1 1 -21 -7  17 o 21.655  0.9131 4.7489  0.3921  5.5103  0.6035  4.1929  0.5157  23.126  1.3048 20.185  1.2775 2.940836       1.826110  
1 1 1 -21 -7  18 f 23.812  0.9505 5.8911  0.4512  5.9709  0.6672  5.8238  0.6124  23.926  1.3943 23.698  1.2921 0.2272720      1.900979  
1 1 1 -21 -7  19 o 8.8017  2.3255 0.5765  0.5868  1.9339  0.9964  -0.1443 0.7260  11.600  3.7628 6.0032  2.7338 5.596922       4.651093  
1 1 1 -21 -7  20 o 6.9546  2.1206 0.0000  0.0000  ?       ?       0.5595  0.3217  ?       ?      6.9546  2.1206 ?              ?         
1 1 1 -21 -7  22 o 3.4416  1.6638 -0.4780 0.3491  -0.4780 0.3491  ?       ?       3.4416  1.6638 ?       ?      ?              ?         
1 1 1 -21 -7  23 o 6.8943  1.5013 0.3714  0.2785  -0.1370 0.3616  1.1126  0.4366  4.2197  1.9237 9.5689  2.3054 -5.349175      3.002594  
1 1 1 -21 -7  25 o 11.645  1.2577 1.5325  0.2846  1.3392  0.3981  1.7345  0.4069  10.735  1.9239 12.556  1.6204 -1.821486      2.515308  
1 1 1 -21 -7  26 o 7.4758  2.3931 0.7264  0.4040  0.7264  0.4040  ?       ?       7.4758  2.3931 ?       ?      ?              ?         
1 1 1 -21 -7  27 o 11.141  1.8388 0.0000  0.0000  ?       ?       1.4159  0.4097  ?       ?      11.141  1.8388 ?              ?         
1 1 1 -21 -7  28 o 6.2252  2.8390 0.0000  0.0000  ?       ?       0.2680  0.7890  ?       ?      6.2252  2.8390 ?              ?         
1 1 1 -21 -6  1  o 12.975  0.9825 1.7096  0.2550  1.7096  0.2550  ?       ?       12.975  0.9825 ?       ?      ?              ?         
1 1 1 -21 -6  2  o 23.690  0.8787 5.7466  0.4159  5.4827  0.5899  6.0074  0.5865  23.134  1.2750 24.245  1.2095 -1.110739      1.757383  
1 1 1 -21 -6  3  f 20.858  0.8322 4.4166  0.3460  3.9552  0.4748  4.9394  0.5054  19.690  1.2057 22.025  1.1473 -2.334391      1.664319  
1 1 1 -21 -6  4  o 12.662  0.6887 1.6225  0.1744  1.5869  0.2446  1.6594  0.2486  12.520  0.9770 12.804  0.9709 -0.2837772     1.377375  
1 1 1 -21 -6  5  o 7.2650  0.9432 0.4771  0.1443  0.0615  0.1822  1.1750  0.2361  3.7693  1.5345 10.761  1.0972 -6.991364      1.886389  
1 1 1 -21 -6  6  o 10.123  0.9022 0.9774  0.1684  0.6301  0.2109  1.5891  0.2799  7.7322  1.4163 12.514  1.1182 -4.782181      1.804474  
1 1 1 -21 -6  7  o 23.096  1.5064 5.6421  0.6910  5.1989  1.0093  6.0331  0.9480  22.156  2.2777 24.036  1.9720 -1.879969      3.012750  
1 1 1 -21 -6  8  o 15.120  0.7819 2.3073  0.2346  1.9316  0.3211  2.7376  0.3436  13.794  1.1638 16.446  1.0446 -2.651697      1.563867  
1 1 1 -21 -6  9  o 17.344  1.0736 0.0000  0.0000  ?       ?       3.0469  0.3724  ?       ?      17.344  1.0736 ?              ?         
1 1 1 -21 -6  10 o 10.464  1.3061 1.1162  0.2733  1.1162  0.2733  ?       ?       10.464  1.3061 ?       ?      ?              ?         
1 1 1 -21 -6  11 o 8.7941  1.7197 0.0000  0.0000  ?       ?       0.8251  0.2917  ?       ?      8.7941  1.7197 ?              ?         
1 1 1 -21 -6  12 f 4.6095  1.2423 0.0711  0.1840  0.3374  0.2534  -0.2258 0.2676  5.7719  1.8978 3.4471  1.6035 2.324778       2.484506  
1 1 1 -21 -6  13 o 18.766  0.9871 3.5331  0.3643  3.2126  0.4666  4.0331  0.5828  17.726  1.3163 19.807  1.4713 -2.080799      1.974159  
1 1 1 -21 -6  14 o 13.816  1.0110 1.7886  0.2608  3.0802  0.4406  1.0922  0.3235  17.357  1.2691 10.275  1.5742 7.081969       2.022097  
1 1 1 -21 -6  15 o 8.7497  1.7522 0.8259  0.2958  0.8259  0.2958  ?       ?       8.7497  1.7522 ?       ?      ?              ?         
1 1 1 -21 -6  16 o 17.649  1.2736 3.1958  0.4496  3.1958  0.4496  ?       ?       17.649  1.2736 ?       ?      ?              ?         
1 1 1 -21 -6  17 o 20.097  1.2645 0.0000  0.0000  ?       ?       4.1435  0.5083  ?       ?      20.097  1.2645 ?              ?         
1 1 1 -21 -6  18 o 20.229  1.2965 4.2095  0.5246  4.2095  0.5246  ?       ?       20.229  1.2965 ?       ?      ?              ?         
1 1 1 -21 -6  19 f 11.227  1.1497 1.3349  0.2569  1.4721  0.3624  1.1963  0.3642  11.842  1.5301 10.611  1.7163 1.231650       2.299351  
1 1 1 -21 -6  20 o 12.525  2.0334 1.2273  0.6052  4.3873  1.1271  -0.0529 0.7174  18.910  2.9801 6.1398  2.7673 12.77058       4.066798  
1 1 1 -21 -6  21 o 5.6223  2.0975 0.3094  0.3163  0.3094  0.3163  ?       ?       5.6223  2.0975 ?       ?      ?              ?         
1 1 1 -21 -6  22 f 14.604  1.0411 2.1800  0.2981  1.7014  0.3861  2.8867  0.4692  12.656  1.5254 16.552  1.4173 -3.895659      2.082240  
1 1 1 -21 -6  24 o 7.6537  1.6709 0.7051  0.2754  0.6664  0.3497  0.7684  0.4469  7.4554  2.1979 7.8520  2.5173 -0.3965487     3.341807  
1 1 1 -21 -6  25 f 5.2798  2.2379 0.0000  0.0000  ?       ?       0.1612  0.4101  ?       ?      5.2798  2.2379 ?              ?         
1 1 1 -21 -6  27 o 7.9241  2.0672 0.9102  0.3918  0.6410  1.1626  0.9447  0.4162  7.3577  3.3915 8.4904  2.3646 -1.132707      4.134390  
1 1 1 -21 -6  28 o 7.2165  2.1057 0.3868  0.6837  -2.4599 1.2287  1.6636  0.8229  4.8874  2.4781 9.5456  3.4051 -4.658227      4.211432  
1 1 1 -21 -6  29 o 7.3028  2.3366 0.8416  0.7239  0.6284  1.3231  0.9326  0.8649  7.1167  3.3920 7.4889  3.2145 -0.3721972     4.673232  
1 1 1 -21 -5  1  f 18.577  1.0651 0.0000  0.0000  ?       ?       3.5037  0.3957  ?       ?      18.577  1.0651 ?              ?         
1 1 1 -21 -5  2  o 10.304  0.7473 1.0764  0.1540  1.0791  0.2176  1.0736  0.2181  10.317  1.0544 10.291  1.0595 0.2664757E-01  1.494692  
1 1 1 -21 -5  3  o 4.4705  1.5913 0.1790  0.1796  0.1790  0.1796  ?       ?       4.4705  1.5913 ?       ?      ?              ?         
1 1 1 -21 -5  4  o 11.699  0.7279 1.3481  0.1680  1.1106  0.2192  1.6866  0.2617  10.479  1.0459 12.918  1.0127 -2.439182      1.455879  
1 1 1 -21 -5  5  f 4.5526  1.7137 0.1609  0.2121  0.1609  0.2121  ?       ?       4.5526  1.7137 ?       ?      ?              ?         
1 1 1 -21 -5  6  o 5.8119  1.6607 0.0000  0.0000  ?       ?       0.3558  0.2027  ?       ?      5.8119  1.6607 ?              ?         
1 1 1 -21 -5  7  o 15.166  0.8149 2.2835  0.2447  2.7386  0.3777  1.9543  0.3212  16.443  1.1486 13.889  1.1564 2.553881       1.629878  
1 1 1 -21 -5  8  o 24.118  1.5740 6.1030  0.7547  6.0364  1.1255  6.1574  1.0174  23.934  2.3512 24.302  2.0932 -0.3676319     3.147909  
1 1 1 -21 -5  9  o 12.557  2.0912 1.8658  0.6047  0.4089  0.9213  2.9682  0.8015  8.3443  3.4324 16.769  2.3898 -8.424374      4.182369  
1 1 1 -21 -5  10 o 20.898  1.2541 0.0000  0.0000  ?       ?       4.4345  0.5242  ?       ?      20.898  1.2541 ?              ?         
1 1 1 -21 -5  11 o 24.624  1.0520 6.0965  0.4961  6.5398  0.8439  5.8625  0.6132  25.228  1.6726 24.020  1.2765 1.207113       2.104000  
1 1 1 -21 -5  13 o 4.9677  2.0735 0.0000  0.0000  ?       ?       0.0740  0.3433  ?       ?      4.9677  2.0735 ?              ?         
1 1 1 -21 -5  14 o 10.796  1.1781 1.1815  0.2490  1.1005  0.3167  1.3126  0.4029  10.347  1.5302 11.244  1.7916 -0.8972588     2.356116  
1 1 1 -21 -5  16 o 7.2923  1.2615 0.5632  0.2303  1.0359  0.3077  -0.0392 0.3473  10.010  1.5368 4.5750  2.0009 5.434597       2.522953  
1 1 1 -21 -5  17 o 8.9716  1.3047 0.9547  0.2550  1.6078  0.3450  0.1675  0.3788  12.494  1.3806 5.4493  2.2142 7.044524       2.609386  
1 1 1 -21 -5  18 o 22.263  0.9455 4.9737  0.4155  4.3034  0.5380  5.9644  0.6541  20.460  1.3148 24.065  1.3590 -3.604887      1.890943  
1 1 1 -21 -5  19 o 6.8247  1.1591 0.2534  0.2644  1.1357  0.3475  -0.9597 0.4075  10.413  1.6685 3.2363  1.6095 7.176839       2.318260  
1 1 1 -21 -5  20 o 14.317  1.0879 2.1755  0.3080  2.4570  0.4276  1.8719  0.4441  15.352  1.3926 13.281  1.6718 2.070690       2.175855  
1 1 1 -21 -5  21 o 18.435  2.2655 4.3134  0.7880  2.0121  1.0520  7.2538  1.1892  11.693  3.8669 25.178  2.3616 -13.48510      4.530991  
1 1 1 -21 -5  23 o 11.271  1.3945 1.4544  0.2947  2.2551  0.4316  0.7550  0.4034  14.579  1.4802 7.9638  2.3638 6.614793       2.788964  
1 1 1 -21 -5  24 o 17.192  1.2107 3.2517  0.4151  3.3772  0.5750  3.1150  0.5999  17.609  1.6327 16.775  1.7881 0.8338184      2.421393  
1 1 1 -21 -5  25 o 7.1537  2.4376 0.0000  0.0000  ?       ?       0.6227  0.4180  ?       ?      7.1537  2.4376 ?              ?         
1 1 1 -21 -5  26 o 5.4839  1.4357 -0.1660 0.2974  -1.1259 0.4204  0.7954  0.4207  3.0491  1.5343 7.9187  2.4270 -4.869553      2.871336  
1 1 1 -21 -5  27 o 9.0829  2.3652 0.0000  0.0000  ?       ?       1.0674  0.4338  ?       ?      9.0829  2.3652 ?              ?         
1 1 1 -21 -5  28 o 9.0915  1.6428 1.0527  0.3003  1.1055  0.4258  1.0005  0.4237  9.3529  2.2911 8.8302  2.3550 0.5227289      3.285562  
1 1 1 -21 -5  29 o 6.0126  2.9931 -1.0375 1.4264  -1.0375 1.4264  ?       ?       6.0126  2.9931 ?       ?      ?              ?         
1 1 1 -21 -4  1  o 8.4922  0.9350 0.6641  0.1422  0.2355  0.1754  1.4876  0.2431  4.8548  1.5788 12.130  1.0020 -7.274756      1.869903  
1 1 1 -21 -4  2  o 7.5577  0.9990 0.6172  0.1444  0.8904  0.2044  0.3449  0.2040  9.3803  1.0893 5.7350  1.6749 3.645337       1.997972  
1 1 1 -21 -4  4  o 16.036  0.8124 2.6031  0.2602  2.6197  0.3781  2.5881  0.3587  16.080  1.1756 15.992  1.1215 0.8792210E-01  1.624767  
1 1 1 -21 -4  5  o 13.627  0.8434 1.8720  0.2291  1.6692  0.3133  2.1051  0.3358  12.834  1.2205 14.421  1.1644 -1.587485      1.686877  
1 1 1 -21 -4  6  o 22.707  0.8636 5.1738  0.3903  4.7047  0.5223  5.7672  0.5874  21.555  1.2116 23.860  1.2309 -2.305260      1.727150  
1 1 1 -21 -4  7  o 40.371  1.2925 16.708  1.0419  15.976  1.4241  17.552  1.5284  39.435  1.8056 41.308  1.8500 -1.872875      2.585096  
1 1 1 -21 -4  9  o 10.344  2.2299 0.6882  0.5211  2.3252  1.0020  0.0814  0.6101  14.258  3.5284 6.4294  2.7277 7.828829       4.459838  
1 1 1 -21 -4  10 o 26.723  1.7320 7.5379  0.9143  6.1630  1.2779  8.9795  1.3086  24.104  2.6509 29.342  2.2299 -5.237726      3.464081  
1 1 1 -21 -4  11 o 33.377  1.6092 12.356  0.9916  9.4233  1.6281  14.085  1.2502  29.700  2.7409 37.054  1.6870 -7.354408      3.218447  
1 1 1 -21 -4  12 o 21.797  0.9334 4.8300  0.4066  4.5904  0.5713  5.0759  0.5789  21.243  1.3447 22.352  1.2949 -1.108929      1.866826  
1 1 1 -21 -4  13 f 10.890  1.2194 1.2710  0.2512  1.5381  0.3449  0.9692  0.3667  12.285  1.4039 9.4962  1.9942 2.788332       2.438847  
1 1 1 -21 -4  14 o 10.769  1.3042 1.2916  0.2602  1.8188  0.3615  0.7252  0.3747  13.363  1.3525 8.1748  2.2304 5.188627       2.608397  
1 1 1 -21 -4  15 o 15.803  1.1003 2.4806  0.3403  2.1783  0.4305  2.9843  0.5557  14.582  1.4761 17.023  1.6322 -2.440799      2.200683  
1 1 1 -21 -4  16 o 7.6496  2.0995 0.6378  0.3308  0.6378  0.3308  ?       ?       7.6496  2.0995 ?       ?      ?              ?         
1 1 1 -21 -4  17 o 32.092  1.5649 0.0000  0.0000  ?       ?       10.655  1.0044  ?       ?      32.092  1.5649 ?              ?         
1 1 1 -21 -4  18 o 6.3446  2.3811 0.0000  0.0000  ?       ?       0.3600  0.4088  ?       ?      6.3446  2.3811 ?              ?         
1 1 1 -21 -4  20 o 6.5982  2.4115 0.0000  0.0000  ?       ?       0.4235  0.4149  ?       ?      6.5982  2.4115 ?              ?         
1 1 1 -21 -4  21 o 7.2939  2.2132 0.2373  0.6232  -0.6090 1.0222  0.7380  0.7863  6.3681  3.0100 8.2197  3.2454 -1.851588      4.426392  
1 1 1 -21 -4  22 o 9.2487  2.3989 0.0000  0.0000  ?       ?       1.0249  0.4474  ?       ?      9.2487  2.3989 ?              ?         
1 1 1 -21 -4  25 o 7.4514  1.3664 0.3904  0.3310  1.4700  0.4431  -0.9730 0.4979  11.246  2.0455 3.6566  1.8123 7.589548       2.732859  
1 1 1 -21 -4  27 o 11.829  1.8952 0.0000  0.0000  ?       ?       1.6003  0.4484  ?       ?      11.829  1.8952 ?              ?         
1 1 1 -21 -4  28 o 15.872  1.6827 2.8227  0.5342  2.8227  0.5342  ?       ?       15.872  1.6827 ?       ?      ?              ?         
1 1 1 -21 -4  29 o 7.2467  3.4654 0.6846  1.4103  0.6846  1.4103  ?       ?       7.2467  3.4654 ?       ?      ?              ?         
1 1 1 -21 -3  1  o 5.7175  0.8322 0.1980  0.1505  0.8205  0.2065  -0.5059 0.2196  9.0008  1.1473 2.4343  1.2058 6.566501       1.664390  
1 1 1 -21 -3  2  o 16.751  1.1995 0.0000  0.0000  ?       ?       2.8431  0.4019  ?       ?      16.751  1.1995 ?              ?         
1 1 1 -21 -3  3  f 18.818  0.8256 3.5816  0.3106  3.5857  0.4332  3.5773  0.4456  18.832  1.1500 18.804  1.1848 0.2839851E-01  1.651203  
1 1 1 -21 -3  4  o 22.637  0.8821 5.1898  0.3991  5.3575  0.5630  5.0204  0.5659  23.010  1.2235 22.264  1.2710 0.7458954      1.764157  
1 1 1 -21 -3  6  o 22.104  0.8639 4.8096  0.3753  5.6874  0.6029  4.2540  0.4796  23.695  1.2721 20.513  1.1691 3.181942       1.727728  
1 1 1 -21 -3  7  o 26.587  0.9919 7.1851  0.5266  6.6940  0.7421  7.6834  0.7475  25.659  1.4460 27.516  1.3583 -1.857586      1.983889  
1 1 1 -21 -3  8  o 12.670  1.3900 0.0000  0.0000  ?       ?       1.6302  0.3522  ?       ?      12.670  1.3900 ?              ?         
1 1 1 -21 -3  9  o 14.751  0.9303 2.2202  0.2726  2.4209  0.3773  2.0007  0.3944  15.467  1.2196 14.034  1.4053 1.433187       1.860690  
1 1 1 -21 -3  10 o 15.798  2.4952 0.0000  0.0000  ?       ?       2.6196  0.7884  ?       ?      15.798  2.4952 ?              ?         
1 1 1 -21 -3  11 o 16.643  2.1300 3.1670  0.6507  2.4970  1.0698  3.5603  0.8197  14.774  3.6396 18.513  2.2138 -3.739423      4.260010  
1 1 1 -21 -3  12 o 20.690  1.3007 0.0000  0.0000  ?       ?       4.3397  0.5382  ?       ?      20.690  1.3007 ?              ?         
1 1 1 -21 -3  14 o 18.994  0.9495 3.6701  0.3606  3.7980  0.5126  3.5448  0.5073  19.326  1.3262 18.663  1.3590 0.6630974      1.898903  
1 1 1 -21 -3  15 o 9.3285  1.5129 1.0042  0.2890  1.3280  0.3733  0.5201  0.4565  11.374  1.6411 7.2835  2.5422 4.090007       3.025872  
1 1 1 -21 -3  16 o 7.6096  2.5951 0.0000  0.0000  ?       ?       0.5915  0.4738  ?       ?      7.6096  2.5951 ?              ?         
1 1 1 -21 -3  17 o 23.207  1.3746 0.0000  0.0000  ?       ?       5.5134  0.6380  ?       ?      23.207  1.3746 ?              ?         
1 1 1 -21 -3  18 o 18.509  0.9976 3.3353  0.3588  2.7291  0.4478  4.4220  0.5996  16.300  1.3737 20.719  1.4471 -4.418409      1.995279  
1 1 1 -21 -3  19 o 7.4354  1.3470 0.1963  0.2747  -0.4704 0.3411  1.4265  0.4633  3.4763  1.6724 11.394  2.1121 -7.918159      2.694058  
1 1 1 -21 -3  20 o 12.258  1.5789 1.5637  0.3871  1.5637  0.3871  ?       ?       12.258  1.5789 ?       ?      ?              ?         
1 1 1 -21 -3  21 o 15.071  1.6710 0.0000  0.0000  ?       ?       2.3980  0.5037  ?       ?      15.071  1.6710 ?              ?         
1 1 1 -21 -3  22 o 8.6840  2.3092 0.8370  0.6390  -0.3313 1.0512  1.5216  0.8047  6.7428  3.1525 10.625  3.3751 -3.882369      4.618362  
1 1 1 -21 -3  23 o 12.240  1.3743 1.6879  0.3262  1.8011  0.4483  1.5604  0.4756  12.858  1.7432 11.622  2.1252 1.235756       2.748633  
1 1 1 -21 -3  24 o 7.0241  1.5549 0.3511  0.3062  -0.2526 0.4054  1.1522  0.4670  4.2566  1.9775 9.7916  2.4001 -5.534969      3.109852  
1 1 1 -21 -3  25 o 7.1423  1.7190 0.5957  0.3376  0.9421  0.4326  0.0561  0.5400  8.7277  2.4034 5.5569  2.4585 3.170813       3.438087  
1 1 1 -21 -3  26 o 5.2640  2.2440 0.1444  0.4164  0.1444  0.4164  ?       ?       5.2640  2.2440 ?       ?      ?              ?         
1 1 1 -21 -3  28 o 4.3831  1.4422 -0.2052 0.3104  -0.0275 0.4303  -0.3980 0.4481  4.7107  2.1321 4.0556  1.9427 0.6551228      2.884468  
1 1 1 -21 -3  29 o 5.9748  2.9854 -1.1706 1.4853  -1.1706 1.4853  ?       ?       5.9748  2.9854 ?       ?      ?              ?         
1 1 1 -21 -2  1  o 27.881  1.3310 0.0000  0.0000  ?       ?       7.8881  0.7422  ?       ?      27.881  1.3310 ?              ?         
1 1 1 -21 -2  2  o 26.470  1.0628 7.1294  0.5495  7.1425  0.8762  7.1208  0.7056  26.439  1.6569 26.500  1.3313 -0.6009102E-01 2.125504  
1 1 1 -21 -2  3  o 30.065  1.3368 9.2971  0.8037  9.2458  1.1247  9.3506  1.1489  29.987  1.8753 30.143  1.9057 -0.1560764     2.673615  
1 1 1 -21 -2  4  o 20.672  0.8580 4.2243  0.3505  5.0131  0.5496  3.6837  0.4550  22.257  1.2346 19.087  1.1918 3.170443       1.716001  
1 1 1 -21 -2  5  o 13.426  0.9479 1.6141  0.2369  1.0233  0.2876  2.8595  0.4176  10.039  1.4325 16.813  1.2419 -6.774001      1.895857  
1 1 1 -21 -2  6  f 28.186  0.9888 7.8877  0.5505  7.0151  0.7134  9.1721  0.8656  26.311  1.3558 30.060  1.4397 -3.749075      1.977610  
1 1 1 -21 -2  7  o 33.768  1.1105 11.498  0.7459  10.628  0.9933  12.623  1.1295  32.329  1.5362 35.207  1.6040 -2.877888      2.220983  
1 1 1 -21 -2  8  f 37.170  1.2105 14.107  0.8998  13.998  1.2798  14.215  1.2653  37.020  1.7285 37.321  1.6952 -0.3008575     2.421043  
1 1 1 -21 -2  9  o 24.974  1.3672 0.0000  0.0000  ?       ?       6.3220  0.6829  ?       ?      24.974  1.3672 ?              ?         
1 1 1 -21 -2  10 o 13.275  1.0247 1.7926  0.2711  1.8220  0.3701  1.7585  0.3982  13.402  1.3807 13.147  1.5145 0.2548466      2.049451  
1 1 1 -21 -2  11 o 24.722  1.6991 5.7503  0.7901  8.4874  1.4530  4.6011  0.9415  28.407  2.5575 21.037  2.2377 7.369808       3.398256  
1 1 1 -21 -2  12 o 18.866  1.9434 3.5232  0.7067  4.8359  1.2126  2.8480  0.8697  21.311  2.8451 16.421  2.6482 4.889635       3.886807  
1 1 1 -21 -2  13 o 22.678  1.3238 5.3924  0.5346  5.5333  0.6323  5.0392  1.0012  23.354  1.3538 22.001  2.2754 1.352556       2.647659  
1 1 1 -21 -2  14 o 35.893  1.2083 13.204  0.8672  12.859  1.2232  13.552  1.2297  35.413  1.7271 36.373  1.6904 -0.9598236     2.416624  
1 1 1 -21 -2  15 o 23.431  1.4381 0.0000  0.0000  ?       ?       5.5986  0.6739  ?       ?      23.431  1.4381 ?              ?         
1 1 1 -21 -2  16 o 11.065  1.5863 1.4144  0.3358  1.7919  0.4366  0.8673  0.5255  13.209  1.6525 8.9216  2.7084 4.287087       3.172695  
1 1 1 -21 -2  17 o 25.346  1.4962 0.0000  0.0000  ?       ?       6.5872  0.7584  ?       ?      25.346  1.4962 ?              ?         
1 1 1 -21 -2  18 o 17.989  1.5192 0.0000  0.0000  ?       ?       3.3336  0.5466  ?       ?      17.989  1.5192 ?              ?         
1 1 1 -21 -2  19 o 19.200  1.0292 3.8013  0.3945  3.7461  0.5401  3.8643  0.5775  19.066  1.4165 19.333  1.4936 -0.2664566     2.058470  
1 1 1 -21 -2  20 o 7.4978  2.3938 0.6154  0.4044  0.6154  0.4044  ?       ?       7.4978  2.3938 ?       ?      ?              ?         
1 1 1 -21 -2  22 o 8.5946  2.5141 0.2011  0.6756  2.0194  1.2925  -0.4825 0.7924  11.455  4.2465 5.7344  2.6924 5.720374       5.028099  
1 1 1 -21 -2  23 o 8.1557  2.5513 0.0000  0.0000  ?       ?       0.8098  0.4617  ?       ?      8.1557  2.5513 ?              ?         
1 1 1 -21 -2  24 o 4.0824  1.9600 0.0000  0.0000  ?       ?       -0.5372 0.4626  ?       ?      4.0824  1.9600 ?              ?         
1 1 1 -21 -2  25 o 11.720  1.5249 1.6009  0.3464  2.7293  0.5227  0.7173  0.4625  15.821  1.6518 7.6194  2.5638 8.201638       3.049891  
1 1 1 -21 -2  26 o 4.8614  1.5728 -0.1645 0.3512  0.0058  0.4692  -0.3812 0.5294  5.1180  2.2745 4.6049  2.1728 0.5131021      3.145550  
1 1 1 -21 -2  27 o 5.7530  2.3934 0.2634  0.4551  0.2634  0.4551  ?       ?       5.7530  2.3934 ?       ?      ?              ?         
1 1 1 -21 -2  28 o 4.0433  1.9495 0.0000  0.0000  ?       ?       -0.4732 0.4698  ?       ?      4.0433  1.9495 ?              ?         
1 1 1 -21 -2  30 o 6.5592  2.2536 -0.1151 0.6920  1.5716  1.5434  -0.5396 0.7742  8.0759  3.7856 5.0426  2.4463 3.033350       4.507248  
1 1 1 -21 -1  1  o 38.221  1.2232 14.905  0.9331  14.154  1.2695  15.787  1.3760  37.190  1.7067 39.253  1.7528 -2.062317      2.446490  
1 1 1 -21 -1  2  o 16.961  0.8755 2.9111  0.2967  2.7504  0.4171  3.0757  0.4222  16.483  1.2653 17.439  1.2104 -0.9564934     1.750995  
1 1 1 -21 -1  3  o 18.411  0.9044 3.4445  0.3306  3.2820  0.4911  3.5791  0.4471  17.997  1.3644 18.824  1.1875 -0.8269691     1.808743  
1 1 1 -21 -1  4  o 37.050  1.6400 13.954  1.1965  12.755  1.5385  15.789  1.9032  35.147  2.1887 38.953  2.4429 -3.806164      3.279982  
1 1 1 -21 -1  5  o 13.821  1.0195 1.9053  0.2727  2.6732  0.4141  1.3170  0.3625  16.262  1.2733 11.380  1.5926 4.882197       2.038980  
1 1 1 -21 -1  6  o 18.014  0.9000 3.2707  0.3238  3.0485  0.4452  3.5200  0.4717  17.366  1.2819 18.663  1.2637 -1.297401      1.800000  
1 1 1 -21 -1  7  o 16.315  0.9411 2.6482  0.3043  2.2405  0.4034  3.1869  0.4636  14.878  1.3555 17.752  1.3059 -2.873855      1.882247  
1 1 1 -21 -1  8  o 36.836  1.6807 0.0000  0.0000  ?       ?       13.823  1.2382  ?       ?      36.836  1.6807 ?              ?         
1 1 1 -21 -1  9  o 21.390  0.9887 4.6098  0.4215  4.3399  0.5684  4.9395  0.6284  20.703  1.3728 22.077  1.4231 -1.373745      1.977301  
1 1 1 -21 -1  10 o 7.4715  2.3931 0.0000  0.0000  ?       ?       0.5716  0.4039  ?       ?      7.4715  2.3931 ?              ?         
1 1 1 -21 -1  11 o 27.396  1.0135 7.6127  0.5553  7.6738  0.7895  7.5529  0.7811  27.504  1.4353 27.287  1.4312 0.2164955      2.026947  
1 1 1 -21 -1  12 o 42.713  2.1231 18.358  1.7518  15.305  2.1614  24.204  2.9908  37.977  2.8457 47.449  3.1516 -9.472179      4.246191  
1 1 1 -21 -1  13 o 25.558  2.0297 0.0000  0.0000  ?       ?       6.7480  1.0375  ?       ?      25.558  2.0297 ?              ?         
1 1 1 -21 -1  14 o 38.614  1.2931 15.298  0.9978  15.491  1.4436  15.121  1.3807  38.830  1.8589 38.398  1.7979 0.4324684      2.586128  
1 1 1 -21 -1  15 o 31.372  1.1324 9.9452  0.7047  10.941  1.0838  9.2160  0.9276  32.693  1.6576 30.051  1.5433 2.641092       2.264860  
1 1 1 -21 -1  16 o 25.225  1.0589 6.4221  0.5309  7.3881  0.8025  5.6702  0.7080  26.893  1.4920 23.556  1.5029 3.336905       2.117702  
1 1 1 -21 -1  17 o 34.690  1.6221 12.625  1.1202  12.102  1.5022  13.280  1.6813  33.947  2.2126 35.434  2.3725 -1.487259      3.244146  
1 1 1 -21 -1  18 o 27.120  1.5099 0.0000  0.0000  ?       ?       7.5580  0.8190  ?       ?      27.120  1.5099 ?              ?         
1 1 1 -21 -1  19 o 3.0593  1.5390 -1.1816 0.4145  -1.1816 0.4145  ?       ?       3.0593  1.5390 ?       ?      ?              ?         
1 1 1 -21 -1  20 o 7.0344  1.4460 0.3494  0.3188  1.1120  0.4124  -0.7842 0.5027  10.024  2.1219 4.0448  1.9651 5.979334       2.892062  
1 1 1 -21 -1  21 o 10.320  2.4269 0.0000  0.0000  ?       ?       1.2083  0.4930  ?       ?      10.320  2.4269 ?              ?         
1 1 1 -21 -1  22 o 22.324  1.5165 0.0000  0.0000  ?       ?       5.2343  0.6771  ?       ?      22.324  1.5165 ?              ?         
1 1 1 -21 -1  23 o 12.784  2.4284 1.2720  0.6666  4.9908  1.4038  0.1893  0.7575  18.838  3.8590 6.7303  2.9491 12.10729       4.856889  
1 1 1 -21 -1  24 o 5.5743  1.5907 -0.0157 0.3345  0.5879  0.4512  -0.7530 0.4986  7.1799  2.5253 3.9687  1.9349 3.211228       3.181333  
1 1 1 -21 -1  25 o 9.6243  1.7329 1.1540  0.3392  1.3559  0.4692  0.9329  0.4910  10.655  2.2692 8.5931  2.6197 2.062335       3.465890  
1 1 1 -21 -1  26 o 9.3420  1.9498 1.1688  0.3959  1.3013  0.5114  0.9706  0.6253  10.180  2.5217 8.5039  2.9746 1.676389       3.899627  
1 1 1 -21 -1  27 o 10.470  1.6529 1.3426  0.3568  0.7973  0.4862  1.9792  0.5253  7.8345  2.6288 13.105  2.0043 -5.270695      3.305706  
1 1 1 -21 -1  28 o 6.5235  2.5424 0.5122  0.4781  0.5122  0.4781  ?       ?       6.5235  2.5424 ?       ?      ?              ?         
1 1 1 -21 -1  30 o 6.3012  2.1952 -0.4921 0.6845  1.4611  1.5369  -0.9754 0.7645  8.0096  3.7587 4.5928  2.2688 3.416876       4.390321  
1 1 1 -21 0   1  o 22.280  0.9054 4.8266  0.3945  6.0184  0.6463  4.1191  0.4980  24.377  1.3256 20.184  1.2336 4.192797       1.810804  
1 1 1 -21 0   2  o 17.393  0.9033 3.0213  0.3122  3.4083  0.4752  2.7275  0.4141  18.358  1.2943 16.427  1.2603 1.930782       1.806552  
1 1 1 -21 0   3  o 38.965  1.2604 15.498  0.9816  15.620  1.4160  15.385  1.3619  39.099  1.8108 38.831  1.7536 0.2684555      2.520732  
1 1 1 -21 0   4  o 18.685  1.0678 3.5462  0.3981  3.5821  0.5463  3.5055  0.5814  18.796  1.4531 18.574  1.5650 0.2225227      2.135631  
1 1 1 -21 0   5  o 28.748  1.9168 0.0000  0.0000  ?       ?       8.4632  1.1021  ?       ?      28.748  1.9168 ?              ?         
1 1 1 -21 0   6  o 17.199  0.9563 2.7553  0.3154  2.0299  0.3892  4.1429  0.5384  14.161  1.3743 20.238  1.3301 -6.077109      1.912525  
1 1 1 -21 0   7  o 19.865  0.9777 3.9553  0.3865  4.4337  0.5827  3.5796  0.5163  20.925  1.3924 18.805  1.3729 2.119926       1.955393  
1 1 1 -21 0   8  o 18.796  1.3648 3.5756  0.5130  3.5756  0.5130  ?       ?       18.796  1.3648 ?       ?      ?              ?         
1 1 1 -21 0   9  o 25.809  1.0119 6.6802  0.5194  6.0902  0.6913  7.4447  0.7869  24.519  1.4098 27.098  1.4519 -2.579372      2.023763  
1 1 1 -21 0   10 o 54.432  2.4059 0.0000  0.0000  ?       ?       30.759  2.6191  ?       ?      54.432  2.4059 ?              ?         
1 1 1 -21 0   11 o 27.245  1.0604 7.5211  0.5765  7.7136  0.8488  7.3562  0.7855  27.557  1.5400 26.933  1.4582 0.6242924      2.120843  
1 1 1 -21 0   12 o 37.431  1.2552 14.038  0.9278  12.674  1.2013  16.055  1.4607  35.252  1.7038 39.610  1.8438 -4.358501      2.510483  
1 1 1 -21 0   13 o 35.131  2.8224 13.078  1.9831  13.078  1.9831  ?       ?       35.131  2.8224 ?       ?      ?              ?         
1 1 1 -21 0   14 o 31.803  1.1611 10.223  0.7344  9.2510  0.9785  11.476  1.1114  30.098  1.6255 33.509  1.6583 -3.410814      2.322161  
1 1 1 -21 0   15 o 15.542  1.7192 0.0000  0.0000  ?       ?       2.4725  0.5344  ?       ?      15.542  1.7192 ?              ?         
1 1 1 -21 0   16 o 26.538  1.5189 0.0000  0.0000  ?       ?       7.1916  0.8062  ?       ?      26.538  1.5189 ?              ?         
1 1 1 -21 0   17 o 30.842  1.4990 9.3647  0.8834  8.1405  1.0746  11.916  1.5514  28.031  1.9169 33.654  2.3050 -5.623272      2.997904  
1 1 1 -21 0   20 o 7.4892  1.5847 0.5123  0.3330  1.1430  0.4428  -0.3085 0.5052  10.125  2.2458 4.8532  2.2365 5.272023       3.169446  
1 1 1 -21 0   21 o 16.892  1.1966 2.8157  0.3862  1.8758  0.4910  4.3400  0.6253  13.335  1.8411 20.449  1.5289 -7.114196      2.393120  
1 1 1 -21 0   22 o 3.5451  1.7462 -0.8823 0.4447  -0.8823 0.4447  ?       ?       3.5451  1.7462 ?       ?      ?              ?         
1 1 1 -21 0   23 o 11.155  2.1707 1.7385  0.7016  -0.6107 1.1957  2.9722  0.8665  6.7907  3.2313 15.519  2.8994 -8.727867      4.341381  
1 1 1 -21 0   24 o 7.3057  2.7045 0.0000  0.0000  ?       ?       0.6043  0.5239  ?       ?      7.3057  2.7045 ?              ?         
1 1 1 -21 0   26 o 11.824  1.8553 1.5508  0.4404  0.8899  0.5414  2.8431  0.7571  8.2860  2.7740 15.361  2.4643 -7.075386      3.710516  
1 1 1 -21 0   27 o 5.5051  1.6565 0.0115  0.3504  -0.4633 0.4841  0.5339  0.5077  4.2194  2.0207 6.7908  2.6253 -2.571322      3.312963  
1 1 1 -21 0   28 o 7.2261  2.0030 -0.4910 0.4524  -1.3052 0.5188  2.0952  0.9246  3.3881  1.7048 11.064  3.6250 -7.675984      4.005921  
1 1 1 -21 0   29 o 3.5360  1.7659 0.0000  0.0000  ?       ?       -1.1245 0.5163  ?       ?      3.5360  1.7659 ?              ?         
1 1 1 -21 0   30 o 6.2284  2.1102 -0.0703 0.7648  -2.1009 1.7709  0.3952  0.8479  5.9440  3.0057 6.5127  2.9628 -0.5687299     4.220497  
1 1 1 -21 1   1  o 27.389  1.0167 7.5832  0.5552  7.8677  0.8237  7.3464  0.7515  27.847  1.4790 26.930  1.3953 0.9171486      2.033326  
1 1 1 -21 1   2  o 44.915  1.4210 20.556  1.2706  19.175  1.6998  22.306  1.9127  43.243  1.9654 46.587  2.0529 -3.344368      2.842009  
1 1 1 -21 1   3  o 25.236  0.9644 6.4265  0.4860  6.0800  0.6660  6.8214  0.7109  24.511  1.3585 25.960  1.3692 -1.449150      1.928812  
1 1 1 -21 1   4  o 38.948  1.2879 15.439  1.0016  14.405  1.3741  16.611  1.4631  37.557  1.8293 40.338  1.8135 -2.781345      2.575867  
1 1 1 -21 1   5  o 17.432  1.1561 3.0852  0.3967  3.0690  0.5168  3.1085  0.6190  17.401  1.4851 17.463  1.7722 -0.6208229E-01 2.312211  
1 1 1 -21 1   7  o 9.9509  1.9871 1.0473  0.3815  1.0473  0.3815  ?       ?       9.9509  1.9871 ?       ?      ?              ?         
1 1 1 -21 1   8  o 37.938  1.2481 14.639  0.9460  14.039  1.3014  15.310  1.3775  37.121  1.7529 38.754  1.7772 -1.633148      2.496168  
1 1 1 -21 1   9  o 37.385  1.2459 13.987  0.9207  12.607  1.1958  15.996  1.4429  35.187  1.6991 39.583  1.8226 -4.395988      2.491779  
1 1 1 -21 1   10 o 6.2545  1.9604 -0.0395 0.4343  -2.2082 1.2554  0.2554  0.4629  6.1852  3.0267 6.3238  2.4923 -0.1386261     3.920763  
1 1 1 -21 1   11 o 23.234  1.0440 5.4344  0.4830  4.8063  0.6540  6.1882  0.7164  21.762  1.5026 24.706  1.4498 -2.943544      2.087963  
1 1 1 -21 1   12 o 34.375  1.2222 12.011  0.8388  11.139  1.1513  12.998  1.2244  33.044  1.7421 35.706  1.7146 -2.662231      2.444378  
1 1 1 -21 1   13 o 45.898  2.2636 22.538  2.0761  21.299  2.8907  23.857  2.9835  44.556  3.2439 47.240  3.1578 -2.683304      4.527104  
1 1 1 -21 1   14 o 21.232  1.5583 0.0000  0.0000  ?       ?       4.5931  0.6617  ?       ?      21.232  1.5583 ?              ?         
1 1 1 -21 1   16 f 25.231  1.5033 0.0000  0.0000  ?       ?       6.4884  0.7586  ?       ?      25.231  1.5033 ?              ?         
1 1 1 -21 1   17 o 15.201  1.5676 2.0681  0.4292  1.4385  0.5043  3.7217  0.8173  11.535  2.2668 18.867  2.1659 -7.332021      3.135185  
1 1 1 -21 1   18 f 17.619  1.7031 0.0000  0.0000  ?       ?       3.2001  0.6001  ?       ?      17.619  1.7031 ?              ?         
1 1 1 -21 1   20 f 13.042  1.9196 1.7962  0.5007  1.7962  0.5007  ?       ?       13.042  1.9196 ?       ?      ?              ?         
1 1 1 -21 1   21 o 15.897  1.7501 0.0000  0.0000  ?       ?       2.6524  0.5564  ?       ?      15.897  1.7501 ?              ?         
1 1 1 -21 1   22 o 18.391  1.1757 3.5553  0.4323  3.6907  0.6205  3.4277  0.6025  18.734  1.6560 18.047  1.6693 0.6869717      2.351311  
1 1 1 -21 1   23 o 9.1873  2.3151 1.0065  0.7020  -1.1997 1.3280  1.8621  0.8270  6.5835  3.1971 11.791  3.3493 -5.207616      4.630210  
1 1 1 -21 1   25 o 19.835  1.7660 4.3051  0.7006  4.3051  0.7006  ?       ?       19.835  1.7660 ?       ?      ?              ?         
1 1 1 -21 1   26 o 14.403  2.5935 0.0000  0.0000  ?       ?       2.5745  0.7198  ?       ?      14.403  2.5935 ?              ?         
1 1 1 -21 1   27 o 19.618  1.2324 4.1100  0.4732  5.4321  0.7617  3.2787  0.6040  22.104  1.7230 17.132  1.7627 4.971563       2.464886  
1 1 1 -21 1   28 o 6.0523  1.8661 0.2180  0.4512  0.5233  0.5268  -0.6220 0.8737  6.6674  2.6489 5.4371  2.6291 1.230269       3.732161  
1 1 1 -21 1   29 o 7.0192  1.5822 0.2931  0.3690  1.3525  0.5099  -0.8714 0.5346  10.153  2.5197 3.8858  1.9141 6.266802       3.164331  
1 1 1 -21 1   30 o 8.6837  2.4143 1.5892  0.7886  -0.8326 1.9032  2.0912  0.8665  6.6212  3.3166 10.746  3.5093 -4.125156      4.828611  
1 1 1 -21 2   1  o 22.208  1.5128 4.2135  0.4937  6.4922  1.3457  3.8592  0.5306  24.890  2.7033 19.527  1.3588 5.363052       3.025598  
1 1 1 -21 2   2  o 20.873  1.3457 0.0000  0.0000  ?       ?       4.4074  0.5618  ?       ?      20.873  1.3457 ?              ?         
1 1 1 -21 2   3  o 26.267  1.0277 6.9673  0.5382  7.2358  0.7993  6.7446  0.7279  26.719  1.4959 25.815  1.4098 0.9034805      2.055483  
1 1 1 -21 2   4  o 21.957  1.3748 0.0000  0.0000  ?       ?       4.8733  0.6037  ?       ?      21.957  1.3748 ?              ?         
1 1 1 -21 2   5  o 18.096  1.2459 3.0853  0.4285  2.5978  0.5170  4.1557  0.7661  16.004  1.6152 20.188  1.8975 -4.183697      2.491859  
1 1 1 -21 2   6  o 9.1536  1.4571 0.2958  0.3307  -0.3848 0.3885  2.0847  0.6299  4.0543  1.9002 14.253  2.2096 -10.19871      2.914288  
1 1 1 -21 2   8  o 43.871  1.4187 19.503  1.2382  18.044  1.6510  21.380  1.8721  42.032  1.9639 45.711  2.0478 -3.679150      2.837337  
1 1 1 -21 2   9  o 16.518  1.1496 2.7733  0.3778  3.1457  0.5407  2.4182  0.5280  17.616  1.5347 15.420  1.7120 2.196180       2.299169  
1 1 1 -21 2   10 o 18.383  1.0987 3.4123  0.4019  3.9319  0.5896  2.9612  0.5493  19.693  1.4969 17.072  1.6087 2.620762       2.197433  
1 1 1 -21 2   11 o 12.511  1.7699 1.5970  0.4429  1.5970  0.4429  ?       ?       12.511  1.7699 ?       ?      ?              ?         
1 1 1 -21 2   12 o 31.675  1.1624 10.180  0.7340  10.585  1.0904  9.8456  0.9926  32.232  1.6915 31.118  1.5949 1.113390       2.324821  
1 1 1 -21 2   13 o 22.135  2.4562 5.8777  0.9591  2.9399  1.4199  8.3422  1.3005  15.882  4.3457 28.388  2.2906 -12.50665      4.912483  
1 1 1 -21 2   14 o 49.736  1.6110 25.626  1.6007  24.446  2.2024  26.947  2.3304  48.532  2.2690 50.940  2.2874 -2.407478      3.221920  
1 1 1 -21 2   15 o 32.930  1.2019 11.090  0.7912  10.614  1.1065  11.587  1.1318  32.200  1.7181 33.660  1.6812 -1.460060      2.403869  
1 1 1 -21 2   16 o 19.145  1.6414 0.0000  0.0000  ?       ?       3.7456  0.6285  ?       ?      19.145  1.6414 ?              ?         
1 1 1 -21 2   17 o 11.555  1.8744 1.2088  0.4095  0.7299  0.4842  2.4107  0.7671  8.2759  2.6171 14.833  2.6842 -6.557534      3.748881  
1 1 1 -21 2   18 o 19.021  1.6809 3.7231  0.6394  3.7231  0.6394  ?       ?       19.021  1.6809 ?       ?      ?              ?         
1 1 1 -21 2   19 o 39.665  1.9083 0.0000  0.0000  ?       ?       16.447  1.5139  ?       ?      39.665  1.9083 ?              ?         
1 1 1 -21 2   20 o 30.001  1.1987 9.3618  0.7177  8.5498  0.9901  10.261  1.0418  28.608  1.7305 31.394  1.6592 -2.785912      2.397401  
1 1 1 -21 2   22 o 21.492  1.1749 4.8569  0.5043  4.7658  0.7285  4.9408  0.6988  21.266  1.7128 21.718  1.6087 -0.4524021     2.349843  
1 1 1 -21 2   23 o 13.331  2.7986 2.3892  0.7259  3.2360  1.4433  2.1025  0.8399  14.035  4.5264 12.626  3.2923 1.409411       5.597132  
1 1 1 -21 2   24 o 5.4168  2.3795 0.0425  0.4957  0.0425  0.4957  ?       ?       5.4168  2.3795 ?       ?      ?              ?         
1 1 1 -21 2   25 o 8.2139  1.7457 0.7299  0.3887  1.4900  0.5409  -0.0820 0.5590  11.050  2.5047 5.3779  2.4323 5.671915       3.491398  
1 1 1 -21 2   26 o 10.036  3.2548 0.0000  0.0000  ?       ?       1.4393  0.7456  ?       ?      10.036  3.2548 ?              ?         
1 1 1 -21 2   27 o 3.5109  1.7695 0.0000  0.0000  ?       ?       -1.5000 0.5691  ?       ?      3.5109  1.7695 ?              ?         
1 1 1 -21 2   28 o 6.2868  2.6700 0.0000  0.0000  ?       ?       0.3677  0.5856  ?       ?      6.2868  2.6700 ?              ?         
1 1 1 -21 2   30 o 8.9841  2.3831 1.6620  0.8247  -1.5886 1.8056  2.5188  0.9270  6.1905  3.1221 11.778  3.6013 -5.587140      4.766265  
1 1 1 -21 3   1  o 39.715  1.9826 16.565  1.5722  15.402  2.2098  17.757  2.2372  38.244  2.8891 41.186  2.7160 -2.941525      3.965276  
1 1 1 -21 3   2  o 19.830  1.4079 0.0000  0.0000  ?       ?       3.9782  0.5583  ?       ?      19.830  1.4079 ?              ?         
1 1 1 -21 3   3  o 17.852  0.9974 3.1461  0.3514  2.7670  0.4544  3.7105  0.5544  16.550  1.3729 19.154  1.4473 -2.604342      1.994848  
1 1 1 -21 3   4  o 49.911  1.5699 25.541  1.5667  25.597  2.2414  25.489  2.1908  49.950  2.2436 49.871  2.1965 0.7911301E-01  3.139819  
1 1 1 -21 3   5  o 14.779  1.6669 2.2146  0.4927  2.2146  0.4927  ?       ?       14.779  1.6669 ?       ?      ?              ?         
1 1 1 -21 3   6  o 24.121  1.2971 5.7843  0.6131  5.3054  0.7797  6.5600  0.9923  22.869  1.7047 25.373  1.9555 -2.503580      2.594219  
1 1 1 -21 3   7  o 16.668  1.1807 2.7863  0.3845  3.7100  0.5762  2.0447  0.5163  19.153  1.5041 14.182  1.8203 4.971009       2.361318  
1 1 1 -21 3   8  o 27.110  1.5583 7.4407  0.8449  7.4407  0.8449  ?       ?       27.110  1.5583 ?       ?      ?              ?         
1 1 1 -21 3   9  f 24.347  1.0579 5.8725  0.5095  5.1311  0.6639  6.9349  0.7947  22.521  1.4739 26.173  1.5181 -3.651808      2.115874  
1 1 1 -21 3   10 o 36.644  1.2584 13.578  0.9159  14.476  1.3953  12.898  1.2140  37.673  1.8518 35.614  1.7044 2.058926       2.516765  
1 1 1 -21 3   11 o 20.416  1.1124 4.1988  0.4524  4.6972  0.6751  3.7927  0.6094  21.507  1.5694 19.324  1.5768 2.182816       2.224731  
1 1 1 -21 3   12 o 17.653  2.6484 0.0000  0.0000  ?       ?       3.2594  0.9351  ?       ?      17.653  2.6484 ?              ?         
1 1 1 -21 3   13 o 22.946  2.0556 5.5805  0.8770  5.4958  1.5434  5.6209  1.0658  22.585  3.4168 23.308  2.2863 -0.7227917     4.111185  
1 1 1 -21 3   14 o 23.557  1.5634 0.0000  0.0000  ?       ?       5.6455  0.7366  ?       ?      23.557  1.5634 ?              ?         
1 1 1 -21 3   15 o 17.081  1.2334 2.8346  0.4050  1.9394  0.5168  4.2587  0.6518  13.733  1.8815 20.430  1.5953 -6.696341      2.466776  
1 1 1 -21 3   16 o 9.5482  2.7963 0.0000  0.0000  ?       ?       0.9909  0.5679  ?       ?      9.5482  2.7963 ?              ?         
1 1 1 -21 3   17 o 20.150  1.5907 4.1575  0.6410  4.1575  0.6410  ?       ?       20.150  1.5907 ?       ?      ?              ?         
1 1 1 -21 3   18 o 29.632  2.2843 0.0000  0.0000  ?       ?       9.2458  1.3538  ?       ?      29.632  2.2843 ?              ?         
1 1 1 -21 3   19 o 33.094  1.2394 11.368  0.8202  11.288  1.1668  11.446  1.1532  32.966  1.7697 33.221  1.7357 -0.2540665     2.478761  
1 1 1 -21 3   20 o 4.4698  2.1054 -0.4780 0.4929  -0.4780 0.4929  ?       ?       4.4698  2.1054 ?       ?      ?              ?         
1 1 1 -21 3   21 o 5.8341  1.6134 -0.3165 0.3757  0.7338  0.5112  -1.5501 0.5540  8.1427  2.6955 3.5255  1.7739 4.617179       3.226858  
1 1 1 -21 3   22 o 16.411  1.5112 2.7958  0.4511  4.5183  0.7196  1.6803  0.5790  20.689  1.7389 12.133  2.4719 8.556256       3.022310  
1 1 1 -21 3   23 o 5.7993  2.0209 -1.3447 0.7573  -2.3542 1.4901  -0.9932 0.8794  6.1878  3.0774 5.4108  2.6201 0.7770033      4.041716  
1 1 1 -21 3   24 o 5.7494  2.5514 0.0000  0.0000  ?       ?       0.0250  0.5875  ?       ?      5.7494  2.5514 ?              ?         
1 1 1 -21 3   25 o 5.9213  2.5714 0.0000  0.0000  ?       ?       0.1435  0.5656  ?       ?      5.9213  2.5714 ?              ?         
1 1 1 -21 3   26 o 5.9528  1.8897 0.0400  0.4698  0.1960  0.6050  -0.1969 0.7456  6.1112  2.6568 5.7944  2.6880 0.3167820      3.779415  
1 1 1 -21 3   27 o 16.975  1.3590 3.2746  0.4574  2.7714  0.6315  3.8303  0.6636  15.474  2.0404 18.477  1.7957 -3.003139      2.718056  
1 1 1 -21 3   28 o 19.843  1.5457 4.8268  0.5860  5.0593  0.7484  4.4583  0.9423  21.060  1.7768 18.625  2.5297 2.434883       3.091337  
1 1 1 -21 3   30 o 12.928  1.9980 2.3939  0.4283  2.3800  0.4825  2.4454  0.9302  14.388  1.6766 11.469  3.6274 2.919562       3.996075  
1 1 1 -21 4   1  o 30.872  1.7863 9.8965  1.0745  9.8670  1.7209  9.9154  1.3756  30.704  2.8024 31.039  2.2158 -0.3355122     3.572565  
1 1 1 -21 4   2  o 44.634  1.4231 20.027  1.2532  22.331  1.9761  18.477  1.6209  46.696  2.1159 42.571  1.9037 4.125069       2.846265  
1 1 1 -21 4   3  o 23.633  1.0192 5.4641  0.4739  6.7973  0.7550  4.5973  0.6088  25.934  1.4557 21.332  1.4270 4.601345       2.038440  
1 1 1 -21 4   4  o 37.398  1.7338 0.0000  0.0000  ?       ?       14.192  1.2968  ?       ?      37.398  1.7338 ?              ?         
1 1 1 -21 4   5  o 50.350  1.5981 25.858  1.6052  24.305  2.1766  27.710  2.3767  48.714  2.2340 51.986  2.2859 -3.272247      3.196276  
1 1 1 -21 4   6  o 25.548  1.3593 6.6592  0.6925  6.9069  0.9552  6.3849  1.0053  26.070  1.8320 25.025  2.0085 1.044817       2.718526  
1 1 1 -21 4   7  o 17.320  1.1578 3.0373  0.4009  2.9747  0.5589  3.1037  0.5755  17.137  1.6305 17.503  1.6441 -0.3658123     2.315549  
1 1 1 -21 4   8  o 31.625  1.1618 10.118  0.7322  10.327  1.0868  9.9440  0.9908  31.908  1.7031 31.342  1.5807 0.5659962      2.323570  
1 1 1 -21 4   9  o 47.183  1.8191 22.942  1.6202  23.252  2.7995  22.786  1.9868  47.165  2.9678 47.201  2.1046 -0.3546524E-01 3.638298  
1 1 1 -21 4   10 o 37.263  1.2936 14.144  0.9617  14.139  1.4103  14.149  1.3147  37.232  1.8940 37.294  1.7626 -0.6259155E-01 2.587280  
1 1 1 -21 4   11 o 34.685  1.2627 12.078  0.8617  13.291  1.3703  11.284  1.1082  36.060  1.9000 33.310  1.6635 2.749725       2.525320  
1 1 1 -21 4   12 o 15.105  3.1359 0.0000  0.0000  ?       ?       2.5043  0.9157  ?       ?      15.105  3.1359 ?              ?         
1 1 1 -21 4   13 f 32.382  1.9205 10.872  1.1976  11.472  2.0008  10.537  1.4950  32.879  3.0427 31.886  2.3443 0.9934864      3.841033  
1 1 1 -21 4   14 o 22.161  1.1641 4.9623  0.5136  5.6346  0.7653  4.4111  0.6929  23.521  1.6268 20.802  1.6655 2.718830       2.328125  
1 1 1 -21 4   15 o 19.080  1.2152 3.7199  0.4630  4.0158  0.6685  3.4471  0.6419  19.816  1.6869 18.344  1.7496 1.471972       2.430379  
1 1 1 -21 4   16 o 41.808  1.4165 18.042  1.1839  17.874  1.6936  18.203  1.6558  41.596  2.0357 42.020  1.9702 -0.4241829     2.833021  
1 1 1 -21 4   17 o 4.3752  2.1384 0.0000  0.0000  ?       ?       -1.1064 0.6218  ?       ?      4.3752  2.1384 ?              ?         
1 1 1 -21 4   18 o 9.8260  1.7427 -0.0856 0.4255  -0.9192 0.4831  2.8004  0.8988  3.7995  1.8642 15.853  2.9450 -12.05302      3.485421  
1 1 1 -21 4   19 o 19.283  1.2586 3.8822  0.4821  4.3519  0.6787  3.4037  0.6850  20.516  1.6540 18.050  1.8974 2.465702       2.517137  
1 1 1 -21 4   20 o 4.1609  2.0116 -0.7382 0.5106  -0.7382 0.5106  ?       ?       4.1609  2.0116 ?       ?      ?              ?         
1 1 1 -21 4   21 o 3.8265  1.9086 0.0000  0.0000  ?       ?       -1.4483 0.5940  ?       ?      3.8265  1.9086 ?              ?         
1 1 1 -21 4   22 o 23.595  1.2095 5.7106  0.5627  7.1177  0.8834  4.7501  0.7299  25.979  1.7003 21.210  1.7207 4.769478       2.419048  
1 1 1 -21 4   23 o 12.446  2.1902 2.3735  0.8089  -1.0335 1.5111  3.7419  0.9577  7.1364  3.4520 17.756  2.6967 -10.61963      4.380448  
1 1 1 -21 4   24 o 5.7855  2.5846 0.0000  0.0000  ?       ?       -0.0086 0.6131  ?       ?      5.7855  2.5846 ?              ?         
1 1 1 -21 4   25 o 12.415  2.6405 0.0000  0.0000  ?       ?       1.9187  0.6360  ?       ?      12.415  2.6405 ?              ?         
1 1 1 -21 4   26 o 11.293  1.8043 1.7184  0.5319  3.0908  0.7150  0.0168  0.7961  16.294  2.1940 6.2932  2.8651 10.00037       3.608666  
1 1 1 -21 4   28 o 18.228  2.6645 0.0000  0.0000  ?       ?       4.4317  0.9714  ?       ?      18.228  2.6645 ?              ?         
1 1 1 -21 4   29 o 3.9062  1.3485 -0.3274 0.2540  -0.2994 0.2803  -0.4557 0.6004  3.2050  1.5356 4.6075  2.2171 -1.402525      2.696976  
1 1 1 -21 4   30 o 4.8366  1.6820 -0.4952 0.3443  -0.6494 0.3741  0.3597  0.8810  3.2330  1.5946 6.4402  2.9620 -3.207202      3.363955  
1 1 1 -21 5   1  o 12.943  2.6695 1.6397  0.6438  2.3453  1.3522  1.4329  0.7321  14.416  4.3379 11.470  3.1124 2.946282       5.338937  
1 1 1 -21 5   2  o 62.486  1.9533 40.522  2.4388  41.327  3.5390  39.794  3.3655  63.039  2.8070 61.934  2.7170 1.104717       3.906569  
1 1 1 -21 5   3  o 13.305  1.7262 1.7961  0.4594  1.7961  0.4594  ?       ?       13.305  1.7262 ?       ?      ?              ?         
1 1 1 -21 5   4  o 62.352  1.9436 40.192  2.4180  41.742  3.5668  38.875  3.2892  63.409  2.8125 61.294  2.6832 2.115284       3.887104  
1 1 1 -21 5   5  o 31.380  1.5649 0.0000  0.0000  ?       ?       9.9630  0.9821  ?       ?      31.380  1.5649 ?              ?         
1 1 1 -21 5   6  o 19.827  1.3611 4.0327  0.5299  4.1864  0.6951  3.8193  0.8189  20.318  1.7106 19.336  2.1176 0.9825611      2.722170  
1 1 1 -21 5   8  o 41.037  1.3563 17.125  1.1126  16.444  1.5472  17.855  1.6011  40.191  1.9249 41.884  1.9113 -1.693264      2.712624  
1 1 1 -21 5   9  f 29.324  1.2943 8.7085  0.7303  8.8746  1.2150  8.6146  0.9138  29.476  2.0610 29.171  1.5663 0.3056717      2.588619  
1 1 1 -21 5   10 o 28.806  1.1934 8.1271  0.6700  9.7777  1.1095  7.1795  0.8406  30.999  1.7895 26.614  1.5793 4.385406       2.386757  
1 1 1 -21 5   11 o 21.604  1.6624 0.0000  0.0000  ?       ?       4.7459  0.7183  ?       ?      21.604  1.6624 ?              ?         
1 1 1 -21 5   12 o 16.378  1.9209 3.4998  0.5610  5.3644  0.7370  0.9318  0.8649  22.970  1.6043 9.7865  3.4909 13.18337       3.841854  
1 1 1 -21 5   13 o 32.682  2.1037 11.508  1.3258  10.399  2.1105  12.231  1.7039  31.085  3.3948 34.279  2.4854 -3.194288      4.207343  
1 1 1 -21 5   14 o 25.003  1.1855 6.3733  0.5925  6.4218  0.8534  6.3281  0.8233  25.088  1.7008 24.918  1.6519 0.1696167      2.370988  
1 1 1 -21 5   15 o 42.632  1.4786 18.719  1.2574  17.077  1.7152  20.627  1.8487  40.606  2.1120 44.658  2.0698 -4.052383      2.957141  
1 1 1 -21 5   16 o 20.369  1.6663 4.2413  0.6788  4.2413  0.6788  ?       ?       20.369  1.6663 ?       ?      ?              ?         
1 1 1 -21 5   17 f 11.231  2.2061 1.4198  0.4999  1.4288  0.6205  1.4030  0.8439  11.335  2.7593 11.128  3.4429 0.2060490      4.412188  
1 1 1 -21 5   18 o 4.8600  2.3224 0.0000  0.0000  ?       ?       -0.7562 0.6305  ?       ?      4.8600  2.3224 ?              ?         
1 1 1 -21 5   19 o 4.5083  2.1822 0.0000  0.0000  ?       ?       -0.9025 0.6079  ?       ?      4.5083  2.1822 ?              ?         
1 1 1 -21 5   20 o 9.7033  2.0085 1.0711  0.4213  0.8118  0.5764  1.3684  0.6172  8.5515  2.8622 10.855  2.8184 -2.303689      4.016920  
1 1 1 -21 5   21 o 30.243  1.2658 9.5901  0.7609  9.8973  1.1477  9.3492  1.0164  30.601  1.8754 29.885  1.7005 0.7158184      2.531537  
1 1 1 -21 5   22 o 29.111  1.2639 8.8438  0.7240  9.9940  1.1544  8.0981  0.9295  30.538  1.8901 27.685  1.6786 2.852526       2.527877  
1 1 1 -21 5   23 o 8.6828  1.3363 1.2474  0.3216  1.7064  0.3416  -2.3413 0.9552  12.767  1.3378 4.5982  2.3137 8.169239       2.672636  
1 1 1 -21 5   24 o 12.058  1.4325 1.3907  0.2666  1.2472  0.2927  2.0869  0.6449  10.904  1.3423 13.212  2.5310 -2.307878      2.864953  
1 1 1 -21 5   25 o 17.458  1.2618 3.5244  0.4009  3.8747  0.4952  2.8586  0.6827  19.170  1.2917 15.745  2.1679 3.425275       2.523524  
1 1 1 -21 5   26 o 23.201  1.7606 6.2787  0.7915  8.8020  1.2465  4.5737  1.0246  27.282  2.2844 19.119  2.6795 8.162838       3.521123  
1 1 1 -21 5   27 o 17.376  1.1139 2.9768  0.3253  2.7175  0.3652  3.9719  0.7155  16.093  1.1348 18.660  1.9172 -2.567049      2.227845  
1 1 1 -21 5   28 o 3.5332  1.7863 0.0000  0.0000  ?       ?       -1.7136 0.6238  ?       ?      3.5332  1.7863 ?              ?         
1 1 1 -21 5   29 o 16.281  1.1832 2.8498  0.3853  2.8498  0.3853  ?       ?       16.281  1.1832 ?       ?      ?              ?         
1 1 1 -21 6   1  o 9.8412  2.4732 -0.4123 0.6509  2.4728  1.3667  -1.2586 0.7402  14.803  4.3388 4.8798  2.3751 9.922944       4.946349  
1 1 1 -21 6   2  o 28.492  1.1261 8.2240  0.6413  7.9491  0.9103  8.4949  0.9036  28.012  1.6249 28.972  1.5595 -0.9604378     2.252208  
1 1 1 -21 6   3  o 44.930  2.0277 0.0000  0.0000  ?       ?       20.589  1.8221  ?       ?      44.930  2.0277 ?              ?         
1 1 1 -21 6   4  o 45.907  1.4784 21.479  1.3546  22.091  1.9909  20.952  1.8485  46.491  2.1412 45.322  2.0393 1.169464       2.956885  
1 1 1 -21 6   6  o 21.134  1.5080 4.5608  0.6156  6.2566  0.9101  3.1303  0.8358  24.814  1.8338 17.454  2.3944 7.359610       3.015929  
1 1 1 -21 6   7  o 24.154  1.0953 5.7771  0.5235  4.9719  0.6846  6.9107  0.8123  22.171  1.5439 26.137  1.5539 -3.965845      2.190513  
1 1 1 -21 6   8  o 37.556  1.2999 13.965  0.9570  16.206  1.5505  12.585  1.2164  39.891  1.9434 35.221  1.7268 4.670387       2.599770  
1 1 1 -21 6   9  o 13.003  2.0851 2.6902  0.6052  -2.4663 1.7846  3.3602  0.6433  7.8183  3.7766 18.188  1.7684 -10.36929      4.170105  
1 1 1 -21 6   10 o 45.420  1.4930 20.935  1.3443  22.631  2.0701  19.699  1.7679  46.946  2.2047 43.895  2.0138 3.051716       2.985986  
1 1 1 -21 6   11 o 29.946  1.2130 9.1283  0.7264  9.2367  1.0383  9.0243  1.0165  30.117  1.7238 29.774  1.7071 0.3430367      2.426043  
1 1 1 -21 6   12 o 30.011  1.5021 9.4256  0.8789  10.120  1.1510  8.4551  1.3610  31.470  1.8288 28.553  2.3834 2.916666       3.004154  
1 1 1 -21 6   13 o 33.131  2.0506 11.484  1.3066  11.981  2.1824  11.206  1.6313  33.453  3.2619 32.810  2.4860 0.6427765      4.101233  
1 1 1 -21 6   14 f 29.975  1.6743 0.0000  0.0000  ?       ?       9.1664  1.0038  ?       ?      29.975  1.6743 ?              ?         
1 1 1 -21 6   15 o 10.182  2.9639 0.0000  0.0000  ?       ?       1.1377  0.6399  ?       ?      10.182  2.9639 ?              ?         
1 1 1 -21 6   16 o 21.747  1.2308 4.8274  0.5341  4.5393  0.7266  5.1661  0.7879  21.049  1.7260 22.446  1.7550 -1.397327      2.461548  
1 1 1 -21 6   17 o 34.600  1.7531 12.683  1.2119  13.441  1.7273  11.948  1.7007  35.663  2.4218 33.538  2.5355 2.124901       3.506224  
1 1 1 -21 6   18 o 19.283  1.8275 3.8526  0.7048  3.8526  0.7048  ?       ?       19.283  1.8275 ?       ?      ?              ?         
1 1 1 -21 6   19 o 24.510  1.3742 6.3464  0.6670  5.4135  0.9488  7.2580  0.9379  22.622  2.0970 26.398  1.7764 -3.776503      2.748304  
1 1 1 -21 6   20 o 18.539  1.1153 3.5077  0.3711  3.4276  0.4357  3.7193  0.7082  18.311  1.1897 18.767  1.8868 -0.4558563     2.230523  
1 1 1 -21 6   21 f 19.593  1.2425 4.3542  0.4427  5.7279  0.5912  2.6012  0.6679  23.633  1.2509 15.553  2.1472 8.079571       2.484990  
1 1 1 -21 6   22 o 7.3265  1.4170 0.7048  0.2628  0.9593  0.2908  -0.4287 0.6138  9.5522  1.5224 5.1007  2.3903 4.451471       2.833964  
1 1 1 -21 6   23 o 12.216  1.9374 1.6312  0.3355  1.5547  0.3594  2.1485  0.9343  12.107  1.4844 12.325  3.5792 -0.2183514     3.874787  
1 1 1 -21 6   24 o 17.655  1.1846 3.2341  0.4183  3.2341  0.4183  ?       ?       17.655  1.1846 ?       ?      ?              ?         
1 1 1 -21 6   25 o 7.6290  2.0307 0.5881  0.4554  1.2231  0.6837  0.0816  0.6106  9.3881  3.1172 5.8698  2.6034 3.518289       4.061331  
1 1 1 -21 6   26 o 13.579  2.1083 2.5692  0.5733  3.1707  0.7731  1.8346  0.8544  16.215  2.3840 10.942  3.4779 5.272910       4.216553  
1 1 1 -21 6   27 o 11.644  3.7210 0.0000  0.0000  ?       ?       2.2525  0.9770  ?       ?      11.644  3.7210 ?              ?         
1 1 1 -21 6   28 o 6.9093  2.8460 0.0000  0.0000  ?       ?       0.5712  0.6343  ?       ?      6.9093  2.8460 ?              ?         
1 1 1 -21 6   29 f 13.137  1.6846 1.9823  0.4426  1.9823  0.4426  ?       ?       13.137  1.6846 ?       ?      ?              ?         
1 1 1 -21 7   1  o 22.644  1.3055 4.9147  0.5262  4.5842  0.6082  5.8976  1.0488  21.298  1.4279 23.989  2.1861 -2.690830      2.611082  
1 1 1 -21 7   2  o 41.986  1.3295 17.911  1.1157  18.814  1.6097  17.076  1.5477  43.007  1.8714 40.965  1.8891 2.041897       2.659092  
1 1 1 -21 7   3  o 17.563  0.9841 2.6821  0.2910  2.3690  0.3246  3.9630  0.6566  15.350  1.0573 19.776  1.6602 -4.425698      1.968267  
1 1 1 -21 7   4  o 17.261  1.3183 3.0273  0.4549  2.9004  0.6353  3.1608  0.6516  16.887  1.8811 17.634  1.8475 -0.7469082     2.636653  
1 1 1 -21 7   5  o 22.397  1.2122 5.0981  0.5414  4.9222  0.7885  5.2549  0.7446  22.017  1.7906 22.778  1.6346 -0.7607441     2.424480  
1 1 1 -21 7   6  o 8.9514  2.0564 0.4788  0.4363  0.0220  0.5199  1.5660  0.8020  5.8978  2.5106 12.005  3.2577 -6.107264      4.112833  
1 1 1 -21 7   7  o 33.910  1.2394 11.652  0.8398  11.042  1.1645  12.314  1.2124  32.983  1.7653 34.837  1.7401 -1.854427      2.478716  
1 1 1 -21 7   9  o 43.681  1.9598 20.615  1.5918  17.443  2.6809  22.342  1.9783  40.635  3.2988 46.728  2.1168 -6.092850      3.919574  
1 1 1 -21 7   10 o 41.273  1.4093 17.420  1.1630  16.887  1.6359  17.966  1.6537  40.624  2.0135 41.921  1.9724 -1.297173      2.818590  
1 1 1 -21 7   11 o 34.350  1.3050 11.997  0.8911  12.548  1.3476  11.569  1.1878  35.016  1.9243 33.684  1.7632 1.332691       2.609924  
1 1 1 -21 7   12 o 33.666  1.2971 11.568  0.8724  11.938  1.2696  11.237  1.2008  34.166  1.8581 33.166  1.8103 0.9996681      2.594157  
1 1 1 -21 7   13 o 6.2867  2.9527 0.0000  0.0000  ?       ?       -0.8988 0.9560  ?       ?      6.2867  2.9527 ?              ?         
1 1 1 -21 7   14 o 16.378  1.1147 2.7076  0.3651  2.7076  0.3651  ?       ?       16.378  1.1147 ?       ?      ?              ?         
1 1 1 -21 7   15 o 23.515  1.1241 5.7943  0.5086  6.3391  0.6568  4.9783  0.8037  25.007  1.3132 22.022  1.8248 2.984337       2.248135  
1 1 1 -21 7   16 o 30.347  1.1468 9.4832  0.6859  9.8325  0.9072  9.0169  1.0481  31.068  1.4599 29.625  1.7689 1.443161       2.293586  
1 1 1 -21 7   17 o 24.101  1.7758 6.2158  0.8290  8.1324  1.1965  4.4462  1.1497  27.896  2.1445 20.305  2.8310 7.591814       3.551558  
1 1 1 -21 7   18 o 33.445  1.5574 11.499  1.0417  11.499  1.0417  ?       ?       33.445  1.5574 ?       ?      ?              ?         
1 1 1 -21 7   19 o 27.691  1.3585 7.8649  0.7524  7.8649  0.7524  ?       ?       27.691  1.3585 ?       ?      ?              ?         
1 1 1 -21 7   20 o 13.894  1.4098 2.0923  0.2960  2.1040  0.3303  2.0445  0.6670  14.353  1.1506 13.435  2.5741 0.9184494      2.819520  
1 1 1 -21 7   21 o 9.3111  1.5872 1.1257  0.2634  1.2599  0.2922  0.5435  0.6086  11.061  1.3206 7.5608  2.8866 3.500687       3.174344  
1 1 1 -21 7   22 o 13.258  1.6577 2.2649  0.3651  2.5914  0.4340  1.4747  0.6752  15.735  1.3790 10.781  3.0149 4.953997       3.315339  
1 1 1 -21 7   23 o 3.7903  1.9086 0.0000  0.0000  ?       ?       -1.7421 0.6577  ?       ?      3.7903  1.9086 ?              ?         
1 1 1 -21 7   24 o 24.955  1.7216 0.0000  0.0000  ?       ?       6.7523  0.8593  ?       ?      24.955  1.7216 ?              ?         
1 1 1 -21 7   25 o 4.9383  2.0922 0.1129  0.3581  0.1129  0.3581  ?       ?       4.9383  2.0922 ?       ?      ?              ?         
1 1 1 -21 7   26 o 4.1884  2.0653 0.0000  0.0000  ?       ?       -1.0331 0.6263  ?       ?      4.1884  2.0653 ?              ?         
1 1 1 -21 7   27 o 7.5176  3.3203 0.0000  0.0000  ?       ?       0.6654  0.9794  ?       ?      7.5176  3.3203 ?              ?         
1 1 1 -21 7   28 o 14.090  2.3381 0.0000  0.0000  ?       ?       2.4414  0.6589  ?       ?      14.090  2.3381 ?              ?         
1 1 1 -21 7   29 f 5.8592  1.8137 0.3017  0.3333  0.3226  0.3607  0.1798  0.8713  5.5051  2.1904 6.2134  2.8914 -0.7083793     3.627396  
1 1 1 -21 8   1  o 14.364  1.5598 1.8715  0.3118  1.7620  0.3351  2.5777  0.8512  13.219  1.2674 15.509  2.8506 -2.290858      3.119653  
1 1 1 -21 8   2  o 14.271  1.1098 1.8113  0.2531  1.6662  0.2785  2.5017  0.6075  12.871  1.0818 15.672  1.9382 -2.800493      2.219610  
1 1 1 -21 8   3  o 10.245  1.4710 1.1040  0.2303  1.1121  0.2539  1.0664  0.5471  10.509  1.2082 9.9805  2.6825 0.5280972      2.942044  
1 1 1 -21 8   4  o 20.328  1.0804 4.4419  0.4108  5.2755  0.5315  3.2052  0.6474  22.894  1.1608 17.761  1.8225 5.132931       2.160794  
1 1 1 -21 8   5  o 30.339  1.5709 9.2517  0.9343  8.6084  1.1916  10.278  1.5055  29.047  2.0512 31.631  2.3797 -2.584167      3.141731  
1 1 1 -21 8   6  o 40.465  1.6298 16.417  1.1784  15.965  1.3773  17.652  2.2767  39.668  1.7360 41.263  2.7589 -1.594479      3.259600  
1 1 1 -21 8   7  o 16.707  1.0678 2.6914  0.3052  2.5774  0.3471  3.0795  0.6405  16.008  1.0841 17.405  1.8399 -1.396978      2.135528  
1 1 1 -21 8   8  o 33.613  1.1707 11.180  0.7773  13.815  1.2074  9.3153  1.0157  36.920  1.6351 30.306  1.6758 6.613331       2.341351  
1 1 1 -21 8   9  o 22.380  1.1833 5.0471  0.5296  5.0471  0.5296  ?       ?       22.380  1.1833 ?       ?      ?              ?         
1 1 1 -21 8   10 o 14.540  1.1030 2.1298  0.3208  2.1298  0.3208  ?       ?       14.540  1.1030 ?       ?      ?              ?         
1 1 1 -21 8   11 o 19.322  1.9186 0.0000  0.0000  ?       ?       3.8227  0.7414  ?       ?      19.322  1.9186 ?              ?         
1 1 1 -21 8   12 o 27.163  1.1133 7.5985  0.5921  8.0777  0.7781  6.9396  0.9125  28.245  1.3774 26.081  1.7494 2.164061       2.226547  
1 1 1 -21 8   13 o 21.948  1.5485 5.3222  0.6160  6.0089  0.7621  4.0275  1.0464  24.307  1.5677 19.589  2.6709 4.717455       3.096958  
1 1 1 -21 8   14 o 27.248  1.0876 7.5194  0.5684  7.4068  0.7077  7.7242  0.9543  27.032  1.3089 27.465  1.7373 -0.4328156     2.175187  
1 1 1 -21 8   15 o 10.408  1.5298 1.6291  0.2978  2.0317  0.3343  0.0781  0.6561  14.175  1.1790 6.6398  2.8233 7.535665       3.059571  
1 1 1 -21 8   17 o 38.548  1.6330 16.166  1.2083  18.275  1.5812  13.207  1.8734  42.001  1.8824 35.096  2.6689 6.904831       3.265964  
1 1 1 -21 8   18 o 8.0499  1.5575 0.8219  0.2547  0.9637  0.2768  0.0395  0.6501  9.6953  1.4276 6.4044  2.7686 3.290890       3.115038  
1 1 1 -21 8   20 o 21.703  1.1644 5.0585  0.4761  5.4128  0.5964  4.4359  0.7906  22.954  1.2991 20.452  1.9327 2.501717       2.328745  
1 1 1 -21 8   22 o 20.260  1.5393 4.2055  0.5115  3.9169  0.5714  5.3683  1.1472  19.254  1.4840 21.266  2.6973 -2.012526      3.078602  
1 1 1 -21 8   23 o 23.075  1.2225 5.7786  0.5416  7.9132  0.7951  3.9300  0.7398  27.326  1.4548 18.824  1.9651 8.501318       2.445014  
1 1 1 -21 8   24 o 6.7548  2.0257 0.5286  0.2952  0.5286  0.2952  ?       ?       6.7548  2.0257 ?       ?      ?              ?         
1 1 1 -21 8   25 o 8.5298  3.4492 0.0000  0.0000  ?       ?       1.0077  0.9133  ?       ?      8.5298  3.4492 ?              ?         
1 1 1 -21 8   26 o 3.1543  1.5331 -0.4529 0.3065  -0.4529 0.3065  ?       ?       3.1543  1.5331 ?       ?      ?              ?         
1 1 1 -21 8   27 o 7.1332  2.9309 0.0000  0.0000  ?       ?       0.6841  0.6711  ?       ?      7.1332  2.9309 ?              ?         
1 1 1 -21 8   28 o 7.5188  2.9473 0.0000  0.0000  ?       ?       0.8592  0.6445  ?       ?      7.5188  2.9473 ?              ?         
1 1 1 -21 8   29 o 4.5103  1.5743 -0.4167 0.3545  -0.3912 0.3857  -0.5548 0.8988  3.6816  1.7730 5.3390  2.6020 -1.657344      3.148642  
1 1 1 -21 9   1  o 37.278  1.2206 14.113  0.9090  15.047  1.3013  13.224  1.2704  38.493  1.6902 36.062  1.7615 2.431263       2.441235  
1 1 1 -21 9   2  o 15.296  2.0169 0.0000  0.0000  ?       ?       2.3882  0.6170  ?       ?      15.296  2.0169 ?              ?         
1 1 1 -21 9   3  o 24.664  1.0561 6.2980  0.5035  6.8512  0.6527  5.4850  0.7913  26.074  1.2516 23.254  1.7015 2.819817       2.112267  
1 1 1 -21 9   4  o 37.801  1.2349 14.230  0.9145  13.237  1.1644  15.829  1.4775  36.154  1.6104 39.448  1.8727 -3.294468      2.469859  
1 1 1 -21 9   5  o 34.167  1.6841 11.213  1.0913  9.7056  1.3151  14.546  1.9556  30.813  2.1340 37.522  2.6060 -6.708956      3.368266  
1 1 1 -21 9   6  o 14.694  2.2960 0.0000  0.0000  ?       ?       2.2153  0.6747  ?       ?      14.694  2.2960 ?              ?         
1 1 1 -21 9   7  o 45.861  1.4545 21.420  1.3320  22.879  1.9471  20.137  1.8263  47.324  2.0572 44.398  2.0567 2.925747       2.908937  
1 1 1 -21 9   8  o 18.572  1.9180 0.0000  0.0000  ?       ?       3.5179  0.7124  ?       ?      18.572  1.9180 ?              ?         
1 1 1 -21 9   10 o 39.009  1.2920 15.513  1.0062  16.848  1.4546  14.287  1.3934  40.632  1.7900 37.385  1.8635 3.246334       2.583952  
1 1 1 -21 9   11 o 29.566  1.4260 9.0546  0.7272  9.1374  0.8413  8.8101  1.4458  30.035  1.4005 29.097  2.4844 0.9380970      2.851974  
1 1 1 -21 9   13 o 33.735  1.2067 11.661  0.8095  11.954  1.0968  11.309  1.1997  34.246  1.6014 33.224  1.8055 1.022491       2.413365  
1 1 1 -21 9   14 o 23.437  1.1496 5.8546  0.5131  6.7849  0.6701  4.5359  0.7978  25.875  1.2950 20.998  1.8998 4.877836       2.299183  
1 1 1 -21 9   15 o 19.268  1.2448 3.7620  0.4797  3.7620  0.4797  ?       ?       19.268  1.2448 ?       ?      ?              ?         
1 1 1 -21 9   16 o 29.294  1.6899 8.9277  0.9700  8.4309  1.2392  9.7137  1.5587  28.385  2.1829 30.203  2.5804 -1.817917      3.379896  
1 1 1 -21 9   17 o 19.181  1.1233 3.0685  0.3455  2.6651  0.3781  5.1122  0.8509  16.203  1.1667 22.160  1.9200 -5.957224      2.246660  
1 1 1 -21 9   18 o 29.228  1.4578 8.7862  0.8522  8.7862  0.8522  ?       ?       29.228  1.4578 ?       ?      ?              ?         
1 1 1 -21 9   19 o 17.157  1.2304 3.0145  0.4222  3.0145  0.4222  ?       ?       17.157  1.2304 ?       ?      ?              ?         
1 1 1 -21 9   20 o 27.586  1.4023 7.8557  0.7736  7.8557  0.7736  ?       ?       27.586  1.4023 ?       ?      ?              ?         
1 1 1 -21 9   21 o 26.085  1.1524 7.3354  0.5858  7.9347  0.7704  6.5140  0.9019  27.566  1.3974 24.604  1.8329 2.961880       2.304791  
1 1 1 -21 9   22 o 7.5615  2.9996 0.0000  0.0000  ?       ?       0.6133  0.6746  ?       ?      7.5615  2.9996 ?              ?         
1 1 1 -21 9   23 o 13.090  1.2826 1.3905  0.2650  1.1401  0.2876  2.7973  0.6817  10.414  1.3809 15.766  2.1618 -5.351460      2.565192  
1 1 1 -21 9   24 o 10.121  1.4733 1.6667  0.3208  2.1742  0.3665  0.0039  0.6635  14.359  1.2764 5.8822  2.6557 8.476730       2.946542  
1 1 1 -21 9   25 o 16.049  1.3678 2.7503  0.4390  2.7503  0.4390  ?       ?       16.049  1.3678 ?       ?      ?              ?         
1 1 1 -21 9   26 o 12.246  1.4736 1.1910  0.2900  0.8139  0.3171  3.1237  0.7178  8.2966  1.9430 16.195  2.2162 -7.898542      2.947289  
1 1 1 -21 9   27 o 16.043  1.8414 3.1103  0.4051  3.0198  0.4408  3.6031  1.0287  16.755  1.3153 15.331  3.4399 1.423944       3.682764  
1 1 1 -21 9   28 o 13.432  2.0944 2.8269  0.4975  2.9585  0.5719  2.4179  1.0085  15.902  1.7983 10.963  3.7832 4.938585       4.188850  
1 1 1 -21 10  1  o 12.503  2.6666 0.0000  0.0000  ?       ?       1.6849  0.6471  ?       ?      12.503  2.6666 ?              ?         
1 1 1 -21 10  2  o 19.100  1.1353 3.9571  0.3840  4.3381  0.4620  3.1064  0.6904  20.758  1.1128 17.441  1.9791 3.317686       2.270539  
1 1 1 -21 10  3  o 51.676  1.6214 27.360  1.6733  28.980  2.4472  25.937  2.2932  53.102  2.3042 50.250  2.2818 2.852154       3.242832  
1 1 1 -21 10  4  o 29.094  1.5893 8.4751  0.8994  7.8395  1.1295  9.5765  1.4869  27.705  2.0385 30.483  2.4389 -2.778444      3.178627  
1 1 1 -21 10  5  o 13.629  3.4541 0.0000  0.0000  ?       ?       2.0452  0.9431  ?       ?      13.629  3.4541 ?              ?         
1 1 1 -21 10  6  o 52.916  1.6578 28.782  1.7533  29.995  2.5323  27.665  2.4301  53.985  2.3454 51.847  2.3435 2.137978       3.315553  
1 1 1 -21 10  7  o 37.193  1.2443 14.086  0.9222  14.236  1.2553  13.910  1.3591  37.437  1.6766 36.948  1.8392 0.4889488      2.488682  
1 1 1 -21 10  9  o 25.993  1.1002 7.0098  0.5540  7.5880  0.7195  6.1676  0.8683  27.396  1.3131 24.591  1.7655 2.804903       2.200331  
1 1 1 -21 10  10 o 3.9224  1.7322 -0.0758 0.2664  -0.0758 0.2664  ?       ?       3.9224  1.7322 ?       ?      ?              ?         
1 1 1 -21 10  11 o 66.111  2.6592 48.130  3.3205  48.936  4.1147  46.624  5.6225  67.910  3.0295 64.312  4.3713 3.597588       5.318452  
1 1 1 -21 10  12 o 35.442  1.7973 12.602  1.2466  16.765  2.0016  9.9638  1.5934  40.052  2.4988 30.831  2.5841 9.221222       3.594630  
1 1 1 -21 10  13 o 11.663  1.3433 1.3799  0.3133  1.3799  0.3133  ?       ?       11.663  1.3433 ?       ?      ?              ?         
1 1 1 -21 10  14 o 30.738  1.4552 9.6091  0.8946  9.6091  0.8946  ?       ?       30.738  1.4552 ?       ?      ?              ?         
1 1 1 -21 10  15 o 30.312  1.5087 9.3876  0.9146  9.3876  0.9146  ?       ?       30.312  1.5087 ?       ?      ?              ?         
1 1 1 -21 10  16 o 31.070  1.5215 10.662  0.8850  12.437  1.1409  7.9815  1.4022  34.791  1.6396 27.349  2.5635 7.442581       3.043010  
1 1 1 -21 10  17 o 43.915  1.4723 20.283  1.2917  21.577  1.8702  19.102  1.7863  45.269  2.0657 42.560  2.0985 2.709156       2.944627  
1 1 1 -21 10  19 o 17.937  2.1414 0.0000  0.0000  ?       ?       3.4561  0.7682  ?       ?      17.937  2.1414 ?              ?         
1 1 1 -21 10  20 o 22.711  1.9070 0.0000  0.0000  ?       ?       5.5018  0.8662  ?       ?      22.711  1.9070 ?              ?         
1 1 1 -21 10  24 o 8.9145  2.3505 0.6836  0.6351  -0.3017 0.8051  2.3074  1.0335  5.8257  2.7314 12.003  3.8262 -6.177602      4.701070  
1 1 1 -21 10  25 o 21.350  1.1815 4.9916  0.4695  4.9114  0.5690  5.1627  0.8310  21.461  1.3255 21.239  1.9563 0.2224236      2.363073  
1 1 1 -21 10  26 o 14.406  2.5944 0.0000  0.0000  ?       ?       2.7066  0.7202  ?       ?      14.406  2.5944 ?              ?         
1 1 1 -21 10  27 o 16.273  1.7023 3.7252  0.4558  4.9593  0.5881  1.8676  0.7215  21.379  1.3754 11.168  3.1144 10.21167       3.404606  
1 1 1 -21 10  28 o 10.046  1.8503 1.7678  0.4542  2.0904  0.5109  0.5527  0.9915  13.211  1.9338 6.8808  3.1552 6.330151       3.700681  
1 1 1 -21 11  1  o 11.466  1.2244 1.3270  0.2808  1.3270  0.2808  ?       ?       11.466  1.2244 ?       ?      ?              ?         
1 1 1 -21 11  2  o 11.963  1.5463 1.4841  0.2749  1.4761  0.3022  1.5221  0.6614  12.093  1.2494 11.832  2.8290 0.2611580      3.092596  
1 1 1 -21 11  3  o 33.269  1.4759 10.804  0.9185  12.901  1.6749  9.9020  1.0984  35.349  2.3691 31.189  1.7608 4.159323       2.951787  
1 1 1 -21 11  4  o 23.312  1.6519 5.7022  0.7531  6.2300  0.9988  5.0069  1.1464  24.673  2.0241 21.952  2.6112 2.720356       3.303854  
1 1 1 -21 11  5  o 8.9681  1.4852 0.8145  0.2664  0.8145  0.2664  ?       ?       8.9681  1.4852 ?       ?      ?              ?         
1 1 1 -21 11  6  o 50.702  1.6091 26.390  1.6281  28.345  2.4004  24.725  2.2157  52.424  2.2894 48.980  2.2619 3.444416       3.218267  
1 1 1 -21 11  7  f 34.033  1.2261 11.838  0.8302  13.203  1.1742  10.473  1.1739  36.039  1.6291 32.027  1.8327 4.011379       2.452132  
1 1 1 -21 11  8  o 7.5288  2.0978 0.0149  0.5408  0.9391  0.7730  -0.8714 0.7570  9.6445  3.3137 5.4131  2.5735 4.231431       4.195636  
1 1 1 -21 11  9  o 42.690  1.4171 18.620  1.2068  20.531  1.7715  16.964  1.6485  44.738  1.9799 40.642  2.0281 4.095829       2.834273  
1 1 1 -21 11  11 o 10.144  2.2841 0.7312  0.3090  0.6583  0.3201  1.7209  1.1795  7.8517  2.0258 12.436  4.0944 -4.584530      4.568170  
1 1 1 -21 11  12 o 16.668  2.3206 0.0000  0.0000  ?       ?       2.8977  0.7736  ?       ?      16.668  2.3206 ?              ?         
1 1 1 -21 11  13 o 49.232  1.5913 24.990  1.5594  27.580  2.3492  22.951  2.0849  51.464  2.2824 46.999  2.2180 4.464790       3.182586  
1 1 1 -21 11  14 o 41.433  1.4275 17.050  1.1562  21.803  1.8933  14.223  1.4600  45.805  2.0667 37.060  1.9698 8.745522       2.855047  
1 1 1 -21 11  15 o 27.750  1.7470 8.1757  0.9601  8.2615  1.2779  8.0646  1.4546  28.034  2.2793 27.465  2.6481 0.5689774      3.493939  
1 1 1 -21 11  16 f 32.263  1.2059 10.535  0.7499  9.9500  0.9319  11.610  1.2631  31.141  1.4962 33.386  1.8917 -2.245327      2.411879  
1 1 1 -21 11  17 o 10.880  1.6540 0.9813  0.2880  0.7649  0.3166  2.0214  0.6940  8.3784  1.9280 13.381  2.6880 -5.002276      3.307969  
1 1 1 -21 11  18 o 7.7782  2.0294 0.6683  0.3190  0.6683  0.3190  ?       ?       7.7782  2.0294 ?       ?      ?              ?         
1 1 1 -21 11  19 o 23.702  1.1164 5.8524  0.5029  5.8586  0.6227  5.8406  0.8530  23.870  1.3043 23.535  1.8121 0.3354549      2.232712  
1 1 1 -21 11  20 o 10.953  3.1038 0.0000  0.0000  ?       ?       1.5215  0.7110  ?       ?      10.953  3.1038 ?              ?         
1 1 1 -21 11  21 o 21.303  1.2082 5.0768  0.4903  5.7329  0.6368  4.1218  0.7684  23.345  1.3640 19.260  1.9946 4.084190       2.416417  
1 1 1 -21 11  22 o 7.4218  1.8485 0.5330  0.2697  0.4739  0.2936  0.8513  0.6814  6.4893  2.0355 8.3543  3.0862 -1.865072      3.696985  
1 1 1 -21 11  23 o 15.764  2.4971 0.0000  0.0000  ?       ?       3.0026  0.7873  ?       ?      15.764  2.4971 ?              ?         
1 1 1 -21 11  24 o 19.511  1.7155 4.0937  0.6276  6.3881  1.1618  3.1480  0.7459  22.749  2.5535 16.273  2.2917 6.476238       3.431058  
1 1 1 -21 11  25 o 14.967  2.3848 0.0000  0.0000  ?       ?       2.7322  0.7139  ?       ?      14.967  2.3848 ?              ?         
1 1 1 -21 11  26 o 17.621  1.2983 3.2220  0.4066  2.8229  0.4672  4.4687  0.8256  16.040  1.4563 19.202  2.1498 -3.162825      2.596659  
1 1 1 -21 11  27 o 5.4175  1.6494 0.0901  0.3959  0.5459  0.4281  -2.6083 1.0416  6.4646  2.4344 4.3704  2.2260 2.094193       3.298721  
1 1 1 -21 12  1  o 22.054  1.1712 5.1100  0.4881  5.5157  0.6138  4.4125  0.8048  23.355  1.3141 20.753  1.9390 2.601255       2.342353  
1 1 1 -21 12  2  o 29.159  1.1587 8.7679  0.6650  9.5655  0.8932  7.7762  0.9961  30.720  1.4538 27.598  1.8046 3.121729       2.317374  
1 1 1 -21 12  3  o 22.188  1.6688 4.5452  0.6939  3.5926  0.8237  6.8730  1.2876  18.668  2.2063 25.709  2.5042 -7.041451      3.337503  
1 1 1 -21 12  4  o 11.276  1.5259 2.0413  0.3180  2.5950  0.3570  -0.0815 0.6991  16.046  1.1125 6.5053  2.8419 9.540854       3.051891  
1 1 1 -21 12  5  o 26.996  1.1206 7.5041  0.5958  8.7175  0.8271  6.1951  0.8591  29.340  1.4096 24.652  1.7424 4.687887       2.241159  
1 1 1 -21 12  6  o 41.663  1.3745 17.597  1.1393  19.864  1.7177  15.817  1.5223  44.029  1.9506 39.296  1.9369 4.732845       2.748913  
1 1 1 -21 12  7  o 31.179  1.4791 9.8607  0.9224  9.8607  0.9224  ?       ?       31.179  1.4791 ?       ?      ?              ?         
1 1 1 -21 12  8  o 23.947  1.5202 5.3061  0.6782  7.6975  1.2763  4.3653  0.8006  27.255  2.3414 20.639  1.9395 6.616825       3.040376  
1 1 1 -21 12  9  o 60.015  1.9120 37.104  2.2656  42.104  3.5665  33.722  2.9336  63.219  2.8208 56.811  2.5819 6.407696       3.823992  
1 1 1 -21 12  10 o 33.925  1.7233 12.070  1.1467  12.376  1.4966  11.634  1.7846  34.598  2.1628 33.251  2.6835 1.346409       3.446594  
1 1 1 -21 12  12 o 45.492  1.4958 20.802  1.3381  25.045  2.1457  18.102  1.7117  49.125  2.1839 41.859  2.0446 7.266914       2.991589  
1 1 1 -21 12  13 o 21.576  1.2753 5.1204  0.4955  5.7168  0.6074  3.9339  0.8568  23.736  1.2796 19.415  2.2065 4.321304       2.550629  
1 1 1 -21 12  14 o 29.713  1.8448 9.4587  1.0897  10.383  1.5224  8.4874  1.5603  31.332  2.4294 28.094  2.7770 3.238476       3.689694  
1 1 1 -21 12  15 o 36.213  1.2793 13.561  0.9147  13.406  1.1994  13.778  1.4141  36.064  1.6629 36.363  1.9444 -0.2991409     2.558520  
1 1 1 -21 12  16 o 36.289  1.3031 13.785  0.9436  14.345  1.3101  13.181  1.3601  37.121  1.7646 35.456  1.9180 1.664585       2.606244  
1 1 1 -21 12  17 o 26.401  1.1938 7.4005  0.6130  7.9220  0.7994  6.6563  0.9550  27.701  1.4430 25.102  1.9021 2.598261       2.387537  
1 1 1 -21 12  18 o 17.210  1.2574 3.0483  0.3825  2.9742  0.4451  3.2573  0.7478  17.012  1.3083 17.409  2.1477 -0.3976784     2.514838  
1 1 1 -21 12  19 o 3.9009  1.7257 -0.0575 0.2660  -0.0575 0.2660  ?       ?       3.9009  1.7257 ?       ?      ?              ?         
1 1 1 -21 12  20 o 14.075  1.8967 2.6435  0.4128  2.8512  0.4660  1.8863  0.8899  16.465  1.4151 11.686  3.5196 4.778995       3.793481  
1 1 1 -21 12  21 o 4.5875  1.5417 -0.2621 0.2622  -0.2937 0.2851  -0.0890 0.6668  3.3493  1.5862 5.8257  2.6442 -2.476424      3.083472  
1 1 1 -21 12  22 o 6.9012  2.9001 0.0000  0.0000  ?       ?       0.4084  0.6790  ?       ?      6.9012  2.9001 ?              ?         
1 1 1 -21 12  23 o 23.093  2.0351 6.8312  0.9319  7.6491  1.3191  6.0162  1.3167  24.855  2.6535 21.332  3.0862 3.523813       4.070135  
1 1 1 -21 12  24 o 8.7140  3.1338 0.0000  0.0000  ?       ?       1.0916  0.6982  ?       ?      8.7140  3.1338 ?              ?         
1 1 1 -21 12  25 o 5.2675  2.5145 0.0000  0.0000  ?       ?       -0.3888 0.7343  ?       ?      5.2675  2.5145 ?              ?         
1 1 1 -21 12  26 o 8.1709  2.0996 0.6637  0.3099  0.5317  0.3288  1.7112  0.9262  6.5644  2.1618 9.7774  3.6000 -3.212957      4.199220  
1 1 1 -21 12  27 o 5.6192  1.6090 0.2606  0.3485  0.6100  0.3739  -2.0589 0.9633  6.7968  2.3052 4.4416  2.2453 2.355141       3.217965  
1 1 1 -21 13  1  o 16.754  1.2512 2.8935  0.3452  2.9162  0.3912  2.8133  0.7336  17.003  1.1503 16.506  2.2223 0.4972210      2.502382  
1 1 1 -21 13  2  o 5.5282  1.8651 -0.9384 0.5640  -0.6012 0.6976  -1.5748 0.9585  5.5063  2.5720 5.5500  2.7017 -0.4361963E-01 3.730141  
1 1 1 -21 13  3  o 19.124  1.2120 3.7961  0.3954  3.8628  0.4559  3.5938  0.7942  19.567  1.1650 18.682  2.1256 0.8852310      2.423974  
1 1 1 -21 13  4  o 9.5611  1.3795 1.4504  0.2948  1.9296  0.3256  -0.7296 0.6945  13.828  1.1774 5.2940  2.4952 8.534265       2.759081  
1 1 1 -21 13  5  o 49.881  1.6010 25.507  1.5899  28.099  2.3906  23.451  2.1291  52.113  2.2937 47.648  2.2342 4.464565       3.201940  
1 1 1 -21 13  6  o 17.268  2.2384 0.0000  0.0000  ?       ?       3.0807  0.7730  ?       ?      17.268  2.2384 ?              ?         
1 1 1 -21 13  7  o 20.360  1.2964 4.6531  0.4747  5.6517  0.6022  3.0150  0.7713  23.645  1.2734 17.075  2.2586 6.570461       2.592871  
1 1 1 -21 13  8  o 19.387  1.4129 4.0429  0.5209  4.9464  0.6975  2.9039  0.7832  22.049  1.5818 16.725  2.3416 5.324772       2.825797  
1 1 1 -21 13  9  o 37.572  1.8356 14.892  1.3692  15.369  1.8492  14.312  2.0371  38.367  2.4098 36.776  2.7696 1.591007       3.671258  
1 1 1 -21 13  10 o 24.717  1.8678 0.0000  0.0000  ?       ?       6.2801  0.9233  ?       ?      24.717  1.8678 ?              ?         
1 1 1 -21 13  11 o 43.618  1.8325 20.255  1.4793  20.656  1.7969  19.411  2.6059  44.738  2.0083 42.499  3.0658 2.238499       3.665067  
1 1 1 -21 13  12 o 16.592  1.7569 3.7232  0.4423  4.6677  0.5301  1.5582  0.8026  21.458  1.2352 11.726  3.2895 9.731450       3.513806  
1 1 1 -21 13  13 o 21.337  2.3254 4.7931  0.9923  4.7931  0.9923  ?       ?       21.337  2.3254 ?       ?      ?              ?         
1 1 1 -21 13  14 o 22.028  2.9025 0.0000  0.0000  ?       ?       5.2982  1.2788  ?       ?      22.028  2.9025 ?              ?         
1 1 1 -21 13  15 o 31.841  1.2454 10.358  0.7816  13.171  1.1859  8.1978  1.0392  35.664  1.6627 28.019  1.8545 7.645018       2.490707  
1 1 1 -21 13  16 o 6.6015  2.8771 0.0000  0.0000  ?       ?       0.0457  0.7129  ?       ?      6.6015  2.8771 ?              ?         
1 1 1 -21 13  17 o 9.3646  1.8789 0.7609  0.3017  0.5944  0.3320  1.5493  0.7224  7.3461  2.1339 11.383  3.0931 -4.036970      3.757721  
1 1 1 -21 13  18 o 26.914  1.2461 7.5641  0.6536  10.114  0.9782  5.5069  0.8785  31.117  1.5718 22.712  1.9341 8.404099       2.492218  
1 1 1 -21 13  19 o 10.155  1.4253 1.7691  0.3970  2.4712  0.4313  -2.1251 1.0157  15.343  1.4055 4.9671  2.4801 10.37638       2.850647  
1 1 1 -21 13  20 o 10.177  1.6688 0.7085  0.2744  0.4087  0.2967  2.4864  0.7225  6.0873  2.0534 14.266  2.6310 -8.179187      3.337509  
1 1 1 -21 13  21 o 12.628  1.7037 2.2849  0.3587  2.7069  0.4181  1.1082  0.6980  16.075  1.3004 9.1819  3.1494 6.892982       3.407326  
1 1 1 -21 13  22 o 8.7844  2.5118 0.9029  0.6766  0.3583  0.8471  1.8629  1.1247  7.0624  3.1065 10.506  3.9480 -3.443977      5.023614  
1 1 1 -21 13  23 o 15.111  2.4817 0.0000  0.0000  ?       ?       2.8003  0.7500  ?       ?      15.111  2.4817 ?              ?         
1 1 1 -21 13  24 o 7.9637  1.8048 0.8684  0.3175  0.9488  0.3507  0.5036  0.7469  8.9230  2.0130 7.0044  2.9962 1.918585       3.609669  
1 1 1 -21 13  25 o 12.535  1.8053 2.2864  0.3895  2.5557  0.4531  1.5240  0.7624  15.275  1.4831 9.7952  3.2919 5.479733       3.610545  
1 1 1 -21 13  26 o 15.799  2.2049 3.2656  0.5005  3.0246  0.5443  4.5874  1.2747  16.230  1.6767 15.368  4.0787 0.8625145      4.409884  
1 1 1 -21 14  1  o 36.812  1.8528 13.936  1.3511  16.305  2.0912  12.239  1.7701  39.427  2.6520 34.197  2.5881 5.230125       3.705582  
1 1 1 -21 14  2  o 29.474  1.1518 8.6542  0.6459  8.2527  0.7908  9.4585  1.1193  28.541  1.3854 30.406  1.8405 -1.864395      2.303686  
1 1 1 -21 14  3  o 13.542  1.7868 2.4165  0.3568  2.7086  0.3987  1.2412  0.7998  16.376  1.2174 10.707  3.3598 5.668595       3.573530  
1 1 1 -21 14  4  o 27.264  1.3738 7.5288  0.7491  7.5288  0.7491  ?       ?       27.264  1.3738 ?       ?      ?              ?         
1 1 1 -21 14  5  o 17.106  1.2295 2.7933  0.3607  2.6249  0.4095  3.3762  0.7621  16.112  1.2707 18.100  2.1051 -1.987684      2.458917  
1 1 1 -21 14  6  o 31.023  1.1987 9.4666  0.7119  8.6738  0.8723  11.047  1.2316  29.220  1.4927 32.827  1.8759 -3.606932      2.397345  
1 1 1 -21 14  7  o 25.345  1.2771 6.8504  0.6160  8.8082  0.8481  4.6643  0.8962  29.448  1.4400 21.242  2.1096 8.206465       2.554208  
1 1 1 -21 14  8  o 22.110  1.5466 4.8801  0.5779  4.7149  0.6558  5.4539  1.2223  21.515  1.5241 22.705  2.6916 -1.190554      3.093170  
1 1 1 -21 14  9  o 24.440  1.2681 6.1284  0.6119  6.1437  0.8048  6.1074  0.9421  24.525  1.6407 24.354  1.9341 0.1717415      2.536251  
1 1 1 -21 14  10 o 17.303  1.2929 3.0349  0.4474  3.0349  0.4474  ?       ?       17.303  1.2929 ?       ?      ?              ?         
1 1 1 -21 14  11 o 26.980  1.3636 7.4055  0.7358  7.4055  0.7358  ?       ?       26.980  1.3636 ?       ?      ?              ?         
1 1 1 -21 14  12 o 35.233  1.2896 12.871  0.9007  13.280  1.2092  12.362  1.3500  35.947  1.6820 34.519  1.9554 1.427677       2.579260  
1 1 1 -21 14  13 o 26.433  1.8683 7.2134  0.9571  6.3365  1.1892  8.8262  1.6128  24.387  2.4382 28.479  2.8315 -4.091637      3.736629  
1 1 1 -21 14  14 o 37.709  1.3521 14.385  1.0024  18.218  1.5967  11.893  1.2877  41.713  1.9140 33.705  1.9102 8.007652       2.704127  
1 1 1 -21 14  15 o 19.687  2.1433 0.0000  0.0000  ?       ?       4.1431  0.8439  ?       ?      19.687  2.1433 ?              ?         
1 1 1 -21 14  16 o 16.686  1.3897 2.9567  0.3708  2.9576  0.4160  2.9531  0.8174  16.993  1.2241 16.379  2.4954 0.6139736      2.779475  
1 1 1 -21 14  17 o 19.534  1.2433 3.9179  0.4857  3.9179  0.4857  ?       ?       19.534  1.2433 ?       ?      ?              ?         
1 1 1 -21 14  18 o 7.9200  1.9051 0.7621  0.3097  0.8382  0.3239  -0.0495 1.0577  8.6305  1.9260 7.2095  3.2876 1.420983       3.810251  
1 1 1 -21 14  19 o 12.570  1.6350 1.6359  0.3015  1.5329  0.3284  2.1878  0.7601  12.068  1.3607 13.072  2.9734 -1.004548      3.269927  
1 1 1 -21 14  20 o 16.085  1.5352 3.2104  0.4034  3.6436  0.4854  2.2430  0.7254  18.670  1.2998 13.500  2.7817 5.170382       3.070452  
1 1 1 -21 14  21 o 9.1856  1.8244 1.2673  0.3446  1.3988  0.3610  -0.0831 1.1569  11.360  1.5890 7.0107  3.2847 4.349631       3.648871  
1 1 1 -21 14  23 o 7.6073  3.1437 0.0000  0.0000  ?       ?       0.7255  0.7770  ?       ?      7.6073  3.1437 ?              ?         
1 1 1 -21 14  24 o 22.077  1.3644 5.9885  0.5574  6.9057  0.7165  4.5827  0.8870  25.079  1.4285 19.075  2.3251 6.003883       2.728852  
1 1 1 -21 14  25 o 8.2537  2.0828 0.9129  0.3470  0.8479  0.3704  1.3788  0.9915  8.0736  2.2241 8.4338  3.5222 -0.3601437     4.165653  
1 1 1 -21 14  26 o 12.089  1.8826 1.7410  0.4552  1.7410  0.4552  ?       ?       12.089  1.8826 ?       ?      ?              ?         
1 1 1 -21 15  1  o 48.138  1.5604 23.975  1.4993  25.791  2.2036  22.410  2.0457  49.825  2.2113 46.451  2.2020 3.373550       3.120708  
1 1 1 -21 15  2  o 12.032  1.6716 2.1194  0.3221  2.5091  0.3607  0.5876  0.7152  15.759  1.1444 8.3044  3.1412 7.454963       3.343216  
1 1 1 -21 15  3  o 5.1404  1.6219 0.0154  0.2416  0.0743  0.2563  -0.4536 0.7232  4.4234  1.8133 5.8575  2.6897 -1.434126      3.243834  
1 1 1 -21 15  4  o 6.9053  2.9888 0.0000  0.0000  ?       ?       -0.0008 0.7593  ?       ?      6.9053  2.9888 ?              ?         
1 1 1 -21 15  5  o 34.497  1.2512 12.227  0.8599  13.437  1.2159  11.015  1.2164  36.253  1.6769 32.742  1.8575 3.511059       2.502486  
1 1 1 -21 15  6  o 10.671  3.3004 0.0000  0.0000  ?       ?       1.2540  0.7755  ?       ?      10.671  3.3004 ?              ?         
1 1 1 -21 15  7  o 22.938  1.5477 4.5719  0.5422  4.1485  0.5879  6.9835  1.4030  20.199  1.4553 25.677  2.7320 -5.478098      3.095454  
1 1 1 -21 15  8  f 11.321  1.8095 1.1716  0.3059  1.0819  0.3303  1.7129  0.8116  10.295  1.6041 12.347  3.2442 -2.051866      3.619093  
1 1 1 -21 15  9  o 12.765  1.5790 0.9756  0.2906  0.6948  0.3082  3.2252  0.8724  8.0467  1.9359 17.483  2.4950 -9.436167      3.157939  
1 1 1 -21 15  10 o 27.141  1.2014 7.6566  0.6330  7.9640  0.8140  7.1863  1.0068  27.936  1.4569 26.347  1.9107 1.588926       2.402790  
1 1 1 -21 15  11 o 23.997  1.4504 5.8798  0.6961  5.8798  0.6961  ?       ?       23.997  1.4504 ?       ?      ?              ?         
1 1 1 -21 15  12 o 28.858  1.8946 8.9301  1.0814  10.900  1.6039  7.2885  1.4643  31.881  2.5155 25.836  2.8338 6.044443       3.789216  
1 1 1 -21 15  13 o 37.710  1.3708 14.246  1.0100  18.619  1.6517  11.634  1.2764  42.102  1.9616 33.319  1.9154 8.783604       2.741663  
1 1 1 -21 15  14 o 26.936  1.4438 7.4843  0.7778  7.4843  0.7778  ?       ?       26.936  1.4438 ?       ?      ?              ?         
1 1 1 -21 15  15 o 18.745  1.4604 4.1032  0.4891  5.0083  0.6226  2.6442  0.7905  22.026  1.4134 15.464  2.5559 6.562192       2.920701  
1 1 1 -21 15  16 o 23.167  1.3792 5.5422  0.6391  5.5422  0.6391  ?       ?       23.167  1.3792 ?       ?      ?              ?         
1 1 1 -21 15  17 o 13.294  1.8982 2.9465  0.4843  3.6168  0.5452  0.4394  1.0545  18.553  1.4694 8.0356  3.5006 10.51767       3.796438  
1 1 1 -21 15  21 o 13.372  1.8075 2.3921  0.3671  2.5276  0.4111  1.8595  0.8150  15.438  1.3316 11.306  3.3608 4.131686       3.614975  
1 1 1 -21 15  23 f 11.135  1.8341 1.5910  0.3371  1.5639  0.3744  1.7068  0.7747  11.882  1.5756 10.389  3.3127 1.493083       3.668290  
1 1 1 -21 15  24 o 13.597  2.1207 2.0837  0.4151  1.8645  0.4459  3.5063  1.1360  12.852  1.7348 14.342  3.8704 -1.489465      4.241364  
1 1 1 -21 15  25 o 16.290  2.0664 4.5855  0.6592  6.3825  0.8463  1.8128  1.0512  23.346  1.8126 9.2332  3.7142 14.11279       4.132881  
1 1 1 -21 16  2  o 16.118  1.2125 2.6283  0.3909  2.6283  0.3909  ?       ?       16.118  1.2125 ?       ?      ?              ?         
1 1 1 -21 16  3  o 20.150  1.2557 4.2510  0.4351  4.3444  0.5044  3.9795  0.8602  20.722  1.2171 19.578  2.1968 1.143950       2.511479  
1 1 1 -21 16  4  o 30.865  1.2451 9.5570  0.7534  12.656  1.1510  7.2339  0.9966  35.203  1.6348 26.527  1.8784 8.676270       2.490197  
1 1 1 -21 16  5  o 23.260  1.2004 5.3653  0.5161  5.1045  0.6147  5.9884  0.9500  22.424  1.3705 24.097  1.9712 -1.672880      2.400841  
1 1 1 -21 16  6  o 23.463  1.9089 6.3127  0.7848  8.6487  1.0706  3.5999  1.1537  28.996  1.8461 17.930  3.3418 11.06619       3.817829  
1 1 1 -21 16  7  o 31.364  1.2172 9.7211  0.7231  8.9831  0.8765  11.293  1.2793  29.680  1.4767 33.048  1.9355 -3.368479      2.434488  
1 1 1 -21 16  9  o 21.364  1.2373 4.6237  0.4827  4.5126  0.5730  4.8954  0.8960  21.052  1.3608 21.675  2.0669 -0.6228981     2.474636  
1 1 1 -21 16  10 o 30.413  2.5334 9.8831  1.5410  9.8831  1.5410  ?       ?       30.413  2.5334 ?       ?      ?              ?         
1 1 1 -21 16  11 o 37.851  1.7344 15.814  1.2242  16.840  1.5196  13.917  2.0662  40.174  1.8913 35.528  2.9079 4.646660       3.468805  
1 1 1 -21 16  13 o 18.392  1.8062 4.4907  0.5275  6.5147  0.6898  1.6408  0.8186  25.159  1.3709 11.624  3.3421 13.53569       3.612392  
1 1 1 -21 16  14 o 13.965  1.4596 1.5846  0.3175  1.3357  0.3438  3.0268  0.8276  11.348  1.5148 16.582  2.4954 -5.233759      2.919245  
1 1 1 -21 16  16 o 20.040  1.6774 4.1740  0.5187  3.9621  0.5704  5.1860  1.2465  19.417  1.4688 20.663  3.0161 -1.246313      3.354776  
1 1 1 -21 16  17 o 13.444  1.7458 2.3824  0.3680  2.6060  0.4206  1.6530  0.7597  15.766  1.3339 11.122  3.2268 4.644367       3.491648  
1 1 1 -21 16  18 o 36.023  1.8377 14.169  1.3240  14.169  1.3240  ?       ?       36.023  1.8377 ?       ?      ?              ?         
1 1 1 -21 16  20 o 9.3084  2.2432 0.9158  0.7273  2.4567  0.9286  -1.5297 1.1698  12.943  3.5023 5.6742  2.8038 7.268335       4.486384  
1 1 1 -21 16  21 o 6.0186  2.7572 0.0000  0.0000  ?       ?       -0.0260 0.7552  ?       ?      6.0186  2.7572 ?              ?         
1 1 1 -21 16  23 o 8.1154  2.3740 0.9761  0.6188  1.0416  1.0028  0.9359  0.7864  8.2166  3.4919 8.0143  3.2172 0.2023602      4.748041  
1 1 1 -21 16  24 o 10.060  2.2106 1.1845  0.3519  1.0101  0.3730  2.5978  1.0617  8.9197  2.1193 11.200  3.8801 -2.279963      4.421168  
1 1 1 -21 17  1  o 31.270  1.2254 10.128  0.7594  11.458  1.0625  8.7402  1.0859  33.452  1.5881 29.088  1.8666 4.364008       2.450773  
1 1 1 -21 17  3  o 19.566  2.1379 0.0000  0.0000  ?       ?       3.9926  0.8366  ?       ?      19.566  2.1379 ?              ?         
1 1 1 -21 17  4  o 20.694  1.2413 4.3452  0.5137  4.3452  0.5137  ?       ?       20.694  1.2413 ?       ?      ?              ?         
1 1 1 -21 17  5  o 10.462  1.7435 1.6696  0.3540  1.9653  0.3776  -0.4777 1.0174  13.896  1.3586 7.0276  3.2115 6.868174       3.487028  
1 1 1 -21 17  6  o 38.240  1.7853 15.078  1.3654  15.078  1.3654  ?       ?       38.240  1.7853 ?       ?      ?              ?         
1 1 1 -21 17  7  o 13.562  1.6706 2.9107  0.4250  4.0227  0.5023  0.1065  0.7977  19.899  1.2621 7.2251  3.0937 12.67421       3.341272  
1 1 1 -21 17  8  o 17.091  1.3297 2.9761  0.4545  2.9761  0.4545  ?       ?       17.091  1.3297 ?       ?      ?              ?         
1 1 1 -21 17  9  o 16.962  2.1829 2.0699  0.8198  -0.1430 0.9649  7.8145  1.5547  7.2808  3.2478 26.643  2.9176 -19.36178      4.365899  
1 1 1 -21 17  10 o 22.304  2.3627 7.5025  0.8007  10.017  0.9768  2.3502  1.3982  31.155  1.5677 13.453  4.4578 17.70189       4.725415  
1 1 1 -21 17  11 o 7.2952  1.9884 0.5819  0.2980  0.5819  0.2980  ?       ?       7.2952  1.9884 ?       ?      ?              ?         
1 1 1 -21 17  12 o 5.8065  2.7353 0.0000  0.0000  ?       ?       -0.6844 0.8324  ?       ?      5.8065  2.7353 ?              ?         
1 1 1 -21 17  13 o 3.8181  1.7586 -0.2107 0.3118  -0.2107 0.3118  ?       ?       3.8181  1.7586 ?       ?      ?              ?         
1 1 1 -21 17  14 o 16.182  2.4755 0.0000  0.0000  ?       ?       2.9103  0.8012  ?       ?      16.182  2.4755 ?              ?         
1 1 1 -21 17  15 o 19.206  1.6757 4.2123  0.5355  4.2445  0.6138  4.1098  1.0956  20.036  1.5317 18.377  2.9810 1.659573       3.351492  
1 1 1 -21 17  16 o 8.1714  3.2129 0.0000  0.0000  ?       ?       0.7839  0.7676  ?       ?      8.1714  3.2129 ?              ?         
1 1 1 -21 17  17 o 26.801  1.4767 7.6076  0.7916  7.6076  0.7916  ?       ?       26.801  1.4767 ?       ?      ?              ?         
1 1 1 -21 17  18 o 3.3815  1.6324 -0.4418 0.3319  -0.4418 0.3319  ?       ?       3.3815  1.6324 ?       ?      ?              ?         
1 1 1 -21 17  19 o 6.7246  2.1382 -0.5264 0.7489  0.9956  0.9335  -3.2755 1.2546  8.5342  3.4733 4.9150  2.4947 3.619114       4.276352  
1 1 1 -21 17  20 o 14.224  1.7709 2.9016  0.4079  3.3935  0.4825  1.6690  0.7637  17.823  1.3535 10.624  3.2729 7.199479       3.541748  
1 1 1 -21 17  21 o 9.1199  1.7372 1.2032  0.3135  1.3128  0.3412  0.6076  0.7953  10.945  1.5586 7.2946  3.1052 3.650653       3.474350  
1 1 1 -21 17  23 o 9.7319  1.5857 1.7095  0.4605  2.3687  0.5113  -1.1198 1.0593  14.208  1.7995 5.2562  2.6114 8.951372       3.171417  
1 1 1 -21 18  3  o 34.988  1.5883 13.113  1.0286  13.575  1.2550  12.166  1.7951  36.295  1.7289 33.681  2.6649 2.614376       3.176551  
1 1 1 -21 18  4  o 7.2203  1.8972 0.5045  0.2984  0.5967  0.3123  -0.4632 1.0117  7.4419  2.0388 6.9987  3.2000 0.4432626      3.794347  
1 1 1 -21 18  5  o 15.233  1.7060 2.7669  0.3739  2.9328  0.4169  2.0842  0.8456  16.987  1.2270 13.478  3.1838 3.508792       3.412020  
1 1 1 -21 18  6  o 23.122  1.2746 5.8837  0.5384  6.5875  0.6678  4.5768  0.9101  25.415  1.3138 20.829  2.1845 4.585472       2.549174  
1 1 1 -21 18  7  o 25.749  1.3662 6.7818  0.7036  6.7818  0.7036  ?       ?       25.749  1.3662 ?       ?      ?              ?         
1 1 1 -21 18  8  o 9.9077  2.6890 1.0090  0.7708  1.3546  0.9593  0.3793  1.2949  10.762  3.6920 9.0533  3.9105 1.708794       5.378033  
1 1 1 -21 18  9  o 15.747  1.2995 2.5400  0.4092  2.5400  0.4092  ?       ?       15.747  1.2995 ?       ?      ?              ?         
1 1 1 -21 18  10 o 8.0083  3.5718 0.0000  0.0000  ?       ?       0.0295  1.1666  ?       ?      8.0083  3.5718 ?              ?         
1 1 1 -21 18  11 o 19.528  1.3383 3.9239  0.5227  3.9239  0.5227  ?       ?       19.528  1.3383 ?       ?      ?              ?         
1 1 1 -21 18  12 o 19.266  1.3120 3.8178  0.5056  3.8178  0.5056  ?       ?       19.266  1.3120 ?       ?      ?              ?         
1 1 1 -21 18  13 o 8.4202  1.9995 0.5256  0.3023  0.3707  0.3260  1.4759  0.8075  6.0664  2.1453 10.774  3.3748 -4.707501      3.998902  
1 1 1 -21 18  14 o 10.998  1.6202 2.0207  0.4299  2.7019  0.4802  -0.7298 0.9649  15.987  1.5018 6.0079  2.8714 9.979465       3.240455  
1 1 1 -21 18  15 o 6.9333  3.0229 0.0000  0.0000  ?       ?       0.2818  0.7877  ?       ?      6.9333  3.0229 ?              ?         
1 1 1 -21 18  16 o 20.903  2.1244 0.0000  0.0000  ?       ?       4.8963  0.8881  ?       ?      20.903  2.1244 ?              ?         
1 1 1 -21 18  17 o 11.996  1.4824 1.5397  0.3557  1.5397  0.3557  ?       ?       11.996  1.4824 ?       ?      ?              ?         
1 1 1 -21 18  18 o 5.9235  1.6049 0.3081  0.3192  0.6080  0.3484  -1.2544 0.7954  7.1346  2.2133 4.7123  2.3245 2.422332       3.209705  
1 1 1 -21 18  19 o 5.0358  2.4256 0.0000  0.0000  ?       ?       -0.6288 0.7228  ?       ?      5.0358  2.4256 ?              ?         
1 1 1 -21 18  20 o 3.7456  1.7602 -0.2646 0.3407  -0.2646 0.3407  ?       ?       3.7456  1.7602 ?       ?      ?              ?         
1 1 1 -21 18  21 o 8.3396  1.3378 1.0918  0.3293  1.6487  0.3693  -1.0688 0.7274  12.214  1.5118 4.4652  2.2075 7.748842       2.675573  
1 1 1 -21 18  22 o 7.5501  1.7728 0.9244  0.4100  1.2344  0.4411  -1.0448 1.1118  9.6775  2.3080 5.4227  2.6915 4.254845       3.545580  
1 1 1 -21 18  23 o 10.928  2.0244 1.9284  0.4156  1.9710  0.4523  1.6975  1.0529  13.014  1.7377 8.8419  3.6570 4.172232       4.048847  
1 1 1 -21 19  1  o 15.012  1.2705 2.2995  0.3815  2.2995  0.3815  ?       ?       15.012  1.2705 ?       ?      ?              ?         
1 1 1 -21 19  2  o 40.160  1.9931 17.414  1.5862  20.525  2.4446  15.151  2.0847  43.187  2.8302 37.133  2.8071 6.053532       3.986224  
1 1 1 -21 19  3  o 21.429  2.1236 0.0000  0.0000  ?       ?       4.8539  0.9101  ?       ?      21.429  2.1236 ?              ?         
1 1 1 -21 19  4  o 21.093  1.3913 5.0494  0.5295  5.9005  0.6636  3.5578  0.8785  23.996  1.3826 18.189  2.4148 5.807089       2.782657  
1 1 1 -21 19  5  o 14.494  1.2434 2.1444  0.3604  2.1444  0.3604  ?       ?       14.494  1.2434 ?       ?      ?              ?         
1 1 1 -21 19  6  o 25.456  2.4594 7.0336  1.2521  7.0336  1.2521  ?       ?       25.456  2.4594 ?       ?      ?              ?         
1 1 1 -21 19  7  o 16.001  2.5910 3.3856  0.8247  4.0283  1.0311  2.2445  1.3740  19.048  2.7064 12.953  4.4190 6.095530       5.181969  
1 1 1 -21 19  8  o 17.043  1.6305 3.3869  0.4118  3.5404  0.4630  2.8060  0.9008  18.589  1.2453 15.498  3.0139 3.090639       3.261007  
1 1 1 -21 19  9  o 14.037  1.7331 2.0615  0.3512  1.9980  0.3832  2.3952  0.8784  13.923  1.3760 14.150  3.1814 -0.2269306     3.466223  
1 1 1 -21 19  10 o 14.671  2.0531 3.4772  0.4567  3.9384  0.4972  0.9907  1.1545  19.589  1.2691 9.7528  3.9052 9.836268       4.106193  
1 1 1 -21 19  11 o 25.981  1.4054 6.9945  0.7303  6.9945  0.7303  ?       ?       25.981  1.4054 ?       ?      ?              ?         
1 1 1 -21 19  13 o 27.585  1.7590 8.8957  0.9467  10.892  1.3425  6.9214  1.3352  31.172  2.1534 23.998  2.7819 7.173288       3.517962  
1 1 1 -21 19  14 o 3.9630  1.3567 -0.3780 0.2757  -0.1509 0.2939  -2.0469 0.7967  3.7649  1.7228 4.1610  2.0964 -0.3961103     2.713498  
1 1 1 -21 19  15 o 7.9576  3.3044 0.0000  0.0000  ?       ?       0.6437  0.8649  ?       ?      7.9576  3.3044 ?              ?         
1 1 1 -21 19  16 o 11.532  2.9465 1.6198  0.9015  0.3418  1.0730  4.6858  1.6620  7.4607  3.3724 15.603  4.8326 -8.142148      5.892934  
1 1 1 -21 19  17 o 3.2776  1.5965 -0.5167 0.3366  -0.5167 0.3366  ?       ?       3.2776  1.5965 ?       ?      ?              ?         
1 1 1 -21 19  18 o 7.9786  2.0161 0.7587  0.3220  0.7587  0.3220  ?       ?       7.9786  2.0161 ?       ?      ?              ?         
1 1 1 -21 19  19 o 10.298  3.3279 0.0000  0.0000  ?       ?       1.6256  0.7799  ?       ?      10.298  3.3279 ?              ?         
1 1 1 -21 19  20 o 3.8180  1.7596 -0.1406 0.3128  -0.1406 0.3128  ?       ?       3.8180  1.7596 ?       ?      ?              ?         
1 1 1 -21 19  21 o 9.7044  1.7669 1.6348  0.3874  1.8419  0.4198  0.4433  1.0069  12.681  1.6552 6.7282  3.1222 5.952417       3.533758  
1 1 1 -21 19  22 o 8.3776  1.9001 1.2041  0.4153  1.3772  0.4470  0.1097  1.1239  10.326  2.2276 6.4289  3.0789 3.897399       3.800260  
1 1 1 -21 20  1  o 10.245  1.8245 0.7658  0.2909  0.5529  0.3134  2.0951  0.7830  7.1161  2.0749 13.373  3.0017 -6.257039      3.649013  
1 1 1 -21 20  2  o 18.121  1.3212 3.3924  0.4082  3.3315  0.4671  3.5891  0.8392  18.022  1.2960 18.220  2.3029 -0.1980324     2.642487  
1 1 1 -21 20  3  f 13.749  1.7916 2.2556  0.3667  2.3496  0.4077  1.8576  0.8391  15.118  1.3485 12.381  3.3198 2.736293       3.583187  
1 1 1 -21 20  4  o 10.306  1.8498 1.3158  0.3167  1.3941  0.3425  0.8539  0.8318  11.611  1.4749 9.0017  3.3928 2.608926       3.699512  
1 1 1 -21 20  5  o 5.6365  1.9480 -1.8157 0.7674  -0.7957 0.9286  -4.0121 1.3627  6.0478  2.8635 5.2253  2.6418 0.8225136      3.895979  
1 1 1 -21 20  6  o 29.250  1.5028 8.8680  0.8792  8.8680  0.8792  ?       ?       29.250  1.5028 ?       ?      ?              ?         
1 1 1 -21 20  7  o 6.1942  2.8307 0.0000  0.0000  ?       ?       -0.3126 0.7904  ?       ?      6.1942  2.8307 ?              ?         
1 1 1 -21 20  8  o 14.175  1.3404 2.0691  0.3800  2.0691  0.3800  ?       ?       14.175  1.3404 ?       ?      ?              ?         
1 1 1 -21 20  9  o 5.2414  1.7057 -0.0399 0.2745  0.0037  0.2904  -0.4057 0.8413  4.2998  1.8544 6.1830  2.8633 -1.883229      3.411379  
1 1 1 -21 20  10 o 24.824  1.4701 7.1537  0.6765  8.8282  0.8929  4.8971  1.0366  28.942  1.5426 20.707  2.5030 8.234411       2.940192  
1 1 1 -21 20  11 o 32.035  1.4156 11.364  0.8930  13.609  1.2733  9.1916  1.2527  35.456  1.7956 28.614  2.1890 6.842417       2.831287  
1 1 1 -21 20  12 o 21.460  1.4294 5.0243  0.5657  4.8334  0.6771  5.4654  1.0294  21.226  1.5949 21.695  2.3725 -0.4693527     2.858717  
1 1 1 -21 20  14 o 21.781  2.2444 0.0000  0.0000  ?       ?       5.4449  0.9777  ?       ?      21.781  2.2444 ?              ?         
1 1 1 -21 20  15 o 15.037  3.0113 3.4999  0.8949  2.8229  1.0771  5.0085  1.6079  13.442  3.8236 16.631  4.6531 -3.188522      6.022563  
1 1 1 -21 20  17 o 13.882  1.7398 2.2541  0.3702  2.1743  0.4121  2.5883  0.8433  14.191  1.4518 13.572  3.1624 0.6190739      3.479677  
1 1 1 -21 20  18 o 6.7931  1.8885 0.5164  0.3119  0.5307  0.3352  0.4241  0.8513  6.6248  2.1826 6.9614  3.0824 -0.3365831     3.776946  
1 1 1 -21 20  19 o 17.289  2.0461 4.0183  0.5282  4.0178  0.5924  4.0202  1.1666  19.048  1.5551 15.530  3.7851 3.517498       4.092134  
1 1 1 -21 20  20 o 8.0360  2.2441 0.0850  0.3598  -0.2385 0.3779  3.2231  1.1771  3.9261  1.8476 12.146  4.0902 -8.219787      4.488168  
1 1 1 -21 20  21 o 5.8277  1.9900 -0.5437 0.3686  -0.8012 0.3902  1.5926  1.1239  3.1449  1.5655 8.5104  3.6591 -5.365568      3.979908  
1 1 1 -21 21  1  o 7.1589  1.9308 0.5622  0.2828  0.5622  0.2828  ?       ?       7.1589  1.9308 ?       ?      ?              ?         
1 1 1 -21 21  2  o 9.4462  1.5225 1.3712  0.3146  1.7319  0.3447  -0.4301 0.7703  12.976  1.3283 5.9167  2.7399 7.059082       3.044938  
1 1 1 -21 21  3  o 13.414  2.1907 2.2747  0.6602  0.7652  0.9851  3.5053  0.8895  8.9857  3.6034 17.843  2.4925 -8.857474      4.381425  
1 1 1 -21 21  4  o 26.251  1.5926 5.9454  0.5810  5.4227  0.6179  9.9315  1.7064  22.947  1.3463 29.555  2.8867 -6.607841      3.185225  
1 1 1 -21 21  5  o 29.951  1.9113 0.0000  0.0000  ?       ?       9.5267  1.1449  ?       ?      29.951  1.9113 ?              ?         
1 1 1 -21 21  6  o 3.7513  1.7279 -0.2004 0.3011  -0.2004 0.3011  ?       ?       3.7513  1.7279 ?       ?      ?              ?         
1 1 1 -21 21  7  o 9.6893  3.8196 1.1271  1.0875  1.1271  1.0875  ?       ?       9.6893  3.8196 ?       ?      ?              ?         
1 1 1 -21 21  8  o 19.416  2.3048 0.0000  0.0000  ?       ?       4.2521  0.8950  ?       ?      19.416  2.3048 ?              ?         
1 1 1 -21 21  10 o 17.547  1.4803 3.2699  0.5195  3.2699  0.5195  ?       ?       17.547  1.4803 ?       ?      ?              ?         
1 1 1 -21 21  11 o 25.633  1.3004 7.3770  0.6415  8.1483  0.8370  6.2790  0.9987  27.662  1.5129 23.605  2.1154 4.056660       2.600767  
1 1 1 -21 21  12 o 17.542  2.6453 0.0000  0.0000  ?       ?       3.6687  0.9281  ?       ?      17.542  2.6453 ?              ?         
1 1 1 -21 21  13 o 12.360  1.7112 2.5202  0.3994  3.1494  0.4589  0.5574  0.8105  17.260  1.3295 7.4610  3.1536 9.798985       3.422357  
1 1 1 -21 21  14 o 9.8321  2.4747 1.1507  0.8524  2.8738  1.1069  -1.3594 1.3360  13.457  3.8921 6.2076  3.0576 7.248966       4.949450  
1 1 1 -21 21  15 o 10.887  1.6508 1.3024  0.3595  1.3024  0.3595  ?       ?       10.887  1.6508 ?       ?      ?              ?         
1 1 1 -21 21  16 o 2.9521  1.4660 -0.7092 0.3320  -0.7092 0.3320  ?       ?       2.9521  1.4660 ?       ?      ?              ?         
1 1 1 -21 21  17 o 5.5711  2.6649 0.0000  0.0000  ?       ?       -0.4103 0.8355  ?       ?      5.5711  2.6649 ?              ?         
1 1 1 -21 21  18 o 10.793  1.6233 2.1397  0.4334  2.6898  0.4738  -0.6775 1.0722  15.670  1.5119 5.9164  2.8730 9.753267       3.246531  
1 1 1 -21 21  19 o 13.897  2.0993 3.4466  0.5384  3.8355  0.6114  2.1025  1.1368  18.263  1.6738 9.5302  3.8505 8.732712       4.198542  
1 1 1 -21 21  20 f 4.7240  1.6366 -0.2855 0.3722  -0.1653 0.3943  -1.2707 1.1287  4.1587  1.9390 5.2892  2.6371 -1.130485      3.273267  
1 1 1 -21 22  1  o 7.2032  2.1614 -0.0605 0.6291  -1.2707 0.9383  0.9278  0.8480  5.4461  2.6550 8.9602  3.4113 -3.514086      4.322724  
1 1 1 -21 22  2  o 5.6694  1.9376 -0.1251 0.3247  -0.0722 0.3344  -0.9996 1.3594  4.3259  1.9216 7.0130  3.3653 -2.687145      3.875251  
1 1 1 -21 22  3  o 34.841  1.3745 12.867  0.9455  16.089  1.4536  10.504  1.2448  38.624  1.8817 31.058  2.0039 7.566065       2.748934  
1 1 1 -21 22  4  o 19.152  2.1705 0.0000  0.0000  ?       ?       4.0751  0.8314  ?       ?      19.152  2.1705 ?              ?         
1 1 1 -21 22  5  o 14.102  1.8073 3.0528  0.4248  3.8023  0.4980  1.0491  0.8142  19.099  1.3036 9.1042  3.3713 9.995152       3.614612  
1 1 1 -21 22  6  o 11.493  1.7885 1.7359  0.3469  1.8765  0.3914  1.2216  0.7487  13.335  1.4677 9.6512  3.2620 3.683692       3.576993  
1 1 1 -21 22  7  f 9.2273  1.9841 0.7438  0.6375  -2.1670 1.0900  2.2577  0.7860  5.1510  2.5715 13.303  3.0223 -8.152443      3.968223  
1 1 1 -21 22  8  o 7.7759  2.1104 0.3971  0.3182  0.2557  0.3380  1.4982  0.9431  5.4470  2.1344 10.105  3.6413 -4.657764      4.220766  
1 1 1 -21 22  9  o 12.574  3.3114 0.0000  0.0000  ?       ?       2.1324  0.8443  ?       ?      12.574  3.3114 ?              ?         
1 1 1 -21 22  10 o 11.210  1.6090 2.3880  0.4195  2.8680  0.4405  -2.2816 1.3740  16.538  1.3318 5.8822  2.9295 10.65563       3.218029  
1 1 1 -21 22  11 o 18.519  1.8404 4.8345  0.5396  6.7109  0.6967  2.0206  0.8532  25.153  1.3849 11.885  3.4103 13.26754       3.680819  
1 1 1 -21 22  12 o 7.6156  2.4830 -0.6596 0.8671  -2.0315 1.0722  1.9331  1.4740  5.0579  2.5286 10.173  4.2740 -5.115432      4.966006  
1 1 1 -21 22  14 o 10.586  1.5692 1.9136  0.3613  2.4034  0.4047  -0.0093 0.8019  14.999  1.3492 6.1732  2.8336 8.825645       3.138428  
1 1 1 -21 22  15 o 5.2416  2.0445 0.2567  0.3093  0.2567  0.3093  ?       ?       5.2416  2.0445 ?       ?      ?              ?         
1 1 1 -21 22  16 o 17.013  1.8790 4.7136  0.5715  7.0438  0.7442  1.3646  0.8922  25.267  1.4727 8.7576  3.4573 16.50986       3.757934  
1 1 1 -21 22  17 o 9.6424  2.1962 1.2034  0.3699  1.1335  0.3911  1.7943  1.1376  9.6616  2.0835 9.6232  3.8668 0.3833580E-01  4.392389  
1 1 1 -21 22  18 o 12.639  2.1957 2.2782  0.4415  2.1670  0.4786  2.9133  1.1440  13.667  1.7509 11.611  4.0272 2.055691       4.391374  
1 1 1 -21 23  1  o 6.0175  2.7437 0.0000  0.0000  ?       ?       -0.1369 0.7362  ?       ?      6.0175  2.7437 ?              ?         
1 1 1 -21 23  2  o 18.385  1.2836 3.5773  0.4207  3.4477  0.4917  3.9316  0.8129  18.117  1.3571 18.652  2.1791 -0.5355492     2.567120  
1 1 1 -21 23  3  o 7.5618  3.0859 0.0000  0.0000  ?       ?       0.5814  0.7388  ?       ?      7.5618  3.0859 ?              ?         
1 1 1 -21 23  4  o 16.024  1.7374 3.6711  0.4735  5.5920  0.6247  1.0780  0.7258  23.037  1.3558 9.0096  3.1995 14.02772       3.474896  
1 1 1 -21 23  5  o 4.0645  1.8292 -0.0897 0.3123  -0.0897 0.3123  ?       ?       4.0645  1.8292 ?       ?      ?              ?         
1 1 1 -21 23  6  o 4.1292  2.0736 0.0000  0.0000  ?       ?       -1.8348 0.7488  ?       ?      4.1292  2.0736 ?              ?         
1 1 1 -21 23  7  o 18.284  2.8770 0.0000  0.0000  ?       ?       4.0839  1.0520  ?       ?      18.284  2.8770 ?              ?         
1 1 1 -21 23  8  o 14.201  3.0188 0.0000  0.0000  ?       ?       2.5991  0.8316  ?       ?      14.201  3.0188 ?              ?         
1 1 1 -21 23  9  o 7.7552  1.4556 0.8593  0.3163  1.2154  0.3447  -1.0352 0.7951  10.578  1.6295 4.9325  2.4125 5.645497       2.911274  
1 1 1 -21 23  10 o 12.695  4.6941 0.0000  0.0000  ?       ?       3.3280  1.5773  ?       ?      12.695  4.6941 ?              ?         
1 1 1 -21 23  11 o 21.003  2.5200 6.3516  1.0021  6.6866  1.3191  5.8944  1.5410  22.771  2.8964 19.236  4.1246 3.535620       5.040025  
1 1 1 -21 23  12 o 11.161  1.7989 1.8547  0.3600  2.0633  0.4035  1.0400  0.7974  13.829  1.4590 8.4935  3.2888 5.335135       3.597853  
1 1 1 -21 23  14 o 14.016  1.4255 2.1331  0.3996  2.1331  0.3996  ?       ?       14.016  1.4255 ?       ?      ?              ?         
1 1 1 -21 23  15 o 13.488  2.0686 1.8928  0.3897  1.6434  0.4155  3.7144  1.1230  12.050  1.7241 14.927  3.7609 -2.876697      4.137269  
1 1 1 -21 23  16 o 14.738  2.1127 2.5983  0.4404  2.3461  0.4745  4.1654  1.1827  14.347  1.6536 15.129  3.8883 -0.7821865     4.225304  
1 1 1 -21 23  17 o 13.649  2.0744 2.0935  0.4198  1.7854  0.4534  3.9403  1.1101  12.318  1.8404 14.979  3.7182 -2.661134      4.148761  
1 1 1 -21 24  1  o 7.9978  1.3904 0.9176  0.3112  1.3430  0.3420  -1.1297 0.7503  11.246  1.5208 4.7496  2.3281 6.496374       2.780813  
1 1 1 -21 24  2  f 15.288  1.2912 2.4423  0.3948  2.4423  0.3948  ?       ?       15.288  1.2912 ?       ?      ?              ?         
1 1 1 -21 24  3  o 17.955  1.3113 3.3762  0.4709  3.3762  0.4709  ?       ?       17.955  1.3113 ?       ?      ?              ?         
1 1 1 -21 24  4  o 2.8275  1.4071 -0.7349 0.3141  -0.7349 0.3141  ?       ?       2.8275  1.4071 ?       ?      ?              ?         
1 1 1 -21 24  5  o 15.540  1.8435 2.6792  0.4160  2.5486  0.4550  3.3433  1.0262  15.460  1.4717 15.620  3.3806 -0.1602707     3.686994  
1 1 1 -21 24  7  o 17.404  2.3122 4.0692  0.7467  4.2816  1.2650  3.9556  0.9251  16.812  3.8442 17.995  2.5704 -1.182915      4.624340  
1 1 1 -21 24  9  o 6.4293  2.1978 -0.6182 0.8357  -0.4429 1.0391  -0.9391 1.4062  6.2616  2.9896 6.5970  3.2224 -0.3353829     4.395663  
1 1 1 -21 24  10 o 8.0815  3.7674 0.0000  0.0000  ?       ?       0.6457  1.4877  ?       ?      8.0815  3.7674 ?              ?         
1 1 1 -21 24  12 o 13.038  3.3237 0.0000  0.0000  ?       ?       2.5355  0.8695  ?       ?      13.038  3.3237 ?              ?         
1 1 1 -21 24  13 o 6.8181  2.1515 0.5861  0.3274  0.5861  0.3274  ?       ?       6.8181  2.1515 ?       ?      ?              ?         
1 1 1 -21 24  14 o 6.9281  1.8638 0.6251  0.3407  0.7272  0.3611  -0.2036 1.0287  7.5952  2.2316 6.2610  2.9858 1.334248       3.727563  
1 1 1 -21 24  15 o 10.723  2.0380 1.8286  0.4102  1.8548  0.4434  1.6733  1.0803  12.631  1.7553 8.8151  3.6787 3.815532       4.075974  
1 1 1 -21 24  16 o 10.265  1.7199 1.9285  0.4305  2.3139  0.4757  0.1827  1.0125  14.168  1.6787 6.3606  3.0023 7.807801       3.439755  
1 1 1 -21 25  1  o 8.4387  1.7925 0.9425  0.3064  1.0099  0.3374  0.6254  0.7315  9.4000  1.8609 7.4775  3.0642 1.922533       3.584999  
1 1 1 -21 25  2  o 8.2196  3.2229 0.0000  0.0000  ?       ?       0.8873  0.7708  ?       ?      8.2196  3.2229 ?              ?         
1 1 1 -21 25  3  f 20.439  1.6065 5.0899  0.5982  5.5854  0.7433  4.1791  1.0077  22.633  1.6421 18.244  2.7617 4.388924       3.212954  
1 1 1 -21 25  4  o 10.286  1.6357 1.1529  0.3365  1.1529  0.3365  ?       ?       10.286  1.6357 ?       ?      ?              ?         
1 1 1 -21 25  6  o 26.821  1.2949 8.1648  0.6794  8.9604  0.9089  7.1577  1.0226  28.683  1.5844 24.959  2.0487 3.724178       2.589862  
1 1 1 -21 25  7  o 10.444  2.8331 1.7118  0.8539  0.7569  1.0787  3.3143  1.3974  7.9546  3.5021 12.934  4.4542 -4.979828      5.666133  
1 1 1 -21 25  8  o 5.6045  2.1289 0.3204  0.3296  0.3204  0.3296  ?       ?       5.6045  2.1289 ?       ?      ?              ?         
1 1 1 -21 25  9  o 5.5084  1.5196 0.2115  0.3064  0.5527  0.3285  -2.0775 0.8508  6.7712  2.1569 4.2457  2.1413 2.525473       3.039293  
1 1 1 -21 25  10 f 7.0213  2.2647 0.6146  0.3613  0.6146  0.3613  ?       ?       7.0213  2.2647 ?       ?      ?              ?         
1 1 1 -21 25  12 o 8.9793  1.4379 1.3543  0.3919  1.9347  0.4225  -2.2162 1.0480  13.218  1.5982 4.7406  2.3908 8.477457       2.875788  
1 1 1 -21 25  13 o 4.7359  1.7188 -0.8608 0.3710  -0.9988 0.3942  0.2116  1.0988  2.9588  1.4888 6.5129  3.0984 -3.554134      3.437557  
1 1 1 -21 25  14 o 10.012  2.3286 1.1702  0.3875  0.9375  0.4123  2.9286  1.1335  8.3417  2.3637 11.682  4.0128 -3.339826      4.657217  
1 1 1 -21 26  1  o 17.253  1.6953 3.8309  0.5089  4.5656  0.6503  2.6705  0.8173  20.437  1.5909 14.068  2.9941 6.369184       3.390520  
1 1 1 -21 26  2  o 15.834  2.2272 0.0000  0.0000  ?       ?       2.9679  0.7053  ?       ?      15.834  2.2272 ?              ?         
1 1 1 -21 26  3  o 9.9194  1.5273 1.6018  0.3469  2.0865  0.3947  -0.0440 0.7273  13.931  1.4166 5.9080  2.7063 8.022712       3.054612  
1 1 1 -21 26  4  o 15.232  2.7362 0.0000  0.0000  ?       ?       3.0028  0.8033  ?       ?      15.232  2.7362 ?              ?         
1 1 1 -21 26  5  o 15.576  3.0493 4.3424  0.9734  4.2195  1.2352  4.5438  1.5813  16.298  3.8466 14.853  4.7326 1.445163       6.098694  
1 1 1 -21 26  7  o 5.8440  2.8121 -0.5168 0.9657  -0.5168 0.9657  ?       ?       5.8440  2.8121 ?       ?      ?              ?         
1 1 1 -21 26  8  o 5.6656  1.5457 0.2850  0.3174  0.6254  0.3435  -1.7067 0.8308  7.0182  2.2015 4.3130  2.1702 2.705226       3.091336  
1 1 1 -21 26  9  o 8.8552  1.3175 1.2610  0.3654  1.9831  0.4053  -1.8726 0.8444  13.423  1.5098 4.2872  2.1596 9.136093       2.635049  
1 1 1 -21 26  10 o 6.8209  2.3143 0.5860  0.3768  0.5860  0.3768  ?       ?       6.8209  2.3143 ?       ?      ?              ?         
1 1 1 -21 26  11 o 16.885  1.5799 3.2320  0.5335  3.2320  0.5335  ?       ?       16.885  1.5799 ?       ?      ?              ?         
1 1 1 -21 26  12 o 19.803  1.7171 4.0319  0.5106  3.4958  0.5519  7.2151  1.3449  17.597  1.5682 22.010  3.0553 -4.412613      3.434262  
1 1 1 -21 27  1  o 4.9689  2.0227 0.0000  0.0000  ?       ?       0.1899  0.3166  ?       ?      4.9689  2.0227 ?              ?         
1 1 1 -21 27  2  o 7.9998  2.0217 -0.6287 0.3390  2.9456  1.0585  -1.0371 0.3578  13.248  3.7977 2.7519  1.3879 10.49572       4.043389  
1 1 1 -21 27  3  o 18.361  1.5814 0.0000  0.0000  ?       ?       3.7354  0.5807  ?       ?      18.361  1.5814 ?              ?         
1 1 1 -21 27  4  o 14.096  1.0148 2.1744  0.2858  2.2496  0.4159  2.1071  0.3934  14.311  1.4530 13.881  1.4170 0.4302626      2.029622  
1 1 1 -21 27  5  o 3.9909  1.3854 -0.4269 0.2957  -0.3283 0.3274  -0.8637 0.6891  3.4824  1.6664 4.4993  2.2137 -1.016886      2.770755  
1 1 1 -21 27  7  o 8.8811  2.3172 1.2679  0.6064  0.5409  0.9504  1.7672  0.7876  7.1937  3.2157 10.568  3.3372 -3.374719      4.634440  
1 1 1 -21 27  8  o 8.1109  2.0761 0.7881  0.3259  0.6672  0.3492  1.6063  0.9084  7.1398  2.2158 9.0821  3.5116 -1.942277      4.152237  
1 1 1 -21 27  9  f 17.818  1.9362 4.2879  0.5476  4.2631  0.6293  4.3655  1.1118  19.357  1.6255 16.278  3.5147 3.078684       3.872421  
1 1 1 -21 27  10 o 9.8450  1.8994 1.5542  0.3767  1.6305  0.4084  1.1190  0.9754  11.867  1.7207 7.8228  3.3867 4.044482       3.798729  
1 1 1 -21 28  1  o 11.247  1.6099 1.4016  0.3621  1.4016  0.3621  ?       ?       11.247  1.6099 ?       ?      ?              ?         
1 1 1 -21 28  2  f 4.7391  2.0392 0.0000  0.0000  ?       ?       0.0966  0.3495  ?       ?      4.7391  2.0392 ?              ?         
1 1 1 -21 28  5  o 4.5247  1.2588 -0.1567 0.2391  0.5030  0.3106  -1.1170 0.3748  6.3059  2.1011 2.7435  1.3870 3.562438       2.517668  
1 1 1 -21 28  6  o 9.5253  1.5986 1.5535  0.3717  1.9484  0.4177  0.0504  0.8149  13.123  1.5914 5.9277  2.7730 7.195139       3.197189  
1 1 1 -21 29  2  o 3.3119  1.5939 -0.3453 0.3105  -0.3453 0.3105  ?       ?       3.3119  1.5939 ?       ?      ?              ?         
1 1 1 -21 29  3  o 11.645  1.3397 2.0591  0.4663  4.0549  0.5924  -1.1900 0.7559  18.922  1.5654 4.3670  2.1746 14.55551       2.679441  
1 1 1 -20 -18 8  f 6.2947  1.5498 0.4632  0.1941  0.4632  0.1941  ?       ?       6.2947  1.5498 ?       ?      ?              ?         
1 1 1 -20 -18 9  f 8.9733  0.9934 0.8383  0.1687  0.6383  0.2101  1.2012  0.2830  7.4852  1.4553 10.461  1.3527 -2.976168      1.986861  
1 1 1 -20 -18 10 o 5.2003  2.4437 0.0000  0.0000  ?       ?       -0.1597 0.6565  ?       ?      5.2003  2.4437 ?              ?         
1 1 1 -20 -18 11 o 8.0852  3.2531 1.1416  0.8066  1.1416  0.8066  ?       ?       8.0852  3.2531 ?       ?      ?              ?         
1 1 1 -20 -18 12 o 8.5025  2.1427 1.1224  0.4648  1.5724  0.7128  0.7894  0.6132  9.7193  3.1829 7.2857  2.8693 2.433616       4.285305  
1 1 1 -20 -18 13 o 7.1445  2.0270 0.7422  0.4656  0.3802  0.7270  0.9940  0.6062  6.3125  2.8174 7.9764  2.9149 -1.663831      4.053932  
1 1 1 -20 -18 14 f 4.4058  1.5284 -0.8701 0.4774  -1.7491 0.7685  -0.3177 0.6092  4.0125  2.0240 4.7991  2.2908 -0.7866087     3.056857  
1 1 1 -20 -18 15 o 4.6882  1.6353 -0.9525 0.5246  -0.2165 0.7973  -1.5143 0.6966  5.4714  2.6138 3.9051  1.9660 1.566253       3.270655  
1 1 1 -20 -17 3  o 5.8258  1.4411 0.3457  0.1917  0.2335  0.2255  0.6386  0.3643  4.7237  1.7692 6.9278  2.2754 -2.204083      2.882262  
1 1 1 -20 -17 4  o 3.9736  1.2280 0.0320  0.1834  0.1188  0.2180  -0.1787 0.3396  4.1003  1.6752 3.8468  1.7959 0.2534559      2.455930  
1 1 1 -20 -17 5  o 2.9870  1.4697 0.0000  0.0000  ?       ?       -0.5108 0.3038  ?       ?      2.9870  1.4697 ?              ?         
1 1 1 -20 -17 7  o 6.1613  1.9213 0.0000  0.0000  ?       ?       0.4640  0.2621  ?       ?      6.1613  1.9213 ?              ?         
1 1 1 -20 -17 8  o 11.135  0.8323 1.2785  0.1823  1.0974  0.2334  1.5619  0.2919  10.172  1.1471 12.099  1.2064 -1.926817      1.664691  
1 1 1 -20 -17 9  o 8.1667  1.0757 0.7506  0.1606  0.7656  0.1963  0.7204  0.2789  8.5096  1.1537 7.8239  1.8158 0.6856551      2.151317  
1 1 1 -20 -17 10 o 9.5426  1.1540 0.9613  0.2202  0.9613  0.2202  ?       ?       9.5426  1.1540 ?       ?      ?              ?         
1 1 1 -20 -17 11 o 3.3542  1.4629 -0.0039 0.1846  -0.0039 0.1846  ?       ?       3.3542  1.4629 ?       ?      ?              ?         
1 1 1 -20 -17 12 o 7.4407  0.7766 0.5056  0.1730  1.6156  0.2433  -0.6295 0.2461  12.465  0.9761 2.4164  1.2082 10.04875       1.553212  
1 1 1 -20 -17 14 o 3.9595  1.0981 -0.0003 0.1402  -0.1871 0.1768  0.3165  0.2302  2.6228  1.2454 5.2963  1.8088 -2.673436      2.196109  
1 1 1 -20 -17 15 o 7.6078  2.1408 0.4768  0.5364  1.9185  0.8883  -0.3505 0.6729  10.200  3.5476 5.0157  2.3973 5.184182       4.281653  
1 1 1 -20 -17 16 o 4.5668  2.2671 -1.0867 0.7906  -1.0867 0.7906  ?       ?       4.5668  2.2671 ?       ?      ?              ?         
1 1 1 -20 -17 17 o 4.3865  1.5386 -1.1605 0.5264  -1.9782 0.8318  -0.6141 0.6799  4.0939  2.0697 4.6792  2.2771 -0.5853248     3.077161  
1 1 1 -20 -17 18 o 5.1470  1.7539 -0.4764 0.5492  -1.0254 0.8980  -0.1484 0.6941  4.9559  2.4507 5.3382  2.5097 -0.3822989     3.507826  
1 1 1 -20 -17 19 o 5.4429  1.7754 -0.1742 0.5045  -1.3167 0.8415  0.4666  0.6303  4.5382  2.2647 6.3476  2.7348 -1.809375      3.550801  
1 1 1 -20 -16 1  o 2.7384  1.3811 0.0000  0.0000  ?       ?       -0.9892 0.3535  ?       ?      2.7384  1.3811 ?              ?         
1 1 1 -20 -16 2  f 5.7133  1.7611 0.3909  0.2211  0.3909  0.2211  ?       ?       5.7133  1.7611 ?       ?      ?              ?         
1 1 1 -20 -16 4  o 3.9061  1.1877 -0.0156 0.1648  -0.1218 0.2060  0.1735  0.2749  3.1019  1.4290 4.7102  1.8974 -1.608292      2.375317  
1 1 1 -20 -16 5  o 5.7523  1.1566 0.2629  0.1606  0.0011  0.1987  0.7565  0.2728  3.4720  1.5160 8.0326  1.7471 -4.560635      2.313133  
1 1 1 -20 -16 6  o 11.808  1.2482 0.0000  0.0000  ?       ?       1.4980  0.2948  ?       ?      11.808  1.2482 ?              ?         
1 1 1 -20 -16 7  o 5.7478  1.6370 0.3816  0.1973  0.3816  0.1973  ?       ?       5.7478  1.6370 ?       ?      ?              ?         
1 1 1 -20 -16 8  o 8.5918  1.2503 0.7862  0.2148  0.7862  0.2148  ?       ?       8.5918  1.2503 ?       ?      ?              ?         
1 1 1 -20 -16 9  o 12.096  0.9084 1.5895  0.2092  1.6725  0.2637  1.4490  0.3434  12.659  1.0417 11.533  1.4886 1.125131       1.816894  
1 1 1 -20 -16 10 o 12.123  0.8721 1.5011  0.1979  1.4011  0.2378  1.7265  0.3570  11.597  1.0251 12.648  1.4113 -1.051435      1.744281  
1 1 1 -20 -16 11 o 9.4161  1.4335 0.0000  0.0000  ?       ?       0.9589  0.2700  ?       ?      9.4161  1.4335 ?              ?         
1 1 1 -20 -16 12 o 14.902  1.0773 0.0000  0.0000  ?       ?       2.3236  0.3211  ?       ?      14.902  1.0773 ?              ?         
1 1 1 -20 -16 14 o 14.836  0.7902 2.1819  0.2271  1.7748  0.2818  2.9357  0.3835  13.001  1.0838 16.671  1.1501 -3.670009      1.580309  
1 1 1 -20 -16 15 o 7.3052  1.5185 0.6298  0.1838  0.6308  0.1941  0.6215  0.5724  7.6652  1.2661 6.9451  2.7606 0.7200880      3.037067  
1 1 1 -20 -16 16 o 8.1229  1.0777 0.8012  0.1664  1.1513  0.2279  0.4010  0.2437  10.434  1.0920 5.8113  1.8584 4.623131       2.155452  
1 1 1 -20 -16 17 o 3.2625  1.4067 0.0105  0.1670  0.0105  0.1670  ?       ?       3.2625  1.4067 ?       ?      ?              ?         
1 1 1 -20 -16 18 o 4.1601  1.4721 -1.4514 0.5096  -2.0597 0.8407  -1.0980 0.6407  4.1829  2.1114 4.1373  2.0518 0.4562330E-01  2.944128  
1 1 1 -20 -16 19 o 5.7072  2.5749 0.0000  0.0000  ?       ?       0.1633  0.6226  ?       ?      5.7072  2.5749 ?              ?         
1 1 1 -20 -16 20 o 6.3303  1.9764 -0.1174 0.5170  1.3038  0.8471  -0.9609 0.6526  8.4460  3.3579 4.2146  2.0854 4.231330       3.952766  
1 1 1 -20 -16 21 o 8.7757  1.9973 1.1663  0.5655  -0.5040 0.9117  2.2106  0.7209  5.4495  2.6472 12.102  2.9915 -6.652493      3.994547  
1 1 1 -20 -15 1  o 12.369  1.7070 0.0000  0.0000  ?       ?       1.7160  0.4223  ?       ?      12.369  1.7070 ?              ?         
1 1 1 -20 -15 2  f 2.4373  1.2047 -0.4415 0.2164  -0.4415 0.2164  ?       ?       2.4373  1.2047 ?       ?      ?              ?         
1 1 1 -20 -15 3  o 9.2958  1.9990 1.1299  0.4207  1.8072  0.6655  0.6792  0.5429  11.361  2.9148 7.2305  2.7363 4.130616       3.997908  
1 1 1 -20 -15 4  o 6.2522  1.8594 0.2556  0.4315  -0.2888 0.6599  0.6625  0.5704  5.2433  2.4609 7.2611  2.7881 -2.017886      3.718788  
1 1 1 -20 -15 5  o 9.1171  1.8251 0.9669  0.4262  0.1154  0.5745  2.0089  0.6355  5.7326  2.5361 12.502  2.6252 -6.768873      3.650127  
1 1 1 -20 -15 6  o 2.9472  0.9785 -0.2908 0.1627  -0.0347 0.2076  -0.6983 0.2618  3.4333  1.5209 2.4611  1.2317 0.9722612      1.957097  
1 1 1 -20 -15 8  o 6.6618  1.0844 0.5416  0.1516  0.7413  0.1949  0.2358  0.2413  8.4035  1.1599 4.9202  1.8326 3.483332       2.168805  
1 1 1 -20 -15 9  o 10.129  0.8281 0.9624  0.1555  0.7916  0.1827  1.4106  0.2960  8.7239  1.0473 11.535  1.2830 -2.810959      1.656198  
1 1 1 -20 -15 10 o 8.0513  0.9710 0.7035  0.1488  0.7120  0.1918  0.6907  0.2358  8.2377  1.1641 7.8649  1.5544 0.3727489      1.941995  
1 1 1 -20 -15 11 o 6.6335  1.0826 0.4951  0.1381  0.5031  0.1765  0.4824  0.2219  6.7719  1.3512 6.4952  1.6917 0.2766147      2.165106  
1 1 1 -20 -15 12 o 9.4930  1.0734 0.9391  0.2038  0.9391  0.2038  ?       ?       9.4930  1.0734 ?       ?      ?              ?         
1 1 1 -20 -15 13 o 10.051  0.8890 1.0966  0.1733  1.2860  0.2346  0.8689  0.2572  11.114  1.0555 8.9879  1.4308 2.125998       1.778009  
1 1 1 -20 -15 14 o 4.2021  1.4921 0.1742  0.1579  0.1742  0.1579  ?       ?       4.2021  1.4921 ?       ?      ?              ?         
1 1 1 -20 -15 15 o 15.582  1.2395 2.4944  0.2829  2.3941  0.3073  3.0496  0.7234  15.181  1.0122 15.983  2.2629 -0.8014936     2.478977  
1 1 1 -20 -15 16 o 6.9668  1.0498 0.4990  0.1435  0.3429  0.1812  0.7616  0.2351  5.5145  1.5682 8.4190  1.3961 -2.904509      2.099571  
1 1 1 -20 -15 17 o 10.978  1.0282 1.2547  0.2258  1.2547  0.2258  ?       ?       10.978  1.0282 ?       ?      ?              ?         
1 1 1 -20 -15 18 o 7.6286  1.3964 0.6445  0.2051  0.6445  0.2051  ?       ?       7.6286  1.3964 ?       ?      ?              ?         
1 1 1 -20 -15 19 o 3.2539  1.4941 0.0000  0.0000  ?       ?       -0.1117 0.2232  ?       ?      3.2539  1.4941 ?              ?         
1 1 1 -20 -15 20 o 4.6116  1.6010 -0.9408 0.5098  -1.3990 0.8253  -0.6581 0.6483  4.5834  2.2810 4.6397  2.2472 -0.5629349E-01 3.202002  
1 1 1 -20 -15 21 o 12.871  1.6938 1.8336  0.6953  -1.5934 0.9593  5.6273  1.0093  4.7689  2.3845 20.973  2.4062 -16.20394      3.387525  
1 1 1 -20 -15 22 o 9.3694  2.4013 1.6398  0.5990  1.3723  0.9391  1.8233  0.7778  8.4399  3.4674 10.299  3.3230 -1.858911      4.802648  
1 1 1 -20 -15 23 o 6.4847  2.0376 0.3847  0.5776  -0.4876 0.9859  0.8407  0.7128  5.6173  2.7354 7.3520  3.0207 -1.734771      4.075229  
1 1 1 -20 -14 1  o 6.5400  1.6259 0.4884  0.2120  0.4884  0.2120  ?       ?       6.5400  1.6259 ?       ?      ?              ?         
1 1 1 -20 -14 2  o 11.615  1.1474 1.4164  0.2665  1.4164  0.2665  ?       ?       11.615  1.1474 ?       ?      ?              ?         
1 1 1 -20 -14 3  o 13.307  1.0368 1.8412  0.2759  1.8412  0.2759  ?       ?       13.307  1.0368 ?       ?      ?              ?         
1 1 1 -20 -14 4  o 8.2341  1.6931 0.0000  0.0000  ?       ?       0.7677  0.2693  ?       ?      8.2341  1.6931 ?              ?         
1 1 1 -20 -14 5  o 5.9853  1.1877 0.4269  0.1509  0.5063  0.1849  0.2685  0.2611  6.7806  1.4104 5.1900  1.9114 1.590558       2.375409  
1 1 1 -20 -14 6  o 2.1179  1.0521 -0.3993 0.1717  -0.3993 0.1717  ?       ?       2.1179  1.0521 ?       ?      ?              ?         
1 1 1 -20 -14 7  o 13.196  0.9845 1.7981  0.2598  1.7981  0.2598  ?       ?       13.196  0.9845 ?       ?      ?              ?         
1 1 1 -20 -14 8  o 6.5985  1.8484 -0.0704 0.4799  -1.4474 0.7073  1.1045  0.6533  4.1994  2.0929 8.9975  3.0473 -4.798069      3.696765  
1 1 1 -20 -14 9  o 16.463  1.6809 3.2025  0.5516  3.5700  0.8108  2.8859  0.7526  17.387  2.3317 15.539  2.4219 1.848049       3.361894  
1 1 1 -20 -14 10 o 3.9237  1.0839 0.0019  0.1281  -0.1339 0.1549  0.2955  0.2278  2.5855  1.2093 5.2620  1.7992 -2.676489      2.167805  
1 1 1 -20 -14 11 o 8.8720  0.9024 0.7128  0.1427  0.4225  0.1705  1.3917  0.2607  6.1887  1.4086 11.555  1.1283 -5.366749      1.804739  
1 1 1 -20 -14 12 o 4.5703  1.7111 0.0000  0.0000  ?       ?       0.1912  0.2109  ?       ?      4.5703  1.7111 ?              ?         
1 1 1 -20 -14 13 o 6.2495  1.1023 0.4490  0.1424  0.5890  0.1938  0.2849  0.2099  7.3476  1.3701 5.1514  1.7271 2.196170       2.204552  
1 1 1 -20 -14 14 o 9.6152  1.1700 0.0000  0.0000  ?       ?       0.9669  0.2250  ?       ?      9.6152  1.1700 ?              ?         
1 1 1 -20 -14 15 o 5.4321  1.1963 0.3197  0.1385  0.3038  0.1704  0.3505  0.2379  5.2414  1.5306 5.6227  1.8389 -0.3812966     2.392570  
1 1 1 -20 -14 16 o 6.2916  1.0961 0.4634  0.1485  0.6282  0.1939  0.2297  0.2309  7.7176  1.2560 4.8657  1.7967 2.851865       2.192164  
1 1 1 -20 -14 17 o 3.9221  1.6476 0.0000  0.0000  ?       ?       0.0603  0.2190  ?       ?      3.9221  1.6476 ?              ?         
1 1 1 -20 -14 18 o 2.5901  0.8922 -0.3291 0.1411  -0.3864 0.1807  -0.2397 0.2257  2.2249  1.1000 2.9554  1.4051 -0.7305450     1.784494  
1 1 1 -20 -14 21 o 3.3408  1.0569 -0.0590 0.1488  0.0327  0.2007  -0.1711 0.2218  3.6141  1.5498 3.0675  1.4374 0.5466394      2.113721  
1 1 1 -20 -14 22 o 4.9463  2.3958 0.0000  0.0000  ?       ?       -0.6892 0.7371  ?       ?      4.9463  2.3958 ?              ?         
1 1 1 -20 -14 23 o 6.9654  2.1091 0.6243  0.5700  -0.0856 0.9189  1.0682  0.7267  5.9312  2.8270 7.9996  3.1308 -2.068362      4.218267  
1 1 1 -20 -14 24 o 6.3978  2.0797 0.2768  0.6293  -0.3102 1.0666  0.5902  0.7794  5.9719  2.8907 6.8236  2.9907 -0.8517370     4.159338  
1 1 1 -20 -13 1  o 13.926  0.7823 2.0236  0.2151  2.4565  0.3115  1.6292  0.2973  15.397  1.0115 12.454  1.1937 2.942944       1.564671  
1 1 1 -20 -13 2  o 2.4060  1.1709 -0.2959 0.1798  -0.2959 0.1798  ?       ?       2.4060  1.1709 ?       ?      ?              ?         
1 1 1 -20 -13 3  o 13.706  1.0338 1.9457  0.2834  1.9457  0.2834  ?       ?       13.706  1.0338 ?       ?      ?              ?         
1 1 1 -20 -13 4  o 7.9802  1.1363 0.6633  0.1814  0.6633  0.1814  ?       ?       7.9802  1.1363 ?       ?      ?              ?         
1 1 1 -20 -13 5  o 16.608  1.1586 0.0000  0.0000  ?       ?       2.8685  0.3849  ?       ?      16.608  1.1586 ?              ?         
1 1 1 -20 -13 6  f 16.952  0.7692 2.9163  0.2571  2.6810  0.3317  3.2702  0.4068  16.139  1.0276 17.764  1.1449 -1.624737      1.538429  
1 1 1 -20 -13 7  o 4.5912  1.4912 0.2196  0.1565  0.2196  0.1565  ?       ?       4.5912  1.4912 ?       ?      ?              ?         
1 1 1 -20 -13 8  o 11.066  0.7145 1.2475  0.1565  1.1878  0.2052  1.3304  0.2420  10.768  0.9529 11.363  1.0649 -0.5945444     1.429013  
1 1 1 -20 -13 9  o 5.6412  1.0034 0.2311  0.1255  0.0260  0.1503  0.7018  0.2278  3.2452  1.3643 8.0371  1.4718 -4.791883      2.006822  
1 1 1 -20 -13 10 o 2.6428  1.2699 0.0000  0.0000  ?       ?       -0.2646 0.1952  ?       ?      2.6428  1.2699 ?              ?         
1 1 1 -20 -13 11 o 4.4009  1.3037 0.1206  0.1612  0.1936  0.1691  -0.6111 0.5355  4.4369  1.5473 4.3648  2.0988 0.7205486E-01  2.607485  
1 1 1 -20 -13 12 o 5.7109  2.5125 0.0000  0.0000  ?       ?       0.0459  0.5543  ?       ?      5.7109  2.5125 ?              ?         
1 1 1 -20 -13 13 o 2.2245  1.1156 0.0000  0.0000  ?       ?       -0.6054 0.2160  ?       ?      2.2245  1.1156 ?              ?         
1 1 1 -20 -13 14 o 3.5293  1.5444 0.0000  0.0000  ?       ?       -0.0204 0.2072  ?       ?      3.5293  1.5444 ?              ?         
1 1 1 -20 -13 15 o 11.987  1.0898 0.0000  0.0000  ?       ?       1.4876  0.2613  ?       ?      11.987  1.0898 ?              ?         
1 1 1 -20 -13 16 o 6.4195  1.3929 0.4527  0.1738  0.4527  0.1738  ?       ?       6.4195  1.3929 ?       ?      ?              ?         
1 1 1 -20 -13 17 o 9.8581  0.8596 1.0244  0.1686  1.0835  0.2316  0.9578  0.2457  10.191  1.1364 9.5250  1.2900 0.6660566      1.719158  
1 1 1 -20 -13 18 o 6.3714  1.0544 0.4646  0.1410  0.6433  0.1907  0.2490  0.2094  7.8282  1.2182 4.9146  1.7213 2.913523       2.108799  
1 1 1 -20 -13 19 o 4.2237  1.6944 0.0000  0.0000  ?       ?       0.1235  0.2179  ?       ?      4.2237  1.6944 ?              ?         
1 1 1 -20 -13 20 o 2.5438  0.8804 -0.3662 0.1475  -0.3854 0.1958  -0.3411 0.2244  2.3714  1.1680 2.7161  1.3175 -0.3446779     1.760712  
1 1 1 -20 -13 22 o 4.2271  1.7159 0.0000  0.0000  ?       ?       0.1219  0.2272  ?       ?      4.2271  1.7159 ?              ?         
1 1 1 -20 -13 23 o 6.1693  1.7105 0.0000  0.0000  ?       ?       0.4469  0.2183  ?       ?      6.1693  1.7105 ?              ?         
1 1 1 -20 -13 24 o 6.6576  2.1071 0.3552  0.6015  -0.1775 0.9286  0.7403  0.7896  5.9885  2.8486 7.3267  3.1055 -1.338170      4.214106  
1 1 1 -20 -13 25 o 6.2438  2.0082 0.1437  0.6134  -1.1755 1.0948  0.7472  0.7405  5.3289  2.6485 7.1588  3.0195 -1.829920      4.016490  
1 1 1 -20 -12 1  o 5.4837  1.6406 0.3335  0.1938  0.3335  0.1938  ?       ?       5.4837  1.6406 ?       ?      ?              ?         
1 1 1 -20 -12 2  o 16.642  0.8995 2.8652  0.2971  3.4087  0.4440  2.4244  0.3998  18.081  1.2278 15.203  1.3150 2.878058       1.799091  
1 1 1 -20 -12 3  o 15.417  0.8212 2.4487  0.2493  2.3840  0.3237  2.5430  0.3910  15.212  1.0639 15.623  1.2513 -0.4110994     1.642449  
1 1 1 -20 -12 4  o 17.206  0.8149 3.0380  0.2746  2.9041  0.3511  3.2489  0.4407  16.779  1.0463 17.633  1.2496 -0.8536434     1.629761  
1 1 1 -20 -12 5  o 10.890  0.7480 1.2287  0.1615  1.4250  0.2304  1.0389  0.2265  11.773  0.9784 10.007  1.1316 1.766736       1.495934  
1 1 1 -20 -12 6  o 3.8363  1.4644 0.1164  0.1566  0.1164  0.1566  ?       ?       3.8363  1.4644 ?       ?      ?              ?         
1 1 1 -20 -12 7  o 13.360  1.0478 0.0000  0.0000  ?       ?       1.8366  0.2800  ?       ?      13.360  1.0478 ?              ?         
1 1 1 -20 -12 9  o 4.5497  0.9370 0.1544  0.1249  0.4388  0.1678  -0.1998 0.1872  6.3632  1.3582 2.7363  1.2914 3.626952       1.874090  
1 1 1 -20 -12 11 o 9.6632  1.1651 0.0000  0.0000  ?       ?       0.9665  0.2252  ?       ?      9.6632  1.1651 ?              ?         
1 1 1 -20 -12 12 o 7.9136  0.9740 0.6682  0.1479  0.8701  0.2157  0.4889  0.2032  9.1638  1.1767 6.6634  1.5524 2.500377       1.947954  
1 1 1 -20 -12 13 o 2.7677  0.8976 -0.1670 0.1241  0.0035  0.1584  -0.4377 0.1996  3.2044  1.3756 2.3310  1.1534 0.8733418      1.795133  
1 1 1 -20 -12 14 o 9.2557  1.9480 0.9199  0.5067  -0.2578 0.7222  2.0621  0.7112  5.7254  2.6519 12.786  2.8542 -7.060539      3.896031  
1 1 1 -20 -12 15 o 18.349  1.1184 0.0000  0.0000  ?       ?       3.4909  0.4104  ?       ?      18.349  1.1184 ?              ?         
1 1 1 -20 -12 16 f 17.022  1.0426 0.0000  0.0000  ?       ?       2.9845  0.3550  ?       ?      17.022  1.0426 ?              ?         
1 1 1 -20 -12 17 o 13.642  1.0775 0.0000  0.0000  ?       ?       1.9195  0.2940  ?       ?      13.642  1.0775 ?              ?         
1 1 1 -20 -12 18 o 8.4893  1.3241 0.7591  0.2248  0.7591  0.2248  ?       ?       8.4893  1.3241 ?       ?      ?              ?         
1 1 1 -20 -12 19 o 3.8343  1.1465 0.0420  0.1519  0.0065  0.2135  0.0785  0.2162  3.6640  1.5853 4.0046  1.6568 -0.3406272     2.293071  
1 1 1 -20 -12 20 o 7.4356  1.6525 0.6232  0.2393  0.6232  0.2393  ?       ?       7.4356  1.6525 ?       ?      ?              ?         
1 1 1 -20 -12 22 o 3.6285  1.1301 -0.0852 0.1686  -0.2710 0.2346  0.1133  0.2425  2.9570  1.4139 4.3000  1.7635 -1.343052      2.260289  
1 1 1 -20 -12 23 o 3.7554  1.1233 -0.1069 0.1777  -0.5757 0.2774  0.2193  0.2314  2.7387  1.3562 4.7722  1.7911 -2.033517      2.246636  
1 1 1 -20 -12 24 o 8.1722  1.9103 0.8083  0.3069  0.8083  0.3069  ?       ?       8.1722  1.9103 ?       ?      ?              ?         
1 1 1 -20 -12 25 o 8.3269  2.3994 1.0375  0.6056  1.5797  1.0182  0.7407  0.7534  9.2461  3.6796 7.4078  3.0805 1.838254       4.798850  
1 1 1 -20 -12 26 o 5.2467  1.8396 -1.2073 0.6261  0.2620  1.0698  -1.9726 0.7721  6.5919  3.1040 3.9015  1.9754 2.690366       3.679265  
1 1 1 -20 -11 1  o 9.9542  0.8186 1.0647  0.1562  1.2045  0.2037  0.8652  0.2432  10.838  0.9396 9.0700  1.3408 1.768445       1.637224  
1 1 1 -20 -11 2  o 20.856  0.8464 4.4718  0.3508  5.0628  0.5334  4.0212  0.4657  22.047  1.2096 19.665  1.1842 2.381886       1.692765  
1 1 1 -20 -11 3  o 4.4211  1.1050 0.1841  0.1291  0.2687  0.1639  0.0462  0.2093  4.9999  1.5117 3.8423  1.6122 1.157586       2.210028  
1 1 1 -20 -11 4  o 3.8095  1.5988 0.0000  0.0000  ?       ?       0.0437  0.2059  ?       ?      3.8095  1.5988 ?              ?         
1 1 1 -20 -11 5  o 5.1460  0.8198 0.2265  0.1279  0.6162  0.1668  -0.3293 0.1992  7.7479  1.0767 2.5442  1.2364 5.203662       1.639514  
1 1 1 -20 -11 6  o 8.8144  0.8175 0.7057  0.1316  0.4822  0.1580  1.2134  0.2381  6.7464  1.2151 10.882  1.0939 -4.135945      1.634944  
1 1 1 -20 -11 7  o 20.916  0.9075 4.5081  0.3790  4.8912  0.5442  4.1477  0.5280  21.795  1.2486 20.037  1.3174 1.757420       1.815099  
1 1 1 -20 -11 8  o 6.4178  1.4645 0.0000  0.0000  ?       ?       0.4439  0.1839  ?       ?      6.4178  1.4645 ?              ?         
1 1 1 -20 -11 9  o 4.1157  1.0669 0.1461  0.1151  0.1624  0.1533  0.1252  0.1741  4.1791  1.4717 4.0522  1.5450 0.1268783      2.133710  
1 1 1 -20 -11 10 o 15.190  0.7190 2.3498  0.2183  2.3558  0.3151  2.3442  0.3027  15.203  1.0361 15.176  0.9971 0.2702427E-01  1.438002  
1 1 1 -20 -11 11 o 13.929  0.9668 1.9732  0.2693  1.9732  0.2693  ?       ?       13.929  0.9668 ?       ?      ?              ?         
1 1 1 -20 -11 12 o 3.7552  1.0198 0.0464  0.1275  0.2185  0.1649  -0.2095 0.2011  4.6474  1.5311 2.8630  1.3475 1.784340       2.039592  
1 1 1 -20 -11 13 o 18.829  0.7657 3.6133  0.2876  3.3889  0.3896  3.8820  0.4263  18.194  1.0706 19.463  1.0950 -1.268421      1.531400  
1 1 1 -20 -11 14 o 13.098  1.6543 2.7480  0.3458  3.3623  0.3947  0.7183  0.7175  18.090  1.0910 8.1059  3.1235 9.984396       3.308565  
1 1 1 -20 -11 15 o 22.130  0.8424 5.0264  0.3712  4.5330  0.4984  5.6406  0.5561  20.922  1.1912 23.338  1.1915 -2.416164      1.684817  
1 1 1 -20 -11 16 o 9.0530  2.2207 0.9552  0.5129  1.5724  0.7831  0.4917  0.6787  10.829  3.3097 7.2771  2.9616 3.551747       4.441329  
1 1 1 -20 -11 17 f 13.306  1.1985 0.0000  0.0000  ?       ?       1.8431  0.3190  ?       ?      13.306  1.1985 ?              ?         
1 1 1 -20 -11 18 o 3.8165  1.6399 0.0000  0.0000  ?       ?       0.0157  0.2255  ?       ?      3.8165  1.6399 ?              ?         
1 1 1 -20 -11 20 o 8.7660  1.7209 0.0000  0.0000  ?       ?       0.8612  0.2910  ?       ?      8.7660  1.7209 ?              ?         
1 1 1 -20 -11 21 o 4.6251  1.2878 0.1290  0.1915  0.3121  0.2547  -0.1089 0.2904  5.4178  1.8982 3.8324  1.7409 1.585344       2.575624  
1 1 1 -20 -11 22 o 3.0957  1.4948 0.0000  0.0000  ?       ?       -0.3769 0.2786  ?       ?      3.0957  1.4948 ?              ?         
1 1 1 -20 -11 23 o 11.395  1.2600 0.0000  0.0000  ?       ?       1.3760  0.2872  ?       ?      11.395  1.2600 ?              ?         
1 1 1 -20 -11 24 o 4.5132  1.1994 -0.1098 0.2064  -0.7797 0.3017  0.4796  0.2830  2.6544  1.3272 6.3720  1.9983 -3.717594      2.398889  
1 1 1 -20 -11 25 o 7.8651  1.2351 0.7535  0.2040  0.3662  0.2934  1.1159  0.2838  5.6363  2.0310 10.094  1.4058 -4.457485      2.470108  
1 1 1 -20 -10 1  o 12.018  1.6867 0.9749  0.4633  4.0315  0.8963  -0.1397 0.5413  18.781  2.3863 5.2556  2.3844 13.52524       3.373377  
1 1 1 -20 -10 2  o 8.7376  3.1203 0.9020  0.6912  0.9020  0.6912  ?       ?       8.7376  3.1203 ?       ?      ?              ?         
1 1 1 -20 -10 3  o 6.0351  1.0394 0.3769  0.1202  0.3342  0.1488  0.4571  0.2040  5.5809  1.3466 6.4892  1.5838 -0.9082947     2.078870  
1 1 1 -20 -10 4  o 10.192  1.0426 0.0000  0.0000  ?       ?       1.0576  0.2125  ?       ?      10.192  1.0426 ?              ?         
1 1 1 -20 -10 5  o 12.510  1.0455 0.0000  0.0000  ?       ?       1.5929  0.2616  ?       ?      12.510  1.0455 ?              ?         
1 1 1 -20 -10 6  o 23.793  1.2875 5.8128  0.6126  5.8128  0.6126  ?       ?       23.793  1.2875 ?       ?      ?              ?         
1 1 1 -20 -10 7  o 10.839  0.6889 1.1798  0.1483  1.0877  0.1960  1.3030  0.2267  10.354  0.9466 11.323  1.0011 -0.9688578     1.377786  
1 1 1 -20 -10 8  o 6.7133  1.2685 0.4765  0.1641  0.4765  0.1641  ?       ?       6.7133  1.2685 ?       ?      ?              ?         
1 1 1 -20 -10 9  o 12.189  0.7398 1.5106  0.1787  1.5022  0.2370  1.5216  0.2720  12.164  0.9740 12.214  1.1137 -0.4990005E-01 1.479519  
1 1 1 -20 -10 10 o 21.396  0.8860 4.6958  0.3789  4.6386  0.5440  4.7496  0.5279  21.259  1.2795 21.534  1.2258 -0.2756538     1.771913  
1 1 1 -20 -10 11 o 18.064  0.8120 3.3303  0.2930  3.1223  0.4091  3.5495  0.4199  17.477  1.1704 18.650  1.1257 -1.172512      1.623932  
1 1 1 -20 -10 12 o 17.525  0.7686 3.1231  0.2686  3.0464  0.3642  3.2147  0.3977  17.299  1.0526 17.750  1.1204 -0.4506588     1.537280  
1 1 1 -20 -10 13 o 17.972  0.7800 3.1700  0.2750  2.5408  0.3528  4.1431  0.4388  15.781  1.1179 20.162  1.0882 -4.381376      1.560083  
1 1 1 -20 -10 14 o 16.160  0.8108 2.6157  0.2591  3.2297  0.3967  2.1590  0.3422  17.791  1.1149 14.529  1.1775 3.261816       1.621565  
1 1 1 -20 -10 17 o 2.3083  1.1542 -0.6292 0.2287  -0.6292 0.2287  ?       ?       2.3083  1.1542 ?       ?      ?              ?         
1 1 1 -20 -10 18 o 7.9378  2.0838 0.2153  0.5505  1.6265  0.8261  -0.9117 0.7383  10.936  3.4112 4.9399  2.3942 5.995724       4.167572  
1 1 1 -20 -10 19 o 2.5613  1.2739 0.0000  0.0000  ?       ?       -0.5997 0.2555  ?       ?      2.5613  1.2739 ?              ?         
1 1 1 -20 -10 20 o 8.2878  0.8941 0.3755  0.2164  2.0343  0.3441  -0.7088 0.2782  13.978  1.2310 2.5976  1.2971 11.38038       1.788270  
1 1 1 -20 -10 21 o 5.2520  1.9475 0.2649  0.2719  0.2649  0.2719  ?       ?       5.2520  1.9475 ?       ?      ?              ?         
1 1 1 -20 -10 22 f 12.656  1.0455 1.6927  0.2611  1.3546  0.3489  2.1235  0.3937  11.193  1.5584 14.120  1.3941 -2.927361      2.090988  
1 1 1 -20 -10 23 o 3.5585  1.6649 -0.2187 0.2939  -0.2187 0.2939  ?       ?       3.5585  1.6649 ?       ?      ?              ?         
1 1 1 -20 -10 24 o 9.6872  1.2247 1.0674  0.2291  0.9546  0.3393  1.1620  0.3107  9.0242  1.9356 10.350  1.5010 -1.325925      2.449454  
1 1 1 -20 -10 25 o 4.2911  1.8057 0.0000  0.0000  ?       ?       0.0854  0.2638  ?       ?      4.2911  1.8057 ?              ?         
1 1 1 -20 -10 27 f 7.4563  2.3091 0.3308  0.6427  2.1065  1.1392  -0.4982 0.7784  9.7605  3.8897 5.1521  2.4896 4.608390       4.618251  
1 1 1 -20 -10 28 f 5.7845  1.9398 -0.4485 0.6831  -2.4333 1.1787  0.5552  0.8382  4.7913  2.4290 6.7777  3.0252 -1.986465      3.879631  
1 1 1 -20 -9  1  o 11.352  0.8814 1.3057  0.2001  1.3057  0.2001  ?       ?       11.352  0.8814 ?       ?      ?              ?         
1 1 1 -20 -9  2  o 4.0913  0.9476 0.1346  0.1137  0.2993  0.1406  -0.1771 0.1934  5.2937  1.3289 2.8888  1.3512 2.404906       1.895199  
1 1 1 -20 -9  3  o 10.962  2.5348 0.0000  0.0000  ?       ?       1.3699  0.5451  ?       ?      10.962  2.5348 ?              ?         
1 1 1 -20 -9  4  o 12.138  1.7692 1.6828  0.5050  0.0911  0.7117  3.2965  0.7167  6.6839  2.8933 17.593  2.0368 -10.90877      3.538337  
1 1 1 -20 -9  5  o 23.786  1.2640 6.2471  0.5318  5.1699  0.9665  6.7148  0.6368  21.953  2.2013 25.618  1.2430 -3.664331      2.527982  
1 1 1 -20 -9  6  o 16.823  1.0021 2.8708  0.3372  2.8708  0.3372  ?       ?       16.823  1.0021 ?       ?      ?              ?         
1 1 1 -20 -9  7  o 14.906  0.7043 2.2266  0.2083  2.0611  0.2742  2.4523  0.3202  14.266  0.9611 15.546  1.0298 -1.280746      1.408612  
1 1 1 -20 -9  8  o 24.526  0.8592 6.1228  0.4209  5.8893  0.5778  6.3868  0.6144  24.034  1.2021 25.018  1.2279 -0.9842072     1.718397  
1 1 1 -20 -9  9  o 5.9004  1.0082 0.3750  0.1281  0.5473  0.1745  0.1734  0.1888  7.3284  1.1906 4.4724  1.6273 2.856033       2.016316  
1 1 1 -20 -9  10 o 19.115  0.8046 3.6972  0.3067  3.9965  0.4557  3.4495  0.4146  19.814  1.1500 18.415  1.1256 1.398899       1.609154  
1 1 1 -20 -9  11 o 6.6779  1.6352 0.0000  0.0000  ?       ?       0.4803  0.2169  ?       ?      6.6779  1.6352 ?              ?         
1 1 1 -20 -9  12 o 16.190  0.7618 2.5551  0.2415  2.1064  0.3065  3.2895  0.3921  14.396  1.0644 17.984  1.0900 -3.587440      1.523531  
1 1 1 -20 -9  13 o 5.8066  1.7904 0.0000  0.0000  ?       ?       0.3558  0.2285  ?       ?      5.8066  1.7904 ?              ?         
1 1 1 -20 -9  14 o 20.236  1.2681 4.1986  0.5132  4.1986  0.5132  ?       ?       20.236  1.2681 ?       ?      ?              ?         
1 1 1 -20 -9  15 o 7.2060  1.1740 0.5573  0.1650  0.5117  0.2201  0.6157  0.2493  6.8773  1.6243 7.5348  1.6954 -0.6575308     2.347952  
1 1 1 -20 -9  16 o 10.175  0.9375 1.0653  0.1906  1.0783  0.2653  1.0514  0.2741  10.246  1.2947 10.104  1.3563 0.1417980      1.875076  
1 1 1 -20 -9  17 f 3.5305  1.6243 -0.1792 0.2651  -0.1792 0.2651  ?       ?       3.5305  1.6243 ?       ?      ?              ?         
1 1 1 -20 -9  19 o 6.6700  2.0953 0.0944  0.5302  0.1960  0.9246  0.0447  0.6472  7.2387  3.2079 6.1012  2.6964 1.137480       4.190574  
1 1 1 -20 -9  20 o 4.1612  1.2345 -0.1504 0.2104  0.2812  0.2890  -0.6367 0.3068  5.4141  2.0079 2.9084  1.4368 2.505703       2.469059  
1 1 1 -20 -9  21 o 9.2171  1.2602 0.9459  0.2259  0.7030  0.3151  1.2029  0.3240  7.8087  2.0069 10.626  1.5248 -2.816922      2.520439  
1 1 1 -20 -9  22 o 8.2691  1.8812 0.0000  0.0000  ?       ?       0.7777  0.3042  ?       ?      8.2691  1.8812 ?              ?         
1 1 1 -20 -9  23 o 15.467  1.0391 2.5560  0.3200  2.4696  0.4301  2.6632  0.4790  15.215  1.4134 15.720  1.5235 -0.5057478     2.078158  
1 1 1 -20 -9  24 o 7.1122  2.0496 0.0000  0.0000  ?       ?       0.5988  0.3075  ?       ?      7.1122  2.0496 ?              ?         
1 1 1 -20 -9  25 o 4.1032  1.8268 -0.0391 0.3040  -0.0391 0.3040  ?       ?       4.1032  1.8268 ?       ?      ?              ?         
1 1 1 -20 -9  26 o 6.4469  2.1084 0.0000  0.0000  ?       ?       0.4982  0.3128  ?       ?      6.4469  2.1084 ?              ?         
1 1 1 -20 -9  27 o 7.1193  2.1719 0.0000  0.0000  ?       ?       0.6294  0.3374  ?       ?      7.1193  2.1719 ?              ?         
1 1 1 -20 -9  28 o 8.9744  2.4239 1.6280  0.6684  1.0262  1.1884  1.9064  0.8084  7.5760  3.4658 10.373  3.3896 -2.796796      4.847809  
1 1 1 -20 -9  29 o 12.361  2.7325 2.8829  0.7087  3.7709  1.3368  2.5357  0.8358  12.357  4.3469 12.365  3.3123 -0.8646011E-02 5.465003  
1 1 1 -20 -8  1  o 8.5577  0.7258 0.6988  0.1200  0.5731  0.1481  0.9388  0.2046  7.5124  0.9859 9.6030  1.0654 -2.090591      1.451619  
1 1 1 -20 -8  2  o 13.615  0.6846 1.8765  0.1861  1.8321  0.2548  1.9272  0.2725  13.447  0.9475 13.784  0.9885 -0.3367777     1.369268  
1 1 1 -20 -8  3  o 10.722  0.7053 1.1612  0.1502  1.3668  0.2192  0.9793  0.2061  11.621  0.9429 9.8233  1.0492 1.798038       1.410648  
1 1 1 -20 -8  4  o 22.380  0.8221 5.0950  0.3679  5.0129  0.5232  5.1753  0.5174  22.196  1.1786 22.563  1.1465 -0.3670692     1.644255  
1 1 1 -20 -8  5  o 26.510  1.2661 0.0000  0.0000  ?       ?       7.1619  0.6713  ?       ?      26.510  1.2661 ?              ?         
1 1 1 -20 -8  6  o 22.922  1.5023 5.5233  0.6834  5.5111  1.0303  5.5329  0.9133  22.829  2.2565 23.016  1.9840 -0.1875610     3.004696  
1 1 1 -20 -8  7  o 12.399  2.0390 1.7927  0.5213  1.0706  0.7876  2.3558  0.6954  9.8827  3.3457 14.914  2.3315 -5.031644      4.077951  
1 1 1 -20 -8  8  o 10.290  0.7616 1.0697  0.1566  1.0122  0.2159  1.1334  0.2273  9.9987  1.0798 10.582  1.0742 -0.5828190     1.523125  
1 1 1 -20 -8  9  o 9.4557  0.8284 0.8393  0.1497  0.5776  0.1867  1.3100  0.2504  7.5388  1.2382 11.373  1.1008 -3.833889      1.656730  
1 1 1 -20 -8  10 o 10.089  1.0425 1.0298  0.2104  1.0298  0.2104  ?       ?       10.089  1.0425 ?       ?      ?              ?         
1 1 1 -20 -8  11 o 4.2288  1.1523 0.0948  0.1471  0.2304  0.2049  -0.0494 0.2113  4.9349  1.7051 3.5227  1.5505 1.412165       2.304683  
1 1 1 -20 -8  12 o 9.8152  0.9601 0.9978  0.1773  0.6892  0.2416  1.3579  0.2610  8.0631  1.5538 11.567  1.1282 -3.504179      1.920235  
1 1 1 -20 -8  13 o 17.040  1.2554 2.9601  0.4278  2.9601  0.4278  ?       ?       17.040  1.2554 ?       ?      ?              ?         
1 1 1 -20 -8  14 o 13.036  1.1774 1.7303  0.3070  1.7303  0.3070  ?       ?       13.036  1.1774 ?       ?      ?              ?         
1 1 1 -20 -8  15 o 9.5305  1.0763 0.9592  0.1935  1.3019  0.2820  0.6542  0.2661  11.285  1.2496 7.7759  1.7528 3.509176       2.152622  
1 1 1 -20 -8  16 o 11.884  0.9036 1.4483  0.2147  1.4093  0.3035  1.4873  0.3038  11.720  1.2948 12.048  1.2608 -0.3278894     1.807204  
1 1 1 -20 -8  17 o 2.6503  1.3078 -0.5431 0.2523  -0.5431 0.2523  ?       ?       2.6503  1.3078 ?       ?      ?              ?         
1 1 1 -20 -8  18 o 15.586  0.8564 2.4229  0.2635  2.9784  0.4125  2.0403  0.3424  17.056  1.2094 14.115  1.2129 2.940376       1.712814  
1 1 1 -20 -8  19 o 16.083  1.1854 0.0000  0.0000  ?       ?       2.6544  0.3813  ?       ?      16.083  1.1854 ?              ?         
1 1 1 -20 -8  20 o 22.955  1.6855 6.0294  0.7604  5.7548  1.1650  6.2332  1.0036  22.202  2.6236 23.708  2.1167 -1.505726      3.371045  
1 1 1 -20 -8  21 o 11.811  1.1566 1.4526  0.2548  0.9668  0.3307  2.1625  0.3997  9.2874  1.8458 14.334  1.3943 -5.046592      2.313222  
1 1 1 -20 -8  22 o 20.957  1.3238 4.6080  0.5549  4.6080  0.5549  ?       ?       20.957  1.3238 ?       ?      ?              ?         
1 1 1 -20 -8  23 o 4.7011  2.0259 0.0000  0.0000  ?       ?       0.0482  0.3460  ?       ?      4.7011  2.0259 ?              ?         
1 1 1 -20 -8  24 f 3.5437  1.2100 -0.5449 0.2675  -0.2584 0.3545  -0.9238 0.4077  3.8856  1.8201 3.2018  1.5947 0.6838291      2.419909  
1 1 1 -20 -8  25 o 7.1221  1.5118 0.5975  0.2383  0.4310  0.3273  0.7853  0.3477  6.1623  2.1525 8.0818  2.1234 -1.919532      3.023605  
1 1 1 -20 -8  26 o 3.0018  1.4817 0.0000  0.0000  ?       ?       -0.6341 0.3246  ?       ?      3.0018  1.4817 ?              ?         
1 1 1 -20 -8  27 o 4.9676  1.4749 0.1697  0.2481  0.1531  0.3553  0.1856  0.3466  4.9259  2.0852 5.0093  2.0866 -0.8340311E-01 2.949885  
1 1 1 -20 -8  28 o 3.1400  1.0998 -0.7224 0.2592  -0.5882 0.3524  -0.8805 0.3824  3.2288  1.5868 3.0512  1.5232 0.1775713      2.199576  
1 1 1 -20 -8  29 o 5.2771  2.6553 -1.7870 1.2513  -1.7870 1.2513  ?       ?       5.2771  2.6553 ?       ?      ?              ?         
1 1 1 -20 -7  1  o 12.294  0.6710 1.5330  0.1643  1.6878  0.2321  1.3777  0.2326  12.925  0.8980 11.663  0.9972 1.261333       1.341918  
1 1 1 -20 -7  2  o 4.7634  1.0442 0.2073  0.1117  0.1199  0.1428  0.3448  0.1792  3.8299  1.4133 5.6969  1.5374 -1.867011      2.088311  
1 1 1 -20 -7  3  o 16.215  0.9958 2.6569  0.3229  2.6569  0.3229  ?       ?       16.215  0.9958 ?       ?      ?              ?         
1 1 1 -20 -7  4  o 14.941  0.6876 2.2548  0.2048  2.2741  0.2791  2.2323  0.3014  15.016  0.9293 14.865  1.0138 0.1507168      1.375249  
1 1 1 -20 -7  5  o 15.456  0.7433 2.4141  0.2297  2.4293  0.3301  2.3998  0.3197  15.501  1.0647 15.411  1.0373 0.8998966E-01  1.486503  
1 1 1 -20 -7  6  o 15.721  1.0793 0.0000  0.0000  ?       ?       2.4993  0.3394  ?       ?      15.721  1.0793 ?              ?         
1 1 1 -20 -7  7  o 14.970  0.9931 0.0000  0.0000  ?       ?       2.2622  0.2973  ?       ?      14.970  0.9931 ?              ?         
1 1 1 -20 -7  8  o 22.023  1.6169 5.1232  0.6960  3.8669  0.9689  6.4623  1.0004  19.093  2.5375 24.952  2.0046 -5.859440      3.233775  
1 1 1 -20 -7  9  o 12.562  1.7392 0.6832  0.5582  4.3228  1.0287  -0.8358 0.6645  20.181  2.5485 4.9432  2.3674 15.23801       3.478470  
1 1 1 -20 -7  10 o 4.8333  1.1131 0.1774  0.1483  -0.0919 0.2165  0.4155  0.2036  3.4153  1.5305 6.2513  1.6167 -2.836037      2.226244  
1 1 1 -20 -7  11 o 11.622  1.1645 1.3684  0.2707  1.3684  0.2707  ?       ?       11.622  1.1645 ?       ?      ?              ?         
1 1 1 -20 -7  12 o 5.4031  1.3059 0.2775  0.1694  0.2456  0.2290  0.3162  0.2520  5.1440  1.7999 5.6623  1.8924 -0.5183563     2.611701  
1 1 1 -20 -7  13 o 8.1752  1.5222 0.8871  0.2462  1.0419  0.2647  -0.1028 0.6696  10.121  1.3078 6.2294  2.7492 3.891606       3.044422  
1 1 1 -20 -7  14 o 14.920  0.9440 1.9744  0.2623  1.4627  0.3105  3.2522  0.4906  11.987  1.2950 17.853  1.3740 -5.866812      1.888070  
1 1 1 -20 -7  16 o 10.425  1.4369 0.0000  0.0000  ?       ?       1.1161  0.2996  ?       ?      10.425  1.4369 ?              ?         
1 1 1 -20 -7  17 o 22.643  0.9174 5.2537  0.4154  5.2925  0.5887  5.2151  0.5864  22.727  1.2951 22.559  1.2996 0.1686554      1.834728  
1 1 1 -20 -7  19 o 10.659  1.1122 1.1826  0.2362  1.3083  0.3368  1.0609  0.3314  11.235  1.4986 10.082  1.6437 1.153914       2.224316  
1 1 1 -20 -7  20 o 10.429  1.6126 0.0000  0.0000  ?       ?       1.1392  0.3363  ?       ?      10.429  1.6126 ?              ?         
1 1 1 -20 -7  21 o 18.078  1.9086 3.6934  0.6551  4.3849  1.1489  3.3603  0.7975  18.917  3.0365 17.239  2.3131 1.678551       3.817195  
1 1 1 -20 -7  22 o 7.7806  2.1575 0.7067  0.3472  0.7067  0.3472  ?       ?       7.7806  2.1575 ?       ?      ?              ?         
1 1 1 -20 -7  23 o 5.1619  2.1094 0.0000  0.0000  ?       ?       0.1704  0.3457  ?       ?      5.1619  2.1094 ?              ?         
1 1 1 -20 -7  24 o 4.5099  1.9917 -0.0188 0.3523  -0.0188 0.3523  ?       ?       4.5099  1.9917 ?       ?      ?              ?         
1 1 1 -20 -7  25 o 6.6773  2.3473 0.0000  0.0000  ?       ?       0.5166  0.3898  ?       ?      6.6773  2.3473 ?              ?         
1 1 1 -20 -7  26 o 3.0117  1.4978 0.0000  0.0000  ?       ?       -0.7773 0.3530  ?       ?      3.0117  1.4978 ?              ?         
1 1 1 -20 -7  27 o 10.845  1.7903 1.3246  0.3883  1.3246  0.3883  ?       ?       10.845  1.7903 ?       ?      ?              ?         
1 1 1 -20 -7  28 o 6.1753  1.6758 0.4249  0.3397  0.6916  0.3725  -0.8915 0.8278  7.3557  2.2900 4.9950  2.4474 2.360708       3.351698  
1 1 1 -20 -7  29 o 5.0589  1.7903 -1.1347 0.6530  -0.8729 1.2061  -1.2433 0.7766  5.7195  2.8312 4.3982  2.1921 1.321298       3.580677  
1 1 1 -20 -6  1  o 25.196  0.9120 6.3329  0.4552  5.4894  0.5975  7.4996  0.7027  23.236  1.2858 27.156  1.2938 -3.920319      1.824036  
1 1 1 -20 -6  2  o 14.361  0.9722 0.0000  0.0000  ?       ?       2.0814  0.2792  ?       ?      14.361  0.9722 ?              ?         
1 1 1 -20 -6  3  o 13.779  0.6920 1.9128  0.1900  1.9460  0.2821  1.8853  0.2570  13.883  1.0162 13.674  0.9396 0.2087889      1.383993  
1 1 1 -20 -6  4  o 3.7805  1.0648 0.0691  0.1227  0.1261  0.1758  0.0149  0.1713  4.1149  1.5570 3.4461  1.4529 0.6688390      2.129606  
1 1 1 -20 -6  5  o 26.575  0.9398 7.1517  0.4989  7.3888  0.7272  6.9410  0.6858  26.985  1.3474 26.165  1.3105 0.8201752      1.879616  
1 1 1 -20 -6  6  o 11.493  1.0023 1.3315  0.2304  1.3315  0.2304  ?       ?       11.493  1.0023 ?       ?      ?              ?         
1 1 1 -20 -6  7  o 26.546  0.9203 7.1059  0.4863  7.4927  0.7312  6.7990  0.6512  27.179  1.3451 25.913  1.2564 1.265335       1.840628  
1 1 1 -20 -6  8  o 19.050  0.7981 3.6364  0.3028  3.2349  0.4090  4.1232  0.4504  17.893  1.1429 20.206  1.1144 -2.312984      1.596275  
1 1 1 -20 -6  9  o 21.858  1.1789 0.0000  0.0000  ?       ?       4.8304  0.5154  ?       ?      21.858  1.1789 ?              ?         
1 1 1 -20 -6  10 o 15.233  2.2045 0.0000  0.0000  ?       ?       2.4099  0.6716  ?       ?      15.233  2.2045 ?              ?         
1 1 1 -20 -6  11 o 3.6372  1.6273 -0.1006 0.2439  -0.1006 0.2439  ?       ?       3.6372  1.6273 ?       ?      ?              ?         
1 1 1 -20 -6  12 o 17.262  0.8229 2.9802  0.2824  2.6950  0.3758  3.3502  0.4281  16.326  1.1511 18.198  1.1763 -1.872190      1.645784  
1 1 1 -20 -6  13 o 15.995  0.9115 2.5942  0.2878  3.1818  0.4194  2.0710  0.3957  17.725  1.1831 14.266  1.3870 3.458559       1.823007  
1 1 1 -20 -6  14 o 19.619  1.2048 0.0000  0.0000  ?       ?       3.9032  0.4727  ?       ?      19.619  1.2048 ?              ?         
1 1 1 -20 -6  15 o 17.602  1.0025 3.0531  0.3465  2.5995  0.4421  3.7758  0.5580  15.972  1.3841 19.232  1.4507 -3.259776      2.005013  
1 1 1 -20 -6  16 o 11.687  1.2683 1.4062  0.2664  2.4872  0.4156  0.6518  0.3472  15.619  1.3304 7.7541  2.1597 7.865081       2.536541  
1 1 1 -20 -6  17 o 10.891  1.2217 1.2615  0.2404  2.2304  0.3655  0.5232  0.3191  14.794  1.2354 6.9882  2.1081 7.805594       2.443402  
1 1 1 -20 -6  18 o 18.959  1.2513 0.0000  0.0000  ?       ?       3.6748  0.4745  ?       ?      18.959  1.2513 ?              ?         
1 1 1 -20 -6  19 o 12.785  1.0341 1.6791  0.2626  1.5995  0.3485  1.7839  0.3996  12.455  1.3990 13.116  1.5233 -0.6614161     2.068249  
1 1 1 -20 -6  21 o 24.019  1.0104 5.9948  0.4851  5.8630  0.6920  6.1221  0.6803  23.741  1.4574 24.297  1.3999 -0.5552883     2.020846  
1 1 1 -20 -6  22 o 7.2030  2.1369 0.2611  0.5856  -0.8649 1.0004  0.8479  0.7222  5.9760  2.8723 8.4301  3.1646 -2.454133      4.273707  
1 1 1 -20 -6  24 o 10.771  1.2904 1.2814  0.2711  1.3380  0.3763  1.2203  0.3910  11.145  1.6881 10.398  1.9522 0.7471790      2.580892  
1 1 1 -20 -6  25 o 11.819  1.2858 1.5768  0.2897  1.9316  0.4116  1.2282  0.4079  13.381  1.5379 10.256  2.0611 3.125120       2.571615  
1 1 1 -20 -6  26 o 6.8475  1.6819 0.4838  0.2961  0.1985  0.3872  0.8859  0.4595  5.3444  2.2145 8.3506  2.5321 -3.006170      3.363864  
1 1 1 -20 -6  27 o 8.0018  1.6038 0.7706  0.2792  0.5006  0.3760  1.1027  0.4170  6.5144  2.3038 9.4893  2.2319 -2.974994      3.207679  
1 1 1 -20 -6  28 o 6.9638  1.9801 0.0278  0.3251  -0.2527 0.3495  1.8225  0.8842  3.7800  1.7783 10.148  3.5385 -6.367641      3.960250  
1 1 1 -20 -6  29 o 4.9373  2.1765 0.0000  0.0000  ?       ?       0.0757  0.4181  ?       ?      4.9373  2.1765 ?              ?         
1 1 1 -20 -5  1  o 26.805  1.1706 7.2781  0.6222  8.0057  0.9585  6.7480  0.8181  27.926  1.7161 25.685  1.5925 2.241264       2.341166  
1 1 1 -20 -5  2  o 20.213  1.2918 0.0000  0.0000  ?       ?       4.1404  0.5222  ?       ?      20.213  1.2918 ?              ?         
1 1 1 -20 -5  3  o 25.016  0.9188 6.3313  0.4593  6.0144  0.6354  6.6780  0.6647  24.360  1.3042 25.671  1.2946 -1.311277      1.837603  
1 1 1 -20 -5  4  o 32.282  1.0599 10.514  0.6810  9.6307  0.9105  11.635  1.0260  30.765  1.4798 33.799  1.5178 -3.034279      2.119769  
1 1 1 -20 -5  5  o 18.536  0.7565 3.4525  0.2794  3.6164  0.4174  3.3195  0.3760  18.927  1.1027 18.144  1.0361 0.7835712      1.513087  
1 1 1 -20 -5  6  o 16.576  0.7632 2.7647  0.2527  2.5806  0.3481  2.9697  0.3674  15.993  1.0883 17.159  1.0704 -1.166025      1.526481  
1 1 1 -20 -5  7  o 30.800  1.0236 9.6343  0.6303  9.5108  0.8994  9.7535  0.8837  30.599  1.4696 31.001  1.4252 -0.4023876     2.047198  
1 1 1 -20 -5  8  o 34.628  1.1116 12.092  0.7651  11.224  1.0155  13.232  1.1635  33.221  1.5285 36.036  1.6144 -2.814770      2.223172  
1 1 1 -20 -5  9  o 5.6771  1.9648 0.0000  0.0000  ?       ?       0.3023  0.2722  ?       ?      5.6771  1.9648 ?              ?         
1 1 1 -20 -5  10 o 28.050  1.3600 0.0000  0.0000  ?       ?       7.9780  0.7630  ?       ?      28.050  1.3600 ?              ?         
1 1 1 -20 -5  11 o 19.120  1.7385 3.2891  0.6131  5.4902  1.1787  2.4728  0.7178  22.841  2.5803 15.400  2.3306 7.441088       3.476983  
1 1 1 -20 -5  12 o 24.799  0.9782 6.1856  0.4813  6.6997  0.7384  5.8057  0.6348  25.672  1.4381 23.927  1.3265 1.745020       1.956442  
1 1 1 -20 -5  13 o 9.7676  1.2528 0.8988  0.2300  0.6590  0.2802  1.3941  0.4027  7.8649  1.8167 11.670  1.7255 -3.805505      2.505561  
1 1 1 -20 -5  14 f 38.244  1.2674 14.870  0.9645  13.571  1.2880  16.528  1.4552  36.373  1.7706 40.116  1.8138 -3.742226      2.534704  
1 1 1 -20 -5  15 o 6.3645  2.1859 0.0000  0.0000  ?       ?       0.3934  0.3363  ?       ?      6.3645  2.1859 ?              ?         
1 1 1 -20 -5  16 o 10.115  1.4321 1.1786  0.2780  1.5627  0.3664  0.6572  0.4268  12.369  1.4809 7.8618  2.4517 4.507397       2.864281  
1 1 1 -20 -5  17 o 4.0912  1.2995 -0.1785 0.2327  0.0279  0.2974  -0.5042 0.3736  4.4993  1.9063 3.6831  1.7666 0.8161697      2.599048  
1 1 1 -20 -5  18 o 4.7601  1.4252 0.0328  0.2380  0.1378  0.3088  -0.1208 0.3735  4.9962  2.0118 4.5240  2.0192 0.4722543      2.850347  
1 1 1 -20 -5  19 o 28.478  1.4397 0.0000  0.0000  ?       ?       8.3518  0.8200  ?       ?      28.478  1.4397 ?              ?         
1 1 1 -20 -5  20 o 20.464  0.9742 4.3001  0.3980  4.0262  0.5443  4.6148  0.5835  19.767  1.3769 21.161  1.3786 -1.394783      1.948428  
1 1 1 -20 -5  21 o 21.783  1.4106 0.0000  0.0000  ?       ?       4.9000  0.6145  ?       ?      21.783  1.4106 ?              ?         
1 1 1 -20 -5  22 o 27.094  1.4509 0.0000  0.0000  ?       ?       7.6693  0.7862  ?       ?      27.094  1.4509 ?              ?         
1 1 1 -20 -5  23 o 14.620  2.2071 2.3996  0.6211  4.1146  1.1029  1.6031  0.7516  18.224  3.0259 11.016  3.2140 7.208276       4.414261  
1 1 1 -20 -5  24 o 17.973  1.0082 3.3964  0.3614  3.1526  0.4896  3.6882  0.5357  17.274  1.4171 18.672  1.4345 -1.397484      2.016398  
1 1 1 -20 -5  25 o 9.0722  2.1842 0.0000  0.0000  ?       ?       0.9742  0.3921  ?       ?      9.0722  2.1842 ?              ?         
1 1 1 -20 -5  26 f 5.5428  2.3821 0.0000  0.0000  ?       ?       0.1459  0.4759  ?       ?      5.5428  2.3821 ?              ?         
1 1 1 -20 -5  27 o 9.3665  2.2434 1.0746  0.4153  1.0746  0.4153  ?       ?       9.3665  2.2434 ?       ?      ?              ?         
1 1 1 -20 -5  28 o 11.336  1.6347 2.1941  0.4310  2.9456  0.5002  0.0308  0.8487  16.405  1.5246 6.2672  2.8922 10.13778       3.269465  
1 1 1 -20 -5  29 o 5.3214  1.5799 0.1747  0.2875  0.0285  0.3924  0.3441  0.4225  4.7553  2.1008 5.8874  2.3604 -1.132064      3.159868  
1 1 1 -20 -5  30 o 14.286  2.5855 2.0066  0.4212  6.5148  1.7031  1.7129  0.4347  16.457  4.8498 12.114  1.7940 4.343206       5.170960  
1 1 1 -20 -4  1  o 20.577  0.8129 4.1430  0.3241  4.8189  0.5441  3.7715  0.4034  21.817  1.2470 19.336  1.0431 2.480503       1.625777  
1 1 1 -20 -4  2  o 45.815  1.7313 22.239  1.5374  20.734  2.4454  23.223  1.9769  44.237  2.7640 47.393  2.0857 -3.156246      3.462595  
1 1 1 -20 -4  3  o 30.661  1.3347 9.6099  0.8164  9.2296  1.1085  10.061  1.2070  30.017  1.8465 31.305  1.9277 -1.288706      2.669388  
1 1 1 -20 -4  4  o 23.598  0.8726 5.5321  0.4081  4.9290  0.5352  6.3698  0.6307  22.092  1.2114 25.105  1.2562 -3.012930      1.745106  
1 1 1 -20 -4  5  o 18.518  0.8039 3.4246  0.2961  3.1336  0.3947  3.7996  0.4480  17.629  1.1194 19.407  1.1542 -1.778179      1.607876  
1 1 1 -20 -4  6  o 33.400  1.0945 11.302  0.7301  10.729  1.0013  11.953  1.0668  32.501  1.5404 34.299  1.5552 -1.798595      2.188907  
1 1 1 -20 -4  7  o 32.537  1.0683 10.732  0.6947  10.273  0.9629  11.230  1.0033  31.811  1.5135 33.263  1.5081 -1.451775      2.136614  
1 1 1 -20 -4  8  o 13.636  0.9186 1.7537  0.2402  2.6859  0.3974  1.2170  0.3015  16.309  1.2183 10.964  1.3752 5.345588       1.837276  
1 1 1 -20 -4  9  o 17.264  1.2565 0.0000  0.0000  ?       ?       3.0114  0.4338  ?       ?      17.264  1.2565 ?              ?         
1 1 1 -20 -4  10 o 19.002  0.8692 3.6064  0.3283  3.1301  0.4402  4.2034  0.4928  17.601  1.2504 20.404  1.2077 -2.802643      1.738361  
1 1 1 -20 -4  11 o 19.816  0.9155 3.9605  0.3623  3.7803  0.4962  4.1662  0.5302  19.336  1.2830 20.295  1.3063 -0.9587879     1.830979  
1 1 1 -20 -4  12 o 15.998  2.0758 2.4430  0.6185  3.9105  1.1190  1.7975  0.7422  19.210  2.9125 12.786  2.9585 6.424095       4.151582  
1 1 1 -20 -4  13 o 7.5672  1.4949 0.5548  0.2514  0.2507  0.3329  0.9581  0.3834  5.6782  2.1445 9.4561  2.0833 -3.777907      2.989820  
1 1 1 -20 -4  14 o 23.826  0.9771 5.7350  0.4630  6.0278  0.6987  5.5057  0.6183  24.351  1.4346 23.300  1.3269 1.051170       1.954139  
1 1 1 -20 -4  15 o 17.230  1.3106 0.0000  0.0000  ?       ?       3.0094  0.4516  ?       ?      17.230  1.3106 ?              ?         
1 1 1 -20 -4  16 o 8.8122  1.9543 0.8330  0.3353  0.8330  0.3353  ?       ?       8.8122  1.9543 ?       ?      ?              ?         
1 1 1 -20 -4  17 o 5.4478  1.4053 0.0244  0.2686  0.5664  0.3452  -0.8076 0.4277  7.3015  2.1908 3.5942  1.7606 3.707320       2.810601  
1 1 1 -20 -4  18 o 24.001  1.0041 5.8849  0.4814  5.9066  0.6990  5.8653  0.6639  24.030  1.4544 23.971  1.3848 0.5922318E-01  2.008203  
1 1 1 -20 -4  19 o 8.8671  1.5312 0.8637  0.2662  0.8668  0.3464  0.8593  0.4159  8.9248  1.9919 8.8094  2.3260 0.1154079      3.062332  
1 1 1 -20 -4  20 o 15.365  1.0896 2.4702  0.3310  2.7339  0.4538  2.1704  0.4839  16.299  1.3920 14.431  1.6766 1.868228       2.179119  
1 1 1 -20 -4  21 o 28.163  1.1160 8.1787  0.6253  7.1648  0.8441  9.4121  0.9310  26.223  1.6095 30.102  1.5464 -3.878973      2.232003  
1 1 1 -20 -4  22 o 11.247  2.0646 0.0000  0.0000  ?       ?       1.3940  0.4471  ?       ?      11.247  2.0646 ?              ?         
1 1 1 -20 -4  23 o 7.8863  1.9588 0.7654  0.4244  -0.4499 1.0012  1.0317  0.4686  6.4722  3.0366 9.3003  2.4752 -2.828016      3.917606  
1 1 1 -20 -4  24 o 4.1808  1.9412 -0.2411 0.3899  -0.2411 0.3899  ?       ?       4.1808  1.9412 ?       ?      ?              ?         
1 1 1 -20 -4  25 o 14.847  1.5674 2.3532  0.4654  2.3532  0.4654  ?       ?       14.847  1.5674 ?       ?      ?              ?         
1 1 1 -20 -4  26 o 9.0646  3.8565 1.2392  1.2255  1.2392  1.2255  ?       ?       9.0646  3.8565 ?       ?      ?              ?         
1 1 1 -20 -4  27 o 8.8307  1.7913 0.9739  0.3298  0.8294  0.4297  1.1811  0.5146  8.1107  2.4463 9.5507  2.6173 -1.440082      3.582532  
1 1 1 -20 -4  28 o 12.845  1.8173 1.8609  0.4669  1.8609  0.4669  ?       ?       12.845  1.8173 ?       ?      ?              ?         
1 1 1 -20 -4  29 o 5.3932  1.5783 0.2014  0.2875  -0.0129 0.3944  0.4443  0.4199  4.6018  2.0640 6.1847  2.3882 -1.582856      3.156521  
1 1 1 -20 -4  30 o 10.391  2.2331 1.3940  0.4507  1.3940  0.4507  ?       ?       10.391  2.2331 ?       ?      ?              ?         
1 1 1 -20 -3  1  o 31.263  1.0470 9.9299  0.6542  9.7374  0.9364  10.114  0.9145  30.957  1.5124 31.570  1.4483 -0.6128674     2.094043  
1 1 1 -20 -3  2  o 24.026  1.2487 0.0000  0.0000  ?       ?       5.8323  0.6000  ?       ?      24.026  1.2487 ?              ?         
1 1 1 -20 -3  3  o 22.863  0.8808 5.2212  0.4002  4.5331  0.5366  6.0844  0.6009  21.179  1.2667 24.546  1.2241 -3.366243      1.761582  
1 1 1 -20 -3  4  o 31.329  1.3794 10.015  0.8612  9.5765  1.1602  10.553  1.2852  30.590  1.8963 32.068  2.0039 -1.478516      2.758890  
1 1 1 -20 -3  5  o 29.905  1.2324 8.9086  0.7080  8.4059  0.8755  9.8589  1.2037  28.781  1.5209 31.028  1.9397 -2.247179      2.464879  
1 1 1 -20 -3  6  o 28.950  1.0037 8.4859  0.5809  8.1914  0.8171  8.7870  0.8261  28.438  1.4366 29.462  1.4020 -1.024754      2.007368  
1 1 1 -20 -3  7  o 18.215  0.8728 3.2749  0.3141  2.8754  0.4077  3.8589  0.4928  16.881  1.2074 19.548  1.2605 -2.667242      1.745507  
1 1 1 -20 -3  8  o 28.640  1.3833 0.0000  0.0000  ?       ?       8.2994  0.7923  ?       ?      28.640  1.3833 ?              ?         
1 1 1 -20 -3  9  o 21.159  0.9008 4.5241  0.3810  4.3637  0.5384  4.6850  0.5393  20.780  1.2955 21.539  1.2520 -0.7588482     1.801643  
1 1 1 -20 -3  10 o 38.260  1.2471 14.934  0.9541  14.570  1.3508  15.297  1.3477  37.784  1.7876 38.737  1.7396 -0.9525146     2.494297  
1 1 1 -20 -3  11 o 26.778  0.9846 7.2615  0.5271  6.9830  0.7417  7.5456  0.7492  26.255  1.4125 27.302  1.3720 -1.046986      1.969147  
1 1 1 -20 -3  12 o 11.691  1.5728 2.0775  0.3940  2.9560  0.4603  -0.3285 0.7618  17.091  1.3466 6.2918  2.8429 10.79912       3.145692  
1 1 1 -20 -3  13 o 13.973  2.2250 1.8043  0.6292  3.5660  1.0932  0.9318  0.7694  18.345  2.9796 9.6010  3.3052 8.743727       4.449969  
1 1 1 -20 -3  14 o 19.339  1.3081 3.7867  0.5060  3.7867  0.5060  ?       ?       19.339  1.3081 ?       ?      ?              ?         
1 1 1 -20 -3  15 o 14.976  1.3844 2.2771  0.4146  2.2771  0.4146  ?       ?       14.976  1.3844 ?       ?      ?              ?         
1 1 1 -20 -3  16 o 15.079  1.3938 2.3090  0.4204  2.3090  0.4204  ?       ?       15.079  1.3938 ?       ?      ?              ?         
1 1 1 -20 -3  17 o 34.161  1.1766 11.961  0.8033  12.088  1.1594  11.845  1.1141  34.322  1.6891 34.000  1.6384 0.3217239      2.353177  
1 1 1 -20 -3  18 o 8.5389  1.3885 0.2990  0.2885  -0.2655 0.3383  1.8056  0.5526  3.9229  1.8163 13.155  2.1005 -9.231967      2.776900  
1 1 1 -20 -3  19 o 6.6194  2.1836 0.4488  0.3355  0.4488  0.3355  ?       ?       6.6194  2.1836 ?       ?      ?              ?         
1 1 1 -20 -3  20 f 15.644  1.1136 2.5550  0.3446  2.8518  0.4751  2.2256  0.5005  16.658  1.4261 14.630  1.7107 2.028109       2.227164  
1 1 1 -20 -3  21 o 22.353  1.4988 0.0000  0.0000  ?       ?       5.1747  0.6700  ?       ?      22.353  1.4988 ?              ?         
1 1 1 -20 -3  22 o 18.647  1.4611 0.0000  0.0000  ?       ?       3.5987  0.5449  ?       ?      18.647  1.4611 ?              ?         
1 1 1 -20 -3  23 o 16.551  1.0742 2.8132  0.3516  2.4083  0.4594  3.3861  0.5465  15.145  1.5166 17.956  1.5217 -2.810363      2.148429  
1 1 1 -20 -3  24 f 18.684  2.1791 4.5044  0.7573  3.5829  1.1529  5.2038  1.0044  16.088  3.6638 21.279  2.3602 -5.190588      4.358229  
1 1 1 -20 -3  25 o 7.4278  1.6827 0.6146  0.3145  0.9858  0.4340  0.2044  0.4562  9.0999  2.3639 5.7557  2.3956 3.344227       3.365488  
1 1 1 -20 -3  26 o 8.0600  1.7193 0.8064  0.3180  1.0763  0.4349  0.4959  0.4664  9.4129  2.3214 6.7072  2.5368 2.705743       3.438603  
1 1 1 -20 -3  27 o 8.3333  1.8649 0.8887  0.3441  0.8770  0.4420  0.9068  0.5484  8.3537  2.4732 8.3129  2.7918 0.4080486E-01  3.729716  
1 1 1 -20 -3  28 o 6.2320  1.7404 0.2390  0.3330  -0.0985 0.4182  0.8245  0.5507  4.5832  2.0839 7.8809  2.7882 -3.297676      3.480849  
1 1 1 -20 -3  29 o 4.0794  1.3728 -0.3294 0.3047  -0.3272 0.4167  -0.3319 0.4465  4.0065  1.9070 4.1523  1.9753 -0.1458068     2.745599  
1 1 1 -20 -3  31 o 10.452  2.1528 2.2093  0.7583  -0.9714 1.4708  3.3611  0.8850  6.0343  3.0089 14.870  3.0799 -8.835253      4.305681  
1 1 1 -20 -2  2  o 27.505  0.9666 7.6356  0.5309  7.0727  0.7312  8.2632  0.7721  26.432  1.3831 28.579  1.3508 -2.146210      1.933292  
1 1 1 -20 -2  3  o 18.816  0.8303 3.5079  0.3095  4.0487  0.4796  3.1219  0.4051  20.035  1.1968 17.598  1.1511 2.436394       1.660514  
1 1 1 -20 -2  4  o 20.005  0.8374 4.0311  0.3349  3.9125  0.4674  4.1562  0.4802  19.702  1.1861 20.307  1.1824 -0.6048927     1.674800  
1 1 1 -20 -2  5  o 53.581  2.3764 29.994  2.5173  27.713  3.2764  33.280  3.9331  51.276  3.1948 55.886  3.5189 -4.609932      4.752820  
1 1 1 -20 -2  6  o 18.200  0.9749 3.1908  0.3366  2.8932  0.4075  3.8298  0.5972  16.947  1.2023 19.453  1.5350 -2.505991      1.949756  
1 1 1 -20 -2  9  o 65.132  2.0274 43.804  2.6206  40.806  3.4571  47.854  4.0181  62.638  2.7596 67.626  2.9708 -4.987827      4.054766  
1 1 1 -20 -2  10 o 43.573  1.3957 18.767  1.1904  16.504  1.5063  22.530  1.9429  40.236  1.8719 46.911  2.0708 -6.674599      2.791452  
1 1 1 -20 -2  11 o 10.402  2.0678 0.0000  0.0000  ?       ?       1.1458  0.4149  ?       ?      10.402  2.0678 ?              ?         
1 1 1 -20 -2  12 o 25.282  1.3499 6.7132  0.6313  7.0355  0.7712  6.0590  1.0988  26.345  1.4638 24.220  2.2685 2.124763       2.699710  
1 1 1 -20 -2  13 o 10.116  1.4035 1.0656  0.2696  0.9885  0.3471  1.1829  0.4281  9.6809  1.8590 10.552  2.1033 -0.8707228     2.807054  
1 1 1 -20 -2  14 o 18.913  1.9242 3.7556  0.7029  3.7435  1.1497  3.7628  0.8883  18.770  3.0625 19.056  2.3307 -0.2859135     3.848493  
1 1 1 -20 -2  15 o 32.819  1.1359 10.972  0.7454  10.998  1.0682  10.948  1.0406  32.849  1.6259 32.789  1.5868 0.6027222E-01  2.271886  
1 1 1 -20 -2  16 o 11.187  1.7775 1.2832  0.3977  1.2832  0.3977  ?       ?       11.187  1.7775 ?       ?      ?              ?         
1 1 1 -20 -2  17 o 19.458  1.0528 3.8259  0.4079  4.3568  0.6047  3.3825  0.5526  20.694  1.4609 18.222  1.5162 2.472019       2.105510  
1 1 1 -20 -2  18 o 27.308  1.3527 7.6498  0.7355  8.5842  1.1021  6.8996  0.9875  28.797  1.9135 25.818  1.9124 2.979279       2.705339  
1 1 1 -20 -2  19 o 5.5280  2.3429 0.0000  0.0000  ?       ?       0.0580  0.4493  ?       ?      5.5280  2.3429 ?              ?         
1 1 1 -20 -2  20 o 11.371  1.3497 1.1146  0.3103  0.1367  0.3788  3.1061  0.5406  5.3806  2.2051 17.362  1.5570 -11.98107      2.699340  
1 1 1 -20 -2  21 o 20.674  1.0812 4.2763  0.4394  5.3893  0.7010  3.5558  0.5640  22.812  1.5365 18.536  1.5214 4.276367       2.162334  
1 1 1 -20 -2  22 o 27.150  1.4881 0.0000  0.0000  ?       ?       7.6356  0.8080  ?       ?      27.150  1.4881 ?              ?         
1 1 1 -20 -2  24 o 7.8700  2.4152 -0.2857 0.6512  1.8064  1.2981  -0.9891 0.7527  10.819  4.1947 4.9214  2.3953 5.897110       4.830375  
1 1 1 -20 -2  25 f 7.2009  1.7307 0.5268  0.3216  0.1745  0.4315  0.9670  0.4823  5.5341  2.3181 8.8676  2.5704 -3.333477      3.461359  
1 1 1 -20 -2  26 o 6.5017  1.4388 0.0985  0.3219  1.1013  0.4380  -1.0785 0.4745  9.5655  2.3118 3.4378  1.7135 6.127716       2.877588  
1 1 1 -20 -2  27 o 8.0290  1.6951 0.7125  0.3282  0.2400  0.4359  1.3311  0.4988  5.6832  2.3520 10.375  2.4417 -4.691674      3.390230  
1 1 1 -20 -2  28 f 10.247  2.8226 0.0000  0.0000  ?       ?       1.4199  0.5966  ?       ?      10.247  2.8226 ?              ?         
1 1 1 -20 -2  29 f 7.9845  2.6019 0.0000  0.0000  ?       ?       0.8730  0.4763  ?       ?      7.9845  2.6019 ?              ?         
1 1 1 -20 -2  31 o 11.681  2.4390 3.0000  0.7691  1.6725  1.5329  3.4466  0.8891  8.1819  3.8181 15.179  3.0359 -6.997337      4.877963  
1 1 1 -20 -1  1  o 35.007  1.7309 12.708  1.2108  12.086  1.7080  13.336  1.7168  34.118  2.5031 35.897  2.3913 -1.779453      3.461766  
1 1 1 -20 -1  2  o 19.755  0.8531 3.9170  0.3362  3.5588  0.4603  4.3265  0.4922  18.788  1.2249 20.721  1.1878 -1.932634      1.706257  
1 1 1 -20 -1  3  o 35.878  1.1541 12.974  0.8254  12.214  1.1134  13.900  1.2300  34.727  1.6031 37.029  1.6608 -2.302319      2.308269  
1 1 1 -20 -1  4  o 40.115  1.2750 16.163  1.0157  14.870  1.3428  17.892  1.5530  38.277  1.7540 41.953  1.8509 -3.675339      2.549961  
1 1 1 -20 -1  5  o 45.492  1.4341 20.935  1.2985  19.429  1.7351  22.852  1.9577  43.666  1.9868 47.319  2.0686 -3.653561      2.868169  
1 1 1 -20 -1  6  o 20.479  1.0975 4.2483  0.4485  4.3486  0.6185  4.1372  0.6513  20.743  1.4908 20.215  1.6110 0.5282955      2.194968  
1 1 1 -20 -1  7  o 3.4030  1.1703 -0.6688 0.2602  -0.3460 0.3117  -1.4103 0.4725  3.5583  1.6755 3.2478  1.6342 0.3105066      2.340518  
1 1 1 -20 -1  8  o 35.518  1.1720 12.653  0.8274  11.663  1.0984  13.953  1.2582  33.939  1.6182 37.098  1.6957 -3.159260      2.343946  
1 1 1 -20 -1  9  o 12.498  1.7633 1.5853  0.4407  1.5853  0.4407  ?       ?       12.498  1.7633 ?       ?      ?              ?         
1 1 1 -20 -1  10 o 38.103  1.2457 14.659  0.9465  13.696  1.2806  15.818  1.4053  36.737  1.7429 39.468  1.7802 -2.731594      2.491375  
1 1 1 -20 -1  11 o 45.102  1.4312 20.770  1.2908  20.730  1.8389  20.808  1.8124  45.052  2.0409 45.153  2.0069 -0.1007080     2.862333  
1 1 1 -20 -1  12 o 9.7975  1.6109 1.1630  0.3219  1.5123  0.3911  0.4302  0.5666  12.209  1.6018 7.3863  2.7954 4.822500       3.221792  
1 1 1 -20 -1  14 o 37.514  1.9103 14.759  1.4291  14.587  2.0936  14.909  1.9556  37.238  2.8111 37.790  2.5875 -0.5524368     3.820673  
1 1 1 -20 -1  15 o 45.423  2.1884 21.738  1.9773  19.807  2.6350  24.228  2.9916  43.175  3.0515 47.671  3.1377 -4.495884      4.376839  
1 1 1 -20 -1  16 f 19.760  1.0090 3.9685  0.3975  4.0130  0.5428  3.9171  0.5837  19.892  1.3643 19.627  1.4870 0.2648239      2.018036  
1 1 1 -20 -1  17 o 25.387  1.0449 6.5247  0.5292  6.0716  0.7190  7.0604  0.7818  24.431  1.4714 26.342  1.4839 -1.910730      2.089712  
1 1 1 -20 -1  19 o 6.3246  1.7541 0.0155  0.3378  -0.3303 0.4136  0.7088  0.5856  4.3084  1.9999 8.3408  2.8823 -4.032436      3.508212  
1 1 1 -20 -1  20 o 18.882  1.0894 3.6431  0.4101  3.3960  0.5532  3.9443  0.6109  18.182  1.5214 19.582  1.5598 -1.399416      2.178873  
1 1 1 -20 -1  21 o 20.639  1.0868 4.3165  0.4423  5.4751  0.6750  3.4443  0.5856  23.050  1.4641 18.227  1.6065 4.823011       2.173583  
1 1 1 -20 -1  22 o 6.3396  2.5493 0.0000  0.0000  ?       ?       0.2765  0.4950  ?       ?      6.3396  2.5493 ?              ?         
1 1 1 -20 -1  23 o 12.992  2.0323 0.0000  0.0000  ?       ?       1.8100  0.5281  ?       ?      12.992  2.0323 ?              ?         
1 1 1 -20 -1  24 o 13.536  1.9724 0.0000  0.0000  ?       ?       2.0112  0.5339  ?       ?      13.536  1.9724 ?              ?         
1 1 1 -20 -1  25 o 6.1441  1.6334 0.1331  0.3542  0.8154  0.4669  -0.7911 0.5434  8.1498  2.5690 4.1383  2.0180 4.011444       3.266835  
1 1 1 -20 -1  26 o 8.6801  1.4436 0.7999  0.3545  1.7874  0.4802  -0.3838 0.5257  12.715  1.8883 4.6453  2.1841 8.069549       2.887161  
1 1 1 -20 -1  27 o 13.436  1.3597 2.0154  0.3634  1.9008  0.4847  2.1626  0.5492  13.052  1.8566 13.819  1.9871 -0.7661037     2.719422  
1 1 1 -20 -1  28 o 6.7983  1.9304 0.5020  0.3872  0.4743  0.4781  0.5547  0.6600  6.5365  2.5433 7.0600  2.9047 -0.5234694     3.860783  
1 1 1 -20 -1  29 o 9.6580  2.4927 1.2246  0.4846  1.2246  0.4846  ?       ?       9.6580  2.4927 ?       ?      ?              ?         
1 1 1 -20 -1  30 o 9.3632  1.7768 1.1795  0.3697  1.7308  0.5287  0.6523  0.5170  11.680  2.3459 7.0466  2.6693 4.633110       3.553612  
1 1 1 -20 -1  31 o 6.7191  2.0232 0.5961  0.4646  -1.0819 1.6063  0.7493  0.4854  6.1801  3.0901 7.2581  2.6125 -1.077991      4.046425  
1 1 1 -20 0   1  o 30.478  1.6211 9.3260  0.9633  10.472  1.5805  8.6487  1.2150  31.867  2.4798 29.088  2.0885 2.778469       3.242135  
1 1 1 -20 0   2  o 25.280  1.4507 7.1286  0.6415  5.1376  1.1408  8.0491  0.7757  22.317  2.5559 28.243  1.3733 -5.925541      2.901445  
1 1 1 -20 0   3  o 5.9773  1.3133 0.1814  0.2353  0.7350  0.3258  -0.4225 0.3403  8.3312  1.9817 3.6233  1.7240 4.707900       2.626658  
1 1 1 -20 0   4  o 31.857  1.0760 10.250  0.6846  10.427  0.9976  10.093  0.9413  32.109  1.5535 31.606  1.4891 0.5031128      2.151960  
1 1 1 -20 0   5  f 24.589  0.9504 6.0232  0.4645  5.4248  0.6168  6.8071  0.7059  23.197  1.3295 25.980  1.3586 -2.783245      1.900849  
1 1 1 -20 0   6  o 10.311  2.1255 0.0000  0.0000  ?       ?       1.1234  0.4234  ?       ?      10.311  2.1255 ?              ?         
1 1 1 -20 0   7  o 32.241  1.4614 10.577  0.9415  11.061  1.3675  10.141  1.2981  32.938  2.0759 31.544  2.0576 1.393826       2.922871  
1 1 1 -20 0   8  o 44.115  1.4032 19.580  1.2289  17.977  1.6218  21.741  1.8830  42.041  1.9288 46.188  2.0384 -4.146782      2.806345  
1 1 1 -20 0   9  o 57.251  2.2449 34.833  2.4439  32.522  4.0606  36.146  3.0603  55.302  3.6712 59.199  2.5847 -3.896950      4.489848  
1 1 1 -20 0   10 o 31.112  1.1081 9.5837  0.6815  8.4290  0.8856  11.260  1.0670  28.871  1.5338 33.352  1.5996 -4.481585      2.216154  
1 1 1 -20 0   12 o 18.772  1.2547 2.7311  0.3996  2.0848  0.4440  5.4845  0.9165  14.353  1.5469 23.192  1.9759 -8.839842      2.509377  
1 1 1 -20 0   13 o 32.194  1.1463 10.459  0.7357  9.7823  0.9925  11.285  1.0959  31.051  1.5982 33.337  1.6437 -2.285675      2.292609  
1 1 1 -20 0   14 o 27.003  1.0875 7.3865  0.5857  7.6043  0.8657  7.2026  0.7954  27.357  1.5822 26.648  1.4924 0.7091885      2.175050  
1 1 1 -20 0   15 o 49.608  2.3799 25.859  2.3295  22.945  3.0085  30.222  3.6814  46.315  3.2479 52.901  3.4795 -6.585827      4.759760  
1 1 1 -20 0   16 o 6.6371  2.4193 0.3844  0.4174  0.3844  0.4174  ?       ?       6.6371  2.4193 ?       ?      ?              ?         
1 1 1 -20 0   17 o 29.188  1.6012 0.0000  0.0000  ?       ?       8.6946  0.9347  ?       ?      29.188  1.6012 ?              ?         
1 1 1 -20 0   18 o 13.925  1.3014 2.0141  0.3582  2.1979  0.4869  1.7974  0.5287  14.660  1.6607 13.190  2.0041 1.469714       2.602793  
1 1 1 -20 0   19 o 15.419  1.5946 2.6273  0.4558  3.1142  0.6050  1.9879  0.6933  17.393  1.7392 13.445  2.6732 3.948779       3.189124  
1 1 1 -20 0   20 o 17.083  1.6425 0.0000  0.0000  ?       ?       3.0057  0.5612  ?       ?      17.083  1.6425 ?              ?         
1 1 1 -20 0   21 o 18.498  1.6426 0.0000  0.0000  ?       ?       3.5467  0.6077  ?       ?      18.498  1.6426 ?              ?         
1 1 1 -20 0   22 o 3.8178  1.8808 0.0000  0.0000  ?       ?       -1.0340 0.5164  ?       ?      3.8178  1.8808 ?              ?         
1 1 1 -20 0   23 o 17.722  1.2352 3.1955  0.4231  4.5797  0.6586  2.2231  0.5520  20.969  1.5705 14.474  1.9071 6.495818       2.470496  
1 1 1 -20 0   24 o 5.7893  2.4078 0.1967  0.4604  0.1967  0.4604  ?       ?       5.7893  2.4078 ?       ?      ?              ?         
1 1 1 -20 0   25 o 7.1080  2.3457 -0.4786 0.7186  1.0569  1.3602  -1.0730 0.8463  9.0829  3.9661 5.1331  2.5058 3.949835       4.691425  
1 1 1 -20 0   26 o 6.3452  1.7907 0.3640  0.3416  0.3841  0.4546  0.3379  0.5178  6.3367  2.4771 6.3536  2.5865 -0.1692200E-01 3.581348  
1 1 1 -20 0   27 o 15.605  1.8671 0.0000  0.0000  ?       ?       2.7196  0.5827  ?       ?      15.605  1.8671 ?              ?         
1 1 1 -20 0   28 o 9.2208  2.0451 1.1693  0.4148  1.1747  0.5215  1.1602  0.6843  9.4586  2.6511 8.9830  3.1148 0.4756203      4.090271  
1 1 1 -20 0   29 o 23.469  1.6233 0.0000  0.0000  ?       ?       6.1264  0.7619  ?       ?      23.469  1.6233 ?              ?         
1 1 1 -20 0   30 o 16.585  1.3209 3.1402  0.4351  3.6838  0.6512  2.7017  0.5849  17.929  1.8160 15.241  1.9186 2.687226       2.641775  
1 1 1 -20 0   31 o 6.3769  1.7643 0.4695  0.3427  0.1758  0.4713  0.7987  0.4992  5.3133  2.3273 7.4405  2.6522 -2.127269      3.528526  
1 1 1 -20 1   1  o 23.224  0.9414 5.4453  0.4365  5.3203  0.6318  5.5595  0.6038  22.962  1.3758 23.486  1.2855 -0.5238304     1.882848  
1 1 1 -20 1   2  o 35.118  1.7641 12.657  1.2361  11.497  1.7031  13.949  1.7967  33.399  2.5496 36.836  2.4388 -3.437084      3.528203  
1 1 1 -20 1   3  o 7.8488  2.0942 0.6502  0.3349  0.6502  0.3349  ?       ?       7.8488  2.0942 ?       ?      ?              ?         
1 1 1 -20 1   4  o 26.059  1.3676 0.0000  0.0000  ?       ?       6.8449  0.7127  ?       ?      26.059  1.3676 ?              ?         
1 1 1 -20 1   5  o 38.979  1.2561 15.372  0.9785  14.819  1.3534  15.977  1.4166  38.248  1.7692 39.710  1.7836 -1.462151      2.512255  
1 1 1 -20 1   6  o 20.484  1.0049 4.2048  0.4104  4.6082  0.6090  3.8692  0.5555  21.378  1.4245 19.590  1.4179 1.788210       2.009845  
1 1 1 -20 1   7  o 57.151  2.5278 34.123  2.8714  32.199  3.8153  36.636  4.3607  55.410  3.4428 58.891  3.7023 -3.481152      5.055680  
1 1 1 -20 1   8  o 46.906  1.8249 22.251  1.5911  21.639  1.9134  23.623  2.8649  46.104  2.0751 47.709  3.0025 -1.605541      3.649760  
1 1 1 -20 1   9  o 45.436  1.4352 21.013  1.3037  21.109  1.8721  20.922  1.8166  45.527  2.0560 45.345  2.0031 0.1817970      2.870445  
1 1 1 -20 1   10 f 3.5839  1.7538 -0.8069 0.4215  -0.8069 0.4215  ?       ?       3.5839  1.7538 ?       ?      ?              ?         
1 1 1 -20 1   11 o 38.615  1.2894 15.051  0.9925  13.936  1.3389  16.411  1.4786  37.043  1.8072 40.187  1.8397 -3.143955      2.578868  
1 1 1 -20 1   12 o 45.502  1.4617 21.006  1.3234  22.332  1.9956  19.965  1.7682  46.745  2.1345 44.258  1.9976 2.486652       2.923456  
1 1 1 -20 1   14 o 28.523  1.1121 8.2369  0.6334  7.6497  0.8730  8.8897  0.9205  27.448  1.5903 29.599  1.5549 -2.150957      2.224126  
1 1 1 -20 1   15 o 11.249  2.7422 1.2078  0.6855  1.6902  1.3151  1.0278  0.8033  12.510  4.3198 9.9877  3.3790 2.522598       5.484380  
1 1 1 -20 1   16 o 30.204  1.1685 9.2916  0.7057  9.0809  0.9980  9.5024  0.9980  29.855  1.6715 30.552  1.6333 -0.6977177     2.336950  
1 1 1 -20 1   17 o 37.274  1.7864 0.0000  0.0000  ?       ?       14.241  1.3317  ?       ?      37.274  1.7864 ?              ?         
1 1 1 -20 1   18 o 33.194  1.2229 11.255  0.8105  10.398  1.1198  12.199  1.1745  31.856  1.7577 34.531  1.7007 -2.675554      2.445757  
1 1 1 -20 1   19 o 18.337  1.4574 2.6894  0.4682  1.7999  0.5317  5.7629  0.9883  13.161  2.0198 23.513  2.1016 -10.35207      2.914866  
1 1 1 -20 1   20 o 16.367  1.8030 0.0000  0.0000  ?       ?       2.7713  0.5902  ?       ?      16.367  1.8030 ?              ?         
1 1 1 -20 1   21 o 10.636  2.5874 0.0000  0.0000  ?       ?       1.2750  0.5459  ?       ?      10.636  2.5874 ?              ?         
1 1 1 -20 1   22 o 18.836  1.6892 0.0000  0.0000  ?       ?       3.7084  0.6364  ?       ?      18.836  1.6892 ?              ?         
1 1 1 -20 1   23 o 6.3724  2.6381 0.0000  0.0000  ?       ?       0.2226  0.5487  ?       ?      6.3724  2.6381 ?              ?         
1 1 1 -20 1   24 o 27.055  1.1806 7.7416  0.6353  8.4184  0.9618  7.2176  0.8463  28.050  1.7144 26.061  1.6237 1.989489       2.361255  
1 1 1 -20 1   25 o 5.7758  2.0102 -1.2847 0.7688  -2.6527 1.5264  -0.8197 0.8899  5.9920  2.9960 5.5595  2.6811 0.4325013      4.020490  
1 1 1 -20 1   26 f 16.907  1.7694 3.1116  0.5983  3.1116  0.5983  ?       ?       16.907  1.7694 ?       ?      ?              ?         
1 1 1 -20 1   27 o 4.6176  2.2059 0.0000  0.0000  ?       ?       -0.5000 0.5678  ?       ?      4.6176  2.2059 ?              ?         
1 1 1 -20 1   28 f 19.819  1.5783 4.5336  0.6049  6.2760  0.9262  3.2376  0.7988  23.391  1.9798 16.246  2.4585 7.145521       3.156506  
1 1 1 -20 1   29 o 14.295  2.0808 0.0000  0.0000  ?       ?       2.4206  0.5949  ?       ?      14.295  2.0808 ?              ?         
1 1 1 -20 1   30 o 3.8058  1.3317 -1.0065 0.3764  -1.5274 0.5354  -0.4977 0.5292  3.2931  1.6648 4.3186  2.0789 -1.025513      2.663389  
1 1 1 -20 1   31 o 3.8983  1.9095 -0.6658 0.5029  -0.6658 0.5029  ?       ?       3.8983  1.9095 ?       ?      ?              ?         
1 1 1 -20 2   1  o 26.114  0.9657 6.8233  0.5022  6.2736  0.6736  7.5114  0.7537  24.942  1.3503 27.287  1.3810 -2.344652      1.931450  
1 1 1 -20 2   2  o 7.1890  1.5670 0.5202  0.3223  0.9231  0.3635  -0.9585 0.6964  9.3515  2.0018 5.0265  2.4112 4.324969       3.133908  
1 1 1 -20 2   3  o 15.045  2.3876 2.4327  0.6685  2.3332  1.2061  2.4768  0.8031  14.561  4.0145 15.528  2.5859 -0.9668503     4.775214  
1 1 1 -20 2   4  o 40.653  1.3091 16.708  1.0629  15.966  1.4577  17.550  1.5533  39.696  1.8360 41.610  1.8665 -1.913509      2.618167  
1 1 1 -20 2   5  o 39.471  1.2837 15.669  1.0074  16.742  1.5268  14.841  1.3407  40.643  1.8783 38.299  1.7503 2.344353       2.567449  
1 1 1 -20 2   6  o 43.481  1.3876 19.173  1.2059  19.453  1.7428  18.916  1.6703  43.777  1.9906 43.186  1.9338 0.5909729      2.775290  
1 1 1 -20 2   7  o 54.054  1.6960 29.863  1.8334  29.317  2.5860  30.414  2.5997  53.550  2.4146 54.558  2.3825 -1.007973      3.392075  
1 1 1 -20 2   8  o 69.404  3.1229 51.832  4.3337  51.247  6.0509  52.449  6.2098  69.039  4.3822 69.768  4.4504 -0.7286453     6.245752  
1 1 1 -20 2   9  o 19.181  1.5681 0.0000  0.0000  ?       ?       3.7157  0.6015  ?       ?      19.181  1.5681 ?              ?         
1 1 1 -20 2   10 o 15.489  1.6667 2.4278  0.5163  2.4278  0.5163  ?       ?       15.489  1.6667 ?       ?      ?              ?         
1 1 1 -20 2   11 o 44.256  1.4317 19.915  1.2646  20.576  1.8605  19.349  1.7240  44.917  2.0711 43.595  1.9773 1.322392       2.863414  
1 1 1 -20 2   12 f 21.562  1.1226 4.6214  0.4796  5.3862  0.7412  4.0705  0.6291  23.066  1.6066 20.058  1.5682 3.008326       2.245130  
1 1 1 -20 2   13 o 38.739  1.3117 15.139  1.0076  16.172  1.5476  14.379  1.3276  39.846  1.9420 37.632  1.7639 2.214039       2.623492  
1 1 1 -20 2   14 o 35.268  1.2284 12.603  0.8648  11.692  1.1821  13.653  1.2684  33.899  1.7435 36.637  1.7310 -2.737408      2.456883  
1 1 1 -20 2   15 o 14.753  2.5506 2.6205  0.7298  1.7031  1.3828  2.9746  0.8592  12.609  4.4224 16.897  2.5426 -4.287718      5.101226  
1 1 1 -20 2   16 o 29.199  1.1521 8.5838  0.6674  9.3927  1.0255  7.9894  0.8790  30.361  1.6888 28.037  1.5676 2.323469       2.304213  
1 1 1 -20 2   17 o 40.590  1.9002 0.0000  0.0000  ?       ?       16.928  1.5425  ?       ?      40.590  1.9002 ?              ?         
1 1 1 -20 2   18 o 52.150  1.6824 28.399  1.7542  27.675  2.4463  29.166  2.5169  51.468  2.3765 52.831  2.3821 -1.362755      3.364821  
1 1 1 -20 2   19 o 15.974  1.5545 2.6117  0.4677  2.5035  0.5679  2.8399  0.8245  15.580  1.8226 16.368  2.5187 -0.7886353     3.108971  
1 1 1 -20 2   20 o 9.9692  1.8071 1.0167  0.3741  0.5874  0.4826  1.6630  0.5921  7.6237  2.6184 12.315  2.4913 -4.691027      3.614245  
1 1 1 -20 2   21 o 33.069  1.2236 11.327  0.8066  11.769  1.1988  10.961  1.0902  33.619  1.7830 32.519  1.6762 1.100388       2.447158  
1 1 1 -20 2   23 o 22.262  1.6316 0.0000  0.0000  ?       ?       5.1735  0.7264  ?       ?      22.262  1.6316 ?              ?         
1 1 1 -20 2   24 o 10.625  2.4792 1.3334  0.5177  1.3334  0.5177  ?       ?       10.625  2.4792 ?       ?      ?              ?         
1 1 1 -20 2   25 o 14.625  3.1596 0.0000  0.0000  ?       ?       2.8116  0.8980  ?       ?      14.625  3.1596 ?              ?         
1 1 1 -20 2   26 o 15.003  1.4250 2.5188  0.4256  2.7093  0.5934  2.3171  0.6106  15.681  1.8921 14.325  2.1313 1.356093       2.850005  
1 1 1 -20 2   27 o 6.5856  3.0343 0.0000  0.0000  ?       ?       -0.0259 0.9294  ?       ?      6.5856  3.0343 ?              ?         
1 1 1 -20 2   28 f 9.8783  1.9648 1.4150  0.4557  1.8798  0.5825  0.6817  0.7316  12.275  2.4594 7.4811  3.0648 4.794406       3.929565  
1 1 1 -20 2   29 o 4.3220  1.4689 -0.6903 0.3758  -1.2088 0.5055  -0.0497 0.5619  3.4056  1.7073 5.2383  2.3908 -1.832725      2.937870  
1 1 1 -20 2   31 o 3.4180  1.1834 -0.5235 0.2651  -0.2417 0.2971  -1.6214 0.5864  3.4323  1.6226 3.4037  1.7229 0.2855420E-01  2.366703  
1 1 1 -20 3   1  o 25.030  0.9883 6.2791  0.4925  6.7108  0.7404  5.9365  0.6597  25.792  1.4354 24.269  1.3590 1.522493       1.976675  
1 1 1 -20 3   2  o 9.8650  1.9732 1.0219  0.3756  1.0219  0.3756  ?       ?       9.8650  1.9732 ?       ?      ?              ?         
1 1 1 -20 3   3  o 35.965  1.8245 12.627  1.2585  15.531  2.1832  11.182  1.5402  38.829  2.8113 33.100  2.3265 5.728748       3.649080  
1 1 1 -20 3   5  o 37.010  1.2532 13.834  0.9269  13.132  1.2857  14.593  1.3374  36.031  1.7841 37.988  1.7603 -1.957047      2.506320  
1 1 1 -20 3   6  o 47.927  1.5100 23.326  1.4467  22.636  2.0077  24.071  2.0864  47.193  2.1271 48.660  2.1439 -1.467201      3.020049  
1 1 1 -20 3   7  o 38.229  1.2811 14.723  0.9773  13.694  1.3309  15.928  1.4397  36.786  1.8090 39.672  1.8146 -2.885532      2.562230  
1 1 1 -20 3   8  o 19.348  1.3737 3.8582  0.5206  4.1880  0.6900  3.4224  0.7932  20.356  1.6948 18.340  2.1624 2.015619       2.747373  
1 1 1 -20 3   9  o 54.638  1.7209 30.518  1.8798  29.510  2.6192  31.589  2.6995  53.706  2.4384 55.570  2.4289 -1.864670      3.441757  
1 1 1 -20 3   10 o 14.244  1.9166 0.0000  0.0000  ?       ?       2.0596  0.5460  ?       ?      14.244  1.9166 ?              ?         
1 1 1 -20 3   11 o 44.723  1.7990 20.753  1.5602  21.350  1.9962  19.815  2.5010  45.723  2.1829 43.723  2.8601 1.999855       3.597960  
1 1 1 -20 3   12 o 53.594  1.6901 29.499  1.8114  29.019  2.5435  29.993  2.5803  53.150  2.3927 54.038  2.3875 -0.8878403     3.380146  
1 1 1 -20 3   13 o 58.288  1.8364 34.908  2.1340  32.919  2.8807  37.328  3.1768  56.490  2.5497 60.086  2.6435 -3.596012      3.672756  
1 1 1 -20 3   14 o 31.646  1.6226 0.0000  0.0000  ?       ?       10.160  1.0270  ?       ?      31.646  1.6226 ?              ?         
1 1 1 -20 3   15 o 43.577  2.1851 20.178  1.8940  19.895  2.8141  20.412  2.5607  43.156  3.2604 43.999  2.9100 -0.8432465     4.370143  
1 1 1 -20 3   16 o 15.283  2.0024 0.0000  0.0000  ?       ?       2.3979  0.6121  ?       ?      15.283  2.0024 ?              ?         
1 1 1 -20 3   17 o 40.080  1.3683 16.318  1.0896  14.808  1.4434  18.319  1.6612  37.969  1.9008 42.191  1.9687 -4.221405      2.736553  
1 1 1 -20 3   18 o 28.470  1.1975 7.7162  0.6570  10.754  1.1258  6.1478  0.8090  32.408  1.7370 24.532  1.6488 7.875711       2.394956  
1 1 1 -20 3   19 o 16.012  1.6062 2.5783  0.4798  2.3953  0.5742  3.0020  0.8737  15.224  1.8858 16.800  2.6005 -1.575551      3.212309  
1 1 1 -20 3   20 o 31.138  1.2495 10.009  0.7766  10.039  1.1353  9.9831  1.0646  31.151  1.8223 31.126  1.7102 0.2515984E-01  2.499097  
1 1 1 -20 3   21 o 33.288  1.2399 11.514  0.8250  11.065  1.1488  11.992  1.1857  32.613  1.7613 33.963  1.7455 -1.350021      2.479724  
1 1 1 -20 3   22 o 24.470  1.6683 0.0000  0.0000  ?       ?       6.2513  0.8165  ?       ?      24.470  1.6683 ?              ?         
1 1 1 -20 3   23 o 18.866  1.2542 3.5125  0.4552  2.4786  0.5742  5.2626  0.7470  15.303  1.8761 22.430  1.6652 -7.127060      2.508491  
1 1 1 -20 3   25 o 25.424  2.4926 0.0000  0.0000  ?       ?       7.6475  1.2675  ?       ?      25.424  2.4926 ?              ?         
1 1 1 -20 3   26 o 31.531  1.3041 10.901  0.8197  11.281  1.2160  10.584  1.1097  31.941  1.9036 31.121  1.7829 0.8193092      2.608159  
1 1 1 -20 3   27 o 8.5651  3.4497 0.0000  0.0000  ?       ?       1.0093  0.9084  ?       ?      8.5651  3.4497 ?              ?         
1 1 1 -20 3   28 o 8.0274  2.0114 0.8752  0.4596  1.2513  0.5713  0.1848  0.7740  9.6222  2.8003 6.4326  2.8881 3.189583       4.022805  
1 1 1 -20 3   29 o 10.123  1.6135 1.2480  0.2866  1.2060  0.3294  1.3788  0.5813  10.401  1.5837 9.8446  2.8117 0.5562248      3.227038  
1 1 1 -20 3   30 o 5.3840  1.9715 0.3266  0.2774  0.3266  0.2774  ?       ?       5.3840  1.9715 ?       ?      ?              ?         
1 1 1 -20 3   31 f 11.003  1.6662 1.7964  0.3603  2.2122  0.4481  1.0356  0.6061  13.926  1.6088 8.0792  2.9182 5.846687       3.332333  
1 1 1 -20 4   2  o 24.250  1.0036 5.9047  0.4859  6.3128  0.7127  5.5503  0.6641  25.029  1.4238 23.470  1.4149 1.559092       2.007258  
1 1 1 -20 4   3  o 5.8797  2.0144 -1.3285 0.6379  -1.3239 1.1900  -1.3304 0.7556  6.8565  3.2441 4.9029  2.3888 1.953513       4.028711  
1 1 1 -20 4   4  o 4.5887  2.1415 0.0000  0.0000  ?       ?       -0.4455 0.4823  ?       ?      4.5887  2.1415 ?              ?         
1 1 1 -20 4   5  o 11.361  1.5338 1.4081  0.3395  2.2409  0.4831  0.5955  0.4772  14.902  1.6209 7.8199  2.6044 7.081810       3.067577  
1 1 1 -20 4   6  f 54.073  1.6930 29.648  1.8240  27.921  2.4528  31.784  2.7282  52.344  2.3430 55.802  2.4446 -3.458065      3.386045  
1 1 1 -20 4   7  f 40.919  1.3665 16.970  1.1176  16.799  1.6051  17.131  1.5570  40.708  1.9714 41.130  1.8927 -0.4219475     2.732958  
1 1 1 -20 4   8  o 32.470  1.5726 10.634  1.0164  12.045  1.5216  9.4959  1.3659  34.402  2.2115 30.539  2.2363 3.862871       3.145118  
1 1 1 -20 4   9  o 23.798  1.5863 0.0000  0.0000  ?       ?       5.7174  0.7550  ?       ?      23.798  1.5863 ?              ?         
1 1 1 -20 4   10 o 8.9133  1.8790 0.8345  0.3585  0.8953  0.4647  0.7450  0.5633  9.1919  2.4732 8.6346  2.8294 0.5573168      3.757989  
1 1 1 -20 4   11 f 36.748  1.8964 13.717  1.3938  13.717  1.3938  ?       ?       36.748  1.8964 ?       ?      ?              ?         
1 1 1 -20 4   12 o 27.687  1.1477 7.6413  0.6301  8.7307  0.9713  6.8496  0.8280  29.358  1.6543 26.016  1.5913 3.341969       2.295402  
1 1 1 -20 4   13 o 21.537  1.5513 4.6925  0.6682  4.6925  0.6682  ?       ?       21.537  1.5513 ?       ?      ?              ?         
1 1 1 -20 4   14 o 64.758  2.0444 43.821  2.6470  42.786  3.6860  44.924  3.8036  63.979  2.8806 65.537  2.9019 -1.557705      4.088859  
1 1 1 -20 4   15 o 33.082  1.9786 11.564  1.2754  11.142  2.0210  11.844  1.6442  32.384  3.1204 33.779  2.4338 -1.395370      3.957286  
1 1 1 -20 4   16 o 65.028  2.0777 44.613  2.6965  46.143  3.9671  43.299  3.6764  65.980  3.0063 64.077  2.8688 1.903526       4.155442  
1 1 1 -20 4   18 o 28.431  1.2144 8.2640  0.6891  7.5450  0.9591  9.0311  0.9906  27.135  1.7672 29.727  1.6662 -2.592140      2.428890  
1 1 1 -20 4   19 o 7.5805  2.6860 0.5555  0.5113  0.5555  0.5113  ?       ?       7.5805  2.6860 ?       ?      ?              ?         
1 1 1 -20 4   20 o 27.165  1.2495 7.5918  0.6758  7.9512  1.0132  7.3036  0.9071  27.711  1.8282 26.619  1.7039 1.092598       2.499078  
1 1 1 -20 4   21 o 5.6657  2.4436 0.0231  0.5042  0.0231  0.5042  ?       ?       5.6657  2.4436 ?       ?      ?              ?         
1 1 1 -20 4   22 o 21.985  1.2285 4.9637  0.5346  4.2437  0.7015  5.9618  0.8259  20.117  1.7434 23.852  1.7313 -3.734726      2.456995  
1 1 1 -20 4   23 o 5.0947  1.6590 -0.3089 0.3860  -0.3529 0.5064  -0.2481 0.5961  4.7566  2.2099 5.4328  2.4749 -0.6762691     3.317997  
1 1 1 -20 4   24 f 13.606  1.6709 2.1494  0.4388  2.4145  0.6058  1.8570  0.6364  14.784  2.0490 12.428  2.6399 2.356511       3.341757  
1 1 1 -20 4   25 o 26.510  2.2709 9.1976  1.1460  8.6891  1.8540  9.5120  1.4579  24.825  3.7341 28.196  2.5853 -3.370607      4.541711  
1 1 1 -20 4   26 o 16.868  1.4011 3.5211  0.3952  4.2264  0.4929  2.2521  0.6612  20.103  1.2260 13.633  2.5198 6.469687       2.802212  
1 1 1 -20 4   28 o 15.785  1.9014 2.4860  0.5274  1.5611  0.6050  5.4127  1.0763  10.808  2.7828 20.762  2.5919 -9.953758      3.802862  
1 1 1 -20 4   29 o 13.860  2.2977 0.0000  0.0000  ?       ?       2.4084  0.6369  ?       ?      13.860  2.2977 ?              ?         
1 1 1 -20 4   30 f 15.454  1.2509 2.5880  0.3866  2.5880  0.3866  ?       ?       15.454  1.2509 ?       ?      ?              ?         
1 1 1 -20 5   1  f 30.156  1.0897 9.1201  0.6540  9.7306  0.9857  8.6401  0.8740  31.044  1.5876 29.269  1.4931 1.774921       2.179416  
1 1 1 -20 5   2  o 13.130  1.2732 1.7648  0.3303  1.9952  0.4558  1.5100  0.4793  14.058  1.6212 12.203  1.9638 1.855061       2.546485  
1 1 1 -20 5   3  o 9.5087  2.5420 0.1069  0.6493  1.7306  1.2747  -0.4620 0.7545  12.918  4.2565 6.0996  2.7802 6.818153       5.084007  
1 1 1 -20 5   4  o 22.103  1.5144 0.0000  0.0000  ?       ?       4.9239  0.6695  ?       ?      22.103  1.5144 ?              ?         
1 1 1 -20 5   5  o 49.310  1.5590 24.707  1.5373  24.133  2.1555  25.302  2.1930  48.725  2.2119 49.896  2.1976 -1.171082      3.117988  
1 1 1 -20 5   6  o 36.434  1.7327 0.0000  0.0000  ?       ?       13.410  1.2626  ?       ?      36.434  1.7327 ?              ?         
1 1 1 -20 5   7  o 35.209  1.7100 0.0000  0.0000  ?       ?       12.523  1.2042  ?       ?      35.209  1.7100 ?              ?         
1 1 1 -20 5   8  o 25.479  2.1817 0.0000  0.0000  ?       ?       6.6027  1.1118  ?       ?      25.479  2.1817 ?              ?         
1 1 1 -20 5   9  o 23.785  1.1392 5.7198  0.5410  5.3592  0.7670  6.0769  0.7633  23.030  1.6652 24.540  1.5552 -1.509655      2.278469  
1 1 1 -20 5   10 o 47.653  1.5393 23.143  1.4661  23.002  2.1076  23.274  2.0407  47.496  2.2187 47.811  2.1342 -0.3144569     3.078546  
1 1 1 -20 5   11 o 19.227  1.5109 3.8486  0.5492  4.0333  0.6844  3.5144  0.9205  19.955  1.7148 18.498  2.4882 1.457024       3.021809  
1 1 1 -20 5   13 o 45.618  1.5067 20.955  1.3552  23.097  2.1390  19.518  1.7517  47.479  2.2526 43.757  2.0016 3.722420       3.013398  
1 1 1 -20 5   14 o 26.320  1.6471 0.0000  0.0000  ?       ?       7.0317  0.8671  ?       ?      26.320  1.6471 ?              ?         
1 1 1 -20 5   15 o 62.007  3.0222 42.804  3.7398  40.089  5.0908  45.987  5.5120  59.920  4.2480 64.094  4.2999 -4.174145      6.044387  
1 1 1 -20 5   16 o 34.651  1.2955 12.095  0.8889  13.556  1.3804  11.059  1.1619  36.385  1.8969 32.916  1.7650 3.469456       2.590977  
1 1 1 -20 5   18 o 20.905  1.2359 4.4762  0.5167  4.5714  0.7335  4.3824  0.7279  21.129  1.7358 20.681  1.7599 0.4480495      2.471861  
1 1 1 -20 5   19 o 16.688  1.8587 3.0843  0.5775  3.3546  0.7419  2.6688  0.9197  17.949  2.0667 15.427  3.0901 2.522910       3.717501  
1 1 1 -20 5   20 o 14.739  2.2447 0.0000  0.0000  ?       ?       2.2931  0.6617  ?       ?      14.739  2.2447 ?              ?         
1 1 1 -20 5   21 o 19.283  1.8032 0.0000  0.0000  ?       ?       3.8847  0.6954  ?       ?      19.283  1.8032 ?              ?         
1 1 1 -20 5   22 o 13.094  1.8067 1.9219  0.4613  2.4665  0.6718  1.4360  0.6346  15.114  2.2225 11.075  2.8492 4.039264       3.613492  
1 1 1 -20 5   25 o 5.6289  2.5692 0.0000  0.0000  ?       ?       -0.1589 0.6490  ?       ?      5.6289  2.5692 ?              ?         
1 1 1 -20 5   26 o 3.7451  1.2602 -0.2583 0.2303  -0.0661 0.2474  -1.5123 0.6318  3.6597  1.6382 3.8306  1.9154 -0.1708834     2.520405  
1 1 1 -20 5   27 o 7.7098  1.5351 0.8744  0.2680  1.0243  0.2810  -0.6320 0.8907  9.7736  1.4374 5.6460  2.7129 4.127560       3.070158  
1 1 1 -20 5   28 o 11.147  1.3336 1.3275  0.2973  1.3275  0.2973  ?       ?       11.147  1.3336 ?       ?      ?              ?         
1 1 1 -20 5   29 o 7.9918  1.7949 0.7323  0.2705  0.6312  0.3005  1.1651  0.6215  7.1667  2.0134 8.8169  2.9721 -1.650246      3.589887  
1 1 1 -20 5   30 o 12.775  1.6202 2.5463  0.3592  3.2333  0.4362  1.0971  0.6334  17.268  1.2629 8.2818  2.9841 8.986477       3.240365  
1 1 1 -20 6   1  o 33.302  1.6515 0.0000  0.0000  ?       ?       11.204  1.1000  ?       ?      33.302  1.6515 ?              ?         
1 1 1 -20 6   2  o 51.207  1.6091 26.710  1.6477  26.625  2.3494  26.793  2.3114  51.117  2.2981 51.297  2.2530 -0.1800232     3.218272  
1 1 1 -20 6   3  o 13.551  2.3671 2.3199  0.7517  -0.2620 1.4450  3.2780  0.8802  9.1825  4.0473 17.919  2.4560 -8.736859      4.734164  
1 1 1 -20 6   4  o 32.528  1.1936 10.404  0.7628  12.174  1.2270  9.2897  0.9738  34.709  1.7676 30.347  1.6044 4.361019       2.387201  
1 1 1 -20 6   5  o 22.910  1.1286 5.2466  0.5139  6.1465  0.7640  4.5033  0.6944  24.693  1.5471 21.126  1.6435 3.567894       2.257131  
1 1 1 -20 6   6  o 41.883  1.9185 0.0000  0.0000  ?       ?       17.760  1.6071  ?       ?      41.883  1.9185 ?              ?         
1 1 1 -20 6   7  o 45.180  1.4692 20.708  1.3267  20.990  1.9155  20.448  1.8394  45.467  2.1065 44.894  2.0486 0.5728340      2.938360  
1 1 1 -20 6   8  o 23.237  2.2047 0.0000  0.0000  ?       ?       5.4942  1.0246  ?       ?      23.237  2.2047 ?              ?         
1 1 1 -20 6   9  o 34.275  1.2530 11.879  0.8582  11.208  1.1977  12.586  1.2304  33.275  1.7997 35.275  1.7440 -1.999081      2.506052  
1 1 1 -20 6   10 o 15.480  1.3928 2.4003  0.4281  2.1386  0.5666  2.7486  0.6537  14.512  1.9522 16.448  1.9871 -1.935601      2.785572  
1 1 1 -20 6   11 o 24.510  1.1931 6.0796  0.5846  6.3261  0.8372  5.8450  0.8167  24.997  1.6746 24.023  1.6999 0.9738560      2.386208  
1 1 1 -20 6   12 o 63.446  2.0102 41.268  2.5247  45.536  3.9214  38.246  3.2995  66.107  2.9660 60.784  2.7141 5.323158       4.020366  
1 1 1 -20 6   13 o 34.896  1.7564 0.0000  0.0000  ?       ?       12.361  1.2258  ?       ?      34.896  1.7564 ?              ?         
1 1 1 -20 6   14 o 33.762  1.2892 11.516  0.8627  12.362  1.3283  10.899  1.1346  34.794  1.9089 32.730  1.7332 2.064098       2.578335  
1 1 1 -20 6   15 o 45.464  2.3095 22.087  2.0810  22.283  3.1618  21.936  2.7640  45.443  3.4789 45.485  3.0384 -0.4185486E-01 4.618933  
1 1 1 -20 6   16 o 28.045  1.2097 7.9630  0.6759  7.3485  0.9091  8.7225  1.0107  26.849  1.6930 29.240  1.7283 -2.390842      2.419417  
1 1 1 -20 6   17 o 26.187  1.2380 7.0072  0.6465  7.2524  0.9575  6.8017  0.8765  26.589  1.8005 25.785  1.6997 0.8039169      2.476048  
1 1 1 -20 6   18 o 28.109  1.7037 0.0000  0.0000  ?       ?       8.0905  0.9578  ?       ?      28.109  1.7037 ?              ?         
1 1 1 -20 6   19 o 26.141  1.6056 7.2065  0.8323  8.2695  1.1803  6.1550  1.1739  28.160  2.0958 24.123  2.4331 4.037445       3.211288  
1 1 1 -20 6   20 o 21.044  1.2448 4.8803  0.4826  6.6266  0.6620  2.8995  0.7050  25.492  1.2984 16.595  2.1241 8.896412       2.489512  
1 1 1 -20 6   22 o 11.145  1.2817 1.2751  0.2857  1.2751  0.2857  ?       ?       11.145  1.2817 ?       ?      ?              ?         
1 1 1 -20 6   24 o 13.468  1.9273 2.5521  0.4264  2.8512  0.4856  1.5442  0.8915  16.420  1.4787 10.516  3.5596 5.903665       3.854529  
1 1 1 -20 6   25 f 18.162  1.1971 3.4251  0.4349  3.4251  0.4349  ?       ?       18.162  1.1971 ?       ?      ?              ?         
1 1 1 -20 6   26 o 12.174  1.3426 1.0882  0.2488  0.8046  0.2676  2.8961  0.6756  8.4879  1.6349 15.859  2.1301 -7.371605      2.685183  
1 1 1 -20 6   27 o 16.660  1.9323 3.1706  0.5979  2.2719  0.7243  5.0932  1.0593  13.140  2.8366 20.180  2.6246 -7.040617      3.864549  
1 1 1 -20 6   29 o 6.6379  1.4728 0.5579  0.2945  0.9100  0.3340  -0.6706 0.6239  8.7401  1.9596 4.5357  2.1991 4.204439       2.945512  
1 1 1 -20 6   30 o 5.2307  1.5267 0.2031  0.2938  0.4517  0.3294  -0.7632 0.6494  6.0505  2.1548 4.4109  2.1633 1.639603       3.053397  
1 1 1 -20 7   1  o 34.905  1.1428 12.216  0.7949  13.678  1.1795  11.000  1.0758  36.807  1.6023 33.002  1.6300 3.805050       2.285661  
1 1 1 -20 7   2  f 54.138  1.6602 29.784  1.7939  31.505  2.6434  28.315  2.4424  55.569  2.3785 52.707  2.3170 2.862236       3.320493  
1 1 1 -20 7   3  o 44.366  1.9791 20.215  1.7553  21.073  2.4994  19.379  2.4655  45.312  2.7580 43.419  2.8392 1.892982       3.958230  
1 1 1 -20 7   4  o 33.885  1.3726 11.770  0.9180  10.424  1.3602  12.896  1.2440  32.041  2.1226 35.728  1.7410 -3.686314      2.745270  
1 1 1 -20 7   5  o 45.518  1.4685 20.961  1.3339  21.898  1.9670  20.163  1.8151  46.444  2.1175 44.592  2.0352 1.852718       2.937021  
1 1 1 -20 7   6  o 40.569  1.3621 16.563  1.1004  17.786  1.6517  15.587  1.4757  41.894  1.9712 39.243  1.8802 2.651325       2.724101  
1 1 1 -20 7   7  f 44.965  1.7789 19.732  1.4484  22.921  2.7866  18.552  1.6954  47.154  2.9548 42.776  1.9817 4.377907       3.557851  
1 1 1 -20 7   8  o 35.916  1.7651 12.733  1.2447  15.918  2.0032  10.730  1.5886  39.432  2.5402 32.401  2.4514 7.031021       3.530147  
1 1 1 -20 7   9  o 20.320  1.7908 0.0000  0.0000  ?       ?       4.1806  0.7278  ?       ?      20.320  1.7908 ?              ?         
1 1 1 -20 7   10 o 26.831  1.6798 0.0000  0.0000  ?       ?       7.2839  0.9014  ?       ?      26.831  1.6798 ?              ?         
1 1 1 -20 7   11 o 46.052  1.5217 21.480  1.3913  23.111  2.1258  20.258  1.8403  47.530  2.2362 44.574  2.0643 2.956009       3.043377  
1 1 1 -20 7   12 o 23.547  1.3478 5.4252  0.6202  6.6987  1.0190  4.6760  0.7816  25.640  1.9871 21.454  1.8215 4.186182       2.695614  
1 1 1 -20 7   13 o 30.618  1.1386 9.4763  0.6911  11.281  1.0067  7.8672  0.9505  33.394  1.5073 27.842  1.7070 5.551897       2.277217  
1 1 1 -20 7   14 o 16.208  1.0970 2.6463  0.3556  2.6463  0.3556  ?       ?       16.208  1.0970 ?       ?      ?              ?         
1 1 1 -20 7   15 o 13.966  1.8037 2.9419  0.4806  4.0775  0.5710  0.1834  0.8899  20.059  1.4232 7.8721  3.3147 12.18730       3.607306  
1 1 1 -20 7   16 o 26.135  1.0795 6.9636  0.5404  7.0172  0.6755  6.8683  0.9008  26.337  1.2824 25.932  1.7368 0.4050884      2.158923  
1 1 1 -20 7   17 o 26.573  1.1006 7.3092  0.5690  7.7572  0.7390  6.6567  0.8918  27.655  1.3361 25.491  1.7493 2.164335       2.201151  
1 1 1 -20 7   18 o 31.650  1.1909 10.235  0.7474  12.179  1.0917  8.5197  1.0253  34.516  1.5815 28.785  1.7811 5.731470       2.381866  
1 1 1 -20 7   19 o 38.665  1.9274 16.059  1.4898  16.636  2.1146  15.490  2.0993  39.395  2.6838 37.934  2.7670 1.460655       3.854745  
1 1 1 -20 7   20 o 35.137  1.2290 12.766  0.8609  14.268  1.2551  11.431  1.1831  37.116  1.6908 33.157  1.7840 3.958611       2.457944  
1 1 1 -20 7   21 o 20.546  1.2018 4.6842  0.4594  5.5676  0.5937  3.3662  0.7251  23.306  1.2737 17.786  2.0384 5.519718       2.403635  
1 1 1 -20 7   22 o 25.984  1.3734 6.9588  0.7137  6.9588  0.7137  ?       ?       25.984  1.3734 ?       ?      ?              ?         
1 1 1 -20 7   23 o 18.327  1.6594 3.9701  0.4924  7.1586  0.7348  1.3711  0.6634  26.178  1.4034 10.476  3.0075 15.70204       3.318784  
1 1 1 -20 7   24 o 11.170  3.6214 0.0000  0.0000  ?       ?       1.8137  0.9230  ?       ?      11.170  3.6214 ?              ?         
1 1 1 -20 7   26 o 13.596  1.6845 2.7617  0.3756  3.4361  0.4474  1.1518  0.6913  18.079  1.2374 9.1139  3.1334 8.964909       3.368904  
1 1 1 -20 7   27 o 10.913  2.1623 1.8397  0.5622  2.4333  0.7168  0.8915  0.9060  13.731  2.7067 8.0947  3.3729 5.635981       4.324642  
1 1 1 -20 7   28 o 9.1495  3.0098 0.0000  0.0000  ?       ?       1.2378  0.6374  ?       ?      9.1495  3.0098 ?              ?         
1 1 1 -20 7   29 o 3.9211  1.8137 -0.1565 0.3363  -0.1565 0.3363  ?       ?       3.9211  1.8137 ?       ?      ?              ?         
1 1 1 -20 7   30 o 3.8275  1.7859 -0.1723 0.3352  -0.1723 0.3352  ?       ?       3.8275  1.7859 ?       ?      ?              ?         
1 1 1 -20 8   1  o 29.378  1.0422 8.6519  0.5995  8.4643  0.7688  8.9429  0.9574  28.997  1.3257 29.759  1.6086 -0.7618790     2.084497  
1 1 1 -20 8   2  o 46.949  2.0754 22.728  1.9483  23.453  2.7778  22.025  2.7334  47.698  2.9118 46.201  2.9582 1.497093       4.150841  
1 1 1 -20 8   3  o 53.515  2.3647 29.551  2.5197  32.142  3.7887  27.495  3.3740  55.563  3.4093 51.467  3.2778 4.096363       4.729447  
1 1 1 -20 8   4  o 23.005  1.0087 5.2261  0.4334  5.0489  0.5221  5.6189  0.7773  22.417  1.1646 23.593  1.6474 -1.175983      2.017451  
1 1 1 -20 8   5  o 26.151  1.0382 6.8415  0.5212  6.7197  0.6488  7.0630  0.8752  25.851  1.2548 26.450  1.6543 -0.5988579     2.076375  
1 1 1 -20 8   6  o 20.718  1.1395 4.6805  0.4345  5.6916  0.5601  3.1531  0.6884  23.799  1.1768 17.638  1.9516 6.160297       2.278909  
1 1 1 -20 8   7  o 33.947  1.6807 11.775  1.1383  11.965  1.5644  11.561  1.6596  34.265  2.2828 33.629  2.4674 0.6355171      3.361427  
1 1 1 -20 8   8  o 34.055  1.1793 11.545  0.7823  10.987  0.9887  12.479  1.2793  33.005  1.4977 35.104  1.8221 -2.098976      2.358656  
1 1 1 -20 8   9  o 39.744  1.2954 16.026  1.0262  16.199  1.3994  15.824  1.5092  40.001  1.7492 39.488  1.9110 0.5130005      2.590724  
1 1 1 -20 8   10 o 35.251  1.5649 12.561  1.1033  12.561  1.1033  ?       ?       35.251  1.5649 ?       ?      ?              ?         
1 1 1 -20 8   11 o 11.413  1.4163 2.0450  0.3405  2.9639  0.3996  -0.3899 0.6505  17.161  1.1643 5.6659  2.5823 11.49474       2.832603  
1 1 1 -20 8   12 o 61.705  1.9175 39.345  2.3631  41.156  3.4539  37.751  3.2402  63.015  2.7406 60.396  2.6825 2.618893       3.834914  
1 1 1 -20 8   13 o 15.911  1.1454 2.5500  0.3645  2.5500  0.3645  ?       ?       15.911  1.1454 ?       ?      ?              ?         
1 1 1 -20 8   14 o 21.669  1.4561 4.9014  0.5615  5.0021  0.6627  4.6455  1.0569  22.206  1.4921 21.131  2.5008 1.075310       2.912127  
1 1 1 -20 8   15 o 29.931  1.4042 9.0764  0.8406  9.0764  0.8406  ?       ?       29.931  1.4042 ?       ?      ?              ?         
1 1 1 -20 8   17 o 34.700  1.2001 12.149  0.8153  11.541  1.0402  13.119  1.3128  33.654  1.5455 35.745  1.8364 -2.090702      2.400177  
1 1 1 -20 8   18 o 45.463  2.2136 22.509  2.0079  24.228  2.9674  21.057  2.7269  47.026  3.1550 43.900  3.1058 3.125690       4.427235  
1 1 1 -20 8   19 o 17.601  1.2189 3.1960  0.3620  3.1952  0.4137  3.1987  0.7475  17.745  1.1656 17.457  2.1411 0.2880039      2.437797  
1 1 1 -20 8   20 o 29.372  1.4263 8.8642  0.8379  8.8642  0.8379  ?       ?       29.372  1.4263 ?       ?      ?              ?         
1 1 1 -20 8   21 o 25.744  1.1391 6.9188  0.5657  6.9639  0.7143  6.8430  0.9265  25.998  1.3739 25.491  1.8174 0.5065918      2.278253  
1 1 1 -20 8   22 o 11.755  2.9790 0.0000  0.0000  ?       ?       1.6488  0.7016  ?       ?      11.755  2.9790 ?              ?         
1 1 1 -20 8   23 o 24.126  1.8136 0.0000  0.0000  ?       ?       6.3042  0.8751  ?       ?      24.126  1.8136 ?              ?         
1 1 1 -20 8   24 o 7.0011  2.8901 0.0000  0.0000  ?       ?       0.4414  0.6556  ?       ?      7.0011  2.8901 ?              ?         
1 1 1 -20 8   25 o 22.405  1.1245 5.4253  0.4758  5.4517  0.5869  5.3748  0.8125  22.766  1.2890 22.044  1.8429 0.7214603      2.248990  
1 1 1 -20 8   26 o 12.743  1.6821 2.9782  0.4239  3.6765  0.4725  0.1007  0.9593  18.668  1.2657 6.8189  3.1171 11.84862       3.364260  
1 1 1 -20 8   27 o 16.421  1.3357 3.1509  0.3755  3.2708  0.4398  2.8290  0.7209  17.567  1.2519 15.274  2.3600 2.293490       2.671500  
1 1 1 -20 8   28 f 9.0231  2.0621 1.0061  0.3642  1.0061  0.3642  ?       ?       9.0231  2.0621 ?       ?      ?              ?         
1 1 1 -20 8   29 o 8.3846  1.4909 1.1081  0.3284  1.5086  0.3794  -0.0863 0.6552  11.470  1.6541 5.2994  2.4810 6.170417       2.981780  
1 1 1 -20 9   1  o 72.575  2.2356 54.670  3.2428  56.202  4.6909  53.267  4.4879  73.524  3.1901 71.626  3.1329 1.897301       4.471182  
1 1 1 -20 9   2  o 30.876  1.5644 9.7067  0.9578  11.448  1.3844  8.1082  1.3264  33.568  2.0621 28.183  2.3531 5.384975       3.128811  
1 1 1 -20 9   3  o 42.816  1.3708 18.482  1.1706  20.242  1.7310  16.999  1.5889  44.684  1.9370 40.947  1.9402 3.737103       2.741569  
1 1 1 -20 9   4  o 16.177  2.2231 0.0000  0.0000  ?       ?       2.6639  0.7192  ?       ?      16.177  2.2231 ?              ?         
1 1 1 -20 9   5  o 34.654  1.1736 11.907  0.7924  11.201  0.9999  13.098  1.2990  33.331  1.5000 35.977  1.8053 -2.646179      2.347144  
1 1 1 -20 9   6  o 23.215  1.1927 5.4178  0.5538  5.4178  0.5538  ?       ?       23.215  1.1927 ?       ?      ?              ?         
1 1 1 -20 9   7  o 25.011  1.6144 6.4792  0.7937  7.5410  1.0972  5.3135  1.1497  27.249  2.0133 22.774  2.5241 4.475674       3.228717  
1 1 1 -20 9   8  o 37.495  1.2521 14.201  0.9368  15.639  1.3589  12.900  1.2931  39.309  1.7285 35.681  1.8121 3.628548       2.504267  
1 1 1 -20 9   9  o 7.9810  3.0096 0.0000  0.0000  ?       ?       0.5032  0.6548  ?       ?      7.9810  3.0096 ?              ?         
1 1 1 -20 9   10 o 13.746  3.4880 0.0000  0.0000  ?       ?       2.0718  0.9609  ?       ?      13.746  3.4880 ?              ?         
1 1 1 -20 9   11 f 36.353  1.2481 13.296  0.9030  15.224  1.3457  11.717  1.2180  38.738  1.7369 33.968  1.7928 4.770679       2.496201  
1 1 1 -20 9   12 o 29.615  1.1202 8.8857  0.6486  8.8904  0.8343  8.8784  1.0314  29.665  1.4062 29.564  1.7443 0.1006680      2.240486  
1 1 1 -20 9   14 o 17.593  2.0114 4.1274  0.5622  5.2078  0.6781  1.7531  1.0053  22.654  1.4966 12.532  3.7341 10.12240       4.022853  
1 1 1 -20 9   15 o 32.872  1.2152 10.858  0.7901  13.425  1.1953  8.8653  1.0529  36.297  1.6465 29.447  1.7878 6.850544       2.430456  
1 1 1 -20 9   16 o 44.396  1.4447 20.379  1.2821  20.973  1.8058  19.774  1.8207  45.077  2.0030 43.715  2.0824 1.361984       2.889397  
1 1 1 -20 9   17 o 37.408  1.3035 13.741  0.9522  17.986  1.5606  11.223  1.2018  41.785  1.8674 33.031  1.8192 8.754158       2.606983  
1 1 1 -20 9   18 o 12.557  2.4565 1.7708  0.6180  1.6208  0.7694  2.0436  1.0375  11.936  3.1690 13.178  3.7542 -1.242523      4.912909  
1 1 1 -20 9   19 o 29.250  1.4631 8.7768  0.8559  8.7768  0.8559  ?       ?       29.250  1.4631 ?       ?      ?              ?         
1 1 1 -20 9   20 o 23.902  1.1911 6.1526  0.5483  7.3650  0.7401  4.6772  0.8164  26.760  1.3828 21.045  1.9397 5.715086       2.382103  
1 1 1 -20 9   21 o 36.679  1.3134 14.092  0.9589  16.130  1.4231  12.397  1.2977  39.129  1.8185 34.228  1.8956 4.900429       2.626802  
1 1 1 -20 9   22 o 20.573  1.1889 4.3546  0.4892  4.3546  0.4892  ?       ?       20.573  1.1889 ?       ?      ?              ?         
1 1 1 -20 9   23 o 12.671  1.6054 2.5618  0.4776  3.9331  0.5801  -0.3237 0.8415  19.256  1.5062 6.0853  2.8355 13.17110       3.210729  
1 1 1 -20 9   24 o 10.429  1.7375 1.4706  0.3538  1.7233  0.4149  0.7969  0.6775  12.682  1.6359 8.1770  3.0659 4.505054       3.475060  
1 1 1 -20 9   26 o 7.6906  2.2934 0.7101  0.6076  0.8786  0.7477  0.3826  1.0424  8.0679  3.1714 7.3133  3.3138 0.7545404      4.586834  
1 1 1 -20 9   27 o 6.6208  2.8197 0.0000  0.0000  ?       ?       0.4107  0.6563  ?       ?      6.6208  2.8197 ?              ?         
1 1 1 -20 9   28 o 12.027  2.9256 0.0000  0.0000  ?       ?       2.0080  0.6980  ?       ?      12.027  2.9256 ?              ?         
1 1 1 -20 9   29 o 15.434  1.4440 2.6402  0.4457  2.6402  0.4457  ?       ?       15.434  1.4440 ?       ?      ?              ?         
1 1 1 -20 10  1  o 9.3300  1.4725 1.3228  0.3284  1.7652  0.3543  -1.3788 0.8754  13.238  1.3381 5.4222  2.6236 7.815694       2.945084  
1 1 1 -20 10  2  o 31.759  1.3912 9.5974  0.8398  12.352  1.4966  8.3316  1.0145  34.830  2.1484 28.688  1.7682 6.141455       2.782489  
1 1 1 -20 10  3  o 14.386  1.3234 2.1206  0.3081  2.1374  0.3468  2.0576  0.6712  14.580  1.1893 14.192  2.3647 0.3883753      2.646891  
1 1 1 -20 10  4  o 14.818  2.2951 0.0000  0.0000  ?       ?       2.2403  0.6802  ?       ?      14.818  2.2951 ?              ?         
1 1 1 -20 10  5  o 42.752  1.3760 18.474  1.1742  20.092  1.7199  17.062  1.6069  44.503  1.9323 41.002  1.9596 3.501400       2.752066  
1 1 1 -20 10  6  o 47.173  2.1573 23.076  2.0349  23.671  2.8826  22.485  2.8730  47.799  3.0154 46.548  3.0861 1.251190       4.314664  
1 1 1 -20 10  7  o 42.871  1.7654 17.657  1.3625  21.670  2.6753  16.252  1.5832  45.750  2.9238 39.991  1.9794 5.758934       3.530842  
1 1 1 -20 10  8  o 18.598  1.1226 3.4782  0.4176  3.4782  0.4176  ?       ?       18.598  1.1226 ?       ?      ?              ?         
1 1 1 -20 10  9  o 28.270  1.1743 8.0909  0.6504  10.401  0.9526  6.0732  0.8902  32.086  1.4844 24.454  1.8201 7.631407       2.348660  
1 1 1 -20 10  10 f 21.377  2.6702 0.0000  0.0000  ?       ?       4.7261  1.1416  ?       ?      21.377  2.6702 ?              ?         
1 1 1 -20 10  11 o 40.187  1.3381 16.327  1.0714  18.335  1.5882  14.649  1.4515  42.447  1.8708 37.926  1.9136 4.520882       2.676158  
1 1 1 -20 10  12 o 39.030  1.3049 15.562  1.0153  15.819  1.3889  15.267  1.4880  39.411  1.7621 38.650  1.9250 0.7612686      2.609705  
1 1 1 -20 10  13 o 39.884  1.8533 16.363  1.4469  15.418  1.8435  17.878  2.3348  38.551  2.3910 41.216  2.8325 -2.664162      3.706693  
1 1 1 -20 10  14 o 56.631  1.7971 33.123  2.0225  36.512  3.0801  30.554  2.6816  59.091  2.6062 54.171  2.4751 4.919357       3.594216  
1 1 1 -20 10  15 o 35.845  1.2601 13.022  0.8973  15.318  1.3451  11.181  1.2045  38.682  1.7386 33.009  1.8244 5.672634       2.520201  
1 1 1 -20 10  16 o 36.979  1.2943 13.873  0.9508  16.271  1.4300  11.972  1.2730  39.828  1.7952 34.130  1.8649 5.697445       2.588558  
1 1 1 -20 10  17 o 17.342  2.1395 3.4534  0.6868  3.8944  0.8802  2.7673  1.0980  19.256  2.2856 15.429  3.6174 3.826674       4.278934  
1 1 1 -20 10  18 o 36.719  1.3010 13.918  0.9521  15.629  1.3925  12.415  1.3047  38.864  1.7916 34.574  1.8869 4.289906       2.601927  
1 1 1 -20 10  19 o 10.872  1.7000 1.0010  0.2833  0.8360  0.3077  1.9182  0.7254  8.8049  1.8096 12.939  2.8785 -4.134267      3.400067  
1 1 1 -20 10  20 o 15.733  1.3617 2.5489  0.4285  2.5489  0.4285  ?       ?       15.733  1.3617 ?       ?      ?              ?         
1 1 1 -20 10  22 f 23.706  1.1647 6.1324  0.5348  6.7535  0.7018  5.2725  0.8258  25.392  1.3820 22.020  1.8751 3.371737       2.329310  
1 1 1 -20 10  24 o 10.605  3.1907 0.0000  0.0000  ?       ?       1.5332  0.7316  ?       ?      10.605  3.1907 ?              ?         
1 1 1 -20 10  25 o 19.821  1.3125 4.1569  0.5203  4.1569  0.5203  ?       ?       19.821  1.3125 ?       ?      ?              ?         
1 1 1 -20 10  26 o 14.451  1.9293 1.9126  0.3686  1.6557  0.3898  4.0815  1.1327  12.295  1.5853 16.607  3.5178 -4.312436      3.858562  
1 1 1 -20 10  27 o 16.044  1.5164 3.2454  0.4124  3.4790  0.4970  2.7292  0.7389  17.862  1.3912 14.227  2.6948 3.634890       3.032765  
1 1 1 -20 10  28 o 17.564  1.4672 3.4266  0.5154  3.4266  0.5154  ?       ?       17.564  1.4672 ?       ?      ?              ?         
1 1 1 -20 10  29 o 17.513  2.1430 4.8170  0.6464  5.5345  0.8011  3.4789  1.0940  21.585  1.8558 13.442  3.8633 8.143524       4.285939  
1 1 1 -20 11  1  o 28.290  1.4783 8.2172  0.8133  8.4309  1.0440  7.8871  1.2973  28.829  1.8107 27.752  2.3373 1.076496       2.956616  
1 1 1 -20 11  2  o 15.731  2.2891 0.0000  0.0000  ?       ?       2.5296  0.7202  ?       ?      15.731  2.2891 ?              ?         
1 1 1 -20 11  3  o 18.349  1.2420 3.6166  0.4034  3.9073  0.4826  2.9435  0.7345  19.705  1.2247 16.992  2.1612 2.713165       2.484065  
1 1 1 -20 11  4  o 27.353  1.1151 7.5116  0.5814  7.4037  0.7183  7.7165  0.9902  27.111  1.3248 27.595  1.7941 -0.4834690     2.230255  
1 1 1 -20 11  5  o 25.012  1.4290 5.9836  0.6906  7.9573  1.1779  4.9499  0.8524  27.948  2.1073 22.076  1.9307 5.872755       2.858057  
1 1 1 -20 11  6  o 25.927  1.4579 7.3871  0.6602  8.1339  0.7900  5.6580  1.2021  28.401  1.3908 23.453  2.5628 4.947155       2.915817  
1 1 1 -20 11  7  o 35.893  1.5680 13.210  1.0763  13.038  1.7999  13.305  1.3428  35.592  2.5285 36.193  1.8550 -0.6009674     3.135996  
1 1 1 -20 11  8  o 18.363  1.1530 2.6883  0.3213  2.3686  0.3463  4.6600  0.8600  15.344  1.1286 21.383  2.0110 -6.038780      2.306073  
1 1 1 -20 11  9  o 53.845  1.7032 29.471  1.8223  32.784  2.7770  26.966  2.4150  56.442  2.4600 51.249  2.3562 5.193172       3.406379  
1 1 1 -20 11  10 o 28.616  1.4812 8.5072  0.7212  8.6396  0.8303  8.1001  1.4554  29.245  1.4196 27.987  2.6002 1.257875       2.962473  
1 1 1 -20 11  11 o 62.975  1.9830 40.987  2.4773  45.431  3.8100  37.732  3.2607  65.805  2.8949 60.144  2.7107 5.660820       3.965917  
1 1 1 -20 11  12 o 8.3971  1.5010 0.9765  0.2730  1.2181  0.2943  -0.5150 0.7313  10.973  1.3409 5.8216  2.6858 5.151079       3.001944  
1 1 1 -20 11  13 o 25.546  1.7369 7.1125  0.8360  9.2216  1.1440  4.6955  1.2247  30.007  1.9063 21.086  2.9041 8.920786       3.473853  
1 1 1 -20 11  14 o 25.654  1.3119 6.6665  0.6731  6.6665  0.6731  ?       ?       25.654  1.3119 ?       ?      ?              ?         
1 1 1 -20 11  15 o 33.885  1.2296 11.812  0.8270  12.285  1.1176  11.239  1.2294  34.694  1.6106 33.075  1.8585 1.619217       2.459289  
1 1 1 -20 11  16 o 7.9788  1.8803 0.6825  0.2955  0.6825  0.2955  ?       ?       7.9788  1.8803 ?       ?      ?              ?         
1 1 1 -20 11  17 o 15.016  2.2369 2.1437  0.6596  1.1416  0.7992  4.2848  1.1682  10.178  3.3703 19.854  2.9420 -9.675717      4.473752  
1 1 1 -20 11  18 o 19.191  1.3877 4.2493  0.4745  5.2267  0.6037  2.6699  0.7674  22.613  1.3349 15.769  2.4333 6.843414       2.775378  
1 1 1 -20 11  19 o 5.2681  1.4456 0.1461  0.2586  0.4220  0.2788  -1.5581 0.6928  6.3069  1.9844 4.2293  2.1027 2.077607       2.891187  
1 1 1 -20 11  20 o 24.141  1.1866 6.2504  0.5563  7.3373  0.7537  4.9504  0.8243  26.659  1.4136 21.622  1.9062 5.037201       2.373178  
1 1 1 -20 11  21 o 33.415  1.2388 11.876  0.8252  13.106  1.1817  10.705  1.1529  35.184  1.6793 31.645  1.8216 3.539633       2.477514  
1 1 1 -20 11  22 o 9.1318  1.6168 1.2735  0.3633  1.6362  0.3963  -0.6390 0.9101  12.372  1.6015 5.8913  2.8092 6.480950       3.233658  
1 1 1 -20 11  23 o 24.360  1.2144 6.4205  0.5716  8.5567  0.8332  4.5216  0.7856  28.449  1.4644 20.272  1.9376 8.176514       2.428782  
1 1 1 -20 11  24 o 6.0300  1.8124 0.2083  0.3010  0.1496  0.3312  0.4876  0.7221  4.9464  2.0488 7.1136  2.9902 -2.167194      3.624730  
1 1 1 -20 11  25 o 14.383  2.2425 3.1139  0.7343  4.8940  1.0246  1.2344  1.0529  19.852  2.5806 8.9138  3.6683 10.93861       4.485100  
1 1 1 -20 11  26 o 5.8806  1.6338 0.3339  0.3182  0.5801  0.3324  -2.3518 1.0980  6.9091  2.1656 4.8520  2.4470 2.057053       3.267673  
1 1 1 -20 11  28 o 18.780  1.6866 4.8541  0.5245  6.3460  0.6879  2.7825  0.8106  23.941  1.4367 13.619  3.0521 10.32167       3.373291  
1 1 1 -20 12  1  o 35.670  1.2248 12.940  0.8712  13.770  1.2159  12.065  1.2489  36.871  1.6489 34.469  1.8116 2.402271       2.449628  
1 1 1 -20 12  2  o 28.464  1.1174 8.1130  0.6083  7.9182  0.7529  8.4792  1.0324  28.022  1.3434 28.906  1.7859 -0.8835106     2.234763  
1 1 1 -20 12  3  o 47.565  1.5146 22.899  1.4342  25.352  2.1576  20.958  1.9197  49.816  2.1656 45.314  2.1182 4.501705       3.029275  
1 1 1 -20 12  4  o 15.870  2.4467 2.5882  0.7766  2.5882  0.7766  ?       ?       15.870  2.4467 ?       ?      ?              ?         
1 1 1 -20 12  5  o 20.653  1.7632 4.4075  0.7032  4.4623  0.8899  4.3163  1.1472  20.904  2.1285 20.403  2.8115 0.5016842      3.526342  
1 1 1 -20 12  6  o 43.087  1.4126 18.881  1.2158  20.235  1.7587  17.642  1.6826  44.573  1.9729 41.600  2.0224 2.972321       2.825262  
1 1 1 -20 12  7  o 18.858  1.2369 3.6154  0.4441  3.6313  0.5506  3.5857  0.7513  18.960  1.4518 18.756  2.0029 0.2041683      2.473711  
1 1 1 -20 12  8  o 42.433  1.3950 18.108  1.1761  20.704  1.7887  16.130  1.5610  45.073  1.9842 39.792  1.9615 5.280655       2.790075  
1 1 1 -20 12  9  o 26.215  1.1736 7.1829  0.5955  8.2193  0.7902  5.8206  0.9060  28.527  1.3850 23.903  1.8951 4.623840       2.347258  
1 1 1 -20 12  10 o 38.049  1.6516 14.742  1.1093  14.508  1.2912  15.402  2.1670  37.760  1.7098 38.338  2.8262 -0.5779572     3.303152  
1 1 1 -20 12  11 o 19.707  1.1532 3.4544  0.3834  3.0847  0.4288  4.9311  0.8569  17.478  1.2266 21.935  1.9532 -4.457638      2.306382  
1 1 1 -20 12  12 o 32.227  1.6913 10.626  1.0754  13.377  1.6192  8.4551  1.4385  35.974  2.2505 28.481  2.5254 7.493088       3.382675  
1 1 1 -20 12  13 o 28.446  1.2126 8.1139  0.6742  10.898  1.0252  5.9911  0.8951  32.719  1.5666 24.174  1.8513 8.544928       2.425222  
1 1 1 -20 12  14 o 19.877  2.0969 0.0000  0.0000  ?       ?       4.0895  0.8336  ?       ?      19.877  2.0969 ?              ?         
1 1 1 -20 12  15 o 6.7116  1.7149 0.4426  0.2625  0.5416  0.2798  -0.2842 0.7581  7.1232  1.9201 6.3000  2.8419 0.8232045      3.429736  
1 1 1 -20 12  16 o 10.724  2.2140 1.2269  0.6548  2.3050  0.8310  -0.5384 1.0633  14.343  2.9945 7.1043  3.2618 7.238852       4.427942  
1 1 1 -20 12  17 o 44.234  1.4895 20.593  1.3170  21.263  1.8588  19.918  1.8662  44.998  2.0655 43.469  2.1466 1.529194       2.978948  
1 1 1 -20 12  18 o 23.003  1.2894 5.4170  0.5932  5.4170  0.5932  ?       ?       23.003  1.2894 ?       ?      ?              ?         
1 1 1 -20 12  19 o 3.4137  1.6287 -0.3692 0.3071  -0.3692 0.3071  ?       ?       3.4137  1.6287 ?       ?      ?              ?         
1 1 1 -20 12  20 f 7.5445  1.7377 0.6690  0.2878  0.7740  0.3149  0.1360  0.7093  8.3752  1.9198 6.7137  2.8971 1.661464       3.475445  
1 1 1 -20 12  21 o 9.9081  1.6362 1.5905  0.3697  1.9621  0.3998  -0.5991 0.9706  13.640  1.4657 6.1762  2.9257 7.463870       3.272346  
1 1 1 -20 12  22 o 12.054  1.6105 2.3554  0.3754  3.0912  0.4389  0.3502  0.7246  17.181  1.2774 6.9275  2.9568 10.25357       3.220968  
1 1 1 -20 12  23 o 10.166  1.7787 0.2699  0.5564  3.3530  0.9092  -1.5758 0.7035  16.229  2.9066 4.1034  2.0510 12.12508       3.557344  
1 1 1 -20 12  24 o 14.857  2.2608 3.2642  0.7592  5.2465  1.0658  1.2215  1.0819  20.693  2.5751 9.0211  3.7166 11.67222       4.521529  
1 1 1 -20 12  25 o 4.0969  1.4460 -0.6980 0.2921  -0.7914 0.3222  -0.2676 0.6918  2.7849  1.3914 5.4088  2.5352 -2.623959      2.891953  
1 1 1 -20 12  26 o 7.5412  1.7314 0.8244  0.3241  0.9808  0.3686  0.2910  0.6808  8.8809  2.1047 6.2014  2.7499 2.679499       3.462900  
1 1 1 -20 12  27 o 14.174  1.5588 2.2672  0.3676  2.0378  0.4174  3.0585  0.7754  13.467  1.5499 14.881  2.7052 -1.414286      3.117687  
1 1 1 -20 12  28 o 9.9315  1.6440 1.7551  0.4458  2.3510  0.5076  -0.2527 0.9318  14.142  1.7947 5.7205  2.7550 8.421997       3.288028  
1 1 1 -20 13  1  o 39.537  1.7556 15.864  1.3882  15.864  1.3882  ?       ?       39.537  1.7556 ?       ?      ?              ?         
1 1 1 -20 13  2  o 26.141  1.1348 7.0906  0.5727  7.7222  0.7412  6.1554  0.9019  27.670  1.3394 24.612  1.8323 3.057499       2.269669  
1 1 1 -20 13  3  o 52.313  1.6472 27.874  1.7160  30.346  2.5769  25.904  2.3003  54.359  2.3703 50.268  2.2880 4.090847       3.294416  
1 1 1 -20 13  4  o 44.550  2.0969 20.635  1.8660  21.872  2.7181  19.532  2.5664  45.809  2.9668 43.291  2.9641 2.517834       4.193772  
1 1 1 -20 13  5  o 24.197  1.8489 0.0000  0.0000  ?       ?       5.9515  0.8947  ?       ?      24.197  1.8489 ?              ?         
1 1 1 -20 13  6  o 10.603  1.7423 1.1931  0.2931  1.2093  0.3216  1.1136  0.7119  10.939  1.4699 10.266  3.1594 0.6730995      3.484594  
1 1 1 -20 13  7  f 25.447  1.2510 6.5943  0.6345  6.7883  0.8697  6.3736  0.9276  25.868  1.6811 25.027  1.8532 0.8409710      2.502075  
1 1 1 -20 13  8  o 10.085  1.7924 0.7770  0.2741  0.6363  0.2946  1.6850  0.7481  7.7454  1.9109 12.424  3.0330 -4.679058      3.584827  
1 1 1 -20 13  9  o 17.792  1.2113 3.1948  0.4311  3.1948  0.4311  ?       ?       17.792  1.2113 ?       ?      ?              ?         
1 1 1 -20 13  10 f 48.477  1.9892 24.960  1.7928  25.429  2.1851  23.994  3.1360  49.645  2.2008 47.309  3.3143 2.335300       3.978463  
1 1 1 -20 13  11 o 34.964  1.7618 12.828  1.2170  13.506  1.6297  11.973  1.8298  36.142  2.2546 33.785  2.7080 2.357243       3.523686  
1 1 1 -20 13  12 o 9.2885  1.8847 0.4566  0.2668  0.2915  0.2821  1.8624  0.8230  5.6548  1.9959 12.922  3.1977 -7.267306      3.769498  
1 1 1 -20 13  13 o 27.977  1.2309 8.1320  0.6730  8.6729  0.8829  7.3818  1.0399  29.184  1.5127 26.769  1.9423 2.415171       2.461847  
1 1 1 -20 13  14 o 36.956  1.3226 13.923  0.9715  16.268  1.4518  12.021  1.3073  39.771  1.8251 34.141  1.9146 5.630714       2.645175  
1 1 1 -20 13  15 o 12.061  2.5187 1.7415  0.7416  2.5398  0.9407  0.4309  1.2053  14.952  3.2372 9.1713  3.8595 5.780324       5.037443  
1 1 1 -20 13  16 o 46.984  1.5791 23.294  1.4827  24.600  2.1298  22.066  2.0654  48.292  2.2051 45.676  2.2609 2.615749       3.158231  
1 1 1 -20 13  17 o 27.002  1.2789 7.6474  0.6733  9.8686  0.9767  5.6358  0.9294  30.892  1.5808 23.111  2.0108 7.781126       2.557787  
1 1 1 -20 13  18 o 27.350  1.4214 7.7224  0.7775  7.7224  0.7775  ?       ?       27.350  1.4214 ?       ?      ?              ?         
1 1 1 -20 13  19 o 20.701  1.3075 4.4077  0.5413  4.4077  0.5413  ?       ?       20.701  1.3075 ?       ?      ?              ?         
1 1 1 -20 13  20 o 4.9022  2.4030 0.0000  0.0000  ?       ?       -1.2239 0.7994  ?       ?      4.9022  2.4030 ?              ?         
1 1 1 -20 13  22 o 16.523  1.3105 2.8598  0.4331  2.8598  0.4331  ?       ?       16.523  1.3105 ?       ?      ?              ?         
1 1 1 -20 13  23 o 9.8227  3.3911 0.0000  0.0000  ?       ?       1.4179  0.8104  ?       ?      9.8227  3.3911 ?              ?         
1 1 1 -20 13  24 o 18.099  1.3471 3.4959  0.4876  3.4959  0.4876  ?       ?       18.099  1.3471 ?       ?      ?              ?         
1 1 1 -20 13  25 o 14.089  3.7537 0.0000  0.0000  ?       ?       3.2191  1.0771  ?       ?      14.089  3.7537 ?              ?         
1 1 1 -20 13  26 o 11.375  1.7319 2.0207  0.3593  2.3422  0.4087  0.9271  0.7537  14.731  1.3872 8.0188  3.1739 6.711965       3.463798  
1 1 1 -20 13  27 f 13.376  1.8287 3.2659  0.5501  4.3978  0.6614  0.7261  0.9907  19.570  1.6898 7.1818  3.2437 12.38867       3.657471  
1 1 1 -20 14  1  o 16.947  2.2391 0.0000  0.0000  ?       ?       2.9497  0.7589  ?       ?      16.947  2.2391 ?              ?         
1 1 1 -20 14  2  o 34.060  1.5103 11.884  1.0061  11.844  1.5958  11.911  1.2961  33.927  2.3519 34.193  1.8953 -0.2661819     3.020523  
1 1 1 -20 14  3  o 42.994  2.0573 19.303  1.7657  19.379  2.4284  19.218  2.5720  43.142  2.8145 42.846  3.0015 0.2962151      4.114625  
1 1 1 -20 14  4  o 43.922  1.4434 19.062  1.2447  23.385  2.0075  16.363  1.5865  47.805  2.0997 40.039  1.9812 7.766479       2.886877  
1 1 1 -20 14  5  o 38.986  1.3256 15.502  1.0317  16.688  1.4663  14.339  1.4518  40.489  1.8108 37.483  1.9366 3.005585       2.651250  
1 1 1 -20 14  7  o 11.819  1.7854 1.5541  0.3295  1.6039  0.3644  1.3311  0.7707  12.583  1.4481 11.055  3.2640 1.527382       3.570859  
1 1 1 -20 14  8  o 26.366  1.2710 7.4062  0.6402  8.9305  0.8553  5.4639  0.9654  29.684  1.4406 23.049  2.0944 6.635809       2.542014  
1 1 1 -20 14  9  o 29.291  1.2384 8.8909  0.7069  9.4794  0.9223  8.0526  1.1007  30.560  1.5090 28.023  1.9640 2.537241       2.476777  
1 1 1 -20 14  10 o 38.745  1.9176 15.646  1.4767  18.290  2.1832  13.417  2.0049  41.807  2.6110 35.683  2.8093 6.124485       3.835282  
1 1 1 -20 14  11 o 40.864  1.4121 16.276  1.1203  21.535  1.8794  13.378  1.3952  45.668  2.0577 36.061  1.9345 9.606941       2.824247  
1 1 1 -20 14  12 o 22.508  1.3068 5.5992  0.5388  6.5990  0.6835  3.9585  0.8756  25.507  1.3398 19.509  2.2440 5.997730       2.613557  
1 1 1 -20 14  13 o 31.191  1.2536 10.089  0.7731  11.529  1.0775  8.5619  1.1099  33.581  1.6042 28.801  1.9269 4.780197       2.507266  
1 1 1 -20 14  14 o 12.861  2.7265 1.8355  0.7523  1.3659  0.9601  2.5825  1.2110  11.039  3.6940 14.684  4.0112 -3.644963      5.452973  
1 1 1 -20 14  15 o 32.715  1.2434 11.117  0.8046  11.425  1.0718  10.720  1.2179  33.325  1.6082 32.106  1.8967 1.218716       2.486719  
1 1 1 -20 14  16 o 16.102  1.3360 2.5947  0.3615  2.4952  0.4090  2.9500  0.7726  15.618  1.3093 16.586  2.3291 -0.9672518     2.671915  
1 1 1 -20 14  19 o 6.9642  3.0341 0.0000  0.0000  ?       ?       0.1806  0.7923  ?       ?      6.9642  3.0341 ?              ?         
1 1 1 -20 14  20 o 8.1236  2.0577 0.5867  0.3172  0.4756  0.3414  1.2892  0.8584  6.5365  2.2026 9.7107  3.4764 -3.174165      4.115473  
1 1 1 -20 14  21 o 19.588  1.2223 3.9360  0.4300  3.6827  0.5014  4.6407  0.8362  18.748  1.3372 20.429  2.0465 -1.681604      2.444675  
1 1 1 -20 14  22 o 23.933  1.2820 6.5661  0.5851  7.6192  0.7724  5.1477  0.8964  26.693  1.4467 21.172  2.1169 5.521294       2.564027  
1 1 1 -20 14  23 o 15.043  3.8939 0.0000  0.0000  ?       ?       3.5845  1.1803  ?       ?      15.043  3.8939 ?              ?         
1 1 1 -20 14  24 o 18.613  2.2360 0.0000  0.0000  ?       ?       4.1302  0.8324  ?       ?      18.613  2.2360 ?              ?         
1 1 1 -20 14  25 o 26.842  1.5699 8.0424  0.8428  8.0424  0.8428  ?       ?       26.842  1.5699 ?       ?      ?              ?         
1 1 1 -20 15  1  o 35.991  1.6299 13.014  1.1154  14.627  1.9444  12.222  1.3618  37.448  2.5961 34.535  1.9716 2.913662       3.259874  
1 1 1 -20 15  2  o 22.395  1.9686 5.4751  0.8379  6.2558  1.0875  4.3349  1.3143  24.636  2.2073 20.155  3.2603 4.480541       3.937229  
1 1 1 -20 15  3  f 41.696  1.3944 17.834  1.1601  18.189  1.5972  17.437  1.6878  42.175  1.8935 41.216  2.0475 0.9586067      2.788811  
1 1 1 -20 15  4  o 48.718  1.5746 24.457  1.5286  24.170  2.0705  24.802  2.2663  48.463  2.1361 48.973  2.3138 -0.5099907     3.149127  
1 1 1 -20 15  5  o 52.188  1.6869 28.192  1.7593  29.669  2.5459  26.843  2.4339  53.498  2.3795 50.877  2.3919 2.621464       3.373888  
1 1 1 -20 15  6  f 46.802  1.5328 22.027  1.4152  26.121  2.2378  19.299  1.8268  50.300  2.2245 43.304  2.1093 6.996052       3.065544  
1 1 1 -20 15  7  o 21.172  1.2982 4.5324  0.5497  4.5324  0.5497  ?       ?       21.172  1.2982 ?       ?      ?              ?         
1 1 1 -20 15  8  o 21.258  1.4763 5.1923  0.5412  6.0422  0.6584  3.4221  0.9502  24.432  1.3474 18.084  2.6272 6.348303       2.952569  
1 1 1 -20 15  9  o 9.8178  1.9965 0.0724  0.3016  -0.1522 0.3140  2.7390  1.0819  4.0530  1.8286 15.583  3.5496 -11.52970      3.992927  
1 1 1 -20 15  10 o 39.021  1.3639 15.710  1.0613  16.182  1.4611  15.184  1.5442  39.692  1.8406 38.349  2.0134 1.342720       2.727863  
1 1 1 -20 15  11 o 48.514  2.1667 24.412  2.1023  24.412  2.1023  ?       ?       48.514  2.1667 ?       ?      ?              ?         
1 1 1 -20 15  12 f 8.1013  1.8971 0.1734  0.2655  0.0051  0.2806  1.6078  0.8192  4.3060  1.8390 11.897  3.3188 -7.590741      3.794280  
1 1 1 -20 15  13 o 23.292  1.9498 5.6725  0.8874  5.1336  1.1214  6.5753  1.4514  21.967  2.5525 24.616  2.9481 -2.648651      3.899566  
1 1 1 -20 15  14 o 41.688  1.4735 17.679  1.2089  21.659  1.9286  15.103  1.5516  45.398  2.1241 37.979  2.0427 7.418911       2.946907  
1 1 1 -20 15  15 o 20.128  2.1129 0.0000  0.0000  ?       ?       4.2929  0.8506  ?       ?      20.128  2.1129 ?              ?         
1 1 1 -20 15  16 o 28.175  1.2359 8.4695  0.6804  9.3152  0.9047  7.3679  1.0325  29.989  1.5084 26.361  1.9583 3.628384       2.471873  
1 1 1 -20 15  17 o 19.398  2.1840 0.0000  0.0000  ?       ?       4.0543  0.8473  ?       ?      19.398  2.1840 ?              ?         
1 1 1 -20 15  18 o 5.6108  1.7007 0.1505  0.2916  0.2478  0.3163  -0.4018 0.7533  5.4311  2.0788 5.7904  2.6922 -0.3593545     3.401364  
1 1 1 -20 15  19 o 7.3124  1.7703 0.6724  0.3238  0.8407  0.3415  -0.8213 1.0174  8.5715  2.0224 6.0532  2.9063 2.518381       3.540694  
1 1 1 -20 15  20 o 9.3140  3.2468 0.0000  0.0000  ?       ?       1.1503  0.7444  ?       ?      9.3140  3.2468 ?              ?         
1 1 1 -20 15  22 o 5.9960  2.0231 -0.5916 0.6961  -0.1028 0.8794  -1.4119 1.1392  6.3247  2.9284 5.6674  2.7923 0.6573730      4.046279  
1 1 1 -20 15  23 o 21.629  1.4006 5.5131  0.5616  7.6013  0.7937  3.4200  0.7947  26.463  1.4997 16.794  2.3659 9.669418       2.801205  
1 1 1 -20 15  24 o 25.059  1.3329 7.4094  0.6444  9.2128  0.9025  5.5335  0.9204  28.767  1.5686 21.351  2.1555 7.416353       2.665851  
1 1 1 -20 15  25 o 8.7164  3.7966 0.0000  0.0000  ?       ?       1.5966  1.2400  ?       ?      8.7164  3.7966 ?              ?         
1 1 1 -20 15  26 o 17.161  1.6530 3.3748  0.5673  3.3748  0.5673  ?       ?       17.161  1.6530 ?       ?      ?              ?         
1 1 1 -20 16  1  o 19.507  3.1102 0.0000  0.0000  ?       ?       4.0493  1.2134  ?       ?      19.507  3.1102 ?              ?         
1 1 1 -20 16  2  o 29.777  1.2585 8.8458  0.7278  12.331  1.1164  6.2694  0.9599  34.821  1.6030 24.733  1.9405 10.08820       2.517015  
1 1 1 -20 16  3  o 22.286  1.2627 5.4297  0.5150  6.2318  0.6452  4.0204  0.8552  24.825  1.2995 19.747  2.1653 5.078403       2.525304  
1 1 1 -20 16  4  o 52.758  1.7073 28.434  1.7834  32.366  2.7729  25.660  2.3289  55.758  2.4865 49.759  2.3402 5.999325       3.414572  
1 1 1 -20 16  5  o 57.994  1.8578 34.196  2.1147  40.479  3.4153  30.289  2.6930  62.067  2.7513 53.920  2.4972 8.147572       3.715584  
1 1 1 -20 16  6  o 12.513  1.7801 1.7138  0.3122  1.7367  0.3377  1.5787  0.8200  13.104  1.2884 11.922  3.3188 1.181426       3.560125  
1 1 1 -20 16  7  o 33.008  1.2695 11.232  0.8297  11.833  1.1178  10.494  1.2383  34.062  1.6408 31.954  1.9377 2.107998       2.539067  
1 1 1 -20 16  8  o 21.185  1.6087 4.4539  0.5448  4.3123  0.6057  5.0537  1.2465  20.589  1.4710 21.781  2.8614 -1.191706      3.217380  
1 1 1 -20 16  9  o 41.751  1.7406 18.721  1.4124  21.984  1.9179  14.853  2.0880  46.102  2.0800 37.400  2.7914 8.701515       3.481128  
1 1 1 -20 16  10 o 25.100  1.2238 6.6481  0.5837  7.1775  0.7389  5.7698  0.9518  26.577  1.3902 23.624  2.0145 2.953655       2.447632  
1 1 1 -20 16  11 o 21.778  2.0523 0.0000  0.0000  ?       ?       4.9340  0.8939  ?       ?      21.778  2.0523 ?              ?         
1 1 1 -20 16  12 f 26.643  2.0907 7.8490  1.0841  9.5362  1.5103  6.0557  1.5571  29.943  2.5220 23.343  3.3352 6.599070       4.181381  
1 1 1 -20 16  13 o 38.994  1.4159 15.571  1.0920  18.818  1.6950  13.267  1.4277  42.396  1.9990 35.593  2.0056 6.802933       2.831721  
1 1 1 -20 16  14 o 22.856  2.0304 0.0000  0.0000  ?       ?       5.5188  0.9281  ?       ?      22.856  2.0304 ?              ?         
1 1 1 -20 16  15 o 9.5236  3.3962 0.0000  0.0000  ?       ?       1.0330  0.8185  ?       ?      9.5236  3.3962 ?              ?         
1 1 1 -20 16  16 o 2.7256  1.3561 -0.7085 0.2910  -0.7085 0.2910  ?       ?       2.7256  1.3561 ?       ?      ?              ?         
1 1 1 -20 16  18 o 14.161  1.7250 3.2334  0.5552  4.9964  0.6834  -0.1877 0.9520  21.666  1.5772 6.6557  3.0683 15.01032       3.449915  
1 1 1 -20 16  19 o 12.849  2.9645 0.0000  0.0000  ?       ?       2.1126  0.7468  ?       ?      12.849  2.9645 ?              ?         
1 1 1 -20 16  20 o 4.0381  1.7908 -0.0446 0.2888  -0.0446 0.2888  ?       ?       4.0381  1.7908 ?       ?      ?              ?         
1 1 1 -20 16  21 o 7.0186  3.3033 0.0000  0.0000  ?       ?       -0.1477 1.2086  ?       ?      7.0186  3.3033 ?              ?         
1 1 1 -20 16  22 o 4.4825  1.4973 -0.2181 0.3098  -0.0294 0.3368  -1.2566 0.7901  4.3313  1.9259 4.6337  2.2932 -0.3023114     2.994585  
1 1 1 -20 16  23 o 19.003  1.8597 5.0258  0.5814  7.0671  0.7784  2.4509  0.8743  25.366  1.5344 12.641  3.3882 12.72551       3.719480  
1 1 1 -20 16  24 o 16.068  1.4120 2.1890  0.3637  1.7111  0.3961  4.7605  0.9188  12.439  1.5922 19.697  2.3323 -7.257651      2.823905  
1 1 1 -20 16  25 o 12.954  1.7960 3.2580  0.5656  4.2469  0.6529  0.2860  1.1319  19.218  1.6988 6.6911  3.1649 12.52671       3.592000  
1 1 1 -20 17  1  o 18.066  1.4110 3.6420  0.4291  3.9500  0.5023  2.8110  0.8252  19.754  1.2714 16.377  2.5193 3.376810       2.821929  
1 1 1 -20 17  2  o 22.724  2.0433 0.0000  0.0000  ?       ?       5.3253  0.9286  ?       ?      22.724  2.0433 ?              ?         
1 1 1 -20 17  3  o 38.417  1.3470 14.908  1.0259  17.778  1.5670  12.755  1.3572  41.610  1.8829 35.223  1.9266 6.387337       2.693923  
1 1 1 -20 17  4  o 21.516  1.3098 4.6908  0.5636  4.6908  0.5636  ?       ?       21.516  1.3098 ?       ?      ?              ?         
1 1 1 -20 17  5  f 12.687  1.7564 2.1861  0.3621  2.5714  0.4132  0.9130  0.7512  15.929  1.2971 9.4450  3.2645 6.484099       3.512727  
1 1 1 -20 17  6  o 13.634  2.0955 2.4723  0.4299  2.6906  0.4670  1.2578  1.1013  16.270  1.4351 10.998  3.9376 5.271082       4.190927  
1 1 1 -20 17  7  o 14.917  1.9718 2.4990  0.4189  2.5478  0.4576  2.2469  1.0399  15.832  1.4452 14.002  3.6693 1.829471       3.943657  
1 1 1 -20 17  8  o 42.675  1.4603 18.670  1.2401  21.109  1.8645  16.734  1.6607  45.150  2.0648 40.200  2.0655 4.950264       2.920575  
1 1 1 -20 17  9  o 32.189  1.5838 11.054  0.9026  11.322  1.0647  10.367  1.7015  33.251  1.6010 31.126  2.7333 2.125252       3.167631  
1 1 1 -20 17  10 o 18.586  1.4578 3.6724  0.4329  3.7278  0.4870  3.4640  0.9454  19.157  1.2711 18.015  2.6239 1.141661       2.915609  
1 1 1 -20 17  11 o 35.236  2.0474 13.537  1.4368  15.038  2.0525  12.094  2.0121  37.294  2.7517 33.178  3.0323 4.116207       4.094728  
1 1 1 -20 17  12 o 13.903  1.7853 2.9887  0.4368  3.9009  0.5112  0.5216  0.8407  19.544  1.3078 8.2622  3.3224 11.28144       3.570518  
1 1 1 -20 17  14 o 5.5292  1.6538 0.1315  0.2945  0.3103  0.3148  -1.1206 0.8330  5.7827  2.1018 5.2757  2.5538 0.5070014      3.307520  
1 1 1 -20 17  16 o 11.545  1.8191 1.2503  0.3045  1.1290  0.3267  2.0520  0.8397  10.359  1.5768 12.731  3.2787 -2.371823      3.638127  
1 1 1 -20 17  17 o 6.5040  1.7676 0.4392  0.3031  0.5735  0.3192  -0.7882 0.9649  7.0824  2.1031 5.9257  2.8415 1.156707       3.535122  
1 1 1 -20 17  18 f 5.2366  2.5134 0.0000  0.0000  ?       ?       -0.7014 0.7593  ?       ?      5.2366  2.5134 ?              ?         
1 1 1 -20 17  19 o 13.393  1.4623 1.9096  0.3917  1.9096  0.3917  ?       ?       13.393  1.4623 ?       ?      ?              ?         
1 1 1 -20 17  20 o 8.5448  2.5704 0.6355  0.7586  -0.1005 0.9383  2.0250  1.2892  6.4991  3.0151 10.591  4.1639 -4.091507      5.140890  
1 1 1 -20 17  21 o 7.1748  3.0623 0.0000  0.0000  ?       ?       0.5315  0.7772  ?       ?      7.1748  3.0623 ?              ?         
1 1 1 -20 17  22 o 20.302  3.1275 5.7338  1.2699  5.7338  1.2699  ?       ?       20.302  3.1275 ?       ?      ?              ?         
1 1 1 -20 17  23 o 7.9860  1.7137 0.9525  0.3425  1.1702  0.3796  -0.0025 0.7949  9.9198  1.9834 6.0522  2.7953 3.867583       3.427457  
1 1 1 -20 17  24 o 9.5913  1.8794 1.6017  0.4312  1.7886  0.4661  0.4913  1.1360  12.265  1.9000 6.9171  3.2434 5.348345       3.758891  
1 1 1 -20 18  1  o 37.312  1.7389 14.256  1.2976  14.256  1.2976  ?       ?       37.312  1.7389 ?       ?      ?              ?         
1 1 1 -20 18  2  f 35.821  2.0139 0.0000  0.0000  ?       ?       13.244  1.4428  ?       ?      35.821  2.0139 ?              ?         
1 1 1 -20 18  3  o 9.2547  1.7472 1.0832  0.2872  1.2049  0.3064  0.2004  0.8251  10.892  1.4065 7.6176  3.1989 3.274107       3.494454  
1 1 1 -20 18  4  o 11.813  1.7969 1.3389  0.2924  1.2853  0.3120  1.7254  0.8374  11.250  1.3866 12.376  3.3155 -1.125616      3.593785  
1 1 1 -20 18  5  o 20.239  1.6119 4.1861  0.5248  4.1259  0.5873  4.4252  1.1698  20.134  1.4584 20.345  2.8751 -0.2105923     3.223792  
1 1 1 -20 18  6  o 24.130  1.2089 5.5932  0.5331  5.0900  0.6248  6.9402  1.0221  22.366  1.3967 25.895  1.9735 -3.528982      2.417770  
1 1 1 -20 18  7  o 27.783  1.3574 8.2371  0.7222  10.624  1.0069  5.7078  1.0365  32.220  1.5626 23.345  2.2199 8.874418       2.714704  
1 1 1 -20 18  8  o 37.323  1.3701 14.474  1.0174  16.224  1.4458  12.758  1.4319  39.638  1.8237 35.008  2.0451 4.630032       2.740155  
1 1 1 -20 18  9  o 30.428  2.5812 9.9073  1.5708  9.9073  1.5708  ?       ?       30.428  2.5812 ?       ?      ?              ?         
1 1 1 -20 18  10 o 28.087  1.6406 7.6529  0.7144  7.2423  0.7839  9.6653  1.7354  26.568  1.4753 29.606  2.9308 -3.038013      3.281188  
1 1 1 -20 18  11 o 4.8843  2.4057 0.0000  0.0000  ?       ?       -1.5532 0.8303  ?       ?      4.8843  2.4057 ?              ?         
1 1 1 -20 18  12 o 12.783  1.8339 2.3230  0.3818  2.6797  0.4297  0.9843  0.8324  16.152  1.3302 9.4139  3.4181 6.738323       3.667762  
1 1 1 -20 18  13 o 14.551  1.8729 2.8110  0.3959  3.0760  0.4416  1.7264  0.8935  17.312  1.2755 11.790  3.5219 5.521914       3.745742  
1 1 1 -20 18  14 o 16.267  1.6880 3.3882  0.4085  3.7992  0.4703  2.1251  0.8244  19.249  1.2217 13.285  3.1472 5.964122       3.375947  
1 1 1 -20 18  15 o 11.547  1.7199 1.0600  0.2874  0.8521  0.3075  2.4961  0.8082  8.7730  1.8141 14.322  2.9226 -5.548753      3.439870  
1 1 1 -20 18  17 o 12.091  1.6864 1.2824  0.3161  1.0222  0.3447  2.6575  0.7922  9.5270  1.8757 14.654  2.8031 -5.127426      3.372757  
1 1 1 -20 18  18 o 5.8565  2.1635 0.3509  0.3349  0.3509  0.3349  ?       ?       5.8565  2.1635 ?       ?      ?              ?         
1 1 1 -20 18  19 o 13.762  2.5945 3.2003  0.8666  4.4470  1.1376  1.4764  1.3376  18.055  3.2704 9.4678  4.0286 8.587607       5.188951  
1 1 1 -20 18  20 o 12.547  1.5113 1.7079  0.3792  1.7079  0.3792  ?       ?       12.547  1.5113 ?       ?      ?              ?         
1 1 1 -20 18  21 o 18.324  1.7856 4.5284  0.5498  6.0126  0.7248  2.5169  0.8438  23.441  1.5460 13.208  3.2192 10.23327       3.571169  
1 1 1 -20 18  22 o 7.0792  1.7992 0.6805  0.3404  0.8205  0.3794  0.1032  0.7705  8.0355  2.2643 6.1228  2.7967 1.912638       3.598396  
1 1 1 -20 18  23 o 5.9764  2.8994 0.0000  0.0000  ?       ?       -0.3077 1.0875  ?       ?      5.9764  2.8994 ?              ?         
1 1 1 -20 19  2  o 13.032  1.1948 1.7216  0.3114  1.7216  0.3114  ?       ?       13.032  1.1948 ?       ?      ?              ?         
1 1 1 -20 19  3  o 11.231  1.9751 1.5002  0.3013  1.5466  0.3160  1.0359  0.9988  12.339  1.2805 10.122  3.7369 2.216506       3.950213  
1 1 1 -20 19  4  o 21.386  1.9553 5.5311  0.7061  7.3014  0.9205  3.0012  1.1005  26.637  1.7279 16.135  3.5082 10.50233       3.910686  
1 1 1 -20 19  5  o 18.285  1.2871 2.9908  0.3708  2.7374  0.4061  4.2624  0.9098  16.422  1.2363 20.147  2.2579 -3.724867      2.574225  
1 1 1 -20 19  6  o 19.219  2.7811 3.9847  1.0690  3.9847  1.0690  ?       ?       19.219  2.7811 ?       ?      ?              ?         
1 1 1 -20 19  7  o 45.948  1.5614 21.777  1.4186  25.668  2.2174  19.080  1.8457  49.305  2.2487 42.591  2.1668 6.714676       3.122708  
1 1 1 -20 19  8  o 22.210  2.5306 6.0414  1.0207  8.1808  1.4022  3.6305  1.4885  27.538  2.5459 16.881  4.3742 10.65702       5.061191  
1 1 1 -20 19  9  o 25.084  1.7479 7.5505  0.7061  8.3292  0.8213  5.3458  1.3820  28.468  1.4426 21.700  3.1843 6.767605       3.495849  
1 1 1 -20 19  10 o 18.926  1.4431 3.9296  0.4474  4.0409  0.5103  3.5598  0.9300  19.859  1.2847 17.992  2.5845 1.866789       2.886227  
1 1 1 -20 19  11 o 23.968  1.3748 6.3754  0.6229  7.4724  0.8140  4.8252  0.9676  26.844  1.5162 21.092  2.2938 5.751726       2.749623  
1 1 1 -20 19  12 o 21.214  1.2207 4.0031  0.4292  3.5158  0.4759  6.1246  0.9930  18.503  1.2861 23.925  2.0752 -5.421759      2.441440  
1 1 1 -20 19  13 o 31.809  1.6705 10.643  1.0628  10.643  1.0628  ?       ?       31.809  1.6705 ?       ?      ?              ?         
1 1 1 -20 19  14 o 9.0180  1.7634 1.1470  0.3427  1.3328  0.3685  -0.0458 0.9335  11.175  1.6485 6.8606  3.1177 4.314816       3.526757  
1 1 1 -20 19  15 o 17.080  2.5236 0.0000  0.0000  ?       ?       3.4375  0.8621  ?       ?      17.080  2.5236 ?              ?         
1 1 1 -20 19  16 o 10.788  1.4508 1.9072  0.3889  2.7779  0.4487  -0.7188 0.7793  16.255  1.3802 5.3215  2.5522 10.93357       2.901534  
1 1 1 -20 19  17 o 12.704  1.7199 1.4829  0.3226  1.2683  0.3482  2.7851  0.8576  10.830  1.6075 14.578  3.0410 -3.748308      3.439728  
1 1 1 -20 19  18 o 14.689  2.8603 3.2856  0.8341  2.7358  1.0270  4.3510  1.4296  13.402  3.7086 15.976  4.3556 -2.574111      5.720611  
1 1 1 -20 19  19 o 10.260  1.9056 1.3080  0.3339  1.2738  0.3656  1.4801  0.8201  10.720  1.7050 9.7996  3.4086 0.9207964      3.811267  
1 1 1 -20 19  20 o 18.374  2.5372 0.0000  0.0000  ?       ?       4.2336  0.9324  ?       ?      18.374  2.5372 ?              ?         
1 1 1 -20 19  22 o 5.1020  1.8054 -0.5214 0.3631  -0.6533 0.3849  0.5456  1.0948  3.2941  1.6230 6.9098  3.2254 -3.615705      3.610704  
1 1 1 -20 20  2  o 11.500  1.5632 2.1979  0.4112  2.9787  0.4583  -1.0238 0.9310  17.089  1.3410 5.9113  2.8241 11.17786       3.126333  
1 1 1 -20 20  3  o 41.321  1.4599 17.457  1.1913  21.122  1.8683  14.946  1.5465  44.869  2.0819 37.773  2.0471 7.095989       2.919743  
1 1 1 -20 20  4  o 22.083  1.3122 5.2924  0.5428  5.8592  0.6846  4.3327  0.8908  23.919  1.4311 20.247  2.1999 3.672594       2.624367  
1 1 1 -20 20  5  o 17.307  2.5575 0.0000  0.0000  ?       ?       3.2369  0.8853  ?       ?      17.307  2.5575 ?              ?         
1 1 1 -20 20  6  o 13.294  2.5106 2.0645  0.6745  2.5906  1.0633  1.7103  0.8724  14.619  3.6453 11.969  3.4532 2.650114       5.021217  
1 1 1 -20 20  7  o 14.223  2.4152 2.2013  0.3947  2.1703  0.4091  2.6196  1.5022  14.531  1.4076 13.915  4.6207 0.6168470      4.830379  
1 1 1 -20 20  8  o 18.539  1.3345 3.5303  0.4948  3.5303  0.4948  ?       ?       18.539  1.3345 ?       ?      ?              ?         
1 1 1 -20 20  9  o 23.190  2.3357 7.2543  0.7483  7.9334  0.8424  4.7149  1.6289  27.655  1.5230 18.724  4.4161 8.931009       4.671388  
1 1 1 -20 20  10 o 25.325  2.0894 0.0000  0.0000  ?       ?       6.8668  1.0583  ?       ?      25.325  2.0894 ?              ?         
1 1 1 -20 20  11 o 6.7543  1.9276 0.2604  0.2696  0.2124  0.2854  0.6581  0.8216  5.1574  1.9744 8.3512  3.3112 -3.193874      3.855158  
1 1 1 -20 20  12 o 38.049  1.8708 15.604  1.4237  15.604  1.4237  ?       ?       38.049  1.8708 ?       ?      ?              ?         
1 1 1 -20 20  13 o 26.693  1.7193 8.3896  0.8844  9.3910  1.1682  7.0448  1.3538  29.173  2.0022 24.213  2.7955 4.959972       3.438595  
1 1 1 -20 20  14 o 10.500  3.5155 0.0000  0.0000  ?       ?       1.5906  0.8696  ?       ?      10.500  3.5155 ?              ?         
1 1 1 -20 20  15 o 8.1916  3.3140 0.0000  0.0000  ?       ?       0.7512  0.8436  ?       ?      8.1916  3.3140 ?              ?         
1 1 1 -20 20  17 o 5.9352  2.1763 0.3759  0.3382  0.3759  0.3382  ?       ?       5.9352  2.1763 ?       ?      ?              ?         
1 1 1 -20 20  18 o 7.5356  1.8636 -0.0858 0.2849  -0.3697 0.3030  2.0803  0.8370  3.2832  1.5787 11.788  3.3763 -8.504720      3.727197  
1 1 1 -20 20  20 o 8.0768  1.6432 1.0153  0.3500  1.3054  0.3848  -0.3745 0.8422  10.534  1.8952 5.6193  2.6850 4.914910       3.286481  
1 1 1 -20 20  21 o 5.9728  1.7729 0.3784  0.3777  0.5915  0.4026  -1.1860 1.0908  6.6648  2.3813 5.2809  2.6273 1.383856       3.545853  
1 1 1 -20 21  1  o 5.1040  2.4541 0.0000  0.0000  ?       ?       -0.9142 0.7320  ?       ?      5.1040  2.4541 ?              ?         
1 1 1 -20 21  2  o 11.647  1.7929 1.6015  0.3059  1.6502  0.3319  1.3263  0.7889  12.695  1.3071 10.599  3.3390 2.095576       3.585709  
1 1 1 -20 21  3  o 38.085  1.3698 15.233  1.0404  16.899  1.5163  13.751  1.4303  40.092  1.8910 36.078  1.9822 4.013866       2.739534  
1 1 1 -20 21  5  o 9.2243  2.7189 0.7102  0.7806  0.7835  0.9157  0.5151  1.4934  8.9513  3.5122 9.4974  4.1513 -0.5460749     5.437770  
1 1 1 -20 21  6  f 8.7099  2.2009 0.4952  0.6560  -1.5974 1.1085  1.6229  0.8137  5.8812  2.8705 11.539  3.3370 -5.657520      4.401746  
1 1 1 -20 21  7  o 13.616  3.1994 0.0000  0.0000  ?       ?       2.2265  0.8574  ?       ?      13.616  3.1994 ?              ?         
1 1 1 -20 21  8  o 14.840  1.8359 3.0674  0.4169  3.5877  0.4804  1.4811  0.8389  18.692  1.2852 10.988  3.4395 7.703569       3.671762  
1 1 1 -20 21  9  o 22.150  1.7074 2.7252  0.3862  2.3917  0.3950  9.9315  1.8362  15.241  1.2958 29.060  3.1594 -13.81852      3.414842  
1 1 1 -20 21  10 o 21.180  2.2806 0.0000  0.0000  ?       ?       4.9908  0.9661  ?       ?      21.180  2.2806 ?              ?         
1 1 1 -20 21  11 o 14.825  2.0757 3.0009  0.4564  3.1771  0.5047  2.2106  1.0690  17.364  1.4534 12.286  3.8888 5.077860       4.151484  
1 1 1 -20 21  13 o 22.808  1.3807 5.9189  0.5776  6.2846  0.7083  5.1936  0.9976  24.374  1.4531 21.242  2.3481 3.132175       2.761357  
1 1 1 -20 21  14 f 7.1248  1.9360 0.5138  0.3044  0.5115  0.3258  0.5291  0.8538  6.6776  2.1501 7.5720  3.2202 -0.8943839     3.872006  
1 1 1 -20 21  15 o 12.583  2.4393 2.4464  1.0226  4.9545  1.2900  -1.7935 1.6773  18.551  3.6056 6.6145  3.2862 11.93687       4.878506  
1 1 1 -20 21  16 f 19.310  2.3317 0.0000  0.0000  ?       ?       4.4442  0.9005  ?       ?      19.310  2.3317 ?              ?         
1 1 1 -20 21  17 o 12.662  1.7896 2.6268  0.4179  3.1909  0.4815  0.9043  0.8413  17.236  1.3967 8.0877  3.2955 9.148357       3.579259  
1 1 1 -20 21  18 f 21.416  2.2971 0.0000  0.0000  ?       ?       5.6031  0.9839  ?       ?      21.416  2.2971 ?              ?         
1 1 1 -20 21  19 o 5.4187  1.8361 -0.1063 0.3327  -0.1225 0.3496  0.0492  1.0835  4.1203  1.8827 6.7171  3.1528 -2.596761      3.672167  
1 1 1 -20 21  20 o 5.3488  1.7222 0.1255  0.3598  0.2765  0.3825  -1.0343 1.0601  5.3704  2.2107 5.3271  2.6412 0.4324102E-01  3.444308  
1 1 1 -20 22  1  o 11.773  1.7138 2.1261  0.3571  2.5577  0.4001  0.4368  0.7916  15.789  1.2671 7.7579  3.1848 8.031141       3.427562  
1 1 1 -20 22  2  o 20.029  1.3546 4.5240  0.4814  4.9734  0.5828  3.5593  0.8539  21.991  1.3250 18.067  2.3631 3.923700       2.709217  
1 1 1 -20 22  3  o 19.337  2.5577 4.6845  0.9418  5.3441  1.2513  3.8225  1.4304  21.704  2.8827 16.970  4.2257 4.734116       5.115355  
1 1 1 -20 22  5  o 12.406  1.7898 2.0510  0.3468  2.2632  0.3870  1.1844  0.7820  14.838  1.3040 9.9746  3.3337 4.863427       3.579683  
1 1 1 -20 22  6  o 10.387  2.1419 1.2095  0.6588  -0.9222 1.0932  2.4255  0.8256  6.4512  3.0768 14.324  2.9807 -7.872497      4.283858  
1 1 1 -20 22  7  o 22.104  1.3281 5.0548  0.5871  5.0548  0.5871  ?       ?       22.104  1.3281 ?       ?      ?              ?         
1 1 1 -20 22  9  o 5.2522  2.6750 0.0000  0.0000  ?       ?       -4.3171 1.4917  ?       ?      5.2522  2.6750 ?              ?         
1 1 1 -20 22  10 o 14.083  1.9080 2.3595  0.3946  2.3340  0.4333  2.4833  0.9544  14.837  1.4602 13.328  3.5256 1.509095       3.816009  
1 1 1 -20 22  11 o 5.7780  1.5510 0.2744  0.2965  0.5609  0.3213  -1.3689 0.7696  6.9740  2.1177 4.5820  2.2665 2.392012       3.101906  
1 1 1 -20 22  12 o 29.618  1.6179 9.4113  0.9584  9.4113  0.9584  ?       ?       29.618  1.6179 ?       ?      ?              ?         
1 1 1 -20 22  13 o 10.540  3.8291 1.7959  1.0448  1.7959  1.0448  ?       ?       10.540  3.8291 ?       ?      ?              ?         
1 1 1 -20 22  14 f 15.381  1.8924 3.5728  0.4632  4.2831  0.5453  1.7301  0.8782  20.082  1.3576 10.679  3.5330 9.402726       3.784897  
1 1 1 -20 22  15 o 21.820  1.3947 5.1025  0.6086  5.1025  0.6086  ?       ?       21.820  1.3947 ?       ?      ?              ?         
1 1 1 -20 22  16 o 18.876  1.3773 3.8225  0.5199  3.8225  0.5199  ?       ?       18.876  1.3773 ?       ?      ?              ?         
1 1 1 -20 22  17 o 8.2972  3.3128 0.0000  0.0000  ?       ?       1.1300  0.8277  ?       ?      8.2972  3.3128 ?              ?         
1 1 1 -20 22  18 f 11.370  2.0244 1.9489  0.3953  2.0113  0.4259  1.5611  1.0617  13.488  1.5789 9.2521  3.7282 4.235408       4.048730  
1 1 1 -20 22  19 o 12.985  2.0569 2.8101  0.4770  3.0182  0.5355  2.0105  1.0496  16.264  1.6462 9.7067  3.7702 6.557196       4.113877  
1 1 1 -20 23  1  o 18.936  2.6134 4.6637  0.9297  5.0440  1.1836  4.0509  1.5022  20.927  2.8279 16.946  4.3959 3.980598       5.226881  
1 1 1 -20 23  3  o 15.095  1.3047 2.3583  0.3939  2.3583  0.3939  ?       ?       15.095  1.3047 ?       ?      ?              ?         
1 1 1 -20 23  4  o 15.834  2.9724 0.0000  0.0000  ?       ?       3.0489  0.9066  ?       ?      15.834  2.9724 ?              ?         
1 1 1 -20 23  5  o 18.162  1.4277 3.4630  0.5186  3.4630  0.5186  ?       ?       18.162  1.4277 ?       ?      ?              ?         
1 1 1 -20 23  6  o 7.6288  2.2391 0.4389  0.6249  -0.8318 1.1602  0.9583  0.7417  6.4803  3.1095 8.7772  3.2226 -2.296927      4.478136  
1 1 1 -20 23  7  o 13.791  1.3788 1.9989  0.3803  1.9989  0.3803  ?       ?       13.791  1.3788 ?       ?      ?              ?         
1 1 1 -20 23  8  o 20.868  1.5255 4.5794  0.5446  4.2421  0.6189  5.7370  1.1464  19.899  1.5550 21.837  2.6249 -1.937973      3.050973  
1 1 1 -20 23  9  o 9.0747  3.9850 0.0000  0.0000  ?       ?       0.9439  1.3893  ?       ?      9.0747  3.9850 ?              ?         
1 1 1 -20 23  10 o 21.857  2.1825 0.0000  0.0000  ?       ?       5.4132  0.9540  ?       ?      21.857  2.1825 ?              ?         
1 1 1 -20 23  12 o 12.495  2.7926 2.8149  0.8740  3.3062  1.0706  1.8330  1.5135  15.016  3.6051 9.9737  4.2658 5.041955       5.585160  
1 1 1 -20 23  13 o 21.263  1.4194 4.8465  0.6036  4.8465  0.6036  ?       ?       21.263  1.4194 ?       ?      ?              ?         
1 1 1 -20 23  14 o 11.942  1.4704 1.5431  0.3512  1.5431  0.3512  ?       ?       11.942  1.4704 ?       ?      ?              ?         
1 1 1 -20 23  15 o 12.730  1.6899 2.7535  0.4271  3.6080  0.5029  0.5414  0.8091  18.316  1.3728 7.1434  3.0884 11.17237       3.379817  
1 1 1 -20 23  16 o 21.861  2.0836 6.8316  0.7981  8.3583  1.0553  4.7915  1.2199  26.571  1.9858 17.151  3.6636 9.419706       4.167149  
1 1 1 -20 23  17 o 19.889  2.2507 5.8145  0.8194  9.9880  1.2473  2.6463  1.0867  28.371  2.1982 11.407  3.9281 16.96427       4.501325  
1 1 1 -20 24  1  o 20.270  1.2690 4.2826  0.5145  4.2826  0.5145  ?       ?       20.270  1.2690 ?       ?      ?              ?         
1 1 1 -20 24  2  o 18.321  1.2914 0.0000  0.0000  ?       ?       3.5060  0.4732  ?       ?      18.321  1.2914 ?              ?         
1 1 1 -20 24  3  o 5.4391  1.4749 0.1980  0.2786  0.5012  0.3000  -1.7066 0.7520  6.6399  2.0525 4.2383  2.1187 2.401577       2.949872  
1 1 1 -20 24  4  o 24.789  1.4800 6.3714  0.6657  11.310  1.0970  3.4925  0.8376  32.306  1.6979 17.273  2.4247 15.03304       2.960023  
1 1 1 -20 24  5  o 21.712  1.4211 4.9938  0.6171  4.9938  0.6171  ?       ?       21.712  1.4211 ?       ?      ?              ?         
1 1 1 -20 24  6  o 13.578  3.6029 0.0000  0.0000  ?       ?       2.5890  0.9948  ?       ?      13.578  3.6029 ?              ?         
1 1 1 -20 24  7  o 6.9583  3.0123 0.0000  0.0000  ?       ?       0.2846  0.7716  ?       ?      6.9583  3.0123 ?              ?         
1 1 1 -20 24  8  o 16.974  1.6707 3.5986  0.4506  3.8770  0.5267  2.8389  0.8702  19.154  1.3750 14.793  3.0454 4.360265       3.341419  
1 1 1 -20 24  9  o 19.345  1.8855 4.8787  0.6112  7.5360  0.8629  2.2027  0.8659  26.305  1.6401 12.384  3.3958 13.92069       3.771090  
1 1 1 -20 24  10 o 13.754  2.7070 3.5704  1.0110  4.8456  1.2457  1.1093  1.7306  18.526  3.4899 8.9819  4.1392 9.544150       5.414086  
1 1 1 -20 24  11 o 15.018  1.4394 2.4213  0.4324  2.4213  0.4324  ?       ?       15.018  1.4394 ?       ?      ?              ?         
1 1 1 -20 24  13 o 4.6592  1.6162 -0.3718 0.2911  -0.4077 0.3106  -0.1128 0.8337  3.2581  1.5741 6.0604  2.8233 -2.802232      3.232477  
1 1 1 -20 24  14 o 14.009  3.2557 0.0000  0.0000  ?       ?       2.9834  0.8956  ?       ?      14.009  3.2557 ?              ?         
1 1 1 -20 24  15 o 24.465  1.7258 7.0323  0.7470  6.5390  0.8681  8.4390  1.4659  23.999  1.8086 24.932  2.9399 -0.9330750     3.451662  
1 1 1 -20 24  16 o 20.734  2.1070 6.3346  0.7725  8.3018  1.0650  4.1501  1.1222  26.058  2.0434 15.411  3.6854 10.64698       4.213969  
1 1 1 -20 24  17 o 6.2842  1.9852 0.3261  0.3611  0.2586  0.3846  0.8286  1.0488  5.2993  2.2021 7.2691  3.3038 -1.969783      3.970446  
1 1 1 -20 25  2  o 20.631  1.3623 4.4690  0.5621  4.4690  0.5621  ?       ?       20.631  1.3623 ?       ?      ?              ?         
1 1 1 -20 25  3  o 14.498  1.3801 2.2127  0.4002  2.2127  0.4002  ?       ?       14.498  1.3801 ?       ?      ?              ?         
1 1 1 -20 25  4  o 30.538  1.7633 10.780  1.0628  13.457  1.6305  8.8020  1.4014  33.933  2.4025 27.143  2.5815 6.790882       3.526527  
1 1 1 -20 25  5  o 5.2537  1.4161 0.2172  0.2140  0.4133  0.3200  0.0585  0.2879  6.1214  2.1292 4.3860  1.8676 1.735401       2.832240  
1 1 1 -20 25  6  o 4.8134  2.3643 0.0000  0.0000  ?       ?       -1.0928 0.7807  ?       ?      4.8134  2.3643 ?              ?         
1 1 1 -20 25  7  o 8.4249  1.4872 1.0931  0.3209  1.4336  0.3502  -0.6877 0.8010  11.536  1.5179 5.3137  2.5579 6.222408       2.974403  
1 1 1 -20 25  8  f 6.5072  2.2450 -0.9392 0.8699  -1.4151 1.0795  -0.0578 1.4692  5.5009  2.7122 7.5134  3.5783 -2.012519      4.490030  
1 1 1 -20 25  10 o 11.487  1.7279 2.1506  0.3954  2.6304  0.4526  0.6039  0.8127  15.610  1.4498 7.3641  3.1370 8.245670       3.455791  
1 1 1 -20 25  11 o 15.048  1.7834 3.0301  0.4040  3.2161  0.4588  2.3886  0.8520  17.355  1.3218 12.742  3.3129 4.613052       3.566883  
1 1 1 -20 25  12 o 7.0158  3.0796 0.0000  0.0000  ?       ?       0.5560  0.8289  ?       ?      7.0158  3.0796 ?              ?         
1 1 1 -20 25  13 o 18.054  1.9652 4.4596  0.5720  4.7382  0.6732  3.7354  1.0851  20.637  1.6310 15.471  3.5759 5.166106       3.930307  
1 1 1 -20 25  14 o 17.710  2.1551 5.0047  0.6512  5.9702  0.8084  3.2207  1.0988  22.615  1.7873 12.804  3.9221 9.810965       4.310160  
1 1 1 -20 25  15 o 12.047  1.9101 2.6060  0.4607  2.9496  0.5134  1.1852  1.0440  16.143  1.5903 7.9523  3.4735 8.190338       3.820261  
1 1 1 -20 26  2  o 11.830  1.8323 1.3098  0.3319  1.0674  0.3606  2.6559  0.8495  9.6172  1.9425 14.043  3.1075 -4.425797      3.664662  
1 1 1 -20 26  3  o 3.9337  1.2555 -0.2006 0.2210  0.1071  0.3246  -0.4665 0.3017  4.7526  2.0016 3.1149  1.5162 1.637777       2.510979  
1 1 1 -20 26  5  o 15.985  0.9170 2.7083  0.2928  2.6196  0.4195  2.7925  0.4089  15.703  1.3359 16.268  1.2567 -0.5647602     1.834100  
1 1 1 -20 26  6  o 12.090  2.0227 2.3133  0.4100  1.3272  1.1343  2.4615  0.4398  9.0625  3.7749 15.117  1.4546 -6.054312      4.045501  
1 1 1 -20 26  9  o 4.9720  2.4303 0.0000  0.0000  ?       ?       -0.9062 0.8034  ?       ?      4.9720  2.4303 ?              ?         
1 1 1 -20 26  10 o 4.4418  2.2141 0.0000  0.0000  ?       ?       -1.3580 0.7934  ?       ?      4.4418  2.2141 ?              ?         
1 1 1 -20 26  11 o 7.9919  2.1471 0.6331  0.3434  0.4913  0.3674  1.6112  0.9649  6.4035  2.2762 9.5803  3.6414 -3.176810      4.294242  
1 1 1 -20 26  12 o 22.409  1.8070 6.8204  0.7591  7.7766  0.9948  5.4869  1.1747  25.520  1.9490 19.299  3.0434 6.221067       3.613984  
1 1 1 -20 26  13 o 15.402  2.0796 4.0882  0.5814  4.9464  0.6976  2.1364  1.0520  20.773  1.6792 10.030  3.8052 10.74292       4.159223  
1 1 1 -20 27  1  o 17.816  0.9707 3.1767  0.3344  4.4316  0.5652  2.5009  0.4148  20.333  1.3898 15.300  1.3555 5.033432       1.941422  
1 1 1 -20 27  2  f 19.272  1.3083 0.0000  0.0000  ?       ?       3.9527  0.5043  ?       ?      19.272  1.3083 ?              ?         
1 1 1 -20 27  3  f 9.2728  2.0140 1.0187  0.3630  1.0187  0.3630  ?       ?       9.2728  2.0140 ?       ?      ?              ?         
1 1 1 -20 27  4  o 9.4757  1.8508 1.3463  0.3650  0.5397  0.9689  1.4796  0.3940  7.4118  3.2844 11.540  1.7073 -4.127718      3.701619  
1 1 1 -20 27  5  o 4.9370  2.0511 0.1588  0.3335  0.1588  0.3335  ?       ?       4.9370  2.0511 ?       ?      ?              ?         
1 1 1 -20 27  6  o 6.4794  1.1768 0.2684  0.2449  -0.6973 0.3592  1.1073  0.3348  3.1395  1.5519 9.8194  1.7695 -6.679929      2.353615  
1 1 1 -20 27  7  o 3.8248  1.2662 -0.2114 0.2412  -0.2117 0.3340  -0.2111 0.3487  3.7790  1.7695 3.8706  1.8116 -0.9154558E-01 2.532453  
1 1 1 -20 27  8  o 9.6116  2.0958 0.0000  0.0000  ?       ?       1.1371  0.3917  ?       ?      9.6116  2.0958 ?              ?         
1 1 1 -20 27  9  o 11.361  1.5545 2.1939  0.4520  3.2239  0.5338  -0.4144 0.8495  17.099  1.5610 5.6221  2.6888 11.47734       3.109060  
1 1 1 -20 27  10 o 14.089  1.9793 3.3171  0.4963  3.8516  0.5828  1.9080  0.9464  18.435  1.5807 9.7436  3.6294 8.691606       3.958680  
1 1 1 -20 27  11 o 7.4751  1.5314 0.8650  0.3637  1.2981  0.3940  -1.6386 0.9472  10.300  1.9832 4.6505  2.3339 5.649159       3.062740  
1 1 1 -20 28  1  o 18.429  1.6606 3.2696  0.4259  5.7846  1.2328  2.9288  0.4538  20.400  3.0215 16.459  1.3786 3.941339       3.321137  
1 1 1 -20 28  2  o 14.226  1.0695 2.1918  0.3009  1.9735  0.3913  2.5075  0.4706  13.423  1.4575 15.030  1.5655 -1.607183      2.138998  
1 1 1 -20 28  3  o 5.6342  2.0876 0.3592  0.3123  0.3592  0.3123  ?       ?       5.6342  2.0876 ?       ?      ?              ?         
1 1 1 -20 28  4  f 21.182  0.9639 4.8461  0.4069  4.4158  0.5498  5.3673  0.6052  20.148  1.3644 22.216  1.3620 -2.068188      1.927873  
1 1 1 -20 28  5  o 14.951  1.0291 2.3990  0.3053  2.8286  0.4642  2.0713  0.4054  16.127  1.4391 13.775  1.4714 2.351996       2.058177  
1 1 1 -20 28  7  o 7.9961  1.9392 0.8804  0.3224  0.8487  0.3501  1.0569  0.8270  8.1431  2.1265 7.8491  3.2434 0.2939954      3.878357  
1 1 1 -20 28  8  o 9.5851  1.7167 1.5340  0.3648  1.7612  0.4035  0.5149  0.8544  12.444  1.6212 6.7267  3.0266 5.716884       3.433439  
1 1 1 -20 28  9  o 8.6078  1.4387 1.2505  0.3703  1.7717  0.4073  -1.2279 0.8883  12.457  1.6350 4.7582  2.3677 7.699230       2.877378  
1 1 1 -20 29  1  o 7.4976  2.1256 0.7096  0.3334  0.7096  0.3334  ?       ?       7.4976  2.1256 ?       ?      ?              ?         
1 1 1 -20 29  2  o 14.326  1.0747 2.1807  0.2962  3.2164  0.4743  1.5182  0.3793  17.108  1.3861 11.545  1.6427 5.562579       2.149393  
1 1 1 -20 29  3  o 18.525  0.9992 3.7869  0.3688  3.3683  0.5081  4.2529  0.5361  17.385  1.4614 19.666  1.3630 -2.281731      1.998361  
1 1 1 -20 29  4  o 12.371  1.4763 1.7060  0.3653  1.7060  0.3653  ?       ?       12.371  1.4763 ?       ?      ?              ?         
1 1 1 -20 29  5  o 11.602  1.4025 2.1984  0.4586  3.8193  0.5675  -0.8512 0.7784  18.442  1.5386 4.7612  2.3453 13.68091       2.804928  
1 1 1 -20 29  6  o 6.2697  1.9056 -0.6138 0.3582  -1.0851 0.3916  1.8024  0.8867  2.8681  1.4466 9.6713  3.5261 -6.803210      3.811273  
1 1 1 -19 -19 6  o 6.5415  1.1422 0.5462  0.1901  0.8782  0.2414  0.0050  0.3082  8.9385  1.3504 4.1444  1.8426 4.794065       2.284424  
1 1 1 -19 -19 7  o 11.353  1.1007 1.3717  0.2499  1.3717  0.2499  ?       ?       11.353  1.1007 ?       ?      ?              ?         
1 1 1 -19 -19 8  o 2.3839  1.1742 -0.3717 0.1973  -0.3717 0.1973  ?       ?       2.3839  1.1742 ?       ?      ?              ?         
1 1 1 -19 -19 9  o 3.4173  1.5993 0.0000  0.0000  ?       ?       -0.1764 0.2715  ?       ?      3.4173  1.5993 ?              ?         
1 1 1 -19 -19 10 o 8.4910  1.2110 0.7760  0.2057  0.7760  0.2057  ?       ?       8.4910  1.2110 ?       ?      ?              ?         
1 1 1 -19 -19 11 o 5.1278  1.7129 -0.2195 0.4512  -0.0002 0.7000  -0.3754 0.5901  5.5900  2.5975 4.6656  2.2336 0.9244337      3.425788  
1 1 1 -19 -19 12 o 6.0699  1.9086 0.2370  0.4538  0.6490  0.7384  -0.0132 0.5753  6.9204  2.9703 5.2194  2.3976 1.701023       3.817248  
1 1 1 -19 -19 13 o 4.4888  1.5557 -1.0142 0.5080  -2.3994 0.8382  -0.2103 0.6386  3.8954  1.9867 5.0823  2.3946 -1.186819      3.111428  
1 1 1 -19 -19 14 o 9.4789  2.2444 1.4929  0.5009  1.4796  0.7311  1.5047  0.6875  9.3411  3.2214 9.6167  3.1260 -0.2755384     4.488803  
1 1 1 -19 -19 15 o 4.6548  1.5974 -0.6956 0.4897  -1.6709 0.8213  -0.1576 0.6100  4.2452  2.1367 5.0644  2.3750 -0.8192225     3.194712  
1 1 1 -19 -19 16 o 4.0258  2.0256 -1.4740 0.7205  -1.4740 0.7205  ?       ?       4.0258  2.0256 ?       ?      ?              ?         
1 1 1 -19 -18 2  o 10.694  1.1594 1.3404  0.2351  1.5805  0.3239  1.0731  0.3417  11.991  1.3507 9.3960  1.8848 2.595200       2.318767  
1 1 1 -19 -18 3  o 6.1752  1.4679 0.4115  0.1877  0.3429  0.2136  0.6440  0.3931  5.4045  1.7413 6.9459  2.3636 -1.541422      2.935770  
1 1 1 -19 -18 4  o 6.4395  1.0649 0.5201  0.2031  0.9649  0.2462  -0.4299 0.3597  9.4066  1.3084 3.4724  1.6805 5.934158       2.129755  
1 1 1 -19 -18 5  o 6.5173  1.1562 0.5619  0.1857  0.8263  0.2277  0.0377  0.3206  8.7070  1.3078 4.3276  1.9071 4.379474       2.312391  
1 1 1 -19 -18 6  o 9.8267  1.2573 1.0352  0.2471  1.0352  0.2471  ?       ?       9.8267  1.2573 ?       ?      ?              ?         
1 1 1 -19 -18 7  o 3.4028  1.4678 0.0121  0.1819  0.0121  0.1819  ?       ?       3.4028  1.4678 ?       ?      ?              ?         
1 1 1 -19 -18 8  o 6.8267  1.4722 0.5245  0.1953  0.5245  0.1953  ?       ?       6.8267  1.4722 ?       ?      ?              ?         
1 1 1 -19 -18 9  o 3.4091  1.0799 -0.2023 0.1480  -0.3655 0.1782  0.1610  0.2658  2.2297  1.1000 4.5885  1.8587 -2.358761      2.159761  
1 1 1 -19 -18 10 o 5.7163  1.2520 0.3700  0.1512  0.3454  0.1847  0.4200  0.2630  5.4837  1.5913 5.9488  1.9334 -0.4651060     2.504051  
1 1 1 -19 -18 11 f 5.6314  1.6117 0.3665  0.1908  0.3665  0.1908  ?       ?       5.6314  1.6117 ?       ?      ?              ?         
1 1 1 -19 -18 12 o 3.1954  1.0290 -0.2595 0.1466  -0.4675 0.1825  0.1196  0.2463  2.0933  1.0460 4.2976  1.7724 -2.204391      2.058037  
1 1 1 -19 -18 13 o 8.0482  1.2334 0.6912  0.1985  0.6912  0.1985  ?       ?       8.0482  1.2334 ?       ?      ?              ?         
1 1 1 -19 -18 14 f 10.072  1.0863 1.0649  0.2188  1.0649  0.2188  ?       ?       10.072  1.0863 ?       ?      ?              ?         
1 1 1 -19 -18 15 o 3.8253  1.9339 -1.9419 0.7209  -1.9419 0.7209  ?       ?       3.8253  1.9339 ?       ?      ?              ?         
1 1 1 -19 -18 16 o 11.522  2.1573 1.9808  0.5152  1.6063  0.7353  2.3421  0.7222  10.080  3.2288 12.964  2.8618 -2.884036      4.314501  
1 1 1 -19 -18 17 f 6.1198  1.9340 0.2755  0.5041  -0.1518 0.7908  0.5681  0.6543  5.5773  2.6415 6.6623  2.8255 -1.085020      3.867988  
1 1 1 -19 -18 18 o 8.5476  2.1096 0.7257  0.4844  2.4631  0.8786  -0.0329 0.5806  11.909  3.4750 5.1862  2.3928 6.722914       4.219144  
1 1 1 -19 -18 19 o 5.4345  1.8245 -0.9097 0.5476  0.7819  0.8479  -2.1202 0.7173  7.2409  3.1465 3.6282  1.8480 3.612638       3.649055  
1 1 1 -19 -18 20 o 6.2722  2.0188 0.1711  0.5454  0.9326  0.8802  -0.3034 0.6948  7.4589  3.2230 5.0855  2.4320 2.373400       4.037613  
1 1 1 -19 -17 1  o 4.5470  1.7667 0.1976  0.2305  0.1976  0.2305  ?       ?       4.5470  1.7667 ?       ?      ?              ?         
1 1 1 -19 -17 2  o 3.0662  1.5028 0.0000  0.0000  ?       ?       -0.5153 0.3125  ?       ?      3.0662  1.5028 ?              ?         
1 1 1 -19 -17 3  o 10.233  0.9930 1.1304  0.1927  1.1226  0.2381  1.1451  0.3282  10.309  1.1550 10.156  1.6157 0.1528692      1.986074  
1 1 1 -19 -17 4  o 5.1830  1.7037 0.3064  0.2042  0.3064  0.2042  ?       ?       5.1830  1.7037 ?       ?      ?              ?         
1 1 1 -19 -17 5  o 4.5535  1.2690 0.1690  0.1678  0.1228  0.2161  0.2391  0.2662  4.1530  1.6784 4.9540  1.9039 -0.8010082     2.538076  
1 1 1 -19 -17 6  o 3.5245  1.6364 0.0000  0.0000  ?       ?       -0.1724 0.2771  ?       ?      3.5245  1.6364 ?              ?         
1 1 1 -19 -17 7  o 5.3012  1.0180 0.0605  0.1517  -0.3006 0.1871  0.7533  0.2591  2.4566  1.1952 8.1459  1.6482 -5.689232      2.035960  
1 1 1 -19 -17 8  o 2.7294  1.2810 -0.1625 0.1788  -0.1625 0.1788  ?       ?       2.7294  1.2810 ?       ?      ?              ?         
1 1 1 -19 -17 9  o 4.2234  1.2137 0.1112  0.1575  0.0784  0.2029  0.1609  0.2496  3.8886  1.6067 4.5582  1.8195 -0.6695426     2.427361  
1 1 1 -19 -17 10 f 7.2495  1.1622 0.5009  0.1543  0.3501  0.1806  0.9084  0.2968  5.5702  1.5595 8.9289  1.7236 -3.358637      2.324430  
1 1 1 -19 -17 11 o 8.3013  1.0838 0.8191  0.1617  0.9377  0.2002  0.5965  0.2743  9.4837  1.0556 7.1189  1.8933 2.364857       2.167684  
1 1 1 -19 -17 12 o 11.086  1.1087 1.2868  0.2458  1.2868  0.2458  ?       ?       11.086  1.1087 ?       ?      ?              ?         
1 1 1 -19 -17 13 o 10.887  1.2791 0.0000  0.0000  ?       ?       1.2597  0.2785  ?       ?      10.887  1.2791 ?              ?         
1 1 1 -19 -17 16 o 4.1219  1.5398 0.1572  0.1706  0.1572  0.1706  ?       ?       4.1219  1.5398 ?       ?      ?              ?         
1 1 1 -19 -17 17 o 2.3575  1.1890 0.0000  0.0000  ?       ?       -0.7862 0.2642  ?       ?      2.3575  1.1890 ?              ?         
1 1 1 -19 -17 18 o 4.7400  1.5103 0.0835  0.2300  -0.5480 0.7389  0.1513  0.2421  5.0564  2.4397 4.4236  1.7812 0.6328192      3.020663  
1 1 1 -19 -17 19 o 5.5346  1.8098 -0.5294 0.4713  0.6213  0.7757  -1.2029 0.5935  7.2264  3.0712 3.8427  1.9154 3.383696       3.619506  
1 1 1 -19 -17 20 o 9.7058  2.0664 1.5960  0.5274  0.6165  0.8487  2.2122  0.6732  6.9198  3.0691 12.492  2.7678 -5.572044      4.132847  
1 1 1 -19 -17 21 o 4.5922  1.6132 -1.1667 0.5744  -1.8314 0.9318  -0.7593 0.7295  4.4891  2.2629 4.6952  2.2998 -0.2060285     3.226431  
1 1 1 -19 -17 22 o 5.2014  1.7773 -0.4351 0.5430  -0.1802 0.8455  -0.6140 0.7084  5.6446  2.6954 4.7581  2.3173 0.8864336      3.554618  
1 1 1 -19 -16 1  o 6.8156  2.1147 0.0000  0.0000  ?       ?       0.5824  0.3181  ?       ?      6.8156  2.1147 ?              ?         
1 1 1 -19 -16 2  o 2.9478  0.9976 -0.3171 0.1739  -0.1286 0.2134  -0.6906 0.3003  3.1468  1.4514 2.7488  1.3691 0.3979707      1.995215  
1 1 1 -19 -16 3  o 7.7041  2.8138 0.0000  0.0000  ?       ?       0.7813  0.5648  ?       ?      7.7041  2.8138 ?              ?         
1 1 1 -19 -16 4  f 6.9798  1.8577 0.4162  0.3939  -0.1109 0.5245  1.0980  0.5965  5.0527  2.3077 8.9069  2.9118 -3.854186      3.715369  
1 1 1 -19 -16 5  o 5.0578  1.6632 -0.2220 0.4068  -0.2424 0.5823  -0.2026 0.5685  5.0495  2.3552 5.0661  2.3491 -0.1660061E-01 3.326408  
1 1 1 -19 -16 6  o 9.1705  2.8355 1.1351  0.5725  1.1351  0.5725  ?       ?       9.1705  2.8355 ?       ?      ?              ?         
1 1 1 -19 -16 7  o 6.9960  1.4354 0.5409  0.1939  0.5409  0.1939  ?       ?       6.9960  1.4354 ?       ?      ?              ?         
1 1 1 -19 -16 8  o 4.0844  1.7702 0.0000  0.0000  ?       ?       0.0185  0.2671  ?       ?      4.0844  1.7702 ?              ?         
1 1 1 -19 -16 9  o 12.202  1.1860 0.0000  0.0000  ?       ?       1.5602  0.2894  ?       ?      12.202  1.1860 ?              ?         
1 1 1 -19 -16 10 f 9.0968  0.9922 0.8551  0.1805  0.8551  0.1805  ?       ?       9.0968  0.9922 ?       ?      ?              ?         
1 1 1 -19 -16 11 o 4.8559  1.5358 0.2555  0.1668  0.2555  0.1668  ?       ?       4.8559  1.5358 ?       ?      ?              ?         
1 1 1 -19 -16 12 o 5.6823  1.2759 0.3886  0.2208  -2.1194 0.7610  0.6192  0.2308  3.9343  1.9890 7.4302  1.5987 -3.495885      2.551864  
1 1 1 -19 -16 13 o 11.664  0.8193 1.3723  0.1850  1.2320  0.2299  1.6305  0.3118  10.892  1.0552 12.436  1.2537 -1.544038      1.638660  
1 1 1 -19 -16 14 o 3.9702  1.4935 0.1371  0.1610  0.1371  0.1610  ?       ?       3.9702  1.4935 ?       ?      ?              ?         
1 1 1 -19 -16 15 o 10.377  0.8291 1.1449  0.1695  1.2968  0.2331  0.9742  0.2470  11.169  1.0435 9.5846  1.2888 1.583988       1.658233  
1 1 1 -19 -16 16 o 8.0741  0.9408 0.7176  0.1423  0.7654  0.1827  0.6438  0.2269  8.5685  1.0663 7.5796  1.5503 0.9888492      1.881604  
1 1 1 -19 -16 17 o 5.4745  0.8372 -0.0312 0.1408  -0.4896 0.1732  0.8598  0.2415  1.9798  0.9956 8.9693  1.3464 -6.989466      1.674494  
1 1 1 -19 -16 18 o 7.3314  1.0445 0.5746  0.1428  0.5099  0.1767  0.6961  0.2422  6.8084  1.3459 7.8544  1.5976 -1.045944      2.088956  
1 1 1 -19 -16 21 f 9.0691  2.2944 1.1242  0.5726  2.1073  0.8826  0.4098  0.7524  11.406  3.5195 6.7319  2.9446 4.674324       4.588809  
1 1 1 -19 -16 22 f 7.0085  1.9609 -0.4559 0.5216  1.9645  0.8544  -1.8943 0.6587  10.477  3.4847 3.5405  1.7993 6.936087       3.921818  
1 1 1 -19 -16 23 o 8.4843  2.4095 1.2685  0.6008  1.6821  1.0214  1.0496  0.7429  9.0159  3.6469 7.9528  3.1500 1.063158       4.818925  
1 1 1 -19 -16 24 o 6.9911  2.0467 0.4545  0.5944  -1.1545 0.9657  1.4361  0.7543  4.9932  2.4825 8.9890  3.2547 -3.995812      4.093350  
1 1 1 -19 -15 1  o 6.4196  1.9428 0.0000  0.0000  ?       ?       0.4834  0.2707  ?       ?      6.4196  1.9428 ?              ?         
1 1 1 -19 -15 2  o 5.9372  1.9144 0.0000  0.0000  ?       ?       0.4025  0.2582  ?       ?      5.9372  1.9144 ?              ?         
1 1 1 -19 -15 3  o 4.5350  1.6539 0.1977  0.1951  0.1977  0.1951  ?       ?       4.5350  1.6539 ?       ?      ?              ?         
1 1 1 -19 -15 4  o 3.5791  1.1143 -0.0566 0.1512  -0.1354 0.1900  0.0792  0.2495  2.9380  1.3607 4.2202  1.7650 -1.282248      2.228601  
1 1 1 -19 -15 5  o 12.269  0.8373 1.5395  0.1991  2.1563  0.3051  1.0822  0.2627  14.417  1.0583 10.121  1.2979 4.295341       1.674644  
1 1 1 -19 -15 6  o 3.9127  1.7140 0.0000  0.0000  ?       ?       -0.0108 0.2557  ?       ?      3.9127  1.7140 ?              ?         
1 1 1 -19 -15 8  f 10.950  0.7971 1.0424  0.1569  0.8109  0.1800  1.7757  0.3204  8.8683  1.0150 13.031  1.2293 -4.163095      1.594150  
1 1 1 -19 -15 9  o 6.6119  1.9409 0.3482  0.4066  0.4360  0.6856  0.3006  0.5050  7.0389  2.9336 6.1849  2.5421 0.8540883      3.881758  
1 1 1 -19 -15 10 o 15.996  1.6251 2.9926  0.4947  2.3663  0.7021  3.6104  0.6973  13.945  2.6139 18.048  1.9318 -4.103588      3.250241  
1 1 1 -19 -15 12 o 3.2152  1.0143 -0.0762 0.1274  -0.1363 0.1584  0.0342  0.2147  2.6225  1.2251 3.8079  1.6168 -1.185350      2.028578  
1 1 1 -19 -15 13 o 6.5729  1.0670 0.4450  0.1322  0.3629  0.1617  0.6109  0.2298  5.7400  1.4155 7.4058  1.5970 -1.665847      2.134043  
1 1 1 -19 -15 14 o 16.247  0.7581 2.6979  0.2445  3.1498  0.3719  2.3536  0.3246  17.431  1.0666 15.062  1.0774 2.368530       1.516111  
1 1 1 -19 -15 15 o 12.095  1.1908 0.0000  0.0000  ?       ?       1.5321  0.2881  ?       ?      12.095  1.1908 ?              ?         
1 1 1 -19 -15 16 o 3.2838  1.0451 -0.0675 0.1427  -0.0283 0.1816  -0.1306 0.2306  3.2541  1.4345 3.3135  1.5203 -0.5944061E-01 2.090236  
1 1 1 -19 -15 17 o 3.4489  1.0291 -0.1093 0.1363  -0.3222 0.1783  0.1903  0.2115  2.3324  1.1412 4.5654  1.7129 -2.233074      2.058217  
1 1 1 -19 -15 18 o 8.4704  1.1427 0.7508  0.1936  0.7508  0.1936  ?       ?       8.4704  1.1427 ?       ?      ?              ?         
1 1 1 -19 -15 19 o 3.7020  0.9701 -0.0335 0.1383  0.2848  0.1717  -0.6214 0.2334  5.0698  1.5500 2.3343  1.1672 2.735468       1.940280  
1 1 1 -19 -15 21 o 9.4006  1.3141 0.0000  0.0000  ?       ?       0.9451  0.2471  ?       ?      9.4006  1.3141 ?              ?         
1 1 1 -19 -15 22 o 5.0934  1.7970 0.0000  0.0000  ?       ?       0.2877  0.2286  ?       ?      5.0934  1.7970 ?              ?         
1 1 1 -19 -15 23 o 5.1177  1.7452 -0.6392 0.5091  -0.1226 0.8108  -0.9754 0.6541  5.9141  2.7664 4.3213  2.1283 1.592764       3.490383  
1 1 1 -19 -15 24 o 7.2492  2.1378 0.7764  0.5662  0.1046  0.9117  1.1981  0.7223  6.1314  2.8809 8.3670  3.1592 -2.235533      4.275504  
1 1 1 -19 -15 25 o 7.8473  3.3714 1.1182  0.9528  1.1182  0.9528  ?       ?       7.8473  3.3714 ?       ?      ?              ?         
1 1 1 -19 -14 1  o 9.6865  0.8984 1.0104  0.1671  1.0833  0.2143  0.8972  0.2671  10.222  1.0482 9.1512  1.4594 1.070546       1.796862  
1 1 1 -19 -14 2  o 9.1334  1.0902 0.8668  0.1991  0.8668  0.1991  ?       ?       9.1334  1.0902 ?       ?      ?              ?         
1 1 1 -19 -14 3  o 5.5001  1.8127 0.0000  0.0000  ?       ?       0.3277  0.2312  ?       ?      5.5001  1.8127 ?              ?         
1 1 1 -19 -14 4  o 9.9018  0.8624 1.0387  0.1658  1.1166  0.2159  0.9267  0.2588  10.416  1.0365 9.3872  1.3787 1.029119       1.724831  
1 1 1 -19 -14 6  f 14.562  0.7207 2.1766  0.2095  2.0752  0.2855  2.2948  0.3083  14.202  1.0052 14.922  1.0330 -0.7209015     1.441363  
1 1 1 -19 -14 7  o 15.606  0.9880 0.0000  0.0000  ?       ?       2.5058  0.3084  ?       ?      15.606  0.9880 ?              ?         
1 1 1 -19 -14 8  o 4.8393  1.5475 0.2494  0.1690  0.2494  0.1690  ?       ?       4.8393  1.5475 ?       ?      ?              ?         
1 1 1 -19 -14 9  o 19.358  1.1418 0.0000  0.0000  ?       ?       3.8879  0.4421  ?       ?      19.358  1.1418 ?              ?         
1 1 1 -19 -14 10 o 14.782  0.9993 0.0000  0.0000  ?       ?       2.2476  0.2954  ?       ?      14.782  0.9993 ?              ?         
1 1 1 -19 -14 11 f 6.4958  1.0119 0.4238  0.1369  0.1940  0.1777  0.7599  0.2149  4.4676  1.5833 8.5241  1.2604 -4.056473      2.023726  
1 1 1 -19 -14 12 o 7.8971  2.1037 0.7488  0.4516  0.7302  0.6840  0.7632  0.6012  7.8695  3.0462 7.9247  2.9022 -0.5512524E-01 4.207330  
1 1 1 -19 -14 13 o 12.540  1.9593 2.0549  0.4826  1.5385  0.7661  2.3945  0.6213  10.554  3.2835 14.525  2.1387 -3.970963      3.918611  
1 1 1 -19 -14 14 o 4.5250  0.9975 0.0590  0.1361  -0.2632 0.1811  0.4763  0.2061  2.5023  1.2074 6.5478  1.5881 -4.045499      1.995006  
1 1 1 -19 -14 15 o 5.5884  0.9633 0.3461  0.1330  0.5994  0.1740  -0.0099 0.2062  7.6097  1.1430 3.5671  1.5509 4.042543       1.926617  
1 1 1 -19 -14 16 o 15.371  1.1168 2.4432  0.3433  2.4432  0.3433  ?       ?       15.371  1.1168 ?       ?      ?              ?         
1 1 1 -19 -14 17 o 6.3247  1.6607 0.0000  0.0000  ?       ?       0.4490  0.2128  ?       ?      6.3247  1.6607 ?              ?         
1 1 1 -19 -14 18 o 3.7619  1.5526 0.0674  0.1891  0.0674  0.1891  ?       ?       3.7619  1.5526 ?       ?      ?              ?         
1 1 1 -19 -14 19 o 15.873  0.8565 2.4324  0.2603  3.4877  0.4547  1.9177  0.3176  18.206  1.2488 13.540  1.1727 4.666123       1.713054  
1 1 1 -19 -14 20 o 10.466  1.2053 0.0000  0.0000  ?       ?       1.1512  0.2523  ?       ?      10.466  1.2053 ?              ?         
1 1 1 -19 -14 21 o 8.7252  1.3994 0.0000  0.0000  ?       ?       0.8170  0.2442  ?       ?      8.7252  1.3994 ?              ?         
1 1 1 -19 -14 22 o 6.8051  1.0358 0.4953  0.1627  0.9848  0.2382  0.0666  0.2229  9.6453  1.2346 3.9648  1.6636 5.680470       2.071667  
1 1 1 -19 -14 23 o 9.1805  0.9327 0.9054  0.1709  0.9236  0.2509  0.8896  0.2333  9.2481  1.3567 9.1130  1.2801 0.1350260      1.865312  
1 1 1 -19 -14 24 o 8.1927  1.4301 1.1212  0.2611  -0.6676 0.8544  1.3054  0.2742  5.3210  2.5778 11.064  1.2390 -5.743390      2.860152  
1 1 1 -19 -14 25 o 6.8920  2.1411 0.5587  0.6051  -0.0698 0.9270  1.0254  0.7988  5.9750  2.8441 7.8090  3.2013 -1.834028      4.282228  
1 1 1 -19 -14 26 o 5.1424  2.4664 0.0000  0.0000  ?       ?       -0.3608 0.7280  ?       ?      5.1424  2.4664 ?              ?         
1 1 1 -19 -13 1  o 10.991  1.3392 0.0000  0.0000  ?       ?       1.2662  0.2944  ?       ?      10.991  1.3392 ?              ?         
1 1 1 -19 -13 2  o 10.484  0.8689 1.1798  0.1762  1.4095  0.2392  0.9073  0.2605  11.699  1.0223 9.2687  1.4053 2.430727       1.737808  
1 1 1 -19 -13 3  o 8.8113  0.9424 0.6887  0.1486  0.4913  0.1729  1.2465  0.2906  6.7358  1.3308 10.887  1.3347 -4.150985      1.884748  
1 1 1 -19 -13 4  o 15.308  0.8153 2.4170  0.2487  2.7181  0.3628  2.1501  0.3417  16.220  1.1184 14.397  1.1866 1.822886       1.630626  
1 1 1 -19 -13 5  f 16.375  0.7763 2.7609  0.2493  2.7484  0.3222  2.7794  0.3934  16.377  0.9836 16.372  1.2014 0.4880905E-02  1.552671  
1 1 1 -19 -13 6  o 4.5785  1.1259 0.2081  0.1258  0.2372  0.1589  0.1592  0.2058  4.7452  1.4993 4.4117  1.6802 0.3335447      2.251815  
1 1 1 -19 -13 7  o 11.479  0.7706 1.2824  0.1691  1.9693  0.2725  0.8516  0.2158  13.878  0.9816 9.0798  1.1881 4.798235       1.541158  
1 1 1 -19 -13 8  o 10.415  1.0974 0.0000  0.0000  ?       ?       1.1136  0.2286  ?       ?      10.415  1.0974 ?              ?         
1 1 1 -19 -13 9  o 2.4117  0.8192 -0.2211 0.1103  -0.2415 0.1397  -0.1875 0.1797  2.1180  1.0311 2.7054  1.2734 -0.5874176     1.638483  
1 1 1 -19 -13 10 o 20.770  0.7637 4.3740  0.3153  4.8592  0.4792  4.0038  0.4187  21.764  1.1010 19.775  1.0587 1.989687       1.527391  
1 1 1 -19 -13 11 o 7.7304  3.1290 0.5472  0.7526  0.5472  0.7526  ?       ?       7.7304  3.1290 ?       ?      ?              ?         
1 1 1 -19 -13 13 o 7.5445  0.9026 0.5820  0.1316  0.4886  0.1700  0.7218  0.2078  6.7491  1.3061 8.3400  1.2460 -1.590922      1.805127  
1 1 1 -19 -13 14 o 4.2303  1.6287 0.0000  0.0000  ?       ?       0.1395  0.1950  ?       ?      4.2303  1.6287 ?              ?         
1 1 1 -19 -13 15 o 8.3859  2.2064 0.7927  0.4896  1.1642  0.7831  0.5544  0.6272  9.4125  3.3254 7.3593  2.9008 2.053251       4.412824  
1 1 1 -19 -13 16 o 14.770  1.8178 2.3192  0.4982  3.6951  0.9020  1.7152  0.5976  17.673  2.5519 11.867  2.5896 5.805988       3.635678  
1 1 1 -19 -13 17 o 12.904  0.7278 1.6273  0.1828  1.2685  0.2307  2.2325  0.2997  11.088  1.0405 14.720  1.0179 -3.631673      1.455594  
1 1 1 -19 -13 19 o 10.558  0.8316 1.1048  0.1707  0.8196  0.2180  1.5566  0.2744  8.8608  1.2300 12.256  1.1195 -3.394702      1.663188  
1 1 1 -19 -13 20 o 9.6128  0.9108 0.9793  0.1741  1.0617  0.2419  0.8907  0.2508  10.067  1.2013 9.1585  1.3694 0.9085741      1.821635  
1 1 1 -19 -13 21 o 2.8175  0.9407 -0.2278 0.1426  -0.3481 0.2026  -0.1095 0.2008  2.5123  1.2263 3.1228  1.4269 -0.6105103     1.881475  
1 1 1 -19 -13 24 o 3.9369  1.6454 0.0000  0.0000  ?       ?       0.0721  0.2166  ?       ?      3.9369  1.6454 ?              ?         
1 1 1 -19 -13 25 o 7.3462  1.1591 0.5419  0.1775  1.0690  0.2961  0.2461  0.2218  9.8429  1.5041 4.8495  1.7641 4.993442       2.318279  
1 1 1 -19 -13 26 o 6.0048  2.7250 0.0000  0.0000  ?       ?       0.2115  0.7075  ?       ?      6.0048  2.7250 ?              ?         
1 1 1 -19 -13 27 o 5.3996  2.5378 0.0000  0.0000  ?       ?       -0.1318 0.7086  ?       ?      5.3996  2.5378 ?              ?         
1 1 1 -19 -12 1  o 5.2289  1.1761 0.2643  0.1326  0.2003  0.1612  0.3981  0.2331  4.4607  1.5137 5.9971  1.8003 -1.536357      2.352116  
1 1 1 -19 -12 3  o 13.127  0.9205 1.7545  0.2417  1.7545  0.2417  ?       ?       13.127  0.9205 ?       ?      ?              ?         
1 1 1 -19 -12 4  o 11.261  0.9469 1.2890  0.2132  1.2890  0.2132  ?       ?       11.261  0.9469 ?       ?      ?              ?         
1 1 1 -19 -12 5  o 19.075  1.0704 0.0000  0.0000  ?       ?       3.7096  0.4084  ?       ?      19.075  1.0704 ?              ?         
1 1 1 -19 -12 6  o 3.4531  1.3766 0.0672  0.1427  0.0672  0.1427  ?       ?       3.4531  1.3766 ?       ?      ?              ?         
1 1 1 -19 -12 7  o 14.546  0.7486 1.9912  0.2054  1.6999  0.2459  2.6640  0.3737  12.944  0.9499 16.147  1.1572 -3.203797      1.497112  
1 1 1 -19 -12 8  o 13.511  0.7305 1.8216  0.1932  1.6951  0.2457  2.0266  0.3128  12.925  0.9506 14.096  1.1095 -1.171060      1.461049  
1 1 1 -19 -12 9  o 21.644  0.7931 4.7600  0.3415  4.9702  0.5141  4.5940  0.4568  22.053  1.1657 21.236  1.0756 0.8170109      1.586108  
1 1 1 -19 -12 10 o 7.2383  0.8437 0.5366  0.1174  0.4130  0.1572  0.6926  0.1767  6.2305  1.3038 8.2461  1.0711 -2.015615      1.687366  
1 1 1 -19 -12 11 o 4.4969  1.0349 0.1716  0.1152  0.0466  0.1536  0.3322  0.1741  3.4260  1.4041 5.5679  1.5208 -2.141877      2.069826  
1 1 1 -19 -12 12 o 15.063  0.7208 2.3134  0.2152  2.3590  0.2877  2.2555  0.3243  15.249  0.9433 14.876  1.0901 0.3738861      1.441529  
1 1 1 -19 -12 13 o 7.3090  1.4749 0.6338  0.1688  0.6710  0.1756  0.1816  0.6119  8.1138  1.0822 6.5042  2.7441 1.609612       2.949792  
1 1 1 -19 -12 14 o 18.681  0.7557 3.5522  0.2820  3.4469  0.3871  3.6713  0.4116  18.392  1.0523 18.970  1.0850 -0.5779209     1.511478  
1 1 1 -19 -12 16 o 14.871  0.9925 2.2599  0.2952  2.2599  0.2952  ?       ?       14.871  0.9925 ?       ?      ?              ?         
1 1 1 -19 -12 17 o 8.3416  2.1222 0.6255  0.4979  1.5127  0.7740  -0.0007 0.6503  10.674  3.2963 6.0089  2.6737 4.665422       4.244342  
1 1 1 -19 -12 18 o 5.1724  1.5214 0.1843  0.2079  0.2297  0.2222  -0.1338 0.5884  4.8922  1.7670 5.4525  2.4772 -0.5603433     3.042845  
1 1 1 -19 -12 19 o 13.448  1.1124 1.8745  0.2992  1.8745  0.2992  ?       ?       13.448  1.1124 ?       ?      ?              ?         
1 1 1 -19 -12 20 o 4.2799  1.2089 0.0575  0.1710  0.2641  0.2443  -0.1408 0.2394  5.1753  1.8545 3.3846  1.5513 1.790684       2.417789  
1 1 1 -19 -12 21 o 12.258  1.2501 1.5750  0.3065  1.5750  0.3065  ?       ?       12.258  1.2501 ?       ?      ?              ?         
1 1 1 -19 -12 22 o 6.7249  1.1063 0.4431  0.1716  0.0912  0.2254  0.9286  0.2648  4.1234  1.6972 9.3265  1.4195 -5.203115      2.212612  
1 1 1 -19 -12 23 o 7.2704  1.6655 0.0000  0.0000  ?       ?       0.5993  0.2371  ?       ?      7.2704  1.6655 ?              ?         
1 1 1 -19 -12 24 o 7.4804  1.2335 0.6406  0.1835  0.4764  0.2519  0.8261  0.2677  6.3937  1.8591 8.5671  1.6216 -2.173438      2.466944  
1 1 1 -19 -12 25 o 10.495  1.4772 1.1977  0.3100  1.1977  0.3100  ?       ?       10.495  1.4772 ?       ?      ?              ?         
1 1 1 -19 -12 26 o 5.1453  1.8511 0.0000  0.0000  ?       ?       0.2873  0.2436  ?       ?      5.1453  1.8511 ?              ?         
1 1 1 -19 -12 27 o 5.8662  1.9449 0.0081  0.5786  -0.6031 1.0520  0.2731  0.6928  5.6725  2.7746 6.0600  2.7260 -0.3874788     3.889728  
1 1 1 -19 -12 28 o 10.044  2.5165 1.4965  0.6435  3.6055  1.1779  0.5994  0.7682  13.284  4.0591 6.8033  2.9756 6.480986       5.032906  
1 1 1 -19 -11 1  o 18.665  1.3787 3.6966  0.5112  3.9815  0.7790  3.4813  0.6774  19.244  2.0241 18.086  1.8727 1.158205       2.757490  
1 1 1 -19 -11 2  o 24.966  1.4579 5.9287  0.6857  4.4341  0.8213  9.3668  1.2457  20.388  2.0142 29.544  2.1082 -9.156189      2.915732  
1 1 1 -19 -11 3  o 13.738  0.6954 1.9188  0.1907  1.9498  0.2628  1.8844  0.2771  13.863  0.9479 13.614  1.0177 0.2493095      1.390800  
1 1 1 -19 -11 4  o 15.170  1.0368 0.0000  0.0000  ?       ?       2.3411  0.3146  ?       ?      15.170  1.0368 ?              ?         
1 1 1 -19 -11 5  o 20.604  0.7993 4.3300  0.3292  4.1247  0.4623  4.5410  0.4688  20.102  1.1498 21.107  1.1105 -1.004400      1.598542  
1 1 1 -19 -11 6  o 12.523  0.6679 1.5834  0.1657  1.9042  0.2426  1.3027  0.2269  13.719  0.8841 11.328  1.0013 2.390410       1.335744  
1 1 1 -19 -11 7  o 4.6229  1.0218 0.2185  0.1136  0.3163  0.1471  0.0743  0.1787  5.4452  1.3545 3.8006  1.5303 1.644694       2.043627  
1 1 1 -19 -11 8  o 11.486  0.9030 1.3347  0.2074  1.3347  0.2074  ?       ?       11.486  0.9030 ?       ?      ?              ?         
1 1 1 -19 -11 9  o 14.662  0.7078 2.0921  0.2031  2.7884  0.3252  1.6464  0.2601  16.586  0.9802 12.738  1.0212 3.848517       1.415500  
1 1 1 -19 -11 10 o 8.0533  0.8617 0.7020  0.1286  0.8374  0.1706  0.5238  0.1958  9.0944  0.9381 7.0123  1.4456 2.082190       1.723305  
1 1 1 -19 -11 11 o 14.410  1.1016 0.0000  0.0000  ?       ?       2.1130  0.3175  ?       ?      14.410  1.1016 ?              ?         
1 1 1 -19 -11 12 o 14.509  0.6968 2.1361  0.2022  2.1178  0.2879  2.1539  0.2840  14.446  0.9964 14.573  0.9742 -0.1274529     1.393572  
1 1 1 -19 -11 13 o 17.503  0.7528 3.1047  0.2629  3.3029  0.3887  2.9376  0.3569  18.012  1.0790 16.995  1.0500 1.017302       1.505559  
1 1 1 -19 -11 14 o 11.123  0.7822 1.1869  0.1664  0.7939  0.2109  1.8347  0.2707  8.8096  1.1969 13.436  1.0075 -4.626685      1.564435  
1 1 1 -19 -11 15 o 12.425  0.7434 1.5690  0.1844  1.4448  0.2559  1.7032  0.2660  11.909  1.0743 12.941  1.0277 -1.031343      1.486706  
1 1 1 -19 -11 16 o 18.889  0.7898 3.6286  0.2976  3.4891  0.4034  3.7951  0.4408  18.501  1.0901 19.277  1.1432 -0.7759113     1.579643  
1 1 1 -19 -11 18 o 3.8457  1.0497 -0.1112 0.1592  0.2925  0.2086  -0.6743 0.2464  5.2895  1.7220 2.4019  1.2010 2.887560       2.099388  
1 1 1 -19 -11 19 o 6.4946  1.9366 -0.0476 0.5225  -1.4635 0.8705  0.7495  0.6532  4.9392  2.4353 8.0501  3.0119 -3.110944      3.873283  
1 1 1 -19 -11 20 o 12.681  0.8697 1.4773  0.2061  0.9762  0.2492  2.5604  0.3664  9.6571  1.2903 15.704  1.1665 -6.047215      1.739393  
1 1 1 -19 -11 21 o 7.3583  1.6588 0.6026  0.2383  0.6026  0.2383  ?       ?       7.3583  1.6588 ?       ?      ?              ?         
1 1 1 -19 -11 22 o 4.8041  1.1241 -0.0082 0.1776  -0.4922 0.2420  0.5568  0.2615  2.6132  1.2874 6.9951  1.8430 -4.381861      2.248137  
1 1 1 -19 -11 23 o 8.2554  1.1753 0.7974  0.2188  1.4861  0.3084  0.0996  0.3105  11.859  1.3004 4.6514  1.9582 7.207957       2.350608  
1 1 1 -19 -11 24 o 8.0080  1.2494 0.7384  0.1959  0.8880  0.2763  0.5870  0.2778  8.9249  1.6062 7.0911  1.9143 1.833811       2.498888  
1 1 1 -19 -11 25 o 9.6978  1.1100 1.0351  0.2101  0.9330  0.2893  1.1490  0.3057  9.0972  1.6510 10.298  1.4842 -1.201294      2.220094  
1 1 1 -19 -11 26 o 14.970  3.8595 3.7072  1.1626  3.7072  1.1626  ?       ?       14.970  3.8595 ?       ?      ?              ?         
1 1 1 -19 -11 27 f 5.9616  2.0531 0.4153  0.2969  0.4153  0.2969  ?       ?       5.9616  2.0531 ?       ?      ?              ?         
1 1 1 -19 -11 28 o 10.547  2.6338 1.9203  0.6765  3.6507  1.2134  1.1400  0.8149  13.072  4.1437 8.0226  3.2523 5.049409       5.267620  
1 1 1 -19 -11 29 o 10.079  2.5108 2.0579  0.6554  1.9040  1.1940  2.1243  0.7841  8.9116  3.7995 11.246  3.2832 -2.334690      5.021536  
1 1 1 -19 -10 1  o 38.048  1.2292 15.129  0.9330  15.882  1.3809  14.497  1.2655  38.878  1.7759 37.219  1.7001 1.659393       2.458481  
1 1 1 -19 -10 2  o 4.6097  1.3871 0.2213  0.1383  0.2213  0.1383  ?       ?       4.6097  1.3871 ?       ?      ?              ?         
1 1 1 -19 -10 3  o 12.546  0.9659 0.0000  0.0000  ?       ?       1.5945  0.2424  ?       ?      12.546  0.9659 ?              ?         
1 1 1 -19 -10 4  o 25.620  1.1594 6.8792  0.5489  7.0319  0.6655  6.5543  0.9706  26.245  1.2678 24.996  1.9414 1.248901       2.318742  
1 1 1 -19 -10 5  o 4.8664  1.6462 -0.8556 0.4261  -0.3213 0.7103  -1.1561 0.5326  5.9285  2.7009 3.8043  1.8828 2.124133       3.292405  
1 1 1 -19 -10 6  o 13.849  1.6604 1.9967  0.4434  2.4817  0.7114  1.6886  0.5671  15.276  2.3285 12.422  2.3677 2.854311       3.320851  
1 1 1 -19 -10 7  o 1.9493  0.9713 -0.3932 0.1520  -0.3932 0.1520  ?       ?       1.9493  0.9713 ?       ?      ?              ?         
1 1 1 -19 -10 8  o 14.893  0.9438 0.0000  0.0000  ?       ?       2.2397  0.2811  ?       ?      14.893  0.9438 ?              ?         
1 1 1 -19 -10 9  o 8.2639  0.7653 0.6897  0.1255  0.6765  0.1669  0.7069  0.1905  8.1790  1.0202 8.3488  1.1409 -0.1698189     1.530521  
1 1 1 -19 -10 10 o 8.6404  1.0845 0.0000  0.0000  ?       ?       0.7563  0.1874  ?       ?      8.6404  1.0845 ?              ?         
1 1 1 -19 -10 11 o 9.4395  0.7605 0.8948  0.1429  0.7858  0.1927  1.0278  0.2128  8.8047  1.0944 10.074  1.0564 -1.269660      1.521051  
1 1 1 -19 -10 12 o 8.9096  0.8209 0.7967  0.1452  0.9423  0.2183  0.6811  0.1945  9.6344  1.1330 8.1847  1.1883 1.449734       1.641863  
1 1 1 -19 -10 13 o 25.090  1.5806 0.0000  0.0000  ?       ?       6.4906  0.7932  ?       ?      25.090  1.5806 ?              ?         
1 1 1 -19 -10 14 o 17.911  0.7712 3.2524  0.2760  3.0952  0.3811  3.4258  0.4002  17.456  1.0915 18.365  1.0896 -0.9092674     1.542306  
1 1 1 -19 -10 15 o 4.8981  1.1468 0.2035  0.1411  0.0528  0.1902  0.3877  0.2103  3.7819  1.5583 6.0144  1.6830 -2.232540      2.293658  
1 1 1 -19 -10 16 o 11.085  1.1433 0.0000  0.0000  ?       ?       1.2536  0.2535  ?       ?      11.085  1.1433 ?              ?         
1 1 1 -19 -10 17 o 18.096  1.0876 0.0000  0.0000  ?       ?       3.3374  0.3936  ?       ?      18.096  1.0876 ?              ?         
1 1 1 -19 -10 18 o 17.655  0.7967 3.1685  0.2807  2.9027  0.3842  3.4727  0.4111  16.860  1.1393 18.450  1.1140 -1.589560      1.593451  
1 1 1 -19 -10 19 o 22.307  0.9185 5.1116  0.4085  4.9066  0.5520  5.3596  0.6073  21.832  1.2642 22.781  1.3328 -0.9491806     1.836982  
1 1 1 -19 -10 20 o 13.399  2.2687 2.2471  0.5790  2.5099  0.9843  2.1081  0.7159  13.635  3.5681 13.163  2.8030 0.4725513      4.537481  
1 1 1 -19 -10 21 o 11.797  3.2894 0.0000  0.0000  ?       ?       1.8637  0.8049  ?       ?      11.797  3.2894 ?              ?         
1 1 1 -19 -10 22 f 14.423  1.2367 0.0000  0.0000  ?       ?       2.1711  0.3567  ?       ?      14.423  1.2367 ?              ?         
1 1 1 -19 -10 23 o 12.904  1.4066 1.7598  0.3630  1.7598  0.3630  ?       ?       12.904  1.4066 ?       ?      ?              ?         
1 1 1 -19 -10 24 o 14.762  0.9608 2.2975  0.2822  2.1584  0.3767  2.4752  0.4260  14.281  1.3189 15.242  1.3974 -0.9606943     1.921505  
1 1 1 -19 -10 25 o 3.9858  1.2344 -0.1583 0.2099  0.2000  0.2977  -0.5123 0.2959  4.9819  1.9875 2.9897  1.4645 1.992185       2.468787  
1 1 1 -19 -10 26 o 4.8748  1.2329 0.0740  0.2110  -0.6066 0.3358  0.5180  0.2713  3.1173  1.5355 6.6324  1.9294 -3.515098      2.465831  
1 1 1 -19 -10 27 o 5.1823  2.0900 0.2369  0.3340  0.2369  0.3340  ?       ?       5.1823  2.0900 ?       ?      ?              ?         
1 1 1 -19 -10 28 o 9.1127  1.3565 0.9585  0.2445  0.7245  0.3283  1.2497  0.3662  7.6935  2.0827 10.532  1.7385 -2.838399      2.712976  
1 1 1 -19 -10 29 o 10.244  2.4450 0.4482  0.6784  5.1667  1.4078  -0.9786 0.7742  15.855  4.3222 4.6326  2.2872 11.22202       4.890066  
1 1 1 -19 -9  1  o 4.0781  1.3956 0.1576  0.1370  0.1576  0.1370  ?       ?       4.0781  1.3956 ?       ?      ?              ?         
1 1 1 -19 -9  2  o 9.6397  0.6839 0.8606  0.1254  0.6972  0.1513  1.2184  0.2239  8.3092  0.9105 10.970  1.0207 -2.661166      1.367802  
1 1 1 -19 -9  3  o 11.621  0.6841 1.3644  0.1588  1.4555  0.2259  1.2753  0.2233  12.008  0.9405 11.234  0.9938 0.7740602      1.368279  
1 1 1 -19 -9  5  o 13.429  0.9753 0.0000  0.0000  ?       ?       1.8201  0.2619  ?       ?      13.429  0.9753 ?              ?         
1 1 1 -19 -9  6  o 22.661  0.8168 5.1368  0.3665  5.6497  0.5685  4.7719  0.4795  23.604  1.2042 21.717  1.1039 1.887009       1.633621  
1 1 1 -19 -9  7  o 20.604  1.5035 4.4428  0.6126  4.3203  0.9302  4.5366  0.8140  20.284  2.2931 20.925  1.9451 -0.6418304     3.006924  
1 1 1 -19 -9  8  o 13.297  1.7712 1.9494  0.5276  0.0865  0.7283  4.0065  0.7653  6.9250  2.9604 19.669  1.9455 -12.74383      3.542432  
1 1 1 -19 -9  9  o 20.644  0.7813 4.3083  0.3225  4.3900  0.4639  4.2319  0.4485  20.831  1.1135 20.456  1.0963 0.3748837      1.562672  
1 1 1 -19 -9  10 o 4.9365  2.4139 -1.3917 0.7946  -1.3917 0.7946  ?       ?       4.9365  2.4139 ?       ?      ?              ?         
1 1 1 -19 -9  12 o 15.333  1.0434 0.0000  0.0000  ?       ?       2.3759  0.3200  ?       ?      15.333  1.0434 ?              ?         
1 1 1 -19 -9  13 o 5.0145  1.6310 0.2508  0.1872  0.2508  0.1872  ?       ?       5.0145  1.6310 ?       ?      ?              ?         
1 1 1 -19 -9  14 o 13.941  0.8219 1.9668  0.2288  1.8959  0.3135  2.0476  0.3347  13.675  1.1463 14.206  1.1781 -0.5310497     1.643753  
1 1 1 -19 -9  15 o 11.301  1.1696 0.0000  0.0000  ?       ?       1.2974  0.2643  ?       ?      11.301  1.1696 ?              ?         
1 1 1 -19 -9  16 o 22.779  0.8795 5.2402  0.3986  5.8319  0.6019  4.7778  0.5320  23.909  1.2587 21.650  1.2287 2.258249       1.758977  
1 1 1 -19 -9  17 o 3.4792  1.5889 -0.1539 0.2486  -0.1539 0.2486  ?       ?       3.4792  1.5889 ?       ?      ?              ?         
1 1 1 -19 -9  18 f 21.025  0.8890 4.4614  0.3703  3.7253  0.4931  5.4135  0.5608  19.051  1.2941 22.999  1.2191 -3.947937      1.777930  
1 1 1 -19 -9  19 o 16.577  0.8793 2.6912  0.2845  3.4523  0.4684  2.2463  0.3582  18.340  1.2771 14.813  1.2090 3.526506       1.758569  
1 1 1 -19 -9  20 o 10.296  1.4845 0.0000  0.0000  ?       ?       1.1006  0.3057  ?       ?      10.296  1.4845 ?              ?         
1 1 1 -19 -9  21 o 8.1544  1.3322 0.7430  0.2120  0.7334  0.2840  0.7552  0.3188  8.1270  1.7951 8.1818  1.9690 -0.5479622E-01 2.664456  
1 1 1 -19 -9  22 o 22.345  1.7235 5.7849  0.7508  5.7112  1.1876  5.8339  0.9689  21.859  2.7165 22.831  2.1220 -0.9724770     3.447052  
1 1 1 -19 -9  23 o 3.9950  1.2512 -0.0618 0.2007  -0.1551 0.2794  0.0377  0.2885  3.6534  1.6752 4.3365  1.8589 -0.6831698     2.502340  
1 1 1 -19 -9  24 o 6.4232  1.4465 0.4406  0.2215  0.2261  0.3034  0.6858  0.3243  5.1782  2.0236 7.6681  2.0674 -2.489922      2.892976  
1 1 1 -19 -9  25 o 11.683  1.7426 0.0000  0.0000  ?       ?       1.5038  0.4072  ?       ?      11.683  1.7426 ?              ?         
1 1 1 -19 -9  26 o 7.9184  1.4892 0.7476  0.2415  0.8939  0.3544  0.6208  0.3301  8.6539  2.0721 7.1829  2.1395 1.470955       2.978440  
1 1 1 -19 -9  28 o 4.7878  1.3237 0.0183  0.2441  0.4926  0.3099  -0.7575 0.3963  6.3208  2.0986 3.2547  1.6140 3.066120       2.647443  
1 1 1 -19 -9  30 o 5.4751  1.8990 -0.5607 0.6613  -0.8374 1.2287  -0.4479 0.7846  5.7809  2.8607 5.1692  2.4982 0.6117024      3.797937  
1 1 1 -19 -8  1  o 4.3327  1.3286 0.1916  0.1260  0.1916  0.1260  ?       ?       4.3327  1.3286 ?       ?      ?              ?         
1 1 1 -19 -8  2  o 5.8230  1.2343 0.3570  0.1394  0.3570  0.1394  ?       ?       5.8230  1.2343 ?       ?      ?              ?         
1 1 1 -19 -8  3  o 8.7645  1.1062 0.0000  0.0000  ?       ?       0.7768  0.1939  ?       ?      8.7645  1.1062 ?              ?         
1 1 1 -19 -8  4  o 18.412  0.7311 3.3983  0.2682  3.6777  0.4010  3.1721  0.3608  19.089  1.0504 17.734  1.0173 1.355688       1.462274  
1 1 1 -19 -8  5  o 16.450  0.6931 2.7261  0.2276  2.7175  0.3122  2.7359  0.3325  16.426  0.9504 16.474  1.0092 -0.4799843E-01 1.386274  
1 1 1 -19 -8  6  o 12.786  0.6554 1.5952  0.1645  1.3941  0.2095  1.9188  0.2657  11.770  0.8898 13.801  0.9627 -2.031097      1.310867  
1 1 1 -19 -8  7  o 19.644  1.0849 3.8949  0.4262  3.8949  0.4262  ?       ?       19.644  1.0849 ?       ?      ?              ?         
1 1 1 -19 -8  9  o 16.664  1.2513 3.0254  0.3284  3.1548  0.3702  2.5478  0.7112  17.685  1.0467 15.642  2.2732 2.042096       2.502642  
1 1 1 -19 -8  10 o 8.6190  2.0342 -0.0972 0.5156  1.8370  0.8931  -1.0641 0.6315  12.741  3.4289 4.4971  2.1898 8.243780       4.068482  
1 1 1 -19 -8  11 o 28.523  1.0111 8.0117  0.5655  9.5955  0.9170  7.0395  0.7184  30.707  1.4931 26.339  1.3638 4.367971       2.022241  
1 1 1 -19 -8  12 o 9.1169  3.0193 0.0000  0.0000  ?       ?       0.8697  0.6414  ?       ?      9.1169  3.0193 ?              ?         
1 1 1 -19 -8  14 f 19.205  0.8300 3.7376  0.3186  3.5921  0.4507  3.8828  0.4505  18.826  1.1969 19.583  1.1501 -0.7569351     1.659932  
1 1 1 -19 -8  15 o 16.088  0.9026 2.6194  0.2895  2.5067  0.3917  2.7552  0.4299  15.714  1.2463 16.462  1.3058 -0.7484579     1.805132  
1 1 1 -19 -8  16 o 10.157  1.0286 1.0070  0.2042  0.8165  0.2587  1.3223  0.3327  8.9395  1.4467 11.374  1.4626 -2.434427      2.057241  
1 1 1 -19 -8  17 o 12.671  1.2453 1.6351  0.3156  1.6351  0.3156  ?       ?       12.671  1.2453 ?       ?      ?              ?         
1 1 1 -19 -8  18 o 28.378  1.0097 8.1491  0.5667  9.1013  0.8846  7.4863  0.7380  29.730  1.4877 27.025  1.3654 2.705048       2.019312  
1 1 1 -19 -8  19 o 8.7439  1.9226 0.0000  0.0000  ?       ?       0.8362  0.3271  ?       ?      8.7439  1.9226 ?              ?         
1 1 1 -19 -8  20 o 17.590  1.2424 3.1713  0.4371  3.1713  0.4371  ?       ?       17.590  1.2424 ?       ?      ?              ?         
1 1 1 -19 -8  21 o 16.447  1.2322 0.0000  0.0000  ?       ?       2.7760  0.4053  ?       ?      16.447  1.2322 ?              ?         
1 1 1 -19 -8  22 f 2.8795  1.4365 0.0000  0.0000  ?       ?       -0.8395 0.3372  ?       ?      2.8795  1.4365 ?              ?         
1 1 1 -19 -8  23 o 12.709  2.3594 1.9834  0.5754  2.8778  1.0375  1.5861  0.6915  14.363  3.6125 11.055  3.0360 3.307230       4.718860  
1 1 1 -19 -8  24 o 8.2413  1.1122 0.5881  0.2462  -0.3433 0.3301  1.7569  0.3698  3.5815  1.7011 12.901  1.4331 -9.319689      2.224303  
1 1 1 -19 -8  25 o 13.858  1.0284 2.0166  0.2813  2.5248  0.4252  1.6208  0.3752  15.432  1.3777 12.285  1.5273 3.147185       2.056837  
1 1 1 -19 -8  26 o 5.1619  2.1908 0.0000  0.0000  ?       ?       0.1322  0.3938  ?       ?      5.1619  2.1908 ?              ?         
1 1 1 -19 -8  27 o 4.2619  1.3446 -0.1185 0.2442  -0.3738 0.3411  0.1497  0.3497  3.5401  1.6956 4.9837  2.0872 -1.443570      2.689144  
1 1 1 -19 -8  28 o 9.0827  2.3232 0.0000  0.0000  ?       ?       1.0424  0.4237  ?       ?      9.0827  2.3232 ?              ?         
1 1 1 -19 -8  29 o 5.4987  2.1675 0.0000  0.0000  ?       ?       0.2931  0.3502  ?       ?      5.4987  2.1675 ?              ?         
1 1 1 -19 -8  30 o 8.9979  1.5072 1.0248  0.2676  0.9078  0.3688  1.1548  0.3889  8.3944  2.1783 9.6013  2.0837 -1.206904      3.014480  
1 1 1 -19 -7  1  o 17.357  0.7781 3.0393  0.2679  3.0080  0.3558  3.0803  0.4070  17.265  1.0304 17.450  1.1663 -0.1842194     1.556239  
1 1 1 -19 -7  2  o 2.0591  1.0247 0.0000  0.0000  ?       ?       -0.4213 0.1665  ?       ?      2.0591  1.0247 ?              ?         
1 1 1 -19 -7  4  o 14.049  0.6429 1.9864  0.1806  1.9163  0.2541  2.0578  0.2567  13.797  0.9210 14.300  0.8974 -0.5027723     1.285897  
1 1 1 -19 -7  5  o 21.587  0.7827 4.7022  0.3367  4.6999  0.4980  4.7041  0.4569  21.574  1.1542 21.600  1.0577 -0.2658653E-01 1.565495  
1 1 1 -19 -7  6  o 33.391  1.4998 0.0000  0.0000  ?       ?       11.326  1.0016  ?       ?      33.391  1.4998 ?              ?         
1 1 1 -19 -7  7  o 20.189  0.7772 4.0369  0.3108  3.5854  0.4068  4.6704  0.4818  18.860  1.0784 21.519  1.1195 -2.658873      1.554423  
1 1 1 -19 -7  8  o 28.531  0.9984 8.1396  0.5658  7.2273  0.7504  9.3421  0.8615  26.704  1.4050 30.357  1.4190 -3.652699      1.996839  
1 1 1 -19 -7  10 o 15.835  1.0537 0.0000  0.0000  ?       ?       2.5270  0.3337  ?       ?      15.835  1.0537 ?              ?         
1 1 1 -19 -7  11 o 18.047  1.9241 3.6592  0.6367  2.6172  0.9738  4.4373  0.8415  15.338  3.2711 20.757  2.0270 -5.418677      3.848249  
1 1 1 -19 -7  12 o 9.9667  2.1693 0.6862  0.5695  2.1041  0.8955  -0.2764 0.7379  13.686  3.3043 6.2471  2.8116 7.439107       4.338646  
1 1 1 -19 -7  13 o 12.669  1.2728 0.0000  0.0000  ?       ?       1.6260  0.3225  ?       ?      12.669  1.2728 ?              ?         
1 1 1 -19 -7  14 o 15.961  0.8618 2.5567  0.2739  2.8909  0.4078  2.2818  0.3698  16.905  1.2061 15.016  1.2313 1.889678       1.723615  
1 1 1 -19 -7  15 o 11.302  1.3638 1.2972  0.3083  1.2972  0.3083  ?       ?       11.302  1.3638 ?       ?      ?              ?         
1 1 1 -19 -7  16 o 5.7479  1.1682 0.1708  0.2039  0.7344  0.2823  -0.4438 0.2949  8.2989  1.7551 3.1969  1.5421 5.102031       2.336363  
1 1 1 -19 -7  17 o 17.920  0.9856 3.2730  0.3532  3.2683  0.4934  3.2780  0.5057  17.911  1.3774 17.930  1.4102 -0.1856041E-01 1.971298  
1 1 1 -19 -7  18 o 5.6990  1.2406 0.1560  0.2094  0.7001  0.3017  -0.3496 0.2908  8.0498  1.9020 3.3482  1.5934 4.701518       2.481240  
1 1 1 -19 -7  19 o 19.910  0.8993 3.9181  0.3516  3.0914  0.4558  5.1330  0.5525  17.387  1.3108 22.434  1.2315 -5.046545      1.798525  
1 1 1 -19 -7  20 o 8.1084  1.3440 0.7502  0.2277  1.0180  0.3011  0.3919  0.3482  9.9159  1.5181 6.3009  2.2183 3.615013       2.688046  
1 1 1 -19 -7  21 o 19.808  1.3080 4.0323  0.5182  4.0323  0.5182  ?       ?       19.808  1.3080 ?       ?      ?              ?         
1 1 1 -19 -7  22 o 3.7967  1.2506 -0.2599 0.2295  -0.2725 0.3049  -0.2434 0.3485  3.6006  1.6869 3.9928  1.8467 -0.3921850     2.501153  
1 1 1 -19 -7  24 o 14.255  1.7137 2.2557  0.3649  2.1735  0.4028  2.6325  0.8625  14.335  1.4048 14.174  3.1263 0.1611786      3.427414  
1 1 1 -19 -7  25 o 8.2280  1.4513 0.7496  0.2446  0.4792  0.3227  1.1148  0.3750  6.5335  2.1415 9.9225  1.9595 -3.388945      2.902647  
1 1 1 -19 -7  26 o 10.539  1.7060 1.2190  0.3596  1.2190  0.3596  ?       ?       10.539  1.7060 ?       ?      ?              ?         
1 1 1 -19 -7  27 o 13.860  1.2172 2.0063  0.3276  1.5361  0.4127  2.8076  0.5387  11.761  1.7544 15.959  1.6877 -4.198485      2.434388  
1 1 1 -19 -7  28 o 3.2791  1.6070 -0.5929 0.3572  -0.5929 0.3572  ?       ?       3.2791  1.6070 ?       ?      ?              ?         
1 1 1 -19 -7  30 f 3.1787  1.5715 -0.6692 0.3687  -0.6692 0.3687  ?       ?       3.1787  1.5715 ?       ?      ?              ?         
1 1 1 -19 -7  31 o 5.9590  2.9582 -0.8009 1.3457  -0.8009 1.3457  ?       ?       5.9590  2.9582 ?       ?      ?              ?         
1 1 1 -19 -6  1  o 2.6228  1.2274 0.0000  0.0000  ?       ?       -0.1547 0.1598  ?       ?      2.6228  1.2274 ?              ?         
1 1 1 -19 -6  2  o 7.8600  0.8089 0.5932  0.1201  0.4349  0.1511  0.8649  0.1980  6.4581  1.2146 9.2619  1.0688 -2.803806      1.617876  
1 1 1 -19 -6  3  o 14.942  0.7436 2.2440  0.2219  2.1477  0.3044  2.3534  0.3242  14.602  1.0423 15.283  1.0608 -0.6813974     1.487209  
1 1 1 -19 -6  4  o 32.178  1.0598 10.440  0.6787  11.166  1.0229  9.8698  0.9071  33.156  1.5426 31.199  1.4537 1.957193       2.119649  
1 1 1 -19 -6  5  o 38.106  1.1994 14.763  0.9128  14.202  1.2514  15.401  1.3344  37.343  1.6755 38.870  1.7165 -1.527222      2.398707  
1 1 1 -19 -6  6  o 23.389  0.8401 5.4976  0.3905  5.7184  0.5912  5.3267  0.5200  23.794  1.2424 22.984  1.1313 0.8097591      1.680259  
1 1 1 -19 -6  7  o 24.354  0.8839 5.9895  0.4298  5.5247  0.6008  6.4763  0.6150  23.380  1.2850 25.328  1.2140 -1.947952      1.767782  
1 1 1 -19 -6  8  o 8.2409  1.0045 0.6956  0.1607  0.8243  0.2358  0.5838  0.2197  9.0295  1.3056 7.4522  1.5269 1.577337       2.008973  
1 1 1 -19 -6  9  o 9.9289  1.3068 0.0000  0.0000  ?       ?       0.9968  0.2595  ?       ?      9.9289  1.3068 ?              ?         
1 1 1 -19 -6  10 o 13.230  1.0775 1.7635  0.2851  1.7635  0.2851  ?       ?       13.230  1.0775 ?       ?      ?              ?         
1 1 1 -19 -6  11 o 22.796  1.2323 0.0000  0.0000  ?       ?       5.2484  0.5618  ?       ?      22.796  1.2323 ?              ?         
1 1 1 -19 -6  12 o 23.940  1.0469 5.8474  0.4980  6.2160  0.6818  5.4256  0.7293  24.777  1.3758 23.103  1.5784 1.674013       2.093878  
1 1 1 -19 -6  13 o 23.925  1.6364 5.9817  0.7741  5.0271  1.1029  6.9085  1.0867  21.953  2.5119 25.898  2.0981 -3.944469      3.272891  
1 1 1 -19 -6  14 o 10.792  1.0310 1.1855  0.2220  1.1440  0.3221  1.2231  0.3063  10.605  1.5188 10.980  1.3947 -0.3749838     2.062045  
1 1 1 -19 -6  15 o 10.282  1.2115 1.1194  0.2300  0.5395  0.3104  1.8260  0.3426  7.1386  2.0598 13.426  1.2760 -6.286953      2.423062  
1 1 1 -19 -6  17 o 18.697  0.8973 3.3529  0.3261  2.6028  0.4104  4.6377  0.5371  16.013  1.2816 21.381  1.2561 -5.367832      1.794527  
1 1 1 -19 -6  18 o 19.064  1.0538 3.3722  0.3774  2.7874  0.4491  4.7762  0.6959  16.547  1.3572 21.581  1.6124 -5.034119      2.107537  
1 1 1 -19 -6  19 o 14.422  1.2891 2.1192  0.3718  2.1192  0.3718  ?       ?       14.422  1.2891 ?       ?      ?              ?         
1 1 1 -19 -6  20 o 23.284  1.3498 0.0000  0.0000  ?       ?       5.5532  0.6286  ?       ?      23.284  1.3498 ?              ?         
1 1 1 -19 -6  22 o 30.544  1.1472 9.7034  0.6993  8.8706  0.9655  10.622  1.0142  29.142  1.6566 31.945  1.5873 -2.803558      2.294309  
1 1 1 -19 -6  23 o 11.518  1.5744 1.3929  0.3627  1.3929  0.3627  ?       ?       11.518  1.5744 ?       ?      ?              ?         
1 1 1 -19 -6  24 o 7.9178  2.3527 0.4965  0.6117  1.0077  1.0198  0.2092  0.7646  9.0234  3.6464 6.8122  2.9741 2.211188       4.705493  
1 1 1 -19 -6  25 o 9.2485  1.4266 1.0392  0.2747  1.5217  0.3724  0.4631  0.4069  11.935  1.5601 6.5622  2.3890 5.372678       2.853261  
1 1 1 -19 -6  27 o 11.577  1.3679 1.5750  0.2968  1.9549  0.4052  1.1353  0.4359  13.476  1.5035 9.6775  2.2858 3.798338       2.735890  
1 1 1 -19 -6  28 o 5.5843  2.2375 0.2810  0.3794  0.2810  0.3794  ?       ?       5.5843  2.2375 ?       ?      ?              ?         
1 1 1 -19 -6  29 o 8.0839  2.4371 0.0000  0.0000  ?       ?       0.8577  0.4265  ?       ?      8.0839  2.4371 ?              ?         
1 1 1 -19 -6  30 o 4.8054  1.4295 -0.0361 0.2755  0.4212  0.3705  -0.6012 0.4119  6.0460  2.2672 3.5648  1.7419 2.481194       2.859094  
1 1 1 -19 -6  31 o 3.5613  1.7347 0.0000  0.0000  ?       ?       -0.5155 0.3974  ?       ?      3.5613  1.7347 ?              ?         
1 1 1 -19 -5  1  f 30.445  1.3656 0.0000  0.0000  ?       ?       9.3839  0.8315  ?       ?      30.445  1.3656 ?              ?         
1 1 1 -19 -5  2  o 23.014  0.8404 5.3350  0.3844  5.4390  0.5792  5.2531  0.5140  23.203  1.2480 22.825  1.1260 0.3784103      1.680889  
1 1 1 -19 -5  3  o 32.189  1.0563 10.459  0.6783  9.8213  0.9197  11.219  1.0044  31.123  1.4775 33.255  1.5102 -2.131237      2.112693  
1 1 1 -19 -5  4  o 7.7487  1.0232 0.6177  0.1514  0.5602  0.1985  0.6976  0.2342  7.3232  1.4052 8.1741  1.4876 -0.8509593     2.046379  
1 1 1 -19 -5  5  o 10.609  1.2362 0.0000  0.0000  ?       ?       1.1351  0.2623  ?       ?      10.609  1.2362 ?              ?         
1 1 1 -19 -5  6  o 7.0842  1.7580 0.0000  0.0000  ?       ?       0.5302  0.2482  ?       ?      7.0842  1.7580 ?              ?         
1 1 1 -19 -5  7  o 30.886  1.0184 9.4824  0.6232  8.4999  0.8158  10.859  0.9656  29.005  1.4064 32.767  1.4734 -3.762007      2.036840  
1 1 1 -19 -5  8  o 15.013  0.8450 1.9822  0.2369  1.4472  0.2815  3.2795  0.4384  11.987  1.1744 18.040  1.2152 -6.053022      1.689936  
1 1 1 -19 -5  9  o 23.775  1.4484 6.5299  0.5898  4.1025  1.0303  7.7131  0.7193  19.902  2.5884 27.648  1.3008 -7.745937      2.896855  
1 1 1 -19 -5  10 o 21.289  0.8498 4.5629  0.3612  4.6602  0.5293  4.4781  0.4941  21.497  1.2311 21.081  1.1719 0.4158154      1.699641  
1 1 1 -19 -5  11 o 3.9257  1.2433 -0.2595 0.2150  -0.5395 0.2926  0.0688  0.3168  3.0198  1.4740 4.8315  2.0027 -1.811774      2.486677  
1 1 1 -19 -5  12 o 36.915  1.2002 13.881  0.8859  13.599  1.2593  14.157  1.2463  36.534  1.7235 37.297  1.6708 -0.7624168     2.400460  
1 1 1 -19 -5  13 o 10.482  1.6160 0.0000  0.0000  ?       ?       1.1175  0.3388  ?       ?      10.482  1.6160 ?              ?         
1 1 1 -19 -5  14 o 24.207  1.6679 6.1117  0.7841  5.9137  1.2562  6.2381  1.0036  23.774  2.6418 24.640  2.0366 -0.8652287     3.335743  
1 1 1 -19 -5  15 o 13.493  1.0240 1.8751  0.2718  2.1806  0.3759  1.5407  0.3933  14.683  1.2800 12.303  1.5986 2.379949       2.047950  
1 1 1 -19 -5  16 o 43.786  1.3926 19.701  1.2172  18.787  1.6593  20.765  1.7909  42.708  1.9426 44.864  1.9959 -2.156326      2.785238  
1 1 1 -19 -5  17 o 22.315  1.3673 5.0534  0.6102  5.0534  0.6102  ?       ?       22.315  1.3673 ?       ?      ?              ?         
1 1 1 -19 -5  18 o 28.499  1.0672 8.2210  0.6018  8.7705  0.9324  7.8285  0.7879  29.276  1.5925 27.723  1.4211 1.552309       2.134358  
1 1 1 -19 -5  19 o 19.540  1.1192 3.9178  0.4359  4.3147  0.6199  3.5297  0.6130  20.542  1.5090 18.539  1.6533 2.003271       2.238378  
1 1 1 -19 -5  20 o 26.598  1.0254 7.2539  0.5449  6.8451  0.7687  7.6667  0.7724  25.827  1.4882 27.369  1.4111 -1.541353      2.050838  
1 1 1 -19 -5  21 o 29.050  1.0861 8.5405  0.6238  7.5499  0.8108  9.9773  0.9765  27.051  1.4987 31.049  1.5725 -3.998009      2.172296  
1 1 1 -19 -5  22 o 22.023  1.0041 4.9430  0.4385  5.5055  0.6763  4.5351  0.5759  23.068  1.4660 20.979  1.3725 2.088123       2.008202  
1 1 1 -19 -5  23 o 22.285  1.3753 0.0000  0.0000  ?       ?       5.1261  0.6130  ?       ?      22.285  1.3753 ?              ?         
1 1 1 -19 -5  24 o 4.6767  1.4315 -0.2390 0.2739  -0.6792 0.3650  0.3280  0.4143  3.2718  1.6102 6.0817  2.3673 -2.809968      2.862959  
1 1 1 -19 -5  25 o 16.279  2.4001 3.7966  0.7559  2.6559  1.1900  4.5680  0.9786  12.885  4.1055 19.673  2.4872 -6.788309      4.800150  
1 1 1 -19 -5  26 o 20.727  1.4247 0.0000  0.0000  ?       ?       4.5378  0.5906  ?       ?      20.727  1.4247 ?              ?         
1 1 1 -19 -5  27 o 14.078  1.1556 2.1609  0.3249  2.2008  0.4515  2.1180  0.4680  14.248  1.5845 13.908  1.6826 0.3394680      2.311222  
1 1 1 -19 -5  28 o 7.7066  1.7903 0.6921  0.3300  0.3947  0.4297  1.1198  0.5153  6.1653  2.4086 9.2480  2.6493 -3.082668      3.580537  
1 1 1 -19 -5  31 o 16.145  1.5478 0.0000  0.0000  ?       ?       2.9309  0.4998  ?       ?      16.145  1.5478 ?              ?         
1 1 1 -19 -4  1  o 33.395  1.0734 11.170  0.7119  10.136  0.9410  12.554  1.0885  31.620  1.4881 35.171  1.5474 -3.551149      2.146816  
1 1 1 -19 -4  2  o 18.160  0.7441 3.3140  0.2697  3.0310  0.3747  3.6182  0.3885  17.354  1.0796 18.966  1.0242 -1.612690      1.488111  
1 1 1 -19 -4  4  o 20.810  0.7925 4.3500  0.3290  4.4470  0.4855  4.2678  0.4473  21.020  1.1549 20.600  1.0856 0.4202251      1.585013  
1 1 1 -19 -4  5  o 5.3208  1.1709 0.2040  0.1762  0.5351  0.2383  -0.1953 0.2617  7.1253  1.6948 3.5163  1.6161 3.608961       2.341775  
1 1 1 -19 -4  6  o 11.735  0.9919 1.2816  0.2222  0.8842  0.2763  2.0089  0.3739  9.3547  1.4769 14.114  1.3244 -4.759745      1.983777  
1 1 1 -19 -4  7  o 13.287  1.2395 1.7785  0.3294  1.7785  0.3294  ?       ?       13.287  1.2395 ?       ?      ?              ?         
1 1 1 -19 -4  8  o 32.966  1.0932 10.996  0.7203  10.866  1.0339  11.118  1.0041  32.769  1.5776 33.163  1.5138 -0.3940544     2.186467  
1 1 1 -19 -4  9  o 20.837  0.8848 4.3724  0.3685  4.1393  0.5155  4.6159  0.5269  20.267  1.2717 21.407  1.2307 -1.140362      1.769694  
1 1 1 -19 -4  10 o 36.167  1.1666 13.247  0.8433  13.379  1.2179  13.125  1.1688  36.333  1.6760 36.000  1.6233 0.3327942      2.333256  
1 1 1 -19 -4  11 o 38.409  1.2326 14.945  0.9459  14.332  1.3042  15.625  1.3740  37.582  1.7352 39.235  1.7510 -1.652596      2.465111  
1 1 1 -19 -4  12 o 21.717  0.9074 4.7260  0.3927  5.1163  0.5871  4.4102  0.5281  22.520  1.3036 20.914  1.2627 1.605778       1.814833  
1 1 1 -19 -4  14 o 16.187  0.9475 2.5472  0.2985  1.8657  0.3852  3.5710  0.4722  13.572  1.4193 18.802  1.2557 -5.230547      1.895048  
1 1 1 -19 -4  15 o 22.510  2.1508 5.4768  0.8509  2.7124  1.1376  8.9876  1.2820  15.496  3.7134 29.524  2.1711 -14.02726      4.301517  
1 1 1 -19 -4  16 o 13.340  1.0603 1.7488  0.2779  1.3882  0.3599  2.2808  0.4372  11.687  1.5398 14.993  1.4581 -3.305723      2.120650  
1 1 1 -19 -4  17 o 28.272  1.4346 0.0000  0.0000  ?       ?       8.1243  0.8112  ?       ?      28.272  1.4346 ?              ?         
1 1 1 -19 -4  18 o 24.076  0.9902 5.6561  0.4673  4.6711  0.5948  7.2444  0.7553  21.449  1.3865 26.703  1.4142 -5.254196      1.980465  
1 1 1 -19 -4  19 o 7.6562  1.6386 0.6480  0.2786  0.7852  0.3414  0.3746  0.4818  8.5315  2.0281 6.7808  2.5743 1.750736       3.277238  
1 1 1 -19 -4  20 o 25.866  1.4070 0.0000  0.0000  ?       ?       6.8275  0.7279  ?       ?      25.866  1.4070 ?              ?         
1 1 1 -19 -4  21 o 28.539  1.0842 8.3710  0.6180  7.7810  0.8544  9.0182  0.8949  27.475  1.5548 29.604  1.5114 -2.128159      2.168362  
1 1 1 -19 -4  23 o 14.282  1.4949 2.1136  0.4270  2.1136  0.4270  ?       ?       14.282  1.4949 ?       ?      ?              ?         
1 1 1 -19 -4  24 o 19.211  1.3488 3.8290  0.5182  3.8290  0.5182  ?       ?       19.211  1.3488 ?       ?      ?              ?         
1 1 1 -19 -4  25 o 8.8772  3.2842 0.0000  0.0000  ?       ?       1.0020  0.7723  ?       ?      8.8772  3.2842 ?              ?         
1 1 1 -19 -4  26 o 13.496  1.6721 1.9580  0.4513  1.9580  0.4513  ?       ?       13.496  1.6721 ?       ?      ?              ?         
1 1 1 -19 -4  27 o 16.972  1.5072 3.0968  0.5116  3.0968  0.5116  ?       ?       16.972  1.5072 ?       ?      ?              ?         
1 1 1 -19 -4  28 o 5.3467  2.2688 0.0000  0.0000  ?       ?       0.1601  0.4222  ?       ?      5.3467  2.2688 ?              ?         
1 1 1 -19 -4  29 o 7.6880  1.7356 0.7339  0.3154  1.0287  0.4547  0.4608  0.4377  8.9688  2.4614 6.4071  2.4475 2.561699       3.471178  
1 1 1 -19 -4  30 o 5.1047  1.5589 0.1280  0.2938  0.0177  0.4137  0.2403  0.4174  4.7689  2.1270 5.4406  2.2795 -0.6716971     3.117716  
1 1 1 -19 -4  31 o 14.729  1.6926 2.5002  0.4986  2.5002  0.4986  ?       ?       14.729  1.6926 ?       ?      ?              ?         
1 1 1 -19 -3  1  o 29.044  1.5867 8.2092  0.8977  6.3784  1.1360  11.255  1.4651  24.938  2.2776 33.150  2.2098 -8.212353      3.173424  
1 1 1 -19 -3  2  o 10.900  1.2210 1.1966  0.2662  1.1966  0.2662  ?       ?       10.900  1.2210 ?       ?      ?              ?         
1 1 1 -19 -3  3  o 13.568  1.0942 1.8513  0.2969  1.8513  0.2969  ?       ?       13.568  1.0942 ?       ?      ?              ?         
1 1 1 -19 -3  4  f 22.279  0.8504 4.8922  0.3722  5.5386  0.5972  4.4817  0.4760  23.448  1.2734 21.109  1.1274 2.338877       1.700765  
1 1 1 -19 -3  5  o 11.775  0.9199 1.3962  0.2166  1.4212  0.3101  1.3723  0.3027  11.878  1.3054 11.672  1.2965 0.2056437      1.839836  
1 1 1 -19 -3  6  o 19.112  1.1799 0.0000  0.0000  ?       ?       3.6744  0.4510  ?       ?      19.112  1.1799 ?              ?         
1 1 1 -19 -3  7  o 8.1535  1.1785 0.3835  0.2316  -0.1797 0.2801  1.6015  0.4119  3.7227  1.6961 12.584  1.6367 -8.861645      2.357014  
1 1 1 -19 -3  8  o 3.0822  1.5094 0.0000  0.0000  ?       ?       -0.6127 0.3138  ?       ?      3.0822  1.5094 ?              ?         
1 1 1 -19 -3  9  o 25.309  0.9442 6.3815  0.4732  6.9590  0.7336  5.9702  0.6191  26.269  1.3964 24.349  1.2714 1.920099       1.888498  
1 1 1 -19 -3  10 o 18.522  0.8826 3.4549  0.3269  3.4282  0.4637  3.4813  0.4609  18.450  1.2567 18.594  1.2395 -0.1440334     1.765108  
1 1 1 -19 -3  11 o 25.641  1.2536 6.7631  0.6059  6.9591  0.7482  6.3897  1.0327  26.255  1.4248 25.028  2.0631 1.226879       2.507268  
1 1 1 -19 -3  12 o 14.682  1.0035 2.0264  0.2841  1.5085  0.3539  2.9660  0.4766  12.221  1.4478 17.143  1.3901 -4.922050      2.007087  
1 1 1 -19 -3  13 o 31.505  1.1162 9.7836  0.6940  8.3248  0.8992  11.932  1.0913  28.680  1.5677 34.330  1.5894 -5.649969      2.232442  
1 1 1 -19 -3  14 o 13.493  1.0623 1.7701  0.2804  1.3740  0.3600  2.3816  0.4473  11.644  1.5457 15.342  1.4577 -3.697029      2.124616  
1 1 1 -19 -3  15 o 26.896  1.0310 7.3322  0.5545  7.1715  0.7826  7.4941  0.7858  26.597  1.4713 27.195  1.4448 -0.5982876     2.062064  
1 1 1 -19 -3  16 o 6.6253  2.0878 -0.2283 0.5612  -0.9246 0.9964  0.0951  0.6792  6.4282  3.0183 6.8225  2.8853 -0.3943214     4.175566  
1 1 1 -19 -3  17 o 12.493  1.7133 0.0000  0.0000  ?       ?       1.5931  0.4281  ?       ?      12.493  1.7133 ?              ?         
1 1 1 -19 -3  18 o 6.6776  1.6325 0.4227  0.2629  0.3859  0.3443  0.4741  0.4069  6.3696  2.2094 6.9856  2.4039 -0.6160259     3.265019  
1 1 1 -19 -3  19 o 38.200  1.2885 15.004  0.9836  14.987  1.4196  15.020  1.3640  38.157  1.8603 38.243  1.7833 -0.8631134E-01 2.576949  
1 1 1 -19 -3  20 o 16.451  1.1845 2.7086  0.3782  2.5010  0.4730  3.0763  0.6295  15.641  1.5121 17.261  1.8236 -1.620225      2.368938  
1 1 1 -19 -3  21 o 16.409  1.4731 2.7605  0.4834  2.7605  0.4834  ?       ?       16.409  1.4731 ?       ?      ?              ?         
1 1 1 -19 -3  23 o 12.079  1.7017 1.5274  0.4111  1.5274  0.4111  ?       ?       12.079  1.7017 ?       ?      ?              ?         
1 1 1 -19 -3  24 o 10.546  1.5318 1.2728  0.3174  1.7004  0.4387  0.8031  0.4598  12.703  1.7267 8.3887  2.5307 4.314547       3.063674  
1 1 1 -19 -3  25 o 4.6037  2.1281 0.0000  0.0000  ?       ?       -0.2555 0.4620  ?       ?      4.6037  2.1281 ?              ?         
1 1 1 -19 -3  26 o 10.577  2.6749 1.3997  0.7000  2.7132  1.2376  0.7819  0.8487  12.948  4.1930 8.2063  3.3223 4.741294       5.349711  
1 1 1 -19 -3  27 o 8.2519  1.6424 0.9571  0.3783  1.4110  0.4287  -0.6416 0.8045  11.080  2.0084 5.4237  2.5993 5.656454       3.284850  
1 1 1 -19 -3  28 o 6.9557  2.3830 0.5771  0.3996  0.5771  0.3996  ?       ?       6.9557  2.3830 ?       ?      ?              ?         
1 1 1 -19 -3  29 o 8.7688  1.5968 0.6420  0.3606  -0.1781 0.4522  2.0751  0.5977  4.5760  2.1115 12.962  2.3960 -8.385486      3.193636  
1 1 1 -19 -3  30 o 3.4925  1.7331 0.0000  0.0000  ?       ?       -0.8550 0.4598  ?       ?      3.4925  1.7331 ?              ?         
1 1 1 -19 -2  1  o 42.849  1.3309 18.663  1.1404  18.387  1.5995  18.948  1.6265  42.527  1.8805 43.170  1.8838 -0.6431465     2.661823  
1 1 1 -19 -2  2  o 23.705  1.5072 4.6883  0.6365  8.4067  1.3247  3.5724  0.7257  28.662  2.3110 18.748  1.9354 9.913710       3.014373  
1 1 1 -19 -2  3  o 28.202  0.9956 8.0208  0.5607  7.4934  0.7891  8.5589  0.7970  27.258  1.4474 29.145  1.3673 -1.886833      1.991114  
1 1 1 -19 -2  4  o 3.3277  1.1110 -0.4075 0.2022  -0.6880 0.2875  -0.1331 0.2843  2.7588  1.3692 3.8966  1.7500 -1.137835      2.221973  
1 1 1 -19 -2  6  o 35.222  1.1357 12.512  0.7990  12.744  1.1637  12.306  1.0991  35.523  1.6379 34.921  1.5737 0.6025620      2.271403  
1 1 1 -19 -2  7  o 17.886  0.9215 3.1276  0.3249  2.6481  0.4196  3.8454  0.5134  16.223  1.2932 19.548  1.3133 -3.324547      1.843068  
1 1 1 -19 -2  8  o 47.507  2.0720 22.651  1.9257  20.420  2.4373  26.358  3.1416  44.574  2.7340 50.440  3.1142 -5.865673      4.144065  
1 1 1 -19 -2  9  o 48.223  1.5005 23.532  1.4426  22.178  1.9478  25.176  2.1469  46.709  2.0851 49.737  2.1583 -3.028522      3.000962  
1 1 1 -19 -2  10 o 29.420  1.0806 8.7385  0.6354  8.6292  0.9123  8.8415  0.8853  29.235  1.5604 29.604  1.4953 -0.3690510     2.161135  
1 1 1 -19 -2  11 o 35.424  1.6999 12.701  1.2043  12.701  1.2043  ?       ?       35.424  1.6999 ?       ?      ?              ?         
1 1 1 -19 -2  12 o 6.7845  2.3735 0.0000  0.0000  ?       ?       0.4231  0.3981  ?       ?      6.7845  2.3735 ?              ?         
1 1 1 -19 -2  13 o 9.3155  1.4875 0.8787  0.2692  0.6620  0.3464  1.2089  0.4275  7.9161  2.1378 10.715  2.0689 -2.798820      2.975024  
1 1 1 -19 -2  14 o 6.8062  2.4227 0.0000  0.0000  ?       ?       0.4150  0.4164  ?       ?      6.8062  2.4227 ?              ?         
1 1 1 -19 -2  15 o 12.697  1.6204 1.6360  0.4115  1.6360  0.4115  ?       ?       12.697  1.6204 ?       ?      ?              ?         
1 1 1 -19 -2  16 o 5.9837  1.9974 -0.7210 0.5648  -0.9577 1.0625  -0.6278 0.6667  6.6637  3.1267 5.3038  2.4865 1.359952       3.994889  
1 1 1 -19 -2  17 o 19.547  1.4915 0.0000  0.0000  ?       ?       3.8774  0.5831  ?       ?      19.547  1.4915 ?              ?         
1 1 1 -19 -2  18 o 18.333  1.0425 3.2367  0.3716  2.4599  0.4701  4.5303  0.6066  15.549  1.5116 21.118  1.4362 -5.569632      2.085057  
1 1 1 -19 -2  19 o 30.498  1.1164 9.4819  0.6806  9.5684  0.9815  9.4018  0.9444  30.623  1.6026 30.373  1.5548 0.2499924      2.232841  
1 1 1 -19 -2  20 o 22.536  1.3030 5.1279  0.5790  6.5172  0.8891  4.1049  0.7629  25.157  1.7671 19.915  1.9154 5.241774       2.605989  
1 1 1 -19 -2  21 o 9.5367  1.4460 0.8297  0.3035  0.1740  0.3866  1.8828  0.4900  5.5860  2.2503 13.487  1.8165 -7.901236      2.891952  
1 1 1 -19 -2  22 o 17.062  1.5675 0.0000  0.0000  ?       ?       3.0057  0.5349  ?       ?      17.062  1.5675 ?              ?         
1 1 1 -19 -2  23 o 17.695  1.1202 3.2710  0.3941  3.4411  0.5388  3.0755  0.5778  18.236  1.4774 17.153  1.6842 1.082159       2.240374  
1 1 1 -19 -2  24 o 15.126  1.6239 2.3895  0.4913  2.3895  0.4913  ?       ?       15.126  1.6239 ?       ?      ?              ?         
1 1 1 -19 -2  25 o 8.4922  3.8558 0.3765  1.4207  0.3765  1.4207  ?       ?       8.4922  3.8558 ?       ?      ?              ?         
1 1 1 -19 -2  26 o 11.579  1.8622 1.6575  0.7114  -1.9710 1.1860  3.6967  0.8891  5.5142  2.7428 17.643  2.5196 -12.12887      3.724455  
1 1 1 -19 -2  27 o 4.2663  2.1517 0.0000  0.0000  ?       ?       -2.2913 0.8657  ?       ?      4.2663  2.1517 ?              ?         
1 1 1 -19 -2  29 o 4.5434  1.5313 -0.4665 0.3734  -0.6476 0.4833  -0.1982 0.5881  3.9428  1.9191 5.1441  2.3867 -1.201343      3.062572  
1 1 1 -19 -2  30 o 8.0677  2.5567 0.0000  0.0000  ?       ?       0.8889  0.4619  ?       ?      8.0677  2.5567 ?              ?         
1 1 1 -19 -2  32 o 9.8564  2.4462 0.0000  0.0000  ?       ?       1.3257  0.4806  ?       ?      9.8564  2.4462 ?              ?         
1 1 1 -19 -1  1  o 31.456  1.0439 9.9647  0.6562  9.5096  0.9060  10.467  0.9516  30.702  1.4755 32.210  1.4771 -1.507650      2.087847  
1 1 1 -19 -1  2  o 18.485  0.8498 3.2887  0.3074  2.6634  0.3906  4.3063  0.4982  16.276  1.1999 20.695  1.2038 -4.419327      1.699636  
1 1 1 -19 -1  3  o 15.650  1.9949 2.4954  0.5850  2.9996  0.9754  2.2122  0.7310  16.813  3.0095 14.486  2.6193 2.327699       3.989724  
1 1 1 -19 -1  4  o 3.2632  1.5842 0.0000  0.0000  ?       ?       -0.5593 0.3256  ?       ?      3.2632  1.5842 ?              ?         
1 1 1 -19 -1  5  o 56.698  1.7380 32.545  1.9605  30.538  2.6152  35.120  2.9623  54.748  2.3884 58.648  2.5255 -3.899612      3.476013  
1 1 1 -19 -1  6  o 12.244  1.2909 1.5999  0.2821  2.5556  0.4137  0.7695  0.3857  15.943  1.2975 8.5461  2.2321 7.396686       2.581882  
1 1 1 -19 -1  7  o 27.597  1.0023 7.4484  0.5450  6.3734  0.7022  9.0778  0.8645  25.166  1.3951 30.029  1.4395 -4.862423      2.004592  
1 1 1 -19 -1  8  o 70.184  3.0299 0.0000  0.0000  ?       ?       50.751  4.2530  ?       ?      70.184  3.0299 ?              ?         
1 1 1 -19 -1  9  o 46.642  2.0336 22.357  1.8964  22.856  2.7261  21.888  2.6398  47.140  2.8915 46.145  2.8604 0.9954414      4.067256  
1 1 1 -19 -1  10 f 64.142  1.9686 42.060  2.5156  39.880  3.3818  44.762  3.7639  62.334  2.7127 65.950  2.8536 -3.615326      3.937193  
1 1 1 -19 -1  11 o 42.664  1.6727 18.053  1.3129  17.266  1.5597  19.968  2.4325  41.274  1.8894 44.054  2.7608 -2.779076      3.345404  
1 1 1 -19 -1  12 o 9.5850  2.0633 0.9700  0.3842  0.9700  0.3842  ?       ?       9.5850  2.0633 ?       ?      ?              ?         
1 1 1 -19 -1  13 o 39.881  1.8180 0.0000  0.0000  ?       ?       16.142  1.4500  ?       ?      39.881  1.8180 ?              ?         
1 1 1 -19 -1  14 o 9.9914  1.4274 1.0981  0.3218  2.0729  0.4469  0.0487  0.4637  14.314  1.5612 5.6685  2.3901 8.645836       2.854830  
1 1 1 -19 -1  15 o 13.198  1.2550 1.7603  0.3281  1.7062  0.4321  1.8341  0.5042  12.972  1.6654 13.424  1.8779 -0.4522524     2.510039  
1 1 1 -19 -1  16 o 33.061  1.1793 11.054  0.7776  10.196  1.0551  12.074  1.1505  31.665  1.6660 34.457  1.6695 -2.791338      2.358536  
1 1 1 -19 -1  17 o 45.258  2.1843 21.626  1.9705  19.911  2.6600  23.711  2.9335  43.298  3.0717 47.218  3.1063 -3.919987      4.368590  
1 1 1 -19 -1  18 o 34.894  1.2057 12.044  0.8262  10.500  1.0531  14.516  1.3322  32.101  1.6403 37.688  1.7674 -5.587341      2.411315  
1 1 1 -19 -1  19 o 51.108  1.6440 27.165  1.6775  25.827  2.2905  28.712  2.4635  49.778  2.3008 52.439  2.3489 -2.661854      3.287963  
1 1 1 -19 -1  20 o 26.394  1.5439 0.0000  0.0000  ?       ?       7.1150  0.8150  ?       ?      26.394  1.5439 ?              ?         
1 1 1 -19 -1  21 o 5.5267  1.6608 -0.6216 0.3614  -1.2804 0.4508  0.5632  0.6045  3.2109  1.6108 7.8424  2.9048 -4.631481      3.321572  
1 1 1 -19 -1  23 o 13.999  1.8819 0.0000  0.0000  ?       ?       2.0676  0.5269  ?       ?      13.999  1.8819 ?              ?         
1 1 1 -19 -1  24 o 10.499  2.4900 0.0000  0.0000  ?       ?       1.2557  0.5156  ?       ?      10.499  2.4900 ?              ?         
1 1 1 -19 -1  25 o 4.4968  1.4672 -0.5844 0.3362  -1.2268 0.4633  0.1303  0.4887  3.2724  1.6380 5.7213  2.4348 -2.448983      2.934472  
1 1 1 -19 -1  26 o 13.285  2.8823 2.3132  0.7549  4.1791  1.5200  1.7023  0.8697  15.670  4.5701 10.899  3.5136 4.771586       5.764602  
1 1 1 -19 -1  27 o 4.3724  1.4803 -0.5179 0.3617  -0.2475 0.4259  -1.2166 0.6847  4.3860  2.0335 4.3587  2.1517 0.2737093E-01  2.960550  
1 1 1 -19 -1  28 o 7.0520  1.7988 0.5831  0.3350  0.7528  0.4520  0.3761  0.4991  7.7780  2.5346 6.3260  2.5532 1.451932       3.597653  
1 1 1 -19 -1  29 o 5.7920  1.7975 0.0630  0.3843  -0.1559 0.4747  0.4796  0.6548  4.7370  2.1768 6.8470  2.8611 -2.109987      3.595026  
1 1 1 -19 -1  30 o 4.1470  1.4065 -0.4780 0.3406  -0.6828 0.4773  -0.2656 0.4861  3.8087  1.8644 4.4853  2.1064 -0.6765938     2.812992  
1 1 1 -19 -1  31 o 7.9016  1.5101 0.5844  0.3542  1.7389  0.5123  -0.4732 0.4903  11.682  2.2737 4.1210  1.9881 7.561181       3.020273  
1 1 1 -19 -1  32 o 3.1126  1.5759 0.0000  0.0000  ?       ?       -1.4197 0.4912  ?       ?      3.1126  1.5759 ?              ?         
1 1 1 -19 0   1  o 33.362  1.0907 11.228  0.7276  11.070  1.0341  11.383  1.0239  33.126  1.5609 33.598  1.5238 -0.4719658     2.181372  
1 1 1 -19 0   2  o 13.705  1.3932 1.8906  0.3819  1.8906  0.3819  ?       ?       13.705  1.3932 ?       ?      ?              ?         
1 1 1 -19 0   3  o 18.530  0.9228 3.4542  0.3403  3.4735  0.4597  3.4307  0.5062  18.593  1.2362 18.467  1.3705 0.1252613      1.845624  
1 1 1 -19 0   4  o 30.776  1.6645 9.6135  1.0186  8.2695  1.4070  11.093  1.4764  28.495  2.4690 33.057  2.2331 -4.562925      3.329039  
1 1 1 -19 0   5  o 41.165  1.2998 17.103  1.0692  17.385  1.5502  16.847  1.4766  41.481  1.8685 40.848  1.8074 0.6331406      2.599669  
1 1 1 -19 0   6  o 14.622  1.5306 0.0000  0.0000  ?       ?       2.1527  0.4476  ?       ?      14.622  1.5306 ?              ?         
1 1 1 -19 0   7  o 54.160  1.6679 29.519  1.7942  27.433  2.3737  32.300  2.7403  51.978  2.2834 56.343  2.4318 -4.365005      3.335825  
1 1 1 -19 0   8  f 15.043  1.1379 2.2479  0.3348  1.6616  0.4472  2.9959  0.5051  12.832  1.7426 17.253  1.4639 -4.421605      2.275868  
1 1 1 -19 0   9  o 32.698  1.5087 10.704  0.9744  10.020  1.2658  11.698  1.5264  31.458  2.0119 33.938  2.2488 -2.479988      3.017469  
1 1 1 -19 0   10 o 55.889  2.1869 30.083  2.1406  27.992  2.4524  36.773  4.3865  52.443  2.3381 59.335  3.6964 -6.892078      4.373812  
1 1 1 -19 0   11 o 39.243  1.2882 15.577  1.0104  15.629  1.4575  15.529  1.4019  39.298  1.8544 39.188  1.7887 0.1099548      2.576497  
1 1 1 -19 0   12 o 9.4300  1.6397 0.9215  0.3056  0.7763  0.4018  1.1210  0.4709  8.5769  2.2959 10.283  2.3416 -1.706243      3.279372  
1 1 1 -19 0   13 o 3.6325  1.7688 -0.7289 0.4121  -0.7289 0.4121  ?       ?       3.6325  1.7688 ?       ?      ?              ?         
1 1 1 -19 0   14 o 34.293  1.1824 11.845  0.8071  12.585  1.2142  11.260  1.0804  35.232  1.7232 33.353  1.6196 1.878529       2.364838  
1 1 1 -19 0   15 o 26.027  1.5122 6.8490  0.7872  6.8490  0.7872  ?       ?       26.027  1.5122 ?       ?      ?              ?         
1 1 1 -19 0   16 o 53.753  1.6895 29.604  1.8078  27.772  2.4184  31.923  2.7216  51.923  2.3289 55.583  2.4483 -3.660206      3.378975  
1 1 1 -19 0   17 o 10.511  2.1233 0.9721  0.7041  -2.2582 1.2771  2.3824  0.8439  6.2262  3.0482 14.795  2.9566 -8.568587      4.246507  
1 1 1 -19 0   18 o 27.306  1.1105 7.5324  0.6039  8.0881  0.9068  7.0896  0.8095  28.195  1.6081 26.418  1.5321 1.776743       2.221082  
1 1 1 -19 0   19 o 35.993  1.2726 13.302  0.9146  13.060  1.3240  13.522  1.2651  35.650  1.8569 36.335  1.7408 -0.6847572     2.545276  
1 1 1 -19 0   21 o 7.1319  1.8667 0.4247  0.3807  0.7084  0.4704  -0.1140 0.6482  8.1554  2.5793 6.1084  2.6991 2.047059       3.733389  
1 1 1 -19 0   22 o 20.948  1.5687 4.5194  0.6572  4.5194  0.6572  ?       ?       20.948  1.5687 ?       ?      ?              ?         
1 1 1 -19 0   23 o 26.005  1.1153 6.4773  0.5571  5.0137  0.6840  9.3601  0.9600  21.992  1.5551 30.018  1.5990 -8.026527      2.230528  
1 1 1 -19 0   24 o 15.677  1.3015 2.5886  0.4072  2.8260  0.5874  2.3690  0.5650  16.389  1.7922 14.965  1.8877 1.424278       2.602974  
1 1 1 -19 0   25 o 6.6390  2.5325 0.4207  0.4681  0.4207  0.4681  ?       ?       6.6390  2.5325 ?       ?      ?              ?         
1 1 1 -19 0   26 o 19.036  1.1926 3.8399  0.4495  4.5873  0.6944  3.3008  0.5898  20.600  1.6855 17.473  1.6877 3.127396       2.385256  
1 1 1 -19 0   27 o 5.9360  1.8342 0.0674  0.3837  -0.0551 0.4619  0.3401  0.6893  5.0278  2.2448 6.8442  2.9013 -1.816360      3.668321  
1 1 1 -19 0   29 o 7.3207  2.6487 0.6736  0.4995  0.6736  0.4995  ?       ?       7.3207  2.6487 ?       ?      ?              ?         
1 1 1 -19 0   30 o 5.5322  2.4125 0.0000  0.0000  ?       ?       0.1763  0.5019  ?       ?      5.5322  2.4125 ?              ?         
1 1 1 -19 0   31 o 13.421  1.9324 2.1347  0.5187  2.1347  0.5187  ?       ?       13.421  1.9324 ?       ?      ?              ?         
1 1 1 -19 0   32 o 4.1821  2.0198 -0.4632 0.5096  -0.4632 0.5096  ?       ?       4.1821  2.0198 ?       ?      ?              ?         
1 1 1 -19 1   1  o 53.231  1.6276 28.821  1.7327  28.758  2.4564  28.883  2.4445  53.170  2.3099 53.292  2.2935 -0.1218872     3.255155  
1 1 1 -19 1   2  o 23.823  0.9471 5.6942  0.4506  5.9231  0.6590  5.4933  0.6175  24.270  1.3577 23.376  1.3208 0.8936443      1.894183  
1 1 1 -19 1   3  o 35.672  1.1676 12.686  0.8281  11.556  1.1005  14.161  1.2573  33.865  1.6248 37.478  1.6773 -3.613182      2.335234  
1 1 1 -19 1   4  o 10.603  1.8271 1.0626  0.5838  -1.6079 1.0101  2.4018  0.7153  5.8259  2.8188 15.381  2.3253 -9.554669      3.654138  
1 1 1 -19 1   5  o 25.500  1.7623 6.2483  0.8490  3.8847  1.0811  10.053  1.3715  19.502  2.7717 31.499  2.1771 -11.99648      3.524550  
1 1 1 -19 1   6  o 21.880  0.9758 4.8084  0.4268  4.6455  0.5938  4.9826  0.6140  21.497  1.3810 22.263  1.3790 -0.7665310     1.951667  
1 1 1 -19 1   7  o 32.300  1.1200 10.502  0.7232  10.087  1.0135  10.933  1.0324  31.647  1.6013 32.953  1.5665 -1.306202      2.240096  
1 1 1 -19 1   8  o 5.4641  2.2755 0.0687  0.4120  0.0687  0.4120  ?       ?       5.4641  2.2755 ?       ?      ?              ?         
1 1 1 -19 1   9  o 28.532  1.4689 0.0000  0.0000  ?       ?       8.1919  0.8382  ?       ?      28.532  1.4689 ?              ?         
1 1 1 -19 1   10 o 28.804  1.4099 8.4006  0.8112  8.9311  1.1521  7.8791  1.1424  29.716  1.9385 27.893  2.0479 1.823269       2.819841  
1 1 1 -19 1   11 o 59.818  1.8398 36.556  2.2005  35.932  3.0722  37.213  3.1534  59.300  2.5904 60.336  2.6132 -1.036739      3.679513  
1 1 1 -19 1   12 o 32.455  1.1678 10.523  0.7532  11.655  1.1466  9.6630  0.9990  33.968  1.6878 30.942  1.6143 3.025896       2.335517  
1 1 1 -19 1   13 o 51.883  1.6237 27.374  1.6811  26.035  2.2858  28.951  2.4809  50.522  2.2622 53.245  2.3298 -2.722618      3.247381  
1 1 1 -19 1   14 o 74.192  2.3153 57.576  3.4325  55.878  4.7346  59.456  4.9834  73.076  3.2395 75.308  3.3087 -2.231743      4.630511  
1 1 1 -19 1   15 o 24.929  1.0871 6.2438  0.5402  6.8163  0.8049  5.7748  0.7285  25.959  1.5504 23.898  1.5243 2.060797       2.174200  
1 1 1 -19 1   16 o 8.7411  1.7691 0.8252  0.3380  1.0571  0.4436  0.5040  0.5220  9.9583  2.2759 7.5238  2.7091 2.434519       3.538246  
1 1 1 -19 1   17 o 19.688  2.2659 4.2395  0.7885  4.0315  1.4232  4.3316  0.9472  18.909  3.8965 20.467  2.3139 -1.558083      4.531782  
1 1 1 -19 1   18 o 40.234  1.3381 16.491  1.0736  15.532  1.4518  17.648  1.5948  38.964  1.8629 41.504  1.9213 -2.539761      2.676147  
1 1 1 -19 1   19 o 16.436  1.2183 2.6359  0.3909  2.0631  0.4968  3.5671  0.6334  14.195  1.7499 18.678  1.6957 -4.483315      2.436670  
1 1 1 -19 1   20 o 32.046  1.2099 10.494  0.7725  10.730  1.1489  10.300  1.0435  32.345  1.7761 31.746  1.6435 0.5988026      2.419808  
1 1 1 -19 1   21 o 17.321  1.4671 3.0930  0.4876  3.0101  0.6063  3.2449  0.8205  17.089  1.7739 17.552  2.3374 -0.4625416     2.934281  
1 1 1 -19 1   22 o 11.530  1.6484 1.5767  0.3791  2.3389  0.5126  0.6558  0.5634  15.036  1.7045 8.0239  2.8219 7.011956       3.296752  
1 1 1 -19 1   23 o 12.690  1.4727 1.6657  0.3565  1.2287  0.4593  2.3280  0.5654  10.519  2.2489 14.862  1.9022 -4.342480      2.945492  
1 1 1 -19 1   24 o 7.2213  2.7115 0.0000  0.0000  ?       ?       0.4942  0.5303  ?       ?      7.2213  2.7115 ?              ?         
1 1 1 -19 1   25 o 27.396  1.5998 0.0000  0.0000  ?       ?       7.9251  0.8765  ?       ?      27.396  1.5998 ?              ?         
1 1 1 -19 1   26 o 16.660  1.7567 3.0181  0.5853  3.0181  0.5853  ?       ?       16.660  1.7567 ?       ?      ?              ?         
1 1 1 -19 1   27 o 5.4472  1.7527 -0.1279 0.4157  0.0371  0.5121  -0.4467 0.7120  5.4935  2.4158 5.4008  2.5400 0.9270096E-01  3.505403  
1 1 1 -19 1   28 o 17.382  1.8103 3.3532  0.6294  3.3532  0.6294  ?       ?       17.382  1.8103 ?       ?      ?              ?         
1 1 1 -19 1   29 o 10.088  1.4444 0.9819  0.4111  2.8255  0.6109  -0.5446 0.5559  15.728  1.9421 4.4479  2.1386 11.27975       2.888868  
1 1 1 -19 1   30 f 15.439  1.3548 2.7715  0.4173  2.9251  0.6174  2.6424  0.5661  15.785  1.9558 15.093  1.8753 0.6918087      2.709584  
1 1 1 -19 1   31 o 5.6545  1.7167 0.1761  0.3736  0.5679  0.5208  -0.2390 0.5361  6.6245  2.6332 4.6845  2.2034 1.940046       3.433454  
1 1 1 -19 1   32 o 14.704  2.2037 2.7358  0.6481  2.7358  0.6481  ?       ?       14.704  2.2037 ?       ?      ?              ?         
1 1 1 -19 2   1  f 46.420  1.4468 21.802  1.3427  21.211  1.8712  22.429  1.9280  45.773  2.0440 47.067  2.0481 -1.294426      2.893544  
1 1 1 -19 2   2  o 71.664  2.1843 52.647  3.1263  50.906  4.2858  54.626  4.5705  70.429  3.0426 72.899  3.1348 -2.470009      4.368584  
1 1 1 -19 2   3  o 26.612  1.0263 7.1263  0.5456  7.0486  0.7880  7.1978  0.7562  26.469  1.4886 26.756  1.4131 -0.2866726     2.052514  
1 1 1 -19 2   4  o 12.277  1.8781 0.0000  0.0000  ?       ?       1.5213  0.4611  ?       ?      12.277  1.8781 ?              ?         
1 1 1 -19 2   5  o 20.165  1.7669 3.8120  0.6680  5.0844  1.2320  3.2820  0.7951  22.328  2.7588 18.002  2.2083 4.325827       3.533766  
1 1 1 -19 2   6  o 56.227  1.7247 32.033  1.9367  30.826  2.6538  33.407  2.8328  55.107  2.4079 57.346  2.4699 -2.238495      3.449383  
1 1 1 -19 2   7  o 32.888  1.1595 10.856  0.7601  11.314  1.1314  10.480  1.0261  33.511  1.6881 32.265  1.5901 1.245419       2.319074  
1 1 1 -19 2   8  o 51.888  1.6224 27.239  1.6815  25.976  2.3068  28.672  2.4561  50.612  2.2789 53.164  2.3099 -2.551525      3.244858  
1 1 1 -19 2   9  o 16.873  1.2228 2.8465  0.4070  3.5700  0.6047  2.2472  0.5504  18.827  1.6060 14.920  1.8444 3.906878       2.445617  
1 1 1 -19 2   10 o 87.103  5.5899 82.776  9.7379  82.776  9.7379  ?       ?       87.103  5.5899 ?       ?      ?              ?         
1 1 1 -19 2   11 o 48.697  1.5339 23.959  1.4903  22.671  2.0227  25.489  2.2041  47.281  2.1391 50.113  2.1991 -2.832161      3.067861  
1 1 1 -19 2   12 o 91.681  2.8650 88.696  5.2515  87.024  7.3119  90.478  7.5473  90.820  4.0255 92.542  4.0778 -1.721313      5.729969  
1 1 1 -19 2   13 o 72.745  2.2508 54.821  3.2699  52.879  4.4788  57.037  4.7850  71.408  3.1360 74.083  3.2295 -2.674286      4.501608  
1 1 1 -19 2   14 o 40.682  1.8636 0.0000  0.0000  ?       ?       16.794  1.5163  ?       ?      40.682  1.8636 ?              ?         
1 1 1 -19 2   15 o 16.756  1.6832 2.8456  0.5641  2.8456  0.5641  ?       ?       16.756  1.6832 ?       ?      ?              ?         
1 1 1 -19 2   16 o 18.032  1.6734 0.0000  0.0000  ?       ?       3.2973  0.6035  ?       ?      18.032  1.6734 ?              ?         
1 1 1 -19 2   17 o 23.370  2.2206 6.1907  0.9202  4.8286  1.5410  6.9456  1.1472  20.779  3.8526 25.962  2.2095 -5.183086      4.441233  
1 1 1 -19 2   18 o 28.967  1.6107 8.5348  0.9331  8.5348  0.9331  ?       ?       28.967  1.6107 ?       ?      ?              ?         
1 1 1 -19 2   19 o 21.693  1.6211 0.0000  0.0000  ?       ?       4.8012  0.7033  ?       ?      21.693  1.6211 ?              ?         
1 1 1 -19 2   20 o 6.5684  1.6235 -0.3536 0.3643  -1.3060 0.4717  1.0526  0.5732  3.3256  1.6628 9.8112  2.7890 -6.485611      3.247082  
1 1 1 -19 2   21 o 30.748  1.5780 9.8909  0.9679  10.908  1.4014  8.9634  1.3385  32.295  2.1697 29.201  2.2918 3.093483       3.155924  
1 1 1 -19 2   22 o 27.225  1.1833 7.6676  0.6434  7.4017  0.9237  7.9182  0.8966  26.737  1.7274 27.713  1.6177 -0.9754639     2.366657  
1 1 1 -19 2   23 o 15.299  1.8623 2.4617  0.5698  2.4617  0.5698  ?       ?       15.299  1.8623 ?       ?      ?              ?         
1 1 1 -19 2   24 o 7.2558  2.6484 0.5227  0.5003  0.5227  0.5003  ?       ?       7.2558  2.6484 ?       ?      ?              ?         
1 1 1 -19 2   25 o 13.515  2.1954 0.0000  0.0000  ?       ?       2.0216  0.5934  ?       ?      13.515  2.1954 ?              ?         
1 1 1 -19 2   26 o 14.862  2.1131 0.0000  0.0000  ?       ?       2.4916  0.6281  ?       ?      14.862  2.1131 ?              ?         
1 1 1 -19 2   27 o 16.690  1.3990 3.0709  0.4561  3.9836  0.6744  2.3013  0.6192  19.134  1.7622 14.245  2.1734 4.888404       2.798066  
1 1 1 -19 2   28 o 5.7712  1.7667 0.1457  0.3798  0.2803  0.5099  -0.0220 0.5691  6.0544  2.5270 5.4881  2.4697 0.5662751      3.533402  
1 1 1 -19 2   29 o 5.3810  2.3745 0.0763  0.4994  0.0763  0.4994  ?       ?       5.3810  2.3745 ?       ?      ?              ?         
1 1 1 -19 2   30 o 7.2462  1.1500 0.6849  0.2747  1.3108  0.3148  -1.3158 0.5629  10.928  1.4403 3.5640  1.7932 7.364314       2.299996  
1 1 1 -19 2   31 o 5.0969  1.9533 0.2751  0.2795  0.2751  0.2795  ?       ?       5.0969  1.9533 ?       ?      ?              ?         
1 1 1 -19 3   1  o 89.653  2.7626 83.793  4.9513  82.271  6.8806  85.428  7.1305  88.841  3.8724 90.464  3.9411 -1.622765      5.525150  
1 1 1 -19 3   2  o 23.087  1.0242 5.3070  0.4705  4.8219  0.6281  5.9272  0.7101  21.898  1.4340 24.276  1.4626 -2.377577      2.048329  
1 1 1 -19 3   3  o 52.969  1.6326 28.411  1.7284  27.613  2.3913  29.284  2.5010  52.196  2.2907 53.742  2.3268 -1.545406      3.265197  
1 1 1 -19 3   4  o 20.744  1.4152 4.3245  0.5871  4.3245  0.5871  ?       ?       20.744  1.4152 ?       ?      ?              ?         
1 1 1 -19 3   5  o 67.930  3.0060 48.186  4.0836  48.101  5.8089  48.270  5.7419  67.851  4.2806 68.010  4.2213 -0.1595154     6.011939  
1 1 1 -19 3   6  o 40.505  1.3115 16.515  1.0615  15.822  1.4635  17.284  1.5418  39.612  1.8474 41.398  1.8621 -1.786686      2.623003  
1 1 1 -19 3   7  o 59.258  2.1928 36.490  2.5246  33.449  3.9783  38.540  3.2667  56.974  3.4913 61.542  2.6541 -4.567444      4.385567  
1 1 1 -19 3   8  o 45.015  1.4494 20.474  1.3028  20.656  1.9005  20.313  1.7893  45.190  2.1028 44.839  1.9953 0.3509216      2.898768  
1 1 1 -19 3   9  o 59.541  1.8420 36.090  2.1931  35.313  3.0652  36.904  3.1391  58.886  2.6026 60.196  2.6074 -1.309963      3.684041  
1 1 1 -19 3   10 o 39.020  2.4357 15.482  1.9008  15.482  1.9008  ?       ?       39.020  2.4357 ?       ?      ?              ?         
1 1 1 -19 3   11 o 67.742  2.0820 47.086  2.8207  47.067  4.0021  47.105  3.9762  67.722  2.9548 67.761  2.9340 -0.3923035E-01 4.164029  
1 1 1 -19 3   12 o 63.159  1.9484 40.845  2.4588  41.853  3.5721  39.937  3.3897  63.875  2.7961 62.442  2.7143 1.433979       3.896892  
1 1 1 -19 3   13 o 10.600  2.3790 1.1911  0.4919  1.1911  0.4919  ?       ?       10.600  2.3790 ?       ?      ?              ?         
1 1 1 -19 3   14 o 41.783  1.3996 17.712  1.1683  16.637  1.6185  18.882  1.6883  40.454  2.0004 43.112  1.9580 -2.658104      2.799206  
1 1 1 -19 3   16 o 14.480  1.6142 2.2573  0.4245  3.5386  0.6211  1.1340  0.5816  18.683  1.6622 10.277  2.7676 8.406319       3.228410  
1 1 1 -19 3   17 f 26.998  1.9246 7.3307  0.9744  8.4874  1.7556  6.8157  1.1715  28.300  3.1017 25.696  2.2795 2.604458       3.849202  
1 1 1 -19 3   18 o 34.413  1.2706 12.083  0.8737  12.402  1.2684  11.794  1.2053  34.836  1.8205 33.991  1.7730 0.8445625      2.541216  
1 1 1 -19 3   19 o 21.191  1.5692 4.5759  0.6650  4.5759  0.6650  ?       ?       21.191  1.5692 ?       ?      ?              ?         
1 1 1 -19 3   20 o 22.038  1.1636 4.9601  0.5125  5.2391  0.7335  4.6941  0.7162  22.650  1.6192 21.425  1.6715 1.224934       2.327177  
1 1 1 -19 3   21 o 28.555  1.5612 8.5913  0.8847  9.0844  1.2037  8.0122  1.3046  29.548  2.0369 27.563  2.3666 1.985495       3.122422  
1 1 1 -19 3   22 o 27.448  1.6911 0.0000  0.0000  ?       ?       7.7927  0.9284  ?       ?      27.448  1.6911 ?              ?         
1 1 1 -19 3   23 o 20.462  1.6646 4.3624  0.6812  4.3624  0.6812  ?       ?       20.462  1.6646 ?       ?      ?              ?         
1 1 1 -19 3   24 o 12.923  2.4527 1.8774  0.6110  1.8774  0.6110  ?       ?       12.923  2.4527 ?       ?      ?              ?         
1 1 1 -19 3   25 o 9.1063  1.8427 0.9959  0.3938  1.5015  0.5374  0.4100  0.5786  11.330  2.4413 6.8821  2.7608 4.448442       3.685366  
1 1 1 -19 3   26 o 5.4976  1.7296 -0.1041 0.4095  0.2864  0.5330  -0.6670 0.6399  6.2295  2.5908 4.7656  2.2922 1.463907       3.459204  
1 1 1 -19 3   27 o 18.567  1.8795 3.8061  0.6979  3.8061  0.6979  ?       ?       18.567  1.8795 ?       ?      ?              ?         
1 1 1 -19 3   28 o 15.791  1.1174 2.5986  0.3529  2.5986  0.3529  ?       ?       15.791  1.1174 ?       ?      ?              ?         
1 1 1 -19 3   29 o 4.7814  2.3496 0.0000  0.0000  ?       ?       -1.0198 0.7724  ?       ?      4.7814  2.3496 ?              ?         
1 1 1 -19 3   30 o 14.322  1.5425 2.8807  0.3650  3.9153  0.4709  1.3240  0.5777  19.100  1.2328 9.5445  2.8279 9.555893       3.084932  
1 1 1 -19 3   31 o 3.9031  1.3709 -0.4643 0.2450  -0.5263 0.2669  -0.1324 0.6173  2.6949  1.3335 5.1113  2.3956 -2.416476      2.741736  
1 1 1 -19 4   1  o 14.056  1.2377 1.8976  0.3198  1.1832  0.4059  3.0663  0.5192  10.654  1.9790 17.459  1.4868 -6.804661      2.475312  
1 1 1 -19 4   2  o 45.796  1.4398 21.195  1.3185  21.191  1.8807  21.200  1.8491  45.787  2.0538 45.805  2.0185 -0.1834488E-01 2.879611  
1 1 1 -19 4   3  o 18.751  1.5404 0.0000  0.0000  ?       ?       3.5362  0.5777  ?       ?      18.751  1.5404 ?              ?         
1 1 1 -19 4   4  o 27.394  1.1014 7.5614  0.6023  7.1120  0.8590  7.9960  0.8447  26.586  1.6155 28.203  1.4975 -1.616056      2.202773  
1 1 1 -19 4   5  o 24.947  1.8815 6.5586  0.9023  4.7996  1.3312  8.0533  1.2271  21.671  3.0714 28.223  2.1739 -6.552408      3.762900  
1 1 1 -19 4   6  o 18.563  1.1798 3.4692  0.4379  3.4975  0.6124  3.4396  0.6263  18.643  1.6425 18.484  1.6940 0.1584454      2.359586  
1 1 1 -19 4   7  o 8.7471  2.7756 0.0000  0.0000  ?       ?       0.7687  0.5443  ?       ?      8.7471  2.7756 ?              ?         
1 1 1 -19 4   8  o 48.431  1.5292 23.689  1.4785  24.408  2.1701  23.066  2.0198  49.103  2.2097 47.759  2.1146 1.344627       3.058485  
1 1 1 -19 4   9  o 52.187  1.6370 27.609  1.7082  26.928  2.3835  28.327  2.4492  51.527  2.3129 52.847  2.3173 -1.320187      3.274046  
1 1 1 -19 4   10 o 56.803  2.5059 33.395  2.8454  33.135  3.9541  33.675  4.0977  56.600  3.4930 57.005  3.5941 -0.4042931     5.011847  
1 1 1 -19 4   11 o 45.852  1.4920 21.307  1.3675  21.142  1.9625  21.463  1.9066  45.668  2.1486 46.035  2.0708 -0.3672333     2.984083  
1 1 1 -19 4   12 o 36.933  1.2715 13.740  0.9362  14.315  1.3910  13.264  1.2658  37.626  1.8485 36.240  1.7464 1.385624       2.543024  
1 1 1 -19 4   14 o 38.590  1.3254 14.953  1.0129  16.194  1.5676  14.063  1.3272  39.924  1.9632 37.257  1.7811 2.667244       2.650763  
1 1 1 -19 4   15 o 55.189  1.7592 31.334  1.9395  31.711  2.8190  30.995  2.6725  55.470  2.5410 54.908  2.4336 0.5624619      3.518426  
1 1 1 -19 4   16 o 7.7179  1.9433 0.5406  0.3796  0.6251  0.5261  0.4488  0.5482  8.0275  2.7345 7.4084  2.7619 0.6191664      3.886528  
1 1 1 -19 4   17 o 22.668  2.0425 3.9443  0.7632  8.5842  1.8459  2.9875  0.8382  28.372  3.2530 16.963  2.4709 11.40958       4.085020  
1 1 1 -19 4   18 o 25.095  1.2205 6.4256  0.6105  6.3793  0.8990  6.4652  0.8317  24.990  1.7987 25.200  1.6502 -0.2095242     2.441023  
1 1 1 -19 4   19 o 5.5134  2.4472 -0.1512 0.5410  -0.1512 0.5410  ?       ?       5.5134  2.4472 ?       ?      ?              ?         
1 1 1 -19 4   20 o 24.992  1.7156 6.3979  0.8575  6.3979  0.8575  ?       ?       24.992  1.7156 ?       ?      ?              ?         
1 1 1 -19 4   21 o 17.076  1.6771 2.8986  0.5451  2.5333  0.6604  3.6797  0.9657  15.576  2.1200 18.576  2.5993 -2.999949      3.354243  
1 1 1 -19 4   22 o 10.434  1.9859 1.2186  0.4258  0.9987  0.5752  1.4852  0.6332  9.4295  2.8277 11.439  2.7890 -2.009028      3.971722  
1 1 1 -19 4   23 o 19.414  1.8501 3.9691  0.7183  3.9691  0.7183  ?       ?       19.414  1.8501 ?       ?      ?              ?         
1 1 1 -19 4   24 o 24.708  1.6671 0.0000  0.0000  ?       ?       6.3848  0.8238  ?       ?      24.708  1.6671 ?              ?         
1 1 1 -19 4   25 o 10.215  2.9683 0.0000  0.0000  ?       ?       1.3156  0.6424  ?       ?      10.215  2.9683 ?              ?         
1 1 1 -19 4   26 o 14.304  1.7380 2.1834  0.3630  2.0573  0.3964  2.8399  0.9044  13.935  1.4223 14.674  3.1716 -0.7389793     3.475941  
1 1 1 -19 4   27 o 21.954  1.2121 5.0397  0.5322  5.0397  0.5322  ?       ?       21.954  1.2121 ?       ?      ?              ?         
1 1 1 -19 4   28 o 4.5156  1.8476 0.1277  0.2655  0.1277  0.2655  ?       ?       4.5156  1.8476 ?       ?      ?              ?         
1 1 1 -19 4   29 o 5.9394  1.9179 -0.0029 0.4807  -0.1070 0.5917  0.1992  0.8245  5.3213  2.4390 6.5574  2.9606 -1.236177      3.835834  
1 1 1 -19 4   30 o 4.2500  2.0743 0.0000  0.0000  ?       ?       -0.7099 0.5788  ?       ?      4.2500  2.0743 ?              ?         
1 1 1 -19 4   31 o 7.5484  2.0942 0.7266  0.3271  0.7266  0.3271  ?       ?       7.5484  2.0942 ?       ?      ?              ?         
1 1 1 -19 5   1  o 24.316  1.0727 5.9582  0.5206  5.5751  0.7402  6.3333  0.7324  23.536  1.5726 25.096  1.4592 -1.560553      2.145307  
1 1 1 -19 5   2  o 42.950  1.3797 18.556  1.1815  19.413  1.7548  17.844  1.5980  43.844  2.0012 42.056  1.8999 1.788338       2.759454  
1 1 1 -19 5   3  o 29.920  1.5937 0.0000  0.0000  ?       ?       9.0056  0.9537  ?       ?      29.920  1.5937 ?              ?         
1 1 1 -19 5   4  o 37.030  1.2563 13.661  0.9248  12.471  1.2280  15.219  1.4056  35.192  1.7447 38.867  1.8082 -3.674656      2.512690  
1 1 1 -19 5   5  o 51.985  2.3624 27.724  2.4548  27.052  3.4998  28.375  3.4442  51.338  3.4086 52.632  3.2719 -1.293724      4.724854  
1 1 1 -19 5   6  o 9.3433  1.7159 0.7688  0.3754  0.0866  0.4967  1.6774  0.5733  6.0125  2.5009 12.674  2.3500 -6.661625      3.431729  
1 1 1 -19 5   7  o 58.199  2.2548 35.363  2.5087  32.183  4.1001  37.266  3.1718  55.843  3.6711 60.555  2.6189 -4.711689      4.509523  
1 1 1 -19 5   8  o 26.027  1.1306 6.7942  0.5866  7.0916  0.8719  6.5481  0.7930  26.541  1.6425 25.513  1.5542 1.028252       2.261239  
1 1 1 -19 5   9  o 87.627  2.7018 79.751  4.7344  80.245  6.7539  79.274  6.6385  87.875  3.8429 87.378  3.7987 0.4960938      5.403524  
1 1 1 -19 5   10 o 26.241  1.5163 6.9583  0.7801  6.8908  1.0061  7.0602  1.2352  26.114  1.9263 26.368  2.3422 -0.2540150     3.032540  
1 1 1 -19 5   11 o 63.984  1.9886 41.732  2.5344  43.787  3.7914  40.071  3.4076  65.355  2.9006 62.613  2.7211 2.742527       3.977193  
1 1 1 -19 5   12 o 27.891  1.1580 7.8342  0.6452  8.1251  0.9408  7.5759  0.8865  28.376  1.6578 27.406  1.6173 0.9697876      2.315965  
1 1 1 -19 5   13 o 72.012  2.2401 53.708  3.2217  55.274  4.7071  52.328  4.4190  72.949  3.2263 71.074  3.1087 1.875549       4.480290  
1 1 1 -19 5   14 o 17.361  1.8050 3.0556  0.6268  3.0556  0.6268  ?       ?       17.361  1.8050 ?       ?      ?              ?         
1 1 1 -19 5   15 o 44.477  1.4726 20.175  1.3080  20.474  1.9079  19.911  1.7966  44.766  2.1310 44.188  2.0329 0.5781631      2.945167  
1 1 1 -19 5   16 o 31.865  1.2595 9.9976  0.7900  8.2243  1.0203  12.652  1.2483  28.444  1.7936 35.286  1.7688 -6.842577      2.519038  
1 1 1 -19 5   17 o 51.282  2.5148 28.298  2.5562  29.415  3.9089  27.463  3.3788  51.932  3.7635 50.631  3.3367 1.300629       5.029633  
1 1 1 -19 5   18 o 26.257  1.2093 6.9653  0.6321  6.2002  0.8502  7.9106  0.9451  24.656  1.7241 27.858  1.6962 -3.202652      2.418593  
1 1 1 -19 5   19 f 35.086  1.2988 12.604  0.9098  11.695  1.2503  13.627  1.3265  33.737  1.8530 36.434  1.8204 -2.697250      2.597612  
1 1 1 -19 5   20 o 24.201  1.8666 6.0344  0.9035  6.0344  0.9035  ?       ?       24.201  1.8666 ?       ?      ?              ?         
1 1 1 -19 5   21 o 24.856  1.5594 6.2056  0.7497  5.4692  0.9286  7.5846  1.2707  22.918  2.0259 26.794  2.3713 -3.875086      3.118833  
1 1 1 -19 5   22 o 27.189  1.3949 7.4125  0.7258  8.9957  1.2626  6.6313  0.8870  29.124  2.1677 25.254  1.7561 3.869509       2.789735  
1 1 1 -19 5   23 o 20.431  1.0870 4.3403  0.4160  4.3583  0.5079  4.3035  0.7252  20.629  1.2310 20.234  1.7920 0.3951969      2.174043  
1 1 1 -19 5   24 o 19.666  1.0517 3.5461  0.3675  3.0651  0.4203  5.1055  0.7568  17.289  1.2156 22.044  1.7166 -4.754524      2.103428  
1 1 1 -19 5   25 o 21.037  1.2434 4.5995  0.5231  4.5995  0.5231  ?       ?       21.037  1.2434 ?       ?      ?              ?         
1 1 1 -19 5   26 o 14.885  1.9252 3.3917  0.5064  4.3784  0.6115  1.2368  0.9036  20.291  1.5067 9.4791  3.5433 10.81210       3.850390  
1 1 1 -19 5   27 o 11.384  1.5472 1.5063  0.2765  1.5006  0.3097  1.5288  0.6138  11.925  1.2987 10.844  2.8086 1.081303       3.094317  
1 1 1 -19 5   28 o 14.468  1.2272 1.9422  0.2879  1.7040  0.3171  3.0572  0.6861  12.704  1.2482 16.233  2.1133 -3.529169      2.454362  
1 1 1 -19 5   29 o 13.146  2.0923 2.1521  0.5159  1.6386  0.6265  3.2336  0.9092  10.993  2.8328 15.299  3.0798 -4.305902      4.184532  
1 1 1 -19 5   30 o 14.610  1.2290 2.2677  0.3591  2.2677  0.3591  ?       ?       14.610  1.2290 ?       ?      ?              ?         
1 1 1 -19 5   31 o 5.9338  1.7139 0.3760  0.2828  0.3728  0.3161  0.3886  0.6330  5.6524  2.0992 6.2152  2.7098 -0.5628161     3.427773  
1 1 1 -19 6   1  o 38.443  1.2868 14.819  0.9844  15.722  1.4835  14.109  1.3158  39.472  1.8791 37.414  1.7585 2.058609       2.573599  
1 1 1 -19 6   2  o 64.401  1.9732 42.184  2.5385  40.763  3.4889  43.783  3.7005  63.265  2.7574 65.537  2.8232 -2.272648      3.946356  
1 1 1 -19 6   3  o 31.570  1.6170 0.0000  0.0000  ?       ?       10.028  1.0210  ?       ?      31.570  1.6170 ?              ?         
1 1 1 -19 6   4  o 37.417  1.2819 13.972  0.9519  15.144  1.4589  13.104  1.2562  38.759  1.8820 36.076  1.7410 2.683456       2.563816  
1 1 1 -19 6   5  o 35.922  1.8999 12.155  1.2720  15.829  2.3687  10.666  1.5079  39.384  3.0072 32.460  2.3226 6.923645       3.799730  
1 1 1 -19 6   6  o 34.259  1.2585 11.730  0.8567  12.615  1.3033  11.056  1.1369  35.380  1.8419 33.138  1.7154 2.242218       2.516975  
1 1 1 -19 6   7  o 33.107  1.2335 10.777  0.8020  12.418  1.2908  9.7454  1.0235  35.098  1.8389 31.117  1.6446 3.980619       2.467039  
1 1 1 -19 6   8  o 67.944  2.1105 47.126  2.8653  45.377  3.9498  49.070  4.1627  66.626  2.9642 69.263  3.0050 -2.637428      4.220959  
1 1 1 -19 6   9  o 50.715  1.6161 26.062  1.6385  25.254  2.2807  26.923  2.3556  49.904  2.2850 51.527  2.2858 -1.622684      3.232106  
1 1 1 -19 6   10 o 73.856  3.2925 57.912  4.8631  58.524  6.9174  57.314  6.8383  74.239  4.6588 73.472  4.6537 0.7668228      6.584938  
1 1 1 -19 6   11 o 55.663  1.7521 31.426  1.9427  33.040  2.9066  30.122  2.6117  56.918  2.5533 54.408  2.4001 2.509483       3.504266  
1 1 1 -19 6   13 o 11.279  2.6468 1.3566  0.5874  1.3566  0.5874  ?       ?       11.279  2.6468 ?       ?      ?              ?         
1 1 1 -19 6   14 o 49.096  2.2176 0.0000  0.0000  ?       ?       24.625  2.1775  ?       ?      49.096  2.2176 ?              ?         
1 1 1 -19 6   15 o 75.436  2.3908 59.991  3.6057  58.555  5.0178  61.525  5.1848  74.520  3.3668 76.353  3.3953 -1.833199      4.781543  
1 1 1 -19 6   16 o 21.664  1.7816 0.0000  0.0000  ?       ?       4.7747  0.7719  ?       ?      21.664  1.7816 ?              ?         
1 1 1 -19 6   17 o 10.493  2.9182 0.3174  0.7635  2.1404  1.7273  -0.1253 0.8512  13.905  4.9361 7.0808  3.1142 6.824407       5.836352  
1 1 1 -19 6   18 o 12.809  2.7605 1.7870  0.6870  1.7870  0.6870  ?       ?       12.809  2.7605 ?       ?      ?              ?         
1 1 1 -19 6   19 o 21.445  1.2005 4.9849  0.4828  6.3108  0.6472  3.3217  0.7248  24.955  1.2967 17.936  2.0206 7.018682       2.400944  
1 1 1 -19 6   20 o 25.134  1.1247 6.5852  0.5471  7.0163  0.7057  5.9359  0.8661  26.268  1.3433 24.001  1.8043 2.266500       2.249395  
1 1 1 -19 6   21 o 37.593  1.8889 14.973  1.4088  17.289  2.1622  13.264  1.8572  40.052  2.6992 35.133  2.6431 4.919544       3.777815  
1 1 1 -19 6   23 o 8.0318  1.7340 0.3437  0.2528  0.1433  0.2739  1.4958  0.6568  4.7834  1.9070 11.280  2.8966 -6.496710      3.467962  
1 1 1 -19 6   24 o 25.362  1.0795 6.8197  0.5361  7.4070  0.7118  6.0500  0.8149  26.773  1.3294 23.951  1.7012 2.821835       2.159067  
1 1 1 -19 6   25 o 26.967  1.1258 7.8122  0.6007  8.9190  0.8416  6.6632  0.8575  29.075  1.4474 24.860  1.7248 4.215380       2.251600  
1 1 1 -19 6   26 o 11.836  1.5995 1.4966  0.3786  1.4966  0.3786  ?       ?       11.836  1.5995 ?       ?      ?              ?         
1 1 1 -19 6   28 o 4.3558  1.4432 -0.1427 0.2614  -0.0679 0.2898  -0.4692 0.6055  3.9271  1.7651 4.7845  2.2838 -0.8573833     2.886405  
1 1 1 -19 6   29 f 4.4009  2.1678 -0.9310 0.6641  -0.9310 0.6641  ?       ?       4.4009  2.1678 ?       ?      ?              ?         
1 1 1 -19 6   30 o 9.2516  1.7779 1.0259  0.2858  0.9389  0.3178  1.3929  0.6527  8.9065  1.8463 9.5967  3.0389 -0.6901960     3.555805  
1 1 1 -19 6   31 o 8.7797  1.5868 1.2080  0.3074  1.4177  0.3475  0.4520  0.6598  11.204  1.5507 6.3557  2.7689 4.847900       3.173519  
1 1 1 -19 7   1  o 76.318  2.3207 59.842  3.5411  59.230  4.9366  60.491  5.0825  75.936  3.2505 76.701  3.3132 -0.7643814     4.641422  
1 1 1 -19 7   2  o 41.958  1.3098 17.424  1.0792  16.140  1.3801  19.444  1.7313  40.029  1.7239 43.887  1.9724 -3.858273      2.619587  
1 1 1 -19 7   3  o 26.876  1.0453 7.3314  0.5515  7.6770  0.7243  6.8548  0.8506  27.652  1.3097 26.100  1.6295 1.551500       2.090606  
1 1 1 -19 7   4  o 27.781  1.3594 7.7508  0.7553  7.7508  0.7553  ?       ?       27.781  1.3594 ?       ?      ?              ?         
1 1 1 -19 7   5  o 57.353  3.5758 0.0000  0.0000  ?       ?       33.869  4.1017  ?       ?      57.353  3.5758 ?              ?         
1 1 1 -19 7   6  o 39.632  1.3351 15.805  1.0561  16.363  1.5537  15.326  1.4398  40.274  1.9289 38.991  1.8463 1.282711       2.670171  
1 1 1 -19 7   7  f 8.6922  1.9379 0.5662  0.4214  0.0112  0.5500  1.3549  0.6557  6.0760  2.5843 11.308  2.8886 -5.232418      3.875861  
1 1 1 -19 7   8  o 11.561  2.6046 1.4130  0.5878  1.4130  0.5878  ?       ?       11.561  2.6046 ?       ?      ?              ?         
1 1 1 -19 7   9  o 34.345  1.4499 11.998  0.9807  11.537  1.5087  12.335  1.2906  33.734  2.2362 34.956  1.8460 -1.222454      2.899708  
1 1 1 -19 7   10 o 51.646  2.3063 27.456  2.3801  28.705  3.4530  26.325  3.2852  52.758  3.2725 50.534  3.2505 2.224155       4.612535  
1 1 1 -19 7   11 o 13.219  1.8314 1.8205  0.4884  3.2449  0.7274  0.6513  0.6590  17.897  2.0322 8.5410  3.0472 9.355734       3.662703  
1 1 1 -19 7   12 o 23.040  1.1140 5.5073  0.4914  5.9788  0.6283  4.7642  0.7888  24.380  1.2886 21.700  1.8175 2.679867       2.227905  
1 1 1 -19 7   13 o 28.890  1.1023 8.5081  0.6297  9.1246  0.8498  7.7574  0.9377  30.087  1.4122 27.694  1.6930 2.393381       2.204674  
1 1 1 -19 7   14 o 48.300  1.5284 23.522  1.4654  26.466  2.2464  21.342  1.9334  50.873  2.2078 45.726  2.1141 5.146767       3.056789  
1 1 1 -19 7   15 o 20.348  1.1450 4.4198  0.4173  4.7642  0.5026  3.6549  0.7490  21.757  1.1550 18.939  1.9774 2.818001       2.289982  
1 1 1 -19 7   16 o 36.719  1.2629 13.429  0.9168  16.380  1.4223  11.332  1.1992  40.096  1.7737 33.341  1.7983 6.754841       2.525838  
1 1 1 -19 7   17 o 4.9943  2.4009 0.0000  0.0000  ?       ?       -0.9687 0.6998  ?       ?      4.9943  2.4009 ?              ?         
1 1 1 -19 7   18 o 35.277  1.2195 12.660  0.8572  14.309  1.2566  11.225  1.1723  37.435  1.6783 33.119  1.7698 4.315922       2.439038  
1 1 1 -19 7   19 o 37.386  1.2663 14.355  0.9448  14.754  1.3065  13.918  1.3680  37.967  1.7206 36.805  1.8584 1.162636       2.532600  
1 1 1 -19 7   20 o 7.9928  2.1669 0.3934  0.5658  1.0028  0.6875  -0.8867 0.9964  9.6053  3.1258 6.3803  3.0018 3.225015       4.333801  
1 1 1 -19 7   21 o 18.277  1.3144 3.8995  0.4165  4.7033  0.5168  2.4092  0.7037  21.506  1.2015 15.048  2.3382 6.458474       2.628800  
1 1 1 -19 7   22 o 26.068  1.1167 7.1253  0.5729  7.6163  0.7641  6.4946  0.8659  27.203  1.4044 24.933  1.7365 2.269518       2.233310  
1 1 1 -19 7   23 o 9.1546  1.7395 0.8362  0.2496  0.7920  0.2690  1.1093  0.6689  8.5920  1.6246 9.7172  3.0763 -1.125194      3.478923  
1 1 1 -19 7   24 o 23.782  1.8110 0.0000  0.0000  ?       ?       6.0679  0.8614  ?       ?      23.782  1.8110 ?              ?         
1 1 1 -19 7   25 o 12.455  1.5490 2.4417  0.3670  3.4220  0.4456  0.3740  0.6471  18.108  1.2303 6.8017  2.8433 11.30618       3.098087  
1 1 1 -19 7   26 o 10.696  1.6814 1.9068  0.3412  2.2001  0.3676  0.0869  0.9157  14.502  1.2675 6.8893  3.1147 7.612497       3.362713  
1 1 1 -19 7   27 o 12.378  1.3336 1.2911  0.2559  1.0798  0.2769  2.5335  0.6712  10.077  1.3737 14.680  2.2863 -4.602891      2.667230  
1 1 1 -19 7   28 o 10.275  1.8938 0.3461  0.2821  0.0709  0.2935  3.6943  1.0238  4.4131  1.8827 16.136  3.2865 -11.72287      3.787554  
1 1 1 -19 7   30 o 13.204  1.7014 2.4965  0.3658  2.7524  0.4277  1.8002  0.7056  15.834  1.3507 10.574  3.1232 5.260055       3.402761  
1 1 1 -19 8   1  o 39.404  1.2541 15.417  0.9715  14.448  1.2473  16.911  1.5490  37.876  1.6465 40.932  1.8921 -3.055241      2.508229  
1 1 1 -19 8   2  o 49.622  1.5299 24.896  1.5178  25.738  2.1781  24.101  2.1161  50.439  2.1591 48.806  2.1679 1.633171       3.059708  
1 1 1 -19 8   3  o 46.350  1.4395 21.698  1.3341  22.388  1.8975  21.023  1.8761  47.084  2.0150 45.617  2.0564 1.467133       2.879023  
1 1 1 -19 8   4  o 71.974  3.1565 54.288  4.5436  54.595  6.4293  53.982  6.4220  72.185  4.4533 71.763  4.4745 0.4220505      6.312918  
1 1 1 -19 8   5  o 11.736  1.3732 1.3836  0.3223  1.3836  0.3223  ?       ?       11.736  1.3732 ?       ?      ?              ?         
1 1 1 -19 8   6  o 31.913  1.1240 10.294  0.7127  10.720  0.9671  9.7866  1.0544  32.653  1.4810 31.173  1.6912 1.479843       2.248014  
1 1 1 -19 8   7  o 25.690  1.2546 6.6265  0.6446  6.6265  0.6446  ?       ?       25.690  1.2546 ?       ?      ?              ?         
1 1 1 -19 8   8  o 31.858  1.1471 10.288  0.7255  10.946  0.9893  9.5228  1.0672  32.984  1.4996 30.733  1.7363 2.250971       2.294216  
1 1 1 -19 8   9  o 36.348  2.4138 13.433  1.7548  13.433  1.7548  ?       ?       36.348  2.4138 ?       ?      ?              ?         
1 1 1 -19 8   10 o 25.980  1.2763 6.7830  0.6632  6.7830  0.6632  ?       ?       25.980  1.2763 ?       ?      ?              ?         
1 1 1 -19 8   11 o 16.720  1.1121 2.8073  0.3719  2.8073  0.3719  ?       ?       16.720  1.1121 ?       ?      ?              ?         
1 1 1 -19 8   12 o 67.660  2.0879 47.288  2.8250  47.326  3.9628  47.249  4.0283  67.707  2.9264 67.613  2.9789 0.9385681E-01  4.175884  
1 1 1 -19 8   13 o 59.703  1.8526 36.698  2.2119  37.286  3.1344  36.115  3.1219  60.190  2.6038 59.216  2.6360 0.9737663      3.705167  
1 1 1 -19 8   14 o 29.541  1.1281 8.9170  0.6599  9.9192  0.9103  7.8074  0.9579  31.337  1.4525 27.744  1.7263 3.592394       2.256111  
1 1 1 -19 8   15 o 84.260  2.6834 75.824  4.4995  81.320  6.7834  71.506  6.0127  86.790  3.9079 81.729  3.6784 5.061035       5.366818  
1 1 1 -19 8   16 o 15.705  1.8140 3.4199  0.5565  5.6435  0.7232  0.1923  0.8713  23.578  1.5336 7.8310  3.2878 15.74741       3.627928  
1 1 1 -19 8   17 o 29.527  1.1274 8.9538  0.6563  9.4921  0.8752  8.2620  0.9921  30.600  1.4300 28.455  1.7432 2.145065       2.254741  
1 1 1 -19 8   18 o 31.574  1.1938 10.042  0.7446  12.543  1.1246  8.0894  0.9936  35.056  1.6040 28.092  1.7685 6.963959       2.387537  
1 1 1 -19 8   19 o 33.522  1.2111 11.551  0.8080  12.881  1.1462  10.237  1.1393  35.491  1.6148 31.553  1.8054 3.938028       2.422177  
1 1 1 -19 8   20 o 11.224  1.9999 0.3555  0.5817  -0.9084 0.6905  3.4442  1.0795  4.9716  2.3888 17.477  3.2081 -12.50550      3.999763  
1 1 1 -19 8   21 o 30.027  1.1755 9.4125  0.6988  10.646  0.9738  8.1029  1.0034  32.160  1.5140 27.894  1.7986 4.266056       2.351021  
1 1 1 -19 8   22 o 6.0071  1.7896 0.0743  0.2611  0.0056  0.2809  0.5121  0.7092  4.2594  1.8302 7.7547  3.0758 -3.495312      3.579113  
1 1 1 -19 8   23 o 30.935  1.5003 10.347  0.8990  10.077  1.4474  10.517  1.1471  30.312  2.3875 31.558  1.8175 -1.246008      3.000565  
1 1 1 -19 8   24 o 19.641  1.2343 4.3621  0.4459  4.8494  0.5564  3.4872  0.7456  21.573  1.2896 17.710  2.1051 3.863440       2.468680  
1 1 1 -19 8   25 o 25.088  1.5447 7.2138  0.7417  7.4402  0.9391  6.8383  1.2094  26.100  1.7990 24.076  2.5116 2.023750       3.089411  
1 1 1 -19 8   26 o 13.296  1.6849 2.4550  0.3644  2.8619  0.4293  1.4061  0.6893  16.472  1.3031 10.121  3.1076 6.351740       3.369794  
1 1 1 -19 8   27 o 17.766  1.2480 3.3301  0.4434  3.3301  0.4434  ?       ?       17.766  1.2480 ?       ?      ?              ?         
1 1 1 -19 8   28 o 18.585  1.8721 4.2950  0.6818  3.9105  0.8689  4.9109  1.0996  17.831  2.4365 19.339  2.8431 -1.508150      3.744295  
1 1 1 -19 8   30 o 13.785  1.5292 2.2687  0.3528  2.1743  0.4076  2.5506  0.7043  13.996  1.4560 13.575  2.6896 0.4211102      3.058431  
1 1 1 -19 9   1  f 31.378  1.1292 9.8187  0.7020  11.915  1.0452  8.0958  0.9475  34.411  1.5188 28.346  1.6714 6.064777       2.258369  
1 1 1 -19 9   2  o 23.647  1.7192 0.0000  0.0000  ?       ?       5.6353  0.8131  ?       ?      23.647  1.7192 ?              ?         
1 1 1 -19 9   3  o 33.163  1.1393 10.873  0.7350  10.266  0.9257  11.909  1.2092  31.955  1.4485 34.372  1.7590 -2.417974      2.278620  
1 1 1 -19 9   4  o 66.959  2.9373 46.516  3.9165  49.964  5.8815  43.768  5.2498  69.105  4.2555 64.814  4.0499 4.291428       5.874563  
1 1 1 -19 9   5  o 107.696 3.3577 122.351 7.2147  128.239 10.660  117.374 9.8002  109.954 4.8475 105.437 4.6474 4.516792       6.715434  
1 1 1 -19 9   6  o 31.402  1.3802 10.062  0.8565  9.1247  1.2755  10.832  1.1559  30.028  2.1239 32.777  1.7633 -2.748884      2.760440  
1 1 1 -19 9   7  o 29.321  1.1121 8.5593  0.6265  8.3181  0.7790  9.0011  1.0543  28.769  1.3539 29.874  1.7646 -1.105597      2.224110  
1 1 1 -19 9   8  o 46.051  1.7925 21.704  1.5918  21.178  2.6051  22.017  2.0108  45.489  2.8635 46.613  2.1569 -1.124340      3.584957  
1 1 1 -19 9   9  o 29.654  2.1412 8.9150  1.2699  8.9150  1.2699  ?       ?       29.654  2.1412 ?       ?      ?              ?         
1 1 1 -19 9   10 o 17.553  2.1216 0.0000  0.0000  ?       ?       3.1266  0.7448  ?       ?      17.553  2.1216 ?              ?         
1 1 1 -19 9   11 f 59.973  1.8502 36.866  2.2184  36.791  3.0947  36.945  3.1817  59.930  2.5819 60.016  2.6507 -0.8615112E-01 3.700375  
1 1 1 -19 9   13 o 16.797  1.6927 3.8175  0.4715  6.3643  0.6312  0.6007  0.7094  25.135  1.2556 8.4581  3.1439 16.67684       3.385356  
1 1 1 -19 9   14 o 48.842  1.5489 24.172  1.5046  26.778  2.2794  22.160  2.0030  51.132  2.2289 46.552  2.1513 4.580101       3.097799  
1 1 1 -19 9   15 o 55.296  1.7731 30.973  1.9317  36.207  3.0722  27.551  2.4842  58.989  2.6040 51.603  2.4071 7.385921       3.546129  
1 1 1 -19 9   16 o 7.7543  2.0058 0.5013  0.2835  0.5098  0.2978  0.4193  0.9270  6.9693  2.0197 8.5392  3.4660 -1.569890      4.011504  
1 1 1 -19 9   17 o 7.0455  1.9347 0.5263  0.2808  0.5263  0.2808  ?       ?       7.0455  1.9347 ?       ?      ?              ?         
1 1 1 -19 9   18 o 25.108  1.1571 6.6179  0.5620  7.4097  0.7385  5.5283  0.8664  27.022  1.3665 23.194  1.8677 3.827490       2.314229  
1 1 1 -19 9   19 o 22.416  1.7821 5.3917  0.7822  5.6959  1.0287  4.9746  1.2045  23.326  2.2049 21.507  2.8004 1.819714       3.564237  
1 1 1 -19 9   20 o 34.825  1.2317 12.559  0.8513  12.703  1.1407  12.379  1.2791  35.125  1.6238 34.525  1.8524 0.5996094      2.463359  
1 1 1 -19 9   21 o 6.0830  2.0068 0.3803  0.2833  0.3803  0.2833  ?       ?       6.0830  2.0068 ?       ?      ?              ?         
1 1 1 -19 9   22 o 10.077  1.5285 1.5595  0.3038  1.9423  0.3394  0.0160  0.6814  13.768  1.2324 6.3858  2.7976 7.382673       3.057031  
1 1 1 -19 9   23 o 15.600  2.3959 0.0000  0.0000  ?       ?       2.7131  0.7475  ?       ?      15.600  2.3959 ?              ?         
1 1 1 -19 9   24 o 17.148  1.2262 3.0598  0.4205  3.0598  0.4205  ?       ?       17.148  1.2262 ?       ?      ?              ?         
1 1 1 -19 9   25 o 11.233  1.9565 0.9038  0.2968  0.7002  0.3118  2.8633  0.9673  7.8158  1.9891 14.650  3.3696 -6.834236      3.912932  
1 1 1 -19 9   26 o 5.7921  2.1478 0.3479  0.3307  0.3479  0.3307  ?       ?       5.7921  2.1478 ?       ?      ?              ?         
1 1 1 -19 9   27 o 9.6185  1.5409 1.6013  0.3537  1.9753  0.3813  -0.7026 0.9464  13.563  1.4056 5.6744  2.7425 7.888141       3.081785  
1 1 1 -19 9   28 o 6.3792  2.2130 0.4916  0.3455  0.4916  0.3455  ?       ?       6.3792  2.2130 ?       ?      ?              ?         
1 1 1 -19 9   29 o 9.0759  1.8226 0.8070  0.3000  0.5293  0.3343  1.9544  0.6796  6.5127  2.1799 11.639  2.9215 -5.126371      3.645187  
1 1 1 -19 9   30 o 5.0257  2.0683 0.2240  0.3347  0.2240  0.3347  ?       ?       5.0257  2.0683 ?       ?      ?              ?         
1 1 1 -19 10  1  o 33.211  1.1664 11.181  0.7683  11.735  1.0383  10.511  1.1421  34.145  1.5203 32.278  1.7692 1.867783       2.332700  
1 1 1 -19 10  2  o 75.848  2.3221 59.216  3.5216  60.560  5.0541  57.948  4.9097  76.676  3.2958 75.020  3.2722 1.655807       4.644297  
1 1 1 -19 10  3  o 46.052  2.0483 21.567  1.8809  23.518  2.7907  19.944  2.5462  47.944  2.9104 44.160  2.8829 3.783745       4.096536  
1 1 1 -19 10  4  o 67.973  2.0756 47.280  2.8207  46.927  3.9327  47.653  4.0480  67.729  2.9033 68.217  2.9670 -0.4878922     4.151185  
1 1 1 -19 10  5  o 43.416  1.3877 19.057  1.2022  19.152  1.6480  18.949  1.7578  43.548  1.8922 43.285  2.0305 0.2632179      2.775439  
1 1 1 -19 10  6  o 81.413  3.1451 69.556  4.7832  71.158  8.4309  68.795  5.8086  81.329  5.1832 81.496  3.5637 -0.1660233     6.290112  
1 1 1 -19 10  7  o 20.963  1.1585 4.5722  0.4379  4.7815  0.5241  4.0886  0.7968  21.821  1.2008 20.106  1.9816 1.715088       2.317027  
1 1 1 -19 10  8  o 30.325  1.7016 9.4070  1.0231  9.7944  1.3780  8.9311  1.5272  31.064  2.2180 29.586  2.5810 1.477844       3.403114  
1 1 1 -19 10  9  o 32.984  1.5216 10.962  1.0038  10.962  1.0038  ?       ?       32.984  1.5216 ?       ?      ?              ?         
1 1 1 -19 10  10 o 38.270  1.2917 14.836  0.9865  16.053  1.4012  13.640  1.3891  39.844  1.7583 36.695  1.8928 3.149807       2.583473  
1 1 1 -19 10  11 o 51.750  1.6350 26.567  1.6618  31.618  2.6776  23.403  2.1195  55.590  2.4083 47.910  2.2119 7.679417       3.269959  
1 1 1 -19 10  12 o 14.936  1.1498 2.2444  0.3435  2.2444  0.3435  ?       ?       14.936  1.1498 ?       ?      ?              ?         
1 1 1 -19 10  13 o 32.418  1.2040 10.588  0.7757  12.400  1.1432  9.0428  1.0560  34.989  1.6337 29.847  1.7689 5.142006       2.407934  
1 1 1 -19 10  14 o 20.874  1.2192 4.6189  0.4758  5.0672  0.5957  3.8287  0.7909  22.402  1.3296 19.346  2.0440 3.055820       2.438414  
1 1 1 -19 10  15 o 26.270  1.6903 7.0095  0.8421  10.577  1.2925  4.3776  1.1101  32.102  2.0131 20.438  2.7159 11.66372       3.380622  
1 1 1 -19 10  16 o 8.3596  1.8385 0.6126  0.2419  0.5821  0.2560  0.8653  0.7370  7.4076  1.7533 9.3115  3.2321 -1.903914      3.677000  
1 1 1 -19 10  17 o 13.946  1.6975 2.5317  0.3626  2.9319  0.4177  1.3100  0.7298  17.020  1.2272 10.871  3.1655 6.148799       3.395084  
1 1 1 -19 10  18 o 34.856  1.2886 12.388  0.8920  14.644  1.3269  10.528  1.2049  37.759  1.7571 31.953  1.8855 5.806534       2.577246  
1 1 1 -19 10  19 o 27.310  1.7425 7.8877  0.9386  7.7645  1.2271  8.0614  1.4571  27.180  2.2574 27.440  2.6550 -0.2604904     3.484960  
1 1 1 -19 10  20 o 24.612  1.1205 5.9704  0.5125  5.5292  0.6104  7.0238  0.9433  23.261  1.3122 25.963  1.8166 -2.701853      2.240947  
1 1 1 -19 10  21 o 16.966  1.6313 3.7768  0.4361  5.2171  0.5586  1.5288  0.6979  22.570  1.2375 11.363  3.0189 11.20759       3.262679  
1 1 1 -19 10  23 o 6.8090  1.4816 0.4733  0.3237  0.9770  0.3682  -1.2405 0.6792  9.2654  2.0420 4.3527  2.1473 4.912714       2.963257  
1 1 1 -19 10  24 o 17.137  1.4874 2.4122  0.3773  2.0371  0.4038  4.9932  1.0593  13.849  1.4579 20.426  2.5930 -6.577625      2.974742  
1 1 1 -19 10  25 o 11.510  1.5907 2.3763  0.3831  2.9536  0.4230  -0.2633 0.9044  16.775  1.2606 6.2438  2.9211 10.53163       3.181482  
1 1 1 -19 10  26 o 9.1569  1.9774 0.9785  0.3518  0.9785  0.3518  ?       ?       9.1569  1.9774 ?       ?      ?              ?         
1 1 1 -19 10  27 o 6.7519  2.0581 0.0430  0.6179  1.0375  0.7789  -1.6458 1.0149  8.4419  3.2541 5.0619  2.5205 3.380018       4.116117  
1 1 1 -19 10  28 o 4.0443  1.8350 -0.0729 0.3207  -0.0729 0.3207  ?       ?       4.0443  1.8350 ?       ?      ?              ?         
1 1 1 -19 10  29 o 8.7388  1.8250 1.1373  0.3300  1.1873  0.3688  0.9360  0.7397  9.8693  1.9373 7.6084  3.0934 2.260828       3.649961  
1 1 1 -19 11  1  o 85.169  2.6235 75.222  4.4564  79.365  6.6084  71.766  6.0352  87.241  3.7874 83.097  3.6314 4.144051       5.247060  
1 1 1 -19 11  2  o 25.145  1.4982 6.6357  0.7191  7.3797  0.9246  5.4966  1.1440  27.050  1.7090 23.240  2.4613 3.810223       2.996437  
1 1 1 -19 11  3  o 56.124  2.1212 32.172  2.2614  32.796  3.8669  31.847  2.7879  56.315  3.4333 55.933  2.4922 0.3819695      4.242478  
1 1 1 -19 11  4  o 24.571  1.1037 5.9008  0.4990  5.6399  0.5924  6.5382  0.9260  23.695  1.2501 25.448  1.8194 -1.753239      2.207460  
1 1 1 -19 11  5  o 63.905  1.9651 41.591  2.5049  44.142  3.7117  39.457  3.3945  65.673  2.8259 62.137  2.7315 3.536285       3.930244  
1 1 1 -19 11  6  o 66.830  2.5698 44.904  3.1173  50.206  5.9129  42.864  3.6686  68.970  4.2866 64.690  2.8355 4.280022       5.139510  
1 1 1 -19 11  7  o 6.7708  2.1056 -0.7312 0.6654  0.3966  0.7969  -3.3288 1.2094  8.2067  3.2587 5.3349  2.6674 2.871830       4.211185  
1 1 1 -19 11  8  o 15.824  1.7202 3.1290  0.4110  3.6054  0.4761  1.7354  0.8143  18.937  1.2571 12.710  3.2025 6.226751       3.440417  
1 1 1 -19 11  9  o 66.527  2.6094 45.551  3.1473  44.304  3.7178  48.706  5.9121  65.601  2.8337 67.453  4.3824 -1.851212      5.218738  
1 1 1 -19 11  10 o 71.431  2.2145 52.881  3.1580  55.499  4.6372  50.617  4.3127  73.038  3.1745 69.824  3.0883 3.214005       4.428903  
1 1 1 -19 11  11 o 15.339  1.2243 2.3688  0.3756  2.3688  0.3756  ?       ?       15.339  1.2243 ?       ?      ?              ?         
1 1 1 -19 11  12 o 10.499  1.7528 1.3371  0.2887  1.4387  0.3127  0.7498  0.7517  11.946  1.3090 9.0520  3.2520 2.893729       3.505549  
1 1 1 -19 11  14 o 44.342  2.0671 20.743  1.8256  20.831  2.4776  20.638  2.7003  44.555  2.7805 44.129  3.0596 0.4259148      4.134247  
1 1 1 -19 11  15 o 31.608  1.2133 10.231  0.7503  10.415  0.9713  9.9587  1.1817  32.028  1.5163 31.187  1.8945 0.8405628      2.426573  
1 1 1 -19 11  16 o 31.054  1.5179 9.8164  0.9427  9.8164  0.9427  ?       ?       31.054  1.5179 ?       ?      ?              ?         
1 1 1 -19 11  17 o 8.3988  3.1517 0.0000  0.0000  ?       ?       0.6191  0.7163  ?       ?      8.3988  3.1517 ?              ?         
1 1 1 -19 11  18 o 28.835  1.7790 8.8499  1.0160  9.0199  1.3562  8.6326  1.5337  29.279  2.3160 28.391  2.7010 0.8878498      3.558024  
1 1 1 -19 11  19 o 19.340  2.1806 0.0000  0.0000  ?       ?       3.9478  0.8435  ?       ?      19.340  2.1806 ?              ?         
1 1 1 -19 11  20 o 43.542  1.4772 20.001  1.2811  22.184  1.9189  18.246  1.7206  45.652  2.1017 41.432  2.0764 4.219910       2.954455  
1 1 1 -19 11  22 o 9.9562  1.5374 1.4846  0.3117  1.8817  0.3544  0.1279  0.6551  13.482  1.3145 6.4306  2.7796 7.051063       3.074800  
1 1 1 -19 11  23 o 16.437  2.0004 3.8791  0.5641  5.0513  0.7050  1.7919  0.9407  21.712  1.6234 11.161  3.6565 10.55134       4.000723  
1 1 1 -19 11  24 o 23.556  1.4154 5.8482  0.6668  5.8482  0.6668  ?       ?       23.556  1.4154 ?       ?      ?              ?         
1 1 1 -19 11  25 o 9.1139  1.9375 1.0672  0.3022  1.0908  0.3151  0.7972  1.0658  10.038  1.5697 8.1903  3.5429 1.847206       3.875023  
1 1 1 -19 11  26 o 12.651  2.0041 1.0929  0.6818  -0.7593 0.8124  5.5039  1.2537  5.2003  2.5182 20.103  3.1184 -14.90239      4.008151  
1 1 1 -19 11  28 o 5.1449  1.5135 0.0810  0.3163  0.4559  0.3509  -1.5479 0.7314  6.1865  2.2218 4.1034  2.0557 2.083080       3.026910  
1 1 1 -19 11  29 o 9.7091  1.7874 0.6160  0.2884  0.2719  0.3086  2.9862  0.8101  5.1536  2.0338 14.265  2.9399 -9.110962      3.574811  
1 1 1 -19 12  1  o 39.868  1.6271 16.542  1.2170  17.347  1.5050  15.022  2.0686  41.428  1.8165 38.307  2.7000 3.120377       3.254148  
1 1 1 -19 12  3  o 36.306  1.2500 13.265  0.8970  13.021  1.1768  13.604  1.3857  35.933  1.6375 36.679  1.8890 -0.7457008     2.499964  
1 1 1 -19 12  4  o 47.162  1.4937 22.568  1.4082  23.229  1.9827  21.894  2.0004  47.873  2.0708 46.452  2.1532 1.421085       2.987391  
1 1 1 -19 12  5  o 31.969  1.1903 10.314  0.7559  11.956  1.0899  8.7919  1.0493  34.438  1.5824 29.500  1.7785 4.937555       2.380553  
1 1 1 -19 12  6  o 21.229  3.1240 0.0000  0.0000  ?       ?       4.6551  1.3264  ?       ?      21.229  3.1240 ?              ?         
1 1 1 -19 12  7  f 32.210  2.7214 0.0000  0.0000  ?       ?       10.650  1.7531  ?       ?      32.210  2.7214 ?              ?         
1 1 1 -19 12  8  o 70.453  2.1804 51.015  3.0548  55.302  4.6303  47.710  4.0651  72.981  3.1722 67.925  2.9923 5.056030       4.360862  
1 1 1 -19 12  9  o 83.866  3.3019 77.878  5.3487  82.664  6.9019  70.682  8.4632  88.175  3.9137 79.556  5.3190 8.618980       6.603715  
1 1 1 -19 12  10 o 30.105  1.2392 9.1906  0.7324  11.658  1.0694  7.0110  1.0050  33.951  1.5749 26.258  1.9137 7.692987       2.478404  
1 1 1 -19 12  11 o 19.844  1.1948 3.9649  0.4742  3.9649  0.4742  ?       ?       19.844  1.1948 ?       ?      ?              ?         
1 1 1 -19 12  12 o 22.817  1.1754 5.1167  0.4763  4.9326  0.5532  5.6438  0.9362  22.119  1.2506 23.515  1.9907 -1.395248      2.350887  
1 1 1 -19 12  14 o 35.334  1.2771 12.574  0.8944  15.206  1.3500  10.515  1.1940  38.606  1.7484 32.061  1.8620 6.544643       2.554241  
1 1 1 -19 12  16 o 36.338  1.2864 13.386  0.9285  15.740  1.3969  11.523  1.2427  39.184  1.7825 33.492  1.8553 5.691746       2.572796  
1 1 1 -19 12  17 o 14.647  2.0886 2.4575  0.7752  5.0440  1.0625  -0.4863 1.1335  21.851  2.4313 7.4432  3.3967 14.40822       4.177149  
1 1 1 -19 12  18 o 18.043  1.2639 2.9939  0.3779  2.7328  0.4209  4.0784  0.8578  16.387  1.2844 19.700  2.1773 -3.313208      2.527861  
1 1 1 -19 12  19 o 50.782  1.6982 27.246  1.7034  31.405  2.6783  24.421  2.2074  53.838  2.4873 47.726  2.3126 6.112232       3.396306  
1 1 1 -19 12  20 o 35.242  1.2991 13.061  0.9120  14.732  1.3232  11.548  1.2587  37.453  1.7664 33.031  1.9054 4.422558       2.598216  
1 1 1 -19 12  22 o 11.677  3.1862 0.0000  0.0000  ?       ?       1.7789  0.7646  ?       ?      11.677  3.1862 ?              ?         
1 1 1 -19 12  23 o 13.695  1.5301 1.9251  0.3350  1.7661  0.3742  2.5664  0.7514  12.910  1.4492 14.480  2.6953 -1.570643      3.060175  
1 1 1 -19 12  25 o 10.992  1.4469 2.2863  0.4189  3.0210  0.4535  -1.9758 1.0924  16.857  1.3453 5.1281  2.5621 11.72854       2.893784  
1 1 1 -19 12  26 o 8.6851  3.1357 0.0000  0.0000  ?       ?       1.0905  0.6997  ?       ?      8.6851  3.1357 ?              ?         
1 1 1 -19 12  27 f 12.149  1.5604 1.6406  0.3792  1.6406  0.3792  ?       ?       12.149  1.5604 ?       ?      ?              ?         
1 1 1 -19 12  28 o 6.5197  2.8875 0.0000  0.0000  ?       ?       0.4675  0.7476  ?       ?      6.5197  2.8875 ?              ?         
1 1 1 -19 13  1  o 86.589  4.0419 83.863  6.9978  85.439  10.036  82.373  9.7621  87.331  5.7462 85.846  5.6858 1.484787       8.083744  
1 1 1 -19 13  2  o 75.314  2.3299 58.537  3.4936  62.934  5.2544  55.053  4.6772  77.760  3.3786 72.869  3.2093 4.891510       4.659869  
1 1 1 -19 13  3  o 37.937  1.3052 14.343  0.9819  17.164  1.4908  12.182  1.3050  41.190  1.8097 34.685  1.8812 6.504967       2.610303  
1 1 1 -19 13  4  o 30.470  1.4446 9.3536  0.8803  9.3536  0.8803  ?       ?       30.470  1.4446 ?       ?      ?              ?         
1 1 1 -19 13  5  o 60.760  2.7718 38.653  3.3491  42.397  5.0787  35.773  4.4551  63.260  4.0142 58.260  3.8234 4.999477       5.543675  
1 1 1 -19 13  6  o 32.361  1.5714 10.537  0.8614  10.420  0.9827  10.924  1.7895  32.137  1.5289 32.584  2.7459 -0.4468193     3.142853  
1 1 1 -19 13  7  o 8.5844  3.2088 0.0000  0.0000  ?       ?       0.6023  0.7410  ?       ?      8.5844  3.2088 ?              ?         
1 1 1 -19 13  8  o 26.827  1.3343 7.2529  0.7159  7.2529  0.7159  ?       ?       26.827  1.3343 ?       ?      ?              ?         
1 1 1 -19 13  9  o 18.659  1.3163 3.4381  0.3912  3.3739  0.4351  3.7086  0.8932  18.307  1.1883 19.011  2.3492 -0.7040710     2.632627  
1 1 1 -19 13  10 o 44.291  1.4669 19.814  1.2925  22.526  1.9455  17.670  1.7293  46.978  2.0707 41.604  2.0783 5.373802       2.933779  
1 1 1 -19 13  11 o 26.258  1.1991 7.1317  0.6054  7.5347  0.7711  6.4844  0.9773  27.304  1.4122 25.211  1.9383 2.092148       2.398141  
1 1 1 -19 13  12 o 67.975  2.1672 48.420  2.9238  53.387  4.4837  44.745  3.8566  70.848  3.1643 65.102  2.9620 5.746117       4.334322  
1 1 1 -19 13  13 o 36.764  1.8893 13.043  1.3335  19.201  2.2880  9.8751  1.6410  42.821  2.6717 30.708  2.6719 12.11247       3.778501  
1 1 1 -19 13  14 o 29.277  1.2097 8.8008  0.6863  8.9478  0.8738  8.5642  1.1088  29.677  1.4722 28.876  1.9199 0.8012829      2.419420  
1 1 1 -19 13  15 o 24.709  1.1548 5.2153  0.4798  4.4856  0.5338  8.2878  1.0953  21.045  1.2682 28.372  1.9302 -7.326742      2.309527  
1 1 1 -19 13  16 o 36.294  1.3383 13.288  0.9584  16.723  1.4808  10.812  1.2572  40.269  1.8387 32.320  1.9450 7.948654       2.676505  
1 1 1 -19 13  17 o 19.217  1.5937 4.3954  0.5088  5.2405  0.6265  2.7579  0.8720  22.672  1.3816 15.762  2.8725 6.909725       3.187474  
1 1 1 -19 13  18 o 39.861  1.4136 16.167  1.1087  20.264  1.7630  13.487  1.4259  43.896  2.0082 35.827  1.9900 8.068653       2.827149  
1 1 1 -19 13  19 o 29.959  1.2374 9.3581  0.7351  11.146  1.0784  7.8065  1.0047  32.695  1.6491 27.223  1.8454 5.472187       2.474885  
1 1 1 -19 13  20 o 13.334  1.7668 2.1375  0.3595  2.2410  0.4025  1.7292  0.7992  14.746  1.3646 11.923  3.2594 2.823287       3.533588  
1 1 1 -19 13  21 o 5.0163  1.5503 0.0069  0.2946  0.2380  0.3194  -1.3062 0.7615  5.3649  2.0807 4.6677  2.2989 0.6972775      3.100686  
1 1 1 -19 13  22 o 6.8006  3.0945 0.0000  0.0000  ?       ?       0.0242  0.9262  ?       ?      6.8006  3.0945 ?              ?         
1 1 1 -19 13  24 o 11.182  1.8220 1.7538  0.3573  1.9069  0.4011  1.1660  0.7860  13.312  1.5066 9.0518  3.3179 4.260193       3.643996  
1 1 1 -19 13  25 o 5.0103  2.4678 -1.1529 0.8721  -1.1529 0.8721  ?       ?       5.0103  2.4678 ?       ?      ?              ?         
1 1 1 -19 13  26 o 18.773  1.4610 4.4522  0.4808  5.0412  0.5919  3.3092  0.8245  21.568  1.3721 15.979  2.5799 5.588885       2.922078  
1 1 1 -19 13  27 o 12.467  1.6179 1.7502  0.4034  1.7502  0.4034  ?       ?       12.467  1.6179 ?       ?      ?              ?         
1 1 1 -19 13  28 o 8.4941  1.4224 1.1874  0.4064  1.8451  0.4403  -2.6027 1.0569  12.584  1.7493 4.4045  2.2434 8.179167       2.844814  
1 1 1 -19 14  1  f 54.166  1.7040 30.045  1.8454  30.392  2.5901  29.688  2.6301  54.501  2.3762 53.831  2.4429 0.6698456      3.407916  
1 1 1 -19 14  2  o 15.284  1.3197 1.7226  0.2990  1.4693  0.3197  3.4901  0.8445  12.079  1.3233 18.488  2.2838 -6.409279      2.639486  
1 1 1 -19 14  3  o 17.320  1.2134 3.0177  0.4203  3.0177  0.4203  ?       ?       17.320  1.2134 ?       ?      ?              ?         
1 1 1 -19 14  4  o 51.831  2.3944 28.127  2.4801  28.084  3.4401  28.173  3.5789  51.836  3.3183 51.825  3.4529 0.1080704E-01  4.788857  
1 1 1 -19 14  5  o 17.863  1.6461 2.3066  0.3469  2.1231  0.3601  4.6729  1.2933  14.524  1.2397 21.202  3.0499 -6.678674      3.292198  
1 1 1 -19 14  6  o 26.664  1.9105 0.0000  0.0000  ?       ?       7.2256  1.0188  ?       ?      26.664  1.9105 ?              ?         
1 1 1 -19 14  7  o 59.190  1.8616 36.103  2.2013  37.909  3.2036  34.487  3.0300  60.581  2.6441 57.798  2.6212 2.783100       3.723110  
1 1 1 -19 14  8  o 13.486  1.3532 1.8346  0.3650  1.8346  0.3650  ?       ?       13.486  1.3532 ?       ?      ?              ?         
1 1 1 -19 14  9  o 61.257  1.9282 38.794  2.3585  41.063  3.4585  36.821  3.2245  62.909  2.7488 59.605  2.7049 3.304180       3.856467  
1 1 1 -19 14  10 o 21.375  1.2915 4.7199  0.4899  4.7989  0.5764  4.5144  0.9299  21.797  1.3222 20.952  2.2190 0.8446064      2.583060  
1 1 1 -19 14  11 o 37.306  1.3196 14.223  0.9821  15.616  1.4096  12.909  1.3690  39.108  1.8022 35.505  1.9280 3.603050       2.639146  
1 1 1 -19 14  12 f 40.738  1.9523 17.472  1.5864  18.685  2.2283  16.224  2.2590  42.263  2.6363 39.214  2.8803 3.048126       3.904659  
1 1 1 -19 14  13 o 29.806  1.2474 9.1777  0.7328  10.885  1.0332  7.4494  1.0395  32.689  1.5803 26.922  1.9306 5.767033       2.494863  
1 1 1 -19 14  14 o 30.413  1.2015 9.5618  0.7190  10.144  0.9548  8.7988  1.0928  31.565  1.5125 29.260  1.8674 2.304375       2.403097  
1 1 1 -19 14  15 f 32.116  1.2606 10.423  0.7831  9.8955  0.9791  11.361  1.3049  31.107  1.5737 33.124  1.9697 -2.017435      2.521197  
1 1 1 -19 14  16 o 26.240  2.0281 7.1917  1.0176  10.690  1.5878  4.7536  1.3255  31.713  2.5033 20.767  3.1915 10.94632       4.056169  
1 1 1 -19 14  17 o 23.304  1.2708 5.8836  0.5637  7.3858  0.7675  4.1232  0.8308  26.838  1.4298 19.770  2.1012 7.067881       2.541555  
1 1 1 -19 14  18 o 12.302  1.6826 1.7642  0.3158  1.8259  0.3515  1.5059  0.7190  13.337  1.3177 11.267  3.0964 2.070130       3.365148  
1 1 1 -19 14  20 o 15.748  1.7190 3.7513  0.4806  5.7604  0.6145  0.5889  0.7710  23.584  1.3029 7.9119  3.1816 15.67182       3.438066  
1 1 1 -19 14  21 o 4.5931  1.5838 -0.4304 0.3313  -0.3482 0.3587  -0.9084 0.8649  3.7695  1.7824 5.4168  2.6187 -1.647261      3.167692  
1 1 1 -19 14  22 o 28.258  1.6981 8.9235  0.8835  10.004  1.6184  8.4647  1.0545  28.729  2.8167 27.788  1.8974 0.9413605      3.396179  
1 1 1 -19 14  23 o 17.571  1.6754 4.1096  0.4796  5.2408  0.6082  2.2502  0.7797  22.207  1.3694 12.936  3.0582 9.270098       3.350783  
1 1 1 -19 14  24 o 12.692  3.6699 2.5277  0.9843  2.5277  0.9843  ?       ?       12.692  3.6699 ?       ?      ?              ?         
1 1 1 -19 14  25 o 17.295  1.4583 3.5926  0.4216  3.7271  0.4897  3.2073  0.8289  18.684  1.3105 15.907  2.6056 2.776673       2.916603  
1 1 1 -19 14  26 o 10.800  1.5707 1.2860  0.3393  1.2860  0.3393  ?       ?       10.800  1.5707 ?       ?      ?              ?         
1 1 1 -19 14  27 o 5.3167  2.0841 0.2978  0.3223  0.2978  0.3223  ?       ?       5.3167  2.0841 ?       ?      ?              ?         
1 1 1 -19 15  1  o 9.9849  1.6826 1.3637  0.2935  1.5639  0.3177  0.1985  0.7664  12.458  1.2752 7.5119  3.1143 4.945979       3.365299  
1 1 1 -19 15  2  o 18.544  1.2684 3.3000  0.3897  3.1599  0.4373  3.8406  0.8587  17.713  1.2344 19.375  2.2161 -1.662357      2.536718  
1 1 1 -19 15  3  o 6.7260  2.9465 -0.1231 0.7558  -0.1231 0.7558  ?       ?       6.7260  2.9465 ?       ?      ?              ?         
1 1 1 -19 15  4  o 32.841  1.9275 0.0000  0.0000  ?       ?       10.976  1.2661  ?       ?      32.841  1.9275 ?              ?         
1 1 1 -19 15  5  f 26.181  1.1375 6.6280  0.5504  6.1690  0.6527  7.7577  1.0240  24.735  1.3193 27.626  1.8532 -2.891836      2.274905  
1 1 1 -19 15  6  o 78.411  2.4745 65.112  3.8804  65.691  5.4963  64.536  5.4792  78.772  3.4887 78.050  3.5101 0.7223206      4.948901  
1 1 1 -19 15  7  o 11.991  1.3061 1.4501  0.3132  1.4501  0.3132  ?       ?       11.991  1.3061 ?       ?      ?              ?         
1 1 1 -19 15  8  o 70.307  2.2270 51.881  3.1213  55.401  4.6483  48.990  4.2122  72.397  3.2103 68.218  3.0873 4.179100       4.453918  
1 1 1 -19 15  9  o 32.528  1.2690 10.891  0.8171  11.731  1.1092  9.8938  1.2083  33.968  1.6327 31.089  1.9432 2.878973       2.538079  
1 1 1 -19 15  10 o 15.965  1.9822 3.1361  0.4082  3.2994  0.4414  2.1711  1.0730  18.076  1.2209 13.855  3.7718 4.220947       3.964491  
1 1 1 -19 15  11 f 3.0783  1.4934 -0.4857 0.2885  -0.4857 0.2885  ?       ?       3.0783  1.4934 ?       ?      ?              ?         
1 1 1 -19 15  12 f 13.650  1.3029 1.8876  0.3557  1.8876  0.3557  ?       ?       13.650  1.3029 ?       ?      ?              ?         
1 1 1 -19 15  13 o 28.004  1.2963 8.1628  0.7038  10.587  1.0068  5.8465  0.9841  32.228  1.5621 23.780  2.0693 8.448492       2.592690  
1 1 1 -19 15  14 o 30.633  1.2724 9.7973  0.7667  10.670  1.0282  8.7049  1.1506  32.287  1.5923 28.979  1.9852 3.307804       2.544892  
1 1 1 -19 15  15 o 24.483  1.9552 6.4944  0.9365  6.6786  1.2191  6.2292  1.4627  25.109  2.4275 23.856  3.0657 1.253384       3.910394  
1 1 1 -19 15  16 o 12.367  1.6759 1.1289  0.2995  0.9005  0.3202  2.7225  0.8459  9.1624  1.8120 15.572  2.8198 -6.409781      3.351821  
1 1 1 -19 15  17 o 17.083  1.4558 3.2046  0.3968  3.2838  0.4480  2.9161  0.8548  17.912  1.2504 16.254  2.6294 1.658342       2.911578  
1 1 1 -19 15  18 o 8.0878  1.8837 0.2397  0.2683  0.0556  0.2851  1.6611  0.7924  4.4788  1.8806 11.697  3.2644 -7.218056      3.767341  
1 1 1 -19 15  19 o 23.893  1.2159 6.2130  0.5567  6.8534  0.7196  5.2587  0.8785  25.691  1.4006 22.095  1.9879 3.596333       2.431752  
1 1 1 -19 15  20 o 21.021  1.8976 5.5285  0.6960  7.4208  0.9472  3.3070  1.0262  26.149  1.8111 15.892  3.3351 10.25696       3.795135  
1 1 1 -19 15  21 o 16.898  2.3277 0.0000  0.0000  ?       ?       3.2784  0.7867  ?       ?      16.898  2.3277 ?              ?         
1 1 1 -19 15  22 o 14.440  1.5345 2.0042  0.3782  1.6757  0.4233  3.3019  0.8413  12.369  1.7112 16.511  2.5477 -4.142162      3.069072  
1 1 1 -19 15  23 o 12.647  3.7315 2.5107  1.0077  2.5107  1.0077  ?       ?       12.647  3.7315 ?       ?      ?              ?         
1 1 1 -19 15  24 o 10.123  1.5258 1.6927  0.3752  2.2941  0.4295  -0.2445 0.7709  14.551  1.4760 5.6959  2.6709 8.854998       3.051626  
1 1 1 -19 15  25 o 16.877  2.4808 0.0000  0.0000  ?       ?       3.6810  0.8374  ?       ?      16.877  2.4808 ?              ?         
1 1 1 -19 15  26 o 23.700  1.3367 6.7536  0.6047  7.0045  0.7672  6.3421  0.9825  24.931  1.5387 22.469  2.1862 2.462198       2.673453  
1 1 1 -19 16  1  o 10.439  1.5716 1.6719  0.3528  2.1816  0.3904  -0.5970 0.8238  14.706  1.3275 6.1733  2.8491 8.532371       3.143154  
1 1 1 -19 16  2  o 19.848  2.2762 4.2247  0.8108  4.2727  0.9811  4.1211  1.4401  20.380  2.4069 19.316  3.8642 1.063726       4.552485  
1 1 1 -19 16  4  o 18.162  1.3267 2.9707  0.3720  2.7734  0.4059  4.0048  0.9293  16.590  1.2234 19.734  2.3546 -3.143799      2.653483  
1 1 1 -19 16  5  o 24.684  1.2786 6.4920  0.5926  7.2650  0.7507  5.2133  0.9654  26.812  1.3998 22.556  2.1401 4.256754       2.557223  
1 1 1 -19 16  6  o 47.898  1.5624 23.565  1.4921  23.190  2.0254  24.010  2.2066  47.529  2.1307 48.267  2.2858 -0.7385674     3.124832  
1 1 1 -19 16  7  o 20.275  1.2122 3.8367  0.4061  3.5906  0.4534  4.8352  0.9132  18.863  1.2019 21.687  2.1054 -2.824446      2.424334  
1 1 1 -19 16  8  o 17.410  2.0847 4.4311  0.5081  5.1712  0.5714  1.6329  1.1109  22.622  1.2628 12.197  3.9736 10.42510       4.169468  
1 1 1 -19 16  9  o 35.229  1.7579 12.768  1.1936  12.360  1.4909  13.498  1.9920  34.628  2.1528 35.831  2.7797 -1.203094      3.515858  
1 1 1 -19 16  10 o 4.6061  1.5707 -0.2917 0.2695  -0.2028 0.2849  -1.0476 0.8307  3.6807  1.6893 5.5314  2.6486 -1.850667      3.141474  
1 1 1 -19 16  12 o 31.863  1.2582 10.421  0.7895  10.469  1.0323  10.354  1.2253  32.022  1.6119 31.703  1.9324 0.3187599      2.516384  
1 1 1 -19 16  13 o 15.615  2.1872 2.6899  0.6690  3.3514  0.9802  2.1131  0.9154  17.668  2.7741 13.562  3.3824 4.105563       4.374456  
1 1 1 -19 16  14 o 25.960  1.4016 6.8757  0.7277  6.8757  0.7277  ?       ?       25.960  1.4016 ?       ?      ?              ?         
1 1 1 -19 16  15 o 35.475  1.3122 13.127  0.9172  13.123  1.2001  13.133  1.4223  35.597  1.6857 35.354  2.0115 0.2429695      2.624425  
1 1 1 -19 16  16 o 5.2793  1.7560 -0.2645 0.2569  -0.3077 0.2697  0.1567  0.8430  3.2505  1.5410 7.3081  3.1560 -4.057598      3.512097  
1 1 1 -19 16  17 o 11.263  1.7743 1.7727  0.3315  1.9871  0.3647  0.7531  0.7953  13.904  1.3114 8.6219  3.2975 5.282290       3.548681  
1 1 1 -19 16  18 o 7.5895  1.9580 0.4794  0.2879  0.4148  0.3095  0.8945  0.7846  6.2753  2.0973 8.9037  3.3071 -2.628450      3.916028  
1 1 1 -19 16  19 o 14.901  2.0116 3.1740  0.4849  3.6088  0.5585  1.8411  0.9778  18.462  1.5125 11.341  3.7280 7.120894       4.023101  
1 1 1 -19 16  20 o 13.125  1.3589 1.8128  0.3567  1.8128  0.3567  ?       ?       13.125  1.3589 ?       ?      ?              ?         
1 1 1 -19 16  21 o 8.9982  3.2428 0.0000  0.0000  ?       ?       1.1067  0.7480  ?       ?      8.9982  3.2428 ?              ?         
1 1 1 -19 16  22 o 8.2624  2.5482 0.7958  0.8194  1.2021  1.0754  0.2335  1.2650  8.9763  3.7030 7.5485  3.5016 1.427879       5.096415  
1 1 1 -19 16  23 o 13.666  1.6310 2.0480  0.3453  1.9097  0.3834  2.6414  0.7942  13.305  1.4407 14.027  2.9267 -0.7220821     3.262091  
1 1 1 -19 16  24 o 11.173  1.9776 2.0887  0.3851  2.1775  0.4049  1.2481  1.2457  14.096  1.4364 8.2507  3.6851 5.845365       3.955112  
1 1 1 -19 16  25 o 3.8593  1.8239 -0.2786 0.3752  -0.2786 0.3752  ?       ?       3.8593  1.8239 ?       ?      ?              ?         
1 1 1 -19 16  26 o 13.703  2.1547 2.9164  0.4747  2.9319  0.5238  2.8455  1.1230  16.006  1.6364 11.401  3.9867 4.604970       4.309462  
1 1 1 -19 17  1  o 12.359  4.1611 0.0000  0.0000  ?       ?       1.6539  1.2182  ?       ?      12.359  4.1611 ?              ?         
1 1 1 -19 17  2  o 35.355  1.2908 12.835  0.9071  13.859  1.2525  11.705  1.3155  36.896  1.6973 33.813  1.9453 3.082756       2.581666  
1 1 1 -19 17  3  o 13.756  1.8381 2.6073  0.3660  2.9394  0.4054  1.1414  0.8517  17.069  1.1876 10.443  3.4792 6.625245       3.676259  
1 1 1 -19 17  4  o 12.905  1.2765 1.6828  0.3295  1.6828  0.3295  ?       ?       12.905  1.2765 ?       ?      ?              ?         
1 1 1 -19 17  5  o 25.422  1.3488 6.5396  0.6858  6.5396  0.6858  ?       ?       25.422  1.3488 ?       ?      ?              ?         
1 1 1 -19 17  6  o 27.675  1.2110 7.8732  0.6405  8.0424  0.8016  7.5741  1.0655  28.172  1.4226 27.179  1.9601 0.9928436      2.421931  
1 1 1 -19 17  7  o 25.850  1.3489 6.7634  0.6974  6.7634  0.6974  ?       ?       25.850  1.3489 ?       ?      ?              ?         
1 1 1 -19 17  8  o 17.838  2.0820 4.3766  0.6724  6.7528  0.8705  0.8633  1.0585  25.725  1.6920 9.9515  3.8047 15.77342       4.163957  
1 1 1 -19 17  9  o 29.673  1.3172 9.1500  0.7666  11.176  1.0852  7.1321  1.0830  33.079  1.6403 26.267  2.0615 6.812323       2.634469  
1 1 1 -19 17  10 o 9.7805  1.5980 1.4059  0.3242  1.7544  0.3555  -0.3150 0.7902  13.150  1.3518 6.4106  2.8960 6.739778       3.196008  
1 1 1 -19 17  11 o 31.060  1.2987 9.6453  0.7877  13.158  1.2223  7.1502  1.0302  35.819  1.7062 26.301  1.9584 9.518349       2.597397  
1 1 1 -19 17  12 o 23.181  2.1932 5.8589  0.9766  5.8145  1.2247  5.9363  1.6184  23.343  2.6232 23.018  3.5155 0.3253498      4.386367  
1 1 1 -19 17  13 o 28.421  1.2230 7.8892  0.6547  7.0854  0.7861  9.7090  1.1828  26.300  1.4944 30.541  1.9363 -4.240906      2.445951  
1 1 1 -19 17  14 o 51.372  1.7311 28.216  1.7702  30.880  2.6663  26.117  2.3672  53.452  2.4942 49.292  2.4012 4.159370       3.462159  
1 1 1 -19 17  15 o 28.989  1.3550 8.5753  0.7571  12.447  1.1821  5.8828  0.9858  34.509  1.7128 23.470  2.1001 11.03921       2.710013  
1 1 1 -19 17  16 o 13.110  1.7766 2.5251  0.3735  2.9846  0.4239  0.9299  0.7898  17.064  1.2421 9.1552  3.3290 7.909019       3.553157  
1 1 1 -19 17  17 o 22.789  1.2526 5.7555  0.5342  6.4513  0.6778  4.6140  0.8682  24.960  1.3577 20.619  2.1054 4.341787       2.505163  
1 1 1 -19 17  18 o 8.4355  2.1900 0.3193  0.3256  0.1328  0.3426  2.0533  1.0448  5.0216  2.0821 11.849  3.8535 -6.827923      4.380040  
1 1 1 -19 17  19 o 9.9990  1.8235 1.1200  0.3511  1.1200  0.3511  ?       ?       9.9990  1.8235 ?       ?      ?              ?         
1 1 1 -19 17  20 o 5.4016  2.1248 0.2500  0.3359  0.2500  0.3359  ?       ?       5.4016  2.1248 ?       ?      ?              ?         
1 1 1 -19 17  21 f 11.080  2.6593 2.0778  0.7948  2.7132  1.0157  1.0746  1.2763  13.379  3.6820 8.7810  3.8380 4.597605       5.318631  
1 1 1 -19 17  22 o 10.052  1.5030 1.6607  0.3574  2.2359  0.4095  -0.1808 0.7327  14.415  1.4204 5.6898  2.6492 8.724665       3.005917  
1 1 1 -19 17  23 o 16.960  1.4756 3.1458  0.5005  3.1458  0.5005  ?       ?       16.960  1.4756 ?       ?      ?              ?         
1 1 1 -19 17  24 o 9.8498  1.9990 1.1626  0.3801  1.1626  0.3801  ?       ?       9.8498  1.9990 ?       ?      ?              ?         
1 1 1 -19 17  25 o 12.668  2.2394 2.0737  0.4368  1.8580  0.4710  3.3990  1.1674  12.519  1.8811 12.818  4.0646 -0.2984209     4.478767  
1 1 1 -19 18  1  o 42.920  1.4311 18.930  1.2274  19.882  1.7405  17.988  1.7311  44.020  1.9769 41.820  2.0696 2.199627       2.862112  
1 1 1 -19 18  2  o 10.926  1.8574 1.3465  0.2916  1.3851  0.3106  1.0595  0.8470  11.700  1.3271 10.151  3.4696 1.549737       3.714711  
1 1 1 -19 18  3  o 10.685  1.3787 1.9581  0.3452  2.6636  0.3796  -1.4189 0.8304  16.246  1.1682 5.1236  2.4978 11.12291       2.757471  
1 1 1 -19 18  4  o 15.758  1.7840 3.6806  0.4800  5.3270  0.5934  0.5639  0.8165  22.950  1.2929 8.5654  3.3255 14.38475       3.568013  
1 1 1 -19 18  5  o 14.896  2.2022 2.1750  0.6767  4.3171  1.0980  0.8633  0.8592  20.257  2.7103 9.5351  3.4716 10.72160       4.404307  
1 1 1 -19 18  6  o 46.326  1.8795 23.074  1.6728  24.615  2.1414  20.662  2.6793  48.725  2.1974 43.926  3.0498 4.799103       3.758978  
1 1 1 -19 18  7  o 22.588  1.7900 5.9069  0.7094  6.9214  0.8754  3.9653  1.2110  26.015  1.6824 19.161  3.1600 6.854136       3.579999  
1 1 1 -19 18  8  o 23.017  2.0581 6.8759  0.7215  8.5259  0.8747  3.3627  1.2763  28.939  1.5113 17.096  3.8288 11.84297       4.116249  
1 1 1 -19 18  10 o 34.364  1.6269 12.110  1.1181  12.110  1.1181  ?       ?       34.364  1.6269 ?       ?      ?              ?         
1 1 1 -19 18  11 o 20.007  2.4211 3.8812  0.8843  2.7439  1.0448  6.7536  1.6604  15.403  3.4741 24.611  3.3732 -9.208155      4.842289  
1 1 1 -19 18  12 o 28.429  1.4430 8.2821  0.8205  8.2821  0.8205  ?       ?       28.429  1.4430 ?       ?      ?              ?         
1 1 1 -19 18  16 f 34.463  1.3256 12.793  0.9078  13.842  1.2570  11.649  1.3126  36.107  1.7406 32.820  1.9997 3.286514       2.651130  
1 1 1 -19 18  17 o 15.536  2.0383 3.7080  0.5487  4.6342  0.6525  1.4708  1.0141  20.877  1.5628 10.195  3.7651 10.68246       4.076549  
1 1 1 -19 18  19 o 17.041  1.3113 3.0564  0.4469  3.0564  0.4469  ?       ?       17.041  1.3113 ?       ?      ?              ?         
1 1 1 -19 18  20 o 13.035  2.8024 2.0547  0.8337  0.7448  0.9786  5.5200  1.5918  8.0118  3.4285 18.059  4.4339 -10.04688      5.604838  
1 1 1 -19 18  21 o 13.115  3.8770 2.8512  1.0867  2.8512  1.0867  ?       ?       13.115  3.8770 ?       ?      ?              ?         
1 1 1 -19 18  22 o 7.3116  1.3873 0.7657  0.3027  1.1313  0.3290  -1.2463 0.7718  10.097  1.6292 4.5261  2.2460 5.571172       2.774648  
1 1 1 -19 18  23 o 7.8969  3.4513 0.0000  0.0000  ?       ?       0.8633  1.0319  ?       ?      7.8969  3.4513 ?              ?         
1 1 1 -19 18  24 o 5.1445  2.1982 0.1891  0.4012  0.1891  0.4012  ?       ?       5.1445  2.1982 ?       ?      ?              ?         
1 1 1 -19 19  1  o 25.683  1.3702 6.6948  0.7038  6.6948  0.7038  ?       ?       25.683  1.3702 ?       ?      ?              ?         
1 1 1 -19 19  2  o 13.480  1.4479 0.9961  0.2710  0.6892  0.2859  3.7239  0.8523  8.0426  1.8196 18.917  2.2527 -10.87469      2.895812  
1 1 1 -19 19  3  o 9.6839  1.8186 1.0744  0.2879  1.1321  0.3083  0.6823  0.8032  10.550  1.4613 8.8176  3.3308 1.732656       3.637270  
1 1 1 -19 19  4  o 30.120  1.2776 9.4148  0.7553  11.432  1.0674  7.3925  1.0688  33.473  1.5945 26.766  1.9966 6.706535       2.555110  
1 1 1 -19 19  5  o 31.109  2.6647 0.0000  0.0000  ?       ?       10.222  1.6579  ?       ?      31.109  2.6647 ?              ?         
1 1 1 -19 19  6  o 28.682  1.4997 8.3771  0.8603  8.3771  0.8603  ?       ?       28.682  1.4997 ?       ?      ?              ?         
1 1 1 -19 19  7  o 16.275  1.8505 3.6568  0.4685  4.6248  0.5606  1.4154  0.8530  21.340  1.3134 11.209  3.4602 10.13147       3.701066  
1 1 1 -19 19  8  o 13.358  4.5608 0.0000  0.0000  ?       ?       2.1485  1.4635  ?       ?      13.358  4.5608 ?              ?         
1 1 1 -19 19  9  o 7.2989  2.2722 -0.2920 0.6800  0.4514  0.9625  -1.0329 0.9609  8.5468  3.5107 6.0511  2.8857 2.495721       4.544447  
1 1 1 -19 19  10 o 36.665  1.7835 13.875  1.1033  13.410  1.2535  15.474  2.3243  36.003  1.7408 37.327  3.1135 -1.324558      3.567075  
1 1 1 -19 19  11 o 14.038  1.7260 3.2764  0.4490  4.3712  0.5203  0.0778  0.8893  20.696  1.2569 7.3809  3.2150 13.31500       3.451977  
1 1 1 -19 19  12 o 19.394  1.3667 3.8668  0.5301  3.8668  0.5301  ?       ?       19.394  1.3667 ?       ?      ?              ?         
1 1 1 -19 19  13 o 37.386  1.4069 14.479  1.0372  18.213  1.6159  11.863  1.3527  41.421  1.9506 33.351  2.0279 8.070068       2.813794  
1 1 1 -19 19  14 o 13.319  1.6310 1.5279  0.3309  1.3028  0.3597  2.7693  0.8448  11.173  1.6096 15.466  2.8371 -4.293059      3.261938  
1 1 1 -19 19  15 o 6.6849  1.7570 0.4749  0.3081  0.6220  0.3300  -0.5258 0.8605  7.4020  2.1199 5.9678  2.8026 1.434208       3.514044  
1 1 1 -19 19  17 o 18.553  2.3740 0.0000  0.0000  ?       ?       3.9754  0.8809  ?       ?      18.553  2.3740 ?              ?         
1 1 1 -19 19  18 o 4.2664  2.1346 0.0000  0.0000  ?       ?       -1.8046 0.7859  ?       ?      4.2664  2.1346 ?              ?         
1 1 1 -19 19  19 o 10.846  2.3483 1.4581  0.8977  3.6580  1.1279  -2.3445 1.4829  15.770  3.6460 5.9211  2.9605 9.849224       4.696640  
1 1 1 -19 19  21 o 12.995  1.7939 1.4602  0.3463  1.1150  0.3727  3.6418  0.9368  9.6841  1.9923 16.305  2.9837 -6.620851      3.587771  
1 1 1 -19 19  22 o 22.333  1.4632 6.1614  0.6002  7.4105  0.7823  4.3743  0.9357  26.036  1.5024 18.630  2.5114 7.406477       2.926455  
1 1 1 -19 19  23 o 6.3274  2.0310 0.2517  0.3633  0.1589  0.3844  1.0295  1.1126  4.9893  2.1423 7.6655  3.4511 -2.676191      4.061950  
1 1 1 -19 20  1  o 5.0210  1.6564 -0.1363 0.2486  -0.1144 0.2625  -0.3261 0.7740  3.7464  1.6820 6.2956  2.8539 -2.549182      3.312729  
1 1 1 -19 20  2  o 23.457  1.9376 0.0000  0.0000  ?       ?       5.6842  0.9090  ?       ?      23.457  1.9376 ?              ?         
1 1 1 -19 20  3  o 28.684  1.6642 8.0407  0.9122  12.489  1.5095  5.4821  1.1448  34.599  2.1814 22.769  2.5140 11.83048       3.328470  
1 1 1 -19 20  4  o 17.033  1.7326 3.7021  0.4406  4.2644  0.5118  2.0926  0.8659  20.500  1.2482 13.567  3.2326 6.933381       3.465232  
1 1 1 -19 20  5  o 17.521  2.0349 3.3644  0.6746  3.3022  1.0827  3.4039  0.8625  17.087  3.2854 17.955  2.4019 -0.8674374     4.069792  
1 1 1 -19 20  6  o 25.784  1.2300 6.9890  0.6004  7.3407  0.7504  6.3631  1.0012  26.837  1.3980 24.732  2.0241 2.105211       2.459947  
1 1 1 -19 20  7  o 17.856  1.4650 3.3562  0.4261  3.3766  0.4814  3.2825  0.9153  18.210  1.3218 17.502  2.6149 0.7074966      2.929951  
1 1 1 -19 20  8  o 17.563  2.5823 4.1930  0.9674  6.2526  1.2570  1.2005  1.5151  24.063  2.6118 11.063  4.4554 13.00005       5.164533  
1 1 1 -19 20  9  o 22.824  1.4301 5.9362  0.5806  6.7792  0.7143  4.2949  0.9967  25.717  1.3888 19.931  2.5005 5.785896       2.860259  
1 1 1 -19 20  11 o 20.910  1.2919 4.2575  0.4528  3.9857  0.5092  5.2844  0.9897  19.702  1.2923 22.118  2.2374 -2.415556      2.583772  
1 1 1 -19 20  12 o 30.742  1.3309 9.8103  0.8037  12.744  1.2200  7.5605  1.0683  34.843  1.7507 26.641  2.0050 8.202263       2.661704  
1 1 1 -19 20  13 o 19.734  1.3721 4.2889  0.4678  4.4333  0.5472  3.8964  0.9020  20.719  1.3204 18.748  2.4056 1.971411       2.744148  
1 1 1 -19 20  14 o 16.864  1.4170 2.9867  0.4779  2.9867  0.4779  ?       ?       16.864  1.4170 ?       ?      ?              ?         
1 1 1 -19 20  15 o 7.7658  1.9963 0.4683  0.2896  0.3473  0.3096  1.3150  0.8188  5.7976  2.0865 9.7341  3.4041 -3.936512      3.992690  
1 1 1 -19 20  17 o 6.6774  3.0279 0.0000  0.0000  ?       ?       0.1007  0.8718  ?       ?      6.6774  3.0279 ?              ?         
1 1 1 -19 20  18 o 19.099  1.3164 3.8632  0.5029  3.8632  0.5029  ?       ?       19.099  1.3164 ?       ?      ?              ?         
1 1 1 -19 20  19 o 10.896  1.5475 1.2947  0.3372  1.2947  0.3372  ?       ?       10.896  1.5475 ?       ?      ?              ?         
1 1 1 -19 20  20 o 8.6849  2.0731 0.7189  0.3072  0.5614  0.3276  1.8640  0.8832  6.7742  2.1537 10.596  3.5430 -3.821371      4.146241  
1 1 1 -19 20  21 o 16.265  2.9179 0.0000  0.0000  ?       ?       3.5909  0.9148  ?       ?      16.265  2.9179 ?              ?         
1 1 1 -19 20  22 o 4.2646  1.5237 -0.6211 0.3551  -0.5174 0.3760  -1.4788 1.0811  3.4366  1.6763 5.0927  2.5450 -1.656100      3.047465  
1 1 1 -19 21  1  o 16.803  1.5020 1.8373  0.3385  1.5337  0.3550  4.8802  1.1239  12.254  1.4484 21.352  2.6317 -9.097951      3.003959  
1 1 1 -19 21  2  o 14.743  1.3351 1.3997  0.2875  1.0819  0.3054  3.8736  0.8522  10.285  1.4849 19.201  2.2192 -8.915702      2.670182  
1 1 1 -19 21  3  o 17.220  1.5581 3.5701  0.4286  4.1086  0.5111  2.2929  0.7870  20.099  1.2715 14.341  2.8451 5.757084       3.116274  
1 1 1 -19 21  4  o 6.7065  2.9776 0.0000  0.0000  ?       ?       -0.1327 0.8016  ?       ?      6.7065  2.9776 ?              ?         
1 1 1 -19 21  5  o 27.164  1.6864 6.7789  0.8245  10.682  1.6741  5.5289  0.9474  31.387  2.6668 22.941  2.0648 8.445738       3.372753  
1 1 1 -19 21  6  o 10.357  2.8375 0.4865  0.8244  -0.2937 0.9738  2.4607  1.5490  7.0312  3.1924 13.684  4.6919 -6.652413      5.674976  
1 1 1 -19 21  7  o 5.2339  2.0118 0.2086  0.2973  0.2086  0.2973  ?       ?       5.2339  2.0118 ?       ?      ?              ?         
1 1 1 -19 21  8  o 16.401  2.3464 3.4143  0.4431  3.4748  0.4655  2.8302  1.4466  18.420  1.2635 14.381  4.5195 4.039310       4.692773  
1 1 1 -19 21  9  o 19.522  1.3603 4.0210  0.4494  4.0080  0.5148  4.0626  0.9215  19.753  1.3030 19.292  2.3882 0.4606285      2.720536  
1 1 1 -19 21  10 o 29.965  1.2985 9.5584  0.7481  9.8310  0.9469  9.1058  1.2201  30.770  1.5387 29.160  2.0921 1.610043       2.597065  
1 1 1 -19 21  11 o 9.7432  1.7013 1.3839  0.3209  1.6033  0.3463  0.0464  0.8551  12.451  1.3905 7.0352  3.1055 5.416091       3.402555  
1 1 1 -19 21  13 o 20.471  1.7001 4.9737  0.5962  5.1900  0.7006  4.4059  1.1351  22.066  1.5876 18.876  3.0069 3.189783       3.400218  
1 1 1 -19 21  14 o 13.380  1.6459 3.0339  0.4449  4.1976  0.5271  0.1505  0.8297  19.989  1.3184 6.7707  3.0162 13.21852       3.291738  
1 1 1 -19 21  16 o 16.676  2.8555 4.6718  0.9776  5.1416  1.2215  3.8347  1.6305  19.732  3.0952 13.619  4.7996 6.112647       5.711093  
1 1 1 -19 21  17 o 3.3774  1.6164 -0.3476 0.3084  -0.3476 0.3084  ?       ?       3.3774  1.6164 ?       ?      ?              ?         
1 1 1 -19 21  18 o 16.579  1.8666 4.0650  0.5045  5.2741  0.6289  1.8821  0.8451  22.131  1.4209 11.027  3.4522 11.10399       3.733142  
1 1 1 -19 21  20 o 12.506  1.6890 2.8978  0.5233  3.9137  0.5985  -0.4026 1.0787  18.812  1.5906 6.1987  2.9801 12.61376       3.378056  
1 1 1 -19 21  21 o 8.6813  1.5898 1.2855  0.4120  1.7362  0.4476  -1.2118 1.0537  12.150  1.8420 5.2125  2.5917 6.937675       3.179605  
1 1 1 -19 22  2  o 12.034  1.4069 0.0000  0.0000  ?       ?       1.4868  0.3386  ?       ?      12.034  1.4069 ?              ?         
1 1 1 -19 22  3  o 22.117  2.5680 0.0000  0.0000  ?       ?       5.3393  1.1360  ?       ?      22.117  2.5680 ?              ?         
1 1 1 -19 22  4  o 10.747  2.3019 1.0698  0.8366  2.7511  0.9932  -3.0375 1.5523  15.169  3.3625 6.3243  3.1447 8.845121       4.603854  
1 1 1 -19 22  5  o 24.546  3.5366 0.0000  0.0000  ?       ?       7.1764  1.7362  ?       ?      24.546  3.5366 ?              ?         
1 1 1 -19 22  6  o 11.308  1.6922 1.9649  0.3493  2.3635  0.3888  0.2990  0.7948  15.177  1.2809 7.4397  3.1327 7.736807       3.384416  
1 1 1 -19 22  7  o 6.3440  2.8904 0.0000  0.0000  ?       ?       -0.2781 0.8136  ?       ?      6.3440  2.8904 ?              ?         
1 1 1 -19 22  8  f 10.812  1.6479 2.1152  0.4134  2.5307  0.4263  -4.4373 1.6926  15.673  1.3598 5.9505  3.0021 9.722929       3.295720  
1 1 1 -19 22  9  o 39.688  1.9132 16.791  1.5186  16.791  1.5186  ?       ?       39.688  1.9132 ?       ?      ?              ?         
1 1 1 -19 22  10 o 9.8661  1.3510 1.5743  0.3680  2.3555  0.4109  -1.5866 0.8266  15.032  1.3668 4.6998  2.3307 10.33256       2.701900  
1 1 1 -19 22  11 o 15.360  1.7515 2.4026  0.3946  2.2243  0.4300  3.3522  0.9923  14.510  1.4818 16.209  3.1742 -1.699884      3.503040  
1 1 1 -19 22  12 o 9.0359  3.2684 0.0000  0.0000  ?       ?       1.0936  0.7605  ?       ?      9.0359  3.2684 ?              ?         
1 1 1 -19 22  13 o 18.419  2.4168 0.0000  0.0000  ?       ?       3.9217  0.8903  ?       ?      18.419  2.4168 ?              ?         
1 1 1 -19 22  14 o 24.909  1.4441 6.6125  0.7194  6.6125  0.7194  ?       ?       24.909  1.4441 ?       ?      ?              ?         
1 1 1 -19 22  15 o 15.400  3.2052 3.7819  0.9743  2.9714  1.1489  5.8581  1.8387  13.556  3.9796 17.244  5.0256 -3.688036      6.410414  
1 1 1 -19 22  18 o 4.6335  1.6209 -0.4195 0.3011  -0.4835 0.3216  0.0344  0.8565  3.1667  1.5457 6.1002  2.8495 -2.933433      3.241748  
1 1 1 -19 22  19 o 15.526  1.9760 2.6510  0.4306  2.3808  0.4639  4.3341  1.1577  14.615  1.5870 16.437  3.6194 -1.821715      3.952048  
1 1 1 -19 22  20 o 16.489  3.5627 0.0000  0.0000  ?       ?       4.5220  1.1416  ?       ?      16.489  3.5627 ?              ?         
1 1 1 -19 23  2  o 20.732  1.5689 3.7838  0.4850  6.1170  1.2997  3.4062  0.5228  23.311  2.7879 18.154  1.4399 5.156454       3.137747  
1 1 1 -19 23  3  o 13.883  1.4380 0.0000  0.0000  ?       ?       1.9920  0.3993  ?       ?      13.883  1.4380 ?              ?         
1 1 1 -19 23  4  o 7.9279  1.7947 0.0000  0.0000  ?       ?       0.6851  0.2780  ?       ?      7.9279  1.7947 ?              ?         
1 1 1 -19 23  5  o 16.280  1.4431 2.7415  0.4699  2.7415  0.4699  ?       ?       16.280  1.4431 ?       ?      ?              ?         
1 1 1 -19 23  6  o 11.219  1.8184 1.3252  0.3093  1.2776  0.3357  1.5931  0.7963  11.081  1.5146 11.357  3.3064 -0.2760944     3.636766  
1 1 1 -19 23  7  o 31.263  2.1316 0.0000  0.0000  ?       ?       10.681  1.3328  ?       ?      31.263  2.1316 ?              ?         
1 1 1 -19 23  8  o 8.4565  1.4086 1.1142  0.3209  1.5167  0.3430  -1.7161 0.9095  12.020  1.4267 4.8927  2.4293 7.127480       2.817296  
1 1 1 -19 23  9  o 21.614  2.1642 5.1559  0.8020  11.150  1.3619  1.9734  0.9923  31.532  2.1595 11.697  3.7513 19.83453       4.328483  
1 1 1 -19 23  10 o 22.541  1.3444 5.8393  0.5729  6.7107  0.7453  4.5808  0.8957  25.104  1.4844 19.977  2.2419 5.127129       2.688798  
1 1 1 -19 23  11 o 5.9598  2.7431 0.0000  0.0000  ?       ?       -0.2158 0.7571  ?       ?      5.9598  2.7431 ?              ?         
1 1 1 -19 23  12 o 22.534  1.2962 5.3005  0.5354  4.8856  0.6319  6.3570  1.0084  21.416  1.4753 23.653  2.1316 -2.237402      2.592310  
1 1 1 -19 23  13 o 21.494  3.3894 6.3994  1.4571  6.3994  1.4571  ?       ?       21.494  3.3894 ?       ?      ?              ?         
1 1 1 -19 23  14 o 16.005  1.8494 3.7712  0.4781  4.7487  0.5838  1.7799  0.8332  21.099  1.3835 10.910  3.4304 10.18890       3.698819  
1 1 1 -19 23  15 o 7.9293  1.9520 0.4568  0.2909  0.2590  0.3135  1.6812  0.7800  5.2775  2.0582 10.581  3.3175 -5.303700      3.904074  
1 1 1 -19 23  16 o 13.682  3.1601 0.0000  0.0000  ?       ?       2.6643  0.8480  ?       ?      13.682  3.1601 ?              ?         
1 1 1 -19 23  17 f 18.497  1.5242 3.7854  0.5639  3.7854  0.5639  ?       ?       18.497  1.5242 ?       ?      ?              ?         
1 1 1 -19 23  18 o 13.939  1.7612 3.5765  0.5963  5.2481  0.7321  0.2812  1.0278  21.322  1.7167 6.5555  3.0758 14.76676       3.522465  
1 1 1 -19 23  19 o 5.0316  1.7662 -0.6846 0.3712  -0.9004 0.4008  0.6168  0.9843  3.0990  1.5488 6.9643  3.1746 -3.865268      3.532307  
1 1 1 -19 24  3  o 22.784  1.3893 5.4021  0.6331  5.4021  0.6331  ?       ?       22.784  1.3893 ?       ?      ?              ?         
1 1 1 -19 24  4  o 12.017  1.0198 1.4918  0.2432  1.3419  0.3202  1.6959  0.3736  11.325  1.4139 12.708  1.4700 -1.383663      2.039633  
1 1 1 -19 24  5  o 16.523  1.4092 2.8657  0.4657  2.8657  0.4657  ?       ?       16.523  1.4092 ?       ?      ?              ?         
1 1 1 -19 24  7  o 17.465  1.9921 4.1966  0.5575  4.8536  0.6656  2.6519  1.0206  21.311  1.5617 13.619  3.6655 7.691307       3.984296  
1 1 1 -19 24  8  f 18.967  2.2585 0.0000  0.0000  ?       ?       4.1304  0.8567  ?       ?      18.967  2.2585 ?              ?         
1 1 1 -19 24  9  o 16.625  1.7333 3.7020  0.4487  4.3468  0.5351  2.1741  0.8236  20.385  1.3124 12.864  3.2085 7.520889       3.466528  
1 1 1 -19 24  10 o 10.220  1.3913 1.7376  0.3696  2.5219  0.4200  -0.9579 0.7786  15.454  1.3589 4.9851  2.4282 10.46882       2.782556  
1 1 1 -19 24  11 o 8.5774  2.7323 0.7391  0.9505  0.1775  1.1932  1.7144  1.5724  7.3950  3.4190 9.7598  4.2630 -2.364802      5.464664  
1 1 1 -19 24  12 o 4.7653  1.6210 -0.3489 0.2829  -0.4202 0.3049  0.0911  0.7574  3.2147  1.5543 6.3159  2.8452 -3.101187      3.242061  
1 1 1 -19 24  13 o 7.2285  1.7037 0.6998  0.2845  0.8028  0.3025  -0.0873 0.8363  8.3067  1.8666 6.1504  2.8507 2.156298       3.407432  
1 1 1 -19 24  14 o 3.0075  1.4871 -0.6587 0.3305  -0.6587 0.3305  ?       ?       3.0075  1.4871 ?       ?      ?              ?         
1 1 1 -19 24  15 o 12.703  1.7206 2.9370  0.4521  3.7079  0.5185  0.4940  0.9231  18.434  1.4064 6.9707  3.1406 11.46362       3.441104  
1 1 1 -19 24  16 o 19.571  1.7378 3.2975  0.4706  2.7907  0.4979  7.5475  1.4417  15.918  1.5639 23.224  3.1040 -7.305899      3.475678  
1 1 1 -19 24  17 o 10.660  1.8831 2.0449  0.4427  2.2727  0.4815  0.8001  1.1255  14.024  1.7167 7.2958  3.3523 6.727704       3.766279  
1 1 1 -19 25  1  o 4.7042  1.9553 0.0000  0.0000  ?       ?       0.1071  0.3033  ?       ?      4.7042  1.9553 ?              ?         
1 1 1 -19 25  4  o 4.2223  1.8707 -0.0418 0.3142  -0.0418 0.3142  ?       ?       4.2223  1.8707 ?       ?      ?              ?         
1 1 1 -19 25  5  o 14.481  1.8961 3.2775  0.5208  4.4309  0.6351  0.9092  0.9101  20.364  1.5593 8.5966  3.4568 11.76790       3.792194  
1 1 1 -19 25  7  o 10.705  1.5385 1.2240  0.3294  1.2240  0.3294  ?       ?       10.705  1.5385 ?       ?      ?              ?         
1 1 1 -19 25  9  o 8.8293  3.6122 1.1190  1.0149  1.1190  1.0149  ?       ?       8.8293  3.6122 ?       ?      ?              ?         
1 1 1 -19 25  10 o 8.7660  1.8227 1.0363  0.3091  1.0964  0.3347  0.6879  0.8061  9.8476  1.7634 7.6844  3.1904 2.163152       3.645305  
1 1 1 -19 25  11 o 4.2224  1.8606 -0.0061 0.3051  -0.0061 0.3051  ?       ?       4.2224  1.8606 ?       ?      ?              ?         
1 1 1 -19 25  12 o 13.028  1.7224 1.8085  0.3291  1.6622  0.3580  2.6064  0.8360  12.408  1.4425 13.648  3.1282 -1.239450      3.444717  
1 1 1 -19 25  13 o 11.993  1.8559 2.0273  0.3749  2.1376  0.4234  1.6264  0.8074  13.953  1.5171 10.033  3.3875 3.919946       3.711735  
1 1 1 -19 25  14 o 8.3189  1.7371 1.0923  0.3637  1.3183  0.3950  -0.1651 0.9318  10.543  1.9464 6.0946  2.8778 4.448606       3.474206  
1 1 1 -19 25  15 f 10.667  2.0958 1.5841  0.3843  1.4998  0.4145  2.0993  1.0246  11.298  1.8345 10.037  3.7689 1.261250       4.191689  
1 1 1 -19 25  16 o 11.941  1.6614 2.6892  0.4951  3.5926  0.5700  -0.0846 0.9988  17.797  1.6013 6.0854  2.9116 11.71195       3.322864  
1 1 1 -19 26  3  o 20.247  1.5174 4.7575  0.5628  4.9827  0.6880  4.3018  0.9786  21.527  1.5980 18.966  2.5800 2.561825       3.034813  
1 1 1 -19 26  4  o 6.2535  2.1354 0.0000  0.0000  ?       ?       0.4380  0.3208  ?       ?      6.2535  2.1354 ?              ?         
1 1 1 -19 26  5  f 19.056  1.5616 3.9242  0.5952  3.9242  0.5952  ?       ?       19.056  1.5616 ?       ?      ?              ?         
1 1 1 -19 26  6  o 9.3654  1.2870 0.9798  0.2355  0.7684  0.3194  1.2315  0.3486  8.1020  1.9843 10.629  1.6397 -2.526682      2.574085  
1 1 1 -19 26  7  o 8.5811  1.5591 1.1696  0.3516  -1.4062 1.0545  1.4917  0.3729  5.4408  2.6821 11.721  1.5907 -6.280704      3.118284  
1 1 1 -19 26  8  o 5.4559  1.3481 0.1241  0.2349  0.6786  0.3371  -0.3998 0.3276  7.5037  2.1406 3.4080  1.6394 4.095619       2.696273  
1 1 1 -19 26  9  o 18.791  1.3609 0.0000  0.0000  ?       ?       3.7772  0.5115  ?       ?      18.791  1.3609 ?              ?         
1 1 1 -19 26  10 o 10.216  1.9060 0.0000  0.0000  ?       ?       1.2131  0.3750  ?       ?      10.216  1.9060 ?              ?         
1 1 1 -19 26  11 o 5.4259  2.5600 0.0000  0.0000  ?       ?       -0.2920 0.7347  ?       ?      5.4259  2.5600 ?              ?         
1 1 1 -19 26  12 o 6.3675  1.5569 0.4748  0.3370  0.8649  0.3647  -1.8064 0.8818  8.3005  2.1717 4.4346  2.2314 3.865903       3.113767  
1 1 1 -19 26  13 o 5.2573  1.6421 0.1203  0.3372  0.3357  0.3633  -1.2215 0.9068  5.6211  2.2103 4.8934  2.4291 0.7276983      3.284187  
1 1 1 -19 26  14 o 12.385  2.0569 2.3336  0.4167  2.3566  0.4554  2.2154  1.0319  14.448  1.5761 10.321  3.7999 4.126218       4.113812  
1 1 1 -19 27  1  o 6.6722  2.1544 0.5208  0.3269  0.5208  0.3269  ?       ?       6.6722  2.1544 ?       ?      ?              ?         
1 1 1 -19 27  2  o 15.310  1.2995 0.0000  0.0000  ?       ?       2.4772  0.3979  ?       ?      15.310  1.2995 ?              ?         
1 1 1 -19 27  3  o 17.873  1.4436 3.4218  0.5160  3.4218  0.5160  ?       ?       17.873  1.4436 ?       ?      ?              ?         
1 1 1 -19 27  4  o 5.5459  1.4369 0.2652  0.2297  -0.0116 0.3253  0.5403  0.3243  4.3397  1.9156 6.7522  2.1423 -2.412484      2.873840  
1 1 1 -19 27  5  o 4.5022  1.9846 0.0000  0.0000  ?       ?       0.0039  0.3476  ?       ?      4.5022  1.9846 ?              ?         
1 1 1 -19 27  6  o 6.3833  2.1543 0.4782  0.3265  0.4782  0.3265  ?       ?       6.3833  2.1543 ?       ?      ?              ?         
1 1 1 -19 27  7  o 5.4674  1.5168 0.2756  0.2447  0.1820  0.3504  0.3649  0.3420  5.0999  2.1096 5.8348  2.1801 -0.7349162     3.033671  
1 1 1 -19 27  8  o 13.315  1.0759 1.9369  0.2863  1.9716  0.4005  1.9005  0.4095  13.462  1.4875 13.167  1.5549 0.2942591      2.151781  
1 1 1 -19 27  10 o 12.684  1.6023 1.7854  0.4065  1.7854  0.4065  ?       ?       12.684  1.6023 ?       ?      ?              ?         
1 1 1 -19 27  11 o 12.939  1.8800 2.7453  0.4551  3.2699  0.5358  1.3861  0.8625  17.081  1.5684 8.7965  3.4173 8.284623       3.760040  
1 1 1 -19 27  12 o 12.228  1.5860 2.5984  0.4860  3.9379  0.5956  -0.0704 0.8407  18.645  1.5971 5.8104  2.7406 12.83492       3.171984  
1 1 1 -19 27  13 o 14.856  1.7988 2.1123  0.3814  1.7370  0.4082  4.6931  1.0706  12.289  1.6610 17.423  3.1912 -5.134478      3.597601  
1 1 1 -19 28  2  o 11.546  1.9199 2.0854  0.3519  1.1819  1.0335  2.2039  0.3743  8.7029  3.6128 14.389  1.3005 -5.686483      3.839743  
1 1 1 -19 28  3  o 14.316  1.0443 2.1995  0.2975  1.9836  0.3984  2.4720  0.4474  13.532  1.4720 15.099  1.4817 -1.566834      2.088567  
1 1 1 -19 28  4  o 14.109  1.3972 2.1425  0.3942  2.1425  0.3942  ?       ?       14.109  1.3972 ?       ?      ?              ?         
1 1 1 -19 28  5  o 17.856  1.5550 3.5087  0.5553  3.5087  0.5553  ?       ?       17.856  1.5550 ?       ?      ?              ?         
1 1 1 -19 28  6  o 8.8221  2.1292 0.0000  0.0000  ?       ?       0.9733  0.3719  ?       ?      8.8221  2.1292 ?              ?         
1 1 1 -19 28  8  o 14.632  1.9028 2.7408  0.4376  2.6971  0.4934  2.9020  0.9472  15.606  1.5809 13.657  3.4616 1.949074       3.805529  
1 1 1 -19 28  9  o 11.729  1.8654 2.0621  0.3868  2.1783  0.4411  1.6749  0.8051  13.849  1.5924 9.6084  3.3740 4.240598       3.730896  
1 1 1 -19 28  10 o 14.891  1.8656 3.6625  0.5651  5.4563  0.7385  1.1279  0.8778  21.790  1.6944 7.9912  3.3242 13.79925       3.731145  
1 1 1 -19 29  1  o 2.7152  1.3686 -0.9423 0.3407  -0.9423 0.3407  ?       ?       2.7152  1.3686 ?       ?      ?              ?         
1 1 1 -19 29  2  o 14.144  1.4554 2.1989  0.4117  2.1989  0.4117  ?       ?       14.144  1.4554 ?       ?      ?              ?         
1 1 1 -19 29  3  o 12.678  1.4538 1.7534  0.3686  1.7534  0.3686  ?       ?       12.678  1.4538 ?       ?      ?              ?         
1 1 1 -19 29  4  o 9.7028  1.8290 1.0940  0.3419  1.0940  0.3419  ?       ?       9.7028  1.8290 ?       ?      ?              ?         
1 1 1 -19 29  6  o 15.719  1.9013 3.7489  0.5177  4.6777  0.6552  2.2049  0.8447  20.254  1.6175 11.183  3.4415 9.070107       3.802627  
1 1 1 -19 29  7  o 14.604  1.4899 2.3784  0.4352  2.3784  0.4352  ?       ?       14.604  1.4899 ?       ?      ?              ?         
1 1 1 -19 29  8  o 13.266  1.9546 2.3180  0.3931  2.2170  0.4322  2.8020  0.9464  14.022  1.5411 12.509  3.5925 1.513183       3.909105  
1 1 1 -19 30  1  o 7.3603  1.1799 0.5171  0.2339  1.3737  0.3520  -0.1604 0.3131  10.994  1.6008 3.7262  1.7337 7.268312       2.359705  
1 1 1 -19 30  2  o 10.102  1.2051 1.1766  0.2371  1.0272  0.3226  1.3521  0.3497  9.2839  1.8017 10.920  1.6009 -1.636606      2.410177  
1 1 1 -19 30  3  o 14.488  1.7149 2.7300  0.4064  2.7471  0.4709  2.6801  0.8048  15.681  1.5015 13.295  3.0837 2.385962       3.429859  
1 1 1 -19 30  4  o 6.2959  2.1865 0.5042  0.3373  0.5042  0.3373  ?       ?       6.2959  2.1865 ?       ?      ?              ?         
1 1 1 -18 -20 5  o 7.8379  1.2060 0.8133  0.2046  1.2087  0.2685  0.2657  0.3160  10.539  1.2739 5.1366  2.0481 5.402454       2.411977  
1 1 1 -18 -20 6  o 11.485  1.5570 0.0000  0.0000  ?       ?       1.4877  0.3576  ?       ?      11.485  1.5570 ?              ?         
1 1 1 -18 -20 7  f 3.7831  1.1594 0.0189  0.1675  0.1291  0.2004  -0.2371 0.3053  4.0615  1.6267 3.5046  1.6526 0.5568655      2.318899  
1 1 1 -18 -20 8  f 8.0152  1.2788 0.6974  0.2050  0.6974  0.2050  ?       ?       8.0152  1.2788 ?       ?      ?              ?         
1 1 1 -18 -20 9  o 3.0656  1.4125 -0.1087 0.2014  -0.1087 0.2014  ?       ?       3.0656  1.4125 ?       ?      ?              ?         
1 1 1 -18 -20 10 o 6.0852  1.2989 0.4444  0.1661  0.4312  0.2056  0.4693  0.2820  6.0272  1.6554 6.1432  2.0020 -0.1159945     2.597758  
1 1 1 -18 -20 12 o 4.3124  2.1196 0.0000  0.0000  ?       ?       -0.7646 0.6291  ?       ?      4.3124  2.1196 ?              ?         
1 1 1 -18 -20 13 o 8.3963  1.6566 0.5796  0.4518  -1.0198 0.6339  2.2308  0.6441  4.0778  2.0252 12.715  2.6223 -8.636980      3.313240  
1 1 1 -18 -20 14 o 6.8268  1.9629 0.4668  0.4899  -0.3727 0.7156  1.2070  0.6720  5.0850  2.4405 8.5685  3.0750 -3.483459      3.925748  
1 1 1 -18 -20 15 o 8.8608  1.5994 0.6089  0.4748  -1.3804 0.6775  2.5301  0.6658  3.9575  1.9808 13.764  2.5117 -9.806426      3.198783  
1 1 1 -18 -20 16 o 4.6968  1.6110 -0.5705 0.4736  -0.5634 0.6918  -0.5768 0.6496  4.7775  2.3161 4.6162  2.2399 0.1613278      3.222070  
1 1 1 -18 -20 17 o 11.074  2.3049 1.9678  0.5370  2.5285  0.8600  1.6095  0.6875  12.216  3.3982 9.9320  3.1147 2.283850       4.609707  
1 1 1 -18 -19 2  o 4.8892  1.3676 0.2009  0.2224  0.3877  0.2667  -0.2253 0.4029  5.6866  1.9470 4.0918  1.9209 1.594817       2.735129  
1 1 1 -18 -19 3  o 4.5061  1.3725 0.0941  0.2068  0.0642  0.2459  0.1662  0.3822  4.0144  1.7183 4.9978  2.1408 -0.9833603     2.745062  
1 1 1 -18 -19 4  o 4.9588  1.3160 0.2291  0.2086  0.4390  0.2506  -0.2440 0.3763  6.0041  1.8799 3.9135  1.8423 2.090595       2.632096  
1 1 1 -18 -19 5  o 6.9227  2.3629 0.0000  0.0000  ?       ?       0.6083  0.3928  ?       ?      6.9227  2.3629 ?              ?         
1 1 1 -18 -19 6  o 6.8449  1.1254 0.5929  0.1845  0.9366  0.2353  0.0446  0.2973  9.3768  1.2550 4.3129  1.8685 5.063884       2.250803  
1 1 1 -18 -19 7  o 7.4732  1.1478 0.5374  0.1672  0.3144  0.2009  1.0397  0.3015  5.2602  1.6878 9.6863  1.5561 -4.426072      2.295652  
1 1 1 -18 -19 8  o 2.9768  1.0123 -0.3212 0.1592  -0.4267 0.1938  -0.1025 0.2790  2.2616  1.1227 3.6919  1.6849 -1.430223      2.024674  
1 1 1 -18 -19 9  o 6.6768  1.6140 0.5186  0.2135  0.5186  0.2135  ?       ?       6.6768  1.6140 ?       ?      ?              ?         
1 1 1 -18 -19 11 o 5.0093  1.8704 0.0000  0.0000  ?       ?       0.2616  0.2516  ?       ?      5.0093  1.8704 ?              ?         
1 1 1 -18 -19 12 o 10.971  1.2718 0.0000  0.0000  ?       ?       1.2961  0.2791  ?       ?      10.971  1.2718 ?              ?         
1 1 1 -18 -19 13 o 9.8638  1.1516 1.0350  0.2272  1.0350  0.2272  ?       ?       9.8638  1.1516 ?       ?      ?              ?         
1 1 1 -18 -19 14 o 9.7061  1.0652 0.9928  0.2068  0.9928  0.2068  ?       ?       9.7061  1.0652 ?       ?      ?              ?         
1 1 1 -18 -19 15 o 4.4346  1.6178 0.1961  0.1867  0.1961  0.1867  ?       ?       4.4346  1.6178 ?       ?      ?              ?         
1 1 1 -18 -19 16 o 8.5498  2.1990 0.9920  0.4821  1.5402  0.7869  0.6625  0.6101  9.8784  3.3442 7.2212  2.8564 2.657224       4.397990  
1 1 1 -18 -19 17 o 4.4153  1.5426 -0.9754 0.4846  -1.1618 0.7707  -0.8536 0.6232  4.5473  2.2539 4.2833  2.1067 0.2639556      3.085184  
1 1 1 -18 -19 18 f 4.9841  1.7037 -0.4649 0.5048  -0.3931 0.7930  -0.5139 0.6545  5.2701  2.5389 4.6980  2.2724 0.5720649      3.407349  
1 1 1 -18 -19 19 o 5.9851  1.9343 0.1454  0.5351  -0.3247 0.8286  0.4818  0.7009  5.4588  2.6214 6.5113  2.8451 -1.052531      3.868633  
1 1 1 -18 -19 20 o 10.071  2.2229 1.6078  0.4851  1.9064  0.7891  1.4264  0.6150  10.521  3.3423 9.6208  2.9317 0.9005737      4.445852  
1 1 1 -18 -18 1  o 3.3409  1.1211 -0.2503 0.1999  -0.1617 0.2523  -0.3996 0.3275  3.3350  1.5534 3.3469  1.6169 -0.1181483E-01 2.242198  
1 1 1 -18 -18 3  o 6.2710  1.2032 0.5097  0.1785  0.7139  0.2204  0.1209  0.3042  7.9719  1.4349 4.5700  1.9318 3.401903       2.406437  
1 1 1 -18 -18 5  o 7.9227  1.1582 0.7445  0.1769  0.8994  0.2307  0.5237  0.2754  9.2009  1.2539 6.6444  1.9476 2.556439       2.316357  
1 1 1 -18 -18 6  o 12.161  1.1156 1.5498  0.2713  1.5498  0.2713  ?       ?       12.161  1.1156 ?       ?      ?              ?         
1 1 1 -18 -18 7  o 6.3155  1.1314 0.4871  0.1558  0.6359  0.1941  0.2176  0.2612  7.7454  1.2529 4.8857  1.8844 2.859765       2.262887  
1 1 1 -18 -18 8  o 5.4415  1.0105 0.2665  0.1637  0.6825  0.2141  -0.3183 0.2539  7.8722  1.4109 3.0108  1.4471 4.861481       2.021024  
1 1 1 -18 -18 9  o 13.347  1.1155 1.8653  0.2978  1.8653  0.2978  ?       ?       13.347  1.1155 ?       ?      ?              ?         
1 1 1 -18 -18 10 o 2.9999  0.9973 -0.1969 0.1542  -0.1054 0.1941  -0.3535 0.2539  3.0628  1.4009 2.9370  1.4197 0.1257424      1.994543  
1 1 1 -18 -18 11 o 3.8851  1.1944 0.0184  0.1621  0.0165  0.1955  0.0227  0.2903  3.5464  1.5255 4.2238  1.8383 -0.6774709     2.388821  
1 1 1 -18 -18 12 o 4.1497  1.5250 0.1614  0.1661  0.1614  0.1661  ?       ?       4.1497  1.5250 ?       ?      ?              ?         
1 1 1 -18 -18 13 o 6.9746  1.3066 0.5316  0.1755  0.5316  0.1755  ?       ?       6.9746  1.3066 ?       ?      ?              ?         
1 1 1 -18 -18 14 o 5.5198  1.0888 0.0763  0.1463  -0.1688 0.1687  0.8205  0.2939  2.6106  1.2303 8.4291  1.7967 -5.818455      2.177519  
1 1 1 -18 -18 16 f 4.8051  1.6615 0.2441  0.1946  0.2441  0.1946  ?       ?       4.8051  1.6615 ?       ?      ?              ?         
1 1 1 -18 -18 17 o 9.4182  1.0902 1.0650  0.1847  1.3910  0.2452  0.6369  0.2810  11.525  1.0636 7.3113  1.9033 4.213859       2.180331  
1 1 1 -18 -18 18 o 19.534  1.1634 0.0000  0.0000  ?       ?       4.0609  0.4545  ?       ?      19.534  1.1634 ?              ?         
1 1 1 -18 -18 19 o 8.5494  1.7155 0.7682  0.4689  -0.8939 0.7103  2.0525  0.6244  4.5948  2.2564 12.504  2.5845 -7.909209      3.430931  
1 1 1 -18 -18 20 o 8.1046  1.7542 0.6433  0.4912  -1.3982 0.8076  1.8419  0.6188  4.5047  2.2438 11.705  2.6971 -7.199823      3.508403  
1 1 1 -18 -18 21 o 4.0794  1.4530 -1.5257 0.5251  -1.6628 0.8221  -1.4312 0.6824  4.2412  2.1353 3.9177  1.9712 0.3235133      2.906082  
1 1 1 -18 -18 22 o 4.8516  2.3423 0.0000  0.0000  ?       ?       -0.4813 0.6838  ?       ?      4.8516  2.3423 ?              ?         
1 1 1 -18 -17 1  o 2.9459  1.4509 0.0000  0.0000  ?       ?       -0.5793 0.3069  ?       ?      2.9459  1.4509 ?              ?         
1 1 1 -18 -17 2  o 8.7758  1.2786 0.8186  0.2244  0.8186  0.2244  ?       ?       8.7758  1.2786 ?       ?      ?              ?         
1 1 1 -18 -17 3  o 10.202  1.4471 1.0344  0.2238  0.9339  0.2441  1.5652  0.5610  9.3680  1.3027 11.037  2.5845 -1.668735      2.894265  
1 1 1 -18 -17 4  o 6.6389  1.7808 0.3069  0.3917  -0.4186 0.5623  0.9907  0.5460  4.6746  2.2204 8.6032  2.7848 -3.928531      3.561633  
1 1 1 -18 -17 5  o 7.3799  1.7886 0.5406  0.3796  -0.1019 0.5306  1.2142  0.5433  5.1317  2.3370 9.6280  2.7083 -4.496343      3.577216  
1 1 1 -18 -17 6  o 8.5561  1.4498 0.7122  0.3945  -0.9343 0.6125  1.8790  0.5156  4.2617  2.0936 12.851  2.0062 -8.588989      2.899664  
1 1 1 -18 -17 8  o 8.5950  1.6812 0.0000  0.0000  ?       ?       0.8293  0.2787  ?       ?      8.5950  1.6812 ?              ?         
1 1 1 -18 -17 9  o 5.8371  0.9628 0.1768  0.1436  -0.1371 0.1741  0.8459  0.2541  2.7758  1.2919 8.8984  1.4280 -6.122622      1.925672  
1 1 1 -18 -17 11 o 10.218  1.3452 0.0000  0.0000  ?       ?       1.1075  0.2749  ?       ?      10.218  1.3452 ?              ?         
1 1 1 -18 -17 12 o 5.9112  1.8502 0.0000  0.0000  ?       ?       0.3951  0.2428  ?       ?      5.9112  1.8502 ?              ?         
1 1 1 -18 -17 13 o 2.5623  0.8807 -0.2752 0.1339  -0.1751 0.1559  -0.5561 0.2612  2.4664  1.1704 2.6581  1.3162 -0.1917343     1.761318  
1 1 1 -18 -17 14 o 11.855  0.8538 1.3399  0.1876  1.1416  0.2208  1.8540  0.3556  10.491  1.0524 13.220  1.3448 -2.728878      1.707648  
1 1 1 -18 -17 15 o 6.6273  1.1163 0.5219  0.1496  0.6324  0.1875  0.3285  0.2480  7.7600  1.2081 5.4946  1.8775 2.265329       2.232579  
1 1 1 -18 -17 16 o 11.696  0.7771 1.4318  0.1805  1.4744  0.2441  1.3802  0.2683  11.921  1.0237 11.471  1.1695 0.4503012      1.554264  
1 1 1 -18 -17 17 o 12.719  0.9919 1.6769  0.2523  1.6769  0.2523  ?       ?       12.719  0.9919 ?       ?      ?              ?         
1 1 1 -18 -17 18 f 10.397  0.7924 1.0761  0.1606  0.8600  0.2025  1.4425  0.2637  9.0616  1.1174 11.732  1.1240 -2.670860      1.584892  
1 1 1 -18 -17 19 o 10.139  0.8125 1.0760  0.1631  1.0493  0.2147  1.1123  0.2506  10.024  1.0711 10.255  1.2221 -0.2308989     1.625010  
1 1 1 -18 -17 21 o 10.893  1.1485 1.2612  0.2502  1.2612  0.2502  ?       ?       10.893  1.1485 ?       ?      ?              ?         
1 1 1 -18 -17 22 o 8.5747  2.1747 1.1308  0.5389  0.3639  0.9189  1.5329  0.6654  6.8878  3.1167 10.262  3.0336 -3.373820      4.349339  
1 1 1 -18 -17 23 o 5.5211  1.8256 -0.0266 0.4923  -0.1468 0.8173  0.0418  0.6167  5.6226  2.6736 5.4197  2.4866 0.2028522      3.651152  
1 1 1 -18 -17 24 o 6.1274  1.9008 0.2185  0.5067  -0.7691 0.8447  0.7737  0.6333  5.0274  2.4662 7.2273  2.8930 -2.199919      3.801552  
1 1 1 -18 -16 1  o 7.2195  1.2384 0.6221  0.1757  0.7010  0.2218  0.4894  0.2878  7.9768  1.4436 6.4622  2.0127 1.514589       2.476890  
1 1 1 -18 -16 2  o 9.7103  1.0517 1.1008  0.1833  1.3961  0.2420  0.7031  0.2808  11.603  1.0427 7.8177  1.8268 3.785110       2.103462  
1 1 1 -18 -16 3  o 9.4401  0.9449 0.8874  0.1677  0.6438  0.2094  1.3227  0.2799  7.6684  1.4187 11.212  1.2484 -3.543406      1.889770  
1 1 1 -18 -16 4  o 6.7823  0.9510 0.3157  0.1583  -0.1193 0.1945  1.1706  0.2726  3.0333  1.3936 10.531  1.2943 -7.498012      1.901984  
1 1 1 -18 -16 5  o 14.530  0.7939 2.1498  0.2275  2.7253  0.3478  1.7193  0.3008  16.220  1.0720 12.840  1.1712 3.379753       1.587776  
1 1 1 -18 -16 6  o 9.9616  1.4034 0.0000  0.0000  ?       ?       1.0490  0.2796  ?       ?      9.9616  1.4034 ?              ?         
1 1 1 -18 -16 7  o 3.7712  1.1048 0.0066  0.1303  -0.0719 0.1562  0.1863  0.2362  2.8420  1.2855 4.7005  1.7972 -1.858527      2.209610  
1 1 1 -18 -16 8  o 11.364  0.9473 1.3226  0.2153  1.3226  0.2153  ?       ?       11.364  0.9473 ?       ?      ?              ?         
1 1 1 -18 -16 9  o 11.711  1.2164 0.0000  0.0000  ?       ?       1.4258  0.2849  ?       ?      11.711  1.2164 ?              ?         
1 1 1 -18 -16 10 o 10.586  1.9731 1.2762  0.4333  2.1356  0.7142  0.7759  0.5450  13.141  2.8006 8.0302  2.7801 5.111005       3.946222  
1 1 1 -18 -16 11 o 5.8719  1.7772 -0.0077 0.3842  0.5194  0.6009  -0.3722 0.4996  7.1790  2.8363 4.5647  2.1422 2.614326       3.554404  
1 1 1 -18 -16 12 o 4.7070  1.7289 0.0000  0.0000  ?       ?       0.2048  0.2135  ?       ?      4.7070  1.7289 ?              ?         
1 1 1 -18 -16 13 o 12.186  1.2592 1.4371  0.2036  1.3682  0.2176  1.9201  0.5764  11.559  0.9415 12.814  2.3358 -1.255656      2.518387  
1 1 1 -18 -16 14 o 2.2020  1.0760 -0.2843 0.1572  -0.2843 0.1572  ?       ?       2.2020  1.0760 ?       ?      ?              ?         
1 1 1 -18 -16 16 o 14.182  1.1574 0.0000  0.0000  ?       ?       2.0993  0.3283  ?       ?      14.182  1.1574 ?              ?         
1 1 1 -18 -16 17 o 11.585  0.7981 1.3973  0.1821  1.3877  0.2374  1.4111  0.2836  11.578  1.0254 11.592  1.2232 -0.1398468E-01 1.596177  
1 1 1 -18 -16 18 o 13.759  1.0318 1.9611  0.2839  1.9611  0.2839  ?       ?       13.759  1.0318 ?       ?      ?              ?         
1 1 1 -18 -16 19 o 6.9035  1.0942 0.5231  0.1469  0.4304  0.1941  0.6475  0.2248  6.1800  1.5671 7.6271  1.5276 -1.447015      2.188449  
1 1 1 -18 -16 20 o 6.8769  1.6980 0.0000  0.0000  ?       ?       0.5426  0.2324  ?       ?      6.8769  1.6980 ?              ?         
1 1 1 -18 -16 21 o 5.3760  1.6190 0.3250  0.1883  0.3250  0.1883  ?       ?       5.3760  1.6190 ?       ?      ?              ?         
1 1 1 -18 -16 22 o 2.3970  1.1898 0.0000  0.0000  ?       ?       -0.4778 0.2174  ?       ?      2.3970  1.1898 ?              ?         
1 1 1 -18 -16 23 o 7.9343  1.5686 0.0000  0.0000  ?       ?       0.7173  0.2401  ?       ?      7.9343  1.5686 ?              ?         
1 1 1 -18 -16 24 o 10.444  2.4445 1.7999  0.5818  2.2961  0.9431  1.4950  0.7393  11.317  3.6599 9.5710  3.2415 1.746021       4.888947  
1 1 1 -18 -16 25 o 6.4283  2.0766 -0.4735 0.5978  1.5894  1.0230  -1.5434 0.7368  8.8058  3.6186 4.0507  2.0382 4.755126       4.153148  
1 1 1 -18 -15 1  o 12.727  0.9762 1.6698  0.2485  1.6698  0.2485  ?       ?       12.727  0.9762 ?       ?      ?              ?         
1 1 1 -18 -15 2  o 4.4922  1.6157 0.1922  0.1856  0.1922  0.1856  ?       ?       4.4922  1.6157 ?       ?      ?              ?         
1 1 1 -18 -15 3  o 3.9536  1.1563 0.0713  0.1475  0.1211  0.1817  -0.0248 0.2524  4.0335  1.5681 3.8736  1.6999 0.1598938      2.312680  
1 1 1 -18 -15 4  o 11.965  1.1421 0.0000  0.0000  ?       ?       1.4850  0.2733  ?       ?      11.965  1.1421 ?              ?         
1 1 1 -18 -15 5  o 8.6501  1.0062 0.8441  0.1586  1.3381  0.2289  0.3882  0.2199  11.400  1.0041 5.9002  1.7439 5.499774       2.012346  
1 1 1 -18 -15 6  o 3.3332  1.0133 -0.0863 0.1207  -0.1959 0.1465  0.1455  0.2131  2.3103  1.1076 4.3561  1.6972 -2.045803      2.026666  
1 1 1 -18 -15 7  o 6.9755  0.9381 0.5994  0.1385  1.0211  0.1860  0.0739  0.2076  9.9912  0.9306 3.9598  1.6291 6.031333       1.876119  
1 1 1 -18 -15 8  o 3.9849  1.6295 0.0000  0.0000  ?       ?       0.0802  0.2064  ?       ?      3.9849  1.6295 ?              ?         
1 1 1 -18 -15 11 o 9.8104  0.7874 1.0096  0.1517  1.1565  0.2075  0.8411  0.2223  10.625  0.9767 8.9961  1.2354 1.628479       1.574854  
1 1 1 -18 -15 12 o 5.1200  1.0985 0.2314  0.1253  0.1102  0.1547  0.4619  0.2134  3.7888  1.4528 6.4512  1.6479 -2.662324      2.196912  
1 1 1 -18 -15 13 f 12.438  2.9999 1.9742  0.7387  1.9742  0.7387  ?       ?       12.438  2.9999 ?       ?      ?              ?         
1 1 1 -18 -15 14 o 10.015  1.6676 0.7568  0.4332  2.6559  0.7325  -0.2649 0.5372  15.090  2.4270 4.9393  2.2876 10.15088       3.335218  
1 1 1 -18 -15 15 o 14.477  1.0293 0.0000  0.0000  ?       ?       2.1615  0.2980  ?       ?      14.477  1.0293 ?              ?         
1 1 1 -18 -15 16 f 11.801  0.9659 1.4290  0.2280  1.4290  0.2280  ?       ?       11.801  0.9659 ?       ?      ?              ?         
1 1 1 -18 -15 17 o 19.491  0.8119 3.9045  0.3132  4.1301  0.4839  3.7418  0.4109  19.933  1.2138 19.049  1.0785 0.8839874      1.623739  
1 1 1 -18 -15 18 o 10.048  1.0326 1.0416  0.2075  1.0416  0.2075  ?       ?       10.048  1.0326 ?       ?      ?              ?         
1 1 1 -18 -15 19 o 13.414  0.8347 1.7572  0.2160  1.4119  0.2663  2.4212  0.3693  11.633  1.1447 15.194  1.2152 -3.560811      1.669390  
1 1 1 -18 -15 20 f 3.0886  1.0133 -0.1443 0.1434  -0.1568 0.1789  -0.1218 0.2399  2.7597  1.2927 3.4175  1.5609 -0.6578336     2.026682  
1 1 1 -18 -15 21 o 8.9856  0.9230 0.8834  0.1567  0.9691  0.2061  0.7658  0.2414  9.6509  1.0677 8.3203  1.5058 1.330663       1.845935  
1 1 1 -18 -15 22 o 6.0375  1.4901 0.4094  0.1791  0.4094  0.1791  ?       ?       6.0375  1.4901 ?       ?      ?              ?         
1 1 1 -18 -15 23 o 5.7760  0.9169 0.2252  0.1597  0.8396  0.2294  -0.3524 0.2224  8.8785  1.2919 2.6736  1.3015 6.204862       1.833802  
1 1 1 -18 -15 24 o 10.825  0.8063 1.2426  0.1742  1.3580  0.2509  1.1353  0.2420  11.327  1.1073 10.322  1.1724 1.004518       1.612653  
1 1 1 -18 -15 25 o 4.8961  2.4414 -1.5958 0.9689  -1.5958 0.9689  ?       ?       4.8961  2.4414 ?       ?      ?              ?         
1 1 1 -18 -15 27 o 10.522  1.9687 1.7927  0.6430  -0.4909 0.9956  3.4272  0.8423  5.6064  2.7335 15.437  2.8340 -9.830481      3.937463  
1 1 1 -18 -14 1  o 10.688  0.8375 1.2258  0.1728  1.4780  0.2350  0.9288  0.2550  11.990  0.9799 9.3869  1.3584 2.602823       1.674917  
1 1 1 -18 -14 2  o 13.097  0.7977 1.7807  0.2070  2.0815  0.2960  1.4926  0.2896  14.217  1.0409 11.978  1.2090 2.238559       1.595404  
1 1 1 -18 -14 3  o 2.8713  0.9277 -0.2023 0.1361  0.0224  0.1711  -0.5897 0.2247  3.4186  1.4472 2.3240  1.1612 1.094640       1.855474  
1 1 1 -18 -14 4  o 7.9626  1.0443 0.7061  0.1505  0.7581  0.1841  0.6016  0.2612  8.5875  1.0719 7.3377  1.7925 1.249872       2.088534  
1 1 1 -18 -14 5  o 11.252  1.2960 0.0000  0.0000  ?       ?       1.3118  0.2917  ?       ?      11.252  1.2960 ?              ?         
1 1 1 -18 -14 6  o 7.5318  1.4589 0.0000  0.0000  ?       ?       0.6083  0.2119  ?       ?      7.5318  1.4589 ?              ?         
1 1 1 -18 -14 7  o 14.090  0.6771 2.0246  0.1897  2.0890  0.2574  1.9481  0.2806  14.350  0.8968 13.830  1.0146 0.5199375      1.354126  
1 1 1 -18 -14 8  o 3.3032  0.9670 0.0039  0.1153  0.1189  0.1423  -0.2162 0.1969  3.7981  1.4088 2.8083  1.3251 0.9897466      1.934045  
1 1 1 -18 -14 9  o 11.443  1.0169 0.0000  0.0000  ?       ?       1.3326  0.2327  ?       ?      11.443  1.0169 ?              ?         
1 1 1 -18 -14 10 o 10.892  1.0769 0.0000  0.0000  ?       ?       1.2099  0.2346  ?       ?      10.892  1.0769 ?              ?         
1 1 1 -18 -14 11 o 10.319  0.8975 1.0797  0.1852  1.0797  0.1852  ?       ?       10.319  0.8975 ?       ?      ?              ?         
1 1 1 -18 -14 13 o 10.403  1.1489 0.0000  0.0000  ?       ?       1.1093  0.2391  ?       ?      10.403  1.1489 ?              ?         
1 1 1 -18 -14 14 o 14.838  0.9903 0.0000  0.0000  ?       ?       2.2468  0.2939  ?       ?      14.838  0.9903 ?              ?         
1 1 1 -18 -14 15 o 6.5543  1.5606 0.0000  0.0000  ?       ?       0.4712  0.2019  ?       ?      6.5543  1.5606 ?              ?         
1 1 1 -18 -14 16 o 8.2229  1.7278 0.4384  0.4682  -1.2691 0.7121  1.7386  0.6214  4.4654  2.2019 11.980  2.6632 -7.515094      3.455558  
1 1 1 -18 -14 17 o 5.2790  1.1578 0.2810  0.1435  0.1350  0.1963  0.4488  0.2104  4.2041  1.6309 6.3540  1.6439 -2.149940      2.315621  
1 1 1 -18 -14 19 o 5.0749  1.1746 0.2734  0.1374  0.2993  0.1781  0.2353  0.2159  5.2501  1.5733 4.8997  1.7444 0.3503284      2.349115  
1 1 1 -18 -14 20 o 5.0586  1.1433 0.2534  0.1437  0.4260  0.2020  0.0763  0.2046  6.1809  1.6157 3.9362  1.6180 2.244764       2.286609  
1 1 1 -18 -14 21 o 11.711  0.8521 1.4387  0.1982  1.6588  0.2844  1.2312  0.2762  12.615  1.1272 10.806  1.2782 1.809446       1.704198  
1 1 1 -18 -14 22 o 4.4621  1.6477 0.1862  0.1942  0.1862  0.1942  ?       ?       4.4621  1.6477 ?       ?      ?              ?         
1 1 1 -18 -14 23 o 6.3136  1.1453 0.4500  0.1455  0.4003  0.1985  0.5076  0.2139  5.9394  1.6244 6.6878  1.6150 -0.7484369     2.290636  
1 1 1 -18 -14 24 o 6.3247  1.5830 0.0000  0.0000  ?       ?       0.4542  0.2000  ?       ?      6.3247  1.5830 ?              ?         
1 1 1 -18 -14 25 o 10.043  0.8809 1.0388  0.1723  1.4422  0.2713  0.7662  0.2230  11.659  1.1635 8.4274  1.3230 3.231441       1.761815  
1 1 1 -18 -14 26 o 4.4120  1.6842 0.1758  0.2071  0.1758  0.2071  ?       ?       4.4120  1.6842 ?       ?      ?              ?         
1 1 1 -18 -14 27 f 3.7657  1.9109 0.0000  0.0000  ?       ?       -1.9694 0.7348  ?       ?      3.7657  1.9109 ?              ?         
1 1 1 -18 -13 1  o 17.549  0.7489 3.1622  0.2627  3.2490  0.3695  3.0735  0.3736  17.801  1.0377 17.296  1.0800 0.5050144      1.497713  
1 1 1 -18 -13 2  o 15.566  0.6861 2.4585  0.2122  2.3995  0.2826  2.5347  0.3212  15.367  0.9195 15.765  1.0186 -0.3985100     1.372221  
1 1 1 -18 -13 3  o 12.684  1.0585 0.0000  0.0000  ?       ?       1.6391  0.2685  ?       ?      12.684  1.0585 ?              ?         
1 1 1 -18 -13 4  o 18.324  0.7234 3.3832  0.2639  3.7780  0.3966  3.0695  0.3534  19.272  1.0289 17.375  1.0171 1.897560       1.446733  
1 1 1 -18 -13 5  o 19.165  0.7391 3.7382  0.2833  3.6961  0.4015  3.7799  0.3998  19.055  1.0535 19.275  1.0370 -0.2200928     1.478266  
1 1 1 -18 -13 6  o 8.1843  1.0247 0.6812  0.1677  0.6812  0.1677  ?       ?       8.1843  1.0247 ?       ?      ?              ?         
1 1 1 -18 -13 7  o 11.002  0.7049 1.1809  0.1510  1.0295  0.1890  1.4480  0.2511  10.076  0.9380 11.929  1.0524 -1.852884      1.409788  
1 1 1 -18 -13 8  o 21.916  0.9850 4.9486  0.4314  4.9254  0.5980  4.9738  0.6230  21.874  1.3669 21.957  1.4187 -0.8306122E-01 1.969999  
1 1 1 -18 -13 9  o 7.2491  1.3525 0.0000  0.0000  ?       ?       0.5566  0.1888  ?       ?      7.2491  1.3525 ?              ?         
1 1 1 -18 -13 12 o 25.744  0.8909 6.7588  0.4570  7.2229  0.6827  6.3818  0.6152  26.527  1.2868 24.961  1.2324 1.565615       1.781756  
1 1 1 -18 -13 13 o 16.119  1.0980 0.0000  0.0000  ?       ?       2.6489  0.3540  ?       ?      16.119  1.0980 ?              ?         
1 1 1 -18 -13 14 o 14.683  0.7083 2.1858  0.2076  2.3898  0.3009  2.0005  0.2867  15.340  0.9807 14.026  1.0222 1.314208       1.416593  
1 1 1 -18 -13 15 o 23.574  1.2192 5.6921  0.5748  5.6921  0.5748  ?       ?       23.574  1.2192 ?       ?      ?              ?         
1 1 1 -18 -13 16 o 7.7303  1.4106 0.0000  0.0000  ?       ?       0.6358  0.2100  ?       ?      7.7303  1.4106 ?              ?         
1 1 1 -18 -13 17 o 7.8532  0.9393 0.6179  0.1392  0.3973  0.1789  0.9570  0.2218  6.0520  1.4868 9.6544  1.1485 -3.602415      1.878673  
1 1 1 -18 -13 18 o 6.2118  1.9596 -0.0888 0.4869  0.3610  0.7803  -0.3757 0.6232  7.2302  3.0767 5.1935  2.4278 2.036705       3.919216  
1 1 1 -18 -13 19 o 9.9308  2.7975 0.0000  0.0000  ?       ?       1.2336  0.5793  ?       ?      9.9308  2.7975 ?              ?         
1 1 1 -18 -13 21 o 12.557  1.1545 0.0000  0.0000  ?       ?       1.6331  0.2899  ?       ?      12.557  1.1545 ?              ?         
1 1 1 -18 -13 22 o 3.2979  1.0469 -0.1241 0.1511  -0.2901 0.2119  0.0477  0.2156  2.7294  1.3143 3.8665  1.6300 -1.137127      2.093853  
1 1 1 -18 -13 23 o 8.4397  0.9854 0.7677  0.1622  0.6967  0.2272  0.8415  0.2316  7.9545  1.4833 8.9249  1.2976 -0.9704800     1.970794  
1 1 1 -18 -13 24 o 12.603  1.1505 0.0000  0.0000  ?       ?       1.6646  0.2900  ?       ?      12.603  1.1505 ?              ?         
1 1 1 -18 -13 25 o 3.3139  1.0566 -0.1283 0.1520  0.0525  0.2299  -0.2686 0.2026  3.9503  1.6751 2.6774  1.2883 1.272923       2.113202  
1 1 1 -18 -13 27 o 4.8364  1.1967 0.1369  0.1795  0.4922  0.2519  -0.2293 0.2557  6.4586  1.8530 3.2143  1.5147 3.244233       2.393362  
1 1 1 -18 -13 28 o 7.3117  2.0440 0.5737  0.6046  -1.5506 1.0738  1.5595  0.7315  5.0256  2.5128 9.5977  3.2244 -4.572073      4.087920  
1 1 1 -18 -12 1  o 18.633  1.0527 3.7250  0.3500  3.9085  0.4174  3.2909  0.6420  19.591  1.0654 17.675  1.8160 1.915775       2.105446  
1 1 1 -18 -12 2  o 11.174  1.6868 1.4606  0.3949  0.5684  0.5668  2.3026  0.5506  7.5823  2.8118 14.767  1.8642 -7.184345      3.373637  
1 1 1 -18 -12 3  o 22.896  1.3332 5.5149  0.6071  5.6709  0.9125  5.3909  0.8132  23.130  1.9725 22.663  1.7942 0.4671955      2.666452  
1 1 1 -18 -12 4  f 9.6521  0.9585 0.9439  0.1850  0.9439  0.1850  ?       ?       9.6521  0.9585 ?       ?      ?              ?         
1 1 1 -18 -12 5  o 7.4984  1.3739 0.0000  0.0000  ?       ?       0.5935  0.1984  ?       ?      7.4984  1.3739 ?              ?         
1 1 1 -18 -12 6  o 15.714  0.6667 2.4223  0.2059  2.1110  0.2628  2.9167  0.3312  14.453  0.9091 16.975  0.9755 -2.521958      1.333472  
1 1 1 -18 -12 7  o 24.650  1.2050 6.1856  0.5941  6.1856  0.5941  ?       ?       24.650  1.2050 ?       ?      ?              ?         
1 1 1 -18 -12 8  o 6.0666  1.2135 0.3873  0.1420  0.3873  0.1420  ?       ?       6.0666  1.2135 ?       ?      ?              ?         
1 1 1 -18 -12 9  o 3.0243  1.3702 0.0000  0.0000  ?       ?       -0.0945 0.1781  ?       ?      3.0243  1.3702 ?              ?         
1 1 1 -18 -12 10 o 19.370  0.7587 3.7211  0.2892  4.2643  0.4620  3.3711  0.3708  20.493  1.1271 18.247  1.0160 2.246325       1.517470  
1 1 1 -18 -12 11 o 23.473  1.0406 5.6515  0.4882  5.8226  0.7053  5.4942  0.6765  23.809  1.4811 23.136  1.4620 0.6732540      2.081134  
1 1 1 -18 -12 13 o 22.953  0.8747 5.3550  0.3991  5.5611  0.6027  5.1940  0.5326  23.323  1.2921 22.582  1.1793 0.7418556      1.749349  
1 1 1 -18 -12 14 o 24.254  1.1841 0.0000  0.0000  ?       ?       6.0000  0.5744  ?       ?      24.254  1.1841 ?              ?         
1 1 1 -18 -12 15 o 18.087  0.7437 3.2239  0.2646  2.7589  0.3391  3.9481  0.4231  16.477  1.0289 19.697  1.0741 -3.219620      1.487399  
1 1 1 -18 -12 16 o 4.1191  1.0292 0.0836  0.1258  -0.1252 0.1753  0.3051  0.1805  2.8734  1.3214 5.3649  1.5784 -2.491496      2.058477  
1 1 1 -18 -12 18 o 12.664  1.0740 1.6350  0.2720  1.6350  0.2720  ?       ?       12.664  1.0740 ?       ?      ?              ?         
1 1 1 -18 -12 19 o 10.876  0.8046 1.2027  0.1738  1.4200  0.2587  1.0239  0.2346  11.772  1.0987 9.9794  1.1757 1.793067       1.609123  
1 1 1 -18 -12 20 o 12.168  1.7669 1.6912  0.5573  -0.2405 0.7751  3.7596  0.8020  6.0229  2.7735 18.314  2.1897 -12.29070      3.533706  
1 1 1 -18 -12 21 f 5.3323  1.7987 0.3003  0.2276  0.3003  0.2276  ?       ?       5.3323  1.7987 ?       ?      ?              ?         
1 1 1 -18 -12 22 o 10.404  1.2616 0.0000  0.0000  ?       ?       1.1294  0.2625  ?       ?      10.404  1.2616 ?              ?         
1 1 1 -18 -12 24 o 8.4250  1.6563 0.0000  0.0000  ?       ?       0.7952  0.2691  ?       ?      8.4250  1.6563 ?              ?         
1 1 1 -18 -12 25 o 2.9740  1.0047 -0.2878 0.1697  -0.4144 0.2537  -0.1852 0.2284  2.8241  1.3774 3.1240  1.4629 -0.2999430     2.009315  
1 1 1 -18 -12 26 o 5.6163  1.0249 0.1988  0.1775  0.7919  0.2478  -0.4263 0.2544  8.4309  1.5255 2.8016  1.3690 5.629253       2.049716  
1 1 1 -18 -12 27 f 7.9290  3.2193 0.0000  0.0000  ?       ?       0.9811  0.8000  ?       ?      7.9290  3.2193 ?              ?         
1 1 1 -18 -12 28 o 13.336  0.8592 1.8816  0.2284  1.7164  0.3092  2.0802  0.3389  12.694  1.2178 13.979  1.2124 -1.284721      1.718384  
1 1 1 -18 -12 29 o 5.9451  2.9002 -0.4570 1.1263  -0.4570 1.1263  ?       ?       5.9451  2.9002 ?       ?      ?              ?         
1 1 1 -18 -11 1  o 24.150  0.8333 5.9367  0.4021  5.6940  0.5547  6.2057  0.5838  23.632  1.1736 24.667  1.1833 -1.035074      1.666576  
1 1 1 -18 -11 2  o 23.838  0.8156 5.7036  0.3854  6.3460  0.5951  5.2395  0.5058  24.965  1.1919 22.710  1.1136 2.254910       1.631184  
1 1 1 -18 -11 3  o 4.0902  1.0276 0.1423  0.1132  0.2269  0.1434  0.0019  0.1847  4.6853  1.4130 3.4950  1.4923 1.190314       2.055142  
1 1 1 -18 -11 4  o 21.641  1.0895 0.0000  0.0000  ?       ?       4.7431  0.4716  ?       ?      21.641  1.0895 ?              ?         
1 1 1 -18 -11 5  o 17.463  1.0295 3.0933  0.2935  3.0777  0.3304  3.1513  0.6387  17.465  0.9459 17.460  1.8289 0.4589081E-02  2.059008  
1 1 1 -18 -11 6  o 29.233  1.4947 8.8174  0.8688  7.8565  1.1585  10.053  1.3134  27.436  2.1114 31.031  2.1163 -3.595415      2.989451  
1 1 1 -18 -11 7  o 10.025  1.6730 1.0617  0.4368  -0.2652 0.6591  2.1009  0.5832  5.8446  2.6424 14.206  2.0528 -8.361087      3.346056  
1 1 1 -18 -11 8  o 17.908  0.9921 0.0000  0.0000  ?       ?       3.2377  0.3553  ?       ?      17.908  0.9921 ?              ?         
1 1 1 -18 -11 9  o 11.522  0.7002 1.3389  0.1603  1.5547  0.2320  1.1416  0.2218  12.416  0.9341 10.629  1.0433 1.787665       1.400375  
1 1 1 -18 -11 10 o 12.115  0.6505 1.4739  0.1569  1.6852  0.2293  1.2878  0.2152  12.932  0.8865 11.298  0.9523 1.633953       1.301087  
1 1 1 -18 -11 11 o 8.9323  1.0666 0.0000  0.0000  ?       ?       0.8067  0.1905  ?       ?      8.9323  1.0666 ?              ?         
1 1 1 -18 -11 12 o 6.4538  0.9126 0.4411  0.1301  0.8602  0.1864  0.0430  0.1817  9.2283  1.0100 3.6794  1.5203 5.548875       1.825220  
1 1 1 -18 -11 13 o 4.4281  1.0494 0.1389  0.1198  0.0005  0.1565  0.3347  0.1862  3.2229  1.3749 5.6333  1.5858 -2.410405      2.098861  
1 1 1 -18 -11 14 o 22.054  0.9881 4.9661  0.4356  4.8819  0.6046  5.0569  0.6281  21.864  1.3826 22.243  1.4119 -0.3787346     1.976102  
1 1 1 -18 -11 15 o 11.899  0.9976 1.4330  0.2374  1.4330  0.2374  ?       ?       11.899  0.9976 ?       ?      ?              ?         
1 1 1 -18 -11 16 o 34.308  1.5968 0.0000  0.0000  ?       ?       12.168  1.0957  ?       ?      34.308  1.5968 ?              ?         
1 1 1 -18 -11 17 o 20.632  0.8032 4.2885  0.3293  3.9030  0.4368  4.7965  0.5014  19.577  1.1156 21.688  1.1558 -2.110926      1.606385  
1 1 1 -18 -11 18 o 18.480  0.7930 3.3264  0.2863  2.7134  0.3620  4.3509  0.4680  16.313  1.1095 20.648  1.1333 -4.335018      1.585997  
1 1 1 -18 -11 19 o 17.351  0.7608 3.0508  0.2631  2.8724  0.3550  3.2684  0.3921  16.797  1.0567 17.906  1.0948 -1.108664      1.521594  
1 1 1 -18 -11 20 o 8.7193  1.3342 0.7846  0.2327  0.7846  0.2327  ?       ?       8.7193  1.3342 ?       ?      ?              ?         
1 1 1 -18 -11 21 o 6.9286  1.7479 0.5342  0.2423  0.5342  0.2423  ?       ?       6.9286  1.7479 ?       ?      ?              ?         
1 1 1 -18 -11 22 o 11.547  1.9891 1.6374  0.5696  0.3098  0.7987  3.0109  0.8124  7.0794  3.0647 16.015  2.5364 -8.935770      3.978217  
1 1 1 -18 -11 24 o 2.5372  1.2695 0.0000  0.0000  ?       ?       -0.7507 0.2780  ?       ?      2.5372  1.2695 ?              ?         
1 1 1 -18 -11 25 o 15.258  1.2704 0.0000  0.0000  ?       ?       2.4539  0.3877  ?       ?      15.258  1.2704 ?              ?         
1 1 1 -18 -11 26 o 7.6111  1.8316 0.6725  0.2758  0.6725  0.2758  ?       ?       7.6111  1.8316 ?       ?      ?              ?         
1 1 1 -18 -11 27 o 6.8831  1.6071 0.6304  0.2640  0.7452  0.2846  -0.0779 0.7068  8.0069  1.8182 5.7593  2.6506 2.247608       3.214254  
1 1 1 -18 -11 28 o 7.5996  1.2356 0.6380  0.2086  0.2283  0.2764  1.1799  0.3179  4.9094  1.9287 10.290  1.5449 -5.380467      2.471175  
1 1 1 -18 -11 29 o 5.3874  1.3165 0.2882  0.2007  -0.0240 0.2902  0.5746  0.2779  3.9689  1.7754 6.8059  1.9443 -2.836924      2.632970  
1 1 1 -18 -11 30 o 7.1365  2.0613 0.4050  0.6564  -2.5672 1.2287  1.5918  0.7764  4.8229  2.4524 9.4501  3.3139 -4.627134      4.122632  
1 1 1 -18 -10 1  o 27.934  0.9420 7.7890  0.5197  8.9875  0.8179  6.9777  0.6730  29.681  1.3779 26.187  1.2850 3.494781       1.884061  
1 1 1 -18 -10 3  o 30.261  0.9914 9.3139  0.5995  8.8734  0.8285  9.7981  0.8686  29.511  1.4037 31.012  1.4004 -1.500875      1.982814  
1 1 1 -18 -10 4  o 11.857  0.6226 1.3668  0.1441  1.2067  0.1813  1.6414  0.2375  10.951  0.8277 12.762  0.9303 -1.810833      1.245217  
1 1 1 -18 -10 5  o 26.143  0.8876 6.9114  0.4636  6.5063  0.6418  7.3534  0.6704  25.340  1.2663 26.945  1.2440 -1.605263      1.775124  
1 1 1 -18 -10 7  o 2.8793  1.3117 0.0000  0.0000  ?       ?       -0.1066 0.1675  ?       ?      2.8793  1.3117 ?              ?         
1 1 1 -18 -10 8  o 18.222  1.0795 3.5947  0.3416  3.8584  0.4039  2.9319  0.6403  19.560  1.0325 16.884  1.8961 2.676701       2.158989  
1 1 1 -18 -10 9  o 13.200  1.9478 2.1180  0.4680  1.2812  0.8407  2.4938  0.5633  10.808  3.4514 15.591  1.8065 -4.783280      3.895564  
1 1 1 -18 -10 10 o 13.403  0.6503 1.8047  0.1738  1.8573  0.2569  1.7603  0.2361  13.580  0.9458 13.226  0.8926 0.3546257      1.300501  
1 1 1 -18 -10 11 o 14.242  0.6818 2.0427  0.1939  2.0547  0.2825  2.0320  0.2667  14.279  0.9891 14.205  0.9387 0.7356071E-01  1.363626  
1 1 1 -18 -10 12 o 2.4312  0.8345 -0.3085 0.1274  -0.2611 0.1786  -0.3576 0.1817  2.5241  1.2133 2.3383  1.1460 0.1857622      1.669006  
1 1 1 -18 -10 13 o 8.5494  0.8101 0.7240  0.1370  0.6069  0.1801  0.8850  0.2111  7.7441  1.1628 9.3547  1.1283 -1.610614      1.620256  
1 1 1 -18 -10 14 o 13.236  1.0294 0.0000  0.0000  ?       ?       1.7698  0.2725  ?       ?      13.236  1.0294 ?              ?         
1 1 1 -18 -10 15 o 32.929  1.4498 11.254  0.9523  10.819  1.2917  11.771  1.4095  32.266  2.0016 33.593  2.0978 -1.327320      2.899540  
1 1 1 -18 -10 16 o 18.574  0.8034 3.4606  0.2969  3.1086  0.3970  3.9073  0.4472  17.513  1.1335 19.634  1.1390 -2.120338      1.606853  
1 1 1 -18 -10 17 o 33.818  1.1433 11.707  0.7702  10.804  1.0348  12.828  1.1532  32.379  1.5979 35.257  1.6355 -2.878010      2.286513  
1 1 1 -18 -10 18 o 24.948  1.2615 0.0000  0.0000  ?       ?       6.3578  0.6294  ?       ?      24.948  1.2615 ?              ?         
1 1 1 -18 -10 20 o 21.540  1.1945 0.0000  0.0000  ?       ?       4.7471  0.5146  ?       ?      21.540  1.1945 ?              ?         
1 1 1 -18 -10 21 o 4.1481  1.7466 0.0410  0.2471  0.0410  0.2471  ?       ?       4.1481  1.7466 ?       ?      ?              ?         
1 1 1 -18 -10 22 o 5.0679  1.9184 0.0000  0.0000  ?       ?       0.2224  0.2669  ?       ?      5.0679  1.9184 ?              ?         
1 1 1 -18 -10 23 o 9.9910  2.2344 0.7639  0.5957  2.8108  1.0214  -0.2911 0.7333  14.235  3.5866 5.7468  2.6659 8.488470       4.468865  
1 1 1 -18 -10 24 o 5.2916  2.0075 0.0000  0.0000  ?       ?       0.2536  0.2928  ?       ?      5.2916  2.0075 ?              ?         
1 1 1 -18 -10 25 o 9.9195  1.6157 0.0000  0.0000  ?       ?       1.0644  0.3205  ?       ?      9.9195  1.6157 ?              ?         
1 1 1 -18 -10 27 o 5.1293  1.5804 0.0968  0.2981  0.2858  0.3230  -0.9940 0.7756  5.4304  2.0950 4.8282  2.3668 0.6022415      3.160812  
1 1 1 -18 -10 28 o 12.065  1.4489 0.0000  0.0000  ?       ?       1.5793  0.3496  ?       ?      12.065  1.4489 ?              ?         
1 1 1 -18 -10 29 o 4.8659  1.9891 0.1775  0.3075  0.1775  0.3075  ?       ?       4.8659  1.9891 ?       ?      ?              ?         
1 1 1 -18 -10 30 o 3.8925  1.7741 0.0000  0.0000  ?       ?       -0.0846 0.3071  ?       ?      3.8925  1.7741 ?              ?         
1 1 1 -18 -9  1  o 24.258  1.1452 0.0000  0.0000  ?       ?       5.9529  0.5556  ?       ?      24.258  1.1452 ?              ?         
1 1 1 -18 -9  3  o 11.706  0.9217 0.0000  0.0000  ?       ?       1.3795  0.2158  ?       ?      11.706  0.9217 ?              ?         
1 1 1 -18 -9  4  o 11.674  0.8847 1.3712  0.2066  1.3712  0.2066  ?       ?       11.674  0.8847 ?       ?      ?              ?         
1 1 1 -18 -9  5  o 8.3988  0.6974 0.6711  0.1138  0.5167  0.1433  0.9351  0.1874  7.1616  1.0002 9.6361  0.9722 -2.474564      1.394795  
1 1 1 -18 -9  6  o 33.271  1.0544 11.243  0.7015  11.008  0.9851  11.485  0.9992  32.916  1.4964 33.626  1.4858 -0.7102470     2.108732  
1 1 1 -18 -9  7  o 24.707  0.8404 6.1410  0.4143  5.8479  0.5625  6.4885  0.6124  24.069  1.1686 25.345  1.2082 -1.276011      1.680860  
1 1 1 -18 -9  8  f 32.145  1.0323 10.481  0.6635  10.157  0.9300  10.817  0.9470  31.636  1.4698 32.654  1.4500 -1.017761      2.064671  
1 1 1 -18 -9  9  o 8.1770  0.8930 0.6321  0.1358  0.1225  0.1704  1.5195  0.2248  4.0623  1.5342 12.292  0.9145 -8.229293      1.786075  
1 1 1 -18 -9  10 o 17.994  0.7472 3.2043  0.2664  2.7273  0.3516  3.8470  0.4082  16.449  1.0688 19.539  1.0445 -3.090204      1.494405  
1 1 1 -18 -9  11 o 6.1335  1.7894 -0.2617 0.4550  -1.9064 0.7881  0.5603  0.5572  4.4801  2.2295 7.7869  2.7995 -3.306770      3.578780  
1 1 1 -18 -9  12 f 18.579  1.0437 3.4807  0.3878  3.4807  0.3878  ?       ?       18.579  1.0437 ?       ?      ?              ?         
1 1 1 -18 -9  13 o 26.729  1.2947 0.0000  0.0000  ?       ?       7.2406  0.6921  ?       ?      26.729  1.2947 ?              ?         
1 1 1 -18 -9  14 o 22.185  0.8734 4.9671  0.3868  4.5594  0.5328  5.4215  0.5624  21.220  1.2553 23.149  1.2148 -1.928511      1.746856  
1 1 1 -18 -9  15 o 16.849  1.0715 0.0000  0.0000  ?       ?       2.8656  0.3611  ?       ?      16.849  1.0715 ?              ?         
1 1 1 -18 -9  16 o 25.481  1.3337 0.0000  0.0000  ?       ?       6.6013  0.6797  ?       ?      25.481  1.3337 ?              ?         
1 1 1 -18 -9  17 o 25.395  1.1529 6.6094  0.5850  6.8028  0.8495  6.4349  0.8068  25.740  1.6502 25.050  1.6103 0.6901150      2.305725  
1 1 1 -18 -9  18 o 16.346  0.8309 2.7112  0.2716  2.6436  0.3787  2.7828  0.3896  16.137  1.1734 16.556  1.1767 -0.4186821     1.661771  
1 1 1 -18 -9  19 o 15.770  0.8025 2.4964  0.2515  2.2400  0.3336  2.8335  0.3826  14.847  1.1236 16.693  1.1461 -1.846028      1.605021  
1 1 1 -18 -9  20 o 15.425  1.2724 0.0000  0.0000  ?       ?       2.4371  0.3925  ?       ?      15.425  1.2724 ?              ?         
1 1 1 -18 -9  21 o 12.847  0.8735 1.6503  0.2217  1.3954  0.2889  2.0154  0.3458  11.669  1.2380 14.025  1.2327 -2.356002      1.747061  
1 1 1 -18 -9  22 o 6.0199  1.9705 0.3792  0.2732  0.3792  0.2732  ?       ?       6.0199  1.9705 ?       ?      ?              ?         
1 1 1 -18 -9  23 o 10.079  1.1718 1.0419  0.2201  0.6207  0.2822  1.6950  0.3515  7.4261  1.8940 12.731  1.3803 -5.305300      2.343611  
1 1 1 -18 -9  24 o 6.7627  2.0264 -0.0168 0.5839  -1.7733 1.0053  0.8778  0.7174  5.1232  2.5451 8.4022  3.1540 -3.278985      4.052794  
1 1 1 -18 -9  25 o 24.308  2.8942 7.2312  1.4070  7.2312  1.4070  ?       ?       24.308  2.8942 ?       ?      ?              ?         
1 1 1 -18 -9  26 o 2.9707  1.0417 -0.7096 0.2307  -0.8168 0.3083  -0.5734 0.3476  2.6749  1.3378 3.2666  1.5971 -0.5916500     2.083374  
1 1 1 -18 -9  27 o 12.822  1.8672 2.0760  0.3491  2.0834  0.3811  2.0371  0.8713  13.987  1.3622 11.658  3.4770 2.329287       3.734370  
1 1 1 -18 -9  28 o 10.368  1.2373 1.2031  0.2502  1.0650  0.3393  1.3677  0.3703  9.6140  1.8307 11.121  1.6649 -1.507461      2.474520  
1 1 1 -18 -9  29 o 6.5138  2.1254 0.5273  0.3178  0.5273  0.3178  ?       ?       6.5138  2.1254 ?       ?      ?              ?         
1 1 1 -18 -9  30 o 7.9148  2.0153 0.7780  0.3199  0.7780  0.3199  ?       ?       7.9148  2.0153 ?       ?      ?              ?         
1 1 1 -18 -9  31 o 8.6019  1.1538 0.7573  0.2574  1.9963  0.3905  -0.1949 0.3424  13.387  1.4587 3.8172  1.7882 9.569456       2.307658  
1 1 1 -18 -8  1  o 11.315  0.6779 1.2899  0.1520  1.5289  0.2198  1.0706  0.2105  12.326  0.8915 10.304  1.0214 2.021455       1.355701  
1 1 1 -18 -8  2  o 13.473  0.6999 1.8285  0.1883  1.9605  0.2681  1.6999  0.2645  13.956  0.9605 12.990  1.0183 0.9658461      1.399814  
1 1 1 -18 -8  3  o 19.262  1.0468 3.7375  0.4033  3.7375  0.4033  ?       ?       19.262  1.0468 ?       ?      ?              ?         
1 1 1 -18 -8  4  o 19.865  0.7563 3.9787  0.3000  3.9211  0.4347  4.0311  0.4146  19.723  1.1020 20.007  1.0361 -0.2838554     1.512606  
1 1 1 -18 -8  5  o 27.421  0.9462 7.5586  0.5163  8.0832  0.7783  7.1462  0.6901  28.256  1.3772 26.586  1.2978 1.669743       1.892364  
1 1 1 -18 -8  6  o 26.825  0.9063 7.2121  0.4837  7.8660  0.7310  6.7028  0.6451  27.891  1.3104 25.759  1.2522 2.132437       1.812544  
1 1 1 -18 -8  7  o 10.669  0.9686 0.0000  0.0000  ?       ?       1.1452  0.2067  ?       ?      10.669  0.9686 ?              ?         
1 1 1 -18 -8  8  o 35.722  1.1386 12.764  0.8054  11.548  1.0525  14.482  1.2511  33.720  1.5607 37.724  1.6582 -4.004227      2.277162  
1 1 1 -18 -8  9  o 5.3783  1.5123 0.3017  0.1694  0.3017  0.1694  ?       ?       5.3783  1.5123 ?       ?      ?              ?         
1 1 1 -18 -8  10 o 27.338  1.3013 0.0000  0.0000  ?       ?       7.5561  0.7115  ?       ?      27.338  1.3013 ?              ?         
1 1 1 -18 -8  11 o 6.8804  1.1715 0.6865  0.2067  0.9352  0.2180  -1.5297 0.6508  9.6301  1.1320 4.1306  2.0515 5.499564       2.343056  
1 1 1 -18 -8  12 o 3.9979  1.6762 0.0290  0.2259  0.0290  0.2259  ?       ?       3.9979  1.6762 ?       ?      ?              ?         
1 1 1 -18 -8  13 o 20.729  1.6392 4.4647  0.6625  4.3889  1.0553  4.5140  0.8512  20.500  2.5738 20.959  2.0306 -0.4587669     3.278394  
1 1 1 -18 -8  14 o 6.2425  1.7675 0.4091  0.2307  0.4091  0.2307  ?       ?       6.2425  1.7675 ?       ?      ?              ?         
1 1 1 -18 -8  16 o 13.003  0.8838 1.4990  0.2124  0.9259  0.2570  2.7349  0.3774  9.5539  1.3450 16.452  1.1470 -6.898067      1.767640  
1 1 1 -18 -8  17 o 19.700  1.1749 0.0000  0.0000  ?       ?       3.9273  0.4629  ?       ?      19.700  1.1749 ?              ?         
1 1 1 -18 -8  18 o 22.613  1.0785 5.2157  0.4864  5.0618  0.6597  5.3990  0.7200  22.262  1.4817 22.963  1.5677 -0.7010345     2.157061  
1 1 1 -18 -8  19 o 17.673  0.9221 2.7869  0.3040  4.4636  0.5683  2.1147  0.3599  20.923  1.3582 14.423  1.2475 6.499987       1.844164  
1 1 1 -18 -8  20 o 13.250  1.2745 1.7919  0.3377  1.7919  0.3377  ?       ?       13.250  1.2745 ?       ?      ?              ?         
1 1 1 -18 -8  21 o 15.664  0.9707 2.2317  0.2802  4.0843  0.4898  1.3307  0.3416  19.985  1.2255 11.344  1.5056 8.641377       1.941327  
1 1 1 -18 -8  23 o 10.845  1.1562 1.2451  0.2386  0.9199  0.3256  1.6223  0.3507  9.1746  1.8396 12.516  1.4010 -3.341681      2.312350  
1 1 1 -18 -8  24 f 17.004  0.9190 2.8229  0.3024  3.9356  0.5092  2.2168  0.3758  19.421  1.3109 14.586  1.2883 4.834986       1.837967  
1 1 1 -18 -8  25 o 7.0932  2.2056 0.2898  0.6082  -0.0546 1.0093  0.4862  0.7621  6.8725  3.1648 7.3139  3.0730 -0.4413514     4.411270  
1 1 1 -18 -8  26 o 17.076  1.3518 0.0000  0.0000  ?       ?       3.0694  0.4617  ?       ?      17.076  1.3518 ?              ?         
1 1 1 -18 -8  28 o 3.1261  1.5606 0.0000  0.0000  ?       ?       -0.9439 0.4015  ?       ?      3.1261  1.5606 ?              ?         
1 1 1 -18 -8  29 o 9.9533  1.3825 1.1573  0.2696  1.3419  0.3865  0.9823  0.3763  10.919  1.7698 8.9874  2.1244 1.931907       2.765056  
1 1 1 -18 -8  30 f 13.349  1.1159 1.8963  0.2923  2.4853  0.4626  1.5051  0.3770  15.046  1.5375 11.653  1.6177 3.392671       2.231758  
1 1 1 -18 -7  1  o 22.009  0.7857 4.8361  0.3433  5.2617  0.5258  4.5200  0.4531  22.838  1.1512 21.180  1.0697 1.658070       1.571472  
1 1 1 -18 -7  2  o 27.636  0.9218 7.6870  0.5078  8.1342  0.7564  7.3202  0.6851  28.357  1.3337 26.914  1.2728 1.442476       1.843557  
1 1 1 -18 -7  3  o 13.343  0.6578 1.7913  0.1754  1.7257  0.2494  1.8555  0.2468  13.100  0.9518 13.587  0.9083 -0.4869223     1.315681  
1 1 1 -18 -7  4  o 8.3404  0.7553 0.6994  0.1258  0.6850  0.1733  0.7154  0.1831  8.2509  1.0502 8.4298  1.0858 -0.1788940     1.510562  
1 1 1 -18 -7  5  o 16.686  1.0219 2.7994  0.3410  2.7994  0.3410  ?       ?       16.686  1.0219 ?       ?      ?              ?         
1 1 1 -18 -7  6  o 27.728  0.9562 7.7600  0.5302  7.7083  0.7543  7.8106  0.7455  27.634  1.3648 27.822  1.3398 -0.1874561     1.912477  
1 1 1 -18 -7  7  o 36.540  1.1425 13.442  0.8316  12.664  1.1162  14.413  1.2465  35.369  1.5780 37.710  1.6527 -2.341625      2.285081  
1 1 1 -18 -7  8  o 6.7781  1.5577 0.4832  0.2069  0.4832  0.2069  ?       ?       6.7781  1.5577 ?       ?      ?              ?         
1 1 1 -18 -7  9  o 21.291  0.8199 4.4441  0.3408  5.1045  0.5589  4.0531  0.4300  22.507  1.2416 20.075  1.0711 2.431839       1.639722  
1 1 1 -18 -7  10 o 14.486  0.7839 2.1079  0.2268  2.1802  0.3313  2.0442  0.3111  14.718  1.1257 14.254  1.0912 0.4635506      1.567714  
1 1 1 -18 -7  11 o 17.122  0.8724 2.8542  0.2888  2.5881  0.3581  3.3490  0.4883  16.033  1.1167 18.211  1.3406 -2.177979      1.744732  
1 1 1 -18 -7  12 o 18.544  1.1350 3.4652  0.4209  3.4652  0.4209  ?       ?       18.544  1.1350 ?       ?      ?              ?         
1 1 1 -18 -7  13 o 30.491  1.0319 9.4301  0.6288  9.2044  0.9003  9.6449  0.8785  30.125  1.4943 30.858  1.4234 -0.7326584     2.063757  
1 1 1 -18 -7  14 o 19.794  1.9952 4.4026  0.7070  2.4930  1.0109  6.2308  0.9891  14.951  3.4487 24.637  2.0073 -9.686710      3.990325  
1 1 1 -18 -7  15 o 6.4686  1.3645 0.3964  0.2053  0.1564  0.2796  0.6774  0.3025  4.9608  1.9419 7.9764  1.9174 -3.015542      2.728977  
1 1 1 -18 -7  16 o 18.030  0.8481 3.1859  0.3004  3.8362  0.4835  2.7771  0.3833  19.476  1.2413 16.583  1.1558 2.892817       1.696110  
1 1 1 -18 -7  17 o 19.064  1.1965 3.6762  0.4562  3.6762  0.4562  ?       ?       19.064  1.1965 ?       ?      ?              ?         
1 1 1 -18 -7  18 o 9.9510  1.6297 0.0000  0.0000  ?       ?       1.0121  0.3243  ?       ?      9.9510  1.6297 ?              ?         
1 1 1 -18 -7  19 o 8.6712  1.3822 0.7173  0.2475  0.3569  0.3146  1.3030  0.4011  6.0996  2.1121 11.243  1.7836 -5.143213      2.764468  
1 1 1 -18 -7  20 o 24.497  0.9515 6.1159  0.4658  5.7919  0.6528  6.4521  0.6649  23.828  1.3698 25.167  1.3210 -1.338709      1.902986  
1 1 1 -18 -7  22 o 10.127  1.2674 1.1204  0.2432  1.5445  0.3472  0.7116  0.3409  12.238  1.4184 8.0171  2.1007 4.220750       2.534761  
1 1 1 -18 -7  24 o 8.5012  1.4613 0.8229  0.2459  0.8946  0.3293  0.7325  0.3697  8.9847  1.8922 8.0177  2.2273 0.9669943      2.922566  
1 1 1 -18 -7  25 o 15.370  1.0087 2.4860  0.3099  2.3981  0.4284  2.5825  0.4487  15.089  1.4197 15.651  1.4334 -0.5618715     2.017472  
1 1 1 -18 -7  26 o 14.875  1.7079 2.3529  0.3807  2.2227  0.4190  2.9682  0.9109  14.506  1.4442 15.243  3.0956 -0.7367840     3.415883  
1 1 1 -18 -7  27 o 18.338  1.0994 3.6176  0.3976  3.5598  0.5198  3.6991  0.6172  18.272  1.4224 18.405  1.6767 -0.1326389     2.198764  
1 1 1 -18 -7  28 o 12.107  1.3248 1.5701  0.2895  2.8030  0.4646  0.7874  0.3702  16.167  1.4368 8.0479  2.2262 8.119054       2.649562  
1 1 1 -18 -7  29 o 12.574  1.4330 1.8707  0.3339  2.6333  0.4821  1.1674  0.4629  15.527  1.5523 9.6202  2.4091 5.906742       2.865904  
1 1 1 -18 -7  31 o 10.452  1.9740 0.0000  0.0000  ?       ?       1.3403  0.3976  ?       ?      10.452  1.9740 ?              ?         
1 1 1 -18 -6  1  o 13.463  0.6430 1.8216  0.1731  1.7694  0.2448  1.8738  0.2447  13.269  0.9225 13.657  0.8959 -0.3880901     1.285908  
1 1 1 -18 -6  2  o 26.559  0.8871 7.1126  0.4707  7.0560  0.6804  7.1647  0.6519  26.452  1.2860 26.666  1.2223 -0.2136784     1.774245  
1 1 1 -18 -6  3  o 21.549  1.0956 4.6707  0.4722  4.6707  0.4722  ?       ?       21.549  1.0956 ?       ?      ?              ?         
1 1 1 -18 -6  4  o 42.336  1.3085 18.056  1.1015  16.800  1.4644  19.693  1.6717  40.673  1.8001 43.999  1.8997 -3.325478      2.617094  
1 1 1 -18 -6  5  o 40.123  1.4913 16.567  1.1515  15.934  1.8855  16.943  1.4543  39.388  2.3934 40.858  1.7797 -1.469433      2.982594  
1 1 1 -18 -6  6  f 16.820  0.8516 2.6082  0.2719  2.1291  0.3275  3.6725  0.4881  14.549  1.1254 19.092  1.2783 -4.542803      1.703139  
1 1 1 -18 -6  7  o 42.342  1.3103 18.199  1.1093  17.737  1.5481  18.687  1.5905  41.790  1.8522 42.893  1.8540 -1.103954      2.620676  
1 1 1 -18 -6  8  f 46.726  1.8229 22.777  1.6026  21.614  2.7390  23.383  1.9762  45.560  3.0060 47.892  2.0632 -2.332336      3.645890  
1 1 1 -18 -6  9  o 53.304  1.6397 28.832  1.7360  26.792  2.2970  31.550  2.6511  51.167  2.2446 55.441  2.3909 -4.273422      3.279439  
1 1 1 -18 -6  10 o 27.468  0.9611 7.5215  0.5214  8.1602  0.8160  7.0808  0.6778  28.428  1.4352 26.508  1.2785 1.920486       1.922124  
1 1 1 -18 -6  11 o 28.119  1.7861 0.0000  0.0000  ?       ?       8.0275  1.0044  ?       ?      28.119  1.7861 ?              ?         
1 1 1 -18 -6  12 o 8.4490  1.7403 0.7503  0.2840  0.7503  0.2840  ?       ?       8.4490  1.7403 ?       ?      ?              ?         
1 1 1 -18 -6  13 o 3.7901  1.2037 -0.1370 0.1920  -0.0535 0.2716  -0.2205 0.2714  4.0508  1.7705 3.5293  1.6313 0.5214906      2.407446  
1 1 1 -18 -6  15 o 27.904  1.6250 8.0341  0.8913  8.1485  1.3982  7.9557  1.1569  27.988  2.4978 27.821  2.0793 0.1673775      3.249974  
1 1 1 -18 -6  16 o 13.259  2.2235 1.5864  0.5658  3.1892  1.0512  0.9326  0.6714  17.061  3.1990 9.4575  3.0891 7.603386       4.447024  
1 1 1 -18 -6  17 o 6.0560  1.4603 0.3337  0.2121  0.2378  0.2789  0.4652  0.3267  5.3594  1.9753 6.7527  2.1512 -1.393296      2.920566  
1 1 1 -18 -6  18 o 6.7585  1.4114 0.4019  0.2188  0.1459  0.2811  0.7952  0.3485  4.9101  1.9399 8.6070  2.0507 -3.696886      2.822875  
1 1 1 -18 -6  19 o 27.219  0.9931 7.5291  0.5405  7.6395  0.7751  7.4246  0.7540  27.410  1.4139 27.028  1.3949 0.3822784      1.986164  
1 1 1 -18 -6  20 o 3.8570  1.2568 -0.3998 0.2549  -0.0007 0.3063  -1.2989 0.4597  4.4638  1.9143 3.2502  1.6289 1.213532       2.513585  
1 1 1 -18 -6  21 o 8.7180  1.3469 0.8669  0.2452  1.3054  0.3311  0.3344  0.3648  11.289  1.4664 6.1471  2.2598 5.141723       2.693895  
1 1 1 -18 -6  22 o 9.6926  1.3330 1.0391  0.2471  1.2091  0.3261  0.8099  0.3786  10.828  1.5058 8.5576  2.2001 2.269966       2.666062  
1 1 1 -18 -6  23 o 15.031  1.5160 0.0000  0.0000  ?       ?       2.3431  0.4558  ?       ?      15.031  1.5160 ?              ?         
1 1 1 -18 -6  24 o 3.5990  1.7439 0.0000  0.0000  ?       ?       -0.6027 0.3914  ?       ?      3.5990  1.7439 ?              ?         
1 1 1 -18 -6  25 o 11.790  1.3145 1.5589  0.2882  2.1413  0.4124  1.0033  0.4028  14.267  1.4453 9.3124  2.1959 4.954670       2.628901  
1 1 1 -18 -6  26 f 9.1632  3.7229 1.1610  1.0706  1.1610  1.0706  ?       ?       9.1632  3.7229 ?       ?      ?              ?         
1 1 1 -18 -6  27 o 7.4494  1.5031 0.6855  0.2770  1.0223  0.3477  0.1003  0.4584  9.4929  1.8985 5.4059  2.3308 4.086998       3.006160  
1 1 1 -18 -6  28 o 13.360  1.4568 1.9119  0.3893  1.9119  0.3893  ?       ?       13.360  1.4568 ?       ?      ?              ?         
1 1 1 -18 -6  29 o 19.521  1.2114 4.1994  0.4628  4.0697  0.5937  4.4002  0.7388  19.332  1.5355 19.711  1.8740 -0.3792992     2.422711  
1 1 1 -18 -6  30 o 15.090  1.0950 2.5096  0.3296  2.2808  0.4527  2.7678  0.4809  14.332  1.5794 15.849  1.5170 -1.517353      2.189907  
1 1 1 -18 -6  31 o 16.895  1.4256 3.1260  0.4817  3.1260  0.4817  ?       ?       16.895  1.4256 ?       ?      ?              ?         
1 1 1 -18 -6  32 o 8.9852  1.3205 1.0285  0.2851  1.9238  0.4002  0.1057  0.4063  13.075  1.5305 4.8954  2.1524 8.179498       2.641092  
1 1 1 -18 -5  1  f 21.396  1.3869 4.5788  0.5794  5.0424  0.9439  4.2986  0.7339  22.216  2.1245 20.576  1.7834 1.639488       2.773793  
1 1 1 -18 -5  2  o 16.649  0.7024 2.7008  0.2303  2.2873  0.2963  3.3310  0.3658  15.090  0.9819 18.208  1.0046 -3.118413      1.404749  
1 1 1 -18 -5  3  o 34.557  1.0898 11.983  0.7500  11.210  1.0059  12.951  1.1257  33.318  1.5095 35.796  1.5723 -2.478264      2.179626  
1 1 1 -18 -5  4  o 36.002  1.1406 13.007  0.8181  12.051  1.0999  14.191  1.2240  34.536  1.5924 37.468  1.6334 -2.931999      2.281145  
1 1 1 -18 -5  5  f 16.187  0.7808 2.6098  0.2517  2.9191  0.3769  2.3609  0.3381  17.045  1.1058 15.329  1.1028 1.715719       1.561684  
1 1 1 -18 -5  6  o 39.287  1.2306 15.613  0.9669  15.471  1.3637  15.757  1.3712  39.107  1.7436 39.468  1.7371 -0.3611526     2.461256  
1 1 1 -18 -5  7  o 42.592  1.8420 17.793  1.5145  15.716  1.8701  21.751  2.5817  39.225  2.3838 45.959  2.8087 -6.733444      3.683978  
1 1 1 -18 -5  8  o 18.381  0.9412 3.3701  0.3443  3.7435  0.5184  3.0755  0.4606  19.282  1.3444 17.480  1.3175 1.802563       1.882321  
1 1 1 -18 -5  9  o 35.402  1.1300 12.623  0.7979  13.098  1.1808  12.223  1.0824  36.006  1.6398 34.799  1.5552 1.206417       2.259988  
1 1 1 -18 -5  10 o 27.619  0.9778 7.6969  0.5393  7.3741  0.7719  8.0048  0.7540  27.046  1.4270 28.192  1.3372 -1.146570      1.955558  
1 1 1 -18 -5  11 o 38.457  1.2291 14.978  0.9452  14.724  1.3359  15.232  1.3376  38.126  1.7519 38.787  1.7243 -0.6604500     2.458124  
1 1 1 -18 -5  12 o 38.065  1.2076 14.681  0.9192  14.647  1.3096  14.714  1.2905  38.017  1.7224 38.112  1.6930 -0.9538651E-01 2.415171  
1 1 1 -18 -5  13 o 9.7048  1.5009 0.9519  0.2913  0.9519  0.2913  ?       ?       9.7048  1.5009 ?       ?      ?              ?         
1 1 1 -18 -5  14 o 17.571  1.2416 3.1104  0.4363  3.1104  0.4363  ?       ?       17.571  1.2416 ?       ?      ?              ?         
1 1 1 -18 -5  15 o 28.513  1.0379 8.2378  0.5909  7.9249  0.8497  8.5308  0.8222  27.976  1.5187 29.050  1.4151 -1.073549      2.075765  
1 1 1 -18 -5  16 o 22.643  1.6791 5.0262  0.7280  6.3220  1.2707  4.3929  0.8883  24.628  2.5798 20.658  2.1499 3.969904       3.358187  
1 1 1 -18 -5  17 o 16.106  0.9997 2.3771  0.3044  1.5950  0.3738  3.9163  0.5243  12.538  1.4906 19.674  1.3325 -7.136666      1.999353  
1 1 1 -18 -5  18 o 16.189  0.9429 2.3744  0.2869  1.5711  0.3500  4.0186  0.5008  12.446  1.4063 19.933  1.2563 -7.487079      1.885706  
1 1 1 -18 -5  19 o 9.7439  1.2985 0.8687  0.2566  0.2321  0.3216  1.9837  0.4256  5.5320  2.1023 13.956  1.5248 -8.423664      2.597034  
1 1 1 -18 -5  21 o 12.456  1.2632 1.4551  0.2924  1.0867  0.3534  2.2558  0.5209  10.119  1.8117 14.792  1.7608 -4.673726      2.526402  
1 1 1 -18 -5  22 o 10.543  1.9625 0.0000  0.0000  ?       ?       1.1968  0.3984  ?       ?      10.543  1.9625 ?              ?         
1 1 1 -18 -5  23 o 11.523  1.5449 1.3761  0.3561  1.3761  0.3561  ?       ?       11.523  1.5449 ?       ?      ?              ?         
1 1 1 -18 -5  25 o 4.1733  1.3390 -0.3120 0.2690  0.0838  0.3575  -0.8281 0.4083  4.9705  2.0973 3.3760  1.6653 1.594548       2.678099  
1 1 1 -18 -5  26 o 15.913  1.0742 2.6900  0.3416  2.7446  0.4947  2.6403  0.4723  16.054  1.5408 15.773  1.4971 0.2809696      2.148316  
1 1 1 -18 -5  27 o 6.4907  3.0562 -0.4664 1.0367  -0.4664 1.0367  ?       ?       6.4907  3.0562 ?       ?      ?              ?         
1 1 1 -18 -5  28 o 15.286  1.4767 0.0000  0.0000  ?       ?       2.5073  0.4515  ?       ?      15.286  1.4767 ?              ?         
1 1 1 -18 -5  30 o 10.773  1.4196 1.2457  0.3504  2.9795  0.5539  0.0891  0.4524  16.347  1.6941 5.1984  2.2784 11.14867       2.839188  
1 1 1 -18 -5  31 o 11.036  1.4548 1.4428  0.3216  2.6356  0.4879  0.5270  0.4276  15.458  1.5783 6.6138  2.4443 8.843934       2.909593  
1 1 1 -18 -5  32 o 12.536  1.3231 1.8584  0.3216  1.5793  0.4419  2.1730  0.4691  11.337  2.0213 13.734  1.7078 -2.396832      2.646168  
1 1 1 -18 -4  1  o 19.453  0.7526 3.6986  0.2880  3.2542  0.3689  4.3927  0.4610  18.000  1.0247 20.906  1.1026 -2.905519      1.505186  
1 1 1 -18 -4  2  o 10.364  2.1676 1.1078  0.4626  1.2086  0.7940  1.0561  0.5691  10.752  3.3424 9.9754  2.7608 0.7765865      4.335122  
1 1 1 -18 -4  3  f 46.489  1.7910 22.322  1.5689  21.460  2.6858  22.769  1.9331  45.617  2.9439 47.362  2.0407 -1.745014      3.582045  
1 1 1 -18 -4  4  o 43.142  1.3320 18.659  1.1421  17.314  1.5154  20.428  1.7376  41.373  1.8314 44.910  1.9345 -3.537811      2.663908  
1 1 1 -18 -4  5  o 49.887  1.5279 25.058  1.5157  23.404  2.0164  27.208  2.2981  48.031  2.0991 51.743  2.2207 -3.712578      3.055752  
1 1 1 -18 -4  6  o 19.705  0.8506 3.7086  0.3253  4.7350  0.5472  3.1478  0.4045  21.705  1.2606 17.705  1.1424 3.999840       1.701241  
1 1 1 -18 -4  7  o 32.508  1.0658 10.556  0.6899  9.7106  0.9240  11.621  1.0369  31.053  1.4878 33.964  1.5265 -2.911253      2.131612  
1 1 1 -18 -4  8  o 33.599  1.2547 11.510  0.8341  9.7702  1.1957  13.159  1.1641  31.073  1.9239 36.124  1.6112 -5.051390      2.509490  
1 1 1 -18 -4  9  o 41.063  1.7753 17.121  1.4517  16.289  1.9476  18.161  2.1775  39.971  2.4363 42.155  2.5828 -2.183979      3.550507  
1 1 1 -18 -4  10 o 51.149  1.9532 26.792  1.8785  26.685  2.2952  27.011  3.2691  51.217  2.2407 51.081  3.1999 0.1360626      3.906431  
1 1 1 -18 -4  11 o 17.656  1.2874 3.1362  0.4546  3.1362  0.4546  ?       ?       17.656  1.2874 ?       ?      ?              ?         
1 1 1 -18 -4  12 o 5.1820  1.4010 0.0654  0.2282  -0.2394 0.3128  0.4125  0.3338  3.8294  1.7628 6.5345  2.1781 -2.705167      2.802053  
1 1 1 -18 -4  13 o 25.574  1.0018 6.4809  0.5079  5.5644  0.6705  7.7141  0.7778  23.488  1.4274 27.659  1.4061 -4.170881      2.003594  
1 1 1 -18 -4  14 o 22.878  0.9090 5.2395  0.4145  4.7768  0.5609  5.7965  0.6154  21.772  1.2881 23.984  1.2829 -2.212301      1.818016  
1 1 1 -18 -4  15 o 21.704  1.2810 4.7479  0.5561  4.7479  0.5561  ?       ?       21.704  1.2810 ?       ?      ?              ?         
1 1 1 -18 -4  16 o 14.092  1.0006 1.9570  0.2782  1.6981  0.3598  2.3424  0.4389  12.964  1.3875 15.220  1.4420 -2.255763      2.001175  
1 1 1 -18 -4  17 o 14.262  2.2488 2.1919  0.5910  2.3647  1.0553  2.1130  0.7134  14.501  3.6409 14.023  2.6404 0.4781876      4.497545  
1 1 1 -18 -4  18 o 13.130  1.7438 0.0000  0.0000  ?       ?       1.7588  0.4579  ?       ?      13.130  1.7438 ?              ?         
1 1 1 -18 -4  19 o 26.063  1.0255 6.8997  0.5343  7.0086  0.7690  6.7981  0.7430  26.258  1.4644 25.868  1.4361 0.3892899      2.051041  
1 1 1 -18 -4  20 o 23.102  1.0042 5.1979  0.4543  4.2176  0.5782  6.7792  0.7343  20.374  1.4189 25.830  1.4214 -5.455767      2.008404  
1 1 1 -18 -4  21 o 5.4881  2.4066 0.0000  0.0000  ?       ?       -0.0699 0.5052  ?       ?      5.4881  2.4066 ?              ?         
1 1 1 -18 -4  22 o 17.714  1.4568 3.2118  0.5161  3.2118  0.5161  ?       ?       17.714  1.4568 ?       ?      ?              ?         
1 1 1 -18 -4  23 f 17.256  1.5160 0.0000  0.0000  ?       ?       3.0730  0.5232  ?       ?      17.256  1.5160 ?              ?         
1 1 1 -18 -4  24 o 5.9446  2.4020 0.0000  0.0000  ?       ?       0.2242  0.4425  ?       ?      5.9446  2.4020 ?              ?         
1 1 1 -18 -4  26 o 10.551  2.2367 0.0000  0.0000  ?       ?       1.2911  0.4576  ?       ?      10.551  2.2367 ?              ?         
1 1 1 -18 -4  27 o 6.5098  2.1859 -0.5579 0.7014  0.0357  1.2408  -0.8366 0.8504  7.5831  3.4985 5.4365  2.6216 2.146627       4.371781  
1 1 1 -18 -4  28 o 12.690  1.3281 1.7273  0.3153  1.1654  0.4057  2.5833  0.5008  9.9606  2.1021 15.420  1.6240 -5.459208      2.656293  
1 1 1 -18 -4  29 o 7.3458  1.3135 0.1902  0.3157  1.5396  0.4569  -1.0420 0.4367  11.456  2.0703 3.2360  1.6172 8.219545       2.627064  
1 1 1 -18 -4  30 o 19.977  1.8062 0.0000  0.0000  ?       ?       4.4954  0.7217  ?       ?      19.977  1.8062 ?              ?         
1 1 1 -18 -4  31 o 7.2675  2.5032 0.0000  0.0000  ?       ?       0.6865  0.4413  ?       ?      7.2675  2.5032 ?              ?         
1 1 1 -18 -4  32 o 8.3085  2.4144 0.9380  0.4250  0.9380  0.4250  ?       ?       8.3085  2.4144 ?       ?      ?              ?         
1 1 1 -18 -3  1  o 28.625  0.9515 8.2127  0.5436  7.6666  0.7416  8.8470  0.7993  27.601  1.3434 29.649  1.3479 -2.048218      1.903044  
1 1 1 -18 -3  2  o 15.594  0.7758 2.4103  0.2400  2.6871  0.3689  2.2071  0.3161  16.359  1.1276 14.829  1.0658 1.529731       1.551573  
1 1 1 -18 -3  3  f 59.834  2.6473 37.330  3.1677  37.354  4.5107  37.306  4.4494  59.837  3.7692 59.831  3.7183 0.5489349E-02  5.294571  
1 1 1 -18 -3  4  o 45.931  2.0721 21.218  1.8812  19.064  2.4429  24.357  2.9488  43.159  2.8302 48.703  3.0273 -5.543835      4.144221  
1 1 1 -18 -3  5  o 47.910  1.4637 23.174  1.3991  24.081  2.0655  22.404  1.9018  48.760  2.1180 47.059  2.0207 1.701912       2.927313  
1 1 1 -18 -3  6  o 51.698  1.5851 27.017  1.6348  25.916  2.2190  28.324  2.4177  50.565  2.1942 52.830  2.2882 -2.265217      3.170220  
1 1 1 -18 -3  7  o 43.611  1.6193 19.498  1.3656  18.483  2.2025  20.131  1.7406  42.592  2.5856 44.629  1.9501 -2.036301      3.238533  
1 1 1 -18 -3  8  o 5.7008  2.1322 0.0000  0.0000  ?       ?       0.2482  0.3273  ?       ?      5.7008  2.1322 ?              ?         
1 1 1 -18 -3  9  o 31.795  1.2400 10.186  0.7573  10.246  1.2618  10.152  0.9467  31.829  1.9822 31.760  1.4904 0.6833649E-01  2.479982  
1 1 1 -18 -3  10 o 21.362  1.5143 4.5946  0.6470  4.5946  0.6470  ?       ?       21.362  1.5143 ?       ?      ?              ?         
1 1 1 -18 -3  11 o 24.161  0.9643 5.8655  0.4650  5.3438  0.6465  6.4243  0.6692  23.045  1.4027 25.276  1.3237 -2.231251      1.928673  
1 1 1 -18 -3  12 o 21.261  1.3272 4.5473  0.5643  4.5473  0.5643  ?       ?       21.261  1.3272 ?       ?      ?              ?         
1 1 1 -18 -3  13 o 19.135  0.9590 3.6069  0.3626  2.9665  0.4768  4.4848  0.5583  17.162  1.3893 21.109  1.3224 -3.946962      1.918027  
1 1 1 -18 -3  14 o 14.180  1.0531 2.0113  0.2965  1.8891  0.3924  2.1740  0.4528  13.687  1.4334 14.673  1.5432 -0.9859447     2.106208  
1 1 1 -18 -3  15 o 8.9602  2.0459 0.8502  0.3587  0.8502  0.3587  ?       ?       8.9602  2.0459 ?       ?      ?              ?         
1 1 1 -18 -3  16 o 17.627  1.3106 3.1331  0.4621  3.1331  0.4621  ?       ?       17.627  1.3106 ?       ?      ?              ?         
1 1 1 -18 -3  17 o 15.020  1.0651 2.3011  0.3176  2.4988  0.4375  2.0808  0.4619  15.721  1.3915 14.319  1.6128 1.401925       2.130125  
1 1 1 -18 -3  18 o 33.803  1.8112 11.848  1.2188  10.375  1.6620  13.562  1.7927  31.501  2.6380 36.105  2.4826 -4.604429      3.622460  
1 1 1 -18 -3  19 o 7.3039  2.2449 0.5550  0.3596  0.5550  0.3596  ?       ?       7.3039  2.2449 ?       ?      ?              ?         
1 1 1 -18 -3  20 o 16.798  1.0627 2.8596  0.3520  3.5659  0.5178  2.2528  0.4799  18.741  1.3814 14.855  1.6153 3.886004       2.125419  
1 1 1 -18 -3  21 o 11.690  1.4096 1.5302  0.3046  2.0771  0.4168  0.9034  0.4462  14.276  1.4598 9.1049  2.4117 5.171140       2.819106  
1 1 1 -18 -3  22 f 7.4727  1.7703 0.5751  0.3056  0.6215  0.3774  0.4867  0.5208  7.6228  2.2914 7.3227  2.6992 0.3000846      3.540605  
1 1 1 -18 -3  24 o 8.4226  1.7022 0.7876  0.3025  0.6499  0.4112  0.9499  0.4466  7.6798  2.4089 9.1654  2.4057 -1.485570      3.404413  
1 1 1 -18 -3  25 o 12.604  1.9405 0.0000  0.0000  ?       ?       1.6895  0.4892  ?       ?      12.604  1.9405 ?              ?         
1 1 1 -18 -3  26 o 17.531  1.5973 0.0000  0.0000  ?       ?       3.2694  0.5600  ?       ?      17.531  1.5973 ?              ?         
1 1 1 -18 -3  27 o 13.468  1.8457 0.0000  0.0000  ?       ?       1.9938  0.4972  ?       ?      13.468  1.8457 ?              ?         
1 1 1 -18 -3  28 o 5.0712  2.2242 0.0327  0.4317  0.0327  0.4317  ?       ?       5.0712  2.2242 ?       ?      ?              ?         
1 1 1 -18 -3  29 o 14.917  1.7245 2.4539  0.5145  2.4539  0.5145  ?       ?       14.917  1.7245 ?       ?      ?              ?         
1 1 1 -18 -3  30 o 6.8819  2.4784 0.5747  0.4369  0.5747  0.4369  ?       ?       6.8819  2.4784 ?       ?      ?              ?         
1 1 1 -18 -3  31 o 8.8982  2.4750 1.0561  0.4562  1.0561  0.4562  ?       ?       8.8982  2.4750 ?       ?      ?              ?         
1 1 1 -18 -3  32 o 6.0979  2.3672 0.4546  0.4137  0.4546  0.4137  ?       ?       6.0979  2.3672 ?       ?      ?              ?         
1 1 1 -18 -2  1  o 11.038  0.8498 1.2240  0.1873  1.1311  0.2630  1.3197  0.2667  10.611  1.2391 11.464  1.1634 -0.8536806     1.699622  
1 1 1 -18 -2  2  o 53.043  1.6137 28.553  1.7118  28.231  2.4116  28.879  2.4303  52.741  2.2862 53.345  2.2779 -0.6040497     3.227315  
1 1 1 -18 -2  3  o 20.245  0.8448 4.0807  0.3405  3.7629  0.4559  4.4816  0.5121  19.362  1.1773 21.128  1.2119 -1.765886      1.689570  
1 1 1 -18 -2  4  f 25.177  1.1756 6.3126  0.5402  6.2110  0.6415  6.5608  1.0020  24.868  1.2897 25.485  1.9659 -0.6176987     2.351191  
1 1 1 -18 -2  5  o 26.391  1.6271 7.0924  0.8424  5.4143  1.1674  8.9150  1.2166  23.082  2.5288 29.700  2.0482 -6.618067      3.254203  
1 1 1 -18 -2  6  o 19.592  0.9060 3.8623  0.3543  3.6580  0.5082  4.0555  0.4942  19.084  1.3314 20.101  1.2293 -1.016884      1.812090  
1 1 1 -18 -2  7  o 34.893  1.5826 0.0000  0.0000  ?       ?       12.251  1.1045  ?       ?      34.893  1.5826 ?              ?         
1 1 1 -18 -2  8  o 62.412  1.8974 39.504  2.3614  37.662  3.1946  41.723  3.5062  60.838  2.6255 63.985  2.7398 -3.146976      3.794751  
1 1 1 -18 -2  9  o 42.166  1.3260 17.942  1.1177  18.031  1.6071  17.858  1.5555  42.262  1.9014 42.070  1.8487 0.1925659      2.651951  
1 1 1 -18 -2  10 o 34.568  1.5443 11.529  1.0272  10.149  1.2618  14.240  1.7685  31.686  1.9911 37.450  2.3611 -5.763910      3.088604  
1 1 1 -18 -2  11 o 29.412  1.3624 8.5476  0.7870  7.7806  1.0053  9.7621  1.2650  27.763  1.8104 31.060  2.0365 -3.296469      2.724831  
1 1 1 -18 -2  12 o 53.721  1.6536 29.306  1.7755  28.407  2.4565  30.289  2.5691  52.865  2.3233 54.577  2.3537 -1.711529      3.307195  
1 1 1 -18 -2  13 o 29.314  1.0554 8.6472  0.6176  8.8203  0.9053  8.4965  0.8447  29.583  1.5300 29.046  1.4541 0.5372391      2.110775  
1 1 1 -18 -2  14 o 25.867  1.0330 6.6701  0.5294  7.2701  0.8184  6.2384  0.6942  26.847  1.5241 24.886  1.3948 1.960468       2.066019  
1 1 1 -18 -2  15 o 6.0872  1.3990 -0.2173 0.2860  -1.0542 0.3787  0.8952  0.4365  2.9940  1.4970 9.1805  2.3639 -6.186476      2.798003  
1 1 1 -18 -2  17 o 15.424  1.0933 2.3781  0.3329  2.2355  0.4320  2.5865  0.5223  14.873  1.4523 15.975  1.6347 -1.102760      2.186653  
1 1 1 -18 -2  18 o 47.522  2.2634 23.785  2.1386  21.686  2.8431  26.519  3.2457  45.183  3.1462 49.862  3.2547 -4.678890      4.526804  
1 1 1 -18 -2  19 o 31.906  1.1254 10.276  0.7153  9.5313  0.9603  11.205  1.0719  30.624  1.5679 33.188  1.6149 -2.563797      2.250839  
1 1 1 -18 -2  20 o 5.6223  2.2335 0.1893  0.3745  0.1893  0.3745  ?       ?       5.6223  2.2335 ?       ?      ?              ?         
1 1 1 -18 -2  22 o 9.1964  1.6810 0.9798  0.3564  1.4022  0.4470  0.2427  0.5906  11.633  1.9214 6.7596  2.7588 4.873447       3.361959  
1 1 1 -18 -2  24 o 14.196  1.8183 0.0000  0.0000  ?       ?       2.1172  0.5163  ?       ?      14.196  1.8183 ?              ?         
1 1 1 -18 -2  25 o 32.787  1.6788 0.0000  0.0000  ?       ?       11.245  1.1009  ?       ?      32.787  1.6788 ?              ?         
1 1 1 -18 -2  27 o 20.467  1.0844 4.4137  0.4405  3.8234  0.5851  5.1867  0.6694  18.897  1.5480 22.037  1.5189 -3.139791      2.168730  
1 1 1 -18 -2  28 o 7.7453  2.5257 -1.3284 0.8055  2.3615  1.6063  -2.5680 0.9310  11.152  4.5503 4.3390  2.1936 6.812547       5.051497  
1 1 1 -18 -2  29 o 10.670  1.4307 1.2391  0.3436  0.1408  0.4500  2.7740  0.5320  5.4215  2.3227 15.918  1.6712 -10.49602      2.861444  
1 1 1 -18 -2  30 o 14.592  1.7482 2.3773  0.5102  2.3773  0.5102  ?       ?       14.592  1.7482 ?       ?      ?              ?         
1 1 1 -18 -2  31 o 10.238  1.8407 1.4181  0.3772  1.2626  0.5068  1.6112  0.5648  9.6088  2.5817 10.867  2.6245 -1.258434      3.681495  
1 1 1 -18 -2  32 o 13.778  1.2919 2.2360  0.3559  2.1806  0.4979  2.2939  0.5090  13.600  1.8304 13.956  1.8236 -0.3568144     2.583787  
1 1 1 -18 -1  1  o 13.006  0.8926 1.6535  0.2284  1.3050  0.2986  2.1448  0.3545  11.397  1.3100 14.616  1.2128 -3.218579      1.785244  
1 1 1 -18 -1  2  o 9.5756  1.8159 0.0000  0.0000  ?       ?       0.9545  0.3352  ?       ?      9.5756  1.8159 ?              ?         
1 1 1 -18 -1  3  o 43.710  1.3539 19.267  1.1834  18.897  1.6593  19.649  1.6883  43.283  1.9169 44.137  1.9126 -0.8543205     2.707808  
1 1 1 -18 -1  4  o 20.527  1.2971 4.2295  0.5325  4.2295  0.5325  ?       ?       20.527  1.2971 ?       ?      ?              ?         
1 1 1 -18 -1  5  o 55.712  2.0996 31.608  2.2125  31.562  2.7202  31.699  3.8032  55.823  2.4365 55.602  3.4200 0.2204666      4.199150  
1 1 1 -18 -1  6  o 14.796  2.1616 2.1518  0.5805  2.7850  1.0633  1.8830  0.6928  16.199  3.3914 13.392  2.6813 2.807600       4.323256  
1 1 1 -18 -1  7  o 55.292  2.0985 31.742  2.2311  28.794  3.5975  33.585  2.8442  53.008  3.3933 57.576  2.4700 -4.567844      4.197051  
1 1 1 -18 -1  8  o 29.044  1.0713 8.4777  0.6209  7.7474  0.8684  9.2417  0.8882  27.759  1.5641 30.328  1.4644 -2.569235      2.142622  
1 1 1 -18 -1  9  o 19.565  1.3752 0.0000  0.0000  ?       ?       3.8448  0.5381  ?       ?      19.565  1.3752 ?              ?         
1 1 1 -18 -1  10 o 69.403  2.6406 48.856  3.3638  47.403  4.0035  52.344  6.2034  68.125  2.9384 70.682  4.3882 -2.557518      5.281168  
1 1 1 -18 -1  11 o 28.346  1.3613 7.8298  0.7491  7.0166  0.9343  9.2942  1.2537  26.379  1.7708 30.314  2.0679 -3.935162      2.722542  
1 1 1 -18 -1  12 o 8.4170  1.6744 0.6942  0.2990  0.4584  0.3900  1.0302  0.4656  6.9587  2.3544 9.8753  2.3815 -2.916621      3.348828  
1 1 1 -18 -1  13 o 71.069  2.1768 51.938  3.0926  50.888  4.2967  53.068  4.4549  70.339  3.0543 71.798  3.1023 -1.459663      4.353518  
1 1 1 -18 -1  14 o 54.598  1.6896 30.381  1.8445  29.766  2.5737  31.030  2.6449  54.034  2.3815 55.162  2.3974 -1.128368      3.379259  
1 1 1 -18 -1  15 o 55.207  1.7154 31.169  1.8938  30.647  2.6583  31.708  2.6987  54.736  2.4283 55.678  2.4235 -0.9425354     3.430721  
1 1 1 -18 -1  16 o 56.275  2.4648 0.0000  0.0000  ?       ?       32.539  2.7741  ?       ?      56.275  2.4648 ?              ?         
1 1 1 -18 -1  17 o 31.332  1.1464 9.8065  0.7135  8.6096  0.9481  11.369  1.0833  29.157  1.6258 33.508  1.6165 -4.350883      2.292712  
1 1 1 -18 -1  19 o 19.444  2.0238 3.8566  0.7291  4.3349  1.3344  3.6531  0.8705  20.104  3.3188 18.784  2.3172 1.320133       4.047667  
1 1 1 -18 -1  20 o 22.499  1.0240 5.0265  0.4552  4.4103  0.5909  5.9265  0.7141  20.848  1.4172 24.151  1.4784 -3.303888      2.047933  
1 1 1 -18 -1  21 o 21.206  1.5314 0.0000  0.0000  ?       ?       4.5807  0.6495  ?       ?      21.206  1.5314 ?              ?         
1 1 1 -18 -1  23 o 13.536  1.7209 2.1871  0.4320  3.1384  0.5844  1.0408  0.6416  17.433  1.6762 9.6390  3.0059 7.793911       3.441721  
1 1 1 -18 -1  25 o 10.107  1.5984 1.0540  0.3391  0.4895  0.4416  1.8649  0.5293  6.9795  2.4940 13.234  1.9997 -6.254583      3.196743  
1 1 1 -18 -1  26 o 16.003  1.6370 2.6018  0.4631  2.3201  0.5314  3.4926  0.9447  14.704  1.8068 17.302  2.7302 -2.597289      3.273964  
1 1 1 -18 -1  27 o 20.377  1.5538 0.0000  0.0000  ?       ?       4.4427  0.6332  ?       ?      20.377  1.5538 ?              ?         
1 1 1 -18 -1  28 o 8.5532  2.5703 0.7787  0.6885  1.2029  1.3699  0.6353  0.7965  9.3492  4.0301 7.7572  3.1911 1.592052       5.140515  
1 1 1 -18 -1  29 o 17.528  1.6940 0.0000  0.0000  ?       ?       3.3695  0.5939  ?       ?      17.528  1.6940 ?              ?         
1 1 1 -18 -1  30 o 5.6257  1.6417 0.0008  0.3404  -0.5408 0.4579  0.6696  0.5089  3.9541  1.9105 7.2972  2.6702 -3.343082      3.283305  
1 1 1 -18 -1  31 f 5.4911  1.7025 0.1778  0.3568  0.3013  0.4329  -0.0839 0.6302  5.6546  2.3423 5.3276  2.4714 0.3269601      3.404974  
1 1 1 -18 -1  32 o 14.567  1.8975 0.0000  0.0000  ?       ?       2.5313  0.5528  ?       ?      14.567  1.8975 ?              ?         
1 1 1 -18 0   1  o 13.115  0.9872 1.6604  0.2508  2.3917  0.3962  1.1716  0.3239  15.435  1.2835 10.795  1.5003 4.639835       1.974455  
1 1 1 -18 0   2  o 28.696  1.0147 8.2652  0.5819  7.8183  0.8116  8.7380  0.8347  27.897  1.4547 29.496  1.4150 -1.598890      2.029380  
1 1 1 -18 0   3  o 30.255  1.0365 9.1678  0.6263  8.6915  0.8581  9.7105  0.9160  29.418  1.4585 31.093  1.4730 -1.675344      2.072927  
1 1 1 -18 0   4  o 67.334  2.0359 45.919  2.7353  43.940  3.7175  48.254  4.0392  65.778  2.8258 68.891  2.9316 -3.112976      4.071756  
1 1 1 -18 0   5  o 38.449  1.2253 14.837  0.9405  15.348  1.3809  14.395  1.2845  39.061  1.7676 37.837  1.6974 1.223244       2.450617  
1 1 1 -18 0   6  o 52.894  2.3448 28.496  2.4777  27.173  3.4079  29.980  3.6088  51.598  3.3023 54.189  3.3298 -2.591042      4.689627  
1 1 1 -18 0   7  o 28.319  1.5365 8.6772  0.7849  6.6035  1.3554  9.7237  0.9628  25.526  2.6549 31.112  1.5474 -5.585598      3.072945  
1 1 1 -18 0   8  o 12.788  1.2410 1.6505  0.3141  1.6840  0.4175  1.6067  0.4767  12.944  1.6126 12.632  1.8869 0.3124046      2.482053  
1 1 1 -18 0   9  o 22.794  1.0262 5.2176  0.4674  4.9485  0.6563  5.4948  0.6659  22.195  1.4785 23.392  1.4234 -1.196920      2.052336  
1 1 1 -18 0   10 o 30.723  1.0978 9.4789  0.6742  9.1006  0.9358  9.8871  0.9721  30.086  1.5552 31.360  1.5499 -1.273705      2.195629  
1 1 1 -18 0   11 o 42.286  1.6220 17.871  1.2851  18.798  2.2784  17.439  1.5564  42.990  2.6499 41.582  1.8714 1.407627       3.244091  
1 1 1 -18 0   12 o 29.818  1.4208 8.8855  0.8380  8.3422  1.0940  9.6572  1.3038  28.743  1.9030 30.892  2.1102 -2.148565      2.841571  
1 1 1 -18 0   13 o 37.609  1.7365 0.0000  0.0000  ?       ?       14.268  1.3062  ?       ?      37.609  1.7365 ?              ?         
1 1 1 -18 0   14 f 18.296  1.0693 3.3595  0.3883  3.9671  0.5676  2.8248  0.5325  19.853  1.4295 16.739  1.5906 3.113228       2.138551  
1 1 1 -18 0   15 o 33.712  1.6219 0.0000  0.0000  ?       ?       11.475  1.0936  ?       ?      33.712  1.6219 ?              ?         
1 1 1 -18 0   16 o 13.055  1.9687 0.0000  0.0000  ?       ?       1.7324  0.5140  ?       ?      13.055  1.9687 ?              ?         
1 1 1 -18 0   17 o 26.602  1.0690 7.0324  0.5636  8.1397  0.8705  6.2328  0.7396  28.371  1.5341 24.834  1.4891 3.536676       2.137967  
1 1 1 -18 0   18 o 22.268  1.5142 0.0000  0.0000  ?       ?       5.0197  0.6744  ?       ?      22.268  1.5142 ?              ?         
1 1 1 -18 0   19 o 47.827  2.3517 24.048  2.2267  21.049  2.9109  28.278  3.4571  44.346  3.2820 51.309  3.3689 -6.963406      4.703302  
1 1 1 -18 0   20 o 28.769  1.1304 8.3815  0.6477  8.8851  0.9704  7.9768  0.8699  29.530  1.6430 28.008  1.5530 1.522360       2.260840  
1 1 1 -18 0   21 o 13.061  2.1450 0.0000  0.0000  ?       ?       1.7681  0.5603  ?       ?      13.061  2.1450 ?              ?         
1 1 1 -18 0   22 o 23.871  1.1263 5.7588  0.5341  6.5960  0.8134  5.1242  0.7081  25.372  1.6028 22.370  1.5828 3.002611       2.252636  
1 1 1 -18 0   23 o 12.158  1.7690 1.2958  0.4024  0.7802  0.4712  2.6842  0.7733  8.4548  2.5642 15.862  2.4377 -7.406840      3.538006  
1 1 1 -18 0   24 o 10.313  2.4782 1.1993  0.5056  1.1993  0.5056  ?       ?       10.313  2.4782 ?       ?      ?              ?         
1 1 1 -18 0   26 o 9.3168  1.9781 1.1292  0.4185  1.3573  0.4903  0.5162  0.8036  10.866  2.3236 7.7674  3.2020 3.098904       3.956264  
1 1 1 -18 0   27 o 3.5575  1.2552 -1.1723 0.3602  -1.1430 0.4814  -1.2095 0.5428  3.4254  1.7099 3.6895  1.8380 -0.2641001     2.510389  
1 1 1 -18 0   28 o 12.051  2.3817 2.2760  0.8016  -0.0072 1.3578  3.4974  0.9932  7.6748  3.5861 16.427  3.1353 -8.751863      4.763470  
1 1 1 -18 0   29 o 9.0530  2.7824 0.0000  0.0000  ?       ?       1.0752  0.5524  ?       ?      9.0530  2.7824 ?              ?         
1 1 1 -18 0   30 o 6.9586  2.6469 0.0000  0.0000  ?       ?       0.5805  0.5102  ?       ?      6.9586  2.6469 ?              ?         
1 1 1 -18 0   31 o 13.943  1.7249 2.3907  0.4598  1.9944  0.5744  3.0981  0.7673  12.430  2.3959 15.457  2.4821 -3.027481      3.449831  
1 1 1 -18 0   32 o 8.5709  1.5271 0.7011  0.3373  -0.1050 0.4250  2.0728  0.5544  4.4449  2.0494 12.697  2.2645 -8.252039      3.054177  
1 1 1 -18 1   1  o 20.005  0.9205 4.0198  0.3675  3.9551  0.5351  4.0775  0.5056  19.850  1.3479 20.160  1.2540 -0.3097839     1.840990  
1 1 1 -18 1   2  o 46.694  1.4392 21.960  1.3435  21.354  1.8664  22.611  1.9353  46.028  2.0275 47.361  2.0432 -1.332565      2.878426  
1 1 1 -18 1   3  f 67.102  2.0283 45.697  2.7214  46.190  3.9011  45.229  3.7983  67.447  2.8920 66.758  2.8449 0.6891022      4.056697  
1 1 1 -18 1   4  o 94.278  2.8637 91.280  5.3899  88.100  7.3599  94.958  7.9154  92.560  3.9757 95.996  4.1228 -3.435539      5.727469  
1 1 1 -18 1   5  o 49.412  1.5269 24.447  1.5016  22.999  2.0065  26.290  2.2638  47.772  2.1001 51.052  2.2171 -3.280762      3.053858  
1 1 1 -18 1   6  o 38.358  1.2459 14.792  0.9555  14.860  1.3689  14.727  1.3345  38.441  1.7805 38.274  1.7433 0.1675301      2.491831  
1 1 1 -18 1   7  o 46.898  2.1280 22.000  1.9783  19.782  2.5954  25.075  3.0561  44.138  2.9401 49.657  3.0772 -5.518833      4.255971  
1 1 1 -18 1   8  o 39.904  1.2986 16.011  1.0351  16.230  1.5058  15.815  1.4253  40.158  1.8748 39.651  1.7974 0.5067368      2.597188  
1 1 1 -18 1   9  o 47.575  1.4815 22.823  1.4096  22.783  2.0009  22.863  1.9862  47.531  2.1048 47.619  2.0855 -0.8761597E-01 2.963037  
1 1 1 -18 1   10 o 16.795  1.1591 2.8187  0.3881  2.5792  0.5260  3.1050  0.5751  16.016  1.6421 17.573  1.6362 -1.557371      2.318120  
1 1 1 -18 1   11 o 55.995  1.7229 31.717  1.9274  30.603  2.6508  32.966  2.8073  54.961  2.4116 57.028  2.4614 -2.066704      3.445853  
1 1 1 -18 1   12 o 27.005  1.3888 7.3785  0.7476  7.5765  1.0254  7.1538  1.0924  27.404  1.8709 26.605  2.0530 0.7993450      2.777583  
1 1 1 -18 1   13 o 43.875  1.4052 19.388  1.2303  18.391  1.6722  20.564  1.8164  42.657  1.9601 45.093  2.0141 -2.436134      2.810414  
1 1 1 -18 1   14 o 51.645  1.6394 26.885  1.6857  24.754  2.2569  29.573  2.5351  49.361  2.2862 53.928  2.3504 -4.567524      3.278868  
1 1 1 -18 1   15 o 17.628  1.1460 3.0151  0.3958  2.3750  0.5081  4.0022  0.6310  15.337  1.6566 19.918  1.5841 -4.580546      2.292098  
1 1 1 -18 1   16 o 45.999  1.4706 21.506  1.3521  20.735  1.8743  22.342  1.9526  45.143  2.0760 46.856  2.0836 -1.713646      2.941227  
1 1 1 -18 1   17 o 38.347  1.3235 14.674  1.0054  12.881  1.3175  17.173  1.5557  35.602  1.8504 41.092  1.8930 -5.490250      2.647098  
1 1 1 -18 1   18 o 82.712  2.6295 73.129  4.3429  70.578  5.9415  76.056  6.3637  81.259  3.6559 84.166  3.7805 -2.906868      5.259048  
1 1 1 -18 1   19 o 20.908  2.2150 4.7092  0.8057  4.6769  1.5063  4.7221  0.9536  20.427  3.8284 21.389  2.2292 -0.9620876     4.430093  
1 1 1 -18 1   20 o 20.276  1.6552 0.0000  0.0000  ?       ?       4.1884  0.6712  ?       ?      20.276  1.6552 ?              ?         
1 1 1 -18 1   21 o 48.785  1.5978 24.738  1.5568  25.337  2.2725  24.208  2.1370  49.303  2.3046 48.268  2.2137 1.034504       3.195553  
1 1 1 -18 1   22 o 21.764  1.1091 4.8140  0.4811  4.4110  0.6493  5.3048  0.7165  20.763  1.5636 22.766  1.5735 -2.003332      2.218268  
1 1 1 -18 1   23 o 14.477  1.6668 1.9475  0.4374  1.5087  0.5113  3.1448  0.8447  11.789  2.2495 17.166  2.4604 -5.377719      3.333681  
1 1 1 -18 1   24 o 17.425  1.5975 3.1475  0.5567  3.1475  0.5567  ?       ?       17.425  1.5975 ?       ?      ?              ?         
1 1 1 -18 1   25 f 15.530  1.2602 2.5316  0.3898  2.4888  0.5264  2.5834  0.5801  15.417  1.7073 15.644  1.8540 -0.2271767     2.520352  
1 1 1 -18 1   26 o 17.273  1.6694 3.5627  0.5020  3.9883  0.6203  2.7552  0.8544  19.441  1.5953 15.104  2.9330 4.337414       3.338824  
1 1 1 -18 1   27 o 21.353  1.2249 4.8234  0.5162  5.9327  0.8091  4.0617  0.6704  23.371  1.7310 19.335  1.7337 4.035728       2.449895  
1 1 1 -18 1   28 o 13.663  2.8119 3.1273  0.8529  2.4066  1.6612  3.3853  0.9940  11.273  4.6182 16.053  3.2093 -4.779946      5.623842  
1 1 1 -18 1   29 o 13.708  1.5687 2.1517  0.4050  1.4460  0.5349  3.0991  0.6198  10.759  2.5263 16.657  1.8605 -5.898681      3.137485  
1 1 1 -18 1   30 o 9.2346  1.7842 1.1454  0.3615  1.4818  0.4802  0.7054  0.5493  11.032  2.2544 7.4370  2.7661 3.595163       3.568427  
1 1 1 -18 1   31 o 6.8587  1.9424 0.4201  0.4114  0.0074  0.5117  1.1747  0.6918  5.1126  2.3189 8.6048  3.1169 -3.492245      3.884878  
1 1 1 -18 2   1  o 36.691  1.1847 13.475  0.8673  12.714  1.1774  14.379  1.2823  35.565  1.6554 37.817  1.6954 -2.251881      2.369494  
1 1 1 -18 2   2  o 63.302  1.9251 40.562  2.4358  39.457  3.3725  41.768  3.5218  62.407  2.7020 64.196  2.7430 -1.789146      3.850294  
1 1 1 -18 2   3  o 78.707  2.3761 63.101  3.7380  61.641  5.1756  64.694  5.4044  77.771  3.3275 79.644  3.3928 -1.873245      4.752195  
1 1 1 -18 2   4  o 52.171  1.5953 27.345  1.6591  28.704  2.4689  26.226  2.2404  53.336  2.3145 51.005  2.1963 2.331188       3.190675  
1 1 1 -18 2   6  o 30.019  1.2316 9.1474  0.7308  7.6830  1.0464  10.542  1.0212  27.636  1.8932 32.402  1.5758 -4.765768      2.463176  
1 1 1 -18 2   7  o 14.736  2.1306 2.7318  0.6911  0.0435  1.1295  4.3405  0.8737  8.7163  3.7052 20.756  2.1048 -12.03993      4.261257  
1 1 1 -18 2   8  o 41.808  1.3505 17.274  1.1169  15.546  1.4541  19.762  1.7442  39.311  1.8494 44.305  1.9685 -4.994030      2.700977  
1 1 1 -18 2   9  o 42.357  1.6653 18.301  1.3550  18.802  1.7082  17.451  2.2251  43.209  1.9767 41.504  2.6806 1.704304       3.330579  
1 1 1 -18 2   10 f 45.953  1.4561 21.290  1.3382  21.102  1.8956  21.477  1.8893  45.749  2.0717 46.158  2.0466 -0.4089279     2.912130  
1 1 1 -18 2   11 o 35.039  1.2324 12.217  0.8588  10.889  1.1462  13.916  1.2966  32.893  1.7423 37.184  1.7435 -4.290836      2.464848  
1 1 1 -18 2   12 o 51.353  2.2482 26.697  2.2858  24.914  2.9899  29.206  3.5458  49.370  3.0281 53.336  3.3240 -3.965645      4.496498  
1 1 1 -18 2   13 o 42.596  1.4125 17.945  1.1888  15.852  1.5418  21.014  1.8667  39.611  1.9462 45.582  2.0477 -5.971798      2.824978  
1 1 1 -18 2   14 o 16.608  1.2445 2.8039  0.4102  3.1240  0.5710  2.4629  0.5895  17.606  1.6217 15.611  1.8881 1.995142       2.488932  
1 1 1 -18 2   15 o 25.687  1.0849 6.6475  0.5571  6.9559  0.7976  6.3537  0.7784  26.271  1.5181 25.104  1.5504 1.167068       2.169858  
1 1 1 -18 2   16 o 25.096  1.5430 0.0000  0.0000  ?       ?       6.3577  0.7745  ?       ?      25.096  1.5430 ?              ?         
1 1 1 -18 2   17 o 48.743  1.5563 24.290  1.5163  24.596  2.1877  24.008  2.1034  49.023  2.2313 48.463  2.1701 0.5598679      3.112554  
1 1 1 -18 2   18 f 30.050  1.1714 8.9271  0.6935  10.524  1.1030  7.8830  0.8918  32.203  1.7126 27.897  1.5985 4.306389       2.342705  
1 1 1 -18 2   19 f 24.463  1.9603 5.5387  0.8404  7.9372  1.7677  4.8383  0.9552  27.265  3.2416 21.660  2.2051 5.605886       3.920506  
1 1 1 -18 2   20 o 46.153  1.5419 21.914  1.4208  20.525  1.9430  23.511  2.0828  44.588  2.1788 47.719  2.1824 -3.130890      3.083845  
1 1 1 -18 2   21 o 11.696  1.6859 1.3552  0.3818  0.9686  0.4793  2.0265  0.6316  9.4388  2.4991 13.953  2.2633 -4.514566      3.371707  
1 1 1 -18 2   22 o 16.488  1.6668 2.7902  0.5496  2.7902  0.5496  ?       ?       16.488  1.6668 ?       ?      ?              ?         
1 1 1 -18 2   23 o 46.848  2.2461 24.400  2.1034  25.228  3.0311  23.631  2.9214  47.603  3.1837 46.092  3.1690 1.510078       4.492105  
1 1 1 -18 2   24 o 15.062  1.4789 2.4587  0.4191  3.2319  0.6043  1.7425  0.5816  17.606  1.7163 12.518  2.4090 5.087321       2.957874  
1 1 1 -18 2   25 o 13.208  2.1258 1.8722  0.5616  1.8722  0.5616  ?       ?       13.208  2.1258 ?       ?      ?              ?         
1 1 1 -18 2   26 o 12.416  1.6041 1.9145  0.5208  3.9825  0.7056  -0.5610 0.7720  19.245  1.8332 5.5875  2.6328 13.65736       3.208151  
1 1 1 -18 2   27 o 8.3911  1.5874 0.6713  0.3918  1.7395  0.5350  -0.5638 0.5753  12.171  2.2822 4.6109  2.2070 7.560326       3.174729  
1 1 1 -18 2   28 o 9.8299  2.8214 1.4581  0.8271  1.4538  1.6531  1.4595  0.9552  9.7091  4.2977 9.9506  3.6568 -0.2415314     5.642896  
1 1 1 -18 2   29 o 13.739  1.4626 2.1538  0.4010  1.9839  0.5477  2.3501  0.5887  13.145  2.0832 14.333  2.0536 -1.187819      2.925248  
1 1 1 -18 2   30 o 10.698  2.7189 0.0000  0.0000  ?       ?       1.5144  0.5831  ?       ?      10.698  2.7189 ?              ?         
1 1 1 -18 2   31 o 7.5452  2.0574 0.6930  0.4264  0.4047  0.5246  1.2546  0.7322  6.2235  2.5781 8.8670  3.2070 -2.643545      4.114783  
1 1 1 -18 2   32 o 5.4333  2.0267 0.3345  0.2953  0.3345  0.2953  ?       ?       5.4333  2.0267 ?       ?      ?              ?         
1 1 1 -18 3   1  o 77.547  2.3442 61.315  3.6357  61.169  5.1450  61.461  5.1383  77.452  3.3215 77.642  3.3090 -0.1901703     4.688448  
1 1 1 -18 3   2  o 13.431  1.6698 1.8125  0.4485  1.8125  0.4485  ?       ?       13.431  1.6698 ?       ?      ?              ?         
1 1 1 -18 3   3  o 77.940  2.3538 61.678  3.6622  59.397  4.9956  64.328  5.3843  76.411  3.2689 79.470  3.3877 -3.058678      4.707658  
1 1 1 -18 3   4  o 102.742 3.1232 108.526 6.4067  104.755 8.7568  112.869 9.3979  100.879 4.3403 104.606 4.4920 -3.727608      6.246301  
1 1 1 -18 3   5  f 26.794  1.0433 7.1123  0.5554  6.4061  0.7358  8.0470  0.8465  25.269  1.4560 28.319  1.4946 -3.049488      2.086585  
1 1 1 -18 3   6  o 37.725  1.7388 0.0000  0.0000  ?       ?       14.298  1.3119  ?       ?      37.725  1.7388 ?              ?         
1 1 1 -18 3   7  o 53.456  2.3898 27.922  2.4672  33.643  4.1953  24.897  3.0505  57.390  3.6550 49.522  3.0799 7.868690       4.779679  
1 1 1 -18 3   8  o 70.581  2.1475 50.466  3.0250  52.425  4.4554  48.791  4.1204  71.826  3.1015 69.337  2.9712 2.488335       4.295087  
1 1 1 -18 3   9  o 57.657  2.5249 33.618  2.9116  33.618  2.9116  ?       ?       57.657  2.5249 ?       ?      ?              ?         
1 1 1 -18 3   10 o 20.759  1.1519 4.2340  0.4717  3.4098  0.6207  5.3611  0.7258  18.417  1.6851 23.101  1.5710 -4.683981      2.303797  
1 1 1 -18 3   11 o 44.478  1.9975 0.0000  0.0000  ?       ?       19.945  1.7769  ?       ?      44.478  1.9975 ?              ?         
1 1 1 -18 3   12 o 36.000  1.6918 12.333  1.1572  10.763  1.3982  15.748  2.0621  32.631  2.1424 39.368  2.6190 -6.737579      3.383661  
1 1 1 -18 3   13 o 17.303  1.8160 0.0000  0.0000  ?       ?       3.0205  0.6285  ?       ?      17.303  1.8160 ?              ?         
1 1 1 -18 3   14 o 67.266  2.0729 46.208  2.7809  44.036  3.7650  48.816  4.1252  65.568  2.8711 68.965  2.9908 -3.396713      4.145838  
1 1 1 -18 3   15 o 19.186  1.6567 3.7154  0.6357  3.7154  0.6357  ?       ?       19.186  1.6567 ?       ?      ?              ?         
1 1 1 -18 3   16 o 35.691  1.2627 12.901  0.9011  12.807  1.2862  12.991  1.2627  35.558  1.8086 35.823  1.7625 -0.2654686     2.525367  
1 1 1 -18 3   17 o 30.392  1.6513 0.0000  0.0000  ?       ?       9.3551  1.0037  ?       ?      30.392  1.6513 ?              ?         
1 1 1 -18 3   18 o 30.102  1.6573 9.1878  0.9978  9.1878  0.9978  ?       ?       30.102  1.6573 ?       ?      ?              ?         
1 1 1 -18 3   19 o 25.227  2.1357 7.1240  1.0061  5.1586  1.5748  8.4793  1.3078  21.812  3.6100 28.641  2.2831 -6.828377      4.271365  
1 1 1 -18 3   21 f 51.736  1.6992 27.380  1.7339  24.452  2.2369  31.788  2.7444  48.434  2.3092 55.038  2.4932 -6.604218      3.398320  
1 1 1 -18 3   22 o 40.652  1.4200 17.037  1.1502  15.571  1.5490  18.839  1.7171  38.723  2.0001 42.580  2.0163 -3.856892      2.840062  
1 1 1 -18 3   23 o 40.033  1.9453 17.088  1.5404  19.774  2.4066  15.224  2.0049  42.557  2.8276 37.510  2.6725 5.047333       3.890654  
1 1 1 -18 3   24 o 8.7822  1.7410 0.5824  0.3962  -0.2058 0.5126  1.7520  0.6245  5.1216  2.3222 12.443  2.5945 -7.321086      3.481963  
1 1 1 -18 3   25 f 5.2750  1.6450 -0.3276 0.3898  0.2836  0.5101  -1.1856 0.6044  6.4187  2.5851 4.1314  2.0351 2.287324       3.290076  
1 1 1 -18 3   26 o 4.3237  2.1158 0.0000  0.0000  ?       ?       -0.9811 0.6136  ?       ?      4.3237  2.1158 ?              ?         
1 1 1 -18 3   27 o 10.205  2.6777 1.3058  0.5534  1.3058  0.5534  ?       ?       10.205  2.6777 ?       ?      ?              ?         
1 1 1 -18 3   28 o 14.624  1.8655 2.7075  0.4054  2.7745  0.4518  2.4300  0.9189  16.172  1.3969 13.076  3.4596 3.095812       3.730994  
1 1 1 -18 3   29 o 12.351  1.2041 1.6028  0.2974  1.6028  0.2974  ?       ?       12.351  1.2041 ?       ?      ?              ?         
1 1 1 -18 3   30 o 4.9942  1.9579 0.2220  0.2844  0.2220  0.2844  ?       ?       4.9942  1.9579 ?       ?      ?              ?         
1 1 1 -18 3   31 o 9.8325  2.0761 1.4769  0.4645  1.6991  0.5684  1.0303  0.8060  11.427  2.5522 8.2383  3.2753 3.188304       4.152274  
1 1 1 -18 3   32 o 9.2481  1.6843 1.0367  0.2696  0.9496  0.3025  1.3736  0.5947  8.9617  1.7500 9.5346  2.8784 -0.5729589     3.368650  
1 1 1 -18 4   1  o 70.471  2.1314 50.407  3.0029  49.446  4.1766  51.434  4.3207  69.785  2.9925 71.158  3.0360 -1.373329      4.262881  
1 1 1 -18 4   2  o 106.941 3.2578 118.259 6.9670  119.322 9.9478  117.236 9.7604  107.394 4.6315 106.488 4.5829 0.9057922      6.515621  
1 1 1 -18 4   3  o 51.904  1.6010 26.977  1.6531  28.775  2.4973  25.574  2.2056  53.421  2.3374 50.388  2.1886 3.033379       3.202091  
1 1 1 -18 4   4  o 56.656  1.7341 32.002  1.9488  29.589  2.5640  35.303  2.9988  54.174  2.3665 59.138  2.5354 -4.964645      3.468201  
1 1 1 -18 4   5  o 32.905  1.1684 10.772  0.7638  11.695  1.1645  10.076  1.0118  34.126  1.7062 31.684  1.5967 2.441797       2.336772  
1 1 1 -18 4   6  o 60.666  2.3297 37.186  2.6101  37.943  4.7165  36.851  3.1337  60.926  3.8706 60.405  2.5938 0.5210037      4.659379  
1 1 1 -18 4   7  f 10.510  2.4492 1.1168  0.6557  -0.4818 1.3368  1.6233  0.7525  8.6131  3.8330 12.407  3.0500 -3.793861      4.898403  
1 1 1 -18 4   8  o 98.243  3.7836 98.727  6.7532  106.818 12.683  95.525  7.9784  100.099 6.3350 96.388  4.1387 3.711830       7.567130  
1 1 1 -18 4   9  f 42.321  1.6939 18.206  1.3691  18.491  1.7082  17.693  2.2897  42.853  1.9930 41.790  2.7395 1.063175       3.387774  
1 1 1 -18 4   10 o 13.887  1.6346 2.0366  0.4250  2.8679  0.6094  1.2495  0.5930  16.884  1.8047 10.891  2.7261 5.993036       3.269300  
1 1 1 -18 4   11 o 35.845  1.2722 12.940  0.9100  12.833  1.3297  13.034  1.2480  35.698  1.8624 35.992  1.7338 -0.2947998     2.544489  
1 1 1 -18 4   12 o 7.5105  2.1035 -0.0554 0.4710  -0.4653 0.5620  0.9117  0.8633  5.0640  2.3432 9.9570  3.4940 -4.893060      4.206995  
1 1 1 -18 4   13 o 28.311  1.1830 7.6062  0.6499  5.8651  0.8155  10.638  1.0761  24.126  1.6900 32.497  1.6557 -8.371309      2.365925  
1 1 1 -18 4   14 o 18.160  1.7047 3.3264  0.6192  3.3264  0.6192  ?       ?       18.160  1.7047 ?       ?      ?              ?         
1 1 1 -18 4   15 o 44.250  1.4546 19.864  1.2859  19.868  1.8627  19.861  1.7774  44.239  2.1053 44.261  2.0079 -0.2267075E-01 2.909299  
1 1 1 -18 4   16 o 29.837  1.7569 9.0128  1.0484  9.0128  1.0484  ?       ?       29.837  1.7569 ?       ?      ?              ?         
1 1 1 -18 4   17 o 64.697  2.0338 43.399  2.6277  41.705  3.5981  45.336  3.8468  63.379  2.8385 66.015  2.9135 -2.636730      4.067681  
1 1 1 -18 4   18 o 18.196  1.7916 0.0000  0.0000  ?       ?       3.3664  0.6520  ?       ?      18.196  1.7916 ?              ?         
1 1 1 -18 4   19 o 37.700  2.1509 15.227  1.6010  13.594  2.3671  16.604  2.1735  35.610  3.3237 39.791  2.7311 -4.181271      4.301855  
1 1 1 -18 4   20 o 73.515  2.3862 58.319  3.5051  56.408  4.8285  60.448  5.0962  72.302  3.3391 74.729  3.4098 -2.427071      4.772460  
1 1 1 -18 4   21 o 39.790  1.4104 16.196  1.1177  14.643  1.5042  18.112  1.6702  37.676  1.9963 41.904  1.9929 -4.228188      2.820795  
1 1 1 -18 4   22 o 44.057  1.5099 20.273  1.3293  20.185  1.9173  20.355  1.8447  43.923  2.1826 44.191  2.0871 -0.2688560     3.019894  
1 1 1 -18 4   23 o 11.997  2.1975 1.5607  0.5204  1.2279  0.6499  2.1557  0.8689  10.378  2.9759 13.617  3.2343 -3.239141      4.395090  
1 1 1 -18 4   24 o 7.3926  2.7829 0.5149  0.5593  0.5149  0.5593  ?       ?       7.3926  2.7829 ?       ?      ?              ?         
1 1 1 -18 4   25 o 23.948  1.6992 0.0000  0.0000  ?       ?       6.0091  0.8139  ?       ?      23.948  1.6992 ?              ?         
1 1 1 -18 4   27 o 10.918  1.5986 1.5776  0.2654  1.6901  0.2930  1.0635  0.6265  12.764  1.1479 9.0728  2.9841 3.690788       3.197236  
1 1 1 -18 4   28 o 8.9207  2.0188 0.5366  0.2839  0.3536  0.2997  2.1323  0.8850  5.7579  2.0549 12.083  3.4755 -6.325586      4.037509  
1 1 1 -18 4   29 o 6.8226  1.4321 0.6443  0.2416  0.8210  0.2632  -0.2997 0.6086  8.5699  1.5954 5.0753  2.3787 3.494602       2.864200  
1 1 1 -18 4   30 o 4.4292  2.1585 0.0000  0.0000  ?       ?       -0.7551 0.6179  ?       ?      4.4292  2.1585 ?              ?         
1 1 1 -18 4   31 o 4.5234  1.9704 0.0499  0.3340  0.0499  0.3340  ?       ?       4.5234  1.9704 ?       ?      ?              ?         
1 1 1 -18 4   32 o 4.2282  1.4088 -0.1549 0.2709  -0.0945 0.3087  -0.3573 0.5650  3.8710  1.7690 4.5855  2.1929 -0.7144322     2.817505  
1 1 1 -18 5   1  o 45.202  1.4301 20.571  1.2928  20.400  1.8308  20.742  1.8257  45.012  2.0336 45.391  2.0111 -0.3786011     2.860112  
1 1 1 -18 5   2  o 82.795  2.4994 69.862  4.1379  70.593  5.9216  69.166  5.7845  83.207  3.5584 82.383  3.5107 0.8241119      4.998717  
1 1 1 -18 5   3  o 35.549  1.2191 12.518  0.8576  13.866  1.3352  11.571  1.1189  37.150  1.7970 33.949  1.6479 3.200722       2.438222  
1 1 1 -18 5   4  o 48.077  1.5033 22.986  1.4314  25.192  2.2178  21.412  1.8740  50.017  2.2170 46.138  2.0309 3.879112       3.006584  
1 1 1 -18 5   5  o 44.551  1.4225 19.947  1.2664  20.296  1.8362  19.630  1.7488  44.918  2.0439 44.183  1.9791 0.7351151      2.845030  
1 1 1 -18 5   6  o 40.629  1.3391 16.566  1.0872  15.799  1.5037  17.407  1.5738  39.644  1.8965 41.614  1.8909 -1.969551      2.678103  
1 1 1 -18 5   7  o 37.775  2.0213 13.879  1.4930  10.674  1.9193  18.790  2.3760  32.454  2.9571 43.097  2.7566 -10.64319      4.042626  
1 1 1 -18 5   8  o 64.985  1.9877 42.760  2.5821  43.358  3.7205  42.205  3.5866  65.413  2.8439 64.557  2.7778 0.8557968      3.975417  
1 1 1 -18 5   9  o 50.347  1.6043 25.581  1.6151  25.208  2.2941  25.947  2.2742  49.978  2.2951 50.716  2.2421 -0.7377968     3.208503  
1 1 1 -18 5   10 o 65.881  2.0268 44.002  2.6684  42.407  3.6848  45.760  3.8693  64.633  2.8505 67.129  2.8820 -2.495537      4.053558  
1 1 1 -18 5   11 o 63.783  1.9719 41.158  2.5087  38.976  3.3982  43.771  3.7191  61.950  2.7427 65.616  2.8339 -3.666271      3.943795  
1 1 1 -18 5   12 f 74.155  3.2842 57.110  4.8207  53.103  6.3010  62.768  7.4862  71.226  4.4233 77.085  4.8558 -5.858841      6.568409  
1 1 1 -18 5   13 o 57.932  1.8184 34.117  2.1053  32.817  2.9105  35.544  3.0491  56.780  2.5630 59.084  2.5803 -2.304638      3.636855  
1 1 1 -18 5   14 o 25.973  1.6861 0.0000  0.0000  ?       ?       6.8040  0.8759  ?       ?      25.973  1.6861 ?              ?         
1 1 1 -18 5   15 f 85.204  2.6708 76.131  4.5462  73.815  6.2523  78.729  6.6223  83.885  3.7267 86.522  3.8269 -2.637192      5.341696  
1 1 1 -18 5   16 o 55.629  1.7701 31.460  1.9547  34.073  2.9907  29.511  2.5828  57.573  2.5973 53.685  2.4055 3.888573       3.540102  
1 1 1 -18 5   17 f 16.863  1.4040 2.9316  0.4670  3.3940  0.6499  2.4381  0.6714  18.285  1.7770 15.441  2.1742 2.844456       2.808008  
1 1 1 -18 5   18 o 30.674  1.2627 9.3576  0.7612  10.741  1.2214  8.4792  0.9733  32.456  1.8816 28.893  1.6843 3.563583       2.525317  
1 1 1 -18 5   19 o 58.512  2.8423 37.832  3.3164  38.459  4.8915  37.298  4.5115  58.757  4.1625 58.267  3.8715 0.4906044      5.684577  
1 1 1 -18 5   20 o 17.328  1.4444 3.1004  0.4992  3.3709  0.7082  2.8333  0.7038  18.102  1.9560 16.554  2.1257 1.548119       2.888711  
1 1 1 -18 5   22 o 10.239  1.4836 1.0711  0.3038  1.0711  0.3038  ?       ?       10.239  1.4836 ?       ?      ?              ?         
1 1 1 -18 5   23 o 18.117  1.4867 3.3740  0.5387  3.3740  0.5387  ?       ?       18.117  1.4867 ?       ?      ?              ?         
1 1 1 -18 5   24 o 11.651  1.5474 1.6193  0.2702  1.7052  0.3008  1.2607  0.6147  12.920  1.1643 10.381  2.8674 2.538098       3.094807  
1 1 1 -18 5   25 o 8.0399  2.9965 0.0000  0.0000  ?       ?       0.6670  0.6453  ?       ?      8.0399  2.9965 ?              ?         
1 1 1 -18 5   26 f 9.9599  1.3443 1.0382  0.2678  1.0382  0.2678  ?       ?       9.9599  1.3443 ?       ?      ?              ?         
1 1 1 -18 5   27 o 10.649  1.5816 1.5509  0.2971  1.8076  0.3444  0.8051  0.5870  13.146  1.3100 8.1511  2.8791 4.994757       3.163159  
1 1 1 -18 5   28 o 10.241  1.4755 1.1252  0.3022  1.1252  0.3022  ?       ?       10.241  1.4755 ?       ?      ?              ?         
1 1 1 -18 5   29 o 3.4132  1.6064 -0.2494 0.2859  -0.2494 0.2859  ?       ?       3.4132  1.6064 ?       ?      ?              ?         
1 1 1 -18 5   30 o 8.1135  1.9913 0.7543  0.2929  0.6938  0.3105  1.2424  0.8818  7.5476  2.0175 8.6793  3.4337 -1.131655      3.982573  
1 1 1 -18 5   31 o 12.118  1.4448 1.6200  0.3502  1.6200  0.3502  ?       ?       12.118  1.4448 ?       ?      ?              ?         
1 1 1 -18 6   1  o 34.559  1.2174 11.999  0.8407  11.328  1.1792  12.693  1.1989  33.573  1.7562 35.545  1.6864 -1.972702      2.434789  
1 1 1 -18 6   2  o 40.289  1.3297 16.255  1.0692  15.259  1.4574  17.416  1.5735  38.959  1.8705 41.619  1.8904 -2.659801      2.659352  
1 1 1 -18 6   3  o 18.917  1.1930 3.5814  0.4484  4.1918  0.6542  3.0406  0.6157  20.436  1.6005 17.398  1.7695 3.037930       2.385977  
1 1 1 -18 6   4  o 41.248  1.3637 16.937  1.1166  18.442  1.7097  15.817  1.4745  42.822  1.9963 39.674  1.8583 3.148628       2.727316  
1 1 1 -18 6   5  o 52.499  1.6527 27.475  1.7241  25.210  2.2852  30.469  2.6269  50.023  2.2842 54.975  2.3891 -4.952206      3.305383  
1 1 1 -18 6   6  o 56.642  1.7494 32.236  1.9747  33.932  2.9457  30.852  2.6612  57.975  2.5405 55.308  2.4058 2.666222       3.498896  
1 1 1 -18 6   7  o 60.348  2.6905 37.061  3.2272  38.863  4.8867  35.668  4.2977  61.584  3.9675 59.113  3.6352 2.471123       5.381085  
1 1 1 -18 6   8  o 65.127  1.9983 42.974  2.6022  43.372  3.7282  42.597  3.6336  65.413  2.8498 64.840  2.8020 0.5727615      3.996551  
1 1 1 -18 6   9  o 30.531  1.2408 9.3166  0.7521  9.8182  1.1465  8.9377  0.9964  31.240  1.8350 29.822  1.6706 1.418453       2.481536  
1 1 1 -18 6   10 o 92.239  2.8191 87.656  5.2003  86.832  7.3051  88.503  7.4047  91.805  3.9786 92.673  3.9951 -0.8678055     5.638253  
1 1 1 -18 6   11 o 45.390  1.5105 20.764  1.3664  21.267  2.0298  20.348  1.8477  45.875  2.2123 44.904  2.0574 0.9715118      3.021080  
1 1 1 -18 6   12 o 60.227  2.6564 37.521  3.1984  38.589  4.6027  36.523  4.4478  61.048  3.7697 59.406  3.7436 1.642151       5.312731  
1 1 1 -18 6   13 o 32.354  1.2780 10.313  0.8133  11.941  1.3017  9.2715  1.0415  34.383  1.8930 30.324  1.7173 4.059372       2.555915  
1 1 1 -18 6   14 o 78.782  2.4410 64.367  3.8450  65.088  5.5170  63.687  5.3617  79.185  3.4837 78.379  3.4203 0.8052292      4.882063  
1 1 1 -18 6   15 o 61.498  1.9288 38.832  2.3703  39.437  3.4333  38.282  3.2765  61.928  2.7720 61.067  2.6827 0.8603058      3.857584  
1 1 1 -18 6   16 o 63.805  2.0176 42.164  2.5745  41.673  3.6429  42.654  3.6390  63.419  2.8721 64.190  2.8345 -0.7715340     4.035266  
1 1 1 -18 6   17 o 49.820  1.6234 25.450  1.6167  25.500  2.3250  25.403  2.2497  49.848  2.3321 49.792  2.2591 0.5543137E-01  3.246854  
1 1 1 -18 6   18 o 25.487  1.0769 6.0759  0.5051  5.3770  0.5930  7.9249  0.9645  23.074  1.2849 27.901  1.7284 -4.827211      2.153708  
1 1 1 -18 6   19 o 20.341  1.5613 4.6677  0.5631  5.3934  0.6934  3.2626  0.9649  23.051  1.5041 17.631  2.7365 5.420837       3.122596  
1 1 1 -18 6   20 o 5.2835  2.4717 0.0000  0.0000  ?       ?       -0.5612 0.6475  ?       ?      5.2835  2.4717 ?              ?         
1 1 1 -18 6   21 o 7.8175  1.7934 0.6523  0.2746  0.6523  0.2746  ?       ?       7.8175  1.7934 ?       ?      ?              ?         
1 1 1 -18 6   22 o 26.756  1.6265 7.3414  0.8475  6.6874  1.0650  8.4712  1.3998  25.288  2.1056 28.224  2.4797 -2.935877      3.253096  
1 1 1 -18 6   23 o 14.579  1.4394 2.4204  0.3542  2.6333  0.4231  1.9219  0.6474  16.040  1.3188 13.118  2.5589 2.921876       2.878722  
1 1 1 -18 6   24 o 24.818  1.1413 6.4748  0.5539  8.1100  0.7923  4.9118  0.7746  28.029  1.4134 21.608  1.7925 6.420574       2.282683  
1 1 1 -18 6   25 o 7.3165  3.2331 0.0000  0.0000  ?       ?       0.1152  0.9302  ?       ?      7.3165  3.2331 ?              ?         
1 1 1 -18 6   26 f 18.898  1.1828 3.7083  0.4470  3.7083  0.4470  ?       ?       18.898  1.1828 ?       ?      ?              ?         
1 1 1 -18 6   27 o 20.684  1.7945 5.3349  0.6537  6.6729  0.8625  3.5289  1.0020  24.813  1.7379 16.556  3.1400 8.257072       3.588917  
1 1 1 -18 6   28 o 22.067  1.3316 5.1590  0.5877  5.1590  0.5877  ?       ?       22.067  1.3316 ?       ?      ?              ?         
1 1 1 -18 6   30 o 4.0663  1.4562 -1.6084 0.4998  -1.7306 0.6118  -1.3635 0.8665  3.4707  1.7575 4.6618  2.3224 -1.191116      2.912413  
1 1 1 -18 6   31 o 7.0100  2.3217 0.6575  0.3792  0.6575  0.3792  ?       ?       7.0100  2.3217 ?       ?      ?              ?         
1 1 1 -18 7   1  o 18.499  1.0782 3.4285  0.3989  3.4285  0.3989  ?       ?       18.499  1.0782 ?       ?      ?              ?         
1 1 1 -18 7   2  o 51.349  1.5701 26.558  1.6121  27.363  2.3054  25.788  2.2551  52.112  2.2120 50.586  2.2290 1.525436       3.140277  
1 1 1 -18 7   3  o 40.565  1.2801 16.426  1.0292  15.762  1.3554  17.329  1.5815  39.615  1.7108 41.516  1.9047 -1.901340      2.560177  
1 1 1 -18 7   4  f 23.581  1.0431 5.6177  0.4654  5.7029  0.5744  5.4549  0.7942  23.855  1.2039 23.306  1.7038 0.5494289      2.086171  
1 1 1 -18 7   5  o 34.477  1.1741 11.888  0.8065  13.469  1.1785  10.495  1.1060  36.629  1.6086 32.325  1.7107 4.304241       2.348226  
1 1 1 -18 7   6  o 49.993  1.9114 24.930  1.7902  26.269  3.1763  24.306  2.1672  50.870  3.1220 49.116  2.2062 1.753757       3.822869  
1 1 1 -18 7   7  o 60.894  3.7600 0.0000  0.0000  ?       ?       37.943  4.5793  ?       ?      60.894  3.7600 ?              ?         
1 1 1 -18 7   8  o 73.005  2.7315 54.754  3.7738  54.434  6.4607  54.920  4.6494  72.539  4.4533 73.471  3.1641 -0.9322357     5.462926  
1 1 1 -18 7   9  o 64.751  2.4252 42.939  2.9803  42.485  5.0690  43.179  3.6843  64.268  3.9437 65.234  2.8239 -0.9662552     4.850464  
1 1 1 -18 7   10 o 44.520  1.4072 19.794  1.2470  22.059  1.8760  18.001  1.6692  46.778  2.0053 42.262  1.9748 4.515953       2.814406  
1 1 1 -18 7   11 o 32.044  1.6882 10.422  1.0740  10.569  1.4409  10.238  1.6112  32.326  2.2287 31.763  2.5362 0.5627251      3.376334  
1 1 1 -18 7   12 o 32.668  1.4881 11.330  0.8976  12.422  1.1110  9.2780  1.5232  35.129  1.5813 30.208  2.5212 4.921165       2.976120  
1 1 1 -18 7   13 o 53.967  1.6641 29.358  1.7818  27.831  2.3520  31.416  2.7297  52.371  2.2455 55.563  2.4564 -3.192467      3.328131  
1 1 1 -18 7   14 o 29.599  1.1482 8.8585  0.6723  10.596  0.9677  7.2374  0.9346  32.432  1.4919 26.766  1.7459 5.665201       2.296457  
1 1 1 -18 7   15 o 64.188  1.9851 42.473  2.5482  42.954  3.5978  41.989  3.6096  64.568  2.7861 63.809  2.8285 0.7584152      3.970181  
1 1 1 -18 7   16 o 34.094  1.1908 11.823  0.8085  12.469  1.1144  11.106  1.1747  35.105  1.5873 33.084  1.7754 2.021111       2.381503  
1 1 1 -18 7   17 o 14.071  1.2754 1.8179  0.2799  1.7132  0.3068  2.3381  0.6835  13.043  1.1760 15.098  2.2636 -2.054185      2.550819  
1 1 1 -18 7   18 f 23.686  1.3466 4.7228  0.5106  4.1493  0.5590  7.6112  1.2546  20.246  1.3806 27.126  2.3125 -6.879614      2.693239  
1 1 1 -18 7   19 o 21.937  1.1751 5.2162  0.4823  6.4108  0.6350  3.5877  0.7415  25.183  1.2608 18.691  1.9835 6.491711       2.350281  
1 1 1 -18 7   20 o 16.905  1.2206 2.8916  0.4127  2.8916  0.4127  ?       ?       16.905  1.2206 ?       ?      ?              ?         
1 1 1 -18 7   21 o 45.559  1.4923 21.416  1.3520  23.858  2.0499  19.536  1.7987  47.803  2.1441 43.315  2.0763 4.488365       2.984651  
1 1 1 -18 7   22 o 10.529  2.2816 0.7912  0.5677  0.0513  0.6808  2.4801  1.0287  6.5879  2.8405 14.470  3.5714 -7.882532      4.563220  
1 1 1 -18 7   23 o 23.828  1.1073 5.9838  0.5091  6.3254  0.6527  5.4529  0.8136  24.835  1.3140 22.821  1.7826 2.014099       2.214591  
1 1 1 -18 7   24 o 19.374  1.1917 3.8399  0.4617  3.8399  0.4617  ?       ?       19.374  1.1917 ?       ?      ?              ?         
1 1 1 -18 7   25 o 24.079  1.1798 6.3332  0.5406  6.7981  0.6862  5.5729  0.8776  25.534  1.3437 22.623  1.9396 2.911072       2.359535  
1 1 1 -18 7   26 o 17.863  1.2187 3.3310  0.4354  3.3310  0.4354  ?       ?       17.863  1.2187 ?       ?      ?              ?         
1 1 1 -18 7   27 o 17.104  1.8644 3.6921  0.4918  3.8306  0.5616  3.2360  1.0190  18.933  1.4831 15.274  3.4212 3.659809       3.728874  
1 1 1 -18 7   28 o 6.9137  1.2753 0.6038  0.2809  1.0474  0.3099  -1.4373 0.6648  9.8158  1.5785 4.0116  2.0034 5.804214       2.550587  
1 1 1 -18 7   29 o 17.740  1.3109 3.7981  0.4094  4.2485  0.5000  2.8823  0.7129  20.017  1.2489 15.464  2.3052 4.553697       2.621774  
1 1 1 -18 7   30 o 10.380  2.1396 1.5072  0.4911  2.2429  0.7577  0.9742  0.6449  12.547  3.0456 8.2133  3.0059 4.334075       4.279143  
1 1 1 -18 7   31 o 10.060  1.8914 1.2200  0.3666  1.2200  0.3666  ?       ?       10.060  1.8914 ?       ?      ?              ?         
1 1 1 -18 8   1  f 19.536  1.0707 3.8239  0.4184  3.8239  0.4184  ?       ?       19.536  1.0707 ?       ?      ?              ?         
1 1 1 -18 8   2  o 56.042  1.6999 31.597  1.8988  30.498  2.5637  32.932  2.8261  54.982  2.3314 57.103  2.4746 -2.120502      3.399824  
1 1 1 -18 8   3  o 54.555  1.6629 30.023  1.8142  30.539  2.5696  29.511  2.5618  55.025  2.3350 54.084  2.3683 0.9415054      3.325818  
1 1 1 -18 8   4  o 60.995  1.8454 37.604  2.2509  37.697  3.1597  37.508  3.2072  61.077  2.5866 60.913  2.6327 0.1646423      3.690743  
1 1 1 -18 8   5  o 102.212 3.8937 108.501 7.3892  112.385 13.223  106.738 8.9103  102.658 6.4404 101.765 4.3779 0.8938065      7.787460  
1 1 1 -18 8   6  f 50.698  2.2057 25.431  2.1984  29.908  3.5281  22.590  2.8108  54.214  3.2539 47.183  2.9787 7.030746       4.411358  
1 1 1 -18 8   7  o 57.438  1.7610 33.057  2.0118  36.095  3.0463  30.707  2.6793  59.744  2.5494 55.132  2.4299 4.611423       3.521911  
1 1 1 -18 8   8  o 79.383  2.9423 66.005  4.5157  69.505  5.7958  60.598  7.2038  82.450  3.5148 76.315  4.7197 6.134338       5.884680  
1 1 1 -18 8   9  f 27.958  1.1064 7.7436  0.5974  7.4481  0.7463  8.2705  0.9966  27.241  1.3698 28.674  1.7378 -1.432846      2.212772  
1 1 1 -18 8   10 o 9.5583  3.1525 0.0000  0.0000  ?       ?       0.8952  0.6993  ?       ?      9.5583  3.1525 ?              ?         
1 1 1 -18 8   11 o 48.141  2.1843 23.630  2.0986  25.373  3.0908  22.138  2.8584  49.776  3.1047 46.505  3.0732 3.270428       4.368532  
1 1 1 -18 8   12 o 58.992  1.8110 35.417  2.1347  34.946  2.9477  35.936  3.0956  58.599  2.5151 59.385  2.6064 -0.7859917     3.622072  
1 1 1 -18 8   13 o 44.501  1.4155 20.011  1.2585  21.309  1.8224  18.828  1.7400  45.882  1.9860 43.120  2.0176 2.761974       2.831039  
1 1 1 -18 8   14 o 14.848  1.1467 2.2153  0.3405  2.2153  0.3405  ?       ?       14.848  1.1467 ?       ?      ?              ?         
1 1 1 -18 8   15 f 24.951  1.0874 6.3564  0.5229  6.5602  0.6631  6.0212  0.8504  25.521  1.2991 24.381  1.7441 1.140505       2.174743  
1 1 1 -18 8   16 o 32.096  1.1789 10.436  0.7523  12.003  1.0845  8.9821  1.0444  34.441  1.5743 29.751  1.7552 4.690268       2.357815  
1 1 1 -18 8   17 o 31.187  1.4781 9.8477  0.9220  9.8477  0.9220  ?       ?       31.187  1.4781 ?       ?      ?              ?         
1 1 1 -18 8   18 o 31.875  1.5748 10.316  0.9668  9.8589  1.2029  11.150  1.6249  31.017  1.9391 32.734  2.4820 -1.716537      3.149653  
1 1 1 -18 8   19 o 28.810  1.1822 8.4891  0.6716  10.402  0.9720  6.7414  0.9290  31.973  1.5200 25.647  1.8111 6.326612       2.364458  
1 1 1 -18 8   20 o 46.105  1.4991 22.046  1.3816  22.470  1.9359  21.606  1.9723  46.589  2.0777 45.621  2.1616 0.9682465      2.998194  
1 1 1 -18 8   21 o 25.426  1.7372 6.8953  0.8699  7.1667  1.1513  6.5342  1.3280  26.154  2.2009 24.699  2.6884 1.455803       3.474389  
1 1 1 -18 8   22 o 12.316  1.3830 1.5537  0.3407  1.5537  0.3407  ?       ?       12.316  1.3830 ?       ?      ?              ?         
1 1 1 -18 8   23 o 23.538  1.0922 5.5812  0.4796  5.2952  0.5758  6.2293  0.8667  22.723  1.2670 24.353  1.7795 -1.629715      2.184457  
1 1 1 -18 8   24 o 26.349  1.3962 7.1784  0.7358  7.1784  0.7358  ?       ?       26.349  1.3962 ?       ?      ?              ?         
1 1 1 -18 8   25 o 20.903  2.9102 0.0000  0.0000  ?       ?       5.3199  1.2166  ?       ?      20.903  2.9102 ?              ?         
1 1 1 -18 8   26 f 9.7314  1.5726 1.4000  0.3242  1.7749  0.3720  0.2173  0.6607  12.968  1.4343 6.4944  2.7991 6.473927       3.145191  
1 1 1 -18 8   27 o 13.757  2.7605 0.0000  0.0000  ?       ?       2.4095  0.7327  ?       ?      13.757  2.7605 ?              ?         
1 1 1 -18 8   28 o 9.6440  1.5498 1.4330  0.3262  1.8284  0.3760  0.2306  0.6556  13.029  1.4429 6.2592  2.7432 6.769729       3.099505  
1 1 1 -18 8   29 o 9.9339  2.3663 1.2757  0.5608  0.6211  0.6765  2.7140  1.0028  7.1233  2.9375 12.745  3.7106 -5.621201      4.732573  
1 1 1 -18 8   30 o 8.5905  2.0472 0.9104  0.3472  0.9104  0.3472  ?       ?       8.5905  2.0472 ?       ?      ?              ?         
1 1 1 -18 8   31 o 9.2482  3.1378 0.0000  0.0000  ?       ?       1.4398  0.6927  ?       ?      9.2482  3.1378 ?              ?         
1 1 1 -18 9   1  o 50.200  1.5445 25.052  1.5297  23.362  1.9805  27.553  2.4085  48.155  2.0564 52.246  2.3049 -4.091434      3.088919  
1 1 1 -18 9   2  o 45.555  1.4226 20.873  1.2927  20.579  1.7594  21.218  1.9056  45.217  1.9455 45.893  2.0761 -0.6764603     2.845198  
1 1 1 -18 9   3  o 77.594  2.3424 61.306  3.6344  62.391  5.2038  60.273  5.0783  78.259  3.3247 76.929  3.3006 1.329933       4.684838  
1 1 1 -18 9   4  o 40.283  1.3045 16.337  1.0484  16.567  1.4393  16.077  1.5302  40.594  1.7728 39.972  1.9141 0.6221199      2.608915  
1 1 1 -18 9   5  o 89.135  3.4036 80.679  5.5353  87.456  10.335  77.954  6.5547  91.030  5.6767 87.239  3.7567 3.790627       6.807173  
1 1 1 -18 9   6  o 26.605  1.4838 7.0620  0.7341  6.9424  0.8842  7.3272  1.3167  26.283  1.6822 26.927  2.4449 -0.6442699     2.967679  
1 1 1 -18 9   7  o 52.453  1.6206 27.783  1.6997  28.259  2.3965  27.302  2.4111  52.911  2.2647 51.996  2.3186 0.9151726      3.241100  
1 1 1 -18 9   8  o 41.549  1.6698 17.935  1.3134  19.143  1.6477  15.829  2.1751  43.602  1.8895 39.495  2.7536 4.106354       3.339529  
1 1 1 -18 9   9  o 49.570  1.5515 24.717  1.5347  26.636  2.2619  23.079  2.0892  51.343  2.2027 47.796  2.1856 3.547241       3.102997  
1 1 1 -18 9   10 o 8.0740  2.3285 -0.2048 0.5961  -0.7339 0.7162  0.9883  1.0754  5.4766  2.5692 10.671  3.8841 -5.194822      4.656936  
1 1 1 -18 9   11 o 50.390  1.9648 26.193  1.8572  26.733  2.2784  25.123  3.2062  51.361  2.2180 49.420  3.2438 1.941643       3.929615  
1 1 1 -18 9   12 o 70.294  2.1537 50.679  3.0242  52.749  4.4124  48.846  4.1531  71.623  3.0803 68.965  3.0110 2.658539       4.307480  
1 1 1 -18 9   13 o 29.840  1.1573 9.0967  0.6815  9.9540  0.9222  8.0656  1.0114  31.435  1.4669 28.246  1.7904 3.188929       2.314598  
1 1 1 -18 9   14 o 45.570  1.4697 20.973  1.3270  20.092  1.7457  22.178  2.0423  44.486  1.9620 46.654  2.1888 -2.167606      2.939465  
1 1 1 -18 9   15 o 59.122  1.8409 35.759  2.1649  39.004  3.2776  33.248  2.8833  61.436  2.6675 56.809  2.5377 4.626564       3.681800  
1 1 1 -18 9   16 o 44.467  1.4412 19.885  1.2718  22.814  1.9505  17.719  1.6774  47.261  2.0636 41.672  2.0126 5.588539       2.882497  
1 1 1 -18 9   17 o 36.821  1.7577 14.098  1.2816  14.119  1.6999  14.070  1.9508  36.954  2.3000 36.689  2.6586 0.2649536      3.515411  
1 1 1 -18 9   18 o 30.969  1.4564 9.7287  0.9021  9.7287  0.9021  ?       ?       30.969  1.4564 ?       ?      ?              ?         
1 1 1 -18 9   19 o 31.331  1.5203 9.9980  0.9527  9.9980  0.9527  ?       ?       31.331  1.5203 ?       ?      ?              ?         
1 1 1 -18 9   20 o 38.054  1.3167 14.982  0.9997  15.959  1.4037  13.975  1.4241  39.366  1.7828 36.741  1.9381 2.625065       2.633357  
1 1 1 -18 9   21 f 13.686  2.3781 2.0042  0.6341  1.4740  0.7856  2.9948  1.0738  11.315  3.2810 16.056  3.4434 -4.740829      4.756286  
1 1 1 -18 9   22 o 9.0949  3.3118 0.8834  0.7819  0.8834  0.7819  ?       ?       9.0949  3.3118 ?       ?      ?              ?         
1 1 1 -18 9   23 o 21.619  1.8771 0.0000  0.0000  ?       ?       4.9402  0.8116  ?       ?      21.619  1.8771 ?              ?         
1 1 1 -18 9   24 o 33.687  1.2765 12.027  0.8546  14.060  1.2720  10.355  1.1538  36.322  1.7510 31.052  1.8579 5.270315       2.552986  
1 1 1 -18 9   25 o 7.9927  1.8928 0.7285  0.2983  0.7285  0.2983  ?       ?       7.9927  1.8928 ?       ?      ?              ?         
1 1 1 -18 9   26 o 14.219  2.0292 2.6148  0.4390  2.6737  0.4866  2.3574  1.0174  15.819  1.5379 12.618  3.7558 3.201524       4.058496  
1 1 1 -18 9   27 o 9.0656  1.7604 0.9299  0.3078  0.9299  0.3078  ?       ?       9.0656  1.7604 ?       ?      ?              ?         
1 1 1 -18 9   28 o 7.5921  1.6180 0.8166  0.3145  1.0619  0.3530  -0.1252 0.6918  9.5416  1.9174 5.6427  2.6068 3.898884       3.235992  
1 1 1 -18 9   29 o 5.5489  2.6348 -0.2522 0.7912  -0.2522 0.7912  ?       ?       5.5489  2.6348 ?       ?      ?              ?         
1 1 1 -18 9   30 o 5.2558  1.6919 0.0401  0.3081  -0.0441 0.3426  0.3967  0.7049  4.1955  1.9005 6.3161  2.7997 -2.120666      3.383826  
1 1 1 -18 10  1  o 24.635  1.0552 5.8114  0.4858  5.3521  0.5804  6.8853  0.8875  23.101  1.2563 26.170  1.6956 -3.069277      2.110313  
1 1 1 -18 10  2  o 12.178  1.5873 1.4059  0.2699  1.3578  0.2907  1.7071  0.7271  11.636  1.2491 12.720  2.9186 -1.084334      3.174651  
1 1 1 -18 10  3  o 18.805  1.1836 3.7977  0.3902  4.1196  0.4648  3.0290  0.7182  20.273  1.1463 17.337  2.0712 2.935453       2.367289  
1 1 1 -18 10  4  o 25.839  1.0979 6.6351  0.5334  6.5030  0.6485  6.9112  0.9379  25.464  1.2735 26.214  1.7889 -0.7498245     2.195864  
1 1 1 -18 10  5  o 27.787  2.4650 0.0000  0.0000  ?       ?       7.8073  1.3699  ?       ?      27.787  2.4650 ?              ?         
1 1 1 -18 10  6  o 87.095  2.6454 77.742  4.6031  80.436  6.7024  75.337  6.3329  88.493  3.7870 85.696  3.6949 2.796562       5.290893  
1 1 1 -18 10  7  o 38.062  1.2877 14.631  0.9766  15.313  1.3455  13.872  1.4197  39.016  1.7243 37.109  1.9129 1.906860       2.575337  
1 1 1 -18 10  8  o 40.120  1.7441 14.052  1.0795  12.934  1.1750  20.105  2.7334  35.859  1.6384 44.381  3.0795 -8.522182      3.488205  
1 1 1 -18 10  9  o 44.819  1.4407 20.079  1.2846  22.626  1.9378  18.081  1.7158  47.326  2.0473 42.311  2.0276 5.015068       2.881403  
1 1 1 -18 10  10 o 34.351  1.8283 11.878  1.2467  14.127  1.8669  10.069  1.6749  37.271  2.5045 31.431  2.6644 5.839958       3.656697  
1 1 1 -18 10  11 o 22.872  1.3608 5.3864  0.5633  8.6746  0.8422  2.7248  0.7578  29.364  1.4341 16.379  2.3132 12.98523       2.721685  
1 1 1 -18 10  12 o 29.857  1.1655 9.1037  0.6864  9.8874  0.9246  8.1418  1.0244  31.332  1.4755 28.382  1.8046 2.950153       2.331081  
1 1 1 -18 10  13 o 37.871  1.2923 14.520  0.9765  15.879  1.3991  13.229  1.3636  39.614  1.7659 36.128  1.8872 3.486073       2.584506  
1 1 1 -18 10  14 o 50.465  1.6066 25.925  1.6172  27.935  2.3955  24.241  2.1921  52.243  2.2927 48.687  2.2512 3.555882       3.213144  
1 1 1 -18 10  15 o 41.201  1.3660 17.214  1.1230  18.903  1.6427  15.732  1.5387  43.101  1.9056 39.302  1.9576 3.799458       2.731953  
1 1 1 -18 10  16 f 34.708  1.2321 11.890  0.8277  10.876  1.0297  13.741  1.3916  32.739  1.5726 36.678  1.8971 -3.938759      2.464143  
1 1 1 -18 10  17 o 37.110  1.3027 14.105  0.9621  14.350  1.3045  13.813  1.4245  37.508  1.7390 36.712  1.9402 0.7966957      2.605431  
1 1 1 -18 10  18 o 23.759  1.2465 5.7129  0.5923  5.7129  0.5923  ?       ?       23.759  1.2465 ?       ?      ?              ?         
1 1 1 -18 10  19 o 32.815  1.2302 11.123  0.7986  11.783  1.0751  10.311  1.1929  33.979  1.5820 31.651  1.8844 2.327875       2.460484  
1 1 1 -18 10  20 o 34.189  1.8759 12.438  1.2768  14.191  1.8701  10.908  1.7475  36.510  2.5611 31.868  2.7418 4.642351       3.751877  
1 1 1 -18 10  21 o 8.1920  1.6132 0.8425  0.2761  0.9978  0.3012  0.0265  0.6905  9.8447  1.5300 6.5392  2.8405 3.305500       3.226352  
1 1 1 -18 10  23 o 31.981  1.7985 0.0000  0.0000  ?       ?       10.793  1.1504  ?       ?      31.981  1.7985 ?              ?         
1 1 1 -18 10  24 o 5.4939  2.0605 0.2808  0.3061  0.2808  0.3061  ?       ?       5.4939  2.0605 ?       ?      ?              ?         
1 1 1 -18 10  25 o 20.258  1.7793 5.1136  0.6317  6.0670  0.8092  3.6257  1.0109  23.697  1.7074 16.819  3.1222 6.877684       3.558536  
1 1 1 -18 10  26 o 12.465  1.4365 1.6599  0.3581  1.6599  0.3581  ?       ?       12.465  1.4365 ?       ?      ?              ?         
1 1 1 -18 10  27 o 3.8199  1.9264 0.0000  0.0000  ?       ?       -1.7728 0.6815  ?       ?      3.8199  1.9264 ?              ?         
1 1 1 -18 10  28 o 12.224  2.4562 2.1728  0.6469  1.3844  0.8181  3.4885  1.0569  9.3564  3.3894 15.092  3.5559 -5.735133      4.912414  
1 1 1 -18 10  29 o 5.0042  2.0775 0.1783  0.3418  0.1783  0.3418  ?       ?       5.0042  2.0775 ?       ?      ?              ?         
1 1 1 -18 10  30 o 2.9606  1.4600 -0.5710 0.3133  -0.5710 0.3133  ?       ?       2.9606  1.4600 ?       ?      ?              ?         
1 1 1 -18 11  1  o 30.401  1.1303 9.2758  0.6731  9.2194  0.8673  9.3612  1.0675  30.301  1.4312 30.501  1.7499 -0.2008915     2.260625  
1 1 1 -18 11  2  o 43.144  1.3899 18.511  1.1914  21.148  1.8133  16.508  1.5804  45.811  1.9791 40.478  1.9521 5.332279       2.779862  
1 1 1 -18 11  3  o 44.968  1.4209 20.366  1.2772  21.337  1.8314  19.446  1.7822  46.014  1.9900 43.921  2.0288 2.093655       2.841881  
1 1 1 -18 11  4  o 37.761  1.7369 14.465  1.3072  14.966  1.7959  13.901  1.9064  38.479  2.3336 37.043  2.5733 1.436867       3.473830  
1 1 1 -18 11  5  o 54.765  2.0522 30.451  2.1446  30.690  3.6249  30.322  2.6601  54.793  3.3078 54.738  2.4298 0.5488205E-01  4.104349  
1 1 1 -18 11  6  f 58.207  1.7911 34.289  2.0833  35.818  3.0215  32.904  2.8763  59.439  2.5417 56.975  2.5242 2.464329       3.582106  
1 1 1 -18 11  7  o 38.586  1.7342 14.992  1.3383  14.992  1.3383  ?       ?       38.586  1.7342 ?       ?      ?              ?         
1 1 1 -18 11  8  o 20.533  1.9215 4.9595  0.5556  5.3241  0.6199  3.4700  1.2529  23.022  1.3463 18.044  3.5994 4.977543       3.842909  
1 1 1 -18 11  9  o 33.524  1.8371 11.485  1.2221  11.787  1.6426  11.109  1.8290  34.062  2.4112 32.985  2.7724 1.076862       3.674257  
1 1 1 -18 11  10 o 58.529  1.8172 33.939  2.0872  40.066  3.3735  30.139  2.6567  62.633  2.6930 54.424  2.4407 8.209320       3.634474  
1 1 1 -18 11  11 o 14.674  2.7378 0.0000  0.0000  ?       ?       2.2728  0.7736  ?       ?      14.674  2.7378 ?              ?         
1 1 1 -18 11  12 o 17.299  2.3524 0.0000  0.0000  ?       ?       3.0544  0.8139  ?       ?      17.299  2.3524 ?              ?         
1 1 1 -18 11  13 o 30.099  1.1905 9.2236  0.7049  9.4875  0.9254  8.8587  1.0880  30.651  1.5096 29.547  1.8412 1.103331       2.380950  
1 1 1 -18 11  14 o 31.306  1.1869 10.005  0.7331  10.430  0.9734  9.4480  1.1143  32.118  1.5154 30.494  1.8271 1.624083       2.373788  
1 1 1 -18 11  15 o 46.298  1.5056 21.624  1.3823  24.826  2.1300  19.295  1.8169  49.193  2.1649 43.404  2.0930 5.789017       3.011276  
1 1 1 -18 11  16 o 50.712  2.3459 27.561  2.3739  27.406  3.2481  27.737  3.4780  50.673  3.2050 50.750  3.4267 -0.7630539E-01 4.691883  
1 1 1 -18 11  17 o 24.875  1.1939 6.4809  0.5750  7.2115  0.7546  5.4689  0.8880  26.665  1.4149 23.084  1.9235 3.581041       2.387798  
1 1 1 -18 11  18 o 26.323  1.8992 0.0000  0.0000  ?       ?       7.1273  0.9999  ?       ?      26.323  1.8992 ?              ?         
1 1 1 -18 11  19 o 12.938  3.2473 0.0000  0.0000  ?       ?       1.9100  0.8397  ?       ?      12.938  3.2473 ?              ?         
1 1 1 -18 11  20 o 14.439  1.7591 2.6231  0.3856  2.9072  0.4392  1.6683  0.8053  16.889  1.3004 11.989  3.2691 4.899240       3.518238  
1 1 1 -18 11  21 o 11.910  1.5039 2.2156  0.3720  3.2007  0.4435  -0.1254 0.6836  17.689  1.2535 6.1306  2.7343 11.55864       3.007876  
1 1 1 -18 11  22 o 36.630  1.6234 13.348  1.0774  17.636  2.1114  11.838  1.2528  39.790  2.6531 33.471  1.8715 6.318871       3.246783  
1 1 1 -18 11  23 o 14.026  1.6052 3.0497  0.4164  4.5326  0.5187  0.3626  0.6982  20.941  1.2385 7.1116  2.9620 13.82913       3.210466  
1 1 1 -18 11  24 o 6.5069  1.5848 0.4999  0.2990  0.7403  0.3158  -1.5789 0.9286  8.0171  1.9789 4.9967  2.4760 3.020471       3.169640  
1 1 1 -18 11  25 o 7.0120  2.1071 0.5689  0.3192  0.5689  0.3192  ?       ?       7.0120  2.1071 ?       ?      ?              ?         
1 1 1 -18 11  26 o 4.7408  1.9915 0.1107  0.3200  0.1107  0.3200  ?       ?       4.7408  1.9915 ?       ?      ?              ?         
1 1 1 -18 11  27 o 13.778  1.4012 0.8117  0.2904  0.2005  0.3076  5.8272  0.8811  4.9984  2.0098 22.558  1.9530 -17.56006      2.802406  
1 1 1 -18 11  28 o 3.1286  1.5455 -0.6589 0.3548  -0.6589 0.3548  ?       ?       3.1286  1.5455 ?       ?      ?              ?         
1 1 1 -18 11  29 o 4.9976  1.5716 0.1337  0.2683  0.1861  0.2924  -0.1453 0.6748  4.7312  1.9378 5.2641  2.4748 -0.5329232     3.143241  
1 1 1 -18 12  1  o 11.464  1.3273 1.3195  0.3043  1.3195  0.3043  ?       ?       11.464  1.3273 ?       ?      ?              ?         
1 1 1 -18 12  2  o 47.871  1.5056 23.159  1.4397  23.322  1.9915  22.980  2.0838  48.061  2.0719 47.681  2.1851 0.3795509      3.011189  
1 1 1 -18 12  3  o 40.855  1.8498 16.889  1.4969  16.539  1.9750  17.362  2.2945  40.398  2.4444 41.312  2.7771 -0.9133949     3.699644  
1 1 1 -18 12  4  o 17.637  1.4176 3.4880  0.4144  3.8517  0.4844  2.4957  0.8002  19.592  1.2363 15.682  2.5515 3.909960       2.835268  
1 1 1 -18 12  5  o 63.570  2.4018 40.754  2.8322  43.583  5.1279  39.513  3.3974  64.827  3.9551 62.313  2.7260 2.513962       4.803514  
1 1 1 -18 12  6  o 34.455  1.8446 0.0000  0.0000  ?       ?       11.972  1.2711  ?       ?      34.455  1.8446 ?              ?         
1 1 1 -18 12  7  o 61.963  1.9090 39.081  2.3639  40.694  3.4246  37.614  3.2671  63.177  2.7103 60.748  2.6890 2.428577       3.817946  
1 1 1 -18 12  8  o 74.614  3.3609 58.824  4.9916  63.317  7.5168  55.281  6.6761  77.024  4.8795 72.204  4.6231 4.820175       6.721866  
1 1 1 -18 12  9  o 27.962  1.1691 8.0506  0.6376  8.8789  0.8431  6.9442  0.9744  29.708  1.4190 26.216  1.8584 3.491678       2.338179  
1 1 1 -18 12  10 o 48.865  1.5621 23.839  1.5115  27.450  2.3478  21.282  1.9753  51.951  2.2596 45.778  2.1575 6.173519       3.124158  
1 1 1 -18 12  11 o 17.886  1.5863 3.9024  0.4357  4.5576  0.5142  2.2367  0.8200  21.290  1.2077 14.481  2.9337 6.808987       3.172546  
1 1 1 -18 12  12 o 18.356  1.1903 3.3899  0.4370  3.3899  0.4370  ?       ?       18.356  1.1903 ?       ?      ?              ?         
1 1 1 -18 12  13 o 21.136  1.3351 4.5057  0.5644  4.5057  0.5644  ?       ?       21.136  1.3351 ?       ?      ?              ?         
1 1 1 -18 12  14 o 28.825  1.2090 8.5276  0.6888  9.7105  0.9559  7.2506  0.9932  30.967  1.5435 26.683  1.8612 4.283813       2.417911  
1 1 1 -18 12  15 o 33.671  1.7249 11.087  1.1268  15.563  1.8645  8.5116  1.4143  38.729  2.4071 28.614  2.4714 10.11550       3.449888  
1 1 1 -18 12  16 o 23.987  1.1892 6.1129  0.5411  6.8928  0.6950  4.9122  0.8623  26.097  1.3315 21.876  1.9708 4.220858       2.378428  
1 1 1 -18 12  17 o 16.382  1.3718 2.5264  0.3566  2.3852  0.3933  3.1778  0.8452  15.344  1.2818 17.420  2.4258 -2.076925      2.743590  
1 1 1 -18 12  18 o 28.996  1.4711 8.5729  0.8531  8.5729  0.8531  ?       ?       28.996  1.4711 ?       ?      ?              ?         
1 1 1 -18 12  19 o 19.295  2.3227 4.3096  0.8333  4.7463  1.0714  3.6410  1.3255  21.091  2.5399 17.499  3.8895 3.592211       4.645364  
1 1 1 -18 12  20 o 4.9591  1.6286 -0.1540 0.2900  -0.0831 0.3142  -0.5628 0.7544  4.2179  1.8695 5.7003  2.6672 -1.482444      3.257160  
1 1 1 -18 12  21 o 24.613  1.1826 6.2924  0.5559  6.2010  0.6893  6.4624  0.9400  24.514  1.4059 24.711  1.9020 -0.1963615     2.365186  
1 1 1 -18 12  22 o 17.176  1.3794 3.0516  0.4738  3.0516  0.4738  ?       ?       17.176  1.3794 ?       ?      ?              ?         
1 1 1 -18 12  23 o 8.6372  1.9049 0.6479  0.2857  0.4960  0.3105  1.4855  0.7289  6.6362  2.0954 10.638  3.1817 -4.001952      3.809708  
1 1 1 -18 12  24 o 14.915  1.6765 1.5488  0.3319  1.2707  0.3476  4.4188  1.1166  10.907  1.5934 18.924  2.9502 -8.017325      3.352999  
1 1 1 -18 12  25 o 9.8278  3.2083 0.0000  0.0000  ?       ?       1.3652  0.7242  ?       ?      9.8278  3.2083 ?              ?         
1 1 1 -18 12  26 o 12.482  1.7361 1.8290  0.3457  1.7623  0.3875  2.0893  0.7657  12.745  1.5201 12.219  3.1217 0.5266724      3.472124  
1 1 1 -18 12  27 o 12.174  2.6363 2.3074  0.6827  1.7652  0.8447  3.3288  1.1594  10.482  3.4649 13.866  3.9743 -3.384695      5.272673  
1 1 1 -18 12  28 o 15.613  1.3044 2.6155  0.4073  2.6155  0.4073  ?       ?       15.613  1.3044 ?       ?      ?              ?         
1 1 1 -18 12  29 o 6.7411  2.2019 0.5904  0.3411  0.5904  0.3411  ?       ?       6.7411  2.2019 ?       ?      ?              ?         
1 1 1 -18 13  1  f 27.617  1.1176 7.2101  0.5692  6.5519  0.6712  8.8945  1.0738  25.538  1.3141 29.695  1.8080 -4.156826      2.235150  
1 1 1 -18 13  2  o 51.580  2.2879 27.041  2.3463  30.141  3.5612  24.663  3.1190  54.141  3.2888 49.018  3.1815 5.123188       4.575814  
1 1 1 -18 13  3  o 35.333  1.8987 0.0000  0.0000  ?       ?       12.602  1.3417  ?       ?      35.333  1.8987 ?              ?         
1 1 1 -18 13  4  o 26.417  1.1745 7.1012  0.5939  7.2888  0.7452  6.7743  0.9834  26.929  1.3836 25.904  1.8982 1.025698       2.348934  
1 1 1 -18 13  5  o 60.127  1.8719 36.802  2.2479  36.061  3.0870  37.639  3.2798  59.506  2.5939 60.748  2.6995 -1.241722      3.743712  
1 1 1 -18 13  6  o 38.578  1.3360 14.619  1.0165  18.122  1.5968  12.233  1.3180  42.357  1.8849 34.799  1.8938 7.558376       2.671905  
1 1 1 -18 13  7  o 72.231  3.2628 54.799  4.6644  51.102  6.0969  60.017  7.2433  69.536  4.3839 74.925  4.8337 -5.388390      6.525623  
1 1 1 -18 13  8  o 27.918  1.3839 7.8417  0.7727  7.8417  0.7727  ?       ?       27.918  1.3839 ?       ?      ?              ?         
1 1 1 -18 13  9  o 33.531  1.2084 11.340  0.7978  11.252  1.0389  11.466  1.2454  33.403  1.5550 33.660  1.8500 -0.2563477     2.416738  
1 1 1 -18 13  10 o 45.477  1.4897 20.806  1.3475  23.607  2.0341  18.617  1.7988  48.173  2.1113 42.782  2.1023 5.390514       2.979445  
1 1 1 -18 13  11 o 29.020  1.2315 8.7128  0.6914  9.3657  0.8936  7.7389  1.0914  30.459  1.4669 27.582  1.9785 2.877491       2.462999  
1 1 1 -18 13  12 o 31.818  1.2259 10.349  0.7639  10.697  0.9950  9.8497  1.1923  32.525  1.5296 31.111  1.9161 1.413168       2.451773  
1 1 1 -18 13  13 o 24.601  1.1684 5.3161  0.4954  4.6331  0.5578  7.8679  1.0781  21.429  1.3015 27.774  1.9409 -6.345390      2.336893  
1 1 1 -18 13  14 o 25.434  1.6325 6.9478  0.7933  8.7294  1.0851  4.9028  1.1626  29.223  1.8567 21.645  2.6856 7.577862       3.264904  
1 1 1 -18 13  15 o 13.425  3.1143 0.0000  0.0000  ?       ?       1.9881  0.8207  ?       ?      13.425  3.1143 ?              ?         
1 1 1 -18 13  16 o 36.359  1.2991 13.450  0.9279  12.926  1.1948  14.246  1.4730  35.553  1.6803 37.165  1.9817 -1.611408      2.598212  
1 1 1 -18 13  17 o 31.827  1.2356 10.446  0.7751  10.727  1.0224  10.065  1.1888  32.409  1.5774 31.245  1.9023 1.164120       2.471227  
1 1 1 -18 13  18 f 10.606  2.2105 0.4312  0.7860  2.8270  1.0537  -2.5753 1.1803  15.663  3.4562 5.5493  2.7569 10.11413       4.421069  
1 1 1 -18 13  19 o 6.3232  2.8586 0.0000  0.0000  ?       ?       -0.2465 0.7712  ?       ?      6.3232  2.8586 ?              ?         
1 1 1 -18 13  20 o 3.4146  1.6054 -0.2862 0.2840  -0.2862 0.2840  ?       ?       3.4146  1.6054 ?       ?      ?              ?         
1 1 1 -18 13  21 o 17.978  1.3492 3.3412  0.3897  3.2828  0.4359  3.5739  0.8696  17.899  1.2177 18.056  2.4081 -0.1563225     2.698453  
1 1 1 -18 13  22 f 15.045  1.5758 2.5004  0.3754  2.4572  0.4241  2.6565  0.8066  15.318  1.3844 14.772  2.8312 0.5456181      3.151547  
1 1 1 -18 13  23 o 17.500  1.8710 3.7029  0.5044  3.7249  0.5706  3.6241  1.0795  18.671  1.5280 16.329  3.4158 2.341095       3.742005  
1 1 1 -18 13  24 o 21.917  1.6938 5.7246  0.5586  5.8008  0.6219  5.4063  1.2707  23.454  1.3258 20.380  3.1175 3.073442       3.387660  
1 1 1 -18 13  25 o 12.716  1.4883 1.7404  0.3785  1.7404  0.3785  ?       ?       12.716  1.4883 ?       ?      ?              ?         
1 1 1 -18 13  26 f 15.340  2.3781 3.6652  0.8044  5.5870  1.1376  1.7435  1.1376  20.852  2.7278 9.8276  3.8962 11.02415       4.756174  
1 1 1 -18 13  27 o 5.8625  2.7156 0.0000  0.0000  ?       ?       0.0017  0.7574  ?       ?      5.8625  2.7156 ?              ?         
1 1 1 -18 13  28 o 6.0468  2.7602 0.0000  0.0000  ?       ?       0.2135  0.7492  ?       ?      6.0468  2.7602 ?              ?         
1 1 1 -18 14  1  o 19.339  1.5243 3.0464  0.4122  2.7971  0.4384  4.9456  1.2102  16.682  1.3140 21.996  2.7510 -5.313234      3.048656  
1 1 1 -18 14  2  f 25.215  1.1616 6.3229  0.5445  6.1819  0.6549  6.6386  0.9798  24.801  1.3203 25.629  1.9116 -0.8287144     2.323165  
1 1 1 -18 14  3  o 51.120  1.6132 26.403  1.6453  28.525  2.4308  24.609  2.2351  53.003  2.2931 49.238  2.2697 3.764290       3.226418  
1 1 1 -18 14  4  o 24.316  1.2672 5.9407  0.6162  5.9407  0.6162  ?       ?       24.316  1.2672 ?       ?      ?              ?         
1 1 1 -18 14  5  o 13.034  1.3263 1.7081  0.3458  1.7081  0.3458  ?       ?       13.034  1.3263 ?       ?      ?              ?         
1 1 1 -18 14  6  o 88.304  4.1089 86.448  7.2565  86.649  10.246  86.245  10.278  88.433  5.7932 88.175  5.8284 0.2585754      8.217749  
1 1 1 -18 14  7  o 35.256  1.2919 12.594  0.9058  14.301  1.2941  10.954  1.2683  37.625  1.7198 32.886  1.9282 4.738380       2.583738  
1 1 1 -18 14  8  o 36.942  1.2866 13.840  0.9419  14.007  1.2550  13.625  1.4253  37.229  1.6855 36.654  1.9443 0.5751915      2.573205  
1 1 1 -18 14  9  o 20.140  1.2985 4.3261  0.4519  4.5707  0.5300  3.6747  0.8650  21.312  1.2435 18.968  2.2800 2.343296       2.597058  
1 1 1 -18 14  10 o 37.465  1.3186 14.035  0.9647  13.271  1.2235  15.291  1.5684  36.191  1.6903 38.739  2.0243 -2.547802      2.637253  
1 1 1 -18 14  11 o 50.521  1.6301 25.997  1.6414  28.593  2.4452  23.868  2.2144  52.795  2.3157 48.246  2.2949 4.548729       3.260251  
1 1 1 -18 14  12 o 52.038  1.6729 27.921  1.7396  28.183  2.4177  27.640  2.5049  52.327  2.3102 51.749  2.4203 0.5780182      3.345826  
1 1 1 -18 14  13 o 36.925  1.8135 14.232  1.3170  14.312  1.7185  14.119  2.0500  37.194  2.3101 36.657  2.7962 0.5364723      3.627077  
1 1 1 -18 14  14 o 29.394  1.2326 8.8083  0.6892  8.7897  0.8524  8.8434  1.1712  29.441  1.4476 29.348  1.9953 0.9309387E-01  2.465123  
1 1 1 -18 14  15 o 45.652  1.5160 21.326  1.3749  24.233  2.0961  19.131  1.8215  48.329  2.1685 42.976  2.1192 5.353733       3.032054  
1 1 1 -18 14  16 o 45.894  1.5456 20.776  1.3772  26.984  2.3123  17.364  1.7145  50.860  2.2732 40.927  2.0946 9.933487       3.091106  
1 1 1 -18 14  17 o 32.773  1.9555 11.423  1.2699  13.780  1.8935  9.4959  1.7120  35.918  2.6359 29.627  2.8892 6.291279       3.910945  
1 1 1 -18 14  18 o 22.840  1.2566 5.5488  0.5382  5.8459  0.6672  4.9957  0.9104  23.898  1.3960 21.782  2.0898 2.115465       2.513198  
1 1 1 -18 14  20 o 16.840  1.3666 2.8385  0.3909  2.6933  0.4434  3.3450  0.8281  16.167  1.3713 17.513  2.3643 -1.346107      2.733225  
1 1 1 -18 14  21 o 10.476  3.6231 1.4587  0.9254  1.4587  0.9254  ?       ?       10.476  3.6231 ?       ?      ?              ?         
1 1 1 -18 14  22 o 16.819  1.9574 3.6148  0.5109  3.7758  0.5835  3.0868  1.0569  18.797  1.5522 14.840  3.5939 3.956938       3.914792  
1 1 1 -18 14  23 o 5.8491  2.7051 0.0000  0.0000  ?       ?       -0.2477 0.7477  ?       ?      5.8491  2.7051 ?              ?         
1 1 1 -18 14  24 o 10.499  1.5968 1.1964  0.3353  1.1964  0.3353  ?       ?       10.499  1.5968 ?       ?      ?              ?         
1 1 1 -18 14  25 o 23.633  2.3468 7.5298  1.0442  10.464  1.6321  5.4966  1.3586  28.204  2.8935 19.062  3.6955 9.141447       4.693528  
1 1 1 -18 14  26 o 5.6373  1.6953 0.2693  0.3066  0.3813  0.3306  -0.4210 0.8205  5.8022  2.1482 5.4724  2.6232 0.3297682      3.390589  
1 1 1 -18 14  27 o 4.0966  1.8378 -0.0303 0.3129  -0.0303 0.3129  ?       ?       4.0966  1.8378 ?       ?      ?              ?         
1 1 1 -18 14  28 o 12.121  1.5302 2.6397  0.4134  3.6692  0.4923  0.1792  0.7611  18.274  1.3470 5.9672  2.7480 12.30695       3.060414  
1 1 1 -18 15  1  f 23.101  1.2392 5.5279  0.5193  5.7320  0.6227  5.0615  0.9412  23.873  1.3041 22.330  2.1075 1.542692       2.478379  
1 1 1 -18 15  2  o 20.968  2.1442 0.0000  0.0000  ?       ?       4.4650  0.8992  ?       ?      20.968  2.1442 ?              ?         
1 1 1 -18 15  3  o 23.145  1.3141 5.7315  0.5547  6.3083  0.6810  4.5948  0.9560  25.037  1.3599 21.253  2.2491 3.784391       2.628254  
1 1 1 -18 15  4  o 22.147  1.6543 4.8894  0.7217  5.6314  1.1481  4.4046  0.9280  23.486  2.4441 20.807  2.2300 2.679457       3.308560  
1 1 1 -18 15  5  o 33.342  1.9327 11.280  1.2752  13.844  1.9113  9.2216  1.7120  36.759  2.5997 29.925  2.8605 6.834057       3.865342  
1 1 1 -18 15  6  o 57.789  1.8138 34.223  2.0959  35.266  2.9942  33.221  2.9347  58.659  2.5522 56.919  2.5779 1.740135       3.627588  
1 1 1 -18 15  7  o 66.312  2.5512 47.118  3.2644  49.990  4.1952  42.711  5.1973  69.419  3.0217 63.205  4.1115 6.214249       5.102434  
1 1 1 -18 15  8  o 8.9310  1.9145 0.7029  0.2529  0.6798  0.2654  0.9286  0.8309  8.0424  1.7025 9.8195  3.4296 -1.777042      3.828900  
1 1 1 -18 15  9  o 38.691  1.3427 14.871  1.0124  13.744  1.2753  16.793  1.6651  36.810  1.7323 40.572  2.0520 -3.762596      2.685407  
1 1 1 -18 15  10 o 45.353  1.4955 20.540  1.3398  24.384  2.1034  17.916  1.7380  48.823  2.1541 41.883  2.0749 6.939548       2.990901  
1 1 1 -18 15  11 o 37.888  1.3453 14.467  1.0114  17.233  1.5254  12.296  1.3512  41.097  1.8558 34.680  1.9481 6.417084       2.690608  
1 1 1 -18 15  12 o 52.277  2.4278 29.301  2.5322  31.602  3.7419  27.358  3.4393  54.137  3.4559 50.418  3.4108 3.718365       4.855624  
1 1 1 -18 15  13 o 18.139  1.4353 3.5869  0.4177  3.7482  0.4742  3.0284  0.8825  19.261  1.2310 17.017  2.5932 2.244392       2.870500  
1 1 1 -18 15  14 o 36.774  1.3283 13.810  0.9717  15.978  1.4347  11.973  1.3207  39.454  1.8182 34.094  1.9368 5.360123       2.656551  
1 1 1 -18 15  15 o 36.829  1.3431 13.874  0.9843  15.982  1.4556  12.098  1.3361  39.418  1.8464 34.239  1.9511 5.178406       2.686239  
1 1 1 -18 15  16 f 14.781  2.2209 2.7383  0.8181  4.8657  1.0658  -0.3130 1.2763  21.419  2.4879 8.1434  3.6797 13.27594       4.441761  
1 1 1 -18 15  17 o 41.668  1.4708 18.140  1.2216  20.199  1.8082  16.411  1.6569  43.848  2.0619 39.489  2.0979 4.359108       2.941566  
1 1 1 -18 15  18 o 15.902  1.3688 1.8747  0.3080  1.6073  0.3265  4.0358  0.9283  12.522  1.3038 19.282  2.4071 -6.760303      2.737516  
1 1 1 -18 15  19 o 9.8629  1.6811 1.3973  0.3199  1.6390  0.3500  0.1721  0.7879  12.607  1.3881 7.1185  3.0623 5.488733       3.362239  
1 1 1 -18 15  20 o 15.464  1.2486 2.4666  0.3862  2.4666  0.3862  ?       ?       15.464  1.2486 ?       ?      ?              ?         
1 1 1 -18 15  21 o 13.555  3.6141 0.0000  0.0000  ?       ?       2.5672  0.9980  ?       ?      13.555  3.6141 ?              ?         
1 1 1 -18 15  22 o 12.148  1.6100 0.9680  0.3144  0.5342  0.3404  3.4944  0.8214  6.8495  2.1970 17.446  2.3540 -10.59682      3.219912  
1 1 1 -18 15  24 o 27.155  2.2410 9.9663  1.2020  12.013  1.7830  8.2615  1.6273  30.160  2.9559 24.150  3.3692 6.010643       4.481998  
1 1 1 -18 15  25 f 16.246  1.8303 3.7333  0.4729  4.3252  0.5652  2.3522  0.8633  20.016  1.4119 12.477  3.3773 7.539421       3.660556  
1 1 1 -18 15  26 o 21.627  1.4133 5.7382  0.5583  7.2847  0.7442  3.7461  0.8446  25.908  1.4361 17.346  2.4346 8.562241       2.826580  
1 1 1 -18 15  27 o 8.1795  1.9658 0.9679  0.3510  0.9530  0.3887  1.0336  0.8173  8.5405  2.2457 7.8186  3.2271 0.7218871      3.931611  
1 1 1 -18 16  1  o 20.903  1.2144 4.2307  0.4346  4.0636  0.4948  4.7948  0.9090  20.098  1.2309 21.708  2.0938 -1.609945      2.428811  
1 1 1 -18 16  3  o 23.715  2.2257 6.1125  0.9678  8.2857  1.3651  3.9161  1.3723  28.456  2.3986 18.973  3.7499 9.482395       4.451412  
1 1 1 -18 16  4  o 60.574  2.3926 38.714  2.7118  39.275  3.3190  37.588  4.7036  61.747  2.6875 59.400  3.9592 2.347458       4.785233  
1 1 1 -18 16  5  o 22.790  1.2521 5.3607  0.5131  5.4922  0.6096  5.0413  0.9502  23.349  1.3055 22.232  2.1369 1.116760       2.504155  
1 1 1 -18 16  6  o 51.009  1.6350 26.574  1.6585  25.852  2.2170  27.491  2.4991  50.282  2.2046 51.736  2.4152 -1.454990      3.270087  
1 1 1 -18 16  7  o 44.186  1.7874 20.678  1.5277  23.183  2.0098  17.249  2.3510  47.644  2.1092 40.728  2.8862 6.916706       3.574755  
1 1 1 -18 16  8  o 29.546  1.4450 8.8188  0.8539  8.8188  0.8539  ?       ?       29.546  1.4450 ?       ?      ?              ?         
1 1 1 -18 16  9  o 22.528  1.3498 5.5197  0.5374  6.0153  0.6449  4.3936  0.9722  24.409  1.3211 20.648  2.3543 3.761185       2.699638  
1 1 1 -18 16  10 o 38.549  1.3684 15.224  1.0436  15.276  1.3803  15.153  1.5945  38.695  1.7835 38.404  2.0759 0.2909508      2.736852  
1 1 1 -18 16  11 o 24.176  1.6477 6.2181  0.6975  6.4164  0.8189  5.6943  1.3312  25.111  1.6305 23.241  2.8638 1.869558       3.295486  
1 1 1 -18 16  12 o 25.730  1.2096 6.8241  0.5943  6.9910  0.7435  6.5290  0.9889  26.253  1.4161 25.207  1.9615 1.045595       2.419248  
1 1 1 -18 16  13 o 25.512  1.2687 6.8948  0.6144  7.5141  0.7796  5.8801  0.9979  27.189  1.4337 23.835  2.0935 3.354559       2.537323  
1 1 1 -18 16  14 o 31.760  1.3541 9.9112  0.8300  14.559  1.3289  6.9383  1.0628  37.649  1.7649 25.870  2.0542 11.77958       2.708209  
1 1 1 -18 16  15 o 9.9587  2.6036 0.9742  0.7374  1.4659  0.8963  -0.0559 1.2973  11.331  3.5569 8.5863  3.8031 2.744825       5.207257  
1 1 1 -18 16  16 o 39.920  1.4176 16.581  1.1269  18.862  1.6697  14.672  1.5271  42.458  1.9663 37.382  2.0426 5.076458       2.835257  
1 1 1 -18 16  17 o 7.7589  1.4493 0.7915  0.3124  1.1638  0.3363  -1.5490 0.8432  10.593  1.5873 4.9243  2.4254 5.669107       2.898667  
1 1 1 -18 16  18 o 28.043  1.4591 8.1348  0.8183  8.1348  0.8183  ?       ?       28.043  1.4591 ?       ?      ?              ?         
1 1 1 -18 16  20 o 6.2600  1.8198 0.3250  0.3041  0.3950  0.3251  -0.1668 0.8616  6.1068  2.1439 6.4132  2.9410 -0.3063517     3.639515  
1 1 1 -18 16  21 o 3.7108  1.7756 -0.4248 0.3718  -0.4248 0.3718  ?       ?       3.7108  1.7756 ?       ?      ?              ?         
1 1 1 -18 16  22 o 18.110  1.6061 4.0878  0.4957  4.6184  0.6103  3.0597  0.8497  20.765  1.4696 15.455  2.8563 5.310297       3.212214  
1 1 1 -18 16  23 o 19.165  3.0395 4.8794  1.1650  4.8794  1.1650  ?       ?       19.165  3.0395 ?       ?      ?              ?         
1 1 1 -18 16  24 o 26.920  1.3863 8.3504  0.7340  9.9945  1.0463  6.7569  1.0300  29.897  1.7498 23.944  2.1508 5.952759       2.772681  
1 1 1 -18 16  25 o 4.5525  2.2574 0.0000  0.0000  ?       ?       -1.1775 0.7748  ?       ?      4.5525  2.2574 ?              ?         
1 1 1 -18 16  26 o 10.369  1.9454 1.3090  0.3885  1.3090  0.3885  ?       ?       10.369  1.9454 ?       ?      ?              ?         
1 1 1 -18 17  1  o 24.699  1.5983 6.2728  0.7862  5.7604  1.1287  6.7558  1.0958  23.683  2.3829 25.716  2.1306 -2.032557      3.196541  
1 1 1 -18 17  2  o 44.790  2.2370 20.241  1.9323  18.266  2.3881  23.986  3.2885  41.937  2.8473 47.643  3.4511 -5.706398      4.474060  
1 1 1 -18 17  3  o 26.615  1.3030 7.3674  0.6727  9.2009  0.9390  5.4336  0.9643  30.159  1.5567 23.070  2.0900 7.088402       2.606013  
1 1 1 -18 17  4  o 30.803  1.5339 9.8073  0.9321  8.1163  1.3336  11.422  1.3033  28.112  2.3720 33.494  1.9456 -5.382000      3.067831  
1 1 1 -18 17  5  o 37.355  1.3521 14.282  1.0040  15.644  1.3965  12.825  1.4445  39.253  1.7788 35.457  2.0369 3.796131       2.704293  
1 1 1 -18 17  6  o 32.017  1.2614 10.567  0.7887  11.235  1.0314  9.6251  1.2238  33.318  1.5479 30.717  1.9921 2.600510       2.522799  
1 1 1 -18 17  7  o 14.825  1.5788 4.0906  0.5528  5.7344  0.6158  -2.7415 1.2554  23.834  1.2918 5.8159  2.8812 18.01846       3.157557  
1 1 1 -18 17  8  o 39.562  1.3816 16.060  1.0850  16.298  1.4555  15.762  1.6279  39.953  1.8215 39.170  2.0779 0.7829170      2.763270  
1 1 1 -18 17  9  o 38.366  1.9105 14.806  1.4360  19.387  2.3090  11.916  1.8338  43.023  2.6835 33.709  2.7201 9.314159       3.820966  
1 1 1 -18 17  10 o 29.487  1.3854 8.7781  0.7836  12.712  1.1915  5.7805  1.0401  35.315  1.6870 23.658  2.1981 11.65700       2.770833  
1 1 1 -18 17  11 f 18.876  2.4520 0.0000  0.0000  ?       ?       3.7302  0.9257  ?       ?      18.876  2.4520 ?              ?         
1 1 1 -18 17  12 o 37.529  1.8028 14.447  1.3531  14.447  1.3531  ?       ?       37.529  1.8028 ?       ?      ?              ?         
1 1 1 -18 17  13 o 31.951  1.6057 10.454  1.0261  10.454  1.0261  ?       ?       31.951  1.6057 ?       ?      ?              ?         
1 1 1 -18 17  14 o 24.296  2.4003 6.9294  1.0540  7.8516  1.3441  5.4571  1.6983  27.198  2.4710 21.395  4.1158 5.803371       4.800592  
1 1 1 -18 17  15 o 4.8330  2.3844 0.0000  0.0000  ?       ?       -1.6672 0.8376  ?       ?      4.8330  2.3844 ?              ?         
1 1 1 -18 17  16 o 10.585  1.7476 1.6314  0.3504  1.9198  0.3853  0.2515  0.8428  13.654  1.4109 7.5154  3.1978 6.138576       3.495195  
1 1 1 -18 17  17 o 18.645  1.4053 3.7883  0.4481  3.8875  0.5201  3.5026  0.8826  19.437  1.3380 17.854  2.4717 1.583704       2.810596  
1 1 1 -18 17  18 o 12.930  1.3639 1.7318  0.3527  1.7318  0.3527  ?       ?       12.930  1.3639 ?       ?      ?              ?         
1 1 1 -18 17  19 f 4.6712  1.5944 -0.2132 0.2769  -0.1373 0.2909  -0.9439 0.9028  3.8025  1.7314 5.5399  2.6777 -1.737407      3.188702  
1 1 1 -18 17  20 o 10.325  1.5246 1.7642  0.3411  2.2497  0.3808  -0.2095 0.7677  14.661  1.2986 5.9892  2.7589 8.672170       3.049242  
1 1 1 -18 17  21 o 23.947  1.4691 6.1329  0.7036  6.1329  0.7036  ?       ?       23.947  1.4691 ?       ?      ?              ?         
1 1 1 -18 17  22 o 11.693  2.7878 2.3548  0.7858  2.4760  0.9907  2.1493  1.2900  12.636  3.6911 10.751  4.1789 1.885509       5.575555  
1 1 1 -18 17  23 o 18.644  3.9599 0.0000  0.0000  ?       ?       5.5709  1.4320  ?       ?      18.644  3.9599 ?              ?         
1 1 1 -18 17  24 o 5.5739  2.1016 0.3455  0.3193  0.3455  0.3193  ?       ?       5.5739  2.1016 ?       ?      ?              ?         
1 1 1 -18 17  25 o 20.364  1.3389 4.8772  0.5040  4.7791  0.6096  5.0892  0.8961  20.692  1.4729 20.035  2.2362 0.6566410      2.677701  
1 1 1 -18 18  1  o 59.774  1.9129 35.931  2.2370  43.050  3.6570  31.675  2.8278  64.230  2.8468 55.319  2.5559 8.911144       3.825802  
1 1 1 -18 18  2  o 21.493  1.3379 5.0603  0.5195  5.7302  0.6411  3.7796  0.8865  23.821  1.3457 19.166  2.3127 4.655724       2.675749  
1 1 1 -18 18  4  o 35.075  1.6386 12.627  1.1148  12.965  1.8209  12.424  1.4098  35.321  2.5777 34.829  2.0239 0.4916687      3.277291  
1 1 1 -18 18  5  o 10.978  3.4998 0.0000  0.0000  ?       ?       1.2957  0.8647  ?       ?      10.978  3.4998 ?              ?         
1 1 1 -18 18  6  o 46.326  1.5334 22.123  1.4196  23.236  2.0145  21.025  2.0006  47.514  2.1199 45.138  2.2161 2.375885       3.066830  
1 1 1 -18 18  7  o 27.598  1.4781 7.7265  0.8159  7.7265  0.8159  ?       ?       27.598  1.4781 ?       ?      ?              ?         
1 1 1 -18 18  8  o 17.001  1.9376 3.2451  0.4723  3.3361  0.5213  2.8286  1.1158  18.138  1.4371 15.863  3.5988 2.275516       3.875173  
1 1 1 -18 18  9  o 40.670  1.4109 17.082  1.1426  17.563  1.5594  16.524  1.6789  41.354  1.8855 39.986  2.0994 1.368355       2.821764  
1 1 1 -18 18  10 o 19.195  2.3660 0.0000  0.0000  ?       ?       3.8491  0.9083  ?       ?      19.195  2.3660 ?              ?         
1 1 1 -18 18  11 o 37.754  1.3613 14.580  1.0162  13.943  1.3283  15.479  1.5778  36.839  1.8029 38.670  2.0401 -1.831169      2.722577  
1 1 1 -18 18  12 o 29.301  2.0196 9.1279  1.1626  8.5600  1.4926  10.004  1.8540  28.319  2.6353 30.282  3.0612 -1.963583      4.039244  
1 1 1 -18 18  13 o 17.579  1.5304 3.3526  0.4140  3.4226  0.4613  3.0632  0.9384  18.345  1.2573 16.813  2.7907 1.532450       3.060825  
1 1 1 -18 18  14 o 8.5841  2.0387 0.3984  0.2763  0.2707  0.2904  1.6218  0.8989  5.5220  2.0174 11.646  3.5434 -6.124071      4.077435  
1 1 1 -18 18  15 o 12.319  3.5590 0.0000  0.0000  ?       ?       1.8801  0.9261  ?       ?      12.319  3.5590 ?              ?         
1 1 1 -18 18  16 o 18.599  1.8764 4.5796  0.5713  7.3515  0.7787  1.3482  0.8407  26.657  1.4606 10.541  3.4568 16.11640       3.752700  
1 1 1 -18 18  17 o 3.2092  1.5314 -0.3241 0.2716  -0.3241 0.2716  ?       ?       3.2092  1.5314 ?       ?      ?              ?         
1 1 1 -18 18  18 o 8.3161  2.1282 0.4090  0.3122  0.2449  0.3301  1.7991  0.9609  5.4110  2.1118 11.221  3.6955 -5.810070      4.256360  
1 1 1 -18 18  19 o 10.819  3.3782 0.0000  0.0000  ?       ?       1.6123  0.8099  ?       ?      10.819  3.3782 ?              ?         
1 1 1 -18 18  20 o 24.730  2.1160 0.0000  0.0000  ?       ?       6.9910  1.0466  ?       ?      24.730  2.1160 ?              ?         
1 1 1 -18 18  21 o 8.6165  2.6090 0.9838  0.8686  1.5579  1.0738  -0.1028 1.4772  9.7617  3.8089 7.4713  3.5665 2.290357       5.218023  
1 1 1 -18 18  22 o 5.6737  2.7091 0.0000  0.0000  ?       ?       -0.4544 0.8537  ?       ?      5.6737  2.7091 ?              ?         
1 1 1 -18 18  23 o 4.5414  2.2658 0.0000  0.0000  ?       ?       -1.4254 0.8398  ?       ?      4.5414  2.2658 ?              ?         
1 1 1 -18 18  24 o 9.2993  3.4647 0.0000  0.0000  ?       ?       1.5994  0.8625  ?       ?      9.2993  3.4647 ?              ?         
1 1 1 -18 18  25 o 10.638  2.2933 1.5290  0.4127  1.3401  0.4428  2.7818  1.1400  10.164  2.2384 11.112  4.0034 -0.9479437     4.586699  
1 1 1 -18 19  1  o 13.554  1.7760 2.4676  0.3507  2.7801  0.3911  1.1834  0.7927  16.598  1.1780 10.510  3.3509 6.088264       3.551970  
1 1 1 -18 19  2  o 30.031  1.2282 9.3348  0.7261  10.443  0.9868  8.0266  1.0722  32.067  1.5386 27.996  1.9150 4.070913       2.456493  
1 1 1 -18 19  3  o 8.6949  1.7248 0.9194  0.2709  1.0243  0.2870  0.0593  0.8216  10.054  1.4271 7.3362  3.1405 2.717502       3.449543  
1 1 1 -18 19  4  o 33.950  1.6275 12.135  1.0842  10.254  1.6039  13.717  1.4712  31.350  2.5581 36.549  2.0126 -5.200001      3.254907  
1 1 1 -18 19  5  o 62.301  2.0098 40.547  2.4897  44.533  3.7787  37.488  3.3096  64.903  2.9110 59.699  2.7719 5.203674       4.019599  
1 1 1 -18 19  6  o 12.974  2.0467 2.2912  0.3956  2.4978  0.4252  0.9617  1.0787  15.702  1.3539 10.246  3.8630 5.455857       4.093381  
1 1 1 -18 19  7  o 8.8015  4.0892 0.0000  0.0000  ?       ?       -0.9883 1.7338  ?       ?      8.8015  4.0892 ?              ?         
1 1 1 -18 19  8  o 34.153  1.2971 11.985  0.8701  12.026  1.1307  11.926  1.3624  34.310  1.6477 33.995  2.0038 0.3149033      2.594264  
1 1 1 -18 19  9  o 33.604  1.4204 11.309  0.9251  16.040  1.4387  7.9728  1.2079  39.512  1.8205 27.696  2.1807 11.81558       2.840723  
1 1 1 -18 19  10 o 47.823  2.1700 23.900  2.0756  23.900  2.0756  ?       ?       47.823  2.1700 ?       ?      ?              ?         
1 1 1 -18 19  11 o 18.892  2.4447 3.5112  0.8537  2.4768  1.0157  6.0001  1.5757  14.598  3.5158 23.186  3.3978 -8.588346      4.889373  
1 1 1 -18 19  12 o 18.596  1.3010 3.5277  0.4839  3.5277  0.4839  ?       ?       18.596  1.3010 ?       ?      ?              ?         
1 1 1 -18 19  13 o 11.853  1.7496 2.1984  0.3612  2.5957  0.3974  0.3146  0.8655  15.939  1.2467 7.7671  3.2697 8.171904       3.499281  
1 1 1 -18 19  15 o 5.1757  1.7077 -0.1623 0.2618  -0.1760 0.2769  -0.0472 0.8031  3.6390  1.6681 6.7125  2.9803 -3.073434      3.415401  
1 1 1 -18 19  16 f 16.207  1.7382 3.3633  0.4248  3.7031  0.4883  2.3052  0.8615  18.902  1.2915 13.512  3.2275 5.390429       3.476322  
1 1 1 -18 19  17 o 12.489  1.5386 2.6300  0.5092  4.0452  0.5929  -1.3473 0.9940  19.521  1.5186 5.4566  2.6763 14.06432       3.077113  
1 1 1 -18 19  18 o 13.420  1.8238 2.2702  0.3617  2.3463  0.4001  1.9295  0.8467  14.960  1.3371 11.880  3.3937 3.080442       3.647571  
1 1 1 -18 19  20 o 12.260  2.3285 2.0291  0.9520  4.8294  1.2465  -1.8911 1.4748  18.382  3.5160 6.1374  3.0536 12.24454       4.656924  
1 1 1 -18 19  21 f 11.167  1.9228 1.3253  0.3299  1.1625  0.3578  2.2508  0.8532  10.041  1.8509 12.293  3.3708 -2.251225      3.845513  
1 1 1 -18 19  22 o 16.107  2.0516 4.6767  0.5401  5.4959  0.6159  1.9492  1.1239  22.483  1.3697 9.7298  3.8679 12.75358       4.103229  
1 1 1 -18 19  23 o 6.2239  1.7417 0.4660  0.3266  0.6082  0.3538  -0.3536 0.8494  6.8891  2.2423 5.5588  2.6657 1.330283       3.483330  
1 1 1 -18 20  1  o 24.155  1.3820 5.9182  0.6676  5.9182  0.6676  ?       ?       24.155  1.3820 ?       ?      ?              ?         
1 1 1 -18 20  2  o 33.160  1.6291 11.218  1.0805  11.218  1.0805  ?       ?       33.160  1.6291 ?       ?      ?              ?         
1 1 1 -18 20  3  o 31.216  1.2825 9.8661  0.7901  12.388  1.1861  7.8545  1.0594  34.802  1.7041 27.631  1.9170 7.171606       2.564942  
1 1 1 -18 20  4  o 59.559  4.0855 0.0000  0.0000  ?       ?       40.218  4.8665  ?       ?      59.559  4.0855 ?              ?         
1 1 1 -18 20  5  o 11.729  1.9851 1.3837  0.3219  1.3570  0.3414  1.5974  0.9665  11.549  1.4782 11.909  3.6847 -0.3595896     3.970120  
1 1 1 -18 20  6  o 5.9360  1.8368 0.0110  0.2697  -0.0142 0.2860  0.2132  0.8101  4.2819  1.8435 7.5901  3.1777 -3.308189      3.673685  
1 1 1 -18 20  7  o 25.848  2.3541 9.0861  0.8729  10.872  1.0255  4.3921  1.6628  32.620  1.5719 19.075  4.4380 13.54508       4.708179  
1 1 1 -18 20  8  o 26.328  1.4103 7.5231  0.7051  9.3734  0.9528  5.2827  1.0484  30.256  1.5745 22.400  2.3402 7.856260       2.820524  
1 1 1 -18 20  9  o 39.358  2.1885 16.806  1.7137  19.218  2.5680  14.869  2.3010  41.913  3.0635 36.802  3.1261 5.111023       4.376909  
1 1 1 -18 20  10 o 13.902  3.2564 0.0000  0.0000  ?       ?       2.2392  0.8904  ?       ?      13.902  3.2564 ?              ?         
1 1 1 -18 20  11 o 10.447  1.8863 1.1503  0.2986  1.1352  0.3196  1.2536  0.8383  10.495  1.5225 10.399  3.4517 0.9670353E-01  3.772558  
1 1 1 -18 20  12 o 28.065  1.4877 8.1433  0.8350  8.1433  0.8350  ?       ?       28.065  1.4877 ?       ?      ?              ?         
1 1 1 -18 20  13 o 23.712  2.1293 0.0000  0.0000  ?       ?       6.0354  1.0098  ?       ?      23.712  2.1293 ?              ?         
1 1 1 -18 20  15 o 17.139  1.5937 2.1570  0.3598  1.8467  0.3772  5.2917  1.1989  13.266  1.4215 21.013  2.8528 -7.746056      3.187338  
1 1 1 -18 20  16 o 13.322  3.2394 0.0000  0.0000  ?       ?       2.3673  0.8560  ?       ?      13.322  3.2394 ?              ?         
1 1 1 -18 20  17 o 14.425  1.4841 1.4238  0.3135  1.0443  0.3341  4.2208  0.9070  9.6915  1.7911 19.159  2.3670 -9.467883      2.968292  
1 1 1 -18 20  18 o 6.6215  2.9877 0.0000  0.0000  ?       ?       0.1256  0.8385  ?       ?      6.6215  2.9877 ?              ?         
1 1 1 -18 20  19 o 8.0419  2.2679 0.6265  0.6719  -0.8229 1.0690  1.5732  0.8639  5.9525  2.8837 10.131  3.5010 -4.178840      4.535728  
1 1 1 -18 20  20 o 9.7664  1.9517 1.1166  0.3677  1.1166  0.3677  ?       ?       9.7664  1.9517 ?       ?      ?              ?         
1 1 1 -18 20  21 o 16.920  1.3456 3.1056  0.4554  3.1056  0.4554  ?       ?       16.920  1.3456 ?       ?      ?              ?         
1 1 1 -18 20  22 o 9.0922  1.8273 1.2437  0.3432  1.3241  0.3724  0.7906  0.8839  10.760  1.7305 7.4239  3.2190 3.336584       3.654688  
1 1 1 -18 20  23 o 8.3301  2.1578 0.0719  0.3661  -0.3276 0.3885  3.2449  1.0948  3.8176  1.8240 12.843  3.9111 -9.025061      4.315515  
1 1 1 -18 21  1  o 42.153  1.9422 18.319  1.6374  18.319  1.6374  ?       ?       42.153  1.9422 ?       ?      ?              ?         
1 1 1 -18 21  2  o 5.3549  2.5907 0.0000  0.0000  ?       ?       -1.2642 0.8528  ?       ?      5.3549  2.5907 ?              ?         
1 1 1 -18 21  3  o 32.127  1.6146 10.828  1.0317  12.045  1.4562  9.6007  1.4619  34.032  2.1395 30.222  2.4186 3.810152       3.229134  
1 1 1 -18 21  4  o 51.372  3.3655 29.165  3.4579  29.165  3.4579  ?       ?       51.372  3.3655 ?       ?      ?              ?         
1 1 1 -18 21  5  o 14.974  1.1917 0.0000  0.0000  ?       ?       2.2729  0.3569  ?       ?      14.974  1.1917 ?              ?         
1 1 1 -18 21  6  o 18.923  2.4018 0.0000  0.0000  ?       ?       3.7839  0.9090  ?       ?      18.923  2.4018 ?              ?         
1 1 1 -18 21  7  o 7.1953  3.2382 -0.2534 0.9786  -0.2534 0.9786  ?       ?       7.1953  3.2382 ?       ?      ?              ?         
1 1 1 -18 21  8  o 12.897  4.4402 0.0000  0.0000  ?       ?       2.0742  1.3885  ?       ?      12.897  4.4402 ?              ?         
1 1 1 -18 21  9  o 12.437  3.1471 0.0000  0.0000  ?       ?       1.8113  0.7839  ?       ?      12.437  3.1471 ?              ?         
1 1 1 -18 21  10 o 17.998  1.4596 3.6995  0.4257  3.9326  0.4889  2.9694  0.8654  19.603  1.2471 16.393  2.6395 3.209045       2.919285  
1 1 1 -18 21  11 o 18.000  1.6368 3.9522  0.4677  4.4483  0.5528  2.7027  0.8773  20.796  1.3290 15.203  2.9918 5.593159       3.273670  
1 1 1 -18 21  12 o 23.616  1.3177 5.7372  0.6224  5.7372  0.6224  ?       ?       23.616  1.3177 ?       ?      ?              ?         
1 1 1 -18 21  13 o 9.6069  1.9740 0.8807  0.2900  0.8020  0.3085  1.4812  0.8523  8.5076  1.8639 10.706  3.4804 -2.198602      3.948060  
1 1 1 -18 21  14 o 11.933  1.9758 1.4294  0.3340  1.3151  0.3560  2.2663  0.9633  11.107  1.6028 12.759  3.6118 -1.652595      3.951508  
1 1 1 -18 21  15 o 5.8180  1.5900 0.2968  0.2943  0.5308  0.3200  -0.9851 0.7491  6.7854  2.1245 4.8507  2.3661 1.934696       3.179913  
1 1 1 -18 21  16 o 7.7724  3.1746 0.0000  0.0000  ?       ?       0.6361  0.7826  ?       ?      7.7724  3.1746 ?              ?         
1 1 1 -18 21  17 o 8.4315  2.6941 0.6639  0.8864  0.2730  1.0561  1.5958  1.6305  7.2965  3.3159 9.5665  4.2471 -2.270048      5.388282  
1 1 1 -18 21  18 o 21.799  1.5398 5.9108  0.5995  7.7738  0.8014  3.5442  0.9032  26.828  1.4936 16.770  2.6931 10.05868       3.079554  
1 1 1 -18 21  19 o 23.615  1.3956 5.9932  0.6591  5.9932  0.6591  ?       ?       23.615  1.3956 ?       ?      ?              ?         
1 1 1 -18 21  20 o 8.3818  1.8034 1.0301  0.3136  1.0900  0.3393  0.6782  0.8224  9.5975  1.8332 7.1660  3.1061 2.431533       3.606766  
1 1 1 -18 21  21 o 4.8357  1.6647 -0.2120 0.3425  -0.1497 0.3626  -0.7256 1.0416  4.0643  1.8813 5.6071  2.7469 -1.542762      3.329379  
1 1 1 -18 21  22 o 9.3671  2.2089 1.1343  0.4076  1.1343  0.4076  ?       ?       9.3671  2.2089 ?       ?      ?              ?         
1 1 1 -18 22  1  o 7.8972  1.9156 0.5905  0.2687  0.6007  0.2837  0.5019  0.8391  7.4745  1.8943 8.3199  3.3301 -0.8453846     3.831177  
1 1 1 -18 22  2  o 29.060  1.0638 8.6337  0.6179  8.7834  0.8922  8.4957  0.8566  29.294  1.5229 28.826  1.4858 0.4678268      2.127616  
1 1 1 -18 22  3  o 40.144  1.8988 16.727  1.5245  16.727  1.5245  ?       ?       40.144  1.8988 ?       ?      ?              ?         
1 1 1 -18 22  4  o 17.685  1.4354 3.1997  0.5077  3.1997  0.5077  ?       ?       17.685  1.4354 ?       ?      ?              ?         
1 1 1 -18 22  5  o 26.200  2.6005 7.4208  1.3627  7.4208  1.3627  ?       ?       26.200  2.6005 ?       ?      ?              ?         
1 1 1 -18 22  6  o 15.094  2.0657 3.0731  0.4684  1.7564  1.0569  3.3950  0.5226  12.003  3.8736 18.185  1.4368 -6.181888      4.131466  
1 1 1 -18 22  7  o 10.726  1.0893 1.2072  0.2227  1.5374  0.3231  0.9081  0.3075  12.250  1.3188 9.2019  1.7342 3.048045       2.178670  
1 1 1 -18 22  8  o 9.5573  1.0950 0.9640  0.2033  0.8605  0.2900  1.0641  0.2852  8.9527  1.6815 10.162  1.4032 -1.209005      2.190088  
1 1 1 -18 22  9  o 11.693  3.3709 0.0000  0.0000  ?       ?       1.6757  0.8316  ?       ?      11.693  3.3709 ?              ?         
1 1 1 -18 22  10 o 20.209  1.2978 4.1968  0.5245  4.1968  0.5245  ?       ?       20.209  1.2978 ?       ?      ?              ?         
1 1 1 -18 22  11 o 22.039  2.2302 0.0000  0.0000  ?       ?       5.3253  0.9830  ?       ?      22.039  2.2302 ?              ?         
1 1 1 -18 22  12 o 15.459  1.8734 2.7468  0.4130  2.7084  0.4522  2.9399  1.0141  16.063  1.4076 14.855  3.4723 1.208567       3.746744  
1 1 1 -18 22  13 o 8.2261  1.5824 0.9506  0.3076  1.1852  0.3384  -0.1682 0.7388  10.508  1.6099 5.9437  2.7248 4.564624       3.164837  
1 1 1 -18 22  14 o 16.109  1.5291 3.4130  0.5539  7.4647  0.7941  -0.4278 0.7731  26.534  1.4964 5.6839  2.6670 20.84984       3.058112  
1 1 1 -18 22  15 o 24.575  1.3839 6.8827  0.6454  9.2090  0.9180  4.6084  0.9077  29.240  1.5698 19.909  2.2795 9.330393       2.767724  
1 1 1 -18 22  16 o 14.383  2.6885 1.7227  0.9321  -0.3313 1.0714  8.1163  1.8903  6.5224  3.0823 22.243  4.4058 -15.72086      5.376987  
1 1 1 -18 22  17 o 22.885  2.1377 0.0000  0.0000  ?       ?       6.1233  0.9784  ?       ?      22.885  2.1377 ?              ?         
1 1 1 -18 22  19 o 5.0041  2.4421 0.0000  0.0000  ?       ?       -0.7531 0.8016  ?       ?      5.0041  2.4421 ?              ?         
1 1 1 -18 22  20 o 13.881  1.8577 3.4588  0.5576  4.7173  0.6829  0.9423  0.9657  20.248  1.6864 7.5135  3.3106 12.73484       3.715357  
1 1 1 -18 22  21 o 16.354  1.7922 2.6129  0.4376  2.1573  0.4700  5.5765  1.1989  13.636  1.7235 19.073  3.1429 -5.437163      3.584456  
1 1 1 -18 23  1  o 11.745  0.9765 1.3900  0.2265  1.7453  0.3437  1.1174  0.3010  13.062  1.3157 10.428  1.4433 2.634315       1.953031  
1 1 1 -18 23  2  o 7.5310  1.0907 0.4710  0.2239  1.3675  0.3263  -0.3266 0.3078  11.538  1.4141 3.5237  1.6610 8.014517       2.181384  
1 1 1 -18 23  3  o 15.311  1.7447 2.1810  0.3550  3.1884  1.0254  2.0438  0.3784  16.503  3.2217 14.118  1.3400 2.384508       3.489320  
1 1 1 -18 23  4  o 8.9990  1.3300 0.9269  0.2435  0.3960  0.3549  1.3990  0.3347  6.3474  2.2390 11.651  1.4362 -5.303107      2.660058  
1 1 1 -18 23  5  o 18.622  0.8906 3.3753  0.3231  2.7360  0.4061  4.4787  0.5335  16.345  1.2422 20.898  1.2764 -4.553493      1.781126  
1 1 1 -18 23  6  o 8.2063  1.8552 0.0000  0.0000  ?       ?       0.7362  0.2974  ?       ?      8.2063  1.8552 ?              ?         
1 1 1 -18 23  7  o 33.807  1.6544 11.935  1.1186  11.935  1.1186  ?       ?       33.807  1.6544 ?       ?      ?              ?         
1 1 1 -18 23  8  o 9.8024  1.1943 0.9845  0.2237  0.7056  0.2902  1.3930  0.3512  8.0253  1.8454 11.579  1.5166 -3.554043      2.388622  
1 1 1 -18 23  9  o 9.2224  1.2526 0.8835  0.2237  0.5357  0.2912  1.3844  0.3494  6.9434  1.9922 11.501  1.5190 -4.558132      2.505228  
1 1 1 -18 23  10 o 21.873  1.5866 5.3748  0.6166  5.3748  0.7275  5.3748  1.1618  22.459  1.6196 21.287  2.7289 1.172220       3.173279  
1 1 1 -18 23  11 o 8.5297  1.2879 1.1299  0.3295  1.7181  0.3573  -2.2134 0.8517  12.769  1.3989 4.2901  2.1627 8.479344       2.575705  
1 1 1 -18 23  12 o 16.157  1.8186 3.7801  0.4696  4.8817  0.5763  1.6034  0.8102  21.559  1.3367 10.755  3.3827 10.80398       3.637247  
1 1 1 -18 23  13 o 11.806  1.5973 0.6629  0.2830  0.3043  0.2986  3.8282  0.8870  5.5475  2.0438 18.064  2.4553 -12.51608      3.194589  
1 1 1 -18 23  14 o 11.111  4.7449 0.0000  0.0000  ?       ?       2.8350  1.8677  ?       ?      11.111  4.7449 ?              ?         
1 1 1 -18 23  15 o 6.6528  2.9510 0.0000  0.0000  ?       ?       0.2404  0.7850  ?       ?      6.6528  2.9510 ?              ?         
1 1 1 -18 23  16 o 21.821  2.1725 0.0000  0.0000  ?       ?       5.6129  0.9481  ?       ?      21.821  2.1725 ?              ?         
1 1 1 -18 23  17 f 20.192  1.6422 5.2584  0.5767  6.4091  0.7473  3.5645  0.9067  24.151  1.5471 16.233  2.8971 7.918669       3.284325  
1 1 1 -18 23  18 o 11.385  2.1708 1.3715  0.3573  1.1876  0.3789  2.8512  1.0746  10.009  1.9627 12.762  3.8726 -2.753552      4.341552  
1 1 1 -18 23  19 o 8.2721  3.5179 0.0000  0.0000  ?       ?       1.3707  1.0190  ?       ?      8.2721  3.5179 ?              ?         
1 1 1 -18 24  1  f 13.140  2.1534 1.6969  0.3578  2.5010  1.1836  1.6160  0.3754  13.795  4.0358 12.486  1.5033 1.308835       4.306705  
1 1 1 -18 24  2  o 15.370  1.4236 0.0000  0.0000  ?       ?       2.4397  0.4376  ?       ?      15.370  1.4236 ?              ?         
1 1 1 -18 24  3  o 27.128  1.0135 7.5519  0.5475  8.1600  0.8225  7.0682  0.7335  28.082  1.4645 26.173  1.4013 1.909096       2.026921  
1 1 1 -18 24  4  o 16.431  0.9798 2.4613  0.2987  1.5321  0.3634  4.3993  0.5248  12.157  1.4945 20.704  1.2674 -8.546634      1.959508  
1 1 1 -18 24  5  o 23.372  0.9695 5.6292  0.4527  5.4068  0.6233  5.8775  0.6585  22.889  1.3616 23.854  1.3803 -0.9653225     1.938931  
1 1 1 -18 24  6  o 13.905  0.9713 1.9981  0.2689  1.9376  0.3615  2.0729  0.4023  13.689  1.3205 14.121  1.4246 -0.4318800     1.942500  
1 1 1 -18 24  7  o 5.5670  1.9844 0.3083  0.2794  0.3083  0.2794  ?       ?       5.5670  1.9844 ?       ?      ?              ?         
1 1 1 -18 24  8  o 14.326  1.8515 2.2548  0.3716  2.1751  0.4024  2.7156  0.9673  14.392  1.3981 14.260  3.4289 0.1324968      3.702980  
1 1 1 -18 24  9  o 14.261  1.7495 2.0042  0.3487  1.8357  0.3750  3.0835  0.9488  13.175  1.4230 15.346  3.1966 -2.171020      3.498968  
1 1 1 -18 24  10 o 4.8206  2.0209 0.0000  0.0000  ?       ?       0.1054  0.3284  ?       ?      4.8206  2.0209 ?              ?         
1 1 1 -18 24  11 f 17.299  0.9774 3.1347  0.3371  2.8951  0.4562  3.4231  0.5005  16.579  1.3757 18.019  1.3888 -1.439774      1.954840  
1 1 1 -18 24  12 o 6.8168  2.3605 -1.8853 0.9970  -3.6789 1.2707  0.9867  1.6079  4.7990  2.4472 8.8346  4.0373 -4.035587      4.721071  
1 1 1 -18 24  13 o 5.1709  1.6922 -0.0693 0.2720  -0.1016 0.2907  0.1580  0.7705  3.8537  1.7479 6.4881  2.8981 -2.634384      3.384371  
1 1 1 -18 24  14 o 11.312  1.8164 1.6815  0.3265  1.7181  0.3588  1.5056  0.7869  12.644  1.4190 9.9805  3.3443 2.663639       3.632894  
1 1 1 -18 24  15 o 4.3483  2.1701 0.0000  0.0000  ?       ?       -1.5167 0.7732  ?       ?      4.3483  2.1701 ?              ?         
1 1 1 -18 24  16 o 12.681  1.7626 1.8364  0.3499  1.6653  0.3870  2.6029  0.8191  12.195  1.5866 13.168  3.1481 -0.9735775     3.525286  
1 1 1 -18 24  17 o 9.0619  1.9077 1.2276  0.3558  1.2989  0.3852  0.8132  0.9286  10.488  1.9065 7.6354  3.3050 2.852881       3.815477  
1 1 1 -18 24  18 o 7.0272  1.5240 0.6886  0.3706  1.1876  0.3972  -2.6745 1.0311  9.7242  2.1018 4.3302  2.2073 5.394008       3.047909  
1 1 1 -18 25  1  o 14.202  0.8994 2.0954  0.2539  1.9015  0.3670  2.2734  0.3516  13.538  1.3553 14.867  1.1826 -1.329176      1.798741  
1 1 1 -18 25  3  o 14.696  1.3728 2.2556  0.4035  2.2556  0.4035  ?       ?       14.696  1.3728 ?       ?      ?              ?         
1 1 1 -18 25  4  o 12.025  1.5253 1.5305  0.3668  1.5305  0.3668  ?       ?       12.025  1.5253 ?       ?      ?              ?         
1 1 1 -18 25  5  o 13.550  1.3558 1.9235  0.3674  1.9235  0.3674  ?       ?       13.550  1.3558 ?       ?      ?              ?         
1 1 1 -18 25  6  o 5.6108  1.6459 0.1982  0.3082  0.4116  0.3287  -1.3546 0.8867  6.1730  2.1569 5.0486  2.4867 1.124337       3.291780  
1 1 1 -18 25  8  o 18.728  1.3853 0.0000  0.0000  ?       ?       3.6872  0.5189  ?       ?      18.728  1.3853 ?              ?         
1 1 1 -18 25  9  f 19.615  1.3341 0.0000  0.0000  ?       ?       4.0496  0.5234  ?       ?      19.615  1.3341 ?              ?         
1 1 1 -18 25  10 o 15.768  3.8501 3.7951  1.2053  3.7951  1.2053  ?       ?       15.768  3.8501 ?       ?      ?              ?         
1 1 1 -18 25  11 o 5.1073  1.4550 0.1494  0.2348  -0.0236 0.3118  0.3760  0.3569  4.2330  1.8711 5.9816  2.2287 -1.748592      2.910010  
1 1 1 -18 25  12 o 3.9983  1.7996 0.0000  0.0000  ?       ?       -0.0727 0.3023  ?       ?      3.9983  1.7996 ?              ?         
1 1 1 -18 25  14 f 15.029  1.4393 2.4584  0.4326  2.4584  0.4326  ?       ?       15.029  1.4393 ?       ?      ?              ?         
1 1 1 -18 25  15 f 8.0536  1.9233 0.9171  0.3489  0.9794  0.3760  0.5301  0.9367  8.9264  2.1321 7.1807  3.2017 1.745714       3.846613  
1 1 1 -18 25  16 o 11.647  2.0202 2.1164  0.4095  2.1525  0.4484  1.9347  1.0053  13.723  1.6338 9.5714  3.6954 4.151858       4.040416  
1 1 1 -18 25  17 o 11.335  1.6994 2.4032  0.4627  3.0230  0.5238  0.2040  0.9867  16.298  1.6071 6.3723  2.9949 9.925361       3.398872  
1 1 1 -18 26  1  f 4.7565  1.9461 0.1363  0.2946  0.1363  0.2946  ?       ?       4.7565  1.9461 ?       ?      ?              ?         
1 1 1 -18 26  2  o 25.677  1.3693 0.0000  0.0000  ?       ?       6.9572  0.7032  ?       ?      25.677  1.3693 ?              ?         
1 1 1 -18 26  3  o 3.3565  1.6116 -0.3894 0.3129  -0.3894 0.3129  ?       ?       3.3565  1.6116 ?       ?      ?              ?         
1 1 1 -18 26  4  o 5.5665  1.6369 0.1697  0.3152  0.4021  0.3444  -1.0295 0.7823  6.1656  2.2026 4.9673  2.4221 1.198373       3.273788  
1 1 1 -18 26  6  o 13.868  1.4017 2.0336  0.3888  2.0336  0.3888  ?       ?       13.868  1.4017 ?       ?      ?              ?         
1 1 1 -18 26  7  o 16.208  0.9387 2.6940  0.2996  3.3149  0.4763  2.2878  0.3853  17.694  1.3460 14.722  1.3086 2.972170       1.877325  
1 1 1 -18 26  8  o 13.117  1.8525 2.9899  0.4222  0.7871  1.0053  3.4618  0.4653  8.1222  3.4753 18.112  1.2844 -9.989641      3.705037  
1 1 1 -18 26  9  o 12.872  1.6503 0.0000  0.0000  ?       ?       1.8120  0.4249  ?       ?      12.872  1.6503 ?              ?         
1 1 1 -18 26  10 f 6.0011  2.1685 0.0000  0.0000  ?       ?       0.3992  0.3347  ?       ?      6.0011  2.1685 ?              ?         
1 1 1 -18 26  11 o 15.252  0.9722 2.4022  0.2910  3.0894  0.4660  1.9626  0.3727  16.977  1.3723 13.528  1.3774 3.448744       1.944387  
1 1 1 -18 26  12 o 14.265  1.4530 2.2128  0.4145  2.2128  0.4145  ?       ?       14.265  1.4530 ?       ?      ?              ?         
1 1 1 -18 26  13 o 4.5477  1.5041 -0.2233 0.3411  0.0981  0.3662  -2.3332 0.9383  4.7946  2.0754 4.3009  2.1775 0.4937901      3.008157  
1 1 1 -18 26  14 o 4.9318  1.5430 0.0302  0.3218  0.3166  0.3430  -2.0718 0.9294  5.4805  2.1499 4.3831  2.2140 1.097408       3.086078  
1 1 1 -18 26  15 o 12.625  1.9774 2.6351  0.4484  2.8770  0.5055  1.7418  0.9714  15.954  1.5843 9.2953  3.6235 6.658790       3.954717  
1 1 1 -18 27  1  o 17.502  1.5879 3.7599  0.4883  4.4704  0.6253  2.6495  0.7817  20.439  1.5295 14.564  2.7832 5.875487       3.175775  
1 1 1 -18 27  2  o 9.2392  1.5549 1.2966  0.3430  1.7055  0.3885  -0.1500 0.7306  12.601  1.5415 5.8779  2.7009 6.722708       3.109776  
1 1 1 -18 27  3  o 19.836  0.9542 3.9820  0.3699  5.1881  0.6049  3.2616  0.4675  22.113  1.3677 17.560  1.3311 4.553085       1.908500  
1 1 1 -18 27  4  o 17.630  0.9896 3.2436  0.3405  3.6265  0.5561  3.0140  0.4306  18.351  1.5152 16.908  1.2733 1.443066       1.979198  
1 1 1 -18 27  5  o 16.956  0.9472 3.0478  0.3205  2.8054  0.4492  3.2992  0.4575  16.237  1.3833 17.675  1.2942 -1.437693      1.894346  
1 1 1 -18 27  6  f 8.1899  2.0556 0.8795  0.3778  0.4836  1.0835  0.9343  0.4032  7.6270  3.4209 8.7527  2.2804 -1.125710      4.111275  
1 1 1 -18 27  7  o 6.1451  2.2074 0.0000  0.0000  ?       ?       0.4235  0.3463  ?       ?      6.1451  2.2074 ?              ?         
1 1 1 -18 27  8  o 2.7872  1.3936 0.0000  0.0000  ?       ?       -0.8564 0.3331  ?       ?      2.7872  1.3936 ?              ?         
1 1 1 -18 27  9  o 20.410  1.4637 4.5099  0.5975  4.5099  0.5975  ?       ?       20.410  1.4637 ?       ?      ?              ?         
1 1 1 -18 27  10 o 5.2371  2.0382 0.2679  0.3071  0.2679  0.3071  ?       ?       5.2371  2.0382 ?       ?      ?              ?         
1 1 1 -18 27  11 o 3.7231  1.7650 -0.2983 0.3538  -0.2983 0.3538  ?       ?       3.7231  1.7650 ?       ?      ?              ?         
1 1 1 -18 27  12 o 5.6702  1.7384 0.2555  0.3280  0.3329  0.3610  -0.1108 0.7855  5.6094  2.2039 5.7311  2.6890 -0.1216650     3.476771  
1 1 1 -18 27  13 o 5.8386  1.8596 -0.0636 0.3266  -0.2696 0.3547  1.0875  0.8382  3.7425  1.7709 7.9346  3.2706 -4.192067      3.719248  
1 1 1 -18 28  1  o 15.375  1.3497 2.5133  0.4151  2.5133  0.4151  ?       ?       15.375  1.3497 ?       ?      ?              ?         
1 1 1 -18 28  2  o 10.282  1.6060 1.1539  0.3302  1.1539  0.3302  ?       ?       10.282  1.6060 ?       ?      ?              ?         
1 1 1 -18 28  3  o 7.0300  2.0594 0.4461  0.3177  0.7547  1.0763  0.4167  0.3325  7.9714  3.5039 6.0886  2.1651 1.882784       4.118896  
1 1 1 -18 28  4  o 7.4029  1.4885 0.6556  0.2498  0.3427  0.3543  0.9649  0.3522  5.7718  2.2027 9.0339  2.0025 -3.262156      2.976919  
1 1 1 -18 28  5  o 15.320  1.3519 2.5101  0.4142  2.5101  0.4142  ?       ?       15.320  1.3519 ?       ?      ?              ?         
1 1 1 -18 28  6  o 15.382  1.3845 2.5411  0.4259  2.5411  0.4259  ?       ?       15.382  1.3845 ?       ?      ?              ?         
1 1 1 -18 28  7  o 12.470  1.6450 0.0000  0.0000  ?       ?       1.7287  0.4103  ?       ?      12.470  1.6450 ?              ?         
1 1 1 -18 28  8  o 8.0138  2.0361 0.7960  0.3271  0.7960  0.3271  ?       ?       8.0138  2.0361 ?       ?      ?              ?         
1 1 1 -18 28  9  o 20.128  1.5036 4.6995  0.5465  4.5551  0.6479  5.0553  1.0174  20.298  1.5960 19.958  2.5488 0.3405495      3.007242  
1 1 1 -18 28  10 o 8.1702  1.6750 1.0636  0.3433  1.3054  0.3855  0.1364  0.7548  10.387  1.9279 5.9536  2.7397 4.433217       3.349988  
1 1 1 -18 28  11 o 7.1541  1.5558 0.7671  0.3444  1.1311  0.3754  -1.1650 0.8649  9.5542  2.0261 4.7539  2.3615 4.800343       3.111609  
1 1 1 -18 29  1  o 9.9330  2.1404 1.3655  0.3869  1.4312  1.1416  1.3570  0.4112  9.1163  3.7915 10.750  1.9875 -1.633452      4.280854  
1 1 1 -18 29  2  o 5.1277  1.3986 0.2159  0.2181  -0.0068 0.3204  0.4085  0.2978  4.2907  1.8965 5.9647  2.0562 -1.674023      2.797296  
1 1 1 -18 29  3  o 5.6432  2.1182 0.0000  0.0000  ?       ?       0.3420  0.3236  ?       ?      5.6432  2.1182 ?              ?         
1 1 1 -18 29  4  o 6.7249  1.4874 0.5414  0.2304  0.7739  0.3416  0.3474  0.3121  7.8594  2.1230 5.5904  2.0838 2.269011       2.974827  
1 1 1 -18 29  7  o 5.4675  1.7457 -0.4922 0.3104  -0.8048 0.3403  1.0561  0.7572  2.8552  1.4270 8.0797  3.1866 -5.224529      3.491499  
1 1 1 -18 29  8  o 5.6180  1.5843 0.3244  0.3051  0.5547  0.3350  -0.7982 0.7394  6.5615  2.1820 4.6745  2.2977 1.886992       3.168661  
1 1 1 -18 29  9  o 5.6934  1.6953 0.3201  0.3225  0.4509  0.3552  -0.2929 0.7691  6.0472  2.2292 5.3396  2.5548 0.7076402      3.390595  
1 1 1 -18 30  3  o 5.2825  1.4041 0.2751  0.2137  0.4671  0.3019  0.0823  0.3024  6.1600  2.0713 4.4051  1.8962 1.754864       2.808165  
1 1 1 -18 30  4  o 10.022  1.7980 0.8331  0.2988  0.4895  0.3241  2.7826  0.7719  6.2207  2.1448 13.823  2.8864 -7.601892      3.596044  
1 1 1 -18 30  5  o 10.301  1.8347 1.3894  0.3329  1.3070  0.3773  1.6789  0.7073  10.431  1.8767 10.171  3.1531 0.2597284      3.669347  
1 1 1 -18 30  6  o 8.3866  1.3139 1.1108  0.3595  1.8032  0.3998  -1.8104 0.8213  12.617  1.5846 4.1562  2.0962 8.460703       2.627728  
1 1 1 -18 31  1  o 4.6238  1.4328 -0.0301 0.2945  0.3111  0.3332  -1.2473 0.6293  5.3849  2.1169 3.8627  1.9314 1.522147       2.865571  
1 1 1 -18 31  2  o 14.163  1.5001 2.5400  0.3673  2.6446  0.4433  2.3106  0.6562  15.421  1.4374 12.905  2.6334 2.516032       3.000138  
1 1 1 -17 -21 5  o 10.264  1.6847 0.0000  0.0000  ?       ?       1.2126  0.3458  ?       ?      10.264  1.6847 ?              ?         
1 1 1 -17 -21 7  o 4.2178  1.6149 0.1660  0.1909  0.1660  0.1909  ?       ?       4.2178  1.6149 ?       ?      ?              ?         
1 1 1 -17 -21 8  o 8.1001  2.0270 0.0000  0.0000  ?       ?       0.8258  0.3279  ?       ?      8.1001  2.0270 ?              ?         
1 1 1 -17 -21 9  o 3.5235  1.6650 0.0000  0.0000  ?       ?       -0.2464 0.3126  ?       ?      3.5235  1.6650 ?              ?         
1 1 1 -17 -21 10 o 7.8079  1.9381 0.0000  0.0000  ?       ?       0.7542  0.3016  ?       ?      7.8079  1.9381 ?              ?         
1 1 1 -17 -21 11 o 15.038  2.1178 0.0000  0.0000  ?       ?       2.7923  0.6370  ?       ?      15.038  2.1178 ?              ?         
1 1 1 -17 -21 12 o 4.0362  1.4149 -1.0906 0.4407  -1.9540 0.6770  -0.4555 0.5806  3.5639  1.8139 4.5084  2.1721 -0.9444540     2.829895  
1 1 1 -17 -21 13 o 5.7347  1.8006 0.2319  0.4132  0.2554  0.5725  0.2064  0.5970  5.7643  2.5432 5.7051  2.5496 0.5917692E-01  3.601137  
1 1 1 -17 -21 14 o 7.6977  1.8474 0.3607  0.4736  1.9758  0.7087  -0.9423 0.6366  11.236  3.0682 4.1595  2.0585 7.076431       3.694699  
1 1 1 -17 -21 15 o 5.3223  1.7271 -0.2791 0.4331  0.5856  0.6708  -0.8971 0.5672  6.7156  2.8551 3.9291  1.9441 2.786497       3.454126  
1 1 1 -17 -21 16 o 4.4077  1.5182 -0.6579 0.4350  -0.9318 0.6392  -0.4215 0.5938  4.1979  2.0739 4.6174  2.2178 -0.4195356     3.036370  
1 1 1 -17 -21 17 o 9.1667  2.0279 1.3137  0.4486  0.8140  0.6535  1.7588  0.6168  7.3334  2.9374 11.000  2.7966 -3.666549      4.055726  
1 1 1 -17 -21 18 o 7.8664  2.1505 0.9994  0.4690  1.1255  0.7881  0.9302  0.5836  7.9894  3.2151 7.7434  2.8570 0.2460003      4.301082  
1 1 1 -17 -20 1  o 6.7674  1.5409 0.2378  0.2426  -0.0826 0.2750  1.3610  0.5150  3.6896  1.6809 9.8453  2.5830 -6.155684      3.081786  
1 1 1 -17 -20 2  o 5.4554  1.4876 0.3247  0.2170  0.3389  0.2539  0.2861  0.4183  5.3999  1.8949 5.5110  2.2938 -0.1110606     2.975229  
1 1 1 -17 -20 3  o 7.2467  1.1770 0.0466  0.2260  -0.4797 0.2601  1.6660  0.4562  2.7161  1.3377 11.777  1.9369 -9.061206      2.353943  
1 1 1 -17 -20 4  f 3.8778  1.2284 -0.0491 0.1995  0.0832  0.2380  -0.3618 0.3658  4.0863  1.7170 3.6692  1.7571 0.4170291      2.456749  
1 1 1 -17 -20 5  o 6.0077  1.2534 0.4629  0.1950  0.6605  0.2263  -0.1088 0.3848  7.6606  1.5309 4.3548  1.9850 3.305804       2.506798  
1 1 1 -17 -20 7  o 8.7637  1.9677 0.0000  0.0000  ?       ?       0.9351  0.3364  ?       ?      8.7637  1.9677 ?              ?         
1 1 1 -17 -20 9  o 5.6064  1.2223 0.3851  0.1613  0.4894  0.1941  0.1525  0.2898  6.5554  1.5106 4.6574  1.9221 1.898027       2.444632  
1 1 1 -17 -20 10 o 4.4483  1.1231 0.1579  0.1535  0.3605  0.1946  -0.1757 0.2498  5.6013  1.6360 3.2954  1.5391 2.305975       2.246182  
1 1 1 -17 -20 11 o 8.7830  1.6377 1.0965  0.2703  0.6385  0.6888  1.1798  0.2939  7.1437  2.9565 10.422  1.4099 -3.278690      3.275497  
1 1 1 -17 -20 13 f 10.958  1.3604 1.1680  0.2030  1.0739  0.2172  1.8217  0.5724  10.101  1.0749 11.814  2.4995 -1.712118      2.720837  
1 1 1 -17 -20 14 o 4.5338  1.5752 0.2194  0.1751  0.2194  0.1751  ?       ?       4.5338  1.5752 ?       ?      ?              ?         
1 1 1 -17 -20 15 o 4.3603  1.1827 0.0059  0.1490  -0.1624 0.1755  0.4409  0.2821  2.6762  1.2593 6.0445  2.0024 -3.368340      2.365462  
1 1 1 -17 -20 16 o 7.0252  1.7502 0.0276  0.4666  -1.7838 0.6963  1.5047  0.6287  3.8123  1.9238 10.238  2.9243 -6.425791      3.500364  
1 1 1 -17 -20 17 o 7.4872  2.0866 0.7455  0.4584  0.7072  0.7151  0.7722  0.5973  7.4024  3.0309 7.5719  2.8687 -0.1695271     4.173250  
1 1 1 -17 -20 18 o 5.5043  1.7938 -0.0116 0.4594  -0.0320 0.6750  0.0060  0.6269  5.5391  2.5650 5.4695  2.5084 0.6959009E-01  3.587655  
1 1 1 -17 -20 19 o 9.2624  2.0513 1.4530  0.5058  0.5911  0.8205  1.9815  0.6424  6.8042  3.0178 11.721  2.7792 -4.916566      4.102572  
1 1 1 -17 -20 20 o 6.7484  1.9612 -0.2783 0.5291  1.7047  0.8286  -1.6434 0.6875  9.6913  3.4208 3.8055  1.9193 5.885743       3.922499  
1 1 1 -17 -20 21 o 3.5794  1.8062 0.0000  0.0000  ?       ?       -1.5256 0.6136  ?       ?      3.5794  1.8062 ?              ?         
1 1 1 -17 -19 1  o 11.854  1.4459 0.0000  0.0000  ?       ?       1.5274  0.3428  ?       ?      11.854  1.4459 ?              ?         
1 1 1 -17 -19 2  o 3.0473  1.4312 -0.1879 0.2246  -0.1879 0.2246  ?       ?       3.0473  1.4312 ?       ?      ?              ?         
1 1 1 -17 -19 5  o 2.9166  1.3655 -0.1628 0.1985  -0.1628 0.1985  ?       ?       2.9166  1.3655 ?       ?      ?              ?         
1 1 1 -17 -19 6  f 8.3197  1.1231 0.7948  0.1701  0.8442  0.2084  0.6958  0.2948  8.9605  1.1626 7.6788  1.9220 1.281693       2.246260  
1 1 1 -17 -19 7  o 6.1988  1.5307 0.4334  0.1889  0.4334  0.1889  ?       ?       6.1988  1.5307 ?       ?      ?              ?         
1 1 1 -17 -19 8  o 5.1223  1.0159 0.1568  0.1722  0.6325  0.2209  -0.5801 0.2749  7.5252  1.5208 2.7194  1.3475 4.805806       2.031858  
1 1 1 -17 -19 9  o 4.1385  1.0755 0.0225  0.1582  0.3514  0.2051  -0.4602 0.2484  5.5775  1.6916 2.6994  1.3285 2.878145       2.150901  
1 1 1 -17 -19 10 o 11.946  0.9098 1.5242  0.2146  1.5910  0.2862  1.4385  0.3243  12.310  1.1623 11.582  1.4001 0.7280931      1.819663  
1 1 1 -17 -19 11 o 13.192  0.8735 1.7555  0.2228  1.5353  0.2755  2.1711  0.3785  12.105  1.1380 14.279  1.3255 -2.174191      1.746992  
1 1 1 -17 -19 12 o 11.679  1.0340 1.4179  0.2415  1.4179  0.2415  ?       ?       11.679  1.0340 ?       ?      ?              ?         
1 1 1 -17 -19 14 o 2.5050  1.2477 0.0000  0.0000  ?       ?       -0.5917 0.2495  ?       ?      2.5050  1.2477 ?              ?         
1 1 1 -17 -19 15 o 3.4626  1.4518 0.0427  0.1695  0.0427  0.1695  ?       ?       3.4626  1.4518 ?       ?      ?              ?         
1 1 1 -17 -19 16 o 6.1597  1.9808 0.0000  0.0000  ?       ?       0.4421  0.2765  ?       ?      6.1597  1.9808 ?              ?         
1 1 1 -17 -19 17 o 6.0430  1.9172 0.0000  0.0000  ?       ?       0.4249  0.2597  ?       ?      6.0430  1.9172 ?              ?         
1 1 1 -17 -19 18 o 12.418  0.8349 1.6629  0.2012  2.0911  0.2836  1.2292  0.2854  14.155  1.0018 10.681  1.3360 3.474730       1.669849  
1 1 1 -17 -19 19 o 10.231  1.0442 1.0916  0.1860  2.3817  0.3060  0.3352  0.2343  15.065  1.0156 5.3966  1.8248 9.667936       2.088351  
1 1 1 -17 -19 20 o 8.5092  1.8328 0.5991  0.5059  -1.0053 0.7243  2.1283  0.7071  4.5710  2.2515 12.447  2.8927 -7.876476      3.665640  
1 1 1 -17 -19 21 o 5.5079  1.7738 -0.2580 0.4966  -1.4450 0.7701  0.5871  0.6498  4.2547  2.1273 6.7611  2.8390 -2.506391      3.547573  
1 1 1 -17 -19 22 o 7.6643  2.0371 0.9071  0.4829  0.2234  0.8032  1.2941  0.6044  6.1730  2.8345 9.1557  2.9266 -2.982776      4.074283  
1 1 1 -17 -19 23 o 10.610  2.2770 1.8118  0.5081  2.1573  0.8625  1.6281  0.6288  10.892  3.4976 10.329  2.9163 0.5629435      4.553926  
1 1 1 -17 -18 1  o 2.3278  1.1639 -0.6031 0.2301  -0.6031 0.2301  ?       ?       2.3278  1.1639 ?       ?      ?              ?         
1 1 1 -17 -18 2  o 4.8185  1.3865 0.1674  0.2142  0.2917  0.2408  -0.3039 0.4691  5.2270  1.8443 4.4101  2.0708 0.8169560      2.773016  
1 1 1 -17 -18 3  o 8.2502  1.8105 0.8545  0.3331  0.6544  0.4442  1.1118  0.5036  7.2556  2.5102 9.2448  2.6097 -1.989189      3.620998  
1 1 1 -17 -18 4  o 11.639  1.7243 1.6586  0.3882  1.9452  0.5770  1.4216  0.5248  12.640  2.3700 10.638  2.5051 2.001820       3.448543  
1 1 1 -17 -18 5  o 4.1122  1.4111 -0.6542 0.3603  -0.6122 0.5334  -0.6894 0.4885  4.2796  2.0668 3.9448  1.9218 0.3348193      2.822220  
1 1 1 -17 -18 6  o 15.700  1.3533 2.7425  0.4230  3.1045  0.6324  2.4494  0.5690  16.642  1.8999 14.759  1.9278 1.883335       2.706612  
1 1 1 -17 -18 7  o 3.7379  1.6747 0.0000  0.0000  ?       ?       -0.0665 0.2590  ?       ?      3.7379  1.6747 ?              ?         
1 1 1 -17 -18 9  o 7.9555  1.0055 0.5071  0.1517  0.1649  0.1776  1.4298  0.2917  4.2520  1.5746 11.659  1.2508 -7.406839      2.010939  
1 1 1 -17 -18 10 o 5.3191  1.5655 0.3130  0.1776  0.3130  0.1776  ?       ?       5.3191  1.5655 ?       ?      ?              ?         
1 1 1 -17 -18 11 o 2.7821  1.2745 -0.0983 0.1613  -0.0983 0.1613  ?       ?       2.7821  1.2745 ?       ?      ?              ?         
1 1 1 -17 -18 12 o 4.2798  1.7560 0.0000  0.0000  ?       ?       0.1045  0.2405  ?       ?      4.2798  1.7560 ?              ?         
1 1 1 -17 -18 13 o 5.0893  1.2446 0.2590  0.1388  0.2482  0.1594  0.2929  0.2822  4.7892  1.4995 5.3895  1.9869 -0.6002803     2.489254  
1 1 1 -17 -18 14 o 7.3348  1.1692 0.5627  0.1715  0.5627  0.1715  ?       ?       7.3348  1.1692 ?       ?      ?              ?         
1 1 1 -17 -18 15 o 2.2629  0.8025 -0.4662 0.1382  -0.3496 0.1600  -0.8092 0.2744  2.0898  1.0336 2.4360  1.2279 -0.3462224     1.605059  
1 1 1 -17 -18 16 o 16.162  1.0528 0.0000  0.0000  ?       ?       2.7115  0.3403  ?       ?      16.162  1.0528 ?              ?         
1 1 1 -17 -18 17 o 7.3680  1.0774 0.5613  0.1563  0.3450  0.1999  0.9021  0.2509  5.5409  1.6679 9.1951  1.3644 -3.654229      2.154868  
1 1 1 -17 -18 18 o 10.375  1.0079 1.1879  0.1809  2.0095  0.2722  0.5376  0.2422  13.929  0.9771 6.8201  1.7631 7.109258       2.015744  
1 1 1 -17 -18 19 o 6.6237  1.1527 0.4870  0.1518  0.3854  0.1998  0.6257  0.2334  5.8186  1.6440 7.4288  1.6161 -1.610204      2.305304  
1 1 1 -17 -18 20 o 12.699  1.0113 1.6778  0.2569  1.6778  0.2569  ?       ?       12.699  1.0113 ?       ?      ?              ?         
1 1 1 -17 -18 21 o 9.6353  1.2588 0.0000  0.0000  ?       ?       0.9968  0.2426  ?       ?      9.6353  1.2588 ?              ?         
1 1 1 -17 -18 22 o 11.158  1.8891 1.7106  0.5215  0.4469  0.7333  3.0037  0.7418  6.7578  2.9312 15.559  2.3838 -8.800777      3.778109  
1 1 1 -17 -18 23 o 7.5659  2.0018 0.1730  0.5174  2.0533  0.8286  -1.0287 0.6624  10.928  3.4177 4.2038  2.0851 6.724297       4.003534  
1 1 1 -17 -18 24 o 4.5332  1.5989 -1.0610 0.5224  -1.0593 0.9326  -1.0617 0.6306  5.0254  2.4881 4.0411  2.0087 0.9843154      3.197741  
1 1 1 -17 -17 1  o 14.220  0.7946 2.1263  0.2228  2.2270  0.2961  1.9950  0.3381  14.668  1.0094 13.772  1.2275 0.8962555      1.589203  
1 1 1 -17 -17 2  o 3.6740  1.1579 -0.0522 0.1612  -0.0853 0.1962  0.0166  0.2826  3.1630  1.4352 4.1850  1.8176 -1.021984      2.315893  
1 1 1 -17 -17 3  o 6.2056  1.8937 0.0000  0.0000  ?       ?       0.4400  0.2565  ?       ?      6.2056  1.8937 ?              ?         
1 1 1 -17 -17 4  o 3.3537  1.0692 -0.0993 0.1436  -0.1596 0.1765  0.0186  0.2469  2.7350  1.2817 3.9725  1.7116 -1.237427      2.138321  
1 1 1 -17 -17 5  o 19.747  0.7808 3.9786  0.3063  3.5542  0.4057  4.5405  0.4669  18.545  1.0939 20.948  1.1144 -2.402996      1.561586  
1 1 1 -17 -17 7  o 7.9552  1.0732 0.6526  0.1707  0.6526  0.1707  ?       ?       7.9552  1.0732 ?       ?      ?              ?         
1 1 1 -17 -17 8  o 11.288  0.7700 1.3469  0.1693  1.5172  0.2259  1.1287  0.2558  12.171  0.9281 10.406  1.2289 1.765158       1.539994  
1 1 1 -17 -17 9  o 2.9803  1.4190 0.0000  0.0000  ?       ?       -0.2595 0.2309  ?       ?      2.9803  1.4190 ?              ?         
1 1 1 -17 -17 10 o 7.2487  1.6541 0.2822  0.4148  -1.3070 0.6608  1.3159  0.5329  4.1627  2.0673 10.335  2.5827 -6.172057      3.308192  
1 1 1 -17 -17 11 o 4.4264  1.5138 -0.6859 0.3868  -0.4821 0.6379  -0.8044 0.4865  5.0258  2.3766 3.8271  1.8755 1.198780       3.027539  
1 1 1 -17 -17 12 o 5.4550  1.2283 0.3737  0.1620  0.4782  0.1690  -0.8065 0.5679  6.6527  1.3172 4.2572  2.0737 2.395490       2.456630  
1 1 1 -17 -17 14 o 4.5878  1.1275 0.0993  0.1295  -0.0321 0.1533  0.4271  0.2422  2.9869  1.3171 6.1888  1.8303 -3.201896      2.254986  
1 1 1 -17 -17 15 o 13.300  0.7371 1.7128  0.1896  1.4032  0.2346  2.2963  0.3220  11.684  1.0040 14.915  1.0795 -3.231386      1.474251  
1 1 1 -17 -17 16 o 4.1814  0.9856 0.0868  0.1364  0.3604  0.1714  -0.3860 0.2253  5.7107  1.4868 2.6522  1.2944 3.058448       1.971291  
1 1 1 -17 -17 17 o 3.1073  1.4552 0.0000  0.0000  ?       ?       -0.1890 0.2262  ?       ?      3.1073  1.4552 ?              ?         
1 1 1 -17 -17 18 o 10.202  0.8990 0.9922  0.1744  0.7439  0.2115  1.5192  0.3082  8.4049  1.2584 11.998  1.2843 -3.593244      1.798092  
1 1 1 -17 -17 19 o 7.1924  1.6115 0.0000  0.0000  ?       ?       0.5816  0.2260  ?       ?      7.1924  1.6115 ?              ?         
1 1 1 -17 -17 20 o 4.7017  1.1196 0.1723  0.1323  0.0317  0.1664  0.4137  0.2181  3.3862  1.4300 6.0171  1.7233 -2.630881      2.239291  
1 1 1 -17 -17 21 o 14.087  0.7397 2.0710  0.2079  2.2118  0.2920  1.9264  0.2960  14.598  1.0003 13.577  1.0901 1.020861       1.479479  
1 1 1 -17 -17 22 o 8.4958  1.3378 0.0000  0.0000  ?       ?       0.7726  0.2273  ?       ?      8.4958  1.3378 ?              ?         
1 1 1 -17 -17 23 o 2.9429  0.9679 -0.1726 0.1423  -0.3065 0.2011  -0.0384 0.2014  2.5574  1.2426 3.3284  1.4842 -0.7709842     1.935714  
1 1 1 -17 -17 24 o 8.5889  1.9942 0.9854  0.5070  -0.1362 0.7817  1.7999  0.6662  5.8189  2.7197 11.359  2.9174 -5.540150      3.988462  
1 1 1 -17 -17 25 o 5.4597  1.8324 -0.2258 0.5554  -0.8342 0.9165  0.1273  0.6982  5.1426  2.5330 5.7769  2.6485 -0.6342535     3.664779  
1 1 1 -17 -16 1  o 2.5229  1.2113 -0.2372 0.1767  -0.2372 0.1767  ?       ?       2.5229  1.2113 ?       ?      ?              ?         
1 1 1 -17 -16 2  f 11.540  1.0684 1.3724  0.2466  1.3724  0.2466  ?       ?       11.540  1.0684 ?       ?      ?              ?         
1 1 1 -17 -16 3  o 9.9976  0.8493 0.9610  0.1612  0.8026  0.1940  1.3133  0.2893  8.8043  1.1019 11.191  1.2928 -2.386657      1.698680  
1 1 1 -17 -16 4  o 6.8636  1.0764 0.4408  0.1457  0.2597  0.1771  0.8196  0.2561  4.9373  1.5849 8.7899  1.4569 -3.852589      2.152785  
1 1 1 -17 -16 5  o 11.077  0.7691 1.2389  0.1646  1.1673  0.2052  1.3682  0.2758  10.675  0.9610 11.480  1.2011 -0.8055754     1.538261  
1 1 1 -17 -16 6  o 14.155  0.7152 2.0688  0.2007  2.1743  0.2713  1.9411  0.2984  14.585  0.9300 13.726  1.0869 0.8588867      1.430474  
1 1 1 -17 -16 7  o 19.678  0.7601 3.9437  0.2971  3.6517  0.3931  4.3327  0.4537  18.854  1.0425 20.502  1.1065 -1.648434      1.520281  
1 1 1 -17 -16 8  o 15.673  0.7378 2.5228  0.2308  2.7208  0.3287  2.3301  0.3243  16.293  1.0087 15.053  1.0771 1.240744       1.475667  
1 1 1 -17 -16 9  o 16.165  0.7193 2.6255  0.2300  3.2204  0.3526  2.1845  0.3036  17.738  0.9938 14.592  1.0402 3.145045       1.438621  
1 1 1 -17 -16 10 o 10.661  0.7131 1.1227  0.1469  1.0153  0.1820  1.3236  0.2488  9.9783  0.9118 11.344  1.0966 -1.365701      1.426124  
1 1 1 -17 -16 11 o 11.924  1.0491 0.0000  0.0000  ?       ?       1.4595  0.2502  ?       ?      11.924  1.0491 ?              ?         
1 1 1 -17 -16 12 o 8.8592  1.2516 1.3679  0.2212  1.6657  0.2390  -0.4112 0.5842  12.769  0.9360 4.9496  2.3217 7.819200       2.503295  
1 1 1 -17 -16 13 o 2.8736  1.3554 0.0000  0.0000  ?       ?       -0.2153 0.2056  ?       ?      2.8736  1.3554 ?              ?         
1 1 1 -17 -16 14 f 9.6528  1.8801 1.2113  0.4109  0.5819  0.6533  1.6233  0.5285  7.4968  2.9587 11.809  2.3205 -4.311946      3.760187  
1 1 1 -17 -16 15 f 6.4356  1.8545 0.2049  0.4301  -0.5592 0.6867  0.6984  0.5518  5.1490  2.4494 7.7222  2.7851 -2.573138      3.708957  
1 1 1 -17 -16 16 o 10.297  1.1807 0.0000  0.0000  ?       ?       1.1037  0.2432  ?       ?      10.297  1.1807 ?              ?         
1 1 1 -17 -16 17 o 17.096  0.7264 2.9959  0.2477  3.1944  0.3673  2.8304  0.3354  17.605  1.0430 16.587  1.0112 1.018391       1.452717  
1 1 1 -17 -16 18 o 12.381  0.7416 1.5168  0.1800  1.2561  0.2290  1.9377  0.2910  11.049  1.0365 13.714  1.0610 -2.665301      1.483229  
1 1 1 -17 -16 19 o 2.3064  1.1520 0.0000  0.0000  ?       ?       -0.5677 0.2201  ?       ?      2.3064  1.1520 ?              ?         
1 1 1 -17 -16 20 o 7.1548  1.0575 0.4970  0.1458  0.3263  0.1781  0.8447  0.2541  5.4175  1.5591 8.8921  1.4290 -3.474672      2.114907  
1 1 1 -17 -16 21 o 5.2117  0.9990 0.2813  0.1376  0.5514  0.1819  -0.0808 0.2106  7.1189  1.3268 3.3045  1.4938 3.814403       1.997961  
1 1 1 -17 -16 22 o 4.1791  1.6730 0.0000  0.0000  ?       ?       0.1233  0.2118  ?       ?      4.1791  1.6730 ?              ?         
1 1 1 -17 -16 23 o 7.3822  1.5599 0.0000  0.0000  ?       ?       0.6136  0.2232  ?       ?      7.3822  1.5599 ?              ?         
1 1 1 -17 -16 24 o 8.0637  0.9721 0.7006  0.1524  0.5987  0.2035  0.8306  0.2299  7.3244  1.4404 8.8031  1.3059 -1.478692      1.944219  
1 1 1 -17 -16 25 o 8.1234  1.3085 0.0000  0.0000  ?       ?       0.7091  0.2126  ?       ?      8.1234  1.3085 ?              ?         
1 1 1 -17 -16 26 o 5.6346  1.8728 -0.1443 0.5665  -0.9117 0.9383  0.2958  0.7106  5.1451  2.5348 6.1242  2.7576 -0.9790564     3.745608  
1 1 1 -17 -16 27 o 5.1925  2.5578 -0.8132 0.9246  -0.8132 0.9246  ?       ?       5.1925  2.5578 ?       ?      ?              ?         
1 1 1 -17 -15 1  o 5.9681  1.8780 0.0000  0.0000  ?       ?       0.3939  0.2497  ?       ?      5.9681  1.8780 ?              ?         
1 1 1 -17 -15 2  o 7.6909  1.0781 0.6600  0.1554  0.7209  0.1956  0.5556  0.2561  8.3464  1.1717 7.0353  1.8100 1.311125       2.156197  
1 1 1 -17 -15 3  o 10.309  0.9401 1.1681  0.1781  1.4788  0.2423  0.8028  0.2627  12.021  1.0077 8.5976  1.5875 3.423298       1.880298  
1 1 1 -17 -15 4  o 12.100  0.8138 1.5222  0.1926  1.6176  0.2527  1.3901  0.2975  12.595  1.0031 11.605  1.2816 0.9900331      1.627521  
1 1 1 -17 -15 5  o 3.9819  1.4805 0.1309  0.1573  0.1309  0.1573  ?       ?       3.9819  1.4805 ?       ?      ?              ?         
1 1 1 -17 -15 6  o 19.500  1.3637 0.0000  0.0000  ?       ?       3.9202  0.5318  ?       ?      19.500  1.3637 ?              ?         
1 1 1 -17 -15 7  o 21.932  0.7847 4.9044  0.3441  4.7514  0.4811  5.0647  0.4924  21.580  1.1146 22.284  1.1048 -0.7040806     1.569304  
1 1 1 -17 -15 8  o 20.912  0.7934 4.4659  0.3311  4.4058  0.4827  4.5193  0.4550  20.764  1.1624 21.061  1.0802 -0.2966347     1.586824  
1 1 1 -17 -15 9  o 2.2898  1.0872 -0.1624 0.1347  -0.1624 0.1347  ?       ?       2.2898  1.0872 ?       ?      ?              ?         
1 1 1 -17 -15 10 o 13.313  0.7025 1.7706  0.1855  2.0828  0.2843  1.5392  0.2448  14.318  0.9927 12.308  0.9943 2.009719       1.404998  
1 1 1 -17 -15 11 o 20.962  0.7922 4.4643  0.3309  4.6972  0.4942  4.2751  0.4454  21.444  1.1523 20.481  1.0874 0.9624882      1.584406  
1 1 1 -17 -15 12 o 7.5001  1.5564 0.0000  0.0000  ?       ?       0.6045  0.2257  ?       ?      7.5001  1.5564 ?              ?         
1 1 1 -17 -15 13 o 7.2916  1.1814 0.5440  0.1723  0.5440  0.1723  ?       ?       7.2916  1.1814 ?       ?      ?              ?         
1 1 1 -17 -15 14 o 21.122  0.8149 4.5337  0.3416  4.8112  0.5216  4.3252  0.4521  21.662  1.2040 20.582  1.0983 1.080366       1.629746  
1 1 1 -17 -15 15 o 3.0822  1.3457 -0.0229 0.1565  -0.0229 0.1565  ?       ?       3.0822  1.3457 ?       ?      ?              ?         
1 1 1 -17 -15 16 o 6.8614  1.2627 0.5017  0.1668  0.5017  0.1668  ?       ?       6.8614  1.2627 ?       ?      ?              ?         
1 1 1 -17 -15 17 o 15.144  1.8887 2.7990  0.5390  1.8153  0.7637  3.7758  0.7610  11.823  3.1658 18.464  2.0606 -6.641340      3.777330  
1 1 1 -17 -15 18 o 2.7749  0.9229 -0.2163 0.1297  -0.3165 0.1688  -0.0722 0.2025  2.2592  1.1065 3.2905  1.4773 -1.031358      1.845784  
1 1 1 -17 -15 19 o 3.6419  1.0124 -0.0082 0.1333  0.2265  0.1777  -0.3106 0.2016  4.6925  1.5891 2.5914  1.2548 2.101135       2.024754  
1 1 1 -17 -15 20 o 5.3001  1.5380 0.3062  0.1726  0.3062  0.1726  ?       ?       5.3001  1.5380 ?       ?      ?              ?         
1 1 1 -17 -15 21 o 5.0096  1.5656 0.2718  0.1739  0.2718  0.1739  ?       ?       5.0096  1.5656 ?       ?      ?              ?         
1 1 1 -17 -15 22 o 10.208  0.8601 1.1065  0.1727  1.1884  0.2307  1.0020  0.2606  10.695  1.0784 9.7216  1.3403 0.9732065      1.720234  
1 1 1 -17 -15 24 o 3.7594  1.0691 0.0630  0.1345  0.1840  0.1734  -0.1197 0.2130  4.3363  1.5615 3.1826  1.4607 1.153630       2.138258  
1 1 1 -17 -15 25 o 2.7890  1.3214 0.0000  0.0000  ?       ?       -0.2058 0.1981  ?       ?      2.7890  1.3214 ?              ?         
1 1 1 -17 -15 26 o 4.4645  1.1108 0.1522  0.1397  -0.0388 0.1901  0.3766  0.2059  3.2387  1.4432 5.6902  1.6890 -2.451519      2.221578  
1 1 1 -17 -15 27 o 3.1169  1.4587 0.0000  0.0000  ?       ?       -0.1606 0.2259  ?       ?      3.1169  1.4587 ?              ?         
1 1 1 -17 -15 28 f 14.806  2.2836 2.9622  0.6227  5.1933  1.1634  2.0662  0.7372  18.175  3.3242 11.438  3.1321 6.737115       4.567279  
1 1 1 -17 -14 1  f 21.722  0.7937 4.8119  0.3441  5.0700  0.5071  4.5916  0.4685  22.253  1.1394 21.191  1.1054 1.061399       1.587456  
1 1 1 -17 -14 2  o 11.116  1.1034 0.0000  0.0000  ?       ?       1.2603  0.2453  ?       ?      11.116  1.1034 ?              ?         
1 1 1 -17 -14 3  o 25.345  0.8633 6.5161  0.4353  7.2173  0.6580  5.9704  0.5805  26.537  1.2399 24.154  1.2017 2.383112       1.726674  
1 1 1 -17 -14 4  o 10.979  0.7934 1.2251  0.1676  1.7206  0.2497  0.8193  0.2260  13.021  0.9589 8.9375  1.2643 4.083627       1.586842  
1 1 1 -17 -14 5  o 17.945  0.7301 3.1192  0.2555  4.0499  0.4220  2.5808  0.3210  19.951  1.0576 15.939  1.0069 4.011625       1.460299  
1 1 1 -17 -14 6  o 14.032  0.8803 1.9917  0.2471  1.9917  0.2471  ?       ?       14.032  0.8803 ?       ?      ?              ?         
1 1 1 -17 -14 7  o 20.418  0.7746 4.1776  0.3139  4.8303  0.4803  3.6911  0.4147  21.787  1.1023 19.049  1.0885 2.737600       1.549184  
1 1 1 -17 -14 8  o 15.886  0.7807 2.5099  0.2452  2.9964  0.3827  2.1712  0.3194  17.160  1.1152 14.612  1.0929 2.547977       1.561452  
1 1 1 -17 -14 9  o 5.0407  1.6829 0.0000  0.0000  ?       ?       0.2524  0.1993  ?       ?      5.0407  1.6829 ?              ?         
1 1 1 -17 -14 10 o 23.929  0.9742 5.8134  0.4483  5.6467  0.5586  6.1154  0.7518  23.532  1.1868 24.326  1.5452 -0.7943325     1.948344  
1 1 1 -17 -14 11 o 15.893  0.9485 2.5583  0.3015  2.5583  0.3015  ?       ?       15.893  0.9485 ?       ?      ?              ?         
1 1 1 -17 -14 13 o 2.2949  1.1278 0.0000  0.0000  ?       ?       -0.3537 0.1780  ?       ?      2.2949  1.1278 ?              ?         
1 1 1 -17 -14 14 o 22.070  0.8092 4.9795  0.3566  4.7857  0.5123  5.1617  0.4967  21.637  1.1838 22.503  1.1036 -0.8661690     1.618413  
1 1 1 -17 -14 15 o 13.456  0.6899 1.7643  0.1810  1.5232  0.2271  2.1843  0.2997  12.257  0.9266 14.656  1.0225 -2.399178      1.379849  
1 1 1 -17 -14 16 o 8.3996  0.8297 0.6906  0.1314  0.4916  0.1669  1.0143  0.2129  6.8196  1.2712 9.9796  1.0667 -3.160009      1.659442  
1 1 1 -17 -14 17 o 10.183  1.0741 0.0000  0.0000  ?       ?       1.0572  0.2188  ?       ?      10.183  1.0741 ?              ?         
1 1 1 -17 -14 18 o 12.766  0.6918 1.6610  0.1766  1.6807  0.2498  1.6413  0.2497  12.843  0.9727 12.688  0.9839 0.1543379      1.383539  
1 1 1 -17 -14 19 o 18.311  1.5381 3.7874  0.5517  3.4563  0.8407  4.0380  0.7313  17.371  2.4198 19.251  1.8993 -1.879961      3.076161  
1 1 1 -17 -14 20 o 10.444  0.7845 1.1281  0.1636  1.1531  0.2270  1.1011  0.2360  10.575  1.0735 10.313  1.1444 0.2621279      1.569062  
1 1 1 -17 -14 21 o 3.4882  1.5291 0.0000  0.0000  ?       ?       -0.0226 0.2038  ?       ?      3.4882  1.5291 ?              ?         
1 1 1 -17 -14 22 o 11.133  0.7781 1.2288  0.1688  0.9145  0.2172  1.7077  0.2681  9.3900  1.1566 12.875  1.0412 -3.485061      1.556235  
1 1 1 -17 -14 23 o 3.6897  1.5377 0.0543  0.1884  0.0543  0.1884  ?       ?       3.6897  1.5377 ?       ?      ?              ?         
1 1 1 -17 -14 24 o 4.2473  1.1630 0.1458  0.1410  0.1678  0.1991  0.1236  0.1997  4.3716  1.6563 4.1230  1.6331 0.2485747      2.326019  
1 1 1 -17 -14 25 o 5.9078  1.6898 0.3985  0.2098  0.3985  0.2098  ?       ?       5.9078  1.6898 ?       ?      ?              ?         
1 1 1 -17 -14 26 o 9.3941  1.1764 0.9307  0.2210  0.9307  0.2210  ?       ?       9.3941  1.1764 ?       ?      ?              ?         
1 1 1 -17 -14 27 o 5.6308  1.0752 0.3236  0.1594  0.6845  0.2218  -0.0620 0.2292  7.7938  1.4763 3.4678  1.5636 4.325974       2.150383  
1 1 1 -17 -14 28 o 2.7459  1.3054 -0.1980 0.1947  -0.1980 0.1947  ?       ?       2.7459  1.3054 ?       ?      ?              ?         
1 1 1 -17 -14 29 o 5.0440  1.7825 -1.0876 0.5989  -0.2130 1.0940  -1.4619 0.7156  6.0695  2.9361 4.0186  2.0219 2.050949       3.564957  
1 1 1 -17 -13 1  o 17.846  1.0300 3.2387  0.3676  3.2387  0.3676  ?       ?       17.846  1.0300 ?       ?      ?              ?         
1 1 1 -17 -13 2  o 22.312  1.3003 5.1472  0.5751  4.3389  0.7655  6.1945  0.8713  20.304  1.8850 24.319  1.7915 -4.015036      2.600518  
1 1 1 -17 -13 3  o 16.624  1.3359 2.7160  0.4290  3.6741  0.7313  2.2130  0.5298  18.692  1.9561 14.555  1.8200 4.137309       2.671841  
1 1 1 -17 -13 4  o 15.173  1.4157 2.2340  0.4129  3.3014  0.7025  1.6709  0.5103  17.740  1.9802 12.607  2.0238 5.132560       2.831418  
1 1 1 -17 -13 6  o 10.808  0.6592 1.1189  0.1376  0.9614  0.1699  1.4199  0.2349  9.7642  0.8698 11.852  0.9908 -2.087657      1.318441  
1 1 1 -17 -13 7  o 29.394  0.9632 8.7820  0.5645  9.1584  0.8376  8.4687  0.7641  29.954  1.3982 28.834  1.3250 1.120068       1.926323  
1 1 1 -17 -13 8  o 18.715  1.0346 0.0000  0.0000  ?       ?       3.5412  0.3872  ?       ?      18.715  1.0346 ?              ?         
1 1 1 -17 -13 9  o 15.549  1.0494 0.0000  0.0000  ?       ?       2.4452  0.3264  ?       ?      15.549  1.0494 ?              ?         
1 1 1 -17 -13 10 f 15.028  0.9054 2.2776  0.2721  2.2776  0.2721  ?       ?       15.028  0.9054 ?       ?      ?              ?         
1 1 1 -17 -13 11 o 17.923  1.0371 2.9917  0.2932  2.8237  0.3226  3.7879  0.7023  16.722  0.9646 19.124  1.8362 -2.402309      2.074137  
1 1 1 -17 -13 12 o 22.182  0.9849 5.0149  0.4359  4.8778  0.5927  5.1763  0.6432  21.865  1.3555 22.499  1.4293 -0.6340542     1.969846  
1 1 1 -17 -13 13 o 13.183  0.9055 1.7545  0.2387  1.7545  0.2387  ?       ?       13.183  0.9055 ?       ?      ?              ?         
1 1 1 -17 -13 14 o 7.5309  0.8379 0.5899  0.1221  0.6403  0.1672  0.5324  0.1787  7.9471  1.0520 7.1147  1.3044 0.8323946      1.675761  
1 1 1 -17 -13 15 o 19.750  0.7984 3.9610  0.3150  3.8261  0.4340  4.1112  0.4580  19.398  1.1188 20.102  1.1392 -0.7036572     1.596722  
1 1 1 -17 -13 16 o 26.022  0.8953 6.9280  0.4657  6.6559  0.6520  7.2116  0.6656  25.494  1.2787 26.549  1.2535 -1.055182      1.790587  
1 1 1 -17 -13 18 o 22.518  1.1597 0.0000  0.0000  ?       ?       5.1809  0.5223  ?       ?      22.518  1.1597 ?              ?         
1 1 1 -17 -13 19 o 9.2375  0.7667 0.8568  0.1405  0.7619  0.1850  0.9859  0.2159  8.6452  1.0702 9.8298  1.0980 -1.184582      1.533306  
1 1 1 -17 -13 20 o 17.384  1.0397 0.0000  0.0000  ?       ?       3.0910  0.3615  ?       ?      17.384  1.0397 ?              ?         
1 1 1 -17 -13 21 o 13.880  2.0978 2.3897  0.5555  2.5115  0.8826  2.3098  0.7148  13.912  3.2313 13.849  2.6762 0.6263256E-01  4.195616  
1 1 1 -17 -13 22 o 10.192  0.8489 1.0658  0.1716  0.9469  0.2259  1.2281  0.2640  9.5362  1.1844 10.849  1.2166 -1.312439      1.697858  
1 1 1 -17 -13 23 o 5.0290  1.1251 0.2084  0.1555  -0.0888 0.2227  0.4915  0.2173  3.4087  1.5388 6.6494  1.6419 -3.240625      2.250266  
1 1 1 -17 -13 24 o 14.171  1.1401 0.0000  0.0000  ?       ?       2.0930  0.3231  ?       ?      14.171  1.1401 ?              ?         
1 1 1 -17 -13 25 f 11.302  0.8856 1.3448  0.2001  1.3067  0.2804  1.3844  0.2858  11.136  1.2589 11.468  1.2459 -0.3325911     1.771180  
1 1 1 -17 -13 26 o 2.8291  1.3483 0.0000  0.0000  ?       ?       -0.2307 0.2089  ?       ?      2.8291  1.3483 ?              ?         
1 1 1 -17 -13 27 o 3.1787  1.4880 -0.1823 0.2356  -0.1823 0.2356  ?       ?       3.1787  1.4880 ?       ?      ?              ?         
1 1 1 -17 -13 28 o 3.8029  1.6476 0.0000  0.0000  ?       ?       0.0217  0.2312  ?       ?      3.8029  1.6476 ?              ?         
1 1 1 -17 -13 29 o 7.7275  0.9745 0.5313  0.1865  1.6111  0.3005  -0.1455 0.2379  12.207  1.2309 3.2476  1.5111 8.959883       1.948983  
1 1 1 -17 -12 1  o 11.358  0.6744 1.2892  0.1499  1.2348  0.1913  1.3758  0.2413  11.062  0.8648 11.654  1.0352 -0.5919142     1.348882  
1 1 1 -17 -12 2  o 17.513  0.7136 2.9851  0.2451  2.4921  0.3123  3.7765  0.3957  15.703  0.9944 19.324  1.0238 -3.621089      1.427220  
1 1 1 -17 -12 3  o 28.696  0.9454 8.2860  0.5387  9.1732  0.8245  7.6254  0.7115  30.007  1.3738 27.385  1.2990 2.621725       1.890757  
1 1 1 -17 -12 4  o 8.6149  0.9131 0.7482  0.1573  0.7482  0.1573  ?       ?       8.6149  0.9131 ?       ?      ?              ?         
1 1 1 -17 -12 5  o 4.8711  0.9521 0.2508  0.1135  0.4132  0.1455  -0.0016 0.1815  6.2846  1.2007 3.4575  1.4779 2.827034       1.904198  
1 1 1 -17 -12 6  o 16.164  1.4379 2.7457  0.4563  2.1920  0.6518  3.2780  0.6391  14.479  2.2508 17.850  1.7901 -3.370477      2.875882  
1 1 1 -17 -12 7  o 10.922  1.9011 1.3268  0.4039  1.2312  0.6648  1.3828  0.5085  10.534  3.0064 11.311  2.3276 -0.7772808     3.802163  
1 1 1 -17 -12 8  o 19.111  1.1051 3.1285  0.3011  4.6600  0.8479  2.9076  0.3221  21.234  1.9966 16.988  0.9480 4.246815       2.210252  
1 1 1 -17 -12 9  o 13.796  0.6727 1.8507  0.1823  2.3412  0.2917  1.5363  0.2336  15.243  0.9569 12.349  0.9458 2.894119       1.345398  
1 1 1 -17 -12 10 o 6.4883  1.4295 0.0000  0.0000  ?       ?       0.4447  0.1805  ?       ?      6.4883  1.4295 ?              ?         
1 1 1 -17 -12 11 o 7.2148  2.8349 0.0000  0.0000  ?       ?       0.3733  0.5973  ?       ?      7.2148  2.8349 ?              ?         
1 1 1 -17 -12 12 o 15.995  0.7174 2.5810  0.2294  2.5121  0.3196  2.6543  0.3295  15.775  1.0129 16.215  1.0161 -0.4400759     1.434744  
1 1 1 -17 -12 13 o 9.1629  0.9199 0.8464  0.1686  0.8464  0.1686  ?       ?       9.1629  0.9199 ?       ?      ?              ?         
1 1 1 -17 -12 14 o 2.2931  1.1234 0.0000  0.0000  ?       ?       -0.3400 0.1742  ?       ?      2.2931  1.1234 ?              ?         
1 1 1 -17 -12 15 o 26.751  1.1722 7.3446  0.6262  7.1239  0.8568  7.5975  0.9173  26.335  1.6268 27.168  1.6882 -0.8335648     2.344440  
1 1 1 -17 -12 16 o 21.278  0.8069 4.5532  0.3417  4.0289  0.4600  5.1987  0.5104  19.920  1.1546 22.636  1.1274 -2.715799      1.613718  
1 1 1 -17 -12 17 o 15.317  1.0241 2.3777  0.3137  2.3777  0.3137  ?       ?       15.317  1.0241 ?       ?      ?              ?         
1 1 1 -17 -12 18 o 14.295  1.0431 2.0756  0.2982  2.0756  0.2982  ?       ?       14.295  1.0431 ?       ?      ?              ?         
1 1 1 -17 -12 19 o 13.967  1.0855 1.9876  0.3032  1.9876  0.3032  ?       ?       13.967  1.0855 ?       ?      ?              ?         
1 1 1 -17 -12 20 o 8.9674  1.2162 0.8234  0.2181  0.8234  0.2181  ?       ?       8.9674  1.2162 ?       ?      ?              ?         
1 1 1 -17 -12 21 o 16.468  0.7890 2.7655  0.2593  3.0381  0.3783  2.5239  0.3561  17.237  1.0973 15.699  1.1340 1.538022       1.578009  
1 1 1 -17 -12 22 o 10.706  1.3062 0.0000  0.0000  ?       ?       1.1950  0.2797  ?       ?      10.706  1.3062 ?              ?         
1 1 1 -17 -12 23 f 8.2970  1.9432 0.6053  0.5313  -1.0609 0.8455  1.6926  0.6830  5.1566  2.5150 11.437  2.9628 -6.280699      3.886349  
1 1 1 -17 -12 24 o 12.781  0.8423 1.6850  0.2145  1.5787  0.2885  1.8164  0.3207  12.341  1.1690 13.220  1.2130 -0.8784485     1.684629  
1 1 1 -17 -12 25 o 8.0132  1.5360 0.7096  0.2374  0.7096  0.2374  ?       ?       8.0132  1.5360 ?       ?      ?              ?         
1 1 1 -17 -12 26 f 14.732  0.8636 2.1989  0.2496  2.8796  0.3963  1.7510  0.3214  16.569  1.1958 12.894  1.2463 3.674403       1.727202  
1 1 1 -17 -12 27 o 13.472  1.2526 1.9226  0.3375  1.9226  0.3375  ?       ?       13.472  1.2526 ?       ?      ?              ?         
1 1 1 -17 -12 28 o 3.9454  1.2117 0.0179  0.1793  0.0748  0.2409  -0.0525 0.2683  4.0916  1.7239 3.7992  1.7032 0.2923965      2.423392  
1 1 1 -17 -12 29 f 6.7590  1.8733 0.5415  0.2618  0.5415  0.2618  ?       ?       6.7590  1.8733 ?       ?      ?              ?         
1 1 1 -17 -12 30 o 5.2502  1.3241 0.3102  0.1803  0.4029  0.2456  0.2017  0.2655  5.7874  1.8671 4.7131  1.8780 1.074279       2.648196  
1 1 1 -17 -11 1  o 18.443  1.0154 0.0000  0.0000  ?       ?       3.4353  0.3745  ?       ?      18.443  1.0154 ?              ?         
1 1 1 -17 -11 2  o 34.574  1.0839 12.121  0.7456  12.966  1.1261  11.461  0.9948  35.618  1.5808 33.531  1.4835 2.087166       2.167891  
1 1 1 -17 -11 3  o 51.422  1.5912 27.483  1.6352  26.782  2.2598  28.254  2.3692  50.756  2.2261 52.088  2.2742 -1.332561      3.182382  
1 1 1 -17 -11 4  o 11.343  0.6731 1.2938  0.1507  1.5911  0.2200  1.0308  0.2069  12.576  0.8747 10.111  1.0234 2.464987       1.346254  
1 1 1 -17 -11 5  o 22.553  0.7897 5.1154  0.3553  5.4393  0.5259  4.8434  0.4819  23.203  1.1332 21.902  1.1001 1.301502       1.579321  
1 1 1 -17 -11 7  o 7.0804  0.8019 0.5288  0.1057  0.5727  0.1349  0.4590  0.1700  7.5446  0.8938 6.6162  1.3317 0.9283252      1.603864  
1 1 1 -17 -11 8  o 15.081  0.9545 0.0000  0.0000  ?       ?       2.2898  0.2879  ?       ?      15.081  0.9545 ?              ?         
1 1 1 -17 -11 9  o 9.1528  1.3766 1.2497  0.1914  1.4084  0.2057  0.2255  0.5226  11.834  0.8693 6.4711  2.6123 5.363253       2.753180  
1 1 1 -17 -11 10 o 14.776  1.5458 2.2585  0.4408  2.2784  0.7254  2.2469  0.5551  14.759  2.4574 14.793  1.8761 -0.3381443E-01 3.091695  
1 1 1 -17 -11 11 o 6.0599  1.4360 0.0000  0.0000  ?       ?       0.3879  0.1716  ?       ?      6.0599  1.4360 ?              ?         
1 1 1 -17 -11 12 o 36.810  1.1652 13.842  0.8577  13.565  1.2045  14.128  1.2216  36.434  1.6530 37.187  1.6426 -0.7532120     2.330300  
1 1 1 -17 -11 13 o 16.968  0.6816 2.8895  0.2306  3.0319  0.3430  2.7722  0.3114  17.345  0.9888 16.592  0.9384 0.7530212      1.363189  
1 1 1 -17 -11 14 o 14.853  0.6814 2.1991  0.2013  1.9407  0.2699  2.5232  0.3022  13.878  0.9725 15.827  0.9548 -1.948708      1.362887  
1 1 1 -17 -11 16 o 12.032  1.1134 0.0000  0.0000  ?       ?       1.4651  0.2679  ?       ?      12.032  1.1134 ?              ?         
1 1 1 -17 -11 17 o 13.537  0.7894 1.8556  0.2137  1.8798  0.3025  1.8314  0.3020  13.626  1.1099 13.448  1.1228 0.1785221      1.578737  
1 1 1 -17 -11 18 o 25.559  1.2675 6.6547  0.6479  6.6547  0.6479  ?       ?       25.559  1.2675 ?       ?      ?              ?         
1 1 1 -17 -11 19 o 19.885  0.8087 3.9109  0.3157  3.4675  0.4024  4.6213  0.5093  18.475  1.0890 21.295  1.1958 -2.819351      1.617351  
1 1 1 -17 -11 20 o 15.610  1.0585 0.0000  0.0000  ?       ?       2.4789  0.3305  ?       ?      15.610  1.0585 ?              ?         
1 1 1 -17 -11 21 o 20.155  1.1903 0.0000  0.0000  ?       ?       4.1555  0.4798  ?       ?      20.155  1.1903 ?              ?         
1 1 1 -17 -11 22 o 11.106  0.8789 1.2690  0.1950  1.3304  0.2739  1.2060  0.2776  11.388  1.2025 10.824  1.2823 0.5639610      1.757895  
1 1 1 -17 -11 23 o 7.3452  1.0860 0.5187  0.1829  0.0451  0.2397  1.1786  0.2829  4.0649  1.7163 10.626  1.3312 -6.560644      2.172062  
1 1 1 -17 -11 24 o 6.7670  2.1392 0.1173  0.5628  0.3755  0.9577  -0.0190 0.6957  7.4857  3.2977 6.0484  2.7257 1.437271       4.278345  
1 1 1 -17 -11 25 o 19.282  0.8858 3.8384  0.3388  4.1558  0.5205  3.6050  0.4463  19.933  1.3055 18.630  1.1977 1.303082       1.771685  
1 1 1 -17 -11 27 o 2.9335  1.4141 -0.3313 0.2469  -0.3313 0.2469  ?       ?       2.9335  1.4141 ?       ?      ?              ?         
1 1 1 -17 -11 28 o 8.3837  1.8497 0.8181  0.3018  0.8181  0.3018  ?       ?       8.3837  1.8497 ?       ?      ?              ?         
1 1 1 -17 -11 30 o 3.6702  1.1174 -0.2469 0.1881  -0.8250 0.2764  0.2518  0.2568  2.3991  1.2110 4.9412  1.8783 -2.542076      2.234872  
1 1 1 -17 -11 31 o 4.2245  1.1971 -0.1527 0.2003  -0.6915 0.2783  0.4264  0.2885  2.5560  1.2780 5.8931  2.0246 -3.337149      2.394190  
1 1 1 -17 -10 1  o 40.277  1.2522 16.611  1.0079  17.052  1.4607  16.211  1.3924  40.774  1.7912 39.779  1.7502 0.9956322      2.504357  
1 1 1 -17 -10 2  o 43.969  1.3583 19.882  1.1943  20.005  1.7015  19.764  1.6769  44.097  1.9293 43.841  1.9124 0.2561455      2.716552  
1 1 1 -17 -10 3  o 20.191  0.7411 4.1057  0.2990  4.1652  0.4324  4.0511  0.4140  20.328  1.0636 20.053  1.0323 0.2757969      1.482153  
1 1 1 -17 -10 4  o 20.575  0.7433 4.2604  0.3057  4.1109  0.4248  4.4210  0.4404  20.201  1.0514 20.949  1.0511 -0.7479439     1.486680  
1 1 1 -17 -10 5  o 19.196  0.9991 0.0000  0.0000  ?       ?       3.7092  0.3836  ?       ?      19.196  0.9991 ?              ?         
1 1 1 -17 -10 6  o 24.391  0.8306 6.0033  0.4051  5.9895  0.5778  6.0167  0.5682  24.361  1.1859 24.421  1.1633 -0.5960846E-01 1.661234  
1 1 1 -17 -10 7  o 13.457  0.9377 0.0000  0.0000  ?       ?       1.8213  0.2524  ?       ?      13.457  0.9377 ?              ?         
1 1 1 -17 -10 8  o 15.938  1.6866 3.7698  0.4197  0.7432  0.7188  5.3352  0.5169  8.8736  3.1807 23.003  1.1235 -14.12975      3.373266  
1 1 1 -17 -10 9  o 14.410  0.6219 2.0874  0.1791  2.0779  0.2587  2.0961  0.2481  14.377  0.8996 14.443  0.8589 -0.6632042E-01 1.243761  
1 1 1 -17 -10 10 o 13.250  0.6564 1.7640  0.1739  1.8325  0.2499  1.6998  0.2421  13.499  0.9255 13.001  0.9310 0.4986134      1.312756  
1 1 1 -17 -10 11 o 32.109  1.0531 10.366  0.6725  11.367  1.0188  9.5919  0.8953  33.461  1.5223 30.757  1.4554 2.704021       2.106133  
1 1 1 -17 -10 12 o 26.962  1.4774 7.4912  0.7952  7.0440  1.1311  7.9283  1.1182  26.138  2.1638 27.786  2.0121 -1.648716      2.954757  
1 1 1 -17 -10 13 o 22.340  1.4298 4.9692  0.6168  5.7443  1.0432  4.5527  0.7648  23.578  2.2122 21.102  1.8120 2.475191       2.859588  
1 1 1 -17 -10 14 o 11.295  0.7236 1.2954  0.1618  1.3710  0.2182  1.2029  0.2413  11.671  0.9347 10.919  1.1048 0.7525530      1.447142  
1 1 1 -17 -10 15 o 4.3917  0.9532 -0.0124 0.1285  -0.3312 0.1667  0.4546  0.2017  2.2338  1.0957 6.5497  1.5601 -4.315919      1.906410  
1 1 1 -17 -10 16 o 28.978  0.9816 8.5254  0.5688  8.5266  0.8104  8.5242  0.7986  28.977  1.3984 28.979  1.3778 -0.2429962E-02 1.963140  
1 1 1 -17 -10 17 o 31.711  1.0541 10.255  0.6684  10.222  0.9546  10.286  0.9362  31.654  1.5079 31.768  1.4734 -0.1138134     2.108220  
1 1 1 -17 -10 18 o 6.2418  1.1652 0.3851  0.1671  0.6972  0.2420  0.1002  0.2311  8.1300  1.5439 4.3536  1.7456 3.776435       2.330401  
1 1 1 -17 -10 20 o 4.4744  1.1301 0.0011  0.1690  0.4039  0.2374  -0.4131 0.2408  6.1637  1.8088 2.7851  1.3553 3.378572       2.260201  
1 1 1 -17 -10 21 o 16.703  0.8197 2.7203  0.2662  3.4052  0.4452  2.3392  0.3321  18.249  1.2197 15.157  1.0954 3.091390       1.639376  
1 1 1 -17 -10 22 f 14.264  0.8769 2.0845  0.2498  1.9368  0.3492  2.2391  0.3575  13.739  1.2710 14.790  1.2085 -1.051302      1.753828  
1 1 1 -17 -10 24 o 8.3465  1.9362 0.7882  0.3172  0.7882  0.3172  ?       ?       8.3465  1.9362 ?       ?      ?              ?         
1 1 1 -17 -10 25 o 13.185  2.0796 2.5105  0.6212  0.8447  0.9585  3.7169  0.8157  8.4109  3.4846 17.959  2.2709 -9.548483      4.159237  
1 1 1 -17 -10 26 o 6.2608  2.0353 0.4383  0.2915  0.4383  0.2915  ?       ?       6.2608  2.0353 ?       ?      ?              ?         
1 1 1 -17 -10 27 o 3.7486  1.7115 0.0000  0.0000  ?       ?       -0.1337 0.2883  ?       ?      3.7486  1.7115 ?              ?         
1 1 1 -17 -10 28 o 10.729  1.5167 1.2490  0.3254  1.2490  0.3254  ?       ?       10.729  1.5167 ?       ?      ?              ?         
1 1 1 -17 -10 29 o 5.6838  1.4858 0.3410  0.2236  0.4192  0.3360  0.2788  0.2995  6.0637  2.1746 5.3039  2.0251 0.7597413      2.971505  
1 1 1 -17 -10 30 o 3.8979  1.7733 -0.0992 0.3038  -0.0992 0.3038  ?       ?       3.8979  1.7733 ?       ?      ?              ?         
1 1 1 -17 -10 31 f 5.4037  1.2674 0.0696  0.2173  0.7841  0.3329  -0.4609 0.2868  7.8590  2.0835 2.9484  1.4437 4.910573       2.534794  
1 1 1 -17 -9  1  o 22.362  0.8780 5.0236  0.3810  5.1691  0.6228  4.9367  0.4815  22.593  1.3784 22.132  1.0879 0.4614677      1.755951  
1 1 1 -17 -9  2  o 31.844  1.3695 10.382  0.8718  10.633  1.2578  10.149  1.2094  32.208  1.9526 31.479  1.9209 0.7292976      2.739056  
1 1 1 -17 -9  3  o 29.658  1.2737 8.9637  0.7545  8.7213  1.0359  9.2377  1.1013  29.241  1.7713 30.074  1.8309 -0.8330250     2.547498  
1 1 1 -17 -9  4  o 8.4946  0.8575 0.7247  0.1457  0.7247  0.1457  ?       ?       8.4946  0.8575 ?       ?      ?              ?         
1 1 1 -17 -9  5  o 32.923  1.0556 10.945  0.6938  11.405  1.0200  10.548  0.9464  33.559  1.5197 32.288  1.4656 1.270741       2.111282  
1 1 1 -17 -9  6  o 32.065  1.0313 10.391  0.6612  10.113  0.9245  10.683  0.9461  31.625  1.4616 32.505  1.4554 -0.8801670     2.062610  
1 1 1 -17 -9  7  o 15.896  0.6534 2.5206  0.2068  2.7112  0.3112  2.3699  0.2766  16.429  0.9471 15.363  0.9004 1.065557       1.306767  
1 1 1 -17 -9  8  o 24.802  0.8479 6.1955  0.4205  6.0565  0.5918  6.3373  0.5976  24.520  1.2069 25.085  1.1912 -0.5644360     1.695728  
1 1 1 -17 -9  9  o 25.139  1.1948 0.0000  0.0000  ?       ?       6.3656  0.6007  ?       ?      25.139  1.1948 ?              ?         
1 1 1 -17 -9  10 f 40.272  1.5737 16.283  1.1620  15.766  1.3806  17.540  2.1517  39.392  1.7524 41.152  2.6143 -1.760094      3.147303  
1 1 1 -17 -9  11 o 19.549  1.0706 0.0000  0.0000  ?       ?       3.8458  0.4186  ?       ?      19.549  1.0706 ?              ?         
1 1 1 -17 -9  12 o 3.4088  1.4809 0.0000  0.0000  ?       ?       -0.0285 0.1877  ?       ?      3.4088  1.4809 ?              ?         
1 1 1 -17 -9  13 o 18.074  0.7564 3.2872  0.2731  3.0721  0.3801  3.5167  0.3926  17.461  1.0885 18.687  1.0506 -1.225702      1.512820  
1 1 1 -17 -9  14 o 18.603  1.7053 3.7139  0.6077  3.0537  0.9520  4.1679  0.7894  17.043  2.7929 20.163  1.9576 -3.119608      3.410672  
1 1 1 -17 -9  15 o 22.218  0.8393 4.9441  0.3712  4.3384  0.5025  5.6713  0.5506  20.728  1.2121 23.708  1.1613 -2.980457      1.678623  
1 1 1 -17 -9  16 o 24.593  1.3450 6.1282  0.6615  6.1282  0.6615  ?       ?       24.593  1.3450 ?       ?      ?              ?         
1 1 1 -17 -9  17 o 48.462  1.5310 24.271  1.4804  22.968  2.0109  25.812  2.1874  47.072  2.1360 49.852  2.1938 -2.780781      3.061918  
1 1 1 -17 -9  18 o 19.074  1.1347 0.0000  0.0000  ?       ?       3.6767  0.4329  ?       ?      19.074  1.1347 ?              ?         
1 1 1 -17 -9  19 o 22.297  1.0517 5.0369  0.4660  4.7374  0.6184  5.4305  0.7089  21.553  1.4346 23.042  1.5383 -1.489101      2.103470  
1 1 1 -17 -9  21 o 6.7400  1.7598 0.4895  0.2398  0.4895  0.2398  ?       ?       6.7400  1.7598 ?       ?      ?              ?         
1 1 1 -17 -9  22 o 6.3373  2.0500 0.0000  0.0000  ?       ?       0.4220  0.2959  ?       ?      6.3373  2.0500 ?              ?         
1 1 1 -17 -9  23 o 2.6130  1.2970 -0.5988 0.2581  -0.5988 0.2581  ?       ?       2.6130  1.2970 ?       ?      ?              ?         
1 1 1 -17 -9  24 o 8.7999  1.3112 0.8495  0.2291  0.5694  0.3198  1.1447  0.3283  7.1510  2.0997 10.449  1.5710 -3.297863      2.622411  
1 1 1 -17 -9  25 o 10.283  1.5926 0.0000  0.0000  ?       ?       1.1269  0.3275  ?       ?      10.283  1.5926 ?              ?         
1 1 1 -17 -9  26 o 4.9369  1.7007 -1.1335 0.5657  -2.7649 1.0456  -0.4583 0.6727  4.6475  2.3478 5.2264  2.4611 -0.5789475     3.401356  
1 1 1 -17 -9  27 o 13.230  1.0174 1.8728  0.2677  2.0561  0.3754  1.6832  0.3820  13.942  1.3463 12.518  1.5258 1.424355       2.034821  
1 1 1 -17 -9  28 o 3.9450  1.2709 -0.1750 0.2236  -0.3455 0.2997  0.0389  0.3357  3.3227  1.5910 4.5673  1.9823 -1.244617      2.541768  
1 1 1 -17 -9  29 o 6.9213  1.4882 0.5853  0.2319  0.7142  0.3073  0.4149  0.3535  7.7518  1.9761 6.0908  2.2257 1.660992       2.976351  
1 1 1 -17 -9  30 o 10.195  1.2398 1.2020  0.2460  1.3384  0.3510  1.0701  0.3450  10.918  1.6072 9.4708  1.8883 1.447375       2.479666  
1 1 1 -17 -9  31 o 8.1435  1.8767 0.8055  0.2996  0.8055  0.2996  ?       ?       8.1435  1.8767 ?       ?      ?              ?         
1 1 1 -17 -9  32 o 4.8565  1.4326 0.1732  0.2271  0.1050  0.2908  0.2800  0.3638  4.3957  1.8746 5.3173  2.1668 -0.9215980     2.865144  
1 1 1 -17 -8  1  o 23.452  0.7987 5.5348  0.3742  5.6676  0.5455  5.4168  0.5142  23.714  1.1501 23.190  1.1087 0.5241680      1.597436  
1 1 1 -17 -8  2  o 32.502  1.0285 10.680  0.6684  10.539  0.9500  10.819  0.9407  32.284  1.4712 32.720  1.4376 -0.4353256     2.056963  
1 1 1 -17 -8  3  o 22.634  1.0795 0.0000  0.0000  ?       ?       5.1517  0.4887  ?       ?      22.634  1.0795 ?              ?         
1 1 1 -17 -8  4  o 38.817  1.4423 15.379  1.0645  15.329  1.8072  15.406  1.3174  38.650  2.3379 38.985  1.6896 -0.3351898     2.884537  
1 1 1 -17 -8  5  o 22.681  0.9879 5.1908  0.4481  5.1546  0.6265  5.2288  0.6410  22.601  1.3861 22.760  1.4081 -0.1588669     1.975874  
1 1 1 -17 -8  6  f 40.586  1.5293 16.650  1.1667  16.312  1.4192  17.354  2.0492  40.099  1.7697 41.073  2.4946 -0.9738274     3.058562  
1 1 1 -17 -8  7  o 16.612  1.0772 2.7740  0.3579  2.7740  0.3579  ?       ?       16.612  1.0772 ?       ?      ?              ?         
1 1 1 -17 -8  8  o 22.469  1.1974 5.0814  0.5381  5.0814  0.5381  ?       ?       22.469  1.1974 ?       ?      ?              ?         
1 1 1 -17 -8  9  o 41.586  1.2928 17.531  1.0742  16.952  1.4798  18.176  1.5618  40.868  1.8105 42.305  1.8459 -1.437172      2.585604  
1 1 1 -17 -8  10 o 23.033  1.0930 5.4565  0.4646  5.6139  0.5629  5.1199  0.8229  23.615  1.1917 22.451  1.8327 1.163977       2.186064  
1 1 1 -17 -8  11 o 40.731  1.2673 16.834  1.0318  17.129  1.4888  16.562  1.4312  41.067  1.8127 40.395  1.7715 0.6715813      2.534528  
1 1 1 -17 -8  12 o 35.296  1.1228 12.600  0.7913  12.767  1.1557  12.452  1.0857  35.506  1.6274 35.085  1.5472 0.4206238      2.245549  
1 1 1 -17 -8  13 o 44.835  1.3884 20.482  1.2443  20.620  1.7905  20.353  1.7305  44.969  1.9908 44.701  1.9357 0.2688026      2.776745  
1 1 1 -17 -8  15 o 15.469  1.8816 2.5392  0.5356  2.5333  0.9181  2.5422  0.6594  15.211  3.1252 15.727  2.0963 -0.5160637     3.763211  
1 1 1 -17 -8  16 o 37.070  1.7993 14.326  1.3334  13.788  1.8750  14.877  1.8968  36.344  2.5795 37.795  2.5093 -1.450825      3.598621  
1 1 1 -17 -8  17 o 31.404  1.0531 9.9982  0.6610  9.5305  0.9161  10.506  0.9546  30.637  1.4950 32.170  1.4836 -1.533302      2.106236  
1 1 1 -17 -8  18 o 23.283  0.9065 5.2799  0.4125  6.5355  0.6774  4.5401  0.5200  25.385  1.3342 21.181  1.2275 4.204550       1.812955  
1 1 1 -17 -8  19 o 9.5035  1.5559 0.0000  0.0000  ?       ?       0.9207  0.2957  ?       ?      9.5035  1.5559 ?              ?         
1 1 1 -17 -8  20 o 20.997  0.9916 4.4206  0.4127  5.3223  0.6272  3.7322  0.5480  22.864  1.3716 19.131  1.4324 3.733210       1.983182  
1 1 1 -17 -8  21 f 11.190  1.0497 1.2758  0.2341  1.4304  0.3430  1.1408  0.3204  11.828  1.4498 10.552  1.5183 1.276318       2.099346  
1 1 1 -17 -8  22 o 7.5442  1.3216 0.5885  0.2097  0.3031  0.2800  0.9529  0.3163  5.6476  1.9890 9.4408  1.7408 -3.793156      2.643170  
1 1 1 -17 -8  23 o 15.560  0.9383 2.4114  0.2872  2.9569  0.4591  2.0607  0.3681  16.952  1.3541 14.168  1.2991 2.784170       1.876516  
1 1 1 -17 -8  24 o 16.599  1.2433 0.0000  0.0000  ?       ?       2.8253  0.4128  ?       ?      16.599  1.2433 ?              ?         
1 1 1 -17 -8  25 o 10.050  1.2865 1.0867  0.2465  1.8097  0.3765  0.5446  0.3260  13.144  1.4321 6.9559  2.1375 6.188407       2.572926  
1 1 1 -17 -8  26 o 8.2072  1.8121 0.8630  0.3044  0.9349  0.3305  0.4602  0.7822  9.0879  1.8816 7.3265  3.0974 1.761456       3.624129  
1 1 1 -17 -8  27 o 7.0689  2.2279 -0.0080 0.6339  0.7754  1.0230  -0.4963 0.8076  8.4333  3.5526 5.7045  2.6893 2.728774       4.455738  
1 1 1 -17 -8  28 o 11.284  1.6318 0.0000  0.0000  ?       ?       1.3869  0.3682  ?       ?      11.284  1.6318 ?              ?         
1 1 1 -17 -8  29 o 4.3529  1.9309 -0.0226 0.3361  -0.0226 0.3361  ?       ?       4.3529  1.9309 ?       ?      ?              ?         
1 1 1 -17 -8  30 o 10.373  1.3526 1.2053  0.2708  0.9044  0.3515  1.6442  0.4246  8.6550  2.0580 12.091  1.7559 -3.436318      2.705280  
1 1 1 -17 -8  31 o 5.4319  1.4960 0.2875  0.2371  0.3662  0.3188  0.1899  0.3548  5.7540  2.1126 5.1098  2.1186 0.6442409      2.991963  
1 1 1 -17 -8  32 o 7.7211  2.1843 0.7732  0.3524  0.7732  0.3524  ?       ?       7.7211  2.1843 ?       ?      ?              ?         
1 1 1 -17 -7  1  o 30.792  0.9728 9.5310  0.5977  9.0545  0.8121  10.094  0.8828  29.959  1.3554 31.624  1.3958 -1.664999      1.945588  
1 1 1 -17 -7  2  o 38.885  1.1955 15.282  0.9284  14.661  1.2715  15.990  1.3588  38.047  1.6709 39.723  1.7103 -1.675812      2.391078  
1 1 1 -17 -7  3  o 33.485  1.0621 11.300  0.7106  10.868  0.9798  11.779  1.0323  32.813  1.4930 34.156  1.5111 -1.343395      2.124211  
1 1 1 -17 -7  4  o 7.9293  1.0485 0.6315  0.1663  0.6315  0.1663  ?       ?       7.9293  1.0485 ?       ?      ?              ?         
1 1 1 -17 -7  5  o 39.200  1.2163 15.488  0.9519  14.654  1.3005  16.449  1.3970  38.070  1.7081 40.329  1.7321 -2.258739      2.432585  
1 1 1 -17 -7  6  o 40.819  1.2628 16.600  1.0206  15.131  1.3329  18.680  1.5866  38.687  1.7227 42.950  1.8470 -4.263180      2.525685  
1 1 1 -17 -7  7  o 20.647  1.3319 0.0000  0.0000  ?       ?       4.2905  0.5500  ?       ?      20.647  1.3319 ?              ?         
1 1 1 -17 -7  8  o 19.414  0.8626 3.7004  0.3260  3.4286  0.4098  4.1687  0.5379  18.475  1.1091 20.353  1.3214 -1.877558      1.725162  
1 1 1 -17 -7  9  o 18.367  0.7750 3.3896  0.2845  3.2317  0.4014  3.5489  0.4032  17.935  1.1191 18.798  1.0725 -0.8632736     1.550038  
1 1 1 -17 -7  10 o 32.557  1.2652 10.552  0.7788  10.202  0.9497  11.271  1.3610  31.806  1.4930 33.308  2.0431 -1.501719      2.530499  
1 1 1 -17 -7  11 o 41.856  1.3066 17.757  1.0936  17.789  1.5609  17.726  1.5327  41.888  1.8632 41.823  1.8324 0.6423569E-01  2.613241  
1 1 1 -17 -7  12 o 14.594  0.8025 2.1355  0.2335  2.3888  0.3393  1.9077  0.3218  15.416  1.1006 13.772  1.1683 1.644187       1.605017  
1 1 1 -17 -7  13 o 19.919  0.8684 3.9907  0.3455  4.0829  0.5036  3.9087  0.4749  20.134  1.2506 19.705  1.2051 0.4290581      1.736743  
1 1 1 -17 -7  14 o 30.489  1.0371 9.3934  0.6310  9.3699  0.9226  9.4140  0.8650  30.443  1.5154 30.536  1.4164 -0.9256935E-01 2.074232  
1 1 1 -17 -7  15 o 30.328  1.4123 0.0000  0.0000  ?       ?       9.2897  0.8566  ?       ?      30.328  1.4123 ?              ?         
1 1 1 -17 -7  16 o 21.967  0.8859 4.8805  0.3878  4.7422  0.5688  5.0005  0.5300  21.666  1.3126 22.268  1.1901 -0.6022778     1.771789  
1 1 1 -17 -7  17 o 26.294  1.5638 7.1399  0.8095  7.1078  1.2578  7.1626  1.0577  26.170  2.4031 26.419  2.0018 -0.2486076     3.127630  
1 1 1 -17 -7  18 o 23.028  0.8968 5.3479  0.4125  5.0983  0.5665  5.6297  0.6019  22.459  1.2611 23.597  1.2754 -1.138624      1.793640  
1 1 1 -17 -7  19 o 22.605  1.2407 0.0000  0.0000  ?       ?       5.1724  0.5609  ?       ?      22.605  1.2407 ?              ?         
1 1 1 -17 -7  20 o 18.515  0.8752 3.3707  0.3194  2.8129  0.4132  4.1983  0.5033  16.667  1.2396 20.363  1.2358 -3.695774      1.750386  
1 1 1 -17 -7  21 o 22.525  1.1006 4.9441  0.4756  4.3744  0.5823  6.0864  0.8245  20.717  1.4053 24.333  1.6943 -3.616192      2.201214  
1 1 1 -17 -7  22 o 6.6761  1.3577 0.4514  0.2270  0.8017  0.3031  0.0039  0.3426  8.6421  1.8117 4.7102  2.0225 3.931900       2.715301  
1 1 1 -17 -7  23 o 6.1575  2.2187 0.0000  0.0000  ?       ?       0.3566  0.3502  ?       ?      6.1575  2.2187 ?              ?         
1 1 1 -17 -7  24 o 7.2024  1.8104 0.5662  0.3522  -1.6660 1.1392  0.8022  0.3704  5.9251  2.8957 8.4796  2.1739 -2.554502      3.620874  
1 1 1 -17 -7  25 o 2.8705  1.4244 -0.7046 0.3104  -0.7046 0.3104  ?       ?       2.8705  1.4244 ?       ?      ?              ?         
1 1 1 -17 -7  26 o 12.644  1.5499 1.1283  0.2936  0.8199  0.3143  3.2433  0.8229  8.5283  1.8923 16.759  2.4552 -8.230498      3.099802  
1 1 1 -17 -7  27 o 5.9835  1.5136 0.3303  0.2521  0.6014  0.3484  0.0328  0.3651  7.1946  2.2096 4.7725  2.0691 2.422100       3.027139  
1 1 1 -17 -7  28 o 5.4861  1.5409 0.2365  0.2532  0.1291  0.3363  0.3769  0.3846  4.9035  2.0497 6.0687  2.3013 -1.165262      3.081758  
1 1 1 -17 -7  29 o 13.247  1.5763 0.0000  0.0000  ?       ?       1.9079  0.4176  ?       ?      13.247  1.5763 ?              ?         
1 1 1 -17 -7  30 o 8.6013  2.2484 0.0000  0.0000  ?       ?       0.9142  0.3911  ?       ?      8.6013  2.2484 ?              ?         
1 1 1 -17 -7  31 o 5.1727  1.5035 0.1875  0.2534  0.0347  0.3382  0.3829  0.3825  4.4650  1.9634 5.8804  2.2775 -1.415384      3.006995  
1 1 1 -17 -7  32 o 18.852  1.4051 0.0000  0.0000  ?       ?       3.9253  0.5298  ?       ?      18.852  1.4051 ?              ?         
1 1 1 -17 -6  1  o 28.257  1.4247 8.0997  0.8036  7.4297  1.1142  8.8262  1.1602  27.030  2.0610 29.483  1.9675 -2.452791      2.849336  
1 1 1 -17 -6  2  o 34.264  1.6165 11.803  1.0998  10.569  1.4546  13.449  1.6805  32.210  2.2581 36.318  2.3136 -4.108143      3.232930  
1 1 1 -17 -6  3  o 32.617  1.4360 0.0000  0.0000  ?       ?       10.714  0.9368  ?       ?      32.617  1.4360 ?              ?         
1 1 1 -17 -6  4  o 32.070  1.0146 10.349  0.6504  10.477  0.9390  10.230  0.9017  32.259  1.4555 31.882  1.4141 0.3765011      2.029284  
1 1 1 -17 -6  5  f 48.111  1.4703 22.946  1.3926  20.752  1.7881  26.328  2.2201  45.283  1.9744 50.939  2.1792 -5.655315      2.940593  
1 1 1 -17 -6  6  o 22.863  1.1304 0.0000  0.0000  ?       ?       5.2475  0.5169  ?       ?      22.863  1.1304 ?              ?         
1 1 1 -17 -6  7  f 10.931  1.6764 1.8825  0.2793  -0.0899 0.8713  2.1084  0.2948  7.3651  3.1949 14.498  1.0169 -7.132665      3.352811  
1 1 1 -17 -6  8  o 45.413  1.6803 21.058  1.4542  20.686  2.4486  21.261  1.8074  44.984  2.7216 45.842  1.9714 -0.8583145     3.360580  
1 1 1 -17 -6  9  o 52.571  2.2662 27.645  2.3255  24.817  2.9294  32.465  3.8242  49.154  2.9799 55.989  3.4151 -6.834965      4.532419  
1 1 1 -17 -6  10 o 39.657  1.2658 15.841  1.0015  16.502  1.4799  15.282  1.3602  40.409  1.8312 38.904  1.7481 1.505146       2.531623  
1 1 1 -17 -6  11 o 13.157  1.1706 0.0000  0.0000  ?       ?       1.7390  0.3080  ?       ?      13.157  1.1706 ?              ?         
1 1 1 -17 -6  12 o 8.7484  1.6711 0.7981  0.2819  0.7981  0.2819  ?       ?       8.7484  1.6711 ?       ?      ?              ?         
1 1 1 -17 -6  13 o 5.5941  1.9757 0.0000  0.0000  ?       ?       0.2779  0.2764  ?       ?      5.5941  1.9757 ?              ?         
1 1 1 -17 -6  14 o 32.753  1.0832 10.743  0.7044  11.576  1.0764  10.120  0.9316  33.841  1.5904 31.665  1.4710 2.175262       2.166361  
1 1 1 -17 -6  15 o 41.215  1.2935 17.244  1.0659  16.810  1.4834  17.708  1.5325  40.681  1.8232 41.749  1.8354 -1.068081      2.587057  
1 1 1 -17 -6  16 o 47.052  1.4705 22.555  1.3820  21.618  1.8959  23.616  2.0187  46.022  2.0598 48.083  2.0992 -2.060810      2.940993  
1 1 1 -17 -6  17 o 23.204  0.9257 5.4292  0.4279  5.5348  0.6362  5.3420  0.5784  23.401  1.3593 23.007  1.2569 0.3934250      1.851374  
1 1 1 -17 -6  18 o 24.554  1.7570 6.3386  0.8381  4.6011  1.1682  8.1808  1.2029  20.922  2.7918 28.185  2.1340 -7.262150      3.513984  
1 1 1 -17 -6  19 o 23.308  0.9796 5.4861  0.4556  5.7643  0.6727  5.2503  0.6193  23.846  1.4104 22.769  1.3599 1.077200       1.959207  
1 1 1 -17 -6  20 o 17.021  1.3335 0.0000  0.0000  ?       ?       2.9386  0.4540  ?       ?      17.021  1.3335 ?              ?         
1 1 1 -17 -6  21 o 18.296  0.9121 3.3760  0.3323  3.1880  0.4457  3.6115  0.4988  17.733  1.2566 18.860  1.3223 -1.127157      1.824159  
1 1 1 -17 -6  22 o 16.548  1.0961 2.8232  0.3587  2.9601  0.4806  2.6511  0.5390  17.037  1.4105 16.058  1.6783 0.9784679      2.192270  
1 1 1 -17 -6  24 o 13.297  1.2137 1.7953  0.2960  2.8214  0.4662  1.1023  0.3831  16.544  1.4091 10.051  1.9765 6.493377       2.427386  
1 1 1 -17 -6  25 o 17.419  0.9813 3.0258  0.3349  2.3350  0.4344  4.0386  0.5260  15.026  1.4455 19.812  1.3275 -4.786438      1.962585  
1 1 1 -17 -6  26 o 10.232  3.3727 0.0000  0.0000  ?       ?       1.3748  0.8003  ?       ?      10.232  3.3727 ?              ?         
1 1 1 -17 -6  27 o 8.5917  2.2251 0.0000  0.0000  ?       ?       0.8751  0.3853  ?       ?      8.5917  2.2251 ?              ?         
1 1 1 -17 -6  28 o 10.154  2.3778 1.5315  0.6502  0.4693  1.1351  2.0500  0.7932  7.9308  3.5306 12.378  3.1859 -4.446831      4.755535  
1 1 1 -17 -6  29 o 3.9305  1.8403 -0.2560 0.3608  -0.2560 0.3608  ?       ?       3.9305  1.8403 ?       ?      ?              ?         
1 1 1 -17 -6  30 o 2.9822  1.4854 -0.8042 0.3538  -0.8042 0.3538  ?       ?       2.9822  1.4854 ?       ?      ?              ?         
1 1 1 -17 -6  31 o 9.7837  1.4064 1.2446  0.3342  2.3227  0.4639  0.0812  0.4819  14.382  1.6127 5.1849  2.3045 9.197584       2.812788  
1 1 1 -17 -6  32 o 11.929  1.5428 1.6017  0.3681  1.6017  0.3681  ?       ?       11.929  1.5428 ?       ?      ?              ?         
1 1 1 -17 -5  1  o 54.296  1.6496 29.984  1.7907  29.311  2.4921  30.702  2.5747  53.671  2.3217 54.920  2.3441 -1.249481      3.299223  
1 1 1 -17 -5  2  o 65.935  2.0034 44.497  2.6410  43.645  3.6744  45.408  3.7985  65.293  2.8138 66.577  2.8527 -1.284637      4.006891  
1 1 1 -17 -5  3  o 70.190  3.1080 51.849  4.3544  49.859  5.9363  54.168  6.4067  68.804  4.3140 71.577  4.4754 -2.773247      6.216045  
1 1 1 -17 -5  4  o 43.467  1.9434 19.252  1.6858  19.790  2.4801  18.790  2.2985  44.008  2.8178 42.926  2.6773 1.082058       3.886884  
1 1 1 -17 -5  5  o 48.386  1.4712 23.671  1.4233  23.159  1.9858  24.212  2.0412  47.850  2.0750 48.923  2.0861 -1.072670      2.942364  
1 1 1 -17 -5  6  f 9.1760  1.0855 0.8954  0.1834  1.4669  0.2692  0.4001  0.2506  12.092  1.1130 6.2601  1.8641 5.831794       2.171067  
1 1 1 -17 -5  7  f 33.095  1.4796 0.0000  0.0000  ?       ?       11.015  0.9793  ?       ?      33.095  1.4796 ?              ?         
1 1 1 -17 -5  8  o 52.591  1.5957 28.028  1.6784  27.826  2.3711  28.230  2.3761  52.400  2.2625 52.782  2.2508 -0.3822556     3.191422  
1 1 1 -17 -5  9  o 52.026  1.5919 27.436  1.6562  27.417  2.3632  27.455  2.3218  52.002  2.2722 52.051  2.2303 -0.4861832E-01 3.183887  
1 1 1 -17 -5  10 o 17.495  0.9998 2.7425  0.3278  2.1662  0.3892  4.1493  0.6081  14.682  1.3254 20.307  1.4972 -5.624415      1.999576  
1 1 1 -17 -5  11 f 31.862  1.0727 10.189  0.6823  9.7482  0.9302  10.701  1.0037  31.122  1.4945 32.602  1.5394 -1.479742      2.145473  
1 1 1 -17 -5  12 o 23.909  1.2858 5.7454  0.6149  5.7454  0.6149  ?       ?       23.909  1.2858 ?       ?      ?              ?         
1 1 1 -17 -5  13 o 16.670  1.2081 2.7925  0.4028  2.7925  0.4028  ?       ?       16.670  1.2081 ?       ?      ?              ?         
1 1 1 -17 -5  14 o 29.956  1.0223 9.0340  0.6112  9.1784  0.8962  8.9083  0.8358  30.174  1.4851 29.739  1.4053 0.4347553      2.044566  
1 1 1 -17 -5  15 o 62.526  1.9280 40.284  2.4104  40.601  3.4537  39.983  3.3656  62.748  2.7520 62.304  2.7010 0.4446449      3.856005  
1 1 1 -17 -5  16 o 39.653  1.7634 0.0000  0.0000  ?       ?       15.954  1.3985  ?       ?      39.653  1.7634 ?              ?         
1 1 1 -17 -5  17 o 6.8368  2.1244 0.4768  0.3208  0.4768  0.3208  ?       ?       6.8368  2.1244 ?       ?      ?              ?         
1 1 1 -17 -5  18 o 10.083  1.2904 1.0595  0.2528  1.1129  0.3441  0.9968  0.3727  10.465  1.6442 9.7006  1.9893 0.7640238      2.580835  
1 1 1 -17 -5  19 o 10.407  3.0320 0.0000  0.0000  ?       ?       1.1763  0.6694  ?       ?      10.407  3.0320 ?              ?         
1 1 1 -17 -5  20 f 36.827  1.7004 0.0000  0.0000  ?       ?       13.851  1.2524  ?       ?      36.827  1.7004 ?              ?         
1 1 1 -17 -5  21 o 21.493  1.3216 0.0000  0.0000  ?       ?       4.6834  0.5681  ?       ?      21.493  1.3216 ?              ?         
1 1 1 -17 -5  22 o 11.682  1.7299 0.0000  0.0000  ?       ?       1.4040  0.4042  ?       ?      11.682  1.7299 ?              ?         
1 1 1 -17 -5  23 o 6.3804  1.5324 0.0824  0.2737  -0.3364 0.3365  0.9004  0.4703  3.7344  1.7536 9.0265  2.5135 -5.292075      3.064739  
1 1 1 -17 -5  24 f 14.325  1.0940 2.1280  0.3121  2.3321  0.4399  1.9210  0.4430  15.044  1.4620 13.606  1.6279 1.438412       2.188082  
1 1 1 -17 -5  25 o 16.776  1.0144 2.9113  0.3397  2.9747  0.4699  2.8419  0.4917  16.986  1.3831 16.565  1.4842 0.4212551      2.028745  
1 1 1 -17 -5  26 o 14.078  1.1842 1.9163  0.3172  1.3133  0.3928  3.0461  0.5377  11.120  1.7661 17.036  1.5781 -5.915867      2.368382  
1 1 1 -17 -5  27 o 10.489  2.0419 0.0000  0.0000  ?       ?       1.2526  0.4131  ?       ?      10.489  2.0419 ?              ?         
1 1 1 -17 -5  28 o 13.798  1.1794 2.0400  0.3215  2.4742  0.4690  1.6550  0.4416  15.252  1.5375 12.344  1.7888 2.907693       2.358760  
1 1 1 -17 -5  29 o 11.914  1.4094 1.6548  0.3184  2.0353  0.4428  1.2477  0.4581  13.678  1.6186 10.151  2.3079 3.527524       2.818893  
1 1 1 -17 -5  30 o 4.6906  2.0839 0.0000  0.0000  ?       ?       -0.0112 0.3935  ?       ?      4.6906  2.0839 ?              ?         
1 1 1 -17 -5  31 o 10.376  1.4164 1.2795  0.2828  1.2141  0.3843  1.3567  0.4175  10.107  1.9717 10.644  2.0339 -0.5373306     2.832745  
1 1 1 -17 -5  32 o 10.518  1.4393 1.3570  0.2931  1.6886  0.4097  1.0092  0.4196  12.221  1.6761 8.8146  2.3404 3.406583       2.878682  
1 1 1 -17 -5  33 o 6.2135  1.3658 0.0035  0.2935  -1.0381 0.4032  1.1770  0.4280  2.9725  1.4963 9.4546  2.2853 -6.482116      2.731599  
1 1 1 -17 -4  1  o 42.724  1.3078 18.428  1.1174  18.386  1.5852  18.469  1.5754  42.673  1.8573 42.774  1.8415 -0.1003571     2.615503  
1 1 1 -17 -4  2  o 80.194  2.4375 66.292  3.9090  66.758  5.5727  65.842  5.4847  80.460  3.4631 79.928  3.4311 0.5318985      4.874921  
1 1 1 -17 -4  3  o 20.925  0.8351 4.3894  0.3493  4.1789  0.4867  4.6130  0.5015  20.407  1.1925 21.443  1.1695 -1.035254      1.670268  
1 1 1 -17 -4  4  o 40.929  1.2653 16.680  1.0282  15.342  1.3577  18.479  1.5744  39.036  1.7391 42.823  1.8383 -3.787514      2.530548  
1 1 1 -17 -4  5  o 10.607  1.5031 0.8570  0.5274  -2.4252 0.8625  2.8181  0.6666  4.4993  2.2496 16.715  1.9941 -12.21606      3.006211  
1 1 1 -17 -4  6  o 33.036  1.0605 10.937  0.6985  11.316  1.0357  10.621  0.9461  33.554  1.5433 32.517  1.4548 1.037727       2.120914  
1 1 1 -17 -4  7  o 55.944  1.6909 31.580  1.8880  30.265  2.5717  33.118  2.7805  54.695  2.3510 57.193  2.4308 -2.497482      3.381711  
1 1 1 -17 -4  8  o 46.381  1.4298 21.151  1.3027  18.962  1.6632  24.626  2.0956  43.375  1.9172 49.386  2.1216 -6.011726      2.859551  
1 1 1 -17 -4  9  o 5.3762  1.5480 0.1215  0.2602  0.3079  0.2849  -0.8173 0.6394  5.8150  2.0104 4.9373  2.3544 0.8777461      3.095955  
1 1 1 -17 -4  10 o 32.636  1.0983 10.455  0.7061  12.217  1.1238  9.3058  0.9077  34.846  1.6125 30.425  1.4917 4.420815       2.196620  
1 1 1 -17 -4  11 o 28.491  1.2991 8.1850  0.7401  8.3825  1.0561  7.9944  1.0375  28.829  1.8316 28.153  1.8427 0.6766739      2.598115  
1 1 1 -17 -4  12 o 33.439  1.3316 11.230  0.8542  11.079  1.0636  11.505  1.4337  33.168  1.6033 33.710  2.1264 -0.5419350     2.663128  
1 1 1 -17 -4  13 o 18.545  1.2555 0.0000  0.0000  ?       ?       3.4551  0.4657  ?       ?      18.545  1.2555 ?              ?         
1 1 1 -17 -4  14 o 25.702  0.9823 6.6514  0.5043  6.2443  0.7117  7.0620  0.7147  24.907  1.4286 26.497  1.3486 -1.590019      1.964641  
1 1 1 -17 -4  15 o 29.484  1.4303 0.0000  0.0000  ?       ?       8.7579  0.8434  ?       ?      29.484  1.4303 ?              ?         
1 1 1 -17 -4  16 o 35.759  1.1781 12.926  0.8416  13.095  1.2226  12.774  1.1603  35.972  1.6994 35.545  1.6322 0.4274940      2.356295  
1 1 1 -17 -4  17 o 22.929  1.3868 5.3057  0.6360  5.3057  0.6360  ?       ?       22.929  1.3868 ?       ?      ?              ?         
1 1 1 -17 -4  18 o 18.457  0.9488 3.3725  0.3452  3.0766  0.4450  3.8198  0.5471  17.468  1.2738 19.447  1.4066 -1.978388      1.897694  
1 1 1 -17 -4  19 o 7.2543  2.1110 -0.0648 0.5840  -1.6047 1.0085  0.7122  0.7163  5.7372  2.7861 8.7715  3.1722 -3.034314      4.221966  
1 1 1 -17 -4  20 o 39.418  1.2812 15.564  0.9966  14.055  1.2876  17.819  1.5738  37.117  1.7345 41.718  1.8862 -4.600494      2.562475  
1 1 1 -17 -4  21 o 20.215  0.9873 4.1631  0.3961  4.2645  0.5325  4.0374  0.5927  20.513  1.2981 19.917  1.4880 0.5951405      1.974609  
1 1 1 -17 -4  22 o 20.707  0.9758 4.3359  0.4022  4.1307  0.5385  4.5949  0.6049  20.167  1.3351 21.247  1.4235 -1.080667      1.951630  
1 1 1 -17 -4  23 o 27.545  1.9580 0.0000  0.0000  ?       ?       7.8823  1.0787  ?       ?      27.545  1.9580 ?              ?         
1 1 1 -17 -4  24 o 19.374  1.5050 3.8645  0.5831  3.8645  0.5831  ?       ?       19.374  1.5050 ?       ?      ?              ?         
1 1 1 -17 -4  25 o 12.249  1.9353 0.0000  0.0000  ?       ?       1.5906  0.4741  ?       ?      12.249  1.9353 ?              ?         
1 1 1 -17 -4  26 o 3.7755  1.8843 0.0000  0.0000  ?       ?       -1.4304 0.5833  ?       ?      3.7755  1.8843 ?              ?         
1 1 1 -17 -4  27 o 5.7350  2.3560 0.0000  0.0000  ?       ?       0.2192  0.4335  ?       ?      5.7350  2.3560 ?              ?         
1 1 1 -17 -4  29 o 13.653  2.5710 2.0844  0.7150  5.3571  1.4232  0.9794  0.8270  18.810  3.9127 8.4951  3.3365 10.31494       5.142065  
1 1 1 -17 -4  30 f 7.9132  1.6266 0.7326  0.2774  0.5013  0.3601  1.0700  0.4349  6.5351  2.2601 9.2914  2.3399 -2.756347      3.253204  
1 1 1 -17 -4  31 o 12.297  1.8378 1.7167  0.4520  1.7167  0.4520  ?       ?       12.297  1.8378 ?       ?      ?              ?         
1 1 1 -17 -4  32 o 6.9689  1.6891 0.6246  0.3110  0.8423  0.3873  0.2298  0.5216  8.1584  2.2842 5.7794  2.4890 2.378970       3.378202  
1 1 1 -17 -4  33 o 10.519  2.1870 0.0000  0.0000  ?       ?       1.4099  0.4448  ?       ?      10.519  2.1870 ?              ?         
1 1 1 -17 -3  1  o 46.029  1.4239 21.141  1.3018  19.353  1.7223  23.525  1.9884  43.795  1.9663 48.264  2.0599 -4.469246      2.847760  
1 1 1 -17 -3  2  o 36.563  1.1541 13.283  0.8379  12.147  1.1070  14.806  1.2822  34.760  1.5924 38.366  1.6711 -3.605618      2.308290  
1 1 1 -17 -3  3  o 27.594  1.3132 0.0000  0.0000  ?       ?       7.6398  0.7247  ?       ?      27.594  1.3132 ?              ?         
1 1 1 -17 -3  4  o 59.138  1.7851 35.387  2.1113  35.080  2.9734  35.699  2.9984  58.879  2.5250 59.397  2.5241 -0.5173073     3.570222  
1 1 1 -17 -3  5  o 44.051  1.3530 19.512  1.1912  18.947  1.6484  20.131  1.7234  43.385  1.8997 44.716  1.9270 -1.330994      2.705961  
1 1 1 -17 -3  6  o 79.248  4.8765 0.0000  0.0000  ?       ?       65.495  7.7290  ?       ?      79.248  4.8765 ?              ?         
1 1 1 -17 -3  7  o 50.765  2.2413 26.240  2.2754  25.793  3.2150  26.688  3.2207  50.325  3.1943 51.206  3.1449 -0.8804131     4.482569  
1 1 1 -17 -3  8  o 25.428  0.9674 6.2981  0.4827  7.4807  0.7806  5.5662  0.6141  27.300  1.4297 23.556  1.3035 3.743774       1.934777  
1 1 1 -17 -3  9  o 44.777  1.9749 20.197  1.7686  20.197  1.7686  ?       ?       44.777  1.9749 ?       ?      ?              ?         
1 1 1 -17 -3  10 o 54.374  1.6533 29.873  1.7974  29.280  2.5055  30.501  2.5801  53.822  2.3276 54.927  2.3486 -1.105396      3.306618  
1 1 1 -17 -3  11 o 80.866  2.4529 66.632  3.9461  62.827  5.2641  71.514  5.9621  78.312  3.3610 83.420  3.5736 -5.108574      4.905791  
1 1 1 -17 -3  12 o 52.526  2.2648 28.117  2.3685  26.737  3.1739  29.851  3.5579  51.118  3.1045 53.935  3.2984 -2.816326      4.529566  
1 1 1 -17 -3  13 o 34.379  1.5972 0.0000  0.0000  ?       ?       11.900  1.0982  ?       ?      34.379  1.5972 ?              ?         
1 1 1 -17 -3  14 o 43.488  1.3857 18.981  1.2005  17.470  1.6142  20.851  1.7960  41.570  1.9415 45.406  1.9777 -3.835194      2.771429  
1 1 1 -17 -3  16 o 42.130  1.3481 17.988  1.1357  17.502  1.5958  18.486  1.6166  41.549  1.9204 42.710  1.8925 -1.160423      2.696190  
1 1 1 -17 -3  17 f 41.170  1.3336 17.196  1.0975  16.546  1.5244  17.895  1.5813  40.362  1.8884 41.977  1.8835 -1.614883      2.667148  
1 1 1 -17 -3  19 o 22.498  0.9877 5.0702  0.4423  4.5065  0.5944  5.7695  0.6620  21.108  1.4079 23.888  1.3856 -2.779697      1.975354  
1 1 1 -17 -3  20 o 40.972  2.0315 17.648  1.6616  16.273  2.2872  19.185  2.4179  39.257  2.9132 42.688  2.8321 -3.430611      4.062938  
1 1 1 -17 -3  21 o 28.238  1.0837 8.0992  0.6111  8.3772  0.8945  7.8559  0.8368  28.683  1.5594 27.793  1.5054 0.8897762      2.167456  
1 1 1 -17 -3  22 o 28.207  1.4709 0.0000  0.0000  ?       ?       8.0947  0.8298  ?       ?      28.207  1.4709 ?              ?         
1 1 1 -17 -3  23 o 9.0042  1.4272 0.7020  0.2957  0.0739  0.3775  1.7000  0.4758  5.1838  2.1696 12.825  1.8549 -7.640741      2.854461  
1 1 1 -17 -3  24 o 14.095  1.4805 2.2078  0.3843  2.8851  0.5307  1.4611  0.5572  16.729  1.5862 11.461  2.5003 5.268147       2.960968  
1 1 1 -17 -3  25 o 4.5716  1.3980 -0.3693 0.2947  0.2852  0.3826  -1.3244 0.4622  5.9325  2.2819 3.2108  1.6156 2.721781       2.795951  
1 1 1 -17 -3  26 o 14.524  1.4637 2.3711  0.3906  2.6684  0.5024  1.9169  0.6211  16.010  1.5691 13.038  2.4714 2.972218       2.927403  
1 1 1 -17 -3  27 o 19.757  1.5608 0.0000  0.0000  ?       ?       4.1415  0.6167  ?       ?      19.757  1.5608 ?              ?         
1 1 1 -17 -3  28 o 4.7357  2.1119 -0.0571 0.4077  -0.0571 0.4077  ?       ?       4.7357  2.1119 ?       ?      ?              ?         
1 1 1 -17 -3  29 o 9.6752  2.4876 1.4429  0.7271  0.2049  1.2981  2.0089  0.8778  7.6434  3.5462 11.707  3.4895 -4.063630      4.975136  
1 1 1 -17 -3  30 o 10.167  1.5184 1.1824  0.3148  0.6079  0.4143  1.9671  0.4842  7.0753  2.4265 13.258  1.8261 -6.182912      3.036810  
1 1 1 -17 -3  31 o 6.8992  2.4431 0.5841  0.4229  0.5841  0.4229  ?       ?       6.8992  2.4431 ?       ?      ?              ?         
1 1 1 -17 -3  32 o 4.4274  1.4698 -0.2351 0.3147  -0.1676 0.3817  -0.3783 0.5561  4.1975  1.9380 4.6573  2.2102 -0.4598031     2.939533  
1 1 1 -17 -3  33 o 9.9533  1.5059 1.2973  0.3220  2.0846  0.4598  0.5391  0.4512  13.448  1.7095 6.4585  2.4797 6.989575       3.011831  
1 1 1 -17 -2  1  o 9.8555  1.2777 0.0000  0.0000  ?       ?       0.9743  0.2518  ?       ?      9.8555  1.2777 ?              ?         
1 1 1 -17 -2  2  o 18.731  0.8249 3.5136  0.3087  3.2845  0.4296  3.7580  0.4438  18.100  1.1868 19.363  1.1459 -1.262400      1.649711  
1 1 1 -17 -2  3  o 78.964  2.3804 63.068  3.7362  59.316  4.9631  67.975  5.6758  76.326  3.2513 81.602  3.4778 -5.276184      4.760827  
1 1 1 -17 -2  4  o 46.570  1.4244 21.811  1.3259  21.215  1.8371  22.458  1.9155  45.909  2.0008 47.231  2.0278 -1.321804      2.848742  
1 1 1 -17 -2  5  o 48.029  1.4670 23.149  1.4062  22.092  1.9147  24.387  2.0720  46.847  2.0436 49.210  2.1052 -2.363194      2.933972  
1 1 1 -17 -2  6  o 60.689  2.2687 37.759  2.6096  36.346  4.4204  38.516  3.2331  59.649  3.7053 61.730  2.6187 -2.081249      4.537330  
1 1 1 -17 -2  7  o 43.911  1.9820 19.529  1.7399  19.064  2.4736  19.984  2.4478  43.384  2.8508 44.437  2.7542 -1.052998      3.963912  
1 1 1 -17 -2  8  f 37.740  1.8026 14.343  1.3498  14.788  2.0549  14.006  1.7903  38.231  2.6875 37.249  2.4031 0.9817467      3.605187  
1 1 1 -17 -2  9  o 26.022  1.1657 6.9158  0.5946  7.5365  0.7903  6.1058  0.9028  27.404  1.4419 24.639  1.8320 2.764805       2.331382  
1 1 1 -17 -2  10 o 113.421 3.4799 134.204 7.8938  133.856 11.142  134.554 11.185  113.276 4.9181 113.565 4.9245 -0.2888870     6.959744  
1 1 1 -17 -2  11 o 52.445  1.6038 27.774  1.6822  27.531  2.3792  28.016  2.3788  52.215  2.2783 52.676  2.2579 -0.4617348     3.207644  
1 1 1 -17 -2  12 o 47.944  1.5113 22.812  1.4346  20.526  1.8736  26.052  2.2306  45.102  2.0770 50.786  2.1960 -5.683746      3.022671  
1 1 1 -17 -2  13 o 34.091  1.5382 11.144  1.0060  9.7621  1.2303  13.933  1.7475  31.099  1.9781 37.082  2.3562 -5.982792      3.076478  
1 1 1 -17 -2  14 o 61.873  1.8929 38.803  2.3332  36.632  3.1348  41.498  3.4935  59.972  2.6136 63.774  2.7390 -3.802025      3.785864  
1 1 1 -17 -2  15 o 18.280  1.3531 3.3598  0.4947  3.3598  0.4947  ?       ?       18.280  1.3531 ?       ?      ?              ?         
1 1 1 -17 -2  16 o 5.0916  2.2501 0.0000  0.0000  ?       ?       -0.1341 0.4507  ?       ?      5.0916  2.2501 ?              ?         
1 1 1 -17 -2  18 o 33.801  1.6164 0.0000  0.0000  ?       ?       11.566  1.0927  ?       ?      33.801  1.6164 ?              ?         
1 1 1 -17 -2  19 o 44.623  1.4299 20.334  1.2760  20.191  1.8106  20.475  1.7986  44.461  2.0361 44.785  2.0080 -0.3236046     2.859712  
1 1 1 -17 -2  20 o 24.819  2.1411 6.3644  0.9456  3.4772  1.2271  10.585  1.4837  17.658  3.5995 31.981  2.3197 -14.32289      4.282218  
1 1 1 -17 -2  21 o 23.441  1.0394 5.5600  0.4864  5.2958  0.6639  5.8662  0.7147  22.845  1.4531 24.036  1.4867 -1.190548      2.078881  
1 1 1 -17 -2  22 o 5.0741  1.5408 -0.0675 0.2999  0.1951  0.3808  -0.4964 0.4867  5.6762  2.2531 4.4720  2.1023 1.204226       3.081542  
1 1 1 -17 -2  23 o 10.988  1.5674 1.3512  0.3319  1.6617  0.4406  0.9434  0.5049  12.708  1.7335 9.2687  2.6119 3.438865       3.134821  
1 1 1 -17 -2  24 o 12.288  1.6257 1.5961  0.3748  1.5168  0.4643  1.7443  0.6348  12.058  1.9253 12.518  2.6200 -0.4598999     3.251312  
1 1 1 -17 -2  25 o 13.263  1.4126 1.9379  0.3519  2.3700  0.4835  1.4508  0.5133  15.107  1.6002 11.419  2.3283 3.688188       2.825179  
1 1 1 -17 -2  27 o 5.0906  2.2649 0.0000  0.0000  ?       ?       -0.0601 0.4665  ?       ?      5.0906  2.2649 ?              ?         
1 1 1 -17 -2  28 f 11.337  2.0986 1.4811  0.4579  1.4811  0.4579  ?       ?       11.337  2.0986 ?       ?      ?              ?         
1 1 1 -17 -2  29 o 10.501  1.6617 1.3265  0.3397  1.2734  0.4650  1.3872  0.4974  10.296  2.3146 10.705  2.3851 -0.4089584     3.323498  
1 1 1 -17 -2  30 o 4.4853  2.1072 0.0000  0.0000  ?       ?       -0.3299 0.4875  ?       ?      4.4853  2.1072 ?              ?         
1 1 1 -17 -2  31 o 15.228  1.7524 2.5948  0.5337  2.5948  0.5337  ?       ?       15.228  1.7524 ?       ?      ?              ?         
1 1 1 -17 -2  32 o 6.9847  2.7854 0.0000  0.0000  ?       ?       0.5965  0.5845  ?       ?      6.9847  2.7854 ?              ?         
1 1 1 -17 -2  33 o 8.5338  1.6912 0.9972  0.3143  0.6970  0.4504  1.2822  0.4388  7.1090  2.5209 9.9586  2.2552 -2.849618      3.382422  
1 1 1 -17 -1  1  o 18.561  0.8290 3.4155  0.3058  2.9427  0.4105  4.0048  0.4583  17.133  1.1979 19.990  1.1463 -2.856150      1.657975  
1 1 1 -17 -1  2  o 132.796 4.1096 185.531 10.906  181.295 15.074  190.184 15.800  131.288 5.7407 134.303 5.8821 -3.015442      8.219197  
1 1 1 -17 -1  3  o 85.684  2.5801 74.756  4.4190  73.018  6.1230  76.646  6.3838  84.660  3.6163 86.708  3.6812 -2.048531      5.160298  
1 1 1 -17 -1  4  o 20.140  0.9275 3.9905  0.3698  4.6200  0.5750  3.5464  0.4829  21.468  1.3392 18.811  1.2837 2.657253       1.855043  
1 1 1 -17 -1  5  o 16.591  1.3120 2.7587  0.4354  2.7587  0.4354  ?       ?       16.591  1.3120 ?       ?      ?              ?         
1 1 1 -17 -1  6  o 64.448  1.9463 41.927  2.5081  41.312  3.5036  42.574  3.5921  63.966  2.7387 64.930  2.7661 -0.9636765     3.892520  
1 1 1 -17 -1  7  o 30.307  1.0464 9.2157  0.6339  9.0781  0.9085  9.3462  0.8848  30.085  1.5099 30.530  1.4491 -0.4447155     2.092791  
1 1 1 -17 -1  8  o 38.645  1.8206 14.881  1.3882  16.192  2.1824  13.990  1.7991  40.036  2.7255 37.254  2.4147 2.782089       3.641250  
1 1 1 -17 -1  9  o 26.204  1.0268 6.8597  0.5370  6.4204  0.7321  7.3713  0.7900  25.299  1.4469 27.108  1.4572 -1.808121      2.053520  
1 1 1 -17 -1  10 o 34.404  1.6165 0.0000  0.0000  ?       ?       11.887  1.1123  ?       ?      34.404  1.6165 ?              ?         
1 1 1 -17 -1  11 o 54.529  1.6731 29.958  1.8221  28.787  2.4969  31.292  2.6651  53.398  2.3380 55.661  2.3940 -2.262489      3.346271  
1 1 1 -17 -1  12 f 38.411  1.2511 14.829  0.9607  14.371  1.3365  15.319  1.3820  37.798  1.7679 39.024  1.7708 -1.225300      2.502240  
1 1 1 -17 -1  13 o 46.019  2.0043 21.541  1.8447  21.711  2.6075  21.372  2.6100  46.203  2.8218 45.834  2.8471 0.3688965      4.008587  
1 1 1 -17 -1  14 o 36.375  1.4836 12.734  0.9823  11.903  1.1523  14.942  1.8790  34.381  1.6757 38.369  2.4486 -3.987579      2.967119  
1 1 1 -17 -1  15 o 57.230  1.7590 33.322  2.0133  32.940  2.8305  33.713  2.8642  56.899  2.4874 57.562  2.4879 -0.6630898     3.518068  
1 1 1 -17 -1  16 o 31.717  1.6058 0.0000  0.0000  ?       ?       10.143  1.0186  ?       ?      31.717  1.6058 ?              ?         
1 1 1 -17 -1  17 o 15.987  1.7021 0.0000  0.0000  ?       ?       2.5837  0.5442  ?       ?      15.987  1.7021 ?              ?         
1 1 1 -17 -1  18 o 69.285  2.1544 49.873  2.9792  47.838  4.0587  52.250  4.3868  67.806  2.9929 70.764  3.0996 -2.957710      4.308700  
1 1 1 -17 -1  19 o 23.061  1.0646 5.2352  0.4844  6.3730  0.7627  4.4657  0.6272  25.104  1.5190 21.018  1.4920 4.085497       2.129211  
1 1 1 -17 -1  20 o 9.4551  2.5946 0.0000  0.0000  ?       ?       0.9622  0.5053  ?       ?      9.4551  2.5946 ?              ?         
1 1 1 -17 -1  21 o 7.6710  2.3706 -0.0537 0.6850  -1.0036 1.2739  0.3326  0.8124  7.4010  3.4639 7.9410  3.2375 -0.5399671     4.741272  
1 1 1 -17 -1  22 f 13.632  1.5279 2.0685  0.3735  3.4351  0.5438  0.8489  0.5138  18.374  1.4799 8.8905  2.6736 9.483171       3.055884  
1 1 1 -17 -1  23 o 27.308  1.2249 7.6537  0.6493  7.7314  1.0545  7.6062  0.8241  27.329  1.9292 27.287  1.5100 0.4216576E-01  2.449889  
1 1 1 -17 -1  24 o 22.222  1.3424 5.1866  0.5859  6.2896  0.8301  4.0920  0.8270  24.693  1.6809 19.751  2.0934 4.941416       2.684776  
1 1 1 -17 -1  25 o 18.511  1.6225 0.0000  0.0000  ?       ?       3.5581  0.6007  ?       ?      18.511  1.6225 ?              ?         
1 1 1 -17 -1  27 o 14.716  1.2589 2.3094  0.3693  2.1082  0.4988  2.5534  0.5493  14.012  1.7799 15.420  1.7810 -1.408060      2.517897  
1 1 1 -17 -1  28 o 14.762  1.6792 2.3607  0.4958  2.3607  0.4958  ?       ?       14.762  1.6792 ?       ?      ?              ?         
1 1 1 -17 -1  29 o 4.4319  2.0466 -0.2148 0.4259  -0.2148 0.4259  ?       ?       4.4319  2.0466 ?       ?      ?              ?         
1 1 1 -17 -1  32 o 6.4220  1.8700 0.2440  0.3870  -0.1107 0.4768  0.9286  0.6624  4.7937  2.1939 8.0504  3.0289 -3.256683      3.739968  
1 1 1 -17 0   1  o 62.128  1.8667 38.907  2.3161  37.567  3.1734  40.436  3.3882  60.994  2.6014 63.262  2.6779 -2.268063      3.733428  
1 1 1 -17 0   2  o 56.195  1.7008 31.815  1.9115  31.621  2.7000  32.010  2.7064  56.023  2.4098 56.368  2.4007 -0.3446960     3.401521  
1 1 1 -17 0   3  f 36.665  1.1949 13.198  0.8657  11.635  1.1237  15.481  1.3579  34.055  1.6499 39.275  1.7288 -5.220112      2.389720  
1 1 1 -17 0   4  o 41.109  1.3105 16.896  1.0751  15.905  1.4620  18.062  1.5863  39.804  1.8365 42.414  1.8701 -2.610512      2.621026  
1 1 1 -17 0   5  o 9.0887  1.3363 0.7161  0.2825  -0.0270 0.3689  1.7708  0.4395  4.8909  2.0994 13.286  1.6539 -8.395475      2.672552  
1 1 1 -17 0   6  o 9.5298  1.4956 0.8713  0.2938  0.4295  0.3831  1.5022  0.4578  6.8276  2.3334 12.232  1.8713 -5.404376      2.991129  
1 1 1 -17 0   7  o 90.717  2.7221 83.673  4.9376  82.469  6.8904  84.944  7.0790  90.056  3.8256 91.378  3.8735 -1.322365      5.444188  
1 1 1 -17 0   8  o 16.840  1.4498 3.0911  0.4403  3.9068  0.5840  2.0170  0.6702  19.740  1.4793 13.940  2.4939 5.799492       2.899612  
1 1 1 -17 0   9  o 68.057  2.9526 47.075  3.9982  49.972  6.0291  44.801  5.3417  69.865  4.3148 66.249  4.0315 3.616035       5.905139  
1 1 1 -17 0   10 o 29.032  1.4718 0.0000  0.0000  ?       ?       8.4544  0.8546  ?       ?      29.032  1.4718 ?              ?         
1 1 1 -17 0   11 o 26.948  1.0502 7.2621  0.5649  6.6855  0.7747  7.9167  0.8254  25.809  1.5007 28.088  1.4694 -2.278330      2.100301  
1 1 1 -17 0   12 o 20.397  1.0906 4.1213  0.4405  5.0351  0.6633  3.4002  0.5892  22.395  1.4809 18.398  1.6013 3.997570       2.181135  
1 1 1 -17 0   13 o 57.880  1.7788 33.917  2.0590  33.501  2.9045  34.336  2.9193  57.521  2.5248 58.239  2.5063 -0.7178383     3.557554  
1 1 1 -17 0   14 o 23.600  1.3684 5.5071  0.6356  7.1175  0.9698  4.2945  0.8415  26.577  1.8245 20.624  2.0400 5.952265       2.736836  
1 1 1 -17 0   16 f 10.110  2.4748 0.0000  0.0000  ?       ?       1.0821  0.4970  ?       ?      10.110  2.4748 ?              ?         
1 1 1 -17 0   17 o 27.670  1.0826 7.7219  0.5990  7.6425  0.8519  7.7996  0.8424  27.527  1.5475 27.813  1.5144 -0.2866039     2.165221  
1 1 1 -17 0   18 o 26.729  1.1060 7.1815  0.5889  7.6332  0.8816  6.8177  0.7913  27.476  1.6043 25.981  1.5228 1.495003       2.211902  
1 1 1 -17 0   19 o 22.609  1.5604 5.1716  0.7056  5.1716  0.7056  ?       ?       22.609  1.5604 ?       ?      ?              ?         
1 1 1 -17 0   20 o 29.175  1.1447 8.2658  0.6530  6.7146  0.8275  10.826  1.0630  25.710  1.6093 32.640  1.6284 -6.929296      2.289470  
1 1 1 -17 0   21 o 15.564  2.4858 3.0704  0.7706  1.3796  1.3457  3.8952  0.9399  11.767  4.3387 19.360  2.4274 -7.593069      4.971619  
1 1 1 -17 0   22 o 33.024  1.6912 0.0000  0.0000  ?       ?       11.156  1.1170  ?       ?      33.024  1.6912 ?              ?         
1 1 1 -17 0   23 o 11.399  2.5215 0.0000  0.0000  ?       ?       1.4238  0.5596  ?       ?      11.399  2.5215 ?              ?         
1 1 1 -17 0   24 o 28.143  1.1817 8.1638  0.6644  7.6938  0.9351  8.6432  0.9443  27.304  1.7123 28.982  1.6291 -1.678257      2.363439  
1 1 1 -17 0   25 o 37.200  1.5622 14.474  1.0880  15.797  1.9379  13.865  1.3147  38.008  2.5493 36.392  1.8063 1.616367       3.124360  
1 1 1 -17 0   26 o 16.665  1.2225 2.9165  0.4011  3.5876  0.5800  2.3012  0.5553  18.578  1.5609 14.752  1.8821 3.825714       2.445091  
1 1 1 -17 0   27 o 16.684  1.2208 2.8986  0.3987  2.1878  0.5243  3.8730  0.6138  14.247  1.8400 19.121  1.6051 -4.874534      2.441689  
1 1 1 -17 0   28 o 6.3814  2.5774 0.0000  0.0000  ?       ?       0.3598  0.5091  ?       ?      6.3814  2.5774 ?              ?         
1 1 1 -17 0   29 o 5.1334  2.3358 0.0000  0.0000  ?       ?       -0.1258 0.5276  ?       ?      5.1334  2.3358 ?              ?         
1 1 1 -17 0   30 o 9.4096  1.7430 1.3281  0.4249  1.7895  0.4885  -0.1075 0.8616  12.573  1.9425 6.2467  2.8947 6.325833       3.486070  
1 1 1 -17 0   31 o 6.4268  1.7099 0.2844  0.3574  0.9306  0.5080  -0.3491 0.5030  8.3625  2.6843 4.4911  2.1188 3.871397       3.419738  
1 1 1 -17 0   32 o 8.0076  2.7925 0.0000  0.0000  ?       ?       0.8820  0.5507  ?       ?      8.0076  2.7925 ?              ?         
1 1 1 -17 0   33 o 4.6894  1.5342 -0.1898 0.3538  0.1450  0.4861  -0.5670 0.5160  5.2882  2.3370 4.0907  1.9885 1.197490       3.068467  
1 1 1 -17 1   1  o 41.658  1.3029 17.221  1.0750  18.857  1.6656  16.053  1.4072  43.327  1.9222 39.990  1.7595 3.336586       2.605871  
1 1 1 -17 1   2  o 46.277  1.4298 21.486  1.3224  20.714  1.8287  22.333  1.9145  45.407  2.0136 47.147  2.0303 -1.739510      2.859544  
1 1 1 -17 1   3  o 50.565  1.5552 25.065  1.5463  22.426  1.9787  29.205  2.4785  47.243  2.0942 53.886  2.2997 -6.643749      3.110356  
1 1 1 -17 1   4  o 34.259  1.1426 11.736  0.7806  12.179  1.1570  11.366  1.0575  34.847  1.6601 33.670  1.5704 1.177261       2.285201  
1 1 1 -17 1   5  o 46.915  1.4618 21.979  1.3660  20.758  1.8334  23.503  2.0479  45.463  2.0164 48.366  2.1171 -2.902554      2.923690  
1 1 1 -17 1   6  o 20.881  1.0216 4.1736  0.4164  3.2266  0.5311  5.6855  0.6711  17.942  1.4800 23.819  1.4086 -5.877359      2.043185  
1 1 1 -17 1   7  o 57.493  1.7479 33.069  2.0016  31.156  2.6859  35.458  3.0016  55.644  2.4135 59.343  2.5290 -3.699207      3.495820  
1 1 1 -17 1   8  o 87.027  3.2332 77.076  5.2615  76.319  6.3854  78.678  9.2861  86.711  3.6820 87.343  5.3159 -0.6312790     6.466500  
1 1 1 -17 1   9  o 49.819  2.2176 24.873  2.1891  26.753  3.3764  23.510  2.8754  51.400  3.2844 48.237  2.9805 3.163219       4.435157  
1 1 1 -17 1   10 o 36.897  1.2346 13.596  0.9086  12.699  1.2305  14.672  1.3472  35.567  1.7298 38.228  1.7621 -2.661098      2.469245  
1 1 1 -17 1   11 o 37.527  1.2484 14.144  0.9368  13.823  1.3129  14.476  1.3371  37.094  1.7697 37.961  1.7612 -0.8670349     2.496715  
1 1 1 -17 1   12 o 58.736  1.7916 34.840  2.1033  33.916  2.9103  35.851  3.0431  57.927  2.5120 59.546  2.5553 -1.618664      3.583259  
1 1 1 -17 1   13 o 84.399  2.5635 72.893  4.3234  70.912  5.9661  75.083  6.2740  83.216  3.5847 85.582  3.6655 -2.366402      5.126998  
1 1 1 -17 1   14 o 24.077  1.4355 5.8554  0.6826  7.1207  0.9883  4.7011  0.9439  26.585  1.8588 21.570  2.1881 5.014849       2.871051  
1 1 1 -17 1   15 o 8.5431  2.4995 0.7553  0.4540  0.7553  0.4540  ?       ?       8.5431  2.4995 ?       ?      ?              ?         
1 1 1 -17 1   16 f 47.859  1.5163 23.218  1.4512  23.011  2.0630  23.420  2.0417  47.641  2.1651 48.076  2.1234 -0.4342957     3.032574  
1 1 1 -17 1   17 o 31.569  1.1600 10.042  0.7311  10.342  1.0723  9.7812  0.9995  32.002  1.6753 31.135  1.6050 0.8665981      2.320091  
1 1 1 -17 1   18 o 80.191  2.5058 67.603  4.0156  65.706  5.5435  69.698  5.8246  79.050  3.5063 81.331  3.5808 -2.280571      5.011634  
1 1 1 -17 1   19 o 23.188  1.1076 5.4466  0.5128  5.1126  0.7268  5.7777  0.7237  22.470  1.6173 23.906  1.5137 -1.435148      2.215198  
1 1 1 -17 1   20 o 24.551  1.5493 0.0000  0.0000  ?       ?       6.1137  0.7608  ?       ?      24.551  1.5493 ?              ?         
1 1 1 -17 1   21 o 18.606  2.3731 4.4526  0.9214  0.5163  1.3756  7.6556  1.2408  10.009  4.1623 27.203  2.2807 -17.19456      4.746166  
1 1 1 -17 1   22 o 6.6990  1.8368 0.3196  0.3459  0.2709  0.4457  0.3933  0.5487  6.2732  2.4526 7.1249  2.7348 -0.8516841     3.673504  
1 1 1 -17 1   23 o 20.214  4.2045 4.8609  1.6434  4.8609  1.6434  ?       ?       20.214  4.2045 ?       ?      ?              ?         
1 1 1 -17 1   24 o 7.4352  2.6260 0.5428  0.4883  0.5428  0.4883  ?       ?       7.4352  2.6260 ?       ?      ?              ?         
1 1 1 -17 1   25 o 18.706  1.7467 3.6531  0.6535  3.6531  0.6535  ?       ?       18.706  1.7467 ?       ?      ?              ?         
1 1 1 -17 1   27 o 8.2319  1.7332 0.7434  0.3776  1.3737  0.5077  -0.0370 0.5649  10.844  2.4045 5.6200  2.4969 5.223800       3.466381  
1 1 1 -17 1   29 o 3.9724  1.9369 -0.7286 0.5000  -0.7286 0.5000  ?       ?       3.9724  1.9369 ?       ?      ?              ?         
1 1 1 -17 1   30 o 8.6713  2.1358 0.6315  0.4482  0.1274  0.5207  2.0718  0.8802  5.6288  2.4560 11.714  3.4949 -6.084911      4.271536  
1 1 1 -17 1   31 o 5.3255  2.3436 0.0872  0.4826  0.0872  0.4826  ?       ?       5.3255  2.3436 ?       ?      ?              ?         
1 1 1 -17 1   32 o 5.7924  1.3603 0.2952  0.2709  0.7384  0.3109  -1.1039 0.5523  7.8382  1.9810 3.7466  1.8647 4.091578       2.720577  
1 1 1 -17 1   33 o 4.3687  2.0975 0.0000  0.0000  ?       ?       -0.4092 0.5298  ?       ?      4.3687  2.0975 ?              ?         
1 1 1 -17 2   1  o 17.003  1.2118 3.0112  0.3966  3.5677  0.5297  2.3018  0.5982  18.868  1.4039 15.139  1.9756 3.728980       2.423586  
1 1 1 -17 2   2  o 42.720  1.3416 18.307  1.1458  17.746  1.5959  18.903  1.6462  42.046  1.8978 43.395  1.8968 -1.348679      2.683139  
1 1 1 -17 2   3  o 23.151  1.3616 0.0000  0.0000  ?       ?       5.3700  0.6305  ?       ?      23.151  1.3616 ?              ?         
1 1 1 -17 2   4  o 78.428  2.3499 62.136  3.6835  60.703  5.0980  63.701  5.3282  77.492  3.2894 79.364  3.3568 -1.872925      4.699791  
1 1 1 -17 2   5  o 108.145 4.0226 120.914 8.2113  120.130 14.119  121.315 10.094  107.309 6.5786 108.982 4.6310 -1.672943      8.045126  
1 1 1 -17 2   6  o 42.623  1.3471 18.191  1.1466  17.491  1.5693  18.992  1.6793  41.748  1.8794 43.499  1.9303 -1.750534      2.694114  
1 1 1 -17 2   7  o 32.521  1.1293 10.519  0.7314  9.6818  0.9807  11.567  1.0978  31.076  1.5779 33.965  1.6160 -2.889275      2.258599  
1 1 1 -17 2   8  o 37.006  1.5215 13.929  1.0829  14.410  1.3697  13.126  1.7685  37.895  1.8072 36.116  2.4483 1.779575       3.043061  
1 1 1 -17 2   9  f 72.627  3.1466 53.880  4.5670  54.660  6.6076  53.167  6.3195  73.105  4.5192 72.149  4.3795 0.9561691      6.293108  
1 1 1 -17 2   10 o 38.842  1.3017 15.011  1.0062  13.768  1.3441  16.594  1.5176  37.032  1.8147 40.651  1.8666 -3.618549      2.603356  
1 1 1 -17 2   12 o 24.199  1.1356 5.8013  0.5459  6.6700  0.8308  5.1414  0.7241  25.772  1.6118 22.627  1.6001 3.144358       2.271198  
1 1 1 -17 2   13 o 54.563  1.6933 30.054  1.8469  29.141  2.5631  31.039  2.6636  53.704  2.3863 55.422  2.4031 -1.717365      3.386638  
1 1 1 -17 2   14 o 18.280  1.4943 3.1120  0.5089  2.7116  0.6025  4.1082  0.9504  16.409  1.8359 20.151  2.3582 -3.741995      2.988617  
1 1 1 -17 2   15 o 33.478  1.7174 11.292  1.1499  11.292  1.1499  ?       ?       33.478  1.7174 ?       ?      ?              ?         
1 1 1 -17 2   16 o 11.843  1.6574 1.4903  0.3802  1.7443  0.5128  1.1803  0.5666  13.134  1.9522 10.552  2.6790 2.582539       3.314795  
1 1 1 -17 2   17 o 76.816  2.3774 61.306  3.6523  60.857  5.1477  61.760  5.1829  76.533  3.3630 77.100  3.3612 -0.5673141     4.754739  
1 1 1 -17 2   18 o 53.252  1.6860 28.839  1.7883  27.019  2.4003  31.109  2.6812  51.402  2.3348 55.103  2.4329 -3.700836      3.371982  
1 1 1 -17 2   20 o 19.289  1.6299 3.7796  0.6288  3.7796  0.6288  ?       ?       19.289  1.6299 ?       ?      ?              ?         
1 1 1 -17 2   21 o 19.431  2.3229 4.1064  0.7814  4.0872  1.4813  4.1138  0.9197  18.929  4.0325 19.933  2.3070 -1.004482      4.645814  
1 1 1 -17 2   22 o 23.741  1.6412 0.0000  0.0000  ?       ?       5.7580  0.7793  ?       ?      23.741  1.6412 ?              ?         
1 1 1 -17 2   23 o 27.592  1.1569 7.6762  0.6331  6.7724  0.8338  8.9069  0.9730  25.711  1.6215 29.473  1.6506 -3.761950      2.313777  
1 1 1 -17 2   24 o 6.8493  1.7632 0.0543  0.3689  -0.5325 0.4711  0.9854  0.5934  4.2802  2.0326 9.4184  2.8816 -5.138218      3.526375  
1 1 1 -17 2   25 o 6.6824  1.8949 0.1644  0.4628  0.6892  0.5146  -2.0525 1.0577  7.9995  2.7046 5.3653  2.6548 2.634193       3.789785  
1 1 1 -17 2   26 o 34.698  1.3101 12.725  0.9067  12.498  1.3234  12.925  1.2448  34.331  1.9275 35.065  1.7750 -0.7338867     2.620257  
1 1 1 -17 2   27 o 5.9056  1.7812 0.1461  0.3723  0.2408  0.5006  0.0289  0.5567  6.0848  2.5195 5.7264  2.5186 0.3583136      3.562463  
1 1 1 -17 2   28 o 15.090  2.1331 0.0000  0.0000  ?       ?       2.5775  0.6438  ?       ?      15.090  2.1331 ?              ?         
1 1 1 -17 2   29 o 8.5698  1.6959 0.8341  0.2483  0.8032  0.2713  0.9935  0.6157  8.4765  1.6597 8.6631  2.9581 -0.1865931     3.391896  
1 1 1 -17 2   30 o 8.0817  1.3041 1.0212  0.2571  1.3577  0.2861  -0.3929 0.5865  11.331  1.2625 4.8328  2.2823 6.497774       2.608218  
1 1 1 -17 2   31 o 7.4340  1.1229 0.7263  0.2731  1.3835  0.3120  -1.4274 0.5648  11.340  1.3756 3.5279  1.7752 7.812321       2.245790  
1 1 1 -17 2   32 o 9.6221  1.7090 0.3088  0.2817  -0.0434 0.2984  3.1900  0.8536  4.0153  1.7983 15.229  2.9067 -11.21349      3.417974  
1 1 1 -17 2   33 o 5.0110  2.0068 0.2424  0.3050  0.2424  0.3050  ?       ?       5.0110  2.0068 ?       ?      ?              ?         
1 1 1 -17 3   1  o 55.012  2.3475 30.610  2.5825  31.029  3.6870  30.206  3.6184  55.380  3.3288 54.644  3.3109 0.7359009      4.695041  
1 1 1 -17 3   2  o 64.070  1.9302 41.346  2.4726  41.853  3.5520  40.868  3.4439  64.447  2.7558 63.693  2.7036 0.7536049      3.860492  
1 1 1 -17 3   3  o 87.604  2.6236 77.732  4.5942  79.229  6.6303  76.350  6.3717  88.402  3.7501 86.806  3.6701 1.595840       5.247123  
1 1 1 -17 3   4  o 97.106  2.9141 95.839  5.6594  95.563  7.9839  96.118  8.0235  96.967  4.1168 97.245  4.1254 -0.2777252     5.828109  
1 1 1 -17 3   5  o 45.838  2.0214 0.0000  0.0000  ?       ?       21.094  1.8532  ?       ?      45.838  2.0214 ?              ?         
1 1 1 -17 3   6  o 74.838  2.2475 56.557  3.3640  56.492  4.7641  56.622  4.7507  74.794  3.1848 74.883  3.1721 -0.8889008E-01 4.495039  
1 1 1 -17 3   7  o 51.812  1.6016 26.954  1.6588  26.118  2.3006  27.860  2.3939  50.976  2.2565 52.647  2.2735 -1.670719      3.203257  
1 1 1 -17 3   8  o 120.489 4.5777 148.871 10.130  144.969 12.077  158.130 18.604  118.830 5.0817 122.148 7.6156 -3.317329      9.155356  
1 1 1 -17 3   9  o 85.592  3.7019 75.297  6.3292  72.699  8.6891  78.234  9.2377  84.054  5.1688 87.131  5.3011 -3.077141      7.403881  
1 1 1 -17 3   10 o 100.920 3.7871 105.510 7.2089  104.479 12.400  106.037 8.8599  99.988  6.2009 101.852 4.3494 -1.863777      7.574172  
1 1 1 -17 3   11 o 82.426  2.4879 69.033  4.0995  70.100  5.9016  68.038  5.6989  83.027  3.5540 81.824  3.4824 1.202972       4.975758  
1 1 1 -17 3   12 o 45.393  1.4635 20.736  1.3282  20.000  1.8568  21.507  1.9006  44.567  2.0832 46.219  2.0560 -1.651932      2.926942  
1 1 1 -17 3   13 o 58.410  1.7985 34.508  2.1002  34.813  3.0164  34.221  2.9259  58.652  2.5714 58.167  2.5151 0.4851646      3.596913  
1 1 1 -17 3   14 o 18.172  1.7703 3.5424  0.5962  4.2873  0.7968  2.5946  0.8988  20.625  1.9316 15.718  2.9674 4.907360       3.540665  
1 1 1 -17 3   15 o 33.818  1.6825 0.0000  0.0000  ?       ?       11.519  1.1380  ?       ?      33.818  1.6825 ?              ?         
1 1 1 -17 3   16 o 41.300  1.3754 17.235  1.1357  16.665  1.5858  17.835  1.6272  40.598  1.9531 42.002  1.9370 -1.404121      2.750778  
1 1 1 -17 3   17 o 48.613  1.5538 23.625  1.4946  21.393  1.9479  26.820  2.3307  45.895  2.1222 51.331  2.2702 -5.435650      3.107663  
1 1 1 -17 3   18 o 54.342  1.7157 30.157  1.8609  28.673  2.5347  31.892  2.7407  52.914  2.3951 55.771  2.4571 -2.856827      3.431324  
1 1 1 -17 3   19 o 30.907  1.1891 9.6794  0.7349  9.4719  1.0291  9.8954  1.0498  30.569  1.6832 31.245  1.6799 -0.6766319     2.378111  
1 1 1 -17 3   20 o 18.706  1.7876 0.0000  0.0000  ?       ?       3.5672  0.6688  ?       ?      18.706  1.7876 ?              ?         
1 1 1 -17 3   21 o 37.999  2.1351 15.311  1.5844  15.345  2.5220  15.289  2.0363  37.793  3.3366 38.205  2.6650 -0.4121017     4.270277  
1 1 1 -17 3   22 o 24.795  1.1873 6.2847  0.5885  6.2254  0.8177  6.3484  0.8476  24.681  1.6565 24.909  1.7015 -0.2279301     2.374637  
1 1 1 -17 3   23 o 7.6722  1.8546 0.2948  0.4007  -0.3158 0.5195  1.1920  0.6297  5.0036  2.2900 10.341  2.9178 -5.337195      3.709152  
1 1 1 -17 3   24 o 19.236  1.9352 0.0000  0.0000  ?       ?       3.8604  0.7445  ?       ?      19.236  1.9352 ?              ?         
1 1 1 -17 3   25 o 32.546  1.7124 11.486  1.1111  12.820  1.6233  10.311  1.5240  34.382  2.3606 30.709  2.4814 3.672909       3.424865  
1 1 1 -17 3   26 o 21.864  1.2229 4.9964  0.5335  5.5017  0.7803  4.5528  0.7310  22.914  1.7026 20.814  1.7559 2.099628       2.445842  
1 1 1 -17 3   27 o 19.350  1.0435 3.5462  0.3536  3.1602  0.4029  4.8426  0.7383  17.487  1.1519 21.212  1.7403 -3.724653      2.086950  
1 1 1 -17 3   30 o 12.962  1.5447 2.5244  0.3501  3.5230  0.4376  0.7491  0.5835  18.292  1.1962 7.6317  2.8484 10.66049       3.089406  
1 1 1 -17 3   31 o 9.1516  1.5142 0.9193  0.2772  0.9193  0.2772  ?       ?       9.1516  1.5142 ?       ?      ?              ?         
1 1 1 -17 3   32 o 6.4703  1.9017 -0.1727 0.4093  -0.7695 0.4771  1.4909  0.7965  3.6729  1.8090 9.2677  3.3455 -5.594781      3.803319  
1 1 1 -17 4   1  f 24.239  1.3235 5.6691  0.6220  5.0408  0.7735  6.8189  1.0464  22.418  1.7251 26.060  2.0077 -3.641859      2.647066  
1 1 1 -17 4   2  o 66.361  2.0013 44.328  2.6533  45.531  3.8615  43.252  3.6518  67.205  2.8729 65.518  2.7869 1.687569       4.002551  
1 1 1 -17 4   3  o 122.689 3.7052 154.346 9.0865  151.244 12.593  157.715 13.124  121.437 5.1852 123.942 5.2942 -2.505074      7.410459  
1 1 1 -17 4   4  f 15.232  1.3584 2.3237  0.4035  1.6826  0.5488  3.0780  0.5954  12.944  2.1200 17.521  1.6991 -4.576283      2.716843  
1 1 1 -17 4   5  o 36.698  1.6946 14.308  1.1667  10.843  1.8669  16.528  1.4946  32.805  2.8455 40.591  1.8410 -7.786079      3.389103  
1 1 1 -17 4   6  o 80.018  2.4027 64.641  3.8405  66.524  5.5984  62.966  5.2783  81.104  3.4513 78.932  3.3436 2.171707       4.805332  
1 1 1 -17 4   7  o 86.174  2.5872 75.215  4.4583  74.251  6.2346  76.224  6.3777  85.615  3.6411 86.734  3.6766 -1.118988      5.174462  
1 1 1 -17 4   8  o 62.110  2.3238 38.919  2.7198  38.755  3.3273  39.250  4.7213  62.026  2.6822 62.194  3.7956 -0.1681366     4.647681  
1 1 1 -17 4   9  o 114.261 5.0258 136.789 11.424  146.028 17.249  129.570 15.248  117.479 7.3413 111.044 6.8659 6.435646       10.05165  
1 1 1 -17 4   10 o 60.604  1.8620 37.020  2.2564  37.292  3.2313  36.761  3.1522  60.817  2.6566 60.391  2.6098 0.4260712      3.724064  
1 1 1 -17 4   11 o 95.684  2.8909 93.592  5.5318  94.199  7.8843  93.003  7.7634  95.980  4.1073 95.388  4.0694 0.5916367      5.781830  
1 1 1 -17 4   12 o 75.570  2.2955 58.079  3.4692  58.210  4.9315  57.951  4.8814  75.649  3.2595 75.491  3.2331 0.1581116      4.590940  
1 1 1 -17 4   13 o 26.897  1.1671 7.2701  0.6272  6.8319  0.8798  7.7228  0.8942  26.070  1.6874 27.724  1.6127 -1.654037      2.334134  
1 1 1 -17 4   14 o 26.713  1.5476 7.2208  0.8139  7.2804  1.0641  7.1368  1.2634  26.870  1.9801 26.556  2.3788 0.3149567      3.095134  
1 1 1 -17 4   15 o 28.566  1.1683 8.1546  0.6644  8.8803  1.0003  7.5817  0.8887  29.691  1.6845 27.442  1.6193 2.248917       2.336569  
1 1 1 -17 4   16 o 59.334  1.8434 35.873  2.1849  36.723  3.1822  35.115  3.0052  59.977  2.6528 58.691  2.5601 1.286102       3.686711  
1 1 1 -17 4   17 o 47.397  1.5450 22.789  1.4611  23.662  2.1554  22.046  1.9875  48.217  2.2351 46.577  2.1335 1.639244       3.089947  
1 1 1 -17 4   18 o 6.6565  2.7824 0.0000  0.0000  ?       ?       0.1111  0.6196  ?       ?      6.6565  2.7824 ?              ?         
1 1 1 -17 4   19 o 37.202  1.3103 13.969  0.9713  12.844  1.3080  15.353  1.4504  35.549  1.8397 38.856  1.8663 -3.307201      2.620621  
1 1 1 -17 4   20 o 71.991  2.3071 55.310  3.3215  55.261  4.7256  55.357  4.6695  71.928  3.2850 72.053  3.2403 -0.1247787     4.614176  
1 1 1 -17 4   21 o 18.936  2.6926 3.7687  0.8547  4.4825  1.8088  3.5636  0.9698  19.423  4.7004 18.449  2.6283 0.9744625      5.385270  
1 1 1 -17 4   22 o 4.4349  1.5157 -0.9611 0.4199  -0.6119 0.5641  -1.3947 0.6287  4.7424  2.2393 4.1274  2.0434 0.6149702      3.031428  
1 1 1 -17 4   24 o 22.405  1.5676 5.1078  0.6816  4.4946  0.8487  6.2219  1.1440  20.678  2.0523 24.133  2.3702 -3.455603      3.135263  
1 1 1 -17 4   25 o 9.9956  1.5814 1.5940  0.2855  1.8405  0.3049  -0.1600 0.8132  13.431  1.1350 6.5598  2.9521 6.871518       3.162762  
1 1 1 -17 4   26 o 27.109  1.0830 7.6814  0.5778  7.8647  0.7593  7.4293  0.8907  27.596  1.3758 26.621  1.6729 0.9756413      2.165955  
1 1 1 -17 4   27 o 16.222  2.0547 0.0000  0.0000  ?       ?       2.9181  0.6666  ?       ?      16.222  2.0547 ?              ?         
1 1 1 -17 4   28 o 8.0660  1.7124 0.4466  0.2415  0.2630  0.2618  1.4936  0.6251  5.2310  1.9151 10.901  2.8392 -5.669975      3.424718  
1 1 1 -17 4   29 o 11.064  1.8625 1.2843  0.3135  1.1642  0.3388  1.9968  0.8253  10.334  1.6395 11.793  3.3448 -1.458879      3.724970  
1 1 1 -17 4   30 o 4.9590  1.5474 0.0767  0.2350  0.0745  0.2569  0.0881  0.5812  4.2175  1.7787 5.7005  2.5326 -1.483046      3.094864  
1 1 1 -17 4   31 o 20.816  1.2009 4.6278  0.4999  4.6278  0.4999  ?       ?       20.816  1.2009 ?       ?      ?              ?         
1 1 1 -17 4   32 o 4.7341  1.6363 -0.7129 0.4573  -1.0585 0.5603  -0.0230 0.7916  3.7365  1.8623 5.7318  2.6912 -1.995367      3.272671  
1 1 1 -17 5   1  o 67.999  2.9009 47.002  3.9439  46.439  5.4974  47.600  5.6612  67.589  4.0668 68.409  4.1378 -0.8206329     5.801736  
1 1 1 -17 5   2  o 84.149  2.5225 71.562  4.2403  69.399  5.8282  73.994  6.1806  82.814  3.5189 85.483  3.6151 -2.669601      5.044927  
1 1 1 -17 5   3  o 27.285  1.0822 7.4221  0.5885  7.9126  0.8783  7.0224  0.7928  28.097  1.5629 26.472  1.4974 1.625210       2.164440  
1 1 1 -17 5   4  o 42.735  1.3738 18.310  1.1727  18.638  1.7086  18.019  1.6125  43.093  1.9825 42.378  1.9025 0.7150078      2.747682  
1 1 1 -17 5   5  o 34.902  1.2344 12.224  0.8601  12.085  1.2509  12.348  1.1846  34.710  1.8019 35.093  1.6878 -0.3830185     2.468874  
1 1 1 -17 5   6  o 125.579 3.8035 161.702 9.5378  156.419 13.055  167.750 13.968  123.440 5.2880 127.718 5.4684 -4.278435      7.606978  
1 1 1 -17 5   7  o 51.731  1.6187 26.828  1.6724  25.544  2.2929  28.287  2.4447  50.414  2.2741 53.048  2.3042 -2.633858      3.237434  
1 1 1 -17 5   8  f 73.494  2.2196 54.441  3.2569  56.506  4.7781  52.649  4.4512  74.780  3.1947 72.209  3.0822 2.571640       4.439155  
1 1 1 -17 5   9  o 26.311  1.8870 6.4401  0.9208  8.4390  1.7338  5.6548  1.0867  28.909  2.9987 23.712  2.2915 5.196800       3.774023  
1 1 1 -17 5   10 o 85.358  2.5744 73.984  4.3937  74.822  6.2989  73.190  6.1318  85.818  3.6699 84.898  3.6113 0.9196930      5.148750  
1 1 1 -17 5   11 o 47.567  1.5337 22.521  1.4454  24.558  2.2347  21.056  1.8951  49.382  2.2626 45.752  2.0711 3.630127       3.067408  
1 1 1 -17 5   12 o 27.375  1.7340 7.5313  0.9494  7.5313  0.9494  ?       ?       27.375  1.7340 ?       ?      ?              ?         
1 1 1 -17 5   13 o 38.059  1.3363 14.587  1.0167  14.272  1.4489  14.893  1.4270  37.649  1.9243 38.468  1.8548 -0.8190231     2.672659  
1 1 1 -17 5   14 f 33.650  1.6735 11.490  1.1234  11.957  1.5555  10.980  1.6241  34.384  2.2619 32.915  2.4670 1.468506       3.347021  
1 1 1 -17 5   15 o 35.620  1.3148 12.779  0.9328  13.086  1.3906  12.528  1.2577  35.995  1.9317 35.245  1.7843 0.7498016      2.629630  
1 1 1 -17 5   16 o 17.747  1.9418 0.0000  0.0000  ?       ?       3.1858  0.6892  ?       ?      17.747  1.9418 ?              ?         
1 1 1 -17 5   17 o 29.734  1.6936 0.0000  0.0000  ?       ?       8.9352  1.0071  ?       ?      29.734  1.6936 ?              ?         
1 1 1 -17 5   18 o 67.281  2.1159 47.003  2.8412  48.749  4.1822  45.506  3.8720  68.380  3.0580 66.181  2.9253 2.199150       4.231887  
1 1 1 -17 5   19 o 84.409  2.6993 76.430  4.5552  77.230  6.5452  75.679  6.3437  84.772  3.8604 84.046  3.7739 0.7260590      5.398665  
1 1 1 -17 5   20 o 31.644  1.7429 0.0000  0.0000  ?       ?       10.211  1.1030  ?       ?      31.644  1.7429 ?              ?         
1 1 1 -17 5   21 o 4.0664  1.6873 0.0457  0.2253  0.0457  0.2253  ?       ?       4.0664  1.6873 ?       ?      ?              ?         
1 1 1 -17 5   22 o 19.862  1.5761 3.9549  0.5555  2.1339  0.7133  6.7616  0.8855  14.025  2.6397 25.699  1.7229 -11.67398      3.152187  
1 1 1 -17 5   23 o 6.4776  2.7815 0.0000  0.0000  ?       ?       0.0473  0.6480  ?       ?      6.4776  2.7815 ?              ?         
1 1 1 -17 5   24 o 15.525  2.0735 2.8394  0.6006  3.2336  0.7685  2.2211  0.9625  17.444  2.2029 13.607  3.5135 3.836909       4.146980  
1 1 1 -17 5   25 f 28.125  1.3538 8.1437  0.7615  8.1437  0.7615  ?       ?       28.125  1.3538 ?       ?      ?              ?         
1 1 1 -17 5   26 o 13.685  1.1604 1.9209  0.3176  1.9209  0.3176  ?       ?       13.685  1.1604 ?       ?      ?              ?         
1 1 1 -17 5   27 o 9.3375  1.6493 1.1111  0.2820  1.1994  0.3169  0.7749  0.6182  10.634  1.4898 8.0410  2.9430 2.593029       3.298643  
1 1 1 -17 5   28 o 4.1550  2.0504 0.0000  0.0000  ?       ?       -1.1290 0.6203  ?       ?      4.1550  2.0504 ?              ?         
1 1 1 -17 5   29 o 8.0239  2.0028 0.3876  0.2885  0.2028  0.3068  1.7991  0.8479  5.0496  2.0167 10.998  3.4610 -5.948694      4.005646  
1 1 1 -17 5   30 f 10.518  1.5713 1.3042  0.2797  1.2789  0.3192  1.3883  0.5809  10.871  1.4680 10.166  2.7786 0.7047367      3.142585  
1 1 1 -17 5   31 o 2.6845  1.3422 -0.7599 0.3055  -0.7599 0.3055  ?       ?       2.6845  1.3422 ?       ?      ?              ?         
1 1 1 -17 5   32 o 9.6715  2.8492 1.3982  0.5879  1.3982  0.5879  ?       ?       9.6715  2.8492 ?       ?      ?              ?         
1 1 1 -17 6   1  o 70.757  3.0188 50.848  4.2628  49.141  5.8056  52.844  6.2792  69.499  4.1768 72.015  4.3596 -2.516022      6.037529  
1 1 1 -17 6   2  o 37.413  1.2636 13.962  0.9407  14.785  1.4178  13.315  1.2572  38.388  1.8467 36.437  1.7251 1.950634       2.527134  
1 1 1 -17 6   3  o 46.208  1.4724 21.040  1.3395  23.659  2.1313  19.330  1.7222  48.530  2.1958 43.886  1.9621 4.644444       2.944714  
1 1 1 -17 6   4  o 49.799  1.5635 24.905  1.5570  24.387  2.1802  25.444  2.2243  49.270  2.2125 50.327  2.2098 -1.056980      3.127021  
1 1 1 -17 6   5  o 88.318  2.6549 79.038  4.6895  78.874  6.6451  79.199  6.6189  88.224  3.7660 88.412  3.7432 -0.1885910     5.309858  
1 1 1 -17 6   6  o 45.388  1.4919 20.605  1.3515  19.132  1.8456  22.308  1.9846  43.646  2.1142 47.130  2.1054 -3.483776      2.983735  
1 1 1 -17 6   7  o 54.779  1.7000 30.181  1.8624  29.937  2.6322  30.425  2.6354  54.556  2.4124 55.002  2.3958 -0.4454117     3.399917  
1 1 1 -17 6   9  o 16.124  2.2690 3.4517  0.8941  -1.3175 1.5829  5.6862  1.0835  8.4709  3.9246 23.777  2.2785 -15.30607      4.538092  
1 1 1 -17 6   10 o 14.566  1.6600 2.1463  0.4656  1.6829  0.6271  2.7156  0.6951  12.698  2.5591 16.434  2.1148 -3.735335      3.319901  
1 1 1 -17 6   11 f 32.317  1.2654 10.495  0.8169  10.457  1.1832  10.529  1.1293  32.257  1.8340 32.376  1.7441 -0.1185837     2.530897  
1 1 1 -17 6   12 o 62.332  1.9370 39.326  2.4138  38.170  3.3564  40.563  3.4738  61.386  2.7339 63.278  2.7449 -1.891602      3.874045  
1 1 1 -17 6   13 o 58.762  1.8619 35.008  2.1873  34.473  3.1209  35.525  3.0665  58.308  2.6762 59.217  2.5892 -0.9086876     3.723724  
1 1 1 -17 6   14 o 54.984  2.4348 30.792  2.6543  29.020  3.4926  33.215  4.0839  53.197  3.2827 56.771  3.5969 -3.574165      4.869644  
1 1 1 -17 6   15 o 18.216  1.3404 3.3200  0.4860  2.9471  0.6532  3.7821  0.7273  17.080  1.9122 19.352  1.8790 -2.272360      2.680882  
1 1 1 -17 6   16 o 43.397  1.4474 19.088  1.2562  19.015  1.7773  19.161  1.7758  43.312  2.0518 43.481  2.0420 -0.1691170     2.894769  
1 1 1 -17 6   17 o 34.468  1.1902 12.049  0.8178  12.708  1.1341  11.335  1.1804  35.471  1.5986 33.465  1.7636 2.006184       2.380312  
1 1 1 -17 6   18 o 75.986  2.3733 60.778  3.6048  62.432  5.2022  59.250  4.9996  76.952  3.3802 75.020  3.3322 1.932297       4.746504  
1 1 1 -17 6   19 o 14.105  1.2185 1.6708  0.2635  1.5055  0.2855  2.6194  0.6838  12.224  1.1679 15.985  2.1389 -3.761077      2.437016  
1 1 1 -17 6   20 o 26.453  1.4118 6.6142  0.6636  6.0154  0.7635  8.4632  1.3417  24.330  1.5692 28.577  2.3475 -4.247541      2.823628  
1 1 1 -17 6   21 o 20.256  1.1933 4.1488  0.4834  4.1488  0.4834  ?       ?       20.256  1.1933 ?       ?      ?              ?         
1 1 1 -17 6   22 o 17.150  1.4329 2.9940  0.4915  2.9940  0.4915  ?       ?       17.150  1.4329 ?       ?      ?              ?         
1 1 1 -17 6   23 o 25.571  1.1029 6.7401  0.5401  6.8324  0.6762  6.5777  0.8974  25.909  1.3050 25.232  1.7783 0.6762123      2.205810  
1 1 1 -17 6   24 o 27.760  1.7080 8.3568  0.9436  9.2296  1.3328  7.4797  1.3360  29.339  2.2714 26.181  2.5515 3.157288       3.416055  
1 1 1 -17 6   25 o 9.6316  1.6591 0.7960  0.2340  0.6961  0.2505  1.4794  0.6550  8.0471  1.6134 11.216  2.8996 -3.169086      3.318207  
1 1 1 -17 6   27 o 2.8784  1.4022 -0.4241 0.2599  -0.4241 0.2599  ?       ?       2.8784  1.4022 ?       ?      ?              ?         
1 1 1 -17 6   28 o 9.5334  1.7033 0.8103  0.2714  0.5956  0.2994  1.8000  0.6426  7.1522  2.0099 11.915  2.7505 -4.762409      3.406637  
1 1 1 -17 6   29 o 6.7619  2.0156 0.5376  0.2929  0.5376  0.2929  ?       ?       6.7619  2.0156 ?       ?      ?              ?         
1 1 1 -17 6   31 o 5.1297  2.5093 0.0000  0.0000  ?       ?       -0.9125 0.8608  ?       ?      5.1297  2.5093 ?              ?         
1 1 1 -17 6   32 o 6.8341  1.5828 0.6592  0.3107  0.9464  0.3600  -0.1797 0.6152  8.6304  2.1021 5.0378  2.3669 3.592605       3.165571  
1 1 1 -17 7   1  o 70.301  2.5822 50.622  3.4659  51.980  4.3367  48.222  5.7661  71.767  3.0214 68.835  4.1883 2.931839       5.164366  
1 1 1 -17 7   2  o 41.497  1.3077 16.896  1.0716  19.780  1.6870  14.945  1.3874  44.396  1.9000 38.598  1.7973 5.798485       2.615350  
1 1 1 -17 7   3  o 83.369  2.4974 70.179  4.1563  67.913  5.6733  72.804  6.1063  81.939  3.4619 84.799  3.6005 -2.859673      4.994819  
1 1 1 -17 7   4  o 115.605 4.3535 136.500 9.2824  143.769 16.902  133.361 11.107  117.015 7.2222 114.195 4.8633 2.819550       8.707015  
1 1 1 -17 7   5  o 83.457  2.4974 70.290  4.1599  73.574  6.1262  67.480  5.6666  85.243  3.5933 81.671  3.4691 3.572083       4.994708  
1 1 1 -17 7   6  o 21.938  1.0853 4.9889  0.4566  5.5561  0.5901  4.1434  0.7205  23.553  1.2528 20.324  1.7727 3.229424       2.170683  
1 1 1 -17 7   7  o 10.616  1.4831 1.9078  0.3265  2.4041  0.3518  -1.1642 0.8754  15.495  1.1354 5.7373  2.7404 9.757587       2.966275  
1 1 1 -17 7   8  o 39.104  1.7676 15.304  1.3779  17.064  2.0339  13.812  1.8734  41.172  2.4700 37.036  2.5291 4.135509       3.535158  
1 1 1 -17 7   9  o 61.930  2.6570 38.828  3.2822  41.186  4.8625  36.854  4.4486  63.633  3.8207 60.227  3.6932 3.406479       5.313909  
1 1 1 -17 7   10 o 60.787  1.8513 37.232  2.2460  36.431  3.0641  38.163  3.3018  60.096  2.5493 61.478  2.6853 -1.382320      3.702674  
1 1 1 -17 7   11 o 51.914  1.5977 27.124  1.6543  26.540  2.2473  27.814  2.4442  51.318  2.1896 52.510  2.3274 -1.191715      3.195468  
1 1 1 -17 7   12 o 42.321  1.3650 17.909  1.1514  19.914  1.7088  16.243  1.5582  44.476  1.9211 40.165  1.9398 4.311108       2.730057  
1 1 1 -17 7   13 o 28.988  1.6561 8.0809  0.9140  7.2320  1.1093  9.8751  1.6128  26.771  2.0719 31.206  2.5841 -4.434065      3.312120  
1 1 1 -17 7   14 o 19.750  1.1889 4.2839  0.4158  4.8613  0.5067  3.0925  0.7278  22.011  1.1509 17.489  2.0807 4.522303       2.377788  
1 1 1 -17 7   15 o 20.358  1.0919 4.0555  0.3805  3.9498  0.4343  4.4042  0.7890  19.839  1.0945 20.877  1.8896 -1.037945      2.183743  
1 1 1 -17 7   16 o 29.687  1.0950 8.4880  0.6141  7.7546  0.7407  10.100  1.0981  27.761  1.3341 31.614  1.7368 -3.853167      2.190008  
1 1 1 -17 7   17 o 18.603  1.0929 3.0631  0.3352  2.7760  0.3720  4.3027  0.7731  16.617  1.1194 20.590  1.8775 -3.972202      2.185851  
1 1 1 -17 7   18 o 9.5157  3.0438 0.0000  0.0000  ?       ?       0.9349  0.6536  ?       ?      9.5157  3.0438 ?              ?         
1 1 1 -17 7   19 o 7.2212  1.5692 0.6087  0.2357  0.7221  0.2527  -0.1511 0.6540  8.3023  1.5788 6.1401  2.7124 2.162150       3.138485  
1 1 1 -17 7   20 o 23.045  1.5900 5.7313  0.6878  7.7459  0.9593  3.5999  0.9867  27.553  1.7408 18.538  2.6613 9.014877       3.180064  
1 1 1 -17 7   21 o 14.373  1.2085 2.0899  0.3474  2.0899  0.3474  ?       ?       14.373  1.2085 ?       ?      ?              ?         
1 1 1 -17 7   22 o 49.746  2.0089 26.166  1.8647  28.092  3.3264  25.284  2.2519  50.434  3.2978 49.057  2.2951 1.376614       4.017820  
1 1 1 -17 7   23 o 10.644  2.5028 1.3006  0.6163  1.3772  0.7735  1.1674  1.0198  10.920  3.2798 10.369  3.7814 0.5516357      5.005606  
1 1 1 -17 7   24 o 26.169  1.4444 7.2941  0.6329  7.3064  0.7228  7.2538  1.3102  26.657  1.3557 25.682  2.5509 0.9755192      2.888781  
1 1 1 -17 7   25 o 10.969  1.6209 1.6493  0.2736  1.8275  0.3010  0.8047  0.6554  13.378  1.1252 8.5595  3.0403 4.818448       3.241814  
1 1 1 -17 7   26 o 12.993  2.7455 0.0000  0.0000  ?       ?       2.0570  0.6914  ?       ?      12.993  2.7455 ?              ?         
1 1 1 -17 7   27 o 13.938  1.5432 2.4103  0.3423  2.6293  0.3990  1.8004  0.6658  15.877  1.2566 12.000  2.8191 3.876905       3.086486  
1 1 1 -17 7   28 o 11.405  1.9104 2.0218  0.4061  2.2542  0.4465  0.9092  0.9770  14.448  1.5451 8.3617  3.4945 6.086232       3.820847  
1 1 1 -17 7   29 o 12.978  1.4857 1.6767  0.3052  1.4768  0.3377  2.5674  0.7129  11.708  1.4424 14.248  2.5978 -2.540752      2.971379  
1 1 1 -17 7   30 o 11.018  1.6386 1.5181  0.3161  1.5205  0.3685  1.5116  0.6152  11.711  1.5734 10.324  2.8747 1.387085       3.277133  
1 1 1 -17 7   31 o 7.7104  2.1794 0.9605  0.5406  1.2142  0.6764  0.5118  0.8996  8.6292  3.0863 6.7915  3.0779 1.837718       4.358726  
1 1 1 -17 8   1  o 65.911  1.9802 43.599  2.6025  46.265  3.8682  41.394  3.5177  67.733  2.8555 64.088  2.7444 3.644402       3.960496  
1 1 1 -17 8   2  o 65.248  1.9584 42.882  2.5549  43.848  3.6652  41.969  3.5634  65.961  2.7783 64.535  2.7608 1.425987       3.916748  
1 1 1 -17 8   3  o 97.349  2.9158 96.371  5.6769  97.002  8.0629  95.750  7.9942  97.664  4.1279 97.035  4.1193 0.6290512      5.831605  
1 1 1 -17 8   4  o 30.029  2.1748 9.0602  1.3062  9.0602  1.3062  ?       ?       30.029  2.1748 ?       ?      ?              ?         
1 1 1 -17 8   5  o 80.443  2.4107 65.444  3.8776  66.692  5.5609  64.263  5.4097  81.184  3.4248 79.701  3.3937 1.483612       4.821499  
1 1 1 -17 8   6  o 35.929  1.2075 12.937  0.8606  12.866  1.1449  13.031  1.3050  35.821  1.5980 36.037  1.8106 -0.2154579     2.414992  
1 1 1 -17 8   7  o 61.419  2.2593 38.772  2.6773  40.807  3.4209  35.555  4.3010  63.632  2.6880 59.206  3.6322 4.425667       4.518683  
1 1 1 -17 8   8  o 32.579  1.5746 10.727  1.0202  11.868  1.4296  9.5443  1.4562  34.364  2.0801 30.794  2.3645 3.569403       3.149223  
1 1 1 -17 8   9  o 27.594  1.1502 7.7822  0.6178  8.3735  0.8060  6.9401  0.9619  28.901  1.3945 26.287  1.8297 2.613413       2.300501  
1 1 1 -17 8   10 o 60.751  1.8521 37.295  2.2499  37.431  3.1531  37.155  3.2113  60.870  2.5900 60.632  2.6482 0.2388077      3.704253  
1 1 1 -17 8   11 o 74.975  2.2694 57.226  3.4027  57.338  4.7907  57.112  4.8339  75.056  3.1914 74.894  3.2272 0.1626740      4.538705  
1 1 1 -17 8   12 o 30.990  1.2049 9.7110  0.7372  11.658  1.0538  7.8449  1.0317  34.064  1.5467 27.916  1.8479 6.148169       2.409790  
1 1 1 -17 8   13 o 38.104  1.8425 14.408  1.3714  13.264  1.7338  16.321  2.2412  36.176  2.3963 40.032  2.7993 -3.856655      3.684908  
1 1 1 -17 8   14 o 55.721  1.7208 31.316  1.9089  34.105  2.8733  29.113  2.5539  57.907  2.4810 53.536  2.3852 4.371174       3.441588  
1 1 1 -17 8   15 o 19.411  1.1704 3.9147  0.3948  4.0410  0.4608  3.5665  0.7653  20.060  1.1486 18.762  2.0395 1.298491       2.340703  
1 1 1 -17 8   16 o 7.9584  1.3590 0.9121  0.2486  1.1832  0.2665  -0.9059 0.6901  10.846  1.2284 5.0705  2.4246 5.775726       2.718044  
1 1 1 -17 8   17 o 28.998  1.1302 8.5353  0.6410  8.6386  0.8276  8.3804  1.0134  29.255  1.4144 28.741  1.7631 0.5141964      2.260305  
1 1 1 -17 8   18 f 22.799  1.2677 5.5586  0.5367  7.7437  0.7512  3.2811  0.7670  27.696  1.3562 17.902  2.1421 9.793673       2.535371  
1 1 1 -17 8   19 o 10.848  1.8855 1.2556  0.2842  1.2675  0.3005  1.1553  0.8737  11.192  1.3426 10.504  3.5240 0.6878643      3.771073  
1 1 1 -17 8   20 o 16.056  1.6473 3.3480  0.4081  4.1724  0.4925  1.5417  0.7290  20.316  1.2121 11.795  3.0636 8.521336       3.294620  
1 1 1 -17 8   21 o 54.358  1.7419 30.718  1.8830  33.740  2.8554  28.392  2.5048  56.643  2.5205 52.074  2.4050 4.568298       3.483850  
1 1 1 -17 8   22 o 14.751  2.6610 0.0000  0.0000  ?       ?       2.3858  0.7563  ?       ?      14.751  2.6610 ?              ?         
1 1 1 -17 8   23 o 22.855  1.7609 5.2875  0.7778  4.2518  0.9617  7.2457  1.3223  19.874  2.4195 25.835  2.5591 -5.961527      3.521786  
1 1 1 -17 8   24 o 16.460  2.3256 0.0000  0.0000  ?       ?       2.9459  0.7656  ?       ?      16.460  2.3256 ?              ?         
1 1 1 -17 8   25 o 15.027  1.2619 2.3276  0.3792  2.3276  0.3792  ?       ?       15.027  1.2619 ?       ?      ?              ?         
1 1 1 -17 8   26 o 6.1318  1.5174 0.3909  0.2790  0.6582  0.3120  -0.6774 0.6237  7.5606  2.0230 4.7029  2.2623 2.857760       3.034852  
1 1 1 -17 8   28 o 8.0918  3.4640 0.0000  0.0000  ?       ?       0.7780  0.9996  ?       ?      8.0918  3.4640 ?              ?         
1 1 1 -17 8   29 o 10.807  1.6385 1.2875  0.3541  1.2875  0.3541  ?       ?       10.807  1.6385 ?       ?      ?              ?         
1 1 1 -17 8   30 o 7.3058  3.1710 0.0000  0.0000  ?       ?       0.7084  0.8592  ?       ?      7.3058  3.1710 ?              ?         
1 1 1 -17 8   31 o 10.500  1.7711 1.3678  0.3204  1.2427  0.3636  1.8016  0.6774  10.185  1.8538 10.815  3.0183 -0.6304302     3.542146  
1 1 1 -17 9   1  o 27.986  1.3091 7.8467  0.7327  7.8467  0.7327  ?       ?       27.986  1.3091 ?       ?      ?              ?         
1 1 1 -17 9   2  o 82.920  2.4878 69.173  4.1047  74.347  6.1962  65.126  5.4795  85.634  3.6179 80.207  3.4158 5.426651       4.975632  
1 1 1 -17 9   3  f 81.867  2.4544 67.609  4.0076  71.266  5.9415  64.556  5.4283  83.869  3.5421 79.865  3.3984 4.004105       4.908769  
1 1 1 -17 9   4  o 93.383  3.9736 0.0000  0.0000  ?       ?       88.653  7.4213  ?       ?      93.383  3.9736 ?              ?         
1 1 1 -17 9   5  o 33.706  1.1649 11.441  0.7815  12.011  1.0716  10.793  1.1423  34.613  1.5480 32.800  1.7413 1.812492       2.329841  
1 1 1 -17 9   6  o 16.439  1.1370 2.7062  0.3738  2.7062  0.3738  ?       ?       16.439  1.1370 ?       ?      ?              ?         
1 1 1 -17 9   7  o 52.681  3.1509 28.076  3.3199  28.076  3.3199  ?       ?       52.681  3.1509 ?       ?      ?              ?         
1 1 1 -17 9   8  o 30.282  1.3255 9.2113  0.8028  9.1974  1.1351  9.2253  1.1354  30.259  1.8757 30.305  1.8733 -0.4606438E-01 2.650980  
1 1 1 -17 9   9  o 39.019  1.2923 15.223  0.9960  14.828  1.3019  15.780  1.5465  38.425  1.6941 39.612  1.9520 -1.186398      2.584636  
1 1 1 -17 9   10 o 63.160  1.9225 40.197  2.4171  38.461  3.2380  42.381  3.6324  61.654  2.6259 64.665  2.8086 -3.011349      3.844983  
1 1 1 -17 9   11 o 59.933  1.8443 36.078  2.1995  39.410  3.3208  33.474  2.9358  62.361  2.6626 57.504  2.5527 4.856941       3.688539  
1 1 1 -17 9   12 o 39.571  1.9278 15.872  1.5227  17.330  2.2138  14.562  2.0976  41.302  2.6801 37.840  2.7717 3.461548       3.855523  
1 1 1 -17 9   13 o 24.278  1.1390 6.1019  0.5227  6.5076  0.6543  5.3865  0.8689  25.454  1.2853 23.101  1.8806 2.353273       2.277905  
1 1 1 -17 9   14 o 32.976  1.1693 10.710  0.7460  10.027  0.9300  11.942  1.2492  31.564  1.4731 34.388  1.8164 -2.823751      2.338641  
1 1 1 -17 9   15 o 68.342  2.1090 47.980  2.8747  50.889  4.2630  45.554  3.8930  70.195  3.0365 66.489  2.9276 3.706512       4.217968  
1 1 1 -17 9   16 o 23.740  1.1366 5.7806  0.5018  5.9326  0.6115  5.4671  0.8782  24.275  1.2595 23.205  1.8923 1.069845       2.273125  
1 1 1 -17 9   17 o 17.931  1.2812 3.4212  0.3843  3.5655  0.4423  2.9769  0.7761  18.820  1.1751 17.042  2.2770 1.777897       2.562368  
1 1 1 -17 9   18 o 21.585  1.2070 4.7006  0.5211  4.7006  0.5211  ?       ?       21.585  1.2070 ?       ?      ?              ?         
1 1 1 -17 9   19 o 15.419  1.7607 3.3819  0.5766  5.7475  0.7393  -0.2917 0.9213  23.783  1.5543 7.0554  3.1597 16.72766       3.521351  
1 1 1 -17 9   20 o 25.983  1.1648 6.9173  0.5817  6.9696  0.7302  6.8264  0.9622  26.197  1.3937 25.770  1.8668 0.4269543      2.329684  
1 1 1 -17 9   21 o 22.869  1.9159 0.0000  0.0000  ?       ?       5.4109  0.8763  ?       ?      22.869  1.9159 ?              ?         
1 1 1 -17 9   22 f 12.736  2.5491 1.8767  0.6663  1.6789  0.8520  2.1880  1.0690  11.990  3.3976 13.481  3.8012 -1.491459      5.098263  
1 1 1 -17 9   23 o 4.2639  1.4336 -0.2248 0.2486  -0.1000 0.2654  -1.1170 0.7097  3.7826  1.6949 4.7453  2.3126 -0.9626491     2.867206  
1 1 1 -17 9   24 o 33.443  1.5823 12.465  0.9850  13.333  1.2236  10.867  1.6604  35.669  1.7152 31.216  2.6594 4.452942       3.164591  
1 1 1 -17 9   25 o 14.267  1.3471 1.9413  0.3076  1.7728  0.3390  2.7248  0.7310  13.048  1.2992 15.485  2.3603 -2.437523      2.694242  
1 1 1 -17 9   26 o 12.040  1.3775 1.5291  0.3317  1.5291  0.3317  ?       ?       12.040  1.3775 ?       ?      ?              ?         
1 1 1 -17 9   27 o 21.805  1.7019 5.8538  0.6840  6.4946  0.8625  4.7673  1.1230  24.268  1.7769 19.342  2.9031 4.926224       3.403785  
1 1 1 -17 9   28 o 15.318  1.3271 2.4956  0.4065  2.4956  0.4065  ?       ?       15.318  1.3271 ?       ?      ?              ?         
1 1 1 -17 9   29 o 13.279  2.7162 0.0000  0.0000  ?       ?       2.3139  0.6965  ?       ?      13.279  2.7162 ?              ?         
1 1 1 -17 9   30 o 9.2124  2.4798 1.4638  0.6392  1.5402  0.8051  1.3336  1.0512  9.7124  3.3775 8.7123  3.6319 1.000095       4.959611  
1 1 1 -17 9   31 o 3.6710  1.2987 -0.6585 0.3009  -0.5748 0.3371  -0.9866 0.6675  3.1088  1.5312 4.2332  2.0981 -1.124405      2.597377  
1 1 1 -17 10  1  o 57.105  1.7384 32.752  1.9826  34.507  2.9003  31.213  2.7164  58.534  2.4774 55.676  2.4395 2.857704       3.476891  
1 1 1 -17 10  2  o 60.215  1.8391 36.535  2.2145  37.418  3.1425  35.665  3.1211  60.941  2.5783 59.489  2.6233 1.452206       3.678203  
1 1 1 -17 10  3  o 130.106 3.9598 175.146 10.299  178.617 14.835  171.916 14.310  131.310 5.6488 128.901 5.5508 2.409653       7.919651  
1 1 1 -17 10  4  o 48.447  1.7810 23.826  1.7104  20.589  2.4510  26.899  2.3881  45.187  2.7121 51.708  2.3092 -6.521194      3.561988  
1 1 1 -17 10  5  o 54.787  1.6809 30.168  1.8378  29.547  2.5074  30.889  2.7017  54.188  2.3136 55.386  2.4390 -1.198421      3.361738  
1 1 1 -17 10  6  o 23.953  1.9850 0.0000  0.0000  ?       ?       5.7654  0.9509  ?       ?      23.953  1.9850 ?              ?         
1 1 1 -17 10  7  o 70.153  4.2264 50.400  5.9299  50.400  5.9299  ?       ?       70.153  4.2264 ?       ?      ?              ?         
1 1 1 -17 10  8  o 52.204  1.6250 27.414  1.6902  26.822  2.2819  28.133  2.5157  51.597  2.2112 52.812  2.3817 -1.214600      3.249953  
1 1 1 -17 10  9  o 52.554  1.6335 27.828  1.7121  27.301  2.3261  28.451  2.5292  52.027  2.2355 53.081  2.3824 -1.053936      3.266966  
1 1 1 -17 10  10 o 38.076  1.2926 14.630  0.9811  15.268  1.3532  13.923  1.4244  38.965  1.7364 37.186  1.9153 1.778362       2.585219  
1 1 1 -17 10  11 o 76.091  3.3675 60.689  5.1225  62.163  7.3756  59.315  7.1199  76.961  4.7918 75.221  4.7326 1.740074       6.734933  
1 1 1 -17 10  12 o 75.999  2.3276 59.269  3.5347  61.455  5.1341  57.299  4.8737  77.312  3.3204 74.687  3.2627 2.624794       4.655139  
1 1 1 -17 10  13 o 28.243  1.1810 8.1317  0.6481  8.4570  0.8335  7.6344  1.0306  28.994  1.4374 27.491  1.8744 1.503382       2.362041  
1 1 1 -17 10  14 o 60.744  1.8813 37.775  2.2853  38.527  3.2431  37.033  3.2208  61.354  2.6429 60.135  2.6780 1.219818       3.762499  
1 1 1 -17 10  15 o 13.028  2.9860 0.0000  0.0000  ?       ?       1.8235  0.7618  ?       ?      13.028  2.9860 ?              ?         
1 1 1 -17 10  16 o 27.728  1.1744 7.8729  0.6290  8.1350  0.8004  7.4499  1.0171  28.388  1.4098 27.068  1.8787 1.319897       2.348866  
1 1 1 -17 10  17 o 16.942  1.2634 2.8953  0.4281  2.8953  0.4281  ?       ?       16.942  1.2634 ?       ?      ?              ?         
1 1 1 -17 10  18 o 14.296  1.8449 1.6866  0.3417  1.5442  0.3608  2.9278  1.0650  12.340  1.4619 16.251  3.3878 -3.910778      3.689780  
1 1 1 -17 10  19 o 27.045  1.1191 6.4316  0.5285  5.5146  0.5982  9.6959  1.1286  23.339  1.2815 30.751  1.8350 -7.411469      2.238221  
1 1 1 -17 10  20 o 33.596  1.6340 11.534  1.0979  11.534  1.0979  ?       ?       33.596  1.6340 ?       ?      ?              ?         
1 1 1 -17 10  21 o 19.325  1.7062 3.8243  0.6474  5.0109  1.0157  3.0123  0.8402  21.806  2.3291 16.844  2.4940 4.961843       3.412439  
1 1 1 -17 10  22 o 8.4457  2.2308 0.6810  0.5191  0.4018  0.7627  0.9222  0.7087  7.7052  3.1383 9.1862  3.1712 -1.480944      4.461583  
1 1 1 -17 10  23 o 9.5201  3.0666 0.0000  0.0000  ?       ?       1.0566  0.6626  ?       ?      9.5201  3.0666 ?              ?         
1 1 1 -17 10  24 o 12.149  1.6795 2.1562  0.3314  2.5386  0.3757  0.8156  0.7035  15.724  1.1946 8.5736  3.1393 7.150033       3.358907  
1 1 1 -17 10  26 o 22.713  1.3325 5.4090  0.6053  5.4090  0.6053  ?       ?       22.713  1.3325 ?       ?      ?              ?         
1 1 1 -17 10  27 o 5.9506  1.7204 0.3128  0.2936  0.3828  0.3244  -0.0042 0.6902  5.9482  2.1364 5.9529  2.6971 -0.4709721E-02 3.440716  
1 1 1 -17 10  28 o 17.256  2.2205 0.0000  0.0000  ?       ?       3.5343  0.7663  ?       ?      17.256  2.2205 ?              ?         
1 1 1 -17 10  29 o 9.1944  2.1356 1.1232  0.3587  1.0453  0.3822  1.6983  1.0383  9.1414  2.1285 9.2475  3.7032 -0.1060972     4.271297  
1 1 1 -17 11  1  o 78.381  2.3610 62.330  3.7004  62.043  5.1747  62.630  5.2937  78.207  3.3083 78.556  3.3694 -0.3487625     4.722045  
1 1 1 -17 11  2  o 32.383  1.1916 10.543  0.7661  12.217  1.0984  8.9574  1.0691  34.898  1.5738 29.868  1.7898 5.029734       2.383282  
1 1 1 -17 11  3  o 94.989  2.8617 92.097  5.4363  93.035  7.7401  91.184  7.6371  95.463  4.0540 94.515  4.0402 0.9478302      5.723457  
1 1 1 -17 11  4  o 93.923  3.4880 91.573  6.2481  88.988  10.456  93.008  7.7924  92.433  5.6559 95.413  4.0835 -2.980133      6.975996  
1 1 1 -17 11  5  o 52.749  1.6374 27.875  1.7219  29.947  2.5639  26.173  2.3239  54.519  2.3514 50.979  2.2793 3.539513       3.274808  
1 1 1 -17 11  6  o 19.908  1.4612 3.7621  0.4765  3.6063  0.5323  4.3905  1.0690  18.963  1.4036 20.852  2.5632 -1.889692      2.922366  
1 1 1 -17 11  7  o 30.112  1.6251 9.5165  0.8388  9.9031  0.9748  8.4148  1.6458  31.408  1.5519 28.817  2.8557 2.590330       3.250120  
1 1 1 -17 11  8  o 62.340  1.9026 39.329  2.3713  40.529  3.4097  38.206  3.3000  63.259  2.6950 61.421  2.6863 1.837139       3.805204  
1 1 1 -17 11  9  f 29.079  1.1494 8.2870  0.6328  7.8734  0.7698  9.1487  1.1112  28.009  1.3742 30.149  1.8429 -2.140182      2.298824  
1 1 1 -17 11  10 o 67.861  2.6063 46.099  3.2352  50.715  6.0420  44.245  3.8305  69.807  4.3276 65.914  2.9057 3.892838       5.212634  
1 1 1 -17 11  11 o 81.457  3.6558 70.860  5.9558  71.142  8.4148  70.578  8.4309  81.636  5.1538 81.279  5.1864 0.3572540      7.311692  
1 1 1 -17 11  12 o 17.004  1.2218 2.5514  0.3337  2.3370  0.3674  3.5619  0.7975  15.256  1.2041 18.752  2.1264 -3.496549      2.443624  
1 1 1 -17 11  13 o 40.464  1.3501 16.191  1.0800  19.427  1.6854  13.936  1.4068  43.813  1.9234 37.115  1.8952 6.697884       2.700186  
1 1 1 -17 11  14 o 25.914  1.2024 7.0499  0.5974  8.0784  0.7822  5.6093  0.9257  28.319  1.3810 23.509  1.9688 4.809460       2.404829  
1 1 1 -17 11  15 o 30.822  1.2222 9.7406  0.7444  10.727  1.0148  8.5918  1.0952  32.569  1.5579 29.074  1.8835 3.495512       2.444327  
1 1 1 -17 11  16 f 13.709  2.8438 0.0000  0.0000  ?       ?       2.0213  0.7536  ?       ?      13.709  2.8438 ?              ?         
1 1 1 -17 11  17 f 24.110  1.6085 6.3134  0.7151  6.9739  0.8883  5.0973  1.2053  26.167  1.6973 22.053  2.7328 4.113283       3.217002  
1 1 1 -17 11  18 o 24.614  1.1573 6.2371  0.5432  6.4054  0.6791  5.9381  0.9054  25.152  1.3499 24.077  1.8802 1.074545       2.314581  
1 1 1 -17 11  19 o 49.661  1.6125 25.106  1.5804  29.354  2.4950  22.260  2.0423  53.027  2.3526 46.295  2.2058 6.732147       3.224900  
1 1 1 -17 11  20 f 4.9949  1.5561 0.0179  0.2564  0.1637  0.2722  -1.1272 0.7629  4.9250  1.9186 5.0647  2.4504 -0.1397376     3.112145  
1 1 1 -17 11  21 o 12.636  2.7087 1.9443  0.7652  2.3631  1.0383  1.4466  1.1319  14.048  3.6595 11.224  3.9946 2.824050       5.417479  
1 1 1 -17 11  22 o 17.076  1.5456 3.5718  0.4383  4.6296  0.5614  1.9205  0.7014  21.237  1.3217 12.915  2.7945 8.321798       3.091295  
1 1 1 -17 11  23 o 25.515  1.2422 7.0855  0.6077  8.2303  0.8035  5.5557  0.9288  28.223  1.4234 22.808  2.0362 5.415731       2.484418  
1 1 1 -17 11  24 o 11.963  1.4968 1.5106  0.3581  1.5106  0.3581  ?       ?       11.963  1.4968 ?       ?      ?              ?         
1 1 1 -17 11  25 o 8.1056  1.3332 0.9519  0.3115  1.4563  0.3461  -1.1937 0.7139  11.706  1.4785 4.5055  2.2189 7.200323       2.666404  
1 1 1 -17 11  26 o 5.5154  1.8592 -0.2017 0.3156  -0.2568 0.3325  0.2984  1.0020  3.7505  1.7579 7.2803  3.2766 -3.529812      3.718331  
1 1 1 -17 11  27 o 4.0861  1.8003 -0.0128 0.2856  -0.0128 0.2856  ?       ?       4.0861  1.8003 ?       ?      ?              ?         
1 1 1 -17 11  28 o 23.518  1.2503 6.3964  0.5630  7.3189  0.7431  5.1531  0.8627  26.023  1.4279 21.014  2.0527 5.008949       2.500509  
1 1 1 -17 11  29 o 17.070  2.7200 3.8201  0.9286  3.8201  0.9286  ?       ?       17.070  2.7200 ?       ?      ?              ?         
1 1 1 -17 11  30 o 9.6332  1.5388 1.5474  0.3451  1.9894  0.3982  0.2146  0.6915  13.338  1.4929 5.9285  2.6913 7.409330       3.077661  
1 1 1 -17 12  1  f 60.849  1.8564 37.193  2.2505  40.104  3.3693  34.849  3.0239  62.972  2.6752 58.726  2.5746 4.246258       3.712896  
1 1 1 -17 12  2  o 68.565  2.0791 47.571  2.8486  49.305  4.1343  46.004  3.9305  69.745  2.9639 67.384  2.9165 2.360527       4.158185  
1 1 1 -17 12  3  o 50.613  1.5902 25.820  1.6089  26.893  2.2850  24.765  2.2659  51.663  2.2114 49.564  2.2858 2.099171       3.180484  
1 1 1 -17 12  4  o 59.090  1.8146 35.179  2.1373  34.088  2.8880  36.500  3.1778  58.099  2.4854 60.081  2.6446 -1.981976      3.629213  
1 1 1 -17 12  5  o 47.283  2.0755 22.572  1.9492  21.815  2.5906  23.558  2.9593  46.407  2.7912 48.159  3.0724 -1.752628      4.150938  
1 1 1 -17 12  6  o 85.919  2.6108 75.123  4.4669  80.395  6.7065  70.920  5.9885  88.560  3.7864 83.278  3.5955 5.282318       5.221538  
1 1 1 -17 12  7  o 34.699  1.5980 12.097  1.1090  12.097  1.1090  ?       ?       34.699  1.5980 ?       ?      ?              ?         
1 1 1 -17 12  8  o 67.007  2.0476 45.602  2.7425  47.152  3.9631  44.178  3.7990  68.093  2.9101 65.922  2.8814 2.170998       4.095268  
1 1 1 -17 12  9  o 40.745  1.6952 16.746  1.3284  17.080  2.2138  16.559  1.6606  40.990  2.7004 40.500  2.0501 0.4900246      3.390463  
1 1 1 -17 12  10 o 26.740  1.9717 7.5554  1.0146  9.1974  1.3764  5.6015  1.5014  30.124  2.2845 23.356  3.2142 6.767427       3.943372  
1 1 1 -17 12  11 o 29.567  1.1686 8.6813  0.6682  8.3258  0.8359  9.3102  1.1119  28.767  1.4529 30.367  1.8307 -1.599424      2.337210  
1 1 1 -17 12  12 o 10.256  1.7626 1.2768  0.3030  1.4050  0.3312  0.6174  0.7511  11.816  1.4013 8.6968  3.2346 3.118821       3.525105  
1 1 1 -17 12  13 o 4.2920  1.8097 0.0199  0.2658  0.0199  0.2658  ?       ?       4.2920  1.8097 ?       ?      ?              ?         
1 1 1 -17 12  14 o 48.266  1.5748 23.397  1.5061  27.239  2.3278  20.630  1.9753  51.600  2.2556 44.932  2.1981 6.668510       3.149557  
1 1 1 -17 12  15 o 10.167  1.5184 1.5800  0.3287  2.0656  0.3652  -0.4877 0.7537  14.315  1.2756 6.0177  2.7559 8.297691       3.036793  
1 1 1 -17 12  16 o 52.840  2.4255 29.955  2.5626  30.916  3.6580  29.028  3.5910  53.697  3.4061 51.982  3.4541 1.714947       4.851008  
1 1 1 -17 12  17 o 3.2103  1.5292 -0.3354 0.2684  -0.3354 0.2684  ?       ?       3.2103  1.5292 ?       ?      ?              ?         
1 1 1 -17 12  18 o 57.390  1.8497 34.172  2.1002  38.694  3.2768  31.019  2.7360  60.450  2.7103 54.331  2.5179 6.118431       3.699428  
1 1 1 -17 12  19 o 17.770  2.4422 0.0000  0.0000  ?       ?       3.3284  0.8680  ?       ?      17.770  2.4422 ?              ?         
1 1 1 -17 12  20 o 16.702  2.3777 2.9901  0.7334  2.5156  0.8923  3.9783  1.2876  14.903  3.0967 18.500  3.6088 -3.596655      4.755364  
1 1 1 -17 12  21 o 26.511  1.7864 7.3385  0.9472  7.3385  0.9472  ?       ?       26.511  1.7864 ?       ?      ?              ?         
1 1 1 -17 12  22 o 21.129  1.3047 4.5874  0.5513  4.5874  0.5513  ?       ?       21.129  1.3047 ?       ?      ?              ?         
1 1 1 -17 12  23 o 12.843  2.0068 2.4077  0.3738  2.5747  0.3991  1.2150  1.0666  15.790  1.2639 9.8971  3.8095 5.892614       4.013653  
1 1 1 -17 12  24 o 18.618  1.3607 4.1523  0.4461  4.8435  0.5534  2.8690  0.7540  21.516  1.2860 15.720  2.3983 5.795787       2.721327  
1 1 1 -17 12  25 o 6.9743  1.8465 0.5387  0.2991  0.6056  0.3176  0.0133  0.8899  7.2325  2.0823 6.7161  3.0500 0.5164719      3.692998  
1 1 1 -17 12  26 o 10.930  1.7154 1.2078  0.2929  1.0675  0.3202  1.9263  0.7246  9.9064  1.6161 11.954  3.0264 -2.048019      3.430844  
1 1 1 -17 12  27 o 9.8025  1.6398 1.5229  0.3316  1.7937  0.3671  0.3235  0.7727  12.906  1.4222 6.6993  2.9553 6.206360       3.279688  
1 1 1 -17 12  28 o 4.9688  1.7431 -1.1957 0.6564  -0.7827 0.8124  -1.9726 1.1142  4.9920  2.4410 4.9457  2.4891 0.4635859E-01  3.486283  
1 1 1 -17 12  29 o 15.155  1.5717 2.8985  0.3882  2.9314  0.4510  2.8046  0.7626  16.311  1.3826 13.998  2.8231 2.313271       3.143467  
1 1 1 -17 13  1  o 66.131  2.0141 44.375  2.6637  44.747  3.7571  43.999  3.7771  66.416  2.8285 65.846  2.8681 0.5701523      4.028168  
1 1 1 -17 13  2  o 64.305  1.9624 41.885  2.5212  41.173  3.4747  42.676  3.6638  63.744  2.7255 64.866  2.8241 -1.122013      3.924772  
1 1 1 -17 13  3  o 31.834  1.4390 10.124  0.8178  10.022  0.9583  10.399  1.5692  31.592  1.5166 32.076  2.4460 -0.4840946     2.878045  
1 1 1 -17 13  4  o 19.864  1.5378 3.6888  0.4765  3.5289  0.5236  4.4599  1.1497  18.752  1.3961 20.975  2.7405 -2.223196      3.075676  
1 1 1 -17 13  5  o 42.401  1.3881 17.715  1.1500  16.391  1.4554  19.915  1.8764  40.362  1.8029 44.440  2.1112 -4.077419      2.776282  
1 1 1 -17 13  6  o 82.643  2.5173 69.881  4.1548  72.794  6.0775  67.324  5.6928  84.230  3.6077 81.057  3.5116 3.172447       5.034548  
1 1 1 -17 13  7  o 47.158  2.0466 22.442  1.9302  22.442  1.9302  ?       ?       47.158  2.0466 ?       ?      ?              ?         
1 1 1 -17 13  8  o 29.086  2.3688 8.5761  1.3780  8.5761  1.3780  ?       ?       29.086  2.3688 ?       ?      ?              ?         
1 1 1 -17 13  9  f 41.750  2.0684 17.878  1.7227  18.903  2.4042  16.797  2.4696  43.024  2.7940 40.477  3.0506 2.547657       4.136770  
1 1 1 -17 13  10 o 51.718  1.6322 27.157  1.6875  28.300  2.4108  26.058  2.3630  52.794  2.2832 50.643  2.3330 2.150837       3.264323  
1 1 1 -17 13  11 o 46.493  1.5154 21.924  1.4076  23.359  2.0227  20.576  1.9601  47.978  2.1079 45.007  2.1776 2.970608       3.030706  
1 1 1 -17 13  12 o 28.082  1.2362 8.1684  0.6617  8.6830  0.8352  7.3011  1.0843  29.353  1.4226 26.811  2.0220 2.542063       2.472347  
1 1 1 -17 13  13 o 51.814  1.6658 27.416  1.7229  29.628  2.5262  25.493  2.3559  53.764  2.3493 49.864  2.3623 3.899681       3.331605  
1 1 1 -17 13  14 o 23.178  2.0214 0.0000  0.0000  ?       ?       5.4785  0.9370  ?       ?      23.178  2.0214 ?              ?         
1 1 1 -17 13  15 o 28.822  1.5744 8.2631  0.8326  7.8420  0.9859  9.3103  1.5547  27.738  1.7771 29.905  2.5994 -2.166243      3.148805  
1 1 1 -17 13  16 o 10.586  1.5262 1.1379  0.3231  1.1379  0.3231  ?       ?       10.586  1.5262 ?       ?      ?              ?         
1 1 1 -17 13  17 o 27.623  1.1930 7.4443  0.6187  6.8273  0.7425  8.8464  1.1193  25.921  1.4322 29.326  1.9084 -3.405001      2.386000  
1 1 1 -17 13  18 o 15.501  1.3259 1.9847  0.3181  1.7471  0.3449  3.3398  0.8236  13.122  1.3142 17.880  2.3032 -4.757036      2.651785  
1 1 1 -17 13  19 o 18.087  2.2290 3.4740  0.7700  2.9940  0.9601  4.3397  1.2892  16.361  3.0476 19.813  3.2535 -3.452024      4.457914  
1 1 1 -17 13  20 o 33.636  1.3515 10.735  0.8650  16.820  1.5054  7.7361  1.0568  40.112  1.8765 27.160  1.9456 12.95250       2.703081  
1 1 1 -17 13  21 o 22.957  1.1997 5.1980  0.5016  4.7852  0.5879  6.3025  0.9618  21.557  1.3637 24.357  1.9743 -2.799984      2.399450  
1 1 1 -17 13  22 o 24.396  1.4589 6.1745  0.7118  6.1745  0.7118  ?       ?       24.396  1.4589 ?       ?      ?              ?         
1 1 1 -17 13  24 o 16.333  2.0691 4.1060  0.6098  5.5039  0.7531  1.4441  1.0391  22.632  1.6637 10.034  3.7890 12.59814       4.138197  
1 1 1 -17 13  25 o 9.2807  1.2043 1.3805  0.3494  2.2572  0.3887  -2.3096 0.7975  14.598  1.3315 3.9638  2.0070 10.63378       2.408518  
1 1 1 -17 13  26 o 15.247  1.2961 2.1566  0.3281  1.8361  0.3636  3.5640  0.7619  13.093  1.3884 17.402  2.1890 -4.309679      2.592171  
1 1 1 -17 13  27 o 11.940  2.5701 2.4725  0.7091  2.8794  0.9302  1.9080  1.0956  13.810  3.3888 10.071  3.8648 3.739206       5.140116  
1 1 1 -17 13  28 o 8.7233  1.9647 0.6682  0.2968  0.4487  0.3200  2.0186  0.7938  6.1207  2.1293 11.326  3.3026 -5.205172      3.929479  
1 1 1 -17 13  29 o 7.8916  1.8549 0.1593  0.3123  -0.2304 0.3386  2.3868  0.8095  3.7159  1.7487 12.067  3.2719 -8.351432      3.709885  
1 1 1 -17 14  1  o 41.324  1.3687 17.240  1.1292  18.001  1.5756  16.438  1.6190  42.274  1.8636 40.374  2.0050 1.900406       2.737328  
1 1 1 -17 14  2  o 36.247  1.7087 12.739  1.1714  11.690  1.4159  15.014  2.0855  34.039  2.0799 38.456  2.7116 -4.417255      3.417394  
1 1 1 -17 14  3  o 35.186  1.4696 12.485  1.0310  12.594  1.5216  12.392  1.4018  35.316  2.1543 35.055  1.9994 0.2607346      2.939148  
1 1 1 -17 14  4  o 22.397  1.2930 5.0346  0.5792  5.0346  0.5792  ?       ?       22.397  1.2930 ?       ?      ?              ?         
1 1 1 -17 14  5  o 20.118  1.2595 4.0813  0.4245  4.0849  0.4831  4.0689  0.8891  20.178  1.1972 20.059  2.2162 0.1192722      2.518921  
1 1 1 -17 14  6  o 46.915  1.5281 22.284  1.4293  22.521  1.9515  22.009  2.0992  47.208  2.0669 46.622  2.2512 0.5855789      3.056191  
1 1 1 -17 14  7  f 37.912  1.9893 14.740  1.5006  15.490  2.0565  13.885  2.1945  38.997  2.6367 36.828  2.9794 2.169098       3.978562  
1 1 1 -17 14  8  o 21.330  3.3758 0.0000  0.0000  ?       ?       4.6979  1.4401  ?       ?      21.330  3.3758 ?              ?         
1 1 1 -17 14  10 o 37.421  1.3218 14.230  0.9846  14.919  1.3507  13.450  1.4384  38.417  1.7580 36.426  1.9745 1.991123       2.643661  
1 1 1 -17 14  11 o 8.2731  1.3300 0.9341  0.3162  1.4610  0.3418  -2.1882 0.8320  12.039  1.4195 4.5069  2.2495 7.532333       2.659941  
1 1 1 -17 14  12 o 40.623  1.3725 16.747  1.1042  16.484  1.4583  17.099  1.6905  40.297  1.8095 40.949  2.0642 -0.6526184     2.745007  
1 1 1 -17 14  13 o 14.083  1.8306 2.8291  0.3997  3.3853  0.4546  0.9358  0.8388  18.331  1.2401 9.8362  3.4449 8.494292       3.661278  
1 1 1 -17 14  14 o 38.138  1.8306 15.166  1.3923  16.426  1.9669  13.901  1.9710  39.795  2.4714 36.481  2.7014 3.313850       3.661298  
1 1 1 -17 14  17 o 38.848  1.3922 14.826  1.0555  19.635  1.7300  11.975  1.3321  43.618  1.9831 34.078  1.9545 9.539417       2.784369  
1 1 1 -17 14  18 f 41.319  2.1682 18.576  1.7876  20.379  2.6100  16.983  2.4534  43.257  3.0168 39.381  3.1150 3.875343       4.336400  
1 1 1 -17 14  19 o 21.267  1.4144 5.1949  0.5398  6.3937  0.6902  3.3070  0.8661  24.994  1.3806 17.539  2.4690 7.455112       2.828827  
1 1 1 -17 14  20 o 27.523  1.2652 8.0862  0.6756  8.6347  0.8772  7.2860  1.0594  28.873  1.5190 26.174  2.0238 2.698997       2.530483  
1 1 1 -17 14  21 o 9.5139  1.8705 0.8322  0.2761  0.7452  0.2963  1.4058  0.7607  8.2553  1.8420 10.772  3.2560 -2.517223      3.740947  
1 1 1 -17 14  23 o 9.9922  1.8497 1.5673  0.3710  1.7458  0.3897  -0.1626 1.2134  12.786  1.5239 7.1980  3.3709 5.588355       3.699404  
1 1 1 -17 14  24 f 14.269  2.9521 0.0000  0.0000  ?       ?       2.6358  0.8139  ?       ?      14.269  2.9521 ?              ?         
1 1 1 -17 14  25 o 13.120  1.3745 1.8351  0.3607  1.8351  0.3607  ?       ?       13.120  1.3745 ?       ?      ?              ?         
1 1 1 -17 14  26 o 9.3220  1.4440 1.5372  0.3928  2.0658  0.4154  -2.9367 1.2086  13.782  1.5070 4.8620  2.4637 8.920048       2.888055  
1 1 1 -17 14  27 o 9.5891  1.9107 1.0445  0.3037  0.9242  0.3306  1.6938  0.7682  8.8032  1.9307 10.375  3.2979 -1.571815      3.821488  
1 1 1 -17 15  1  o 25.715  1.4441 5.8963  0.6235  5.3232  0.6967  8.2050  1.3982  23.004  1.5142 28.425  2.4594 -5.420195      2.888163  
1 1 1 -17 15  2  o 16.544  2.6141 0.0000  0.0000  ?       ?       2.7848  0.8649  ?       ?      16.544  2.6141 ?              ?         
1 1 1 -17 15  3  o 18.762  1.3944 3.6821  0.4480  3.8115  0.5196  3.3076  0.8839  19.478  1.3339 18.046  2.4491 1.431648       2.788752  
1 1 1 -17 15  4  o 37.745  1.3235 14.310  0.9938  16.538  1.4571  12.372  1.3590  40.492  1.7993 34.998  1.9415 5.494099       2.647065  
1 1 1 -17 15  5  o 24.724  1.2139 5.7113  0.5230  5.2917  0.5966  7.1036  1.0867  22.950  1.2997 26.498  2.0506 -3.548389      2.427784  
1 1 1 -17 15  6  o 19.263  2.7747 3.7935  1.0690  3.7935  1.0690  ?       ?       19.263  2.7747 ?       ?      ?              ?         
1 1 1 -17 15  7  o 28.420  1.2128 8.2399  0.6657  8.5202  0.8469  7.7869  1.0768  29.095  1.4555 27.745  1.9405 1.350018       2.425691  
1 1 1 -17 15  8  o 10.857  1.7158 0.6198  0.2594  0.4195  0.2731  2.4737  0.8307  6.4187  1.9531 15.296  2.8215 -8.877388      3.431527  
1 1 1 -17 15  9  o 24.516  1.2285 6.1502  0.5488  6.2581  0.6565  5.9001  0.9998  24.935  1.3164 24.096  2.0747 0.8390675      2.457066  
1 1 1 -17 15  10 f 22.412  1.2161 4.4047  0.4450  3.9759  0.4918  6.3398  1.0448  19.875  1.2372 24.948  2.0940 -5.072880      2.432205  
1 1 1 -17 15  11 o 34.275  1.2734 12.029  0.8624  12.712  1.1555  11.169  1.2959  35.431  1.6306 33.120  1.9564 2.310539       2.546840  
1 1 1 -17 15  12 o 27.032  1.2648 7.6088  0.6381  7.9811  0.7853  6.8854  1.0947  28.113  1.3967 25.951  2.1091 2.161915       2.529629  
1 1 1 -17 15  13 o 41.591  1.9640 18.054  1.6290  20.041  2.3865  16.321  2.2291  43.758  2.7269 39.424  2.8272 4.334415       3.927943  
1 1 1 -17 15  14 o 22.560  1.2779 5.4546  0.5144  5.8267  0.6165  4.6019  0.9332  24.008  1.2839 21.113  2.2099 2.894808       2.555801  
1 1 1 -17 15  15 o 7.4302  1.8930 -0.0799 0.2563  -0.2349 0.2690  1.4487  0.8446  3.4562  1.6076 11.404  3.4277 -7.947991      3.786004  
1 1 1 -17 15  16 o 17.823  1.3508 3.3367  0.4078  3.4002  0.4692  3.1405  0.8244  18.318  1.2807 17.328  2.3789 0.9898643      2.701688  
1 1 1 -17 15  17 f 39.449  2.1607 16.986  1.6909  17.039  2.2598  16.918  2.5486  39.741  2.8432 39.158  3.2543 0.5829277      4.321385  
1 1 1 -17 15  18 o 27.002  1.2615 7.7043  0.6646  9.3998  0.9282  5.9213  0.9519  30.235  1.5351 23.769  2.0024 6.465902       2.523089  
1 1 1 -17 15  19 o 11.865  1.7589 2.1732  0.3597  2.5533  0.3969  0.4265  0.8509  15.792  1.2568 7.9385  3.2857 7.853469       3.517897  
1 1 1 -17 15  20 o 7.9349  2.3619 0.2411  0.6197  0.9012  1.0480  -0.1138 0.7685  9.4107  3.7370 6.4590  2.8894 2.951717       4.723713  
1 1 1 -17 15  21 o 20.315  2.1764 0.0000  0.0000  ?       ?       4.5728  0.8843  ?       ?      20.315  2.1764 ?              ?         
1 1 1 -17 15  22 o 10.436  3.3805 0.0000  0.0000  ?       ?       1.5234  0.8044  ?       ?      10.436  3.3805 ?              ?         
1 1 1 -17 15  23 o 10.569  3.3753 0.0000  0.0000  ?       ?       1.5600  0.8040  ?       ?      10.569  3.3753 ?              ?         
1 1 1 -17 15  24 o 19.059  1.3066 3.8377  0.4285  3.6361  0.4901  4.4921  0.8829  18.531  1.3224 19.586  2.2539 -1.055214      2.613179  
1 1 1 -17 15  25 o 13.107  2.2692 1.9063  0.3511  1.7958  0.3644  3.3328  1.3094  12.922  1.4101 13.293  4.3137 -0.3713121     4.538366  
1 1 1 -17 15  26 o 23.152  1.3223 6.3971  0.5782  6.8868  0.7347  5.5999  0.9374  24.980  1.4706 21.323  2.1979 3.656401       2.644526  
1 1 1 -17 15  27 o 5.6013  2.1398 0.3610  0.3346  0.3610  0.3346  ?       ?       5.6013  2.1398 ?       ?      ?              ?         
1 1 1 -17 16  1  o 30.719  1.9692 0.0000  0.0000  ?       ?       9.5448  1.2098  ?       ?      30.719  1.9692 ?              ?         
1 1 1 -17 16  2  o 39.468  2.0229 0.0000  0.0000  ?       ?       15.766  1.5968  ?       ?      39.468  2.0229 ?              ?         
1 1 1 -17 16  3  o 65.666  2.5221 45.068  3.1656  43.679  5.2651  45.854  3.9617  64.493  4.0819 66.838  2.9636 -2.344559      5.044283  
1 1 1 -17 16  4  o 25.329  1.6555 6.0112  0.7963  8.2615  1.4280  4.9958  0.9593  28.466  2.5082 22.191  2.1614 6.275311       3.310999  
1 1 1 -17 16  5  o 31.951  1.9589 9.7514  1.1767  8.5277  1.4062  12.610  2.1493  28.925  2.4308 34.976  3.0725 -6.051443      3.917776  
1 1 1 -17 16  6  o 12.385  1.5561 2.7001  0.4431  3.6176  0.4842  -2.0323 1.0996  18.966  1.2764 5.8038  2.8384 13.16220       3.112179  
1 1 1 -17 16  7  o 22.226  1.3232 5.1857  0.5164  5.4056  0.6082  4.6171  0.9779  23.175  1.3121 21.277  2.2982 1.898369       2.646357  
1 1 1 -17 16  8  o 27.962  1.2378 8.0488  0.6631  8.4160  0.8376  7.4325  1.0851  28.885  1.4499 27.039  2.0066 1.846533       2.475635  
1 1 1 -17 16  9  o 32.974  1.2652 10.997  0.8091  10.881  1.0239  11.189  1.3203  32.802  1.5607 33.146  1.9916 -0.3442535     2.530308  
1 1 1 -17 16  10 o 24.733  1.3707 6.5568  0.6348  8.7783  0.8760  4.0999  0.9212  29.472  1.4861 19.994  2.3037 9.477571       2.741453  
1 1 1 -17 16  11 o 14.097  1.3323 2.0065  0.3756  2.0065  0.3756  ?       ?       14.097  1.3323 ?       ?      ?              ?         
1 1 1 -17 16  12 o 15.611  2.1448 3.3126  0.4789  3.6596  0.5258  1.6233  1.1602  19.013  1.3827 12.209  4.0607 6.803638       4.289650  
1 1 1 -17 16  13 o 10.167  1.4581 1.0483  0.2965  1.0483  0.2965  ?       ?       10.167  1.4581 ?       ?      ?              ?         
1 1 1 -17 16  14 o 34.140  1.6355 11.903  1.1167  11.903  1.1167  ?       ?       34.140  1.6355 ?       ?      ?              ?         
1 1 1 -17 16  15 o 27.006  1.2319 7.1591  0.6081  6.7270  0.7166  8.2716  1.1497  25.731  1.3925 28.281  2.0326 -2.550406      2.463855  
1 1 1 -17 16  16 o 45.598  2.3283 22.874  2.1069  22.025  2.7931  23.994  3.2094  44.854  3.1136 46.343  3.4627 -1.488911      4.656647  
1 1 1 -17 16  17 o 15.482  3.0097 0.0000  0.0000  ?       ?       2.7205  0.8987  ?       ?      15.482  3.0097 ?              ?         
1 1 1 -17 16  18 o 25.261  1.4030 7.0019  0.6767  8.7411  0.9241  4.9913  0.9936  29.021  1.5921 21.501  2.3106 7.520721       2.805992  
1 1 1 -17 16  19 o 26.340  2.0760 0.0000  0.0000  ?       ?       7.4223  1.0936  ?       ?      26.340  2.0760 ?              ?         
1 1 1 -17 16  21 o 16.312  1.7915 3.4256  0.4831  3.8645  0.5811  2.4434  0.8693  19.051  1.5252 13.574  3.2421 5.477266       3.582901  
1 1 1 -17 16  22 o 21.040  1.8573 5.7673  0.5898  6.3345  0.6838  4.1186  1.1658  24.525  1.3940 17.555  3.4432 6.969526       3.714655  
1 1 1 -17 16  23 o 13.006  1.8105 2.6238  0.4313  3.2654  0.5097  1.0052  0.8096  17.458  1.4599 8.5552  3.3136 8.902437       3.620903  
1 1 1 -17 16  24 o 18.747  2.2698 5.4569  0.6252  6.0244  0.7118  3.5410  1.3078  23.558  1.5107 13.935  4.2810 9.623483       4.539673  
1 1 1 -17 16  26 o 6.0125  2.1586 0.4293  0.3312  0.4293  0.3312  ?       ?       6.0125  2.1586 ?       ?      ?              ?         
1 1 1 -17 16  27 o 17.567  1.3275 3.3787  0.4664  3.3787  0.4664  ?       ?       17.567  1.3275 ?       ?      ?              ?         
1 1 1 -17 17  1  o 50.086  1.5996 25.439  1.5915  24.659  2.1176  26.452  2.4127  49.251  2.1499 50.921  2.3690 -1.669853      3.199103  
1 1 1 -17 17  2  o 60.171  1.8880 36.940  2.2649  39.674  3.3704  34.688  3.0583  62.167  2.7108 58.175  2.6286 3.992710       3.775942  
1 1 1 -17 17  3  o 44.342  2.2156 20.210  1.9567  22.767  2.9149  18.112  2.6398  46.887  3.1085 41.797  3.1579 5.090233       4.431135  
1 1 1 -17 17  4  f 22.461  1.2760 5.0761  0.5732  5.0761  0.5732  ?       ?       22.461  1.2760 ?       ?      ?              ?         
1 1 1 -17 17  5  o 24.835  1.2876 6.5395  0.5833  7.0460  0.7111  5.4969  1.0202  26.449  1.3442 23.222  2.1965 3.226742       2.575217  
1 1 1 -17 17  6  o 69.448  2.6989 52.109  3.6062  54.962  4.6096  47.608  5.7895  72.572  3.1759 66.323  4.3646 6.248650       5.397768  
1 1 1 -17 17  7  o 33.072  1.6287 11.074  1.0773  11.074  1.0773  ?       ?       33.072  1.6287 ?       ?      ?              ?         
1 1 1 -17 17  8  o 42.786  1.4446 18.587  1.2208  18.140  1.5967  19.217  1.8939  42.230  1.8905 43.342  2.1849 -1.111958      2.889200  
1 1 1 -17 17  9  o 14.291  1.5271 1.0935  0.2753  0.8641  0.2862  3.9270  1.0059  9.0981  1.6322 19.483  2.5815 -10.38503      3.054176  
1 1 1 -17 17  11 o 8.1144  1.7186 0.8005  0.2880  0.9488  0.3011  -0.7940 0.9875  9.6636  1.5579 6.5652  3.0640 3.098417       3.437296  
1 1 1 -17 17  12 o 18.962  1.2516 3.6351  0.4747  3.6351  0.4747  ?       ?       18.962  1.2516 ?       ?      ?              ?         
1 1 1 -17 17  13 o 43.433  1.4912 18.671  1.2646  23.967  2.0800  15.565  1.5929  48.063  2.1638 38.803  2.0525 9.260517       2.982430  
1 1 1 -17 17  14 o 15.619  1.3859 1.9238  0.3330  1.6460  0.3596  3.5994  0.8830  12.719  1.4136 18.518  2.3842 -5.799032      2.771779  
1 1 1 -17 17  15 o 7.3212  2.3173 -0.7438 0.8140  0.4833  0.9859  -3.3707 1.4425  8.6911  3.5587 5.9513  2.9692 2.739736       4.634698  
1 1 1 -17 17  16 o 30.045  1.2785 9.3562  0.7472  9.2527  0.9508  9.5232  1.2082  29.961  1.5868 30.129  2.0051 -0.1679153     2.556973  
1 1 1 -17 17  17 o 23.057  1.7548 5.8631  0.7868  5.5233  1.2400  6.0921  1.0179  22.236  2.7884 23.879  2.1313 -1.643023      3.509605  
1 1 1 -17 17  18 o 31.181  2.0222 0.0000  0.0000  ?       ?       10.366  1.2611  ?       ?      31.181  2.0222 ?              ?         
1 1 1 -17 17  19 o 19.949  1.3474 4.1310  0.5376  4.1310  0.5376  ?       ?       19.949  1.3474 ?       ?      ?              ?         
1 1 1 -17 17  20 o 11.744  1.9512 1.0738  0.3073  0.8762  0.3235  2.9028  0.9843  8.8006  1.8924 14.687  3.4128 -5.886605      3.902385  
1 1 1 -17 17  22 o 4.2270  1.4766 -0.3813 0.2904  -0.2357 0.3043  -1.8669 0.9722  3.5975  1.6854 4.8564  2.4250 -1.258906      2.953157  
1 1 1 -17 17  23 o 12.402  2.1699 2.2803  0.4000  2.3161  0.4208  1.9452  1.2876  14.673  1.4339 10.131  4.0961 4.541432       4.339834  
1 1 1 -17 17  25 o 10.162  1.7377 0.4165  0.3147  -0.0171 0.3363  3.4623  0.8914  4.3323  1.9254 15.992  2.8932 -11.65958      3.475348  
1 1 1 -17 17  26 o 8.2101  3.3024 0.0000  0.0000  ?       ?       1.1978  0.8309  ?       ?      8.2101  3.3024 ?              ?         
1 1 1 -17 18  1  o 57.167  2.5879 32.690  2.8403  28.149  3.4748  41.832  4.9303  51.777  3.3556 62.557  3.9406 -10.77998      5.175756  
1 1 1 -17 18  2  o 12.360  2.2843 0.6296  0.2789  0.5176  0.2843  3.4877  1.4361  7.0290  1.9534 17.691  4.1299 -10.66181      4.568586  
1 1 1 -17 18  3  o 41.849  1.8348 17.087  1.3954  20.436  2.6818  15.844  1.6340  44.281  3.0281 39.416  2.0727 4.864365       3.669541  
1 1 1 -17 18  4  o 41.710  1.4804 17.629  1.2266  20.758  1.8129  14.988  1.6658  45.132  2.0084 38.288  2.1753 6.843212       2.960715  
1 1 1 -17 18  5  o 49.079  1.6146 24.281  1.5714  28.201  2.4178  21.413  2.0677  52.441  2.3052 45.717  2.2614 6.723400       3.229258  
1 1 1 -17 18  6  o 69.105  2.7571 52.260  3.6462  55.345  4.6394  47.278  5.8968  72.608  3.1948 65.602  4.4943 7.006027       5.514165  
1 1 1 -17 18  7  o 37.261  1.3376 14.045  0.9804  13.593  1.2676  14.719  1.5467  36.576  1.7328 37.946  2.0381 -1.369583      2.675191  
1 1 1 -17 18  8  o 15.284  1.7899 2.7850  0.3800  2.9504  0.4187  2.0129  0.9045  17.098  1.2244 13.470  3.3640 3.627927       3.579870  
1 1 1 -17 18  9  o 7.6597  2.0415 0.4664  0.2743  0.4806  0.2848  0.2833  1.0214  6.7778  1.9787 8.5415  3.5715 -1.763695      4.083016  
1 1 1 -17 18  10 o 13.823  3.3201 0.0000  0.0000  ?       ?       2.1273  0.9077  ?       ?      13.823  3.3201 ?              ?         
1 1 1 -17 18  11 o 29.171  1.5130 8.6613  0.8827  8.6613  0.8827  ?       ?       29.171  1.5130 ?       ?      ?              ?         
1 1 1 -17 18  12 o 46.825  1.5768 22.646  1.4719  24.734  2.1905  20.926  1.9873  48.768  2.2458 44.881  2.2140 3.886894       3.153631  
1 1 1 -17 18  13 o 20.344  2.3058 4.2425  0.8944  3.5765  1.0835  5.6669  1.5845  18.164  2.9826 22.525  3.5172 -4.361540      4.611614  
1 1 1 -17 18  14 o 19.622  1.2796 3.9150  0.5022  3.9150  0.5022  ?       ?       19.622  1.2796 ?       ?      ?              ?         
1 1 1 -17 18  15 o 24.391  1.3789 6.0932  0.6727  6.0932  0.6727  ?       ?       24.391  1.3789 ?       ?      ?              ?         
1 1 1 -17 18  17 o 23.093  1.3314 5.4861  0.6149  5.4861  0.6149  ?       ?       23.093  1.3314 ?       ?      ?              ?         
1 1 1 -17 18  18 o 9.1301  3.3844 0.0000  0.0000  ?       ?       0.9994  0.8209  ?       ?      9.1301  3.3844 ?              ?         
1 1 1 -17 18  19 o 7.1577  2.0478 -0.0870 0.3199  -0.2969 0.3389  1.6224  0.9673  3.7385  1.7566 10.577  3.6999 -6.838366      4.095656  
1 1 1 -17 18  21 o 19.797  1.3030 4.1418  0.5159  4.1418  0.5159  ?       ?       19.797  1.3030 ?       ?      ?              ?         
1 1 1 -17 18  22 o 20.704  2.6324 5.9112  0.9999  4.9278  1.1965  8.1889  1.8209  19.038  3.1423 22.370  4.2243 -3.331816      5.264853  
1 1 1 -17 18  23 o 25.319  1.4693 7.2583  0.6938  11.153  1.0678  4.4123  0.9128  31.677  1.6854 18.961  2.4071 12.71620       2.938506  
1 1 1 -17 18  24 f 9.7360  1.9409 0.6852  0.3173  0.3675  0.3410  2.7339  0.8658  5.7944  2.1745 13.678  3.2156 -7.883175      3.881883  
1 1 1 -17 18  25 o 10.481  1.9262 1.3298  0.3887  1.3298  0.3887  ?       ?       10.481  1.9262 ?       ?      ?              ?         
1 1 1 -17 19  1  o 5.1287  1.9285 0.1997  0.2684  0.1997  0.2684  ?       ?       5.1287  1.9285 ?       ?      ?              ?         
1 1 1 -17 19  2  o 54.117  2.3742 30.115  2.5697  30.115  2.5697  ?       ?       54.117  2.3742 ?       ?      ?              ?         
1 1 1 -17 19  3  o 12.785  1.2825 0.0000  0.0000  ?       ?       1.6486  0.3279  ?       ?      12.785  1.2825 ?              ?         
1 1 1 -17 19  4  o 19.231  0.8368 3.7198  0.3215  3.8917  0.4680  3.5661  0.4424  19.650  1.1909 18.812  1.1760 0.8383389      1.673639  
1 1 1 -17 19  5  f 70.115  3.1191 52.063  4.3739  52.063  4.3739  ?       ?       70.115  3.1191 ?       ?      ?              ?         
1 1 1 -17 19  6  o 10.904  4.3903 0.0000  0.0000  ?       ?       0.8641  1.4708  ?       ?      10.904  4.3903 ?              ?         
1 1 1 -17 19  7  o 13.131  3.8068 0.0000  0.0000  ?       ?       1.9419  1.0577  ?       ?      13.131  3.8068 ?              ?         
1 1 1 -17 19  8  o 11.668  1.8582 2.0713  0.3852  2.4091  0.4144  -0.0797 1.0456  15.427  1.3430 7.9089  3.4652 7.518407       3.716334  
1 1 1 -17 19  9  o 19.203  1.2814 2.5298  0.3450  2.1340  0.3646  5.9226  1.0673  14.521  1.2553 23.885  2.2342 -9.364145      2.562703  
1 1 1 -17 19  10 o 37.909  1.3804 14.861  1.0414  16.398  1.4651  13.291  1.4804  39.964  1.8331 35.855  2.0644 4.108784       2.760826  
1 1 1 -17 19  11 o 16.043  1.2075 2.6063  0.3874  2.6063  0.3874  ?       ?       16.043  1.2075 ?       ?      ?              ?         
1 1 1 -17 19  12 o 17.458  2.6539 3.1541  0.9269  1.7362  1.1529  5.7459  1.5587  12.215  4.0480 22.700  3.4333 -10.48522      5.307845  
1 1 1 -17 19  13 o 12.458  1.3650 1.5847  0.3401  1.5847  0.3401  ?       ?       12.458  1.3650 ?       ?      ?              ?         
1 1 1 -17 19  14 o 33.304  1.3453 11.458  0.8827  14.560  1.3314  9.0238  1.1791  37.363  1.7818 29.245  2.0160 8.117651       2.690510  
1 1 1 -17 19  15 o 18.731  2.4975 0.0000  0.0000  ?       ?       3.8571  0.9356  ?       ?      18.731  2.4975 ?              ?         
1 1 1 -17 19  16 f 8.2850  3.3084 0.0000  0.0000  ?       ?       0.6144  0.8256  ?       ?      8.2850  3.3084 ?              ?         
1 1 1 -17 19  17 o 18.523  2.4320 0.0000  0.0000  ?       ?       3.8971  0.9010  ?       ?      18.523  2.4320 ?              ?         
1 1 1 -17 19  18 o 12.522  1.9284 1.0907  0.3248  0.8213  0.3416  3.6265  1.0480  8.4302  2.0442 16.614  3.2705 -8.183854      3.856803  
1 1 1 -17 19  19 o 25.761  2.0535 0.0000  0.0000  ?       ?       7.3892  1.0580  ?       ?      25.761  2.0535 ?              ?         
1 1 1 -17 19  20 o 9.5629  3.4790 0.0000  0.0000  ?       ?       1.3613  0.8627  ?       ?      9.5629  3.4790 ?              ?         
1 1 1 -17 19  21 o 12.804  2.9821 2.3604  0.8820  1.1569  1.0408  5.4264  1.6612  8.7490  3.6283 16.860  4.7335 -8.110648      5.964139  
1 1 1 -17 19  23 o 17.595  1.4141 3.3648  0.4976  3.3648  0.4976  ?       ?       17.595  1.4141 ?       ?      ?              ?         
1 1 1 -17 20  2  o 19.959  0.8815 4.0165  0.3515  4.2567  0.5092  3.7979  0.4858  20.529  1.2403 19.389  1.2528 1.139711       1.762920  
1 1 1 -17 20  3  o 13.543  1.1887 1.6634  0.2715  0.7311  0.3311  3.5744  0.4741  8.2785  2.0158 18.808  1.2603 -10.52963      2.377325  
1 1 1 -17 20  4  o 53.597  2.3839 29.806  2.5554  29.806  2.5554  ?       ?       53.597  2.3839 ?       ?      ?              ?         
1 1 1 -17 20  5  o 21.219  0.8706 4.1870  0.3534  3.3427  0.4302  5.9406  0.6199  18.198  1.1819 24.240  1.2787 -6.042475      1.741249  
1 1 1 -17 20  6  o 4.8048  1.9450 0.1072  0.2908  0.1072  0.2908  ?       ?       4.8048  1.9450 ?       ?      ?              ?         
1 1 1 -17 20  7  o 23.167  0.9510 5.3821  0.4381  6.1199  0.6623  4.8079  0.5843  24.562  1.3481 21.772  1.3418 2.789955       1.902069  
1 1 1 -17 20  8  o 18.593  2.4306 0.0000  0.0000  ?       ?       3.6189  0.9039  ?       ?      18.593  2.4306 ?              ?         
1 1 1 -17 20  9  o 45.239  1.5505 20.026  1.3549  26.719  2.3127  16.528  1.6719  50.568  2.2868 39.910  2.0946 10.65783       3.101094  
1 1 1 -17 20  10 o 26.544  2.4310 7.6874  1.1823  11.650  1.8193  4.7907  1.5555  32.936  2.7619 20.153  4.0014 12.78278       4.862013  
1 1 1 -17 20  11 o 15.831  2.9587 0.0000  0.0000  ?       ?       2.8021  0.9020  ?       ?      15.831  2.9587 ?              ?         
1 1 1 -17 20  12 o 15.162  1.4477 1.9638  0.3321  1.7564  0.3587  3.2090  0.8789  13.100  1.3692 17.225  2.5512 -4.124905      2.895424  
1 1 1 -17 20  13 o 19.655  1.4066 4.0155  0.4562  3.9582  0.5157  4.2214  0.9785  19.646  1.3125 19.663  2.4881 -0.1723480E-01 2.813113  
1 1 1 -17 20  14 o 29.708  1.3893 9.3371  0.8001  12.563  1.1831  6.6184  1.0862  34.636  1.7079 24.781  2.1916 9.854616       2.778503  
1 1 1 -17 20  16 o 10.963  1.6887 2.0115  0.3810  2.4220  0.4149  -0.1933 0.9617  15.216  1.3635 6.7111  3.0900 8.504499       3.377444  
1 1 1 -17 20  18 o 24.829  1.2672 6.7537  0.6031  6.8805  0.7599  6.5379  0.9914  25.457  1.4926 24.201  2.0483 1.255791       2.534435  
1 1 1 -17 20  19 o 8.7971  2.3863 -0.0166 0.6853  2.8278  1.2134  -1.3488 0.8304  12.834  4.1514 4.7602  2.3546 8.073849       4.772651  
1 1 1 -17 20  20 o 7.6071  3.3618 0.5877  1.0061  0.5877  1.0061  ?       ?       7.6071  3.3618 ?       ?      ?              ?         
1 1 1 -17 20  23 o 7.2783  1.9986 0.7039  0.3590  0.6428  0.3975  0.9744  0.8363  6.9214  2.3764 7.6353  3.2141 -0.7138596     3.997236  
1 1 1 -17 21  1  o 19.161  0.9008 3.6203  0.3408  4.4552  0.5328  3.0424  0.4433  20.984  1.2695 17.339  1.2783 3.644878       1.801607  
1 1 1 -17 21  2  o 13.161  1.3100 0.0000  0.0000  ?       ?       1.7544  0.3448  ?       ?      13.161  1.3100 ?              ?         
1 1 1 -17 21  3  o 21.266  0.9720 4.6099  0.4115  4.2364  0.5935  4.9555  0.5710  20.414  1.4536 22.117  1.2908 -1.702799      1.943954  
1 1 1 -17 21  4  o 18.570  1.8423 4.2001  0.5634  5.1102  0.6946  2.4494  0.9633  22.391  1.5510 14.750  3.3422 7.640514       3.684526  
1 1 1 -17 21  5  o 9.2411  1.1940 0.9001  0.2114  1.2472  0.3063  0.5842  0.2922  11.084  1.3816 7.3981  1.9478 3.685931       2.388042  
1 1 1 -17 21  6  o 13.706  1.3901 0.0000  0.0000  ?       ?       1.9080  0.3810  ?       ?      13.706  1.3901 ?              ?         
1 1 1 -17 21  7  o 25.163  1.3719 6.4413  0.6904  6.4413  0.6904  ?       ?       25.163  1.3719 ?       ?      ?              ?         
1 1 1 -17 21  8  o 28.079  2.7454 8.4632  1.5418  8.4632  1.5418  ?       ?       28.079  2.7454 ?       ?      ?              ?         
1 1 1 -17 21  9  o 20.785  1.9635 5.2977  0.6658  3.3474  1.1715  6.2284  0.8092  16.960  3.5664 24.610  1.6441 -7.650103      3.927073  
1 1 1 -17 21  11 o 11.729  3.2889 0.0000  0.0000  ?       ?       1.6413  0.8025  ?       ?      11.729  3.2889 ?              ?         
1 1 1 -17 21  12 o 9.8841  1.6828 1.4265  0.3177  1.6630  0.3447  0.0888  0.8197  12.710  1.3558 7.0579  3.0803 5.652482       3.365524  
1 1 1 -17 21  13 o 28.135  1.4599 8.1910  0.8215  8.1910  0.8215  ?       ?       28.135  1.4599 ?       ?      ?              ?         
1 1 1 -17 21  14 o 7.0283  1.4822 0.6320  0.2884  0.9204  0.3085  -1.3626 0.8114  9.1861  1.7425 4.8706  2.3982 4.315559       2.964433  
1 1 1 -17 21  15 o 13.448  1.4672 1.9089  0.3946  1.9089  0.3946  ?       ?       13.448  1.4672 ?       ?      ?              ?         
1 1 1 -17 21  16 o 4.6296  1.9739 0.0644  0.3223  0.0644  0.3223  ?       ?       4.6296  1.9739 ?       ?      ?              ?         
1 1 1 -17 21  17 o 3.0124  1.4783 -0.5485 0.3040  -0.5485 0.3040  ?       ?       3.0124  1.4783 ?       ?      ?              ?         
1 1 1 -17 21  18 o 6.2282  2.1700 -1.1778 0.8844  -1.1222 1.0682  -1.2989 1.5773  5.7194  2.7972 6.7371  3.3183 -1.017730      4.339978  
1 1 1 -17 21  19 f 12.029  1.7536 2.3023  0.4093  2.8641  0.4786  0.7733  0.7895  16.283  1.4696 7.7759  3.1844 8.506977       3.507126  
1 1 1 -17 21  20 o 25.361  1.5145 7.0172  0.7682  7.0172  0.7682  ?       ?       25.361  1.5145 ?       ?      ?              ?         
1 1 1 -17 21  21 o 19.314  1.4608 4.2519  0.4784  4.1172  0.5481  4.6827  0.9802  19.489  1.4062 19.138  2.5610 0.3511314      2.921635  
1 1 1 -17 22  1  o 20.393  1.3086 0.0000  0.0000  ?       ?       4.2176  0.5337  ?       ?      20.393  1.3086 ?              ?         
1 1 1 -17 22  2  o 4.4849  1.4890 -0.1870 0.2613  -0.0013 0.2728  -2.2574 0.9109  4.2273  1.8096 4.7424  2.3651 -0.5150833     2.978000  
1 1 1 -17 22  3  o 6.4158  2.0276 0.4241  0.2907  0.4241  0.2907  ?       ?       6.4158  2.0276 ?       ?      ?              ?         
1 1 1 -17 22  5  o 35.791  1.7098 13.175  1.2239  13.175  1.2239  ?       ?       35.791  1.7098 ?       ?      ?              ?         
1 1 1 -17 22  6  o 17.672  3.2798 3.5394  1.1158  3.5394  1.1158  ?       ?       17.672  3.2798 ?       ?      ?              ?         
1 1 1 -17 22  7  o 7.6388  2.1165 0.2487  0.2904  1.0956  0.9883  0.1687  0.3038  10.164  3.7211 5.1136  2.0179 5.050368       4.233007  
1 1 1 -17 22  8  o 23.901  1.4399 5.8622  0.6883  5.8622  0.6883  ?       ?       23.901  1.4399 ?       ?      ?              ?         
1 1 1 -17 22  9  o 23.993  1.3245 5.9005  0.6356  5.9005  0.6356  ?       ?       23.993  1.3245 ?       ?      ?              ?         
1 1 1 -17 22  10 o 14.162  1.3280 2.0619  0.3761  2.0619  0.3761  ?       ?       14.162  1.3280 ?       ?      ?              ?         
1 1 1 -17 22  11 f 16.523  1.2513 2.7994  0.4135  2.7994  0.4135  ?       ?       16.523  1.2513 ?       ?      ?              ?         
1 1 1 -17 22  12 o 30.342  1.5431 9.6061  0.9364  9.6061  0.9364  ?       ?       30.342  1.5431 ?       ?      ?              ?         
1 1 1 -17 22  13 o 7.5479  1.7544 0.7221  0.3010  0.8487  0.3201  -0.2420 0.8834  8.6918  1.8942 6.4040  2.9536 2.287786       3.508781  
1 1 1 -17 22  15 o 4.9894  2.4114 0.0000  0.0000  ?       ?       -0.8317 0.7314  ?       ?      4.9894  2.4114 ?              ?         
1 1 1 -17 22  16 o 12.916  1.7626 2.0083  0.3462  2.0027  0.3842  2.0324  0.7987  13.724  1.3997 12.108  3.2354 1.615997       3.525222  
1 1 1 -17 22  17 f 9.6966  2.8586 1.5535  0.8750  1.4514  1.0295  1.8193  1.6612  9.5740  3.7306 9.8193  4.3322 -0.2452679     5.717150  
1 1 1 -17 22  18 f 17.210  1.3321 2.4041  0.3496  1.9633  0.3760  5.2165  0.9498  13.527  1.3898 20.893  2.2729 -7.365808      2.664149  
1 1 1 -17 22  19 o 15.496  1.7898 3.9288  0.5227  5.7848  0.6636  0.8952  0.8484  23.080  1.4376 7.9118  3.2782 15.16787       3.579555  
1 1 1 -17 22  20 o 8.7797  2.0189 0.9262  0.3473  0.9262  0.3473  ?       ?       8.7797  2.0189 ?       ?      ?              ?         
1 1 1 -17 22  21 o 7.7447  2.3089 0.7978  0.3843  0.7978  0.3843  ?       ?       7.7447  2.3089 ?       ?      ?              ?         
1 1 1 -17 23  1  o 14.051  0.8648 1.9811  0.2402  1.5973  0.3228  2.4570  0.3594  12.532  1.2880 15.569  1.1543 -3.036747      1.729565  
1 1 1 -17 23  3  o 11.111  1.6028 1.2699  0.3562  1.2699  0.3562  ?       ?       11.111  1.6028 ?       ?      ?              ?         
1 1 1 -17 23  4  o 31.613  1.5779 11.163  0.9321  8.3260  1.4764  13.042  1.2018  27.711  2.6640 35.516  1.6919 -7.804583      3.155841  
1 1 1 -17 23  5  o 17.280  1.6303 2.6789  0.3984  3.9984  1.1230  2.4889  0.4261  18.967  2.9605 15.592  1.3663 3.374821       3.260540  
1 1 1 -17 23  6  o 38.269  1.8135 0.0000  0.0000  ?       ?       15.310  1.3880  ?       ?      38.269  1.8135 ?              ?         
1 1 1 -17 23  8  o 16.000  0.8960 2.5076  0.2801  3.3645  0.4534  1.9788  0.3561  18.115  1.2514 13.884  1.2825 4.231108       1.791909  
1 1 1 -17 23  9  o 26.030  1.0070 6.9933  0.5240  7.2633  0.7522  6.7387  0.7305  26.521  1.4181 25.539  1.4301 0.9826221      2.013976  
1 1 1 -17 23  10 o 12.077  1.3416 1.5059  0.3241  1.5059  0.3241  ?       ?       12.077  1.3416 ?       ?      ?              ?         
1 1 1 -17 23  11 o 17.224  2.0506 4.2831  0.5890  5.5305  0.7269  1.8976  1.0053  22.839  1.5914 11.609  3.7799 11.23032       4.101228  
1 1 1 -17 23  13 o 7.1153  1.4569 0.6778  0.3017  1.0173  0.3246  -1.4737 0.8171  9.5546  1.7650 4.6760  2.3185 4.878604       2.913851  
1 1 1 -17 23  14 o 6.9428  1.7794 0.5509  0.2868  0.6170  0.3099  0.1559  0.7576  7.2967  2.0431 6.5888  2.9139 0.7078781      3.558761  
1 1 1 -17 23  15 o 17.273  3.1696 4.1551  1.0299  2.6793  1.1876  8.6326  2.0686  12.519  4.1084 22.027  4.8277 -9.507830      6.339218  
1 1 1 -17 23  16 o 18.262  2.3865 0.0000  0.0000  ?       ?       4.0148  0.8716  ?       ?      18.262  2.3865 ?              ?         
1 1 1 -17 23  17 o 12.569  1.4378 1.7047  0.3614  1.7047  0.3614  ?       ?       12.569  1.4378 ?       ?      ?              ?         
1 1 1 -17 23  18 o 16.571  1.8265 3.9153  0.4918  4.5664  0.5981  2.5555  0.8644  20.376  1.4676 12.766  3.3451 7.609934       3.652927  
1 1 1 -17 23  19 o 4.0728  1.8801 -0.1546 0.3590  -0.1546 0.3590  ?       ?       4.0728  1.8801 ?       ?      ?              ?         
1 1 1 -17 23  20 o 5.8770  1.9562 -0.6353 0.3519  -0.9343 0.3746  1.6120  1.0270  2.9150  1.4650 8.8389  3.6279 -5.923855      3.912498  
1 1 1 -17 24  2  o 10.443  2.1137 1.2178  0.3452  1.0537  1.1158  1.2352  0.3630  9.9877  3.8855 10.898  1.6653 -0.9104376     4.227370  
1 1 1 -17 24  3  o 22.904  1.1443 5.0914  0.5021  4.2671  0.6119  6.7907  0.8786  20.313  1.5063 25.495  1.7230 -5.182482      2.288631  
1 1 1 -17 24  4  o 27.182  1.0643 7.5375  0.5742  6.5768  0.7610  8.8076  0.8750  25.198  1.5101 29.166  1.5001 -3.968601      2.128505  
1 1 1 -17 24  6  o 14.721  0.9205 2.2264  0.2710  2.2438  0.3844  2.2093  0.3821  14.778  1.3006 14.664  1.3029 0.1147461      1.840943  
1 1 1 -17 24  7  o 16.762  0.9226 2.8791  0.3087  3.1362  0.4519  2.6543  0.4226  17.465  1.2937 16.060  1.3157 1.405319       1.845195  
1 1 1 -17 24  8  o 19.177  1.3362 3.8068  0.5125  3.8068  0.5125  ?       ?       19.177  1.3362 ?       ?      ?              ?         
1 1 1 -17 24  9  o 5.8477  2.0334 0.3564  0.2918  0.3564  0.2918  ?       ?       5.8477  2.0334 ?       ?      ?              ?         
1 1 1 -17 24  10 o 14.916  1.8357 2.3871  0.3814  2.2743  0.4125  3.0513  1.0012  14.699  1.4032 15.132  3.3926 -0.4324856     3.671336  
1 1 1 -17 24  11 o 16.452  1.2765 2.8346  0.4200  2.8346  0.4200  ?       ?       16.452  1.2765 ?       ?      ?              ?         
1 1 1 -17 24  12 o 19.278  0.9341 3.8990  0.3595  3.8283  0.5207  3.9634  0.4970  19.082  1.3644 19.475  1.2761 -0.3936405     1.868133  
1 1 1 -17 24  13 o 15.287  2.1708 3.2537  0.4869  2.7818  1.1715  3.3522  0.5353  12.924  4.0682 17.650  1.5164 -4.726608      4.341619  
1 1 1 -17 24  14 o 6.4027  2.9091 0.0000  0.0000  ?       ?       0.0557  0.8118  ?       ?      6.4027  2.9091 ?              ?         
1 1 1 -17 24  15 o 16.034  1.6070 3.0912  0.3975  3.1229  0.4504  2.9796  0.8452  17.125  1.3150 14.942  2.9327 2.183545       3.213997  
1 1 1 -17 24  16 o 9.5898  3.4038 0.0000  0.0000  ?       ?       1.4508  0.8213  ?       ?      9.5898  3.4038 ?              ?         
1 1 1 -17 24  17 o 3.3656  1.6420 -0.5251 0.3614  -0.5251 0.3614  ?       ?       3.3656  1.6420 ?       ?      ?              ?         
1 1 1 -17 24  18 o 17.701  3.3710 0.0000  0.0000  ?       ?       4.9803  1.1505  ?       ?      17.701  3.3710 ?              ?         
1 1 1 -17 24  19 o 12.256  2.0425 2.0489  0.4006  1.9460  0.4395  2.5543  0.9738  12.991  1.6917 11.520  3.7182 1.470494       4.084994  
1 1 1 -17 25  2  o 4.9064  1.3612 0.1212  0.2012  0.3146  0.3066  -0.0251 0.2667  5.7718  2.0766 4.0410  1.7604 1.730807       2.722398  
1 1 1 -17 25  3  o 33.478  2.1954 12.110  1.4700  12.110  1.4700  ?       ?       33.478  2.1954 ?       ?      ?              ?         
1 1 1 -17 25  4  o 19.338  1.2462 0.0000  0.0000  ?       ?       3.8434  0.4820  ?       ?      19.338  1.2462 ?              ?         
1 1 1 -17 25  5  o 19.331  0.9111 3.7797  0.3477  4.3989  0.5481  3.3625  0.4499  20.607  1.3298 18.055  1.2459 2.552225       1.822241  
1 1 1 -17 25  6  o 16.014  0.8995 2.6553  0.2874  2.7872  0.4244  2.5436  0.3907  16.368  1.2963 15.659  1.2475 0.7092266      1.799078  
1 1 1 -17 25  7  o 16.187  1.7207 3.2661  0.4536  3.5781  0.5369  2.4881  0.8479  18.419  1.4575 13.955  3.1176 4.464577       3.441438  
1 1 1 -17 25  8  o 6.2514  1.4550 0.4090  0.2390  0.6833  0.3192  0.0589  0.3605  7.6797  2.0423 4.8230  2.0731 2.856677       2.910072  
1 1 1 -17 25  9  o 23.922  0.9663 5.9600  0.4596  6.6099  0.6979  5.4622  0.6107  25.038  1.3936 22.806  1.3390 2.231945       1.932600  
1 1 1 -17 25  11 o 6.5090  3.1075 -0.4712 1.1222  -0.4712 1.1222  ?       ?       6.5090  3.1075 ?       ?      ?              ?         
1 1 1 -17 25  12 o 5.1113  1.2827 -0.0126 0.2295  0.6203  0.3209  -0.6754 0.3284  7.2350  2.0966 2.9876  1.4785 4.247481       2.565449  
1 1 1 -17 25  13 o 4.4617  1.9254 0.0000  0.0000  ?       ?       0.0508  0.3133  ?       ?      4.4617  1.9254 ?              ?         
1 1 1 -17 25  14 o 14.084  1.0240 1.9954  0.2768  3.0242  0.4591  1.4080  0.3469  16.799  1.3665 11.370  1.5256 5.429546       2.048080  
1 1 1 -17 25  15 o 5.2589  1.7001 0.0500  0.2998  0.0389  0.3249  0.1136  0.7778  4.4099  1.9319 6.1078  2.7982 -1.697878      3.400266  
1 1 1 -17 25  16 o 8.4114  1.9604 -0.4053 0.3534  -0.8850 0.3773  3.0392  1.0109  3.0235  1.5099 13.799  3.6184 -10.77586      3.920775  
1 1 1 -17 25  17 o 6.0076  1.9184 0.1769  0.3333  0.0782  0.3566  0.8600  0.9383  4.6248  2.0250 7.3904  3.2589 -2.765563      3.836767  
1 1 1 -17 26  1  o 18.726  1.2280 0.0000  0.0000  ?       ?       3.6343  0.4599  ?       ?      18.726  1.2280 ?              ?         
1 1 1 -17 26  2  o 5.6786  2.0431 0.3227  0.2968  0.3227  0.2968  ?       ?       5.6786  2.0431 ?       ?      ?              ?         
1 1 1 -17 26  3  o 5.1070  2.0122 0.2027  0.3017  0.2027  0.3017  ?       ?       5.1070  2.0122 ?       ?      ?              ?         
1 1 1 -17 26  4  o 22.492  1.3901 0.0000  0.0000  ?       ?       5.3204  0.6253  ?       ?      22.492  1.3901 ?              ?         
1 1 1 -17 26  5  o 9.1104  1.9693 0.4519  0.3109  0.1818  0.3323  2.3469  0.8802  5.1202  2.0764 13.101  3.3468 -7.980508      3.938632  
1 1 1 -17 26  6  o 14.884  0.9729 2.3399  0.2877  2.6563  0.4096  2.0317  0.4043  15.928  1.2858 13.840  1.4605 2.087998       1.945843  
1 1 1 -17 26  7  o 7.2200  2.0991 0.6001  0.3212  0.6001  0.3212  ?       ?       7.2200  2.0991 ?       ?      ?              ?         
1 1 1 -17 26  8  o 13.755  0.9688 2.0012  0.2649  1.7384  0.3701  2.2773  0.3794  12.785  1.4474 14.725  1.2881 -1.939847      1.937630  
1 1 1 -17 26  9  o 8.2007  2.1789 0.7548  0.3584  1.0238  1.1497  0.7259  0.3772  8.6633  3.7120 7.7381  2.2829 0.9252019      4.357814  
1 1 1 -17 26  10 o 13.308  1.3600 0.0000  0.0000  ?       ?       1.8820  0.3620  ?       ?      13.308  1.3600 ?              ?         
1 1 1 -17 26  11 o 17.003  1.3468 3.0836  0.4580  3.0836  0.4580  ?       ?       17.003  1.3468 ?       ?      ?              ?         
1 1 1 -17 26  13 o 28.554  1.6735 9.1213  0.9557  9.1213  0.9557  ?       ?       28.554  1.6735 ?       ?      ?              ?         
1 1 1 -17 26  14 o 3.8701  1.3754 -0.7189 0.3243  -0.5611 0.3503  -1.6628 0.8568  3.2590  1.5957 4.4811  2.2406 -1.222134      2.750718  
1 1 1 -17 26  15 o 11.565  1.8602 2.0671  0.3856  2.2227  0.4370  1.5208  0.8189  14.031  1.5573 9.0994  3.3788 4.932071       3.720393  
1 1 1 -17 26  16 o 8.5197  1.5325 1.1903  0.3716  1.6386  0.4167  -0.5512 0.8213  11.868  1.7556 5.1715  2.5123 6.696373       3.064918  
1 1 1 -17 27  1  f 16.546  1.2850 2.8657  0.4252  2.8657  0.4252  ?       ?       16.546  1.2850 ?       ?      ?              ?         
1 1 1 -17 27  2  o 5.4599  1.7009 0.0931  0.2875  0.1174  0.3142  -0.0315 0.7116  4.7996  1.9923 6.1202  2.7574 -1.320600      3.401847  
1 1 1 -17 27  3  o 16.186  1.4355 2.3800  0.3736  2.0621  0.4099  3.9411  0.9084  13.963  1.4679 18.409  2.4674 -4.445829      2.871007  
1 1 1 -17 27  4  o 9.7004  1.7945 0.0000  0.0000  ?       ?       1.0510  0.3350  ?       ?      9.7004  1.7945 ?              ?         
1 1 1 -17 27  5  o 11.271  1.6466 0.0000  0.0000  ?       ?       1.3779  0.3712  ?       ?      11.271  1.6466 ?              ?         
1 1 1 -17 27  6  o 10.870  1.6812 1.2928  0.3655  1.2928  0.3655  ?       ?       10.870  1.6812 ?       ?      ?              ?         
1 1 1 -17 27  7  o 4.6937  1.7060 -0.9633 0.3653  -0.5127 1.1093  -1.0182 0.3869  6.4134  3.0685 2.9740  1.4922 3.439392       3.412073  
1 1 1 -17 27  9  o 8.2779  2.0738 0.8224  0.3429  0.8224  0.3429  ?       ?       8.2779  2.0738 ?       ?      ?              ?         
1 1 1 -17 27  10 o 16.705  1.3099 0.0000  0.0000  ?       ?       2.9743  0.4376  ?       ?      16.705  1.3099 ?              ?         
1 1 1 -17 27  11 o 6.0816  1.3985 0.3510  0.2342  -0.0577 0.3257  0.7888  0.3371  4.1432  1.8662 8.0200  2.0833 -3.876839      2.796902  
1 1 1 -17 27  12 o 11.948  1.7766 2.3380  0.4324  2.9351  0.5107  0.8270  0.8124  16.266  1.5699 7.6310  3.1877 8.634621       3.553296  
1 1 1 -17 27  13 o 12.402  1.8173 2.5010  0.4367  3.0642  0.5217  1.1827  0.7982  16.498  1.5810 8.3056  3.2728 8.192375       3.634675  
1 1 1 -17 27  14 o 12.540  1.8442 2.6472  0.4394  3.1392  0.5117  1.2650  0.8576  16.730  1.5291 8.3497  3.3564 8.380787       3.688350  
1 1 1 -17 28  1  o 9.4482  1.7449 1.0055  0.3173  1.0055  0.3173  ?       ?       9.4482  1.7449 ?       ?      ?              ?         
1 1 1 -17 28  2  o 6.8086  2.1185 0.5454  0.3189  0.5454  0.3189  ?       ?       6.8086  2.1185 ?       ?      ?              ?         
1 1 1 -17 28  3  o 6.5517  1.2081 0.2497  0.2324  -0.4330 0.3116  1.1062  0.3490  3.2427  1.5684 9.8608  1.8381 -6.618059      2.416284  
1 1 1 -17 28  4  o 5.8766  2.8739 -1.1053 1.1271  -1.1053 1.1271  ?       ?       5.8766  2.8739 ?       ?      ?              ?         
1 1 1 -17 28  5  o 14.557  1.4153 2.2711  0.4120  2.2711  0.4120  ?       ?       14.557  1.4153 ?       ?      ?              ?         
1 1 1 -17 28  6  o 9.2870  1.8591 0.9969  0.3331  0.9969  0.3331  ?       ?       9.2870  1.8591 ?       ?      ?              ?         
1 1 1 -17 28  8  o 7.9884  2.0305 0.7675  0.3252  0.7675  0.3252  ?       ?       7.9884  2.0305 ?       ?      ?              ?         
1 1 1 -17 28  9  o 6.1628  1.3621 0.3960  0.2342  0.8199  0.3202  -0.0922 0.3436  8.2023  1.9728 4.1234  1.8785 4.078927       2.724121  
1 1 1 -17 28  10 o 10.041  1.8312 1.3526  0.3324  1.3748  0.3699  1.2594  0.7576  11.095  1.6670 8.9873  3.2610 2.107615       3.662407  
1 1 1 -17 28  11 o 10.513  1.8655 1.5726  0.3539  1.5878  0.3961  1.5127  0.7886  11.770  1.6824 9.2553  3.3301 2.514901       3.730970  
1 1 1 -17 28  12 o 4.8809  2.0516 0.1745  0.3399  0.1745  0.3399  ?       ?       4.8809  2.0516 ?       ?      ?              ?         
1 1 1 -17 29  1  o 17.602  3.6391 4.6447  1.2376  4.6447  1.2376  ?       ?       17.602  3.6391 ?       ?      ?              ?         
1 1 1 -17 29  2  o 5.1474  1.6224 0.0025  0.3448  -2.6608 1.0972  0.2944  0.3632  4.7067  2.3795 5.5881  2.2060 -0.8813400     3.244762  
1 1 1 -17 29  3  o 16.362  1.0564 2.6009  0.3270  4.0759  0.5858  1.9333  0.3941  19.362  1.5128 13.361  1.4749 6.000594       2.112762  
1 1 1 -17 29  5  o 10.826  1.5477 1.8189  0.3595  2.5246  0.4372  0.3469  0.6315  15.266  1.4321 6.3860  2.7441 8.879860       3.095325  
1 1 1 -17 29  6  o 14.694  1.3616 0.0000  0.0000  ?       ?       2.3465  0.4002  ?       ?      14.694  1.3616 ?              ?         
1 1 1 -17 29  8  o 2.7990  1.4084 -0.9173 0.3487  -0.9173 0.3487  ?       ?       2.7990  1.4084 ?       ?      ?              ?         
1 1 1 -17 29  9  o 7.9928  1.6754 0.9891  0.3099  1.1295  0.3443  0.3885  0.7120  9.6932  1.8423 6.2925  2.7989 3.400666       3.350789  
1 1 1 -17 29  10 o 4.5629  1.4875 -0.0706 0.3037  0.1457  0.3272  -1.4119 0.8149  4.7215  2.0001 4.4044  2.2022 0.3171220      2.974905  
1 1 1 -17 30  1  o 16.506  1.2516 0.0000  0.0000  ?       ?       2.9234  0.4132  ?       ?      16.506  1.2516 ?              ?         
1 1 1 -17 30  2  o 11.947  1.4637 1.5745  0.3497  1.5745  0.3497  ?       ?       11.947  1.4637 ?       ?      ?              ?         
1 1 1 -17 30  3  o 8.8698  1.4042 0.9491  0.2429  0.9496  0.3476  0.9487  0.3394  8.8548  2.0088 8.8847  1.9627 -0.2998543E-01 2.808451  
1 1 1 -17 30  4  o 10.211  1.6908 0.0000  0.0000  ?       ?       1.1659  0.3453  ?       ?      10.211  1.6908 ?              ?         
1 1 1 -17 30  5  o 13.116  1.6840 2.5300  0.4068  3.4337  0.5239  1.1585  0.6454  17.608  1.4877 8.6240  3.0217 8.984153       3.368052  
1 1 1 -17 30  6  o 14.664  1.6779 2.9516  0.4141  3.2731  0.5017  2.2646  0.7334  17.137  1.4639 12.191  3.0196 4.945570       3.355782  
1 1 1 -17 30  7  o 6.0994  1.7009 0.4532  0.3190  0.5982  0.3551  -0.1521 0.7256  6.7759  2.2467 5.4229  2.5544 1.353014       3.401859  
1 1 1 -17 30  8  o 16.984  1.4987 2.3788  0.3863  1.8169  0.4142  6.1388  1.0714  12.582  1.6461 21.386  2.5049 -8.804719      2.997339  
1 1 1 -17 31  1  o 6.1558  1.1310 0.2060  0.2292  1.0519  0.3170  -0.7218 0.3320  9.4268  1.7468 2.8848  1.4372 6.541996       2.262007  
1 1 1 -17 31  2  o 7.5140  1.4680 0.8385  0.3050  1.2263  0.3560  -0.2300 0.5910  10.142  1.8214 4.8861  2.3026 5.255724       2.935950  
1 1 1 -17 31  3  o 5.5528  2.1228 0.3479  0.3295  0.3479  0.3295  ?       ?       5.5528  2.1228 ?       ?      ?              ?         
1 1 1 -17 31  4  o 14.976  1.5264 2.5228  0.4572  2.5228  0.4572  ?       ?       14.976  1.5264 ?       ?      ?              ?         
1 1 1 -16 -22 4  o 6.1784  1.2006 0.4722  0.2081  0.8376  0.2589  -0.1932 0.3495  8.5010  1.5821 3.8558  1.8063 4.645207       2.401213  
1 1 1 -16 -22 5  o 6.7054  1.3251 0.4646  0.1778  0.3035  0.2113  0.8546  0.3288  5.1370  1.7329 8.2737  2.0051 -3.136721      2.650196  
1 1 1 -16 -22 6  f 3.4837  1.1433 -0.2445 0.1751  -0.3959 0.2102  0.0986  0.3164  2.4548  1.2091 4.5125  1.9409 -2.057692      2.286678  
1 1 1 -16 -22 7  o 7.9019  1.2723 0.7653  0.1965  0.8359  0.2493  0.6494  0.3194  8.6812  1.4361 7.1227  2.1006 1.558450       2.544541  
1 1 1 -16 -22 8  o 8.6049  1.1839 0.7814  0.1833  0.6367  0.2169  1.1437  0.3431  7.4393  1.5102 9.7705  1.8237 -2.331205      2.367826  
1 1 1 -16 -22 9  o 4.5036  1.7076 0.2008  0.2118  0.2008  0.2118  ?       ?       4.5036  1.7076 ?       ?      ?              ?         
1 1 1 -16 -22 11 o 13.423  1.7063 1.9699  0.4272  4.1896  0.7744  0.9988  0.5122  18.529  2.0898 8.3179  2.6979 10.21106       3.412622  
1 1 1 -16 -22 12 o 4.3640  1.4944 -0.6489 0.4185  -1.1852 0.6328  -0.2319 0.5580  3.9489  1.9697 4.7791  2.2479 -0.8301291     2.988735  
1 1 1 -16 -22 13 o 4.7933  2.2335 -0.1373 0.5222  -0.1373 0.5222  ?       ?       4.7933  2.2335 ?       ?      ?              ?         
1 1 1 -16 -22 14 o 5.8996  1.8129 0.3209  0.3972  0.2995  0.5413  0.3459  0.5846  5.8001  2.5171 5.9991  2.6099 -0.1990657     3.625890  
1 1 1 -16 -22 15 o 4.3126  1.4924 -0.7120 0.4333  -0.9899 0.6503  -0.4900 0.5811  4.1698  2.0677 4.4554  2.1527 -0.2856388     2.984820  
1 1 1 -16 -22 16 o 10.191  2.0306 1.6027  0.4773  0.9230  0.6791  2.2663  0.6709  7.6600  3.0187 12.721  2.7167 -5.061331      4.061170  
1 1 1 -16 -22 17 o 7.1436  1.9151 0.5592  0.4341  -0.1233 0.5929  1.3481  0.6374  5.0677  2.3686 9.2194  3.0100 -4.151680      3.830184  
1 1 1 -16 -22 18 o 7.9910  1.7754 0.6883  0.4379  -0.4596 0.6144  1.8742  0.6245  4.6097  2.2242 11.372  2.7678 -6.762600      3.550738  
1 1 1 -16 -21 1  o 9.2314  2.7074 0.0000  0.0000  ?       ?       1.2392  0.5320  ?       ?      9.2314  2.7074 ?              ?         
1 1 1 -16 -21 2  o 3.3871  1.6935 0.0000  0.0000  ?       ?       -1.0658 0.4855  ?       ?      3.3871  1.6935 ?              ?         
1 1 1 -16 -21 3  o 4.4151  2.0494 0.0000  0.0000  ?       ?       -0.1451 0.4342  ?       ?      4.4151  2.0494 ?              ?         
1 1 1 -16 -21 4  o 3.9565  1.6187 0.0958  0.2038  0.0958  0.2038  ?       ?       3.9565  1.6187 ?       ?      ?              ?         
1 1 1 -16 -21 6  o 5.5112  2.0978 0.0000  0.0000  ?       ?       0.3300  0.3206  ?       ?      5.5112  2.0978 ?              ?         
1 1 1 -16 -21 7  o 13.041  1.3118 0.0000  0.0000  ?       ?       1.8395  0.3421  ?       ?      13.041  1.3118 ?              ?         
1 1 1 -16 -21 8  o 7.6433  1.9584 0.0000  0.0000  ?       ?       0.7078  0.3007  ?       ?      7.6433  1.9584 ?              ?         
1 1 1 -16 -21 9  o 7.7616  1.0996 0.6064  0.1625  0.4248  0.1984  0.9776  0.2836  6.0791  1.6069 9.4442  1.5016 -3.365069      2.199270  
1 1 1 -16 -21 10 o 7.6464  1.8483 0.0000  0.0000  ?       ?       0.6899  0.2799  ?       ?      7.6464  1.8483 ?              ?         
1 1 1 -16 -21 11 o 4.5359  1.1916 -0.0683 0.1600  -0.3024 0.1889  0.5266  0.3011  2.4655  1.1999 6.6062  2.0591 -4.140796      2.383194  
1 1 1 -16 -21 12 o 2.7074  1.3450 0.0000  0.0000  ?       ?       -0.6109 0.2807  ?       ?      2.7074  1.3450 ?              ?         
1 1 1 -16 -21 13 o 3.0909  1.3921 -0.0595 0.1812  -0.0595 0.1812  ?       ?       3.0909  1.3921 ?       ?      ?              ?         
1 1 1 -16 -21 14 o 7.5403  1.0257 0.4592  0.1537  0.1348  0.1803  1.3236  0.2943  4.0143  1.5619 11.066  1.3299 -7.051856      2.051346  
1 1 1 -16 -21 15 o 5.0232  1.2924 0.2141  0.1607  0.1110  0.1922  0.4533  0.2930  3.9379  1.5866 6.1085  2.0406 -2.170611      2.584785  
1 1 1 -16 -21 16 o 4.2393  1.4653 -0.7336 0.4120  -0.7074 0.5936  -0.7580 0.5723  4.3133  2.1044 4.1653  2.0395 0.1479959      2.930516  
1 1 1 -16 -21 17 o 4.7469  1.5977 -0.4793 0.4242  -0.8286 0.6043  -0.1400 0.5956  4.2701  2.0920 5.2238  2.4153 -0.9537330     3.195351  
1 1 1 -16 -21 18 o 5.3815  1.6650 -0.3238 0.4396  -2.0355 0.7330  0.6373  0.5493  3.7770  1.9149 6.9861  2.7244 -3.209127      3.330081  
1 1 1 -16 -21 19 o 7.1614  1.9795 0.5663  0.4713  1.4119  0.6919  -0.1656 0.6437  9.1831  3.1359 5.1397  2.4166 4.043361       3.959026  
1 1 1 -16 -21 20 o 10.203  1.9252 0.9743  0.5220  3.5369  0.9068  -0.2955 0.6383  15.451  3.0430 4.9543  2.3591 10.49645       3.850321  
1 1 1 -16 -21 21 o 8.1893  1.8200 0.8879  0.4919  -0.7811 0.7997  1.9040  0.6240  4.8656  2.3909 11.513  2.7447 -6.647362      3.640068  
1 1 1 -16 -20 1  o 12.973  1.3954 0.0000  0.0000  ?       ?       1.8207  0.3620  ?       ?      12.973  1.3954 ?              ?         
1 1 1 -16 -20 2  o 5.3664  1.2216 0.1302  0.1802  -0.1839 0.2226  0.7280  0.3071  3.0377  1.4264 7.6951  1.9836 -4.657416      2.443171  
1 1 1 -16 -20 3  o 8.1037  1.1690 0.8331  0.1976  1.2894  0.2647  0.2588  0.2970  11.028  1.2000 5.1790  2.0066 5.849506       2.338057  
1 1 1 -16 -20 4  f 5.9142  2.0072 0.0000  0.0000  ?       ?       0.4002  0.2835  ?       ?      5.9142  2.0072 ?              ?         
1 1 1 -16 -20 5  o 9.9205  1.1190 1.0312  0.2220  1.0312  0.2220  ?       ?       9.9205  1.1190 ?       ?      ?              ?         
1 1 1 -16 -20 6  o 14.353  0.9896 2.1365  0.2841  2.1365  0.2841  ?       ?       14.353  0.9896 ?       ?      ?              ?         
1 1 1 -16 -20 8  o 4.6929  1.6791 0.2220  0.2002  0.2220  0.2002  ?       ?       4.6929  1.6791 ?       ?      ?              ?         
1 1 1 -16 -20 9  o 9.3784  1.2069 0.9262  0.2264  0.9262  0.2264  ?       ?       9.3784  1.2069 ?       ?      ?              ?         
1 1 1 -16 -20 10 o 10.127  1.0190 1.0214  0.1980  0.8213  0.2420  1.4272  0.3446  8.7657  1.3801 11.488  1.4997 -2.722764      2.038073  
1 1 1 -16 -20 11 o 3.7818  1.1737 -0.0838 0.1607  -0.1878 0.1921  0.1584  0.2930  2.7912  1.3146 4.7724  1.9448 -1.981277      2.347420  
1 1 1 -16 -20 12 o 16.192  1.9514 0.0000  0.0000  ?       ?       2.9851  0.6320  ?       ?      16.192  1.9514 ?              ?         
1 1 1 -16 -20 13 o 7.0936  1.3881 0.5538  0.1899  0.5538  0.1899  ?       ?       7.0936  1.3881 ?       ?      ?              ?         
1 1 1 -16 -20 14 o 4.7715  1.5986 0.2431  0.1798  0.2431  0.1798  ?       ?       4.7715  1.5986 ?       ?      ?              ?         
1 1 1 -16 -20 15 o 10.087  0.8620 1.0654  0.1689  1.0360  0.2138  1.1142  0.2756  9.9641  1.0727 10.210  1.3497 -0.2460680     1.724007  
1 1 1 -16 -20 16 o 11.134  0.8913 1.3189  0.1952  1.3405  0.2558  1.2888  0.3020  11.305  1.1313 10.963  1.3776 0.3428631      1.782613  
1 1 1 -16 -20 17 o 5.8786  1.2004 0.3184  0.1513  0.1574  0.1832  0.6636  0.2682  4.2031  1.5898 7.5540  1.7988 -3.350933      2.400714  
1 1 1 -16 -20 18 o 3.6619  1.5113 0.0690  0.1792  0.0690  0.1792  ?       ?       3.6619  1.5113 ?       ?      ?              ?         
1 1 1 -16 -20 19 o 4.9352  1.8689 0.0000  0.0000  ?       ?       0.2478  0.2534  ?       ?      4.9352  1.8689 ?              ?         
1 1 1 -16 -20 20 o 7.0435  1.9944 0.4109  0.4267  1.2191  0.7375  0.0041  0.5232  8.8655  3.2174 5.2216  2.3578 3.643933       3.988890  
1 1 1 -16 -20 21 o 7.3224  1.8947 0.4046  0.4333  1.5466  0.6787  -0.3810 0.5629  10.033  3.0842 4.6121  2.2016 5.420588       3.789423  
1 1 1 -16 -20 22 o 5.4992  1.8180 -0.1173 0.4711  0.3682  0.7822  -0.3937 0.5902  6.3671  2.8786 4.6313  2.2212 1.735777       3.635945  
1 1 1 -16 -20 23 o 8.8374  2.2102 1.2354  0.4742  1.6789  0.7902  0.9859  0.5927  9.7070  3.3490 7.9677  2.8852 1.739299       4.420407  
1 1 1 -16 -19 1  f 5.8573  1.6728 0.2905  0.3118  0.4905  0.4396  0.0880  0.4423  6.5360  2.4656 5.1786  2.2614 1.357329       3.345623  
1 1 1 -16 -19 2  o 11.048  1.5287 1.4664  0.3251  1.4111  0.4748  1.5151  0.4460  10.746  2.2785 11.351  2.0387 -0.6049881     3.057386  
1 1 1 -16 -19 3  o 5.2703  1.6161 0.0909  0.3183  0.2138  0.4528  -0.0292 0.4474  5.6217  2.3656 4.9189  2.2025 0.7028122      3.232177  
1 1 1 -16 -19 4  o 4.5627  1.4571 -0.2863 0.3188  -0.9577 0.4909  0.2031  0.4191  3.6316  1.7998 5.4939  2.2919 -1.862342      2.914112  
1 1 1 -16 -19 5  o 6.2540  1.5445 0.1297  0.3444  -1.0746 0.5410  0.9504  0.4466  3.7751  1.8743 8.7330  2.4553 -4.957931      3.088912  
1 1 1 -16 -19 6  o 2.2539  1.1120 -0.3826 0.1823  -0.3826 0.1823  ?       ?       2.2539  1.1120 ?       ?      ?              ?         
1 1 1 -16 -19 7  o 15.495  0.7614 2.4709  0.2336  2.3421  0.3062  2.6502  0.3613  15.047  1.0173 15.943  1.1331 -0.8955345     1.522754  
1 1 1 -16 -19 8  o 13.758  0.8090 1.9998  0.2162  2.5574  0.3081  1.4596  0.3033  15.748  0.9783 11.767  1.2887 3.980762       1.617994  
1 1 1 -16 -19 9  o 3.1244  0.9881 -0.1473 0.1455  0.0682  0.1787  -0.5717 0.2508  3.6929  1.5141 2.5558  1.2699 1.137086       1.976114  
1 1 1 -16 -19 10 o 5.0606  1.8677 0.0000  0.0000  ?       ?       0.2481  0.2495  ?       ?      5.0606  1.8677 ?              ?         
1 1 1 -16 -19 11 o 5.8726  1.8858 0.0000  0.0000  ?       ?       0.3854  0.2507  ?       ?      5.8726  1.8858 ?              ?         
1 1 1 -16 -19 12 o 7.0879  1.1622 0.5828  0.1559  0.6327  0.1875  0.4706  0.2808  7.7747  1.2056 6.4011  1.9873 1.373572       2.324447  
1 1 1 -16 -19 14 o 2.5544  1.2237 -0.2263 0.1779  -0.2263 0.1779  ?       ?       2.5544  1.2237 ?       ?      ?              ?         
1 1 1 -16 -19 15 o 4.3010  1.1993 0.0634  0.1456  -0.0371 0.1724  0.3135  0.2720  3.1317  1.3869 5.4704  1.9569 -2.338720      2.398539  
1 1 1 -16 -19 16 o 12.792  0.8427 1.6107  0.2023  1.4329  0.2419  2.0250  0.3692  11.763  1.0281 13.821  1.3355 -2.058749      1.685454  
1 1 1 -16 -19 18 o 13.241  0.7694 1.7633  0.1998  1.4955  0.2539  2.1980  0.3236  11.984  1.0595 14.497  1.1160 -2.512968      1.538813  
1 1 1 -16 -19 19 o 11.625  0.8293 1.4373  0.1892  1.7347  0.2668  1.1368  0.2682  12.912  1.0332 10.337  1.2974 2.574846       1.658505  
1 1 1 -16 -19 20 o 3.7547  1.0626 0.0064  0.1477  0.2317  0.1883  -0.3536 0.2381  4.7059  1.6338 2.8034  1.3590 1.902426       2.125124  
1 1 1 -16 -19 21 o 12.483  0.8104 1.6131  0.1989  2.0913  0.3035  1.2535  0.2632  14.111  1.0755 10.854  1.2125 3.256392       1.620756  
1 1 1 -16 -19 22 o 11.528  1.2156 0.0000  0.0000  ?       ?       1.4181  0.2803  ?       ?      11.528  1.2156 ?              ?         
1 1 1 -16 -19 23 o 8.2661  2.2590 1.0390  0.5181  1.3481  0.8439  0.8520  0.6563  8.8761  3.3961 7.6562  2.9797 1.219860       4.518002  
1 1 1 -16 -19 24 o 6.3638  2.6841 0.0000  0.0000  ?       ?       0.4756  0.5851  ?       ?      6.3638  2.6841 ?              ?         
1 1 1 -16 -19 25 o 4.9209  1.6982 -0.6296 0.5440  -1.1013 0.8996  -0.3576 0.6831  4.8633  2.4149 4.9784  2.3881 -0.1150723     3.396303  
1 1 1 -16 -18 1  o 7.0622  1.0111 0.5929  0.1868  1.1679  0.2448  -0.2095 0.2892  10.572  1.1577 3.5524  1.6580 7.019600       2.022172  
1 1 1 -16 -18 2  o 13.702  1.0583 1.9477  0.2900  1.9477  0.2900  ?       ?       13.702  1.0583 ?       ?      ?              ?         
1 1 1 -16 -18 3  o 6.6671  1.1338 0.5324  0.1559  0.6679  0.1951  0.2928  0.2593  7.9893  1.2207 5.3449  1.9110 2.644413       2.267623  
1 1 1 -16 -18 4  o 7.4914  0.9463 0.6929  0.1726  1.3591  0.2300  -0.1641 0.2609  11.498  1.0004 3.4852  1.6065 8.012461       1.892547  
1 1 1 -16 -18 5  o 10.618  1.2557 0.0000  0.0000  ?       ?       1.1749  0.2667  ?       ?      10.618  1.2557 ?              ?         
1 1 1 -16 -18 6  f 15.032  0.7578 2.2532  0.2219  2.0099  0.2783  2.6779  0.3677  13.987  0.9947 16.076  1.1436 -2.089149      1.515684  
1 1 1 -16 -18 7  o 11.244  0.7946 1.2483  0.1735  1.0640  0.2159  1.5838  0.2914  10.150  1.0636 12.338  1.1807 -2.188235      1.589161  
1 1 1 -16 -18 8  o 8.6215  1.5574 0.0000  0.0000  ?       ?       0.8161  0.2587  ?       ?      8.6215  1.5574 ?              ?         
1 1 1 -16 -18 9  o 5.2167  1.8639 0.0000  0.0000  ?       ?       0.2742  0.2466  ?       ?      5.2167  1.8639 ?              ?         
1 1 1 -16 -18 10 o 9.8527  1.7761 1.1707  0.3646  1.6612  0.5391  0.7573  0.4950  11.825  2.3630 7.8804  2.6523 3.944575       3.552296  
1 1 1 -16 -18 11 o 14.830  1.5965 2.5780  0.4522  2.2203  0.6687  2.8794  0.6138  13.529  2.5642 16.131  1.9025 -2.601924      3.192925  
1 1 1 -16 -18 12 o 2.4538  0.8569 -0.3873 0.1396  -0.3846 0.1727  -0.3924 0.2374  2.1592  1.0694 2.7485  1.3391 -0.5893557     1.713716  
1 1 1 -16 -18 13 o 3.5786  1.5703 0.0000  0.0000  ?       ?       -0.0236 0.2154  ?       ?      3.5786  1.5703 ?              ?         
1 1 1 -16 -18 15 o 2.8178  0.8964 -0.1693 0.1257  0.0505  0.1520  -0.6438 0.2234  3.3989  1.3956 2.2366  1.1254 1.162293       1.792840  
1 1 1 -16 -18 16 o 11.622  1.1370 0.0000  0.0000  ?       ?       1.3996  0.2643  ?       ?      11.622  1.1370 ?              ?         
1 1 1 -16 -18 17 o 9.8719  1.0960 1.0109  0.2164  1.0109  0.2164  ?       ?       9.8719  1.0960 ?       ?      ?              ?         
1 1 1 -16 -18 18 o 9.4477  1.0446 1.0003  0.1807  1.0884  0.2284  0.8528  0.2956  10.222  1.1172 8.6735  1.7654 1.548334       2.089186  
1 1 1 -16 -18 19 o 8.5658  1.0579 0.8480  0.1664  0.9988  0.2140  0.6178  0.2645  9.8000  1.0920 7.3315  1.8122 2.468457       2.115774  
1 1 1 -16 -18 21 o 8.1578  0.8994 0.6926  0.1451  0.6195  0.1887  0.7983  0.2269  7.6554  1.2325 8.6601  1.3102 -1.004747      1.798746  
1 1 1 -16 -18 22 o 5.8953  1.0142 0.3112  0.1429  0.0312  0.1844  0.7330  0.2263  3.5224  1.4971 8.2682  1.3686 -4.745825      2.028395  
1 1 1 -16 -18 23 o 6.7974  1.6627 0.0000  0.0000  ?       ?       0.5368  0.2245  ?       ?      6.7974  1.6627 ?              ?         
1 1 1 -16 -18 24 o 2.7131  1.3126 0.0000  0.0000  ?       ?       -0.3124 0.2188  ?       ?      2.7131  1.3126 ?              ?         
1 1 1 -16 -18 25 o 4.8498  2.4249 -1.4998 0.9940  -1.4998 0.9940  ?       ?       4.8498  2.4249 ?       ?      ?              ?         
1 1 1 -16 -18 26 o 6.3127  1.9955 0.3117  0.5427  -0.2322 0.8350  0.7094  0.7141  5.5810  2.6683 7.0444  2.9679 -1.463438      3.990987  
1 1 1 -16 -17 1  o 6.8203  1.2337 0.4934  0.1651  0.4018  0.2066  0.6550  0.2746  6.0187  1.6626 7.6219  1.8231 -1.603250      2.467349  
1 1 1 -16 -17 2  o 9.6250  1.0886 1.0799  0.1908  1.9388  0.2785  0.3198  0.2620  13.723  1.0148 5.5271  1.9263 8.195646       2.177231  
1 1 1 -16 -17 3  o 5.5158  1.1820 0.2905  0.1452  0.1553  0.1832  0.5193  0.2384  4.2430  1.5935 6.7886  1.7461 -2.545559      2.363956  
1 1 1 -16 -17 5  o 17.206  1.0678 0.0000  0.0000  ?       ?       3.0463  0.3674  ?       ?      17.206  1.0678 ?              ?         
1 1 1 -16 -17 6  o 9.7203  0.8001 0.9406  0.1484  0.8676  0.1815  1.0880  0.2580  9.2063  0.9856 10.234  1.2606 -1.028146      1.600152  
1 1 1 -16 -17 7  o 13.840  0.7226 1.9423  0.1958  2.5475  0.2923  1.4493  0.2638  15.808  0.9245 11.873  1.1109 3.934812       1.445247  
1 1 1 -16 -17 8  o 12.899  1.0635 0.0000  0.0000  ?       ?       1.7041  0.2744  ?       ?      12.899  1.0635 ?              ?         
1 1 1 -16 -17 9  o 6.1215  1.2740 0.4007  0.1508  0.4007  0.1508  ?       ?       6.1215  1.2740 ?       ?      ?              ?         
1 1 1 -16 -17 10 o 10.171  0.7495 1.0466  0.1488  1.0059  0.1892  1.1126  0.2410  9.9375  0.9520 10.405  1.1579 -0.4679499     1.499026  
1 1 1 -16 -17 11 o 6.6351  2.5751 0.0000  0.0000  ?       ?       0.3966  0.4895  ?       ?      6.6351  2.5751 ?              ?         
1 1 1 -16 -17 12 f 6.7069  1.0940 0.4617  0.1467  0.4617  0.1467  ?       ?       6.7069  1.0940 ?       ?      ?              ?         
1 1 1 -16 -17 14 o 11.936  1.8022 1.6959  0.4278  1.2376  0.6002  2.1694  0.6100  9.9538  2.8617 13.917  2.1916 -3.963437      3.604456  
1 1 1 -16 -17 15 o 13.314  1.6043 2.0491  0.4109  1.7652  0.5998  2.3001  0.5640  12.153  2.5493 14.476  1.9482 -2.322336      3.208518  
1 1 1 -16 -17 16 o 11.160  1.1514 0.0000  0.0000  ?       ?       1.2905  0.2570  ?       ?      11.160  1.1514 ?              ?         
1 1 1 -16 -17 17 o 13.208  0.9490 1.7910  0.2507  1.7910  0.2507  ?       ?       13.208  0.9490 ?       ?      ?              ?         
1 1 1 -16 -17 18 o 13.432  1.0576 0.0000  0.0000  ?       ?       1.8589  0.2841  ?       ?      13.432  1.0576 ?              ?         
1 1 1 -16 -17 19 o 13.367  1.1190 0.0000  0.0000  ?       ?       1.8498  0.2992  ?       ?      13.367  1.1190 ?              ?         
1 1 1 -16 -17 20 o 2.3857  1.1522 -0.2433 0.1658  -0.2433 0.1658  ?       ?       2.3857  1.1522 ?       ?      ?              ?         
1 1 1 -16 -17 21 o 4.4548  1.1764 0.1781  0.1393  0.1572  0.1827  0.2072  0.2153  4.2273  1.5908 4.6822  1.7335 -0.4549375     2.352836  
1 1 1 -16 -17 22 o 8.6611  1.2567 0.0000  0.0000  ?       ?       0.7923  0.2177  ?       ?      8.6611  1.2567 ?              ?         
1 1 1 -16 -17 23 o 5.1556  1.6858 0.0000  0.0000  ?       ?       0.2926  0.2000  ?       ?      5.1556  1.6858 ?              ?         
1 1 1 -16 -17 24 o 3.8698  1.6069 0.0000  0.0000  ?       ?       0.0736  0.2046  ?       ?      3.8698  1.6069 ?              ?         
1 1 1 -16 -17 25 o 5.8934  1.1682 0.4105  0.1445  0.4606  0.1927  0.3462  0.2183  6.3255  1.5362 5.4613  1.7603 0.8641706      2.336355  
1 1 1 -16 -17 26 o 5.0111  1.4717 0.2248  0.1775  0.2659  0.1831  -0.4110 0.7201  4.8830  1.6132 5.1392  2.4620 -0.2561793     2.943471  
1 1 1 -16 -17 27 o 8.1430  2.2124 0.6869  0.5174  2.2598  0.9439  0.0115  0.6186  10.888  3.6628 5.3981  2.4824 5.489663       4.424741  
1 1 1 -16 -16 1  o 14.153  0.7303 1.8267  0.1948  1.3347  0.2340  2.9367  0.3514  11.400  1.0262 16.905  1.0395 -5.504419      1.460686  
1 1 1 -16 -16 2  o 6.0969  0.8909 0.3371  0.1566  0.9004  0.2129  -0.3277 0.2313  9.3495  1.1386 2.8443  1.3705 6.505233       1.781772  
1 1 1 -16 -16 3  o 5.7323  1.2575 0.3618  0.1570  0.4121  0.1865  0.2397  0.2908  6.1651  1.5203 5.2995  2.0034 0.8655486      2.514971  
1 1 1 -16 -16 4  o 10.725  0.8707 1.1668  0.1790  1.1343  0.2220  1.2271  0.3025  10.551  1.0522 10.899  1.3876 -0.3482704     1.741368  
1 1 1 -16 -16 5  o 2.8396  1.2806 -0.0731 0.1539  -0.0731 0.1539  ?       ?       2.8396  1.2806 ?       ?      ?              ?         
1 1 1 -16 -16 6  o 6.1445  1.9007 0.0000  0.0000  ?       ?       0.4026  0.2572  ?       ?      6.1445  1.9007 ?              ?         
1 1 1 -16 -16 7  o 12.401  0.6515 1.5371  0.1593  1.4370  0.2059  1.6861  0.2513  11.916  0.8640 12.886  0.9753 -0.9704542     1.302925  
1 1 1 -16 -16 8  o 6.8802  0.8774 0.5595  0.1269  1.0298  0.1754  0.0439  0.1837  10.086  0.8697 3.6742  1.5241 6.412004       1.754767  
1 1 1 -16 -16 9  o 5.6811  0.7921 0.3744  0.1253  0.7607  0.1569  -0.3060 0.2082  8.6647  0.9054 2.6974  1.2999 5.967327       1.584124  
1 1 1 -16 -16 10 o 9.4024  0.7483 0.9228  0.1364  1.0233  0.1791  0.7841  0.2105  10.052  0.8910 8.7533  1.2023 1.298335       1.496505  
1 1 1 -16 -16 11 o 8.7703  0.7726 0.8025  0.1302  0.8625  0.1667  0.7088  0.2084  9.2266  0.9035 8.3140  1.2534 0.9125900      1.545103  
1 1 1 -16 -16 12 o 11.477  0.6769 1.3189  0.1541  1.2038  0.2026  1.4770  0.2374  10.896  0.9295 12.059  0.9843 -1.162935      1.353822  
1 1 1 -16 -16 13 o 31.538  1.0571 10.309  0.6664  9.8744  0.9409  10.746  0.9438  30.848  1.5251 32.227  1.4644 -1.378559      2.114293  
1 1 1 -16 -16 14 o 29.656  1.3806 0.0000  0.0000  ?       ?       9.0691  0.8189  ?       ?      29.656  1.3806 ?              ?         
1 1 1 -16 -16 15 o 3.1836  1.4254 0.0000  0.0000  ?       ?       -0.0726 0.1874  ?       ?      3.1836  1.4254 ?              ?         
1 1 1 -16 -16 16 o 16.884  1.0813 0.0000  0.0000  ?       ?       2.9151  0.3651  ?       ?      16.884  1.0813 ?              ?         
1 1 1 -16 -16 17 o 17.409  1.4636 3.8075  0.3918  2.4373  0.7452  4.3310  0.4606  14.306  2.7033 20.512  1.1228 -6.206845      2.927166  
1 1 1 -16 -16 18 f 7.1405  1.9713 0.4090  0.4000  0.8794  0.6773  0.1571  0.4957  8.4943  3.0833 5.7867  2.4570 2.707642       3.942532  
1 1 1 -16 -16 19 o 19.802  0.8417 3.9500  0.3248  4.6535  0.5370  3.5443  0.4078  21.094  1.2729 18.511  1.1016 2.582529       1.683440  
1 1 1 -16 -16 20 o 3.3649  1.4457 0.0056  0.1752  0.0056  0.1752  ?       ?       3.3649  1.4457 ?       ?      ?              ?         
1 1 1 -16 -16 21 o 4.0404  1.6410 0.0000  0.0000  ?       ?       0.0919  0.2079  ?       ?      4.0404  1.6410 ?              ?         
1 1 1 -16 -16 22 o 2.2683  1.1270 -0.4567 0.1974  -0.4567 0.1974  ?       ?       2.2683  1.1270 ?       ?      ?              ?         
1 1 1 -16 -16 23 o 8.9308  1.0121 0.8376  0.1642  1.5829  0.2591  0.3376  0.2123  12.354  1.0488 5.5078  1.7313 6.845937       2.024226  
1 1 1 -16 -16 25 o 7.6257  1.0139 0.6256  0.1507  0.5281  0.1996  0.7546  0.2297  6.8625  1.4961 8.3888  1.3689 -1.526314      2.027854  
1 1 1 -16 -16 26 o 5.2404  1.6314 0.0083  0.1868  -0.0570 0.1949  0.7401  0.6522  3.2054  1.4437 7.2753  2.9260 -4.069847      3.262791  
1 1 1 -16 -16 27 o 9.3591  1.1973 0.9316  0.2241  0.9316  0.2241  ?       ?       9.3591  1.1973 ?       ?      ?              ?         
1 1 1 -16 -16 28 o 8.5076  2.1097 1.1935  0.5694  -0.0925 0.9609  1.8895  0.7069  6.0220  2.8751 10.993  3.0883 -4.971277      4.219471  
1 1 1 -16 -15 1  o 17.329  0.7320 3.0557  0.2536  3.1683  0.3603  2.9453  0.3569  17.649  1.0208 17.008  1.0493 0.6406479      1.463921  
1 1 1 -16 -15 2  o 8.9943  1.0310 0.9310  0.1662  1.3803  0.2293  0.4337  0.2412  11.658  0.9835 6.3311  1.8124 5.326549       2.062093  
1 1 1 -16 -15 3  o 5.6304  1.4258 0.3398  0.1608  0.3398  0.1608  ?       ?       5.6304  1.4258 ?       ?      ?              ?         
1 1 1 -16 -15 4  o 16.685  0.6846 2.8103  0.2277  2.6734  0.3069  2.9778  0.3395  16.241  0.9447 17.129  0.9910 -0.8881340     1.369171  
1 1 1 -16 -15 5  o 12.086  0.9775 0.0000  0.0000  ?       ?       1.4808  0.2363  ?       ?      12.086  0.9775 ?              ?         
1 1 1 -16 -15 6  o 3.9721  1.5999 0.0000  0.0000  ?       ?       0.0810  0.1954  ?       ?      3.9721  1.5999 ?              ?         
1 1 1 -16 -15 7  o 6.4559  0.8981 0.3513  0.1079  0.2063  0.1270  0.7281  0.2047  4.4593  1.3267 8.4525  1.2108 -3.993250      1.796128  
1 1 1 -16 -15 8  o 6.0585  1.0218 0.3673  0.1161  0.3193  0.1403  0.4714  0.2067  5.4848  1.2976 6.6322  1.5787 -1.147374      2.043582  
1 1 1 -16 -15 9  o 6.7307  0.8776 0.3120  0.1185  0.0478  0.1381  1.0496  0.2308  3.2987  1.3383 10.163  1.1356 -6.863873      1.755198  
1 1 1 -16 -15 10 o 15.231  0.7840 2.3282  0.2371  2.7495  0.3562  1.9928  0.3178  16.460  1.0820 14.003  1.1348 2.457298       1.567945  
1 1 1 -16 -15 11 o 10.040  1.1551 0.0000  0.0000  ?       ?       1.0254  0.2320  ?       ?      10.040  1.1551 ?              ?         
1 1 1 -16 -15 12 o 31.066  1.4124 0.0000  0.0000  ?       ?       9.9072  0.8775  ?       ?      31.066  1.4124 ?              ?         
1 1 1 -16 -15 13 o 19.107  0.7488 3.6585  0.2842  3.2123  0.3781  4.2387  0.4311  17.783  1.0630 20.430  1.0550 -2.646711      1.497684  
1 1 1 -16 -15 14 o 28.397  0.9331 8.2582  0.5291  8.5072  0.7742  8.0400  0.7249  28.784  1.3448 28.010  1.2940 0.7745094      1.866260  
1 1 1 -16 -15 15 o 15.497  1.0420 0.0000  0.0000  ?       ?       2.4423  0.3229  ?       ?      15.497  1.0420 ?              ?         
1 1 1 -16 -15 17 o 10.383  1.0649 0.0000  0.0000  ?       ?       1.0980  0.2211  ?       ?      10.383  1.0649 ?              ?         
1 1 1 -16 -15 18 o 16.947  1.0197 2.9241  0.3456  2.9241  0.3456  ?       ?       16.947  1.0197 ?       ?      ?              ?         
1 1 1 -16 -15 19 o 3.1267  0.9408 -0.1077 0.1245  0.1246  0.1644  -0.4192 0.1904  3.9686  1.5048 2.2848  1.1295 1.683759       1.881538  
1 1 1 -16 -15 20 o 8.7160  1.7644 0.8754  0.4406  -0.4388 0.7138  1.6846  0.5601  5.4648  2.5639 11.967  2.4247 -6.502328      3.528823  
1 1 1 -16 -15 21 o 8.9933  0.8022 0.8219  0.1425  0.7352  0.1846  0.9499  0.2241  8.4292  1.0949 9.5575  1.1726 -1.128348      1.604337  
1 1 1 -16 -15 22 o 8.6426  0.9416 0.7959  0.1517  1.1366  0.2239  0.5071  0.2061  10.502  1.0660 6.7827  1.5524 3.719651       1.883193  
1 1 1 -16 -15 24 o 5.5867  1.7491 0.0000  0.0000  ?       ?       0.3482  0.2169  ?       ?      5.5867  1.7491 ?              ?         
1 1 1 -16 -15 25 o 3.2287  1.0352 -0.1132 0.1445  -0.1996 0.1894  0.0069  0.2233  2.7327  1.2936 3.7247  1.6166 -0.9920521     2.070457  
1 1 1 -16 -15 26 o 6.7484  1.0245 0.5315  0.1566  0.9283  0.2156  0.0882  0.2279  9.4006  1.1467 4.0962  1.6982 5.304407       2.049077  
1 1 1 -16 -15 27 o 3.7507  1.6153 0.0000  0.0000  ?       ?       0.0329  0.2197  ?       ?      3.7507  1.6153 ?              ?         
1 1 1 -16 -15 28 o 10.988  1.1599 0.0000  0.0000  ?       ?       1.2806  0.2549  ?       ?      10.988  1.1599 ?              ?         
1 1 1 -16 -15 29 o 2.4622  1.2055 -0.3433 0.1998  -0.3433 0.1998  ?       ?       2.4622  1.2055 ?       ?      ?              ?         
1 1 1 -16 -14 2  o 13.689  1.4884 2.0355  0.3771  1.2546  0.5177  2.9181  0.5504  10.588  2.4848 16.789  1.6391 -6.200533      2.976705  
1 1 1 -16 -14 3  o 23.633  1.2538 5.6809  0.5841  6.4841  0.9262  5.1505  0.7526  24.951  1.8560 22.316  1.6862 2.635658       2.507584  
1 1 1 -16 -14 4  o 4.6219  2.1025 0.0000  0.0000  ?       ?       -0.2244 0.4268  ?       ?      4.6219  2.1025 ?              ?         
1 1 1 -16 -14 5  f 19.246  0.7091 3.7349  0.2727  3.9322  0.3958  3.5568  0.3762  19.728  1.0032 18.763  1.0025 0.9651756      1.418291  
1 1 1 -16 -14 7  o 9.1925  1.1036 0.0000  0.0000  ?       ?       0.8551  0.2029  ?       ?      9.1925  1.1036 ?              ?         
1 1 1 -16 -14 8  o 8.3379  1.3236 1.0989  0.2212  -0.5320 0.6304  1.3279  0.2362  5.2116  2.4384 11.464  1.0302 -6.252676      2.647120  
1 1 1 -16 -14 9  o 16.430  0.6570 2.6956  0.2145  2.4950  0.2847  2.9594  0.3264  15.733  0.9048 17.127  0.9528 -1.394526      1.313949  
1 1 1 -16 -14 10 o 10.218  0.6674 1.0003  0.1308  0.8803  0.1601  1.2418  0.2271  9.3489  0.8561 11.087  1.0241 -1.738261      1.334793  
1 1 1 -16 -14 11 o 23.084  0.8057 5.3718  0.3709  5.0856  0.5019  5.7163  0.5506  22.414  1.1196 23.753  1.1591 -1.338820      1.611493  
1 1 1 -16 -14 12 o 18.815  0.7894 3.5698  0.2932  3.6685  0.4553  3.4999  0.3833  19.019  1.1969 18.611  1.0297 0.4081783      1.578844  
1 1 1 -16 -14 13 o 27.028  1.1836 7.5158  0.6398  7.5676  0.9068  7.4644  0.9028  27.121  1.6718 26.934  1.6759 0.1875629      2.367203  
1 1 1 -16 -14 14 o 31.247  1.0519 9.9988  0.6572  9.7737  0.9161  10.238  0.9434  30.887  1.4829 31.607  1.4924 -0.7195396     2.103888  
1 1 1 -16 -14 16 o 11.725  0.6859 1.2762  0.1540  0.9453  0.1893  1.9244  0.2649  9.6616  0.9794 13.788  0.9604 -4.126621      1.371775  
1 1 1 -16 -14 17 o 23.360  0.8285 5.5394  0.3849  5.8234  0.5812  5.3175  0.5138  23.873  1.2172 22.848  1.1244 1.024763       1.657060  
1 1 1 -16 -14 18 o 11.366  0.9739 1.3114  0.2214  1.3114  0.2214  ?       ?       11.366  0.9739 ?       ?      ?              ?         
1 1 1 -16 -14 22 o 9.2384  1.9677 1.1033  0.4752  0.1274  0.7718  1.6991  0.6030  6.6423  2.9388 11.835  2.6173 -5.192243      3.935361  
1 1 1 -16 -14 24 o 6.7955  1.0699 0.5103  0.1418  0.5259  0.1993  0.4942  0.2019  6.9116  1.4843 6.6795  1.5413 0.2320910      2.139814  
1 1 1 -16 -14 25 o 2.7445  0.9119 -0.1809 0.1300  -0.1051 0.1751  -0.2740 0.1940  2.8955  1.3270 2.5935  1.2510 0.3020146      1.823707  
1 1 1 -16 -14 26 o 4.5189  1.1823 0.1676  0.1542  0.3160  0.2089  -0.0103 0.2286  5.3391  1.7219 3.6988  1.6205 1.640374       2.364546  
1 1 1 -16 -14 27 o 13.782  0.7956 1.9724  0.2179  2.1691  0.3316  1.8228  0.2892  14.365  1.1542 13.200  1.0953 1.164409       1.591152  
1 1 1 -16 -14 28 o 6.6242  1.0134 0.4279  0.1642  1.0187  0.2507  -0.0158 0.2172  9.7114  1.2906 3.5370  1.5628 6.174388       2.026802  
1 1 1 -16 -14 29 o 7.0712  1.6542 0.0000  0.0000  ?       ?       0.5859  0.2300  ?       ?      7.0712  1.6542 ?              ?         
1 1 1 -16 -14 30 o 3.2425  1.4706 -0.0661 0.2057  -0.0661 0.2057  ?       ?       3.2425  1.4706 ?       ?      ?              ?         
1 1 1 -16 -13 1  o 18.383  0.6878 3.4134  0.2528  3.5480  0.3586  3.2806  0.3563  18.746  0.9566 18.020  0.9886 0.7259884      1.375623  
1 1 1 -16 -13 2  o 14.418  0.6621 2.0994  0.1906  2.1520  0.2640  2.0422  0.2755  14.612  0.9033 14.225  0.9682 0.3861532      1.324135  
1 1 1 -16 -13 4  o 36.104  1.1321 13.317  0.8172  12.961  1.1367  13.697  1.1755  35.608  1.5962 36.600  1.6059 -0.9916496     2.264235  
1 1 1 -16 -13 5  o 28.831  0.9293 8.4226  0.5355  8.5881  0.7753  8.2716  0.7405  29.097  1.3323 28.566  1.2961 0.5303936      1.858691  
1 1 1 -16 -13 6  o 21.643  1.0741 0.0000  0.0000  ?       ?       4.7271  0.4649  ?       ?      21.643  1.0741 ?              ?         
1 1 1 -16 -13 7  o 16.275  1.5021 2.2566  0.4293  4.5842  0.8310  1.4095  0.5013  21.088  1.9703 11.461  2.2678 9.627032       3.004131  
1 1 1 -16 -13 8  o 18.009  1.4205 3.4571  0.4922  2.5196  0.7194  4.2824  0.6750  15.545  2.3139 20.474  1.6484 -4.928475      2.841027  
1 1 1 -16 -13 9  o 20.810  0.7580 4.2141  0.3090  5.1817  0.5032  3.6284  0.3915  22.652  1.1106 18.968  1.0319 3.684204       1.515996  
1 1 1 -16 -13 10 o 16.568  1.0200 2.2995  0.2426  2.1169  0.2595  3.5644  0.6832  14.504  0.8947 18.632  1.8333 -4.128647      2.040010  
1 1 1 -16 -13 11 o 20.821  0.7850 4.3704  0.3265  4.5156  0.4765  4.2418  0.4482  21.144  1.1267 20.499  1.0933 0.6449757      1.569952  
1 1 1 -16 -13 13 o 13.800  0.9594 0.0000  0.0000  ?       ?       1.9192  0.2648  ?       ?      13.800  0.9594 ?              ?         
1 1 1 -16 -13 14 o 11.194  0.9402 1.2632  0.2105  1.2632  0.2105  ?       ?       11.194  0.9402 ?       ?      ?              ?         
1 1 1 -16 -13 15 o 5.2818  1.0032 0.2579  0.1172  0.0987  0.1524  0.4884  0.1834  3.7587  1.4417 6.8048  1.3955 -3.046120      2.006477  
1 1 1 -16 -13 16 o 39.133  1.7353 16.217  1.3562  15.748  1.8596  16.749  1.9823  38.570  2.4107 39.697  2.4968 -1.126453      3.470652  
1 1 1 -16 -13 17 o 17.453  0.7363 3.0528  0.2551  2.8440  0.3368  3.3336  0.3907  16.768  1.0044 18.138  1.0770 -1.370560      1.472691  
1 1 1 -16 -13 18 o 14.596  0.7126 2.1578  0.2080  2.0920  0.2917  2.2257  0.2966  14.368  1.0151 14.823  1.0004 -0.4550819     1.425218  
1 1 1 -16 -13 19 o 21.682  1.1399 0.0000  0.0000  ?       ?       4.7917  0.4943  ?       ?      21.682  1.1399 ?              ?         
1 1 1 -16 -13 20 o 3.6253  1.5354 0.0000  0.0000  ?       ?       0.0184  0.1928  ?       ?      3.6253  1.5354 ?              ?         
1 1 1 -16 -13 21 o 8.3419  0.9873 0.6784  0.1523  0.3335  0.1924  1.2566  0.2491  5.5890  1.6246 11.095  1.1225 -5.505755      1.974648  
1 1 1 -16 -13 22 o 7.9549  0.9580 0.6813  0.1449  0.8714  0.2042  0.4886  0.2057  9.2158  1.1081 6.6941  1.5631 2.521723       1.916024  
1 1 1 -16 -13 23 o 5.8302  1.5479 0.3505  0.2356  -0.8689 0.7838  0.4716  0.2470  5.1734  2.4996 6.4871  1.8266 -1.313666      3.095898  
1 1 1 -16 -13 24 o 6.7904  2.8812 0.0000  0.0000  ?       ?       0.3370  0.6808  ?       ?      6.7904  2.8812 ?              ?         
1 1 1 -16 -13 25 o 5.3531  1.1527 0.2617  0.1570  0.0091  0.2153  0.5485  0.2295  3.7073  1.5979 6.9989  1.6619 -3.291542      2.305466  
1 1 1 -16 -13 26 o 5.8802  0.9754 0.2877  0.1546  0.7918  0.2283  -0.1388 0.2100  8.6496  1.3198 3.1107  1.4367 5.538869       1.950889  
1 1 1 -16 -13 27 o 2.8152  1.3586 0.0000  0.0000  ?       ?       -0.3155 0.2295  ?       ?      2.8152  1.3586 ?              ?         
1 1 1 -16 -13 28 o 8.0708  1.6957 0.7448  0.2650  0.7448  0.2650  ?       ?       8.0708  1.6957 ?       ?      ?              ?         
1 1 1 -16 -13 29 o 5.6075  1.0606 0.1976  0.1654  0.7900  0.2584  -0.2134 0.2153  8.3078  1.6130 2.9072  1.3775 5.400600       2.121147  
1 1 1 -16 -13 30 o 7.4362  1.1481 0.6509  0.1761  0.3446  0.2445  0.9815  0.2540  5.4117  1.8632 9.4607  1.3422 -4.048969      2.296292  
1 1 1 -16 -12 1  o 23.511  0.7850 5.4785  0.3645  6.2590  0.5734  4.9491  0.4723  24.881  1.1523 22.142  1.0664 2.738838       1.570083  
1 1 1 -16 -12 2  o 17.192  0.6956 2.8508  0.2337  3.6354  0.3833  2.3867  0.2948  18.990  1.0093 15.393  0.9576 3.597146       1.391291  
1 1 1 -16 -12 3  o 27.392  0.8875 7.5980  0.4862  7.5863  0.6922  7.6094  0.6830  27.369  1.2647 27.416  1.2456 -0.4691505E-01 1.775097  
1 1 1 -16 -12 4  o 32.522  1.0206 10.742  0.6638  10.693  0.9426  10.791  0.9349  32.445  1.4526 32.599  1.4339 -0.1543159     2.041143  
1 1 1 -16 -12 5  o 13.015  0.8950 1.7034  0.2330  1.7034  0.2330  ?       ?       13.015  0.8950 ?       ?      ?              ?         
1 1 1 -16 -12 6  o 19.806  0.9983 0.0000  0.0000  ?       ?       3.9491  0.3955  ?       ?      19.806  0.9983 ?              ?         
1 1 1 -16 -12 7  f 13.013  0.6364 1.5934  0.1598  1.3005  0.1969  2.1588  0.2735  11.376  0.8652 14.650  0.9335 -3.274502      1.272828  
1 1 1 -16 -12 8  o 12.965  0.6333 1.6717  0.1632  1.9411  0.2448  1.4559  0.2191  13.897  0.8806 12.033  0.9103 1.863748       1.266565  
1 1 1 -16 -12 9  f 16.209  0.6595 2.6417  0.2137  2.5938  0.2986  2.6919  0.3061  16.059  0.9297 16.360  0.9355 -0.3003559     1.318912  
1 1 1 -16 -12 10 o 24.293  2.0673 6.0703  1.0044  6.0703  1.0044  ?       ?       24.293  2.0673 ?       ?      ?              ?         
1 1 1 -16 -12 11 o 30.084  1.4994 8.9540  0.8821  7.5894  1.1142  11.247  1.4441  27.164  2.0508 33.004  2.1878 -5.840199      2.998737  
1 1 1 -16 -12 12 o 28.420  0.9371 8.1612  0.5321  7.7019  0.7351  8.6668  0.7712  27.580  1.3327 29.260  1.3178 -1.680546      1.874261  
1 1 1 -16 -12 13 o 4.0408  1.4852 0.0000  0.0000  ?       ?       0.1330  0.1576  ?       ?      4.0408  1.4852 ?              ?         
1 1 1 -16 -12 14 o 10.099  0.6673 0.9835  0.1316  0.7531  0.1685  1.3435  0.2107  8.6455  0.9746 11.552  0.9117 -2.906954      1.334577  
1 1 1 -16 -12 15 o 13.310  0.9242 1.7836  0.2460  1.7836  0.2460  ?       ?       13.310  0.9242 ?       ?      ?              ?         
1 1 1 -16 -12 16 o 23.605  0.8607 5.6460  0.4059  5.5542  0.5852  5.7311  0.5635  23.412  1.2498 23.798  1.1839 -0.3860416     1.721464  
1 1 1 -16 -12 17 f 4.7778  0.9391 0.1293  0.1266  0.5021  0.1869  -0.1870 0.1722  6.9013  1.4031 2.6542  1.2485 4.247050       1.878153  
1 1 1 -16 -12 18 o 14.153  0.7602 1.9610  0.2114  1.6789  0.2702  2.4066  0.3396  12.886  1.0484 15.419  1.1011 -2.533263      1.520401  
1 1 1 -16 -12 19 o 18.487  1.0680 0.0000  0.0000  ?       ?       3.4637  0.3949  ?       ?      18.487  1.0680 ?              ?         
1 1 1 -16 -12 20 o 5.5958  1.6867 0.0000  0.0000  ?       ?       0.3295  0.2043  ?       ?      5.5958  1.6867 ?              ?         
1 1 1 -16 -12 21 o 18.560  0.7920 3.4829  0.2925  3.8193  0.4418  3.2204  0.3902  19.344  1.1420 17.776  1.0976 1.567577       1.583979  
1 1 1 -16 -12 22 o 22.159  0.8813 5.0103  0.3892  4.4645  0.5322  5.6381  0.5707  20.855  1.2759 23.464  1.2161 -2.609102      1.762612  
1 1 1 -16 -12 24 f 10.844  1.2097 0.0000  0.0000  ?       ?       1.2206  0.2624  ?       ?      10.844  1.2097 ?              ?         
1 1 1 -16 -12 25 o 10.840  2.2249 1.5503  0.5859  0.6042  0.8261  2.5075  0.8310  7.7519  3.2248 13.927  3.0661 -6.175362      4.449776  
1 1 1 -16 -12 26 f 6.6759  1.2868 0.5217  0.1788  0.6036  0.2304  0.3973  0.2837  7.3588  1.6095 5.9931  2.0082 1.365685       2.573564  
1 1 1 -16 -12 27 o 11.939  0.8880 1.4949  0.2088  1.8619  0.3062  1.1759  0.2855  13.353  1.1465 10.524  1.3563 2.829827       1.775968  
1 1 1 -16 -12 29 o 3.8423  1.6954 -0.0142 0.2545  -0.0142 0.2545  ?       ?       3.8423  1.6954 ?       ?      ?              ?         
1 1 1 -16 -12 30 o 12.655  1.1383 1.6875  0.2881  1.6875  0.2881  ?       ?       12.655  1.1383 ?       ?      ?              ?         
1 1 1 -16 -12 31 o 2.9328  1.4126 -0.3004 0.2452  -0.3004 0.2452  ?       ?       2.9328  1.4126 ?       ?      ?              ?         
1 1 1 -16 -11 1  o 40.103  1.2341 16.405  0.9883  16.972  1.4468  15.908  1.3533  40.737  1.7758 39.469  1.7144 1.267879       2.468275  
1 1 1 -16 -11 2  o 34.202  1.0670 11.735  0.7233  12.901  1.1169  10.893  0.9493  35.627  1.5675 32.776  1.4481 2.850304       2.134048  
1 1 1 -16 -11 3  o 22.233  0.7789 4.9048  0.3429  5.5314  0.5331  4.4627  0.4478  23.419  1.1381 21.047  1.0638 2.372274       1.557891  
1 1 1 -16 -11 4  o 17.334  0.6707 3.0257  0.2322  3.1100  0.3232  2.9357  0.3338  17.587  0.9188 17.081  0.9772 0.5060539      1.341333  
1 1 1 -16 -11 5  o 30.678  0.9835 9.4866  0.6022  8.8973  0.8203  10.175  0.8868  29.651  1.3832 31.706  1.3985 -2.054300      1.967007  
1 1 1 -16 -11 6  o 32.073  1.0191 10.415  0.6537  10.253  0.9224  10.578  0.9264  31.821  1.4494 32.325  1.4329 -0.5041809     2.038137  
1 1 1 -16 -11 7  o 27.681  1.2666 0.0000  0.0000  ?       ?       7.7334  0.7012  ?       ?      27.681  1.2666 ?              ?         
1 1 1 -16 -11 8  o 30.058  0.9582 9.1206  0.5755  9.3160  0.8363  8.9450  0.7931  30.359  1.3774 29.758  1.3325 0.6005077      1.916449  
1 1 1 -16 -11 9  o 19.731  0.7061 3.8650  0.2762  3.5561  0.3625  4.2923  0.4264  18.807  0.9638 20.655  1.0322 -1.847424      1.412180  
1 1 1 -16 -11 10 o 29.128  1.1174 8.4974  0.6157  8.2717  0.7523  8.9553  1.0714  28.615  1.3145 29.641  1.8073 -1.025795      2.234800  
1 1 1 -16 -11 11 o 15.006  0.6799 2.2434  0.2031  2.5459  0.3041  1.9998  0.2728  15.911  0.9555 14.101  0.9675 1.810354       1.359795  
1 1 1 -16 -11 12 o 20.201  0.7428 4.1094  0.3001  4.0752  0.4219  4.1444  0.4269  20.116  1.0487 20.286  1.0522 -0.1694889     1.485550  
1 1 1 -16 -11 13 o 15.776  1.6064 2.6915  0.4741  2.1646  0.7271  3.0811  0.6253  14.183  2.6613 17.369  1.7999 -3.186202      3.212797  
1 1 1 -16 -11 14 o 12.963  1.8856 1.7269  0.4611  2.2445  0.7667  1.4337  0.5771  14.414  2.7580 11.512  2.5720 2.901925       3.771157  
1 1 1 -16 -11 15 o 27.350  0.9386 7.4892  0.5094  8.2193  0.7823  6.9519  0.6711  28.483  1.3733 26.217  1.2799 2.265722       1.877297  
1 1 1 -16 -11 16 o 11.905  1.0130 0.0000  0.0000  ?       ?       1.4287  0.2412  ?       ?      11.905  1.0130 ?              ?         
1 1 1 -16 -11 17 o 26.474  0.9225 7.1048  0.4883  7.0089  0.6949  7.1984  0.6864  26.293  1.3214 26.655  1.2875 -0.3623066     1.844926  
1 1 1 -16 -11 18 o 6.9229  1.5829 0.0000  0.0000  ?       ?       0.5087  0.2145  ?       ?      6.9229  1.5829 ?              ?         
1 1 1 -16 -11 19 o 15.972  0.8269 2.4947  0.2572  2.2154  0.3223  2.9843  0.4268  14.799  1.0890 17.146  1.2446 -2.347069      1.653727  
1 1 1 -16 -11 21 o 23.954  1.2309 0.0000  0.0000  ?       ?       5.8538  0.5897  ?       ?      23.954  1.2309 ?              ?         
1 1 1 -16 -11 22 o 14.973  0.7854 2.2599  0.2339  2.0081  0.3124  2.5808  0.3527  14.035  1.1130 15.912  1.1084 -1.877178      1.570746  
1 1 1 -16 -11 23 o 5.3856  1.2140 0.2622  0.1599  0.0815  0.2157  0.4828  0.2384  4.1096  1.6706 6.6617  1.7619 -2.552111      2.427981  
1 1 1 -16 -11 24 o 29.412  1.0652 8.9784  0.6235  7.9455  0.8385  10.256  0.9324  27.523  1.5232 31.301  1.4894 -3.778215      2.130363  
1 1 1 -16 -11 25 o 15.033  1.1756 2.3427  0.3535  2.3427  0.3535  ?       ?       15.033  1.1756 ?       ?      ?              ?         
1 1 1 -16 -11 26 o 5.0744  2.4994 -1.4466 0.9109  -1.4466 0.9109  ?       ?       5.0744  2.4994 ?       ?      ?              ?         
1 1 1 -16 -11 27 o 7.0375  1.7493 0.5641  0.2455  0.5641  0.2455  ?       ?       7.0375  1.7493 ?       ?      ?              ?         
1 1 1 -16 -11 28 o 5.1002  1.9449 0.0000  0.0000  ?       ?       0.2429  0.2760  ?       ?      5.1002  1.9449 ?              ?         
1 1 1 -16 -11 29 o 9.1789  1.1210 0.9342  0.2012  0.8862  0.2854  0.9816  0.2837  8.8458  1.6741 9.5120  1.4913 -0.6661968     2.242018  
1 1 1 -16 -11 30 o 5.1090  1.1545 0.1114  0.1906  0.6452  0.2674  -0.4392 0.2716  7.3331  1.8279 2.8848  1.4108 4.448262       2.309047  
1 1 1 -16 -11 31 o 6.1568  1.9252 0.4662  0.2629  0.4662  0.2629  ?       ?       6.1568  1.9252 ?       ?      ?              ?         
1 1 1 -16 -11 32 o 13.426  0.9246 1.9740  0.2475  2.0245  0.3402  1.9173  0.3607  13.663  1.2450 13.190  1.3673 0.4723835      1.849180  
1 1 1 -16 -10 1  o 30.962  1.3721 0.0000  0.0000  ?       ?       9.7020  0.8496  ?       ?      30.962  1.3721 ?              ?         
1 1 1 -16 -10 2  f 33.283  1.2804 10.641  0.7628  12.763  1.5063  9.9092  0.8846  35.266  2.1356 31.300  1.4132 3.966311       2.560833  
1 1 1 -16 -10 3  o 14.917  0.7183 2.1530  0.2077  1.9226  0.2582  2.5753  0.3495  13.835  0.9330 15.999  1.0923 -2.163987      1.436521  
1 1 1 -16 -10 4  o 22.488  1.3900 0.0000  0.0000  ?       ?       5.1045  0.6252  ?       ?      22.488  1.3900 ?              ?         
1 1 1 -16 -10 5  o 33.542  1.0477 11.333  0.7009  11.834  1.0385  10.914  0.9498  34.211  1.5177 32.873  1.4447 1.338955       2.095354  
1 1 1 -16 -10 6  o 27.456  0.9019 7.5161  0.4925  6.8357  0.6554  8.3981  0.7462  26.047  1.2582 28.864  1.2926 -2.817648      1.803874  
1 1 1 -16 -10 7  o 34.330  1.0846 11.833  0.7408  12.724  1.1186  11.137  0.9887  35.462  1.5772 33.198  1.4891 2.263828       2.169101  
1 1 1 -16 -10 9  o 32.548  1.0443 10.694  0.6792  10.926  0.9851  10.484  0.9378  32.879  1.4980 32.218  1.4554 0.6613083      2.088557  
1 1 1 -16 -10 10 f 3.4989  0.9730 0.0534  0.1041  -0.0251 0.1463  0.1338  0.1481  3.0030  1.3060 3.9949  1.4426 -0.9919183     1.945953  
1 1 1 -16 -10 13 o 15.059  1.0329 0.0000  0.0000  ?       ?       2.2803  0.3111  ?       ?      15.059  1.0329 ?              ?         
1 1 1 -16 -10 14 o 13.631  0.7331 1.8020  0.1952  2.4646  0.3080  1.3569  0.2524  15.654  0.9837 11.608  1.0873 4.046277       1.466289  
1 1 1 -16 -10 15 o 7.0319  2.0313 0.1388  0.4875  -0.5029 0.7752  0.5587  0.6270  6.0566  2.7826 8.0072  2.9599 -1.950594      4.062504  
1 1 1 -16 -10 16 o 3.4112  1.0286 -0.2488 0.1502  -0.6092 0.2050  0.1690  0.2207  2.1487  1.0811 4.6737  1.7502 -2.525021      2.057206  
1 1 1 -16 -10 17 o 28.168  0.9534 8.0353  0.5371  8.1136  0.7677  7.9602  0.7515  28.301  1.3564 28.036  1.3403 0.2645016      1.906882  
1 1 1 -16 -10 18 o 9.9696  0.9994 1.0088  0.1769  1.7442  0.2751  0.4900  0.2311  13.149  1.0462 6.7901  1.7031 6.359138       1.998765  
1 1 1 -16 -10 19 o 10.258  1.2342 1.0655  0.2532  1.0655  0.2532  ?       ?       10.258  1.2342 ?       ?      ?              ?         
1 1 1 -16 -10 20 o 12.344  0.8726 1.5485  0.2148  1.6837  0.3043  1.4143  0.3033  12.889  1.1805 11.798  1.2852 1.090511       1.745113  
1 1 1 -16 -10 21 o 6.0710  1.2072 0.3602  0.1701  0.6355  0.2468  0.1111  0.2348  7.7172  1.6474 4.4247  1.7650 3.292581       2.414409  
1 1 1 -16 -10 22 o 4.0558  1.7178 0.0236  0.2413  0.0236  0.2413  ?       ?       4.0558  1.7178 ?       ?      ?              ?         
1 1 1 -16 -10 23 o 5.0508  1.8694 0.0000  0.0000  ?       ?       0.2210  0.2503  ?       ?      5.0508  1.8694 ?              ?         
1 1 1 -16 -10 24 o 4.8111  1.8850 0.1627  0.2636  0.1627  0.2636  ?       ?       4.8111  1.8850 ?       ?      ?              ?         
1 1 1 -16 -10 26 o 4.3314  1.2812 -0.0536 0.2117  0.2767  0.2951  -0.4036 0.3038  5.4004  2.0237 3.2624  1.5716 2.137975       2.562306  
1 1 1 -16 -10 27 o 9.4931  2.3370 0.8371  0.5601  2.2808  1.0069  0.1902  0.6740  12.527  3.7380 6.4588  2.8059 6.068542       4.673933  
1 1 1 -16 -10 28 o 6.6191  1.4002 0.4887  0.2135  0.2572  0.2947  0.7445  0.3098  5.2490  2.0073 7.9891  1.9526 -2.740060      2.800309  
1 1 1 -16 -10 29 o 5.3545  1.3359 0.2275  0.2045  -0.0695 0.2827  0.5540  0.2964  3.8747  1.7422 6.8343  2.0256 -2.959570      2.671817  
1 1 1 -16 -10 30 o 8.2418  1.3167 0.7862  0.2238  1.1459  0.3268  0.4686  0.3071  10.192  1.6033 6.2920  2.0891 3.899657       2.633375  
1 1 1 -16 -10 31 o 7.3900  1.3883 0.6464  0.2208  0.3802  0.3043  0.9422  0.3208  5.8030  2.0706 8.9769  1.8499 -3.173975      2.776603  
1 1 1 -16 -10 32 o 3.6718  1.2012 -0.1436 0.2098  -0.0726 0.2766  -0.2396 0.3219  3.7378  1.6982 3.6059  1.6994 0.1319158      2.402453  
1 1 1 -16 -9  1  o 45.701  1.3901 21.269  1.2702  21.517  1.8226  21.034  1.7713  45.953  1.9831 45.449  1.9486 0.5039215      2.780237  
1 1 1 -16 -9  2  o 22.639  0.7919 5.0956  0.3564  4.6016  0.4734  5.7415  0.5413  21.389  1.1066 23.889  1.1330 -2.499453      1.583777  
1 1 1 -16 -9  3  o 17.597  0.7064 3.0588  0.2461  3.4783  0.3826  2.7628  0.3214  18.607  1.0282 16.587  0.9689 2.019346       1.412809  
1 1 1 -16 -9  4  o 13.795  0.6260 1.9068  0.1726  1.8224  0.2394  1.9982  0.2491  13.478  0.8883 14.113  0.8824 -0.6354485     1.252059  
1 1 1 -16 -9  5  o 17.068  0.7148 2.9068  0.2431  2.5809  0.3305  3.2905  0.3587  16.032  1.0309 18.105  0.9905 -2.073011      1.429657  
1 1 1 -16 -9  6  o 29.599  1.2613 8.8458  0.7451  8.5519  1.0149  9.1893  1.0972  29.075  1.7454 30.124  1.8212 -1.048609      2.522528  
1 1 1 -16 -9  7  o 9.6294  0.7166 0.9377  0.1347  1.2066  0.1947  0.6906  0.1866  10.968  0.8873 8.2906  1.1254 2.677614       1.433174  
1 1 1 -16 -9  8  f 29.557  1.3412 0.0000  0.0000  ?       ?       8.7953  0.7929  ?       ?      29.557  1.3412 ?              ?         
1 1 1 -16 -9  9  o 31.299  1.2857 9.8555  0.7523  9.7403  0.9118  10.101  1.3312  31.083  1.4668 31.516  2.1119 -0.4334087     2.571335  
1 1 1 -16 -9  10 o 14.665  0.7113 2.0247  0.2009  2.6921  0.3460  1.6852  0.2468  16.372  1.0568 12.959  0.9524 3.413349       1.422640  
1 1 1 -16 -9  11 f 12.530  1.0165 0.0000  0.0000  ?       ?       1.5767  0.2547  ?       ?      12.530  1.0165 ?              ?         
1 1 1 -16 -9  12 o 14.422  0.9757 0.0000  0.0000  ?       ?       2.0885  0.2814  ?       ?      14.422  0.9757 ?              ?         
1 1 1 -16 -9  13 o 23.990  1.2359 0.0000  0.0000  ?       ?       5.7962  0.5930  ?       ?      23.990  1.2359 ?              ?         
1 1 1 -16 -9  14 o 16.776  0.7956 2.8284  0.2665  2.8848  0.3893  2.7785  0.3657  16.931  1.1496 16.621  1.1003 0.3104172      1.591260  
1 1 1 -16 -9  15 o 34.541  1.1080 12.084  0.7650  11.887  1.0937  12.273  1.0706  34.257  1.5963 34.826  1.5371 -0.5686188     2.215983  
1 1 1 -16 -9  16 o 4.7073  1.8115 0.1520  0.2412  0.1520  0.2412  ?       ?       4.7073  1.8115 ?       ?      ?              ?         
1 1 1 -16 -9  17 o 20.221  1.6397 4.1099  0.6390  4.6955  1.0835  3.7975  0.7913  21.221  2.5530 19.222  2.0583 1.998350       3.279359  
1 1 1 -16 -9  18 o 17.518  0.8069 3.0853  0.2822  2.8700  0.3867  3.3305  0.4127  16.866  1.1464 18.170  1.1357 -1.304031      1.613743  
1 1 1 -16 -9  19 o 12.170  0.8422 1.5035  0.2039  1.5629  0.2778  1.4342  0.3002  12.440  1.1165 11.901  1.2613 0.5391979      1.684443  
1 1 1 -16 -9  20 o 19.293  1.1997 3.7656  0.4629  3.7656  0.4629  ?       ?       19.293  1.1997 ?       ?      ?              ?         
1 1 1 -16 -9  21 o 13.846  0.8670 1.7152  0.2252  1.1894  0.2712  2.8849  0.4044  10.824  1.2527 16.868  1.1989 -6.044057      1.733908  
1 1 1 -16 -9  22 o 15.075  0.9194 2.2796  0.2741  2.0888  0.3566  2.5551  0.4284  14.328  1.2444 15.823  1.3538 -1.494091      1.838802  
1 1 1 -16 -9  24 o 20.353  0.8866 4.2428  0.3606  4.3594  0.5230  4.1371  0.4979  20.613  1.2686 20.092  1.2389 0.5206509      1.773232  
1 1 1 -16 -9  26 o 19.660  0.9332 3.8010  0.3557  5.1423  0.5979  3.0659  0.4426  22.169  1.3484 17.150  1.2903 5.019306       1.866315  
1 1 1 -16 -9  27 o 5.9637  2.0809 0.0000  0.0000  ?       ?       0.3811  0.3058  ?       ?      5.9637  2.0809 ?              ?         
1 1 1 -16 -9  28 o 8.1510  2.0542 0.5860  0.5951  -1.5063 1.0230  1.6563  0.7317  5.3155  2.6255 10.986  3.1600 -5.670926      4.108394  
1 1 1 -16 -9  30 o 2.7977  1.3909 -0.6740 0.3032  -0.6740 0.3032  ?       ?       2.7977  1.3909 ?       ?      ?              ?         
1 1 1 -16 -9  31 o 11.204  1.1959 1.3876  0.2603  1.2650  0.3263  1.6023  0.4318  10.665  1.5299 11.743  1.8385 -1.077790      2.391773  
1 1 1 -16 -9  32 o 3.9222  1.2420 -0.2739 0.2147  -0.6234 0.2754  0.2673  0.3427  2.6227  1.3070 5.2216  2.1124 -2.598875      2.483998  
1 1 1 -16 -8  1  f 30.430  1.2479 9.6756  0.7216  8.3099  1.1747  10.503  0.9144  28.583  2.0549 32.277  1.4165 -3.694719      2.495795  
1 1 1 -16 -8  2  o 46.241  1.4012 21.688  1.2956  21.330  1.8091  22.065  1.8563  45.853  1.9727 46.629  1.9905 -0.7766380     2.802449  
1 1 1 -16 -8  3  o 24.401  0.8222 5.9773  0.4004  6.0583  0.5868  5.9068  0.5478  24.553  1.1950 24.250  1.1294 0.3026390      1.644316  
1 1 1 -16 -8  4  o 42.775  1.3008 18.438  1.1103  17.652  1.5092  19.366  1.6393  41.793  1.8055 43.758  1.8731 -1.964966      2.601642  
1 1 1 -16 -8  5  o 28.505  0.9195 8.1565  0.5230  8.3325  0.7691  8.0050  0.7134  28.786  1.3358 28.223  1.2638 0.5630856      1.838933  
1 1 1 -16 -8  6  o 17.581  0.7535 3.0038  0.2531  3.4272  0.4385  2.7921  0.3100  18.473  1.1868 16.688  0.9288 1.785515       1.507072  
1 1 1 -16 -8  7  o 34.714  1.1010 11.948  0.7578  10.718  0.9952  13.647  1.1691  32.625  1.5252 36.802  1.5884 -4.177544      2.202038  
1 1 1 -16 -8  8  o 26.573  1.1470 7.1171  0.6096  7.1271  0.8592  7.1070  0.8649  26.593  1.6155 26.553  1.6286 0.3932762E-01  2.293940  
1 1 1 -16 -8  9  o 11.149  1.0598 1.2473  0.2363  1.2473  0.2363  ?       ?       11.149  1.0598 ?       ?      ?              ?         
1 1 1 -16 -8  10 o 15.566  0.7348 2.3905  0.2268  2.0542  0.2999  2.8399  0.3467  14.308  1.0480 16.824  1.0304 -2.516141      1.469697  
1 1 1 -16 -8  11 o 22.197  1.1673 0.0000  0.0000  ?       ?       4.9494  0.5182  ?       ?      22.197  1.1673 ?              ?         
1 1 1 -16 -8  12 o 23.961  0.8589 5.7333  0.4087  6.0813  0.6224  5.4694  0.5420  24.591  1.2655 23.331  1.1615 1.259558       1.717759  
1 1 1 -16 -8  13 o 45.562  1.3995 21.026  1.2737  20.229  1.7487  21.926  1.8588  44.651  1.9582 46.472  1.9999 -1.821033      2.798981  
1 1 1 -16 -8  14 f 42.256  1.3124 18.107  1.1087  18.322  1.5938  17.906  1.5434  42.493  1.8754 42.019  1.8366 0.4734039      2.624876  
1 1 1 -16 -8  15 o 20.620  0.8288 4.2663  0.3410  4.4662  0.5032  4.0965  0.4637  21.063  1.1946 20.178  1.1492 0.8855896      1.657598  
1 1 1 -16 -8  16 o 29.006  1.0062 8.4458  0.5819  7.6428  0.7908  9.3937  0.8592  27.509  1.4374 30.503  1.4084 -2.994642      2.012349  
1 1 1 -16 -8  17 o 21.570  0.8564 4.6732  0.3687  5.0412  0.5404  4.3526  0.5044  22.362  1.2083 20.778  1.2139 1.584082       1.712756  
1 1 1 -16 -8  18 f 42.109  1.9902 18.183  1.6517  16.015  2.1259  21.485  2.6237  39.090  2.7192 45.129  2.9069 -6.038742      3.980470  
1 1 1 -16 -8  19 o 32.440  1.0750 10.660  0.6953  11.013  1.0310  10.366  0.9416  32.916  1.5661 31.964  1.4729 0.9516487      2.149935  
1 1 1 -16 -8  20 o 19.684  0.8758 3.9075  0.3439  4.1236  0.5089  3.7258  0.4666  20.179  1.2609 19.190  1.2158 0.9895554      1.751553  
1 1 1 -16 -8  21 o 11.893  1.3274 1.4351  0.3157  1.4351  0.3157  ?       ?       11.893  1.3274 ?       ?      ?              ?         
1 1 1 -16 -8  22 o 10.985  1.5016 0.0000  0.0000  ?       ?       1.2333  0.3299  ?       ?      10.985  1.5016 ?              ?         
1 1 1 -16 -8  23 o 9.6226  1.2974 0.9605  0.2422  0.6822  0.3218  1.3239  0.3677  7.9171  2.0244 11.328  1.6231 -3.410905      2.594750  
1 1 1 -16 -8  25 o 11.519  1.1420 1.3975  0.2515  1.7716  0.3670  1.0663  0.3453  13.104  1.4002 9.9337  1.8044 3.169902       2.283951  
1 1 1 -16 -8  26 o 2.8201  1.4082 0.0000  0.0000  ?       ?       -0.8392 0.3279  ?       ?      2.8201  1.4082 ?              ?         
1 1 1 -16 -8  27 o 11.727  1.0953 1.4417  0.2537  1.7996  0.3853  1.1678  0.3371  13.022  1.4794 10.432  1.6156 2.589825       2.190598  
1 1 1 -16 -8  28 o 4.9377  2.0962 0.0896  0.3607  0.0896  0.3607  ?       ?       4.9377  2.0962 ?       ?      ?              ?         
1 1 1 -16 -8  29 o 6.1347  1.9550 -0.4699 0.6276  -3.2037 1.1618  0.6566  0.7458  4.6936  2.3862 7.5759  3.0975 -2.882301      3.909995  
1 1 1 -16 -8  30 o 7.2399  2.1268 0.6329  0.3280  0.6329  0.3280  ?       ?       7.2399  2.1268 ?       ?      ?              ?         
1 1 1 -16 -8  31 o 7.3782  2.2516 0.0000  0.0000  ?       ?       0.6873  0.3626  ?       ?      7.3782  2.2516 ?              ?         
1 1 1 -16 -8  32 o 5.7550  1.3585 0.2646  0.2551  0.7640  0.3268  -0.5142 0.4082  7.8515  2.0568 3.6586  1.7754 4.192851       2.717027  
1 1 1 -16 -7  1  o 36.434  1.1297 13.384  0.8231  13.243  1.1632  13.526  1.1650  36.241  1.6048 36.628  1.5903 -0.3869553     2.259319  
1 1 1 -16 -7  2  o 27.226  1.3668 7.5032  0.7433  7.2885  1.0682  7.7048  1.0351  26.839  1.9899 27.614  1.8743 -0.7740250     2.733642  
1 1 1 -16 -7  3  o 33.223  1.5464 11.157  1.0238  11.529  1.5240  10.851  1.3820  33.711  2.2604 32.735  2.1109 0.9759331      3.092791  
1 1 1 -16 -7  4  o 47.790  1.4480 23.096  1.3839  22.807  1.9444  23.394  1.9700  47.487  2.0473 48.094  2.0481 -0.6069489     2.895918  
1 1 1 -16 -7  5  o 34.439  1.0857 11.933  0.7476  11.594  1.0523  12.278  1.0624  33.944  1.5500 34.935  1.5206 -0.9908867     2.171336  
1 1 1 -16 -7  6  o 28.912  1.2991 0.0000  0.0000  ?       ?       8.3949  0.7512  ?       ?      28.912  1.2991 ?              ?         
1 1 1 -16 -7  7  f 30.665  1.3765 0.0000  0.0000  ?       ?       9.4484  0.8442  ?       ?      30.665  1.3765 ?              ?         
1 1 1 -16 -7  8  o 34.499  1.1024 11.941  0.7595  11.291  1.0415  12.680  1.1101  33.499  1.5545 35.499  1.5636 -1.999233      2.204823  
1 1 1 -16 -7  9  o 17.697  1.2717 0.0000  0.0000  ?       ?       3.1448  0.4501  ?       ?      17.697  1.2717 ?              ?         
1 1 1 -16 -7  10 o 27.815  1.2170 7.6447  0.6669  6.9642  0.8584  8.6810  1.0593  26.295  1.6323 29.335  1.8055 -3.039480      2.433978  
1 1 1 -16 -7  11 o 22.808  0.8925 5.2229  0.4069  5.2904  0.5869  5.1604  0.5646  22.948  1.2787 22.667  1.2455 0.2810116      1.785027  
1 1 1 -16 -7  12 o 23.334  0.8937 5.4673  0.4167  5.1552  0.5824  5.7948  0.5966  22.650  1.2856 24.018  1.2419 -1.367990      1.787472  
1 1 1 -16 -7  13 o 37.265  1.1859 13.855  0.8785  12.605  1.1670  15.490  1.3346  35.352  1.6505 39.178  1.7033 -3.826008      2.371826  
1 1 1 -16 -7  14 o 19.387  0.8585 3.7603  0.3321  3.5114  0.4511  4.0545  0.4906  18.691  1.2068 20.083  1.2213 -1.392176      1.716975  
1 1 1 -16 -7  15 f 16.538  0.8480 2.7501  0.2805  2.6903  0.3942  2.8113  0.3991  16.356  1.2051 16.720  1.1933 -0.3645573     1.695999  
1 1 1 -16 -7  16 o 3.0403  1.4873 0.0000  0.0000  ?       ?       -0.5810 0.3026  ?       ?      3.0403  1.4873 ?              ?         
1 1 1 -16 -7  17 o 67.219  2.0877 46.917  2.8002  44.794  3.8062  49.422  4.1342  65.615  2.9004 68.824  3.0035 -3.209343      4.175334  
1 1 1 -16 -7  18 o 14.668  0.9389 2.1085  0.2676  2.9635  0.4155  1.5028  0.3497  17.146  1.2117 12.190  1.4345 4.955769       1.877770  
1 1 1 -16 -7  19 o 24.321  1.6075 6.1433  0.7614  5.9799  1.2134  6.2494  0.9778  23.958  2.5324 24.685  1.9806 -0.7270393     3.214927  
1 1 1 -16 -7  20 o 32.436  1.1174 10.657  0.7231  9.7266  0.9898  11.722  1.0591  30.917  1.6007 33.955  1.5596 -3.038113      2.234842  
1 1 1 -16 -7  21 o 25.067  0.9469 6.3760  0.4743  6.3103  0.6833  6.4371  0.6588  24.934  1.3703 25.200  1.3072 -0.2660217     1.893779  
1 1 1 -16 -7  22 f 20.729  0.8990 4.3274  0.3712  3.8865  0.5017  4.8608  0.5519  19.568  1.2820 21.890  1.2605 -2.321295      1.797901  
1 1 1 -16 -7  23 o 11.631  1.1986 1.3935  0.2729  1.3957  0.3522  1.3901  0.4317  11.678  1.5082 11.584  1.8633 0.9339237E-01  2.397193  
1 1 1 -16 -7  24 o 4.8740  1.9300 0.1512  0.2788  0.1512  0.2788  ?       ?       4.8740  1.9300 ?       ?      ?              ?         
1 1 1 -16 -7  25 o 8.5946  2.1651 0.0000  0.0000  ?       ?       0.8234  0.3722  ?       ?      8.5946  2.1651 ?              ?         
1 1 1 -16 -7  27 o 5.4624  1.4601 0.2537  0.2326  0.4186  0.3006  0.0078  0.3670  6.1959  2.0670 4.7289  2.0626 1.467044       2.920102  
1 1 1 -16 -7  28 o 6.5575  1.9861 0.4870  0.2828  0.4870  0.2828  ?       ?       6.5575  1.9861 ?       ?      ?              ?         
1 1 1 -16 -7  29 o 7.3000  2.1715 0.2480  0.6675  -1.9040 1.2320  1.1424  0.7942  5.6023  2.7879 8.9978  3.3301 -3.395475      4.343055  
1 1 1 -16 -7  30 o 9.3278  2.0295 1.0267  0.3681  1.0267  0.3681  ?       ?       9.3278  2.0295 ?       ?      ?              ?         
1 1 1 -16 -7  31 o 9.4448  2.0088 1.0598  0.3681  1.0598  0.3681  ?       ?       9.4448  2.0088 ?       ?      ?              ?         
1 1 1 -16 -7  32 o 5.6434  1.5856 0.2386  0.2662  0.0553  0.3347  0.5541  0.4392  4.5516  1.9774 6.7351  2.4792 -2.183499      3.171190  
1 1 1 -16 -6  1  o 24.916  0.8251 6.2302  0.4111  6.0470  0.5779  6.4178  0.5849  24.545  1.1773 25.288  1.1565 -0.7429848     1.650257  
1 1 1 -16 -6  2  o 36.323  1.1177 13.274  0.8117  13.307  1.1614  13.244  1.1349  36.364  1.5970 36.282  1.5640 0.8192825E-01  2.235309  
1 1 1 -16 -6  3  o 58.389  1.7544 34.563  2.0483  34.942  2.9332  34.202  2.8617  58.695  2.4986 58.082  2.4635 0.6128349      3.508815  
1 1 1 -16 -6  4  o 14.683  1.0311 1.6652  0.2235  1.4695  0.2393  2.9988  0.6247  12.110  0.9881 17.257  1.8100 -5.147550      2.062128  
1 1 1 -16 -6  5  o 23.248  1.4522 5.4216  0.6646  4.2082  0.9036  6.8520  0.9811  20.413  2.2133 26.083  1.8806 -5.670271      2.904405  
1 1 1 -16 -6  6  o 36.708  1.1461 13.502  0.8390  14.084  1.2438  13.015  1.1366  37.427  1.6616 35.988  1.5791 1.439075       2.292239  
1 1 1 -16 -6  7  o 34.808  1.0948 12.122  0.7604  11.422  1.0335  12.948  1.1229  33.719  1.5325 35.897  1.5640 -2.178482      2.189672  
1 1 1 -16 -6  8  o 35.776  1.1302 12.855  0.8084  12.538  1.1244  13.194  1.1630  35.320  1.5917 36.232  1.6049 -0.9118423     2.260390  
1 1 1 -16 -6  9  o 35.827  1.1497 12.691  0.8141  14.289  1.2754  11.593  1.0576  37.690  1.6919 33.963  1.5570 3.726883       2.299318  
1 1 1 -16 -6  10 o 44.802  1.3779 20.207  1.2327  20.764  1.8039  19.718  1.6885  45.373  1.9878 44.231  1.9088 1.142586       2.755858  
1 1 1 -16 -6  11 o 22.984  1.0807 5.2912  0.4957  5.6427  0.7303  4.9908  0.6751  23.688  1.5415 22.280  1.5151 1.408222       2.161379  
1 1 1 -16 -6  12 o 37.543  1.6199 14.284  1.2163  14.353  1.7209  14.216  1.7193  37.634  2.2863 37.452  2.2953 0.1821899      3.239701  
1 1 1 -16 -6  13 o 39.006  1.2268 15.336  0.9568  14.951  1.3395  15.738  1.3673  38.505  1.7394 39.508  1.7304 -1.003117      2.453513  
1 1 1 -16 -6  14 o 39.844  1.2505 16.012  0.9955  16.265  1.4462  15.784  1.3723  40.136  1.8017 39.551  1.7348 0.5848427      2.501094  
1 1 1 -16 -6  15 o 36.042  1.1664 13.111  0.8406  12.764  1.1883  13.458  1.1893  35.560  1.6708 36.524  1.6281 -0.9635773     2.332878  
1 1 1 -16 -6  16 o 34.915  1.1461 12.316  0.8001  12.025  1.1339  12.603  1.1290  34.500  1.6434 35.329  1.5979 -0.8296776     2.292143  
1 1 1 -16 -6  17 o 22.857  1.2341 0.0000  0.0000  ?       ?       5.2599  0.5642  ?       ?      22.857  1.2341 ?              ?         
1 1 1 -16 -6  18 o 36.964  1.1981 13.835  0.8851  13.189  1.2286  14.531  1.2764  36.066  1.7032 37.861  1.6856 -1.795376      2.396255  
1 1 1 -16 -6  19 f 25.880  0.9800 6.7834  0.5061  6.5712  0.7335  6.9763  0.6993  25.482  1.4392 26.279  1.3306 -0.7963505     1.960072  
1 1 1 -16 -6  20 o 14.292  2.3043 2.3768  0.6217  1.7636  1.1150  2.6535  0.7489  12.581  3.9705 16.004  2.3399 -3.422884      4.608654  
1 1 1 -16 -6  21 o 10.668  1.6983 0.0000  0.0000  ?       ?       1.1624  0.3624  ?       ?      10.668  1.6983 ?              ?         
1 1 1 -16 -6  22 o 9.7748  1.3486 1.0548  0.2624  1.7231  0.3733  0.4020  0.3689  13.021  1.4334 6.5288  2.2848 6.491915       2.697218  
1 1 1 -16 -6  23 o 5.5035  2.1965 0.0000  0.0000  ?       ?       0.1799  0.3638  ?       ?      5.5035  2.1965 ?              ?         
1 1 1 -16 -6  24 o 9.6159  1.5064 0.9669  0.2787  0.7743  0.3564  1.2699  0.4470  8.4175  2.1175 10.814  2.1431 -2.396876      3.012768  
1 1 1 -16 -6  25 o 22.941  1.0180 5.3973  0.4657  5.8402  0.6919  5.0304  0.6296  23.789  1.4542 22.092  1.4249 1.697128       2.035963  
1 1 1 -16 -6  26 o 5.7790  2.2524 0.0000  0.0000  ?       ?       0.2575  0.3753  ?       ?      5.7790  2.2524 ?              ?         
1 1 1 -16 -6  27 o 13.147  1.4552 1.8152  0.3826  1.8152  0.3826  ?       ?       13.147  1.4552 ?       ?      ?              ?         
1 1 1 -16 -6  29 o 5.8270  1.4552 0.1526  0.2553  -0.2878 0.3355  0.7584  0.3935  3.7149  1.7461 7.9391  2.3285 -4.224154      2.910469  
1 1 1 -16 -6  30 o 4.6425  1.6604 -2.2077 0.6845  -3.5878 1.3005  -1.6789 0.8050  4.8921  2.4917 4.3929  2.1954 0.4991655      3.320882  
1 1 1 -16 -6  31 o 12.584  1.6032 1.7396  0.4035  1.7396  0.4035  ?       ?       12.584  1.6032 ?       ?      ?              ?         
1 1 1 -16 -6  32 o 4.3312  2.0019 0.0000  0.0000  ?       ?       -0.1557 0.4087  ?       ?      4.3312  2.0019 ?              ?         
1 1 1 -16 -6  33 o 12.000  1.3830 1.7380  0.3175  1.7507  0.4147  1.7201  0.4934  12.352  1.6786 11.648  2.1984 0.7045231      2.765970  
1 1 1 -16 -5  1  o 20.704  1.1270 0.0000  0.0000  ?       ?       4.2981  0.4667  ?       ?      20.704  1.1270 ?              ?         
1 1 1 -16 -5  2  o 105.449 3.2268 114.529 6.7516  107.061 8.9024  124.640 10.359  101.603 4.3810 109.296 4.7388 -7.692932      6.453645  
1 1 1 -16 -5  3  o 43.935  1.3318 19.426  1.1702  19.206  1.6441  19.651  1.6659  43.684  1.8818 44.187  1.8851 -0.5028076     2.663604  
1 1 1 -16 -5  4  o 32.163  1.4291 0.0000  0.0000  ?       ?       10.382  0.9193  ?       ?      32.163  1.4291 ?              ?         
1 1 1 -16 -5  5  o 83.582  2.5197 71.102  4.2000  68.017  5.6857  74.808  6.2310  81.634  3.4824 85.531  3.6425 -3.896523      5.039386  
1 1 1 -16 -5  6  o 24.170  1.4290 5.8334  0.6815  6.1695  1.0666  5.6015  0.8859  24.743  2.1553 23.598  1.8770 1.144428       2.858048  
1 1 1 -16 -5  7  o 26.201  1.5126 6.9615  0.7872  6.3978  1.1513  7.4563  1.0787  25.184  2.2857 27.217  1.9816 -2.032894      3.025108  
1 1 1 -16 -5  8  o 39.339  1.2295 15.435  0.9629  14.336  1.2886  16.825  1.4491  37.770  1.7059 40.909  1.7711 -3.139278      2.459015  
1 1 1 -16 -5  9  o 31.349  1.0470 9.8616  0.6563  9.5589  0.9188  10.177  0.9376  30.858  1.4888 31.841  1.4724 -0.9829998     2.093920  
1 1 1 -16 -5  10 f 65.056  1.9609 42.833  2.5482  41.419  3.4977  44.432  3.7199  63.926  2.7357 66.186  2.8102 -2.259876      3.921888  
1 1 1 -16 -5  11 o 21.705  1.2658 0.0000  0.0000  ?       ?       4.7256  0.5495  ?       ?      21.705  1.2658 ?              ?         
1 1 1 -16 -5  12 o 72.765  2.2030 53.857  3.1988  51.622  4.3501  56.489  4.7203  71.154  3.0568 74.377  3.1732 -3.222969      4.406069  
1 1 1 -16 -5  13 o 35.661  1.5541 12.854  1.1076  12.642  1.5329  13.086  1.6023  35.359  2.1676 35.963  2.2276 -0.6040344     3.108196  
1 1 1 -16 -5  14 o 28.525  1.0018 8.1769  0.5712  7.8011  0.7992  8.5693  0.8167  27.854  1.4346 29.197  1.3986 -1.343092      2.003525  
1 1 1 -16 -5  15 o 28.962  1.0386 8.4515  0.6007  8.1863  0.8644  8.6991  0.8353  28.516  1.5157 29.407  1.4203 -0.8917179     2.077141  
1 1 1 -16 -5  16 o 16.525  1.3106 0.0000  0.0000  ?       ?       2.7463  0.4331  ?       ?      16.525  1.3106 ?              ?         
1 1 1 -16 -5  17 o 46.866  1.4652 22.049  1.3627  20.176  1.7952  24.595  2.0931  44.569  2.0139 49.163  2.1288 -4.594257      2.930454  
1 1 1 -16 -5  18 o 50.169  1.5745 25.579  1.5740  23.836  2.1182  27.728  2.3521  48.289  2.1932 52.048  2.2595 -3.759411      3.148900  
1 1 1 -16 -5  20 o 13.013  1.6285 0.0000  0.0000  ?       ?       1.7218  0.4239  ?       ?      13.013  1.6285 ?              ?         
1 1 1 -16 -5  21 o 16.530  2.2703 3.2412  0.7104  1.8169  1.0940  4.2800  0.9343  12.728  3.9165 20.332  2.2975 -7.604449      4.540660  
1 1 1 -16 -5  22 o 18.688  0.9622 3.5512  0.3588  3.6762  0.4967  3.4147  0.5189  19.044  1.3041 18.332  1.4151 0.7118168      1.924371  
1 1 1 -16 -5  23 o 10.731  4.0725 1.1327  1.2053  1.1327  1.2053  ?       ?       10.731  4.0725 ?       ?      ?              ?         
1 1 1 -16 -5  24 o 15.019  1.0364 2.3233  0.3088  2.4838  0.4212  2.1366  0.4541  15.610  1.3490 14.429  1.5737 1.181376       2.072782  
1 1 1 -16 -5  25 o 3.9288  1.8100 -0.2282 0.3305  -0.2282 0.3305  ?       ?       3.9288  1.8100 ?       ?      ?              ?         
1 1 1 -16 -5  26 o 27.159  1.4609 0.0000  0.0000  ?       ?       7.6310  0.7935  ?       ?      27.159  1.4609 ?              ?         
1 1 1 -16 -5  27 o 6.6952  1.5139 0.4705  0.2606  0.7632  0.3420  0.0649  0.4026  8.2295  2.0765 5.1609  2.2035 3.068589       3.027715  
1 1 1 -16 -5  28 o 3.9799  1.8031 -0.1141 0.3085  -0.1141 0.3085  ?       ?       3.9799  1.8031 ?       ?      ?              ?         
1 1 1 -16 -5  29 o 9.7484  2.2095 0.0000  0.0000  ?       ?       1.1124  0.4209  ?       ?      9.7484  2.2095 ?              ?         
1 1 1 -16 -5  30 o 16.121  2.4056 2.9100  0.7096  6.0428  1.4345  1.8951  0.8165  20.778  3.4519 11.463  3.3515 9.314361       4.811255  
1 1 1 -16 -5  31 o 4.4863  1.4256 -0.0669 0.2660  -0.1471 0.3556  0.0348  0.4006  4.1230  1.8902 4.8496  2.1347 -0.7266517     2.851269  
1 1 1 -16 -5  32 o 14.311  1.1783 2.2743  0.3251  3.1723  0.4930  1.5830  0.4325  16.970  1.4525 11.653  1.8559 5.317296       2.356680  
1 1 1 -16 -5  33 o 5.5629  1.5800 0.0448  0.3025  -0.4297 0.3843  0.8173  0.4904  3.6123  1.7462 7.5135  2.6337 -3.901181      3.159976  
1 1 1 -16 -4  1  o 77.565  2.3315 61.253  3.6139  59.788  4.9912  62.867  5.2395  76.609  3.2576 78.521  3.3364 -1.912254      4.662974  
1 1 1 -16 -4  2  o 51.805  1.5582 27.023  1.6133  26.326  2.2314  27.787  2.3353  51.110  2.1830 52.501  2.2241 -1.391121      3.116406  
1 1 1 -16 -4  3  o 22.729  0.8161 5.1229  0.3690  4.6600  0.4917  5.7194  0.5582  21.566  1.1401 23.891  1.1682 -2.324875      1.632289  
1 1 1 -16 -4  4  o 63.589  1.9067 40.767  2.4217  39.481  3.3232  42.222  3.5363  62.531  2.6573 64.647  2.7351 -2.115528      3.813366  
1 1 1 -16 -4  5  o 31.751  1.1982 10.202  0.7329  9.8024  1.1989  10.440  0.9262  31.234  1.9192 32.268  1.4351 -1.034494      2.396454  
1 1 1 -16 -4  6  o 34.032  1.1082 11.620  0.7538  11.561  1.0835  11.675  1.0494  33.946  1.5959 34.117  1.5380 -0.1706543     2.216337  
1 1 1 -16 -4  7  o 10.895  1.3813 1.1899  0.3010  1.1899  0.3010  ?       ?       10.895  1.3813 ?       ?      ?              ?         
1 1 1 -16 -4  8  o 20.365  1.5012 3.8594  0.5831  5.2772  1.0335  3.1973  0.7063  22.895  2.2571 17.835  1.9800 5.060152       3.002474  
1 1 1 -16 -4  9  o 93.842  2.8301 89.639  5.2927  85.350  7.1308  94.900  7.8979  91.407  3.9006 96.277  4.1017 -4.870796      5.660228  
1 1 1 -16 -4  10 o 14.431  1.3374 2.0882  0.3860  2.0882  0.3860  ?       ?       14.431  1.3374 ?       ?      ?              ?         
1 1 1 -16 -4  11 o 28.269  1.0094 7.6746  0.5577  6.3989  0.7041  9.8223  0.9136  25.255  1.3941 31.284  1.4602 -6.029728      2.018813  
1 1 1 -16 -4  12 f 44.702  1.3799 20.115  1.2335  19.780  1.7273  20.463  1.7622  44.323  1.9485 45.081  1.9545 -0.7582169     2.759854  
1 1 1 -16 -4  13 o 39.063  1.2617 15.355  0.9855  14.912  1.3860  15.808  1.4015  38.491  1.8003 39.636  1.7680 -1.144180      2.523333  
1 1 1 -16 -4  14 o 28.286  1.3114 8.0675  0.7413  8.1485  1.0311  7.9807  1.0666  28.438  1.8129 28.133  1.8956 0.3042488      2.622895  
1 1 1 -16 -4  15 o 44.502  1.3903 20.006  1.2370  20.147  1.7742  19.873  1.7257  44.650  1.9868 44.355  1.9453 0.2944794      2.780546  
1 1 1 -16 -4  16 o 13.668  1.5752 0.0000  0.0000  ?       ?       1.8820  0.4306  ?       ?      13.668  1.5752 ?              ?         
1 1 1 -16 -4  17 o 27.303  1.0070 7.4796  0.5485  7.8759  0.8119  7.1470  0.7438  27.961  1.4519 26.644  1.3958 1.317802       2.014018  
1 1 1 -16 -4  18 o 22.680  0.9596 4.8937  0.4228  3.9295  0.5284  6.6091  0.7048  19.750  1.3377 25.609  1.3761 -5.858360      1.919127  
1 1 1 -16 -4  19 o 13.136  1.6664 0.0000  0.0000  ?       ?       1.7486  0.4378  ?       ?      13.136  1.6664 ?              ?         
1 1 1 -16 -4  20 o 34.637  1.1614 12.167  0.8042  11.781  1.1193  12.578  1.1563  34.070  1.6427 35.203  1.6423 -1.133759      2.322834  
1 1 1 -16 -4  21 o 13.277  1.7927 1.9907  0.6741  -1.5974 1.0698  4.3534  0.8681  5.9894  2.8984 20.566  2.1106 -14.57611      3.585452  
1 1 1 -16 -4  23 o 35.231  1.2091 12.205  0.8321  10.461  1.0478  15.181  1.3689  31.995  1.6375 38.468  1.7793 -6.473028      2.418107  
1 1 1 -16 -4  25 o 24.465  1.7049 6.2090  0.8342  6.2090  0.8342  ?       ?       24.465  1.7049 ?       ?      ?              ?         
1 1 1 -16 -4  26 o 12.184  1.6366 1.5484  0.3988  1.5484  0.3988  ?       ?       12.184  1.6366 ?       ?      ?              ?         
1 1 1 -16 -4  27 o 12.031  1.3499 1.6025  0.3055  1.7963  0.4025  1.3393  0.4691  13.126  1.5333 10.936  2.2222 2.190671       2.699818  
1 1 1 -16 -4  28 o 10.218  1.4224 1.1770  0.2776  1.1989  0.3553  1.1426  0.4448  10.566  1.6812 9.8695  2.2949 0.6968307      2.844779  
1 1 1 -16 -4  30 o 11.059  1.4325 1.3009  0.3019  0.6834  0.3811  2.3404  0.4945  7.5045  2.3121 14.613  1.6918 -7.108931      2.864955  
1 1 1 -16 -4  31 o 5.1050  2.4574 0.0000  0.0000  ?       ?       -0.6160 0.7390  ?       ?      5.1050  2.4574 ?              ?         
1 1 1 -16 -4  33 o 8.0052  2.5072 0.0000  0.0000  ?       ?       0.8973  0.4457  ?       ?      8.0052  2.5072 ?              ?         
1 1 1 -16 -3  1  o 10.395  0.8423 1.0657  0.1714  0.7909  0.2283  1.4201  0.2593  8.8831  1.2852 11.907  1.0890 -3.023674      1.684515  
1 1 1 -16 -3  2  o 10.078  1.2840 0.0000  0.0000  ?       ?       1.0179  0.2588  ?       ?      10.078  1.2840 ?              ?         
1 1 1 -16 -3  3  o 51.237  1.5546 26.108  1.5814  24.118  2.0877  28.786  2.4222  48.981  2.1312 53.494  2.2640 -4.513145      3.109292  
1 1 1 -16 -3  4  o 58.744  1.7643 34.354  2.0551  31.923  2.7014  37.694  3.1665  56.320  2.3982 61.168  2.5884 -4.847126      3.528599  
1 1 1 -16 -3  5  o 45.876  1.9637 0.0000  0.0000  ?       ?       21.135  1.8018  ?       ?      45.876  1.9637 ?              ?         
1 1 1 -16 -3  6  o 35.278  1.1314 12.433  0.7966  11.765  1.0843  13.216  1.1742  34.254  1.5828 36.302  1.6173 -2.047428      2.262885  
1 1 1 -16 -3  7  o 51.320  1.5534 26.462  1.5935  26.876  2.2995  26.079  2.2103  51.703  2.2237 50.938  2.1696 0.7652283      3.106821  
1 1 1 -16 -3  8  o 59.651  2.5448 35.839  3.0360  35.839  3.0360  ?       ?       59.651  2.5448 ?       ?      ?              ?         
1 1 1 -16 -3  9  o 46.415  2.0830 21.480  1.9196  19.484  2.5349  24.163  2.9391  43.929  2.8852 48.901  3.0052 -4.971775      4.165994  
1 1 1 -16 -3  10 o 62.230  1.8738 38.922  2.3260  37.217  3.1539  40.954  3.4440  60.753  2.5957 63.707  2.7030 -2.954430      3.747510  
1 1 1 -16 -3  11 o 47.164  1.4552 22.358  1.3711  22.740  1.9937  22.016  1.8887  47.540  2.0968 46.788  2.0184 0.7526283      2.910419  
1 1 1 -16 -3  12 o 52.932  1.6126 28.212  1.7048  29.017  2.4894  27.500  2.3394  53.635  2.3207 52.229  2.2395 1.405205       3.225101  
1 1 1 -16 -3  14 o 33.613  1.5132 11.251  1.0091  12.602  1.5523  10.262  1.3280  35.329  2.1969 31.897  2.0817 3.432245       3.026462  
1 1 1 -16 -3  15 o 9.8352  1.6412 0.9117  0.3133  0.6090  0.3861  1.4950  0.5359  7.7168  2.3173 11.954  2.3247 -4.236865      3.282397  
1 1 1 -16 -3  16 o 35.224  1.1720 12.472  0.8237  12.928  1.2145  12.083  1.1210  35.813  1.6956 34.636  1.6183 1.176895       2.343908  
1 1 1 -16 -3  17 o 32.110  1.1061 10.371  0.7096  9.8329  0.9810  10.962  1.0278  31.237  1.5703 32.983  1.5581 -1.746065      2.212105  
1 1 1 -16 -3  18 o 43.063  1.3733 18.779  1.1819  18.032  1.6339  19.599  1.7117  42.167  1.9374 43.959  1.9469 -1.791573      2.746625  
1 1 1 -16 -3  19 o 25.191  1.0320 6.1864  0.5095  7.5655  0.8280  5.3463  0.6463  27.363  1.5131 23.019  1.4039 4.343964       2.064030  
1 1 1 -16 -3  20 o 45.893  1.4564 21.491  1.3355  21.834  1.9363  21.181  1.8444  46.225  2.0945 45.561  2.0242 0.6637650      2.912735  
1 1 1 -16 -3  21 o 21.970  1.0278 4.8636  0.4502  5.3032  0.6685  4.4986  0.6091  22.872  1.4615 21.068  1.4455 1.803379       2.055596  
1 1 1 -16 -3  22 o 15.036  2.3646 2.7315  0.6911  1.6362  1.1690  3.3199  0.8568  12.206  4.0762 17.867  2.3977 -5.661125      4.729112  
1 1 1 -16 -3  23 o 27.710  1.0596 7.8050  0.5868  7.4252  0.8145  8.2149  0.8462  27.007  1.5079 28.413  1.4891 -1.406094      2.119275  
1 1 1 -16 -3  24 o 35.067  1.2515 12.629  0.8759  11.602  1.2035  13.786  1.2773  33.541  1.7940 36.592  1.7453 -3.051247      2.502901  
1 1 1 -16 -3  25 o 18.063  1.5728 2.9194  0.4614  2.5830  0.5084  4.4881  1.0980  15.825  1.6064 20.300  2.7045 -4.475289      3.145603  
1 1 1 -16 -3  26 o 16.440  1.2296 2.8112  0.3960  2.7350  0.5086  2.9286  0.6312  16.229  1.5670 16.651  1.8954 -0.4224377     2.459291  
1 1 1 -16 -3  27 o 23.078  1.0454 5.5218  0.4817  5.1133  0.6730  5.9511  0.6899  22.181  1.5170 23.975  1.4388 -1.793825      2.090806  
1 1 1 -16 -3  28 o 2.9463  1.4702 -0.8760 0.3542  -0.8760 0.3542  ?       ?       2.9463  1.4702 ?       ?      ?              ?         
1 1 1 -16 -3  29 o 9.3100  1.6000 1.0296  0.2966  1.1661  0.4061  0.8735  0.4343  10.084  2.0842 8.5359  2.4281 1.548182       3.199931  
1 1 1 -16 -3  30 o 14.484  1.5996 0.0000  0.0000  ?       ?       2.2777  0.4634  ?       ?      14.484  1.5996 ?              ?         
1 1 1 -16 -3  31 o 4.7815  1.6971 -1.6440 0.6411  -2.7745 1.2513  -1.2416 0.7465  5.0764  2.5653 4.4865  2.2225 0.5899153      3.394103  
1 1 1 -16 -3  32 o 8.4077  1.5343 0.8240  0.3070  0.2082  0.4124  1.5904  0.4600  5.3462  2.2540 11.469  2.0821 -6.123190      3.068500  
1 1 1 -16 -3  33 o 8.1913  2.3909 0.9045  0.4159  0.9045  0.4159  ?       ?       8.1913  2.3909 ?       ?      ?              ?         
1 1 1 -16 -2  1  o 54.655  1.6403 30.054  1.7930  29.927  2.5348  30.182  2.5367  54.538  2.3239 54.772  2.3157 -0.2333527     3.280675  
1 1 1 -16 -2  2  o 121.975 3.6899 152.608 8.9786  146.513 12.186  159.846 13.279  119.394 5.1033 124.555 5.3307 -5.161079      7.379748  
1 1 1 -16 -2  3  o 130.064 3.9422 174.086 10.234  167.773 13.950  181.446 15.061  127.594 5.4664 132.534 5.6818 -4.940002      7.884494  
1 1 1 -16 -2  4  f 68.675  2.0531 47.550  2.8198  47.051  3.9575  48.064  4.0187  68.310  2.8967 69.039  2.9105 -0.7289047     4.106284  
1 1 1 -16 -2  5  o 48.166  1.8230 23.740  1.6759  21.985  2.7697  24.753  2.1050  46.689  2.9661 49.644  2.1201 -2.955536      3.645939  
1 1 1 -16 -2  6  o 61.735  1.8521 38.241  2.2815  36.621  3.1009  40.152  3.3687  60.323  2.5703 63.148  2.6673 -2.825657      3.704167  
1 1 1 -16 -2  7  o 80.462  2.4070 65.096  3.8562  61.690  5.1674  69.377  5.7932  78.126  3.3071 82.798  3.4984 -4.672493      4.814074  
1 1 1 -16 -2  8  o 66.172  2.4371 44.197  3.0352  43.979  3.7084  44.639  5.2828  66.057  2.8070 66.287  3.9848 -0.2304993     4.874205  
1 1 1 -16 -2  9  o 66.666  2.0018 44.727  2.6652  43.268  3.6527  46.388  3.8974  65.514  2.7877 67.818  2.8734 -2.303459      4.003503  
1 1 1 -16 -2  10 o 92.732  4.0141 89.021  7.4445  88.343  10.472  89.715  10.585  92.380  5.6680 93.084  5.6857 -0.7044067     8.028288  
1 1 1 -16 -2  11 o 79.459  2.3923 63.744  3.7906  60.927  5.1282  67.137  5.6280  77.555  3.3062 81.363  3.4586 -3.807755      4.784619  
1 1 1 -16 -2  12 o 59.843  1.8114 36.132  2.1679  36.061  3.0738  36.201  3.0582  59.783  2.5708 59.903  2.5526 -0.1200333     3.622816  
1 1 1 -16 -2  13 o 41.561  1.3166 17.359  1.0941  16.890  1.5244  17.858  1.5712  40.982  1.8598 42.140  1.8642 -1.157604      2.633281  
1 1 1 -16 -2  14 o 29.151  1.4792 0.0000  0.0000  ?       ?       8.5316  0.8624  ?       ?      29.151  1.4792 ?              ?         
1 1 1 -16 -2  15 o 35.580  1.6000 12.567  1.1209  11.577  1.4417  14.078  1.7822  33.863  2.1287 37.296  2.3892 -3.432957      3.199996  
1 1 1 -16 -2  16 o 23.516  1.0074 5.5564  0.4736  5.6300  0.6826  5.4881  0.6575  23.664  1.4423 23.367  1.4068 0.2970810      2.014830  
1 1 1 -16 -2  17 o 65.765  2.0096 44.234  2.6416  43.104  3.6572  45.466  3.8197  64.901  2.8175 66.629  2.8664 -1.728203      4.019265  
1 1 1 -16 -2  18 o 28.554  1.1070 8.2312  0.6315  7.9710  0.9040  8.4792  0.8825  28.106  1.6082 29.002  1.5215 -0.8958092     2.213914  
1 1 1 -16 -2  19 o 56.270  1.7492 32.180  1.9558  29.936  2.5925  35.143  2.9793  54.058  2.3979 58.482  2.5472 -4.423374      3.498342  
1 1 1 -16 -2  20 o 7.5881  2.3283 0.5934  0.3870  0.5934  0.3870  ?       ?       7.5881  2.3283 ?       ?      ?              ?         
1 1 1 -16 -2  21 f 14.352  1.1728 2.0977  0.3338  2.1185  0.4458  2.0712  0.5038  14.450  1.5425 14.255  1.7670 0.1944532      2.345519  
1 1 1 -16 -2  22 o 26.384  1.8066 7.0307  0.9087  8.0525  1.5797  6.5253  1.1109  27.631  2.8586 25.137  2.2098 2.493866       3.613142  
1 1 1 -16 -2  23 o 7.5617  2.3951 0.5947  0.4055  0.5947  0.4055  ?       ?       7.5617  2.3951 ?       ?      ?              ?         
1 1 1 -16 -2  25 o 16.089  1.3206 2.5210  0.3946  2.2567  0.4677  3.1747  0.7355  14.808  1.5791 17.369  2.1171 -2.561074      2.641185  
1 1 1 -16 -2  26 o 26.008  1.3814 7.1550  0.7166  7.8484  1.0270  6.4970  1.0004  27.287  1.8819 24.729  2.0228 2.558386       2.762824  
1 1 1 -16 -2  27 o 6.2806  1.3602 0.1670  0.2948  0.9020  0.3660  -1.1892 0.4972  9.0203  2.0715 3.5408  1.7633 5.479467       2.720326  
1 1 1 -16 -2  28 o 10.499  1.9500 1.2363  0.3941  1.2363  0.3941  ?       ?       10.499  1.9500 ?       ?      ?              ?         
1 1 1 -16 -2  29 o 7.0566  2.2645 0.5745  0.3616  0.5745  0.3616  ?       ?       7.0566  2.2645 ?       ?      ?              ?         
1 1 1 -16 -2  30 f 3.4956  1.7361 0.0000  0.0000  ?       ?       -0.9631 0.4660  ?       ?      3.4956  1.7361 ?              ?         
1 1 1 -16 -2  31 o 10.497  2.4087 1.9108  0.6780  0.7142  1.3836  2.2889  0.7777  8.1057  3.7213 12.887  3.0592 -4.781788      4.817309  
1 1 1 -16 -2  32 o 7.3931  1.4594 0.3220  0.3359  1.5475  0.4937  -0.7348 0.4585  11.128  2.2964 3.6581  1.8017 7.470057       2.918828  
1 1 1 -16 -2  33 o 6.7708  1.5900 0.4711  0.3139  1.1046  0.4464  -0.1485 0.4415  9.0818  2.4152 4.4597  2.0687 4.622132       3.180065  
1 1 1 -16 -1  1  o 54.201  2.2899 29.605  2.4767  28.504  3.3691  30.900  3.6531  53.119  3.1713 55.283  3.3040 -2.163837      4.579726  
1 1 1 -16 -1  2  o 124.008 3.7437 157.626 9.2723  152.773 12.718  163.132 13.547  122.024 5.2112 125.991 5.3763 -3.966568      7.487401  
1 1 1 -16 -1  3  o 68.172  2.0362 46.741  2.7726  45.259  3.8037  48.421  4.0499  67.029  2.8374 69.315  2.9214 -2.286560      4.072464  
1 1 1 -16 -1  4  o 89.551  2.6730 80.731  4.7656  76.533  6.3826  86.020  7.1640  86.968  3.6695 92.134  3.8878 -5.166382      5.346076  
1 1 1 -16 -1  5  o 32.309  1.0917 10.467  0.7050  10.121  1.0026  10.806  0.9915  31.779  1.5775 32.840  1.5097 -1.061207      2.183468  
1 1 1 -16 -1  6  o 45.925  1.4180 21.105  1.3003  20.123  1.7790  22.232  1.9054  44.782  1.9863 47.068  2.0241 -2.285255      2.835925  
1 1 1 -16 -1  7  o 79.840  2.3865 64.378  3.8105  63.762  5.3491  65.012  5.4296  79.455  3.3661 80.226  3.3839 -0.7705841     4.773048  
1 1 1 -16 -1  8  o 104.241 3.1255 110.092 6.4927  104.937 8.7466  116.420 9.6897  101.582 4.3052 106.900 4.5321 -5.317337      6.250988  
1 1 1 -16 -1  9  o 25.653  1.0397 6.5776  0.5327  6.2118  0.7325  6.9885  0.7763  24.898  1.4709 26.408  1.4698 -1.510649      2.079381  
1 1 1 -16 -1  10 o 32.910  1.6833 10.789  1.0881  11.432  1.7297  10.367  1.3998  33.699  2.5664 32.121  2.1789 1.578262       3.366641  
1 1 1 -16 -1  11 o 85.334  3.6818 74.926  6.2812  76.048  9.0360  73.877  8.7375  85.928  5.2579 84.740  5.1554 1.187408       7.363700  
1 1 1 -16 -1  12 o 56.535  1.7276 32.185  1.9532  31.649  2.7431  32.736  2.7819  56.057  2.4467 57.013  2.4397 -0.9556808     3.455243  
1 1 1 -16 -1  13 o 48.349  1.4990 23.520  1.4489  23.745  2.0837  23.309  2.0160  48.569  2.1451 48.129  2.0944 0.4401474      2.997967  
1 1 1 -16 -1  14 o 20.971  1.0835 3.9629  0.4305  6.2631  0.7634  2.8903  0.5213  24.976  1.5283 16.966  1.5363 8.009642       2.166995  
1 1 1 -16 -1  15 o 9.2405  1.7942 0.9259  0.3896  1.4127  0.4948  0.1314  0.6321  11.644  2.2049 6.8373  2.8311 4.806379       3.588403  
1 1 1 -16 -1  16 o 46.598  2.0365 21.778  1.8721  20.073  2.4204  24.316  2.9536  44.412  2.7249 48.783  3.0273 -4.370674      4.073045  
1 1 1 -16 -1  17 o 29.162  1.0727 8.5611  0.6255  8.4749  0.8911  8.6448  0.8784  29.015  1.5355 29.309  1.4984 -0.2940788     2.145472  
1 1 1 -16 -1  18 o 22.021  1.0322 4.8829  0.4546  4.9360  0.6465  4.8310  0.6393  22.139  1.4600 21.903  1.4595 0.2367325      2.064401  
1 1 1 -16 -1  19 o 27.984  1.0881 7.8921  0.6076  8.0916  0.8943  7.7210  0.8280  28.304  1.5798 27.663  1.4967 0.6415920      2.176186  
1 1 1 -16 -1  20 o 25.867  1.4819 0.0000  0.0000  ?       ?       6.7613  0.7666  ?       ?      25.867  1.4819 ?              ?         
1 1 1 -16 -1  21 o 43.338  1.4072 19.202  1.2184  19.497  1.7686  18.936  1.6810  43.636  2.0266 43.040  1.9528 0.5956345      2.814363  
1 1 1 -16 -1  22 o 19.242  2.1428 3.7583  0.5837  4.3236  1.4877  3.6555  0.6345  19.541  3.9449 18.944  1.6748 0.5967846      4.285666  
1 1 1 -16 -1  23 o 49.930  1.6228 25.875  1.6167  24.441  2.1954  27.575  2.3896  48.450  2.2656 51.410  2.3240 -2.959545      3.245621  
1 1 1 -16 -1  24 f 9.8998  2.5900 0.0000  0.0000  ?       ?       1.0794  0.5187  ?       ?      9.8998  2.5900 ?              ?         
1 1 1 -16 -1  25 o 13.149  1.3371 1.7335  0.4875  4.9433  0.6930  -1.4095 0.6858  21.926  1.5804 4.3728  2.1573 17.55275       2.674288  
1 1 1 -16 -1  26 o 7.2332  1.9308 0.4128  0.3630  0.2599  0.4393  0.7417  0.6444  6.0810  2.4179 8.3855  3.0110 -2.304500      3.861679  
1 1 1 -16 -1  27 o 18.100  1.1431 3.3784  0.4115  2.9877  0.5501  3.8745  0.6199  16.922  1.6254 19.279  1.6078 -2.356941      2.286224  
1 1 1 -16 -1  28 o 13.928  1.6577 2.0737  0.4618  2.0737  0.4618  ?       ?       13.928  1.6577 ?       ?      ?              ?         
1 1 1 -16 -1  29 o 5.1304  1.5424 -0.0601 0.3183  0.3758  0.4155  -0.6796 0.4953  6.2168  2.3818 4.0441  1.9603 2.172700       3.084760  
1 1 1 -16 -1  30 o 19.955  1.1256 4.2659  0.4462  4.7970  0.6810  3.8663  0.5906  21.001  1.6214 18.909  1.5618 2.091974       2.251249  
1 1 1 -16 -1  31 o 9.8048  2.6436 -0.5354 0.6805  4.9319  1.6700  -1.6241 0.7452  15.433  4.8573 4.1769  2.0884 11.25593       5.287212  
1 1 1 -16 -1  32 o 9.9002  1.2413 0.6784  0.3581  -0.8296 0.4603  2.9896  0.5698  3.5553  1.7573 16.245  1.7538 -12.68980      2.482665  
1 1 1 -16 -1  33 o 8.7025  1.7329 1.0497  0.3415  1.4630  0.4762  0.6125  0.4899  10.632  2.3044 6.7731  2.5887 3.858821       3.465761  
1 1 1 -16 0   1  o 35.570  1.3310 12.872  0.9266  11.715  1.4296  13.710  1.2169  34.158  2.0927 36.982  1.6453 -2.823605      2.661969  
1 1 1 -16 0   2  o 37.723  1.6317 14.142  1.2201  13.223  1.6023  15.410  1.8822  36.288  2.2077 39.158  2.4034 -2.870281      3.263444  
1 1 1 -16 0   3  o 103.149 3.0838 107.820 6.3523  104.419 8.7002  111.703 9.2964  101.436 4.2885 104.862 4.4327 -3.425842      6.167672  
1 1 1 -16 0   4  o 42.986  1.3406 18.519  1.1522  18.061  1.6069  19.003  1.6530  42.440  1.8931 43.532  1.8987 -1.091839      2.681211  
1 1 1 -16 0   5  o 123.254 3.6991 154.498 9.0920  147.970 12.306  162.344 13.492  120.456 5.1081 126.051 5.3518 -5.595757      7.398229  
1 1 1 -16 0   6  o 67.725  2.0250 46.015  2.7369  44.162  3.7244  48.190  4.0353  66.255  2.8106 69.194  2.9159 -2.939499      4.049986  
1 1 1 -16 0   7  o 110.417 3.3079 123.979 7.3028  122.264 10.179  125.797 10.483  109.646 4.6417 111.189 4.7141 -1.543571      6.615798  
1 1 1 -16 0   8  o 62.875  1.8877 39.766  2.3737  39.733  3.3636  39.799  3.3504  62.848  2.6760 62.901  2.6632 -0.5348587E-01 3.775372  
1 1 1 -16 0   9  o 36.739  1.2059 13.533  0.8858  13.514  1.2696  13.551  1.2364  36.713  1.7291 36.766  1.6814 -0.5284882E-01 2.411819  
1 1 1 -16 0   10 o 44.345  1.3995 19.739  1.2407  19.698  1.7776  19.778  1.7325  44.297  2.0065 44.393  1.9514 -0.9540558E-01 2.798907  
1 1 1 -16 0   11 o 50.216  2.2323 25.459  2.2382  25.720  3.2675  25.228  3.0722  50.446  3.2386 49.987  3.0730 0.4585342      4.464548  
1 1 1 -16 0   12 o 64.240  1.9444 41.609  2.4978  41.958  3.5659  41.274  3.4998  64.501  2.7643 63.979  2.7352 0.5219803      3.888734  
1 1 1 -16 0   13 o 36.710  1.2230 13.529  0.8979  13.393  1.2688  13.664  1.2708  36.526  1.7369 36.895  1.7221 -0.3694344     2.445913  
1 1 1 -16 0   14 o 24.281  1.0566 5.8458  0.5100  6.7199  0.7708  5.1653  0.6801  25.877  1.4894 22.686  1.4989 3.190357       2.113101  
1 1 1 -16 0   15 o 6.5050  2.6029 0.0000  0.0000  ?       ?       0.2123  0.5124  ?       ?      6.5050  2.6029 ?              ?         
1 1 1 -16 0   16 o 61.940  2.6928 39.591  3.3342  39.016  4.6301  40.210  4.8052  61.495  3.7646 62.385  3.8513 -0.8892746     5.385599  
1 1 1 -16 0   17 o 27.415  1.4951 0.0000  0.0000  ?       ?       7.5619  0.8198  ?       ?      27.415  1.4951 ?              ?         
1 1 1 -16 0   18 o 20.354  1.5533 0.0000  0.0000  ?       ?       4.1746  0.6323  ?       ?      20.354  1.5533 ?              ?         
1 1 1 -16 0   19 o 56.636  1.7725 32.862  2.0074  32.680  2.8589  33.038  2.8192  56.468  2.5315 56.803  2.4815 -0.3357010     3.544901  
1 1 1 -16 0   20 o 27.005  1.1015 7.3728  0.5938  7.4395  0.8685  7.3142  0.8136  27.110  1.6018 26.899  1.5123 0.2116585      2.202905  
1 1 1 -16 0   21 o 39.370  1.3193 15.790  1.0370  16.020  1.5165  15.587  1.4213  39.620  1.9138 39.119  1.8166 0.5006371      2.638663  
1 1 1 -16 0   22 o 57.016  2.1972 35.103  2.4433  31.602  3.7709  37.635  3.2076  54.085  3.4861 59.946  2.6754 -5.860901      4.394380  
1 1 1 -16 0   23 o 23.523  2.4691 6.3259  1.0235  2.9222  1.3949  10.295  1.5063  15.676  4.3152 31.370  2.4008 -15.69439      4.938105  
1 1 1 -16 0   25 o 7.5198  1.6339 0.1352  0.3601  -0.6616 0.4629  1.3562  0.5730  4.0176  1.9366 11.022  2.6320 -7.004357      3.267726  
1 1 1 -16 0   26 o 22.903  1.4353 5.4794  0.6467  7.0287  0.9762  4.2679  0.8633  25.832  1.8896 19.974  2.1610 5.857843       2.870572  
1 1 1 -16 0   27 o 20.210  1.5809 0.0000  0.0000  ?       ?       4.2519  0.6390  ?       ?      20.210  1.5809 ?              ?         
1 1 1 -16 0   28 o 16.776  1.7379 0.0000  0.0000  ?       ?       3.0280  0.5831  ?       ?      16.776  1.7379 ?              ?         
1 1 1 -16 0   29 o 7.1897  2.6031 0.0000  0.0000  ?       ?       0.5827  0.4825  ?       ?      7.1897  2.6031 ?              ?         
1 1 1 -16 0   30 o 7.4159  1.6851 0.5893  0.3410  1.1563  0.4743  -0.0176 0.4907  9.6537  2.4513 5.1781  2.3128 4.475549       3.370122  
1 1 1 -16 0   31 o 10.734  2.8004 0.8899  0.6534  4.8302  1.6636  0.1710  0.7105  15.199  4.8553 6.2678  2.7917 8.931394       5.600716  
1 1 1 -16 0   33 o 4.1339  2.0009 0.0000  0.0000  ?       ?       -0.5144 0.5108  ?       ?      4.1339  2.0009 ?              ?         
1 1 1 -16 1   1  o 62.540  1.8731 39.251  2.3392  37.879  3.2012  40.823  3.4265  61.375  2.6079 63.704  2.6894 -2.329105      3.746222  
1 1 1 -16 1   2  o 54.485  2.3168 28.659  2.4395  25.373  3.0174  34.861  4.1453  50.202  3.0053 58.769  3.5268 -8.567173      4.633533  
1 1 1 -16 1   3  o 41.700  1.6055 16.846  1.2236  16.024  1.4436  18.943  2.3058  39.984  1.8052 43.416  2.6554 -3.432102      3.210920  
1 1 1 -16 1   4  o 100.980 3.6954 104.427 7.0951  101.897 11.981  105.794 8.8053  99.740  6.0060 102.220 4.3070 -2.479820      7.390717  
1 1 1 -16 1   5  o 84.071  2.5042 71.269  4.2107  71.123  5.9499  71.415  5.9597  83.985  3.5423 84.158  3.5408 -0.1728363     5.008488  
1 1 1 -16 1   6  o 120.398 3.6073 147.374 8.6806  144.141 12.017  150.901 12.552  119.040 5.0476 121.756 5.1547 -2.715233      7.214568  
1 1 1 -16 1   7  o 102.621 3.7681 108.140 7.3627  109.881 9.1599  104.963 12.376  104.117 4.3989 101.126 6.1192 2.990952       7.536198  
1 1 1 -16 1   8  o 27.727  1.0630 7.4621  0.5794  9.0943  0.9293  6.4236  0.7412  30.130  1.5421 25.324  1.4634 4.805313       2.125942  
1 1 1 -16 1   9  o 36.146  1.2244 13.057  0.8806  13.476  1.3232  12.724  1.1797  36.661  1.8046 35.631  1.6555 1.029930       2.448901  
1 1 1 -16 1   10 o 61.119  1.8468 37.453  2.2519  35.819  3.0573  39.391  3.3296  59.674  2.5617 62.564  2.6609 -2.890167      3.693612  
1 1 1 -16 1   11 o 36.842  1.8097 12.650  1.2526  16.676  2.2977  10.948  1.4942  40.678  2.8243 33.005  2.2635 7.672855       3.619409  
1 1 1 -16 1   12 o 84.901  2.5491 73.079  4.3283  72.548  6.0824  73.623  6.1605  84.592  3.5951 85.211  3.6149 -0.6181793     5.098264  
1 1 1 -16 1   13 o 37.216  1.2466 13.877  0.9270  13.285  1.2786  14.534  1.3460  36.380  1.7572 38.051  1.7687 -1.670864      2.493205  
1 1 1 -16 1   14 o 36.020  1.2319 13.036  0.8870  12.992  1.2727  13.077  1.2370  35.958  1.7697 36.082  1.7141 -0.1237488     2.463721  
1 1 1 -16 1   15 f 53.327  1.6543 28.652  1.7620  27.484  2.4157  29.980  2.5757  52.174  2.3150 54.480  2.3639 -2.306602      3.308664  
1 1 1 -16 1   16 o 70.034  3.0582 50.522  4.2493  47.270  5.6007  54.934  6.5229  67.513  4.1479 72.555  4.4951 -5.042114      6.116416  
1 1 1 -16 1   17 o 8.4153  1.8822 0.7052  0.3497  0.6685  0.4531  0.7592  0.5498  8.1205  2.5249 8.7101  2.7921 -0.5895386     3.764421  
1 1 1 -16 1   18 o 29.604  1.1248 8.8334  0.6660  8.7900  0.9448  8.8762  0.9389  29.531  1.5997 29.678  1.5818 -0.1470051     2.249667  
1 1 1 -16 1   19 o 20.943  1.1310 4.3461  0.4654  5.6750  0.7082  3.3359  0.6174  23.721  1.4927 18.164  1.6995 5.557129       2.261967  
1 1 1 -16 1   20 o 59.253  1.8550 36.236  2.1977  35.440  3.0651  37.079  3.1527  58.589  2.6158 59.917  2.6309 -1.328541      3.709939  
1 1 1 -16 1   21 o 33.960  1.2212 11.577  0.8208  12.726  1.2756  10.765  1.0723  35.355  1.8040 32.565  1.6464 2.789497       2.442336  
1 1 1 -16 1   22 o 38.642  1.8245 0.0000  0.0000  ?       ?       15.261  1.4100  ?       ?      38.642  1.8245 ?              ?         
1 1 1 -16 1   23 o 5.9538  2.0848 -2.0992 0.7474  -1.3675 1.3925  -2.3953 0.8859  7.3603  3.4951 4.5472  2.2736 2.813147       4.169530  
1 1 1 -16 1   24 o 5.6798  2.3698 0.1026  0.4482  0.1026  0.4482  ?       ?       5.6798  2.3698 ?       ?      ?              ?         
1 1 1 -16 1   25 o 11.181  2.2611 1.3629  0.4879  1.3629  0.4879  ?       ?       11.181  2.2611 ?       ?      ?              ?         
1 1 1 -16 1   26 o 7.8625  1.8144 0.6121  0.4182  1.1650  0.5066  -0.5714 0.7412  10.134  2.5094 5.5910  2.6212 4.543077       3.628774  
1 1 1 -16 1   27 o 24.399  1.6114 0.0000  0.0000  ?       ?       6.2090  0.7863  ?       ?      24.399  1.6114 ?              ?         
1 1 1 -16 1   28 o 5.5617  1.6821 0.0165  0.3406  -0.2564 0.4495  0.3843  0.5218  4.5337  2.0971 6.5898  2.6306 -2.056052      3.364166  
1 1 1 -16 1   29 o 6.9792  2.6785 0.0000  0.0000  ?       ?       0.5070  0.5262  ?       ?      6.9792  2.6785 ?              ?         
1 1 1 -16 1   30 o 8.3932  2.4701 0.8785  0.4421  0.8785  0.4421  ?       ?       8.3932  2.4701 ?       ?      ?              ?         
1 1 1 -16 1   31 o 12.629  1.7849 2.4406  0.4050  2.9504  0.4764  1.1118  0.7691  16.545  1.4397 8.7129  3.2666 7.832537       3.569820  
1 1 1 -16 1   32 o 11.813  1.4241 1.7038  0.2693  1.7422  0.3084  1.5806  0.5525  12.773  1.2070 10.852  2.5799 1.921341       2.848244  
1 1 1 -16 1   33 o 7.7387  2.7592 0.0000  0.0000  ?       ?       0.8984  0.5403  ?       ?      7.7387  2.7592 ?              ?         
1 1 1 -16 2   1  o 63.706  1.9077 40.758  2.4285  41.746  3.5240  39.865  3.3513  64.436  2.7345 62.976  2.6608 1.459335       3.815368  
1 1 1 -16 2   2  o 42.213  1.5958 17.341  1.2352  19.226  2.3074  16.584  1.4624  43.746  2.6373 40.680  1.7974 3.065872       3.191559  
1 1 1 -16 2   3  o 123.725 5.3209 158.492 13.164  160.389 18.830  156.678 18.411  124.425 7.5669 123.025 7.4826 1.400551       10.64178  
1 1 1 -16 2   4  o 124.970 5.2812 0.0000  0.0000  ?       ?       158.841 13.200  ?       ?      124.970 5.2812 ?              ?         
1 1 1 -16 2   5  o 94.147  2.8035 89.483  5.2788  88.987  7.4412  89.986  7.4898  93.885  3.9629 94.410  3.9666 -0.5250626     5.607066  
1 1 1 -16 2   6  o 56.451  1.7196 31.985  1.9414  31.741  2.7505  32.227  2.7405  56.235  2.4456 56.666  2.4181 -0.4315720     3.439192  
1 1 1 -16 2   7  o 154.002 6.5860 243.824 20.285  243.824 20.285  ?       ?       154.002 6.5860 ?       ?      ?              ?         
1 1 1 -16 2   8  o 39.020  1.2845 15.257  1.0022  14.837  1.4065  15.690  1.4284  38.474  1.8279 39.565  1.8052 -1.091579      2.568990  
1 1 1 -16 2   9  o 74.002  2.2224 55.107  3.2861  53.523  4.5284  56.868  4.7759  72.887  3.1064 75.117  3.1790 -2.229530      4.444761  
1 1 1 -16 2   10 o 52.624  1.6225 27.781  1.7054  28.523  2.4885  27.124  2.3418  53.281  2.3352 51.967  2.2532 1.314285       3.244995  
1 1 1 -16 2   11 o 61.257  2.6770 38.037  3.2778  38.008  4.7140  38.064  4.5608  61.220  3.8501 61.294  3.7204 -0.7369614E-01 5.353920  
1 1 1 -16 2   12 o 65.791  1.9959 43.468  2.6173  45.698  3.8990  41.639  3.5310  67.306  2.8965 64.275  2.7468 3.030624       3.991797  
1 1 1 -16 2   13 o 40.971  1.3560 16.863  1.1108  16.445  1.5741  17.277  1.5678  40.462  1.9451 41.479  1.8898 -1.016521      2.712016  
1 1 1 -16 2   14 o 45.047  1.4435 20.413  1.2997  20.515  1.8732  20.318  1.8047  45.151  2.0744 44.942  2.0078 0.2086945      2.886930  
1 1 1 -16 2   15 o 46.672  1.4987 21.879  1.3964  20.572  1.9078  23.388  2.0495  45.178  2.1114 48.167  2.1275 -2.989799      2.997420  
1 1 1 -16 2   16 o 40.595  1.8484 16.718  1.5000  17.370  2.1323  16.079  2.1105  41.387  2.5761 39.803  2.6513 1.583889       3.696705  
1 1 1 -16 2   17 o 55.605  1.7313 31.252  1.9189  29.544  2.5875  33.340  2.8604  53.943  2.3984 57.267  2.4974 -3.324696      3.462575  
1 1 1 -16 2   18 o 36.941  1.2695 13.774  0.9375  13.217  1.3087  14.362  1.3436  36.171  1.8090 37.711  1.7815 -1.540207      2.538929  
1 1 1 -16 2   19 o 59.716  1.8638 36.495  2.2215  34.846  3.0257  38.423  3.2720  58.281  2.5958 61.152  2.6753 -2.870335      3.727686  
1 1 1 -16 2   20 o 27.457  1.1507 7.4505  0.6237  8.8639  0.9825  6.4964  0.8072  29.579  1.6608 25.336  1.5931 4.243401       2.301338  
1 1 1 -16 2   22 f 16.086  2.5146 3.3993  0.6202  1.8790  1.5708  3.6801  0.6751  13.187  4.7045 18.986  1.7778 -5.799113      5.029196  
1 1 1 -16 2   23 f 27.965  2.2094 8.7858  1.1666  6.0114  1.7168  11.166  1.5902  23.281  3.6871 32.648  2.4353 -9.366390      4.418812  
1 1 1 -16 2   24 o 7.9371  2.9575 0.0000  0.0000  ?       ?       0.5667  0.6285  ?       ?      7.9371  2.9575 ?              ?         
1 1 1 -16 2   26 o 9.9809  2.1865 0.9582  0.4585  0.6094  0.5423  1.8322  0.8584  7.7033  2.7627 12.258  3.3898 -4.555167      4.372994  
1 1 1 -16 2   27 o 17.058  1.8875 0.0000  0.0000  ?       ?       3.0857  0.6439  ?       ?      17.058  1.8875 ?              ?         
1 1 1 -16 2   28 o 14.159  1.4173 2.2175  0.3999  2.3602  0.5582  2.0670  0.5733  14.696  1.8991 13.622  2.1043 1.074416       2.834531  
1 1 1 -16 2   29 o 10.090  1.1122 0.1146  0.2224  -0.3676 0.2388  3.2640  0.6103  2.8154  1.3637 17.365  1.7573 -14.54927      2.224313  
1 1 1 -16 2   30 o 10.946  1.4770 1.8521  0.2985  2.3970  0.3522  0.4638  0.5622  15.143  1.1629 6.7480  2.7154 8.395133       2.953975  
1 1 1 -16 2   31 o 13.925  1.8504 2.8194  0.4277  3.2425  0.5021  1.7007  0.8165  17.332  1.4484 10.519  3.4056 6.812469       3.700802  
1 1 1 -16 2   32 o 8.7575  1.5191 1.0891  0.2730  1.2790  0.3210  0.5932  0.5187  10.747  1.4934 6.7680  2.6460 3.978929       3.038285  
1 1 1 -16 3   1  o 25.377  1.0036 6.1998  0.4984  7.7355  0.8140  5.2786  0.6304  27.793  1.4644 22.961  1.3728 4.832327       2.007233  
1 1 1 -16 3   2  o 101.680 3.0302 104.535 6.1610  105.589 8.8162  103.529 8.6132  102.173 4.3144 101.187 4.2561 0.9863205      6.060350  
1 1 1 -16 3   3  o 59.713  2.5313 35.736  3.0097  34.014  4.0355  37.895  4.5180  58.114  3.4721 61.312  3.6844 -3.198101      5.062657  
1 1 1 -16 3   4  o 67.179  2.4794 46.071  3.1869  43.252  5.2586  47.708  4.0066  65.457  4.0169 68.900  2.9075 -3.443466      4.958710  
1 1 1 -16 3   5  o 92.466  2.7544 86.261  5.0937  86.365  7.2223  86.158  7.1851  92.520  3.9031 92.412  3.8875 0.1075439      5.508827  
1 1 1 -16 3   6  o 110.515 3.2986 123.603 7.2857  120.819 10.076  126.654 10.547  109.228 4.6123 111.802 4.7169 -2.574554      6.597186  
1 1 1 -16 3   7  o 79.929  2.9395 64.408  4.4156  64.098  5.3872  65.043  7.7080  79.781  3.3763 80.077  4.8129 -0.2967758     5.879015  
1 1 1 -16 3   8  o 81.631  2.4413 67.157  3.9852  67.782  5.6949  66.558  5.5787  81.999  3.4725 81.264  3.4324 0.7359619      4.882619  
1 1 1 -16 3   9  o 58.166  1.7711 33.974  2.0592  34.508  2.9711  33.479  2.8566  58.603  2.5349 57.729  2.4741 0.8736687      3.542190  
1 1 1 -16 3   10 o 35.432  1.2401 12.529  0.8734  13.084  1.3213  12.099  1.1639  36.121  1.8290 34.742  1.6751 1.379173       2.480138  
1 1 1 -16 3   11 o 41.174  2.0076 17.101  1.6492  15.668  2.3235  18.556  2.3413  39.422  2.9470 42.927  2.7271 -3.505024      4.015195  
1 1 1 -16 3   12 o 61.267  1.8764 37.704  2.2934  39.251  3.3897  36.398  3.1145  62.412  2.7156 60.122  2.5902 2.290344       3.752803  
1 1 1 -16 3   13 o 32.419  1.7338 10.547  1.1241  10.547  1.1241  ?       ?       32.419  1.7338 ?       ?      ?              ?         
1 1 1 -16 3   14 o 32.033  1.1942 10.271  0.7625  10.683  1.1340  9.9315  1.0302  32.613  1.7385 31.452  1.6376 1.160635       2.388379  
1 1 1 -16 3   15 o 34.873  1.2330 12.228  0.8598  11.877  1.2124  12.583  1.2195  34.368  1.7638 35.379  1.7235 -1.010914      2.466050  
1 1 1 -16 3   16 o 82.445  3.6482 71.820  6.0123  70.610  8.3422  73.127  8.6729  81.773  5.1008 83.116  5.2174 -1.343079      7.296496  
1 1 1 -16 3   17 o 23.878  1.1617 5.5836  0.5466  7.0881  0.8537  4.5386  0.7115  26.531  1.6089 21.224  1.6762 5.307446       2.323410  
1 1 1 -16 3   18 o 60.786  1.8851 37.648  2.2866  35.905  3.1089  39.701  3.3750  59.281  2.6222 62.291  2.7090 -3.010098      3.770211  
1 1 1 -16 3   19 o 84.172  2.6351 74.700  4.4360  74.616  6.2792  74.784  6.2678  84.118  3.7324 84.226  3.7208 -0.1077576     5.270225  
1 1 1 -16 3   20 o 28.111  1.6405 0.0000  0.0000  ?       ?       8.0037  0.9223  ?       ?      28.111  1.6405 ?              ?         
1 1 1 -16 3   21 o 54.018  1.7395 30.202  1.8787  29.257  2.6224  31.198  2.6926  53.145  2.4672 54.891  2.4527 -1.745785      3.478911  
1 1 1 -16 3   22 o 4.6737  1.5853 -0.8080 0.4242  -0.8662 0.5878  -0.7447 0.6128  4.5166  2.1784 4.8307  2.3039 -0.3141775     3.170680  
1 1 1 -16 3   23 o 38.764  2.7129 0.0000  0.0000  ?       ?       15.910  2.1033  ?       ?      38.764  2.7129 ?              ?         
1 1 1 -16 3   24 o 16.919  1.7158 2.7568  0.5232  2.4419  0.6057  3.6822  1.0383  15.340  1.9743 18.497  2.8067 -3.157406      3.431551  
1 1 1 -16 3   25 o 11.660  1.7684 1.4460  0.4094  1.0214  0.5401  2.0196  0.6278  9.5382  2.7060 13.783  2.2775 -4.244577      3.536846  
1 1 1 -16 3   26 o 9.7264  2.2667 0.9655  0.4694  0.7463  0.5505  1.5498  0.8988  8.2451  2.7971 11.208  3.5676 -2.962542      4.533381  
1 1 1 -16 3   27 o 21.612  1.0749 4.9641  0.4365  5.1890  0.5410  4.5446  0.7389  22.489  1.2028 20.735  1.7818 1.753901       2.149807  
1 1 1 -16 3   29 o 18.377  1.1029 3.7931  0.3778  4.3633  0.4831  2.8954  0.6062  20.500  1.1783 16.254  1.8646 4.245255       2.205735  
1 1 1 -16 3   30 o 21.031  1.0694 4.8963  0.4285  5.3386  0.5484  4.2031  0.6866  22.552  1.2159 19.511  1.7596 3.041019       2.138883  
1 1 1 -16 3   31 o 6.3367  1.9298 0.1265  0.3204  -0.0161 0.3464  0.9730  0.8439  4.4204  1.9606 8.2530  3.3245 -3.832596      3.859591  
1 1 1 -16 3   32 o 8.7385  2.8432 0.0000  0.0000  ?       ?       1.0977  0.5688  ?       ?      8.7385  2.8432 ?              ?         
1 1 1 -16 3   33 o 5.2463  2.0537 0.2871  0.3127  0.2871  0.3127  ?       ?       5.2463  2.0537 ?       ?      ?              ?         
1 1 1 -16 4   1  f 93.098  2.7752 87.503  5.1670  87.873  7.3550  87.142  7.2603  93.289  3.9421 92.908  3.9073 0.3811874      5.550360  
1 1 1 -16 4   2  o 66.767  2.0049 44.774  2.6762  45.392  3.8481  44.195  3.7245  67.210  2.8627 66.324  2.8078 0.8859482      4.009833  
1 1 1 -16 4   3  o 106.215 4.5267 115.129 9.5913  120.695 14.191  110.449 13.013  108.517 6.5388 103.914 6.2617 4.603447       9.053377  
1 1 1 -16 4   4  o 101.336 3.0181 103.744 6.1151  105.114 8.7703  102.447 8.5309  101.979 4.3000 100.693 4.2361 1.286530       6.036113  
1 1 1 -16 4   5  o 70.004  2.1036 49.016  2.9351  46.491  3.9570  52.105  4.3764  68.017  2.9089 71.991  3.0395 -3.974052      4.207157  
1 1 1 -16 4   6  o 66.111  1.9949 43.911  2.6375  43.905  3.7516  43.917  3.7089  66.105  2.8376 66.117  2.8048 -0.1268768E-01 3.989830  
1 1 1 -16 4   7  o 32.095  1.4606 9.6804  0.8523  8.8743  0.9955  11.892  1.6491  29.764  1.6724 34.425  2.3952 -4.660156      2.921250  
1 1 1 -16 4   8  o 46.780  1.4784 21.781  1.3768  20.280  1.8423  23.679  2.0721  44.971  2.0483 48.589  2.1323 -3.617744      2.956730  
1 1 1 -16 4   9  o 9.0335  2.0115 0.8109  0.4053  0.8439  0.5579  0.7739  0.5899  9.1479  2.7932 8.9191  2.8954 0.2287512      4.023078  
1 1 1 -16 4   10 o 48.023  1.5134 23.102  1.4518  22.150  1.9947  24.175  2.1171  46.974  2.1232 49.072  2.1571 -2.097603      3.026731  
1 1 1 -16 4   11 o 67.235  2.9227 45.267  3.8795  50.029  6.0961  42.025  5.0295  70.107  4.3477 64.364  3.9071 5.743011       5.845309  
1 1 1 -16 4   12 o 30.642  1.7779 9.4204  1.0895  9.4204  1.0895  ?       ?       30.642  1.7779 ?       ?      ?              ?         
1 1 1 -16 4   13 o 38.808  1.3269 14.897  1.0218  13.273  1.3474  17.096  1.5677  36.358  1.8530 41.259  1.8998 -4.901314      2.653823  
1 1 1 -16 4   14 o 23.346  1.1892 5.4708  0.5542  5.0205  0.7732  5.9465  0.7948  22.356  1.7292 24.336  1.6329 -1.980440      2.378357  
1 1 1 -16 4   15 o 29.563  1.2106 8.7682  0.7143  9.0537  1.0503  8.5225  0.9744  30.006  1.7502 29.119  1.6732 0.8866329      2.421297  
1 1 1 -16 4   16 o 42.908  1.9550 18.711  1.6742  18.516  2.2897  18.935  2.4542  42.689  2.6818 43.127  2.8454 -0.4381447     3.909998  
1 1 1 -16 4   17 o 39.445  1.3569 15.654  1.0658  16.373  1.5966  15.075  1.4313  40.245  1.9836 38.644  1.8519 1.601181       2.713739  
1 1 1 -16 4   18 o 44.637  1.4753 20.140  1.3148  18.968  1.7974  21.489  1.9283  43.248  2.0780 46.027  2.0947 -2.778614      2.950598  
1 1 1 -16 4   19 o 18.816  1.7505 3.5847  0.6587  3.5847  0.6587  ?       ?       18.816  1.7505 ?       ?      ?              ?         
1 1 1 -16 4   20 o 78.461  2.4877 65.014  3.8951  62.159  5.2976  68.373  5.7467  76.671  3.4547 80.251  3.5805 -3.580032      4.975410  
1 1 1 -16 4   21 o 5.2189  2.4275 0.0000  0.0000  ?       ?       -0.5092 0.6133  ?       ?      5.2189  2.4275 ?              ?         
1 1 1 -16 4   22 o 30.935  2.1416 10.176  1.2449  10.133  2.1533  10.198  1.5256  30.565  3.5225 31.306  2.4367 -0.7411957     4.283174  
1 1 1 -16 4   24 o 31.705  1.1687 10.278  0.7244  10.118  0.9284  10.526  1.1581  31.476  1.4748 31.934  1.8133 -0.4577427     2.337331  
1 1 1 -16 4   25 o 29.397  1.1112 8.9730  0.6466  9.4026  0.8688  8.4396  0.9681  30.266  1.4353 28.528  1.6968 1.737566       2.222417  
1 1 1 -16 4   26 o 24.326  1.5654 6.3300  0.7508  6.0598  0.9754  6.7229  1.1763  23.824  2.0471 24.828  2.3689 -1.004416      3.130871  
1 1 1 -16 4   27 o 12.623  1.2451 1.2676  0.2545  1.0174  0.2781  2.5559  0.6312  9.8935  1.4055 15.352  2.0556 -5.458856      2.490150  
1 1 1 -16 4   28 o 14.155  2.1583 0.0000  0.0000  ?       ?       2.2699  0.6110  ?       ?      14.155  2.1583 ?              ?         
1 1 1 -16 4   29 o 8.5748  1.5868 0.8104  0.2619  0.8104  0.2619  ?       ?       8.5748  1.5868 ?       ?      ?              ?         
1 1 1 -16 4   30 o 6.6228  1.8747 0.5083  0.2595  0.5083  0.2595  ?       ?       6.6228  1.8747 ?       ?      ?              ?         
1 1 1 -16 4   31 o 13.026  2.5855 0.0000  0.0000  ?       ?       2.1657  0.6496  ?       ?      13.026  2.5855 ?              ?         
1 1 1 -16 4   32 o 13.315  1.5068 2.4358  0.3331  3.1106  0.4166  1.2391  0.5548  17.122  1.2165 9.5079  2.7571 7.613685       3.013551  
1 1 1 -16 4   33 o 8.1568  3.3048 0.0000  0.0000  ?       ?       1.1973  0.8407  ?       ?      8.1568  3.3048 ?              ?         
1 1 1 -16 5   1  f 123.825 3.7055 155.896 9.1767  156.024 12.989  155.769 12.966  123.875 5.2428 123.775 5.2379 0.9922028E-01  7.410990  
1 1 1 -16 5   2  o 38.614  1.4878 14.956  1.0972  14.926  1.8492  14.973  1.3631  38.569  2.3972 38.660  1.7629 -0.9149933E-01 2.975664  
1 1 1 -16 5   3  o 102.590 4.3665 107.547 8.9567  106.254 12.489  108.916 12.852  101.974 6.1236 103.207 6.2264 -1.232445      8.733072  
1 1 1 -16 5   4  o 60.026  1.8211 36.152  2.1857  35.390  3.0498  36.958  3.1339  59.376  2.5682 60.676  2.5825 -1.299728      3.642143  
1 1 1 -16 5   5  o 114.862 3.4320 133.737 7.8839  134.122 11.204  133.360 11.096  115.020 4.8704 114.704 4.8367 0.3165665      6.864021  
1 1 1 -16 5   6  o 161.235 4.8683 267.143 15.694  270.971 22.516  263.526 21.888  162.325 6.9354 160.144 6.8337 2.181046       9.736511  
1 1 1 -16 5   7  o 137.565 4.1319 193.170 11.365  195.690 16.294  190.782 15.861  138.418 5.8856 136.712 5.8009 1.705841       8.263835  
1 1 1 -16 5   8  o 69.381  2.0992 48.387  2.9117  47.101  4.0474  49.767  4.1919  68.428  2.9574 70.335  2.9800 -1.906578      4.198383  
1 1 1 -16 5   9  o 62.154  1.8937 38.845  2.3539  38.835  3.3466  38.854  3.3115  62.145  2.6925 62.163  2.6635 -0.1825714E-01 3.787356  
1 1 1 -16 5   10 o 93.697  2.8147 88.982  5.2735  89.885  7.5464  88.120  7.3723  94.152  4.0075 93.241  3.9534 0.9114075      5.629330  
1 1 1 -16 5   11 o 77.966  3.3832 62.090  5.2698  63.066  7.6564  61.211  7.2643  78.516  4.8757 77.417  4.6917 1.099182       6.766419  
1 1 1 -16 5   12 o 38.693  1.9184 15.031  1.4846  15.031  1.4846  ?       ?       38.693  1.9184 ?       ?      ?              ?         
1 1 1 -16 5   13 o 34.726  1.7663 0.0000  0.0000  ?       ?       12.106  1.2267  ?       ?      34.726  1.7663 ?              ?         
1 1 1 -16 5   14 o 48.095  1.5530 23.181  1.4871  24.641  2.2342  22.020  1.9927  49.436  2.2596 46.755  2.1310 2.681160       3.106010  
1 1 1 -16 5   15 o 44.987  1.4855 20.347  1.3321  21.109  1.9804  19.716  1.8002  45.743  2.1646 44.231  2.0350 1.512489       2.971011  
1 1 1 -16 5   16 o 33.732  1.7237 11.476  1.1572  13.199  1.6999  9.9880  1.5797  36.094  2.3548 31.369  2.5179 4.725027       3.447440  
1 1 1 -16 5   17 o 52.253  1.6750 27.748  1.7497  27.546  2.5060  27.940  2.4441  52.054  2.4071 52.453  2.3299 -0.3985100     3.350003  
1 1 1 -16 5   18 o 41.509  1.4224 17.469  1.1801  16.650  1.6568  18.313  1.6814  40.512  2.0448 42.507  1.9778 -1.994396      2.844841  
1 1 1 -16 5   19 o 81.790  2.5812 70.752  4.2218  70.966  6.0215  70.546  5.9209  81.879  3.6771 81.701  3.6235 0.1778793      5.162445  
1 1 1 -16 5   20 o 40.258  1.3254 16.470  1.0655  17.796  1.5310  15.225  1.4837  41.843  1.8295 38.672  1.9183 3.170952       2.650819  
1 1 1 -16 5   21 o 19.182  1.1123 3.5102  0.3745  3.2837  0.4297  4.2259  0.7638  18.038  1.1912 20.326  1.8789 -2.287596      2.224661  
1 1 1 -16 5   22 o 21.870  1.5496 5.2544  0.6135  5.8161  0.7525  4.1412  1.0593  23.901  1.5742 19.840  2.6697 4.061337       3.099205  
1 1 1 -16 5   23 f 24.707  1.1290 6.4326  0.5390  7.7146  0.7305  4.9002  0.7987  27.576  1.3245 21.837  1.8287 5.739176       2.257972  
1 1 1 -16 5   24 o 33.262  1.4935 11.997  0.9234  12.952  1.1461  10.230  1.5587  35.521  1.6132 31.003  2.5138 4.518711       2.986943  
1 1 1 -16 5   25 o 37.957  1.3267 14.837  0.9981  17.535  1.5354  12.862  1.3134  40.891  1.8774 35.023  1.8751 5.867855       2.653407  
1 1 1 -16 5   26 o 20.819  1.9473 4.6003  0.8108  4.6003  0.8108  ?       ?       20.819  1.9473 ?       ?      ?              ?         
1 1 1 -16 5   27 o 23.256  1.0818 5.7256  0.4788  5.7832  0.5956  5.6205  0.8051  23.615  1.2611 22.897  1.7581 0.7174416      2.163596  
1 1 1 -16 5   28 o 7.9906  1.7238 0.5482  0.2399  0.4108  0.2619  1.2663  0.5986  6.0634  1.9252 9.9178  2.8600 -3.854373      3.447647  
1 1 1 -16 5   29 o 10.816  2.6728 0.0000  0.0000  ?       ?       1.4864  0.5756  ?       ?      10.816  2.6728 ?              ?         
1 1 1 -16 5   30 o 12.707  1.6606 2.5933  0.4623  3.8177  0.5708  0.2599  0.7880  18.764  1.5210 6.6500  2.9524 12.11399       3.321155  
1 1 1 -16 5   31 o 4.8657  1.4038 0.0930  0.2606  0.3894  0.2921  -1.0638 0.5770  5.8332  2.0337 3.8983  1.9355 1.934899       2.807504  
1 1 1 -16 5   32 o 11.658  1.6014 1.8319  0.3286  2.0309  0.3954  1.3873  0.5911  13.572  1.4565 9.7448  2.8525 3.827297       3.202812  
1 1 1 -16 6   1  o 109.803 3.2790 122.128 7.1998  123.479 10.294  120.834 10.073  110.390 4.6627 109.216 4.6116 1.173225       6.558062  
1 1 1 -16 6   2  o 55.448  2.0934 29.521  2.0897  34.095  4.0622  27.875  2.4369  58.182  3.4909 52.714  2.3115 5.467751       4.186808  
1 1 1 -16 6   3  o 45.530  2.0088 20.823  1.8277  20.726  2.5309  20.928  2.6422  45.423  2.7859 45.636  2.8949 -0.2122765     4.017661  
1 1 1 -16 6   4  o 117.823 3.5226 140.823 8.3006  139.879 11.678  141.786 11.801  117.428 4.9724 118.219 4.9910 -0.7914429     7.045199  
1 1 1 -16 6   5  o 164.023 4.9571 276.791 16.261  275.706 22.913  277.893 23.081  163.707 6.9982 164.339 7.0225 -0.6318665     9.914137  
1 1 1 -16 6   6  o 33.230  1.2398 10.792  0.8089  12.466  1.3033  9.7433  1.0316  35.270  1.8476 31.189  1.6539 4.081873       2.479672  
1 1 1 -16 6   7  o 105.956 3.1665 113.713 6.7102  113.432 9.4781  113.994 9.5012  105.825 4.4782 106.087 4.4780 -0.2619781     6.332997  
1 1 1 -16 6   8  o 107.882 3.2326 118.126 6.9747  117.934 9.8582  118.318 9.8694  107.794 4.5727 107.970 4.5704 -0.1760406     6.465176  
1 1 1 -16 6   9  o 118.339 3.5599 142.892 8.4240  144.270 12.048  141.575 11.783  118.881 5.0672 117.796 5.0015 1.084618       7.119840  
1 1 1 -16 6   10 o 60.291  1.8537 36.515  2.2329  35.274  3.0724  37.903  3.2507  59.211  2.5944 61.371  2.6484 -2.159580      3.707449  
1 1 1 -16 6   11 o 57.202  2.5753 33.125  2.9356  33.530  4.3518  32.788  3.9766  57.492  3.7847 56.912  3.4937 0.5800781      5.150687  
1 1 1 -16 6   12 o 40.501  1.9215 0.0000  0.0000  ?       ?       16.472  1.5565  ?       ?      40.501  1.9215 ?              ?         
1 1 1 -16 6   13 o 27.828  1.2340 7.5154  0.6751  9.4258  1.0787  6.2855  0.8655  30.637  1.7604 25.020  1.7296 5.616875       2.467945  
1 1 1 -16 6   15 o 11.784  2.4272 1.4813  0.5901  1.6160  0.7094  1.1787  1.0633  12.364  2.9133 11.203  3.8829 1.160303       4.854326  
1 1 1 -16 6   16 o 91.360  2.8063 86.790  5.1262  88.354  7.3586  85.316  7.1452  92.138  3.9932 90.583  3.9440 1.554718       5.612605  
1 1 1 -16 6   17 o 11.239  1.1913 1.2686  0.2678  1.2686  0.2678  ?       ?       11.239  1.1913 ?       ?      ?              ?         
1 1 1 -16 6   18 o 59.363  1.8319 36.121  2.1747  36.454  3.0666  35.784  3.0846  59.649  2.5705 59.076  2.6107 0.5728416      3.663765  
1 1 1 -16 6   19 o 34.316  1.1857 11.972  0.8084  12.340  1.0931  11.527  1.2010  34.930  1.5647 33.703  1.7818 1.226822       2.371318  
1 1 1 -16 6   20 o 22.129  1.0812 4.9813  0.4471  5.0247  0.5444  4.8914  0.7833  22.327  1.2192 21.930  1.7860 0.3970718      2.162476  
1 1 1 -16 6   21 o 20.940  1.4317 4.5576  0.5819  3.2796  0.8116  5.9093  0.8347  17.807  2.2789 24.072  1.7337 -6.264414      2.863449  
1 1 1 -16 6   22 f 23.027  1.4205 4.8227  0.5408  4.3768  0.6014  6.7084  1.2368  20.748  1.4492 25.306  2.4437 -4.558231      2.841075  
1 1 1 -16 6   23 o 8.6722  1.6689 0.8787  0.2494  0.9458  0.2676  0.4373  0.6864  9.6400  1.3882 7.7045  3.0354 1.935462       3.337775  
1 1 1 -16 6   24 f 35.230  1.2494 12.892  0.8770  13.757  1.2199  11.967  1.2616  36.521  1.6701 33.938  1.8586 2.583035       2.498758  
1 1 1 -16 6   25 o 18.733  1.9162 4.0161  0.6735  4.9319  0.9310  3.0109  0.9754  21.458  2.1694 16.007  3.1593 5.451328       3.832398  
1 1 1 -16 6   26 o 18.843  1.2146 3.6376  0.4577  3.6376  0.4577  ?       ?       18.843  1.2146 ?       ?      ?              ?         
1 1 1 -16 6   29 o 10.524  1.5694 1.1989  0.3303  1.1989  0.3303  ?       ?       10.524  1.5694 ?       ?      ?              ?         
1 1 1 -16 6   30 o 12.644  1.9698 2.2432  0.4074  2.3405  0.4541  1.8411  0.9230  14.650  1.5497 10.639  3.6219 4.010866       3.939502  
1 1 1 -16 6   31 o 8.3059  1.5624 1.0078  0.2943  1.2157  0.3399  0.3861  0.5877  10.381  1.6374 6.2313  2.6615 4.149280       3.124815  
1 1 1 -16 6   32 o 5.9842  2.2079 0.4405  0.3486  0.4405  0.3486  ?       ?       5.9842  2.2079 ?       ?      ?              ?         
1 1 1 -16 7   1  o 102.177 3.0422 105.542 6.2135  107.833 8.9643  103.424 8.6203  103.232 4.3418 101.121 4.2623 2.110519       6.084317  
1 1 1 -16 7   2  o 109.518 4.6797 122.868 10.234  127.391 14.990  118.920 14.006  111.353 6.7309 107.683 6.5033 3.670609       9.359320  
1 1 1 -16 7   3  o 98.658  3.6482 97.246  6.6335  103.107 12.142  94.753  7.9198  100.455 6.0436 96.860  4.0883 3.594772       7.296483  
1 1 1 -16 7   4  o 97.296  2.8950 95.424  5.6254  98.992  8.2263  92.290  7.7097  98.986  4.1553 95.605  4.0321 3.380997       5.790000  
1 1 1 -16 7   5  o 117.057 3.4941 138.998 8.1776  141.416 11.748  136.724 11.390  118.033 4.9768 116.082 4.9059 1.950180       6.988296  
1 1 1 -16 7   6  o 106.303 3.9398 113.488 7.7167  110.791 9.2170  119.808 14.111  104.612 4.4054 107.995 6.5330 -3.383896      7.879544  
1 1 1 -16 7   7  o 143.121 4.3172 209.143 12.310  199.271 16.561  221.334 18.403  139.463 5.9374 146.779 6.2691 -7.316162      8.634469  
1 1 1 -16 7   8  o 65.966  1.9817 43.756  2.6137  44.834  3.7538  42.742  3.6413  66.753  2.8117 65.180  2.7933 1.572800       3.963338  
1 1 1 -16 7   9  o 38.843  1.2631 14.997  0.9688  14.346  1.2611  15.934  1.5132  37.831  1.6667 39.855  1.8983 -2.024014      2.526203  
1 1 1 -16 7   10 o 154.466 7.0209 261.206 21.688  263.335 30.900  259.139 30.448  155.037 9.9653 153.895 9.8925 1.142166       14.04172  
1 1 1 -16 7   11 f 104.319 3.1398 111.095 6.5506  111.842 9.3079  110.362 9.2206  104.663 4.4466 103.975 4.4341 0.6888428      6.279605  
1 1 1 -16 7   12 o 39.819  1.3026 15.895  1.0297  15.712  1.3717  16.131  1.5586  39.566  1.7335 40.072  1.9448 -0.5058899     2.605237  
1 1 1 -16 7   13 o 59.307  1.8108 35.353  2.1375  33.841  2.8619  37.261  3.2145  57.901  2.4714 60.714  2.6472 -2.813560      3.621536  
1 1 1 -16 7   14 o 51.516  1.5948 26.738  1.6417  28.137  2.3797  25.468  2.2677  52.800  2.2535 50.232  2.2573 2.567268       3.189620  
1 1 1 -16 7   15 o 76.972  3.4039 62.302  5.2394  63.244  7.4845  61.396  7.3369  77.532  4.8267 76.411  4.8009 1.120667       6.807819  
1 1 1 -16 7   16 o 51.290  1.6012 26.459  1.6347  29.000  2.4627  24.457  2.1857  53.461  2.3033 49.119  2.2249 4.341820       3.202379  
1 1 1 -16 7   17 o 35.670  1.2285 12.411  0.8614  15.786  1.3715  10.213  1.1070  39.538  1.7344 31.801  1.7404 7.736959       2.457079  
1 1 1 -16 7   18 o 54.184  1.6845 30.035  1.8250  30.230  2.5573  29.832  2.6051  54.379  2.3514 53.988  2.4126 0.3905792      3.368961  
1 1 1 -16 7   19 o 37.062  1.6531 13.916  1.2253  13.916  1.2253  ?       ?       37.062  1.6531 ?       ?      ?              ?         
1 1 1 -16 7   20 o 52.126  1.6454 28.068  1.7139  27.918  2.3729  28.230  2.4781  52.014  2.2811 52.238  2.3719 -0.2241020     3.290787  
1 1 1 -16 7   21 o 20.149  2.5447 0.0000  0.0000  ?       ?       4.2372  1.0254  ?       ?      20.149  2.5447 ?              ?         
1 1 1 -16 7   22 o 19.357  1.3931 4.3477  0.4715  5.6612  0.6090  2.3827  0.7449  23.638  1.2882 15.075  2.4704 8.562849       2.786143  
1 1 1 -16 7   24 o 25.685  1.3271 6.7433  0.6818  6.7433  0.6818  ?       ?       25.685  1.3271 ?       ?      ?              ?         
1 1 1 -16 7   25 o 9.7045  2.4351 1.0689  0.5790  0.9988  0.7295  1.1884  0.9520  9.3346  3.2180 10.074  3.6556 -0.7399235     4.870193  
1 1 1 -16 7   26 o 13.825  1.6228 2.8401  0.3769  3.8960  0.4611  0.7161  0.6540  19.482  1.1834 8.1680  3.0221 11.31371       3.245572  
1 1 1 -16 7   27 o 15.341  1.4415 2.8926  0.3724  3.4232  0.4624  1.9139  0.6281  18.100  1.2775 12.583  2.5845 5.516513       2.882963  
1 1 1 -16 7   28 o 3.8116  1.7425 -0.1512 0.2998  -0.1512 0.2998  ?       ?       3.8116  1.7425 ?       ?      ?              ?         
1 1 1 -16 7   29 o 17.086  1.3056 3.0887  0.4461  3.0887  0.4461  ?       ?       17.086  1.3056 ?       ?      ?              ?         
1 1 1 -16 7   30 o 13.542  1.3625 1.9647  0.3690  1.9647  0.3690  ?       ?       13.542  1.3625 ?       ?      ?              ?         
1 1 1 -16 7   32 o 6.1981  1.9532 0.2716  0.5284  0.6680  0.6533  -0.4787 0.8988  6.9394  2.8760 5.4568  2.6437 1.482575       3.906483  
1 1 1 -16 8   1  o 94.132  3.4748 89.198  6.0889  92.377  10.884  87.750  7.3461  95.073  5.7238 93.190  3.9415 1.882584       6.949595  
1 1 1 -16 8   2  o 18.979  1.9599 3.9792  0.6649  5.3692  0.8988  2.2985  0.9883  23.143  1.9417 14.814  3.4050 8.329279       3.919736  
1 1 1 -16 8   3  o 46.018  2.0615 0.0000  0.0000  ?       ?       21.233  1.8973  ?       ?      46.018  2.0615 ?              ?         
1 1 1 -16 8   4  o 93.044  2.7745 87.423  5.1629  87.612  7.2991  87.233  7.3038  93.146  3.9181 92.942  3.9292 0.2042236      5.548930  
1 1 1 -16 8   5  o 90.473  2.6996 81.883  4.8504  88.900  7.4087  76.620  6.4168  93.803  3.9490 87.142  3.6818 6.661179       5.399144  
1 1 1 -16 8   6  o 93.566  3.4570 88.182  6.0047  86.769  7.2282  91.328  10.787  92.651  3.9007 94.480  5.7085 -1.828438      6.913936  
1 1 1 -16 8   7  o 77.537  2.3234 60.532  3.5993  62.641  5.2366  58.643  4.9554  78.809  3.3224 76.266  3.2488 2.542168       4.646799  
1 1 1 -16 8   8  f 35.285  1.2056 12.500  0.8490  13.433  1.2000  11.564  1.2013  36.609  1.6389 33.961  1.7687 2.648327       2.411242  
1 1 1 -16 8   9  o 47.843  1.5063 22.962  1.4404  24.004  2.0743  21.992  2.0018  48.890  2.1214 46.795  2.1389 2.094643       3.012499  
1 1 1 -16 8   10 o 95.242  4.1134 91.261  7.6569  82.373  9.6734  106.173 12.529  89.423  5.4087 101.061 6.1989 -11.63805      8.226834  
1 1 1 -16 8   11 o 82.088  2.4717 67.989  4.0414  64.799  5.4301  71.951  6.0511  79.972  3.3950 84.204  3.5931 -4.231949      4.943314  
1 1 1 -16 8   12 o 45.772  1.4455 21.071  1.3199  21.049  1.8032  21.096  1.9371  45.756  1.9705 45.788  2.1153 -0.3154755E-01 2.890916  
1 1 1 -16 8   13 o 77.135  2.3369 60.539  3.6002  59.159  4.9422  62.101  5.2551  76.226  3.2418 78.044  3.3668 -1.817574      4.673770  
1 1 1 -16 8   14 o 36.621  1.8457 13.620  1.3483  14.675  1.9016  12.554  1.9121  38.071  2.4974 35.171  2.7183 2.899788       3.691370  
1 1 1 -16 8   15 o 45.221  1.4835 19.560  1.2999  25.495  2.1975  16.366  1.6122  50.190  2.1892 40.252  2.0026 9.937931       2.966966  
1 1 1 -16 8   16 o 14.458  1.2446 1.3504  0.2733  1.0182  0.2928  3.5990  0.7616  10.059  1.4552 18.858  2.0194 -8.798620      2.489131  
1 1 1 -16 8   17 o 43.639  1.4192 19.337  1.2347  19.515  1.6849  19.130  1.8146  43.884  1.9197 43.395  2.0908 0.4884644      2.838399  
1 1 1 -16 8   18 o 35.028  1.2418 12.346  0.8540  11.958  1.0995  12.935  1.3559  34.382  1.5990 35.675  1.9003 -1.293343      2.483555  
1 1 1 -16 8   19 o 53.199  1.6749 29.102  1.7817  29.920  2.5374  28.306  2.5022  53.947  2.3518 52.451  2.3853 1.495735       3.349740  
1 1 1 -16 8   20 o 25.042  1.3374 6.3446  0.6698  6.3446  0.6698  ?       ?       25.042  1.3374 ?       ?      ?              ?         
1 1 1 -16 8   21 o 47.055  2.1814 23.735  2.0521  24.704  2.9286  22.800  2.8762  48.036  3.0484 46.074  3.1212 1.961727       4.362869  
1 1 1 -16 8   22 o 32.884  1.1764 10.466  0.7301  9.3716  0.8781  12.918  1.3144  30.343  1.4469 35.424  1.8552 -5.081350      2.352770  
1 1 1 -16 8   23 o 7.5841  2.0529 -0.6643 0.3010  -0.8803 0.3137  1.8403  1.0682  2.7034  1.3517 12.465  3.8770 -9.761472      4.105874  
1 1 1 -16 8   24 o 23.796  1.7752 6.0772  0.8240  8.0921  1.2384  4.4769  1.1037  27.477  2.2535 20.115  2.7434 7.361807       3.550316  
1 1 1 -16 8   25 o 32.534  1.2250 10.738  0.7834  13.873  1.2356  8.6302  1.0130  36.408  1.6969 28.661  1.7672 7.746403       2.449989  
1 1 1 -16 8   26 o 13.778  1.3257 1.9780  0.3653  1.9780  0.3653  ?       ?       13.778  1.3257 ?       ?      ?              ?         
1 1 1 -16 8   27 o 8.6692  2.9590 0.0000  0.0000  ?       ?       0.9617  0.6161  ?       ?      8.6692  2.9590 ?              ?         
1 1 1 -16 8   28 o 20.477  1.3000 4.4254  0.5324  4.4254  0.5324  ?       ?       20.477  1.3000 ?       ?      ?              ?         
1 1 1 -16 8   29 o 15.209  1.6847 2.5253  0.4042  2.3276  0.4509  3.3336  0.9117  14.635  1.5406 15.783  2.9965 -1.148401      3.369343  
1 1 1 -16 8   30 o 6.5396  2.7852 0.0000  0.0000  ?       ?       0.4111  0.6404  ?       ?      6.5396  2.7852 ?              ?         
1 1 1 -16 8   31 o 5.7607  2.6099 0.0000  0.0000  ?       ?       0.1294  0.6463  ?       ?      5.7607  2.6099 ?              ?         
1 1 1 -16 9   1  o 32.801  1.6722 10.841  1.0904  11.190  1.4780  10.424  1.6152  33.391  2.2132 32.210  2.5072 1.180382       3.344346  
1 1 1 -16 9   2  o 116.407 3.4850 137.610 8.1021  142.513 11.846  133.301 11.106  118.320 5.0059 114.494 4.8500 3.826019       6.970058  
1 1 1 -16 9   3  o 49.332  1.8389 24.453  1.7415  24.454  2.9020  24.452  2.1771  49.299  2.9433 49.364  2.2052 -0.6444168E-01 3.677713  
1 1 1 -16 9   4  o 31.921  1.7717 0.0000  0.0000  ?       ?       10.213  1.1311  ?       ?      31.921  1.7717 ?              ?         
1 1 1 -16 9   5  o 41.481  1.3334 17.194  1.0989  16.766  1.4641  17.747  1.6631  40.896  1.7900 42.065  1.9769 -1.168835      2.666842  
1 1 1 -16 9   6  o 127.215 5.4095 165.660 13.763  165.660 13.763  ?       ?       127.215 5.4095 ?       ?      ?              ?         
1 1 1 -16 9   7  o 14.136  1.2773 2.0012  0.3611  2.0012  0.3611  ?       ?       14.136  1.2773 ?       ?      ?              ?         
1 1 1 -16 9   8  o 68.519  2.0619 47.137  2.8181  49.848  4.1752  44.868  3.8192  70.312  2.9691 66.727  2.8618 3.585297       4.123779  
1 1 1 -16 9   9  o 4.3322  1.5132 -0.5059 0.2902  -0.3482 0.3063  -1.8830 0.9052  3.5293  1.6616 5.1352  2.5295 -1.605889      3.026481  
1 1 1 -16 9   10 o 63.447  1.9281 40.570  2.4444  40.139  3.3770  41.045  3.5428  63.103  2.6757 63.791  2.7769 -0.6883087     3.856268  
1 1 1 -16 9   11 f 28.012  1.2361 7.9832  0.6727  10.354  0.9646  5.7382  0.9387  32.130  1.5011 23.894  1.9643 8.235962       2.472219  
1 1 1 -16 9   12 o 98.472  2.9958 99.759  5.8958  97.955  8.1589  101.731 8.5292  97.578  4.1807 99.366  4.2918 -1.788101      5.991521  
1 1 1 -16 9   13 o 45.074  1.4596 20.376  1.3122  22.507  1.9311  18.549  1.7886  47.255  2.0432 42.892  2.0850 4.363014       2.919243  
1 1 1 -16 9   14 o 59.103  2.6445 35.941  3.1201  38.242  4.5858  33.958  4.2574  60.844  3.7685 57.362  3.7110 3.481441       5.288951  
1 1 1 -16 9   15 o 42.354  1.3721 18.086  1.1555  17.752  1.5465  18.509  1.7387  41.934  1.8440 42.775  2.0323 -0.8407707     2.744241  
1 1 1 -16 9   16 f 28.867  1.1174 8.1103  0.6088  7.5710  0.7361  9.2779  1.0830  27.434  1.3416 30.300  1.7872 -2.866022      2.234714  
1 1 1 -16 9   17 o 10.176  1.7444 0.9734  0.2729  0.9295  0.2953  1.2300  0.7141  9.5948  1.5390 10.757  3.1309 -1.162338      3.488718  
1 1 1 -16 9   18 o 45.625  1.4695 21.254  1.3389  21.352  1.8460  21.144  1.9449  45.763  2.0169 45.487  2.1378 0.2767334      2.939089  
1 1 1 -16 9   19 o 15.016  2.6902 0.0000  0.0000  ?       ?       2.4172  0.7787  ?       ?      15.016  2.6902 ?              ?         
1 1 1 -16 9   20 o 32.976  1.6159 11.014  1.0253  10.408  1.2715  12.142  1.7338  31.838  1.9968 34.114  2.5411 -2.276682      3.231838  
1 1 1 -16 9   22 o 25.014  1.1754 6.5300  0.5531  6.7601  0.6835  6.0936  0.9414  25.782  1.3256 24.247  1.9413 1.535147       2.350739  
1 1 1 -16 9   23 o 10.358  1.6308 1.7867  0.3574  2.1513  0.3773  -1.3965 1.1150  14.519  1.2994 6.1968  2.9916 8.321754       3.261601  
1 1 1 -16 9   24 o 34.904  1.6491 11.759  0.9996  16.475  2.1186  10.409  1.1337  38.342  2.7628 31.466  1.8014 6.875303       3.298202  
1 1 1 -16 9   26 o 10.245  2.9468 0.0000  0.0000  ?       ?       1.3374  0.6363  ?       ?      10.245  2.9468 ?              ?         
1 1 1 -16 9   27 o 7.0952  1.8418 0.3738  0.2786  0.2350  0.3070  1.0195  0.6621  5.2604  2.0400 8.9300  3.0670 -3.669540      3.683500  
1 1 1 -16 9   28 o 18.885  1.5493 3.8532  0.5852  3.8532  0.5852  ?       ?       18.885  1.5493 ?       ?      ?              ?         
1 1 1 -16 9   29 o 12.607  1.6943 2.4157  0.3808  3.0353  0.4560  0.9880  0.6922  16.845  1.3536 8.3678  3.1066 8.477574       3.388671  
1 1 1 -16 9   30 o 8.7195  3.0265 0.0000  0.0000  ?       ?       1.1724  0.6462  ?       ?      8.7195  3.0265 ?              ?         
1 1 1 -16 9   31 o 8.4632  2.3532 0.8371  0.6132  -0.0472 0.7480  2.6487  1.0706  5.6268  2.6372 11.300  3.8981 -5.672834      4.706354  
1 1 1 -16 10  1  o 113.148 3.3943 130.069 7.6621  136.262 11.328  124.846 10.403  115.577 4.9007 110.718 4.6978 4.858994       6.788678  
1 1 1 -16 10  2  o 54.026  1.6556 29.289  1.7881  30.360  2.5768  28.295  2.4832  54.976  2.3435 53.075  2.3393 1.901608       3.311281  
1 1 1 -16 10  3  o 3.8083  1.7530 -0.2440 0.3093  -0.2440 0.3093  ?       ?       3.8083  1.7530 ?       ?      ?              ?         
1 1 1 -16 10  4  o 48.249  1.5077 23.259  1.4460  22.441  1.9271  24.314  2.1877  47.290  2.0375 49.208  2.2229 -1.917465      3.015378  
1 1 1 -16 10  5  o 90.590  2.7122 83.025  4.9107  85.312  7.1057  80.934  6.7942  91.773  3.8714 89.407  3.7996 2.365250       5.424412  
1 1 1 -16 10  6  o 76.340  2.8093 60.102  4.1351  63.265  5.2802  55.087  6.6495  79.139  3.3360 73.540  4.5210 5.599312       5.618604  
1 1 1 -16 10  7  o 126.153 3.8301 162.142 9.5962  176.311 14.655  151.506 12.697  130.812 5.6014 121.494 5.2253 9.318169       7.660275  
1 1 1 -16 10  8  o 117.454 5.1581 143.304 11.963  132.151 15.514  159.663 18.790  112.216 6.9127 122.691 7.6575 -10.47427      10.31615  
1 1 1 -16 10  9  o 25.218  1.1685 6.3599  0.5469  6.3282  0.6595  6.4297  0.9786  25.132  1.3122 25.304  1.9338 -0.1720009     2.336927  
1 1 1 -16 10  10 o 56.634  1.7445 32.319  1.9755  33.233  2.8150  31.433  2.7731  57.425  2.4511 55.843  2.4830 1.581871       3.488965  
1 1 1 -16 10  11 o 63.647  1.9419 40.950  2.4702  42.443  3.5733  39.583  3.4188  64.753  2.7592 62.541  2.7332 2.212414       3.883733  
1 1 1 -16 10  12 o 55.446  1.7184 30.862  1.8978  33.467  2.8458  28.775  2.5467  57.529  2.4734 53.364  2.3862 4.164703       3.436804  
1 1 1 -16 10  13 o 48.846  2.2286 24.382  2.1767  25.051  3.0843  23.719  3.0722  49.525  3.1139 48.167  3.1892 1.358452       4.457270  
1 1 1 -16 10  14 o 28.977  1.2268 8.5477  0.6992  10.366  0.9921  6.7527  0.9856  32.094  1.5456 25.860  1.9057 6.233946       2.453656  
1 1 1 -16 10  15 o 32.512  1.2347 10.761  0.7958  11.727  1.0908  9.6619  1.1635  34.110  1.5990 30.914  1.8817 3.195297       2.469358  
1 1 1 -16 10  16 o 36.406  1.2803 13.165  0.9081  12.363  1.1457  14.520  1.4893  34.983  1.6376 37.829  1.9685 -2.845707      2.560562  
1 1 1 -16 10  17 o 26.892  1.1324 7.3358  0.5808  7.3771  0.7215  7.2600  0.9788  27.048  1.3338 26.735  1.8305 0.3129883      2.264895  
1 1 1 -16 10  18 o 53.922  1.7088 29.916  1.8410  31.527  2.6735  28.463  2.5387  55.300  2.4173 52.545  2.4158 2.754955       3.417541  
1 1 1 -16 10  19 o 34.924  1.7084 12.441  1.1527  11.827  1.4393  13.538  1.9250  33.892  2.1234 35.956  2.6769 -2.064014      3.416752  
1 1 1 -16 10  21 f 20.296  1.1571 3.8764  0.4050  3.5790  0.4596  4.9093  0.8565  18.797  1.2226 21.796  1.9648 -2.998783      2.314147  
1 1 1 -16 10  22 o 28.208  1.1493 8.2256  0.6303  8.3979  0.8078  7.9575  1.0077  28.683  1.4082 27.734  1.8167 0.9491215      2.298560  
1 1 1 -16 10  23 f 35.829  1.9901 14.165  1.4194  16.168  2.1001  12.481  1.9258  38.229  2.7467 33.429  2.8805 4.800468       3.980122  
1 1 1 -16 10  24 o 21.843  1.2387 4.8896  0.5411  4.8896  0.5411  ?       ?       21.843  1.2387 ?       ?      ?              ?         
1 1 1 -16 10  25 o 8.1331  1.9329 0.7444  0.3102  0.7444  0.3102  ?       ?       8.1331  1.9329 ?       ?      ?              ?         
1 1 1 -16 10  27 o 22.031  1.3352 5.1315  0.5883  5.1315  0.5883  ?       ?       22.031  1.3352 ?       ?      ?              ?         
1 1 1 -16 10  28 f 21.206  1.6406 5.3864  0.6257  5.4587  0.7498  5.2207  1.1351  22.256  1.6845 20.156  2.8159 2.100182       3.281287  
1 1 1 -16 10  29 o 5.4574  2.5220 0.0000  0.0000  ?       ?       -0.1275 0.6483  ?       ?      5.4574  2.5220 ?              ?         
1 1 1 -16 10  30 o 11.488  1.9813 1.9139  0.3593  1.9455  0.3851  1.7015  0.9988  13.354  1.4418 9.6228  3.6910 3.730925       3.962560  
1 1 1 -16 10  31 o 4.1574  2.0758 0.0000  0.0000  ?       ?       -1.2608 0.7117  ?       ?      4.1574  2.0758 ?              ?         
1 1 1 -16 11  1  o 64.999  1.9631 42.523  2.5511  43.724  3.6675  41.397  3.5510  65.887  2.7832 64.112  2.7694 1.775002       3.926271  
1 1 1 -16 11  2  o 43.646  1.3955 19.110  1.2132  19.028  1.6416  19.209  1.8009  43.550  1.8847 43.743  2.0585 -0.1932449     2.790947  
1 1 1 -16 11  3  o 35.212  1.2564 12.366  0.8813  14.028  1.2961  10.937  1.2019  37.402  1.7327 33.021  1.8200 4.381840       2.512874  
1 1 1 -16 11  4  o 41.967  1.3851 17.537  1.1579  19.705  1.7240  15.756  1.5629  44.311  1.9454 39.622  1.9722 4.689350       2.770212  
1 1 1 -16 11  5  o 85.012  2.5514 73.179  4.3379  73.796  6.1582  72.572  6.1116  85.367  3.6069 84.656  3.6097 0.7114944      5.102883  
1 1 1 -16 11  6  o 71.816  2.6904 52.473  3.6204  52.744  4.4169  51.917  6.3204  72.284  3.0552 71.347  4.4293 0.9370804      5.380796  
1 1 1 -16 11  7  o 77.627  3.3267 61.669  5.1637  62.784  7.3926  60.606  7.2159  78.306  4.7203 76.948  4.6888 1.358482       6.653307  
1 1 1 -16 11  8  f 108.924 3.2929 121.634 7.1734  121.372 10.102  121.901 10.188  108.815 4.6420 109.034 4.6718 -0.2196732     6.585852  
1 1 1 -16 11  9  f 21.152  1.2664 4.4433  0.4564  4.3985  0.5218  4.5895  0.9420  20.951  1.2452 21.354  2.2056 -0.4029484     2.532840  
1 1 1 -16 11  10 o 49.314  1.5563 24.460  1.5332  26.012  2.2237  23.053  2.1169  50.805  2.1885 47.823  2.2132 2.981560       3.112538  
1 1 1 -16 11  11 o 56.126  1.7421 31.487  1.9418  34.936  2.9697  28.912  2.5665  58.764  2.5268 53.488  2.3991 5.275623       3.484281  
1 1 1 -16 11  12 o 80.998  3.6041 69.217  5.8354  71.134  8.4228  67.447  8.0921  82.045  5.1331 79.951  5.0607 2.094391       7.208238  
1 1 1 -16 11  13 o 44.883  1.4827 19.956  1.3171  23.800  2.0426  17.220  1.7232  48.504  2.1056 41.262  2.0882 7.242268       2.965449  
1 1 1 -16 11  14 o 65.031  2.0060 42.981  2.5964  46.643  3.9148  40.105  3.4691  67.450  2.9020 62.612  2.7703 4.837204       4.011994  
1 1 1 -16 11  15 o 75.950  2.3554 59.998  3.5772  59.812  5.0125  60.191  5.1068  75.853  3.3040 76.046  3.3577 -0.1927643     4.710711  
1 1 1 -16 11  16 o 44.292  1.4547 19.657  1.2777  22.824  1.9652  17.338  1.6817  47.324  2.0764 41.260  2.0379 6.063782       2.909346  
1 1 1 -16 11  17 o 61.630  1.9281 39.307  2.3746  40.916  3.4435  37.848  3.2789  62.819  2.7408 60.440  2.7126 2.379387       3.856151  
1 1 1 -16 11  18 o 19.668  1.2462 3.9070  0.4902  3.9070  0.4902  ?       ?       19.668  1.2462 ?       ?      ?              ?         
1 1 1 -16 11  19 o 59.437  2.7964 39.164  3.3208  38.822  4.5882  39.541  4.8125  59.290  3.8693 59.584  4.0384 -0.2948265     5.592845  
1 1 1 -16 11  20 o 8.7829  3.4340 0.6042  0.8737  0.6042  0.8737  ?       ?       8.7829  3.4340 ?       ?      ?              ?         
1 1 1 -16 11  21 o 19.934  2.0757 0.0000  0.0000  ?       ?       4.1408  0.8275  ?       ?      19.934  2.0757 ?              ?         
1 1 1 -16 11  22 o 44.359  2.3413 21.092  2.0060  27.874  3.4264  17.556  2.4744  49.180  3.4835 39.538  3.1291 9.642197       4.682572  
1 1 1 -16 11  23 o 17.153  2.1844 4.5873  0.5253  5.2022  0.5805  1.8064  1.2344  22.511  1.2892 11.795  4.1741 10.71618       4.368709  
1 1 1 -16 11  24 o 7.0790  1.8913 0.2681  0.2583  0.1689  0.2751  1.0056  0.7504  4.8906  1.9233 9.2673  3.2571 -4.376697      3.782576  
1 1 1 -16 11  25 o 4.1600  1.8395 -0.0433 0.3018  -0.0433 0.3018  ?       ?       4.1600  1.8395 ?       ?      ?              ?         
1 1 1 -16 11  27 o 8.5874  1.6206 1.1249  0.3341  1.3731  0.3591  -0.4754 0.9117  11.248  1.5963 5.9271  2.8209 5.320583       3.241266  
1 1 1 -16 11  28 o 6.9855  1.7995 -0.1555 0.2903  -0.4769 0.3141  1.7226  0.7595  3.1689  1.5433 10.802  3.2512 -7.633210      3.598929  
1 1 1 -16 11  29 o 16.794  1.3393 3.0630  0.4498  3.0630  0.4498  ?       ?       16.794  1.3393 ?       ?      ?              ?         
1 1 1 -16 11  30 o 10.916  3.3884 2.0638  0.8165  2.0638  0.8165  ?       ?       10.916  3.3884 ?       ?      ?              ?         
1 1 1 -16 12  1  o 106.769 3.2137 116.416 6.8622  117.396 9.7650  115.460 9.6454  107.209 4.5542 106.330 4.5356 0.8787231      6.427478  
1 1 1 -16 12  2  o 31.963  1.1885 10.279  0.7436  10.413  0.9612  10.080  1.1735  32.233  1.4909 31.693  1.8513 0.5398598      2.377028  
1 1 1 -16 12  3  o 42.294  2.0756 0.0000  0.0000  ?       ?       17.967  1.7557  ?       ?      42.294  2.0756 ?              ?         
1 1 1 -16 12  5  o 31.914  1.2209 10.329  0.7648  10.874  1.0063  9.5821  1.1770  32.935  1.5277 30.894  1.9048 2.040442       2.441751  
1 1 1 -16 12  6  o 46.503  2.0547 21.751  1.9072  23.590  2.7939  20.145  2.6100  48.339  2.8899 44.666  2.9216 3.673462       4.109424  
1 1 1 -16 12  7  o 40.927  1.3810 16.708  1.1257  18.963  1.6686  14.824  1.5250  43.446  1.9203 38.407  1.9853 5.039570       2.762041  
1 1 1 -16 12  8  o 86.291  2.6120 75.677  4.4972  79.593  6.6452  72.368  6.1085  88.313  3.7623 84.270  3.6244 4.042816       5.224091  
1 1 1 -16 12  9  o 81.422  2.4722 67.572  4.0224  69.889  5.8380  65.477  5.5500  82.735  3.5281 80.110  3.4640 2.624725       4.944403  
1 1 1 -16 12  10 o 71.795  2.1883 52.395  3.1397  54.294  4.5506  50.669  4.3376  73.026  3.1157 70.563  3.0735 2.462875       4.376576  
1 1 1 -16 12  11 o 26.792  1.9619 6.5976  0.9795  5.5128  1.1569  9.3426  1.8403  23.323  2.4802 30.262  3.0406 -6.938534      3.923870  
1 1 1 -16 12  12 o 48.202  1.5446 23.105  1.4618  21.474  1.8695  25.673  2.3450  46.092  2.0280 50.312  2.3304 -4.219898      3.089284  
1 1 1 -16 12  13 o 94.652  2.9417 94.173  5.5682  95.370  7.9471  93.019  7.8041  95.229  4.1726 94.075  4.1478 1.153732       5.883462  
1 1 1 -16 12  14 o 44.797  2.2022 0.0000  0.0000  ?       ?       20.412  1.9731  ?       ?      44.797  2.2022 ?              ?         
1 1 1 -16 12  15 o 53.041  1.6855 28.798  1.7872  29.979  2.5595  27.675  2.4967  54.111  2.3651 51.971  2.4020 2.140038       3.370932  
1 1 1 -16 12  17 o 19.270  1.7484 4.6466  0.5362  6.4163  0.6909  1.9669  0.8502  25.185  1.3716 13.355  3.2165 11.83025       3.496715  
1 1 1 -16 12  18 o 54.773  2.5496 32.494  2.7881  34.668  4.0912  30.609  3.8096  56.455  3.6234 53.090  3.5879 3.365353       5.099225  
1 1 1 -16 12  19 o 42.384  1.4747 18.085  1.2329  22.346  1.9364  15.180  1.5989  46.470  2.0835 38.298  2.0874 8.171688       2.949324  
1 1 1 -16 12  20 o 16.001  2.4559 0.0000  0.0000  ?       ?       2.7068  0.7859  ?       ?      16.001  2.4559 ?              ?         
1 1 1 -16 12  21 o 20.419  1.9838 5.1491  0.5758  5.5388  0.6467  3.6580  1.2650  23.280  1.3889 17.557  3.7166 5.723127       3.967636  
1 1 1 -16 12  22 o 27.934  1.2505 8.2524  0.6844  10.119  0.9709  6.4088  0.9650  31.251  1.5534 24.618  1.9600 6.632679       2.500929  
1 1 1 -16 12  23 o 13.480  1.3057 1.8679  0.3520  1.8679  0.3520  ?       ?       13.480  1.3057 ?       ?      ?              ?         
1 1 1 -16 12  25 o 18.088  1.3492 3.4413  0.4881  3.4413  0.4881  ?       ?       18.088  1.3492 ?       ?      ?              ?         
1 1 1 -16 12  26 o 11.927  2.0306 1.5285  0.3801  1.3409  0.4151  2.5035  0.9464  10.777  2.0008 13.077  3.5342 -2.300012      4.061277  
1 1 1 -16 12  27 o 9.0412  3.2488 0.0000  0.0000  ?       ?       1.1929  0.7503  ?       ?      9.0412  3.2488 ?              ?         
1 1 1 -16 12  28 o 13.728  1.4075 2.0366  0.3865  2.0366  0.3865  ?       ?       13.728  1.4075 ?       ?      ?              ?         
1 1 1 -16 12  29 o 15.660  2.1998 4.1347  0.8544  7.0561  1.1852  0.9738  1.2328  23.393  2.5332 7.9271  3.5972 15.46554       4.399679  
1 1 1 -16 12  30 o 10.349  1.6007 1.8325  0.3814  2.3635  0.4438  0.3324  0.7459  14.481  1.5323 6.2166  2.8108 8.264266       3.201326  
1 1 1 -16 13  1  o 83.210  2.5106 70.178  4.1729  68.737  5.7350  71.798  6.0831  82.327  3.4831 84.094  3.6169 -1.767189      5.021298  
1 1 1 -16 13  2  o 12.737  3.3322 0.0000  0.0000  ?       ?       1.7037  0.8586  ?       ?      12.737  3.3322 ?              ?         
1 1 1 -16 13  3  o 46.306  1.4910 21.573  1.3796  22.356  1.9378  20.767  1.9647  47.165  2.0542 45.446  2.1616 1.719070       2.981998  
1 1 1 -16 13  4  o 43.854  1.4234 19.332  1.2444  19.395  1.6949  19.258  1.8328  43.940  1.9286 43.767  2.0939 0.1732597      2.846715  
1 1 1 -16 13  5  o 29.245  1.5348 8.6884  0.8676  8.9472  1.1037  8.2695  1.4038  29.846  1.8490 28.645  2.4503 1.200481       3.069671  
1 1 1 -16 13  6  o 31.230  1.2603 9.7698  0.7612  9.6897  0.9593  9.9061  1.2508  31.075  1.5435 31.384  1.9927 -0.3092232     2.520564  
1 1 1 -16 13  7  o 32.987  1.2303 10.001  0.7438  8.7826  0.8695  13.327  1.4365  29.583  1.4696 36.391  1.9737 -6.807936      2.460683  
1 1 1 -16 13  8  o 50.537  1.5936 25.659  1.6020  24.757  2.1409  26.807  2.4149  49.551  2.1603 51.524  2.3434 -1.973583      3.187288  
1 1 1 -16 13  9  o 61.348  1.8965 37.784  2.3041  35.606  3.0197  40.819  3.5647  59.295  2.5463 63.401  2.8112 -4.105206      3.792975  
1 1 1 -16 13  10 o 83.377  3.7454 73.789  6.2343  77.225  9.1570  70.820  8.5116  85.102  5.3800 81.652  5.2121 3.449829       7.490730  
1 1 1 -16 13  11 o 15.644  2.8365 0.0000  0.0000  ?       ?       2.5736  0.8548  ?       ?      15.644  2.8365 ?              ?         
1 1 1 -16 13  12 o 48.469  1.5500 23.804  1.5015  25.021  2.1619  22.670  2.0871  49.670  2.1763 47.269  2.2077 2.400570       3.099996  
1 1 1 -16 13  13 o 65.966  2.0473 44.692  2.6970  46.932  3.9484  42.733  3.6927  67.492  2.9251 64.440  2.8652 3.051437       4.094583  
1 1 1 -16 13  14 o 84.954  2.6755 75.935  4.5199  82.045  6.8481  71.219  6.0165  87.808  3.8995 82.100  3.6642 5.708260       5.350901  
1 1 1 -16 13  15 o 31.376  1.2370 10.140  0.7615  10.986  1.0121  9.0376  1.1559  32.958  1.5354 29.794  1.9398 3.163950       2.473955  
1 1 1 -16 13  16 o 11.907  1.5732 2.3057  0.3992  3.1359  0.4516  -0.6612 0.8538  17.624  1.2814 6.1907  2.8736 11.43276       3.146376  
1 1 1 -16 13  17 o 29.739  1.6418 9.3462  0.9488  10.182  1.2433  8.1808  1.4683  31.505  1.9731 27.972  2.6247 3.533777       3.283613  
1 1 1 -16 13  18 o 36.071  1.3143 13.207  0.9413  15.632  1.4146  11.280  1.2610  39.031  1.8122 33.111  1.9042 5.919739       2.628646  
1 1 1 -16 13  19 o 14.439  1.7274 2.4020  0.3695  2.5119  0.4122  1.9524  0.8337  15.730  1.3103 13.149  3.1966 2.581174       3.454764  
1 1 1 -16 13  20 o 39.443  2.0168 16.943  1.5715  17.370  2.0888  16.386  2.3857  40.287  2.5923 38.600  3.0903 1.687546       4.033613  
1 1 1 -16 13  21 o 26.332  1.4223 7.1276  0.7490  7.1276  0.7490  ?       ?       26.332  1.4223 ?       ?      ?              ?         
1 1 1 -16 13  22 o 31.728  1.5995 10.665  0.8902  10.409  1.0334  11.400  1.7523  31.586  1.6359 31.871  2.7491 -0.2847633     3.199050  
1 1 1 -16 13  23 f 17.991  1.3471 3.3606  0.4847  3.3606  0.4847  ?       ?       17.991  1.3471 ?       ?      ?              ?         
1 1 1 -16 13  24 o 21.486  1.2232 4.9122  0.4742  4.7792  0.5595  5.2515  0.8936  21.342  1.3108 21.630  2.0657 -0.2887001     2.446453  
1 1 1 -16 13  25 o 13.056  1.3968 1.8023  0.3648  1.8023  0.3648  ?       ?       13.056  1.3968 ?       ?      ?              ?         
1 1 1 -16 13  26 o 17.870  2.3965 0.0000  0.0000  ?       ?       3.8175  0.8565  ?       ?      17.870  2.3965 ?              ?         
1 1 1 -16 13  27 f 3.2373  1.5654 -0.4170 0.3097  -0.4170 0.3097  ?       ?       3.2373  1.5654 ?       ?      ?              ?         
1 1 1 -16 13  28 o 7.2593  2.2821 0.6004  0.6910  0.9335  0.8673  0.0217  1.1432  7.8553  3.2883 6.6633  3.1654 1.191962       4.564260  
1 1 1 -16 13  29 o 6.4162  2.1658 0.5231  0.3300  0.5231  0.3300  ?       ?       6.4162  2.1658 ?       ?      ?              ?         
1 1 1 -16 14  1  o 54.612  1.6939 30.046  1.8455  29.639  2.5157  30.521  2.7157  54.225  2.3197 54.998  2.4689 -0.7726479     3.387701  
1 1 1 -16 14  2  o 21.103  2.0846 0.0000  0.0000  ?       ?       4.4821  0.8798  ?       ?      21.103  2.0846 ?              ?         
1 1 1 -16 14  3  o 26.503  1.9753 0.0000  0.0000  ?       ?       7.0657  1.0470  ?       ?      26.503  1.9753 ?              ?         
1 1 1 -16 14  4  f 12.740  1.6953 2.6930  0.4693  3.5991  0.5197  -1.3167 1.0932  18.943  1.3716 6.5371  3.1007 12.40567       3.390502  
1 1 1 -16 14  5  o 40.471  1.4111 16.582  1.1337  17.422  1.5381  15.582  1.6775  41.620  1.8478 39.323  2.1330 2.297054       2.822119  
1 1 1 -16 14  6  o 16.371  1.5993 2.9879  0.3905  3.1531  0.4392  2.3637  0.8537  17.733  1.2384 15.010  2.9491 2.723187       3.198523  
1 1 1 -16 14  7  o 29.560  1.9433 0.0000  0.0000  ?       ?       8.8012  1.1489  ?       ?      29.560  1.9433 ?              ?         
1 1 1 -16 14  8  o 59.052  1.8358 35.354  2.1673  36.744  3.1056  34.034  3.0258  60.188  2.5800 57.915  2.6123 2.272495       3.671545  
1 1 1 -16 14  9  f 25.206  2.2793 4.3597  0.9126  2.3026  1.0149  13.046  2.0855  14.668  3.5030 35.744  2.9173 -21.07651      4.558664  
1 1 1 -16 14  10 o 20.727  1.1822 4.3127  0.4901  4.3127  0.4901  ?       ?       20.727  1.1822 ?       ?      ?              ?         
1 1 1 -16 14  11 o 50.866  1.6183 26.205  1.6435  28.185  2.4037  24.467  2.2522  52.666  2.2820 49.065  2.2951 3.601028       3.236548  
1 1 1 -16 14  12 o 63.579  2.0013 41.509  2.5420  43.715  3.7007  39.538  3.4979  65.170  2.8393 61.989  2.8214 3.180290       4.002693  
1 1 1 -16 14  13 o 62.360  1.9572 40.171  2.4399  40.350  3.4044  39.983  3.4986  62.536  2.7219 62.185  2.8130 0.3505058      3.914335  
1 1 1 -16 14  14 o 7.9135  1.5853 0.7849  0.2829  0.9894  0.3006  -0.7976 0.8363  9.8921  1.5195 5.9349  2.7828 3.957212       3.170664  
1 1 1 -16 14  15 o 31.331  1.2861 10.147  0.7934  11.713  1.0966  8.4266  1.1493  33.967  1.6142 28.695  2.0026 5.272331       2.572133  
1 1 1 -16 14  16 o 11.099  2.0297 1.2141  0.3168  1.1948  0.3343  1.3836  0.9923  10.846  1.5409 11.351  3.7555 -0.5046854     4.059357  
1 1 1 -16 14  17 o 14.265  1.7433 3.0372  0.4640  4.3775  0.5655  0.2754  0.8118  20.774  1.3612 7.7571  3.2100 13.01641       3.486645  
1 1 1 -16 14  18 o 32.599  1.6001 10.855  1.0432  10.855  1.0432  ?       ?       32.599  1.6001 ?       ?      ?              ?         
1 1 1 -16 14  19 o 37.541  1.4023 14.639  1.0477  16.588  1.5078  12.819  1.4569  40.026  1.8835 35.056  2.0779 4.969658       2.804513  
1 1 1 -16 14  20 o 24.602  2.1412 0.0000  0.0000  ?       ?       6.4144  1.0536  ?       ?      24.602  2.1412 ?              ?         
1 1 1 -16 14  21 o 16.171  1.3420 2.3152  0.3357  2.0867  0.3651  3.5626  0.8531  14.259  1.2803 18.082  2.3590 -3.823792      2.684085  
1 1 1 -16 14  22 o 28.353  1.2420 8.4511  0.6835  8.3194  0.8664  8.6683  1.1123  28.241  1.5339 28.464  1.9539 -0.2224579     2.484053  
1 1 1 -16 14  23 o 18.706  2.2527 0.0000  0.0000  ?       ?       3.9643  0.8428  ?       ?      18.706  2.2527 ?              ?         
1 1 1 -16 14  24 o 20.384  1.4415 4.3864  0.5877  4.3864  0.5877  ?       ?       20.384  1.4415 ?       ?      ?              ?         
1 1 1 -16 14  25 o 5.9916  2.1678 0.3876  0.3346  0.3876  0.3346  ?       ?       5.9916  2.1678 ?       ?      ?              ?         
1 1 1 -16 14  26 o 6.9131  2.1357 0.5752  0.3249  0.5752  0.3249  ?       ?       6.9131  2.1357 ?       ?      ?              ?         
1 1 1 -16 14  27 o 8.7352  1.7458 1.2395  0.3660  1.4191  0.3872  -0.2670 1.1214  11.171  1.7330 6.2997  3.0311 4.870948       3.491539  
1 1 1 -16 14  28 o 9.6470  2.0467 1.1594  0.3829  1.1594  0.3829  ?       ?       9.6470  2.0467 ?       ?      ?              ?         
1 1 1 -16 15  1  o 70.997  2.1647 50.686  3.0426  47.479  3.9808  55.191  4.7183  68.384  2.9107 73.610  3.2049 -5.226662      4.329376  
1 1 1 -16 15  2  o 44.977  2.9507 0.0000  0.0000  ?       ?       20.549  2.6543  ?       ?      44.977  2.9507 ?              ?         
1 1 1 -16 15  3  o 21.060  1.2691 3.8299  0.4524  3.3603  0.5055  5.7221  1.0146  18.299  1.3811 23.822  2.1296 -5.522669      2.538226  
1 1 1 -16 15  4  o 36.075  1.3128 13.196  0.9398  14.237  1.2870  12.008  1.3755  37.628  1.7101 34.522  1.9922 3.105904       2.625504  
1 1 1 -16 15  5  o 36.674  1.5843 13.373  1.1154  19.387  1.6974  8.8020  1.4796  43.866  1.9347 29.482  2.5094 14.38423       3.168672  
1 1 1 -16 15  6  o 14.080  3.2819 0.0000  0.0000  ?       ?       2.1078  0.9080  ?       ?      14.080  3.2819 ?              ?         
1 1 1 -16 15  7  o 67.444  3.0458 47.038  4.0648  44.204  5.3135  51.037  6.3115  65.174  4.0764 69.714  4.5267 -4.540001      6.091580  
1 1 1 -16 15  8  o 43.120  2.1325 18.666  1.7984  17.322  2.2816  20.872  2.9222  41.193  2.7694 45.047  3.2434 -3.854191      4.264904  
1 1 1 -16 15  9  o 23.302  1.2509 5.7159  0.5292  6.1004  0.6407  4.8900  0.9390  24.638  1.3002 21.966  2.1375 2.671419       2.501832  
1 1 1 -16 15  10 o 25.623  1.2239 6.4866  0.5747  6.2808  0.6820  6.9906  1.0672  24.985  1.3648 26.261  2.0320 -1.276247      2.447789  
1 1 1 -16 15  11 o 25.414  2.0414 0.0000  0.0000  ?       ?       6.5614  1.0376  ?       ?      25.414  2.0414 ?              ?         
1 1 1 -16 15  12 o 45.515  1.5038 21.163  1.3654  21.559  1.8766  20.717  1.9904  46.005  2.0396 45.026  2.2103 0.9792061      3.007505  
1 1 1 -16 15  13 o 21.729  1.2566 4.7574  0.5461  4.7574  0.5461  ?       ?       21.729  1.2566 ?       ?      ?              ?         
1 1 1 -16 15  14 o 24.035  2.2106 0.0000  0.0000  ?       ?       5.9454  1.0626  ?       ?      24.035  2.2106 ?              ?         
1 1 1 -16 15  15 o 11.494  1.9262 1.8852  0.3705  2.1186  0.3956  0.2197  1.0569  14.466  1.3675 8.5224  3.6016 5.943939       3.852455  
1 1 1 -16 15  16 o 11.533  1.3438 1.3486  0.3100  1.3486  0.3100  ?       ?       11.533  1.3438 ?       ?      ?              ?         
1 1 1 -16 15  17 o 18.167  1.1889 3.3388  0.4320  3.3388  0.4320  ?       ?       18.167  1.1889 ?       ?      ?              ?         
1 1 1 -16 15  18 o 20.167  2.4632 2.9241  0.8754  1.1360  0.9811  9.9073  1.9387  10.366  3.7159 29.969  3.2345 -19.60318      4.926469  
1 1 1 -16 15  19 o 19.316  1.4281 3.8270  0.5517  3.8270  0.5517  ?       ?       19.316  1.4281 ?       ?      ?              ?         
1 1 1 -16 15  20 o 39.765  1.4257 16.622  1.1267  19.241  1.7021  14.579  1.5031  42.537  2.0007 36.994  2.0316 5.543484       2.851366  
1 1 1 -16 15  21 o 31.432  1.3611 10.114  0.8324  14.105  1.3102  7.4126  1.0780  36.567  1.7915 26.298  2.0496 10.26880       2.722178  
1 1 1 -16 15  22 o 6.8363  3.2903 0.0000  0.0000  ?       ?       -0.9044 1.3239  ?       ?      6.8363  3.2903 ?              ?         
1 1 1 -16 15  23 o 13.093  1.4334 1.8115  0.3754  1.8115  0.3754  ?       ?       13.093  1.4334 ?       ?      ?              ?         
1 1 1 -16 15  24 o 4.5302  1.9107 0.0869  0.2965  0.0869  0.2965  ?       ?       4.5302  1.9107 ?       ?      ?              ?         
1 1 1 -16 15  25 o 20.570  2.1738 0.0000  0.0000  ?       ?       4.9590  0.8943  ?       ?      20.570  2.1738 ?              ?         
1 1 1 -16 15  26 o 5.2453  2.6401 0.0000  0.0000  ?       ?       -2.3276 1.2537  ?       ?      5.2453  2.6401 ?              ?         
1 1 1 -16 15  27 o 11.456  1.8355 1.5352  0.3281  1.4343  0.3593  2.0418  0.8050  11.392  1.5770 11.520  3.3150 -0.1284828     3.670994  
1 1 1 -16 16  1  o 63.228  2.7667 41.340  3.4984  42.163  4.9706  40.533  4.9246  63.863  3.8916 62.594  3.9338 1.268677       5.533468  
1 1 1 -16 16  2  o 46.018  1.8420 21.831  1.6676  18.895  2.4768  24.265  2.2553  43.069  2.8754 48.967  2.3028 -5.898518      3.683908  
1 1 1 -16 16  3  o 65.284  2.0127 43.363  2.6231  42.487  3.5874  44.369  3.8451  64.606  2.7764 65.961  2.9146 -1.355606      4.025359  
1 1 1 -16 16  4  o 85.721  2.6405 75.757  4.5180  79.599  6.6483  72.460  6.1586  87.691  3.7907 83.751  3.6767 3.940445       5.280915  
1 1 1 -16 16  5  o 41.971  1.7384 18.311  1.4164  22.767  1.9745  13.586  2.0331  47.448  2.0807 36.493  2.7856 10.95552       3.476890  
1 1 1 -16 16  6  o 85.403  3.9145 77.871  6.5942  71.860  8.5277  86.810  10.399  81.746  5.2160 89.061  5.8384 -7.315826      7.829004  
1 1 1 -16 16  7  o 17.695  2.6486 0.0000  0.0000  ?       ?       3.1958  0.9373  ?       ?      17.695  2.6486 ?              ?         
1 1 1 -16 16  8  o 30.660  1.2853 9.6765  0.7632  10.314  0.9847  8.7177  1.2077  31.994  1.5389 29.327  2.0591 2.667177       2.570669  
1 1 1 -16 16  9  o 53.196  1.7014 28.899  1.8063  28.990  2.4775  28.795  2.6390  53.323  2.3232 53.069  2.4864 0.2540779      3.402810  
1 1 1 -16 16  10 o 18.436  1.2992 2.3140  0.3316  1.9729  0.3498  5.3418  1.0422  14.001  1.2491 22.870  2.2784 -8.868580      2.598378  
1 1 1 -16 16  11 o 12.325  3.5980 0.0000  0.0000  ?       ?       1.6501  0.9417  ?       ?      12.325  3.5980 ?              ?         
1 1 1 -16 16  12 o 46.219  1.5269 21.761  1.4018  21.062  1.8641  22.670  2.1267  45.420  2.0521 47.018  2.2616 -1.598167      3.053856  
1 1 1 -16 16  13 f 12.130  1.4872 2.4283  0.4958  3.6781  0.5491  -3.0892 1.1537  19.055  1.4408 5.2041  2.6020 13.85089       2.974310  
1 1 1 -16 16  14 o 48.964  1.6100 24.786  1.5754  26.163  2.2554  23.473  2.2016  50.318  2.2411 47.611  2.3121 2.706738       3.220006  
1 1 1 -16 16  15 o 15.082  1.8525 3.2942  0.4451  4.1499  0.5218  1.0095  0.8527  20.239  1.2891 9.9246  3.4735 10.31465       3.704963  
1 1 1 -16 16  16 o 37.730  1.3793 14.356  1.0285  17.713  1.5901  11.940  1.3486  41.457  1.9178 34.003  1.9830 7.454559       2.758684  
1 1 1 -16 16  17 o 8.8915  2.6826 0.3303  0.8216  0.4812  1.0182  0.0485  1.3909  8.7770  3.6089 9.0060  3.9700 -0.2289886     5.365176  
1 1 1 -16 16  18 o 3.8966  1.7915 -0.2193 0.3219  -0.2193 0.3219  ?       ?       3.8966  1.7915 ?       ?      ?              ?         
1 1 1 -16 16  19 o 39.064  1.8288 16.598  1.3404  17.620  2.3542  16.107  1.6306  39.310  2.9944 38.817  2.1003 0.4932823      3.657544  
1 1 1 -16 16  20 o 23.403  1.3623 6.1640  0.5826  6.9483  0.7263  4.7495  0.9754  25.940  1.4000 20.865  2.3375 5.074608       2.724665  
1 1 1 -16 16  21 o 24.611  1.2999 6.8415  0.6040  7.8470  0.7823  5.3571  0.9505  27.325  1.4315 21.898  2.1703 5.426714       2.599883  
1 1 1 -16 16  23 o 26.179  1.5564 7.3797  0.8149  7.3797  0.8149  ?       ?       26.179  1.5564 ?       ?      ?              ?         
1 1 1 -16 16  24 o 4.6953  2.3127 0.0000  0.0000  ?       ?       -1.1251 0.7651  ?       ?      4.6953  2.3127 ?              ?         
1 1 1 -16 16  25 o 5.2697  1.7099 0.0571  0.3203  0.2025  0.3315  -1.9782 1.2408  5.0960  2.0713 5.4434  2.7212 -0.3474517     3.419815  
1 1 1 -16 16  26 o 5.9820  1.8217 0.2951  0.3333  0.3239  0.3643  0.1467  0.8267  5.6347  2.2140 6.3294  2.8935 -0.6946807     3.643308  
1 1 1 -16 16  27 f 10.206  1.3902 1.8756  0.3844  2.6615  0.4365  -0.8371 0.8110  15.538  1.4046 4.8751  2.3995 10.66253       2.780410  
1 1 1 -16 17  1  o 24.977  0.9257 6.1947  0.4590  5.6891  0.6060  6.8753  0.7031  23.798  1.2732 26.155  1.3440 -2.356903      1.851311  
1 1 1 -16 17  2  o 16.260  1.9992 4.1746  0.5110  0.6295  1.0641  5.2369  0.5825  9.6885  3.7894 22.832  1.2757 -13.14359      3.998307  
1 1 1 -16 17  3  o 16.195  1.2158 0.0000  0.0000  ?       ?       2.6339  0.3938  ?       ?      16.195  1.2158 ?              ?         
1 1 1 -16 17  4  o 65.817  2.9192 44.955  3.8115  41.428  5.0166  49.771  5.8621  62.906  3.9873 68.728  4.2647 -5.821934      5.838367  
1 1 1 -16 17  5  o 18.701  1.2464 3.5139  0.4662  3.5139  0.4662  ?       ?       18.701  1.2464 ?       ?      ?              ?         
1 1 1 -16 17  6  o 34.412  1.6415 11.948  1.1298  11.948  1.1298  ?       ?       34.412  1.6415 ?       ?      ?              ?         
1 1 1 -16 17  7  o 47.476  1.5561 22.917  1.4756  24.624  2.1205  21.314  2.0546  49.206  2.1547 45.747  2.2456 3.458961       3.112148  
1 1 1 -16 17  8  o 44.546  1.5037 20.165  1.3370  22.026  1.9342  18.462  1.8503  46.528  2.0785 42.564  2.1735 3.964279       3.007396  
1 1 1 -16 17  9  o 17.994  2.6138 0.0000  0.0000  ?       ?       3.3393  0.9407  ?       ?      17.994  2.6138 ?              ?         
1 1 1 -16 17  10 o 42.288  1.4571 18.268  1.2292  19.858  1.7458  16.705  1.7309  44.148  1.9772 40.428  2.1407 3.720379       2.914115  
1 1 1 -16 17  11 o 34.132  1.2995 11.921  0.8745  12.212  1.1529  11.526  1.3420  34.682  1.6622 33.582  1.9981 1.100105       2.599064  
1 1 1 -16 17  12 o 12.683  1.9911 1.4229  0.3337  1.3360  0.3524  2.1751  1.0367  11.471  1.5361 13.895  3.6739 -2.424118      3.982113  
1 1 1 -16 17  13 o 62.410  2.0174 41.048  2.5164  42.983  3.6319  39.261  3.4899  63.832  2.8449 60.988  2.8612 2.844170       4.034810  
1 1 1 -16 17  14 o 30.163  1.3088 9.4858  0.7754  10.347  1.0371  8.3940  1.1676  31.830  1.6292 28.497  2.0487 3.333502       2.617508  
1 1 1 -16 17  15 f 9.8204  1.5300 1.5139  0.3360  1.9424  0.3641  -0.9519 0.8734  13.833  1.3159 5.8076  2.7626 8.025578       3.060008  
1 1 1 -16 17  16 o 24.113  2.2254 6.1683  1.0322  5.6185  1.2739  7.2191  1.7612  22.835  2.7894 25.391  3.4682 -2.555546      4.450762  
1 1 1 -16 17  17 o 15.076  1.8423 2.8751  0.4122  3.1424  0.4650  1.8938  0.8909  17.534  1.3260 12.618  3.4377 4.915446       3.684558  
1 1 1 -16 17  19 o 10.744  1.6800 1.7583  0.3841  2.2461  0.4317  -0.0922 0.8409  14.728  1.4656 6.7606  3.0234 7.966972       3.359928  
1 1 1 -16 17  20 o 9.2805  3.4142 0.0000  0.0000  ?       ?       1.0985  0.8329  ?       ?      9.2805  3.4142 ?              ?         
1 1 1 -16 17  21 o 22.822  1.6441 6.2214  0.6936  6.7181  0.8649  5.3264  1.1610  24.831  1.7415 20.812  2.7891 4.019041       3.288157  
1 1 1 -16 17  22 o 11.924  1.8739 2.0217  0.3649  2.1832  0.4028  1.2827  0.8619  14.351  1.4034 9.4967  3.4751 4.854617       3.747774  
1 1 1 -16 17  23 f 4.2519  2.1394 0.0000  0.0000  ?       ?       -1.8847 0.8064  ?       ?      4.2519  2.1394 ?              ?         
1 1 1 -16 17  24 o 15.359  2.3312 2.6987  0.4258  2.5355  0.4458  4.3954  1.4377  15.317  1.4551 15.401  4.4296 -0.8427715E-01 4.662464  
1 1 1 -16 17  26 o 12.689  1.5240 1.8102  0.3868  1.8102  0.3868  ?       ?       12.689  1.5240 ?       ?      ?              ?         
1 1 1 -16 18  1  o 45.405  1.4165 20.707  1.2777  19.366  1.6928  22.482  1.9478  43.732  1.9354 47.077  2.0688 -3.344936      2.832967  
1 1 1 -16 18  4  f 56.030  2.4380 32.084  2.7320  32.084  2.7320  ?       ?       56.030  2.4380 ?       ?      ?              ?         
1 1 1 -16 18  5  o 21.391  0.9689 4.6343  0.4107  4.8237  0.5520  4.3994  0.6148  21.895  1.2607 20.886  1.4717 1.008612       1.937827  
1 1 1 -16 18  6  o 69.632  3.0571 50.409  4.2575  50.409  4.2575  ?       ?       69.632  3.0571 ?       ?      ?              ?         
1 1 1 -16 18  7  o 19.877  1.2518 0.0000  0.0000  ?       ?       3.9798  0.4977  ?       ?      19.877  1.2518 ?              ?         
1 1 1 -16 18  9  o 48.464  1.5799 24.122  1.5301  24.710  2.1393  23.505  2.1893  49.100  2.1785 47.828  2.2888 1.272701       3.159786  
1 1 1 -16 18  10 o 7.5244  2.0971 0.2785  0.2648  0.2408  0.2745  0.7845  1.0061  5.3624  1.9612 9.6863  3.7075 -4.323932      4.194274  
1 1 1 -16 18  11 o 26.081  1.4433 7.3923  0.7056  9.4855  0.9529  4.8513  1.0499  30.554  1.5593 21.608  2.4293 8.945810       2.886670  
1 1 1 -16 18  12 o 16.931  1.8455 3.8164  0.4479  4.4073  0.5123  1.9001  0.9226  20.878  1.2269 12.983  3.4810 7.894888       3.690916  
1 1 1 -16 18  14 o 16.871  1.2864 2.8905  0.4341  2.8905  0.4341  ?       ?       16.871  1.2864 ?       ?      ?              ?         
1 1 1 -16 18  15 o 32.766  2.0611 11.201  1.3064  9.8912  1.6192  13.643  2.2114  30.352  2.6674 35.180  3.1429 -4.828491      4.122283  
1 1 1 -16 18  16 o 7.2483  1.5856 0.6520  0.2827  0.8600  0.3001  -0.9875 0.8424  8.9629  1.7361 5.5336  2.6538 3.429339       3.171254  
1 1 1 -16 18  17 o 41.683  1.5498 18.310  1.2781  22.284  1.9696  15.420  1.6798  45.549  2.1621 37.818  2.2209 7.731220       3.099550  
1 1 1 -16 18  18 o 16.943  1.3074 2.9524  0.4430  2.9524  0.4430  ?       ?       16.943  1.3074 ?       ?      ?              ?         
1 1 1 -16 18  19 o 18.214  1.4301 3.4837  0.5209  3.4837  0.5209  ?       ?       18.214  1.4301 ?       ?      ?              ?         
1 1 1 -16 18  20 o 23.885  1.7154 6.9086  0.7758  8.1889  1.0327  5.2498  1.1755  27.205  1.8980 20.564  2.8581 6.640396       3.430861  
1 1 1 -16 18  21 o 6.5431  1.7045 0.4825  0.3156  0.6759  0.3384  -0.8112 0.8751  7.5842  2.1386 5.5019  2.6547 2.082323       3.408979  
1 1 1 -16 18  22 o 5.3484  2.0837 0.2589  0.3211  0.2589  0.3211  ?       ?       5.3484  2.0837 ?       ?      ?              ?         
1 1 1 -16 18  23 o 11.103  2.2527 1.5293  0.9208  4.1340  1.1432  -3.2828 1.5539  16.689  3.5333 5.5173  2.7953 11.17151       4.505328  
1 1 1 -16 18  24 o 14.186  3.1610 0.0000  0.0000  ?       ?       2.9999  0.8736  ?       ?      14.186  3.1610 ?              ?         
1 1 1 -16 18  25 o 15.268  1.3714 2.5627  0.4188  2.5627  0.4188  ?       ?       15.268  1.3714 ?       ?      ?              ?         
1 1 1 -16 19  1  o 29.268  1.5927 8.9365  0.9099  7.6257  1.3788  9.9477  1.2110  27.246  2.5303 31.291  1.9350 -4.045670      3.185392  
1 1 1 -16 19  2  o 72.574  4.6857 57.709  6.8012  57.709  6.8012  ?       ?       72.574  4.6857 ?       ?      ?              ?         
1 1 1 -16 19  3  o 37.411  1.7476 14.189  1.3075  14.189  1.3075  ?       ?       37.411  1.7476 ?       ?      ?              ?         
1 1 1 -16 19  4  o 37.945  1.7329 14.602  1.3151  14.602  1.3151  ?       ?       37.945  1.7329 ?       ?      ?              ?         
1 1 1 -16 19  6  o 3.1033  1.4882 0.0000  0.0000  ?       ?       -0.3743 0.2649  ?       ?      3.1033  1.4882 ?              ?         
1 1 1 -16 19  7  o 25.222  1.3570 6.4258  0.6845  6.4258  0.6845  ?       ?       25.222  1.3570 ?       ?      ?              ?         
1 1 1 -16 19  8  o 53.283  2.3843 29.412  2.5409  29.412  2.5409  ?       ?       53.283  2.3843 ?       ?      ?              ?         
1 1 1 -16 19  9  o 7.2124  2.0630 -0.4738 0.2715  -0.6081 0.2808  1.4482  1.0625  2.8144  1.3866 11.610  3.8861 -8.795885      4.126071  
1 1 1 -16 19  10 o 33.701  1.3096 11.758  0.8676  12.475  1.1493  10.808  1.3227  34.993  1.6422 32.410  2.0405 2.583630       2.619286  
1 1 1 -16 19  11 o 7.7408  1.8393 0.6343  0.2802  0.7081  0.2966  0.0204  0.8556  8.1469  1.8603 7.3348  3.1736 0.8121548      3.678653  
1 1 1 -16 19  12 o 25.382  1.2371 6.5465  0.5768  6.4568  0.6891  6.7562  1.0540  25.217  1.3663 25.548  2.0629 -0.3311577     2.474298  
1 1 1 -16 19  13 o 27.002  2.7218 8.1904  1.2968  13.917  2.0057  4.0767  1.6999  35.971  2.7879 18.032  4.6754 17.93893       5.443523  
1 1 1 -16 19  15 o 14.528  3.1390 0.0000  0.0000  ?       ?       2.4647  0.8862  ?       ?      14.528  3.1390 ?              ?         
1 1 1 -16 19  17 o 33.614  1.6304 11.817  1.0961  11.817  1.0961  ?       ?       33.614  1.6304 ?       ?      ?              ?         
1 1 1 -16 19  18 o 6.8277  3.0254 0.0000  0.0000  ?       ?       0.1222  0.8221  ?       ?      6.8277  3.0254 ?              ?         
1 1 1 -16 19  19 o 15.779  2.0191 3.5174  0.5038  3.9339  0.5823  2.2784  1.0044  19.195  1.5169 12.364  3.7425 6.831010       4.038207  
1 1 1 -16 19  20 o 21.720  1.3616 4.9805  0.5915  4.9805  0.5915  ?       ?       21.720  1.3616 ?       ?      ?              ?         
1 1 1 -16 19  21 o 10.041  1.5963 1.8791  0.3734  2.1805  0.3848  -2.9835 1.5458  14.338  1.3420 5.7442  2.8970 8.593342       3.192696  
1 1 1 -16 19  22 o 8.2894  2.6213 0.2809  0.8548  -0.7597 1.0335  2.5341  1.5208  5.8426  2.8320 10.736  4.4120 -4.893696      5.242657  
1 1 1 -16 19  23 o 16.302  1.4284 2.9081  0.4657  2.9081  0.4657  ?       ?       16.302  1.4284 ?       ?      ?              ?         
1 1 1 -16 19  24 o 9.6710  1.2463 1.5792  0.3913  2.5928  0.4386  -2.3818 0.8670  15.333  1.4301 4.0087  2.0416 11.32467       2.492650  
1 1 1 -16 20  1  o 56.686  2.4923 33.113  2.8256  33.113  2.8256  ?       ?       56.686  2.4923 ?       ?      ?              ?         
1 1 1 -16 20  2  f 25.677  1.0534 6.6930  0.5377  5.8653  0.7613  7.5171  0.7596  24.068  1.5815 27.285  1.3920 -3.217003      2.106837  
1 1 1 -16 20  3  o 8.3549  1.8338 0.7376  0.2981  0.7376  0.2981  ?       ?       8.3549  1.8338 ?       ?      ?              ?         
1 1 1 -16 20  4  o 49.978  2.2280 25.684  2.2271  25.684  2.2271  ?       ?       49.978  2.2280 ?       ?      ?              ?         
1 1 1 -16 20  5  o 19.768  0.9871 3.7686  0.3766  3.2951  0.4645  4.6769  0.6433  18.060  1.2861 21.477  1.4977 -3.417189      1.974120  
1 1 1 -16 20  6  o 19.040  1.2794 3.6640  0.4872  3.6640  0.4872  ?       ?       19.040  1.2794 ?       ?      ?              ?         
1 1 1 -16 20  7  o 30.116  1.5614 9.4100  0.9155  9.5846  1.1755  9.1409  1.4595  30.587  1.9215 29.645  2.4616 0.9424210      3.122778  
1 1 1 -16 20  8  o 16.996  1.1829 2.9170  0.4021  2.9170  0.4021  ?       ?       16.996  1.1829 ?       ?      ?              ?         
1 1 1 -16 20  9  o 41.527  1.9217 17.754  1.5960  17.754  1.5960  ?       ?       41.527  1.9217 ?       ?      ?              ?         
1 1 1 -16 20  10 o 28.513  1.4818 8.2723  0.8450  8.2723  0.8450  ?       ?       28.513  1.4818 ?       ?      ?              ?         
1 1 1 -16 20  11 o 27.351  1.6331 7.8336  0.8156  7.9162  1.4926  7.7984  0.9738  27.181  2.7456 27.520  1.7692 -0.3391857     3.266256  
1 1 1 -16 20  12 o 33.053  1.7639 9.6342  0.8371  8.8662  0.8968  14.837  2.3340  29.431  1.5235 36.676  3.1820 -7.245123      3.527896  
1 1 1 -16 20  13 o 41.155  1.4743 17.231  1.1911  21.416  1.9207  14.616  1.5182  45.025  2.1329 37.285  2.0360 7.740040       2.948614  
1 1 1 -16 20  14 o 26.281  1.3075 7.4938  0.6617  9.0198  0.8961  5.6642  0.9812  29.530  1.5172 23.032  2.1300 6.497562       2.615095  
1 1 1 -16 20  15 o 16.866  2.5989 0.0000  0.0000  ?       ?       3.1555  0.8767  ?       ?      16.866  2.5989 ?              ?         
1 1 1 -16 20  16 o 27.794  1.4926 8.0465  0.8297  8.0465  0.8297  ?       ?       27.794  1.4926 ?       ?      ?              ?         
1 1 1 -16 20  17 o 16.606  1.9596 3.8842  0.5519  5.1223  0.6951  1.7733  0.9076  21.938  1.5843 11.275  3.5848 10.66336       3.919269  
1 1 1 -16 20  18 o 8.1107  2.3405 0.3473  0.6209  1.6620  1.0488  -0.3622 0.7704  10.487  3.8339 5.7348  2.6858 4.751699       4.681005  
1 1 1 -16 20  19 o 20.340  1.3326 4.6987  0.4966  4.9145  0.6057  4.2562  0.8674  21.517  1.4075 19.164  2.2631 2.353512       2.665106  
1 1 1 -16 20  20 o 5.9158  2.7568 0.0000  0.0000  ?       ?       -0.2175 0.7956  ?       ?      5.9158  2.7568 ?              ?         
1 1 1 -16 20  21 o 4.6618  2.3512 -2.3502 1.0262  -2.3502 1.0262  ?       ?       4.6618  2.3512 ?       ?      ?              ?         
1 1 1 -16 20  22 o 14.882  1.8615 3.3381  0.4317  3.7741  0.4999  2.0608  0.8557  18.671  1.3388 11.092  3.4740 7.578691       3.723067  
1 1 1 -16 20  23 o 6.8749  1.8894 -0.2015 0.3228  -0.5789 0.3504  1.9132  0.8295  3.2062  1.5778 10.543  3.4335 -7.337224      3.778723  
1 1 1 -16 20  24 o 9.3343  1.7367 1.5201  0.4077  1.8032  0.4474  0.1368  0.9891  12.384  1.8065 6.2842  2.9666 6.100232       3.473337  
1 1 1 -16 21  1  o 53.912  2.3975 30.155  2.5851  30.155  2.5851  ?       ?       53.912  2.3975 ?       ?      ?              ?         
1 1 1 -16 21  2  o 24.341  1.0462 5.8929  0.4920  6.4583  0.8237  5.5792  0.6135  25.193  1.6348 23.489  1.3059 1.703880       2.092378  
1 1 1 -16 21  3  o 30.458  1.5101 9.4164  0.9199  9.4164  0.9199  ?       ?       30.458  1.5101 ?       ?      ?              ?         
1 1 1 -16 21  4  o 25.371  0.9826 6.5146  0.4981  6.4141  0.6871  6.6260  0.7231  25.170  1.3650 25.571  1.4139 -0.4008904     1.965287  
1 1 1 -16 21  5  o 35.891  1.7472 13.345  1.2264  13.030  1.5708  13.836  1.9629  35.497  2.2126 36.286  2.7048 -0.7883415     3.494486  
1 1 1 -16 21  6  o 41.636  1.3503 17.797  1.1234  17.275  1.5494  18.376  1.6312  41.005  1.8892 42.267  1.9296 -1.262531      2.700508  
1 1 1 -16 21  7  o 24.221  1.3225 5.9486  0.6407  5.9486  0.6407  ?       ?       24.221  1.3225 ?       ?      ?              ?         
1 1 1 -16 21  9  o 16.027  1.3131 0.0000  0.0000  ?       ?       2.6106  0.4209  ?       ?      16.027  1.3131 ?              ?         
1 1 1 -16 21  10 o 13.769  1.9794 1.2931  0.3327  3.3966  1.1908  1.1150  0.3465  17.121  3.5924 10.417  1.6632 6.703886       3.958740  
1 1 1 -16 21  11 o 16.108  0.8611 2.6150  0.2760  2.9804  0.4130  2.3200  0.3711  17.118  1.2064 15.098  1.2290 2.019908       1.722136  
1 1 1 -16 21  13 o 15.013  2.9543 0.0000  0.0000  ?       ?       2.6242  0.8554  ?       ?      15.013  2.9543 ?              ?         
1 1 1 -16 21  14 o 23.666  1.2806 6.0481  0.5657  6.3680  0.6992  5.4415  0.9627  24.834  1.4077 22.497  2.1396 2.337200       2.561170  
1 1 1 -16 21  15 o 23.333  1.2111 5.4344  0.4983  5.0566  0.5738  6.5936  1.0051  22.084  1.2990 24.583  2.0443 -2.498178      2.422112  
1 1 1 -16 21  16 o 21.912  1.8620 5.5808  0.7203  8.7698  1.0932  3.1336  0.9577  28.233  1.9360 15.592  3.1812 12.64137       3.723999  
1 1 1 -16 21  18 o 10.737  3.4068 0.0000  0.0000  ?       ?       1.6773  0.8201  ?       ?      10.737  3.4068 ?              ?         
1 1 1 -16 21  19 o 9.9170  2.6285 -0.2852 0.8610  -2.3252 1.0327  4.3671  1.5595  4.7433  2.3891 15.091  4.6827 -10.34758      5.256961  
1 1 1 -16 21  20 o 7.1339  2.0293 0.4496  0.3012  0.3837  0.3179  1.0295  0.9431  5.8818  2.1144 8.3861  3.4644 -2.504364      4.058693  
1 1 1 -16 21  21 o 22.621  2.2768 0.0000  0.0000  ?       ?       6.3705  1.0300  ?       ?      22.621  2.2768 ?              ?         
1 1 1 -16 21  22 o 9.3602  3.4568 0.0000  0.0000  ?       ?       1.5947  0.8548  ?       ?      9.3602  3.4568 ?              ?         
1 1 1 -16 21  23 o 12.602  1.9307 2.7967  0.4845  3.2618  0.5587  1.3861  0.9730  16.857  1.6572 8.3475  3.4878 8.509717       3.861498  
1 1 1 -16 22  1  o 6.4584  1.2526 0.3336  0.2013  -0.0475 0.2667  0.8386  0.3070  4.0168  1.7551 8.9000  1.7877 -4.883202      2.505218  
1 1 1 -16 22  2  o 2.7547  1.3666 -0.6678 0.2850  -0.6678 0.2850  ?       ?       2.7547  1.3666 ?       ?      ?              ?         
1 1 1 -16 22  3  o 33.969  1.6949 11.730  1.1345  14.829  1.7757  9.5927  1.4748  37.678  2.3565 30.260  2.4369 7.418365       3.389899  
1 1 1 -16 22  4  o 27.403  1.3866 0.0000  0.0000  ?       ?       7.6242  0.7599  ?       ?      27.403  1.3866 ?              ?         
1 1 1 -16 22  5  o 4.8762  1.9226 0.0000  0.0000  ?       ?       0.1461  0.2756  ?       ?      4.8762  1.9226 ?              ?         
1 1 1 -16 22  6  o 26.692  1.4618 7.2612  0.7803  7.2612  0.7803  ?       ?       26.692  1.4618 ?       ?      ?              ?         
1 1 1 -16 22  7  o 10.553  1.5317 1.1391  0.3233  1.1391  0.3233  ?       ?       10.553  1.5317 ?       ?      ?              ?         
1 1 1 -16 22  8  o 24.955  1.5271 6.2331  0.6671  7.1481  1.3465  5.9355  0.7679  25.857  2.6038 24.052  1.5963 1.804707       3.054147  
1 1 1 -16 22  9  o 36.291  1.2189 13.493  0.8795  12.364  1.1687  14.967  1.3355  34.583  1.6896 37.999  1.7573 -3.415363      2.437812  
1 1 1 -16 22  10 o 19.873  1.2527 4.0335  0.4979  4.0335  0.4979  ?       ?       19.873  1.2527 ?       ?      ?              ?         
1 1 1 -16 22  11 o 32.697  1.6976 11.172  1.1101  11.172  1.1101  ?       ?       32.697  1.6976 ?       ?      ?              ?         
1 1 1 -16 22  12 o 4.5813  1.3023 0.0257  0.2044  0.2993  0.2867  -0.2568 0.2913  5.6212  2.0095 3.5414  1.6572 2.079877       2.604687  
1 1 1 -16 22  13 o 3.6087  1.6724 -0.2149 0.2877  -0.2149 0.2877  ?       ?       3.6087  1.6724 ?       ?      ?              ?         
1 1 1 -16 22  14 o 20.731  1.5231 4.2347  0.5048  3.8823  0.5572  5.8492  1.1924  19.202  1.4508 22.260  2.6784 -3.058111      3.046143  
1 1 1 -16 22  15 o 14.853  1.8182 3.1959  0.4301  3.8326  0.5080  1.5832  0.8085  19.087  1.3307 10.619  3.3841 8.468189       3.636306  
1 1 1 -16 22  16 o 16.675  1.7492 3.6921  0.4624  4.3201  0.5546  2.2598  0.8376  20.272  1.3680 13.078  3.2198 7.193641       3.498324  
1 1 1 -16 22  17 o 9.8239  1.8941 1.2260  0.3256  1.2367  0.3532  1.1654  0.8401  10.641  1.6595 9.0069  3.4053 1.634000       3.788140  
1 1 1 -16 22  19 o 17.833  1.3141 3.3912  0.4687  3.3912  0.4687  ?       ?       17.833  1.3141 ?       ?      ?              ?         
1 1 1 -16 22  20 o 5.7063  2.1816 0.3638  0.3480  0.3638  0.3480  ?       ?       5.7063  2.1816 ?       ?      ?              ?         
1 1 1 -16 22  21 o 22.451  1.3992 6.2560  0.5730  6.7415  0.7093  5.3445  0.9720  24.655  1.4385 20.247  2.4003 4.407280       2.798321  
1 1 1 -16 22  22 o 15.432  2.0797 4.0172  0.5664  4.7261  0.6781  2.3808  1.0303  20.253  1.6741 10.611  3.8076 9.641872       4.159332  
1 1 1 -16 23  1  o 8.2379  1.8576 0.7259  0.2988  0.7259  0.2988  ?       ?       8.2379  1.8576 ?       ?      ?              ?         
1 1 1 -16 23  2  o 26.562  1.7146 7.2482  0.9109  7.2482  0.9109  ?       ?       26.562  1.7146 ?       ?      ?              ?         
1 1 1 -16 23  3  o 26.704  1.4139 0.0000  0.0000  ?       ?       7.2682  0.7552  ?       ?      26.704  1.4139 ?              ?         
1 1 1 -16 23  5  o 32.317  2.7474 11.247  1.7757  11.247  1.7757  ?       ?       32.317  2.7474 ?       ?      ?              ?         
1 1 1 -16 23  6  o 31.741  1.7097 10.113  0.9866  12.320  1.8959  9.2942  1.1553  33.621  2.8196 29.861  1.9345 3.759699       3.419401  
1 1 1 -16 23  7  o 22.249  1.3598 5.0653  0.6051  5.0653  0.6051  ?       ?       22.249  1.3598 ?       ?      ?              ?         
1 1 1 -16 23  8  o 28.970  1.0815 8.6418  0.6250  9.0524  0.9250  8.2969  0.8478  29.581  1.5636 28.360  1.4946 1.220434       2.163031  
1 1 1 -16 23  9  o 17.124  1.2388 3.0032  0.4243  3.0032  0.4243  ?       ?       17.124  1.2388 ?       ?      ?              ?         
1 1 1 -16 23  12 o 4.3428  1.4863 -0.2627 0.2695  -0.1246 0.2829  -1.6160 0.8859  3.7912  1.7212 4.8944  2.4237 -1.103198      2.972645  
1 1 1 -16 23  13 o 10.043  1.9799 0.0000  0.0000  ?       ?       1.1435  0.3835  ?       ?      10.043  1.9799 ?              ?         
1 1 1 -16 23  14 o 4.3362  1.8861 0.0058  0.3052  0.0058  0.3052  ?       ?       4.3362  1.8861 ?       ?      ?              ?         
1 1 1 -16 23  15 o 10.233  1.7667 1.4609  0.3196  1.5849  0.3512  0.8627  0.7715  12.205  1.4387 8.2609  3.2274 3.944100       3.533497  
1 1 1 -16 23  16 o 14.382  2.9301 2.2160  0.9494  0.4833  1.0859  7.8355  1.9556  7.6687  3.4325 21.096  4.7497 -13.42707      5.860147  
1 1 1 -16 23  17 o 11.737  1.6850 0.9952  0.3014  0.6725  0.3225  3.2268  0.8480  7.4803  2.0808 15.994  2.6510 -8.514023      3.370097  
1 1 1 -16 23  18 o 11.990  1.7865 1.4452  0.3178  1.2643  0.3434  2.5233  0.8384  10.715  1.6025 13.266  3.1936 -2.550494      3.573044  
1 1 1 -16 23  19 o 6.2333  2.8812 0.0000  0.0000  ?       ?       0.0767  0.8466  ?       ?      6.2333  2.8812 ?              ?         
1 1 1 -16 23  20 o 14.888  1.6276 2.5309  0.4846  2.5309  0.4846  ?       ?       14.888  1.6276 ?       ?      ?              ?         
1 1 1 -16 24  1  o 25.040  1.4178 6.4113  0.7100  6.4113  0.7100  ?       ?       25.040  1.4178 ?       ?      ?              ?         
1 1 1 -16 24  2  o 21.854  0.9845 4.7614  0.4105  5.2941  0.7092  4.4929  0.5034  22.687  1.5629 21.021  1.1975 1.666206       1.968954  
1 1 1 -16 24  3  o 12.463  2.1634 1.9630  0.3981  1.2860  1.1892  2.0484  0.4224  10.807  4.0599 14.119  1.4960 -3.311925      4.326771  
1 1 1 -16 24  4  o 18.879  0.9737 3.6695  0.3658  3.9353  0.5064  3.3796  0.5289  19.625  1.2903 18.133  1.4585 1.491869       1.947318  
1 1 1 -16 24  5  o 20.012  1.2531 0.0000  0.0000  ?       ?       4.0939  0.5015  ?       ?      20.012  1.2531 ?              ?         
1 1 1 -16 24  6  o 35.607  1.7318 13.265  1.2333  13.265  1.2333  ?       ?       35.607  1.7318 ?       ?      ?              ?         
1 1 1 -16 24  7  o 26.115  1.0178 6.9466  0.5233  7.6154  0.8297  6.5050  0.6742  27.088  1.5316 25.143  1.3408 1.945063       2.035583  
1 1 1 -16 24  8  o 9.9818  1.5519 1.0354  0.3098  1.0354  0.3098  ?       ?       9.9818  1.5519 ?       ?      ?              ?         
1 1 1 -16 24  10 o 21.117  1.5175 5.0142  0.5717  5.1263  0.6800  4.7439  1.0561  22.028  1.5434 20.206  2.6133 1.821985       3.035048  
1 1 1 -16 24  11 o 6.9013  2.2989 0.0000  0.0000  ?       ?       0.5397  0.3719  ?       ?      6.9013  2.2989 ?              ?         
1 1 1 -16 24  12 o 5.7430  2.1624 0.0000  0.0000  ?       ?       0.3200  0.3377  ?       ?      5.7430  2.1624 ?              ?         
1 1 1 -16 24  13 o 24.037  1.3877 6.0939  0.6671  6.0939  0.6671  ?       ?       24.037  1.3877 ?       ?      ?              ?         
1 1 1 -16 24  14 o 10.277  2.1035 1.3075  0.3508  1.5402  1.0996  1.2812  0.3702  9.7545  3.8422 10.800  1.7136 -1.045871      4.207050  
1 1 1 -16 24  17 o 6.2952  2.0688 0.0497  0.6081  0.1911  0.9988  -0.0336 0.7666  6.6992  3.1090 5.8911  2.7301 0.8080678      4.137597  
1 1 1 -16 24  19 o 12.359  1.9953 2.4167  0.4209  2.5309  0.4662  1.9137  0.9786  14.995  1.5544 9.7218  3.6754 5.273536       3.990518  
1 1 1 -16 25  1  o 14.237  1.6305 3.0308  0.5775  -1.0440 0.9681  5.2812  0.7195  5.9291  2.8439 22.545  1.5957 -16.61619      3.260968  
1 1 1 -16 25  2  o 25.349  1.1074 6.4592  0.5329  7.3627  0.9343  6.0235  0.6488  26.494  1.7631 24.203  1.3402 2.290897       2.214701  
1 1 1 -16 25  4  o 14.740  1.3195 0.0000  0.0000  ?       ?       2.2340  0.3890  ?       ?      14.740  1.3195 ?              ?         
1 1 1 -16 25  5  o 23.652  1.4161 5.7770  0.6699  5.7770  0.6699  ?       ?       23.652  1.4161 ?       ?      ?              ?         
1 1 1 -16 25  6  o 10.481  1.5518 0.0000  0.0000  ?       ?       1.1447  0.3253  ?       ?      10.481  1.5518 ?              ?         
1 1 1 -16 25  8  o 5.6830  1.7942 -0.0586 0.2773  -0.1375 0.2966  0.4888  0.7812  3.8476  1.7509 7.5185  3.1323 -3.670907      3.588445  
1 1 1 -16 25  9  o 21.295  1.3776 0.0000  0.0000  ?       ?       4.7702  0.5867  ?       ?      21.295  1.3776 ?              ?         
1 1 1 -16 25  10 o 12.254  1.0561 1.5963  0.2587  1.5585  0.3607  1.6363  0.3714  12.106  1.4897 12.401  1.4973 -0.2945271     2.112106  
1 1 1 -16 25  11 o 13.368  1.0076 1.8781  0.2665  2.2736  0.3914  1.5361  0.3639  14.720  1.3294 12.015  1.5144 2.704695       2.015111  
1 1 1 -16 25  12 o 12.883  2.1734 2.0933  0.3992  2.4462  1.1618  2.0460  0.4251  11.996  4.0635 13.771  1.5435 -1.774707      4.346783  
1 1 1 -16 25  13 o 14.879  1.3660 2.3546  0.4065  2.3546  0.4065  ?       ?       14.879  1.3660 ?       ?      ?              ?         
1 1 1 -16 25  14 o 8.1255  1.3126 0.7112  0.2380  0.2316  0.3146  1.3527  0.3639  5.1661  2.0488 11.085  1.6413 -5.918813      2.625170  
1 1 1 -16 25  15 o 10.339  1.6759 1.1866  0.3466  1.1866  0.3466  ?       ?       10.339  1.6759 ?       ?      ?              ?         
1 1 1 -16 25  16 o 17.303  1.4316 3.2847  0.4954  3.2847  0.4954  ?       ?       17.303  1.4316 ?       ?      ?              ?         
1 1 1 -16 25  17 o 4.7001  1.6474 -0.5718 0.3504  -0.7057 0.3825  0.1283  0.8746  3.2245  1.5957 6.1757  2.8827 -2.951164      3.294886  
1 1 1 -16 25  18 o 7.6213  1.6053 0.9152  0.3591  1.2779  0.3987  -0.6453 0.8270  10.153  2.0352 5.0892  2.4831 5.064264       3.210587  
1 1 1 -16 26  1  o 27.571  1.0203 7.4229  0.5363  9.4097  0.9469  6.4847  0.6507  30.038  1.5763 25.104  1.2961 4.933979       2.040691  
1 1 1 -16 26  2  o 15.038  0.9698 2.2666  0.2863  2.7366  0.4620  1.9734  0.3649  16.246  1.4218 13.830  1.3192 2.415858       1.939547  
1 1 1 -16 26  3  f 3.5867  1.6794 -0.2592 0.3006  -0.2592 0.3006  ?       ?       3.5867  1.6794 ?       ?      ?              ?         
1 1 1 -16 26  4  o 9.2739  1.9208 0.0000  0.0000  ?       ?       0.9611  0.3443  ?       ?      9.2739  1.9208 ?              ?         
1 1 1 -16 26  6  o 11.310  1.6560 1.9763  0.3732  2.5309  0.4335  0.3873  0.7338  15.510  1.3974 7.1105  3.0027 8.399445       3.311988  
1 1 1 -16 26  7  o 9.5305  1.7298 1.0115  0.3176  1.0115  0.3176  ?       ?       9.5305  1.7298 ?       ?      ?              ?         
1 1 1 -16 26  8  o 12.864  1.4106 1.7435  0.3629  1.7435  0.3629  ?       ?       12.864  1.4106 ?       ?      ?              ?         
1 1 1 -16 26  9  o 13.201  0.9670 1.8316  0.2544  1.6346  0.3497  2.0532  0.3709  12.430  1.4068 13.973  1.3271 -1.543091      1.933931  
1 1 1 -16 26  10 o 15.726  2.1074 4.1319  0.6053  1.5281  1.1392  5.1562  0.7145  9.7023  3.8816 21.750  1.6425 -12.04776      4.214766  
1 1 1 -16 26  11 o 23.724  1.3932 5.9991  0.6611  5.9991  0.6611  ?       ?       23.724  1.3932 ?       ?      ?              ?         
1 1 1 -16 26  12 o 23.190  1.4337 0.0000  0.0000  ?       ?       5.7877  0.6650  ?       ?      23.190  1.4337 ?              ?         
1 1 1 -16 26  13 o 18.008  1.2865 0.0000  0.0000  ?       ?       3.4495  0.4633  ?       ?      18.008  1.2865 ?              ?         
1 1 1 -16 26  15 o 7.2465  1.9836 0.0449  0.3244  -0.2445 0.3489  1.8903  0.8810  3.8238  1.7937 10.669  3.5386 -6.845487      3.967270  
1 1 1 -16 26  16 o 5.2026  1.5495 0.1177  0.3334  0.4808  0.3616  -1.9403 0.8608  6.1930  2.2524 4.2122  2.1284 1.980770       3.098912  
1 1 1 -16 27  1  o 5.8085  1.1989 0.0992  0.2185  0.8432  0.3192  -0.5565 0.2997  8.6383  1.8993 2.9787  1.4637 5.659622       2.397848  
1 1 1 -16 27  2  o 4.6351  1.3200 0.0519  0.2155  0.3256  0.2862  -0.3064 0.3274  5.6338  2.0082 3.6365  1.7138 1.997278       2.640055  
1 1 1 -16 27  3  o 11.020  1.7155 1.7136  0.3348  1.9492  0.3810  0.9141  0.7017  13.575  1.4032 8.4661  3.1309 5.108375       3.430995  
1 1 1 -16 27  4  o 7.6652  1.2930 0.7995  0.3103  1.3288  0.3404  -1.8056 0.7552  11.161  1.5248 4.1690  2.0887 6.992330       2.586067  
1 1 1 -16 27  5  o 21.531  1.4098 4.8820  0.6071  4.8820  0.6071  ?       ?       21.531  1.4098 ?       ?      ?              ?         
1 1 1 -16 27  7  o 24.379  1.0107 6.2874  0.4899  6.7859  0.7430  5.9040  0.6516  25.177  1.4756 23.580  1.3817 1.597157       2.021498  
1 1 1 -16 27  8  o 8.6329  1.5440 1.1715  0.3900  -2.3695 1.1642  1.6192  0.4140  5.1182  2.5753 12.148  1.7039 -7.029430      3.087917  
1 1 1 -16 27  9  o 12.472  1.0959 1.6287  0.2517  1.0315  0.3260  2.5104  0.3961  9.5362  1.7753 15.407  1.2854 -5.871119      2.191773  
1 1 1 -16 27  13 o 19.420  1.9152 4.8661  0.6503  7.5370  0.9617  2.6164  0.8826  25.648  1.8748 13.192  3.3402 12.45524       3.830425  
1 1 1 -16 27  14 o 10.372  1.3446 1.7458  0.4277  3.0222  0.5097  -1.2884 0.7859  16.352  1.5586 4.3923  2.1914 11.95941       2.689183  
1 1 1 -16 27  15 o 16.892  1.7111 3.4400  0.4692  3.1916  0.5321  4.3082  0.9948  16.771  1.5863 17.013  3.0324 -0.2422142     3.422279  
1 1 1 -16 28  1  o 10.135  1.7428 1.0782  0.3054  0.9246  0.3460  1.6192  0.6493  8.9888  1.9783 11.282  2.8700 -2.293213      3.485699  
1 1 1 -16 28  2  o 8.0296  2.0483 0.7513  0.3301  0.7513  0.3301  ?       ?       8.0296  2.0483 ?       ?      ?              ?         
1 1 1 -16 28  3  o 7.5203  1.4356 0.6641  0.2238  0.5401  0.3180  0.7856  0.3150  6.8017  2.1155 8.2388  1.9411 -1.437107      2.871102  
1 1 1 -16 28  4  o 16.971  2.3475 0.0000  0.0000  ?       ?       3.4103  0.7968  ?       ?      16.971  2.3475 ?              ?         
1 1 1 -16 28  5  o 19.074  3.4996 5.1384  1.2852  5.1384  1.2852  ?       ?       19.074  3.4996 ?       ?      ?              ?         
1 1 1 -16 28  6  o 20.280  1.0551 4.4409  0.4237  4.5276  0.5656  4.3300  0.6396  20.619  1.3715 19.941  1.6038 0.6772251      2.110227  
1 1 1 -16 28  8  o 6.9292  2.0633 0.5747  0.3070  0.5747  0.3070  ?       ?       6.9292  2.0633 ?       ?      ?              ?         
1 1 1 -16 28  10 o 10.123  1.8609 0.0000  0.0000  ?       ?       1.2130  0.3627  ?       ?      10.123  1.8609 ?              ?         
1 1 1 -16 28  11 o 18.491  1.4711 3.4131  0.4455  2.9891  0.4933  5.2853  1.0367  16.547  1.4908 20.436  2.5366 -3.888773      2.942191  
1 1 1 -16 28  12 o 8.7227  1.5803 1.2657  0.3480  1.5716  0.3870  -0.0263 0.7954  11.709  1.6526 5.7364  2.6941 5.972490       3.160603  
1 1 1 -16 28  13 o 3.4853  1.6688 -0.3213 0.3297  -0.3213 0.3297  ?       ?       3.4853  1.6688 ?       ?      ?              ?         
1 1 1 -16 29  1  o 16.452  0.9163 2.8066  0.2976  3.2141  0.4691  2.5322  0.3850  17.394  1.3484 15.509  1.2411 1.885504       1.832639  
1 1 1 -16 29  3  o 15.224  1.0528 2.5056  0.3164  3.0206  0.4572  2.0323  0.4383  16.821  1.3591 13.626  1.6084 3.194973       2.105695  
1 1 1 -16 29  4  o 10.058  1.3651 1.5400  0.3399  2.4365  0.4158  -0.2658 0.5901  15.081  1.3785 5.0347  2.3565 10.04587       2.730112  
1 1 1 -16 29  5  o 19.015  1.2616 0.0000  0.0000  ?       ?       3.8351  0.4798  ?       ?      19.015  1.2616 ?              ?         
1 1 1 -16 29  6  o 12.156  1.4871 1.6055  0.3615  1.6055  0.3615  ?       ?       12.156  1.4871 ?       ?      ?              ?         
1 1 1 -16 29  10 o 12.405  1.6699 1.1617  0.3204  0.7211  0.3440  4.0460  0.8802  7.4448  2.1751 17.364  2.5345 -9.919537      3.339898  
1 1 1 -16 29  11 o 14.594  1.5499 2.4018  0.4524  2.4018  0.4524  ?       ?       14.594  1.5499 ?       ?      ?              ?         
1 1 1 -16 30  1  o 3.6280  1.6905 -0.1964 0.2991  -0.1964 0.2991  ?       ?       3.6280  1.6905 ?       ?      ?              ?         
1 1 1 -16 30  2  o 3.1006  1.5184 -0.5293 0.3176  -0.5293 0.3176  ?       ?       3.1006  1.5184 ?       ?      ?              ?         
1 1 1 -16 30  3  o 21.410  1.2342 0.0000  0.0000  ?       ?       4.8882  0.5285  ?       ?      21.410  1.2342 ?              ?         
1 1 1 -16 30  4  o 6.2362  2.5924 0.0000  0.0000  ?       ?       0.4220  0.5333  ?       ?      6.2362  2.5924 ?              ?         
1 1 1 -16 30  5  o 13.012  1.5238 1.8629  0.3966  1.8629  0.3966  ?       ?       13.012  1.5238 ?       ?      ?              ?         
1 1 1 -16 30  6  o 9.1506  1.2257 1.1446  0.3541  2.2759  0.4286  -1.2884 0.6285  14.400  1.4880 3.9009  1.9481 10.49952       2.451427  
1 1 1 -16 30  7  o 5.0683  1.5951 0.1338  0.2823  0.1697  0.3141  -0.0173 0.6442  4.7481  1.9826 5.3885  2.4993 -0.6404157     3.190175  
1 1 1 -16 30  8  o 11.157  1.7271 1.8366  0.3498  2.0331  0.4074  1.2852  0.6825  13.482  1.5110 8.8323  3.1061 4.649400       3.454131  
1 1 1 -16 31  1  o 9.2274  1.6784 0.9730  0.2983  0.9730  0.2983  ?       ?       9.2274  1.6784 ?       ?      ?              ?         
1 1 1 -16 31  2  o 4.9688  1.4283 0.2116  0.2223  0.2457  0.2958  0.1672  0.3371  5.0537  1.9920 4.8839  2.0474 0.1697359      2.856589  
1 1 1 -16 31  3  o 5.2900  1.5569 0.2547  0.2747  0.3777  0.3150  -0.1362 0.5613  5.6578  2.0965 4.9221  2.3021 0.7357259      3.113726  
1 1 1 -16 31  4  o 10.177  1.7201 1.3346  0.3133  1.2836  0.3595  1.4958  0.6391  10.557  1.7026 9.7967  2.9893 0.7604561      3.440186  
1 1 1 -16 31  5  o 6.7055  1.4932 0.6342  0.2858  0.9141  0.3249  -0.3250 0.6014  8.6354  1.9301 4.7756  2.2787 3.859826       2.986302  
1 1 1 -16 32  1  o 10.999  1.5427 1.5659  0.2976  1.6128  0.3523  1.4490  0.5562  12.017  1.4659 9.9809  2.7148 2.036168       3.085346  
1 1 1 -15 -23 4  o 9.5158  1.3926 1.0011  0.2650  1.0011  0.2650  ?       ?       9.5158  1.3926 ?       ?      ?              ?         
1 1 1 -15 -23 5  o 3.5140  1.6836 0.0000  0.0000  ?       ?       -0.3305 0.3369  ?       ?      3.5140  1.6836 ?              ?         
1 1 1 -15 -23 6  o 6.9204  1.2462 0.6201  0.1887  0.7915  0.2352  0.3102  0.3162  8.4837  1.3859 5.3571  2.0716 3.126574       2.492435  
1 1 1 -15 -23 7  o 5.0059  2.0886 0.0000  0.0000  ?       ?       0.2039  0.3481  ?       ?      5.0059  2.0886 ?              ?         
1 1 1 -15 -23 8  o 6.9356  1.3392 0.6226  0.1918  0.6965  0.2334  0.4690  0.3364  7.7575  1.5595 6.1136  2.1775 1.643943       2.678323  
1 1 1 -15 -23 9  o 4.0997  1.9720 -0.4208 0.4738  -0.4208 0.4738  ?       ?       4.0997  1.9720 ?       ?      ?              ?         
1 1 1 -15 -23 10 o 7.5095  1.4650 0.1342  0.3733  -1.3288 0.5109  1.8104  0.5468  3.2921  1.6603 11.727  2.4142 -8.434955      2.930019  
1 1 1 -15 -23 11 o 3.8031  1.3202 -0.7944 0.3582  -1.5845 0.5930  -0.3407 0.4494  3.4773  1.7579 4.1290  1.9701 -0.6516252     2.640367  
1 1 1 -15 -23 12 o 10.930  1.8824 1.6854  0.4136  2.0073  0.5835  1.3602  0.5865  12.317  2.4556 9.5436  2.8538 2.773021       3.764873  
1 1 1 -15 -23 13 o 6.9906  1.7215 0.1413  0.4110  1.5748  0.6177  -0.9980 0.5506  10.224  2.8916 3.7574  1.8690 6.466400       3.442999  
1 1 1 -15 -23 14 o 5.6237  1.7016 -0.1326 0.3826  0.8818  0.6019  -0.8205 0.4956  7.5696  2.8762 3.6777  1.8191 3.891972       3.403233  
1 1 1 -15 -23 15 o 4.5917  1.5435 -0.4312 0.3898  0.0664  0.5812  -0.8382 0.5256  5.3794  2.4488 3.8040  1.8796 1.575322       3.086984  
1 1 1 -15 -23 16 o 4.9780  1.6440 -0.3228 0.4233  0.2746  0.6072  -0.8875 0.5903  5.9112  2.6121 4.0449  1.9970 1.866289       3.288060  
1 1 1 -15 -23 17 f 4.2833  1.4750 -0.6123 0.4051  -0.7293 0.5667  -0.4900 0.5794  4.1115  2.0179 4.4551  2.1520 -0.3435965     2.950066  
1 1 1 -15 -23 18 o 12.160  1.8575 2.1809  0.4742  1.1690  0.6786  3.1465  0.6629  8.3537  3.0809 15.966  2.0758 -7.612522      3.714959  
1 1 1 -15 -22 1  o 3.7293  1.1981 -0.1166 0.1834  -0.2250 0.2245  0.1012  0.3181  2.9344  1.3981 4.5243  1.9461 -1.589908      2.396189  
1 1 1 -15 -22 2  f 10.140  1.3112 1.1216  0.2659  1.1216  0.2659  ?       ?       10.140  1.3112 ?       ?      ?              ?         
1 1 1 -15 -22 3  o 4.4576  1.8180 0.1530  0.2563  0.1530  0.2563  ?       ?       4.4576  1.8180 ?       ?      ?              ?         
1 1 1 -15 -22 4  o 6.5184  1.3233 0.4215  0.1911  0.1892  0.2377  0.8465  0.3215  4.6145  1.7937 8.4222  1.9461 -3.807675      2.646607  
1 1 1 -15 -22 5  o 7.0538  1.5827 0.5690  0.2178  0.5690  0.2178  ?       ?       7.0538  1.5827 ?       ?      ?              ?         
1 1 1 -15 -22 6  o 4.2114  1.6742 0.1432  0.2106  0.1432  0.2106  ?       ?       4.2114  1.6742 ?       ?      ?              ?         
1 1 1 -15 -22 7  o 7.3928  1.2805 0.5624  0.1841  0.3582  0.2221  1.0107  0.3291  5.5479  1.7744 9.2377  1.8467 -3.689788      2.560944  
1 1 1 -15 -22 8  o 9.3377  1.0671 0.9735  0.1851  0.9870  0.2320  0.9498  0.3074  9.6322  1.2040 9.0431  1.7622 0.5890465      2.134293  
1 1 1 -15 -22 9  o 7.8968  1.8903 0.0000  0.0000  ?       ?       0.7405  0.2950  ?       ?      7.8968  1.8903 ?              ?         
1 1 1 -15 -22 10 o 8.7846  1.8057 0.0000  0.0000  ?       ?       0.8971  0.3064  ?       ?      8.7846  1.8057 ?              ?         
1 1 1 -15 -22 11 o 4.4757  1.6328 0.1976  0.1901  0.1976  0.1901  ?       ?       4.4757  1.6328 ?       ?      ?              ?         
1 1 1 -15 -22 13 o 10.421  0.9319 1.1188  0.1832  1.0282  0.2212  1.3163  0.3267  9.8781  1.1197 10.963  1.4900 -1.085098      1.863836  
1 1 1 -15 -22 14 o 7.4483  1.0606 0.7203  0.1945  1.2778  0.2531  -0.0842 0.3041  10.978  1.1528 3.9190  1.7806 7.058590       2.121153  
1 1 1 -15 -22 15 o 4.4459  1.2522 0.0671  0.1671  -0.0782 0.2025  0.3772  0.2959  3.1936  1.4516 5.6982  2.0408 -2.504539      2.504382  
1 1 1 -15 -22 16 f 3.7823  1.3374 -1.1464 0.3988  -0.9673 0.6267  -1.2683 0.5169  4.1705  2.0587 3.3941  1.7078 0.7763784      2.674888  
1 1 1 -15 -22 17 o 7.4547  2.0289 0.6353  0.4382  1.1884  0.6896  0.2608  0.5675  8.9081  3.1232 6.0014  2.5905 2.906715       4.057724  
1 1 1 -15 -22 18 o 4.7657  1.5612 -0.4914 0.4026  -1.5256 0.6153  0.2825  0.5323  3.6468  1.8384 5.8846  2.5238 -2.237852      3.122344  
1 1 1 -15 -22 19 o 11.931  1.5617 1.3313  0.4953  4.6350  0.8382  -0.4406 0.6139  19.218  2.1809 4.6428  2.2360 14.57549       3.123466  
1 1 1 -15 -22 20 o 4.1856  1.4754 -1.1745 0.4819  -0.8043 0.7075  -1.4950 0.6582  4.5765  2.2489 3.7947  1.9106 0.7817614      2.950871  
1 1 1 -15 -22 21 o 7.5477  2.1108 0.8331  0.4569  1.2618  0.7683  0.5985  0.5684  8.4303  3.2361 6.6652  2.7111 1.765156       4.221660  
1 1 1 -15 -21 3  o 7.5314  1.5974 0.6446  0.2333  0.6446  0.2333  ?       ?       7.5314  1.5974 ?       ?      ?              ?         
1 1 1 -15 -21 4  o 10.998  1.1871 1.2754  0.2611  1.2754  0.2611  ?       ?       10.998  1.1871 ?       ?      ?              ?         
1 1 1 -15 -21 5  o 4.4691  1.6610 0.1886  0.1980  0.1886  0.1980  ?       ?       4.4691  1.6610 ?       ?      ?              ?         
1 1 1 -15 -21 6  o 10.590  1.5037 0.0000  0.0000  ?       ?       1.2170  0.3185  ?       ?      10.590  1.5037 ?              ?         
1 1 1 -15 -21 7  o 4.0107  1.1812 0.0680  0.1618  0.1633  0.1955  -0.1392 0.2883  4.3091  1.6386 3.7123  1.7019 0.5967915      2.362457  
1 1 1 -15 -21 8  o 5.2944  1.8021 0.3048  0.2285  0.3048  0.2285  ?       ?       5.2944  1.8021 ?       ?      ?              ?         
1 1 1 -15 -21 9  o 4.1128  1.8872 0.0000  0.0000  ?       ?       -0.1564 0.3554  ?       ?      4.1128  1.8872 ?              ?         
1 1 1 -15 -21 10 o 6.6785  1.0524 -0.1231 0.1786  -0.5004 0.1997  1.3836  0.3990  2.2167  1.1058 11.140  1.7910 -8.923571      2.104826  
1 1 1 -15 -21 11 o 7.0858  1.5642 0.5639  0.2157  0.5639  0.2157  ?       ?       7.0858  1.5642 ?       ?      ?              ?         
1 1 1 -15 -21 12 o 8.4301  1.6635 0.0000  0.0000  ?       ?       0.8015  0.2705  ?       ?      8.4301  1.6635 ?              ?         
1 1 1 -15 -21 13 o 7.1347  1.8674 0.0000  0.0000  ?       ?       0.5942  0.2696  ?       ?      7.1347  1.8674 ?              ?         
1 1 1 -15 -21 14 o 10.133  1.0413 1.0681  0.2110  1.0681  0.2110  ?       ?       10.133  1.0413 ?       ?      ?              ?         
1 1 1 -15 -21 15 o 6.3516  1.9587 0.0000  0.0000  ?       ?       0.4726  0.2734  ?       ?      6.3516  1.9587 ?              ?         
1 1 1 -15 -21 16 o 8.8308  1.2137 0.8236  0.2144  0.8236  0.2144  ?       ?       8.8308  1.2137 ?       ?      ?              ?         
1 1 1 -15 -21 18 o 5.4876  0.9654 0.2593  0.1610  0.6945  0.2125  -0.3281 0.2468  8.0533  1.3192 2.9220  1.4099 5.131326       1.930828  
1 1 1 -15 -21 19 o 6.7716  1.2223 0.5008  0.1700  0.3073  0.2169  0.8089  0.2737  5.2078  1.7559 8.3354  1.7010 -3.127588      2.444681  
1 1 1 -15 -21 20 o 4.5683  1.5521 -0.5448 0.4142  -0.8431 0.5792  -0.2324 0.5927  4.1210  2.0282 5.0156  2.3501 -0.8945680     3.104271  
1 1 1 -15 -21 21 o 4.9946  1.6562 -0.2668 0.4144  0.0407  0.6313  -0.4995 0.5493  5.5987  2.5496 4.3905  2.1146 1.208277       3.312397  
1 1 1 -15 -21 22 o 7.6215  2.0692 0.9240  0.4679  0.5618  0.8020  1.1109  0.5761  6.7484  2.9895 8.4947  2.8615 -1.746311      4.138315  
1 1 1 -15 -21 23 o 12.236  1.7877 1.2333  0.5575  5.2877  1.0512  -0.3528 0.6575  19.550  2.6886 4.9225  2.3569 14.62772       3.575374  
1 1 1 -15 -20 1  o 7.9311  1.6767 0.7523  0.2957  1.1150  0.4535  0.4840  0.3901  9.4075  2.4017 6.4548  2.3402 2.952634       3.353324  
1 1 1 -15 -20 2  o 12.431  1.3591 1.7555  0.3368  1.7782  0.4970  1.7362  0.4580  12.445  1.9966 12.416  1.8445 0.2980518E-01  2.718216  
1 1 1 -15 -20 3  o 12.814  1.9498 1.8629  0.4997  1.8629  0.4997  ?       ?       12.814  1.9498 ?       ?      ?              ?         
1 1 1 -15 -20 4  o 4.3620  1.4425 -0.3062 0.3099  -0.1226 0.4733  -0.4440 0.4100  4.8513  2.2087 3.8727  1.8559 0.9785855      2.884911  
1 1 1 -15 -20 5  o 6.8409  1.6009 0.5258  0.2154  0.5258  0.2154  ?       ?       6.8409  1.6009 ?       ?      ?              ?         
1 1 1 -15 -20 6  o 4.0871  1.0541 0.0166  0.1600  0.3378  0.1931  -0.6873 0.2859  5.5061  1.6358 2.6681  1.3298 2.838076       2.108139  
1 1 1 -15 -20 7  o 3.3900  1.4571 0.0092  0.1781  0.0092  0.1781  ?       ?       3.3900  1.4571 ?       ?      ?              ?         
1 1 1 -15 -20 8  o 5.7593  1.8675 0.0000  0.0000  ?       ?       0.3681  0.2454  ?       ?      5.7593  1.8675 ?              ?         
1 1 1 -15 -20 9  o 10.719  0.9612 1.2990  0.1860  1.6380  0.2485  0.8662  0.2807  12.610  0.9852 8.8289  1.6508 3.781157       1.922456  
1 1 1 -15 -20 10 f 12.199  0.8154 1.5855  0.1937  1.8332  0.2618  1.2858  0.2880  13.344  0.9812 11.055  1.3026 2.288655       1.630827  
1 1 1 -15 -20 11 o 10.508  0.9150 1.1782  0.1762  1.2074  0.2126  1.1143  0.3147  10.828  0.9818 10.188  1.5444 0.6404381      1.830031  
1 1 1 -15 -20 12 o 9.0196  1.0969 0.8443  0.1979  0.8443  0.1979  ?       ?       9.0196  1.0969 ?       ?      ?              ?         
1 1 1 -15 -20 13 o 5.9291  1.2417 0.3922  0.1490  0.3959  0.1760  0.3829  0.2800  5.9717  1.4791 5.8866  1.9948 0.8513880E-01  2.483345  
1 1 1 -15 -20 15 o 8.0996  1.1603 0.6837  0.1677  0.6269  0.1965  0.8366  0.3222  7.7105  1.2739 8.4887  1.9396 -0.7782125     2.320545  
1 1 1 -15 -20 16 o 2.6498  0.9254 -0.4185 0.1596  -0.3835 0.1920  -0.4967 0.2871  2.3458  1.1554 2.9538  1.4459 -0.6080339     1.850788  
1 1 1 -15 -20 17 o 7.3061  1.3624 0.5830  0.1917  0.5830  0.1917  ?       ?       7.3061  1.3624 ?       ?      ?              ?         
1 1 1 -15 -20 18 o 2.7792  0.9508 -0.2974 0.1456  -0.3507 0.1790  -0.1934 0.2502  2.2773  1.1217 3.2811  1.5356 -1.003829      1.901626  
1 1 1 -15 -20 19 o 8.1269  1.7235 0.0000  0.0000  ?       ?       0.7558  0.2716  ?       ?      8.1269  1.7235 ?              ?         
1 1 1 -15 -20 20 o 7.5385  1.0335 0.6911  0.1693  1.2244  0.2334  0.0986  0.2460  10.826  1.0781 4.2514  1.7637 6.574207       2.067086  
1 1 1 -15 -20 21 o 3.7321  1.1171 -0.1157 0.1640  -0.3960 0.2197  0.2376  0.2466  2.5587  1.2560 4.9055  1.8476 -2.346765      2.234112  
1 1 1 -15 -20 22 o 2.2729  1.1437 0.0000  0.0000  ?       ?       -0.6513 0.2330  ?       ?      2.2729  1.1437 ?              ?         
1 1 1 -15 -20 23 o 9.6395  1.9396 1.2770  0.5285  -0.0905 0.7754  2.4631  0.7222  5.8035  2.7111 13.476  2.7745 -7.672059      3.879115  
1 1 1 -15 -20 24 o 10.021  2.1449 1.6250  0.4767  1.4312  0.7570  1.7523  0.6136  9.0482  3.2621 10.994  2.7858 -1.945889      4.289721  
1 1 1 -15 -20 25 o 6.0750  1.9656 -0.0515 0.5253  0.9956  0.8737  -0.6441 0.6574  7.6078  3.2471 4.5423  2.2158 3.065503       3.931102  
1 1 1 -15 -19 1  o 5.3419  1.7369 0.3126  0.2123  0.3126  0.2123  ?       ?       5.3419  1.7369 ?       ?      ?              ?         
1 1 1 -15 -19 4  o 14.120  0.9807 2.0456  0.2769  2.0456  0.2769  ?       ?       14.120  0.9807 ?       ?      ?              ?         
1 1 1 -15 -19 5  o 4.1301  1.1884 0.0947  0.1471  0.0869  0.1799  0.1105  0.2553  3.8239  1.5372 4.4364  1.8129 -0.6124592     2.376863  
1 1 1 -15 -19 6  o 2.9828  1.3603 -0.1008 0.1811  -0.1008 0.1811  ?       ?       2.9828  1.3603 ?       ?      ?              ?         
1 1 1 -15 -19 7  o 9.3896  1.0150 0.9085  0.1906  0.9085  0.1906  ?       ?       9.3896  1.0150 ?       ?      ?              ?         
1 1 1 -15 -19 8  o 4.7410  1.2346 0.1997  0.1537  0.1451  0.2013  0.2761  0.2381  4.2789  1.6533 5.2031  1.8341 -0.9242001     2.469277  
1 1 1 -15 -19 9  o 8.0044  1.6483 0.0000  0.0000  ?       ?       0.7109  0.2548  ?       ?      8.0044  1.6483 ?              ?         
1 1 1 -15 -19 10 f 6.9966  1.8119 0.5432  0.3275  0.5213  0.5308  0.5567  0.4161  7.0071  2.6898 6.9862  2.4283 0.2093744E-01  3.623779  
1 1 1 -15 -19 12 o 8.7134  1.1335 0.7876  0.1975  0.7876  0.1975  ?       ?       8.7134  1.1335 ?       ?      ?              ?         
1 1 1 -15 -19 13 o 7.3488  1.6564 0.0000  0.0000  ?       ?       0.6035  0.2376  ?       ?      7.3488  1.6564 ?              ?         
1 1 1 -15 -19 14 o 20.132  1.1206 0.0000  0.0000  ?       ?       4.1993  0.4512  ?       ?      20.132  1.1206 ?              ?         
1 1 1 -15 -19 15 o 6.7546  1.0926 0.4973  0.1388  0.4874  0.1708  0.5165  0.2378  6.7227  1.3176 6.7865  1.7433 -0.6376696E-01 2.185209  
1 1 1 -15 -19 17 f 3.1779  1.4894 0.0000  0.0000  ?       ?       -0.2057 0.2385  ?       ?      3.1779  1.4894 ?              ?         
1 1 1 -15 -19 18 o 11.167  0.8812 1.3097  0.1862  1.3082  0.2294  1.3126  0.3187  11.247  1.0199 11.087  1.4372 0.1600008      1.762318  
1 1 1 -15 -19 19 o 12.356  0.8540 1.6308  0.2065  1.8354  0.2784  1.3804  0.3079  13.306  1.0462 11.406  1.3499 1.900002       1.707901  
1 1 1 -15 -19 20 o 4.0221  1.0998 0.0049  0.1324  -0.1426 0.1602  0.3229  0.2352  2.6101  1.2228 5.4340  1.8283 -2.823933      2.199537  
1 1 1 -15 -19 23 o 5.1928  1.7872 0.0000  0.0000  ?       ?       0.2975  0.2249  ?       ?      5.1928  1.7872 ?              ?         
1 1 1 -15 -19 25 o 4.0628  2.0612 -2.1775 0.8536  -2.1775 0.8536  ?       ?       4.0628  2.0612 ?       ?      ?              ?         
1 1 1 -15 -19 26 o 8.7125  1.7386 0.9686  0.5158  -1.3272 0.8649  2.2356  0.6425  4.6283  2.3077 12.797  2.6010 -8.168262      3.477173  
1 1 1 -15 -18 1  o 4.4757  1.1750 0.1312  0.1623  0.3265  0.2111  -0.1507 0.2536  5.4816  1.7275 3.4699  1.5931 2.011670       2.349923  
1 1 1 -15 -18 3  o 17.312  0.7358 3.0717  0.2539  3.4566  0.3712  2.7334  0.3480  18.340  1.0119 16.284  1.0684 2.056055       1.471573  
1 1 1 -15 -18 5  o 9.0813  1.3644 0.0000  0.0000  ?       ?       0.8623  0.2478  ?       ?      9.0813  1.3644 ?              ?         
1 1 1 -15 -18 6  o 9.4961  0.8201 0.9100  0.1489  0.8669  0.1834  0.9934  0.2550  9.2091  0.9960 9.7830  1.3032 -0.5738573     1.640231  
1 1 1 -15 -18 7  o 10.219  1.1220 0.0000  0.0000  ?       ?       1.0711  0.2293  ?       ?      10.219  1.1220 ?              ?         
1 1 1 -15 -18 8  o 9.3161  1.2377 -0.1014 0.2059  2.8020  0.6836  -0.3912 0.2160  16.050  2.1296 2.5826  1.2618 13.46692       2.475379  
1 1 1 -15 -18 10 o 5.8152  1.0737 0.3098  0.1224  0.2014  0.1466  0.5592  0.2223  4.4511  1.4432 7.1793  1.5901 -2.728153      2.147411  
1 1 1 -15 -18 11 o 11.525  0.7821 1.4133  0.1724  1.7687  0.2352  1.0010  0.2533  13.200  0.8909 9.8510  1.2857 3.348701       1.564181  
1 1 1 -15 -18 12 o 16.761  0.7080 2.8572  0.2368  2.7513  0.3218  2.9823  0.3496  16.431  0.9792 17.092  1.0227 -0.6609802     1.415907  
1 1 1 -15 -18 13 o 16.656  1.0207 0.0000  0.0000  ?       ?       2.8367  0.3400  ?       ?      16.656  1.0207 ?              ?         
1 1 1 -15 -18 15 o 11.761  1.6704 1.6425  0.3811  1.2788  0.5664  1.9435  0.5153  10.197  2.7243 13.326  1.9335 -3.128603      3.340714  
1 1 1 -15 -18 16 o 7.8087  2.7618 0.0000  0.0000  ?       ?       0.7166  0.5403  ?       ?      7.8087  2.7618 ?              ?         
1 1 1 -15 -18 17 o 6.5214  1.2788 0.4587  0.1608  0.4587  0.1608  ?       ?       6.5214  1.2788 ?       ?      ?              ?         
1 1 1 -15 -18 18 o 11.135  0.7928 1.2914  0.1723  1.6568  0.2491  0.9563  0.2385  12.700  0.9806 9.5706  1.2459 3.129007       1.585540  
1 1 1 -15 -18 19 o 2.6123  1.2310 -0.1768 0.1689  -0.1768 0.1689  ?       ?       2.6123  1.2310 ?       ?      ?              ?         
1 1 1 -15 -18 20 o 10.220  1.0141 1.0781  0.2073  1.0781  0.2073  ?       ?       10.220  1.0141 ?       ?      ?              ?         
1 1 1 -15 -18 21 o 4.1868  1.1640 0.1338  0.1418  0.1756  0.1749  0.0536  0.2424  4.3076  1.5665 4.0659  1.7219 0.2416706      2.327908  
1 1 1 -15 -18 22 f 10.252  1.0427 1.0908  0.2138  1.0908  0.2138  ?       ?       10.252  1.0427 ?       ?      ?              ?         
1 1 1 -15 -18 23 o 2.3068  0.8079 -0.4282 0.1393  -0.3745 0.1915  -0.4886 0.2031  2.3503  1.1577 2.2633  1.1271 0.8701158E-01  1.615711  
1 1 1 -15 -18 24 f 6.2316  1.1131 0.4303  0.1370  0.3769  0.1769  0.5103  0.2167  5.7806  1.5127 6.6827  1.6332 -0.9021444     2.226144  
1 1 1 -15 -18 25 o 3.1034  1.4408 0.0000  0.0000  ?       ?       -0.1385 0.2148  ?       ?      3.1034  1.4408 ?              ?         
1 1 1 -15 -18 26 o 8.9774  1.2790 0.0000  0.0000  ?       ?       0.8636  0.2296  ?       ?      8.9774  1.2790 ?              ?         
1 1 1 -15 -18 27 o 11.258  2.4023 2.0809  0.5694  2.5946  0.9447  1.7878  0.7135  11.958  3.6315 10.558  3.1459 1.399356       4.804672  
1 1 1 -15 -17 1  o 5.3571  1.2780 0.2964  0.1609  0.2825  0.2112  0.3157  0.2484  5.2042  1.7326 5.5099  1.8790 -0.3057117     2.555928  
1 1 1 -15 -17 2  o 4.9767  1.1918 0.2388  0.1649  0.4002  0.1953  -0.1622 0.3079  6.0608  1.5911 3.8926  1.7747 2.168183       2.383534  
1 1 1 -15 -17 3  o 8.9586  1.2014 1.0204  0.1969  1.3667  0.2470  0.4163  0.3262  11.576  1.0666 6.3409  2.1531 5.235467       2.402864  
1 1 1 -15 -17 4  o 6.7842  1.1122 0.5540  0.1551  0.7298  0.1918  0.2217  0.2637  8.4545  1.1341 5.1139  1.9135 3.340590       2.224392  
1 1 1 -15 -17 5  o 11.499  0.8979 1.3586  0.1942  1.3627  0.2377  1.3506  0.3366  11.575  1.0267 11.422  1.4734 0.1525459      1.795807  
1 1 1 -15 -17 6  o 9.0576  1.5022 0.0000  0.0000  ?       ?       0.8504  0.2721  ?       ?      9.0576  1.5022 ?              ?         
1 1 1 -15 -17 7  o 10.396  1.1303 0.0000  0.0000  ?       ?       1.1030  0.2350  ?       ?      10.396  1.1303 ?              ?         
1 1 1 -15 -17 8  f 7.4608  0.9054 0.5777  0.1254  0.5717  0.1552  0.5888  0.2128  7.4977  1.0351 7.4239  1.4857 0.7372713E-01  1.810704  
1 1 1 -15 -17 9  o 4.4916  1.6907 0.0000  0.0000  ?       ?       0.1626  0.2064  ?       ?      4.4916  1.6907 ?              ?         
1 1 1 -15 -17 10 o 9.9157  1.1065 0.4845  0.1334  0.3734  0.1381  2.0347  0.5158  5.9411  1.2043 13.890  1.8566 -7.949211      2.213022  
1 1 1 -15 -17 11 o 23.133  1.1230 0.0000  0.0000  ?       ?       5.4588  0.5196  ?       ?      23.133  1.1230 ?              ?         
1 1 1 -15 -17 12 o 10.166  1.1088 0.0000  0.0000  ?       ?       1.0539  0.2254  ?       ?      10.166  1.1088 ?              ?         
1 1 1 -15 -17 13 o 4.7143  1.4076 0.2326  0.1427  0.2326  0.1427  ?       ?       4.7143  1.4076 ?       ?      ?              ?         
1 1 1 -15 -17 14 o 10.115  1.0538 0.0000  0.0000  ?       ?       1.0415  0.2132  ?       ?      10.115  1.0538 ?              ?         
1 1 1 -15 -17 15 o 2.1972  1.0657 -0.2448 0.1468  -0.2448 0.1468  ?       ?       2.1972  1.0657 ?       ?      ?              ?         
1 1 1 -15 -17 18 o 6.8641  1.7214 0.0704  0.4309  -1.4764 0.6740  1.1400  0.5605  4.1151  2.0498 9.6132  2.7660 -5.498049      3.442704  
1 1 1 -15 -17 19 o 15.965  1.0594 0.0000  0.0000  ?       ?       2.6252  0.3383  ?       ?      15.965  1.0594 ?              ?         
1 1 1 -15 -17 20 o 11.198  1.1026 0.0000  0.0000  ?       ?       1.2987  0.2469  ?       ?      11.198  1.1026 ?              ?         
1 1 1 -15 -17 21 o 19.743  1.1029 4.0255  0.4355  4.0255  0.4355  ?       ?       19.743  1.1029 ?       ?      ?              ?         
1 1 1 -15 -17 22 o 4.5882  1.6375 0.2068  0.1903  0.2068  0.1903  ?       ?       4.5882  1.6375 ?       ?      ?              ?         
1 1 1 -15 -17 23 o 10.212  0.8173 1.0201  0.1615  0.7938  0.2011  1.4320  0.2712  8.7174  1.1532 11.706  1.1585 -2.989044      1.634596  
1 1 1 -15 -17 24 o 6.0542  1.0960 0.4218  0.1366  0.5248  0.1847  0.2975  0.2029  6.9044  1.3862 5.2040  1.6982 1.700379       2.192097  
1 1 1 -15 -17 25 o 3.9814  1.6314 0.0000  0.0000  ?       ?       0.0914  0.2073  ?       ?      3.9814  1.6314 ?              ?         
1 1 1 -15 -17 26 o 2.6811  1.2579 -0.1508 0.1718  -0.1508 0.1718  ?       ?       2.6811  1.2579 ?       ?      ?              ?         
1 1 1 -15 -17 27 f 6.5197  0.9673 0.3771  0.1436  0.0344  0.1804  0.9694  0.2372  3.4946  1.4830 9.5448  1.2425 -6.050232      1.934680  
1 1 1 -15 -17 28 o 3.2205  1.0066 -0.1323 0.1469  0.1192  0.1970  -0.4469 0.2203  3.9876  1.6063 2.4534  1.2134 1.534112       2.013120  
1 1 1 -15 -16 1  o 13.683  0.7352 1.9492  0.1959  2.3541  0.2704  1.5015  0.2843  15.246  0.8867 12.119  1.1730 3.126983       1.470374  
1 1 1 -15 -16 2  o 4.2858  1.7456 0.0000  0.0000  ?       ?       0.0881  0.2359  ?       ?      4.2858  1.7456 ?              ?         
1 1 1 -15 -16 3  o 13.327  0.9274 1.7994  0.2472  1.7994  0.2472  ?       ?       13.327  0.9274 ?       ?      ?              ?         
1 1 1 -15 -16 4  o 15.064  0.6843 2.2856  0.2047  2.7045  0.3012  1.9264  0.2789  16.348  0.9213 13.780  1.0121 2.567583       1.368640  
1 1 1 -15 -16 5  o 7.6341  0.9281 0.7167  0.1424  1.2758  0.1946  0.0717  0.2090  11.240  0.8655 4.0285  1.6421 7.211137       1.856231  
1 1 1 -15 -16 6  o 13.286  0.6574 1.7545  0.1725  1.6086  0.2234  1.9698  0.2713  12.621  0.8851 13.952  0.9723 -1.331286      1.314848  
1 1 1 -15 -16 7  o 6.1892  1.5681 0.0000  0.0000  ?       ?       0.4096  0.1944  ?       ?      6.1892  1.5681 ?              ?         
1 1 1 -15 -16 9  o 2.5736  0.8657 -0.1649 0.1093  -0.1264 0.1283  -0.2669 0.2088  2.3387  1.0954 2.8086  1.3407 -0.4698627     1.731324  
1 1 1 -15 -16 10 o 8.0935  0.8946 0.6973  0.1309  0.7375  0.1613  0.6198  0.2241  8.5428  0.9439 7.6443  1.5199 0.8985219      1.789196  
1 1 1 -15 -16 11 o 15.090  0.7349 2.2986  0.2181  2.2624  0.2829  2.3518  0.3426  14.961  0.9454 15.220  1.1254 -0.2588167     1.469778  
1 1 1 -15 -16 12 o 18.038  0.9579 3.2907  0.3455  3.2907  0.3455  ?       ?       18.038  0.9579 ?       ?      ?              ?         
1 1 1 -15 -16 13 o 13.162  0.6594 1.7523  0.1735  1.7815  0.2445  1.7227  0.2464  13.274  0.9208 13.050  0.9441 0.2243938      1.318793  
1 1 1 -15 -16 14 o 8.9102  0.9018 0.8028  0.1607  0.8028  0.1607  ?       ?       8.9102  0.9018 ?       ?      ?              ?         
1 1 1 -15 -16 15 f 4.8953  1.3475 0.2539  0.1360  0.2539  0.1360  ?       ?       4.8953  1.3475 ?       ?      ?              ?         
1 1 1 -15 -16 16 o 7.5232  0.9477 0.6423  0.1357  1.0695  0.1924  0.2198  0.1913  10.271  0.9366 4.7758  1.6478 5.494842       1.895352  
1 1 1 -15 -16 17 o 5.9933  1.3086 0.3829  0.1525  0.3829  0.1525  ?       ?       5.9933  1.3086 ?       ?      ?              ?         
1 1 1 -15 -16 18 o 11.133  0.8894 1.2556  0.1980  1.2556  0.1980  ?       ?       11.133  0.8894 ?       ?      ?              ?         
1 1 1 -15 -16 19 o 19.236  0.7424 3.6895  0.2820  4.3779  0.4437  3.2231  0.3652  20.697  1.0719 17.775  1.0273 2.922693       1.484710  
1 1 1 -15 -16 20 o 7.5547  2.9941 0.5761  0.6716  0.5761  0.6716  ?       ?       7.5547  2.9941 ?       ?      ?              ?         
1 1 1 -15 -16 21 o 6.2203  1.8141 0.1344  0.4204  -0.6747 0.6786  0.6384  0.5355  4.9598  2.3794 7.4809  2.7391 -2.521120      3.628290  
1 1 1 -15 -16 22 o 11.162  1.0219 1.2825  0.2281  1.2825  0.2281  ?       ?       11.162  1.0219 ?       ?      ?              ?         
1 1 1 -15 -16 23 o 8.4591  0.9949 0.7621  0.1553  0.3555  0.2052  1.3061  0.2374  5.6699  1.6868 11.248  1.0553 -5.578518      1.989713  
1 1 1 -15 -16 25 o 5.3166  1.8740 0.0000  0.0000  ?       ?       0.3000  0.2486  ?       ?      5.3166  1.8740 ?              ?         
1 1 1 -15 -16 26 o 7.6027  1.0359 0.6562  0.1505  0.7602  0.1990  0.5174  0.2300  8.5003  1.1707 6.7052  1.7093 1.795142       2.071794  
1 1 1 -15 -16 27 o 9.8739  1.2174 0.0000  0.0000  ?       ?       1.0380  0.2404  ?       ?      9.8739  1.2174 ?              ?         
1 1 1 -15 -16 28 f 7.6449  1.5460 0.0000  0.0000  ?       ?       0.6596  0.2281  ?       ?      7.6449  1.5460 ?              ?         
1 1 1 -15 -16 29 o 2.4813  1.2001 -0.2582 0.1825  -0.2582 0.1825  ?       ?       2.4813  1.2001 ?       ?      ?              ?         
1 1 1 -15 -15 1  o 9.1534  1.5790 0.9525  0.2907  0.6913  0.4391  1.1561  0.3877  7.9587  2.4879 10.348  1.9450 -2.389351      3.157988  
1 1 1 -15 -15 2  o 18.359  1.1040 3.4719  0.4040  3.4401  0.5948  3.4990  0.5504  18.258  1.6288 18.460  1.4908 -0.2020950     2.207993  
1 1 1 -15 -15 3  o 4.3217  1.4016 -0.5229 0.2789  0.0951  0.4566  -0.8907 0.3522  5.6740  2.3810 2.9693  1.4794 2.704706       2.803186  
1 1 1 -15 -15 4  o 9.1014  1.6187 0.9062  0.2877  0.8786  0.4753  0.9222  0.3614  8.9536  2.5378 9.2492  2.0101 -0.2956057     3.237436  
1 1 1 -15 -15 5  o 16.140  0.6694 2.6191  0.2153  2.9551  0.3135  2.3193  0.2961  17.120  0.9156 15.159  0.9768 1.961438       1.338826  
1 1 1 -15 -15 6  o 11.326  0.6904 1.2763  0.1526  1.7198  0.2303  0.9290  0.2038  13.065  0.8814 9.5865  1.0629 3.478627       1.380818  
1 1 1 -15 -15 7  o 17.951  0.9994 0.0000  0.0000  ?       ?       3.2531  0.3588  ?       ?      17.951  0.9994 ?              ?         
1 1 1 -15 -15 8  o 20.101  0.7269 4.0398  0.2907  4.5180  0.4385  3.6648  0.3884  21.150  1.0367 19.052  1.0192 2.098202       1.453802  
1 1 1 -15 -15 9  o 17.326  0.6814 2.9846  0.2336  2.7485  0.3049  3.3203  0.3636  16.514  0.9232 18.137  1.0024 -1.623816      1.362747  
1 1 1 -15 -15 10 o 15.560  0.7308 2.4513  0.2258  2.8236  0.3225  2.0936  0.3162  16.731  0.9638 14.388  1.0987 2.342697       1.461586  
1 1 1 -15 -15 11 o 15.510  0.6697 2.4239  0.2071  2.3978  0.2809  2.4549  0.3064  15.424  0.9107 15.597  0.9821 -0.1725502     1.339429  
1 1 1 -15 -15 12 o 9.1838  0.7005 0.8189  0.1252  0.7205  0.1565  0.9935  0.2085  8.4533  0.9258 9.9144  1.0514 -1.461063      1.400936  
1 1 1 -15 -15 13 o 22.766  1.0132 5.1718  0.4546  5.9678  0.7219  4.6487  0.5852  24.167  1.4936 21.366  1.3696 2.801044       2.026488  
1 1 1 -15 -15 14 o 18.461  0.8455 3.4392  0.3104  3.2973  0.4138  3.6217  0.4692  18.039  1.1470 18.883  1.2424 -0.8447933     1.690921  
1 1 1 -15 -15 16 f 8.5631  0.9525 0.7415  0.1631  0.7415  0.1631  ?       ?       8.5631  0.9525 ?       ?      ?              ?         
1 1 1 -15 -15 17 f 19.788  0.7686 3.9690  0.3033  4.0973  0.4493  3.8617  0.4110  20.071  1.1193 19.504  1.0536 0.5670471      1.537152  
1 1 1 -15 -15 18 o 17.409  1.0822 0.0000  0.0000  ?       ?       3.0850  0.3768  ?       ?      17.409  1.0822 ?              ?         
1 1 1 -15 -15 19 o 6.4187  1.4996 0.0000  0.0000  ?       ?       0.4431  0.1892  ?       ?      6.4187  1.4996 ?              ?         
1 1 1 -15 -15 20 o 3.3440  0.9919 -0.0011 0.1136  -0.0746 0.1497  0.0989  0.1746  2.7868  1.2596 3.9011  1.5327 -1.114300      1.983859  
1 1 1 -15 -15 21 o 8.6391  0.8514 0.6917  0.1324  0.4070  0.1620  1.2652  0.2299  6.1516  1.3533 11.127  1.0333 -4.975043      1.702711  
1 1 1 -15 -15 22 o 4.3371  1.5634 0.1747  0.1739  0.1747  0.1739  ?       ?       4.3371  1.5634 ?       ?      ?              ?         
1 1 1 -15 -15 23 o 9.8348  3.0383 0.0000  0.0000  ?       ?       1.2828  0.6575  ?       ?      9.8348  3.0383 ?              ?         
1 1 1 -15 -15 24 o 9.9947  1.0588 1.0296  0.2116  1.0296  0.2116  ?       ?       9.9947  1.0588 ?       ?      ?              ?         
1 1 1 -15 -15 25 o 11.644  1.3749 0.4972  0.1698  0.3519  0.1737  3.6701  0.8116  5.6216  1.5116 17.667  2.2971 -12.04489      2.749815  
1 1 1 -15 -15 26 o 4.4679  1.5922 0.1976  0.1799  0.1976  0.1799  ?       ?       4.4679  1.5922 ?       ?      ?              ?         
1 1 1 -15 -15 27 o 4.4320  1.0947 0.1504  0.1462  0.3628  0.1905  -0.1542 0.2281  5.6596  1.6074 3.2045  1.4866 2.455122       2.189457  
1 1 1 -15 -15 28 o 4.4040  1.0699 0.0736  0.1455  -0.2287 0.1973  0.4344  0.2155  2.7100  1.2960 6.0979  1.7028 -3.387857      2.139862  
1 1 1 -15 -15 30 f 8.4142  1.2623 0.7666  0.2124  0.7666  0.2124  ?       ?       8.4142  1.2623 ?       ?      ?              ?         
1 1 1 -15 -14 1  o 24.052  0.8009 5.8515  0.3848  5.9770  0.5599  5.7391  0.5299  24.291  1.1524 23.813  1.1125 0.4780979      1.601820  
1 1 1 -15 -14 2  o 14.577  0.6699 2.1449  0.1951  2.2244  0.2737  2.0627  0.2782  14.855  0.9211 14.299  0.9729 0.5566444      1.339779  
1 1 1 -15 -14 3  o 9.6929  0.7277 0.9570  0.1378  0.9939  0.1787  0.9028  0.2163  9.9358  0.8993 9.4499  1.1443 0.4859447      1.455366  
1 1 1 -15 -14 4  o 22.251  0.7748 4.9703  0.3438  4.6209  0.4653  5.3905  0.5102  21.396  1.0873 23.106  1.1041 -1.709703      1.549567  
1 1 1 -15 -14 5  o 24.493  0.8171 6.0383  0.3994  5.6829  0.5435  6.4554  0.5888  23.715  1.1460 25.271  1.1650 -1.556236      1.634207  
1 1 1 -15 -14 6  o 20.198  0.7293 4.0989  0.2935  4.2887  0.4375  3.9436  0.3959  20.616  1.0609 19.779  1.0008 0.8371353      1.458510  
1 1 1 -15 -14 7  o 23.997  1.2409 5.7814  0.5856  6.5374  0.9359  5.2949  0.7507  25.227  1.8549 22.767  1.6487 2.459877       2.481724  
1 1 1 -15 -14 8  o 25.649  1.3199 6.5572  0.6666  5.5951  0.8568  8.0324  1.0609  23.348  1.8348 27.950  1.8979 -4.601948      2.639791  
1 1 1 -15 -14 9  o 17.387  1.3027 3.0172  0.4464  3.6539  0.7084  2.5978  0.5748  18.857  1.8782 15.916  1.8058 2.940815       2.605480  
1 1 1 -15 -14 10 f 18.436  1.0416 0.0000  0.0000  ?       ?       3.4280  0.3841  ?       ?      18.436  1.0416 ?              ?         
1 1 1 -15 -14 11 o 10.442  0.6502 1.0945  0.1352  1.0639  0.1819  1.1323  0.2021  10.282  0.8846 10.603  0.9531 -0.3202934     1.300393  
1 1 1 -15 -14 12 o 24.327  0.8307 5.9195  0.4014  6.5332  0.6129  5.4584  0.5312  25.413  1.2059 23.242  1.1428 2.170565       1.661397  
1 1 1 -15 -14 13 o 13.466  0.8545 1.8239  0.2301  1.8239  0.2301  ?       ?       13.466  0.8545 ?       ?      ?              ?         
1 1 1 -15 -14 15 o 14.086  0.6749 1.9843  0.1893  2.2268  0.2826  1.7868  0.2550  14.861  0.9509 13.311  0.9579 1.549813       1.349742  
1 1 1 -15 -14 16 o 13.991  0.7387 1.9813  0.2061  2.1598  0.2923  1.8048  0.2907  14.625  0.9993 13.358  1.0881 1.267766       1.477339  
1 1 1 -15 -14 17 o 21.282  1.1018 0.0000  0.0000  ?       ?       4.5858  0.4690  ?       ?      21.282  1.1018 ?              ?         
1 1 1 -15 -14 18 o 16.005  1.0250 2.5937  0.3281  2.5937  0.3281  ?       ?       16.005  1.0250 ?       ?      ?              ?         
1 1 1 -15 -14 20 o 4.7019  1.4486 0.2292  0.1496  0.2292  0.1496  ?       ?       4.7019  1.4486 ?       ?      ?              ?         
1 1 1 -15 -14 22 o 6.6450  0.7508 0.3218  0.1506  1.2335  0.2161  -0.5392 0.2100  11.010  0.9812 2.2797  1.1368 8.730512       1.501638  
1 1 1 -15 -14 24 o 8.1564  1.9041 0.7675  0.4675  -0.4472 0.7906  1.4207  0.5798  5.6730  2.6705 10.640  2.7151 -4.966799      3.808274  
1 1 1 -15 -14 26 o 6.6623  1.0066 0.4900  0.1330  0.6158  0.1863  0.3591  0.1901  7.6605  1.2158 5.6641  1.6047 1.996341       2.013291  
1 1 1 -15 -14 27 o 13.759  0.7679 1.9446  0.2098  2.2218  0.3209  1.7377  0.2772  14.597  1.0992 12.921  1.0727 1.675252       1.535874  
1 1 1 -15 -14 28 o 7.4084  1.0880 0.6161  0.1632  0.9676  0.2376  0.3025  0.2244  9.5585  1.2428 5.2583  1.7861 4.300257       2.175904  
1 1 1 -15 -14 29 o 9.1485  0.9120 0.9077  0.1659  0.8378  0.2407  0.9711  0.2290  8.7664  1.3727 9.5307  1.2011 -0.7643080     1.824010  
1 1 1 -15 -13 2  o 17.024  0.9516 0.0000  0.0000  ?       ?       2.9186  0.3240  ?       ?      17.024  0.9516 ?              ?         
1 1 1 -15 -13 3  o 7.6475  1.0317 0.5893  0.1578  0.5893  0.1578  ?       ?       7.6475  1.0317 ?       ?      ?              ?         
1 1 1 -15 -13 4  o 24.205  0.8157 5.9107  0.3949  5.8753  0.5543  5.9472  0.5627  24.132  1.1484 24.278  1.1588 -0.1452751     1.631418  
1 1 1 -15 -13 5  o 32.895  1.0284 10.960  0.6761  10.630  0.9353  11.320  0.9785  32.382  1.4442 33.409  1.4645 -1.026989      2.056804  
1 1 1 -15 -13 6  o 29.549  0.9491 8.8366  0.5607  8.7699  0.8025  8.9002  0.7836  29.435  1.3632 29.663  1.3208 -0.2288761     1.898133  
1 1 1 -15 -13 7  o 18.717  0.7018 3.4682  0.2592  3.8747  0.4084  3.1939  0.3355  19.615  1.0410 17.820  0.9414 1.794910       1.403520  
1 1 1 -15 -13 8  o 26.689  0.8838 7.1736  0.4708  7.5245  0.6941  6.8746  0.6406  27.287  1.2718 26.091  1.2276 1.195543       1.767663  
1 1 1 -15 -13 9  o 12.175  1.3360 2.0598  0.2482  2.6778  0.2984  0.6713  0.4472  16.319  0.9141 8.0313  2.5107 8.288102       2.671911  
1 1 1 -15 -13 10 o 4.5900  1.2504 0.2198  0.1179  0.2198  0.1179  ?       ?       4.5900  1.2504 ?       ?      ?              ?         
1 1 1 -15 -13 11 o 16.334  1.3732 2.7401  0.4430  2.2146  0.6152  3.3062  0.6386  14.671  2.0966 17.997  1.7741 -3.326650      2.746477  
1 1 1 -15 -13 12 o 10.979  1.8491 1.2347  0.3818  1.5555  0.6733  1.0827  0.4635  11.927  2.8562 10.032  2.3491 1.895306       3.698126  
1 1 1 -15 -13 13 o 16.556  0.6506 2.7460  0.2148  2.8968  0.3185  2.6201  0.2910  16.970  0.9384 16.142  0.9015 0.8273678      1.301251  
1 1 1 -15 -13 14 o 8.5487  1.0138 0.0000  0.0000  ?       ?       0.7363  0.1733  ?       ?      8.5487  1.0138 ?              ?         
1 1 1 -15 -13 15 o 6.5116  1.0513 0.4277  0.1369  0.4277  0.1369  ?       ?       6.5116  1.0513 ?       ?      ?              ?         
1 1 1 -15 -13 16 o 28.874  1.3071 0.0000  0.0000  ?       ?       8.4501  0.7548  ?       ?      28.874  1.3071 ?              ?         
1 1 1 -15 -13 17 o 22.404  0.8384 5.0381  0.3731  5.4382  0.5687  4.7357  0.4945  23.169  1.2272 21.639  1.1425 1.529619       1.676726  
1 1 1 -15 -13 18 o 18.805  0.8676 3.5873  0.3263  3.6717  0.4651  3.5055  0.4578  19.024  1.2224 18.587  1.2315 0.4375172      1.735166  
1 1 1 -15 -13 19 o 6.7805  0.8773 0.4413  0.1181  0.1259  0.1511  0.9362  0.1893  3.9344  1.4533 9.6266  0.9831 -5.692216      1.754577  
1 1 1 -15 -13 20 o 21.788  0.8332 4.7568  0.3594  5.3413  0.5589  4.3447  0.4693  22.898  1.2204 20.677  1.1348 2.220558       1.666467  
1 1 1 -15 -13 21 o 22.196  0.8309 5.0266  0.3688  4.9688  0.5169  5.0864  0.5263  22.067  1.1712 22.324  1.1788 -0.2566624     1.661755  
1 1 1 -15 -13 22 o 17.797  0.7703 3.0668  0.2657  3.9118  0.4489  2.6114  0.3296  19.571  1.1469 16.023  1.0286 3.547859       1.540608  
1 1 1 -15 -13 23 f 13.038  3.4974 2.1380  0.9310  2.1380  0.9310  ?       ?       13.038  3.4974 ?       ?      ?              ?         
1 1 1 -15 -13 24 o 3.7750  1.5601 0.0591  0.1914  0.0591  0.1914  ?       ?       3.7750  1.5601 ?       ?      ?              ?         
1 1 1 -15 -13 25 o 7.4227  3.0010 0.0000  0.0000  ?       ?       0.5734  0.6912  ?       ?      7.4227  3.0010 ?              ?         
1 1 1 -15 -13 26 o 5.3845  1.8165 -0.5857 0.5289  -0.5939 0.8342  -0.5802 0.6838  5.6682  2.6980 5.1008  2.4330 0.5673981      3.633013  
1 1 1 -15 -13 27 o 7.0001  1.6195 0.0000  0.0000  ?       ?       0.5512  0.2224  ?       ?      7.0001  1.6195 ?              ?         
1 1 1 -15 -13 28 o 3.8344  1.6301 0.0000  0.0000  ?       ?       0.0414  0.2187  ?       ?      3.8344  1.6301 ?              ?         
1 1 1 -15 -13 29 o 5.5272  1.2047 0.3215  0.1623  0.5432  0.2321  0.1095  0.2270  6.8687  1.6975 4.1858  1.7098 2.682828       2.409319  
1 1 1 -15 -13 30 o 9.6864  1.0128 1.0109  0.1815  0.6344  0.2396  1.5180  0.2781  7.4059  1.6592 11.967  1.1619 -4.560926      2.025551  
1 1 1 -15 -13 31 o 5.0845  1.8600 0.0000  0.0000  ?       ?       0.2866  0.2469  ?       ?      5.0845  1.8600 ?              ?         
1 1 1 -15 -12 1  o 24.898  1.1392 0.0000  0.0000  ?       ?       6.2526  0.5673  ?       ?      24.898  1.1392 ?              ?         
1 1 1 -15 -12 2  o 9.1358  1.0676 0.0000  0.0000  ?       ?       0.8408  0.1951  ?       ?      9.1358  1.0676 ?              ?         
1 1 1 -15 -12 4  o 36.652  1.1321 13.629  0.8298  13.462  1.1712  13.798  1.1758  36.423  1.6078 36.880  1.5941 -0.4575119     2.264124  
1 1 1 -15 -12 5  o 22.094  0.7630 4.8763  0.3354  5.2405  0.5069  4.5928  0.4472  22.818  1.1108 21.370  1.0463 1.448830       1.525974  
1 1 1 -15 -12 6  o 28.768  1.0731 8.4240  0.5970  8.1566  0.9689  8.5877  0.7580  28.353  1.7087 29.182  1.2988 -0.8285046     2.146287  
1 1 1 -15 -12 7  o 22.962  0.7707 5.2943  0.3536  5.0655  0.4884  5.5465  0.5127  22.442  1.0882 23.483  1.0917 -1.041019      1.541443  
1 1 1 -15 -12 8  o 20.896  0.7491 4.3781  0.3126  4.0726  0.4302  4.7198  0.4550  20.125  1.0689 21.667  1.0499 -1.542198      1.498295  
1 1 1 -15 -12 9  o 23.337  0.9239 5.4485  0.4164  5.3291  0.5222  5.6572  0.6902  23.012  1.1345 23.662  1.4585 -0.6495323     1.847792  
1 1 1 -15 -12 10 o 12.268  0.8371 1.5102  0.2054  1.5102  0.2054  ?       ?       12.268  0.8371 ?       ?      ?              ?         
1 1 1 -15 -12 11 o 8.7435  1.0075 0.0000  0.0000  ?       ?       0.7685  0.1762  ?       ?      8.7435  1.0075 ?              ?         
1 1 1 -15 -12 12 o 12.191  0.9068 0.0000  0.0000  ?       ?       1.4931  0.2211  ?       ?      12.191  0.9068 ?              ?         
1 1 1 -15 -12 13 o 9.2470  0.9191 0.8595  0.1700  0.8595  0.1700  ?       ?       9.2470  0.9191 ?       ?      ?              ?         
1 1 1 -15 -12 14 o 17.889  1.4245 3.2998  0.4936  3.2191  0.7985  3.3498  0.6280  17.651  2.2619 18.127  1.7323 -0.4756680     2.848983  
1 1 1 -15 -12 15 o 3.8623  1.4401 0.1154  0.1491  0.1154  0.1491  ?       ?       3.8623  1.4401 ?       ?      ?              ?         
1 1 1 -15 -12 16 o 13.746  0.6734 1.8985  0.1850  1.8043  0.2563  2.0008  0.2672  13.390  0.9571 14.101  0.9474 -0.7111530     1.346761  
1 1 1 -15 -12 17 o 2.6904  1.2372 0.0000  0.0000  ?       ?       -0.1159 0.1537  ?       ?      2.6904  1.2372 ?              ?         
1 1 1 -15 -12 18 o 9.5496  0.7082 0.9020  0.1336  1.1309  0.2037  0.7293  0.1769  10.595  0.9612 8.5037  1.0402 2.091808       1.416313  
1 1 1 -15 -12 19 o 40.565  1.3005 16.960  1.0548  16.465  1.4732  17.482  1.5109  39.954  1.8436 41.176  1.8347 -1.221851      2.601005  
1 1 1 -15 -12 20 o 12.107  0.8086 1.4286  0.1916  1.9169  0.3043  1.1077  0.2467  13.762  1.1057 10.453  1.1802 3.309220       1.617174  
1 1 1 -15 -12 21 o 27.952  0.9620 7.8566  0.5311  8.8071  0.8341  7.2084  0.6888  29.322  1.4223 26.581  1.2957 2.740690       1.923991  
1 1 1 -15 -12 22 o 23.609  0.9071 5.6021  0.4235  6.4160  0.6623  5.0392  0.5508  25.015  1.3238 22.202  1.2404 2.812338       1.814142  
1 1 1 -15 -12 23 o 12.453  1.5852 2.7886  0.3688  -0.3414 0.8778  3.4595  0.4064  6.4871  2.9722 18.419  1.1032 -11.93212      3.170349  
1 1 1 -15 -12 24 o 3.3301  1.4762 -0.0557 0.1960  -0.0557 0.1960  ?       ?       3.3301  1.4762 ?       ?      ?              ?         
1 1 1 -15 -12 25 o 7.0843  1.7838 0.4023  0.2085  0.3561  0.2187  0.8625  0.6904  5.7100  1.7501 8.4586  3.1089 -2.748662      3.567618  
1 1 1 -15 -12 26 o 6.1160  1.0243 0.2902  0.1601  -0.0822 0.2068  0.8480  0.2531  3.2832  1.4824 8.9489  1.4140 -5.665681      2.048651  
1 1 1 -15 -12 27 o 11.388  1.8859 1.6649  0.5840  -0.1877 0.8729  3.1658  0.7857  6.3132  2.9209 16.463  2.3864 -10.14958      3.771827  
1 1 1 -15 -12 28 o 2.4851  1.2300 -0.4882 0.2275  -0.4882 0.2275  ?       ?       2.4851  1.2300 ?       ?      ?              ?         
1 1 1 -15 -12 29 o 6.6355  1.2199 0.4830  0.1693  0.2950  0.2233  0.7370  0.2595  5.2138  1.7815 8.0572  1.6670 -2.843425      2.439840  
1 1 1 -15 -12 30 o 7.1559  1.9250 0.0000  0.0000  ?       ?       0.6142  0.2816  ?       ?      7.1559  1.9250 ?              ?         
1 1 1 -15 -12 31 o 3.5181  1.5739 -0.0481 0.2281  -0.0481 0.2281  ?       ?       3.5181  1.5739 ?       ?      ?              ?         
1 1 1 -15 -12 32 o 10.068  1.3005 1.1039  0.2619  1.1039  0.2619  ?       ?       10.068  1.3005 ?       ?      ?              ?         
1 1 1 -15 -11 2  o 14.377  0.6711 2.0607  0.1923  1.8838  0.2591  2.2776  0.2868  13.696  0.9458 15.059  0.9524 -1.363010      1.342233  
1 1 1 -15 -11 3  o 31.190  1.3361 9.8861  0.8328  9.7056  1.1505  10.085  1.2070  30.899  1.8617 31.481  1.9169 -0.5823402     2.672188  
1 1 1 -15 -11 4  o 28.829  1.2352 8.3166  0.7043  7.7177  0.9181  9.1731  1.0980  27.604  1.6630 30.055  1.8267 -2.451086      2.470340  
1 1 1 -15 -11 5  o 20.425  0.8577 3.8226  0.3148  3.4032  0.3635  5.0803  0.6295  18.408  0.9874 22.442  1.4026 -4.033884      1.715306  
1 1 1 -15 -11 6  f 15.631  1.1770 2.6741  0.2939  2.1339  0.6174  2.8324  0.3341  14.469  2.1334 16.794  0.9948 -2.325826      2.353960  
1 1 1 -15 -11 7  o 12.828  0.8524 0.0000  0.0000  ?       ?       1.6505  0.2187  ?       ?      12.828  0.8524 ?              ?         
1 1 1 -15 -11 8  o 30.148  1.3560 0.0000  0.0000  ?       ?       9.1582  0.8176  ?       ?      30.148  1.3560 ?              ?         
1 1 1 -15 -11 9  o 17.585  1.0063 3.1054  0.3539  3.1054  0.3539  ?       ?       17.585  1.0063 ?       ?      ?              ?         
1 1 1 -15 -11 10 o 30.489  0.9775 9.3646  0.5958  9.1311  0.8270  9.6164  0.8591  30.096  1.3739 30.882  1.3909 -0.7863312     1.955056  
1 1 1 -15 -11 11 o 30.548  0.9726 9.3109  0.5905  8.5340  0.7836  10.332  0.8984  29.094  1.3467 32.002  1.4036 -2.907475      1.945204  
1 1 1 -15 -11 12 o 19.721  0.7261 3.8870  0.2856  4.2095  0.4237  3.6186  0.3865  20.465  1.0352 18.976  1.0184 1.489067       1.452165  
1 1 1 -15 -11 13 o 25.981  0.8718 6.7998  0.4526  6.7861  0.6534  6.8123  0.6276  25.952  1.2590 26.010  1.2064 -0.5807495E-01 1.743667  
1 1 1 -15 -11 14 o 26.563  0.8799 6.9926  0.4618  7.8550  0.7245  6.4021  0.5994  27.911  1.2978 25.215  1.1886 2.696211       1.759871  
1 1 1 -15 -11 15 o 22.736  1.1046 0.0000  0.0000  ?       ?       5.2050  0.5023  ?       ?      22.736  1.1046 ?              ?         
1 1 1 -15 -11 16 o 12.995  1.9318 1.8451  0.4770  1.6378  0.7890  1.9645  0.5987  12.180  3.1981 13.809  2.1678 -1.629468      3.863588  
1 1 1 -15 -11 17 o 19.532  0.7906 3.6885  0.3021  3.0906  0.3821  4.6853  0.4933  17.511  1.0909 21.552  1.1444 -4.041008      1.581108  
1 1 1 -15 -11 18 f 13.812  0.6745 1.9078  0.1855  1.7970  0.2482  2.0478  0.2791  13.364  0.9285 14.261  0.9785 -0.8972836     1.348919  
1 1 1 -15 -11 19 o 15.669  0.7270 2.4597  0.2270  2.2188  0.3078  2.7470  0.3362  14.832  1.0377 16.506  1.0184 -1.674016      1.453920  
1 1 1 -15 -11 20 o 17.789  0.7961 3.1900  0.2828  3.3907  0.4138  3.0140  0.3874  18.312  1.1299 17.266  1.1219 1.045902       1.592239  
1 1 1 -15 -11 21 o 3.5018  1.5746 0.0000  0.0000  ?       ?       -0.1042 0.2309  ?       ?      3.5018  1.5746 ?              ?         
1 1 1 -15 -11 22 o 15.383  0.8313 2.3964  0.2552  2.6245  0.3732  2.1961  0.3497  16.071  1.1611 14.695  1.1900 1.375954       1.662593  
1 1 1 -15 -11 23 o 7.0843  1.1317 0.5399  0.1566  0.5270  0.2202  0.5530  0.2227  6.9973  1.6068 7.1713  1.5942 -0.1739416     2.263467  
1 1 1 -15 -11 24 o 9.1405  1.0214 0.8331  0.1753  0.5557  0.2246  1.2655  0.2805  7.1737  1.6059 11.107  1.2626 -3.933513      2.042867  
1 1 1 -15 -11 25 o 21.048  2.2922 0.0000  0.0000  ?       ?       4.8706  0.9649  ?       ?      21.048  2.2922 ?              ?         
1 1 1 -15 -11 26 o 7.3730  1.2762 0.6099  0.1884  0.4886  0.2630  0.7378  0.2701  6.5902  1.8944 8.1558  1.7104 -1.565572      2.552327  
1 1 1 -15 -11 27 o 12.160  1.1984 1.5371  0.2915  1.5371  0.2915  ?       ?       12.160  1.1984 ?       ?      ?              ?         
1 1 1 -15 -11 28 o 9.5904  2.3654 0.7797  0.6152  2.7608  1.0908  -0.1447 0.7451  13.277  3.8713 5.9044  2.7191 7.372170       4.730751  
1 1 1 -15 -11 29 o 7.8426  1.2034 0.6584  0.1880  0.4397  0.2439  0.9782  0.2950  6.1890  1.8385 9.4962  1.5532 -3.307228      2.406760  
1 1 1 -15 -11 30 o 12.744  0.9790 1.5941  0.2361  2.5933  0.3989  1.0555  0.2929  15.622  1.2768 9.8649  1.4845 5.757187       1.958033  
1 1 1 -15 -11 31 o 4.4474  1.9107 0.0000  0.0000  ?       ?       0.0814  0.3060  ?       ?      4.4474  1.9107 ?              ?         
1 1 1 -15 -11 32 o 9.3377  1.1484 1.0173  0.2055  1.1077  0.2751  0.9031  0.3091  10.034  1.3708 8.6409  1.8428 1.393537       2.296799  
1 1 1 -15 -10 1  o 10.993  0.6356 1.1981  0.1375  1.5371  0.2062  0.9268  0.1845  12.379  0.8330 9.6070  0.9603 2.771682       1.271266  
1 1 1 -15 -10 2  o 28.680  0.9053 8.2606  0.5185  7.9282  0.7103  8.6399  0.7588  28.066  1.2654 29.294  1.2951 -1.228184      1.810625  
1 1 1 -15 -10 3  o 13.336  0.6294 1.7861  0.1672  1.9845  0.2384  1.5937  0.2347  14.068  0.8472 12.604  0.9312 1.464514       1.258886  
1 1 1 -15 -10 4  o 38.205  1.1670 14.633  0.8873  13.742  1.1853  15.769  1.3382  36.901  1.6060 39.509  1.6936 -2.608288      2.333999  
1 1 1 -15 -10 5  f 12.055  0.5960 1.4371  0.1427  1.2732  0.1893  1.6526  0.2172  11.270  0.8400 12.840  0.8456 -1.569422      1.191939  
1 1 1 -15 -10 6  o 31.046  1.1564 9.7665  0.6932  9.5523  1.1327  9.8947  0.8765  30.736  1.8427 31.356  1.3977 -0.6193218     2.312790  
1 1 1 -15 -10 7  o 8.6759  0.7039 0.7590  0.1205  0.7805  0.1591  0.7301  0.1844  8.8230  0.9016 8.5288  1.0812 0.2941723      1.407821  
1 1 1 -15 -10 8  o 12.355  0.9985 0.0000  0.0000  ?       ?       1.5313  0.2467  ?       ?      12.355  0.9985 ?              ?         
1 1 1 -15 -10 9  o 36.745  1.1536 13.620  0.8478  13.500  1.2018  13.740  1.1961  36.581  1.6426 36.909  1.6203 -0.3284569     2.307261  
1 1 1 -15 -10 10 o 29.081  0.9464 8.5086  0.5504  8.3934  0.7792  8.6232  0.7776  28.883  1.3490 29.278  1.3279 -0.3953495     1.892875  
1 1 1 -15 -10 11 o 27.220  0.8940 7.3585  0.4817  8.0815  0.7482  6.8468  0.6294  28.341  1.3201 26.099  1.2058 2.241400       1.787920  
1 1 1 -15 -10 12 f 12.834  0.6694 1.6345  0.1698  1.3148  0.2285  2.0287  0.2537  11.445  0.9984 14.222  0.8921 -2.776922      1.338889  
1 1 1 -15 -10 13 o 13.340  0.6939 1.7849  0.1850  1.7112  0.2576  1.8635  0.2659  13.056  0.9867 13.625  0.9758 -0.5691090     1.387704  
1 1 1 -15 -10 14 o 12.417  0.9353 1.5479  0.2323  1.5479  0.2323  ?       ?       12.417  0.9353 ?       ?      ?              ?         
1 1 1 -15 -10 15 o 24.601  0.8881 6.0547  0.4342  6.4647  0.6599  5.7418  0.5765  25.323  1.3030 23.879  1.2071 1.444136       1.776173  
1 1 1 -15 -10 16 o 26.824  0.9046 7.2137  0.4840  6.7007  0.6554  7.8287  0.7176  25.783  1.2710 27.866  1.2876 -2.082905      1.809293  
1 1 1 -15 -10 17 o 34.438  1.1001 12.028  0.7572  12.086  1.0926  11.975  1.0503  34.509  1.5830 34.367  1.5280 0.1423111      2.200175  
1 1 1 -15 -10 18 o 24.261  1.5014 6.0779  0.7236  5.8863  1.0771  6.2356  0.9770  23.866  2.2565 24.656  1.9813 -0.7894611     3.002874  
1 1 1 -15 -10 19 o 13.973  1.0640 0.0000  0.0000  ?       ?       1.9676  0.2973  ?       ?      13.973  1.0640 ?              ?         
1 1 1 -15 -10 20 o 21.576  0.8375 4.6274  0.3583  4.0188  0.4725  5.4509  0.5496  19.935  1.1852 23.217  1.1837 -3.282202      1.675024  
1 1 1 -15 -10 21 o 20.617  0.8431 4.3155  0.3463  4.1328  0.5059  4.4766  0.4750  20.192  1.2526 21.042  1.1287 -0.8497849     1.686155  
1 1 1 -15 -10 22 o 3.1516  1.0485 -0.2880 0.1731  -0.1334 0.2456  -0.4402 0.2438  3.5358  1.6048 2.7675  1.3499 0.7683012      2.097086  
1 1 1 -15 -10 23 o 7.4096  1.2204 0.5636  0.1926  0.9157  0.2845  0.2658  0.2616  9.4383  1.5070 5.3808  1.9200 4.057438       2.440775  
1 1 1 -15 -10 24 o 11.924  0.8834 1.4384  0.2076  1.8236  0.3107  1.1280  0.2789  13.367  1.1621 10.480  1.3308 2.887043       1.766805  
1 1 1 -15 -10 25 o 7.1483  1.8497 0.5591  0.2664  0.5591  0.2664  ?       ?       7.1483  1.8497 ?       ?      ?              ?         
1 1 1 -15 -10 27 o 17.389  0.8697 3.1452  0.3000  3.2175  0.4560  3.0900  0.3984  17.522  1.3011 17.256  1.1543 0.2662811      1.739344  
1 1 1 -15 -10 28 o 5.7260  1.3733 0.3515  0.1896  0.4131  0.2545  0.2745  0.2843  6.0899  1.8923 5.3620  1.9908 0.7278562      2.746648  
1 1 1 -15 -10 29 o 6.9829  2.0950 0.2617  0.6012  -1.5264 1.1618  0.9157  0.7026  5.6592  2.7958 8.3066  3.1207 -2.647470      4.189922  
1 1 1 -15 -10 31 o 3.4574  1.6389 0.0000  0.0000  ?       ?       -0.2781 0.3050  ?       ?      3.4574  1.6389 ?              ?         
1 1 1 -15 -10 32 o 3.8711  1.2312 -0.1110 0.2131  0.1001  0.2800  -0.4013 0.3284  4.3859  1.8537 3.3562  1.6210 1.029694       2.462458  
1 1 1 -15 -10 33 o 2.8341  1.4108 0.0000  0.0000  ?       ?       -0.6830 0.3170  ?       ?      2.8341  1.4108 ?              ?         
1 1 1 -15 -9  1  o 38.255  1.7010 14.798  1.2918  15.966  1.9758  13.925  1.7072  39.533  2.4989 36.977  2.3084 2.556065       3.401940  
1 1 1 -15 -9  2  o 45.576  1.3750 21.019  1.2533  21.056  1.7789  20.982  1.7661  45.615  1.9499 45.538  1.9392 0.7760620E-01  2.750026  
1 1 1 -15 -9  3  o 62.879  1.9006 40.330  2.3881  39.224  3.2952  41.553  3.4658  61.987  2.6580 63.771  2.7174 -1.783875      3.801177  
1 1 1 -15 -9  4  o 33.176  1.0299 11.067  0.6832  10.803  0.9534  11.346  0.9794  32.769  1.4548 33.583  1.4581 -0.8135262     2.059744  
1 1 1 -15 -9  5  o 7.0187  1.1603 0.0000  0.0000  ?       ?       0.4944  0.1629  ?       ?      7.0187  1.1603 ?              ?         
1 1 1 -15 -9  6  o 19.835  0.7312 3.9353  0.2897  3.7358  0.3976  4.1610  0.4229  19.301  1.0301 20.369  1.0381 -1.068369      1.462443  
1 1 1 -15 -9  7  o 16.232  0.9706 0.0000  0.0000  ?       ?       2.6413  0.3151  ?       ?      16.232  0.9706 ?              ?         
1 1 1 -15 -9  8  o 42.495  1.6362 17.685  1.2547  16.902  1.4695  19.790  2.4107  40.938  1.7947 44.051  2.7362 -3.113110      3.272301  
1 1 1 -15 -9  9  f 40.236  1.7084 16.432  1.3740  16.797  1.9847  16.095  1.9040  40.659  2.4407 39.813  2.3912 0.8459282      3.416813  
1 1 1 -15 -9  10 o 65.544  2.8475 44.867  3.7311  44.067  5.1828  45.729  5.3756  64.964  3.9890 66.124  4.0648 -1.160110      5.695092  
1 1 1 -15 -9  11 o 38.534  1.1960 14.971  0.9217  14.828  1.3023  15.115  1.3048  38.348  1.6980 38.720  1.6849 -0.3721886     2.392083  
1 1 1 -15 -9  12 o 30.203  0.9813 9.1750  0.5927  9.1143  0.8377  9.2358  0.8388  30.102  1.3915 30.303  1.3840 -0.2009506     1.962545  
1 1 1 -15 -9  13 o 14.671  0.7402 2.1313  0.2155  2.3948  0.3311  1.9377  0.2838  15.446  1.0717 13.896  1.0212 1.549989       1.480326  
1 1 1 -15 -9  14 o 40.809  1.2644 16.832  1.0309  17.135  1.4972  16.558  1.4216  41.150  1.8192 40.468  1.7564 0.6819611      2.528759  
1 1 1 -15 -9  15 o 8.6297  1.3559 0.0000  0.0000  ?       ?       0.7502  0.2340  ?       ?      8.6297  1.3559 ?              ?         
1 1 1 -15 -9  16 o 13.581  0.7846 1.8586  0.2127  1.7458  0.3037  1.9671  0.2980  13.173  1.1526 13.989  1.0650 -0.8164978     1.569258  
1 1 1 -15 -9  17 o 20.457  1.1636 4.2122  0.4761  4.2122  0.4761  ?       ?       20.457  1.1636 ?       ?      ?              ?         
1 1 1 -15 -9  18 o 22.291  0.8506 5.0082  0.3792  5.0693  0.5413  4.9494  0.5314  22.424  1.2069 22.158  1.1991 0.2656612      1.701288  
1 1 1 -15 -9  19 o 37.650  1.8228 14.654  1.3662  13.264  1.8306  16.402  2.0525  35.660  2.5668 39.640  2.5888 -3.980923      3.645602  
1 1 1 -15 -9  20 o 9.6548  1.1119 0.8146  0.1957  0.2938  0.2371  1.9278  0.3467  5.4998  1.8358 13.810  1.2551 -8.310045      2.223864  
1 1 1 -15 -9  21 f 10.961  1.3675 0.0000  0.0000  ?       ?       1.2195  0.2998  ?       ?      10.961  1.3675 ?              ?         
1 1 1 -15 -9  22 o 19.173  1.1800 3.7224  0.4525  3.7224  0.4525  ?       ?       19.173  1.1800 ?       ?      ?              ?         
1 1 1 -15 -9  23 o 22.293  0.8987 5.0490  0.4004  5.1410  0.5788  4.9645  0.5546  22.483  1.2871 22.103  1.2546 0.3801422      1.797361  
1 1 1 -15 -9  24 f 6.1198  1.3664 0.3849  0.2072  0.5848  0.2677  0.0864  0.3272  7.3464  1.8272 4.8933  2.0321 2.453166       2.732789  
1 1 1 -15 -9  25 o 18.084  0.9516 3.2516  0.3365  4.4105  0.5278  2.4583  0.4367  20.734  1.2729 15.434  1.4148 5.300423       1.903123  
1 1 1 -15 -9  26 o 17.305  0.8629 3.0699  0.2983  3.0334  0.4108  3.1105  0.4338  17.206  1.1937 17.404  1.2464 -0.1982460     1.725814  
1 1 1 -15 -9  27 o 5.3756  1.3098 0.1559  0.2019  -0.1650 0.2656  0.5953  0.3108  3.5326  1.6254 7.2186  2.0543 -3.685995      2.619550  
1 1 1 -15 -9  28 o 3.7204  1.6428 -0.0381 0.2395  -0.0381 0.2395  ?       ?       3.7204  1.6428 ?       ?      ?              ?         
1 1 1 -15 -9  29 f 6.6167  2.1804 0.0000  0.0000  ?       ?       0.5076  0.3345  ?       ?      6.6167  2.1804 ?              ?         
1 1 1 -15 -9  30 o 6.5512  2.1844 -0.5016 0.6728  0.8245  1.2029  -1.1053 0.8116  8.2241  3.6500 4.8782  2.4009 3.345873       4.368786  
1 1 1 -15 -9  31 o 8.5537  1.2859 0.9092  0.2289  1.3645  0.3106  0.3678  0.3387  11.273  1.3777 5.8341  2.1717 5.439123       2.571843  
1 1 1 -15 -9  33 o 8.2119  1.3721 0.8685  0.2350  1.1134  0.3105  0.5405  0.3594  9.9413  1.5618 6.4824  2.2564 3.458934       2.744236  
1 1 1 -15 -8  1  o 50.385  1.5231 25.571  1.5289  24.171  2.0547  27.307  2.2885  48.864  2.1024 51.907  2.2044 -3.042431      3.046255  
1 1 1 -15 -8  2  o 17.714  0.6892 3.1371  0.2438  3.3118  0.3566  2.9837  0.3341  18.176  0.9810 17.252  0.9683 0.9232807      1.378399  
1 1 1 -15 -8  3  o 41.331  1.8182 17.349  1.5029  17.128  2.1202  17.572  2.1307  41.064  2.5816 41.597  2.5611 -0.5336151     3.636500  
1 1 1 -15 -8  4  o 34.564  1.5804 12.080  1.0917  12.013  1.5700  12.142  1.5192  34.464  2.2777 34.663  2.1913 -0.1992111     3.160715  
1 1 1 -15 -8  5  o 47.009  1.9952 0.0000  0.0000  ?       ?       22.282  1.8758  ?       ?      47.009  1.9952 ?              ?         
1 1 1 -15 -8  6  o 23.820  0.8143 5.6766  0.3873  5.9023  0.5676  5.4799  0.5298  24.261  1.1698 23.379  1.1330 0.8824234      1.628561  
1 1 1 -15 -8  7  o 28.318  0.9279 8.0446  0.5254  8.1441  0.7527  7.9501  0.7337  28.488  1.3211 28.148  1.3033 0.3400269      1.855816  
1 1 1 -15 -8  8  o 32.875  1.4895 10.856  0.9794  10.856  0.9794  ?       ?       32.875  1.4895 ?       ?      ?              ?         
1 1 1 -15 -8  9  o 68.935  2.0754 48.352  2.8606  47.619  3.9881  49.129  4.1054  68.405  2.9151 69.465  2.9550 -1.059639      4.150881  
1 1 1 -15 -8  10 o 33.855  1.0916 11.399  0.7350  10.328  0.9793  12.781  1.1123  32.055  1.5276 35.656  1.5597 -3.600796      2.183179  
1 1 1 -15 -8  11 o 64.206  2.7655 42.644  3.5472  43.970  5.1658  41.461  4.8794  65.117  3.9666 63.294  3.8546 1.822323       5.530959  
1 1 1 -15 -8  12 o 15.266  0.8361 2.3305  0.2548  2.4825  0.3743  2.1993  0.3478  15.727  1.1901 14.804  1.1747 0.9234962      1.672215  
1 1 1 -15 -8  13 o 28.333  1.3022 0.0000  0.0000  ?       ?       8.0652  0.7379  ?       ?      28.333  1.3022 ?              ?         
1 1 1 -15 -8  14 o 28.421  1.3281 0.0000  0.0000  ?       ?       8.1198  0.7549  ?       ?      28.421  1.3281 ?              ?         
1 1 1 -15 -8  15 o 35.605  1.1419 12.689  0.8097  11.726  1.0862  13.894  1.2147  34.100  1.5928 37.111  1.6366 -3.011185      2.283731  
1 1 1 -15 -8  16 o 26.126  0.9276 6.8313  0.4833  6.2900  0.6556  7.4756  0.7152  24.999  1.3113 27.253  1.3122 -2.254147      1.855122  
1 1 1 -15 -8  17 o 32.200  1.0621 10.368  0.6777  11.207  1.0460  9.7606  0.8896  33.297  1.5707 31.103  1.4301 2.193918       2.124216  
1 1 1 -15 -8  18 o 18.237  0.8083 3.3271  0.2939  3.0652  0.3981  3.6410  0.4359  17.453  1.1405 19.021  1.1457 -1.568087      1.616608  
1 1 1 -15 -8  19 o 7.7622  1.2736 0.6337  0.1949  0.5129  0.2684  0.7684  0.2834  6.9748  1.8808 8.5496  1.7179 -1.574807      2.547211  
1 1 1 -15 -8  20 o 14.162  2.1073 2.4382  0.5592  1.3707  0.9641  2.9795  0.6865  11.289  3.7017 17.036  2.0149 -5.746736      4.214558  
1 1 1 -15 -8  21 o 39.472  1.2638 15.809  0.9907  16.983  1.5117  14.925  1.3116  40.711  1.8567 38.233  1.7152 2.478573       2.527688  
1 1 1 -15 -8  22 o 30.056  1.0582 9.1836  0.6335  9.3090  0.9420  9.0801  0.8560  30.221  1.5586 29.891  1.4319 0.3298931      2.116493  
1 1 1 -15 -8  23 o 14.434  1.2697 0.0000  0.0000  ?       ?       2.1157  0.3665  ?       ?      14.434  1.2697 ?              ?         
1 1 1 -15 -8  24 o 4.2166  1.2515 -0.1711 0.2121  0.2508  0.2959  -0.6164 0.3041  5.4617  2.0306 2.9714  1.4637 2.490210       2.503099  
1 1 1 -15 -8  25 o 14.094  1.0468 1.9650  0.2889  1.5845  0.3681  2.5753  0.4662  12.390  1.4853 15.798  1.4753 -3.408695      2.093508  
1 1 1 -15 -8  26 o 19.230  1.2152 0.0000  0.0000  ?       ?       3.7865  0.4674  ?       ?      19.230  1.2152 ?              ?         
1 1 1 -15 -8  27 o 6.7626  2.1927 0.0000  0.0000  ?       ?       0.5044  0.3384  ?       ?      6.7626  2.1927 ?              ?         
1 1 1 -15 -8  28 o 3.2387  1.5672 0.0000  0.0000  ?       ?       -0.4507 0.3125  ?       ?      3.2387  1.5672 ?              ?         
1 1 1 -15 -8  30 o 8.0521  2.2402 0.2741  0.3397  2.1565  1.1182  0.0827  0.3565  11.277  3.9747 4.8269  2.0676 6.450319       4.480317  
1 1 1 -15 -8  32 o 3.6670  1.7475 0.0000  0.0000  ?       ?       -0.3078 0.3509  ?       ?      3.6670  1.7475 ?              ?         
1 1 1 -15 -8  33 o 4.6860  1.4030 0.1389  0.2318  0.2450  0.2878  -0.0573 0.3913  4.9719  1.9634 4.4001  2.0047 0.5718279      2.805961  
1 1 1 -15 -7  1  o 26.924  0.8721 7.2703  0.4695  7.0908  0.6578  7.4565  0.6703  26.585  1.2372 27.263  1.2293 -0.6774635     1.744133  
1 1 1 -15 -7  2  o 41.856  1.2755 17.603  1.0668  16.991  1.4723  18.279  1.5481  41.093  1.7914 42.618  1.8162 -1.524952      2.551000  
1 1 1 -15 -7  3  o 12.318  0.6238 1.4157  0.1483  1.0737  0.1844  2.0425  0.2496  10.354  0.8904 14.282  0.8739 -3.927401      1.247584  
1 1 1 -15 -7  4  o 48.381  1.4612 23.581  1.4139  23.595  2.0003  23.568  1.9988  48.394  2.0667 48.367  2.0663 0.2736282E-01  2.922472  
1 1 1 -15 -7  5  o 56.825  2.0887 33.338  2.2960  30.287  3.6523  35.332  2.9523  54.520  3.3495 59.131  2.4964 -4.610779      4.177471  
1 1 1 -15 -7  6  o 73.145  3.1661 54.924  4.6096  51.917  6.1663  58.734  6.9400  70.958  4.3450 75.332  4.6062 -4.374535      6.332196  
1 1 1 -15 -7  7  o 27.518  1.2215 7.9712  0.6311  6.4188  1.0319  8.8990  0.7977  25.249  2.0434 29.788  1.3391 -4.538450      2.443060  
1 1 1 -15 -7  8  o 49.946  1.8423 25.095  1.7315  24.837  2.1124  25.624  3.0230  49.650  2.1273 50.243  3.0084 -0.5931702     3.684547  
1 1 1 -15 -7  9  f 46.347  1.4213 21.534  1.3123  22.665  1.9620  20.618  1.7654  47.434  2.0681 45.260  1.9503 2.174316       2.842639  
1 1 1 -15 -7  10 o 65.666  1.9776 43.576  2.5911  41.735  3.5212  45.751  3.8267  64.176  2.7434 67.157  2.8491 -2.981438      3.955182  
1 1 1 -15 -7  11 o 55.556  1.6841 30.820  1.8551  28.527  2.4376  33.976  2.8598  53.151  2.2930 57.961  2.4670 -4.810356      3.368124  
1 1 1 -15 -7  12 o 23.195  0.9152 5.3581  0.4226  5.8195  0.6358  4.9926  0.5658  24.081  1.3200 22.308  1.2681 1.773333       1.830402  
1 1 1 -15 -7  13 o 15.431  0.9357 2.2472  0.2799  1.7903  0.3485  3.0779  0.4698  13.354  1.3046 17.508  1.3416 -4.153897      1.871382  
1 1 1 -15 -7  14 o 43.695  1.3505 19.224  1.1772  19.920  1.7393  18.635  1.5990  44.413  1.9581 42.977  1.8603 1.436081       2.700944  
1 1 1 -15 -7  15 o 58.713  1.7867 35.101  2.0980  34.975  2.9699  35.226  2.9641  58.605  2.5338 58.821  2.5196 -0.2156525     3.573313  
1 1 1 -15 -7  16 o 15.091  0.8492 2.2669  0.2551  2.5741  0.3816  2.0187  0.3430  16.008  1.1920 14.175  1.2098 1.832738       1.698347  
1 1 1 -15 -7  17 o 34.992  1.1322 12.340  0.7917  11.753  1.0939  12.985  1.1472  34.120  1.6030 35.865  1.5993 -1.744370      2.264402  
1 1 1 -15 -7  18 o 38.443  1.2344 14.982  0.9487  14.608  1.3473  15.350  1.3361  37.959  1.7747 38.928  1.7162 -0.9689140     2.468783  
1 1 1 -15 -7  19 o 27.621  0.9865 7.4898  0.5373  6.4033  0.6938  9.1180  0.8493  25.190  1.3771 30.052  1.4130 -4.861906      1.973033  
1 1 1 -15 -7  20 o 54.091  1.6826 30.229  1.8194  30.672  2.6195  29.816  2.5290  54.454  2.4052 53.728  2.3535 0.7267113      3.365123  
1 1 1 -15 -7  21 o 32.034  1.7338 10.622  1.1038  9.0844  1.5119  12.376  1.6152  29.507  2.5619 34.562  2.3367 -5.054459      3.467511  
1 1 1 -15 -7  22 o 25.404  1.3440 0.0000  0.0000  ?       ?       6.5446  0.6829  ?       ?      25.404  1.3440 ?              ?         
1 1 1 -15 -7  23 o 22.079  0.8966 4.9348  0.3957  5.1317  0.5716  4.7538  0.5483  22.501  1.2703 21.658  1.2658 0.8433552      1.793292  
1 1 1 -15 -7  25 o 5.9738  2.3551 0.0000  0.0000  ?       ?       0.2519  0.4135  ?       ?      5.9738  2.3551 ?              ?         
1 1 1 -15 -7  26 o 6.5070  1.3440 0.4235  0.2343  0.8092  0.3035  -0.1449 0.3685  8.6229  1.8168 4.3912  1.9810 4.231685       2.687993  
1 1 1 -15 -7  27 o 7.4334  1.3527 0.4250  0.2305  0.0320  0.2821  1.2140  0.3997  4.3515  1.8507 10.515  1.9733 -6.163672      2.705416  
1 1 1 -15 -7  28 o 8.3570  2.2113 0.0000  0.0000  ?       ?       0.8150  0.3754  ?       ?      8.3570  2.2113 ?              ?         
1 1 1 -15 -7  29 o 4.8202  2.0569 0.0000  0.0000  ?       ?       0.0684  0.3505  ?       ?      4.8202  2.0569 ?              ?         
1 1 1 -15 -7  30 o 3.7902  1.7512 -0.1812 0.3124  -0.1812 0.3124  ?       ?       3.7902  1.7512 ?       ?      ?              ?         
1 1 1 -15 -7  31 o 8.4279  2.3306 -0.1501 0.6299  2.7858  1.1892  -1.2949 0.7426  12.432  4.1112 4.4241  2.1964 8.007604       4.661138  
1 1 1 -15 -7  32 o 3.6330  1.7408 0.0000  0.0000  ?       ?       -0.3721 0.3605  ?       ?      3.6330  1.7408 ?              ?         
1 1 1 -15 -7  33 o 4.4083  1.9143 0.0673  0.3134  0.0673  0.3134  ?       ?       4.4083  1.9143 ?       ?      ?              ?         
1 1 1 -15 -6  1  o 38.549  1.1801 14.926  0.9097  14.599  1.2724  15.268  1.3010  38.117  1.6691 38.980  1.6687 -0.8637390     2.360190  
1 1 1 -15 -6  2  o 15.994  0.6958 2.5506  0.2219  2.4256  0.2998  2.7022  0.3300  15.563  0.9630 16.426  1.0045 -0.8626232     1.391572  
1 1 1 -15 -6  3  o 52.729  1.5885 27.884  1.6707  26.487  2.2634  29.555  2.4763  51.291  2.2064 54.167  2.2858 -2.875462      3.176976  
1 1 1 -15 -6  4  o 38.825  1.1891 15.053  0.9203  14.239  1.2412  16.046  1.3715  37.669  1.6475 39.982  1.7152 -2.312862      2.378246  
1 1 1 -15 -6  5  o 60.319  1.8046 36.458  2.1674  34.493  2.9049  38.925  3.2554  58.509  2.4825 62.129  2.6199 -3.619484      3.609196  
1 1 1 -15 -6  6  o 43.638  1.3285 19.079  1.1570  19.764  1.7038  18.493  1.5761  44.359  1.9204 42.917  1.8362 1.441948       2.657050  
1 1 1 -15 -6  7  o 56.196  1.6855 31.745  1.8923  30.752  2.6022  32.858  2.7566  55.271  2.3541 57.122  2.4129 -1.851334      3.370974  
1 1 1 -15 -6  8  o 46.542  2.0644 20.878  1.8621  18.072  2.3106  26.075  3.1448  42.318  2.7301 50.765  3.0974 -8.447720      4.128870  
1 1 1 -15 -6  9  f 39.403  1.2205 15.585  0.9618  15.589  1.3644  15.582  1.3559  39.407  1.7312 39.399  1.7208 0.7736206E-02  2.440929  
1 1 1 -15 -6  10 f 104.203 3.1513 111.274 6.5523  107.016 8.9087  116.293 9.6710  102.096 4.3629 106.309 4.5485 -4.213516      6.302697  
1 1 1 -15 -6  11 o 68.517  2.0574 47.562  2.8191  47.111  3.9578  48.026  4.0165  68.189  2.9021 68.844  2.9171 -0.6546402     4.114789  
1 1 1 -15 -6  12 o 42.406  1.3137 18.064  1.1133  17.455  1.5375  18.736  1.6142  41.657  1.8454 43.156  1.8702 -1.498631      2.627435  
1 1 1 -15 -6  13 o 84.731  2.5625 73.406  4.3360  71.066  5.9401  76.075  6.3439  83.321  3.5646 86.141  3.6823 -2.819534      5.125002  
1 1 1 -15 -6  14 o 72.105  3.1252 53.991  4.4970  52.030  6.1219  56.289  6.6277  70.746  4.3266 73.464  4.5109 -2.717728      6.250423  
1 1 1 -15 -6  15 o 43.208  1.3495 18.593  1.1564  17.034  1.5199  20.734  1.7819  41.098  1.8491 45.318  1.9660 -4.219341      2.698982  
1 1 1 -15 -6  16 o 11.866  1.4370 0.0000  0.0000  ?       ?       1.4163  0.3410  ?       ?      11.866  1.4370 ?              ?         
1 1 1 -15 -6  17 o 21.485  1.2736 0.0000  0.0000  ?       ?       4.6399  0.5472  ?       ?      21.485  1.2736 ?              ?         
1 1 1 -15 -6  18 o 40.958  1.3145 16.972  1.0759  16.093  1.4922  17.923  1.5527  39.852  1.8722 42.064  1.8457 -2.211735      2.629041  
1 1 1 -15 -6  19 o 44.611  1.4045 20.263  1.2531  20.069  1.7745  20.456  1.7698  44.393  1.9986 44.828  1.9739 -0.4354095     2.809061  
1 1 1 -15 -6  20 o 34.088  1.1342 11.769  0.7730  11.326  1.0882  12.219  1.0981  33.436  1.6274 34.741  1.5804 -1.305508      2.268466  
1 1 1 -15 -6  21 o 8.7851  1.8344 0.8168  0.3118  0.8168  0.3118  ?       ?       8.7851  1.8344 ?       ?      ?              ?         
1 1 1 -15 -6  22 o 20.202  2.1565 0.0000  0.0000  ?       ?       4.2114  0.8713  ?       ?      20.202  2.1565 ?              ?         
1 1 1 -15 -6  24 o 9.4597  1.3562 0.9878  0.2480  1.2151  0.3303  0.6942  0.3754  10.903  1.5148 8.0162  2.2499 2.887076       2.712323  
1 1 1 -15 -6  25 o 21.949  1.3683 4.9235  0.6007  4.9235  0.6007  ?       ?       21.949  1.3683 ?       ?      ?              ?         
1 1 1 -15 -6  26 o 10.981  1.4286 1.3975  0.2943  1.9032  0.3981  0.7877  0.4371  13.575  1.4661 8.3859  2.4524 5.189413       2.857258  
1 1 1 -15 -6  27 o 6.1422  1.3746 0.0813  0.2484  -0.4446 0.3189  0.8937  0.3964  3.3554  1.6149 8.9291  2.2250 -5.573647      2.749257  
1 1 1 -15 -6  29 o 11.902  1.1251 1.4934  0.2650  1.3506  0.3457  1.6971  0.4128  11.250  1.5363 12.554  1.6442 -1.303730      2.250288  
1 1 1 -15 -6  30 o 3.0715  1.5127 -0.6325 0.3314  -0.6325 0.3314  ?       ?       3.0715  1.5127 ?       ?      ?              ?         
1 1 1 -15 -6  31 o 5.4008  1.5774 0.1724  0.2805  0.0023  0.3730  0.3939  0.4256  4.6372  2.0485 6.1644  2.3994 -1.527226      3.154896  
1 1 1 -15 -6  32 o 7.4780  2.2186 0.6924  0.3554  0.6924  0.3554  ?       ?       7.4780  2.2186 ?       ?      ?              ?         
1 1 1 -15 -6  33 o 11.688  1.1775 1.5056  0.2723  1.3713  0.3548  1.6980  0.4246  11.115  1.5959 12.261  1.7317 -1.146151      2.354914  
1 1 1 -15 -6  34 o 5.5136  2.3573 0.0000  0.0000  ?       ?       0.2607  0.4619  ?       ?      5.5136  2.3573 ?              ?         
1 1 1 -15 -5  1  o 19.921  0.7323 3.9669  0.2908  4.0559  0.4314  3.8927  0.3936  20.125  1.0718 19.718  0.9981 0.4070072      1.464570  
1 1 1 -15 -5  2  o 32.038  1.0163 10.289  0.6511  10.220  0.9237  10.358  0.9180  31.930  1.4465 32.147  1.4279 -0.2169514     2.032531  
1 1 1 -15 -5  3  o 32.811  1.0319 10.783  0.6764  10.942  0.9828  10.640  0.9324  33.039  1.4873 32.582  1.4309 0.4571838      2.063807  
1 1 1 -15 -5  4  o 91.795  2.7449 85.451  5.0328  82.920  6.9085  88.312  7.3465  90.371  3.8223 93.218  3.9405 -2.847771      5.489784  
1 1 1 -15 -5  5  o 5.1205  1.1899 0.1596  0.1667  -0.1068 0.2268  0.4728  0.2459  3.4952  1.5664 6.7457  1.7916 -3.250506      2.379823  
1 1 1 -15 -5  6  o 27.460  1.2990 0.0000  0.0000  ?       ?       7.5534  0.7134  ?       ?      27.460  1.2990 ?              ?         
1 1 1 -15 -5  7  o 42.842  1.3181 17.849  1.1038  15.921  1.3932  21.101  1.8090  39.839  1.7485 45.845  1.9730 -6.006561      2.636276  
1 1 1 -15 -5  8  o 36.367  1.1608 13.245  0.8438  12.723  1.1687  13.814  1.2194  35.619  1.6405 37.116  1.6428 -1.496357      2.321650  
1 1 1 -15 -5  9  o 101.434 4.3981 107.122 8.9213  106.092 12.505  108.190 12.731  100.954 6.1935 101.913 6.2460 -0.9589691     8.796148  
1 1 1 -15 -5  10 o 62.510  2.6928 39.599  3.3605  37.935  4.5882  41.525  4.9359  61.111  3.7540 63.909  3.8617 -2.797550      5.385617  
1 1 1 -15 -5  11 o 30.219  1.0537 9.0219  0.6315  8.1459  0.8300  10.226  0.9731  28.504  1.4559 31.934  1.5236 -3.429157      2.107382  
1 1 1 -15 -5  12 o 85.452  2.5665 74.286  4.3835  72.656  6.0699  76.062  6.3373  84.490  3.5921 86.415  3.6668 -1.925705      5.133053  
1 1 1 -15 -5  13 o 46.257  1.4263 21.420  1.3149  20.183  1.7713  22.939  1.9625  44.783  1.9777 47.731  2.0558 -2.948292      2.852626  
1 1 1 -15 -5  14 o 68.543  2.0739 47.700  2.8426  46.919  3.9769  48.517  4.0646  67.972  2.9254 69.114  2.9405 -1.142372      4.147811  
1 1 1 -15 -5  15 f 32.391  1.4424 10.535  0.9319  11.247  1.3812  9.9396  1.2626  33.388  2.0685 31.395  2.0108 1.992317       2.884784  
1 1 1 -15 -5  16 o 3.1578  1.5378 -0.5592 0.3117  -0.5592 0.3117  ?       ?       3.1578  1.5378 ?       ?      ?              ?         
1 1 1 -15 -5  17 o 78.886  2.4115 64.308  3.8044  63.709  5.3418  64.925  5.4195  78.520  3.4016 79.252  3.4192 -0.7323532     4.822984  
1 1 1 -15 -5  18 o 18.086  0.9323 3.1749  0.3309  4.1754  0.5237  2.5105  0.4268  20.377  1.2851 15.796  1.3511 4.581138       1.864672  
1 1 1 -15 -5  19 o 23.663  1.4258 5.6453  0.6748  5.6453  0.6748  ?       ?       23.663  1.4258 ?       ?      ?              ?         
1 1 1 -15 -5  20 o 11.079  1.7965 0.0000  0.0000  ?       ?       1.2464  0.3981  ?       ?      11.079  1.7965 ?              ?         
1 1 1 -15 -5  21 o 35.362  1.2024 12.558  0.8449  11.343  1.1207  14.159  1.2861  33.412  1.6771 37.313  1.7234 -3.900814      2.404753  
1 1 1 -15 -5  23 o 11.393  2.0689 1.4131  0.6384  -0.5493 1.0408  2.5970  0.8084  7.0787  3.2404 15.708  2.5732 -8.629321      4.137814  
1 1 1 -15 -5  24 o 23.715  0.9753 5.7089  0.4621  5.9691  0.6713  5.4746  0.6371  24.226  1.3856 23.204  1.3728 1.021723       1.950511  
1 1 1 -15 -5  25 o 17.648  1.3033 3.1707  0.4600  3.1707  0.4600  ?       ?       17.648  1.3033 ?       ?      ?              ?         
1 1 1 -15 -5  27 o 18.665  1.1514 3.5786  0.4181  3.4062  0.5276  3.8693  0.6852  18.148  1.4537 19.182  1.7861 -1.033428      2.302884  
1 1 1 -15 -5  29 o 4.4770  2.0228 0.0000  0.0000  ?       ?       -0.1049 0.3856  ?       ?      4.4770  2.0228 ?              ?         
1 1 1 -15 -5  30 o 17.526  1.4395 3.2695  0.5046  3.2695  0.5046  ?       ?       17.526  1.4395 ?       ?      ?              ?         
1 1 1 -15 -5  31 o 3.4668  1.6944 -0.6183 0.3903  -0.6183 0.3903  ?       ?       3.4668  1.6944 ?       ?      ?              ?         
1 1 1 -15 -5  32 o 8.2987  2.3796 -0.7840 0.6886  3.1158  1.3078  -2.2800 0.8100  12.620  4.3113 3.9772  2.0157 8.642852       4.759276  
1 1 1 -15 -5  34 o 4.4819  2.0577 0.0000  0.0000  ?       ?       -0.0894 0.4231  ?       ?      4.4819  2.0577 ?              ?         
1 1 1 -15 -4  1  o 19.461  0.7528 3.7780  0.2925  4.0578  0.4289  3.5347  0.3999  20.132  1.0652 18.790  1.0641 1.342295       1.505654  
1 1 1 -15 -4  2  o 48.505  1.4600 23.593  1.4151  22.876  1.9506  24.390  2.0559  47.730  2.0434 49.280  2.0860 -1.549919      2.920041  
1 1 1 -15 -4  3  o 116.571 3.5060 138.228 8.1376  131.097 10.906  147.187 12.223  113.273 4.8139 119.868 5.0986 -6.595009      7.012072  
1 1 1 -15 -4  4  o 38.559  1.4234 14.994  1.0496  14.675  1.7548  15.171  1.3098  38.218  2.2957 38.901  1.6835 -0.6828156     2.846850  
1 1 1 -15 -4  5  o 125.911 3.7909 162.400 9.5403  158.911 13.211  166.202 13.792  124.532 5.3042 127.291 5.4175 -2.758995      7.581814  
1 1 1 -15 -4  6  o 107.040 3.2031 116.435 6.8486  113.100 9.4073  120.195 9.9898  105.440 4.4610 108.639 4.5977 -3.199501      6.406160  
1 1 1 -15 -4  7  o 39.638  1.5524 14.776  1.0741  13.827  1.2282  17.862  2.2146  37.140  1.6535 42.136  2.6279 -4.996094      3.104832  
1 1 1 -15 -4  8  o 58.910  1.7682 34.837  2.0806  33.705  2.8565  36.116  3.0367  57.897  2.4669 59.923  2.5339 -2.025551      3.536348  
1 1 1 -15 -4  9  o 65.008  1.9480 42.459  2.5284  40.902  3.4554  44.254  3.7095  63.735  2.7108 66.280  2.7983 -2.545433      3.896014  
1 1 1 -15 -4  10 o 66.018  2.8327 44.276  3.7399  44.284  5.3216  44.268  5.2570  66.018  4.0304 66.019  3.9815 -0.5798340E-03 5.665336  
1 1 1 -15 -4  11 f 37.524  1.7893 14.175  1.3377  14.175  1.9799  14.175  1.8145  37.513  2.6389 37.535  2.4170 -0.2199554E-01 3.578527  
1 1 1 -15 -4  12 o 50.092  1.5248 25.226  1.5276  25.117  2.1650  25.334  2.1558  49.984  2.1657 50.201  2.1472 -0.2175827     3.049687  
1 1 1 -15 -4  13 o 74.439  2.2344 55.942  3.3180  53.566  4.5008  58.770  4.9106  72.733  3.0940 76.144  3.2246 -3.410263      4.468891  
1 1 1 -15 -4  14 o 65.123  1.9654 42.554  2.5425  39.829  3.3675  46.165  3.8775  62.748  2.6834 67.498  2.8723 -4.750347      3.930713  
1 1 1 -15 -4  15 o 49.967  1.5315 25.182  1.5305  25.048  2.1670  25.315  2.1619  49.833  2.1742 50.101  2.1576 -0.2677879     3.063095  
1 1 1 -15 -4  16 o 28.855  1.3407 8.3767  0.7730  8.8666  1.1182  7.9283  1.0698  29.663  1.8849 28.047  1.9072 1.615936       2.681414  
1 1 1 -15 -4  18 o 26.790  1.3792 0.0000  0.0000  ?       ?       7.2186  0.7390  ?       ?      26.790  1.3792 ?              ?         
1 1 1 -15 -4  19 o 18.677  0.9492 3.5043  0.3538  3.8411  0.5122  3.1970  0.4893  19.537  1.3109 17.818  1.3731 1.718473       1.898370  
1 1 1 -15 -4  20 o 47.001  2.0601 0.0000  0.0000  ?       ?       22.518  1.9365  ?       ?      47.001  2.0601 ?              ?         
1 1 1 -15 -4  21 o 20.050  1.4179 0.0000  0.0000  ?       ?       4.0608  0.5686  ?       ?      20.050  1.4179 ?              ?         
1 1 1 -15 -4  22 o 11.889  1.8241 0.0000  0.0000  ?       ?       1.4440  0.4337  ?       ?      11.889  1.8241 ?              ?         
1 1 1 -15 -4  23 o 11.303  2.4376 1.4787  0.6144  0.8060  1.1134  1.7733  0.7368  9.9205  3.8768 12.686  2.9559 -2.765174      4.875167  
1 1 1 -15 -4  24 o 22.577  1.0603 5.0150  0.4697  6.1528  0.7595  4.3102  0.5977  24.568  1.5458 20.586  1.4518 3.982103       2.120651  
1 1 1 -15 -4  25 o 15.124  1.2065 2.3133  0.3479  3.4202  0.5308  1.4792  0.4608  18.304  1.4499 11.943  1.9289 6.360193       2.413081  
1 1 1 -15 -4  26 o 9.9635  1.5083 1.0742  0.2849  1.0340  0.3613  1.1404  0.4632  9.7869  1.9142 10.140  2.3315 -0.3531923     3.016610  
1 1 1 -15 -4  27 o 9.2833  1.6851 1.0165  0.3082  1.1263  0.3745  0.7862  0.5423  10.176  1.9106 8.3909  2.7763 1.784665       3.370227  
1 1 1 -15 -4  28 o 5.0928  2.2453 0.0000  0.0000  ?       ?       -0.0375 0.4451  ?       ?      5.0928  2.2453 ?              ?         
1 1 1 -15 -4  30 o 5.5822  2.2051 0.2653  0.3632  0.2653  0.3632  ?       ?       5.5822  2.2051 ?       ?      ?              ?         
1 1 1 -15 -4  31 o 9.8386  2.0880 1.1415  0.3984  1.1415  0.3984  ?       ?       9.8386  2.0880 ?       ?      ?              ?         
1 1 1 -15 -4  32 o 9.1864  2.6759 1.0960  0.6950  2.5640  1.4103  0.6252  0.7987  10.998  4.3451 7.3749  3.1245 3.623061       5.351864  
1 1 1 -15 -4  33 o 22.297  1.1234 5.4136  0.4912  5.9866  0.7885  5.0503  0.6280  23.075  1.7086 21.518  1.4591 1.556677       2.246816  
1 1 1 -15 -4  34 o 4.1387  1.3778 -0.3683 0.3045  -0.7507 0.4212  0.0503  0.4406  3.3850  1.6750 4.8924  2.1882 -1.507382      2.755686  
1 1 1 -15 -3  1  o 91.799  3.9175 86.386  7.1775  83.260  9.7782  90.037  10.569  90.052  5.4292 93.545  5.6491 -3.492737      7.835062  
1 1 1 -15 -3  2  f 86.469  2.5782 75.289  4.4446  71.899  6.0040  79.399  6.6109  84.347  3.5591 88.591  3.7311 -4.243896      5.156422  
1 1 1 -15 -3  3  o 29.408  0.9756 8.6482  0.5734  8.3156  0.7925  9.0135  0.8306  28.816  1.3751 30.000  1.3843 -1.184504      1.951245  
1 1 1 -15 -3  4  o 56.719  2.3919 0.0000  0.0000  ?       ?       32.306  2.7134  ?       ?      56.719  2.3919 ?              ?         
1 1 1 -15 -3  5  o 45.581  1.3906 20.806  1.2668  20.129  1.7511  21.550  1.8349  44.805  1.9541 46.358  1.9791 -1.553055      2.781227  
1 1 1 -15 -3  6  o 40.928  1.2687 16.674  1.0339  15.623  1.3848  17.998  1.5542  39.483  1.7537 42.374  1.8339 -2.891022      2.537421  
1 1 1 -15 -3  7  o 110.427 4.1346 120.984 8.2417  115.979 9.6645  134.330 15.781  106.908 4.5200 113.946 6.9246 -7.037941      8.269263  
1 1 1 -15 -3  8  o 40.311  1.2586 16.196  1.0095  17.173  1.5219  15.428  1.3490  41.387  1.8386 39.235  1.7191 2.151772       2.517110  
1 1 1 -15 -3  9  o 94.425  2.8185 90.020  5.3093  86.442  7.2078  94.263  7.8503  92.406  3.9001 96.444  4.0699 -4.037918      5.636928  
1 1 1 -15 -3  10 o 65.757  1.9671 43.422  2.5821  41.826  3.5231  45.275  3.7955  64.462  2.7327 67.052  2.8303 -2.589989      3.934205  
1 1 1 -15 -3  11 o 37.980  1.7970 14.438  1.3611  13.078  1.8556  16.023  2.0024  36.050  2.5736 39.909  2.5087 -3.859047      3.594065  
1 1 1 -15 -3  12 o 100.952 4.3796 105.486 8.8139  100.606 11.900  111.417 13.118  98.469  6.0425 103.436 6.3413 -4.966042      8.759243  
1 1 1 -15 -3  13 o 24.226  0.9733 5.8842  0.4713  5.7163  0.6699  6.0489  0.6633  23.882  1.4024 24.569  1.3499 -0.6870995     1.946533  
1 1 1 -15 -3  14 o 21.580  0.9807 4.4720  0.4142  5.8097  0.6721  3.6529  0.5260  24.072  1.3961 19.088  1.3777 4.983700       1.961468  
1 1 1 -15 -3  15 o 37.495  1.2219 14.117  0.9159  13.575  1.2748  14.694  1.3167  36.752  1.7343 38.238  1.7218 -1.485630      2.443841  
1 1 1 -15 -3  16 o 33.643  1.1692 11.386  0.7861  10.956  1.1167  11.809  1.1069  33.009  1.6915 34.278  1.6146 -1.269215      2.338420  
1 1 1 -15 -3  17 o 39.249  1.7301 15.620  1.3579  16.031  1.9379  15.224  1.9032  39.757  2.4372 38.740  2.4564 1.017651       3.460287  
1 1 1 -15 -3  18 o 19.433  1.4419 0.0000  0.0000  ?       ?       3.7988  0.5604  ?       ?      19.433  1.4419 ?              ?         
1 1 1 -15 -3  19 o 36.661  1.2263 13.559  0.8984  12.847  1.2463  14.329  1.2962  35.658  1.7476 37.664  1.7207 -2.005760      2.452529  
1 1 1 -15 -3  20 o 27.332  1.0479 7.5401  0.5726  7.5071  0.8196  7.5716  0.8003  27.270  1.5028 27.394  1.4607 -0.1239300     2.095724  
1 1 1 -15 -3  21 o 20.494  1.0174 4.1952  0.4147  3.7641  0.5532  4.7481  0.6265  19.306  1.4327 21.681  1.4448 -2.375395      2.034736  
1 1 1 -15 -3  22 o 20.271  3.2397 4.3800  1.3134  4.3800  1.3134  ?       ?       20.271  3.2397 ?       ?      ?              ?         
1 1 1 -15 -3  23 o 7.8882  2.3433 0.6562  0.3963  0.6562  0.3963  ?       ?       7.8882  2.3433 ?       ?      ?              ?         
1 1 1 -15 -3  24 o 23.244  1.8936 5.8515  0.8513  4.9617  1.3143  6.4946  1.1174  21.494  3.0573 24.995  2.2353 -3.501236      3.787289  
1 1 1 -15 -3  26 o 13.881  1.7798 0.0000  0.0000  ?       ?       2.0038  0.4941  ?       ?      13.881  1.7798 ?              ?         
1 1 1 -15 -3  27 o 13.440  2.4482 0.0000  0.0000  ?       ?       2.0250  0.6337  ?       ?      13.440  2.4482 ?              ?         
1 1 1 -15 -3  28 o 8.8542  1.4361 0.7730  0.3208  1.7217  0.4664  -0.0793 0.4421  12.726  1.8325 4.9823  2.2117 7.743855       2.872234  
1 1 1 -15 -3  29 o 11.034  1.4662 1.4058  0.3116  1.6287  0.4233  1.1421  0.4603  12.275  1.7241 9.7926  2.3720 2.482228       2.932339  
1 1 1 -15 -3  30 o 20.743  1.1263 4.4966  0.4611  5.3778  0.7274  3.9048  0.5961  22.370  1.6259 19.115  1.5592 3.254906       2.252661  
1 1 1 -15 -3  31 o 13.822  1.3159 2.1345  0.3401  2.9339  0.5039  1.4656  0.4609  16.490  1.5280 11.154  2.1428 5.336243       2.631764  
1 1 1 -15 -3  32 o 17.112  1.5973 0.0000  0.0000  ?       ?       3.2141  0.5467  ?       ?      17.112  1.5973 ?              ?         
1 1 1 -15 -3  33 o 4.9126  1.4898 -0.2159 0.3094  -0.8718 0.4270  0.5088  0.4489  3.3211  1.6511 6.5040  2.4802 -3.182889      2.979573  
1 1 1 -15 -3  34 o 3.7624  1.8492 0.0000  0.0000  ?       ?       -0.6881 0.4788  ?       ?      3.7624  1.8492 ?              ?         
1 1 1 -15 -2  1  f 55.297  1.6682 30.497  1.8363  28.661  2.4571  32.820  2.7639  53.430  2.2993 57.164  2.4175 -3.733730      3.336352  
1 1 1 -15 -2  2  o 25.467  1.1624 6.3512  0.5822  5.7508  0.7456  7.2893  0.9318  23.961  1.5557 26.972  1.7274 -3.010433      2.324721  
1 1 1 -15 -2  3  o 52.799  1.9678 26.807  1.8633  25.408  2.1689  30.747  3.6402  50.334  2.1545 55.264  3.2935 -4.929554      3.935605  
1 1 1 -15 -2  4  o 85.823  2.5550 73.592  4.3566  69.013  5.7750  79.640  6.6370  82.774  3.4884 88.872  3.7340 -6.098312      5.109977  
1 1 1 -15 -2  5  o 80.224  2.3889 64.341  3.8126  60.674  5.0854  69.049  5.7615  77.648  3.2746 82.801  3.4791 -5.152489      4.777799  
1 1 1 -15 -2  6  o 65.440  1.9568 42.878  2.5549  41.106  3.4715  44.973  3.7739  63.975  2.7131 66.905  2.8204 -2.930256      3.913511  
1 1 1 -15 -2  7  f 117.681 4.3465 140.868 9.5611  139.498 11.600  143.769 16.886  117.253 4.9465 118.108 7.1485 -0.8557663     8.693025  
1 1 1 -15 -2  8  o 93.418  2.7799 88.020  5.1897  85.924  7.1690  90.327  7.5223  92.261  3.8852 94.575  3.9769 -2.313538      5.559733  
1 1 1 -15 -2  9  f 51.565  1.5631 26.632  1.6102  25.765  2.2141  27.605  2.3459  50.677  2.1845 52.452  2.2362 -1.775162      3.126137  
1 1 1 -15 -2  10 o 36.240  1.1781 13.163  0.8537  12.933  1.2107  13.390  1.2039  35.924  1.6851 36.555  1.6468 -0.6307297     2.356107  
1 1 1 -15 -2  11 f 109.143 3.2735 121.056 7.1342  117.246 9.7629  125.421 10.451  107.339 4.5477 110.948 4.7098 -3.609001      6.547025  
1 1 1 -15 -2  12 o 15.614  2.0733 2.4269  0.5830  2.7100  1.0803  2.3106  0.6925  16.064  3.4613 15.163  2.2833 0.9007559      4.146573  
1 1 1 -15 -2  13 o 56.065  1.7083 31.613  1.9151  31.028  2.6768  32.226  2.7412  55.535  2.4100 56.595  2.4217 -1.060387      3.416553  
1 1 1 -15 -2  14 o 61.438  1.8596 38.007  2.2829  36.981  3.1489  39.144  3.3145  60.571  2.5994 62.305  2.6599 -1.734577      3.719111  
1 1 1 -15 -2  15 o 66.247  2.0038 44.178  2.6450  41.865  3.5585  47.035  3.9539  64.338  2.7655 68.156  2.9006 -3.818634      4.007648  
1 1 1 -15 -2  16 o 7.5798  2.4342 0.5667  0.4177  0.5667  0.4177  ?       ?       7.5798  2.4342 ?       ?      ?              ?         
1 1 1 -15 -2  17 o 47.538  2.0672 23.015  1.9649  22.921  2.7447  23.114  2.8141  47.447  2.8924 47.629  2.9542 -0.1816597     4.134362  
1 1 1 -15 -2  18 o 52.567  1.6402 27.916  1.7201  26.385  2.3333  29.738  2.5457  51.006  2.2872 54.128  2.3516 -3.122169      3.280445  
1 1 1 -15 -2  19 o 13.609  1.6108 1.8673  0.4384  1.8673  0.4384  ?       ?       13.609  1.6108 ?       ?      ?              ?         
1 1 1 -15 -2  20 o 41.009  1.3395 17.014  1.0958  17.613  1.6189  16.507  1.4887  41.659  1.9431 40.360  1.8443 1.299519       2.678955  
1 1 1 -15 -2  21 o 57.627  1.8062 33.975  2.0709  31.693  2.7626  36.901  3.1289  55.479  2.4897 59.774  2.6172 -4.294746      3.612305  
1 1 1 -15 -2  22 o 34.450  1.2065 12.080  0.8297  11.953  1.2073  12.194  1.1421  34.258  1.7621 34.642  1.6485 -0.3836021     2.412940  
1 1 1 -15 -2  24 o 14.710  3.1368 0.0000  0.0000  ?       ?       2.4083  0.8955  ?       ?      14.710  3.1368 ?              ?         
1 1 1 -15 -2  25 o 17.097  1.5865 0.0000  0.0000  ?       ?       2.9944  0.5425  ?       ?      17.097  1.5865 ?              ?         
1 1 1 -15 -2  26 o 23.968  1.0461 5.8801  0.5007  5.5154  0.6866  6.2942  0.7316  23.176  1.4814 24.760  1.4773 -1.583960      2.092136  
1 1 1 -15 -2  27 o 17.177  1.1393 3.0807  0.3888  3.5002  0.5528  2.6701  0.5469  18.382  1.5036 15.973  1.7121 2.409078       2.278590  
1 1 1 -15 -2  28 o 11.330  2.0980 1.4199  0.4575  1.4199  0.4575  ?       ?       11.330  2.0980 ?       ?      ?              ?         
1 1 1 -15 -2  29 f 18.192  1.1722 3.5035  0.4121  4.8517  0.6201  2.4367  0.5516  21.437  1.4462 14.946  1.8451 6.490565       2.344376  
1 1 1 -15 -2  30 o 8.3096  2.3306 0.8221  0.4029  0.8221  0.4029  ?       ?       8.3096  2.3306 ?       ?      ?              ?         
1 1 1 -15 -2  31 f 5.5359  2.2904 0.2193  0.4132  0.2193  0.4132  ?       ?       5.5359  2.2904 ?       ?      ?              ?         
1 1 1 -15 -2  32 o 4.1777  1.3949 -0.3272 0.3061  -0.2043 0.4019  -0.4969 0.4724  4.2544  1.9736 4.1011  1.9718 0.1533351      2.789816  
1 1 1 -15 -2  33 f 7.0550  1.6911 0.5564  0.3304  1.0894  0.4730  0.0484  0.4617  9.0427  2.5216 5.0673  2.2539 3.975440       3.382104  
1 1 1 -15 -2  34 o 8.6146  2.5478 0.0000  0.0000  ?       ?       1.0372  0.4692  ?       ?      8.6146  2.5478 ?              ?         
1 1 1 -15 -1  1  f 39.716  1.2273 15.760  0.9732  15.084  1.3306  16.538  1.4272  38.803  1.7146 40.629  1.7563 -1.825981      2.454508  
1 1 1 -15 -1  2  o 35.295  1.1268 12.426  0.7937  11.701  1.0805  13.276  1.1697  34.181  1.5805 36.409  1.6064 -2.227528      2.253541  
1 1 1 -15 -1  3  o 113.523 4.8422 131.544 10.938  124.487 14.611  140.542 16.499  110.176 6.6307 116.871 7.0585 -6.695595      9.684473  
1 1 1 -15 -1  4  o 129.738 4.8329 170.281 11.555  166.192 13.809  179.832 21.105  127.828 5.4013 131.648 8.0159 -3.819382      9.665871  
1 1 1 -15 -1  5  o 133.770 4.0034 181.944 10.693  176.107 14.629  188.642 15.670  131.514 5.5618 136.026 5.7597 -4.512100      8.006790  
1 1 1 -15 -1  6  o 138.907 4.1649 196.163 11.538  187.922 15.620  206.057 17.115  135.773 5.7523 142.042 6.0248 -6.268875      8.329855  
1 1 1 -15 -1  7  o 76.202  2.2714 58.416  3.4617  58.455  4.9068  58.377  4.8844  76.226  3.2186 76.177  3.2059 0.4928589E-01  4.542823  
1 1 1 -15 -1  8  o 47.686  1.4660 22.794  1.3977  22.881  2.0034  22.711  1.9510  47.773  2.0968 47.599  2.0494 0.1744576      2.932039  
1 1 1 -15 -1  9  f 97.006  2.8873 94.979  5.5992  93.242  7.7815  96.844  8.0631  96.095  4.0488 97.917  4.1173 -1.822456      5.774552  
1 1 1 -15 -1  10 o 75.696  2.2587 57.681  3.4195  57.746  4.8551  57.617  4.8168  75.737  3.2053 75.656  3.1833 0.8119965E-01  4.517452  
1 1 1 -15 -1  11 o 62.683  1.8838 39.492  2.3612  38.923  3.3034  40.086  3.3764  62.222  2.6545 63.143  2.6736 -0.9206505     3.767559  
1 1 1 -15 -1  12 o 71.961  2.1580 52.005  3.0966  54.705  4.5978  49.763  4.1893  73.650  3.1213 70.271  2.9808 3.379509       4.316004  
1 1 1 -15 -1  13 o 63.802  2.7579 40.642  3.4701  45.277  5.4805  37.540  4.4833  66.738  4.1060 60.866  3.6829 5.872276       5.515710  
1 1 1 -15 -1  14 o 50.790  1.5639 25.932  1.5885  25.516  2.2330  26.358  2.2603  50.377  2.2163 51.203  2.2072 -0.8253937     3.127874  
1 1 1 -15 -1  15 o 50.028  1.5430 25.164  1.5431  24.507  2.1412  25.875  2.2257  49.350  2.1694 50.705  2.1947 -1.355301      3.085992  
1 1 1 -15 -1  16 o 59.500  1.8138 35.772  2.1573  34.892  2.9939  36.723  3.1114  58.744  2.5482 60.257  2.5818 -1.512890      3.627544  
1 1 1 -15 -1  17 o 87.407  3.3863 76.176  5.2402  72.062  6.0619  88.343  10.424  83.789  3.6174 91.025  5.7257 -7.235893      6.772684  
1 1 1 -15 -1  18 f 26.048  1.3654 5.6249  0.6223  4.5132  0.7024  9.6814  1.3417  21.169  1.6590 30.928  2.1691 -9.758663      2.730759  
1 1 1 -15 -1  19 o 22.100  1.4587 0.0000  0.0000  ?       ?       4.9159  0.6448  ?       ?      22.100  1.4587 ?              ?         
1 1 1 -15 -1  20 o 46.215  1.4785 21.675  1.3633  22.228  2.0083  21.203  1.8566  46.740  2.1484 45.691  2.0318 1.048916       2.956973  
1 1 1 -15 -1  21 o 33.034  1.1722 10.921  0.7678  12.065  1.1836  10.089  1.0089  34.495  1.7155 31.573  1.5978 2.922640       2.344326  
1 1 1 -15 -1  22 o 13.965  1.4252 2.0726  0.3669  2.9072  0.5281  1.2939  0.5100  16.934  1.5592 10.996  2.3862 5.938168       2.850436  
1 1 1 -15 -1  23 o 33.613  1.1900 11.507  0.7998  11.174  1.1215  11.851  1.1410  33.115  1.6933 34.111  1.6724 -0.9964027     2.379980  
1 1 1 -15 -1  24 o 15.396  4.0772 2.7810  1.2755  2.7810  1.2755  ?       ?       15.396  4.0772 ?       ?      ?              ?         
1 1 1 -15 -1  25 o 25.982  1.5140 0.0000  0.0000  ?       ?       6.8993  0.7867  ?       ?      25.982  1.5140 ?              ?         
1 1 1 -15 -1  26 o 26.966  1.1214 7.4890  0.6045  7.6006  0.8697  7.3847  0.8409  27.152  1.6016 26.780  1.5701 0.3726101      2.242790  
1 1 1 -15 -1  27 o 14.096  1.9036 0.0000  0.0000  ?       ?       2.1008  0.5367  ?       ?      14.096  1.9036 ?              ?         
1 1 1 -15 -1  28 o 6.5575  1.5812 0.0614  0.3804  0.9786  0.4710  -1.6596 0.6452  9.2245  2.4935 3.8904  1.9452 5.334099       3.162453  
1 1 1 -15 -1  29 o 10.160  1.4690 0.9059  0.3071  0.2856  0.3676  2.3396  0.5589  5.7190  2.2292 14.602  1.9139 -8.882830      2.938077  
1 1 1 -15 -1  30 f 4.9427  2.2846 0.0000  0.0000  ?       ?       -0.2544 0.5323  ?       ?      4.9427  2.2846 ?              ?         
1 1 1 -15 -1  31 o 10.789  1.6122 1.3177  0.3425  0.9158  0.4389  1.9437  0.5478  8.5758  2.4414 13.003  2.1063 -4.427238      3.224447  
1 1 1 -15 -1  32 o 3.4729  1.2258 -1.1019 0.3486  -1.0353 0.4732  -1.1809 0.5155  3.4336  1.7113 3.5122  1.7555 -0.7855701E-01 2.451605  
1 1 1 -15 -1  34 o 4.6211  1.4532 -0.2380 0.2584  -0.5357 0.3074  0.4792  0.4771  2.9751  1.4654 6.2672  2.5100 -3.292079      2.906459  
1 1 1 -15 0   1  o 24.575  0.9453 6.0492  0.4640  5.9607  0.6701  6.1308  0.6432  24.401  1.3732 24.748  1.2994 -0.3472443     1.890523  
1 1 1 -15 0   2  o 39.624  1.2397 15.692  0.9812  15.011  1.3461  16.464  1.4331  38.709  1.7388 40.538  1.7676 -1.828838      2.479442  
1 1 1 -15 0   3  o 92.863  2.7666 86.804  5.1286  83.576  6.9978  90.550  7.5381  91.018  3.8442 94.709  3.9796 -3.691422      5.533100  
1 1 1 -15 0   4  o 181.017 8.1121 350.184 29.143  327.635 38.468  380.560 44.647  174.771 11.005 187.262 11.921 -12.49156      16.22423  
1 1 1 -15 0   5  o 54.196  1.6407 29.307  1.7716  27.739  2.3827  31.246  2.6494  52.587  2.2655 55.804  2.3738 -3.216763      3.281360  
1 1 1 -15 0   6  o 50.708  1.5461 25.778  1.5678  25.326  2.1923  26.252  2.2429  50.253  2.1813 51.163  2.1919 -0.9099960     3.092298  
1 1 1 -15 0   7  o 48.913  1.4940 23.832  1.4535  25.435  2.1979  22.585  1.9376  50.361  2.1821 47.465  2.0411 2.896622       2.987960  
1 1 1 -15 0   8  o 22.632  1.3662 0.0000  0.0000  ?       ?       5.1279  0.6184  ?       ?      22.632  1.3662 ?              ?         
1 1 1 -15 0   9  o 72.656  2.1690 53.059  3.1508  53.792  4.5224  52.367  4.3923  73.141  3.0916 72.171  3.0430 0.9696884      4.337932  
1 1 1 -15 0   10 o 47.222  1.4613 22.357  1.3801  22.173  1.9538  22.540  1.9498  47.028  2.0772 47.417  2.0560 -0.3885918     2.922668  
1 1 1 -15 0   11 o 70.476  2.1104 49.896  2.9710  51.374  4.3323  48.585  4.0822  71.452  3.0316 69.499  2.9368 1.953171       4.220860  
1 1 1 -15 0   12 o 63.231  1.9114 40.076  2.4115  38.250  3.2762  42.235  3.5624  61.671  2.6562 64.790  2.7491 -3.119862      3.822722  
1 1 1 -15 0   13 o 62.112  2.6924 38.962  3.3325  40.670  4.9674  37.564  4.4938  63.320  3.9225 60.904  3.6893 2.416225       5.384823  
1 1 1 -15 0   14 o 17.208  1.7108 0.0000  0.0000  ?       ?       2.9702  0.5888  ?       ?      17.208  1.7108 ?              ?         
1 1 1 -15 0   15 o 58.590  1.7845 34.558  2.0895  33.620  2.8865  35.590  3.0285  57.760  2.4987 59.419  2.5484 -1.659149      3.569032  
1 1 1 -15 0   16 f 65.766  1.9972 43.770  2.6251  42.647  3.6310  45.001  3.7997  64.891  2.7978 66.642  2.8508 -1.751068      3.994353  
1 1 1 -15 0   17 o 14.683  1.8855 0.0000  0.0000  ?       ?       2.1706  0.5537  ?       ?      14.683  1.8855 ?              ?         
1 1 1 -15 0   18 o 9.4847  2.0505 0.8332  0.4007  0.6647  0.4802  1.2199  0.7273  8.1621  2.6087 10.807  3.1644 -2.645167      4.101042  
1 1 1 -15 0   19 o 22.450  1.0696 4.9201  0.4729  4.0859  0.6106  6.1701  0.7475  20.145  1.5156 24.756  1.5097 -4.611073      2.139212  
1 1 1 -15 0   20 o 37.157  1.2825 13.962  0.9521  13.123  1.3265  14.854  1.3676  35.999  1.8423 38.315  1.7846 -2.315441      2.564981  
1 1 1 -15 0   21 o 35.316  1.2575 12.666  0.8870  11.858  1.2508  13.483  1.2579  34.168  1.8304 36.465  1.7249 -2.296722      2.515060  
1 1 1 -15 0   22 o 20.817  1.5197 4.3890  0.6327  4.3890  0.6327  ?       ?       20.817  1.5197 ?       ?      ?              ?         
1 1 1 -15 0   24 o 13.683  4.4052 2.1928  1.3675  2.1928  1.3675  ?       ?       13.683  4.4052 ?       ?      ?              ?         
1 1 1 -15 0   25 o 18.197  1.2051 3.4015  0.4374  3.3737  0.5959  3.4339  0.6440  18.134  1.6431 18.260  1.7634 -0.1262302     2.410228  
1 1 1 -15 0   26 o 15.698  1.9508 0.0000  0.0000  ?       ?       2.5776  0.6125  ?       ?      15.698  1.9508 ?              ?         
1 1 1 -15 0   27 o 30.102  1.1980 9.4618  0.7199  8.6917  1.0011  10.286  1.0359  28.801  1.7379 31.403  1.6493 -2.602236      2.395956  
1 1 1 -15 0   28 o 6.1214  1.8521 0.0956  0.3816  0.0072  0.4665  0.2742  0.6634  5.3534  2.3302 6.8894  2.8794 -1.536012      3.704149  
1 1 1 -15 0   31 o 15.148  1.8461 2.5600  0.5593  2.5600  0.5593  ?       ?       15.148  1.8461 ?       ?      ?              ?         
1 1 1 -15 0   33 o 5.3970  1.6842 0.1712  0.2728  0.2091  0.2908  -0.1053 0.7861  4.9295  1.9651 5.8644  2.7357 -0.9349332     3.368346  
1 1 1 -15 0   34 o 8.0976  2.8365 0.9988  0.5687  0.9988  0.5687  ?       ?       8.0976  2.8365 ?       ?      ?              ?         
1 1 1 -15 1   1  o 61.017  1.8289 37.146  2.2218  35.063  2.9753  39.771  3.3404  59.102  2.5171 62.931  2.6540 -3.829254      3.657827  
1 1 1 -15 1   2  o 110.840 3.3027 124.429 7.3202  123.053 10.239  125.867 10.470  110.222 4.6447 111.459 4.6967 -1.237152      6.605423  
1 1 1 -15 1   3  o 90.073  3.2879 82.173  5.5843  82.131  9.6572  82.194  6.8448  89.866  5.3731 90.280  3.7909 -0.4137344     6.575778  
1 1 1 -15 1   4  o 57.254  2.4265 32.803  2.7647  31.102  3.6951  34.966  4.1670  55.590  3.3235 58.918  3.5363 -3.327724      4.852931  
1 1 1 -15 1   5  o 53.630  2.2784 28.385  2.4069  25.978  3.0972  32.054  3.8242  50.832  3.0465 56.428  3.3885 -5.595764      4.556704  
1 1 1 -15 1   6  o 119.778 4.4351 145.868 9.9263  144.239 12.035  149.336 17.556  119.213 5.0476 120.342 7.2940 -1.128967      8.870241  
1 1 1 -15 1   7  o 25.008  1.3961 0.0000  0.0000  ?       ?       6.2613  0.6983  ?       ?      25.008  1.3961 ?              ?         
1 1 1 -15 1   8  o 28.146  1.4374 0.0000  0.0000  ?       ?       7.9315  0.8092  ?       ?      28.146  1.4374 ?              ?         
1 1 1 -15 1   9  o 112.920 3.3696 129.186 7.6083  130.671 10.890  127.770 10.634  113.544 4.7956 112.296 4.7347 1.248466       6.739112  
1 1 1 -15 1   10 o 73.656  2.2060 54.559  3.2497  54.257  4.5907  54.862  4.6008  73.452  3.1250 73.861  3.1145 -0.4092789     4.411975  
1 1 1 -15 1   11 o 13.031  2.0306 0.0000  0.0000  ?       ?       1.7025  0.5292  ?       ?      13.031  2.0306 ?              ?         
1 1 1 -15 1   12 o 60.989  1.8444 37.352  2.2482  36.419  3.1100  38.372  3.2536  60.195  2.5833 61.782  2.6331 -1.586651      3.688740  
1 1 1 -15 1   13 o 39.884  1.9056 15.547  1.4765  17.935  2.4583  14.199  1.8467  42.189  2.9134 37.580  2.4571 4.608475       3.811206  
1 1 1 -15 1   14 o 47.718  1.4998 22.769  1.4261  24.060  2.1295  21.720  1.9203  48.932  2.1760 46.503  2.0647 2.429314       2.999644  
1 1 1 -15 1   15 o 68.848  2.0835 47.886  2.8687  47.354  4.0292  48.433  4.0853  68.461  2.9427 69.235  2.9503 -0.7737045     4.166994  
1 1 1 -15 1   16 o 58.540  1.8061 34.281  2.1000  31.869  2.7786  37.493  3.2069  56.181  2.4729 60.898  2.6330 -4.717411      3.612186  
1 1 1 -15 1   17 o 12.310  2.4953 0.0000  0.0000  ?       ?       1.5872  0.5929  ?       ?      12.310  2.4953 ?              ?         
1 1 1 -15 1   18 o 37.525  1.7251 14.217  1.2858  13.723  1.7088  14.861  1.9524  36.803  2.3215 38.246  2.5524 -1.442993      3.450273  
1 1 1 -15 1   19 o 64.770  2.0030 42.934  2.5944  42.127  3.6347  43.772  3.7043  64.149  2.8330 65.391  2.8324 -1.241203      4.006067  
1 1 1 -15 1   20 o 53.684  1.6926 29.309  1.8121  27.895  2.4528  31.008  2.6890  52.286  2.3455 55.082  2.4409 -2.795162      3.385190  
1 1 1 -15 1   21 o 18.436  1.1885 3.4485  0.4368  3.7974  0.6212  3.1074  0.6142  19.370  1.6036 17.502  1.7546 1.868391       2.376942  
1 1 1 -15 1   22 o 47.289  1.5387 22.959  1.4541  22.728  2.0911  23.175  2.0235  47.032  2.2230 47.546  2.1280 -0.5135155     3.077351  
1 1 1 -15 1   23 o 16.359  1.2449 2.5785  0.3952  1.9420  0.4986  3.6535  0.6481  13.787  1.8083 18.931  1.7116 -5.144135      2.489891  
1 1 1 -15 1   24 o 7.7903  3.6698 -1.2804 1.4982  -1.2804 1.4982  ?       ?       7.7903  3.6698 ?       ?      ?              ?         
1 1 1 -15 1   25 o 5.6320  2.4865 0.0000  0.0000  ?       ?       -0.1057 0.5485  ?       ?      5.6320  2.4865 ?              ?         
1 1 1 -15 1   26 o 41.585  1.4587 18.204  1.2121  17.310  1.7110  19.105  1.7174  40.510  2.1118 42.661  2.0129 -2.150654      2.917406  
1 1 1 -15 1   27 o 14.611  1.3542 2.2595  0.3927  2.2565  0.5244  2.2632  0.5924  14.651  1.7895 14.570  2.0331 0.8114910E-01  2.708465  
1 1 1 -15 1   28 o 5.1078  1.6808 -0.3610 0.3947  -0.3967 0.4865  -0.2924 0.6750  4.5353  2.1258 5.6804  2.6042 -1.145094      3.361690  
1 1 1 -15 1   29 o 14.432  2.0471 0.0000  0.0000  ?       ?       2.3250  0.5909  ?       ?      14.432  2.0471 ?              ?         
1 1 1 -15 1   30 o 21.833  1.0427 5.2249  0.4387  6.0462  0.5840  4.1611  0.6647  24.076  1.2129 19.590  1.6965 4.486130       2.085423  
1 1 1 -15 1   31 o 15.785  1.0855 2.7465  0.3141  2.8445  0.3813  2.5395  0.5543  16.490  1.1560 15.081  1.8377 1.408316       2.171085  
1 1 1 -15 1   33 o 10.108  1.5088 1.1179  0.3050  1.1179  0.3050  ?       ?       10.108  1.5088 ?       ?      ?              ?         
1 1 1 -15 1   34 f 6.0616  2.2704 0.4540  0.3714  0.4540  0.3714  ?       ?       6.0616  2.2704 ?       ?      ?              ?         
1 1 1 -15 2   1  f 42.859  1.3226 18.357  1.1309  19.080  1.6702  17.745  1.5369  43.634  1.9139 42.083  1.8260 1.550259       2.645254  
1 1 1 -15 2   2  o 47.088  1.4583 22.223  1.3730  22.441  1.9667  22.015  1.9177  47.313  2.0784 46.863  2.0461 0.4495888      2.916557  
1 1 1 -15 2   3  o 54.261  2.3096 0.0000  0.0000  ?       ?       29.532  2.5064  ?       ?      54.261  2.3096 ?              ?         
1 1 1 -15 2   4  o 97.213  3.5322 96.903  6.6010  91.731  10.795  99.991  8.3426  94.919  5.6863 99.506  4.1920 -4.586815      7.064465  
1 1 1 -15 2   5  o 128.585 5.5266 170.349 14.169  162.971 19.153  179.268 21.057  125.626 7.6231 131.545 8.0038 -5.918991      11.05311  
1 1 1 -15 2   6  o 58.776  2.5180 34.671  2.9599  34.671  2.9599  ?       ?       58.776  2.5180 ?       ?      ?              ?         
1 1 1 -15 2   7  o 45.497  1.4263 20.687  1.2948  21.626  1.9116  19.890  1.7600  46.447  2.0578 44.548  1.9754 1.898922       2.852525  
1 1 1 -15 2   8  o 58.353  1.7627 34.160  2.0562  34.695  2.9632  33.663  2.8555  58.792  2.5201 57.915  2.4653 0.8769569      3.525434  
1 1 1 -15 2   9  o 41.875  1.3606 17.580  1.1390  17.040  1.6143  18.116  1.6072  41.232  1.9576 42.517  1.8901 -1.285179      2.721116  
1 1 1 -15 2   10 o 34.437  1.2158 11.567  0.8203  13.411  1.3319  10.441  1.0411  36.585  1.8203 32.289  1.6122 4.296822       2.431591  
1 1 1 -15 2   11 o 24.333  1.1164 5.9033  0.5408  5.1496  0.7404  6.7657  0.7919  22.674  1.6326 25.993  1.5233 -3.318249      2.232891  
1 1 1 -15 2   12 o 87.940  2.6329 78.114  4.6300  78.722  6.6154  77.531  6.4824  88.269  3.7473 87.610  3.6995 0.6590042      5.265799  
1 1 1 -15 2   13 o 76.320  3.2927 58.550  4.9673  64.599  7.7653  54.361  6.4623  79.539  4.8814 73.101  4.4202 6.438614       6.585306  
1 1 1 -15 2   14 o 89.277  2.6821 80.868  4.7888  81.140  6.8054  80.600  6.7399  89.422  3.8052 89.132  3.7808 0.2898407      5.364174  
1 1 1 -15 2   15 o 70.740  2.1385 50.247  3.0091  53.694  4.5492  47.566  4.0121  72.857  3.1220 68.622  2.9234 4.235367       4.277026  
1 1 1 -15 2   16 o 32.574  1.2040 10.668  0.7837  10.288  1.1170  11.036  1.1000  31.998  1.7453 33.149  1.6591 -1.150949      2.408057  
1 1 1 -15 2   17 o 65.153  1.9971 43.046  2.6006  41.789  3.5999  44.417  3.7611  64.166  2.8051 66.140  2.8433 -1.974098      3.994112  
1 1 1 -15 2   18 o 55.215  2.4258 31.292  2.6748  32.828  3.9161  29.948  3.6620  56.465  3.4677 53.965  3.3930 2.500763       4.851524  
1 1 1 -15 2   19 o 65.330  2.0203 43.244  2.6189  40.165  3.4515  47.423  4.0207  62.673  2.7536 67.986  2.9570 -5.313351      4.040552  
1 1 1 -15 2   20 o 50.489  1.6000 25.940  1.6129  26.639  2.3626  25.329  2.2073  51.105  2.3115 49.873  2.2129 1.231483       3.200006  
1 1 1 -15 2   21 o 44.935  2.0473 0.0000  0.0000  ?       ?       20.592  1.8399  ?       ?      44.935  2.0473 ?              ?         
1 1 1 -15 2   22 o 27.592  1.1576 7.5009  0.6267  8.9351  1.0140  6.6144  0.7972  29.644  1.7103 25.540  1.5606 4.103285       2.315254  
1 1 1 -15 2   23 o 13.734  2.2771 0.0000  0.0000  ?       ?       1.9514  0.6255  ?       ?      13.734  2.2771 ?              ?         
1 1 1 -15 2   24 o 9.0670  2.7279 0.0365  0.7619  1.1142  1.5345  -0.3161 0.8778  11.347  4.5168 6.7872  3.0600 4.559452       5.455728  
1 1 1 -15 2   25 o 16.798  1.6752 2.8987  0.5628  2.8987  0.5628  ?       ?       16.798  1.6752 ?       ?      ?              ?         
1 1 1 -15 2   26 o 12.564  2.5933 0.0000  0.0000  ?       ?       1.7634  0.6294  ?       ?      12.564  2.5933 ?              ?         
1 1 1 -15 2   28 o 22.900  1.4610 5.7270  0.6634  6.4519  0.9318  4.9819  0.9447  24.518  1.9003 21.281  2.2197 3.236425       2.922004  
1 1 1 -15 2   29 o 16.640  1.1247 3.0178  0.3278  3.0765  0.3845  2.8616  0.6270  17.231  1.1157 16.050  1.9532 1.181286       2.249434  
1 1 1 -15 2   30 o 8.0626  2.8266 0.0000  0.0000  ?       ?       0.8171  0.5648  ?       ?      8.0626  2.8266 ?              ?         
1 1 1 -15 2   33 o 4.6348  2.2193 0.0000  0.0000  ?       ?       -0.4420 0.5833  ?       ?      4.6348  2.2193 ?              ?         
1 1 1 -15 2   34 o 13.862  1.2127 1.8717  0.2973  1.5051  0.3380  3.1266  0.6252  11.617  1.4546 16.107  1.9409 -4.489531      2.425469  
1 1 1 -15 3   1  o 45.580  1.4324 20.539  1.2955  18.607  1.7066  23.167  1.9902  43.087  1.9804 48.072  2.0700 -4.985748      2.864753  
1 1 1 -15 3   2  o 38.306  1.2392 14.685  0.9478  14.931  1.3851  14.468  1.2998  38.606  1.7939 38.005  1.7101 0.6013069      2.478377  
1 1 1 -15 3   3  o 53.112  2.0244 28.582  2.0187  27.616  3.4934  29.065  2.4734  52.391  3.3340 53.834  2.2973 -1.443344      4.048799  
1 1 1 -15 3   4  o 73.131  2.1863 53.729  3.1964  52.660  4.4422  54.877  4.6029  72.380  3.0687 73.883  3.1150 -1.502357      4.372628  
1 1 1 -15 3   5  o 88.748  3.7556 79.969  6.6648  79.138  9.3184  80.840  9.5362  88.285  5.2775 89.212  5.3447 -0.9272003     7.511144  
1 1 1 -15 3   6  o 145.316 5.4078 218.114 14.802  218.256 18.144  217.832 25.591  146.171 6.2066 144.461 8.8575 1.710129       10.81557  
1 1 1 -15 3   7  o 127.218 3.8090 164.446 9.6874  161.643 13.464  167.455 13.949  126.114 5.3380 128.323 5.4352 -2.209572      7.618084  
1 1 1 -15 3   8  o 64.554  1.9447 41.854  2.5106  41.411  3.5296  42.308  3.5717  64.208  2.7486 64.900  2.7517 -0.6919327     3.889315  
1 1 1 -15 3   9  o 42.323  1.3700 17.955  1.1595  17.557  1.6390  18.353  1.6406  41.854  1.9580 42.793  1.9168 -0.9396019     2.740066  
1 1 1 -15 3   10 o 50.672  1.5839 25.714  1.6032  26.464  2.3377  25.048  2.2029  51.366  2.2755 49.978  2.2039 1.388706       3.167806  
1 1 1 -15 3   11 o 93.799  2.7982 88.773  5.2474  87.251  7.3015  90.399  7.5465  92.975  3.9266 94.624  3.9876 -1.649017      5.596394  
1 1 1 -15 3   12 o 136.169 4.1047 189.892 11.173  186.323 15.502  193.749 16.117  134.871 5.7472 137.467 5.8620 -2.595703      8.209299  
1 1 1 -15 3   13 o 67.112  2.9264 45.217  3.8864  49.133  6.0372  42.445  5.0787  69.516  4.3423 64.709  3.9243 4.806702       5.852827  
1 1 1 -15 3   14 o 24.844  1.7172 6.1907  0.8532  6.1907  0.8532  ?       ?       24.844  1.7172 ?       ?      ?              ?         
1 1 1 -15 3   15 o 33.663  1.7272 0.0000  0.0000  ?       ?       11.373  1.1629  ?       ?      33.663  1.7272 ?              ?         
1 1 1 -15 3   16 o 18.363  1.2798 3.3961  0.4685  3.7203  0.6640  3.0748  0.6612  19.242  1.7254 17.485  1.8907 1.757162       2.559680  
1 1 1 -15 3   17 o 30.142  1.1994 9.1011  0.7208  9.5607  1.0720  8.7219  0.9737  30.830  1.7386 29.455  1.6529 1.375067       2.398863  
1 1 1 -15 3   18 o 84.908  3.8116 76.913  6.4381  72.901  8.5923  82.050  9.7218  82.600  5.2011 87.216  5.5734 -4.616409      7.623265  
1 1 1 -15 3   19 o 41.418  1.4048 17.270  1.1606  16.045  1.5746  18.727  1.7173  39.821  1.9771 43.015  1.9961 -3.194958      2.809530  
1 1 1 -15 3   20 o 24.311  1.1438 5.9124  0.5534  5.2467  0.7435  6.7395  0.8287  22.789  1.6311 25.833  1.6040 -3.043669      2.287662  
1 1 1 -15 3   21 o 42.814  1.9899 0.0000  0.0000  ?       ?       18.678  1.7039  ?       ?      42.814  1.9899 ?              ?         
1 1 1 -15 3   22 o 15.693  1.4122 2.5353  0.4399  2.8748  0.6203  2.1919  0.6238  16.782  1.8481 14.604  2.1358 2.178002       2.824363  
1 1 1 -15 3   23 o 48.191  1.5904 23.950  1.5306  22.622  2.0976  25.463  2.2385  46.771  2.2424 49.611  2.2561 -2.839802      3.180897  
1 1 1 -15 3   24 o 19.661  2.5729 3.7490  0.8644  5.8645  1.7975  3.1126  0.9859  22.496  4.1510 16.825  3.0412 5.670977       5.145871  
1 1 1 -15 3   25 o 17.815  1.7692 3.2714  0.6303  3.2714  0.6303  ?       ?       17.815  1.7692 ?       ?      ?              ?         
1 1 1 -15 3   26 o 40.389  1.3441 16.862  1.0779  19.236  1.6478  15.085  1.4251  42.817  1.9242 37.960  1.8771 4.856678       2.688100  
1 1 1 -15 3   27 o 23.356  1.0197 5.4538  0.4461  5.1325  0.5365  6.1730  0.8027  22.396  1.1978 24.315  1.6506 -1.918806      2.039387  
1 1 1 -15 3   28 o 10.930  2.4596 1.3990  0.5247  1.3990  0.5247  ?       ?       10.930  2.4596 ?       ?      ?              ?         
1 1 1 -15 3   29 o 15.668  1.1347 2.5477  0.3556  2.5477  0.3556  ?       ?       15.668  1.1347 ?       ?      ?              ?         
1 1 1 -15 3   30 o 20.095  1.0511 4.3898  0.3996  4.5424  0.4981  4.1141  0.6695  20.831  1.1955 19.358  1.7292 1.472965       2.102227  
1 1 1 -15 3   31 o 4.7953  1.9196 0.1795  0.2789  0.1795  0.2789  ?       ?       4.7953  1.9196 ?       ?      ?              ?         
1 1 1 -15 3   32 o 14.837  1.8982 3.1377  0.4576  3.4474  0.5349  2.2929  0.8834  17.720  1.5093 11.953  3.4835 5.766600       3.796404  
1 1 1 -15 3   33 o 5.5573  2.4657 0.0000  0.0000  ?       ?       0.1824  0.5484  ?       ?      5.5573  2.4657 ?              ?         
1 1 1 -15 4   1  o 39.360  1.2660 15.378  0.9880  16.570  1.5203  14.506  1.3000  40.666  1.8692 38.055  1.7081 2.611347       2.532084  
1 1 1 -15 4   2  o 24.927  1.0474 6.2316  0.5213  5.9218  0.7456  6.5278  0.7291  24.319  1.5330 25.535  1.4277 -1.216265      2.094885  
1 1 1 -15 4   3  o 50.836  1.5593 25.902  1.5844  26.173  2.2854  25.651  2.1986  51.090  2.2366 50.582  2.1733 0.5079422      3.118629  
1 1 1 -15 4   4  o 67.504  2.0278 45.754  2.7366  46.377  3.9345  45.171  3.8090  67.946  2.8953 67.062  2.8399 0.8839722      4.055563  
1 1 1 -15 4   5  o 65.919  2.8001 43.371  3.6600  40.573  4.8133  47.205  5.6354  63.448  3.7931 68.389  4.1201 -4.941181      5.600245  
1 1 1 -15 4   6  o 114.531 3.4147 132.862 7.8212  133.673 11.138  132.073 10.986  114.870 4.8479 114.192 4.8102 0.6778793      6.829410  
1 1 1 -15 4   7  o 112.153 3.3518 127.244 7.5106  130.640 10.921  124.196 10.346  113.550 4.8087 110.755 4.6706 2.795273       6.703607  
1 1 1 -15 4   8  o 92.845  2.7789 86.762  5.1492  90.346  7.5862  83.700  7.0118  94.602  4.0095 91.089  3.8489 3.512260       5.557889  
1 1 1 -15 4   9  o 69.000  2.0768 47.765  2.8612  49.370  4.1931  46.366  3.9141  70.077  2.9918 67.924  2.8812 2.152466       4.153574  
1 1 1 -15 4   10 o 77.824  2.3291 60.627  3.6100  64.316  5.4111  57.669  4.8462  79.932  3.3848 75.715  3.2003 4.216805       4.658195  
1 1 1 -15 4   11 o 76.640  2.2971 59.119  3.5209  59.048  4.9882  59.190  4.9706  76.593  3.2563 76.687  3.2408 -0.9420013E-01 4.594162  
1 1 1 -15 4   12 o 132.653 3.9949 180.194 10.597  181.957 15.137  178.500 14.841  133.273 5.6790 132.033 5.6202 1.239563       7.989816  
1 1 1 -15 4   13 f 42.110  2.0347 17.144  1.6391  20.323  2.8488  15.571  2.0041  44.876  3.1740 39.344  2.5468 5.531734       4.069492  
1 1 1 -15 4   14 o 58.315  1.7917 34.173  2.0864  35.280  3.0550  33.204  2.8561  59.192  2.5806 57.438  2.4863 1.753819       3.583449  
1 1 1 -15 4   15 o 94.860  2.8655 91.806  5.4350  92.937  7.7941  90.736  7.5826  95.414  4.0844 94.307  4.0202 1.106766       5.730958  
1 1 1 -15 4   16 o 38.438  1.3423 14.859  1.0303  14.961  1.5018  14.767  1.4162  38.557  1.9474 38.319  1.8479 0.2388229      2.684660  
1 1 1 -15 4   17 o 48.247  1.5728 23.509  1.5173  22.789  2.1336  24.246  2.1581  47.495  2.2461 49.000  2.2021 -1.505028      3.145552  
1 1 1 -15 4   18 o 20.849  1.6152 4.0067  0.6230  3.4353  0.7324  5.5031  1.1852  18.439  1.9861 23.260  2.5477 -4.821159      3.230344  
1 1 1 -15 4   19 f 72.855  2.2585 54.750  3.2880  55.913  4.7682  53.696  4.5400  73.558  3.2411 72.152  3.1462 1.405640       4.516992  
1 1 1 -15 4   20 o 35.164  1.2976 12.463  0.9097  11.254  1.2385  13.880  1.3406  33.316  1.8588 37.012  1.8110 -3.695976      2.595130  
1 1 1 -15 4   21 f 28.596  1.6593 0.0000  0.0000  ?       ?       8.2855  0.9490  ?       ?      28.596  1.6593 ?              ?         
1 1 1 -15 4   22 o 53.886  1.7368 30.145  1.8714  29.448  2.6221  30.869  2.6718  53.246  2.4623 54.525  2.4500 -1.279762      3.473522  
1 1 1 -15 4   23 o 28.737  1.3818 8.2415  0.6745  8.0294  0.7682  8.9553  1.4095  28.149  1.3644 29.324  2.4032 -1.175198      2.763553  
1 1 1 -15 4   24 o 16.234  1.8549 3.1562  0.4385  3.3707  0.4908  2.3074  0.9762  18.224  1.3465 14.243  3.4569 3.980409       3.709896  
1 1 1 -15 4   25 o 33.843  1.1900 11.762  0.8030  13.089  1.1635  10.555  1.1097  35.692  1.6300 31.994  1.7342 3.697430       2.379948  
1 1 1 -15 4   26 o 6.9611  1.7226 0.2499  0.2181  0.1425  0.2332  1.0020  0.6170  4.5488  1.7750 9.3733  2.9527 -4.824502      3.445195  
1 1 1 -15 4   27 f 14.286  1.9203 1.8372  0.5307  0.7399  0.6307  4.4962  0.9819  8.3126  2.9796 20.259  2.4232 -11.94664      3.840545  
1 1 1 -15 4   28 o 8.8010  1.5819 0.9614  0.2463  1.0253  0.2719  0.6695  0.5813  9.8947  1.3741 7.7072  2.8498 2.187426       3.163754  
1 1 1 -15 4   29 o 12.552  2.5456 0.0000  0.0000  ?       ?       1.8926  0.6167  ?       ?      12.552  2.5456 ?              ?         
1 1 1 -15 4   30 o 21.477  1.0282 4.7736  0.4127  4.4856  0.4958  5.4225  0.7442  20.687  1.1985 22.267  1.6712 -1.580034      2.056478  
1 1 1 -15 4   31 o 11.311  1.4058 0.9964  0.2617  0.6281  0.2884  2.7172  0.6233  7.2878  1.9426 15.334  2.0326 -8.045931      2.811633  
1 1 1 -15 4   32 o 8.9018  1.5240 1.3323  0.3672  1.7580  0.4048  -0.6434 0.8721  12.495  1.6200 5.3083  2.5819 7.186915       3.048063  
1 1 1 -15 4   33 o 7.4150  1.3325 0.7699  0.3043  1.2857  0.3523  -0.7456 0.6038  10.589  1.6635 4.2413  2.0820 6.347430       2.664940  
1 1 1 -15 5   1  o 80.756  2.4332 65.562  3.9238  67.135  5.7379  64.180  5.3779  81.653  3.5136 79.859  3.3671 1.794487       4.866484  
1 1 1 -15 5   2  o 66.610  2.0012 44.563  2.6660  44.228  3.7574  44.903  3.7834  66.358  2.8311 66.862  2.8292 -0.5043793     4.002473  
1 1 1 -15 5   3  f 111.428 3.3279 125.559 7.4123  122.769 10.274  128.588 10.705  110.150 4.6635 112.706 4.7489 -2.555954      6.655856  
1 1 1 -15 5   4  o 47.255  1.8081 21.323  1.5388  24.922  2.9972  20.035  1.7931  49.799  3.0093 44.711  2.0052 5.087704       3.616185  
1 1 1 -15 5   5  o 166.764 7.3341 294.336 24.449  300.285 35.265  288.829 33.925  168.291 10.477 165.238 10.266 3.053619       14.66818  
1 1 1 -15 5   6  o 82.796  2.4739 69.022  4.0966  69.017  5.8029  69.026  5.7839  82.793  3.5045 82.800  3.4927 -0.7217407E-02 4.947783  
1 1 1 -15 5   7  o 74.521  2.2331 55.784  3.3245  57.248  4.8397  54.475  4.5746  75.439  3.2077 73.602  3.1076 1.836708       4.466152  
1 1 1 -15 5   8  o 85.998  2.5729 74.443  4.4207  76.574  6.4309  72.534  6.0869  87.154  3.6894 84.842  3.5872 2.311554       5.145833  
1 1 1 -15 5   9  o 50.472  1.5913 25.545  1.6051  25.705  2.3192  25.398  2.2236  50.621  2.2907 50.323  2.2094 0.2982025      3.182579  
1 1 1 -15 5   10 f 139.067 4.1746 196.991 11.596  203.316 16.921  191.390 15.923  141.126 5.9950 137.009 5.8110 4.116867       8.349128  
1 1 1 -15 5   11 f 176.648 5.3830 323.736 19.018  323.963 26.938  323.510 26.853  176.701 7.6224 176.594 7.6031 0.1075745      10.76604  
1 1 1 -15 5   12 f 100.040 3.0043 101.526 6.0108  101.770 8.5446  101.287 8.4572  100.154 4.2658 99.927  4.2317 0.2261810      6.008626  
1 1 1 -15 5   13 o 92.204  3.9893 87.578  7.3562  87.294  10.440  87.859  10.367  92.042  5.6712 92.367  5.6119 -0.3256302     7.978530  
1 1 1 -15 5   14 o 19.097  2.0022 3.6630  0.7647  3.6630  0.7647  ?       ?       19.097  2.0022 ?       ?      ?              ?         
1 1 1 -15 5   15 o 48.448  1.5659 23.562  1.5128  24.459  2.2420  22.812  2.0499  49.284  2.2745 47.612  2.1527 1.671768       3.131710  
1 1 1 -15 5   16 f 37.510  1.3348 13.761  0.9818  16.176  1.5911  12.277  1.2476  40.080  1.9849 34.940  1.7853 5.139511       2.669640  
1 1 1 -15 5   17 o 62.255  2.7402 39.981  3.4096  41.388  4.9319  38.693  4.7189  63.292  3.8961 61.218  3.8542 2.073986       5.480374  
1 1 1 -15 5   18 o 53.633  1.7259 29.004  1.8431  26.725  2.4691  31.873  2.7697  51.284  2.4072 55.981  2.4738 -4.697304      3.451735  
1 1 1 -15 5   19 o 16.464  2.1335 0.0000  0.0000  ?       ?       2.7526  0.7025  ?       ?      16.464  2.1335 ?              ?         
1 1 1 -15 5   20 f 36.428  1.2383 13.484  0.8993  14.120  1.2441  12.788  1.3015  37.353  1.6653 35.502  1.8330 1.850201       2.476516  
1 1 1 -15 5   21 o 36.723  1.2216 13.440  0.8781  12.561  1.1168  14.862  1.4212  35.222  1.5853 38.223  1.8591 -3.001453      2.443289  
1 1 1 -15 5   22 o 36.166  1.2331 13.275  0.8888  14.947  1.3043  11.825  1.2144  38.299  1.7028 34.034  1.7841 4.264687       2.466281  
1 1 1 -15 5   23 o 31.299  1.4690 10.664  0.8636  12.366  1.1124  8.0840  1.3699  34.819  1.5975 27.779  2.4657 7.039900       2.937980  
1 1 1 -15 5   24 o 31.245  1.4635 10.656  0.8552  12.069  1.0867  8.3583  1.3861  34.349  1.5818 28.141  2.4627 6.208204       2.926916  
1 1 1 -15 5   25 o 19.366  1.2485 4.2638  0.4299  5.0413  0.5357  2.8575  0.7204  22.270  1.2027 16.461  2.1883 5.808884       2.497009  
1 1 1 -15 5   26 o 23.312  1.2973 5.5750  0.6049  5.5750  0.6049  ?       ?       23.312  1.2973 ?       ?      ?              ?         
1 1 1 -15 5   27 o 24.058  1.6355 6.2496  0.7695  8.1566  1.1472  4.6898  1.0375  27.553  2.0819 20.562  2.5229 6.991318       3.270969  
1 1 1 -15 5   28 o 12.468  1.2832 1.1712  0.2548  0.8854  0.2765  2.7741  0.6550  9.1415  1.5126 15.795  2.0733 -6.653872      2.566436  
1 1 1 -15 5   29 o 7.5491  1.7023 0.4107  0.2523  0.2102  0.2801  1.2747  0.5815  5.0273  1.9485 10.071  2.7919 -5.043619      3.404643  
1 1 1 -15 5   30 o 8.9325  1.6787 0.7201  0.2592  0.5142  0.2877  1.6108  0.5983  6.6456  2.0010 11.219  2.6958 -4.573799      3.357301  
1 1 1 -15 5   31 o 4.0051  1.3930 -0.6649 0.2714  -0.8282 0.3062  -0.0670 0.5860  2.6298  1.3229 5.3803  2.4518 -2.750551      2.785935  
1 1 1 -15 5   32 f 11.550  1.5594 1.4745  0.3602  1.4745  0.3602  ?       ?       11.550  1.5594 ?       ?      ?              ?         
1 1 1 -15 5   33 o 20.295  1.2442 4.9675  0.4740  5.9454  0.6275  3.6682  0.7234  23.308  1.3462 17.283  2.0928 6.025492       2.488353  
1 1 1 -15 6   1  o 148.855 4.4741 226.588 13.320  226.510 18.839  226.667 18.835  148.828 6.3293 148.881 6.3255 -0.5337524E-01 8.948241  
1 1 1 -15 6   2  o 133.262 3.9921 180.716 10.640  179.645 14.979  181.807 15.115  132.867 5.6370 133.657 5.6544 -0.7902374     7.984170  
1 1 1 -15 6   3  o 156.656 4.7141 251.407 14.770  251.869 20.940  250.949 20.835  156.793 6.6775 156.518 6.6558 0.2742767      9.428105  
1 1 1 -15 6   4  o 102.644 4.3640 107.466 8.9526  110.207 12.957  104.963 12.384  103.872 6.2370 101.415 6.1057 2.457123       8.728061  
1 1 1 -15 6   5  o 66.979  2.5018 44.583  3.1102  43.618  3.7366  46.761  5.6120  65.896  2.8352 68.061  4.1228 -2.164169      5.003572  
1 1 1 -15 6   6  o 13.855  1.6035 1.9546  0.4327  2.1912  0.6207  1.7309  0.6037  14.784  2.0992 12.926  2.4246 1.858457       3.207047  
1 1 1 -15 6   7  o 58.966  1.8046 34.902  2.1278  35.018  3.0412  34.790  2.9782  59.060  2.5746 58.873  2.5293 0.1878433      3.609179  
1 1 1 -15 6   8  o 40.923  1.3658 16.774  1.1174  16.146  1.5594  17.435  1.6019  40.137  1.9426 41.710  1.9203 -1.572395      2.731543  
1 1 1 -15 6   9  o 173.955 5.2755 312.420 18.353  310.270 25.774  314.631 26.140  173.368 7.4332 174.542 7.4881 -1.173706      10.55098  
1 1 1 -15 6   10 o 136.378 4.1025 189.652 11.187  192.095 16.040  187.338 15.609  137.213 5.8450 135.543 5.7581 1.670059       8.204913  
1 1 1 -15 6   11 o 58.073  1.7900 33.855  2.0782  33.005  2.8928  34.761  2.9876  57.321  2.5233 58.824  2.5394 -1.503639      3.579935  
1 1 1 -15 6   12 o 57.683  2.5913 32.963  2.9549  29.173  3.8395  38.468  4.6277  53.718  3.5738 61.649  3.7533 -7.931568      5.182559  
1 1 1 -15 6   13 o 78.371  3.4047 62.833  5.3347  63.123  7.6524  62.558  7.4410  78.525  4.8725 78.216  4.7567 0.3095245      6.809398  
1 1 1 -15 6   14 o 22.457  1.4397 4.9509  0.6183  3.1933  0.8124  7.3693  0.9530  17.816  2.2800 27.098  1.7584 -9.281765      2.879302  
1 1 1 -15 6   15 o 58.301  1.7789 34.224  2.0680  33.162  2.8011  35.496  3.0660  57.326  2.4432 59.277  2.5862 -1.951088      3.557729  
1 1 1 -15 6   16 o 66.954  2.0318 45.361  2.7116  43.699  3.6615  47.380  4.0351  65.630  2.7895 68.279  2.9549 -2.648682      4.063610  
1 1 1 -15 6   17 o 49.609  2.2359 25.156  2.2115  24.615  2.9980  25.801  3.2755  49.065  3.0552 50.154  3.2655 -1.089554      4.471851  
1 1 1 -15 6   18 o 18.876  1.2405 4.0175  0.4076  4.7096  0.4988  2.6263  0.7072  21.659  1.1515 16.092  2.1975 5.567251       2.480909  
1 1 1 -15 6   19 o 31.660  1.1568 10.025  0.7268  11.982  1.0824  8.4190  0.9807  34.458  1.5705 28.862  1.6990 5.595930       2.313669  
1 1 1 -15 6   20 o 20.853  1.1551 4.3756  0.4817  4.3756  0.4817  ?       ?       20.853  1.1551 ?       ?      ?              ?         
1 1 1 -15 6   21 o 10.531  2.9831 0.0000  0.0000  ?       ?       1.1981  0.6569  ?       ?      10.531  2.9831 ?              ?         
1 1 1 -15 6   23 o 26.623  1.7122 7.2538  0.9117  7.2538  0.9117  ?       ?       26.623  1.7122 ?       ?      ?              ?         
1 1 1 -15 6   25 o 50.272  1.6605 26.222  1.6376  31.300  2.6510  23.089  2.0824  53.935  2.4576 46.610  2.2339 7.324825       3.321097  
1 1 1 -15 6   26 o 8.9388  1.4543 0.8263  0.2600  0.8263  0.2600  ?       ?       8.9388  1.4543 ?       ?      ?              ?         
1 1 1 -15 6   27 o 11.316  1.8189 1.5172  0.4838  0.2899  0.6934  2.6817  0.6754  6.9691  2.9299 15.663  2.1562 -8.694057      3.637727  
1 1 1 -15 6   28 o 10.460  1.6587 1.5491  0.2960  1.7264  0.3289  0.7928  0.6793  12.838  1.2808 8.0816  3.0601 4.756686       3.317359  
1 1 1 -15 6   29 o 13.005  2.6399 0.0000  0.0000  ?       ?       2.0912  0.6627  ?       ?      13.005  2.6399 ?              ?         
1 1 1 -15 6   30 o 6.2918  2.7184 0.0000  0.0000  ?       ?       0.2622  0.6260  ?       ?      6.2918  2.7184 ?              ?         
1 1 1 -15 6   31 o 10.663  1.4892 1.9117  0.4357  2.8536  0.5034  -0.9004 0.8697  16.131  1.5602 5.1957  2.5371 10.93519       2.978461  
1 1 1 -15 6   32 o 14.153  1.5282 2.5776  0.3587  2.8290  0.4295  1.9981  0.6520  16.198  1.3258 12.108  2.7540 4.089992       3.056454  
1 1 1 -15 6   33 o 4.8129  2.3198 0.0000  0.0000  ?       ?       -0.4344 0.6640  ?       ?      4.8129  2.3198 ?              ?         
1 1 1 -15 7   1  o 55.401  1.6740 30.723  1.8525  32.203  2.7034  29.412  2.5436  56.655  2.3858 54.147  2.3488 2.508076       3.347987  
1 1 1 -15 7   2  o 99.845  3.6873 99.909  6.8151  104.721 12.344  97.799  8.1737  101.275 6.0942 98.415  4.1527 2.860054       7.374591  
1 1 1 -15 7   3  o 119.552 3.5644 144.971 8.5225  145.053 12.049  144.888 12.057  119.588 5.0376 119.518 5.0439 0.7011414E-01  7.128706  
1 1 1 -15 7   4  o 136.987 5.9172 194.834 16.196  200.486 23.542  189.756 22.316  138.801 8.4805 135.174 8.2544 3.626511       11.83446  
1 1 1 -15 7   5  o 50.948  1.9057 26.054  1.8179  26.032  2.2114  26.100  3.1924  50.953  2.1700 50.944  3.1333 0.8270264E-02  3.811362  
1 1 1 -15 7   6  o 70.456  2.1071 49.901  2.9691  50.075  4.1887  49.725  4.2092  70.581  2.9673 70.331  2.9924 0.2506485      4.214201  
1 1 1 -15 7   7  o 19.964  1.0481 3.8724  0.3872  3.6924  0.4613  4.3012  0.7120  19.207  1.2009 20.721  1.7180 -1.513573      2.096117  
1 1 1 -15 7   8  o 148.882 4.4799 226.566 13.324  233.911 19.410  220.020 18.324  151.113 6.4223 146.651 6.2475 4.462021       8.959710  
1 1 1 -15 7   9  o 91.818  2.7366 85.004  5.0233  83.904  6.9855  86.181  7.2288  91.212  3.8293 92.424  3.9107 -1.212547      5.473283  
1 1 1 -15 7   10 o 132.217 3.9666 178.353 10.488  180.041 14.960  176.722 14.708  132.822 5.6318 131.613 5.5875 1.209274       7.933287  
1 1 1 -15 7   11 o 165.862 5.0681 286.203 16.807  290.877 24.135  281.802 23.418  167.128 7.2206 164.596 7.1137 2.531845       10.13615  
1 1 1 -15 7   12 o 36.444  1.6845 13.273  1.2231  15.014  1.8024  11.787  1.6652  38.650  2.3316 34.238  2.4318 4.412285       3.368997  
1 1 1 -15 7   13 o 124.210 3.7654 158.917 9.3524  157.525 13.087  160.369 13.370  123.678 5.2909 124.742 5.3589 -1.064674      7.530714  
1 1 1 -15 7   14 o 74.775  2.2539 56.634  3.3695  56.198  4.6963  57.097  4.8373  74.489  3.1523 75.061  3.2222 -0.5720444     4.507743  
1 1 1 -15 7   15 o 85.524  2.5910 74.822  4.4319  75.282  6.2820  74.365  6.2533  85.788  3.6614 85.261  3.6672 0.5270462      5.182073  
1 1 1 -15 7   16 o 56.261  2.5031 31.800  2.7647  29.181  3.5305  35.950  4.4454  53.421  3.3044 59.102  3.7608 -5.680805      5.006268  
1 1 1 -15 7   17 o 33.366  1.1922 11.149  0.7820  10.858  1.0105  11.584  1.2348  32.847  1.5381 33.886  1.8220 -1.038120      2.384446  
1 1 1 -15 7   18 o 28.324  1.1076 7.9829  0.6027  7.7287  0.7487  8.4510  1.0160  27.720  1.3505 28.928  1.7560 -1.208439      2.215289  
1 1 1 -15 7   19 f 25.771  1.2685 6.6848  0.6538  6.6848  0.6538  ?       ?       25.771  1.2685 ?       ?      ?              ?         
1 1 1 -15 7   20 o 21.817  1.4666 4.9360  0.6243  3.7249  0.8850  6.1354  0.8808  19.054  2.3224 24.580  1.7916 -5.526367      2.933217  
1 1 1 -15 7   21 f 19.147  1.2712 3.7036  0.4868  3.7036  0.4868  ?       ?       19.147  1.2712 ?       ?      ?              ?         
1 1 1 -15 7   22 o 25.574  1.1516 6.8559  0.5714  8.0903  0.7731  5.3691  0.8484  28.256  1.3680 22.893  1.8530 5.362696       2.303280  
1 1 1 -15 7   23 o 31.839  2.0107 10.472  1.2804  10.472  1.2804  ?       ?       31.839  2.0107 ?       ?      ?              ?         
1 1 1 -15 7   24 o 54.099  1.7576 31.044  1.8995  32.765  2.7663  29.508  2.6129  55.507  2.4918 52.692  2.4794 2.815269       3.515175  
1 1 1 -15 7   25 f 21.235  1.2463 4.9833  0.4954  6.0665  0.6513  3.4966  0.7630  24.326  1.3387 18.144  2.1027 6.181795       2.492660  
1 1 1 -15 7   26 o 13.887  2.2304 2.4783  0.6462  3.3474  0.8455  1.2578  1.0020  17.486  2.4177 10.288  3.7487 7.198074       4.460715  
1 1 1 -15 7   27 o 27.992  1.4509 8.2411  0.8123  8.2411  0.8123  ?       ?       27.992  1.4509 ?       ?      ?              ?         
1 1 1 -15 7   28 o 3.3448  1.6089 -0.4074 0.3153  -0.4074 0.3153  ?       ?       3.3448  1.6089 ?       ?      ?              ?         
1 1 1 -15 7   29 o 14.756  1.4156 2.5534  0.3423  2.6433  0.3987  2.3015  0.6674  15.844  1.2582 13.669  2.5364 2.175713       2.831272  
1 1 1 -15 7   30 o 11.177  1.6334 1.7941  0.3048  2.0168  0.3460  1.0222  0.6443  13.801  1.2535 8.5519  3.0168 5.249429       3.266793  
1 1 1 -15 7   31 o 6.5733  1.8954 0.4658  0.3126  0.4469  0.3363  0.5859  0.8479  6.1014  2.1769 7.0452  3.1034 -0.9438577     3.790778  
1 1 1 -15 7   32 o 3.0023  1.4821 -0.5942 0.3248  -0.5942 0.3248  ?       ?       3.0023  1.4821 ?       ?      ?              ?         
1 1 1 -15 8   1  o 35.181  1.1583 11.480  0.7616  10.028  0.9045  15.017  1.4119  31.648  1.4290 38.714  1.8234 -7.066233      2.316662  
1 1 1 -15 8   2  o 93.386  3.9348 0.0000  0.0000  ?       ?       87.999  7.3491  ?       ?      93.386  3.9348 ?              ?         
1 1 1 -15 8   3  o 77.027  3.2756 59.895  5.0332  57.725  6.8319  62.469  7.4434  75.528  4.5227 78.525  4.7395 -2.996773      6.551184  
1 1 1 -15 8   4  o 49.366  1.5279 23.251  1.4482  20.530  1.7739  28.686  2.5075  45.259  1.9597 53.473  2.3446 -8.213573      3.055770  
1 1 1 -15 8   5  o 105.147 4.4242 111.846 9.3038  111.846 9.3038  ?       ?       105.147 4.4242 ?       ?      ?              ?         
1 1 1 -15 8   6  o 39.203  1.2753 15.419  0.9966  15.672  1.3619  15.127  1.4624  39.553  1.7216 38.852  1.8821 0.7012215      2.550666  
1 1 1 -15 8   7  o 155.719 4.6999 248.411 14.619  256.480 21.328  241.260 20.078  158.040 6.7475 153.398 6.5443 4.641846       9.399875  
1 1 1 -15 8   8  o 36.551  1.2632 13.187  0.9164  15.518  1.3928  11.408  1.2169  39.357  1.7695 33.745  1.8031 5.612156       2.526311  
1 1 1 -15 8   9  o 25.513  1.1019 6.5430  0.5403  6.6074  0.6778  6.4310  0.8946  25.691  1.3192 25.335  1.7655 0.3561764      2.203897  
1 1 1 -15 8   10 o 113.062 3.3862 129.967 7.6544  132.402 11.006  127.687 10.652  114.073 4.8241 112.052 4.7533 2.021370       6.772474  
1 1 1 -15 8   11 o 70.005  2.9827 49.784  4.1759  50.093  5.8960  49.472  5.9153  70.229  4.1977 69.781  4.2385 0.4473343      5.965368  
1 1 1 -15 8   12 o 72.172  2.1802 51.318  3.0846  46.628  3.9224  58.918  4.9935  67.998  2.8842 76.345  3.2703 -8.346886      4.360451  
1 1 1 -15 8   13 o 84.297  2.5367 72.131  4.2766  72.111  6.0188  72.151  6.0776  84.291  3.5702 84.303  3.6046 -0.1170349E-01 5.073421  
1 1 1 -15 8   14 f 88.422  2.6773 79.908  4.7347  80.131  6.6948  79.684  6.6969  88.549  3.7803 88.296  3.7923 0.2531662      5.354659  
1 1 1 -15 8   15 o 84.812  2.5752 73.684  4.3674  74.928  6.2491  72.497  6.1062  85.504  3.6542 84.119  3.6295 1.385086       5.150432  
1 1 1 -15 8   16 o 54.001  2.4356 28.803  2.5625  35.369  4.2526  25.059  3.2110  58.561  3.6309 49.442  3.2472 9.118439       4.871143  
1 1 1 -15 8   17 o 39.327  1.3102 15.653  1.0282  16.358  1.4296  14.898  1.4798  40.262  1.7754 38.392  1.9273 1.869820       2.620360  
1 1 1 -15 8   18 o 38.118  1.2925 14.657  0.9826  16.264  1.4311  13.223  1.3516  40.100  1.7844 36.136  1.8702 3.963749       2.584940  
1 1 1 -15 8   19 o 17.000  1.4524 3.4673  0.3930  4.1159  0.4729  2.0195  0.7065  20.224  1.1691 13.776  2.6591 6.447837       2.904777  
1 1 1 -15 8   20 f 43.322  2.0460 0.0000  0.0000  ?       ?       19.185  1.7727  ?       ?      43.322  2.0460 ?              ?         
1 1 1 -15 8   21 o 42.696  1.4169 18.595  1.2060  20.657  1.7851  16.863  1.6358  44.867  1.9893 40.524  2.0183 4.343849       2.833858  
1 1 1 -15 8   22 o 10.726  1.9285 1.3554  0.3093  1.4159  0.3280  0.8681  0.9310  11.808  1.3887 9.6432  3.5983 2.165106       3.856971  
1 1 1 -15 8   23 o 60.200  1.9472 38.785  2.3423  40.448  3.4027  37.287  3.2291  61.399  2.7710 59.001  2.7365 2.398174       3.894421  
1 1 1 -15 8   24 o 36.203  1.2688 13.226  0.9058  16.334  1.4268  11.127  1.1723  39.663  1.7986 32.742  1.7902 6.920376       2.537696  
1 1 1 -15 8   25 o 10.777  1.6541 1.6980  0.3150  1.9983  0.3508  0.4450  0.7164  13.964  1.2559 7.5890  3.0606 6.375246       3.308293  
1 1 1 -15 8   26 o 18.436  1.5315 3.6099  0.5592  4.2929  0.8641  3.1178  0.7334  19.904  2.1706 16.968  2.1612 2.935890       3.063052  
1 1 1 -15 8   27 o 10.661  2.9858 0.0000  0.0000  ?       ?       1.4585  0.6617  ?       ?      10.661  2.9858 ?              ?         
1 1 1 -15 8   28 o 12.093  1.6429 2.1157  0.3570  2.6967  0.4291  0.8099  0.6433  16.027  1.3387 8.1582  3.0006 7.868661       3.285714  
1 1 1 -15 8   29 o 11.654  2.8153 0.0000  0.0000  ?       ?       1.7701  0.6498  ?       ?      11.654  2.8153 ?              ?         
1 1 1 -15 8   30 f 3.3484  1.6285 -0.5030 0.3468  -0.5030 0.3468  ?       ?       3.3484  1.6285 ?       ?      ?              ?         
1 1 1 -15 8   31 o 9.2071  1.7821 1.0408  0.3046  0.9568  0.3504  1.3002  0.6157  8.9137  2.0132 9.5005  2.9411 -0.5868044     3.564135  
1 1 1 -15 8   32 o 16.074  2.4059 0.0000  0.0000  ?       ?       3.3649  0.7735  ?       ?      16.074  2.4059 ?              ?         
1 1 1 -15 9   1  o 82.873  2.4684 69.176  4.0909  68.851  5.7393  69.511  5.8327  82.679  3.4708 83.067  3.5109 -0.3878632     4.936884  
1 1 1 -15 9   2  o 63.029  3.8574 0.0000  0.0000  ?       ?       40.081  4.8625  ?       ?      63.029  3.8574 ?              ?         
1 1 1 -15 9   3  o 44.435  2.0054 19.668  1.7740  21.743  2.6680  18.024  2.3752  46.515  2.8680 42.354  2.8039 4.160191       4.010885  
1 1 1 -15 9   4  o 17.513  1.1451 2.8708  0.3300  2.7315  0.3687  3.4326  0.7402  16.521  1.1158 18.505  2.0000 -1.984276      2.290179  
1 1 1 -15 9   5  o 38.102  1.6087 14.829  1.1213  15.247  1.3486  13.893  2.0186  39.013  1.7283 37.192  2.7137 1.821220       3.217386  
1 1 1 -15 9   6  o 176.475 5.3678 321.034 18.906  335.295 27.842  308.831 25.755  179.992 7.7343 172.957 7.4454 7.035080       10.73564  
1 1 1 -15 9   7  o 152.132 4.5791 236.922 13.925  241.990 20.087  232.232 19.322  153.663 6.5361 150.600 6.4150 3.062836       9.158257  
1 1 1 -15 9   8  o 75.623  2.2650 57.451  3.4197  55.861  4.6759  59.279  5.0142  74.510  3.1378 76.736  3.2672 -2.226074      4.529910  
1 1 1 -15 9   9  o 27.815  1.1314 7.7949  0.6094  7.9304  0.7744  7.5746  0.9877  28.141  1.3760 27.489  1.7965 0.6521187      2.262880  
1 1 1 -15 9   10 o 66.636  2.0137 44.681  2.6825  45.943  3.8634  43.506  3.7275  67.542  2.8600 65.730  2.8355 1.811577       4.027345  
1 1 1 -15 9   11 o 13.835  1.7951 1.4378  0.3125  1.3038  0.3279  2.7673  1.0327  11.407  1.4372 16.263  3.2900 -4.856262      3.590200  
1 1 1 -15 9   12 o 141.198 4.3266 207.521 12.210  212.723 17.670  202.768 16.890  142.827 6.1860 139.569 6.0507 3.257904       8.653142  
1 1 1 -15 9   13 o 63.248  1.9226 40.417  2.4318  40.933  3.4394  39.901  3.4387  63.655  2.7016 62.840  2.7361 0.8157234      3.845133  
1 1 1 -15 9   14 o 46.021  1.4727 21.350  1.3546  22.271  1.9173  20.432  1.9140  47.020  2.0389 45.022  2.1256 1.997620       2.945356  
1 1 1 -15 9   15 o 23.991  1.9009 5.9286  0.8907  6.3010  1.1650  5.4047  1.3820  24.956  2.3341 23.026  3.0010 1.929928       3.801819  
1 1 1 -15 9   16 o 70.965  2.1854 50.760  3.0645  57.571  4.8088  46.103  3.9765  74.830  3.2131 67.101  2.9631 7.729248       4.370819  
1 1 1 -15 9   17 f 54.579  1.7006 30.272  1.8539  31.981  2.7050  28.759  2.5459  56.023  2.4142 53.134  2.3957 2.889446       3.401152  
1 1 1 -15 9   18 o 8.7771  1.6631 0.1935  0.2438  -0.0207 0.2583  1.9437  0.7381  4.0694  1.7519 13.485  2.8274 -9.415459      3.326183  
1 1 1 -15 9   19 o 36.786  1.2739 13.785  0.9325  14.217  1.2697  13.278  1.3741  37.447  1.6953 36.125  1.9019 1.321968       2.547748  
1 1 1 -15 9   20 o 34.155  1.4108 11.949  0.9516  12.029  1.4675  11.891  1.2499  34.187  2.1463 34.122  1.8315 0.6499100E-01  2.821558  
1 1 1 -15 9   21 o 23.116  1.3487 5.3165  0.6047  7.5144  0.9391  3.7593  0.7904  27.128  1.7308 19.104  2.0688 8.024467       2.697322  
1 1 1 -15 9   22 o 40.668  1.8539 16.996  1.5079  16.996  1.5079  ?       ?       40.668  1.8539 ?       ?      ?              ?         
1 1 1 -15 9   23 o 46.740  1.5642 21.288  1.3972  28.832  2.4625  17.706  1.6967  52.265  2.3557 41.215  2.0584 11.05008       3.128312  
1 1 1 -15 9   24 o 20.086  1.3674 4.6792  0.4884  5.9273  0.6299  2.7970  0.7735  24.068  1.3086 16.105  2.4014 7.962584       2.734809  
1 1 1 -15 9   25 o 6.7807  2.1298 -0.1293 0.6053  0.3416  0.7544  -0.9802 1.0141  7.4130  3.0826 6.1484  2.9398 1.264579       4.259691  
1 1 1 -15 9   26 f 15.049  1.2371 1.8249  0.3077  1.4295  0.3385  3.7087  0.7388  11.676  1.4494 18.422  2.0052 -6.745376      2.474220  
1 1 1 -15 9   27 o 4.1553  1.8350 -0.0326 0.2989  -0.0326 0.2989  ?       ?       4.1553  1.8350 ?       ?      ?              ?         
1 1 1 -15 9   28 o 4.5569  1.9220 0.0878  0.3000  0.0878  0.3000  ?       ?       4.5569  1.9220 ?       ?      ?              ?         
1 1 1 -15 9   30 o 11.723  1.5534 1.5142  0.3642  1.5142  0.3642  ?       ?       11.723  1.5534 ?       ?      ?              ?         
1 1 1 -15 9   31 o 5.6702  1.7577 0.0918  0.2820  -0.0379 0.3073  0.7843  0.7100  4.0364  1.8156 7.3041  3.0102 -3.267702      3.515354  
1 1 1 -15 10  1  o 55.981  2.0836 31.823  2.2553  30.174  3.6426  32.849  2.8720  54.754  3.3263 57.209  2.5101 -2.454372      4.167185  
1 1 1 -15 10  2  f 74.577  4.5139 0.0000  0.0000  ?       ?       56.281  6.7326  ?       ?      74.577  4.5139 ?              ?         
1 1 1 -15 10  3  o 61.502  1.8550 37.962  2.2813  38.878  3.2637  37.086  3.1900  62.227  2.6224 60.776  2.6244 1.451355       3.710054  
1 1 1 -15 10  4  o 85.355  2.5437 73.370  4.3403  72.386  6.0297  74.428  6.2524  84.769  3.5566 85.942  3.6376 -1.172813      5.087354  
1 1 1 -15 10  5  f 55.635  2.1047 29.518  2.2685  42.645  3.6682  21.388  2.8867  65.153  2.8150 46.116  3.1298 19.03711       4.209499  
1 1 1 -15 10  6  o 203.249 6.2502 432.319 25.403  437.362 36.315  427.486 35.549  204.363 8.8849 202.136 8.7932 2.227020       12.50050  
1 1 1 -15 10  7  o 85.434  2.5519 73.613  4.3599  73.444  6.1225  73.787  6.2102  85.339  3.5872 85.529  3.6305 -0.1902924     5.103726  
1 1 1 -15 10  8  f 164.334 5.0112 280.398 16.470  279.608 23.217  281.197 23.368  164.113 7.0736 164.556 7.1003 -0.4427338     10.02246  
1 1 1 -15 10  9  o 61.375  1.8754 37.494  2.2862  41.342  3.4927  34.610  3.0240  64.090  2.7249 58.660  2.5776 5.429676       3.750834  
1 1 1 -15 10  10 o 52.874  2.2913 28.218  2.4218  29.440  3.4845  27.076  3.3683  53.983  3.2274 51.766  3.2534 2.216885       4.582683  
1 1 1 -15 10  11 o 56.297  1.7381 31.903  1.9567  32.677  2.7786  31.141  2.7558  56.978  2.4383 55.616  2.4775 1.361523       3.476113  
1 1 1 -15 10  12 o 24.943  1.1498 5.7169  0.5046  5.2062  0.5771  7.3765  1.0403  22.793  1.2659 27.094  1.9198 -4.300592      2.299556  
1 1 1 -15 10  13 o 54.734  1.7092 30.160  1.8680  32.225  2.7336  28.351  2.5587  56.486  2.4197 52.983  2.4146 3.503571       3.418396  
1 1 1 -15 10  14 o 55.880  2.5301 30.692  2.7522  38.056  4.5817  26.535  3.4426  60.829  3.7661 50.931  3.3796 9.897736       5.060152  
1 1 1 -15 10  15 o 70.626  2.1716 50.688  3.0508  54.857  4.6164  47.455  4.0650  73.137  3.1560 68.115  2.9840 5.022774       4.343301  
1 1 1 -15 10  16 o 31.603  1.1891 10.125  0.7452  11.669  1.0558  8.5927  1.0518  34.036  1.5510 29.170  1.8029 4.865959       2.378244  
1 1 1 -15 10  18 o 53.438  1.6842 29.209  1.7963  31.166  2.6446  27.532  2.4476  55.082  2.4006 51.793  2.3628 3.289715       3.368334  
1 1 1 -15 10  19 o 29.591  1.1652 8.9758  0.6788  9.4716  0.9004  8.3228  1.0332  30.592  1.4716 28.590  1.8069 2.001661       2.330321  
1 1 1 -15 10  20 o 25.339  1.8619 0.0000  0.0000  ?       ?       6.5679  0.9436  ?       ?      25.339  1.8619 ?              ?         
1 1 1 -15 10  21 o 24.251  1.5983 6.3421  0.7091  6.7407  0.8641  5.5200  1.2408  25.673  1.6828 22.828  2.7178 2.844687       3.196596  
1 1 1 -15 10  22 o 24.250  1.4426 5.8820  0.5520  5.7385  0.6121  6.5067  1.2771  23.767  1.2877 24.732  2.5819 -0.9648495     2.885221  
1 1 1 -15 10  23 o 24.035  1.1293 5.6327  0.5044  5.1387  0.5993  6.8327  0.9340  22.432  1.3357 25.639  1.8214 -3.206673      2.258699  
1 1 1 -15 10  24 o 7.0240  2.2236 -0.1470 0.6605  0.2828  0.8205  -0.9383 1.1134  7.4899  3.1697 6.5581  3.1194 0.9318027      4.447210  
1 1 1 -15 10  25 o 13.811  1.7779 2.6525  0.3752  3.0496  0.4274  1.3197  0.7831  17.232  1.2402 10.389  3.3325 6.843030       3.555834  
1 1 1 -15 10  26 o 7.4812  1.8207 0.6302  0.2702  0.6302  0.2702  ?       ?       7.4812  1.8207 ?       ?      ?              ?         
1 1 1 -15 10  27 o 16.251  1.2551 2.7543  0.4079  2.7543  0.4079  ?       ?       16.251  1.2551 ?       ?      ?              ?         
1 1 1 -15 10  29 o 10.441  1.5546 1.8781  0.4272  2.5753  0.4792  -0.8221 0.9431  15.350  1.5610 5.5318  2.6888 9.818357       3.109110  
1 1 1 -15 10  30 o 8.5243  1.5886 -0.2514 0.2974  -0.7626 0.3213  2.8023  0.7854  2.7915  1.3940 14.257  2.8551 -11.46561      3.177215  
1 1 1 -15 10  31 o 9.0353  2.0052 1.0105  0.3528  1.0105  0.3528  ?       ?       9.0353  2.0052 ?       ?      ?              ?         
1 1 1 -15 11  1  o 60.728  2.6271 37.170  3.1901  38.032  4.5624  36.346  4.4623  61.416  3.7143 60.039  3.7162 1.377163       5.254150  
1 1 1 -15 11  2  o 44.238  1.4100 19.630  1.2446  19.826  1.7073  19.408  1.8181  44.477  1.9193 43.998  2.0661 0.4789886      2.820055  
1 1 1 -15 11  3  o 85.758  2.5596 73.684  4.3682  70.003  5.8389  78.362  6.5830  83.361  3.5021 88.154  3.7338 -4.792885      5.119197  
1 1 1 -15 11  4  o 95.816  2.8599 92.618  5.4758  95.471  7.9487  90.042  7.5541  97.208  4.0885 94.424  4.0001 2.783775       5.719842  
1 1 1 -15 11  5  o 184.040 5.6459 352.012 20.743  367.490 30.481  338.661 28.309  187.671 8.1208 180.409 7.8458 7.261673       11.29181  
1 1 1 -15 11  6  o 53.896  1.6602 29.060  1.7819  28.111  2.3949  30.238  2.6669  52.921  2.2627 54.871  2.4302 -1.950356      3.320468  
1 1 1 -15 11  7  o 94.523  2.8332 90.443  5.3533  92.651  7.7244  88.403  7.4258  95.622  4.0390 93.423  3.9743 2.198792       5.666453  
1 1 1 -15 11  8  o 77.573  2.3379 60.751  3.6265  62.025  5.1877  59.533  5.0717  78.368  3.3098 76.779  3.3028 1.588905       4.675830  
1 1 1 -15 11  9  o 54.623  2.3580 30.177  2.5750  30.505  3.6023  29.835  3.6822  54.936  3.2786 54.310  3.3899 0.6262627      4.716026  
1 1 1 -15 11  10 o 128.049 3.8972 168.495 9.9354  179.704 14.932  159.589 13.309  131.728 5.6677 124.370 5.3507 7.358398       7.794375  
1 1 1 -15 11  11 o 43.033  1.4113 18.533  1.2116  20.455  1.7766  16.862  1.6565  45.112  1.9691 40.954  2.0224 4.158710       2.822676  
1 1 1 -15 11  12 o 78.452  2.3818 62.276  3.7189  67.146  5.6066  58.450  4.9695  81.134  3.4552 75.771  3.2793 5.362251       4.763622  
1 1 1 -15 11  13 o 36.750  1.9104 13.066  1.3461  11.642  1.6475  15.926  2.3348  33.926  2.4280 39.573  2.9500 -5.647236      3.820723  
1 1 1 -15 11  14 o 34.254  1.5842 11.574  1.0461  13.005  1.7693  10.804  1.2971  35.795  2.4714 32.712  1.9826 3.083080       3.168330  
1 1 1 -15 11  15 o 22.448  1.2402 5.0618  0.5568  5.0618  0.5568  ?       ?       22.448  1.2402 ?       ?      ?              ?         
1 1 1 -15 11  16 o 44.811  1.4553 20.393  1.3015  20.544  1.7875  20.224  1.8987  45.010  1.9856 44.612  2.1281 0.3981018      2.910546  
1 1 1 -15 11  17 o 71.750  2.2417 53.781  3.2166  54.455  4.5662  53.117  4.5320  72.204  3.1620 71.296  3.1783 0.9083862      4.483315  
1 1 1 -15 11  18 o 36.496  1.2838 13.595  0.9329  14.430  1.2883  12.675  1.3526  37.713  1.7081 35.279  1.9170 2.433979       2.567583  
1 1 1 -15 11  19 o 41.434  1.4061 17.598  1.1571  17.499  1.5465  17.724  1.7439  41.362  1.8695 41.506  2.1008 -0.1443977     2.812214  
1 1 1 -15 11  20 o 28.015  1.5628 7.8221  0.7992  7.3926  0.9423  8.9230  1.5087  26.882  1.7527 29.149  2.5879 -2.267256      3.125595  
1 1 1 -15 11  21 o 28.779  1.2113 8.5977  0.6871  9.4603  0.9303  7.5624  1.0192  30.459  1.5271 27.099  1.8806 3.360918       2.422540  
1 1 1 -15 11  22 o 28.934  1.7448 9.7635  0.8484  10.842  1.0041  7.0723  1.5861  32.528  1.5434 25.339  3.1298 7.189289       3.489698  
1 1 1 -15 11  23 o 7.5704  1.6457 0.7395  0.3105  0.9696  0.3236  -1.9452 1.1053  9.5043  1.7682 5.6365  2.7762 3.867827       3.291499  
1 1 1 -15 11  24 o 8.0595  3.2104 0.0000  0.0000  ?       ?       0.5670  0.7757  ?       ?      8.0595  3.2104 ?              ?         
1 1 1 -15 11  26 o 8.9164  1.9086 0.9053  0.3305  0.9053  0.3305  ?       ?       8.9164  1.9086 ?       ?      ?              ?         
1 1 1 -15 11  27 o 15.107  1.3323 1.9194  0.3225  1.5595  0.3516  3.8280  0.8096  12.075  1.4558 18.140  2.2316 -6.064339      2.664506  
1 1 1 -15 11  28 o 12.117  1.9570 1.6637  0.3758  1.5151  0.4128  2.3832  0.9084  11.658  1.7705 12.575  3.4907 -0.9169178     3.914055  
1 1 1 -15 11  29 o 11.049  1.5967 1.3510  0.3528  1.3510  0.3528  ?       ?       11.049  1.5967 ?       ?      ?              ?         
1 1 1 -15 11  30 o 7.3330  1.7830 0.7633  0.3127  0.8379  0.3434  0.4022  0.7557  8.1679  2.0928 6.4982  2.8873 1.669707       3.566030  
1 1 1 -15 12  1  o 107.845 3.2279 118.005 6.9586  116.132 9.6579  120.028 10.035  106.973 4.5141 108.717 4.6152 -1.743614      6.455812  
1 1 1 -15 12  2  o 151.073 4.5749 234.521 13.793  226.102 18.780  244.380 20.324  148.229 6.3349 153.917 6.6022 -5.687714      9.149877  
1 1 1 -15 12  4  o 85.646  2.5865 74.015  4.4271  76.640  6.4143  71.627  6.1180  87.088  3.6827 84.203  3.6329 2.885002       5.173010  
1 1 1 -15 12  5  o 11.697  3.3279 0.0000  0.0000  ?       ?       1.4156  0.8158  ?       ?      11.697  3.3279 ?              ?         
1 1 1 -15 12  6  o 79.076  2.3760 63.120  3.7564  64.641  5.3988  61.693  5.2299  79.995  3.3745 78.156  3.3458 1.839020       4.751972  
1 1 1 -15 12  7  o 15.935  2.5203 0.0000  0.0000  ?       ?       2.5548  0.8032  ?       ?      15.935  2.5203 ?              ?         
1 1 1 -15 12  8  o 122.893 5.4207 160.205 13.319  158.130 18.564  162.406 19.121  122.134 7.5999 123.652 7.7317 -1.517754      10.84147  
1 1 1 -15 12  9  o 115.529 3.5003 137.125 8.0835  140.262 11.664  134.227 11.213  116.771 4.9945 114.287 4.9055 2.483521       7.000676  
1 1 1 -15 12  10 o 28.066  1.9299 0.0000  0.0000  ?       ?       7.9171  1.0833  ?       ?      28.066  1.9299 ?              ?         
1 1 1 -15 12  11 f 25.698  2.0241 0.0000  0.0000  ?       ?       6.6497  1.0403  ?       ?      25.698  2.0241 ?              ?         
1 1 1 -15 12  12 o 40.533  2.0408 16.123  1.5926  14.724  1.9653  18.798  2.7181  38.126  2.5774 42.940  3.1650 -4.814041      4.081694  
1 1 1 -15 12  13 o 74.306  3.3444 56.199  4.8475  67.496  8.0017  49.650  6.0928  79.762  5.0160 68.849  4.4248 10.91262       6.688701  
1 1 1 -15 12  14 f 100.872 3.1503 107.069 6.3311  102.309 8.5205  112.936 9.4600  98.538  4.3235 103.205 4.5831 -4.666862      6.300579  
1 1 1 -15 12  15 o 58.764  1.8332 35.337  2.1541  35.852  3.0341  34.812  3.0588  59.212  2.5620 58.316  2.6226 0.8958626      3.666318  
1 1 1 -15 12  16 o 27.000  1.1819 7.0680  0.5814  6.6627  0.6834  8.1291  1.1059  25.716  1.3288 28.284  1.9551 -2.567339      2.363890  
1 1 1 -15 12  17 o 29.319  1.2420 8.7541  0.7159  10.889  1.0347  6.7932  0.9916  32.802  1.5771 25.835  1.9190 6.967659       2.483965  
1 1 1 -15 12  18 o 37.062  1.3175 14.053  0.9695  14.167  1.2988  13.909  1.4569  37.283  1.7418 36.842  1.9772 0.4408875      2.635020  
1 1 1 -15 12  19 o 31.207  2.6396 0.0000  0.0000  ?       ?       10.206  1.6475  ?       ?      31.207  2.6396 ?              ?         
1 1 1 -15 12  20 o 30.507  1.2330 9.6065  0.7376  9.9596  0.9645  9.1091  1.1448  31.266  1.5424 29.748  1.9241 1.517433       2.466058  
1 1 1 -15 12  21 o 14.575  1.6915 2.2677  0.3679  2.2630  0.4073  2.2881  0.8569  14.908  1.3661 14.242  3.0949 0.6664429      3.382959  
1 1 1 -15 12  22 o 31.538  1.6232 10.905  0.9044  11.310  1.0712  9.8993  1.6878  33.085  1.6189 29.991  2.8138 3.093519       3.246326  
1 1 1 -15 12  23 o 7.7876  3.3325 0.2878  0.9246  0.2878  0.9246  ?       ?       7.7876  3.3325 ?       ?      ?              ?         
1 1 1 -15 12  24 o 21.761  1.2421 5.1366  0.4883  5.3341  0.5862  4.6888  0.8827  22.740  1.2889 20.782  2.1236 1.957880       2.484190  
1 1 1 -15 12  25 o 23.447  1.9710 0.0000  0.0000  ?       ?       6.0834  0.9243  ?       ?      23.447  1.9710 ?              ?         
1 1 1 -15 12  26 o 25.362  1.3704 6.7759  0.6951  6.7759  0.6951  ?       ?       25.362  1.3704 ?       ?      ?              ?         
1 1 1 -15 12  27 o 5.2183  1.7042 -0.3521 0.3190  -0.5497 0.3549  0.4793  0.7281  3.3484  1.6325 7.0882  2.9921 -3.739798      3.408499  
1 1 1 -15 12  28 o 4.3407  2.1659 0.0000  0.0000  ?       ?       -1.5090 0.7688  ?       ?      4.3407  2.1659 ?              ?         
1 1 1 -15 12  30 o 8.6835  2.4576 1.2469  0.6347  0.6847  0.7879  2.2864  1.0714  7.0287  3.0434 10.338  3.8596 -3.309594      4.915143  
1 1 1 -15 13  1  o 50.571  1.5797 25.693  1.5972  26.414  2.2571  24.971  2.2604  51.284  2.2006 49.857  2.2669 1.427452       3.159323  
1 1 1 -15 13  2  o 42.489  2.1265 0.0000  0.0000  ?       ?       18.126  1.8070  ?       ?      42.489  2.1265 ?              ?         
1 1 1 -15 13  3  o 113.069 3.4064 129.686 7.6621  122.829 10.223  138.476 11.575  109.757 4.6569 116.381 4.9727 -6.624550      6.812871  
1 1 1 -15 13  4  o 72.808  2.1966 53.459  3.1960  52.802  4.4202  54.180  4.6267  72.350  3.0547 73.266  3.1575 -0.9160919     4.393281  
1 1 1 -15 13  5  o 74.246  2.2453 55.463  3.3261  58.577  4.9167  52.835  4.5163  76.149  3.2284 72.344  3.1214 3.804962       4.490606  
1 1 1 -15 13  6  o 61.184  2.6344 37.960  3.2231  39.000  4.6027  36.959  4.5148  62.010  3.7113 60.359  3.7399 1.651104       5.268833  
1 1 1 -15 13  7  o 68.665  2.9470 47.173  3.9946  53.530  6.2953  42.889  5.1683  72.409  4.3470 64.922  3.9804 7.487930       5.894094  
1 1 1 -15 13  8  o 27.069  1.2430 7.4752  0.6299  7.7117  0.7728  7.0071  1.0872  27.737  1.3931 26.402  2.0590 1.334925       2.486009  
1 1 1 -15 13  9  o 125.788 3.8698 165.118 9.7261  170.117 14.137  160.625 13.402  127.523 5.5429 124.052 5.4018 3.471031       7.739686  
1 1 1 -15 13  10 o 23.856  2.1887 0.0000  0.0000  ?       ?       5.7389  1.0443  ?       ?      23.856  2.1887 ?              ?         
1 1 1 -15 13  11 o 64.959  2.9105 43.628  3.7807  44.656  5.3764  42.622  5.3175  65.730  4.0898 64.189  4.1421 1.540565       5.820935  
1 1 1 -15 13  12 o 14.451  3.2336 0.0000  0.0000  ?       ?       2.2234  0.9110  ?       ?      14.451  3.2336 ?              ?         
1 1 1 -15 13  13 o 101.923 3.1856 109.784 6.4848  106.990 8.8995  112.948 9.4687  100.646 4.4212 103.200 4.5876 -2.553780      6.371262  
1 1 1 -15 13  14 o 64.548  2.0080 42.606  2.5847  45.492  3.8383  40.211  3.4963  66.511  2.8855 62.586  2.7932 3.924988       4.015987  
1 1 1 -15 13  15 o 36.231  1.6766 13.279  1.2149  13.279  1.2149  ?       ?       36.231  1.6766 ?       ?      ?              ?         
1 1 1 -15 13  16 o 59.396  1.8667 36.426  2.2141  35.850  3.0393  37.078  3.2321  58.940  2.5783 59.852  2.7001 -0.9114571     3.733361  
1 1 1 -15 13  17 o 9.8980  1.6902 1.3327  0.3089  1.5573  0.3373  0.1628  0.7698  12.410  1.3589 7.3862  3.0952 5.023654       3.380406  
1 1 1 -15 13  18 o 28.890  1.6059 8.4727  0.8561  8.2211  1.0230  9.0602  1.5635  28.366  1.8032 29.414  2.6578 -1.047873      3.211815  
1 1 1 -15 13  19 o 16.934  2.5264 0.0000  0.0000  ?       ?       3.0141  0.8557  ?       ?      16.934  2.5264 ?              ?         
1 1 1 -15 13  20 o 43.523  1.4931 19.687  1.2973  21.312  1.8946  18.252  1.7802  45.223  2.0947 41.823  2.1282 3.399868       2.986164  
1 1 1 -15 13  21 o 11.104  1.4631 1.2639  0.3249  1.2639  0.3249  ?       ?       11.104  1.4631 ?       ?      ?              ?         
1 1 1 -15 13  22 o 32.680  2.0214 12.037  1.3156  12.239  1.7951  11.803  1.9339  33.166  2.7063 32.195  3.0034 0.9710350      4.042792  
1 1 1 -15 13  24 o 24.578  1.2188 6.6223  0.5849  7.6090  0.7943  5.4537  0.8645  26.846  1.4794 22.310  1.9374 4.535702       2.437666  
1 1 1 -15 13  25 o 20.173  1.2548 4.5810  0.4657  4.9402  0.5748  3.8949  0.7944  21.720  1.3233 18.626  2.1324 3.093260       2.509642  
1 1 1 -15 13  26 o 3.9066  1.9794 0.0000  0.0000  ?       ?       -2.2904 0.7796  ?       ?      3.9066  1.9794 ?              ?         
1 1 1 -15 13  27 o 12.641  2.9849 0.0000  0.0000  ?       ?       2.1800  0.7435  ?       ?      12.641  2.9849 ?              ?         
1 1 1 -15 13  28 o 15.719  1.5339 2.9602  0.3855  2.9406  0.4408  3.0240  0.7944  16.491  1.3366 14.946  2.7614 1.544707       3.067842  
1 1 1 -15 13  29 o 12.752  2.2694 1.2567  0.3672  0.9131  0.3821  5.4014  1.3272  8.3406  2.2420 17.163  3.9464 -8.822273      4.538824  
1 1 1 -15 14  1  o 50.626  1.6067 25.729  1.6217  25.310  2.1994  26.227  2.4007  50.186  2.1912 51.067  2.3505 -0.8815460     3.213477  
1 1 1 -15 14  2  o 46.658  2.0780 21.867  1.9391  21.867  1.9391  ?       ?       46.658  2.0780 ?       ?      ?              ?         
1 1 1 -15 14  3  o 53.101  1.6668 28.382  1.7686  28.920  2.4649  27.810  2.5392  53.628  2.2981 52.574  2.4148 1.053974       3.333587  
1 1 1 -15 14  4  o 54.018  2.0249 30.046  2.1416  34.144  2.8927  25.075  3.1860  58.238  2.4835 49.799  3.1989 8.439339       4.049769  
1 1 1 -15 14  5  o 32.985  1.6356 10.809  1.0326  10.488  1.2771  11.416  1.7548  32.313  1.9762 33.657  2.6068 -1.343632      3.271206  
1 1 1 -15 14  6  f 34.339  1.3153 11.918  0.8940  12.453  1.1983  11.247  1.3426  35.225  1.7009 33.453  2.0066 1.771915       2.630540  
1 1 1 -15 14  7  o 79.730  2.4187 64.637  3.8567  65.366  5.4603  63.912  5.4482  80.185  3.4049 79.276  3.4362 0.9089966      4.837433  
1 1 1 -15 14  8  o 81.894  2.4909 68.459  4.0797  69.042  5.7795  67.880  5.7598  82.246  3.5135 81.542  3.5318 0.7038879      4.981815  
1 1 1 -15 14  9  o 47.883  1.5505 23.049  1.4738  22.485  1.9573  23.787  2.2397  47.232  2.0720 48.534  2.3073 -1.302574      3.101092  
1 1 1 -15 14  10 o 51.102  2.3887 26.597  2.4218  25.567  3.2029  27.971  3.7007  50.016  3.2019 52.188  3.5456 -2.171825      4.777366  
1 1 1 -15 14  11 o 53.476  1.6941 28.926  1.8090  30.887  2.6484  27.212  2.4768  55.168  2.4003 51.784  2.3914 3.383492       3.388284  
1 1 1 -15 14  12 o 55.746  1.7497 31.623  1.9486  31.402  2.6896  31.866  2.8270  55.563  2.4203 55.929  2.5273 -0.3662682     3.499312  
1 1 1 -15 14  13 o 76.180  2.3617 60.248  3.5972  61.691  5.1606  58.885  5.0170  77.059  3.3485 75.301  3.3313 1.758026       4.723345  
1 1 1 -15 14  14 o 12.339  1.2735 1.5327  0.3143  1.5327  0.3143  ?       ?       12.339  1.2735 ?       ?      ?              ?         
1 1 1 -15 14  15 o 12.029  1.8338 1.8266  0.3281  1.9782  0.3570  1.0028  0.8322  14.010  1.2741 10.049  3.4393 3.961628       3.667686  
1 1 1 -15 14  16 o 32.252  1.3015 10.762  0.8203  11.456  1.0749  9.7950  1.2694  33.592  1.6000 30.912  2.0533 2.680285       2.603045  
1 1 1 -15 14  17 o 25.034  1.6317 6.8011  0.7587  7.5362  0.9496  5.5031  1.2618  27.178  1.7470 22.889  2.7564 4.289463       3.263359  
1 1 1 -15 14  18 o 15.434  2.9612 0.0000  0.0000  ?       ?       2.6178  0.8815  ?       ?      15.434  2.9612 ?              ?         
1 1 1 -15 14  19 o 13.524  1.3986 1.8621  0.3783  1.8621  0.3783  ?       ?       13.524  1.3986 ?       ?      ?              ?         
1 1 1 -15 14  20 o 18.951  1.2990 3.6578  0.4923  3.6578  0.4923  ?       ?       18.951  1.2990 ?       ?      ?              ?         
1 1 1 -15 14  21 o 18.505  2.8251 3.8209  1.0456  3.8209  1.0456  ?       ?       18.505  2.8251 ?       ?      ?              ?         
1 1 1 -15 14  23 o 25.689  1.3807 6.8979  0.7094  6.8979  0.7094  ?       ?       25.689  1.3807 ?       ?      ?              ?         
1 1 1 -15 14  24 o 9.9999  1.8406 0.7688  0.3031  0.4920  0.3290  2.3192  0.7787  6.5774  2.1624 13.422  2.9792 -6.845038      3.681234  
1 1 1 -15 14  25 o 14.344  1.3957 2.1856  0.4004  2.1856  0.4004  ?       ?       14.344  1.3957 ?       ?      ?              ?         
1 1 1 -15 14  27 o 24.732  1.4108 6.5963  0.6979  6.5963  0.6979  ?       ?       24.732  1.4108 ?       ?      ?              ?         
1 1 1 -15 14  28 o 7.5275  1.5326 0.8736  0.3404  1.2006  0.3578  -2.2469 1.1053  10.171  1.8252 4.8839  2.4624 5.287089       3.065112  
1 1 1 -15 14  29 o 4.9154  2.1108 0.1525  0.3732  0.1525  0.3732  ?       ?       4.9154  2.1108 ?       ?      ?              ?         
1 1 1 -15 15  1  o 70.427  2.5905 51.335  3.5675  45.011  5.4377  56.115  4.7270  66.406  4.0943 74.448  3.1747 -8.041649      5.180921  
1 1 1 -15 15  2  o 98.988  2.9975 100.184 5.9336  99.916  8.3232  100.462 8.4612  98.868  4.2092 99.108  4.2687 -0.2393723     5.994942  
1 1 1 -15 15  3  o 15.072  3.7172 0.0000  0.0000  ?       ?       2.4034  1.1150  ?       ?      15.072  3.7172 ?              ?         
1 1 1 -15 15  4  o 67.702  2.9243 46.818  3.9543  49.109  5.7790  44.801  5.4224  69.241  4.1731 66.162  4.0978 3.078812       5.848656  
1 1 1 -15 15  5  o 48.091  1.5488 23.324  1.4876  23.905  2.0673  22.700  2.1424  48.724  2.1214 47.459  2.2571 1.264904       3.097563  
1 1 1 -15 15  6  o 54.666  1.7173 30.194  1.8753  30.437  2.5960  29.929  2.7120  54.910  2.3639 54.422  2.4917 0.4883575      3.434563  
1 1 1 -15 15  7  o 36.971  1.3418 13.796  0.9746  13.963  1.2692  13.556  1.5213  37.268  1.7028 36.674  2.0741 0.5940933      2.683547  
1 1 1 -15 15  8  o 72.794  2.2348 54.061  3.2534  54.954  4.6255  53.186  4.5768  73.393  3.1512 72.195  3.1698 1.198555       4.469587  
1 1 1 -15 15  9  f 35.514  2.0335 12.770  1.4005  12.497  1.7677  13.231  2.2953  35.087  2.5189 35.941  3.1931 -0.8541031     4.067070  
1 1 1 -15 15  10 o 42.265  2.1772 0.0000  0.0000  ?       ?       18.095  1.8404  ?       ?      42.265  2.1772 ?              ?         
1 1 1 -15 15  11 o 10.007  1.7410 1.3818  0.3198  1.6072  0.3432  -0.1080 0.8822  12.642  1.3572 7.3725  3.2067 5.269382       3.482078  
1 1 1 -15 15  12 o 10.724  1.7833 1.5542  0.3029  1.7246  0.3243  0.3905  0.8473  13.096  1.2381 8.3508  3.3448 4.745331       3.566624  
1 1 1 -15 15  13 o 52.389  1.6734 28.083  1.7523  29.490  2.5176  26.760  2.4403  53.672  2.3454 51.106  2.3875 2.565464       3.346806  
1 1 1 -15 15  14 o 61.923  1.9559 39.063  2.3955  44.505  3.7431  35.289  3.1176  65.435  2.8602 58.411  2.6687 7.024212       3.911842  
1 1 1 -15 15  15 o 45.791  1.5321 21.543  1.3949  21.405  1.8724  21.716  2.0911  45.692  2.0490 45.890  2.2784 -0.1972618     3.064223  
1 1 1 -15 15  16 o 30.736  1.5960 9.8121  0.9565  9.9880  1.2312  9.5443  1.5192  31.204  1.9728 30.268  2.5095 0.9354496      3.192096  
1 1 1 -15 15  17 o 23.144  1.3232 5.8395  0.5594  6.5112  0.6921  4.5734  0.9501  25.329  1.3662 20.960  2.2665 4.369209       2.646425  
1 1 1 -15 15  18 o 5.6641  2.1131 0.2628  0.3211  0.2628  0.3211  ?       ?       5.6641  2.1131 ?       ?      ?              ?         
1 1 1 -15 15  19 o 16.875  1.8128 3.7393  0.4683  4.4776  0.5542  1.8943  0.8760  20.969  1.3214 12.781  3.3762 8.187554       3.625638  
1 1 1 -15 15  20 o 6.3089  2.0461 -0.6361 0.6258  -1.5337 0.9213  0.1328  0.8527  5.2819  2.5866 7.3359  3.1711 -2.054005      4.092275  
1 1 1 -15 15  21 o 27.178  1.2961 7.8009  0.6511  7.8273  0.7865  7.7435  1.1607  27.526  1.4286 26.830  2.1630 0.6965523      2.592193  
1 1 1 -15 15  22 o 26.804  1.4658 7.5103  0.7858  7.5103  0.7858  ?       ?       26.804  1.4658 ?       ?      ?              ?         
1 1 1 -15 15  23 o 17.018  2.4416 0.0000  0.0000  ?       ?       3.3907  0.8310  ?       ?      17.018  2.4416 ?              ?         
1 1 1 -15 15  24 o 19.533  1.6683 4.9217  0.5335  6.6390  0.6995  2.5346  0.8247  25.064  1.3955 14.002  3.0307 11.06190       3.336515  
1 1 1 -15 15  25 o 18.722  1.2983 3.2031  0.4036  2.7130  0.4469  5.3711  0.9399  15.948  1.4011 21.497  2.1861 -5.548517      2.596519  
1 1 1 -15 15  27 o 15.541  4.0558 0.0000  0.0000  ?       ?       4.3558  1.2739  ?       ?      15.541  4.0558 ?              ?         
1 1 1 -15 15  28 f 9.3333  1.8974 1.2517  0.3324  1.2459  0.3643  1.2804  0.8121  10.198  1.8548 8.4686  3.3107 1.729413       3.794878  
1 1 1 -15 16  1  o 59.981  2.2302 37.269  2.6164  32.352  3.9694  41.046  3.4793  56.293  3.5256 63.669  2.7323 -7.375526      4.460471  
1 1 1 -15 16  2  o 48.192  2.1264 23.147  2.0077  21.557  2.5567  25.704  3.2425  46.129  2.7713 50.255  3.2260 -4.126465      4.252897  
1 1 1 -15 16  3  o 43.365  1.9534 18.931  1.6942  18.931  1.6942  ?       ?       43.365  1.9534 ?       ?      ?              ?         
1 1 1 -15 16  4  o 75.139  2.8352 58.476  4.0256  59.299  4.9676  56.903  6.8706  76.276  3.2563 74.002  4.6422 2.274445       5.670406  
1 1 1 -15 16  5  o 43.008  1.9085 18.626  1.6417  18.626  1.6417  ?       ?       43.008  1.9085 ?       ?      ?              ?         
1 1 1 -15 16  6  o 72.249  2.1969 53.005  3.1627  50.507  4.2579  56.081  4.7239  70.396  3.0242 74.102  3.1874 -3.705833      4.393818  
1 1 1 -15 16  7  o 79.362  3.5679 66.384  5.6399  71.126  8.4551  62.582  7.5701  81.789  5.1688 76.935  4.9198 4.853943       7.135883  
1 1 1 -15 16  8  o 26.714  2.1460 0.0000  0.0000  ?       ?       7.2239  1.1465  ?       ?      26.714  2.1460 ?              ?         
1 1 1 -15 16  9  o 43.584  1.4575 19.239  1.2658  19.323  1.7207  19.140  1.8687  43.711  1.9683 43.457  2.1500 0.2537117      2.914928  
1 1 1 -15 16  10 o 30.860  1.4925 9.5938  0.9212  9.5938  0.9212  ?       ?       30.860  1.4925 ?       ?      ?              ?         
1 1 1 -15 16  11 o 34.562  1.3161 12.015  0.8835  11.738  1.1172  12.478  1.4434  34.085  1.6388 35.039  2.0597 -0.9539986     2.632111  
1 1 1 -15 16  12 o 60.374  1.9085 37.605  2.3027  39.448  3.3334  35.923  3.1846  61.788  2.6975 58.960  2.7006 2.828136       3.817047  
1 1 1 -15 16  13 o 52.603  1.6937 28.313  1.7777  30.716  2.6204  26.264  2.4197  54.660  2.3970 50.546  2.3936 4.114563       3.387449  
1 1 1 -15 16  14 o 19.856  1.8829 4.6047  0.5760  4.9956  0.6621  3.3877  1.1682  22.197  1.4914 17.515  3.4580 4.682245       3.765897  
1 1 1 -15 16  15 o 38.404  1.7747 15.058  1.3631  15.058  1.3631  ?       ?       38.404  1.7747 ?       ?      ?              ?         
1 1 1 -15 16  16 o 17.047  1.1823 2.9385  0.4031  2.9385  0.4031  ?       ?       17.047  1.1823 ?       ?      ?              ?         
1 1 1 -15 16  17 o 4.7774  1.6192 -0.2958 0.2832  -0.2304 0.3010  -0.7987 0.8346  3.7278  1.7211 5.8270  2.7432 -2.099129      3.238444  
1 1 1 -15 16  18 o 38.428  2.1755 16.150  1.6509  15.773  2.1630  16.676  2.5551  38.153  2.8346 38.703  3.3009 -0.5500984     4.350947  
1 1 1 -15 16  19 o 18.059  1.2858 3.3344  0.4644  3.3344  0.4644  ?       ?       18.059  1.2858 ?       ?      ?              ?         
1 1 1 -15 16  20 f 19.314  1.3760 4.1618  0.4508  4.3887  0.5257  3.5315  0.8761  20.681  1.2711 17.947  2.4409 2.733530       2.752032  
1 1 1 -15 16  21 o 19.039  2.3755 4.2693  0.5045  4.2337  0.5304  4.6084  1.6362  20.240  1.3102 17.837  4.5667 2.403030       4.750915  
1 1 1 -15 16  22 o 9.6734  3.4267 0.0000  0.0000  ?       ?       1.2720  0.8321  ?       ?      9.6734  3.4267 ?              ?         
1 1 1 -15 16  23 o 27.927  2.0853 0.0000  0.0000  ?       ?       8.7254  1.1647  ?       ?      27.927  2.0853 ?              ?         
1 1 1 -15 16  24 o 4.2316  1.4403 -0.3223 0.2957  -0.1256 0.3167  -1.6607 0.8260  3.9658  1.8059 4.4975  2.2443 -0.5316746     2.880643  
1 1 1 -15 16  25 o 17.746  1.3104 3.3535  0.4651  3.3535  0.4651  ?       ?       17.746  1.3104 ?       ?      ?              ?         
1 1 1 -15 16  26 o 6.2601  2.1032 -0.0413 0.3309  -0.1505 0.3425  1.4893  1.2828  3.9673  1.8333 8.5529  3.7859 -4.585683      4.206443  
1 1 1 -15 16  27 o 11.558  1.7855 1.5636  0.4127  1.5636  0.4127  ?       ?       11.558  1.7855 ?       ?      ?              ?         
1 1 1 -15 17  1  o 44.479  1.9724 0.0000  0.0000  ?       ?       19.943  1.7546  ?       ?      44.479  1.9724 ?              ?         
1 1 1 -15 17  2  o 15.080  1.2764 0.0000  0.0000  ?       ?       2.2818  0.3850  ?       ?      15.080  1.2764 ?              ?         
1 1 1 -15 17  3  o 20.317  0.8772 4.1198  0.3554  4.4563  0.5270  3.8389  0.4815  21.074  1.2503 19.560  1.2307 1.513243       1.754411  
1 1 1 -15 17  4  o 58.811  2.5585 35.121  3.0094  35.121  3.0094  ?       ?       58.811  2.5585 ?       ?      ?              ?         
1 1 1 -15 17  5  f 50.396  3.2378 26.075  3.2634  26.075  3.2634  ?       ?       50.396  3.2378 ?       ?      ?              ?         
1 1 1 -15 17  6  o 57.237  2.5273 33.342  2.8620  30.206  3.7290  37.838  4.4647  54.084  3.4474 60.389  3.6966 -6.305367      5.054670  
1 1 1 -15 17  7  o 23.492  0.9579 5.3565  0.4405  4.6606  0.5574  6.5143  0.7190  21.535  1.2942 25.449  1.4127 -3.913193      1.915887  
1 1 1 -15 17  8  o 32.108  1.1076 10.326  0.7079  9.7611  0.9473  11.041  1.0654  31.126  1.5218 33.089  1.6099 -1.963116      2.215296  
1 1 1 -15 17  9  o 18.305  1.7350 4.2118  0.4922  5.2014  0.5953  2.0735  0.8750  22.735  1.3091 13.876  3.2136 8.858900       3.470045  
1 1 1 -15 17  10 o 9.5452  1.5487 0.9203  0.2957  0.9203  0.2957  ?       ?       9.5452  1.5487 ?       ?      ?              ?         
1 1 1 -15 17  11 o 45.774  1.5296 21.034  1.3875  24.724  2.1393  18.356  1.8229  49.170  2.1754 42.377  2.1508 6.792576       3.059134  
1 1 1 -15 17  12 o 43.653  1.4839 19.105  1.2824  22.683  1.9869  16.550  1.6789  47.081  2.1101 40.225  2.0869 6.855915       2.967781  
1 1 1 -15 17  13 o 53.122  2.4707 29.172  2.5516  36.144  4.2647  25.285  3.1844  57.620  3.7007 48.624  3.2745 8.995178       4.941391  
1 1 1 -15 17  14 o 48.122  1.5938 23.940  1.5275  23.766  2.0655  24.151  2.2693  48.000  2.1516 48.243  2.3520 -0.2437859     3.187635  
1 1 1 -15 17  15 o 10.659  1.4249 1.1545  0.3037  1.1545  0.3037  ?       ?       10.659  1.4249 ?       ?      ?              ?         
1 1 1 -15 17  16 o 20.069  2.3250 0.0000  0.0000  ?       ?       4.2279  0.9332  ?       ?      20.069  2.3250 ?              ?         
1 1 1 -15 17  17 o 19.580  2.4177 3.9141  0.8763  3.1198  1.0448  5.7992  1.6095  16.542  3.2745 22.619  3.5579 -6.077665      4.835393  
1 1 1 -15 17  18 o 11.621  3.9359 1.6507  1.0900  1.6507  1.0900  ?       ?       11.621  3.9359 ?       ?      ?              ?         
1 1 1 -15 17  19 o 29.370  1.4724 8.9286  0.8649  8.9286  0.8649  ?       ?       29.370  1.4724 ?       ?      ?              ?         
1 1 1 -15 17  20 o 13.567  1.8055 2.2173  0.3432  2.2791  0.3746  1.8945  0.8565  14.876  1.2592 12.259  3.3844 2.616771       3.611029  
1 1 1 -15 17  21 o 16.888  2.5015 0.0000  0.0000  ?       ?       3.3221  0.8449  ?       ?      16.888  2.5015 ?              ?         
1 1 1 -15 17  22 o 6.6590  2.0231 0.2787  0.3308  0.2643  0.3496  0.4026  1.0238  5.5613  2.1725 7.7566  3.4135 -2.195357      4.046196  
1 1 1 -15 17  23 o 6.2602  1.8546 -0.3315 0.2959  -0.5795 0.3174  1.3129  0.8174  3.0466  1.5001 9.4738  3.3923 -6.427157      3.709121  
1 1 1 -15 17  24 o 14.353  1.3589 3.2185  0.5239  6.1868  0.6717  -1.3923 0.8372  24.013  1.3986 4.6932  2.3303 19.31951       2.717810  
1 1 1 -15 17  25 o 10.290  2.6593 0.8358  0.8293  -0.8560 0.9948  4.6898  1.5014  5.5330  2.7045 15.048  4.5797 -9.514864      5.318632  
1 1 1 -15 17  26 o 10.131  1.5331 1.8094  0.3815  2.3553  0.4288  -0.2637 0.8357  14.615  1.4671 5.6469  2.6925 8.968380       3.066250  
1 1 1 -15 17  27 o 9.3128  1.3295 1.4657  0.3829  2.2894  0.4336  -1.4474 0.8155  14.263  1.5202 4.3630  2.1815 9.899769       2.658900  
1 1 1 -15 18  1  o 25.518  1.3923 0.0000  0.0000  ?       ?       6.5458  0.7106  ?       ?      25.518  1.3923 ?              ?         
1 1 1 -15 18  2  o 48.224  2.1203 23.545  2.0450  23.545  2.0450  ?       ?       48.224  2.1203 ?       ?      ?              ?         
1 1 1 -15 18  3  o 80.213  3.0574 68.809  4.7516  62.744  7.5047  72.867  6.1387  76.646  4.8957 83.781  3.6636 -7.134743      6.114702  
1 1 1 -15 18  4  o 57.494  2.5432 34.098  2.9138  31.836  3.9218  36.886  4.3534  55.412  3.5388 59.575  3.6537 -4.163750      5.086488  
1 1 1 -15 18  5  o 53.824  2.3552 29.471  2.5354  29.471  2.5354  ?       ?       53.824  2.3552 ?       ?      ?              ?         
1 1 1 -15 18  6  o 44.633  1.4120 20.191  1.2604  20.211  1.7779  20.170  1.7871  44.657  1.9906 44.608  2.0031 0.4918289E-01  2.824037  
1 1 1 -15 18  8  o 28.400  1.4080 8.1323  0.7998  8.1323  0.7998  ?       ?       28.400  1.4080 ?       ?      ?              ?         
1 1 1 -15 18  9  o 32.999  1.5829 11.018  1.0447  11.018  1.0447  ?       ?       32.999  1.5829 ?       ?      ?              ?         
1 1 1 -15 18  10 o 19.625  1.2024 3.8789  0.4719  3.8789  0.4719  ?       ?       19.625  1.2024 ?       ?      ?              ?         
1 1 1 -15 18  11 o 43.688  1.8343 18.648  1.4930  23.292  2.7624  16.732  1.7745  47.056  2.9353 40.321  2.2005 6.734627       3.668517  
1 1 1 -15 18  12 o 35.115  1.7446 12.852  1.2188  14.417  1.7330  11.319  1.7144  37.313  2.3222 32.916  2.6042 4.396347       3.489218  
1 1 1 -15 18  13 o 5.1872  2.5241 0.0000  0.0000  ?       ?       -1.3702 0.8351  ?       ?      5.1872  2.5241 ?              ?         
1 1 1 -15 18  14 o 25.112  1.2297 5.6313  0.5323  4.9390  0.5999  8.1941  1.1543  22.063  1.3595 28.161  2.0494 -6.097801      2.459369  
1 1 1 -15 18  15 o 23.185  1.3932 5.4753  0.6460  5.4753  0.6460  ?       ?       23.185  1.3932 ?       ?      ?              ?         
1 1 1 -15 18  16 o 7.3525  2.4146 -0.5835 0.7908  -0.5669 0.9512  -0.6207 1.4232  6.5919  3.0496 8.1131  3.7445 -1.521157      4.829191  
1 1 1 -15 18  17 o 18.514  1.6941 4.3656  0.4904  5.2836  0.5937  2.3939  0.8701  22.717  1.3068 14.311  3.1261 8.405478       3.388214  
1 1 1 -15 18  18 o 34.246  1.5306 12.494  1.0347  13.385  1.6176  11.878  1.3460  35.108  2.3037 33.383  2.0160 1.724754       3.061263  
1 1 1 -15 18  20 o 8.2525  2.1074 0.3939  0.2823  0.2635  0.2953  1.7806  0.9625  5.3612  2.0211 11.144  3.6986 -5.782572      4.214833  
1 1 1 -15 18  21 o 14.001  1.9965 3.0126  0.4646  3.4635  0.5247  1.3756  0.9996  18.110  1.4485 9.8914  3.7210 8.218645       3.993000  
1 1 1 -15 18  22 o 3.1781  1.5500 -0.5108 0.3209  -0.5108 0.3209  ?       ?       3.1781  1.5500 ?       ?      ?              ?         
1 1 1 -15 18  23 o 20.487  1.2977 4.4578  0.5317  4.4578  0.5317  ?       ?       20.487  1.2977 ?       ?      ?              ?         
1 1 1 -15 18  24 o 5.3512  2.6356 -1.0803 0.9811  -1.0803 0.9811  ?       ?       5.3512  2.6356 ?       ?      ?              ?         
1 1 1 -15 18  25 o 4.9182  1.6788 -0.4518 0.3012  -0.5923 0.3247  0.4130  0.8056  3.0452  1.4998 6.7913  3.0039 -3.746104      3.357531  
1 1 1 -15 18  26 o 9.6272  1.5512 1.6244  0.3691  2.0580  0.4130  -0.0977 0.8229  13.537  1.5253 5.7171  2.7016 7.820193       3.102410  
1 1 1 -15 19  2  o 46.104  2.0900 21.919  1.9238  21.364  2.7810  22.429  2.6640  45.497  3.0562 46.711  2.8516 -1.214264      4.179965  
1 1 1 -15 19  3  o 69.362  3.0355 49.698  4.2110  49.698  4.2110  ?       ?       69.362  3.0355 ?       ?      ?              ?         
1 1 1 -15 19  4  o 11.063  1.5635 0.0000  0.0000  ?       ?       1.2352  0.3459  ?       ?      11.063  1.5635 ?              ?         
1 1 1 -15 19  5  o 48.047  2.1341 23.509  2.0507  23.509  2.0507  ?       ?       48.047  2.1341 ?       ?      ?              ?         
1 1 1 -15 19  6  o 35.799  1.1994 12.884  0.8549  12.006  1.1448  13.990  1.2855  34.440  1.6620 37.158  1.7298 -2.717720      2.398852  
1 1 1 -15 19  7  o 24.582  1.3746 6.0970  0.6758  6.0970  0.6758  ?       ?       24.582  1.3746 ?       ?      ?              ?         
1 1 1 -15 19  8  o 27.106  1.4179 7.4200  0.7687  7.4200  0.7687  ?       ?       27.106  1.4179 ?       ?      ?              ?         
1 1 1 -15 19  10 o 5.5892  1.7602 0.0577  0.2815  0.1660  0.2941  -1.1279 0.9730  5.0924  1.9920 6.0860  2.9027 -0.9936118     3.520443  
1 1 1 -15 19  11 o 55.203  2.4581 31.721  2.7139  31.721  2.7139  ?       ?       55.203  2.4581 ?       ?      ?              ?         
1 1 1 -15 19  13 o 47.897  1.6029 23.558  1.5233  27.034  2.3395  21.000  2.0071  50.890  2.2986 44.905  2.2348 5.985321       3.205898  
1 1 1 -15 19  14 o 33.270  2.1087 11.999  1.3872  14.425  2.0186  9.8266  1.9097  36.647  2.7540 29.893  3.1941 6.754045       4.217479  
1 1 1 -15 19  15 o 17.152  1.4837 3.1513  0.4145  3.1980  0.4696  2.9865  0.8815  17.700  1.3266 16.605  2.6544 1.095440       2.967393  
1 1 1 -15 19  16 o 13.101  1.7535 1.9651  0.3284  1.9991  0.3589  1.7905  0.8133  13.971  1.2845 12.230  3.2634 1.740797       3.507080  
1 1 1 -15 19  17 o 24.047  1.3901 6.4202  0.6259  8.5249  0.8647  4.1037  0.9072  28.675  1.5078 19.418  2.3358 9.256317       2.780178  
1 1 1 -15 19  18 o 16.237  2.7034 0.0000  0.0000  ?       ?       3.0216  0.8779  ?       ?      16.237  2.7034 ?              ?         
1 1 1 -15 19  19 o 9.0876  3.3080 0.0000  0.0000  ?       ?       1.0702  0.7801  ?       ?      9.0876  3.3080 ?              ?         
1 1 1 -15 19  20 o 19.309  2.0852 5.1235  0.6747  6.6963  0.8673  2.7124  1.0738  24.888  1.7424 13.730  3.7890 11.15791       4.170411  
1 1 1 -15 19  21 o 5.3086  1.4909 0.1203  0.3029  0.4954  0.3259  -2.2623 0.8213  6.5347  2.1521 4.0825  2.0639 2.452215       2.981796  
1 1 1 -15 19  22 o 12.439  3.2583 0.0000  0.0000  ?       ?       2.2209  0.8203  ?       ?      12.439  3.2583 ?              ?         
1 1 1 -15 19  23 o 6.9653  2.3436 -0.7746 0.8509  -2.0952 1.0674  1.5281  1.4095  4.8911  2.4611 9.0394  3.9890 -4.148337      4.687124  
1 1 1 -15 19  25 o 9.4709  1.8816 1.0825  0.3437  1.0825  0.3437  ?       ?       9.4709  1.8816 ?       ?      ?              ?         
1 1 1 -15 20  1  o 30.578  1.8958 9.4959  1.1594  9.4959  1.1594  ?       ?       30.578  1.8958 ?       ?      ?              ?         
1 1 1 -15 20  2  o 50.525  2.2570 26.111  2.2807  26.111  2.2807  ?       ?       50.525  2.2570 ?       ?      ?              ?         
1 1 1 -15 20  3  o 26.330  0.9816 6.9684  0.5151  7.2977  0.7674  6.6986  0.6948  26.887  1.4272 25.773  1.3480 1.114206       1.963109  
1 1 1 -15 20  4  o 30.815  1.9322 0.0000  0.0000  ?       ?       9.6653  1.1908  ?       ?      30.815  1.9322 ?              ?         
1 1 1 -15 20  5  o 22.788  1.2510 0.0000  0.0000  ?       ?       5.2322  0.5702  ?       ?      22.788  1.2510 ?              ?         
1 1 1 -15 20  6  o 24.183  1.3931 5.9075  0.6738  5.9075  0.6738  ?       ?       24.183  1.3931 ?       ?      ?              ?         
1 1 1 -15 20  8  f 14.985  1.8322 2.3545  0.3745  2.3429  0.4047  2.4236  0.9883  15.219  1.3296 14.751  3.4147 0.4673605      3.664383  
1 1 1 -15 20  9  o 23.835  1.3169 5.7474  0.6278  5.7474  0.6278  ?       ?       23.835  1.3169 ?       ?      ?              ?         
1 1 1 -15 20  10 o 30.586  1.5233 9.5237  0.9318  9.5237  0.9318  ?       ?       30.586  1.5233 ?       ?      ?              ?         
1 1 1 -15 20  11 o 31.932  1.5686 10.395  1.0018  10.395  1.0018  ?       ?       31.932  1.5686 ?       ?      ?              ?         
1 1 1 -15 20  12 o 18.051  3.4552 3.7096  1.2029  3.7096  1.2029  ?       ?       18.051  3.4552 ?       ?      ?              ?         
1 1 1 -15 20  13 o 40.571  1.9806 17.651  1.6003  15.748  2.1614  19.960  2.3808  38.135  2.8339 43.008  2.7679 -4.873074      3.961300  
1 1 1 -15 20  14 o 33.713  1.9977 0.0000  0.0000  ?       ?       11.946  1.3470  ?       ?      33.713  1.9977 ?              ?         
1 1 1 -15 20  15 o 8.3016  1.9411 0.6274  0.2736  0.5824  0.2912  0.9670  0.7997  7.2887  1.9563 9.3145  3.3533 -2.025821      3.882221  
1 1 1 -15 20  16 o 14.981  1.7546 2.7723  0.3924  2.9774  0.4433  2.0301  0.8434  17.022  1.3023 12.940  3.2586 4.081501       3.509189  
1 1 1 -15 20  17 o 11.886  1.5980 2.3696  0.3884  3.1015  0.4421  -0.1050 0.8130  17.302  1.2777 6.4702  2.9295 10.83194       3.195992  
1 1 1 -15 20  18 o 9.1437  2.0712 0.7198  0.3132  0.5637  0.3350  1.8056  0.8834  6.9920  2.1704 11.295  3.5283 -4.303397      4.142420  
1 1 1 -15 20  19 o 4.8473  2.3659 0.0000  0.0000  ?       ?       -1.0363 0.7530  ?       ?      4.8473  2.3659 ?              ?         
1 1 1 -15 20  20 o 7.6557  3.6030 0.0000  0.0000  ?       ?       0.0971  1.4377  ?       ?      7.6557  3.6030 ?              ?         
1 1 1 -15 20  21 o 30.015  1.6119 9.8704  0.9676  9.8704  0.9676  ?       ?       30.015  1.6119 ?       ?      ?              ?         
1 1 1 -15 20  22 o 6.4262  1.8170 0.4361  0.2958  0.4634  0.3183  0.2632  0.8009  6.2721  2.1270 6.5804  2.9465 -0.3083048     3.634017  
1 1 1 -15 20  23 o 14.686  1.4075 2.3332  0.4134  2.3332  0.4134  ?       ?       14.686  1.4075 ?       ?      ?              ?         
1 1 1 -15 21  1  o 15.302  1.2670 2.3607  0.3877  2.3607  0.3877  ?       ?       15.302  1.2670 ?       ?      ?              ?         
1 1 1 -15 21  2  o 27.998  1.3915 0.0000  0.0000  ?       ?       7.9196  0.7792  ?       ?      27.998  1.3915 ?              ?         
1 1 1 -15 21  3  o 14.443  0.9132 2.0862  0.2599  2.6418  0.3870  1.6299  0.3507  16.188  1.1954 12.698  1.3810 3.489904       1.826480  
1 1 1 -15 21  5  o 59.738  2.6532 37.323  3.1699  37.323  3.1699  ?       ?       59.738  2.6532 ?       ?      ?              ?         
1 1 1 -15 21  6  o 5.4442  1.6712 0.0823  0.2738  0.2261  0.2871  -1.3554 0.9076  5.3469  1.9977 5.5415  2.6796 -0.1946125     3.342302  
1 1 1 -15 21  7  o 23.790  1.3599 0.0000  0.0000  ?       ?       5.7320  0.6471  ?       ?      23.790  1.3599 ?              ?         
1 1 1 -15 21  8  o 16.941  1.2123 2.9033  0.4108  2.9033  0.4108  ?       ?       16.941  1.2123 ?       ?      ?              ?         
1 1 1 -15 21  9  o 39.185  1.2894 15.612  1.0042  14.503  1.3327  17.069  1.5274  37.618  1.7714 40.751  1.8740 -3.133198      2.578721  
1 1 1 -15 21  10 o 60.245  2.7310 38.771  3.2906  38.771  3.2906  ?       ?       60.245  2.7310 ?       ?      ?              ?         
1 1 1 -15 21  11 o 33.575  1.7140 12.013  1.1391  11.134  1.6934  12.739  1.5393  32.288  2.6224 34.862  2.2078 -2.574169      3.427993  
1 1 1 -15 21  12 o 32.081  1.1178 10.595  0.7170  10.304  1.0092  10.892  1.0190  31.626  1.5955 32.535  1.5660 -0.9085579     2.235547  
1 1 1 -15 21  13 o 10.427  1.2035 1.1514  0.2328  1.7720  0.3484  0.6506  0.3129  13.149  1.3246 7.7058  2.0096 5.442997       2.406922  
1 1 1 -15 21  14 o 3.6526  1.6784 0.0000  0.0000  ?       ?       -0.1867 0.2821  ?       ?      3.6526  1.6784 ?              ?         
1 1 1 -15 21  15 o 7.3670  3.1106 0.0000  0.0000  ?       ?       0.2973  0.7873  ?       ?      7.3670  3.1106 ?              ?         
1 1 1 -15 21  16 o 27.184  1.4233 7.2900  0.7153  12.901  1.2247  4.3843  0.8813  34.606  1.7695 19.761  2.2298 14.84505       2.846638  
1 1 1 -15 21  17 o 12.007  3.4193 0.0000  0.0000  ?       ?       2.0218  0.8608  ?       ?      12.007  3.4193 ?              ?         
1 1 1 -15 21  18 o 25.071  1.4173 6.6429  0.7107  6.6429  0.7107  ?       ?       25.071  1.4173 ?       ?      ?              ?         
1 1 1 -15 21  19 o 2.8958  1.4325 -0.6351 0.3075  -0.6351 0.3075  ?       ?       2.8958  1.4325 ?       ?      ?              ?         
1 1 1 -15 21  20 o 10.928  2.3702 1.8167  0.8705  3.6152  1.0875  -1.3901 1.4522  15.549  3.5705 6.3067  3.1182 9.242137       4.740420  
1 1 1 -15 21  21 o 10.338  1.6331 0.3328  0.3015  -0.0803 0.3202  3.5755  0.8970  4.0624  1.8389 16.614  2.6994 -12.55166      3.266251  
1 1 1 -15 21  22 o 19.201  2.5784 0.0000  0.0000  ?       ?       4.6996  0.9902  ?       ?      19.201  2.5784 ?              ?         
1 1 1 -15 22  1  o 21.847  0.9759 4.8251  0.4231  4.8940  0.6414  4.7721  0.5629  21.968  1.4598 21.725  1.2955 0.2431507      1.951728  
1 1 1 -15 22  2  o 15.516  0.9232 2.2072  0.2685  3.7743  0.4578  1.3857  0.3315  19.338  1.1836 11.694  1.4172 7.644168       1.846484  
1 1 1 -15 22  3  f 16.828  0.8600 2.8499  0.2887  2.7259  0.3915  2.9977  0.4274  16.432  1.1913 17.225  1.2406 -0.7928219     1.720005  
1 1 1 -15 22  4  o 43.482  2.0166 19.786  1.7441  22.219  2.6374  17.895  2.3252  45.810  2.8786 41.153  2.8250 4.656712       4.033245  
1 1 1 -15 22  5  o 27.653  1.4380 0.0000  0.0000  ?       ?       7.7699  0.7953  ?       ?      27.653  1.4380 ?              ?         
1 1 1 -15 22  7  f 25.735  0.9703 6.7141  0.4987  6.8995  0.7293  6.5514  0.6834  26.061  1.3993 25.410  1.3447 0.6507816      1.940675  
1 1 1 -15 22  8  o 41.035  1.9089 17.417  1.5666  17.417  1.5666  ?       ?       41.035  1.9089 ?       ?      ?              ?         
1 1 1 -15 22  10 o 27.503  1.4426 7.7457  0.7935  7.7457  0.7935  ?       ?       27.503  1.4426 ?       ?      ?              ?         
1 1 1 -15 22  11 o 36.018  1.7212 13.493  1.2399  13.493  1.2399  ?       ?       36.018  1.7212 ?       ?      ?              ?         
1 1 1 -15 22  12 o 3.7288  1.2129 -0.1977 0.2086  -0.1963 0.2861  -0.1994 0.3048  3.6597  1.6852 3.7980  1.7449 -0.1383140     2.425812  
1 1 1 -15 22  13 o 22.810  1.3963 5.3677  0.6370  5.3677  0.6370  ?       ?       22.810  1.3963 ?       ?      ?              ?         
1 1 1 -15 22  14 o 15.595  0.9417 2.3631  0.2841  1.7673  0.3564  3.4026  0.4707  13.050  1.3653 18.140  1.2973 -5.090006      1.883329  
1 1 1 -15 22  15 o 15.605  1.7470 2.5085  0.3884  2.3542  0.4213  3.3812  1.0020  14.964  1.4077 16.246  3.1978 -1.281724      3.493968  
1 1 1 -15 22  16 f 17.005  1.3498 3.0404  0.4591  3.0404  0.4591  ?       ?       17.005  1.3498 ?       ?      ?              ?         
1 1 1 -15 22  17 o 32.611  1.7108 11.331  1.0359  16.273  1.9573  9.4075  1.2209  36.488  2.6821 28.733  2.1246 7.754391       3.421600  
1 1 1 -15 22  18 o 19.503  1.4081 4.0578  0.5492  4.0578  0.5492  ?       ?       19.503  1.4081 ?       ?      ?              ?         
1 1 1 -15 22  19 o 11.010  1.8516 1.8913  0.3689  2.0733  0.4020  0.9222  0.9278  13.859  1.4503 8.1599  3.4074 5.699544       3.703247  
1 1 1 -15 22  20 o 8.7102  1.8674 1.0909  0.3410  1.1610  0.3754  0.7615  0.8143  9.8787  1.9701 7.5418  3.1730 2.336939       3.734850  
1 1 1 -15 22  21 o 10.819  1.6276 1.9883  0.3736  2.4648  0.4233  0.3055  0.7954  15.077  1.4037 6.5606  2.9370 8.516155       3.255221  
1 1 1 -15 22  22 o 8.5597  2.1528 0.9388  0.3685  0.9388  0.3685  ?       ?       8.5597  2.1528 ?       ?      ?              ?         
1 1 1 -15 23  1  f 16.109  1.3240 1.8556  0.3187  1.5272  0.3408  4.1436  0.8996  12.264  1.3894 19.953  2.2542 -7.689879      2.647962  
1 1 1 -15 23  2  o 5.5417  1.6631 0.1273  0.2653  0.2278  0.2848  -0.5328 0.7299  5.3297  1.9899 5.7537  2.6655 -0.4240623     3.326300  
1 1 1 -15 23  3  o 14.618  1.2015 0.0000  0.0000  ?       ?       2.1614  0.3513  ?       ?      14.618  1.2015 ?              ?         
1 1 1 -15 23  4  o 24.863  1.4061 6.2843  0.6992  6.2843  0.6992  ?       ?       24.863  1.4061 ?       ?      ?              ?         
1 1 1 -15 23  6  o 24.074  1.5045 5.5235  0.5415  6.9004  1.3788  5.2723  0.5889  25.371  2.7172 22.777  1.2927 2.594561       3.009047  
1 1 1 -15 23  7  o 27.678  1.6044 7.8736  0.8129  8.5761  1.5087  7.5862  0.9649  28.256  2.6696 27.100  1.7803 1.156425       3.208800  
1 1 1 -15 23  9  o 10.763  1.4783 1.1930  0.3182  1.1930  0.3182  ?       ?       10.763  1.4783 ?       ?      ?              ?         
1 1 1 -15 23  10 o 12.187  1.4934 0.0000  0.0000  ?       ?       1.5370  0.3640  ?       ?      12.187  1.4934 ?              ?         
1 1 1 -15 23  11 o 12.325  0.9424 1.5522  0.2314  1.3906  0.3138  1.7449  0.3427  11.622  1.3501 13.028  1.3151 -1.406227      1.884741  
1 1 1 -15 23  12 o 17.855  0.9083 3.0390  0.3119  2.3559  0.3839  4.3655  0.5350  15.129  1.2689 20.580  1.2999 -5.451215      1.816537  
1 1 1 -15 23  13 f 13.362  1.6674 0.6801  0.2888  0.3498  0.2994  5.1166  1.0972  5.8271  2.0564 20.897  2.6253 -15.07002      3.334807  
1 1 1 -15 23  14 o 10.329  1.5828 0.0000  0.0000  ?       ?       1.1444  0.3270  ?       ?      10.329  1.5828 ?              ?         
1 1 1 -15 23  15 o 9.7584  1.2375 0.9371  0.2366  0.3008  0.2963  2.0563  0.3930  5.5439  2.0368 13.973  1.4062 -8.429070      2.475031  
1 1 1 -15 23  16 o 13.116  1.4922 0.0000  0.0000  ?       ?       1.8477  0.3914  ?       ?      13.116  1.4922 ?              ?         
1 1 1 -15 23  17 o 8.5577  2.6841 0.7398  0.9165  -0.0829 1.1811  1.9847  1.4530  6.9787  3.2790 10.137  4.2503 -3.157914      5.368170  
1 1 1 -15 23  20 o 9.7152  1.9398 1.1361  0.3636  1.1361  0.3636  ?       ?       9.7152  1.9398 ?       ?      ?              ?         
1 1 1 -15 23  21 o 10.763  1.5686 2.1410  0.4445  2.8754  0.5042  -0.4203 0.9415  15.932  1.5822 5.5935  2.7090 10.33825       3.137213  
1 1 1 -15 24  1  o 29.507  1.0503 8.8998  0.6189  8.7565  0.8958  9.0306  0.8560  29.261  1.5307 29.754  1.4385 -0.4931412     2.100554  
1 1 1 -15 24  2  o 18.814  1.2701 3.5956  0.4779  3.5956  0.4779  ?       ?       18.814  1.2701 ?       ?      ?              ?         
1 1 1 -15 24  3  o 15.711  1.3111 2.5112  0.4120  2.5112  0.4120  ?       ?       15.711  1.3111 ?       ?      ?              ?         
1 1 1 -15 24  4  o 22.603  1.7196 5.8621  0.7012  4.1396  1.1602  6.8536  0.8802  19.430  2.9855 25.776  1.7074 -6.345936      3.439283  
1 1 1 -15 24  5  o 17.625  1.4401 0.0000  0.0000  ?       ?       3.1836  0.5076  ?       ?      17.625  1.4401 ?              ?         
1 1 1 -15 24  6  o 30.992  1.5410 9.9041  0.9551  9.9041  0.9551  ?       ?       30.992  1.5410 ?       ?      ?              ?         
1 1 1 -15 24  7  o 25.957  1.4723 6.9518  0.7643  6.9518  0.7643  ?       ?       25.957  1.4723 ?       ?      ?              ?         
1 1 1 -15 24  8  o 2.7199  1.3635 0.0000  0.0000  ?       ?       -0.9070 0.3224  ?       ?      2.7199  1.3635 ?              ?         
1 1 1 -15 24  9  o 6.5215  1.3545 0.4019  0.2098  0.1122  0.2809  0.7670  0.3154  4.6846  1.9059 8.3584  1.9251 -3.673791      2.708930  
1 1 1 -15 24  10 f 22.834  0.9369 5.3804  0.4262  5.3695  0.6302  5.3896  0.5786  22.781  1.3832 22.887  1.2639 -0.1058559     1.873707  
1 1 1 -15 24  11 o 13.306  1.7661 2.7878  0.4525  3.7362  0.5390  0.5248  0.8326  18.869  1.4283 7.7443  3.2305 11.12427       3.532192  
1 1 1 -15 24  12 o 5.7813  2.2367 0.0000  0.0000  ?       ?       0.3027  0.3687  ?       ?      5.7813  2.2367 ?              ?         
1 1 1 -15 24  13 o 8.0471  2.0050 0.0000  0.0000  ?       ?       0.7442  0.3219  ?       ?      8.0471  2.0050 ?              ?         
1 1 1 -15 24  14 o 23.554  0.9963 5.7248  0.4625  4.9068  0.5964  6.9597  0.7328  21.523  1.3854 25.584  1.4320 -4.061195      1.992520  
1 1 1 -15 24  15 o 8.2749  2.2246 0.5570  0.3069  1.7394  1.1166  0.4604  0.3192  10.208  3.9062 6.3419  2.1298 3.865980       4.449162  
1 1 1 -15 24  16 o 23.180  0.9982 5.7436  0.4615  6.1279  0.6843  5.4230  0.6250  23.863  1.4339 22.498  1.3889 1.365088       1.996308  
1 1 1 -15 24  19 o 6.4659  1.5283 0.5424  0.3410  0.9512  0.3668  -2.0541 0.9246  8.6103  2.1375 4.3215  2.1848 4.288745       3.056512  
1 1 1 -15 24  20 o 11.547  1.9640 1.8155  0.3840  1.7225  0.4281  2.1985  0.8689  12.136  1.7636 10.957  3.5099 1.178863       3.928048  
1 1 1 -15 25  1  o 21.820  2.7103 5.2086  1.1827  5.2086  1.1827  ?       ?       21.820  2.7103 ?       ?      ?              ?         
1 1 1 -15 25  2  o 33.269  1.7492 11.587  1.1442  9.3587  1.4796  14.901  1.8048  29.372  2.5188 37.166  2.4280 -7.793819      3.498466  
1 1 1 -15 25  3  o 39.946  1.3202 16.468  1.0420  18.543  1.6345  15.048  1.3523  41.947  1.9484 37.946  1.7819 4.000832       2.640341  
1 1 1 -15 25  4  o 13.792  0.9275 1.9159  0.2515  2.4830  0.3824  1.4833  0.3340  15.580  1.2272 12.004  1.3911 3.576415       1.855064  
1 1 1 -15 25  5  f 25.764  1.3604 0.0000  0.0000  ?       ?       6.8342  0.7010  ?       ?      25.764  1.3604 ?              ?         
1 1 1 -15 25  6  o 9.1806  1.8728 0.9185  0.3320  0.9185  0.3320  ?       ?       9.1806  1.8728 ?       ?      ?              ?         
1 1 1 -15 25  7  f 17.951  0.9178 3.2282  0.3252  4.0212  0.5066  2.6727  0.4240  19.784  1.2804 16.117  1.3154 3.666897       1.835695  
1 1 1 -15 25  8  o 19.232  1.3228 3.8265  0.5088  3.8265  0.5088  ?       ?       19.232  1.3228 ?       ?      ?              ?         
1 1 1 -15 25  9  o 25.127  1.4470 6.9535  0.6983  6.9085  0.8762  7.0319  1.1561  25.357  1.7276 24.897  2.3218 0.4601383      2.894042  
1 1 1 -15 25  10 o 14.211  1.4210 0.0000  0.0000  ?       ?       2.1317  0.4039  ?       ?      14.211  1.4210 ?              ?         
1 1 1 -15 25  11 f 6.1126  1.4988 0.3615  0.2353  0.1530  0.3171  0.6169  0.3510  4.9479  2.0209 7.2774  2.2140 -2.329541      2.997644  
1 1 1 -15 25  12 f 10.238  1.2422 1.1408  0.2378  1.8770  0.3636  0.5908  0.3143  13.341  1.3627 7.1348  2.0772 6.206666       2.484317  
1 1 1 -15 25  13 o 14.327  2.0725 3.4412  0.5374  1.3861  1.1408  4.0275  0.6093  9.3767  3.8318 19.278  1.5803 -9.900941      4.144907  
1 1 1 -15 25  14 o 13.981  1.3894 2.0888  0.3885  2.0888  0.3885  ?       ?       13.981  1.3894 ?       ?      ?              ?         
1 1 1 -15 25  16 o 6.2998  3.0063 -0.1884 1.0472  -0.1884 1.0472  ?       ?       6.2998  3.0063 ?       ?      ?              ?         
1 1 1 -15 25  18 o 12.937  1.8274 2.7639  0.4550  3.4571  0.5489  1.2424  0.8132  17.508  1.5677 8.3671  3.3015 9.140555       3.654825  
1 1 1 -15 26  1  o 13.667  0.8809 1.9115  0.2404  1.7753  0.3332  2.0595  0.3473  13.154  1.2665 14.180  1.2247 -1.025461      1.761801  
1 1 1 -15 26  3  o 11.529  1.4468 1.3749  0.3336  1.3749  0.3336  ?       ?       11.529  1.4468 ?       ?      ?              ?         
1 1 1 -15 26  5  o 5.0349  1.9842 0.1831  0.2934  0.1831  0.2934  ?       ?       5.0349  1.9842 ?       ?      ?              ?         
1 1 1 -15 26  6  o 16.231  1.2630 0.0000  0.0000  ?       ?       2.7361  0.4100  ?       ?      16.231  1.2630 ?              ?         
1 1 1 -15 26  7  o 12.326  1.7934 1.8372  0.3447  1.8661  0.3833  1.7152  0.7881  13.307  1.4402 11.345  3.2849 1.962158       3.586739  
1 1 1 -15 26  8  o 11.826  1.4354 1.4830  0.3395  1.4830  0.3395  ?       ?       11.826  1.4354 ?       ?      ?              ?         
1 1 1 -15 26  9  o 13.746  1.0335 1.9972  0.2833  1.9848  0.3863  2.0117  0.4168  13.727  1.4071 13.764  1.5142 -0.3744316E-01 2.067041  
1 1 1 -15 26  10 o 20.430  1.4571 4.4383  0.5954  4.4383  0.5954  ?       ?       20.430  1.4571 ?       ?      ?              ?         
1 1 1 -15 26  11 o 6.8633  2.0216 0.4134  0.3109  0.4739  1.0867  0.4080  0.3244  7.6549  3.4299 6.0717  2.1408 1.583238       4.043120  
1 1 1 -15 26  14 o 14.636  1.0670 1.9958  0.2860  3.7578  0.5222  1.2410  0.3418  18.669  1.3987 10.603  1.6117 8.065756       2.133994  
1 1 1 -15 26  15 o 3.7498  1.7455 0.0000  0.0000  ?       ?       -0.1821 0.3178  ?       ?      3.7498  1.7455 ?              ?         
1 1 1 -15 26  16 o 10.273  1.9834 1.4403  0.3563  1.3562  0.3927  1.8322  0.8479  10.571  1.9287 9.9746  3.4664 0.5967312      3.966854  
1 1 1 -15 26  17 o 7.1309  1.4246 0.6653  0.3620  1.3046  0.3969  -2.4897 0.8818  10.288  2.0004 3.9734  2.0288 6.315096       2.849180  
1 1 1 -15 27  1  o 6.2566  2.0988 0.0000  0.0000  ?       ?       0.4209  0.3099  ?       ?      6.2566  2.0988 ?              ?         
1 1 1 -15 27  2  o 14.001  0.9180 2.0353  0.2560  2.3082  0.3726  1.7915  0.3522  14.907  1.2499 13.095  1.3448 1.812282       1.835936  
1 1 1 -15 27  3  o 17.980  2.2240 0.0000  0.0000  ?       ?       3.6426  0.7998  ?       ?      17.980  2.2240 ?              ?         
1 1 1 -15 27  4  o 10.084  1.2695 1.5685  0.3716  2.6406  0.4311  -1.5313 0.7330  15.860  1.3590 4.3079  2.1447 11.55205       2.538984  
1 1 1 -15 27  5  o 9.4314  1.9653 0.0000  0.0000  ?       ?       1.0181  0.3585  ?       ?      9.4314  1.9653 ?              ?         
1 1 1 -15 27  6  o 3.7157  1.2095 -0.2098 0.2095  -0.3530 0.2852  -0.0416 0.3089  3.2267  1.5467 4.2046  1.8599 -0.9779234     2.418983  
1 1 1 -15 27  8  o 17.999  1.3024 3.4160  0.4688  3.4160  0.4688  ?       ?       17.999  1.3024 ?       ?      ?              ?         
1 1 1 -15 27  9  o 15.302  2.1156 3.9089  0.5781  1.5974  1.1513  4.6882  0.6685  9.8344  3.9131 20.770  1.6093 -10.93550      4.231100  
1 1 1 -15 27  10 f 18.580  1.2431 0.0000  0.0000  ?       ?       3.6405  0.4619  ?       ?      18.580  1.2431 ?              ?         
1 1 1 -15 27  12 o 10.402  1.6232 1.1942  0.3377  1.1942  0.3377  ?       ?       10.402  1.6232 ?       ?      ?              ?         
1 1 1 -15 27  13 o 6.4921  1.3916 0.4647  0.2283  0.0969  0.3140  0.8767  0.3324  4.5291  1.9403 8.4550  1.9953 -3.925920      2.783120  
1 1 1 -15 27  14 o 5.7154  2.1104 0.3700  0.3186  0.3700  0.3186  ?       ?       5.7154  2.1104 ?       ?      ?              ?         
1 1 1 -15 27  15 o 5.8858  1.7756 0.3425  0.3161  0.3817  0.3426  0.1174  0.8205  5.7293  2.1720 6.0422  2.8095 -0.3129530     3.551136  
1 1 1 -15 28  1  o 2.5919  1.3054 -0.9004 0.3081  -0.9004 0.3081  ?       ?       2.5919  1.3054 ?       ?      ?              ?         
1 1 1 -15 28  3  f 19.686  2.0157 0.0000  0.0000  ?       ?       4.3018  0.7936  ?       ?      19.686  2.0157 ?              ?         
1 1 1 -15 28  5  o 14.238  1.0455 2.1584  0.2933  2.6837  0.4318  1.7082  0.3998  15.913  1.3567 12.563  1.5911 3.349785       2.090998  
1 1 1 -15 28  6  o 15.879  2.0546 4.1331  0.6269  1.2957  1.0779  5.5838  0.7707  9.2057  3.7371 22.552  1.7088 -13.34614      4.109236  
1 1 1 -15 28  7  o 14.101  1.3808 0.0000  0.0000  ?       ?       2.1182  0.3894  ?       ?      14.101  1.3808 ?              ?         
1 1 1 -15 28  8  o 8.2581  2.0480 0.0000  0.0000  ?       ?       0.8136  0.3370  ?       ?      8.2581  2.0480 ?              ?         
1 1 1 -15 28  10 o 11.406  1.4824 0.0000  0.0000  ?       ?       1.4157  0.3382  ?       ?      11.406  1.4824 ?              ?         
1 1 1 -15 28  11 o 3.1802  1.0922 -0.4921 0.2251  -0.2554 0.3137  -0.7435 0.3232  3.5410  1.6713 2.8195  1.4065 0.7215047      2.184414  
1 1 1 -15 28  12 o 3.5830  1.6831 -0.2353 0.3109  -0.2353 0.3109  ?       ?       3.5830  1.6831 ?       ?      ?              ?         
1 1 1 -15 28  13 o 6.3345  1.8522 -0.3371 0.3030  -0.6610 0.3260  1.7144  0.8205  2.9252  1.4527 9.7439  3.4076 -6.818710      3.704310  
1 1 1 -15 29  1  o 6.2444  1.2610 0.3020  0.2059  -0.1037 0.2674  0.8931  0.3228  3.6833  1.6725 8.8055  1.8875 -5.122166      2.521902  
1 1 1 -15 29  2  f 24.362  1.3483 0.0000  0.0000  ?       ?       6.2966  0.6569  ?       ?      24.362  1.3483 ?              ?         
1 1 1 -15 29  3  o 12.057  3.9461 2.4074  1.0956  2.4074  1.0956  ?       ?       12.057  3.9461 ?       ?      ?              ?         
1 1 1 -15 29  4  o 11.082  1.7924 0.0000  0.0000  ?       ?       1.3675  0.3973  ?       ?      11.082  1.7924 ?              ?         
1 1 1 -15 29  5  o 12.955  1.3603 0.0000  0.0000  ?       ?       1.7935  0.3525  ?       ?      12.955  1.3603 ?              ?         
1 1 1 -15 29  6  o 10.363  1.2490 1.2195  0.2476  1.5510  0.3568  0.9117  0.3438  11.958  1.4919 8.7667  2.0036 3.191685       2.498053  
1 1 1 -15 29  9  f 19.072  1.4511 4.4093  0.5297  5.2554  0.7172  3.3933  0.7859  21.661  1.6554 16.483  2.3839 5.178190       2.902281  
1 1 1 -15 29  10 o 12.128  1.3868 2.1247  0.4748  4.3341  0.6252  -0.8875 0.7300  19.644  1.5912 4.6117  2.2717 15.03274       2.773548  
1 1 1 -15 29  11 o 3.8591  1.3659 -0.5625 0.2941  -0.4994 0.3203  -0.9020 0.7430  3.1182  1.5266 4.5999  2.2655 -1.481717      2.731836  
1 1 1 -15 30  3  o 4.8359  2.2730 0.0000  0.0000  ?       ?       -0.3211 0.5686  ?       ?      4.8359  2.2730 ?              ?         
1 1 1 -15 30  4  o 4.3224  1.8844 0.0310  0.3060  0.0310  0.3060  ?       ?       4.3224  1.8844 ?       ?      ?              ?         
1 1 1 -15 30  5  o 16.992  0.9031 3.0926  0.3059  3.4618  0.4481  2.7704  0.4186  17.965  1.2472 16.019  1.3065 1.946535       1.806254  
1 1 1 -15 30  6  o 3.3782  1.6219 -0.3539 0.3167  -0.3539 0.3167  ?       ?       3.3782  1.6219 ?       ?      ?              ?         
1 1 1 -15 30  7  o 7.8644  1.8053 0.7398  0.2957  0.6121  0.3450  1.0932  0.5740  6.9932  2.2087 8.7357  2.8563 -1.742545      3.610676  
1 1 1 -15 30  8  o 15.755  1.4868 3.1507  0.4232  3.4611  0.5379  2.6463  0.6858  17.531  1.5341 13.978  2.5473 3.552865       2.973576  
1 1 1 -15 30  9  o 7.0489  1.6791 0.7145  0.2980  0.8382  0.3368  0.2691  0.6391  8.1470  2.0639 5.9508  2.6491 2.196231       3.358207  
1 1 1 -15 31  1  o 3.8426  1.2103 -0.3173 0.2160  -0.8012 0.2947  0.2445  0.3176  2.5572  1.2867 5.1280  2.0503 -2.570844      2.420620  
1 1 1 -15 31  3  f 3.5528  1.2487 -0.5427 0.2493  -0.5230 0.2793  -0.6203 0.5533  2.8250  1.3914 4.2805  2.0740 -1.455466      2.497453  
1 1 1 -15 31  4  o 11.726  1.6083 1.9605  0.3334  2.3018  0.4035  1.2263  0.5919  14.473  1.3939 8.9779  2.8989 5.495328       3.216567  
1 1 1 -15 31  5  o 9.0086  1.7248 1.0719  0.2903  1.0335  0.3330  1.1932  0.5923  9.2498  1.8657 8.7675  2.9015 0.4823275      3.449586  
1 1 1 -15 31  6  o 15.789  1.6728 3.0951  0.4664  5.4143  0.7261  1.4659  0.6086  21.738  1.6702 9.8395  2.8988 11.89812       3.345539  
1 1 1 -15 32  1  o 10.736  1.4881 1.2226  0.2766  0.9714  0.3172  2.0186  0.5647  9.0070  1.8247 12.464  2.3512 -3.457098      2.976148  
1 1 1 -15 32  2  o 4.8440  1.5221 -0.0095 0.2499  -0.1344 0.2850  0.4067  0.5201  3.6155  1.6713 6.0724  2.5445 -2.456974      3.044247  
1 1 1 -15 32  3  f 20.250  1.2923 3.4848  0.4103  2.7665  0.4442  7.6637  1.0714  15.804  1.4054 24.697  2.1691 -8.893239      2.584621  
1 1 1 -14 -24 6  o 5.1090  1.5214 -0.0334 0.2504  0.6504  0.4871  -0.2792 0.2920  6.8942  2.5966 3.3239  1.5864 3.570324       3.042894  
1 1 1 -14 -24 7  o 6.6838  1.4990 0.1839  0.3048  1.3304  0.4883  -0.5479 0.3902  9.8959  2.4720 3.4717  1.6962 6.424175       2.997998  
1 1 1 -14 -24 8  o 8.5960  1.5865 0.8584  0.3412  1.8911  0.5259  0.1078  0.4483  12.140  2.2503 5.0518  2.2369 7.088367       3.172922  
1 1 1 -14 -24 9  o 8.7281  1.8037 1.0342  0.3340  1.3828  0.5268  0.7997  0.4320  9.8815  2.6216 7.5748  2.4780 2.306662       3.607379  
1 1 1 -14 -24 10 o 7.2023  1.8573 0.7347  0.3580  0.5284  0.5195  0.9213  0.4942  6.4416  2.6028 7.9629  2.6502 -1.521277      3.714566  
1 1 1 -14 -24 11 o 6.7684  1.5113 0.1058  0.3637  1.4127  0.5056  -1.2949 0.5234  10.167  2.5006 3.3698  1.6981 6.797128       3.022630  
1 1 1 -14 -24 12 o 9.7335  1.5385 1.1055  0.3956  -0.0526 0.5293  2.5712  0.5954  4.9740  2.2910 14.493  2.0541 -9.519105      3.077031  
1 1 1 -14 -24 13 o 6.3743  1.6932 0.4338  0.3569  -0.2838 0.5578  0.9310  0.4643  4.6623  2.2131 8.0864  2.5632 -3.424167      3.386402  
1 1 1 -14 -24 14 o 8.5260  1.5029 0.8644  0.3890  -0.4631 0.5808  1.9444  0.5238  4.4892  2.1652 12.563  2.0849 -8.073608      3.005837  
1 1 1 -14 -24 15 o 4.7798  1.5745 -0.1544 0.3719  -0.4648 0.6011  0.0381  0.4733  4.5789  2.2071 4.9808  2.2462 -0.4018750     3.149087  
1 1 1 -14 -24 16 o 8.0085  1.8397 0.8303  0.4200  0.0057  0.5962  1.6426  0.5918  5.3220  2.4431 10.695  2.7513 -5.373047      3.679451  
1 1 1 -14 -24 17 o 6.9646  1.8362 0.5228  0.4115  1.2570  0.5819  -0.2122 0.5822  9.0591  2.8692 4.8701  2.2923 4.188947       3.672422  
1 1 1 -14 -23 2  o 8.4172  1.9679 0.0000  0.0000  ?       ?       0.8766  0.3257  ?       ?      8.4172  1.9679 ?              ?         
1 1 1 -14 -23 3  o 4.3380  1.2519 0.1242  0.1821  0.2476  0.2288  -0.0888 0.3006  4.8314  1.7877 3.8445  1.7530 0.9869232      2.503807  
1 1 1 -14 -23 5  o 10.675  1.5088 0.0000  0.0000  ?       ?       1.2498  0.3221  ?       ?      10.675  1.5088 ?              ?         
1 1 1 -14 -23 6  o 7.0107  1.7139 0.5787  0.2386  0.5787  0.2386  ?       ?       7.0107  1.7139 ?       ?      ?              ?         
1 1 1 -14 -23 7  o 6.8635  1.2978 0.5622  0.1789  0.5486  0.2294  0.5833  0.2859  6.8349  1.6864 6.8921  1.9730 -0.5719709E-01 2.595543  
1 1 1 -14 -23 8  o 3.0831  1.4892 0.0000  0.0000  ?       ?       -0.3583 0.2773  ?       ?      3.0831  1.4892 ?              ?         
1 1 1 -14 -23 9  o 7.5763  1.5159 0.6473  0.2216  0.6473  0.2216  ?       ?       7.5763  1.5159 ?       ?      ?              ?         
1 1 1 -14 -23 10 o 5.7390  2.0405 0.0000  0.0000  ?       ?       0.3724  0.2953  ?       ?      5.7390  2.0405 ?              ?         
1 1 1 -14 -23 11 o 3.1179  1.0881 -0.3926 0.1877  -0.3605 0.2116  -0.5107 0.4064  2.5530  1.2478 3.6828  1.7829 -1.129786      2.176186  
1 1 1 -14 -23 12 o 8.0056  1.1563 0.7722  0.1711  0.8702  0.2108  0.5831  0.2927  9.0713  1.1619 6.9399  1.9996 2.131440       2.312652  
1 1 1 -14 -23 13 o 4.4120  1.2764 0.1162  0.1699  0.0606  0.2074  0.2297  0.2961  3.8036  1.6008 5.0204  1.9885 -1.216856      2.552843  
1 1 1 -14 -23 14 o 2.7348  1.3142 -0.2607 0.2091  -0.2607 0.2091  ?       ?       2.7348  1.3142 ?       ?      ?              ?         
1 1 1 -14 -23 15 o 5.3584  1.6690 0.3319  0.1979  0.3319  0.1979  ?       ?       5.3584  1.6690 ?       ?      ?              ?         
1 1 1 -14 -23 16 o 3.9681  1.3786 -0.8195 0.3776  -1.0488 0.5209  -0.5656 0.5482  3.6271  1.8060 4.3091  2.0835 -0.6819484     2.757278  
1 1 1 -14 -23 17 o 6.4036  1.7211 -0.1458 0.3960  1.2247  0.6134  -1.1255 0.5186  9.2456  2.9477 3.5617  1.7775 5.683872       3.442172  
1 1 1 -14 -23 18 o 5.7751  1.7650 0.2432  0.3762  0.4167  0.5485  0.0891  0.5170  6.2411  2.6139 5.3090  2.3725 0.9321828      3.530037  
1 1 1 -14 -23 19 o 6.2736  1.8502 0.4016  0.4097  0.7918  0.5792  0.0108  0.5796  7.2908  2.8070 5.2565  2.4112 2.034284       3.700467  
1 1 1 -14 -23 20 o 9.5717  2.0838 1.4099  0.4448  1.6862  0.6424  1.1553  0.6165  10.570  2.9357 8.5733  2.9581 1.996886       4.167574  
1 1 1 -14 -23 21 o 7.6862  2.0408 0.8843  0.4499  1.3328  0.6491  0.4696  0.6241  9.0314  3.0375 6.3409  2.7266 2.690520       4.081701  
1 1 1 -14 -22 2  o 4.5500  1.2068 -0.1204 0.1888  -0.5356 0.2409  0.5398  0.3038  2.4961  1.2409 6.6039  2.0703 -4.107800      2.413645  
1 1 1 -14 -22 4  o 7.9652  1.2397 0.6841  0.1981  0.4371  0.2556  1.0556  0.3135  6.1291  1.8946 9.8014  1.5992 -3.672363      2.479324  
1 1 1 -14 -22 6  o 2.4712  1.2280 -0.5321 0.2349  -0.5321 0.2349  ?       ?       2.4712  1.2280 ?       ?      ?              ?         
1 1 1 -14 -22 7  o 10.749  1.3342 1.4439  0.2674  2.2283  0.3714  0.5986  0.3855  14.492  1.2813 7.0061  2.3407 7.485960       2.668419  
1 1 1 -14 -22 8  o 7.1616  1.4749 0.6321  0.2222  0.6917  0.2685  0.5022  0.3961  7.7558  1.7694 6.5673  2.3603 1.188475       2.949900  
1 1 1 -14 -22 9  o 16.373  1.1053 2.8726  0.3509  3.9282  0.5288  2.0420  0.4691  19.171  1.3791 13.576  1.7276 5.595606       2.210528  
1 1 1 -14 -22 10 f 8.0880  1.3678 0.6722  0.1975  0.5575  0.2282  1.0149  0.3944  7.0057  1.6531 9.1704  2.1797 -2.164696      2.735683  
1 1 1 -14 -22 12 o 8.2285  1.1075 0.8441  0.1890  1.4180  0.2582  0.1824  0.2773  11.652  1.1081 4.8055  1.9178 6.846111       2.214914  
1 1 1 -14 -22 13 o 3.1959  1.5106 0.0000  0.0000  ?       ?       -0.2505 0.2574  ?       ?      3.1959  1.5106 ?              ?         
1 1 1 -14 -22 14 o 6.4434  1.4834 0.4646  0.1873  0.4646  0.1873  ?       ?       6.4434  1.4834 ?       ?      ?              ?         
1 1 1 -14 -22 15 o 7.9807  1.3014 0.6777  0.2077  0.6777  0.2077  ?       ?       7.9807  1.3014 ?       ?      ?              ?         
1 1 1 -14 -22 16 o 6.8791  1.5591 0.5342  0.2096  0.5342  0.2096  ?       ?       6.8791  1.5591 ?       ?      ?              ?         
1 1 1 -14 -22 17 o 4.9756  1.6441 0.2700  0.1902  0.2700  0.1902  ?       ?       4.9756  1.6441 ?       ?      ?              ?         
1 1 1 -14 -22 19 o 6.7813  0.8456 0.3911  0.1717  1.2763  0.2436  -0.4834 0.2421  10.979  1.1094 2.5839  1.2765 8.394951       1.691200  
1 1 1 -14 -22 20 o 10.198  1.8407 1.3223  0.4436  0.4181  0.5919  2.4809  0.6700  6.4510  2.7093 13.945  2.4924 -7.493726      3.681313  
1 1 1 -14 -22 21 o 8.2945  1.8195 0.6264  0.4241  2.0202  0.6800  -0.2613 0.5426  11.879  2.8864 4.7105  2.2160 7.167969       3.638949  
1 1 1 -14 -22 22 o 4.8767  1.6467 -0.3180 0.4428  -0.5783 0.7462  -0.1765 0.5501  4.9311  2.3952 4.8222  2.2604 0.1089120      3.293402  
1 1 1 -14 -22 23 f 6.7202  1.9042 0.3515  0.4815  -0.7035 0.7070  1.2642  0.6576  4.6567  2.2770 8.7837  3.0527 -4.126980      3.808365  
1 1 1 -14 -21 2  o 4.1143  1.8134 0.0000  0.0000  ?       ?       -0.0109 0.2901  ?       ?      4.1143  1.8134 ?              ?         
1 1 1 -14 -21 3  o 12.311  0.8861 1.6250  0.2139  1.7978  0.2873  1.4100  0.3204  13.135  1.0937 11.488  1.3945 1.646646       1.772261  
1 1 1 -14 -21 5  o 6.2413  1.0732 0.4588  0.1722  0.7842  0.2183  -0.0769 0.2801  8.6272  1.2652 3.8555  1.7339 4.771643       2.146398  
1 1 1 -14 -21 6  o 8.6466  1.7192 0.0000  0.0000  ?       ?       0.8425  0.2867  ?       ?      8.6466  1.7192 ?              ?         
1 1 1 -14 -21 7  o 10.305  0.9171 1.1224  0.1842  1.1314  0.2365  1.1086  0.2937  10.420  1.1346 10.190  1.4413 0.2306261      1.834259  
1 1 1 -14 -21 8  o 8.9828  1.4162 1.0917  0.2431  0.5081  0.4593  1.3187  0.2865  6.7682  2.5270 11.197  1.2793 -4.429307      2.832344  
1 1 1 -14 -21 9  o 4.7950  1.5734 0.2431  0.1742  0.2431  0.1742  ?       ?       4.7950  1.5734 ?       ?      ?              ?         
1 1 1 -14 -21 10 f 6.6408  1.2724 0.5508  0.1750  0.6413  0.1982  0.2299  0.3732  7.8184  1.2675 5.4632  2.2067 2.355234       2.544797  
1 1 1 -14 -21 11 o 13.108  0.8057 1.7771  0.2035  2.4746  0.3031  1.2055  0.2744  15.505  0.9776 10.712  1.2810 4.792205       1.611408  
1 1 1 -14 -21 13 o 12.460  0.9605 1.5987  0.2394  1.5987  0.2394  ?       ?       12.460  0.9605 ?       ?      ?              ?         
1 1 1 -14 -21 14 f 11.347  0.8805 1.3733  0.1958  1.6370  0.2731  1.0943  0.2809  12.550  1.0880 10.143  1.3846 2.407001       1.760910  
1 1 1 -14 -21 15 o 3.9754  1.1126 0.0391  0.1615  0.2520  0.1901  -0.5150 0.3066  4.8829  1.6436 3.0678  1.4999 1.815126       2.225172  
1 1 1 -14 -21 16 o 3.7342  1.1480 -0.0460 0.1747  0.1315  0.2075  -0.4789 0.3240  4.2152  1.6663 3.2532  1.5796 0.9620109      2.296032  
1 1 1 -14 -21 17 o 3.0956  1.4000 -0.0752 0.1851  -0.0752 0.1851  ?       ?       3.0956  1.4000 ?       ?      ?              ?         
1 1 1 -14 -21 18 o 4.5110  1.6264 0.2002  0.1882  0.2002  0.1882  ?       ?       4.5110  1.6264 ?       ?      ?              ?         
1 1 1 -14 -21 19 o 7.2103  1.4623 0.5780  0.2035  0.5780  0.2035  ?       ?       7.2103  1.4623 ?       ?      ?              ?         
1 1 1 -14 -21 20 o 6.5837  1.8615 0.0000  0.0000  ?       ?       0.5078  0.2560  ?       ?      6.5837  1.8615 ?              ?         
1 1 1 -14 -21 21 o 4.7568  1.1212 0.1964  0.1553  0.4408  0.2053  -0.1309 0.2376  6.1824  1.6352 3.3313  1.5346 2.851110       2.242475  
1 1 1 -14 -21 23 o 9.1368  2.0407 1.2586  0.5044  0.3509  0.7726  1.9331  0.6659  6.5394  2.9119 11.734  2.8597 -5.194784      4.081305  
1 1 1 -14 -21 24 o 7.5032  1.8230 0.6098  0.4825  -1.0658 0.7902  1.6055  0.6092  4.5967  2.2794 10.410  2.8456 -5.812963      3.645973  
1 1 1 -14 -21 25 o 6.7406  2.9496 0.5908  0.7556  0.5908  0.7556  ?       ?       6.7406  2.9496 ?       ?      ?              ?         
1 1 1 -14 -20 2  o 8.9353  1.6257 0.0000  0.0000  ?       ?       0.8867  0.2798  ?       ?      8.9353  1.6257 ?              ?         
1 1 1 -14 -20 3  o 2.8727  1.3479 -0.1833 0.1973  -0.1833 0.1973  ?       ?       2.8727  1.3479 ?       ?      ?              ?         
1 1 1 -14 -20 4  o 7.7027  1.0854 0.6259  0.1579  0.5419  0.1995  0.7670  0.2584  7.0459  1.4641 8.3596  1.6028 -1.313733      2.170867  
1 1 1 -14 -20 5  o 6.5810  0.8933 0.1924  0.1590  -0.3049 0.1950  1.1796  0.2747  2.5441  1.2323 10.618  1.2937 -8.073685      1.786618  
1 1 1 -14 -20 6  o 7.3017  1.3178 0.5750  0.1854  0.5750  0.1854  ?       ?       7.3017  1.3178 ?       ?      ?              ?         
1 1 1 -14 -20 7  o 13.210  0.7367 1.7249  0.1899  1.4668  0.2387  2.1698  0.3134  11.937  1.0000 14.483  1.0821 -2.546260      1.473416  
1 1 1 -14 -20 8  o 4.3775  1.8170 0.0000  0.0000  ?       ?       0.0908  0.2614  ?       ?      4.3775  1.8170 ?              ?         
1 1 1 -14 -20 9  o 10.019  1.5291 1.2228  0.3139  0.6190  0.4595  1.7507  0.4297  7.3040  2.5506 12.733  1.6873 -5.429110      3.058182  
1 1 1 -14 -20 10 o 10.662  1.5450 1.3098  0.3178  1.4853  0.4718  1.1642  0.4299  11.346  2.1570 9.9778  2.2125 1.368390       3.089969  
1 1 1 -14 -20 11 o 12.803  1.4380 1.8126  0.3498  1.3030  0.4655  2.4736  0.5301  10.520  2.2768 15.086  1.7570 -4.566045      2.875935  
1 1 1 -14 -20 13 o 4.6192  1.1324 0.1185  0.1363  -0.0345 0.1671  0.4228  0.2356  3.1048  1.3713 6.1337  1.8024 -3.028859      2.264733  
1 1 1 -14 -20 14 o 8.7455  1.4478 0.0000  0.0000  ?       ?       0.8114  0.2532  ?       ?      8.7455  1.4478 ?              ?         
1 1 1 -14 -20 15 o 12.680  1.1608 0.0000  0.0000  ?       ?       1.6671  0.2944  ?       ?      12.680  1.1608 ?              ?         
1 1 1 -14 -20 17 o 5.1061  1.1144 0.2848  0.1430  0.4332  0.1796  0.0274  0.2365  6.2724  1.4580 3.9399  1.6857 2.332487       2.228772  
1 1 1 -14 -20 18 o 6.1623  1.8429 0.0000  0.0000  ?       ?       0.4322  0.2446  ?       ?      6.1623  1.8429 ?              ?         
1 1 1 -14 -20 19 o 14.235  0.8459 2.1262  0.2360  2.1380  0.3058  2.1089  0.3711  14.351  1.0653 14.119  1.3142 0.2321739      1.691762  
1 1 1 -14 -20 21 o 12.290  1.1609 0.0000  0.0000  ?       ?       1.5861  0.2853  ?       ?      12.290  1.1609 ?              ?         
1 1 1 -14 -20 23 o 4.0606  1.1326 0.1193  0.1419  0.2050  0.1806  -0.0192 0.2295  4.4797  1.5954 3.6415  1.6080 0.8381424      2.265144  
1 1 1 -14 -20 24 o 2.4088  0.8536 -0.5739 0.1622  -0.6156 0.2066  -0.5071 0.2618  2.1067  1.0624 2.7109  1.3364 -0.6042540     1.707232  
1 1 1 -14 -20 25 o 3.5801  0.9985 -0.0062 0.1385  0.2356  0.1687  -0.5068 0.2427  4.6178  1.5482 2.5424  1.2613 2.075404       1.996976  
1 1 1 -14 -20 26 o 5.3979  1.7613 -0.2356 0.5048  -1.5813 0.8705  0.4459  0.6195  4.4638  2.2390 6.3320  2.7194 -1.868146      3.522554  
1 1 1 -14 -19 1  o 7.4453  1.1660 0.6386  0.1729  0.8010  0.2287  0.4222  0.2641  8.7426  1.3080 6.1480  1.9308 2.594560       2.332089  
1 1 1 -14 -19 2  o 7.4948  1.0923 0.6333  0.1579  0.7291  0.2065  0.4982  0.2452  8.3555  1.2357 6.6340  1.8015 1.721498       2.184508  
1 1 1 -14 -19 3  o 4.5609  1.5689 0.2078  0.1733  0.2078  0.1733  ?       ?       4.5609  1.5689 ?       ?      ?              ?         
1 1 1 -14 -19 4  o 10.088  0.9598 1.1454  0.1734  1.5275  0.2362  0.6991  0.2553  12.216  0.9670 7.9609  1.6584 4.254941       1.919693  
1 1 1 -14 -19 5  o 9.1796  0.9495 0.9218  0.1620  1.0501  0.2114  0.7394  0.2520  10.118  1.0447 8.2410  1.5857 1.877211       1.898962  
1 1 1 -14 -19 7  o 9.1855  1.0060 0.8954  0.1723  1.2731  0.2533  0.5702  0.2351  11.144  1.1366 7.2271  1.6602 3.916821       2.012051  
1 1 1 -14 -19 8  o 13.836  0.7368 1.9686  0.2018  2.0974  0.2729  1.8130  0.2998  14.363  0.9500 13.309  1.1264 1.053695       1.473534  
1 1 1 -14 -19 9  o 7.5172  1.0103 0.6481  0.1415  0.8113  0.1829  0.4051  0.2232  8.9230  1.0251 6.1115  1.7414 2.811489       2.020692  
1 1 1 -14 -19 10 o 5.5974  2.0059 0.0000  0.0000  ?       ?       0.2992  0.2858  ?       ?      5.5974  2.0059 ?              ?         
1 1 1 -14 -19 12 o 3.7463  1.6032 0.0000  0.0000  ?       ?       0.0090  0.2140  ?       ?      3.7463  1.6032 ?              ?         
1 1 1 -14 -19 13 o 16.264  0.6930 2.6660  0.2231  2.4885  0.2919  2.9157  0.3462  15.635  0.9334 16.893  1.0245 -1.258303      1.385940  
1 1 1 -14 -19 14 o 12.522  1.0786 0.0000  0.0000  ?       ?       1.6097  0.2701  ?       ?      12.522  1.0786 ?              ?         
1 1 1 -14 -19 15 o 9.8034  1.7255 0.9423  0.3522  2.0113  0.6161  0.4234  0.4292  13.108  2.4410 6.4989  2.4395 6.609122       3.451062  
1 1 1 -14 -19 16 o 10.303  1.6964 1.3114  0.3677  0.7221  0.5504  1.7862  0.4941  7.8458  2.7862 12.760  1.9360 -4.914137      3.392791  
1 1 1 -14 -19 17 o 2.9180  1.3962 0.0000  0.0000  ?       ?       -0.2830 0.2298  ?       ?      2.9180  1.3962 ?              ?         
1 1 1 -14 -19 18 o 3.7380  0.9987 0.0678  0.1234  0.2270  0.1515  -0.2470 0.2130  4.6260  1.4639 2.8500  1.3590 1.775936       1.997462  
1 1 1 -14 -19 19 o 8.2504  1.0891 0.7023  0.1797  0.7023  0.1797  ?       ?       8.2504  1.0891 ?       ?      ?              ?         
1 1 1 -14 -19 20 f 11.055  0.9464 1.2557  0.2093  1.2557  0.2093  ?       ?       11.055  0.9464 ?       ?      ?              ?         
1 1 1 -14 -19 21 o 5.1999  0.8477 0.1760  0.1522  0.6698  0.1905  -0.6954 0.2531  7.9961  1.1912 2.4037  1.2064 5.592330       1.695416  
1 1 1 -14 -19 22 o 6.2006  1.1677 0.4538  0.1642  0.6642  0.2161  0.1663  0.2526  7.7737  1.4437 4.6275  1.8356 3.146203       2.335304  
1 1 1 -14 -19 24 o 5.3768  1.7855 0.0000  0.0000  ?       ?       0.3217  0.2243  ?       ?      5.3768  1.7855 ?              ?         
1 1 1 -14 -19 25 o 11.297  1.2741 0.0000  0.0000  ?       ?       1.3748  0.2879  ?       ?      11.297  1.2741 ?              ?         
1 1 1 -14 -19 27 o 9.1639  1.3057 0.0000  0.0000  ?       ?       0.9143  0.2393  ?       ?      9.1639  1.3057 ?              ?         
1 1 1 -14 -18 1  o 8.7414  1.3008 0.9577  0.2123  1.1698  0.2584  0.5170  0.3724  10.636  1.2148 6.8467  2.3007 3.789408       2.601686  
1 1 1 -14 -18 2  o 4.5390  1.2479 0.1378  0.1731  0.2610  0.2037  -0.1824 0.3284  5.0805  1.7016 3.9975  1.8259 1.082927       2.495878  
1 1 1 -14 -18 3  o 22.806  1.0950 5.4166  0.4986  5.7387  0.7026  5.0900  0.7076  23.520  1.4937 22.092  1.6016 1.428600       2.190012  
1 1 1 -14 -18 4  o 5.4647  2.1017 0.0000  0.0000  ?       ?       0.2365  0.3245  ?       ?      5.4647  2.1017 ?              ?         
1 1 1 -14 -18 5  o 4.5108  1.9080 0.0000  0.0000  ?       ?       0.0437  0.2971  ?       ?      4.5108  1.9080 ?              ?         
1 1 1 -14 -18 6  o 12.757  0.8942 1.6484  0.2282  1.6484  0.2282  ?       ?       12.757  0.8942 ?       ?      ?              ?         
1 1 1 -14 -18 7  o 3.8562  1.8901 -0.8947 0.4943  -0.8947 0.4943  ?       ?       3.8562  1.8901 ?       ?      ?              ?         
1 1 1 -14 -18 8  o 16.501  0.6768 2.7633  0.2230  2.7876  0.3078  2.7364  0.3236  16.585  0.9281 16.418  0.9854 0.1668568      1.353682  
1 1 1 -14 -18 9  o 16.132  0.6597 2.5464  0.2076  2.2521  0.2610  3.0538  0.3427  14.919  0.8747 17.344  0.9878 -2.425645      1.319463  
1 1 1 -14 -18 10 f 16.171  1.0163 0.0000  0.0000  ?       ?       2.6569  0.3287  ?       ?      16.171  1.0163 ?              ?         
1 1 1 -14 -18 12 f 8.5985  1.2416 0.0000  0.0000  ?       ?       0.7575  0.2135  ?       ?      8.5985  1.2416 ?              ?         
1 1 1 -14 -18 13 o 10.308  0.7260 1.0900  0.1462  1.1282  0.1896  1.0340  0.2296  10.553  0.8983 10.064  1.1408 0.4895649      1.452035  
1 1 1 -14 -18 14 o 14.653  1.0122 0.0000  0.0000  ?       ?       2.1828  0.2966  ?       ?      14.653  1.0122 ?              ?         
1 1 1 -14 -18 16 o 15.517  0.6769 2.4372  0.2097  2.3015  0.2865  2.5937  0.3077  15.054  0.9517 15.979  0.9627 -0.9241667     1.353727  
1 1 1 -14 -18 17 o 5.5996  0.9873 0.3553  0.1273  0.5353  0.1632  0.0761  0.2033  7.2258  1.1296 3.9734  1.6197 3.252446       1.974698  
1 1 1 -14 -18 18 o 17.825  1.4501 3.2862  0.4995  4.7721  0.8229  2.4195  0.6285  20.884  1.9702 14.765  2.1283 6.119251       2.900242  
1 1 1 -14 -18 19 o 12.667  1.6140 1.4781  0.4065  3.8629  0.7322  0.4151  0.4888  18.743  1.9531 6.5899  2.5702 12.15332       3.228062  
1 1 1 -14 -18 20 o 3.0527  0.9718 -0.0809 0.1279  0.0073  0.1614  -0.2304 0.2100  3.2426  1.3900 2.8628  1.3584 0.3798122      1.943547  
1 1 1 -14 -18 21 o 6.5389  0.9289 0.3654  0.1369  0.0167  0.1717  0.9725  0.2266  3.3917  1.4433 9.6862  1.1696 -6.294532      1.857711  
1 1 1 -14 -18 22 o 4.6853  1.5243 0.2322  0.1635  0.2322  0.1635  ?       ?       4.6853  1.5243 ?       ?      ?              ?         
1 1 1 -14 -18 23 o 12.998  0.9648 1.7422  0.2508  1.7422  0.2508  ?       ?       12.998  0.9648 ?       ?      ?              ?         
1 1 1 -14 -18 24 o 6.9113  1.1406 0.5517  0.1537  0.6072  0.1994  0.4704  0.2412  7.4383  1.3916 6.3843  1.8075 1.054034       2.281146  
1 1 1 -14 -18 25 o 4.0654  1.1001 0.0135  0.1320  -0.1369 0.1595  0.3406  0.2352  2.6145  1.2240 5.5164  1.8283 -2.901901      2.200165  
1 1 1 -14 -18 26 o 2.1653  1.0696 -0.3568 0.1699  -0.3568 0.1699  ?       ?       2.1653  1.0696 ?       ?      ?              ?         
1 1 1 -14 -18 27 o 5.8562  1.7424 0.0000  0.0000  ?       ?       0.3961  0.2190  ?       ?      5.8562  1.7424 ?              ?         
1 1 1 -14 -18 28 o 7.3889  0.9890 0.6266  0.1386  0.6878  0.1795  0.5361  0.2181  8.0335  1.1170 6.7443  1.6323 1.289115       1.977921  
1 1 1 -14 -17 1  o 3.8199  0.9581 -0.0497 0.1383  0.3074  0.1740  -0.6617 0.2277  5.3720  1.5396 2.2677  1.1408 3.104303       1.916208  
1 1 1 -14 -17 2  o 12.121  0.7159 1.4821  0.1718  1.4206  0.2257  1.5671  0.2651  11.835  0.9534 12.408  1.0682 -0.5729122     1.431837  
1 1 1 -14 -17 3  o 10.055  0.7654 0.9887  0.1481  0.8937  0.1823  1.1727  0.2538  9.3897  0.9707 10.721  1.1837 -1.331089      1.530827  
1 1 1 -14 -17 4  f 12.829  0.6892 1.4101  0.1626  0.9904  0.1910  2.5186  0.3103  9.8901  0.9654 15.768  0.9839 -5.878023      1.378440  
1 1 1 -14 -17 5  o 16.597  0.6789 2.7774  0.2249  3.0394  0.3278  2.5445  0.3091  17.336  0.9453 15.857  0.9746 1.479692       1.357738  
1 1 1 -14 -17 6  o 10.873  0.6746 1.1605  0.1437  1.0324  0.1824  1.3702  0.2335  10.111  0.9020 11.635  1.0032 -1.523969      1.349129  
1 1 1 -14 -17 7  f 9.4210  1.1492 0.0000  0.0000  ?       ?       0.9011  0.2165  ?       ?      9.4210  1.1492 ?              ?         
1 1 1 -14 -17 8  o 12.814  0.8973 1.6569  0.2300  1.6569  0.2300  ?       ?       12.814  0.8973 ?       ?      ?              ?         
1 1 1 -14 -17 9  o 15.569  1.0468 2.4534  0.3259  2.4534  0.3259  ?       ?       15.569  1.0468 ?       ?      ?              ?         
1 1 1 -14 -17 10 o 19.613  0.9159 3.7791  0.3520  4.6608  0.5723  3.2425  0.4465  21.375  1.3386 17.851  1.2505 3.524269       1.831840  
1 1 1 -14 -17 11 o 10.993  0.7329 0.9817  0.1411  0.7566  0.1593  1.8032  0.3042  8.6565  0.9199 13.329  1.1413 -4.672465      1.465845  
1 1 1 -14 -17 12 o 16.107  0.7057 2.6223  0.2270  2.8319  0.3266  2.4263  0.3158  16.734  0.9758 15.481  1.0199 1.252910       1.411474  
1 1 1 -14 -17 15 o 18.906  0.7587 3.6219  0.2861  3.7806  0.4234  3.4884  0.3882  19.278  1.0982 18.533  1.0473 0.7457771      1.517466  
1 1 1 -14 -17 16 o 5.9983  0.9830 0.3968  0.1251  0.5801  0.1689  0.1744  0.1861  7.5437  1.1195 4.4529  1.6160 3.090852       1.965917  
1 1 1 -14 -17 17 o 17.552  1.1091 3.1418  0.3893  3.1418  0.3893  ?       ?       17.552  1.1091 ?       ?      ?              ?         
1 1 1 -14 -17 18 o 10.176  0.7179 1.0504  0.1417  1.0425  0.1795  1.0634  0.2309  10.146  0.8845 10.207  1.1310 -0.6036186E-01 1.435779  
1 1 1 -14 -17 19 o 6.4166  0.9416 0.3894  0.1185  0.2232  0.1478  0.6896  0.1986  4.6365  1.4419 8.1967  1.2114 -3.560167      1.883197  
1 1 1 -14 -17 20 o 14.839  0.9757 2.2509  0.2896  2.2509  0.2896  ?       ?       14.839  0.9757 ?       ?      ?              ?         
1 1 1 -14 -17 21 o 11.997  1.9336 1.8090  0.4624  1.4207  0.7151  2.0880  0.6061  10.402  3.1597 13.592  2.2298 -3.189788      3.867261  
1 1 1 -14 -17 22 o 2.3760  0.8230 -0.3303 0.1290  -0.3025 0.1664  -0.3721 0.2044  2.2594  1.1048 2.4926  1.2201 -0.2332482     1.645952  
1 1 1 -14 -17 23 o 10.505  0.7635 1.1337  0.1575  1.1101  0.2032  1.1692  0.2491  10.399  0.9771 10.612  1.1735 -0.2129583     1.527073  
1 1 1 -14 -17 24 o 3.7791  1.0955 0.0764  0.1274  0.0799  0.1574  0.0696  0.2168  3.5919  1.4404 3.9662  1.6510 -0.3742614     2.191040  
1 1 1 -14 -17 25 o 5.8706  1.7637 0.0000  0.0000  ?       ?       0.3906  0.2236  ?       ?      5.8706  1.7637 ?              ?         
1 1 1 -14 -17 26 o 6.5808  0.9693 0.3303  0.1471  -0.0136 0.1793  1.0391  0.2574  3.2803  1.4360 9.8813  1.3023 -6.601082      1.938581  
1 1 1 -14 -17 27 o 6.4897  1.7005 0.0000  0.0000  ?       ?       0.4888  0.2234  ?       ?      6.4897  1.7005 ?              ?         
1 1 1 -14 -17 28 o 2.5941  1.2530 -0.2753 0.1963  -0.2753 0.1963  ?       ?       2.5941  1.2530 ?       ?      ?              ?         
1 1 1 -14 -17 29 o 3.1505  1.3985 -0.0271 0.1767  -0.0271 0.1767  ?       ?       3.1505  1.3985 ?       ?      ?              ?         
1 1 1 -14 -16 1  o 6.1079  1.2794 0.1636  0.2598  -0.8955 0.4149  0.8463  0.3331  3.3815  1.6707 8.8343  1.9382 -5.452827      2.558872  
1 1 1 -14 -16 2  o 22.842  1.1853 4.7242  0.5051  3.6120  0.5974  7.5104  0.9456  18.740  1.5940 26.944  1.7547 -8.203793      2.370565  
1 1 1 -14 -16 3  o 15.439  1.0858 2.4325  0.3327  2.5043  0.5054  2.3776  0.4420  15.619  1.6178 15.258  1.4485 0.3610344      2.171501  
1 1 1 -14 -16 5  o 26.060  0.8420 6.8041  0.4354  6.2827  0.5736  7.5130  0.6689  24.907  1.1514 27.213  1.2289 -2.305801      1.684063  
1 1 1 -14 -16 6  o 3.8993  1.4386 0.1233  0.1480  0.1233  0.1480  ?       ?       3.8993  1.4386 ?       ?      ?              ?         
1 1 1 -14 -16 7  o 3.3196  1.3470 0.0465  0.1400  0.0465  0.1400  ?       ?       3.3196  1.3470 ?       ?      ?              ?         
1 1 1 -14 -16 8  o 11.987  0.6341 1.4578  0.1499  1.5228  0.1990  1.3727  0.2279  12.305  0.8088 11.668  0.9767 0.6369905      1.268133  
1 1 1 -14 -16 9  o 13.957  0.7267 1.9973  0.1986  2.1586  0.2624  1.7814  0.3038  14.642  0.8962 13.273  1.1443 1.369167       1.453498  
1 1 1 -14 -16 10 o 12.282  0.6419 1.5332  0.1562  1.6938  0.2151  1.3542  0.2272  12.976  0.8290 11.589  0.9802 1.387262       1.283766  
1 1 1 -14 -16 11 o 14.994  0.8722 2.2636  0.2616  2.2636  0.2616  ?       ?       14.994  0.8722 ?       ?      ?              ?         
1 1 1 -14 -16 12 o 23.852  0.8289 5.7191  0.3939  5.2384  0.5301  6.3114  0.5885  22.743  1.1655 24.960  1.1788 -2.217255      1.657730  
1 1 1 -14 -16 13 o 22.505  1.0047 5.1147  0.4495  5.6144  0.6825  4.7318  0.5974  23.456  1.4549 21.553  1.3859 1.902447       2.009390  
1 1 1 -14 -16 14 o 9.3808  0.8903 0.9315  0.1492  1.4256  0.2186  0.5013  0.2040  11.891  0.9194 6.8709  1.5250 5.019625       1.780667  
1 1 1 -14 -16 15 o 5.4622  0.8014 0.3064  0.1179  0.6754  0.1561  -0.1834 0.1798  8.1793  0.9541 2.7451  1.2878 5.434223       1.602709  
1 1 1 -14 -16 16 o 11.352  0.6847 1.3177  0.1536  1.4646  0.2105  1.1502  0.2248  12.049  0.8736 10.656  1.0547 1.392579       1.369480  
1 1 1 -14 -16 17 o 23.415  0.8398 5.5672  0.3927  5.9493  0.5728  5.2281  0.5395  24.172  1.1848 22.658  1.1905 1.514380       1.679567  
1 1 1 -14 -16 18 o 9.5344  0.8037 0.9041  0.1371  1.5106  0.2163  0.4967  0.1772  12.221  0.8848 6.8480  1.3419 5.372884       1.607300  
1 1 1 -14 -16 19 o 6.7595  1.4404 0.0000  0.0000  ?       ?       0.4891  0.1890  ?       ?      6.7595  1.4404 ?              ?         
1 1 1 -14 -16 22 o 2.9912  0.9501 -0.1507 0.1260  -0.3157 0.1697  0.0516  0.1880  2.2731  1.1125 3.7093  1.5404 -1.436217      1.900145  
1 1 1 -14 -16 23 o 13.140  1.9790 2.3273  0.5359  1.1351  0.7992  3.3014  0.7224  9.1769  3.3475 17.104  2.1118 -7.927186      3.957935  
1 1 1 -14 -16 25 o 6.6216  1.0063 0.4224  0.1411  0.1471  0.1793  0.8696  0.2286  4.1496  1.5720 9.0936  1.2567 -4.944068      2.012619  
1 1 1 -14 -16 26 o 5.4178  1.1416 0.3163  0.1330  0.2479  0.1750  0.4099  0.2047  4.8139  1.5769 6.0216  1.6512 -1.207704      2.283260  
1 1 1 -14 -16 27 o 4.4074  1.1347 0.1423  0.1312  0.0392  0.1637  0.3276  0.2194  3.3978  1.4258 5.4170  1.7657 -2.019230      2.269497  
1 1 1 -14 -16 28 o 7.3982  1.4665 0.6128  0.2093  0.6128  0.2093  ?       ?       7.3982  1.4665 ?       ?      ?              ?         
1 1 1 -14 -16 29 o 3.9178  1.1154 0.1046  0.1337  0.1279  0.1739  0.0708  0.2093  3.9570  1.5349 3.8787  1.6189 0.7835603E-01  2.230876  
1 1 1 -14 -16 30 f 3.6642  1.0297 0.0116  0.1385  0.2394  0.1813  -0.3081 0.2148  4.6644  1.6044 2.6640  1.2912 2.000410       2.059451  
1 1 1 -14 -15 1  o 12.560  0.6759 1.5853  0.1667  1.5608  0.2154  1.6221  0.2632  12.448  0.8652 12.671  1.0387 -0.2223101     1.351799  
1 1 1 -14 -15 2  o 18.459  0.6943 3.2675  0.2489  2.7678  0.3099  4.1756  0.4177  16.575  0.9349 20.343  1.0267 -3.767967      1.388575  
1 1 1 -14 -15 3  o 26.627  0.8522 7.1479  0.4527  6.8511  0.6149  7.4991  0.6690  26.031  1.1811 27.222  1.2287 -1.190937      1.704345  
1 1 1 -14 -15 4  o 18.461  0.6779 3.3792  0.2478  3.0676  0.3238  3.8198  0.3850  17.455  0.9276 19.468  0.9889 -2.013842      1.355869  
1 1 1 -14 -15 5  o 27.943  0.8833 7.8947  0.4931  8.1092  0.7182  7.7035  0.6781  28.296  1.2691 27.590  1.2289 0.7060890      1.766541  
1 1 1 -14 -15 6  o 9.1256  1.2905 1.2474  0.2164  0.0916  0.4560  1.5834  0.2459  5.7135  2.3875 12.538  0.9805 -6.824285      2.581012  
1 1 1 -14 -15 7  o 23.023  1.2207 5.0766  0.5440  4.0162  0.6759  7.0263  0.9165  19.830  1.7043 26.215  1.7481 -6.384710      2.441370  
1 1 1 -14 -15 8  o 7.3874  1.3854 0.3582  0.3090  -0.7071 0.4591  1.2400  0.4178  3.9554  1.9115 10.819  2.0059 -6.863940      2.770783  
1 1 1 -14 -15 9  o 10.335  1.6659 1.0650  0.3273  1.5329  0.5586  0.8205  0.4038  11.936  2.4244 8.7349  2.2852 3.201035       3.331706  
1 1 1 -14 -15 10 o 13.961  0.9325 0.0000  0.0000  ?       ?       1.9615  0.2604  ?       ?      13.961  0.9325 ?              ?         
1 1 1 -14 -15 11 o 15.722  0.6558 2.4674  0.2051  2.2984  0.2733  2.6852  0.3103  15.114  0.9042 16.331  0.9500 -1.217144      1.311544  
1 1 1 -14 -15 12 o 16.305  0.6563 2.6667  0.2129  2.5855  0.2852  2.7691  0.3201  16.029  0.8895 16.580  0.9653 -0.5502644     1.312627  
1 1 1 -14 -15 13 o 23.795  0.8124 5.7224  0.3866  5.6683  0.5473  5.7763  0.5463  23.682  1.1555 23.909  1.1423 -0.2273445     1.624870  
1 1 1 -14 -15 14 o 21.148  0.7831 4.4477  0.3287  5.1226  0.5036  3.9473  0.4337  22.522  1.1181 19.774  1.0967 2.748096       1.566218  
1 1 1 -14 -15 15 o 12.676  0.9151 0.0000  0.0000  ?       ?       1.6182  0.2320  ?       ?      12.676  0.9151 ?              ?         
1 1 1 -14 -15 16 o 10.438  0.7123 1.1121  0.1466  1.1884  0.1958  1.0149  0.2210  10.860  0.9015 10.017  1.1030 0.8428068      1.424599  
1 1 1 -14 -15 17 o 15.663  0.7580 2.4416  0.2342  2.2574  0.3029  2.7156  0.3694  14.949  1.0130 16.377  1.1279 -1.427698      1.515998  
1 1 1 -14 -15 19 o 9.8866  0.9320 0.9884  0.1843  0.9884  0.1843  ?       ?       9.8866  0.9320 ?       ?      ?              ?         
1 1 1 -14 -15 20 f 6.2476  1.2210 0.4119  0.1471  0.4119  0.1471  ?       ?       6.2476  1.2210 ?       ?      ?              ?         
1 1 1 -14 -15 21 o 14.172  1.0453 0.0000  0.0000  ?       ?       2.0439  0.2963  ?       ?      14.172  1.0453 ?              ?         
1 1 1 -14 -15 23 o 14.135  0.7052 1.9893  0.1964  2.5358  0.3058  1.6056  0.2562  15.751  0.9706 12.519  1.0232 3.232564       1.410320  
1 1 1 -14 -15 24 o 7.1987  0.9966 0.5717  0.1445  0.9742  0.2103  0.2119  0.1989  9.7148  1.0826 4.6827  1.6736 5.032127       1.993218  
1 1 1 -14 -15 25 f 14.556  1.9797 2.4960  0.5588  3.3183  0.8826  1.9460  0.7219  16.723  2.6389 12.388  2.9516 4.335118       3.959305  
1 1 1 -14 -15 26 o 9.9340  1.1630 0.0000  0.0000  ?       ?       1.0302  0.2311  ?       ?      9.9340  1.1630 ?              ?         
1 1 1 -14 -15 27 o 7.7754  0.9258 0.6186  0.1378  0.4892  0.1750  0.8294  0.2235  6.6822  1.3569 8.8685  1.2598 -2.186249      1.851588  
1 1 1 -14 -15 28 o 3.6825  1.5761 0.0000  0.0000  ?       ?       0.0279  0.2068  ?       ?      3.6825  1.5761 ?              ?         
1 1 1 -14 -15 29 o 3.5187  1.0294 -0.0259 0.1403  0.1900  0.1831  -0.3329 0.2183  4.3760  1.6015 2.6614  1.2936 1.714551       2.058729  
1 1 1 -14 -15 30 o 4.8663  1.5409 0.2646  0.1678  0.2646  0.1678  ?       ?       4.8663  1.5409 ?       ?      ?              ?         
1 1 1 -14 -15 31 o 5.1701  1.0114 0.1403  0.1396  -0.1551 0.1735  0.6837  0.2353  2.6671  1.2542 7.6732  1.5871 -5.006141      2.022848  
1 1 1 -14 -14 1  o 20.795  0.7334 4.3282  0.3037  4.0117  0.4071  4.7254  0.4561  19.947  1.0205 21.643  1.0536 -1.695934      1.466822  
1 1 1 -14 -14 2  o 14.789  0.6390 2.1846  0.1878  2.5565  0.2774  1.8696  0.2553  15.946  0.8698 13.631  0.9365 2.315108       1.278058  
1 1 1 -14 -14 3  o 34.813  1.0701 12.289  0.7444  11.931  1.0272  12.684  1.0803  34.286  1.4980 35.341  1.5285 -1.054848      2.140166  
1 1 1 -14 -14 4  o 12.952  0.8360 1.6854  0.2166  1.6854  0.2166  ?       ?       12.952  0.8360 ?       ?      ?              ?         
1 1 1 -14 -14 5  o 11.501  0.5983 1.2269  0.1314  1.0028  0.1595  1.7008  0.2320  9.9934  0.7980 13.008  0.8916 -3.014189      1.196586  
1 1 1 -14 -14 6  o 17.081  0.6539 2.9109  0.2225  2.6738  0.2989  3.2056  0.3332  16.308  0.9163 17.854  0.9331 -1.546373      1.307811  
1 1 1 -14 -14 7  o 21.256  0.7334 4.5481  0.3117  4.6031  0.4448  4.4949  0.4370  21.382  1.0402 21.130  1.0341 0.2519798      1.466779  
1 1 1 -14 -14 8  o 11.457  0.9305 0.0000  0.0000  ?       ?       1.3198  0.2132  ?       ?      11.457  0.9305 ?              ?         
1 1 1 -14 -14 9  o 10.695  0.6218 1.0520  0.1271  0.8127  0.1550  1.5444  0.2223  8.9942  0.8616 12.396  0.8967 -3.402117      1.243547  
1 1 1 -14 -14 10 o 22.437  0.7694 5.0709  0.3445  5.0894  0.5044  5.0547  0.4717  22.470  1.1224 22.404  1.0526 0.6588364E-01  1.538734  
1 1 1 -14 -14 11 o 19.693  0.7443 3.8402  0.2899  4.3473  0.4529  3.4882  0.3773  20.771  1.0902 18.615  1.0135 2.155613       1.488580  
1 1 1 -14 -14 12 o 13.013  1.5433 1.7606  0.3853  1.8282  0.6077  1.7152  0.4984  13.086  2.4124 12.940  1.9256 0.1454096      3.086686  
1 1 1 -14 -14 13 o 7.3433  1.8979 0.3779  0.3696  0.7923  0.5933  0.1151  0.4725  8.7930  2.9039 5.8936  2.4444 2.899427       3.795754  
1 1 1 -14 -14 14 o 18.027  0.9467 3.2693  0.3413  3.2693  0.3413  ?       ?       18.027  0.9467 ?       ?      ?              ?         
1 1 1 -14 -14 15 o 14.823  0.9326 0.0000  0.0000  ?       ?       2.2114  0.2765  ?       ?      14.823  0.9326 ?              ?         
1 1 1 -14 -14 16 o 11.832  0.6213 1.4038  0.1464  1.3601  0.1966  1.4581  0.2192  11.629  0.8455 12.035  0.9105 -0.4062071     1.242513  
1 1 1 -14 -14 17 o 14.750  0.6542 2.1904  0.1927  2.0255  0.2699  2.3616  0.2751  14.181  0.9518 15.318  0.8980 -1.137338      1.308499  
1 1 1 -14 -14 18 o 7.0683  0.8599 0.4493  0.1121  0.2554  0.1362  0.8565  0.1974  4.9313  1.3446 9.2053  1.0721 -4.274015      1.719742  
1 1 1 -14 -14 19 o 10.555  0.7512 0.9626  0.1466  0.6770  0.1730  1.6902  0.2761  8.1827  1.0570 12.928  1.0678 -4.745344      1.502422  
1 1 1 -14 -14 21 o 11.864  0.7194 1.3172  0.1635  2.0197  0.2761  0.9378  0.2029  14.118  0.9777 9.6099  1.0557 4.508356       1.438885  
1 1 1 -14 -14 22 f 25.404  0.9958 6.7186  0.4981  6.2550  0.7578  7.0714  0.6610  24.546  1.5436 26.261  1.2584 -1.714952      1.991594  
1 1 1 -14 -14 23 o 4.0379  1.6147 0.0000  0.0000  ?       ?       0.0938  0.1970  ?       ?      4.0379  1.6147 ?              ?         
1 1 1 -14 -14 24 o 8.6473  0.9259 0.8036  0.1519  0.9640  0.2094  0.6257  0.2206  9.6917  1.0805 7.6029  1.5040 2.088758       1.851878  
1 1 1 -14 -14 26 o 9.3883  1.8046 0.6420  0.1903  1.7814  0.8092  0.5753  0.1958  11.483  3.3299 7.2933  1.3920 4.190072       3.609107  
1 1 1 -14 -14 27 o 10.333  1.6865 1.0996  0.2313  1.0429  0.2444  1.5861  0.7161  9.9674  1.2260 10.698  3.1423 -0.7306795     3.372950  
1 1 1 -14 -14 28 o 4.5218  1.0822 0.1370  0.1342  -0.0578 0.1765  0.4035  0.2064  3.0790  1.3809 5.9646  1.6667 -2.885636      2.164403  
1 1 1 -14 -14 29 o 7.6575  0.9862 0.6218  0.1456  0.4506  0.1912  0.8575  0.2244  6.3192  1.5278 8.9958  1.2474 -2.676689      1.972364  
1 1 1 -14 -14 30 o 4.5563  0.9876 0.0718  0.1539  0.5077  0.2017  -0.5347 0.2379  6.6412  1.5462 2.4714  1.2292 4.169760       1.975234  
1 1 1 -14 -14 31 o 8.3705  1.0408 0.8203  0.1641  1.0140  0.2224  0.5891  0.2430  9.7362  1.1423 7.0047  1.7402 2.731495       2.081564  
1 1 1 -14 -13 1  o 12.191  0.6212 1.3444  0.1435  1.0269  0.1729  2.0479  0.2573  10.110  0.8549 14.273  0.9015 -4.163216      1.242374  
1 1 1 -14 -13 2  o 10.578  0.6690 1.1448  0.1386  1.2513  0.1841  1.0055  0.2106  11.163  0.8245 9.9938  1.0538 1.168954       1.338010  
1 1 1 -14 -13 3  o 23.293  0.7698 5.4558  0.3584  5.2735  0.4986  5.6507  0.5156  22.891  1.0891 23.695  1.0881 -0.8047409     1.539523  
1 1 1 -14 -13 4  o 17.188  0.6534 2.9629  0.2244  3.0448  0.3267  2.8899  0.3087  17.411  0.9381 16.965  0.9099 0.4465218      1.306879  
1 1 1 -14 -13 5  o 12.005  0.9253 0.0000  0.0000  ?       ?       1.4471  0.2222  ?       ?      12.005  0.9253 ?              ?         
1 1 1 -14 -13 7  o 26.344  1.1817 0.0000  0.0000  ?       ?       6.9865  0.6226  ?       ?      26.344  1.1817 ?              ?         
1 1 1 -14 -13 8  o 21.848  1.0190 4.8540  0.4078  4.9053  0.4887  4.7366  0.7398  22.083  1.1065 21.613  1.7115 0.4702721      2.038058  
1 1 1 -14 -13 9  o 14.891  0.6256 2.1998  0.1850  2.0164  0.2445  2.4455  0.2830  14.175  0.8624 15.608  0.9065 -1.432761      1.251208  
1 1 1 -14 -13 10 o 23.419  0.7833 5.4608  0.3642  5.9659  0.5576  5.0850  0.4809  24.349  1.1450 22.488  1.0693 1.860445       1.566637  
1 1 1 -14 -13 11 o 4.1865  1.4378 0.0000  0.0000  ?       ?       0.1614  0.1455  ?       ?      4.1865  1.4378 ?              ?         
1 1 1 -14 -13 12 o 18.789  0.6954 3.5407  0.2611  3.7289  0.3784  3.3698  0.3606  19.265  0.9821 18.313  0.9846 0.9513779      1.390725  
1 1 1 -14 -13 13 o 12.889  0.8908 0.0000  0.0000  ?       ?       1.6683  0.2296  ?       ?      12.889  0.8908 ?              ?         
1 1 1 -14 -13 14 o 30.916  0.9976 9.6585  0.6163  9.2809  0.8513  10.074  0.8935  30.284  1.4055 31.549  1.4160 -1.265238      1.995114  
1 1 1 -14 -13 15 o 12.488  1.8037 1.6749  0.4184  1.5926  0.7251  1.7160  0.5123  12.040  3.0152 12.936  1.9802 -0.8961916     3.607317  
1 1 1 -14 -13 16 o 26.667  0.8858 7.1751  0.4721  6.9110  0.6529  7.4645  0.6834  26.154  1.2481 27.179  1.2573 -1.025244      1.771590  
1 1 1 -14 -13 17 o 20.289  0.7423 4.1063  0.2997  3.6876  0.4007  4.6374  0.4513  19.128  1.0475 21.450  1.0520 -2.321577      1.484578  
1 1 1 -14 -13 18 o 9.5506  0.6859 0.8144  0.1228  0.5432  0.1488  1.3927  0.2174  7.3402  1.0139 11.761  0.9241 -4.420707      1.371825  
1 1 1 -14 -13 19 o 36.042  1.1440 13.269  0.8245  13.003  1.1562  13.544  1.1762  35.674  1.6205 36.411  1.6152 -0.7368660     2.287987  
1 1 1 -14 -13 20 o 24.346  1.3100 6.0260  0.6379  6.0260  0.6379  ?       ?       24.346  1.3100 ?       ?      ?              ?         
1 1 1 -14 -13 21 o 30.938  1.3590 9.9548  0.8406  10.125  1.2070  9.7944  1.1715  31.186  1.9351 30.689  1.9086 0.4971886      2.717934  
1 1 1 -14 -13 22 o 8.6488  1.0859 0.0000  0.0000  ?       ?       0.7598  0.1878  ?       ?      8.6488  1.0859 ?              ?         
1 1 1 -14 -13 23 o 9.0167  0.9084 0.8174  0.1486  0.4552  0.1926  1.3502  0.2336  6.5072  1.5080 11.526  1.0133 -5.019103      1.816839  
1 1 1 -14 -13 24 o 4.5874  0.9738 0.0660  0.1439  0.4780  0.1963  -0.4122 0.2115  6.6646  1.5081 2.5103  1.2323 4.154340       1.947509  
1 1 1 -14 -13 26 o 10.673  1.1730 0.0000  0.0000  ?       ?       1.1836  0.2504  ?       ?      10.673  1.1730 ?              ?         
1 1 1 -14 -13 27 o 5.6113  1.7845 0.3430  0.2249  0.3430  0.2249  ?       ?       5.6113  1.7845 ?       ?      ?              ?         
1 1 1 -14 -13 28 o 8.8512  1.9839 0.9532  0.5506  -0.7347 0.9141  1.9145  0.6898  5.6340  2.7171 12.068  2.8915 -6.434226      3.967801  
1 1 1 -14 -13 29 o 10.064  1.2573 1.0718  0.2531  1.0718  0.2531  ?       ?       10.064  1.2573 ?       ?      ?              ?         
1 1 1 -14 -13 30 o 5.0561  1.7670 0.2737  0.2206  0.2737  0.2206  ?       ?       5.0561  1.7670 ?       ?      ?              ?         
1 1 1 -14 -13 31 o 6.5663  1.8513 0.0000  0.0000  ?       ?       0.5091  0.2536  ?       ?      6.5663  1.8513 ?              ?         
1 1 1 -14 -13 32 o 4.5919  1.7017 0.2173  0.2075  0.2173  0.2075  ?       ?       4.5919  1.7017 ?       ?      ?              ?         
1 1 1 -14 -12 1  o 5.7902  0.9672 0.3524  0.1078  0.3577  0.1365  0.3436  0.1757  5.8534  1.2068 5.7271  1.5117 0.1262331      1.934336  
1 1 1 -14 -12 2  f 13.283  0.6731 1.7643  0.1784  1.8951  0.2632  1.6530  0.2427  13.737  0.9579 12.830  0.9459 0.9069996      1.346257  
1 1 1 -14 -12 3  o 39.143  1.6764 15.704  1.3124  15.700  1.8508  15.708  1.8613  39.141  2.3643 39.145  2.3774 -0.4791260E-02 3.352844  
1 1 1 -14 -12 4  o 14.569  0.7192 2.1270  0.2081  2.0928  0.2774  2.1711  0.3148  14.439  0.9605 14.700  1.0708 -0.2607212     1.438451  
1 1 1 -14 -12 5  f 22.756  1.4175 0.0000  0.0000  ?       ?       5.2191  0.6451  ?       ?      22.756  1.4175 ?              ?         
1 1 1 -14 -12 6  o 27.730  0.8854 7.6407  0.4868  8.4409  0.7510  7.0610  0.6392  28.961  1.2966 26.499  1.2061 2.461576       1.770825  
1 1 1 -14 -12 7  f 32.067  0.9979 10.331  0.6388  9.9097  0.8716  10.819  0.9389  31.367  1.3894 32.767  1.4327 -1.399990      1.995765  
1 1 1 -14 -12 8  o 11.867  0.6486 1.4349  0.1515  1.6493  0.2082  1.1940  0.2207  12.827  0.8117 10.906  1.0120 1.920144       1.297291  
1 1 1 -14 -12 10 o 11.591  0.8294 1.3471  0.1923  1.3471  0.1923  ?       ?       11.591  0.8294 ?       ?      ?              ?         
1 1 1 -14 -12 11 o 5.3323  0.9252 0.2855  0.0978  0.2173  0.1267  0.3858  0.1537  4.5910  1.3135 6.0736  1.3032 -1.482574      1.850318  
1 1 1 -14 -12 12 o 38.542  1.1928 14.948  0.9160  14.067  1.2322  16.036  1.3695  37.289  1.6523 39.794  1.7207 -2.505100      2.385535  
1 1 1 -14 -12 13 o 29.725  0.9541 8.8871  0.5664  8.5140  0.7750  9.3148  0.8297  29.060  1.3334 30.390  1.3651 -1.330027      1.908290  
1 1 1 -14 -12 14 o 41.665  1.2801 17.618  1.0662  17.157  1.4811  18.115  1.5362  41.103  1.8017 42.228  1.8189 -1.125282      2.560129  
1 1 1 -14 -12 15 o 19.883  0.7480 3.9744  0.2972  3.7485  0.4165  4.2086  0.4242  19.306  1.0787 20.461  1.0366 -1.154860      1.496006  
1 1 1 -14 -12 16 o 14.371  0.6555 1.9471  0.1824  1.5434  0.2268  2.6863  0.3069  12.393  0.9151 16.349  0.9387 -3.955091      1.310940  
1 1 1 -14 -12 17 o 8.7873  1.6425 0.5154  0.4463  -1.1706 0.6821  1.7782  0.5902  4.6602  2.2704 12.915  2.3740 -8.254368      3.284902  
1 1 1 -14 -12 18 o 52.430  1.6255 28.447  1.7038  28.849  2.4523  28.072  2.3689  52.768  2.3237 52.091  2.2738 0.6766663      3.251092  
1 1 1 -14 -12 19 o 36.056  1.1591 13.199  0.8321  14.014  1.2495  12.549  1.1155  37.030  1.6872 35.082  1.5898 1.947498       2.318218  
1 1 1 -14 -12 20 o 28.225  1.3148 0.0000  0.0000  ?       ?       8.0757  0.7422  ?       ?      28.225  1.3148 ?              ?         
1 1 1 -14 -12 21 o 11.375  1.0851 0.0000  0.0000  ?       ?       1.3084  0.2469  ?       ?      11.375  1.0851 ?              ?         
1 1 1 -14 -12 22 o 7.4168  1.4461 0.0000  0.0000  ?       ?       0.5805  0.2069  ?       ?      7.4168  1.4461 ?              ?         
1 1 1 -14 -12 23 o 20.586  1.3462 4.3405  0.5543  4.3405  0.5543  ?       ?       20.586  1.3462 ?       ?      ?              ?         
1 1 1 -14 -12 24 o 3.9078  1.6499 0.0000  0.0000  ?       ?       0.0285  0.2215  ?       ?      3.9078  1.6499 ?              ?         
1 1 1 -14 -12 26 o 3.7215  1.5818 0.0245  0.2058  0.0245  0.2058  ?       ?       3.7215  1.5818 ?       ?      ?              ?         
1 1 1 -14 -12 27 o 11.984  0.8173 1.4714  0.1944  1.3073  0.2571  1.6906  0.2972  11.219  1.1459 12.749  1.1655 -1.530594      1.634507  
1 1 1 -14 -12 28 o 5.2210  1.6962 0.2936  0.2024  0.2936  0.2024  ?       ?       5.2210  1.6962 ?       ?      ?              ?         
1 1 1 -14 -12 29 o 4.7056  1.6395 -1.3096 0.5677  -2.8391 0.9923  -0.5654 0.6922  4.3538  2.2117 5.0574  2.4207 -0.7035975     3.278962  
1 1 1 -14 -12 30 o 7.9018  1.0483 0.5503  0.1781  0.0675  0.2189  1.4954  0.3063  3.9447  1.6517 11.859  1.2913 -7.914217      2.096577  
1 1 1 -14 -12 31 f 3.6434  1.6486 0.0000  0.0000  ?       ?       -0.0690 0.2571  ?       ?      3.6434  1.6486 ?              ?         
1 1 1 -14 -12 32 o 4.1860  1.8048 0.0000  0.0000  ?       ?       0.0659  0.2749  ?       ?      4.1860  1.8048 ?              ?         
1 1 1 -14 -11 1  o 31.820  0.9814 10.161  0.6224  10.679  0.9272  9.7354  0.8397  32.549  1.4243 31.091  1.3504 1.458752       1.962726  
1 1 1 -14 -11 2  o 22.807  0.7618 5.2187  0.3473  5.3831  0.5004  5.0658  0.4825  23.153  1.0806 22.461  1.0742 0.6920891      1.523651  
1 1 1 -14 -11 3  f 20.259  0.7277 4.1094  0.2945  3.9123  0.4050  4.3305  0.4290  19.745  1.0256 20.773  1.0326 -1.028139      1.455381  
1 1 1 -14 -11 4  o 38.076  1.1625 14.541  0.8817  13.789  1.1842  15.476  1.3207  36.985  1.6009 39.166  1.6860 -2.180775      2.324986  
1 1 1 -14 -11 5  o 31.028  1.2559 9.4150  0.6921  10.383  1.3610  9.0772  0.8038  32.007  2.1261 30.048  1.3375 1.959343       2.511870  
1 1 1 -14 -11 6  o 28.077  0.9011 7.9157  0.5058  8.0837  0.7288  7.7597  0.7025  28.364  1.2848 27.791  1.2639 0.5721760      1.802297  
1 1 1 -14 -11 7  o 26.656  1.1385 7.1512  0.6066  7.3692  0.8770  6.9513  0.8399  27.044  1.6214 26.268  1.5986 0.7752609      2.276966  
1 1 1 -14 -11 8  o 40.474  1.7154 16.660  1.3885  16.612  1.9565  16.709  1.9710  40.416  2.4204 40.531  2.4314 -0.1145058     3.430761  
1 1 1 -14 -11 9  o 5.3707  1.3707 0.0000  0.0000  ?       ?       0.3012  0.1477  ?       ?      5.3707  1.3707 ?              ?         
1 1 1 -14 -11 10 o 14.362  0.6308 2.0104  0.1787  2.4848  0.2811  1.6889  0.2314  15.745  0.8928 12.980  0.8915 2.764310       1.261680  
1 1 1 -14 -11 11 o 36.781  1.1469 13.600  0.8424  12.935  1.1525  14.362  1.2343  35.821  1.6088 37.741  1.6352 -1.919868      2.293898  
1 1 1 -14 -11 12 o 18.309  0.6915 3.3640  0.2529  3.3414  0.3661  3.3847  0.3498  18.249  1.0030 18.370  0.9522 -0.1209183     1.382964  
1 1 1 -14 -11 13 o 55.423  1.6780 31.336  1.8597  31.575  2.6544  31.106  2.6063  55.624  2.3861 55.222  2.3598 0.4024353      3.355908  
1 1 1 -14 -11 14 o 12.374  0.9339 1.5364  0.2311  1.5364  0.2311  ?       ?       12.374  0.9339 ?       ?      ?              ?         
1 1 1 -14 -11 15 o 9.7592  0.6864 0.9474  0.1331  0.8108  0.1796  1.1138  0.1983  8.9850  0.9994 10.533  0.9411 -1.548397      1.372777  
1 1 1 -14 -11 16 o 22.029  0.7994 4.8873  0.3517  4.5773  0.4973  5.1975  0.4974  21.325  1.1659 22.733  1.0941 -1.407597      1.598835  
1 1 1 -14 -11 17 o 38.299  1.2032 14.863  0.9209  14.376  1.2721  15.399  1.3350  37.645  1.6896 38.953  1.7136 -1.308083      2.406464  
1 1 1 -14 -11 18 o 10.688  0.7635 1.1537  0.1627  1.2036  0.2247  1.0988  0.2359  10.935  1.0275 10.441  1.1295 0.4940348      1.526928  
1 1 1 -14 -11 19 o 10.887  1.9242 1.3390  0.4868  0.2846  0.7635  2.0613  0.6320  7.6478  3.1316 14.126  2.2369 -6.477925      3.848434  
1 1 1 -14 -11 21 o 21.553  1.1590 0.0000  0.0000  ?       ?       4.6949  0.4996  ?       ?      21.553  1.1590 ?              ?         
1 1 1 -14 -11 22 o 13.172  3.6889 2.0283  1.0101  2.0283  1.0101  ?       ?       13.172  3.6889 ?       ?      ?              ?         
1 1 1 -14 -11 23 o 8.2644  1.2652 0.6950  0.2091  0.6950  0.2091  ?       ?       8.2644  1.2652 ?       ?      ?              ?         
1 1 1 -14 -11 24 o 8.3836  1.1611 0.7202  0.1837  0.6047  0.2317  0.9157  0.3015  7.5110  1.5911 9.2563  1.6915 -1.745319      2.322183  
1 1 1 -14 -11 25 o 14.222  1.1107 0.0000  0.0000  ?       ?       2.0629  0.3159  ?       ?      14.222  1.1107 ?              ?         
1 1 1 -14 -11 28 o 9.3335  1.2899 0.9102  0.2408  0.9102  0.2408  ?       ?       9.3335  1.2899 ?       ?      ?              ?         
1 1 1 -14 -11 30 o 11.837  2.5788 2.2138  0.6648  2.2566  1.0948  2.1888  0.8366  11.409  3.9413 12.265  3.3268 -0.8557138     5.157678  
1 1 1 -14 -11 31 o 3.0442  1.4489 -0.2522 0.2405  -0.2522 0.2405  ?       ?       3.0442  1.4489 ?       ?      ?              ?         
1 1 1 -14 -11 32 o 2.7379  0.9516 -0.4593 0.1792  -0.4039 0.2310  -0.5430 0.2838  2.6441  1.2950 2.8317  1.3949 -0.1876094     1.903293  
1 1 1 -14 -11 33 o 5.7124  1.2148 0.3864  0.1946  0.6682  0.2404  -0.1491 0.3314  7.5523  1.6375 3.8724  1.7948 3.679928       2.429548  
1 1 1 -14 -10 1  o 18.333  1.1906 3.3379  0.4314  2.6979  0.5753  4.1598  0.6520  16.350  1.7594 20.317  1.6044 -3.967739      2.381140  
1 1 1 -14 -10 2  o 30.683  1.1917 9.7317  0.7104  8.2050  1.0884  10.865  0.9377  28.499  1.9095 32.868  1.4264 -4.369408      2.383434  
1 1 1 -14 -10 3  o 16.974  0.9210 0.0000  0.0000  ?       ?       2.8875  0.3127  ?       ?      16.974  0.9210 ?              ?         
1 1 1 -14 -10 4  f 6.0573  0.8762 0.3549  0.0976  0.3012  0.1179  0.4717  0.1739  5.3778  1.1314 6.7368  1.3381 -1.359029      1.752337  
1 1 1 -14 -10 5  o 24.751  1.1631 6.1455  0.5757  6.1455  0.5757  ?       ?       24.751  1.1631 ?       ?      ?              ?         
1 1 1 -14 -10 6  o 22.878  0.7751 5.1253  0.3500  4.5043  0.4525  6.0498  0.5522  21.196  1.0675 24.561  1.1241 -3.365080      1.550205  
1 1 1 -14 -10 7  o 36.847  1.1335 13.543  0.8308  12.622  1.1072  14.730  1.2570  35.431  1.5625 38.264  1.6426 -2.833023      2.267030  
1 1 1 -14 -10 8  o 25.385  0.8319 6.4218  0.4207  6.0005  0.5651  6.9455  0.6301  24.459  1.1552 26.312  1.1973 -1.852564      1.663747  
1 1 1 -14 -10 10 o 16.978  0.7971 2.7893  0.2643  2.4494  0.3328  3.3699  0.4349  15.629  1.0647 18.326  1.1867 -2.697063      1.594266  
1 1 1 -14 -10 11 o 27.318  1.1699 7.5082  0.6387  7.6959  0.9246  7.3369  0.8834  27.642  1.6724 26.994  1.6363 0.6483593      2.339765  
1 1 1 -14 -10 12 o 34.423  1.0737 11.697  0.7301  10.553  0.9461  13.380  1.1479  32.391  1.4604 36.455  1.5744 -4.064178      2.147461  
1 1 1 -14 -10 13 o 16.201  0.7152 2.6318  0.2312  2.6425  0.3393  2.6226  0.3158  16.230  1.0453 16.172  0.9764 0.5806351E-01  1.430386  
1 1 1 -14 -10 14 o 43.513  1.3322 18.891  1.1486  17.394  1.5050  20.980  1.7776  41.493  1.8136 45.532  1.9520 -4.039791      2.664443  
1 1 1 -14 -10 15 o 14.802  0.9815 2.1986  0.2906  2.1986  0.2906  ?       ?       14.802  0.9815 ?       ?      ?              ?         
1 1 1 -14 -10 16 o 30.973  1.0073 9.6703  0.6239  9.4388  0.8786  9.9058  0.8861  30.597  1.4357 31.349  1.4132 -0.7518654     2.014539  
1 1 1 -14 -10 17 o 23.879  0.8486 5.7362  0.4046  5.8017  0.5907  5.6784  0.5553  24.003  1.2305 23.754  1.1688 0.2484150      1.697118  
1 1 1 -14 -10 18 o 29.650  0.9918 8.8467  0.5871  8.2176  0.8058  9.5587  0.8572  28.528  1.4122 30.772  1.3928 -2.243980      1.983530  
1 1 1 -14 -10 19 o 11.616  1.1052 1.3591  0.2567  1.3591  0.2567  ?       ?       11.616  1.1052 ?       ?      ?              ?         
1 1 1 -14 -10 20 o 19.256  1.6378 4.0038  0.6016  2.9585  0.9084  4.8205  0.8030  16.800  2.7037 21.712  1.8492 -4.912291      3.275589  
1 1 1 -14 -10 21 o 12.500  0.8497 1.4994  0.2043  1.0284  0.2609  2.2471  0.3287  10.078  1.2942 14.923  1.1012 -4.845049      1.699334  
1 1 1 -14 -10 22 o 25.922  1.4737 6.8671  0.5968  7.0884  1.3764  6.8159  0.6623  25.906  2.6565 25.939  1.2766 -0.3376389E-01 2.947366  
1 1 1 -14 -10 23 f 19.590  0.8430 3.9038  0.3292  3.6460  0.4744  4.1431  0.4571  18.951  1.2516 20.230  1.1297 -1.278984      1.686077  
1 1 1 -14 -10 24 f 25.139  2.1487 0.0000  0.0000  ?       ?       6.6640  1.0803  ?       ?      25.139  2.1487 ?              ?         
1 1 1 -14 -10 25 o 10.380  1.0090 1.1071  0.2091  1.0335  0.2874  1.1900  0.3050  10.013  1.4350 10.748  1.4187 -0.7351160     2.017929  
1 1 1 -14 -10 26 o 6.9118  1.7650 0.5206  0.2449  0.5206  0.2449  ?       ?       6.9118  1.7650 ?       ?      ?              ?         
1 1 1 -14 -10 27 o 6.7226  1.0324 0.3434  0.1755  -0.1165 0.2246  1.0641  0.2812  3.3506  1.5245 10.095  1.3928 -6.743971      2.064894  
1 1 1 -14 -10 28 o 3.8548  1.1926 -0.1245 0.1865  -0.3500 0.2500  0.1582  0.2799  2.9397  1.4185 4.7700  1.9175 -1.830305      2.385200  
1 1 1 -14 -10 29 o 8.1918  1.8263 0.0000  0.0000  ?       ?       0.7604  0.2915  ?       ?      8.1918  1.8263 ?              ?         
1 1 1 -14 -10 30 o 4.6981  1.8796 0.1649  0.2671  0.1649  0.2671  ?       ?       4.6981  1.8796 ?       ?      ?              ?         
1 1 1 -14 -10 31 o 6.7372  2.1165 0.0503  0.6651  -1.6668 1.1674  0.8754  0.8092  5.4702  2.7210 8.0042  3.2426 -2.533943      4.233000  
1 1 1 -14 -10 33 o 3.8643  1.2110 -0.0821 0.2044  0.1586  0.2668  -0.4237 0.3179  4.5105  1.8499 3.2181  1.5632 1.292444       2.421939  
1 1 1 -14 -9  1  o 49.591  1.4889 24.830  1.4759  24.240  2.0456  25.471  2.1316  48.982  2.0881 50.201  2.1231 -1.219135      2.977849  
1 1 1 -14 -9  2  o 53.914  1.6144 29.314  1.7375  28.260  2.3710  30.537  2.5537  52.880  2.2419 54.948  2.3238 -2.067833      3.228893  
1 1 1 -14 -9  3  o 29.392  0.9255 8.6178  0.5422  8.0734  0.7311  9.2832  0.8083  28.368  1.2886 30.416  1.3287 -2.048197      1.850977  
1 1 1 -14 -9  4  o 22.417  1.6726 0.0000  0.0000  ?       ?       5.0513  0.7499  ?       ?      22.417  1.6726 ?              ?         
1 1 1 -14 -9  5  o 28.182  1.3576 7.9691  0.7629  8.3099  1.1319  7.6854  1.0327  28.728  1.9701 27.637  1.8683 1.090893       2.715120  
1 1 1 -14 -9  6  o 68.879  2.0611 48.044  2.8347  46.405  3.8784  49.925  4.1536  67.636  2.8671 70.121  2.9617 -2.484589      4.122132  
1 1 1 -14 -9  7  o 48.070  1.7810 23.600  1.6364  24.210  2.0495  22.525  2.7181  49.018  2.0905 47.121  2.8841 1.896839       3.562088  
1 1 1 -14 -9  8  o 82.912  2.4907 70.237  4.1302  69.945  5.8205  70.532  5.8617  82.741  3.5173 83.083  3.5276 -0.3413162     4.981497  
1 1 1 -14 -9  9  o 39.759  1.2261 15.812  0.9721  14.849  1.3151  16.973  1.4434  38.434  1.7109 41.085  1.7567 -2.650951      2.452125  
1 1 1 -14 -9  10 o 36.173  1.1210 13.103  0.8093  12.502  1.1021  13.806  1.1922  35.279  1.5621 37.068  1.6082 -1.788803      2.241934  
1 1 1 -14 -9  11 o 42.918  1.3087 18.306  1.1135  16.864  1.4615  20.301  1.7190  40.939  1.7850 44.897  1.9144 -3.957592      2.617457  
1 1 1 -14 -9  12 o 26.397  1.1453 6.8654  0.5952  6.2598  0.7647  7.7960  0.9480  24.958  1.5319 27.836  1.7028 -2.878092      2.290504  
1 1 1 -14 -9  13 o 39.605  1.6828 15.897  1.3329  15.861  1.8782  15.934  1.8919  39.562  2.3738 39.649  2.3858 -0.8777618E-01 3.365535  
1 1 1 -14 -9  14 o 11.060  1.0706 0.0000  0.0000  ?       ?       1.2270  0.2368  ?       ?      11.060  1.0706 ?              ?         
1 1 1 -14 -9  15 o 17.214  0.7560 2.9432  0.2568  3.1508  0.4025  2.8006  0.3335  17.717  1.1360 16.711  0.9980 1.006334       1.512076  
1 1 1 -14 -9  16 o 21.203  0.7940 4.5147  0.3363  4.5060  0.4874  4.5226  0.4646  21.181  1.1505 21.225  1.0946 -0.4337692E-01 1.587990  
1 1 1 -14 -9  17 o 8.1697  1.5679 0.6957  0.2470  0.6957  0.2470  ?       ?       8.1697  1.5679 ?       ?      ?              ?         
1 1 1 -14 -9  18 o 21.841  0.8191 4.7909  0.3572  4.9344  0.5236  4.6661  0.4885  22.144  1.1823 21.539  1.1341 0.6050377      1.638254  
1 1 1 -14 -9  19 o 31.664  1.0464 10.132  0.6623  10.156  0.9526  10.109  0.9216  31.696  1.5026 31.632  1.4567 0.6377792E-01  2.092818  
1 1 1 -14 -9  20 o 14.601  0.8087 2.1462  0.2352  2.4172  0.3394  1.8958  0.3262  15.491  1.0955 13.710  1.1898 1.781239       1.617325  
1 1 1 -14 -9  21 o 33.209  1.6888 10.878  1.0771  13.522  1.8637  9.5523  1.3199  35.982  2.5897 30.437  2.1683 5.544975       3.377589  
1 1 1 -14 -9  22 o 6.5939  2.0876 -0.6166 0.5167  0.4615  0.9948  -1.0149 0.6047  8.7770  3.5810 4.4109  2.1468 4.366075       4.175252  
1 1 1 -14 -9  23 o 15.513  0.8436 2.3963  0.2594  2.0275  0.3443  2.8809  0.3946  14.151  1.2165 16.876  1.1691 -2.725086      1.687212  
1 1 1 -14 -9  24 o 9.9757  1.6393 1.2533  0.2779  1.3913  0.3082  0.6544  0.6423  11.694  1.3179 8.2573  3.0020 3.436747       3.278545  
1 1 1 -14 -9  25 o 19.741  1.2079 3.9707  0.4769  3.9707  0.4769  ?       ?       19.741  1.2079 ?       ?      ?              ?         
1 1 1 -14 -9  26 o 10.984  1.1683 1.3377  0.2340  1.8403  0.3266  0.8076  0.3354  13.407  1.2180 8.5609  1.9941 4.846241       2.336600  
1 1 1 -14 -9  27 o 8.4413  1.9444 0.0000  0.0000  ?       ?       0.7874  0.3217  ?       ?      8.4413  1.9444 ?              ?         
1 1 1 -14 -9  28 o 10.056  1.1273 0.9754  0.2045  0.4519  0.2526  1.9699  0.3482  6.3587  1.8658 13.753  1.2658 -7.394577      2.254665  
1 1 1 -14 -9  29 f 6.7045  1.3712 0.5023  0.1911  0.4738  0.2460  0.5456  0.3036  6.4938  1.8211 6.9151  2.0504 -0.4213362     2.742355  
1 1 1 -14 -9  32 o 13.882  3.0080 0.0000  0.0000  ?       ?       2.7035  0.8116  ?       ?      13.882  3.0080 ?              ?         
1 1 1 -14 -9  33 o 12.806  1.3227 1.7766  0.3388  1.7766  0.3388  ?       ?       12.806  1.3227 ?       ?      ?              ?         
1 1 1 -14 -8  1  o 29.214  0.9121 8.5460  0.5324  8.2572  0.7331  8.8683  0.7744  28.693  1.2774 29.735  1.3022 -1.041193      1.824151  
1 1 1 -14 -8  2  o 40.121  1.2169 16.141  0.9752  15.525  1.3372  16.841  1.4252  39.308  1.7009 40.934  1.7408 -1.626526      2.433833  
1 1 1 -14 -8  3  o 43.357  1.3074 18.668  1.1239  17.273  1.4763  20.590  1.7333  41.462  1.7803 45.251  1.9152 -3.789177      2.614852  
1 1 1 -14 -8  4  o 63.218  2.6627 0.0000  0.0000  ?       ?       40.354  3.3666  ?       ?      63.218  2.6627 ?              ?         
1 1 1 -14 -8  5  o 31.960  0.9962 10.110  0.6314  9.2960  0.8296  11.231  0.9733  30.453  1.3622 33.467  1.4541 -3.014462      1.992442  
1 1 1 -14 -8  6  o 62.388  1.8624 39.196  2.3206  38.078  3.1835  40.463  3.3899  61.449  2.5904 63.326  2.6766 -1.877190      3.724799  
1 1 1 -14 -8  7  o 53.587  3.2746 29.101  3.5095  29.101  3.5095  ?       ?       53.587  3.2746 ?       ?      ?              ?         
1 1 1 -14 -8  8  o 111.598 4.9276 131.573 10.953  125.132 14.716  139.574 16.402  108.737 6.7667 114.459 7.1650 -5.721809      9.855200  
1 1 1 -14 -8  9  f 54.039  1.6216 29.408  1.7526  29.417  2.4799  29.398  2.4772  54.048  2.2941 54.031  2.2924 0.1724625E-01  3.243150  
1 1 1 -14 -8  10 o 83.719  2.5105 71.234  4.1976  69.040  5.7540  73.730  6.1371  82.368  3.4929 85.071  3.6071 -2.703262      5.021090  
1 1 1 -14 -8  11 o 36.324  1.1289 13.247  0.8197  13.276  1.1788  13.220  1.1407  36.360  1.6210 36.288  1.5717 0.7183075E-01  2.257831  
1 1 1 -14 -8  12 o 13.417  1.0768 0.0000  0.0000  ?       ?       1.8039  0.2889  ?       ?      13.417  1.0768 ?              ?         
1 1 1 -14 -8  13 o 13.928  0.7730 1.9344  0.2148  1.8032  0.2913  2.0905  0.3178  13.414  1.0860 14.442  1.1003 -1.028703      1.545967  
1 1 1 -14 -8  14 o 39.289  1.6773 15.545  1.3129  14.813  1.7661  16.450  1.9629  38.271  2.3073 40.306  2.4350 -2.034687      3.354512  
1 1 1 -14 -8  15 o 23.019  0.8765 5.3023  0.4029  4.9924  0.5519  5.6557  0.5894  22.301  1.2374 23.736  1.2417 -1.435019      1.752925  
1 1 1 -14 -8  16 o 32.315  1.0415 10.485  0.6717  10.816  0.9885  10.201  0.9155  32.783  1.5077 31.846  1.4374 0.9370766      2.083077  
1 1 1 -14 -8  17 o 10.267  1.0398 1.0620  0.1998  1.5286  0.3030  0.7030  0.2657  12.334  1.2282 8.2004  1.6782 4.133687       2.079613  
1 1 1 -14 -8  18 o 7.2051  1.8709 0.0000  0.0000  ?       ?       0.5456  0.2719  ?       ?      7.2051  1.8709 ?              ?         
1 1 1 -14 -8  19 o 28.158  0.9808 7.9392  0.5490  8.5137  0.8332  7.4986  0.7297  29.043  1.4345 27.273  1.3378 1.769989       1.961517  
1 1 1 -14 -8  20 o 42.673  1.3332 18.431  1.1324  19.486  1.7033  17.595  1.5159  43.738  1.9471 41.609  1.8217 2.129501       2.666428  
1 1 1 -14 -8  21 o 42.066  1.3361 17.997  1.1173  18.969  1.6919  17.245  1.4878  43.029  1.9660 41.103  1.8099 1.926456       2.672241  
1 1 1 -14 -8  22 o 27.998  1.5432 7.5907  0.6568  8.8988  1.6184  7.3328  0.7186  29.079  2.7828 26.917  1.3348 2.161535       3.086357  
1 1 1 -14 -8  23 f 8.4716  2.3651 0.5153  0.5568  0.6188  0.9988  0.4687  0.6707  9.1530  3.6439 7.7901  3.0162 1.362911       4.730253  
1 1 1 -14 -8  24 o 6.2051  2.7375 0.0000  0.0000  ?       ?       -0.1053 0.6632  ?       ?      6.2051  2.7375 ?              ?         
1 1 1 -14 -8  25 o 16.446  0.8739 2.6723  0.2833  3.3089  0.4473  2.2462  0.3660  18.033  1.2403 14.860  1.2315 3.173587       1.747871  
1 1 1 -14 -8  26 o 11.675  1.0559 1.4135  0.2444  1.6376  0.3478  1.1949  0.3434  12.621  1.3778 10.730  1.6003 1.890980       2.111702  
1 1 1 -14 -8  27 o 7.8333  1.4540 0.6654  0.2271  0.6024  0.2923  0.7614  0.3608  7.4010  1.9480 8.2655  2.1591 -0.8644314     2.907978  
1 1 1 -14 -8  28 o 20.776  1.2558 0.0000  0.0000  ?       ?       4.4797  0.5218  ?       ?      20.776  1.2558 ?              ?         
1 1 1 -14 -8  29 o 3.9746  1.8048 0.0000  0.0000  ?       ?       -0.1193 0.3114  ?       ?      3.9746  1.8048 ?              ?         
1 1 1 -14 -8  30 o 12.582  1.0450 1.6917  0.2627  1.6660  0.3630  1.7200  0.3808  12.495  1.4524 12.668  1.5029 -0.1724539     2.090040  
1 1 1 -14 -8  31 o 5.8191  2.0355 0.3740  0.2928  0.3740  0.2928  ?       ?       5.8191  2.0355 ?       ?      ?              ?         
1 1 1 -14 -8  32 o 6.2531  2.1182 -1.2523 0.6509  1.2110  1.2078  -2.2606 0.7727  8.6557  3.7582 3.8505  1.9551 4.805153       4.236330  
1 1 1 -14 -8  33 o 10.092  1.6444 1.1322  0.3319  1.1322  0.3319  ?       ?       10.092  1.6444 ?       ?      ?              ?         
1 1 1 -14 -8  34 o 4.8115  1.4049 0.0817  0.2372  -0.1995 0.3190  0.4291  0.3546  3.6731  1.7216 5.9499  2.2206 -2.276824      2.809805  
1 1 1 -14 -7  1  o 50.468  1.5160 25.555  1.5275  24.512  2.0861  26.760  2.2427  49.366  2.1129 51.570  2.1745 -2.204727      3.031947  
1 1 1 -14 -7  2  o 114.729 3.4667 134.833 7.9320  129.048 10.740  141.775 11.765  112.103 4.7902 117.355 5.0127 -5.252068      6.933475  
1 1 1 -14 -7  3  f 84.370  2.5160 72.104  4.2425  70.452  5.8676  73.914  6.1413  83.371  3.5190 85.369  3.5969 -1.998146      5.031978  
1 1 1 -14 -7  5  o 23.016  0.7992 5.1843  0.3634  4.5336  0.4717  6.1351  0.5701  21.279  1.1083 24.752  1.1517 -3.473242      1.598331  
1 1 1 -14 -7  6  o 43.863  1.3217 19.231  1.1562  18.337  1.5655  20.304  1.7150  42.749  1.8311 44.977  1.9065 -2.228355      2.643390  
1 1 1 -14 -7  7  o 16.854  0.8349 2.8424  0.2799  2.8236  0.3759  2.8657  0.4192  16.793  1.1191 16.915  1.2391 -0.1222801     1.669717  
1 1 1 -14 -7  8  o 21.311  1.1241 0.0000  0.0000  ?       ?       4.5475  0.4791  ?       ?      21.311  1.1241 ?              ?         
1 1 1 -14 -7  9  o 50.842  2.1936 25.983  2.2234  24.583  3.0004  27.689  3.3110  49.340  3.0406 52.344  3.1628 -3.003674      4.387270  
1 1 1 -14 -7  10 o 74.445  2.2316 55.795  3.3117  53.304  4.4702  58.826  4.9304  72.631  3.0773 76.259  3.2327 -3.628616      4.463211  
1 1 1 -14 -7  11 o 43.549  1.3259 19.025  1.1541  18.500  1.5991  19.597  1.6674  42.923  1.8628 44.175  1.8873 -1.251915      2.651752  
1 1 1 -14 -7  12 o 60.419  1.8126 36.224  2.1635  33.232  2.8071  40.602  3.3957  57.420  2.4443 63.418  2.6773 -5.998234      3.625254  
1 1 1 -14 -7  13 o 45.715  1.3952 21.021  1.2753  21.265  1.8294  20.790  1.7787  45.971  1.9897 45.459  1.9563 0.5120506      2.790386  
1 1 1 -14 -7  14 o 46.268  1.4125 21.561  1.3070  21.446  1.8569  21.673  1.8400  46.144  2.0120 46.392  1.9831 -0.2480354     2.825092  
1 1 1 -14 -7  15 o 20.320  1.0090 4.1453  0.4100  4.1162  0.5725  4.1759  0.5873  20.248  1.4137 20.393  1.4401 -0.1447792     2.018014  
1 1 1 -14 -7  16 o 11.877  1.0769 1.3861  0.2525  1.2207  0.3268  1.6313  0.3978  11.019  1.4830 12.735  1.5620 -1.715709      2.153828  
1 1 1 -14 -7  18 f 38.852  1.2341 15.243  0.9589  14.940  1.3520  15.550  1.3602  38.461  1.7576 39.243  1.7330 -0.7826691     2.468297  
1 1 1 -14 -7  19 o 72.184  2.2200 54.098  3.2048  53.637  4.5013  54.572  4.5640  71.879  3.1312 72.489  3.1480 -0.6097870     4.440099  
1 1 1 -14 -7  20 o 32.598  1.1020 10.749  0.7181  10.285  1.0109  11.221  1.0202  31.882  1.5854 33.314  1.5311 -1.431999      2.204035  
1 1 1 -14 -7  21 o 27.847  0.9921 7.7416  0.5492  6.9435  0.7300  8.7820  0.8335  26.216  1.3923 29.478  1.4138 -3.262455      1.984257  
1 1 1 -14 -7  22 o 33.300  1.1269 11.268  0.7503  10.897  1.0482  11.657  1.0744  32.736  1.6010 33.864  1.5864 -1.127953      2.253828  
1 1 1 -14 -7  23 o 12.042  2.3820 1.6273  0.5625  1.5151  1.0633  1.6709  0.6629  11.730  3.8876 12.355  2.7537 -0.6259470     4.764021  
1 1 1 -14 -7  24 o 16.247  1.2584 2.6742  0.4089  2.6742  0.4089  ?       ?       16.247  1.2584 ?       ?      ?              ?         
1 1 1 -14 -7  26 o 16.200  0.9229 2.7010  0.2965  3.0645  0.4163  2.3270  0.4223  17.340  1.2004 15.059  1.4021 2.281478       1.845768  
1 1 1 -14 -7  27 o 8.0532  1.5256 0.6343  0.2359  0.4843  0.2799  1.0020  0.4382  6.6793  1.9653 9.4271  2.3338 -2.747793      3.051100  
1 1 1 -14 -7  28 o 4.9752  1.9844 0.1656  0.2967  0.1656  0.2967  ?       ?       4.9752  1.9844 ?       ?      ?              ?         
1 1 1 -14 -7  29 o 12.995  1.4916 0.0000  0.0000  ?       ?       1.7939  0.3877  ?       ?      12.995  1.4916 ?              ?         
1 1 1 -14 -7  30 o 3.0123  1.4991 0.0000  0.0000  ?       ?       -0.8228 0.3565  ?       ?      3.0123  1.4991 ?              ?         
1 1 1 -14 -7  31 o 5.3086  1.4634 0.2303  0.2361  0.3948  0.3175  0.0267  0.3532  5.9891  2.1171 4.6282  2.0210 1.360820       2.926851  
1 1 1 -14 -7  32 o 2.7012  1.3607 -0.9489 0.3353  -0.9489 0.3353  ?       ?       2.7012  1.3607 ?       ?      ?              ?         
1 1 1 -14 -7  33 f 15.087  2.3772 1.9895  0.6996  8.5197  1.6846  0.6286  0.7690  23.055  3.6534 7.1192  3.0427 15.93588       4.754459  
1 1 1 -14 -7  34 o 5.8495  2.2487 0.0000  0.0000  ?       ?       0.4017  0.3714  ?       ?      5.8495  2.2487 ?              ?         
1 1 1 -14 -6  1  o 64.768  1.9276 42.177  2.4926  40.744  3.4068  43.828  3.6566  63.595  2.6785 65.941  2.7727 -2.345928      3.855121  
1 1 1 -14 -6  2  o 51.909  1.5506 27.034  1.6079  27.809  2.3432  26.344  2.2105  52.608  2.2270 51.210  2.1582 1.397820       3.101215  
1 1 1 -14 -6  3  o 36.547  1.1216 13.311  0.8168  12.535  1.0991  14.269  1.2207  35.366  1.5539 37.729  1.6178 -2.362831      2.243197  
1 1 1 -14 -6  4  o 62.678  1.8688 38.715  2.3058  35.261  2.9611  44.036  3.6750  59.219  2.5002 66.137  2.7783 -6.917992      3.737629  
1 1 1 -14 -6  5  o 19.375  0.7696 3.7128  0.2961  4.1347  0.4533  3.3988  0.3910  20.323  1.1152 18.427  1.0610 1.896221       1.539286  
1 1 1 -14 -6  6  o 102.113 3.0574 105.812 6.2406  103.360 8.6514  108.471 9.0107  100.894 4.2874 103.332 4.3601 -2.437592      6.114893  
1 1 1 -14 -6  7  o 40.682  1.2467 16.553  1.0128  15.912  1.3854  17.289  1.4843  39.839  1.7387 41.525  1.7872 -1.685532      2.493441  
1 1 1 -14 -6  8  f 109.453 3.2789 121.328 7.1459  115.037 9.5776  129.227 10.732  106.328 4.5038 112.579 4.7666 -6.251030      6.557773  
1 1 1 -14 -6  9  o 88.729  2.6470 79.574  4.6907  77.078  6.4307  82.413  6.8572  87.262  3.6847 90.196  3.8013 -2.934608      5.294044  
1 1 1 -14 -6  10 o 32.622  1.5710 10.635  1.0194  11.214  1.5385  10.182  1.3610  33.404  2.3029 31.840  2.1373 1.564081       3.141945  
1 1 1 -14 -6  11 o 36.781  1.7053 13.490  1.2445  14.514  1.9080  12.731  1.6418  37.976  2.5121 35.585  2.3069 2.391361       3.410652  
1 1 1 -14 -6  12 o 55.231  1.6626 30.632  1.8341  29.667  2.5170  31.725  2.6781  54.309  2.3173 56.152  2.3847 -1.842911      3.325175  
1 1 1 -14 -6  13 o 33.622  1.1012 11.336  0.7403  10.949  1.0407  11.733  1.0533  33.040  1.5749 34.204  1.5397 -1.163952      2.202461  
1 1 1 -14 -6  14 o 21.931  0.8843 4.8171  0.3875  4.7369  0.5349  4.9056  0.5621  21.740  1.2303 22.123  1.2705 -0.3821793     1.768548  
1 1 1 -14 -6  15 o 45.144  1.3902 20.516  1.2551  20.219  1.7688  20.817  1.7812  44.813  1.9736 45.474  1.9584 -0.6604271     2.780373  
1 1 1 -14 -6  16 o 38.120  1.6525 14.172  1.2247  12.642  1.5305  16.894  2.0420  35.391  2.1622 40.848  2.4995 -5.457138      3.304922  
1 1 1 -14 -6  17 o 61.648  2.6658 39.282  3.2832  38.274  4.5172  40.412  4.7802  60.842  3.7123 62.453  3.8270 -1.611877      5.331681  
1 1 1 -14 -6  18 o 43.092  1.3488 18.729  1.1614  17.935  1.6008  19.612  1.6875  42.131  1.8998 44.053  1.9153 -1.921890      2.697665  
1 1 1 -14 -6  19 o 62.579  1.9175 40.139  2.3990  40.607  3.4482  39.701  3.3399  62.916  2.7403 62.243  2.6830 0.6731720      3.835075  
1 1 1 -14 -6  20 o 37.742  1.6821 0.0000  0.0000  ?       ?       14.414  1.2697  ?       ?      37.742  1.6821 ?              ?         
1 1 1 -14 -6  21 o 31.563  1.1012 10.033  0.6916  10.511  1.0405  9.6553  0.9257  32.219  1.6148 30.906  1.4975 1.312492       2.202305  
1 1 1 -14 -6  22 o 25.979  0.9689 6.6333  0.4936  7.8287  0.7996  5.8969  0.6275  27.802  1.4380 24.157  1.2988 3.644405       1.937714  
1 1 1 -14 -6  23 o 35.731  1.6489 0.0000  0.0000  ?       ?       13.001  1.1783  ?       ?      35.731  1.6489 ?              ?         
1 1 1 -14 -6  24 o 26.396  2.5782 7.3353  1.3610  7.3353  1.3610  ?       ?       26.396  2.5782 ?       ?      ?              ?         
1 1 1 -14 -6  25 o 26.772  1.3823 0.0000  0.0000  ?       ?       7.3003  0.7401  ?       ?      26.772  1.3823 ?              ?         
1 1 1 -14 -6  26 o 22.788  0.9722 5.2786  0.4416  4.8084  0.5984  5.8413  0.6546  21.678  1.3801 23.897  1.3696 -2.219303      1.944338  
1 1 1 -14 -6  27 o 14.328  1.0111 2.1383  0.2860  2.2678  0.3828  1.9748  0.4301  14.866  1.2876 13.791  1.5592 1.075408       2.022180  
1 1 1 -14 -6  28 f 14.949  1.1928 2.3937  0.3482  2.7947  0.4758  1.9314  0.5109  16.418  1.4491 13.480  1.8951 2.938009       2.385686  
1 1 1 -14 -6  29 o 4.5197  1.9091 0.0681  0.2967  0.0681  0.2967  ?       ?       4.5197  1.9091 ?       ?      ?              ?         
1 1 1 -14 -6  30 o 10.113  2.0452 0.0000  0.0000  ?       ?       1.1667  0.3992  ?       ?      10.113  2.0452 ?              ?         
1 1 1 -14 -6  31 o 9.0719  1.1942 0.9180  0.2824  2.1040  0.3973  -0.2935 0.4016  14.042  1.4148 4.1017  1.9242 9.940434       2.388321  
1 1 1 -14 -6  32 o 7.8440  1.1481 0.2212  0.2685  -0.6945 0.3378  1.7927  0.4425  3.0103  1.4921 12.678  1.7453 -9.667366      2.296186  
1 1 1 -14 -6  33 o 13.109  4.2505 3.6063  1.2715  3.6063  1.2715  ?       ?       13.109  4.2505 ?       ?      ?              ?         
1 1 1 -14 -6  34 f 3.3395  1.1582 -0.5452 0.2592  -0.4797 0.3384  -0.6383 0.4033  3.2593  1.5899 3.4198  1.6845 -0.1604407     2.316341  
1 1 1 -14 -5  1  o 74.256  3.1370 56.018  4.6553  54.757  6.4349  57.403  6.7431  73.394  4.3838 75.117  4.4884 -1.723106      6.274029  
1 1 1 -14 -5  2  o 97.551  2.9090 95.111  5.6147  88.045  7.3242  105.182 8.7439  93.273  3.9262 101.829 4.2934 -8.555573      5.817959  
1 1 1 -14 -5  3  o 83.730  2.4882 70.624  4.1624  68.645  5.7293  72.836  6.0574  82.499  3.4723 84.961  3.5648 -2.461876      4.976439  
1 1 1 -14 -5  4  o 33.835  1.0678 11.391  0.7201  10.568  0.9703  12.400  1.0743  32.484  1.4935 35.186  1.5266 -2.702530      2.135654  
1 1 1 -14 -5  5  o 38.868  1.1939 14.873  0.9169  13.546  1.1900  16.812  1.4386  36.773  1.6179 40.962  1.7560 -4.188980      2.387756  
1 1 1 -14 -5  6  o 117.612 4.3953 137.651 9.3638  132.369 11.013  151.434 17.790  114.215 4.8211 121.008 7.3506 -6.792442      8.790601  
1 1 1 -14 -5  7  o 107.126 3.1945 116.113 6.8377  113.009 9.4227  119.566 9.9378  105.633 4.4601 108.619 4.5746 -2.985580      6.389043  
1 1 1 -14 -5  8  o 14.649  0.8861 2.0723  0.2544  1.6110  0.3286  2.7622  0.4019  12.685  1.2953 16.612  1.2095 -3.926267      1.772204  
1 1 1 -14 -5  9  o 27.004  0.9415 7.3019  0.5084  7.2622  0.7225  7.3408  0.7156  26.931  1.3415 27.077  1.3214 -0.1457882     1.883001  
1 1 1 -14 -5  10 o 50.500  1.5347 25.522  1.5473  24.373  2.1124  26.854  2.2729  49.279  2.1433 51.721  2.1973 -2.442535      3.069490  
1 1 1 -14 -5  11 o 82.655  2.4668 68.946  4.0733  67.062  5.6039  71.058  5.9312  81.471  3.4392 83.839  3.5373 -2.367310      4.933554  
1 1 1 -14 -5  12 o 114.210 4.9750 136.606 11.363  135.298 15.934  137.960 16.208  113.674 7.0087 114.747 7.0626 -1.073120      9.949980  
1 1 1 -14 -5  13 o 74.069  2.2148 55.409  3.2801  56.159  4.7037  54.700  4.5763  74.551  3.1547 73.587  3.1095 0.9640427      4.429545  
1 1 1 -14 -5  14 o 61.929  1.8664 38.597  2.3090  37.235  3.1740  40.127  3.3652  60.777  2.6112 63.082  2.6674 -2.305176      3.732737  
1 1 1 -14 -5  15 o 24.560  1.3165 0.0000  0.0000  ?       ?       6.0473  0.6467  ?       ?      24.560  1.3165 ?              ?         
1 1 1 -14 -5  16 o 55.263  1.6813 30.822  1.8568  31.421  2.6895  30.277  2.5666  55.768  2.4114 54.758  2.3436 1.009514       3.362623  
1 1 1 -14 -5  17 o 50.234  2.1616 24.900  2.1157  22.308  2.6551  29.407  3.5014  46.837  2.8344 53.631  3.2644 -6.794109      4.323205  
1 1 1 -14 -5  18 o 83.522  3.1783 73.542  5.0098  73.167  8.6003  73.735  6.1635  82.644  5.2033 84.401  3.6513 -1.757011      6.356580  
1 1 1 -14 -5  19 o 27.013  0.9918 7.2101  0.5310  6.3013  0.6979  8.4597  0.8183  25.028  1.3942 28.997  1.4111 -3.969162      1.983628  
1 1 1 -14 -5  20 o 11.350  1.7309 0.0000  0.0000  ?       ?       1.3028  0.3929  ?       ?      11.350  1.7309 ?              ?         
1 1 1 -14 -5  21 o 13.231  1.0794 1.7495  0.2840  1.5518  0.3791  2.0023  0.4287  12.389  1.5299 14.074  1.5231 -1.684825      2.158785  
1 1 1 -14 -5  22 o 16.532  1.3182 2.7588  0.4358  2.7588  0.4358  ?       ?       16.532  1.3182 ?       ?      ?              ?         
1 1 1 -14 -5  23 o 20.913  0.9815 4.3710  0.4077  3.8057  0.5433  5.0998  0.6169  19.383  1.4015 22.443  1.3744 -3.060333      1.963002  
1 1 1 -14 -5  24 f 22.567  1.1118 5.0559  0.4742  4.7912  0.5758  5.6136  0.8358  21.737  1.3246 23.398  1.7861 -1.660168      2.223684  
1 1 1 -14 -5  25 o 15.419  2.1744 3.0145  0.7205  0.5437  1.0924  4.9165  0.9585  9.1470  3.7458 21.691  2.2093 -12.54413      4.348782  
1 1 1 -14 -5  26 o 9.6092  2.2337 0.0000  0.0000  ?       ?       1.0104  0.4215  ?       ?      9.6092  2.2337 ?              ?         
1 1 1 -14 -5  27 o 8.0942  1.3443 0.7241  0.2706  1.3178  0.3592  -0.0548 0.4115  11.267  1.5942 4.9216  2.1649 6.345178       2.688552  
1 1 1 -14 -5  28 o 8.0616  1.6539 0.5773  0.2713  0.3446  0.3192  1.1827  0.5148  5.9628  2.1213 10.160  2.5381 -4.197701      3.307859  
1 1 1 -14 -5  29 o 5.7044  1.5535 0.2865  0.2540  0.3755  0.3294  0.1562  0.3988  6.0308  2.1541 5.3780  2.2391 0.6528168      3.107013  
1 1 1 -14 -5  30 o 8.8536  1.5383 0.8671  0.2696  0.6391  0.3447  1.2266  0.4328  7.4183  2.1803 10.289  2.1708 -2.870607      3.076699  
1 1 1 -14 -5  31 o 11.364  1.2994 1.4115  0.2854  1.1913  0.3700  1.7350  0.4486  10.213  1.8820 12.516  1.7920 -2.303016      2.598713  
1 1 1 -14 -5  32 o 12.164  1.8038 0.0000  0.0000  ?       ?       1.6600  0.4388  ?       ?      12.164  1.8038 ?              ?         
1 1 1 -14 -5  33 o 3.8047  1.8341 0.0000  0.0000  ?       ?       -0.4481 0.4153  ?       ?      3.8047  1.8341 ?              ?         
1 1 1 -14 -5  34 o 5.3599  2.2889 0.0000  0.0000  ?       ?       0.2336  0.4346  ?       ?      5.3599  2.2889 ?              ?         
1 1 1 -14 -4  1  o 122.374 3.6561 152.192 8.9401  148.444 12.333  156.344 12.978  120.814 5.1040 123.934 5.2360 -3.118958      7.312106  
1 1 1 -14 -4  2  o 29.695  1.2730 8.8128  0.7546  9.1812  1.1093  8.4954  1.0295  30.270  1.8324 29.120  1.7676 1.150396       2.545995  
1 1 1 -14 -4  3  o 78.282  4.6511 0.0000  0.0000  ?       ?       62.050  7.2820  ?       ?      78.282  4.6511 ?              ?         
1 1 1 -14 -4  4  o 60.652  1.8082 36.593  2.1788  34.218  2.8864  39.739  3.3218  58.393  2.4716 62.911  2.6401 -4.518612      3.616452  
1 1 1 -14 -4  5  o 64.405  1.9176 41.457  2.4612  39.413  3.3154  43.966  3.6735  62.652  2.6459 66.158  2.7764 -3.505703      3.835189  
1 1 1 -14 -4  6  o 118.110 4.4311 136.494 9.2967  129.633 10.772  156.516 18.403  113.109 4.7619 123.111 7.4741 -10.00199      8.862150  
1 1 1 -14 -4  7  o 68.134  2.0258 46.473  2.7529  44.484  3.7290  48.856  4.0811  66.544  2.8019 69.723  2.9267 -3.178978      4.051688  
1 1 1 -14 -4  8  o 48.079  1.4557 23.032  1.3938  21.726  1.8695  24.667  2.0915  46.556  2.0078 49.602  2.1082 -3.046055      2.911325  
1 1 1 -14 -4  9  o 96.535  2.8729 93.909  5.5388  90.807  7.5906  97.443  8.1004  94.847  4.0015 98.223  4.1235 -3.376251      5.745845  
1 1 1 -14 -4  10 f 99.444  2.9587 99.802  5.8763  96.735  8.0574  103.287 8.5888  97.832  4.1180 101.056 4.2495 -3.224258      5.917459  
1 1 1 -14 -4  11 o 52.979  1.5996 28.135  1.6933  27.374  2.3335  28.980  2.4608  52.226  2.2340 53.732  2.2899 -1.505714      3.199167  
1 1 1 -14 -4  12 o 22.684  0.9668 5.1358  0.4376  5.4090  0.6461  4.9043  0.5948  23.238  1.3901 22.129  1.3441 1.109585       1.933581  
1 1 1 -14 -4  13 f 88.194  3.7889 79.884  6.6828  80.211  9.5120  79.565  9.3910  88.362  5.3824 88.027  5.3342 0.3353424      7.577835  
1 1 1 -14 -4  14 o 72.565  2.1782 53.108  3.1582  51.542  4.3534  54.849  4.5888  71.445  3.0467 73.685  3.1138 -2.239952      4.356349  
1 1 1 -14 -4  15 f 62.529  1.8860 39.437  2.3586  39.368  3.3382  39.505  3.3329  62.474  2.6717 62.584  2.6627 -0.1104088     3.772008  
1 1 1 -14 -4  16 o 39.628  1.2691 15.729  1.0040  14.847  1.3708  16.749  1.4746  38.435  1.7832 40.821  1.8061 -2.386333      2.538131  
1 1 1 -14 -4  17 o 12.281  1.2960 1.5520  0.3010  2.0493  0.4371  1.1033  0.4152  14.284  1.5299 10.279  2.0923 4.005568       2.591961  
1 1 1 -14 -4  18 o 20.116  1.1869 4.0882  0.4746  4.2284  0.6433  3.9210  0.7029  20.504  1.5688 19.728  1.7814 0.7757072      2.373705  
1 1 1 -14 -4  19 o 54.772  1.6910 30.490  1.8524  30.215  2.6202  30.765  2.6191  54.521  2.4029 55.024  2.3800 -0.5026894     3.382054  
1 1 1 -14 -4  20 o 48.257  1.5144 23.649  1.4613  23.062  2.0454  24.261  2.0885  47.644  2.1466 48.869  2.1368 -1.225761      3.028813  
1 1 1 -14 -4  21 o 27.802  1.1868 7.4571  0.6135  8.8262  1.1311  6.8864  0.7303  29.474  1.9189 26.131  1.3973 3.342539       2.373698  
1 1 1 -14 -4  22 o 37.346  1.7220 0.0000  0.0000  ?       ?       14.151  1.2862  ?       ?      37.346  1.7220 ?              ?         
1 1 1 -14 -4  23 o 32.321  1.5670 0.0000  0.0000  ?       ?       10.614  1.0129  ?       ?      32.321  1.5670 ?              ?         
1 1 1 -14 -4  24 o 25.560  1.0767 6.6393  0.5495  6.7592  0.8042  6.5343  0.7525  25.765  1.5607 25.355  1.4838 0.4105053      2.153488  
1 1 1 -14 -4  25 o 24.066  1.7241 5.6562  0.7818  7.4095  1.4224  4.8972  0.9359  26.424  2.6914 21.708  2.1556 4.716341       3.448255  
1 1 1 -14 -4  26 o 18.597  1.3984 0.0000  0.0000  ?       ?       3.5290  0.5201  ?       ?      18.597  1.3984 ?              ?         
1 1 1 -14 -4  27 o 11.474  1.3559 1.4430  0.2936  1.6157  0.3862  1.2065  0.4519  12.501  1.5448 10.446  2.2287 2.054755       2.711776  
1 1 1 -14 -4  28 o 15.953  1.5834 0.0000  0.0000  ?       ?       2.6486  0.5052  ?       ?      15.953  1.5834 ?              ?         
1 1 1 -14 -4  29 o 13.122  1.4141 1.4979  0.3232  0.9907  0.3701  3.1263  0.6631  9.3396  2.0376 16.904  1.9614 -7.564384      2.828209  
1 1 1 -14 -4  30 f 7.1282  1.6513 0.5951  0.2745  0.6781  0.3591  0.4783  0.4260  7.5988  2.2228 6.6575  2.4425 0.9412518      3.302538  
1 1 1 -14 -4  31 o 3.5865  1.7667 0.0000  0.0000  ?       ?       -0.7658 0.4414  ?       ?      3.5865  1.7667 ?              ?         
1 1 1 -14 -4  33 o 4.6755  2.0753 0.0175  0.3890  0.0175  0.3890  ?       ?       4.6755  2.0753 ?       ?      ?              ?         
1 1 1 -14 -4  34 o 6.4475  2.2110 -0.0816 0.6885  1.1174  1.5030  -0.3999 0.7745  7.6779  3.6389 5.2171  2.5124 2.460818       4.421953  
1 1 1 -14 -3  1  o 76.362  2.2677 58.081  3.4367  54.283  4.5342  63.209  5.2687  73.474  3.0855 79.250  3.3241 -5.775917      4.535460  
1 1 1 -14 -3  2  o 106.880 3.1825 115.461 6.7963  112.365 9.3662  118.904 9.8770  105.385 4.4438 108.375 4.5569 -2.990517      6.364954  
1 1 1 -14 -3  3  f 92.963  5.5543 0.0000  0.0000  ?       ?       88.020  10.327  ?       ?      92.963  5.5543 ?              ?         
1 1 1 -14 -3  4  o 140.372 6.0867 203.520 16.940  189.756 22.267  222.431 26.100  135.044 8.2444 145.699 8.9566 -10.65512      12.17341  
1 1 1 -14 -3  5  o 51.500  1.5587 26.372  1.5952  24.714  2.1163  28.553  2.4277  49.647  2.1314 53.354  2.2751 -3.706978      3.117472  
1 1 1 -14 -3  6  o 52.517  1.9342 27.486  1.9025  27.094  2.3075  28.318  3.3619  51.976  2.2198 53.057  3.1682 -1.080982      3.868427  
1 1 1 -14 -3  7  o 119.756 3.5778 145.289 8.5549  140.376 11.698  150.937 12.543  117.615 4.9731 121.897 5.1448 -4.281906      7.155505  
1 1 1 -14 -3  8  o 116.733 3.4822 137.087 8.0759  128.758 10.705  148.088 12.303  112.712 4.7488 120.755 5.0943 -8.042999      6.964401  
1 1 1 -14 -3  9  o 47.818  1.4555 22.615  1.3784  20.855  1.8032  25.089  2.1381  45.614  1.9766 50.021  2.1372 -4.407146      2.911092  
1 1 1 -14 -3  10 o 141.288 4.2355 203.581 11.959  198.989 16.529  208.626 17.325  139.652 5.9180 142.924 6.0609 -3.272186      8.470992  
1 1 1 -14 -3  11 o 116.402 3.4718 137.279 8.0738  133.681 11.113  141.301 11.750  114.813 4.8397 117.992 4.9790 -3.178825      6.943563  
1 1 1 -14 -3  12 f 52.507  1.5910 27.637  1.6691  28.325  2.4258  27.019  2.3002  53.124  2.2832 51.890  2.2164 1.233658       3.182021  
1 1 1 -14 -3  13 o 76.039  2.2791 58.314  3.4654  57.830  4.8493  58.820  4.9541  75.720  3.2021 76.357  3.2440 -0.6370087     4.558226  
1 1 1 -14 -3  14 o 9.9940  1.9633 0.9710  0.5650  -1.3651 1.0367  1.9581  0.6739  6.2558  2.9867 13.732  2.5493 -7.476339      3.926692  
1 1 1 -14 -3  15 o 24.797  1.3770 0.0000  0.0000  ?       ?       6.1617  0.6829  ?       ?      24.797  1.3770 ?              ?         
1 1 1 -14 -3  16 o 41.991  1.3349 17.714  1.1205  17.820  1.6125  17.615  1.5581  42.110  1.9146 41.872  1.8606 0.2373924      2.669763  
1 1 1 -14 -3  17 o 30.594  1.0788 9.3213  0.6573  8.5399  0.8822  10.296  0.9856  29.165  1.5124 32.022  1.5389 -2.856995      2.157663  
1 1 1 -14 -3  18 f 97.144  2.9763 97.045  5.7438  90.984  7.6101  105.068 8.7557  93.774  4.0577 100.515 4.3554 -6.740959      5.952685  
1 1 1 -14 -3  19 o 61.003  2.6562 38.313  3.2185  36.063  4.2639  41.291  4.9069  59.024  3.6120 62.983  3.8954 -3.959229      5.312310  
1 1 1 -14 -3  20 o 31.577  1.1002 9.9192  0.6898  8.9920  0.9112  11.164  1.0557  29.875  1.5251 33.278  1.5862 -3.402721      2.200462  
1 1 1 -14 -3  21 o 17.008  1.4970 0.0000  0.0000  ?       ?       2.9189  0.5092  ?       ?      17.008  1.4970 ?              ?         
1 1 1 -14 -3  22 o 18.516  1.4838 0.0000  0.0000  ?       ?       3.4647  0.5495  ?       ?      18.516  1.4838 ?              ?         
1 1 1 -14 -3  24 o 8.7001  1.3413 0.8390  0.2932  1.5938  0.3850  -0.2035 0.4524  12.521  1.5373 4.8789  2.1984 7.642354       2.682600  
1 1 1 -14 -3  25 o 8.6678  3.8333 -0.1062 1.3110  -0.1062 1.3110  ?       ?       8.6678  3.8333 ?       ?      ?              ?         
1 1 1 -14 -3  26 o 17.526  2.2722 0.0000  0.0000  ?       ?       3.2304  0.7965  ?       ?      17.526  2.2722 ?              ?         
1 1 1 -14 -3  27 o 26.215  1.0565 7.0853  0.5535  6.7899  0.7836  7.3797  0.7821  25.652  1.5273 26.778  1.4603 -1.126375      2.113081  
1 1 1 -14 -3  28 o 21.256  1.5144 4.6860  0.6438  4.6860  0.6438  ?       ?       21.256  1.5144 ?       ?      ?              ?         
1 1 1 -14 -3  29 o 6.8244  1.5137 0.3579  0.3334  1.0319  0.4161  -0.8504 0.5571  9.4562  2.2329 4.1926  2.0443 5.263610       3.027388  
1 1 1 -14 -3  31 o 6.0835  1.6560 0.3717  0.2867  0.4480  0.3735  0.2622  0.4475  6.3547  2.2913 5.8124  2.3917 0.5422897      3.312080  
1 1 1 -14 -3  33 o 16.733  1.5523 3.0914  0.5195  3.0914  0.5195  ?       ?       16.733  1.5523 ?       ?      ?              ?         
1 1 1 -14 -3  34 o 5.3986  2.5933 0.0000  0.0000  ?       ?       -0.3458 0.8124  ?       ?      5.3986  2.5933 ?              ?         
1 1 1 -14 -2  1  o 91.358  2.7182 83.622  4.9405  78.917  6.5916  89.654  7.4630  88.470  3.7253 94.246  3.9593 -5.776543      5.436394  
1 1 1 -14 -2  2  o 63.529  1.8926 39.993  2.3808  36.983  3.1132  44.234  3.6950  60.698  2.5645 66.360  2.7841 -5.662266      3.785206  
1 1 1 -14 -2  3  o 126.671 3.7826 162.898 9.5767  159.332 13.258  166.788 13.848  125.244 5.2931 128.098 5.4051 -2.854507      7.565144  
1 1 1 -14 -2  4  f 125.719 4.5963 163.592 11.102  154.661 18.153  168.929 14.033  122.517 7.4082 128.921 5.4425 -6.403976      9.192559  
1 1 1 -14 -2  5  o 149.306 6.4855 231.923 19.279  220.091 25.833  246.796 28.964  145.229 8.8940 153.382 9.4416 -8.153091      12.97101  
1 1 1 -14 -2  6  o 41.491  1.2982 17.226  1.0765  17.776  1.5595  16.726  1.4879  42.122  1.8512 40.860  1.8207 1.261440       2.596494  
1 1 1 -14 -2  7  o 101.213 3.0089 103.451 6.0895  102.202 8.5088  104.763 8.7186  100.593 4.2293 101.833 4.2809 -1.240158      6.017721  
1 1 1 -14 -2  8  f 133.893 4.0066 182.501 10.726  179.675 14.937  185.509 15.411  132.843 5.6220 134.944 5.7101 -2.101227      8.013227  
1 1 1 -14 -2  9  o 62.173  1.8614 38.760  2.3123  37.686  3.1838  39.958  3.3637  61.267  2.5983 63.079  2.6662 -1.812603      3.722892  
1 1 1 -14 -2  10 o 23.968  0.9936 5.6819  0.4720  6.2564  0.7294  5.2681  0.6190  24.997  1.4589 22.940  1.3492 2.057104       1.987199  
1 1 1 -14 -2  11 o 110.376 3.2914 123.344 7.2648  122.261 10.179  124.468 10.372  109.889 4.6316 110.863 4.6777 -0.9735947     6.582701  
1 1 1 -14 -2  12 o 53.330  1.6156 28.527  1.7231  28.176  2.4179  28.888  2.4562  52.998  2.2811 53.662  2.2886 -0.6647110     3.231272  
1 1 1 -14 -2  13 o 45.797  1.4153 21.030  1.2962  20.619  1.8146  21.457  1.8522  45.341  2.0010 46.253  2.0022 -0.9121513     2.830696  
1 1 1 -14 -2  14 o 43.811  1.9956 19.320  1.7437  19.468  2.5680  19.193  2.3752  43.955  2.9211 43.667  2.7197 0.2888222      3.991199  
1 1 1 -14 -2  15 f 55.617  1.6981 31.072  1.8863  31.900  2.7543  30.342  2.5887  56.307  2.4458 54.927  2.3564 1.380245       3.396273  
1 1 1 -14 -2  16 o 36.087  1.2011 13.072  0.8665  12.909  1.2383  13.228  1.2131  35.865  1.7263 36.309  1.6705 -0.4445534     2.402200  
1 1 1 -14 -2  17 o 46.994  1.4836 22.249  1.3938  21.960  1.9929  22.524  1.9500  46.690  2.1342 47.297  2.0614 -0.6071854     2.967215  
1 1 1 -14 -2  18 f 76.067  2.3065 58.797  3.4976  55.949  4.7214  62.262  5.2068  74.069  3.1872 78.064  3.3350 -3.995209      4.613009  
1 1 1 -14 -2  19 o 16.505  1.3679 2.6927  0.4387  2.5228  0.5508  2.9875  0.7255  15.823  1.7405 17.187  2.1107 -1.364836      2.735765  
1 1 1 -14 -2  20 o 24.719  1.0402 6.1548  0.5136  5.7948  0.7251  6.5173  0.7277  23.989  1.5113 25.450  1.4297 -1.460768      2.080403  
1 1 1 -14 -2  21 o 10.868  2.2724 0.1595  0.4301  3.0948  1.3110  -0.1946 0.4553  16.777  3.9651 4.9589  2.2211 11.81840       4.544752  
1 1 1 -14 -2  22 o 18.621  1.0515 3.4993  0.3913  3.3064  0.5431  3.7075  0.5642  18.086  1.5014 19.156  1.4726 -1.069443      2.103032  
1 1 1 -14 -2  23 o 15.598  1.5062 2.4666  0.4699  2.4666  0.4699  ?       ?       15.598  1.5062 ?       ?      ?              ?         
1 1 1 -14 -2  24 o 12.110  1.4877 1.5768  0.3429  1.8425  0.4629  1.2535  0.5105  13.439  1.7223 10.782  2.4264 2.657454       2.975492  
1 1 1 -14 -2  25 o 27.673  1.5125 0.0000  0.0000  ?       ?       7.7971  0.8371  ?       ?      27.673  1.5125 ?              ?         
1 1 1 -14 -2  26 o 22.234  1.9690 5.3638  0.8175  5.1804  1.4159  5.4555  1.0012  21.647  3.2704 22.822  2.1936 -1.174454      3.937934  
1 1 1 -14 -2  27 o 23.552  1.5021 0.0000  0.0000  ?       ?       5.7142  0.7076  ?       ?      23.552  1.5021 ?              ?         
1 1 1 -14 -2  29 o 16.873  1.3336 3.0845  0.4313  3.1050  0.5412  3.0488  0.7140  17.140  1.5786 16.606  2.1498 0.5334206      2.667155  
1 1 1 -14 -2  30 o 8.1733  2.4272 0.8080  0.4252  0.8080  0.4252  ?       ?       8.1733  2.4272 ?       ?      ?              ?         
1 1 1 -14 -2  31 o 7.1622  2.6139 0.0000  0.0000  ?       ?       0.6053  0.4874  ?       ?      7.1622  2.6139 ?              ?         
1 1 1 -14 -2  32 o 6.8823  1.7653 0.5674  0.3170  0.6560  0.4273  0.4589  0.4726  7.2738  2.4644 6.4907  2.5281 0.7830715      3.530508  
1 1 1 -14 -2  33 o 4.7298  2.1372 -0.0399 0.4306  -0.0399 0.4306  ?       ?       4.7298  2.1372 ?       ?      ?              ?         
1 1 1 -14 -2  34 o 4.3632  2.1789 0.0000  0.0000  ?       ?       -1.3465 0.7859  ?       ?      4.3632  2.1789 ?              ?         
1 1 1 -14 -1  1  o 43.664  1.3349 19.094  1.1651  19.356  1.6800  18.852  1.6171  43.951  1.9112 43.377  1.8641 0.5740776      2.669704  
1 1 1 -14 -1  2  o 67.469  2.0095 45.719  2.7115  45.799  3.8420  45.639  3.8274  67.528  2.8447 67.410  2.8389 0.1174469      4.018959  
1 1 1 -14 -1  3  o 111.989 3.3322 126.668 7.4532  122.828 10.225  131.021 10.888  110.201 4.6390 113.777 4.7847 -3.575310      6.664332  
1 1 1 -14 -1  4  o 36.543  1.1539 13.373  0.8431  13.335  1.2050  13.410  1.1801  36.491  1.6511 36.595  1.6123 -0.1037598     2.307794  
1 1 1 -14 -1  5  o 69.918  2.5557 48.868  3.3378  50.206  5.9226  48.245  4.0407  70.532  4.1985 69.305  2.9151 1.227592       5.111321  
1 1 1 -14 -1  6  o 55.233  2.3345 30.681  2.5787  30.561  3.6241  30.803  3.6701  55.126  3.2871 55.341  3.3159 -0.2151184     4.669050  
1 1 1 -14 -1  7  o 81.908  2.9804 68.571  4.6893  64.543  7.6733  70.972  5.9243  79.849  4.8049 83.967  3.5278 -4.117783      5.960867  
1 1 1 -14 -1  8  o 53.290  1.6110 28.459  1.7162  27.827  2.3852  29.138  2.4714  52.678  2.2639 53.902  2.2925 -1.224834      3.221933  
1 1 1 -14 -1  9  o 55.697  1.6831 31.120  1.8748  31.061  2.6491  31.180  2.6538  55.643  2.3804 55.750  2.3801 -0.1067772     3.366170  
1 1 1 -14 -1  10 o 43.657  1.3594 19.048  1.1838  19.796  1.7507  18.418  1.6069  44.442  1.9696 42.871  1.8741 1.570354       2.718751  
1 1 1 -14 -1  11 o 65.586  1.9650 43.174  2.5753  44.142  3.7351  42.296  3.5556  66.283  2.8175 64.890  2.7397 1.392807       3.929942  
1 1 1 -14 -1  12 o 93.534  2.7871 88.246  5.2126  87.058  7.2755  89.499  7.4718  92.893  3.9161 94.175  3.9669 -1.282738      5.574271  
1 1 1 -14 -1  13 f 98.346  2.9349 97.647  5.7651  94.715  7.9100  100.970 8.4200  96.791  4.0861 99.901  4.2141 -3.110306      5.869873  
1 1 1 -14 -1  14 o 78.146  2.3379 61.569  3.6519  60.204  5.0605  63.052  5.2753  77.249  3.2754 79.042  3.3370 -1.793152      4.675883  
1 1 1 -14 -1  15 o 93.756  4.0493 90.687  7.5915  89.230  10.609  92.216  10.867  92.996  5.7041 94.516  5.7490 -1.519775      8.098602  
1 1 1 -14 -1  16 o 64.681  1.9573 42.044  2.5254  40.158  3.4239  44.294  3.7400  63.107  2.7128 66.255  2.8224 -3.148067      3.914696  
1 1 1 -14 -1  17 o 115.779 3.5383 138.780 8.1792  134.151 11.181  144.108 11.996  113.783 4.9132 117.776 5.0929 -3.993813      7.076560  
1 1 1 -14 -1  18 f 34.272  1.1799 11.703  0.8050  10.715  1.0776  12.952  1.2110  32.650  1.6502 35.893  1.6869 -3.242760      2.359837  
1 1 1 -14 -1  19 o 50.036  2.1826 25.615  2.1841  25.841  3.0884  25.390  3.0892  50.262  3.0723 49.810  3.1009 0.4517746      4.365158  
1 1 1 -14 -1  20 o 22.781  1.1187 5.2545  0.5070  4.7245  0.7267  5.7571  0.7077  21.646  1.6786 23.917  1.4795 -2.270746      2.237490  
1 1 1 -14 -1  21 o 52.299  1.6473 27.421  1.7036  24.820  2.2153  31.185  2.6651  49.355  2.2442 55.244  2.4121 -5.888309      3.294692  
1 1 1 -14 -1  23 o 23.555  1.3658 5.9523  0.6094  6.9887  0.7956  4.4809  0.9480  26.259  1.5150 20.852  2.2731 5.406677       2.731690  
1 1 1 -14 -1  24 o 27.057  1.0790 7.3577  0.5806  6.7029  0.7727  8.2067  0.8798  25.695  1.5036 28.419  1.5480 -2.723938      2.158032  
1 1 1 -14 -1  25 o 31.056  1.1653 9.8458  0.7224  9.9507  1.0567  9.7538  0.9900  31.192  1.6938 30.919  1.6009 0.2735786      2.330612  
1 1 1 -14 -1  26 o 18.507  2.2668 2.0723  0.6933  8.4632  1.7467  0.8770  0.7554  27.773  3.1445 9.2398  3.2658 18.53368       4.533597  
1 1 1 -14 -1  27 o 9.6392  1.5143 1.0127  0.3378  1.8680  0.4752  0.1391  0.4802  13.391  1.7742 5.8878  2.4546 7.502730       3.028668  
1 1 1 -14 -1  28 o 6.8157  1.7830 0.4088  0.3262  0.2362  0.4358  0.6289  0.4920  5.9593  2.3938 7.6721  2.6430 -1.712781      3.565908  
1 1 1 -14 -1  29 o 5.5889  2.5387 0.0000  0.0000  ?       ?       -0.1632 0.6174  ?       ?      5.5889  2.5387 ?              ?         
1 1 1 -14 -1  31 o 7.7426  1.3332 0.4638  0.3297  1.5321  0.4460  -0.8229 0.4895  11.697  1.9063 3.7878  1.8643 7.909587       2.666379  
1 1 1 -14 -1  32 o 8.7094  1.7603 0.9842  0.3431  1.3194  0.4705  0.6034  0.5015  10.353  2.3290 7.0661  2.6401 3.286472       3.520555  
1 1 1 -14 -1  33 o 9.9119  1.5018 1.1796  0.3650  2.4094  0.5347  0.1068  0.4994  14.467  1.8480 5.3567  2.3678 9.110521       3.003584  
1 1 1 -14 -1  34 o 3.9395  1.3980 -0.5832 0.3126  -0.4913 0.3378  -1.1319 0.8253  3.2355  1.5802 4.6435  2.3067 -1.408000      2.796067  
1 1 1 -14 0   1  o 66.444  2.4343 44.698  3.0666  43.550  5.2143  45.305  3.7917  65.720  3.9670 67.168  2.8226 -1.447342      4.868685  
1 1 1 -14 0   2  o 75.374  2.2451 57.106  3.3845  56.726  4.7740  57.490  4.7988  75.122  3.1775 75.627  3.1727 -0.5046921     4.490259  
1 1 1 -14 0   3  o 66.714  1.9945 44.270  2.6427  41.368  3.4971  48.133  4.0351  64.198  2.7237 69.230  2.9143 -5.031799      3.988903  
1 1 1 -14 0   4  o 39.106  1.2282 15.312  0.9604  14.976  1.3461  15.660  1.3708  38.670  1.7405 39.543  1.7333 -0.8734207     2.456305  
1 1 1 -14 0   5  o 133.657 3.9893 181.254 10.654  176.753 14.690  186.248 15.475  131.936 5.5671 135.378 5.7154 -3.441986      7.978601  
1 1 1 -14 0   6  o 93.725  3.9594 89.203  7.4203  88.101  10.367  90.360  10.625  93.140  5.5654 94.309  5.6333 -1.168808      7.918770  
1 1 1 -14 0   7  o 127.274 4.7075 164.400 11.161  162.198 13.487  169.183 19.879  126.439 5.3334 128.110 7.7586 -1.670990      9.414968  
1 1 1 -14 0   8  o 120.392 3.5871 146.882 8.6363  145.576 12.109  148.235 12.321  119.854 5.0515 120.930 5.0944 -1.076210      7.174256  
1 1 1 -14 0   9  o 61.621  1.8548 37.983  2.2800  36.400  3.0931  39.867  3.3741  60.224  2.5680 63.018  2.6771 -2.793465      3.709632  
1 1 1 -14 0   10 o 72.445  2.1624 52.547  3.1236  50.154  4.2232  55.437  4.6412  70.640  2.9892 74.250  3.1254 -3.609734      4.324774  
1 1 1 -14 0   11 o 74.801  2.2334 56.185  3.3363  58.070  4.8805  54.531  4.5711  75.969  3.2122 73.633  3.1040 2.335739       4.466846  
1 1 1 -14 0   12 o 52.907  1.6214 27.984  1.7105  29.234  2.5380  26.944  2.3154  53.981  2.3508 51.832  2.2336 2.149143       3.242737  
1 1 1 -14 0   13 o 108.833 3.2461 119.971 7.0655  120.398 10.039  119.552 9.9459  109.020 4.6041 108.645 4.5773 0.3756256      6.492256  
1 1 1 -14 0   14 o 62.763  1.8946 39.575  2.3768  38.587  3.2919  40.650  3.4353  61.949  2.6569 63.577  2.7016 -1.628052      3.789203  
1 1 1 -14 0   15 o 56.324  2.4703 31.964  2.7768  30.174  3.7798  34.062  4.0928  54.624  3.4599 58.024  3.5268 -3.400570      4.940557  
1 1 1 -14 0   16 o 79.284  2.3837 63.588  3.7771  65.024  5.4675  62.278  5.2240  80.128  3.4117 78.441  3.3299 1.687149       4.767420  
1 1 1 -14 0   17 o 22.087  1.0915 4.7295  0.4739  3.8545  0.6102  6.0595  0.7523  19.599  1.5566 24.575  1.5306 -4.976118      2.183068  
1 1 1 -14 0   18 o 36.033  1.2368 13.058  0.8910  12.635  1.2579  13.484  1.2622  35.444  1.7744 36.621  1.7234 -1.177605      2.473588  
1 1 1 -14 0   19 o 11.629  2.5107 0.0000  0.0000  ?       ?       1.4248  0.5673  ?       ?      11.629  2.5107 ?              ?         
1 1 1 -14 0   20 f 29.107  1.4762 8.6017  0.8570  9.1812  1.2005  7.9993  1.2239  30.126  1.9925 28.088  2.1786 2.037455       2.952352  
1 1 1 -14 0   21 o 71.422  2.2110 52.861  3.1582  52.721  4.4734  53.001  4.4593  71.319  3.1362 71.524  3.1174 -0.2046585     4.421929  
1 1 1 -14 0   23 o 27.450  1.3527 7.7534  0.7008  7.8753  0.8638  7.5184  1.1989  27.867  1.5498 27.032  2.2175 0.8350620      2.705432  
1 1 1 -14 0   24 o 38.827  1.3089 15.357  1.0128  16.185  1.5105  14.680  1.3651  39.751  1.9000 37.902  1.8008 1.848679       2.617823  
1 1 1 -14 0   26 o 10.366  2.5589 0.3638  0.6866  2.5833  1.3191  -0.4611 0.8041  14.560  4.2610 6.1720  2.8349 8.387983       5.117865  
1 1 1 -14 0   27 o 5.7566  2.5035 0.0000  0.0000  ?       ?       -0.0045 0.5376  ?       ?      5.7566  2.5035 ?              ?         
1 1 1 -14 0   28 o 14.887  1.7449 2.3253  0.5195  2.3253  0.5195  ?       ?       14.887  1.7449 ?       ?      ?              ?         
1 1 1 -14 0   29 o 10.780  1.7835 1.5230  0.4148  2.0751  0.5273  0.6260  0.6721  13.824  1.9071 7.7361  3.0143 6.087604       3.566946  
1 1 1 -14 0   30 o 11.244  1.6291 1.4665  0.3525  1.2401  0.4683  1.7624  0.5354  10.204  2.3428 12.283  2.2643 -2.078465      3.258157  
1 1 1 -14 0   31 o 5.4754  2.3108 0.1755  0.4342  0.1755  0.4342  ?       ?       5.4754  2.3108 ?       ?      ?              ?         
1 1 1 -14 0   32 o 8.4388  1.6141 0.8003  0.2627  0.8003  0.2627  ?       ?       8.4388  1.6141 ?       ?      ?              ?         
1 1 1 -14 0   33 o 5.9384  1.2297 0.3257  0.2538  0.8521  0.2937  -1.2245 0.5040  8.5105  1.7830 3.3663  1.6938 5.144191       2.459319  
1 1 1 -14 0   34 o 5.0833  1.5807 0.1305  0.3123  0.3316  0.3345  -1.2368 0.8721  5.4699  2.1275 4.6967  2.3384 0.7731953      3.161398  
1 1 1 -14 1   1  o 50.137  2.1763 25.029  2.1699  23.211  2.8867  27.390  3.2901  48.069  3.0027 52.205  3.1511 -4.136360      4.352629  
1 1 1 -14 1   2  o 82.874  3.4749 0.0000  0.0000  ?       ?       69.086  5.7596  ?       ?      82.874  3.4749 ?              ?         
1 1 1 -14 1   3  o 120.013 3.5745 145.760 8.5784  144.375 12.006  147.206 12.262  119.439 5.0260 120.588 5.0841 -1.148750      7.149020  
1 1 1 -14 1   5  o 67.414  2.4660 45.807  3.1472  46.019  3.8760  45.398  5.3917  67.706  2.8623 67.123  4.0163 0.5834274      4.931933  
1 1 1 -14 1   6  o 68.584  2.5264 46.172  3.1690  50.182  5.9194  44.561  3.7520  70.542  4.1957 66.627  2.8157 3.914597       5.052876  
1 1 1 -14 1   7  o 22.242  1.2887 4.7649  0.5565  4.2211  0.6935  5.7483  0.9326  20.531  1.6890 23.953  1.9468 -3.422434      2.577319  
1 1 1 -14 1   8  o 100.936 3.0052 102.810 6.0659  103.546 8.6570  102.100 8.5021  101.285 4.2735 100.586 4.2263 0.6995850      6.010374  
1 1 1 -14 1   9  o 177.195 5.3623 323.305 18.991  316.977 26.302  330.198 27.451  175.445 7.4958 178.945 7.6701 -3.499832      10.72463  
1 1 1 -14 1   10 o 54.297  1.6568 29.278  1.7872  27.178  2.3663  32.066  2.7267  52.058  2.2728 56.536  2.4114 -4.477772      3.313689  
1 1 1 -14 1   11 o 86.149  2.5674 74.780  4.4228  75.487  6.3228  74.103  6.1890  86.543  3.6529 85.755  3.6085 0.7885742      5.134726  
1 1 1 -14 1   12 o 17.106  1.6800 0.0000  0.0000  ?       ?       2.9312  0.5748  ?       ?      17.106  1.6800 ?              ?         
1 1 1 -14 1   13 o 147.684 4.4426 223.119 13.118  219.562 18.267  226.905 18.848  146.495 6.2347 148.873 6.3304 -2.377701      8.885147  
1 1 1 -14 1   14 o 30.094  1.1459 9.0712  0.6888  9.1271  1.0015  9.0210  0.9488  30.180  1.6592 30.007  1.5810 0.1730194      2.291852  
1 1 1 -14 1   15 o 43.560  2.1096 18.562  1.8103  15.418  2.3405  23.243  2.8560  39.104  2.9926 48.016  2.9740 -8.911816      4.219110  
1 1 1 -14 1   16 o 58.515  1.7895 34.454  2.0934  33.673  2.9101  35.292  3.0137  57.831  2.5160 59.200  2.5454 -1.368885      3.579020  
1 1 1 -14 1   17 f 44.764  1.4332 20.112  1.2804  20.754  1.8839  19.560  1.7454  45.421  2.0739 44.107  1.9786 1.314037       2.866350  
1 1 1 -14 1   18 o 30.069  1.5994 0.0000  0.0000  ?       ?       9.0836  0.9618  ?       ?      30.069  1.5994 ?              ?         
1 1 1 -14 1   19 o 13.145  1.6428 1.8967  0.4284  3.5810  0.6235  0.3901  0.5897  18.863  1.6526 7.4276  2.8397 11.43543       3.285620  
1 1 1 -14 1   20 o 92.849  4.2841 95.482  7.9553  95.362  11.214  95.604  11.287  92.816  6.0412 92.882  6.0760 -0.6587982E-01 8.568151  
1 1 1 -14 1   21 o 53.941  1.7129 28.799  1.8102  25.357  2.2948  34.468  2.9451  49.866  2.3010 58.017  2.5381 -8.151047      3.425899  
1 1 1 -14 1   23 o 18.829  1.4685 3.7365  0.4881  3.8618  0.5755  3.4151  0.9213  19.525  1.4738 18.133  2.5405 1.391912       2.937038  
1 1 1 -14 1   24 o 42.844  1.4403 18.725  1.2291  17.186  1.6504  20.641  1.8417  40.894  2.0179 44.793  2.0558 -3.899837      2.880698  
1 1 1 -14 1   25 o 18.046  1.6757 3.3291  0.6048  3.3291  0.6048  ?       ?       18.046  1.6757 ?       ?      ?              ?         
1 1 1 -14 1   26 f 20.862  2.3403 4.6465  0.8576  5.4361  1.6402  4.3494  1.0061  21.484  3.9663 20.241  2.4852 1.243429       4.680566  
1 1 1 -14 1   27 o 37.122  1.8211 0.0000  0.0000  ?       ?       14.411  1.3521  ?       ?      37.122  1.8211 ?              ?         
1 1 1 -14 1   28 o 4.9761  2.2437 -0.1628 0.4721  -0.1628 0.4721  ?       ?       4.9761  2.2437 ?       ?      ?              ?         
1 1 1 -14 1   29 o 12.432  3.0170 0.0000  0.0000  ?       ?       1.9492  0.7436  ?       ?      12.432  3.0170 ?              ?         
1 1 1 -14 1   30 o 3.7314  1.8531 0.0000  0.0000  ?       ?       -1.1099 0.5309  ?       ?      3.7314  1.8531 ?              ?         
1 1 1 -14 1   32 o 9.4598  1.3605 1.4159  0.2671  1.8615  0.3099  0.1274  0.5269  13.308  1.1642 5.6118  2.4593 7.695964       2.720996  
1 1 1 -14 1   33 o 4.2501  2.0362 0.0000  0.0000  ?       ?       -0.4088 0.4928  ?       ?      4.2501  2.0362 ?              ?         
1 1 1 -14 1   34 o 6.2926  1.9049 -0.1586 0.3300  -0.4675 0.3583  1.5676  0.8471  3.4072  1.6565 9.1779  3.4308 -5.770703      3.809792  
1 1 1 -14 2   1  o 98.066  4.1548 97.708  8.1451  95.765  11.311  99.799  11.739  97.068  5.8264 99.064  5.9248 -1.996132      8.309632  
1 1 1 -14 2   2  o 57.679  2.1641 33.406  2.3355  33.433  4.1057  33.393  2.8397  57.652  3.5608 57.705  2.4605 -0.5362701E-01 4.328202  
1 1 1 -14 2   3  o 176.326 5.3059 318.816 18.710  316.399 26.251  321.313 26.674  175.665 7.4718 176.986 7.5355 -1.321320      10.61187  
1 1 1 -14 2   4  o 156.316 4.6835 249.076 14.638  245.574 20.412  252.785 21.003  155.206 6.5757 157.425 6.6708 -2.218567      9.366902  
1 1 1 -14 2   5  o 111.738 4.6965 126.100 10.496  126.100 10.496  ?       ?       111.738 4.6965 ?       ?      ?              ?         
1 1 1 -14 2   6  o 33.223  1.5632 0.0000  0.0000  ?       ?       11.050  1.0387  ?       ?      33.223  1.5632 ?              ?         
1 1 1 -14 2   7  o 76.674  3.2348 59.053  4.9386  56.104  6.6213  62.752  7.4144  74.550  4.4408 78.798  4.7046 -4.248009      6.469507  
1 1 1 -14 2   8  o 81.399  2.4239 66.647  3.9459  66.756  5.5977  66.540  5.5632  81.463  3.4357 81.334  3.4200 0.1295090      4.847733  
1 1 1 -14 2   9  o 101.630 3.0251 104.203 6.1456  106.374 8.8684  102.197 8.5242  102.638 4.3202 100.621 4.2358 2.016922       6.050296  
1 1 1 -14 2   10 o 95.561  2.8455 92.114  5.4377  92.912  7.7618  91.345  7.6202  95.963  4.0442 95.159  4.0039 0.8038330      5.690943  
1 1 1 -14 2   11 o 69.746  2.0922 48.894  2.9184  48.962  4.1424  48.826  4.1121  69.794  2.9676 69.699  2.9499 0.9498596E-01  4.184337  
1 1 1 -14 2   12 o 117.645 3.5201 140.438 8.2822  139.541 11.665  141.349 11.761  117.268 4.9737 118.022 4.9825 -0.7540970     7.040166  
1 1 1 -14 2   13 o 102.390 3.0649 105.978 6.2756  104.685 8.7969  107.317 8.9554  101.757 4.3225 103.022 4.3463 -1.265114      6.129791  
1 1 1 -14 2   14 o 112.843 3.3820 129.239 7.6213  125.119 10.439  133.941 11.153  110.951 4.7041 114.734 4.8604 -3.782303      6.764034  
1 1 1 -14 2   15 o 42.307  2.0268 17.352  1.6464  20.452  2.8342  15.773  2.0226  45.019  3.1479 39.596  2.5541 5.422733       4.053675  
1 1 1 -14 2   16 o 40.458  1.3520 16.346  1.0880  17.235  1.6423  15.651  1.4525  41.427  1.9822 39.489  1.8392 1.938305       2.704017  
1 1 1 -14 2   17 o 26.127  1.5839 0.0000  0.0000  ?       ?       6.8504  0.8276  ?       ?      26.127  1.5839 ?              ?         
1 1 1 -14 2   18 o 58.838  1.8107 35.034  2.1306  35.049  3.0303  35.020  2.9963  58.846  2.5747 58.830  2.5466 0.1694107E-01  3.621418  
1 1 1 -14 2   19 o 62.907  1.9413 40.202  2.4390  38.713  3.3435  41.896  3.5659  61.678  2.7104 64.135  2.7800 -2.456593      3.882617  
1 1 1 -14 2   20 o 54.930  2.4272 31.228  2.6664  31.610  3.7838  30.851  3.7580  55.268  3.4231 54.591  3.4420 0.6771431      4.854378  
1 1 1 -14 2   22 o 16.785  1.2616 2.8660  0.4226  2.9766  0.5861  2.7464  0.6098  17.133  1.7105 16.437  1.8550 0.6958637      2.523255  
1 1 1 -14 2   23 o 44.357  1.7826 20.749  1.5556  23.280  2.1175  17.782  2.2929  47.524  2.2279 41.190  2.7833 6.333527       3.565126  
1 1 1 -14 2   24 o 4.3651  1.4661 -0.6770 0.3629  -0.2928 0.4567  -1.3354 0.5979  4.7022  2.1500 4.0280  1.9938 0.6741896      2.932170  
1 1 1 -14 2   25 o 11.444  1.4631 1.0668  0.3889  -0.1839 0.4882  3.2384  0.6433  5.1288  2.2984 17.760  1.8111 -12.63096      2.926235  
1 1 1 -14 2   26 o 16.944  2.4908 4.0288  0.8895  0.9052  1.5006  5.7209  1.1045  10.637  4.3789 23.250  2.3753 -12.61242      4.981596  
1 1 1 -14 2   27 o 25.973  1.1306 7.0919  0.5718  8.9447  0.8120  5.2692  0.8053  29.507  1.3759 22.439  1.7945 7.068146       2.261229  
1 1 1 -14 2   28 o 6.1519  1.6433 0.2762  0.2198  0.2313  0.2411  0.4974  0.5355  5.0625  1.8394 7.2414  2.7236 -2.178906      3.286512  
1 1 1 -14 2   29 o 11.119  1.9192 1.2437  0.4223  0.6794  0.5037  2.5793  0.7748  7.6543  2.6705 14.584  2.7570 -6.929280      3.838303  
1 1 1 -14 2   30 o 13.103  1.3686 2.0266  0.2852  2.1498  0.3297  1.6603  0.5683  14.413  1.1437 11.794  2.4867 2.618516       2.737118  
1 1 1 -14 2   31 o 6.3423  1.8974 0.4621  0.2592  0.4621  0.2592  ?       ?       6.3423  1.8974 ?       ?      ?              ?         
1 1 1 -14 2   32 o 13.353  1.2128 1.8828  0.3239  1.8828  0.3239  ?       ?       13.353  1.2128 ?       ?      ?              ?         
1 1 1 -14 2   33 o 11.113  1.4120 1.3462  0.3138  1.3462  0.3138  ?       ?       11.113  1.4120 ?       ?      ?              ?         
1 1 1 -14 2   34 o 7.0148  2.0192 0.1789  0.3412  -0.1020 0.3689  1.8403  0.8971  4.1950  1.9240 9.8347  3.5507 -5.639694      4.038444  
1 1 1 -14 3   1  o 91.924  3.8952 85.521  7.1512  82.615  9.8024  88.827  10.456  90.277  5.4291 93.572  5.5871 -3.295341      7.790455  
1 1 1 -14 3   2  o 126.848 5.4151 164.752 13.714  159.098 18.734  171.281 20.129  124.566 7.5195 129.129 7.7943 -4.562576      10.83020  
1 1 1 -14 3   3  o 91.472  2.7174 84.212  4.9714  84.434  7.0515  83.993  7.0098  91.591  3.8494 91.354  3.8367 0.2376251      5.434896  
1 1 1 -14 3   4  o 136.417 4.0664 188.706 11.091  185.973 15.458  191.606 15.923  135.414 5.7078 137.420 5.7935 -2.006332      8.132873  
1 1 1 -14 3   5  o 68.571  2.5056 47.637  3.2833  48.531  4.1017  46.043  5.4781  69.531  2.9495 67.611  4.0512 1.919785       5.011181  
1 1 1 -14 3   6  f 33.340  1.1492 11.090  0.7641  11.617  1.1332  10.652  1.0347  34.062  1.6635 32.618  1.5860 1.443420       2.298415  
1 1 1 -14 3   7  o 39.699  1.7756 15.758  1.4075  16.749  2.0621  14.893  1.9258  40.864  2.5232 38.535  2.4988 2.328968       3.551105  
1 1 1 -14 3   8  o 126.224 3.7666 161.523 9.5063  163.685 13.623  159.471 13.272  127.035 5.3619 125.412 5.2913 1.622581       7.533118  
1 1 1 -14 3   9  o 19.666  1.6464 3.8730  0.6476  3.8730  0.6476  ?       ?       19.666  1.6464 ?       ?      ?              ?         
1 1 1 -14 3   10 o 103.080 3.0718 107.302 6.3306  109.015 9.1015  105.697 8.8112  103.868 4.3813 102.293 4.3069 1.575310       6.143666  
1 1 1 -14 3   11 o 130.087 3.8932 172.211 10.129  173.169 14.407  171.275 14.242  130.437 5.5227 129.736 5.4889 0.7016144      7.786382  
1 1 1 -14 3   12 o 79.872  2.3908 64.100  3.8129  66.390  5.5877  62.104  5.2160  81.195  3.4409 78.550  3.3202 2.645424       4.781602  
1 1 1 -14 3   13 o 70.825  2.1279 50.396  3.0124  51.406  4.3513  49.465  4.1746  71.502  3.0428 70.148  2.9756 1.354324       4.255872  
1 1 1 -14 3   14 o 133.566 4.0266 182.724 10.754  180.262 15.018  185.315 15.406  132.662 5.6604 134.469 5.7283 -1.807831      8.053147  
1 1 1 -14 3   15 o 70.396  3.0452 50.061  4.2591  53.441  6.4785  47.487  5.6523  72.426  4.4725 68.365  4.1340 4.061874       6.090365  
1 1 1 -14 3   16 o 99.546  3.0033 100.954 5.9744  98.315  8.2456  103.871 8.6683  98.200  4.1983 100.892 4.2958 -2.691650      6.006685  
1 1 1 -14 3   17 o 73.561  2.2332 54.880  3.2843  53.810  4.5707  56.023  4.7225  72.827  3.1381 74.295  3.1782 -1.468559      4.466361  
1 1 1 -14 3   18 o 43.115  1.4142 18.719  1.2185  18.946  1.7637  18.513  1.6853  43.358  2.0339 42.871  1.9656 0.4870529      2.828464  
1 1 1 -14 3   19 o 65.573  2.5588 43.160  3.0844  41.319  3.6644  47.633  5.7128  63.624  2.8797 67.521  4.2304 -3.897774      5.117525  
1 1 1 -14 3   21 o 22.607  1.1780 5.1618  0.5323  4.9915  0.7388  5.3456  0.7677  22.221  1.6624 22.994  1.6694 -0.7736950     2.355942  
1 1 1 -14 3   22 o 34.803  1.7443 0.0000  0.0000  ?       ?       12.290  1.2142  ?       ?      34.803  1.7443 ?              ?         
1 1 1 -14 3   23 o 25.088  1.1879 6.3740  0.5941  7.1282  0.8740  5.7262  0.8100  26.468  1.6511 23.708  1.7084 2.759651       2.375828  
1 1 1 -14 3   25 o 7.4262  2.8316 0.0000  0.0000  ?       ?       0.4493  0.5850  ?       ?      7.4262  2.8316 ?              ?         
1 1 1 -14 3   26 o 21.761  1.7163 5.2185  0.6646  7.7330  0.9633  2.9343  0.9181  27.343  1.7615 16.180  2.9462 11.16300       3.432683  
1 1 1 -14 3   27 o 22.777  1.2639 5.3141  0.5757  5.3141  0.5757  ?       ?       22.777  1.2639 ?       ?      ?              ?         
1 1 1 -14 3   28 o 21.515  1.0437 4.9855  0.4282  5.6510  0.5555  4.0110  0.6722  23.492  1.1823 19.538  1.7204 3.954050       2.087495  
1 1 1 -14 3   29 o 12.203  2.0429 1.9598  0.4846  2.1622  0.5856  1.5200  0.8633  13.920  2.1034 10.486  3.5028 3.433985       4.085791  
1 1 1 -14 3   30 o 4.5108  2.1565 0.0000  0.0000  ?       ?       -0.5423 0.5452  ?       ?      4.5108  2.1565 ?              ?         
1 1 1 -14 3   31 o 10.630  1.5114 1.6533  0.2907  2.0416  0.3421  0.6425  0.5519  13.936  1.2272 7.3231  2.7625 6.613267       3.022815  
1 1 1 -14 3   32 o 13.638  2.1746 0.0000  0.0000  ?       ?       2.1988  0.5931  ?       ?      13.638  2.1746 ?              ?         
1 1 1 -14 3   34 o 6.0203  2.1496 0.4492  0.3280  0.4492  0.3280  ?       ?       6.0203  2.1496 ?       ?      ?              ?         
1 1 1 -14 4   1  o 201.189 8.9624 434.232 36.057  429.532 50.464  439.133 51.537  200.151 12.607 202.228 12.742 -2.077011      17.92471  
1 1 1 -14 4   2  o 148.112 5.4611 226.602 15.400  220.010 25.874  230.219 19.165  145.829 8.8712 150.395 6.3714 -4.565918      10.92214  
1 1 1 -14 4   3  o 180.447 5.4289 333.890 19.592  334.085 27.740  333.695 27.676  180.496 7.6843 180.399 7.6708 0.9764099E-01  10.85773  
1 1 1 -14 4   4  o 34.657  1.1999 12.041  0.8304  11.708  1.1987  12.348  1.1514  34.194  1.7528 35.119  1.6392 -0.9255295     2.399880  
1 1 1 -14 4   5  o 37.676  1.2443 13.877  0.9214  16.017  1.4792  12.520  1.1778  39.991  1.8494 35.362  1.6654 4.628937       2.488700  
1 1 1 -14 4   6  o 56.836  1.7448 32.303  1.9772  33.485  2.9334  31.318  2.6766  57.782  2.5384 55.890  2.3946 1.891666       3.489582  
1 1 1 -14 4   7  o 79.249  3.3515 63.324  5.3017  61.227  7.2320  65.761  7.7952  77.850  4.6448 80.647  4.8329 -2.797333      6.703070  
1 1 1 -14 4   8  o 133.003 3.9732 179.534 10.562  183.704 15.277  175.716 14.618  134.458 5.6811 131.547 5.5560 2.910568       7.946359  
1 1 1 -14 4   9  o 17.259  1.7162 2.9833  0.5924  2.9833  0.5924  ?       ?       17.259  1.7162 ?       ?      ?              ?         
1 1 1 -14 4   10 o 155.773 4.6932 248.523 14.621  249.525 20.794  247.544 20.562  156.070 6.6617 155.476 6.6126 0.5933075      9.386358  
1 1 1 -14 4   11 o 46.213  1.4719 21.363  1.3572  22.080  2.0015  20.753  1.8465  46.926  2.1326 45.500  2.0292 1.425941       2.943730  
1 1 1 -14 4   12 o 82.138  2.4694 67.844  4.0506  69.807  5.9231  66.120  5.5518  83.241  3.5578 81.035  3.4256 2.206215       4.938895  
1 1 1 -14 4   13 o 98.276  2.9349 97.546  5.7658  99.299  8.3104  95.918  8.0063  99.117  4.1922 97.435  4.1085 1.681679       5.869807  
1 1 1 -14 4   14 o 55.554  1.7212 31.004  1.9123  30.692  2.6867  31.325  2.7225  55.271  2.4305 55.837  2.4379 -0.5662193     3.442487  
1 1 1 -14 4   15 o 105.836 4.6097 116.477 9.7449  119.727 14.216  113.595 13.385  107.153 6.6333 104.519 6.4029 2.633476       9.219443  
1 1 1 -14 4   16 o 69.112  2.1042 48.201  2.9066  46.892  4.0216  49.634  4.2057  68.136  2.9511 70.088  3.0003 -1.952370      4.208444  
1 1 1 -14 4   17 o 42.795  1.4337 18.420  1.2266  17.691  1.7097  19.193  1.7607  41.922  2.0391 43.668  2.0160 -1.746147      2.867446  
1 1 1 -14 4   18 o 50.770  1.6268 26.048  1.6517  25.611  2.3355  26.485  2.3362  50.340  2.3197 51.200  2.2814 -0.8601761     3.253621  
1 1 1 -14 4   19 o 82.541  3.7063 73.079  6.1177  72.667  8.5761  73.506  8.7294  82.340  5.2077 82.742  5.2751 -0.4019165     7.412594  
1 1 1 -14 4   20 o 7.0723  2.8496 0.0000  0.0000  ?       ?       0.2458  0.6202  ?       ?      7.0723  2.8496 ?              ?         
1 1 1 -14 4   21 o 71.574  2.2402 53.392  3.2068  53.021  4.5206  53.768  4.5497  71.323  3.1691 71.825  3.1672 -0.5021210     4.480453  
1 1 1 -14 4   22 o 6.5500  1.7258 0.4511  0.2293  0.4511  0.2293  ?       ?       6.5500  1.7258 ?       ?      ?              ?         
1 1 1 -14 4   23 o 45.645  1.4616 21.317  1.3311  23.088  1.9641  19.813  1.8102  47.386  2.0725 43.903  2.0616 3.483547       2.923228  
1 1 1 -14 4   24 o 12.018  1.3208 0.7691  0.2270  0.4769  0.2409  3.0968  0.6798  6.7022  1.7702 17.335  1.9608 -10.63248      2.641664  
1 1 1 -14 4   25 o 8.3356  1.9331 0.6435  0.2627  0.6347  0.2763  0.7259  0.8463  7.6977  1.8211 8.9735  3.4104 -1.275777      3.866144  
1 1 1 -14 4   26 o 20.018  1.8160 0.0000  0.0000  ?       ?       4.1664  0.7271  ?       ?      20.018  1.8160 ?              ?         
1 1 1 -14 4   27 o 8.8905  1.4885 1.1189  0.2734  1.3897  0.3058  0.0415  0.6099  11.629  1.3147 6.1518  2.6709 5.477332       2.976938  
1 1 1 -14 4   28 o 11.331  1.3320 1.3275  0.3019  1.3275  0.3019  ?       ?       11.331  1.3320 ?       ?      ?              ?         
1 1 1 -14 4   29 o 10.399  1.6568 1.2091  0.4280  0.0549  0.5868  2.5217  0.6258  5.8250  2.5717 14.974  2.0895 -9.148711      3.313592  
1 1 1 -14 4   30 o 13.593  2.2195 0.0000  0.0000  ?       ?       2.1276  0.6034  ?       ?      13.593  2.2195 ?              ?         
1 1 1 -14 4   31 o 12.503  1.4720 2.0048  0.2987  2.2382  0.3524  1.4094  0.5628  14.586  1.2081 10.420  2.6847 4.166101       2.944010  
1 1 1 -14 4   32 o 21.148  1.2329 4.7467  0.5215  4.7467  0.5215  ?       ?       21.148  1.2329 ?       ?      ?              ?         
1 1 1 -14 4   33 o 8.5545  1.5767 1.1644  0.3969  1.6515  0.4426  -0.8366 0.8971  11.909  1.8582 5.1996  2.5478 6.709653       3.153442  
1 1 1 -14 5   1  o 54.697  2.3915 30.072  2.6139  30.101  3.7782  30.045  3.6200  54.717  3.4525 54.678  3.3104 0.3952789E-01  4.783087  
1 1 1 -14 5   2  o 90.459  2.6926 81.440  4.8284  89.015  7.4463  75.945  6.3426  94.025  3.9597 86.892  3.6497 7.132256       5.385131  
1 1 1 -14 5   3  o 66.243  1.9974 44.033  2.6463  43.773  3.7439  44.293  3.7409  66.046  2.8343 66.439  2.8153 -0.3923645     3.994857  
1 1 1 -14 5   4  o 67.178  2.0199 45.289  2.7138  44.988  3.8321  45.591  3.8436  66.954  2.8618 67.402  2.8513 -0.4475937     4.039712  
1 1 1 -14 5   5  o 41.683  1.3492 17.372  1.1218  17.814  1.6563  16.997  1.5247  42.170  1.9638 41.195  1.8506 0.9749489      2.698372  
1 1 1 -14 5   6  o 44.068  1.9466 19.446  1.7113  18.935  2.3260  20.049  2.5269  43.443  2.6770 44.693  2.8269 -1.250469      3.893293  
1 1 1 -14 5   7  o 177.789 7.8228 334.689 27.809  339.495 39.871  330.137 38.806  178.963 11.140 176.616 10.986 2.347107       15.64558  
1 1 1 -14 5   8  o 134.720 4.0291 184.363 10.850  188.172 15.661  180.847 15.046  136.035 5.7563 133.406 5.6391 2.629486       8.058190  
1 1 1 -14 5   9  o 102.808 3.0642 106.532 6.2901  110.374 9.2202  103.188 8.6029  104.520 4.4108 101.096 4.2548 3.424141       6.128478  
1 1 1 -14 5   10 o 44.701  1.4595 19.296  1.2714  23.312  2.1072  16.997  1.5942  48.218  2.1851 41.185  1.9355 7.033360       2.919010  
1 1 1 -14 5   11 o 45.517  1.4806 20.780  1.3472  20.479  1.9280  21.068  1.8832  45.192  2.1331 45.842  2.0541 -0.6497040     2.961276  
1 1 1 -14 5   12 o 100.680 3.0055 102.415 6.0512  103.224 8.6335  101.635 8.4839  101.065 4.2712 100.295 4.2295 0.7707367      6.010974  
1 1 1 -14 5   13 o 117.867 3.5309 141.170 8.3219  142.866 11.911  139.551 11.632  118.547 5.0236 117.187 4.9631 1.360329       7.061763  
1 1 1 -14 5   14 o 35.977  1.3297 12.752  0.9432  14.324  1.4928  11.707  1.2168  37.784  1.9755 34.169  1.7806 3.614449       2.659500  
1 1 1 -14 5   15 o 94.260  4.0958 91.844  7.7174  93.184  11.126  90.602  10.714  94.884  5.8628 93.636  5.7212 1.247971       8.191684  
1 1 1 -14 5   16 o 85.934  2.5999 74.789  4.4536  78.646  6.6291  71.616  6.0126  87.909  3.7705 83.960  3.5807 3.949387       5.199749  
1 1 1 -14 5   17 o 51.290  1.6321 26.523  1.6734  25.663  2.3254  27.448  2.4100  50.429  2.3056 52.152  2.3106 -1.723587      3.264136  
1 1 1 -14 5   18 o 66.340  2.0198 44.783  2.6794  44.711  3.7533  44.858  3.8264  66.296  2.8307 66.384  2.8820 -0.8851624E-01 4.039682  
1 1 1 -14 5   19 o 30.900  1.7373 9.5689  1.0568  12.263  1.5926  7.4490  1.4127  34.764  2.2906 27.035  2.6127 7.728531       3.474595  
1 1 1 -14 5   20 o 41.954  1.3518 17.802  1.1332  18.937  1.6340  16.751  1.5729  43.246  1.8891 40.662  1.9341 2.584568       2.703648  
1 1 1 -14 5   21 o 40.982  1.3369 17.019  1.0940  18.380  1.5942  15.808  1.5040  42.532  1.8741 39.433  1.9070 3.099216       2.673781  
1 1 1 -14 5   22 o 28.533  1.1182 8.3038  0.6274  8.5581  0.8234  7.9517  0.9687  29.095  1.4150 27.970  1.7317 1.125038       2.236302  
1 1 1 -14 5   23 o 36.447  1.2486 12.935  0.8886  16.898  1.4570  10.588  1.1213  40.676  1.7910 32.218  1.7403 8.458176       2.497262  
1 1 1 -14 5   24 f 36.685  1.8500 0.0000  0.0000  ?       ?       13.824  1.3573  ?       ?      36.685  1.8500 ?              ?         
1 1 1 -14 5   25 o 30.170  1.5721 9.6387  0.9371  10.496  1.2731  8.6245  1.3844  31.781  2.0029 28.559  2.4238 3.221716       3.144277  
1 1 1 -14 5   26 o 15.334  1.1725 2.0193  0.2885  1.7793  0.3162  3.2084  0.7040  13.216  1.1965 17.453  2.0168 -4.237472      2.345028  
1 1 1 -14 5   27 o 23.356  1.0171 5.4599  0.4471  5.1335  0.5401  6.1702  0.7968  22.395  1.2059 24.317  1.6383 -1.922213      2.034249  
1 1 1 -14 5   29 o 18.535  1.1654 3.8470  0.3931  4.1175  0.4799  3.2950  0.6855  19.878  1.2071 17.191  1.9937 2.686064       2.330706  
1 1 1 -14 5   30 o 14.398  1.2480 1.9200  0.3066  1.6235  0.3432  3.0908  0.6820  12.352  1.3893 16.445  2.0736 -4.093119      2.496007  
1 1 1 -14 5   31 o 12.776  1.3357 1.7410  0.3413  1.7410  0.3413  ?       ?       12.776  1.3357 ?       ?      ?              ?         
1 1 1 -14 5   32 o 7.1479  1.5939 0.7145  0.2826  0.8891  0.3260  0.1874  0.5664  8.5772  1.9451 5.7187  2.5255 2.858444       3.187719  
1 1 1 -14 5   33 o 8.8902  1.3588 1.1895  0.4252  2.1832  0.4783  -2.5486 0.9278  13.700  1.7457 4.0800  2.0828 9.620325       2.717652  
1 1 1 -14 6   1  o 84.183  5.0266 0.0000  0.0000  ?       ?       71.691  8.4632  ?       ?      84.183  5.0266 ?              ?         
1 1 1 -14 6   2  o 60.988  1.8466 37.290  2.2510  37.822  3.2505  36.800  3.1203  61.403  2.6468 60.573  2.5756 0.8303871      3.693190  
1 1 1 -14 6   3  o 40.495  1.3113 16.341  1.0589  15.373  1.4320  17.508  1.5730  39.179  1.8276 41.810  1.8811 -2.630978      2.622658  
1 1 1 -14 6   4  o 80.528  2.4058 65.019  3.8675  62.600  5.2791  67.823  5.6822  78.922  3.3445 82.134  3.4591 -3.212067      4.811531  
1 1 1 -14 6   5  o 58.596  1.7863 34.256  2.0842  36.276  3.1277  32.643  2.7952  60.136  2.6005 57.055  2.4496 3.080856       3.572526  
1 1 1 -14 6   6  o 205.061 9.1909 454.252 37.685  460.997 53.998  447.846 52.619  206.451 13.078 203.672 12.917 2.778717       18.38174  
1 1 1 -14 6   7  o 85.653  2.5752 73.831  4.4109  72.468  6.1816  75.245  6.2960  84.848  3.6427 86.459  3.6410 -1.611008      5.150392  
1 1 1 -14 6   8  o 36.925  1.2760 13.662  0.9420  13.369  1.3385  13.950  1.3260  36.532  1.8320 37.319  1.7766 -0.7874336     2.551953  
1 1 1 -14 6   9  o 77.001  2.3139 59.511  3.5570  61.667  5.2206  57.644  4.8597  78.291  3.3341 75.711  3.2093 2.579765       4.627718  
1 1 1 -14 6   10 o 119.222 3.5683 143.635 8.4793  151.402 12.635  137.270 11.438  122.097 5.1740 116.347 4.9154 5.750778       7.136583  
1 1 1 -14 6   11 o 99.903  2.9921 100.803 5.9757  98.666  8.3021  103.101 8.6080  98.813  4.2009 100.994 4.2617 -2.181000      5.984102  
1 1 1 -14 6   12 o 75.068  2.7866 55.639  3.8376  59.960  7.1134  53.864  4.5578  76.952  4.6220 73.184  3.1139 3.767967       5.573099  
1 1 1 -14 6   13 o 55.006  1.6817 30.333  1.8453  29.717  2.5106  31.056  2.7215  54.407  2.3073 55.605  2.4472 -1.198818      3.363354  
1 1 1 -14 6   14 o 128.531 5.6541 174.725 14.520  179.913 21.114  170.070 20.000  130.240 8.1056 126.822 7.8851 3.418015       11.30823  
1 1 1 -14 6   15 f 20.191  1.2747 4.4908  0.4625  5.3283  0.5791  3.0157  0.7686  23.063  1.2555 17.319  2.2188 5.744061       2.549408  
1 1 1 -14 6   16 o 11.104  1.3787 1.2363  0.3062  1.2363  0.3062  ?       ?       11.104  1.3787 ?       ?      ?              ?         
1 1 1 -14 6   17 o 25.365  1.2828 6.4535  0.6508  6.4535  0.6508  ?       ?       25.365  1.2828 ?       ?      ?              ?         
1 1 1 -14 6   18 o 53.684  2.4152 28.969  2.5564  33.643  4.0533  25.882  3.2941  57.142  3.5467 50.227  3.2792 6.915268       4.830362  
1 1 1 -14 6   19 o 35.695  1.2178 12.895  0.8666  13.615  1.2020  12.115  1.2505  36.752  1.6353 34.639  1.8050 2.112900       2.435584  
1 1 1 -14 6   20 o 26.096  1.1178 7.0320  0.5699  8.0455  0.7686  5.7945  0.8493  28.265  1.3596 23.928  1.7746 4.336843       2.235604  
1 1 1 -14 6   21 o 11.493  1.6425 1.6443  0.2862  1.8026  0.3173  0.9547  0.6625  13.381  1.1858 9.6053  3.0634 3.775692       3.284937  
1 1 1 -14 6   22 o 19.651  1.3947 3.1507  0.3755  2.8973  0.3981  5.1965  1.1311  16.949  1.1744 22.353  2.5301 -5.404554      2.789344  
1 1 1 -14 6   23 o 18.313  1.2022 3.5303  0.3849  3.6577  0.4516  3.1919  0.7360  19.031  1.1865 17.596  2.0913 1.434416       2.404460  
1 1 1 -14 6   24 o 12.629  1.1488 1.6123  0.2902  1.6123  0.2902  ?       ?       12.629  1.1488 ?       ?      ?              ?         
1 1 1 -14 6   26 o 11.734  1.3155 0.5271  0.2487  0.0777  0.2652  3.8037  0.7161  4.4505  1.8378 19.018  1.8828 -14.56732      2.631050  
1 1 1 -14 6   27 o 20.509  1.1883 4.3040  0.4874  4.3040  0.4874  ?       ?       20.509  1.1883 ?       ?      ?              ?         
1 1 1 -14 6   28 o 20.158  1.9738 4.9123  0.7327  6.6439  1.0561  3.3054  1.0174  24.354  2.1682 15.963  3.2988 8.390840       3.947594  
1 1 1 -14 6   29 f 13.958  1.4515 2.3444  0.3265  2.5286  0.3818  1.8431  0.6297  15.592  1.2243 12.323  2.6321 3.269082       2.902909  
1 1 1 -14 6   30 o 8.4957  1.8795 0.8316  0.3109  0.8316  0.3109  ?       ?       8.4957  1.8795 ?       ?      ?              ?         
1 1 1 -14 6   31 o 5.0314  1.5777 0.0732  0.2717  0.1117  0.3033  -0.0836 0.6118  4.6186  1.9394 5.4442  2.4890 -0.8256302     3.155366  
1 1 1 -14 6   32 o 15.238  1.6539 3.3004  0.4331  5.0955  0.5864  1.1453  0.6425  21.719  1.3499 8.7577  3.0198 12.96094       3.307812  
1 1 1 -14 6   33 o 12.448  1.5062 1.7325  0.3750  1.7325  0.3750  ?       ?       12.448  1.5062 ?       ?      ?              ?         
1 1 1 -14 7   1  o 75.521  3.1821 0.0000  0.0000  ?       ?       57.308  4.8064  ?       ?      75.521  3.1821 ?              ?         
1 1 1 -14 7   2  o 20.084  1.0994 4.0360  0.4416  4.0360  0.4416  ?       ?       20.084  1.0994 ?       ?      ?              ?         
1 1 1 -14 7   3  o 59.917  1.7957 35.897  2.1476  37.736  3.1608  34.320  2.9269  61.335  2.5767 58.499  2.5017 2.836754       3.591306  
1 1 1 -14 7   4  o 71.048  2.5793 51.416  3.5199  53.166  4.4443  48.472  5.7653  72.756  3.0543 69.341  4.1572 3.414970       5.158592  
1 1 1 -14 7   5  o 187.185 7.1379 361.900 24.595  382.416 44.906  353.108 29.396  189.246 11.864 185.123 7.9395 4.123169       14.27577  
1 1 1 -14 7   6  o 112.784 4.8100 128.057 10.714  143.124 16.830  117.791 13.893  118.150 7.1221 107.417 6.4668 10.73231       9.619956  
1 1 1 -14 7   7  o 74.826  2.2415 54.740  3.2820  49.363  4.1553  63.657  5.3513  70.100  2.9639 79.553  3.3633 -9.452995      4.482915  
1 1 1 -14 7   8  o 53.903  1.6369 29.128  1.7643  29.912  2.5222  28.377  2.4689  54.614  2.3091 53.193  2.3207 1.420197       3.273757  
1 1 1 -14 7   9  o 162.554 4.9038 271.461 15.943  270.869 22.492  272.059 22.601  162.382 6.9256 162.727 6.9444 -0.3446655     9.807626  
1 1 1 -14 7   10 o 87.847  2.6198 77.725  4.5984  76.029  6.3407  79.606  6.6787  86.848  3.6505 88.847  3.7585 -1.998642      5.239514  
1 1 1 -14 7   11 o 16.377  1.2355 2.6843  0.4047  2.6843  0.4047  ?       ?       16.377  1.2355 ?       ?      ?              ?         
1 1 1 -14 7   12 o 92.044  2.7438 85.541  5.0503  84.938  7.0726  86.169  7.2140  91.719  3.8556 92.370  3.9049 -0.6508255     5.487649  
1 1 1 -14 7   13 o 83.245  2.4982 69.846  4.1505  67.443  5.6550  72.652  6.1108  81.714  3.4603 84.775  3.6041 -3.061310      4.996316  
1 1 1 -14 7   14 o 65.029  2.7780 42.603  3.5874  40.275  4.7495  45.696  5.4740  63.016  3.7685 67.042  4.0826 -4.025990      5.556007  
1 1 1 -14 7   15 o 141.818 4.3582 210.264 12.361  210.708 17.507  209.822 17.456  141.964 6.1662 141.671 6.1607 0.2932129      8.716393  
1 1 1 -14 7   16 o 37.907  1.2760 14.442  0.9620  14.404  1.2934  14.489  1.4392  37.861  1.7081 37.952  1.8961 -0.9093475E-01 2.552025  
1 1 1 -14 7   17 o 57.339  1.7761 33.171  2.0326  35.425  2.9933  31.243  2.7687  59.134  2.5310 55.545  2.4923 3.589462       3.552125  
1 1 1 -14 7   18 f 23.142  1.9898 3.3478  0.7017  2.0258  0.7618  10.746  1.8024  13.839  2.8502 32.446  2.7775 -18.60703      3.979693  
1 1 1 -14 7   19 o 14.483  1.2659 1.5165  0.2841  1.2339  0.3064  3.2491  0.7587  11.073  1.3838 17.893  2.1201 -6.819854      2.531711  
1 1 1 -14 7   20 o 31.839  1.1835 10.289  0.7500  11.470  1.0619  9.1142  1.0593  33.689  1.5761 29.990  1.7661 3.698566       2.367094  
1 1 1 -14 7   21 o 32.471  1.1612 10.601  0.7386  10.280  0.9467  11.100  1.1808  31.887  1.4845 33.054  1.7861 -1.166317      2.322475  
1 1 1 -14 7   22 o 9.1468  3.7467 0.0000  0.0000  ?       ?       0.4639  1.0932  ?       ?      9.1468  3.7467 ?              ?         
1 1 1 -14 7   23 o 27.275  1.1267 7.7103  0.6005  8.2860  0.7896  6.9206  0.9248  28.569  1.3820 25.981  1.7798 2.587755       2.253334  
1 1 1 -14 7   24 o 48.374  2.2890 25.325  2.1934  28.770  3.4014  22.872  2.8697  51.013  3.3339 45.735  3.1373 5.277672       4.577923  
1 1 1 -14 7   25 o 25.646  1.1853 6.7746  0.5889  9.2067  0.8727  4.7410  0.7980  29.963  1.4562 21.330  1.8706 8.633247       2.370571  
1 1 1 -14 7   26 o 17.953  1.2515 3.7136  0.4011  4.5161  0.5082  2.3893  0.6529  21.008  1.2096 14.898  2.1912 6.109339       2.502931  
1 1 1 -14 7   27 o 11.409  1.7569 2.1371  0.3680  2.4807  0.3964  -0.0061 0.9899  15.512  1.2776 7.3053  3.2734 8.206800       3.513856  
1 1 1 -14 7   29 o 5.9961  2.6498 0.0000  0.0000  ?       ?       0.0861  0.6249  ?       ?      5.9961  2.6498 ?              ?         
1 1 1 -14 7   30 o 13.190  1.3461 1.8511  0.3551  1.8511  0.3551  ?       ?       13.190  1.3461 ?       ?      ?              ?         
1 1 1 -14 7   32 o 15.817  1.9382 3.4409  0.4977  3.5854  0.5794  3.0343  0.9722  17.898  1.6185 13.735  3.5224 4.163477       3.876411  
1 1 1 -14 8   1  o 96.631  4.0688 0.0000  0.0000  ?       ?       94.142  7.8636  ?       ?      96.631  4.0688 ?              ?         
1 1 1 -14 8   2  o 73.056  2.1774 53.393  3.1719  56.474  4.7115  50.838  4.2897  74.968  3.1423 71.143  3.0149 3.825951       4.354703  
1 1 1 -14 8   3  o 141.501 4.2323 203.678 11.975  206.547 17.152  200.949 16.726  142.459 6.0200 140.544 5.9506 1.915588       8.464669  
1 1 1 -14 8   4  o 110.464 4.6410 123.327 10.253  123.327 10.253  ?       ?       110.464 4.6410 ?       ?      ?              ?         
1 1 1 -14 8   5  o 142.172 6.1358 209.098 17.398  219.607 25.793  200.325 23.566  145.317 8.8747 139.026 8.4754 6.291168       12.27164  
1 1 1 -14 8   6  o 23.883  1.2111 5.7084  0.5785  5.7084  0.5785  ?       ?       23.883  1.2111 ?       ?      ?              ?         
1 1 1 -14 8   7  o 92.081  2.7403 85.393  5.0432  87.641  7.2956  83.335  6.9792  93.233  3.9126 90.928  3.8378 2.305481       5.480588  
1 1 1 -14 8   8  o 113.775 3.3922 131.098 7.7171  129.688 10.776  132.582 11.057  113.159 4.7615 114.392 4.8327 -1.233925      6.784352  
1 1 1 -14 8   9  o 50.580  1.5732 25.381  1.5812  28.140  2.4089  23.292  2.0959  52.966  2.2741 48.194  2.1745 4.771549       3.146384  
1 1 1 -14 8   10 o 33.745  1.1855 11.434  0.7925  11.619  1.0556  11.195  1.1997  34.062  1.5496 33.428  1.7945 0.6344452      2.370923  
1 1 1 -14 8   11 o 72.187  2.1610 52.386  3.1183  51.797  4.3309  53.020  4.4935  71.772  3.0172 72.603  3.0946 -0.8316879     4.322001  
1 1 1 -14 8   12 o 49.173  1.5338 24.228  1.5046  23.739  2.0471  24.803  2.2188  48.639  2.1044 49.706  2.2319 -1.067471      3.067554  
1 1 1 -14 8   13 o 156.208 7.0993 266.950 22.164  261.398 30.674  273.016 32.062  154.677 9.9155 157.740 10.163 -3.062698      14.19860  
1 1 1 -14 8   14 o 131.345 3.9976 178.560 10.501  177.565 14.752  179.582 14.950  130.992 5.6310 131.698 5.6757 -0.7063446     7.995125  
1 1 1 -14 8   15 f 111.014 3.3784 127.071 7.4925  131.234 10.914  123.360 10.304  112.683 4.8427 109.344 4.7119 3.338341       6.756795  
1 1 1 -14 8   16 f 65.099  1.9843 42.913  2.5808  44.703  3.7545  41.310  3.5535  66.376  2.8282 63.822  2.7840 2.554089       3.968518  
1 1 1 -14 8   17 o 15.136  2.2128 2.7458  0.7715  4.7157  1.0036  -0.0992 1.2061  21.577  2.3257 8.6951  3.7652 12.88186       4.425567  
1 1 1 -14 8   18 o 32.524  1.1675 10.641  0.7443  10.555  0.9597  10.771  1.1789  32.384  1.4818 32.663  1.8046 -0.2785721     2.335032  
1 1 1 -14 8   19 o 56.262  2.1797 32.679  2.3110  33.086  4.0049  32.475  2.8296  56.199  3.5631 56.325  2.5118 -0.1258850     4.359467  
1 1 1 -14 8   20 o 25.780  1.8709 0.0000  0.0000  ?       ?       6.7569  0.9646  ?       ?      25.780  1.8709 ?              ?         
1 1 1 -14 8   21 o 43.388  1.4254 19.282  1.2344  19.266  1.6933  19.301  1.8035  43.401  1.9507 43.375  2.0790 0.2627563E-01  2.850868  
1 1 1 -14 8   22 o 20.558  1.8867 5.3331  0.5411  5.9193  0.6110  3.2021  1.1650  24.199  1.2625 16.916  3.5560 7.282824       3.773487  
1 1 1 -14 8   23 o 26.273  1.2802 7.0897  0.6718  7.4934  0.9480  6.6824  0.9521  27.046  1.7525 25.500  1.8668 1.546291       2.560489  
1 1 1 -14 8   24 o 6.1200  2.0069 0.3780  0.2834  0.3780  0.2834  ?       ?       6.1200  2.0069 ?       ?      ?              ?         
1 1 1 -14 8   25 f 4.0875  2.0375 0.0000  0.0000  ?       ?       -1.6248 0.6720  ?       ?      4.0875  2.0375 ?              ?         
1 1 1 -14 8   26 o 28.998  1.1652 8.8374  0.6686  9.2868  0.8987  8.2805  1.0004  29.933  1.5011 28.063  1.7825 1.869993       2.330384  
1 1 1 -14 8   27 o 12.010  3.1144 1.8435  0.7542  1.8435  0.7542  ?       ?       12.010  3.1144 ?       ?      ?              ?         
1 1 1 -14 8   28 o 4.3135  1.8695 0.0138  0.2979  0.0138  0.2979  ?       ?       4.3135  1.8695 ?       ?      ?              ?         
1 1 1 -14 8   29 o 9.1876  1.7111 1.0544  0.2780  1.0801  0.3055  0.9309  0.6697  10.010  1.5262 8.3652  3.0630 1.644665       3.422155  
1 1 1 -14 8   30 o 9.1642  1.7541 1.0708  0.2931  1.0789  0.3276  1.0379  0.6564  9.7399  1.7449 8.5884  3.0435 1.151545       3.508205  
1 1 1 -14 8   31 f 10.466  1.7435 1.4870  0.3423  1.5506  0.4044  1.3260  0.6433  11.641  1.7368 9.2916  3.0238 2.349238       3.487092  
1 1 1 -14 9   1  f 134.705 5.0158 183.171 12.442  194.032 22.776  178.551 14.855  136.861 8.3207 132.549 5.6035 4.312286       10.03162  
1 1 1 -14 9   2  o 56.239  1.7048 31.619  1.9140  33.452  2.8130  30.039  2.6117  57.749  2.4356 54.728  2.3861 3.021458       3.409575  
1 1 1 -14 9   3  o 40.387  1.3006 16.125  1.0333  15.231  1.3298  17.487  1.6415  38.998  1.7049 41.776  1.9646 -2.778286      2.601269  
1 1 1 -14 9   4  o 72.022  3.0735 52.131  4.4131  55.483  6.5697  49.375  5.9573  74.107  4.4325 69.937  4.2591 4.170372       6.147099  
1 1 1 -14 9   5  f 72.829  2.1838 52.803  3.1599  57.649  4.8166  49.141  4.1869  75.723  3.1804 69.934  2.9935 5.789230       4.367572  
1 1 1 -14 9   6  o 98.888  2.9469 98.514  5.8192  102.231 8.5212  95.265  7.9661  100.617 4.2344 97.159  4.0995 3.458641       5.893767  
1 1 1 -14 9   7  o 172.498 5.2198 306.638 18.000  312.560 25.918  301.121 25.018  174.061 7.4452 170.935 7.3181 3.126068       10.43964  
1 1 1 -14 9   8  f 37.648  1.2584 14.114  0.9357  13.678  1.2218  14.733  1.4552  36.953  1.6531 38.342  1.8976 -1.388985      2.516717  
1 1 1 -14 9   9  o 95.434  2.8526 90.981  5.3977  85.055  7.0966  99.115  8.3142  91.823  3.8643 99.046  4.1972 -7.222137      5.705159  
1 1 1 -14 9   10 o 74.840  2.2437 55.971  3.3429  60.169  5.0300  52.650  4.4739  77.325  3.2525 72.355  3.0917 4.970230       4.487438  
1 1 1 -14 9   11 o 117.832 3.5342 141.379 8.3281  142.625 11.869  140.170 11.688  118.336 5.0150 117.327 4.9811 1.008598       7.068353  
1 1 1 -14 9   12 o 109.817 4.7550 125.115 10.416  120.292 14.127  130.861 15.418  107.606 6.5641 112.027 6.8812 -4.420502      9.509936  
1 1 1 -14 9   13 o 63.635  1.9502 40.539  2.4722  43.981  3.7029  37.772  3.3208  66.047  2.8032 61.223  2.7120 4.823475       3.900414  
1 1 1 -14 9   14 o 38.536  1.9260 0.0000  0.0000  ?       ?       14.921  1.4844  ?       ?      38.536  1.9260 ?              ?         
1 1 1 -14 9   15 o 64.093  1.9557 41.573  2.5055  43.054  3.6193  40.211  3.4718  65.184  2.7762 63.002  2.7553 2.182739       3.911430  
1 1 1 -14 9   16 o 30.999  1.4732 9.6534  0.9134  9.6534  0.9134  ?       ?       30.999  1.4732 ?       ?      ?              ?         
1 1 1 -14 9   17 o 51.761  2.3554 27.379  2.4271  30.109  3.6523  25.220  3.2481  54.029  3.3799 49.492  3.2815 4.537498       4.710837  
1 1 1 -14 9   18 o 47.850  1.5485 22.989  1.4725  25.892  2.2401  20.781  1.9541  50.467  2.2193 45.233  2.1600 5.234604       3.096962  
1 1 1 -14 9   19 o 35.235  1.8794 0.0000  0.0000  ?       ?       12.605  1.3244  ?       ?      35.235  1.8794 ?              ?         
1 1 1 -14 9   20 o 31.269  1.1793 9.9456  0.7235  10.085  0.9404  9.7432  1.1326  31.582  1.4889 30.956  1.8294 0.6263046      2.358683  
1 1 1 -14 9   21 o 51.644  1.6474 27.393  1.6936  30.059  2.5503  25.290  2.2651  53.843  2.3683 49.444  2.2906 4.399181       3.294761  
1 1 1 -14 9   22 o 34.204  1.2610 11.366  0.8397  15.546  1.3784  8.9001  1.0588  38.948  1.7696 29.459  1.7971 9.489279       2.522073  
1 1 1 -14 9   23 o 22.657  1.6298 5.7242  0.6721  6.4277  0.8334  4.4155  1.1368  25.031  1.6648 20.282  2.8023 4.748451       3.259515  
1 1 1 -14 9   24 o 8.3475  1.1740 1.0418  0.2869  1.6487  0.3145  -1.9666 0.7003  12.727  1.2357 3.9681  1.9966 8.758714       2.348065  
1 1 1 -14 9   25 o 22.995  1.1090 5.4231  0.4808  5.2879  0.5863  5.7004  0.8399  22.701  1.2914 23.289  1.8032 -0.5886097     2.217928  
1 1 1 -14 9   26 o 11.665  2.3867 1.8082  0.6532  2.4002  0.8237  0.8052  1.0722  14.209  2.9925 9.1202  3.7189 5.089109       4.773416  
1 1 1 -14 9   27 o 7.7879  3.0410 0.0000  0.0000  ?       ?       0.6744  0.6847  ?       ?      7.7879  3.0410 ?              ?         
1 1 1 -14 9   28 o 11.341  1.4805 1.3667  0.3358  1.3667  0.3358  ?       ?       11.341  1.4805 ?       ?      ?              ?         
1 1 1 -14 9   29 o 8.9992  1.8508 0.9287  0.3217  0.9287  0.3217  ?       ?       8.9992  1.8508 ?       ?      ?              ?         
1 1 1 -14 9   30 o 21.079  1.2227 5.1388  0.4800  5.6488  0.6045  4.2684  0.7898  23.012  1.3135 19.146  2.0626 3.866598       2.445312  
1 1 1 -14 9   31 o 8.1445  2.1762 0.1228  0.3178  -0.1136 0.3321  2.6955  1.0956  4.0414  1.8428 12.248  3.9431 -8.206087      4.352413  
1 1 1 -14 9   32 o 6.1547  2.7290 0.0000  0.0000  ?       ?       0.3480  0.6704  ?       ?      6.1547  2.7290 ?              ?         
1 1 1 -14 10  1  o 38.923  1.2662 14.600  0.9484  13.222  1.1680  17.267  1.6249  36.336  1.6072 41.511  1.9572 -5.174450      2.532485  
1 1 1 -14 10  2  o 111.073 3.3098 124.464 7.3364  130.210 10.819  119.574 9.9817  113.414 4.7699 108.732 4.5900 4.681824       6.619700  
1 1 1 -14 10  3  o 124.916 5.3581 160.862 13.383  159.017 18.677  162.809 19.185  124.209 7.5184 125.623 7.6361 -1.413177      10.71616  
1 1 1 -14 10  4  o 161.390 5.9800 274.693 18.662  288.626 23.952  253.169 29.770  167.549 7.1478 155.231 9.5891 12.31824       11.95999  
1 1 1 -14 10  5  o 28.769  1.2274 8.2635  0.6875  11.075  1.0182  5.9083  0.9319  33.257  1.5308 24.282  1.9190 8.974834       2.454789  
1 1 1 -14 10  6  o 76.913  2.2991 59.266  3.5261  62.773  5.2392  56.361  4.7673  78.975  3.3170 74.852  3.1845 4.123428       4.598220  
1 1 1 -14 10  7  o 103.147 3.0754 107.534 6.3407  105.717 8.7930  109.502 9.1521  102.253 4.2996 104.041 4.3983 -1.787979      6.150741  
1 1 1 -14 10  8  o 37.819  1.2797 14.218  0.9632  16.332  1.4294  12.459  1.3037  40.376  1.7701 35.262  1.8485 5.113800       2.559375  
1 1 1 -14 10  9  o 93.630  2.7940 88.323  5.2251  91.607  7.6310  85.423  7.1694  95.254  4.0056 92.006  3.8962 3.247711       5.587953  
1 1 1 -14 10  10 o 164.050 4.9951 278.735 16.380  284.680 23.637  273.242 22.721  165.675 7.1336 162.425 6.9942 3.249741       9.990281  
1 1 1 -14 10  11 o 22.069  1.3895 4.5680  0.5253  4.2969  0.5957  5.5160  1.1142  20.710  1.4383 23.428  2.3779 -2.717436      2.779038  
1 1 1 -14 10  12 o 31.381  1.2486 9.8967  0.7656  9.9635  0.9847  9.7946  1.2174  31.526  1.5617 31.236  1.9487 0.2899323      2.497277  
1 1 1 -14 10  14 o 70.872  2.1646 50.990  3.0669  50.847  4.2744  51.143  4.4029  70.784  3.0194 70.960  3.1024 -0.1767654     4.329135  
1 1 1 -14 10  15 o 31.227  1.2911 9.6053  0.7845  13.289  1.2010  6.8636  1.0361  36.357  1.6516 26.098  1.9850 10.25959       2.582230  
1 1 1 -14 10  16 o 56.666  2.5530 31.924  2.8001  28.512  3.4748  38.242  4.7286  52.665  3.2990 60.668  3.8971 -8.002304      5.105952  
1 1 1 -14 10  17 o 21.253  1.2026 4.7418  0.4725  5.1016  0.5813  4.0414  0.8110  22.529  1.2902 19.977  2.0299 2.552284       2.405209  
1 1 1 -14 10  18 o 23.383  1.1441 5.1140  0.4694  4.7169  0.5371  6.3979  0.9658  21.653  1.2403 25.113  1.9228 -3.459715      2.288129  
1 1 1 -14 10  19 o 13.866  1.4753 1.5176  0.3310  1.2602  0.3621  2.8279  0.8170  11.156  1.6229 16.577  2.4642 -5.421174      2.950616  
1 1 1 -14 10  20 o 22.184  1.1950 5.2183  0.4918  5.6571  0.6088  4.3947  0.8341  23.663  1.2864 20.704  2.0144 2.959129       2.390092  
1 1 1 -14 10  21 o 10.569  3.4401 0.0000  0.0000  ?       ?       1.1950  0.8326  ?       ?      10.569  3.4401 ?              ?         
1 1 1 -14 10  22 o 24.705  1.5160 5.6994  0.6257  5.2360  0.7000  7.5418  1.3957  22.667  1.5440 26.743  2.6095 -4.076132      3.032082  
1 1 1 -14 10  23 f 21.347  1.2959 4.6337  0.5533  4.6337  0.5533  ?       ?       21.347  1.2959 ?       ?      ?              ?         
1 1 1 -14 10  24 f 36.849  1.2905 14.115  0.9418  13.604  1.2394  14.812  1.4490  36.161  1.7137 37.537  1.9301 -1.376087      2.581072  
1 1 1 -14 10  25 o 30.229  1.5890 10.179  0.8413  10.579  0.9933  9.1651  1.5821  31.906  1.5567 28.552  2.7706 3.354130       3.177928  
1 1 1 -14 10  26 o 21.674  1.2163 5.1293  0.4779  5.2898  0.5743  4.7680  0.8618  22.563  1.2727 20.785  2.0732 1.777706       2.432668  
1 1 1 -14 10  27 f 12.793  1.6196 2.7043  0.3983  3.6390  0.4697  0.3119  0.7515  18.662  1.2585 6.9239  2.9848 11.73791       3.239259  
1 1 1 -14 10  28 o 5.1307  2.0460 0.2125  0.3154  0.2125  0.3154  ?       ?       5.1307  2.0460 ?       ?      ?              ?         
1 1 1 -14 10  29 o 5.9984  1.8039 -0.0644 0.2878  -0.2550 0.3125  1.0020  0.7389  3.5893  1.6865 8.4075  3.1892 -4.818150      3.607703  
1 1 1 -14 10  31 o 8.0353  1.6759 1.0206  0.3229  1.1954  0.3590  0.2792  0.7392  9.9494  1.8726 6.1212  2.7798 3.828257       3.351723  
1 1 1 -14 11  1  o 42.841  1.3794 18.403  1.1806  19.465  1.6747  17.353  1.6646  44.073  1.8999 41.608  2.0003 2.465107       2.758817  
1 1 1 -14 11  2  o 35.229  1.8013 11.792  1.2106  10.416  1.4708  14.683  2.1315  32.225  2.2821 38.233  2.7875 -6.008415      3.602533  
1 1 1 -14 11  3  o 112.338 3.3565 127.843 7.5405  129.201 10.753  126.530 10.577  112.921 4.7612 111.756 4.7322 1.164551       6.712912  
1 1 1 -14 11  4  o 23.434  1.1468 5.1157  0.4704  4.7494  0.5379  6.3067  0.9698  21.783  1.2346 25.085  1.9329 -3.302151      2.293550  
1 1 1 -14 11  5  o 101.755 3.0358 104.512 6.1708  108.144 8.9963  101.285 8.4803  103.407 4.3499 100.103 4.2358 3.303444       6.071557  
1 1 1 -14 11  6  o 102.155 3.0475 105.463 6.2244  104.108 8.6714  106.903 8.9399  101.488 4.2721 102.822 4.3473 -1.334099      6.095080  
1 1 1 -14 11  7  f 27.327  1.2503 7.6951  0.6624  9.4519  0.9127  5.7399  0.9628  30.724  1.4852 23.930  2.0118 6.794325       2.500664  
1 1 1 -14 11  8  o 104.217 3.1118 109.923 6.4853  109.296 9.0975  110.570 9.2475  103.921 4.3771 104.512 4.4241 -0.5907516     6.223506  
1 1 1 -14 11  9  o 42.143  1.3788 17.447  1.1332  16.278  1.4307  19.415  1.8565  40.298  1.7752 43.989  2.1102 -3.690853      2.757564  
1 1 1 -14 11  10 o 59.850  2.5585 35.691  3.0211  33.119  3.9089  39.508  4.7608  57.250  3.4138 62.450  3.8117 -5.199814      5.116970  
1 1 1 -14 11  11 f 43.211  1.4247 18.672  1.2282  20.601  1.7984  16.985  1.6814  45.297  1.9851 41.125  2.0443 4.172333       2.849500  
1 1 1 -14 11  12 o 14.992  2.7417 0.0000  0.0000  ?       ?       2.3381  0.7915  ?       ?      14.992  2.7417 ?              ?         
1 1 1 -14 11  13 o 61.272  1.9050 37.975  2.3338  39.068  3.3055  36.889  3.2955  62.160  2.6589 60.385  2.7288 1.775822       3.809950  
1 1 1 -14 11  14 o 75.223  2.2890 57.638  3.4393  56.444  4.7266  58.982  5.0140  74.424  3.1755 76.023  3.2977 -1.598923      4.578064  
1 1 1 -14 11  15 o 73.290  3.2896 56.132  4.7991  60.751  7.2280  52.489  6.4180  75.879  4.7628 70.701  4.5388 5.177910       6.579176  
1 1 1 -14 11  16 o 64.979  2.0081 43.227  2.6090  43.378  3.6524  43.070  3.7282  65.113  2.8047 64.845  2.8747 0.2681656      4.016241  
1 1 1 -14 11  17 o 32.514  1.2002 10.699  0.7676  10.769  1.0009  10.599  1.1960  32.675  1.5316 32.354  1.8483 0.3213768      2.400445  
1 1 1 -14 11  18 o 38.439  1.3089 15.037  1.0016  15.294  1.3596  14.733  1.4810  38.831  1.7507 38.048  1.9462 0.7828217      2.617775  
1 1 1 -14 11  19 o 54.908  1.7457 31.164  1.9167  31.654  2.7030  30.669  2.7183  55.361  2.4413 54.455  2.4959 0.9068909      3.491308  
1 1 1 -14 11  20 o 29.524  1.2137 8.8455  0.6909  8.7330  0.8667  9.0417  1.1445  29.341  1.4769 29.707  1.9263 -0.3661308     2.427308  
1 1 1 -14 11  21 f 46.515  2.1883 23.317  2.0334  23.897  2.8359  22.703  2.9173  47.207  3.0036 45.823  3.1833 1.384480       4.376626  
1 1 1 -14 11  22 o 31.520  1.2455 10.326  0.7751  10.983  1.0394  9.5032  1.1632  32.746  1.5871 30.294  1.9199 2.452255       2.490913  
1 1 1 -14 11  23 o 38.412  1.3769 15.462  1.0545  16.834  1.4925  14.095  1.4899  40.193  1.8567 36.630  2.0338 3.563263       2.753817  
1 1 1 -14 11  24 o 30.265  1.3023 9.6880  0.7757  11.843  1.1155  7.6698  1.0795  33.686  1.6557 26.843  2.0107 6.842819       2.604626  
1 1 1 -14 11  25 o 34.483  1.7088 12.052  1.0611  15.999  2.0993  10.698  1.2297  37.351  2.8102 31.615  1.9449 5.735847       3.417531  
1 1 1 -14 11  26 o 10.956  1.5931 1.2841  0.3491  1.2841  0.3491  ?       ?       10.956  1.5931 ?       ?      ?              ?         
1 1 1 -14 11  29 o 7.7237  1.9577 0.7611  0.3333  0.7860  0.3576  0.5963  0.9197  8.0084  2.1764 7.4389  3.2547 0.5695734      3.915305  
1 1 1 -14 11  30 o 5.4994  2.5841 0.0000  0.0000  ?       ?       -0.2583 0.7339  ?       ?      5.4994  2.5841 ?              ?         
1 1 1 -14 11  31 o 6.0025  2.7435 0.0000  0.0000  ?       ?       0.1986  0.7428  ?       ?      6.0025  2.7435 ?              ?         
1 1 1 -14 12  1  o 46.655  2.1478 20.735  1.9147  18.290  2.3308  25.809  3.3578  42.672  2.7311 50.637  3.3156 -7.965302      4.295550  
1 1 1 -14 12  2  o 132.163 3.9662 177.549 10.464  171.915 14.289  184.065 15.367  129.954 5.4979 134.371 5.7180 -4.416992      7.932340  
1 1 1 -14 12  3  o 106.916 3.1914 115.511 6.8155  112.457 9.3581  118.961 9.9459  105.435 4.4379 108.398 4.5877 -2.963371      6.382894  
1 1 1 -14 12  4  o 72.069  2.1758 51.873  3.1221  55.898  4.6947  48.681  4.1805  74.550  3.1487 69.589  3.0037 4.961128       4.351592  
1 1 1 -14 12  5  o 84.145  2.5160 71.134  4.2240  68.741  5.7425  73.955  6.2352  82.621  3.4752 85.668  3.6391 -3.047440      5.031942  
1 1 1 -14 12  6  o 32.878  1.2248 10.442  0.7673  9.6404  0.9357  12.089  1.3408  31.028  1.5079 34.729  1.9304 -3.701576      2.449514  
1 1 1 -14 12  7  o 75.762  2.2786 57.803  3.4524  58.761  4.9177  56.872  4.8479  76.381  3.2192 75.142  3.2258 1.238823       4.557280  
1 1 1 -14 12  8  o 46.929  1.4899 22.051  1.3912  21.612  1.8667  22.601  2.0866  46.412  2.0110 47.447  2.1989 -1.034512      2.979792  
1 1 1 -14 12  9  o 103.443 4.4630 110.962 9.2323  110.287 12.949  111.659 13.167  103.143 6.2772 103.742 6.3459 -0.5989532     8.925981  
1 1 1 -14 12  10 o 66.246  2.0209 44.235  2.6755  43.682  3.7010  44.840  3.8721  65.822  2.8114 66.670  2.9040 -0.8483887     4.041893  
1 1 1 -14 12  12 o 62.419  1.9141 39.418  2.3890  39.800  3.3539  39.024  3.4037  62.736  2.6730 62.103  2.7404 0.6320686      3.828148  
1 1 1 -14 12  13 o 63.670  1.9647 40.461  2.4762  45.784  3.8538  36.718  3.2316  67.149  2.8696 60.191  2.6844 6.957684       3.929495  
1 1 1 -14 12  14 f 57.618  2.6170 34.095  2.9953  32.804  3.9807  35.781  4.5478  56.451  3.5258 58.786  3.8681 -2.335186      5.233911  
1 1 1 -14 12  15 o 29.839  1.4278 8.9557  0.8521  8.9557  0.8521  ?       ?       29.839  1.4278 ?       ?      ?              ?         
1 1 1 -14 12  16 o 18.780  1.2688 3.3434  0.3848  3.1994  0.4276  3.9563  0.8821  17.842  1.1983 19.718  2.2368 -1.875757      2.537563  
1 1 1 -14 12  17 o 25.707  2.0277 0.0000  0.0000  ?       ?       6.7291  1.0425  ?       ?      25.707  2.0277 ?              ?         
1 1 1 -14 12  18 o 64.743  2.0410 43.675  2.6420  43.741  3.6961  43.607  3.7781  64.825  2.8509 64.662  2.9214 0.1627502      4.081911  
1 1 1 -14 12  19 o 22.732  1.3724 5.6890  0.5713  7.6930  0.7765  3.3232  0.8436  27.558  1.4088 17.907  2.3556 9.650848       2.744731  
1 1 1 -14 12  20 o 50.345  2.3632 27.460  2.3765  29.222  3.4571  25.882  3.2723  51.884  3.3315 48.805  3.3525 3.079395       4.726312  
1 1 1 -14 12  21 o 10.656  1.5561 2.0247  0.3679  2.4577  0.3833  -3.0601 1.3134  15.573  1.2306 5.7378  2.8585 9.835598       3.112154  
1 1 1 -14 12  22 o 6.6720  2.9188 0.0000  0.0000  ?       ?       -0.0289 0.7396  ?       ?      6.6720  2.9188 ?              ?         
1 1 1 -14 12  24 o 18.655  2.3843 4.2807  0.8551  7.0642  1.2562  1.8766  1.1674  25.332  2.4794 11.978  4.0734 13.35377       4.768641  
1 1 1 -14 12  25 o 13.228  1.3501 1.8305  0.3572  1.8305  0.3572  ?       ?       13.228  1.3501 ?       ?      ?              ?         
1 1 1 -14 12  26 o 21.796  1.2014 5.0361  0.4840  4.8969  0.5807  5.3527  0.8758  21.607  1.3437 21.985  1.9919 -0.3780842     2.402716  
1 1 1 -14 12  27 o 7.3979  1.7345 0.6915  0.2807  0.7584  0.3062  0.3405  0.7017  8.0823  1.9202 6.7135  2.8890 1.368827       3.468918  
1 1 1 -14 12  28 o 4.2888  1.4746 -0.3778 0.2963  -0.3498 0.3277  -0.5032 0.6931  3.4957  1.6714 5.0819  2.4300 -1.586160      2.949279  
1 1 1 -14 12  30 o 6.4553  2.8711 0.0000  0.0000  ?       ?       0.4449  0.7491  ?       ?      6.4553  2.8711 ?              ?         
1 1 1 -14 13  1  o 83.061  3.6036 0.0000  0.0000  ?       ?       69.526  5.9865  ?       ?      83.061  3.6036 ?              ?         
1 1 1 -14 13  2  o 104.573 3.1274 109.651 6.4925  103.033 8.5797  118.518 9.9314  100.961 4.2490 108.185 4.5900 -7.224289      6.254789  
1 1 1 -14 13  3  o 37.922  1.3593 14.465  1.0247  16.342  1.4527  12.607  1.4457  40.385  1.7986 35.460  2.0384 4.924099       2.718507  
1 1 1 -14 13  4  o 136.468 4.1022 189.766 11.170  182.776 15.181  198.017 16.494  133.800 5.6728 139.136 5.9272 -5.335983      8.204436  
1 1 1 -14 13  5  o 85.371  2.5588 73.543  4.3672  72.801  6.0770  74.335  6.2802  84.935  3.5775 85.807  3.6595 -0.8719864     5.117647  
1 1 1 -14 13  6  o 10.588  1.8083 1.3891  0.3022  1.5180  0.3248  0.5571  0.8250  12.312  1.3190 8.8635  3.3676 3.448698       3.616657  
1 1 1 -14 13  7  o 69.349  2.1052 48.479  2.9196  49.004  4.1139  47.946  4.1441  69.732  2.9498 68.965  3.0045 0.7672119      4.210484  
1 1 1 -14 13  8  o 81.112  3.4698 67.354  5.6283  67.286  7.9073  67.423  8.0130  81.082  4.8761 81.141  4.9377 -0.5895233E-01 6.939523  
1 1 1 -14 13  9  o 152.180 4.6892 242.242 14.250  234.929 19.507  250.608 20.865  149.849 6.5089 154.510 6.7520 -4.660263      9.378468  
1 1 1 -14 13  10 o 40.016  1.4123 15.517  1.1095  20.135  1.7662  12.506  1.4260  44.761  1.9729 35.272  2.0215 9.489529       2.824686  
1 1 1 -14 13  11 o 95.708  2.9140 94.016  5.5711  91.664  7.6575  96.662  8.1201  94.480  4.0524 96.935  4.1884 -2.454948      5.827984  
1 1 1 -14 13  12 o 60.761  1.8926 36.322  2.2572  43.268  3.6457  32.005  2.8744  65.297  2.7917 56.225  2.5561 9.072029       3.785146  
1 1 1 -14 13  13 o 62.315  2.8280 39.443  3.4772  45.712  5.4950  35.257  4.4906  66.270  4.1459 58.359  3.8474 7.911205       5.656043  
1 1 1 -14 13  14 o 32.009  1.2512 10.131  0.7684  9.6398  0.9498  11.061  1.3076  30.944  1.5346 33.074  1.9767 -2.130442      2.502486  
1 1 1 -14 13  15 o 34.805  1.2712 12.123  0.8644  11.684  1.1010  12.829  1.3957  34.028  1.6178 35.582  1.9612 -1.553707      2.542394  
1 1 1 -14 13  16 o 20.667  1.3716 4.7863  0.4972  5.5179  0.6071  3.2949  0.8667  23.406  1.2968 17.928  2.4172 5.477682       2.743131  
1 1 1 -14 13  17 o 12.647  3.1759 0.0000  0.0000  ?       ?       1.7414  0.8029  ?       ?      12.647  3.1759 ?              ?         
1 1 1 -14 13  18 o 7.8912  2.3640 0.1181  0.6574  -0.2194 0.9802  0.3940  0.8862  7.4283  3.2961 8.3541  3.3897 -0.9257879     4.728006  
1 1 1 -14 13  19 o 34.103  1.6899 12.163  1.1463  13.264  1.5982  10.996  1.6450  35.785  2.2331 32.422  2.5369 3.363682       3.379768  
1 1 1 -14 13  20 o 5.2518  1.6997 -0.0623 0.2690  -0.0086 0.2848  -0.5060 0.8186  4.2930  1.8437 6.2106  2.8559 -1.917620      3.399309  
1 1 1 -14 13  21 o 28.651  1.9879 10.126  0.9577  12.987  1.2112  5.3538  1.5644  35.525  1.7048 21.777  3.5918 13.74820       3.975874  
1 1 1 -14 13  22 o 16.161  1.6439 2.8925  0.3869  2.9312  0.4285  2.7220  0.9004  16.939  1.2649 15.383  3.0347 1.556227       3.287729  
1 1 1 -14 13  23 o 31.761  2.0707 10.870  1.2761  15.369  2.0767  8.1405  1.6176  36.911  2.8131 26.611  3.0393 10.29962       4.141350  
1 1 1 -14 13  25 o 8.2024  1.5647 0.9387  0.3034  1.1845  0.3390  -0.0514 0.6804  10.486  1.6162 5.9184  2.6797 4.568110       3.129404  
1 1 1 -14 13  26 o 14.489  1.7072 3.0975  0.4287  4.3328  0.5413  1.0200  0.7020  20.252  1.3366 8.7267  3.1419 11.52491       3.414336  
1 1 1 -14 13  28 o 7.0649  1.8964 0.3492  0.3013  0.1518  0.3317  1.2821  0.7210  4.8897  2.0393 9.2402  3.1979 -4.350497      3.792777  
1 1 1 -14 13  30 o 12.138  2.0829 2.4861  0.4161  2.5332  0.4416  2.1138  1.2424  15.064  1.4659 9.2111  3.8994 5.853325       4.165820  
1 1 1 -14 14  1  o 45.772  1.4180 21.016  1.2981  21.088  1.8366  20.946  1.8350  45.850  2.0028 45.695  2.0078 0.1549454      2.835966  
1 1 1 -14 14  2  o 76.715  2.2993 59.061  3.5138  56.383  4.7234  62.379  5.2580  74.796  3.1576 78.635  3.3433 -3.839432      4.598668  
1 1 1 -14 14  3  o 154.192 5.9479 245.915 16.704  238.061 19.782  265.432 31.182  151.679 6.5210 156.705 9.9493 -5.026321      11.89590  
1 1 1 -14 14  4  o 51.233  1.5762 26.270  1.6101  25.288  2.1769  27.456  2.3922  50.185  2.1689 52.281  2.2878 -2.095123      3.152493  
1 1 1 -14 14  5  o 44.645  1.4607 20.027  1.3028  21.079  1.8393  18.969  1.8455  45.827  2.0068 43.463  2.1231 2.363625       2.921393  
1 1 1 -14 14  6  o 142.201 6.3805 218.266 18.133  213.798 25.083  223.157 26.245  140.814 8.9064 143.588 9.1389 -2.773758      12.76099  
1 1 1 -14 14  7  o 11.504  1.9903 1.8160  0.3619  2.0105  0.3813  0.0530  1.1481  14.166  1.3458 8.8427  3.7461 5.322873       3.980561  
1 1 1 -14 14  8  o 165.775 5.1851 292.252 17.190  290.796 24.148  293.749 24.476  165.400 7.2998 166.149 7.3657 -0.7485046     10.37013  
1 1 1 -14 14  9  o 74.982  3.3045 0.0000  0.0000  ?       ?       57.101  4.9556  ?       ?      74.982  3.3045 ?              ?         
1 1 1 -14 14  10 o 53.053  1.6914 28.300  1.7907  30.795  2.6316  26.150  2.4436  55.222  2.3828 50.883  2.4012 4.338501       3.382787  
1 1 1 -14 14  11 o 42.660  2.1657 18.258  1.8003  17.354  2.2767  19.766  2.9407  41.347  2.7532 43.973  3.3438 -2.625393      4.331402  
1 1 1 -14 14  12 o 20.909  1.3258 4.3907  0.5544  4.3907  0.5544  ?       ?       20.909  1.3258 ?       ?      ?              ?         
1 1 1 -14 14  13 o 42.282  1.4134 18.116  1.1904  18.464  1.6214  17.709  1.7533  42.747  1.8964 41.817  2.0964 0.9302406      2.826888  
1 1 1 -14 14  14 o 38.577  1.3360 15.125  1.0248  15.708  1.3937  14.438  1.5122  39.420  1.7678 37.735  2.0038 1.685452       2.672092  
1 1 1 -14 14  15 o 18.503  1.4619 3.9019  0.4385  4.2971  0.5083  2.7516  0.8671  20.663  1.2299 16.344  2.6525 4.318790       2.923805  
1 1 1 -14 14  16 f 5.1364  2.4946 0.0000  0.0000  ?       ?       -1.3401 0.8089  ?       ?      5.1364  2.4946 ?              ?         
1 1 1 -14 14  17 o 5.2433  2.5444 0.0000  0.0000  ?       ?       -1.3457 0.8385  ?       ?      5.2433  2.5444 ?              ?         
1 1 1 -14 14  18 o 35.247  2.6060 0.0000  0.0000  ?       ?       13.005  1.8370  ?       ?      35.247  2.6060 ?              ?         
1 1 1 -14 14  19 o 28.654  1.5334 8.3635  0.8788  8.3635  0.8788  ?       ?       28.654  1.5334 ?       ?      ?              ?         
1 1 1 -14 14  20 o 31.328  1.2838 10.205  0.7949  11.917  1.1219  8.4804  1.1263  34.072  1.6464 28.584  1.9702 5.488142       2.567526  
1 1 1 -14 14  21 o 34.886  1.7272 12.630  1.2051  12.630  1.2051  ?       ?       34.886  1.7272 ?       ?      ?              ?         
1 1 1 -14 14  22 f 9.7094  2.6545 0.2320  0.7727  -0.7380 0.9270  2.4413  1.3990  6.1119  2.8814 13.307  4.4591 -7.194923      5.309009  
1 1 1 -14 14  23 o 26.374  1.2696 7.4968  0.6259  7.7574  0.7706  6.9914  1.0731  27.348  1.4089 25.400  2.1124 1.947796       2.539152  
1 1 1 -14 14  24 f 29.731  1.2262 9.6002  0.7221  11.058  1.0232  8.1542  1.0191  32.168  1.5904 27.294  1.8668 4.873734       2.452451  
1 1 1 -14 14  25 o 12.801  1.5658 2.6824  0.4052  3.8260  0.4875  0.1259  0.7288  19.129  1.2742 6.4718  2.8606 12.65758       3.131555  
1 1 1 -14 14  26 o 16.836  1.4297 3.2105  0.4153  3.2046  0.4826  3.2274  0.8158  17.344  1.3911 16.328  2.4981 1.015812       2.859315  
1 1 1 -14 14  27 o 7.9487  1.9035 0.7797  0.3121  0.7599  0.3437  0.8728  0.7453  7.9101  2.1265 7.9874  3.1577 -0.7732058E-01 3.806998  
1 1 1 -14 14  28 o 7.9390  1.9462 0.7615  0.3070  0.7615  0.3070  ?       ?       7.9390  1.9462 ?       ?      ?              ?         
1 1 1 -14 14  29 o 11.041  1.7147 2.3756  0.4414  2.7623  0.4744  -0.1175 1.2045  15.717  1.5091 6.3655  3.0796 9.351904       3.429479  
1 1 1 -14 15  1  o 65.012  1.9592 42.354  2.5364  40.324  3.4021  44.895  3.8058  63.282  2.6880 66.743  2.8511 -3.461262      3.918457  
1 1 1 -14 15  2  o 63.187  1.9047 39.158  2.3576  35.367  2.9921  45.365  3.8289  59.286  2.5235 67.087  2.8537 -7.801132      3.809378  
1 1 1 -14 15  3  o 127.894 4.8961 167.407 11.388  161.861 13.461  181.365 21.356  125.428 5.3661 130.360 8.1910 -4.932655      9.792202  
1 1 1 -14 15  4  o 98.923  2.9683 99.247  5.8539  94.835  7.9068  104.600 8.7084  96.543  4.0950 101.304 4.2982 -4.760216      5.936594  
1 1 1 -14 15  5  o 36.880  1.7468 13.249  1.2227  12.368  1.4869  15.087  2.1485  35.082  2.1192 38.678  2.7774 -3.596443      3.493542  
1 1 1 -14 15  6  o 75.718  2.2747 57.572  3.4230  54.108  4.5444  62.115  5.2042  73.137  3.1068 78.298  3.3233 -5.160446      4.549335  
1 1 1 -14 15  7  o 41.786  1.3280 17.478  1.1062  16.748  1.4943  18.363  1.6456  40.830  1.8299 42.743  1.9250 -1.912975      2.655944  
1 1 1 -14 15  8  o 34.333  1.3514 11.584  0.9120  15.140  1.4020  8.9761  1.2007  38.805  1.8065 29.861  2.0105 8.944859       2.702875  
1 1 1 -14 15  9  f 50.922  1.6571 26.156  1.6859  27.893  2.4315  24.547  2.3396  52.555  2.3132 49.289  2.3733 3.266399       3.314170  
1 1 1 -14 15  10 o 50.131  2.3794 25.734  2.3738  25.607  3.1997  25.890  3.5402  50.052  3.1964 50.209  3.5254 -0.1574974     4.758714  
1 1 1 -14 15  11 o 63.049  1.9623 40.497  2.4727  42.435  3.5737  38.718  3.4248  64.495  2.7705 61.602  2.7798 2.893475       3.924664  
1 1 1 -14 15  12 o 53.475  1.7014 29.109  1.8181  29.633  2.5338  28.554  2.6102  53.993  2.3464 52.957  2.4644 1.036186       3.402813  
1 1 1 -14 15  13 f 12.094  3.5804 0.0000  0.0000  ?       ?       1.5579  0.9262  ?       ?      12.094  3.5804 ?              ?         
1 1 1 -14 15  15 o 29.345  1.3074 8.6732  0.7427  12.012  1.1140  6.0014  0.9965  34.440  1.6173 24.250  2.0547 10.18943       2.614840  
1 1 1 -14 15  16 o 14.177  1.2792 2.0308  0.3627  2.0308  0.3627  ?       ?       14.177  1.2792 ?       ?      ?              ?         
1 1 1 -14 15  17 o 17.716  1.5058 2.6233  0.3825  2.3962  0.4089  4.2187  1.0835  15.387  1.3286 20.046  2.7026 -4.658568      3.011551  
1 1 1 -14 15  18 o 21.750  1.3854 4.9351  0.5629  5.0545  0.6891  4.6955  0.9760  22.272  1.5470 21.229  2.2987 1.043064       2.770787  
1 1 1 -14 15  20 o 36.922  1.6824 14.978  1.1942  18.679  1.6487  10.892  1.7322  42.253  1.9510 31.591  2.7415 10.66223       3.364864  
1 1 1 -14 15  21 o 18.346  1.8457 3.7089  0.6753  3.9500  1.0028  3.5088  0.9134  18.856  2.6592 17.837  2.5603 1.019018       3.691453  
1 1 1 -14 15  22 o 22.666  1.3808 5.3063  0.6259  5.3063  0.6259  ?       ?       22.666  1.3808 ?       ?      ?              ?         
1 1 1 -14 15  23 o 34.313  1.3871 12.739  0.9405  15.783  1.4194  10.357  1.2557  38.062  1.8646 30.564  2.0542 7.497171       2.774252  
1 1 1 -14 15  25 o 19.257  1.6122 4.6336  0.5411  5.8520  0.7123  2.9719  0.8319  23.295  1.5290 15.218  2.8389 8.076819       3.224467  
1 1 1 -14 15  26 o 10.178  1.5026 1.7500  0.3664  2.3283  0.4142  -0.3311 0.7857  14.721  1.4068 5.6354  2.6555 9.085258       3.005157  
1 1 1 -14 15  27 o 6.6436  1.9073 0.4222  0.2997  0.3439  0.3238  0.8889  0.7909  5.5924  2.1142 7.6949  3.1751 -2.102486      3.814624  
1 1 1 -14 15  28 o 8.5235  2.1941 1.0142  0.3689  0.9481  0.3856  1.7273  1.2667  8.5012  2.2375 8.5458  3.7750 -0.4457283E-01 4.388287  
1 1 1 -14 16  1  o 54.675  1.6725 29.143  1.7875  25.936  2.2562  34.550  2.9295  50.783  2.2214 58.568  2.5009 -7.785118      3.345055  
1 1 1 -14 16  2  o 36.766  1.2025 13.413  0.8758  12.542  1.1479  14.626  1.3548  35.360  1.6232 38.173  1.7745 -2.813614      2.404915  
1 1 1 -14 16  3  o 56.876  3.4023 32.812  3.8701  32.812  3.8701  ?       ?       56.876  3.4023 ?       ?      ?              ?         
1 1 1 -14 16  4  o 102.850 3.1144 107.022 6.3358  98.967  8.2567  118.557 9.8806  98.328  4.1985 107.372 4.6011 -9.044243      6.228795  
1 1 1 -14 16  5  o 48.185  2.0972 23.372  2.0211  23.372  2.0211  ?       ?       48.185  2.0972 ?       ?      ?              ?         
1 1 1 -14 16  6  o 27.505  1.4007 7.5905  0.7705  7.5905  0.7705  ?       ?       27.505  1.4007 ?       ?      ?              ?         
1 1 1 -14 16  7  f 48.851  1.5160 23.862  1.4718  22.367  1.9530  25.826  2.2390  47.109  2.0729 50.593  2.2128 -3.483860      3.032050  
1 1 1 -14 16  8  o 69.111  3.0310 48.020  4.0939  42.687  5.1658  57.024  6.7125  64.269  4.0189 73.953  4.5384 -9.683769      6.062051  
1 1 1 -14 16  9  o 39.005  1.7944 15.478  1.3971  14.450  1.9831  16.491  1.9686  37.694  2.6305 40.316  2.4414 -2.621048      3.588863  
1 1 1 -14 16  10 o 34.070  1.2709 11.771  0.8582  12.208  1.1525  11.227  1.2858  34.806  1.6557 33.334  1.9287 1.472088       2.541877  
1 1 1 -14 16  11 o 33.496  1.2708 11.132  0.8131  10.675  1.0009  12.017  1.3940  32.551  1.5375 34.442  2.0238 -1.891037      2.541592  
1 1 1 -14 16  12 o 22.515  1.3046 5.0984  0.5161  5.0591  0.5998  5.2107  1.0132  22.416  1.3377 22.613  2.2403 -0.1963749     2.609293  
1 1 1 -14 16  13 o 28.485  1.4263 8.1896  0.8126  8.1896  0.8126  ?       ?       28.485  1.4263 ?       ?      ?              ?         
1 1 1 -14 16  14 o 48.167  1.5688 23.750  1.5099  25.233  2.1654  22.346  2.1064  49.649  2.1807 46.685  2.2560 2.964241       3.137684  
1 1 1 -14 16  16 o 36.011  1.7670 13.526  1.2519  13.530  1.6329  13.522  1.9500  36.153  2.2584 35.870  2.7182 0.2829971      3.533925  
1 1 1 -14 16  17 o 23.925  2.1500 0.0000  0.0000  ?       ?       5.9341  1.0288  ?       ?      23.925  2.1500 ?              ?         
1 1 1 -14 16  18 o 36.650  1.3556 13.960  0.9896  14.745  1.3677  13.097  1.4337  37.805  1.8090 35.496  2.0194 2.308357       2.711170  
1 1 1 -14 16  19 o 23.600  2.3205 6.0739  1.0443  5.6023  1.2788  7.0182  1.8096  22.617  2.8270 24.583  3.6807 -1.965445      4.641025  
1 1 1 -14 16  20 o 6.9348  3.4119 0.0000  0.0000  ?       ?       -2.3695 1.6370  ?       ?      6.9348  3.4119 ?              ?         
1 1 1 -14 16  21 o 16.885  1.2510 2.9252  0.4225  2.9252  0.4225  ?       ?       16.885  1.2510 ?       ?      ?              ?         
1 1 1 -14 16  22 o 21.687  1.4312 5.5795  0.5559  6.5129  0.6968  3.9445  0.9221  24.913  1.3984 18.461  2.4976 6.452412       2.862428  
1 1 1 -14 16  23 o 16.570  1.3963 2.8946  0.4627  2.8946  0.4627  ?       ?       16.570  1.3963 ?       ?      ?              ?         
1 1 1 -14 16  24 o 10.272  1.8214 1.3788  0.3245  1.4259  0.3575  1.1581  0.7732  11.489  1.5560 9.0549  3.2937 2.433643       3.642726  
1 1 1 -14 16  25 o 6.8856  1.4470 0.6271  0.3069  0.9978  0.3321  -1.5422 0.8034  9.3070  1.8497 4.4641  2.2256 4.842873       2.893917  
1 1 1 -14 16  26 o 6.8254  1.5280 0.6427  0.3022  0.9140  0.3257  -1.0340 0.8097  8.7988  1.9045 4.8519  2.3900 3.946953       3.056005  
1 1 1 -14 16  27 o 4.8252  1.6084 -0.0850 0.3283  0.1181  0.3390  -3.1497 1.3167  4.7396  2.0227 4.9109  2.5014 -0.1713409     3.216884  
1 1 1 -14 16  28 o 5.4807  1.5635 0.2354  0.3304  0.5884  0.3617  -1.5429 0.8118  6.6819  2.2675 4.2796  2.1533 2.402302       3.126985  
1 1 1 -14 17  1  o 65.287  2.8181 43.689  3.6780  45.115  5.2998  42.364  5.1086  66.310  3.9962 64.265  3.9746 2.044785       5.636244  
1 1 1 -14 17  2  o 26.140  1.6450 6.8641  0.8600  6.8641  0.8600  ?       ?       26.140  1.6450 ?       ?      ?              ?         
1 1 1 -14 17  3  f 51.164  2.2153 26.401  2.2669  26.401  2.2669  ?       ?       51.164  2.2153 ?       ?      ?              ?         
1 1 1 -14 17  4  o 24.832  1.3200 6.1858  0.6556  6.1858  0.6556  ?       ?       24.832  1.3200 ?       ?      ?              ?         
1 1 1 -14 17  5  o 46.311  2.0409 21.621  1.8903  21.621  1.8903  ?       ?       46.311  2.0409 ?       ?      ?              ?         
1 1 1 -14 17  6  o 56.636  1.7458 31.942  1.9529  29.191  2.5313  35.986  3.0693  53.709  2.3565 59.564  2.5765 -5.855270      3.491636  
1 1 1 -14 17  7  o 51.744  2.3098 26.049  2.3115  22.203  2.8576  33.328  3.9315  46.585  3.0671 56.903  3.4546 -10.31804      4.619668  
1 1 1 -14 17  8  o 32.321  1.1066 10.511  0.7150  10.310  0.9932  10.727  1.0302  32.003  1.5517 32.640  1.5782 -0.6371918     2.213202  
1 1 1 -14 17  9  o 14.779  0.8499 2.1981  0.2506  2.2802  0.3472  2.1088  0.3621  15.070  1.1521 14.487  1.2498 0.5828056      1.699816  
1 1 1 -14 17  10 o 69.632  3.0329 50.057  4.2237  50.057  4.2237  ?       ?       69.632  3.0329 ?       ?      ?              ?         
1 1 1 -14 17  11 o 14.056  1.2909 1.9893  0.3629  1.9893  0.3629  ?       ?       14.056  1.2909 ?       ?      ?              ?         
1 1 1 -14 17  12 o 25.052  1.2808 6.6827  0.6018  7.4916  0.7619  5.3409  0.9813  27.244  1.3984 22.860  2.1464 4.383612       2.561683  
1 1 1 -14 17  13 o 35.474  1.3934 12.615  0.9712  16.430  1.4748  9.6925  1.2906  40.174  1.8355 30.773  2.0969 9.401148       2.786795  
1 1 1 -14 17  14 o 19.072  1.6578 3.9547  0.5012  4.0928  0.5653  3.4474  1.0835  20.101  1.4062 18.043  3.0027 2.058512       3.315607  
1 1 1 -14 17  15 o 33.518  2.0578 0.0000  0.0000  ?       ?       11.575  1.3795  ?       ?      33.518  2.0578 ?              ?         
1 1 1 -14 17  16 o 28.580  1.3181 8.6325  0.7285  9.7172  0.9594  7.1555  1.1195  30.879  1.5535 26.282  2.1299 4.597034       2.636244  
1 1 1 -14 17  17 o 35.535  1.3366 13.105  0.9436  13.454  1.2747  12.681  1.4035  36.138  1.7637 34.932  2.0089 1.205734       2.673259  
1 1 1 -14 17  18 o 14.093  2.1263 2.2255  0.9159  5.0279  1.1658  -2.2937 1.4805  21.498  2.7114 6.6880  3.2760 14.81030       4.252542  
1 1 1 -14 17  20 o 9.6067  1.8663 1.3212  0.2968  1.4272  0.3040  -0.8374 1.3723  11.786  1.2898 7.4272  3.5027 4.358963       3.732642  
1 1 1 -14 17  21 o 14.792  1.8208 3.1221  0.4126  3.6300  0.4764  1.5983  0.8252  18.680  1.2752 10.903  3.4109 7.776655       3.641504  
1 1 1 -14 17  22 o 4.0805  1.8190 -0.0634 0.3022  -0.0634 0.3022  ?       ?       4.0805  1.8190 ?       ?      ?              ?         
1 1 1 -14 17  23 o 8.3399  1.4368 1.0690  0.3545  1.5361  0.3793  -2.1654 0.9980  11.917  1.5913 4.7629  2.3927 7.153869       2.873526  
1 1 1 -14 17  24 o 18.751  1.4171 3.9555  0.4552  3.9001  0.5254  4.1220  0.9115  19.115  1.3744 18.387  2.4786 0.7279224      2.834165  
1 1 1 -14 17  25 o 5.3846  1.7038 0.1199  0.2980  0.1695  0.3209  -0.1908 0.8033  4.9175  2.0246 5.8518  2.7409 -0.9342608     3.407590  
1 1 1 -14 17  26 o 5.3955  1.9022 -1.4887 0.7688  -1.6007 0.9601  -1.2884 1.2836  4.8793  2.4327 5.9116  2.9249 -1.032236      3.804378  
1 1 1 -14 18  1  o 19.097  1.1607 3.6569  0.4433  3.6569  0.4433  ?       ?       19.097  1.1607 ?       ?      ?              ?         
1 1 1 -14 18  2  o 41.699  1.3288 17.115  1.0914  15.328  1.4025  19.859  1.7377  39.017  1.7973 44.382  1.9577 -5.364796      2.657598  
1 1 1 -14 18  3  o 40.750  1.5407 16.707  1.1936  16.539  1.4717  17.031  2.0404  40.517  1.8162 40.983  2.4893 -0.4659538     3.081405  
1 1 1 -14 18  4  o 97.947  4.2673 100.194 8.3594  100.194 8.3594  ?       ?       97.947  4.2673 ?       ?      ?              ?         
1 1 1 -14 18  5  o 46.556  2.0976 21.525  1.9206  18.677  2.4583  25.987  3.0771  42.752  2.8750 50.359  3.0551 -7.606998      4.195191  
1 1 1 -14 18  6  o 26.242  1.4210 6.9259  0.7458  6.9259  0.7458  ?       ?       26.242  1.4210 ?       ?      ?              ?         
1 1 1 -14 18  8  o 11.803  1.2802 1.4010  0.3022  1.4010  0.3022  ?       ?       11.803  1.2802 ?       ?      ?              ?         
1 1 1 -14 18  9  o 44.257  1.9678 19.885  1.7418  19.885  1.7418  ?       ?       44.257  1.9678 ?       ?      ?              ?         
1 1 1 -14 18  11 o 12.963  1.3564 0.0000  0.0000  ?       ?       1.6954  0.3517  ?       ?      12.963  1.3564 ?              ?         
1 1 1 -14 18  12 o 30.396  1.5414 0.0000  0.0000  ?       ?       9.3719  0.9370  ?       ?      30.396  1.5414 ?              ?         
1 1 1 -14 18  13 o 38.767  1.8429 15.740  1.4250  16.676  1.9911  14.756  2.0404  40.027  2.4873 37.508  2.7199 2.518787       3.685714  
1 1 1 -14 18  14 o 31.008  2.1360 0.0000  0.0000  ?       ?       9.9522  1.3247  ?       ?      31.008  2.1360 ?              ?         
1 1 1 -14 18  15 o 12.322  3.2933 0.0000  0.0000  ?       ?       1.7102  0.8274  ?       ?      12.322  3.2933 ?              ?         
1 1 1 -14 18  16 o 34.432  1.6885 12.187  1.1628  12.187  1.1628  ?       ?       34.432  1.6885 ?       ?      ?              ?         
1 1 1 -14 18  17 o 39.840  2.2735 17.790  1.8063  19.677  2.6608  16.176  2.4599  41.839  3.1797 37.841  3.2503 3.998260       4.546992  
1 1 1 -14 18  18 o 13.678  1.7062 3.0512  0.4224  4.0316  0.4915  0.2818  0.8261  19.844  1.2385 7.5116  3.1798 12.33273       3.412477  
1 1 1 -14 18  19 o 9.0144  1.5032 1.2604  0.2953  1.5466  0.3162  -0.6877 0.8250  12.269  1.2888 5.7596  2.7161 6.509645       3.006387  
1 1 1 -14 18  20 o 26.679  1.5091 7.5176  0.8052  7.5176  0.8052  ?       ?       26.679  1.5091 ?       ?      ?              ?         
1 1 1 -14 18  21 o 5.9993  2.7371 0.0000  0.0000  ?       ?       -0.1164 0.7351  ?       ?      5.9993  2.7371 ?              ?         
1 1 1 -14 18  22 o 5.8884  1.6352 0.3026  0.3134  0.5489  0.3328  -1.6249 0.9310  6.8522  2.1699 4.9245  2.4469 1.927649       3.270394  
1 1 1 -14 18  23 o 26.178  1.5222 7.4083  0.7970  7.4083  0.7970  ?       ?       26.178  1.5222 ?       ?      ?              ?         
1 1 1 -14 18  24 o 12.504  1.5779 2.6519  0.4239  3.7516  0.5078  0.1238  0.7699  18.716  1.3565 6.2908  2.8494 12.42558       3.155825  
1 1 1 -14 18  25 o 10.508  2.7406 1.0917  0.8232  -0.3737 0.9698  4.8698  1.5571  5.9528  2.8531 15.062  4.6801 -9.109467      5.481205  
1 1 1 -14 18  26 o 8.0766  3.2667 0.0000  0.0000  ?       ?       1.1347  0.8194  ?       ?      8.0766  3.2667 ?              ?         
1 1 1 -14 19  1  o 52.488  1.6122 27.793  1.6854  26.364  2.2619  29.577  2.5270  50.999  2.2176 53.977  2.3408 -2.977585      3.224495  
1 1 1 -14 19  2  o 78.487  5.0137 65.987  7.8702  65.987  7.8702  ?       ?       78.487  5.0137 ?       ?      ?              ?         
1 1 1 -14 19  3  o 49.926  2.2186 25.628  2.2099  25.857  3.2465  25.430  3.0166  50.088  3.2408 49.765  3.0308 0.3229179      4.437202  
1 1 1 -14 19  4  o 29.316  1.0284 8.6403  0.6026  8.9115  0.8716  8.3920  0.8341  29.754  1.4646 28.877  1.4442 0.8777218      2.056862  
1 1 1 -14 19  5  o 16.798  1.2000 2.8353  0.4032  2.8353  0.4032  ?       ?       16.798  1.2000 ?       ?      ?              ?         
1 1 1 -14 19  6  o 47.106  1.4751 22.511  1.3885  21.850  1.9151  23.244  2.0161  46.385  2.0643 47.826  2.1077 -1.441551      2.950238  
1 1 1 -14 19  8  o 33.312  1.6572 11.237  1.1041  11.237  1.1041  ?       ?       33.312  1.6572 ?       ?      ?              ?         
1 1 1 -14 19  9  o 43.990  1.9899 19.720  1.7507  19.720  1.7507  ?       ?       43.990  1.9899 ?       ?      ?              ?         
1 1 1 -14 19  10 o 20.162  1.2266 4.0991  0.4946  4.0991  0.4946  ?       ?       20.162  1.2266 ?       ?      ?              ?         
1 1 1 -14 19  11 f 34.346  1.6823 12.280  1.1502  13.368  1.6087  11.142  1.6450  35.981  2.2355 32.711  2.5145 3.269680       3.364568  
1 1 1 -14 19  12 o 36.325  1.7290 13.465  1.2561  13.465  1.2561  ?       ?       36.325  1.7290 ?       ?      ?              ?         
1 1 1 -14 19  15 o 36.156  2.1729 14.413  1.5570  15.514  2.1307  13.151  2.2808  37.906  2.8106 34.406  3.3146 3.500137       4.345741  
1 1 1 -14 19  16 o 25.334  1.2426 6.6066  0.5898  6.4840  0.7160  6.8651  1.0399  25.138  1.4242 25.530  2.0367 -0.3913593     2.485258  
1 1 1 -14 19  17 o 9.7818  1.6850 1.3172  0.3146  1.5353  0.3480  0.3411  0.7360  12.196  1.4266 7.3680  3.0532 4.827701       3.370006  
1 1 1 -14 19  18 o 26.361  1.2875 7.5168  0.6465  8.0509  0.8204  6.6416  1.0502  27.870  1.4719 24.853  2.1129 3.016632       2.575027  
1 1 1 -14 19  19 o 5.1259  2.5247 0.0000  0.0000  ?       ?       -1.4337 0.9125  ?       ?      5.1259  2.5247 ?              ?         
1 1 1 -14 19  20 f 10.855  3.2363 0.0000  0.0000  ?       ?       1.6038  0.7550  ?       ?      10.855  3.2363 ?              ?         
1 1 1 -14 19  21 o 4.7136  1.9614 0.1174  0.3058  0.1174  0.3058  ?       ?       4.7136  1.9614 ?       ?      ?              ?         
1 1 1 -14 19  22 o 25.601  1.5186 7.0795  0.7776  7.0795  0.7776  ?       ?       25.601  1.5186 ?       ?      ?              ?         
1 1 1 -14 19  23 o 8.4782  1.7063 1.0368  0.3130  1.1667  0.3383  0.2654  0.8246  10.280  1.6455 6.6761  2.9896 3.604124       3.412556  
1 1 1 -14 19  24 o 6.5708  3.0705 0.1482  0.9956  0.1482  0.9956  ?       ?       6.5708  3.0705 ?       ?      ?              ?         
1 1 1 -14 20  1  o 83.266  3.8479 75.821  6.3624  70.610  8.4148  82.776  9.7218  80.239  5.2436 86.293  5.6330 -6.053940      7.695828  
1 1 1 -14 20  2  f 66.851  2.0511 45.995  2.7397  44.722  3.7737  47.414  3.9838  65.899  2.8632 67.802  2.9378 -1.902809      4.102287  
1 1 1 -14 20  3  o 13.273  1.2312 0.0000  0.0000  ?       ?       1.7719  0.3268  ?       ?      13.273  1.2312 ?              ?         
1 1 1 -14 20  4  f 15.279  0.8574 2.3396  0.2614  2.2166  0.3558  2.4841  0.3855  14.845  1.1983 15.713  1.2267 -0.8682280     1.714826  
1 1 1 -14 20  5  o 50.092  2.2067 25.633  2.2108  25.633  2.2108  ?       ?       50.092  2.2067 ?       ?      ?              ?         
1 1 1 -14 20  6  f 36.069  1.6977 13.188  1.2247  13.188  1.2247  ?       ?       36.069  1.6977 ?       ?      ?              ?         
1 1 1 -14 20  7  o 20.614  0.8852 4.2553  0.3630  4.0416  0.4843  4.5294  0.5483  20.033  1.2088 21.196  1.2935 -1.163618      1.770368  
1 1 1 -14 20  8  o 19.446  1.2334 3.8137  0.4797  3.8137  0.4797  ?       ?       19.446  1.2334 ?       ?      ?              ?         
1 1 1 -14 20  9  o 35.323  1.7163 12.672  1.1663  11.965  1.4458  13.990  1.9734  34.097  2.1201 36.549  2.6996 -2.452621      3.432599  
1 1 1 -14 20  10 o 40.926  1.8908 17.149  1.5477  17.149  1.5477  ?       ?       40.926  1.8908 ?       ?      ?              ?         
1 1 1 -14 20  11 o 22.289  1.2738 5.0306  0.5678  5.0306  0.5678  ?       ?       22.289  1.2738 ?       ?      ?              ?         
1 1 1 -14 20  12 o 38.722  1.8683 15.412  1.4469  15.412  1.4469  ?       ?       38.722  1.8683 ?       ?      ?              ?         
1 1 1 -14 20  13 o 34.283  1.8013 11.938  1.2061  9.2780  1.5393  16.168  1.9411  29.505  2.6086 39.061  2.4847 -9.555849      3.602615  
1 1 1 -14 20  14 o 9.0390  1.7767 0.0000  0.0000  ?       ?       0.8720  0.3097  ?       ?      9.0390  1.7767 ?              ?         
1 1 1 -14 20  15 o 23.862  1.4027 5.8486  0.6694  5.8486  0.6694  ?       ?       23.862  1.4027 ?       ?      ?              ?         
1 1 1 -14 20  16 o 14.401  2.9314 0.0000  0.0000  ?       ?       2.4181  0.8149  ?       ?      14.401  2.9314 ?              ?         
1 1 1 -14 20  17 o 33.093  1.7129 11.524  1.1337  11.524  1.1337  ?       ?       33.093  1.7129 ?       ?      ?              ?         
1 1 1 -14 20  18 o 25.771  1.4547 7.0005  0.7498  7.0005  0.7498  ?       ?       25.771  1.4547 ?       ?      ?              ?         
1 1 1 -14 20  19 o 16.567  1.4371 2.9044  0.4762  2.9044  0.4762  ?       ?       16.567  1.4371 ?       ?      ?              ?         
1 1 1 -14 20  20 o 7.9250  3.2554 0.0000  0.0000  ?       ?       0.7385  0.8277  ?       ?      7.9250  3.2554 ?              ?         
1 1 1 -14 20  21 o 10.207  3.3441 0.0000  0.0000  ?       ?       1.5378  0.7868  ?       ?      10.207  3.3441 ?              ?         
1 1 1 -14 20  22 o 15.614  4.5448 0.0000  0.0000  ?       ?       4.6552  1.5047  ?       ?      15.614  4.5448 ?              ?         
1 1 1 -14 20  23 o 4.4308  2.2145 0.0000  0.0000  ?       ?       -1.5037 0.8195  ?       ?      4.4308  2.2145 ?              ?         
1 1 1 -14 20  24 o 17.228  2.5509 0.0000  0.0000  ?       ?       3.9907  0.8789  ?       ?      17.228  2.5509 ?              ?         
1 1 1 -14 21  1  o 26.856  0.9689 7.2737  0.5203  7.0700  0.7296  7.4845  0.7422  26.472  1.3780 27.240  1.3623 -0.7678280     1.937712  
1 1 1 -14 21  2  o 9.9981  1.5388 0.0000  0.0000  ?       ?       1.0109  0.3077  ?       ?      9.9981  1.5388 ?              ?         
1 1 1 -14 21  5  o 24.553  0.9687 6.0829  0.4746  6.1817  0.6976  5.9977  0.6476  24.731  1.4103 24.375  1.3283 0.3563881      1.937387  
1 1 1 -14 21  7  o 23.303  1.5471 5.8950  0.6686  6.5906  0.8382  4.6785  1.1085  25.447  1.6471 21.159  2.6195 4.287735       3.094274  
1 1 1 -14 21  8  o 14.906  0.8858 2.2444  0.2627  2.5571  0.3785  1.9534  0.3650  15.916  1.1890 13.896  1.3134 2.019490       1.771655  
1 1 1 -14 21  10 o 4.8264  1.2810 0.0614  0.1962  -0.2581 0.2755  0.3901  0.2794  3.4493  1.6131 6.2036  1.9905 -2.754338      2.562083  
1 1 1 -14 21  11 o 35.163  1.1927 12.692  0.8387  12.609  1.1915  12.773  1.1807  35.042  1.7001 35.284  1.6731 -0.2416039     2.385314  
1 1 1 -14 21  12 o 6.4991  1.8684 0.3225  0.2835  -1.0190 1.1045  0.4171  0.2933  6.6298  3.1314 6.3685  2.0393 0.2612772      3.736898  
1 1 1 -14 21  13 o 40.868  1.9011 0.0000  0.0000  ?       ?       17.453  1.5538  ?       ?      40.868  1.9011 ?              ?         
1 1 1 -14 21  15 o 6.6437  2.1573 0.0000  0.0000  ?       ?       0.4691  0.3275  ?       ?      6.6437  2.1573 ?              ?         
1 1 1 -14 21  17 o 24.671  1.4710 6.7229  0.6792  10.004  1.0174  4.0857  0.9122  30.532  1.6661 18.809  2.4248 11.72320       2.942057  
1 1 1 -14 21  18 o 15.928  1.8518 3.2089  0.4555  3.3861  0.5201  2.6253  0.9439  17.901  1.4526 13.956  3.4069 3.944531       3.703630  
1 1 1 -14 21  20 o 4.7231  2.3261 0.0000  0.0000  ?       ?       -1.1700 0.7856  ?       ?      4.7231  2.3261 ?              ?         
1 1 1 -14 21  21 o 11.678  2.9346 1.8042  0.8764  0.5019  1.0278  5.2723  1.6773  7.3959  3.3241 15.961  4.8371 -8.565023      5.869178  
1 1 1 -14 21  22 o 10.165  1.3815 1.7495  0.3886  2.6415  0.4490  -0.9138 0.7758  15.537  1.4449 4.7927  2.3550 10.74396       2.762992  
1 1 1 -14 21  23 o 9.3206  1.5693 1.4982  0.3334  1.7799  0.3655  0.1009  0.8140  12.662  1.4433 5.9790  2.7871 6.683222       3.138602  
1 1 1 -14 22  1  o 36.676  1.6690 0.0000  0.0000  ?       ?       13.671  1.2243  ?       ?      36.676  1.6690 ?              ?         
1 1 1 -14 22  2  o 32.806  1.1292 10.914  0.7403  10.385  1.0238  11.493  1.0717  31.974  1.6010 33.639  1.5929 -1.664829      2.258456  
1 1 1 -14 22  3  o 34.800  1.1649 12.304  0.8100  12.725  1.1783  11.926  1.1153  35.357  1.6663 34.243  1.6284 1.114048       2.329865  
1 1 1 -14 22  4  f 26.892  1.0100 7.2690  0.5382  7.7562  0.8292  6.9144  0.7075  27.646  1.4996 26.138  1.3533 1.507898       2.019989  
1 1 1 -14 22  5  o 13.649  1.8451 2.1697  0.3627  2.2671  0.3980  1.6926  0.8810  14.969  1.3294 12.330  3.4425 2.639084       3.690274  
1 1 1 -14 22  6  o 18.904  0.8888 3.5574  0.3331  3.1918  0.4373  4.0626  0.5141  17.770  1.2305 20.039  1.2828 -2.268713      1.777516  
1 1 1 -14 22  7  o 31.697  1.0970 10.240  0.6954  10.290  0.9913  10.191  0.9757  31.770  1.5602 31.624  1.5426 0.1463280      2.194036  
1 1 1 -14 22  8  o 36.863  1.2317 13.886  0.9071  13.190  1.2498  14.661  1.3188  35.889  1.7412 37.836  1.7427 -1.947525      2.463477  
1 1 1 -14 22  9  o 37.423  1.2616 14.407  0.9435  14.696  1.3671  14.145  1.3038  37.765  1.8101 37.082  1.7579 0.6824608      2.523221  
1 1 1 -14 22  10 o 7.1221  1.6477 0.5712  0.3260  -3.3151 1.2376  0.8608  0.3379  5.2956  2.6621 8.9486  1.9424 -3.652987      3.295379  
1 1 1 -14 22  11 o 25.063  1.3717 0.0000  0.0000  ?       ?       6.4213  0.6876  ?       ?      25.063  1.3717 ?              ?         
1 1 1 -14 22  12 o 36.049  1.7448 13.554  1.2579  13.554  1.2579  ?       ?       36.049  1.7448 ?       ?      ?              ?         
1 1 1 -14 22  13 o 35.075  1.7159 12.886  1.2037  12.886  1.2037  ?       ?       35.075  1.7159 ?       ?      ?              ?         
1 1 1 -14 22  14 o 23.798  0.9986 5.5788  0.4627  7.1600  0.7695  4.6832  0.5792  26.286  1.4638 21.310  1.3589 4.975653       1.997276  
1 1 1 -14 22  16 o 24.310  2.5604 0.0000  0.0000  ?       ?       7.0279  1.2449  ?       ?      24.310  2.5604 ?              ?         
1 1 1 -14 22  17 f 28.237  1.0736 8.4481  0.6053  7.8875  0.8297  9.0859  0.8850  27.233  1.5233 29.241  1.5133 -2.007250      2.147222  
1 1 1 -14 22  18 o 18.123  1.2964 3.4694  0.4699  3.4694  0.4699  ?       ?       18.123  1.2964 ?       ?      ?              ?         
1 1 1 -14 22  19 o 12.169  3.0110 2.0692  0.8674  0.9689  1.0069  5.2352  1.7080  8.3339  3.5183 16.004  4.8873 -7.670155      6.021973  
1 1 1 -14 22  21 o 8.6183  1.6708 1.1247  0.3323  1.3232  0.3668  0.2150  0.7852  10.860  1.6886 6.3764  2.8834 4.483814       3.341526  
1 1 1 -14 23  1  o 28.757  1.4021 0.0000  0.0000  ?       ?       8.3808  0.8064  ?       ?      28.757  1.4021 ?              ?         
1 1 1 -14 23  2  o 17.160  1.4646 3.2466  0.4303  3.4958  0.5063  2.5987  0.8165  18.574  1.3630 15.745  2.5927 2.828364       2.929174  
1 1 1 -14 23  3  o 31.857  1.6067 10.350  1.0237  10.350  1.0237  ?       ?       31.857  1.6067 ?       ?      ?              ?         
1 1 1 -14 23  4  o 11.727  1.0754 1.3997  0.2377  1.9508  0.3583  0.9666  0.3176  13.875  1.2911 9.5801  1.7203 4.294522       2.150858  
1 1 1 -14 23  6  o 14.769  1.2656 0.0000  0.0000  ?       ?       2.2114  0.3738  ?       ?      14.769  1.2656 ?              ?         
1 1 1 -14 23  7  o 33.883  1.7887 12.030  1.1975  9.7218  1.6063  14.917  1.7967  30.164  2.6626 37.601  2.3892 -7.436398      3.577373  
1 1 1 -14 23  8  o 48.588  2.3761 25.477  2.2656  22.082  2.8835  30.956  3.6628  44.688  3.2262 52.487  3.4892 -7.799236      4.752176  
1 1 1 -14 23  9  o 17.228  0.8900 2.9250  0.3013  3.6156  0.4833  2.4857  0.3854  18.830  1.2833 15.625  1.2334 3.205660       1.779913  
1 1 1 -14 23  10 o 15.847  0.9167 2.5647  0.2898  2.8357  0.4192  2.3167  0.4010  16.658  1.2583 15.036  1.3335 1.621286       1.833412  
1 1 1 -14 23  11 o 40.828  1.9615 17.690  1.6017  17.690  1.6017  ?       ?       40.828  1.9615 ?       ?      ?              ?         
1 1 1 -14 23  12 o 21.005  1.3535 4.5437  0.5686  4.5437  0.5686  ?       ?       21.005  1.3535 ?       ?      ?              ?         
1 1 1 -14 23  14 o 15.764  1.8830 3.3645  0.4741  3.8572  0.5591  2.1025  0.8947  19.117  1.4623 12.411  3.4705 6.706172       3.766025  
1 1 1 -14 23  15 o 23.066  1.3828 5.6084  0.6379  5.6084  0.6379  ?       ?       23.066  1.3828 ?       ?      ?              ?         
1 1 1 -14 23  16 o 18.602  1.4861 3.6943  0.5529  3.6943  0.5529  ?       ?       18.602  1.4861 ?       ?      ?              ?         
1 1 1 -14 23  17 o 9.3579  1.9191 0.0000  0.0000  ?       ?       1.0093  0.3468  ?       ?      9.3579  1.9191 ?              ?         
1 1 1 -14 23  18 o 8.2738  3.4991 0.9649  0.9988  0.9649  0.9988  ?       ?       8.2738  3.4991 ?       ?      ?              ?         
1 1 1 -14 23  19 o 6.4420  1.5818 0.5037  0.3191  0.8123  0.3501  -1.0131 0.7761  8.1318  2.1280 4.7522  2.3409 3.379621       3.163516  
1 1 1 -14 23  21 o 8.9020  1.9273 1.1042  0.3305  1.0666  0.3634  1.2837  0.7943  9.2798  2.0147 8.5243  3.2862 0.7554779      3.854616  
1 1 1 -14 24  1  f 26.517  0.9747 7.0825  0.5145  7.7612  0.7747  6.5469  0.6883  27.638  1.4015 25.397  1.3550 2.240932       1.949438  
1 1 1 -14 24  2  o 4.1365  1.1977 -0.1673 0.2021  0.2665  0.2663  -0.7567 0.3104  5.4391  1.9373 2.8339  1.4087 2.605240       2.395356  
1 1 1 -14 24  3  o 24.590  1.2948 0.0000  0.0000  ?       ?       6.1416  0.6368  ?       ?      24.590  1.2948 ?              ?         
1 1 1 -14 24  4  o 8.7113  1.2480 0.8093  0.2099  0.8296  0.2887  0.7866  0.3056  8.8494  1.6914 8.5733  1.8356 0.2760725      2.496049  
1 1 1 -14 24  5  o 28.241  1.5955 7.9717  0.8143  9.3829  1.5716  7.4539  0.9520  29.601  2.6547 26.881  1.7708 2.719404       3.191075  
1 1 1 -14 24  7  o 26.542  1.4583 7.2354  0.7741  7.2354  0.7741  ?       ?       26.542  1.4583 ?       ?      ?              ?         
1 1 1 -14 24  8  o 24.627  1.0044 6.2164  0.4927  6.5174  0.7373  5.9735  0.6622  25.141  1.4663 24.114  1.3732 1.027060       2.008889  
1 1 1 -14 24  9  o 27.677  1.0269 7.8302  0.5634  8.5736  0.8692  7.2916  0.7398  28.760  1.5112 26.594  1.3910 2.165407       2.053879  
1 1 1 -14 24  10 o 33.733  1.1819 11.905  0.7967  11.553  1.1379  12.243  1.1158  33.206  1.7133 34.259  1.6285 -1.052265      2.363794  
1 1 1 -14 24  12 o 6.0086  1.5544 0.3412  0.2903  0.6061  0.3156  -1.1118 0.7392  7.2786  2.0697 4.7386  2.3197 2.540017       3.108772  
1 1 1 -14 24  13 o 13.433  1.0010 1.9109  0.2689  1.9067  0.3830  1.9151  0.3776  13.411  1.4280 13.454  1.4032 -0.4276371E-01 2.001997  
1 1 1 -14 24  14 o 26.851  1.0627 7.6427  0.5700  7.8787  0.8305  7.4326  0.7838  27.218  1.5257 26.483  1.4798 0.7348957      2.125399  
1 1 1 -14 24  15 o 5.3740  1.4111 0.2061  0.2275  -0.1012 0.3184  0.5263  0.3251  4.0440  1.8321 6.7039  2.1467 -2.659873      2.822234  
1 1 1 -14 24  16 o 15.114  1.9221 3.8656  0.6022  0.7229  1.0408  5.4474  0.7384  7.9435  3.4689 22.285  1.6567 -14.34128      3.844215  
1 1 1 -14 24  18 o 5.1561  2.1281 0.0000  0.0000  ?       ?       0.2191  0.3554  ?       ?      5.1561  2.1281 ?              ?         
1 1 1 -14 24  19 o 3.0601  1.5087 -0.6129 0.3339  -0.6129 0.3339  ?       ?       3.0601  1.5087 ?       ?      ?              ?         
1 1 1 -14 24  20 o 12.849  1.8516 1.4842  0.3535  1.0940  0.3799  3.9968  0.9641  9.3197  2.0901 16.378  3.0570 -7.057861      3.703207  
1 1 1 -14 25  1  o 20.212  0.8997 4.1413  0.3630  4.3881  0.5346  3.9304  0.4944  20.765  1.2873 19.660  1.2573 1.104887       1.799427  
1 1 1 -14 25  2  o 8.8872  2.2241 0.5586  0.3277  1.3820  1.0520  0.4701  0.3448  11.020  3.8581 6.7545  2.2138 4.265459       4.448138  
1 1 1 -14 25  3  o 32.576  1.3503 10.807  0.8329  10.251  1.0146  11.957  1.4587  31.523  1.6093 33.628  2.1688 -2.104427      2.700686  
1 1 1 -14 25  4  f 22.826  1.4026 5.3448  0.6403  5.3448  0.6403  ?       ?       22.826  1.4026 ?       ?      ?              ?         
1 1 1 -14 25  6  o 14.353  1.2924 0.0000  0.0000  ?       ?       2.1140  0.3710  ?       ?      14.353  1.2924 ?              ?         
1 1 1 -14 25  7  o 19.464  0.8899 3.7069  0.3383  4.8801  0.5528  3.0044  0.4278  21.809  1.2674 17.118  1.2495 4.690960       1.779795  
1 1 1 -14 25  8  o 13.894  1.3326 0.0000  0.0000  ?       ?       1.9873  0.3703  ?       ?      13.894  1.3326 ?              ?         
1 1 1 -14 25  9  o 24.839  1.3864 0.0000  0.0000  ?       ?       6.4104  0.6887  ?       ?      24.839  1.3864 ?              ?         
1 1 1 -14 25  10 o 5.1556  1.7085 -0.4183 0.2859  -0.5473 0.3079  0.3918  0.7714  3.0581  1.4970 7.2531  3.0717 -4.195009      3.417055  
1 1 1 -14 25  11 o 18.678  0.9532 3.6366  0.3537  3.9877  0.5394  3.3718  0.4685  19.433  1.3879 17.923  1.3069 1.509636       1.906354  
1 1 1 -14 25  13 o 11.780  1.4286 1.4788  0.3366  1.4788  0.3366  ?       ?       11.780  1.4286 ?       ?      ?              ?         
1 1 1 -14 25  14 o 21.178  1.6499 4.1096  0.5257  7.5491  1.4086  3.5531  0.5666  24.239  2.9057 18.117  1.5637 6.122156       3.299761  
1 1 1 -14 25  17 o 4.4591  1.9739 0.0000  0.0000  ?       ?       0.0112  0.3488  ?       ?      4.4591  1.9739 ?              ?         
1 1 1 -14 26  1  o 24.874  0.9320 6.3429  0.4631  5.9012  0.6439  6.8160  0.6664  23.966  1.3434 25.782  1.2923 -1.816490      1.864087  
1 1 1 -14 26  3  o 31.486  1.5090 0.0000  0.0000  ?       ?       10.278  0.9503  ?       ?      31.486  1.5090 ?              ?         
1 1 1 -14 26  4  o 18.869  1.2988 3.6576  0.4901  3.6576  0.4901  ?       ?       18.869  1.2988 ?       ?      ?              ?         
1 1 1 -14 26  5  o 8.6751  1.9284 0.0000  0.0000  ?       ?       0.8269  0.3258  ?       ?      8.6751  1.9284 ?              ?         
1 1 1 -14 26  6  o 21.088  1.2944 4.5877  0.5459  4.5877  0.5459  ?       ?       21.088  1.2944 ?       ?      ?              ?         
1 1 1 -14 26  7  o 19.507  0.9528 3.9764  0.3705  3.8560  0.5405  4.0831  0.5089  19.191  1.4083 19.823  1.2837 -0.6323738     1.905555  
1 1 1 -14 26  8  o 19.736  1.3372 4.2864  0.4932  4.3542  0.6048  4.1517  0.8520  20.289  1.4906 19.183  2.2206 1.105862       2.674499  
1 1 1 -14 26  9  o 10.246  1.5312 1.1225  0.3138  1.1225  0.3138  ?       ?       10.246  1.5312 ?       ?      ?              ?         
1 1 1 -14 26  10 o 15.480  1.3248 0.0000  0.0000  ?       ?       2.5087  0.4101  ?       ?      15.480  1.3248 ?              ?         
1 1 1 -14 26  11 o 8.4991  1.8544 0.8258  0.3065  0.8258  0.3065  ?       ?       8.4991  1.8544 ?       ?      ?              ?         
1 1 1 -14 26  12 o 6.3939  1.8388 0.4057  0.3415  -1.0529 1.1327  0.5516  0.3582  5.9509  2.9040 6.8368  2.2564 -0.8859439     3.677557  
1 1 1 -14 26  13 o 4.8100  1.2532 0.0319  0.2067  0.5063  0.2895  -0.4612 0.2951  6.5577  2.0139 3.0623  1.4922 3.495404       2.506495  
1 1 1 -14 26  14 o 11.359  1.5638 1.4114  0.3553  1.4114  0.3553  ?       ?       11.359  1.5638 ?       ?      ?              ?         
1 1 1 -14 26  15 o 7.6012  3.3953 0.8479  1.0577  0.8479  1.0577  ?       ?       7.6012  3.3953 ?       ?      ?              ?         
1 1 1 -14 26  16 o 5.0665  1.6002 0.0551  0.3218  0.2436  0.3538  -0.8495 0.7750  5.2698  2.1404 4.8632  2.3794 0.4066195      3.200479  
1 1 1 -14 26  17 o 15.213  1.7192 2.9031  0.4178  2.8197  0.4758  3.1836  0.8729  15.893  1.4970 14.533  3.0954 1.359941       3.438395  
1 1 1 -14 27  1  o 10.003  1.5346 1.0421  0.3070  1.0421  0.3070  ?       ?       10.003  1.5346 ?       ?      ?              ?         
1 1 1 -14 27  2  o 12.665  1.6062 2.1502  0.3345  2.5892  0.3969  1.0746  0.6212  15.854  1.2516 9.4749  2.9586 6.379417       3.212430  
1 1 1 -14 27  3  o 9.7718  1.2124 1.0712  0.2218  1.6174  0.3186  0.5573  0.3091  12.496  1.2748 7.0471  2.0626 5.449332       2.424761  
1 1 1 -14 27  4  o 18.924  1.2683 0.0000  0.0000  ?       ?       3.7247  0.4800  ?       ?      18.924  1.2683 ?              ?         
1 1 1 -14 27  5  o 6.2359  1.7741 0.1627  0.2665  0.0415  0.2921  0.7668  0.6519  4.3902  1.8757 8.0817  3.0119 -3.691516      3.548154  
1 1 1 -14 27  6  o 11.334  1.5680 0.0000  0.0000  ?       ?       1.3764  0.3554  ?       ?      11.334  1.5680 ?              ?         
1 1 1 -14 27  7  o 14.211  0.9938 2.1436  0.2791  2.5030  0.3943  1.7830  0.3949  15.478  1.2739 12.944  1.5256 2.534340       1.987527  
1 1 1 -14 27  8  o 8.7814  2.1051 0.0000  0.0000  ?       ?       0.8965  0.3655  ?       ?      8.7814  2.1051 ?              ?         
1 1 1 -14 27  9  o 15.461  2.2304 2.3548  0.4607  4.6802  1.3901  2.0678  0.4883  17.241  4.0882 13.682  1.7847 3.558930       4.460736  
1 1 1 -14 27  10 f 9.3310  1.3721 1.0173  0.2501  1.1657  0.3362  0.8334  0.3743  10.347  1.6248 8.3146  2.2116 2.032825       2.744269  
1 1 1 -14 27  11 f 14.690  1.3360 0.0000  0.0000  ?       ?       2.2988  0.3925  ?       ?      14.690  1.3360 ?              ?         
1 1 1 -14 27  12 o 19.179  1.3812 3.9466  0.5298  3.9466  0.5298  ?       ?       19.179  1.3812 ?       ?      ?              ?         
1 1 1 -14 27  14 o 10.787  1.6684 1.2976  0.3600  1.2976  0.3600  ?       ?       10.787  1.6684 ?       ?      ?              ?         
1 1 1 -14 27  15 o 9.7043  1.5328 1.5862  0.3704  2.1380  0.4307  0.0173  0.7262  13.751  1.5659 5.6575  2.6354 8.093508       3.065518  
1 1 1 -14 27  16 o 19.377  1.5111 3.9465  0.4837  3.4046  0.5373  6.2631  1.1109  17.352  1.5483 21.402  2.5954 -4.049730      3.022133  
1 1 1 -14 28  1  o 18.468  1.1874 0.0000  0.0000  ?       ?       3.5435  0.4386  ?       ?      18.468  1.1874 ?              ?         
1 1 1 -14 28  2  f 4.6197  1.4908 -0.0676 0.2631  0.0009  0.2953  -0.3316 0.5796  4.2418  1.8501 4.9976  2.3382 -0.7558041     2.981604  
1 1 1 -14 28  4  o 10.999  1.0556 1.2753  0.2300  1.0549  0.3144  1.5288  0.3372  9.9439  1.5811 12.053  1.3989 -2.109242      2.111142  
1 1 1 -14 28  5  o 4.5584  1.2393 -0.1605 0.2214  0.4590  0.3002  -0.8998 0.3279  6.3876  2.0648 2.7293  1.3713 3.658253       2.478699  
1 1 1 -14 28  6  o 17.267  1.3428 3.1548  0.4637  3.1548  0.4637  ?       ?       17.267  1.3428 ?       ?      ?              ?         
1 1 1 -14 28  7  o 19.980  2.0420 5.1473  0.6549  4.7826  1.2900  5.2740  0.7602  18.075  3.6963 21.885  1.7367 -3.810539      4.083927  
1 1 1 -14 28  9  o 8.9459  1.7779 0.9162  0.3068  0.9162  0.3068  ?       ?       8.9459  1.7779 ?       ?      ?              ?         
1 1 1 -14 28  11 o 20.634  1.0114 4.4963  0.4102  5.5061  0.6587  3.8568  0.5242  22.419  1.4690 18.849  1.3906 3.570242       2.022793  
1 1 1 -14 28  12 o 14.397  1.5102 2.0046  0.3492  1.7185  0.3831  3.4062  0.8479  12.508  1.5316 16.286  2.6033 -3.777877      3.020378  
1 1 1 -14 28  13 o 8.1405  1.9395 0.4911  0.2952  0.2267  0.3180  2.1412  0.7943  4.9858  2.0278 11.295  3.3067 -6.309227      3.878947  
1 1 1 -14 28  14 o 5.6688  1.7752 -0.0160 0.3096  -0.2212 0.3416  0.9294  0.7333  3.7567  1.7646 7.5809  3.0808 -3.824176      3.550343  
1 1 1 -14 29  2  o 5.6844  1.4955 0.3352  0.2415  0.4836  0.2649  -0.3940 0.5871  6.4866  1.9131 4.8823  2.2991 1.604284       2.990972  
1 1 1 -14 29  3  o 11.283  1.5426 0.0000  0.0000  ?       ?       1.3746  0.3481  ?       ?      11.283  1.5426 ?              ?         
1 1 1 -14 29  4  o 9.5775  2.1715 1.0685  0.3641  1.6208  1.0182  0.9875  0.3899  10.064  3.7614 9.0911  2.1712 0.9727955      4.343092  
1 1 1 -14 29  5  o 10.106  1.5978 0.0000  0.0000  ?       ?       1.1124  0.3229  ?       ?      10.106  1.5978 ?              ?         
1 1 1 -14 29  6  o 12.685  0.9996 1.6786  0.2461  2.3436  0.3804  1.1999  0.3227  14.865  1.2795 10.505  1.5360 4.360174       1.999147  
1 1 1 -14 29  7  o 20.878  1.2861 0.0000  0.0000  ?       ?       4.6333  0.5370  ?       ?      20.878  1.2861 ?              ?         
1 1 1 -14 29  8  o 17.140  0.9040 3.1083  0.3083  3.3199  0.4649  2.9422  0.4119  17.623  1.3191 16.656  1.2366 0.9675446      1.808083  
1 1 1 -14 29  9  o 20.469  1.2914 4.5237  0.5287  4.5237  0.5287  ?       ?       20.469  1.2914 ?       ?      ?              ?         
1 1 1 -14 29  10 o 22.096  1.3148 5.1844  0.5406  4.5462  0.6414  6.7496  1.0044  20.301  1.5797 23.891  2.1021 -3.589687      2.629519  
1 1 1 -14 29  11 o 9.1641  1.4828 1.3695  0.3293  1.8185  0.3829  0.0952  0.6450  12.735  1.5033 5.5929  2.5564 7.142379       2.965650  
1 1 1 -14 29  12 o 6.4879  1.6064 0.5811  0.2983  0.7790  0.3347  -0.1819 0.6573  7.8089  2.0981 5.1669  2.4330 2.641961       3.212751  
1 1 1 -14 30  1  o 11.286  2.0794 0.8309  0.3525  3.7588  1.0851  0.4854  0.3727  16.098  3.4693 6.4732  2.2934 9.625240       4.158863  
1 1 1 -14 30  2  o 6.1641  1.5074 0.4593  0.2445  0.6026  0.2744  -0.0928 0.5384  7.1689  1.8876 5.1593  2.3508 2.009678       3.014830  
1 1 1 -14 30  3  o 9.4439  1.2359 1.0254  0.2249  1.2265  0.3114  0.8059  0.3253  10.652  1.4614 8.2354  1.9934 2.416921       2.471704  
1 1 1 -14 30  5  o 19.812  1.2635 0.0000  0.0000  ?       ?       4.1768  0.5006  ?       ?      19.812  1.2635 ?              ?         
1 1 1 -14 30  6  o 15.656  1.3260 0.0000  0.0000  ?       ?       2.6537  0.4152  ?       ?      15.656  1.3260 ?              ?         
1 1 1 -14 30  7  o 13.545  1.5484 2.3754  0.3707  2.8601  0.4744  1.6152  0.5941  16.183  1.4657 10.906  2.7279 5.276323       3.096784  
1 1 1 -14 30  8  o 21.860  1.4081 5.3633  0.5959  7.6701  0.9738  3.9823  0.7535  25.555  1.9053 18.166  2.0738 7.388826       2.816165  
1 1 1 -14 30  9  o 5.2860  1.5796 0.2218  0.2966  0.3899  0.3375  -0.3495 0.6221  5.7555  2.1627 4.8166  2.3029 0.9389000      3.159188  
1 1 1 -14 30  10 o 22.924  1.4082 5.4920  0.5689  4.5801  0.6475  8.5761  1.1908  20.036  1.6159 25.812  2.3067 -5.776270      2.816395  
1 1 1 -14 31  1  o 6.3832  1.0795 0.3252  0.2111  1.0151  0.2917  -0.4338 0.3060  9.6053  1.5183 3.1610  1.5349 6.444306       2.158991  
1 1 1 -14 31  3  o 5.5090  1.1582 0.1130  0.2205  0.7888  0.2904  -0.8064 0.3388  8.1630  1.8252 2.8550  1.4264 5.308036       2.316494  
1 1 1 -14 31  4  o 13.219  1.2746 1.9124  0.3095  1.8056  0.3681  2.1703  0.5719  12.905  1.4261 13.533  2.1131 -0.6285143     2.549278  
1 1 1 -14 31  5  o 8.3993  1.4655 0.3330  0.2587  -0.0980 0.2868  2.2138  0.5991  3.7397  1.7074 13.059  2.3823 -9.319136      2.930934  
1 1 1 -14 31  6  o 19.044  1.2468 4.2048  0.4590  4.1679  0.5822  4.2655  0.7463  19.292  1.5088 18.796  1.9852 0.4966660      2.493527  
1 1 1 -14 31  7  o 4.1791  1.3355 -0.1234 0.2645  0.1699  0.2975  -1.2263 0.5770  4.6914  1.9425 3.6667  1.8333 1.024777       2.670995  
1 1 1 -14 32  1  o 11.197  1.3810 1.4895  0.2676  1.4538  0.3146  1.5829  0.5088  11.494  1.3688 10.900  2.3989 0.5933142      2.761912  
1 1 1 -14 32  2  o 4.5826  1.8904 0.1594  0.2803  0.1594  0.2803  ?       ?       4.5826  1.8904 ?       ?      ?              ?         
1 1 1 -14 32  3  o 3.7457  1.2470 -0.2579 0.2482  -0.0147 0.2839  -1.0464 0.5113  3.9595  1.7641 3.5319  1.7629 0.4275155      2.493984  
1 1 1 -14 32  4  o 17.479  1.1786 3.1262  0.3738  2.6358  0.4332  4.5559  0.7396  15.430  1.4036 19.527  1.8937 -4.096965      2.357150  
1 1 1 -13 -25 5  o 5.9746  1.4775 0.1326  0.3020  0.9907  0.4303  -0.7003 0.4239  8.4989  2.4164 3.4502  1.7007 5.048729       2.954940  
1 1 1 -13 -25 6  o 2.9890  1.5110 -1.2416 0.4371  -1.2416 0.4371  ?       ?       2.9890  1.5110 ?       ?      ?              ?         
1 1 1 -13 -25 7  o 10.653  1.6072 1.4612  0.3307  1.5055  0.4919  1.4248  0.4466  10.704  2.3611 10.602  2.1811 0.1018171      3.214341  
1 1 1 -13 -25 8  o 3.9591  1.8814 0.0000  0.0000  ?       ?       -0.2992 0.4041  ?       ?      3.9591  1.8814 ?              ?         
1 1 1 -13 -25 9  o 6.6505  1.7481 0.5744  0.3090  0.7247  0.4756  0.4645  0.4065  7.1734  2.5857 6.1276  2.3533 1.045811       3.496275  
1 1 1 -13 -25 10 f 6.1579  1.6802 0.3490  0.3037  0.8600  0.4975  0.0453  0.3835  7.6831  2.6565 4.6327  2.0579 3.050413       3.360369  
1 1 1 -13 -25 11 o 5.1247  1.5318 -0.0863 0.3298  -0.8786 0.4833  0.6040  0.4511  3.5557  1.7662 6.6936  2.5032 -3.137927      3.063591  
1 1 1 -13 -25 12 o 5.3434  1.6554 0.1570  0.3483  -0.0882 0.5231  0.3522  0.4668  4.8798  2.2590 5.8071  2.4204 -0.9273090     3.310864  
1 1 1 -13 -25 13 o 6.1545  1.6860 0.4038  0.3393  -0.1186 0.5228  0.7839  0.4459  4.8263  2.2435 7.4826  2.5175 -2.656343      3.372090  
1 1 1 -13 -25 14 o 4.2522  1.4413 -0.4120 0.3435  -0.2030 0.5368  -0.5569 0.4470  4.7325  2.2209 3.7718  1.8377 0.9606357      2.882590  
1 1 1 -13 -25 15 o 5.8020  1.7489 0.3159  0.3574  0.2916  0.4949  0.3424  0.5166  5.7074  2.4401 5.8966  2.5061 -0.1891565     3.497821  
1 1 1 -13 -25 16 o 9.7578  1.8822 1.3581  0.3921  1.8128  0.5734  0.9585  0.5375  11.511  2.5577 8.0044  2.7619 3.506663       3.764324  
1 1 1 -13 -25 17 o 12.605  1.7095 1.7282  0.4186  4.0033  0.7734  0.7854  0.4979  17.858  2.1654 7.3518  2.6460 10.50588       3.419088  
1 1 1 -13 -24 1  o 3.3590  1.1124 -0.2726 0.1928  -0.5038 0.2608  0.0060  0.2863  2.6841  1.3257 4.0339  1.7867 -1.349840      2.224814  
1 1 1 -13 -24 3  o 13.939  1.2504 0.0000  0.0000  ?       ?       2.1054  0.3486  ?       ?      13.939  1.2504 ?              ?         
1 1 1 -13 -24 5  o 13.655  0.8621 1.9571  0.2310  1.8692  0.2966  2.0927  0.3683  13.336  1.1120 13.974  1.3178 -0.6382446     1.724288  
1 1 1 -13 -24 6  o 7.6760  1.6736 0.6822  0.2498  0.6822  0.2498  ?       ?       7.6760  1.6736 ?       ?      ?              ?         
1 1 1 -13 -24 7  o 5.2391  2.0390 0.0000  0.0000  ?       ?       0.2793  0.3073  ?       ?      5.2391  2.0390 ?              ?         
1 1 1 -13 -24 8  o 6.0319  2.0324 0.0000  0.0000  ?       ?       0.4383  0.2906  ?       ?      6.0319  2.0324 ?              ?         
1 1 1 -13 -24 10 o 4.6373  1.3310 0.1644  0.1966  0.2702  0.2255  -0.1712 0.4016  5.0083  1.7830 4.2664  1.9767 0.7418733      2.662075  
1 1 1 -13 -24 13 o 5.6675  2.0680 0.0000  0.0000  ?       ?       0.3669  0.3050  ?       ?      5.6675  2.0680 ?              ?         
1 1 1 -13 -24 14 o 5.3105  2.0513 0.0000  0.0000  ?       ?       0.2941  0.3099  ?       ?      5.3105  2.0513 ?              ?         
1 1 1 -13 -24 15 o 4.8206  2.2146 0.0000  0.0000  ?       ?       -0.1042 0.4909  ?       ?      4.8206  2.2146 ?              ?         
1 1 1 -13 -24 16 o 6.7984  1.5845 0.1672  0.3691  1.2884  0.5143  -1.0230 0.5299  9.8826  2.5761 3.7143  1.8456 6.168274       3.169020  
1 1 1 -13 -24 17 o 7.3980  1.8230 0.6104  0.3946  -0.0557 0.5566  1.2836  0.5596  5.2026  2.3766 9.5934  2.7649 -4.390805      3.645978  
1 1 1 -13 -24 18 o 5.5023  2.4832 0.1260  0.5795  0.1260  0.5795  ?       ?       5.5023  2.4832 ?       ?      ?              ?         
1 1 1 -13 -24 19 o 6.7686  1.7711 0.4820  0.3942  -0.3268 0.5881  1.1416  0.5311  4.7250  2.2543 8.8122  2.7324 -4.087108      3.542292  
1 1 1 -13 -24 20 o 9.2720  2.0418 1.2737  0.4167  1.6370  0.6540  1.0254  0.5407  10.271  2.9984 8.2730  2.7722 1.998051       4.083565  
1 1 1 -13 -23 1  o 21.936  1.2726 5.2389  0.5357  4.6842  0.6579  6.3308  0.9230  20.563  1.5996 23.310  1.9798 -2.746969      2.545244  
1 1 1 -13 -23 2  o 8.8896  1.7224 0.8235  0.2797  0.5817  0.3168  1.6773  0.5953  6.8092  2.1102 10.970  2.7228 -4.160682      3.444746  
1 1 1 -13 -23 3  o 12.069  1.4266 1.8133  0.2978  1.9871  0.3613  1.4450  0.5259  13.603  1.3280 10.535  2.5252 3.067392       2.853111  
1 1 1 -13 -23 4  o 4.2587  1.4024 -0.1692 0.2486  -0.1947 0.2866  -0.0917 0.5001  3.5428  1.6523 4.9746  2.2664 -1.431784      2.804753  
1 1 1 -13 -23 5  o 14.320  1.1779 1.6968  0.2903  1.1682  0.3256  3.7459  0.6412  10.329  1.5762 18.311  1.7507 -7.982203      2.355734  
1 1 1 -13 -23 6  o 13.272  1.2848 2.0818  0.3106  2.4526  0.4064  1.5611  0.4816  15.153  1.3409 11.392  2.1919 3.761723       2.569548  
1 1 1 -13 -23 7  o 4.1088  1.3259 -0.0855 0.2220  -0.0513 0.2607  -0.1756 0.4232  3.7782  1.6867 4.4394  2.0463 -0.6611903     2.651804  
1 1 1 -13 -23 8  o 10.863  1.2207 1.1405  0.2392  0.8915  0.2783  1.8443  0.4679  8.9138  1.6207 12.812  1.8258 -3.898352      2.441379  
1 1 1 -13 -23 9  o 6.2594  2.0106 0.0000  0.0000  ?       ?       0.4556  0.2850  ?       ?      6.2594  2.0106 ?              ?         
1 1 1 -13 -23 10 o 13.554  1.0051 1.7916  0.2306  1.6444  0.2597  2.3397  0.5012  12.581  1.0322 14.527  1.7250 -1.945839      2.010221  
1 1 1 -13 -23 11 o 6.9187  1.1801 0.5884  0.1768  0.8022  0.2258  0.2496  0.2843  8.6924  1.2990 5.1449  1.9705 3.547527       2.360164  
1 1 1 -13 -23 12 o 4.7756  1.9017 0.0000  0.0000  ?       ?       0.1821  0.2721  ?       ?      4.7756  1.9017 ?              ?         
1 1 1 -13 -23 13 o 5.6201  1.1713 0.2087  0.1644  -0.0586 0.2022  0.7300  0.2824  3.2997  1.4790 7.9405  1.8168 -4.640821      2.342684  
1 1 1 -13 -23 14 o 4.9976  1.9090 0.0000  0.0000  ?       ?       0.2348  0.2663  ?       ?      4.9976  1.9090 ?              ?         
1 1 1 -13 -23 15 o 15.041  0.9644 2.3422  0.2901  2.3422  0.2901  ?       ?       15.041  0.9644 ?       ?      ?              ?         
1 1 1 -13 -23 16 o 11.423  1.2926 0.0000  0.0000  ?       ?       1.3884  0.2953  ?       ?      11.423  1.2926 ?              ?         
1 1 1 -13 -23 17 o 8.9388  1.2394 0.8474  0.2216  0.8474  0.2216  ?       ?       8.9388  1.2394 ?       ?      ?              ?         
1 1 1 -13 -23 19 o 5.8881  1.7301 0.4082  0.2170  0.4082  0.2170  ?       ?       5.8881  1.7301 ?       ?      ?              ?         
1 1 1 -13 -23 20 o 7.6070  1.7229 0.5788  0.4175  -0.6415 0.6420  1.4732  0.5496  4.6460  2.2478 10.568  2.6118 -5.922003      3.445900  
1 1 1 -13 -23 21 o 5.3242  1.7242 0.0325  0.4038  0.0109  0.6635  0.0452  0.5089  5.5217  2.5516 5.1267  2.3197 0.3949981      3.448423  
1 1 1 -13 -23 22 o 9.7683  2.9979 0.0000  0.0000  ?       ?       1.4877  0.6416  ?       ?      9.7683  2.9979 ?              ?         
1 1 1 -13 -23 23 f 5.8590  1.8605 0.0999  0.4438  0.7280  0.7334  -0.2631 0.5575  7.0329  2.9874 4.6851  2.2184 2.347822       3.721054  
1 1 1 -13 -22 2  o 8.6655  1.1124 0.7833  0.1843  0.6123  0.2311  1.0818  0.3053  7.3556  1.6147 9.9753  1.5304 -2.619686      2.224721  
1 1 1 -13 -22 3  o 9.7166  0.9717 0.9924  0.1864  0.9188  0.2415  1.1007  0.2930  9.3116  1.2968 10.122  1.4474 -0.8100471     1.943318  
1 1 1 -13 -22 4  o 8.8565  1.7956 0.0000  0.0000  ?       ?       0.8928  0.3070  ?       ?      8.8565  1.7956 ?              ?         
1 1 1 -13 -22 5  o 7.8329  1.1805 0.7503  0.1815  0.9712  0.2332  0.4114  0.2889  9.6208  1.2119 6.0449  2.0262 3.575924       2.361030  
1 1 1 -13 -22 6  o 3.7313  1.6939 0.0000  0.0000  ?       ?       -0.1036 0.2739  ?       ?      3.7313  1.6939 ?              ?         
1 1 1 -13 -22 7  o 3.5505  1.6244 0.0000  0.0000  ?       ?       -0.1339 0.2611  ?       ?      3.5505  1.6244 ?              ?         
1 1 1 -13 -22 8  o 8.5507  1.1358 0.8947  0.1807  1.2050  0.2364  0.4590  0.2802  10.770  1.0977 6.3310  1.9889 4.439238       2.271685  
1 1 1 -13 -22 9  f 15.772  1.0306 2.5711  0.3251  2.5711  0.3251  ?       ?       15.772  1.0306 ?       ?      ?              ?         
1 1 1 -13 -22 10 o 7.8542  1.1287 0.6696  0.1648  0.6309  0.2039  0.7427  0.2801  7.6146  1.3902 8.0937  1.7785 -0.4791837     2.257335  
1 1 1 -13 -22 11 o 8.8105  1.0672 0.8041  0.1880  0.8041  0.1880  ?       ?       8.8105  1.0672 ?       ?      ?              ?         
1 1 1 -13 -22 12 o 8.3510  1.0647 0.7382  0.1665  0.6896  0.2056  0.8310  0.2838  8.0975  1.2694 8.6045  1.7097 -0.5070257     2.129364  
1 1 1 -13 -22 13 o 9.0769  0.8804 0.8420  0.1550  0.7733  0.1937  0.9644  0.2585  8.6168  1.1240 9.5370  1.3553 -0.9201212     1.760731  
1 1 1 -13 -22 14 o 10.134  1.1951 1.2658  0.2156  1.7418  0.2860  0.6387  0.3283  12.936  1.1054 7.3324  2.1192 5.603924       2.390177  
1 1 1 -13 -22 15 f 11.909  0.9546 1.5184  0.2190  1.5619  0.2781  1.4474  0.3554  12.236  1.1364 11.582  1.5342 0.6532402      1.909218  
1 1 1 -13 -22 16 o 5.5104  0.9526 0.2714  0.1617  0.6926  0.2066  -0.3959 0.2600  8.1031  1.2746 2.9177  1.4162 5.185361       1.905269  
1 1 1 -13 -22 17 o 2.5271  1.2183 -0.2568 0.1833  -0.2568 0.1833  ?       ?       2.5271  1.2183 ?       ?      ?              ?         
1 1 1 -13 -22 18 o 8.6527  1.0644 0.8670  0.1713  1.1189  0.2316  0.5630  0.2545  10.341  1.1200 6.9643  1.8104 3.376654       2.128827  
1 1 1 -13 -22 19 o 3.8089  1.6166 0.0442  0.2145  0.0442  0.2145  ?       ?       3.8089  1.6166 ?       ?      ?              ?         
1 1 1 -13 -22 20 o 3.5324  1.5442 -0.0067 0.2067  -0.0067 0.2067  ?       ?       3.5324  1.5442 ?       ?      ?              ?         
1 1 1 -13 -22 21 o 4.0539  1.1943 0.0891  0.1601  0.1121  0.2096  0.0568  0.2481  4.0614  1.6482 4.0464  1.7288 0.1496410E-01  2.388552  
1 1 1 -13 -22 23 o 7.7863  1.9814 0.7915  0.4154  1.3869  0.6406  0.3593  0.5458  9.5071  3.0105 6.0656  2.5769 3.441461       3.962739  
1 1 1 -13 -22 24 o 8.6513  2.1690 1.1838  0.4794  1.6063  0.7165  0.8415  0.6449  9.8572  3.1902 7.4455  2.9394 2.411714       4.337937  
1 1 1 -13 -21 2  o 6.9295  1.0594 0.5743  0.1776  1.0205  0.2347  -0.0242 0.2718  9.8791  1.1876 3.9799  1.7546 5.899226       2.118729  
1 1 1 -13 -21 3  o 3.4625  1.1142 -0.1054 0.1666  -0.0709 0.2117  -0.1617 0.2700  3.3673  1.5111 3.5578  1.6378 -0.1905246     2.228380  
1 1 1 -13 -21 4  o 11.797  1.2460 0.0000  0.0000  ?       ?       1.4496  0.2940  ?       ?      11.797  1.2460 ?              ?         
1 1 1 -13 -21 5  o 6.8742  1.4036 0.5138  0.1863  0.5138  0.1863  ?       ?       6.8742  1.4036 ?       ?      ?              ?         
1 1 1 -13 -21 6  o 7.5877  1.0957 0.6896  0.1676  1.0295  0.2255  0.2707  0.2504  9.9626  1.1320 5.2129  1.8763 4.749763       2.191351  
1 1 1 -13 -21 7  o 11.028  1.3461 1.3895  0.2823  1.0125  0.4031  1.7523  0.3954  9.2619  2.2047 12.795  1.5452 -3.532680      2.692294  
1 1 1 -13 -21 8  o 8.4105  1.3682 0.4827  0.2776  1.7741  0.4996  -0.0938 0.3338  12.624  1.9790 4.1971  1.8900 8.426676       2.736484  
1 1 1 -13 -21 9  o 4.5703  1.4153 -0.0431 0.2604  -0.3965 0.4306  0.1607  0.3270  4.1196  1.9502 5.0210  2.0516 -0.9014063     2.830621  
1 1 1 -13 -21 10 o 7.8815  1.3350 0.6380  0.2887  -0.2435 0.4232  1.4054  0.3948  4.3818  2.0298 11.381  1.7346 -6.999339      2.669994  
1 1 1 -13 -21 11 o 11.141  1.1948 0.0000  0.0000  ?       ?       1.2919  0.2662  ?       ?      11.141  1.1948 ?              ?         
1 1 1 -13 -21 12 o 5.9710  1.9008 0.0000  0.0000  ?       ?       0.3965  0.2551  ?       ?      5.9710  1.9008 ?              ?         
1 1 1 -13 -21 13 o 12.043  0.8011 1.5289  0.1870  1.9627  0.2659  1.1046  0.2630  13.822  0.9619 10.264  1.2812 3.558265       1.602107  
1 1 1 -13 -21 14 o 7.1680  1.0377 0.4696  0.1441  0.2500  0.1743  0.9450  0.2565  4.8598  1.5734 9.4762  1.3533 -4.616375      2.075346  
1 1 1 -13 -21 15 o 9.2078  1.0107 0.9806  0.1661  1.3633  0.2262  0.5331  0.2446  11.527  0.9813 6.8882  1.7672 4.639040       2.021410  
1 1 1 -13 -21 16 o 9.9667  1.0803 1.0250  0.2153  1.0250  0.2153  ?       ?       9.9667  1.0803 ?       ?      ?              ?         
1 1 1 -13 -21 17 o 2.9952  0.9879 -0.1547 0.1389  -0.1565 0.1732  -0.1513 0.2323  2.7118  1.2706 3.2786  1.5131 -0.5667562     1.975838  
1 1 1 -13 -21 18 o 3.2972  1.5609 0.0000  0.0000  ?       ?       -0.2754 0.2758  ?       ?      3.2972  1.5609 ?              ?         
1 1 1 -13 -21 19 o 6.3535  1.1790 0.4779  0.1510  0.5422  0.1856  0.3514  0.2600  7.0461  1.3655 5.6609  1.9224 1.385198       2.358038  
1 1 1 -13 -21 20 o 3.2794  1.0533 -0.0916 0.1455  -0.1108 0.1832  -0.0589 0.2395  2.9497  1.3541 3.6091  1.6138 -0.6594017     2.106640  
1 1 1 -13 -21 21 o 5.2756  1.6899 0.3092  0.2014  0.3092  0.2014  ?       ?       5.2756  1.6899 ?       ?      ?              ?         
1 1 1 -13 -21 22 o 4.0185  2.0061 -1.3820 0.6631  -1.3820 0.6631  ?       ?       4.0185  2.0061 ?       ?      ?              ?         
1 1 1 -13 -21 23 o 3.6206  1.0733 -0.1546 0.1480  -0.4066 0.1877  0.2600  0.2407  2.2449  1.1126 4.9964  1.8358 -2.751558      2.146592  
1 1 1 -13 -21 24 o 6.2236  0.9270 0.4200  0.1672  0.9399  0.2169  -0.3398 0.2623  9.4323  1.1499 3.0149  1.4543 6.417450       1.854007  
1 1 1 -13 -21 25 f 4.9755  1.0974 0.1668  0.1355  -0.0260 0.1647  0.5702  0.2383  3.0500  1.3525 6.9010  1.7284 -3.851024      2.194704  
1 1 1 -13 -21 26 o 7.0867  2.7730 0.0000  0.0000  ?       ?       0.7201  0.5700  ?       ?      7.0867  2.7730 ?              ?         
1 1 1 -13 -20 1  o 4.4222  1.6850 0.1636  0.2070  0.1636  0.2070  ?       ?       4.4222  1.6850 ?       ?      ?              ?         
1 1 1 -13 -20 2  o 3.3728  1.5625 0.0000  0.0000  ?       ?       -0.1741 0.2508  ?       ?      3.3728  1.5625 ?              ?         
1 1 1 -13 -20 3  o 12.386  1.1311 0.0000  0.0000  ?       ?       1.5856  0.2802  ?       ?      12.386  1.1311 ?              ?         
1 1 1 -13 -20 4  o 6.8421  1.0849 0.4449  0.1406  0.2914  0.1694  0.7841  0.2518  5.1911  1.5297 8.4931  1.5389 -3.301995      2.169846  
1 1 1 -13 -20 5  o 19.081  0.7306 3.6685  0.2748  3.3799  0.3547  4.1021  0.4347  18.183  0.9753 19.978  1.0880 -1.795612      1.461201  
1 1 1 -13 -20 6  f 6.4510  1.4192 0.4495  0.1782  0.4495  0.1782  ?       ?       6.4510  1.4192 ?       ?      ?              ?         
1 1 1 -13 -20 7  o 11.189  1.1323 0.0000  0.0000  ?       ?       1.2831  0.2534  ?       ?      11.189  1.1323 ?              ?         
1 1 1 -13 -20 8  o 10.220  0.8074 1.0538  0.1615  0.9965  0.2056  1.1460  0.2608  9.8841  1.0402 10.557  1.2351 -0.6728449     1.614764  
1 1 1 -13 -20 9  o 12.344  1.4353 0.0000  0.0000  ?       ?       1.5805  0.3543  ?       ?      12.344  1.4353 ?              ?         
1 1 1 -13 -20 10 o 13.513  0.7094 1.8541  0.1912  1.7909  0.2595  1.9292  0.2829  13.268  0.9777 13.759  1.0281 -0.4903975     1.418808  
1 1 1 -13 -20 11 o 10.341  0.9862 1.0885  0.2040  1.0885  0.2040  ?       ?       10.341  0.9862 ?       ?      ?              ?         
1 1 1 -13 -20 12 o 6.9971  1.6274 0.0000  0.0000  ?       ?       0.5335  0.2236  ?       ?      6.9971  1.6274 ?              ?         
1 1 1 -13 -20 13 f 4.5028  1.6948 0.0000  0.0000  ?       ?       0.1689  0.2074  ?       ?      4.5028  1.6948 ?              ?         
1 1 1 -13 -20 14 o 7.0205  1.0249 0.6347  0.2313  -1.4917 0.5059  1.1965  0.2600  3.2829  1.6557 10.758  1.2085 -7.475193      2.049827  
1 1 1 -13 -20 15 o 16.706  1.2520 2.9347  0.4128  3.5313  0.6502  2.5317  0.5343  18.073  1.7988 15.338  1.7418 2.734295       2.503927  
1 1 1 -13 -20 16 o 3.9911  1.9321 0.0000  0.0000  ?       ?       -0.6543 0.4771  ?       ?      3.9911  1.9321 ?              ?         
1 1 1 -13 -20 18 o 10.030  1.2112 0.0000  0.0000  ?       ?       1.0483  0.2430  ?       ?      10.030  1.2112 ?              ?         
1 1 1 -13 -20 20 o 5.3547  1.4958 0.3163  0.1663  0.3163  0.1663  ?       ?       5.3547  1.4958 ?       ?      ?              ?         
1 1 1 -13 -20 21 o 16.302  0.7314 2.7604  0.2377  2.9444  0.3323  2.5675  0.3403  16.887  0.9839 15.717  1.0826 1.169797       1.462853  
1 1 1 -13 -20 22 o 3.4258  1.0124 -0.1084 0.1499  0.1823  0.1844  -0.6754 0.2575  4.3890  1.6074 2.4625  1.2312 1.926583       2.024751  
1 1 1 -13 -20 23 o 5.9078  1.8276 0.0000  0.0000  ?       ?       0.4005  0.2378  ?       ?      5.9078  1.8276 ?              ?         
1 1 1 -13 -20 24 o 3.4019  1.0856 -0.0568 0.1493  -0.0129 0.1790  -0.1571 0.2707  3.2773  1.4348 3.5265  1.6296 -0.2491701     2.171285  
1 1 1 -13 -20 25 f 4.4762  1.1022 0.1908  0.1433  0.3524  0.1793  -0.0949 0.2384  5.5279  1.5559 3.4245  1.5614 2.103315       2.204309  
1 1 1 -13 -20 26 o 5.5911  1.8255 0.0000  0.0000  ?       ?       0.3607  0.2345  ?       ?      5.5911  1.8255 ?              ?         
1 1 1 -13 -20 27 o 5.9782  0.8244 0.3335  0.1488  0.9372  0.2013  -0.3942 0.2210  9.4057  1.0699 2.5508  1.2545 6.854897       1.648827  
1 1 1 -13 -19 1  o 9.4440  1.1813 1.4069  0.2336  2.0375  0.2775  -0.1264 0.4328  14.122  0.9827 4.7658  2.1486 9.356413       2.362669  
1 1 1 -13 -19 2  o 3.9768  1.2592 -0.0869 0.1670  -0.1232 0.1873  0.0530  0.3680  2.9971  1.3732 4.9564  2.1111 -1.959226      2.518379  
1 1 1 -13 -19 3  o 19.231  1.0189 3.7620  0.3919  3.7620  0.3919  ?       ?       19.231  1.0189 ?       ?      ?              ?         
1 1 1 -13 -19 5  o 19.395  0.9804 3.8200  0.3803  3.8200  0.3803  ?       ?       19.395  0.9804 ?       ?      ?              ?         
1 1 1 -13 -19 6  o 23.490  1.1183 0.0000  0.0000  ?       ?       5.6285  0.5254  ?       ?      23.490  1.1183 ?              ?         
1 1 1 -13 -19 7  o 12.957  0.8779 1.6991  0.2275  1.6991  0.2275  ?       ?       12.957  0.8779 ?       ?      ?              ?         
1 1 1 -13 -19 8  o 11.413  0.6894 1.3150  0.1529  1.2936  0.1937  1.3503  0.2489  11.309  0.8564 11.516  1.0805 -0.2071667     1.378780  
1 1 1 -13 -19 9  o 4.8066  1.7428 0.0000  0.0000  ?       ?       0.2061  0.2163  ?       ?      4.8066  1.7428 ?              ?         
1 1 1 -13 -19 11 o 11.345  0.6903 1.2879  0.1545  1.2012  0.2002  1.4159  0.2432  10.888  0.9192 11.802  1.0302 -0.9135723     1.380623  
1 1 1 -13 -19 12 o 20.912  1.0725 0.0000  0.0000  ?       ?       4.4530  0.4486  ?       ?      20.912  1.0725 ?              ?         
1 1 1 -13 -19 13 o 15.475  0.7057 2.4243  0.2179  2.6696  0.3181  2.2074  0.2991  16.214  0.9809 14.736  1.0150 1.478020       1.411464  
1 1 1 -13 -19 15 o 19.711  0.7523 3.9507  0.2954  4.0239  0.4389  3.8900  0.3995  19.864  1.1049 19.558  1.0213 0.3054123      1.504579  
1 1 1 -13 -19 16 o 16.356  0.7016 2.7280  0.2288  2.9147  0.3196  2.5319  0.3276  16.944  0.9431 15.767  1.0390 1.176965       1.403154  
1 1 1 -13 -19 17 o 5.8853  0.9800 0.4170  0.1228  0.5709  0.1522  0.1304  0.2078  7.4800  1.0175 4.2907  1.6751 3.189290       1.959909  
1 1 1 -13 -19 18 o 6.1536  1.7171 -0.2160 0.3562  0.9335  0.6119  -0.8054 0.4382  8.7345  2.9490 3.5728  1.7599 5.161695       3.434195  
1 1 1 -13 -19 19 o 13.701  1.6287 2.1748  0.4293  1.8040  0.6131  2.5317  0.6015  12.251  2.5828 15.152  1.9848 -2.900690      3.257345  
1 1 1 -13 -19 20 o 6.4040  1.7211 0.0000  0.0000  ?       ?       0.4616  0.2252  ?       ?      6.4040  1.7211 ?              ?         
1 1 1 -13 -19 21 o 7.0196  1.2695 0.5279  0.1717  0.5279  0.1717  ?       ?       7.0196  1.2695 ?       ?      ?              ?         
1 1 1 -13 -19 22 o 2.6201  0.8997 -0.2971 0.1385  -0.3066 0.1729  -0.2803 0.2311  2.3137  1.1301 2.9266  1.4003 -0.6129205     1.799466  
1 1 1 -13 -19 23 o 6.5435  1.7300 0.0000  0.0000  ?       ?       0.4878  0.2299  ?       ?      6.5435  1.7300 ?              ?         
1 1 1 -13 -19 24 o 8.1159  0.8811 0.5929  0.1855  1.8492  0.2846  -0.3344 0.2445  13.327  1.0679 2.9045  1.4019 10.42290       1.762260  
1 1 1 -13 -19 25 o 11.829  1.0619 1.4595  0.2512  1.4595  0.2512  ?       ?       11.829  1.0619 ?       ?      ?              ?         
1 1 1 -13 -19 26 f 5.4219  1.6422 0.3363  0.1934  0.3363  0.1934  ?       ?       5.4219  1.6422 ?       ?      ?              ?         
1 1 1 -13 -19 27 o 8.4330  1.1923 0.7529  0.2011  0.7529  0.2011  ?       ?       8.4330  1.1923 ?       ?      ?              ?         
1 1 1 -13 -19 28 o 5.6476  1.5163 0.3701  0.1749  0.3701  0.1749  ?       ?       5.6476  1.5163 ?       ?      ?              ?         
1 1 1 -13 -18 1  o 4.2498  1.5476 0.1572  0.1708  0.1572  0.1708  ?       ?       4.2498  1.5476 ?       ?      ?              ?         
1 1 1 -13 -18 2  o 3.1179  1.0015 -0.2318 0.1361  -0.3907 0.1692  0.0587  0.2288  2.1313  1.0563 4.1046  1.7017 -1.973343      2.002934  
1 1 1 -13 -18 3  o 9.8796  0.9717 0.9891  0.1920  0.9891  0.1920  ?       ?       9.8796  0.9717 ?       ?      ?              ?         
1 1 1 -13 -18 4  o 18.900  0.7063 3.5712  0.2647  3.2771  0.3475  3.9777  0.4085  17.993  0.9655 19.807  1.0312 -1.813354      1.412691  
1 1 1 -13 -18 5  o 11.496  1.0711 0.0000  0.0000  ?       ?       1.3402  0.2463  ?       ?      11.496  1.0711 ?              ?         
1 1 1 -13 -18 6  o 10.908  0.9275 1.2017  0.2023  1.2017  0.2023  ?       ?       10.908  0.9275 ?       ?      ?              ?         
1 1 1 -13 -18 7  o 15.125  0.6825 2.2955  0.2054  2.1582  0.2745  2.4704  0.3098  14.618  0.9388 15.631  0.9909 -1.013050      1.364974  
1 1 1 -13 -18 8  o 14.973  0.8416 2.2980  0.2483  2.4228  0.3298  2.1348  0.3772  15.469  1.0660 14.477  1.3027 0.9923668      1.683243  
1 1 1 -13 -18 9  f 7.0390  1.0496 0.5970  0.1395  0.7521  0.1710  0.2893  0.2409  8.6265  0.9914 5.4516  1.8504 3.174904       2.099233  
1 1 1 -13 -18 10 o 16.192  0.8196 2.5113  0.2527  2.2098  0.3063  3.1537  0.4471  14.779  1.0364 17.604  1.2699 -2.825434      1.639150  
1 1 1 -13 -18 11 o 29.451  0.9411 8.8446  0.5543  8.9220  0.7915  8.7701  0.7764  29.574  1.3382 29.328  1.3237 0.2465439      1.882264  
1 1 1 -13 -18 12 o 10.873  0.6590 1.1081  0.1368  0.9240  0.1659  1.4994  0.2418  9.5708  0.8666 12.175  0.9932 -2.604306      1.318092  
1 1 1 -13 -18 13 o 8.3102  1.3014 0.0000  0.0000  ?       ?       0.7050  0.2163  ?       ?      8.3102  1.3014 ?              ?         
1 1 1 -13 -18 14 o 35.993  1.1396 13.374  0.8195  13.793  1.1928  12.999  1.1278  36.510  1.6335 35.475  1.5896 1.035751       2.279268  
1 1 1 -13 -18 15 o 16.510  0.9891 0.0000  0.0000  ?       ?       2.7632  0.3266  ?       ?      16.510  0.9891 ?              ?         
1 1 1 -13 -18 16 f 13.206  0.6434 1.6961  0.1654  1.4812  0.2069  2.0766  0.2753  12.103  0.8546 14.310  0.9621 -2.206409      1.286831  
1 1 1 -13 -18 17 o 3.1489  0.9335 -0.0064 0.1079  0.0957  0.1347  -0.1894 0.1803  3.5787  1.3604 2.7191  1.2787 0.8595920      1.866965  
1 1 1 -13 -18 18 o 2.9430  1.2596 -0.0011 0.1321  -0.0011 0.1321  ?       ?       2.9430  1.2596 ?       ?      ?              ?         
1 1 1 -13 -18 19 o 5.4688  1.7474 0.0000  0.0000  ?       ?       0.3126  0.2155  ?       ?      5.4688  1.7474 ?              ?         
1 1 1 -13 -18 21 o 7.9673  1.7167 -0.1324 0.4331  1.9113  0.7108  -1.3393 0.5462  12.331  2.9228 3.6032  1.8016 8.728184       3.433473  
1 1 1 -13 -18 22 o 4.5614  1.5718 -0.9142 0.4420  -0.4840 0.7066  -1.1908 0.5665  5.3009  2.5041 3.8219  1.9003 1.478931       3.143556  
1 1 1 -13 -18 23 f 11.184  0.8083 1.2960  0.1726  1.8459  0.2561  0.8386  0.2336  13.419  0.9543 8.9497  1.3050 4.468929       1.616695  
1 1 1 -13 -18 24 o 11.490  0.7951 1.4002  0.1769  1.7861  0.2503  1.0147  0.2502  13.168  0.9504 9.8112  1.2749 3.356934       1.590184  
1 1 1 -13 -18 25 f 2.0560  1.0225 -0.3919 0.1644  -0.3919 0.1644  ?       ?       2.0560  1.0225 ?       ?      ?              ?         
1 1 1 -13 -18 26 o 3.9169  1.1191 0.0495  0.1335  -0.0393 0.1640  0.2240  0.2298  3.0285  1.3454 4.8053  1.7887 -1.776822      2.238159  
1 1 1 -13 -18 27 o 5.8451  0.9749 0.3237  0.1468  0.7540  0.2144  -0.0560 0.2014  8.4041  1.2758 3.2862  1.4744 5.117901       1.949800  
1 1 1 -13 -18 28 o 10.117  1.0288 1.0684  0.2082  1.0684  0.2082  ?       ?       10.117  1.0288 ?       ?      ?              ?         
1 1 1 -13 -18 29 o 6.2470  1.7778 0.0000  0.0000  ?       ?       0.4712  0.2328  ?       ?      6.2470  1.7778 ?              ?         
1 1 1 -13 -17 1  o 21.062  1.0614 4.5267  0.4446  4.8326  0.6724  4.2889  0.5927  21.671  1.5513 20.452  1.4491 1.218800       2.122849  
1 1 1 -13 -17 2  o 8.1209  1.1438 0.8240  0.1955  0.1146  0.3084  1.3006  0.2528  4.9124  1.9973 11.329  1.1155 -6.416990      2.287698  
1 1 1 -13 -17 3  o 4.7721  1.4851 0.2321  0.1567  0.2321  0.1567  ?       ?       4.7721  1.4851 ?       ?      ?              ?         
1 1 1 -13 -17 4  o 9.4845  0.7670 0.8067  0.1370  0.5889  0.1645  1.3003  0.2476  7.6312  1.0775 11.338  1.0919 -3.706557      1.534077  
1 1 1 -13 -17 5  o 12.107  0.6429 1.4431  0.1531  1.3020  0.1960  1.6636  0.2450  11.371  0.8621 12.843  0.9540 -1.472472      1.285803  
1 1 1 -13 -17 6  o 11.929  0.7122 1.4621  0.1643  1.9082  0.2341  1.0293  0.2306  13.770  0.8500 10.087  1.1430 3.682477       1.424407  
1 1 1 -13 -17 7  f 23.872  0.7989 5.7531  0.3811  5.5685  0.5272  5.9552  0.5517  23.473  1.1229 24.271  1.1366 -0.7981987     1.597724  
1 1 1 -13 -17 8  o 11.139  1.1607 1.4526  0.1900  1.5661  0.2143  1.0343  0.4114  12.476  0.8587 9.8025  2.1567 2.673983       2.321354  
1 1 1 -13 -17 9  o 25.708  0.8422 6.6776  0.4327  6.3705  0.6006  7.0091  0.6241  25.092  1.1967 26.323  1.1854 -1.230593      1.684431  
1 1 1 -13 -17 10 o 18.482  0.7021 3.3919  0.2576  2.9900  0.3405  3.9296  0.3938  17.222  0.9885 19.742  0.9974 -2.519932      1.404278  
1 1 1 -13 -17 11 o 7.5916  0.8176 0.5954  0.1150  0.6047  0.1430  0.5784  0.1933  7.7478  0.9230 7.4354  1.3499 0.3124251      1.635292  
1 1 1 -13 -17 12 o 3.8286  0.8850 0.0509  0.1126  0.2966  0.1424  -0.3590 0.1839  5.3004  1.3416 2.3568  1.1545 2.943631       1.769949  
1 1 1 -13 -17 13 o 16.797  0.8039 2.7086  0.2582  2.3913  0.3146  3.3635  0.4519  15.387  1.0222 18.206  1.2410 -2.819058      1.607766  
1 1 1 -13 -17 14 o 27.381  1.1980 7.6614  0.6534  8.2131  0.9786  7.2175  0.8778  28.248  1.7322 26.513  1.6554 1.734642       2.395989  
1 1 1 -13 -17 15 o 20.995  0.8444 4.4463  0.3449  4.5817  0.5599  4.3635  0.4379  21.218  1.3194 20.772  1.0541 0.4462509      1.688780  
1 1 1 -13 -17 16 o 10.675  0.6922 1.1374  0.1442  1.0885  0.1832  1.2173  0.2340  10.387  0.8819 10.963  1.0672 -0.5753345     1.384400  
1 1 1 -13 -17 17 f 8.5651  1.1337 0.0000  0.0000  ?       ?       0.7456  0.1942  ?       ?      8.5651  1.1337 ?              ?         
1 1 1 -13 -17 19 o 17.390  0.7127 3.0236  0.2457  3.4600  0.3797  2.7094  0.3222  18.446  1.0292 16.334  0.9863 2.112089       1.425489  
1 1 1 -13 -17 20 o 14.175  0.6655 2.0090  0.1868  1.8409  0.2443  2.2455  0.2899  13.479  0.9064 14.871  0.9746 -1.392202      1.330935  
1 1 1 -13 -17 21 o 18.292  1.0175 0.0000  0.0000  ?       ?       3.4093  0.3722  ?       ?      18.292  1.0175 ?              ?         
1 1 1 -13 -17 22 o 20.463  0.8040 4.2735  0.3272  4.8244  0.4948  3.8452  0.4362  21.618  1.1443 19.307  1.1297 2.310532       1.608021  
1 1 1 -13 -17 23 o 13.994  0.7769 1.8415  0.2073  2.8502  0.3597  1.3401  0.2536  16.610  1.0828 11.379  1.1143 5.231078       1.553738  
1 1 1 -13 -17 24 o 6.5255  2.8363 0.1905  0.6893  0.1905  0.6893  ?       ?       6.5255  2.8363 ?       ?      ?              ?         
1 1 1 -13 -17 25 o 6.3499  0.7580 0.2053  0.1366  -0.3641 0.1733  1.1422  0.2222  2.2007  1.0854 10.499  1.0583 -8.298409      1.515974  
1 1 1 -13 -17 26 o 5.2319  1.1528 0.2776  0.1369  0.1677  0.1783  0.4350  0.2135  4.2697  1.5785 6.1941  1.6805 -1.924411      2.305598  
1 1 1 -13 -17 27 o 8.8166  1.3203 0.0000  0.0000  ?       ?       0.8285  0.2328  ?       ?      8.8166  1.3203 ?              ?         
1 1 1 -13 -17 28 o 7.6432  0.9755 0.6523  0.1426  0.7337  0.1909  0.5493  0.2146  8.3423  1.1441 6.9440  1.5803 1.398222       1.950972  
1 1 1 -13 -17 30 o 7.2927  1.0314 0.5576  0.1382  0.4574  0.1668  0.7771  0.2469  6.3676  1.3509 8.2178  1.5588 -1.850142      2.062738  
1 1 1 -13 -16 1  o 15.111  0.8437 2.3271  0.2300  2.3462  0.2726  2.2800  0.4283  15.262  0.8931 14.960  1.4316 0.3018074      1.687312  
1 1 1 -13 -16 2  o 10.632  1.0748 0.0000  0.0000  ?       ?       1.1409  0.2285  ?       ?      10.632  1.0748 ?              ?         
1 1 1 -13 -16 3  o 6.9717  0.8865 0.5563  0.1354  1.0877  0.1885  -0.0094 0.1945  10.395  0.9067 3.5482  1.5237 6.846875       1.773084  
1 1 1 -13 -16 4  f 33.977  1.0466 11.746  0.7112  11.793  1.0085  11.700  1.0031  34.044  1.4811 33.910  1.4791 0.1339989      2.093187  
1 1 1 -13 -16 5  o 16.083  1.0926 2.6100  0.3514  2.6100  0.3514  ?       ?       16.083  1.0926 ?       ?      ?              ?         
1 1 1 -13 -16 6  o 19.241  0.6918 3.7225  0.2660  3.5932  0.3676  3.8647  0.3854  18.891  0.9730 19.591  0.9837 -0.6994171     1.383582  
1 1 1 -13 -16 7  o 10.583  1.2790 0.9859  0.3088  -0.1518 0.3950  2.7745  0.4953  4.6382  2.0733 16.528  1.4983 -11.88999      2.557998  
1 1 1 -13 -16 8  o 23.280  1.6746 5.5241  0.7797  5.5241  0.7797  ?       ?       23.280  1.6746 ?       ?      ?              ?         
1 1 1 -13 -16 9  o 13.834  1.2690 1.7554  0.3326  2.7721  0.5901  1.2820  0.4027  16.469  1.7915 11.199  1.7978 5.270274       2.538022  
1 1 1 -13 -16 10 o 27.134  0.8682 7.4401  0.4711  7.3138  0.6658  7.5668  0.6667  26.901  1.2376 27.367  1.2181 -0.4658833     1.736457  
1 1 1 -13 -16 11 o 10.382  0.6296 1.0501  0.1276  0.9407  0.1605  1.2374  0.2101  9.6749  0.8296 11.088  0.9474 -1.413293      1.259271  
1 1 1 -13 -16 12 o 19.887  0.7004 3.9656  0.2777  3.7564  0.3752  4.2191  0.4130  19.312  0.9714 20.462  1.0091 -1.149197      1.400712  
1 1 1 -13 -16 13 o 50.662  1.5658 26.669  1.5864  26.765  2.2594  26.576  2.2279  50.742  2.2263 50.583  2.2023 0.1591454      3.131520  
1 1 1 -13 -16 14 o 15.710  0.6489 2.4837  0.2038  2.5223  0.2921  2.4470  0.2845  15.828  0.9227 15.591  0.9125 0.2368450      1.297730  
1 1 1 -13 -16 15 o 34.507  1.0872 12.011  0.7448  13.135  1.1402  11.175  0.9836  35.878  1.5890 33.135  1.4842 2.743031       2.174360  
1 1 1 -13 -16 16 o 10.362  0.8841 1.0813  0.1832  1.0813  0.1832  ?       ?       10.362  0.8841 ?       ?      ?              ?         
1 1 1 -13 -16 17 o 16.922  0.8027 2.9015  0.2711  2.9335  0.3732  2.8657  0.3946  17.028  1.0959 16.816  1.1733 0.2120686      1.605494  
1 1 1 -13 -16 18 o 15.202  1.0176 2.3365  0.3094  2.3365  0.3094  ?       ?       15.202  1.0176 ?       ?      ?              ?         
1 1 1 -13 -16 20 o 8.6374  0.7509 0.7716  0.1263  0.8283  0.1648  0.6910  0.1965  9.0470  0.9108 8.2278  1.1941 0.8191872      1.501834  
1 1 1 -13 -16 21 o 10.570  0.7646 1.0949  0.1499  1.8136  0.2371  0.6169  0.1934  13.382  0.8860 7.7578  1.2464 5.624632       1.529207  
1 1 1 -13 -16 22 o 21.210  1.0760 0.0000  0.0000  ?       ?       4.5850  0.4564  ?       ?      21.210  1.0760 ?              ?         
1 1 1 -13 -16 23 o 13.911  1.0290 0.0000  0.0000  ?       ?       1.9808  0.2863  ?       ?      13.911  1.0290 ?              ?         
1 1 1 -13 -16 24 o 9.3052  1.2503 0.0000  0.0000  ?       ?       0.9020  0.2327  ?       ?      9.3052  1.2503 ?              ?         
1 1 1 -13 -16 25 o 10.768  1.1044 1.1981  0.2378  1.1981  0.2378  ?       ?       10.768  1.1044 ?       ?      ?              ?         
1 1 1 -13 -16 26 o 7.4923  2.0777 0.4607  0.4602  1.2126  0.7729  0.0477  0.5729  9.2933  3.3015 5.6912  2.5232 3.602041       4.155342  
1 1 1 -13 -16 27 o 9.8650  0.7547 0.9075  0.1411  0.6584  0.1710  1.4385  0.2496  7.9592  1.0743 11.771  1.0604 -3.811600      1.509489  
1 1 1 -13 -16 28 o 7.6659  1.4815 0.0000  0.0000  ?       ?       0.6530  0.2190  ?       ?      7.6659  1.4815 ?              ?         
1 1 1 -13 -16 29 o 7.8586  1.1860 0.6554  0.1864  0.6554  0.1864  ?       ?       7.8586  1.1860 ?       ?      ?              ?         
1 1 1 -13 -16 30 o 5.0750  1.0324 0.1354  0.1366  -0.1207 0.1684  0.6286  0.2337  2.7498  1.2763 7.4002  1.6231 -4.650344      2.064780  
1 1 1 -13 -16 31 o 7.0818  1.5632 0.0000  0.0000  ?       ?       0.5822  0.2155  ?       ?      7.0818  1.5632 ?              ?         
1 1 1 -13 -15 1  f 11.625  0.6855 1.3969  0.1551  1.6680  0.2119  1.0845  0.2275  12.883  0.8225 10.368  1.0969 2.514949       1.371031  
1 1 1 -13 -15 2  o 33.758  1.0357 11.552  0.6988  11.317  0.9681  11.807  1.0097  33.405  1.4491 34.111  1.4800 -0.7057610     2.071310  
1 1 1 -13 -15 3  o 36.297  1.1113 13.387  0.8066  13.513  1.1535  13.266  1.1283  36.461  1.5818 36.133  1.5613 0.3277588      2.222584  
1 1 1 -13 -15 4  o 30.130  0.9361 9.1416  0.5623  8.7026  0.7596  9.6739  0.8364  29.340  1.2945 30.919  1.3526 -1.578711      1.872223  
1 1 1 -13 -15 5  o 24.206  1.0157 6.1134  0.4650  5.3409  0.7687  6.5593  0.5840  22.907  1.6779 25.505  1.1449 -2.598553      2.031317  
1 1 1 -13 -15 6  o 9.1470  0.6763 0.7828  0.1192  0.6222  0.1468  1.0936  0.2042  7.8670  0.9331 10.427  0.9794 -2.559871      1.352700  
1 1 1 -13 -15 7  o 35.207  1.0819 12.547  0.7610  12.158  1.0467  12.982  1.1083  34.636  1.5110 35.778  1.5488 -1.142788      2.163788  
1 1 1 -13 -15 9  o 50.406  1.5353 26.073  1.5461  26.833  2.2509  25.394  2.1273  51.081  2.2033 49.731  2.1388 1.349144       3.070625  
1 1 1 -13 -15 10 o 23.623  1.0805 0.0000  0.0000  ?       ?       5.6196  0.5105  ?       ?      23.623  1.0805 ?              ?         
1 1 1 -13 -15 11 o 12.746  0.6217 1.6328  0.1573  1.6356  0.2101  1.6292  0.2373  12.762  0.8232 12.729  0.9319 0.3252888E-01  1.243452  
1 1 1 -13 -15 12 o 48.452  2.1810 24.896  2.1124  24.268  2.9294  25.575  3.0488  47.837  3.0619 49.067  3.1068 -1.229942      4.362023  
1 1 1 -13 -15 13 o 26.427  1.3587 6.9402  0.7015  8.1485  1.1505  6.2252  0.8850  28.162  2.0426 24.691  1.7922 3.471165       2.717400  
1 1 1 -13 -15 14 o 25.670  0.8500 6.6505  0.4362  6.4286  0.6113  6.8809  0.6228  25.232  1.2113 26.108  1.1927 -0.8763847     1.699932  
1 1 1 -13 -15 15 o 11.135  0.9299 0.0000  0.0000  ?       ?       1.2474  0.2071  ?       ?      11.135  0.9299 ?              ?         
1 1 1 -13 -15 16 o 11.075  0.9086 0.0000  0.0000  ?       ?       1.2345  0.2012  ?       ?      11.075  0.9086 ?              ?         
1 1 1 -13 -15 17 o 14.311  0.6383 2.0313  0.1814  2.3759  0.2759  1.7691  0.2407  15.365  0.8978 13.257  0.9077 2.107698       1.276652  
1 1 1 -13 -15 18 o 11.240  1.0247 0.0000  0.0000  ?       ?       1.2750  0.2304  ?       ?      11.240  1.0247 ?              ?         
1 1 1 -13 -15 19 o 12.409  0.7017 1.5229  0.1708  1.4036  0.2177  1.7136  0.2754  11.799  0.9226 13.020  1.0575 -1.221104      1.403393  
1 1 1 -13 -15 20 o 13.989  0.7480 1.9683  0.2083  2.2525  0.3075  1.7273  0.2832  14.920  1.0306 13.058  1.0844 1.862924       1.495996  
1 1 1 -13 -15 21 o 11.132  0.9366 1.2536  0.2085  1.2536  0.2085  ?       ?       11.132  0.9366 ?       ?      ?              ?         
1 1 1 -13 -15 22 o 22.810  1.1436 0.0000  0.0000  ?       ?       5.3100  0.5217  ?       ?      22.810  1.1436 ?              ?         
1 1 1 -13 -15 23 o 15.265  0.7549 2.3589  0.2297  2.5677  0.3417  2.1867  0.3103  15.875  1.0762 14.655  1.0589 1.220611       1.509743  
1 1 1 -13 -15 24 o 16.880  1.1837 0.0000  0.0000  ?       ?       2.9327  0.3996  ?       ?      16.880  1.1837 ?              ?         
1 1 1 -13 -15 25 o 10.182  0.9776 1.0628  0.1991  1.0628  0.1991  ?       ?       10.182  0.9776 ?       ?      ?              ?         
1 1 1 -13 -15 26 o 3.5261  1.4796 0.0361  0.1763  0.0361  0.1763  ?       ?       3.5261  1.4796 ?       ?      ?              ?         
1 1 1 -13 -15 27 o 9.8248  1.9935 0.6835  0.4793  2.8254  0.8988  -0.1678 0.5666  14.450  3.1951 5.1998  2.3847 9.249974       3.986938  
1 1 1 -13 -15 28 f 2.9018  0.9282 -0.1386 0.1288  0.0352  0.1610  -0.4469 0.2145  3.3652  1.4132 2.4384  1.2039 0.9267869      1.856476  
1 1 1 -13 -15 29 o 2.6097  0.8880 -0.2397 0.1296  -0.2473 0.1627  -0.2265 0.2142  2.3336  1.1295 2.8859  1.3706 -0.5523443     1.775987  
1 1 1 -13 -15 30 o 4.4900  1.5886 0.2118  0.1788  0.2118  0.1788  ?       ?       4.4900  1.5886 ?       ?      ?              ?         
1 1 1 -13 -15 31 o 7.2366  0.8099 0.1485  0.1527  -0.3847 0.1781  1.6249  0.2964  2.1811  1.0817 12.292  1.2057 -10.11106      1.619815  
1 1 1 -13 -14 1  o 24.298  0.7833 5.9482  0.3806  5.8789  0.5342  6.0197  0.5424  24.154  1.1059 24.441  1.1096 -0.2869453     1.566560  
1 1 1 -13 -14 2  o 18.696  0.6625 3.5091  0.2476  3.6505  0.3558  3.3763  0.3448  19.061  0.9333 18.330  0.9405 0.7307587      1.324992  
1 1 1 -13 -14 3  o 34.245  1.0462 11.853  0.7165  11.943  1.0209  11.765  1.0058  34.371  1.4850 34.118  1.4740 0.2534332      2.092379  
1 1 1 -13 -14 4  o 43.517  1.3173 19.249  1.1463  18.999  1.6027  19.510  1.6401  43.232  1.8536 43.802  1.8721 -0.5701294     2.634551  
1 1 1 -13 -14 5  o 28.106  0.8795 7.9155  0.4927  7.4777  0.6637  8.4525  0.7352  27.249  1.2179 28.962  1.2692 -1.712963      1.759001  
1 1 1 -13 -14 6  o 25.081  0.8208 6.1905  0.4064  5.4962  0.5255  7.2239  0.6411  23.374  1.1240 26.787  1.1966 -3.412722      1.641679  
1 1 1 -13 -14 7  o 36.921  1.3958 13.930  0.9720  14.039  1.1945  13.715  1.6725  37.248  1.6035 36.594  2.2852 0.6538086      2.791622  
1 1 1 -13 -14 8  o 27.135  0.8626 7.4122  0.4681  7.3080  0.6560  7.5204  0.6681  26.941  1.2175 27.329  1.2223 -0.3880196     1.725262  
1 1 1 -13 -14 9  o 3.2103  0.8649 -0.1449 0.0970  -0.3519 0.1212  0.2234  0.1617  1.6740  0.8379 4.7466  1.5134 -3.072610      1.729874  
1 1 1 -13 -14 10 o 12.502  0.5957 1.5503  0.1480  1.4039  0.1967  1.7415  0.2248  11.829  0.8315 13.174  0.8532 -1.344665      1.191323  
1 1 1 -13 -14 11 o 50.126  1.5257 25.626  1.5271  24.675  2.0897  26.716  2.2371  49.146  2.1260 51.106  2.1887 -1.960312      3.051325  
1 1 1 -13 -14 12 f 19.520  0.7007 3.8262  0.2732  3.8697  0.3982  3.7875  0.3755  19.623  1.0146 19.418  0.9668 0.2051277      1.401449  
1 1 1 -13 -14 13 f 23.987  0.8182 5.7756  0.3920  5.4500  0.5377  6.1448  0.5726  23.268  1.1555 24.707  1.1588 -1.438198      1.636441  
1 1 1 -13 -14 14 o 7.9176  0.7288 0.6375  0.1138  0.7474  0.1595  0.5236  0.1624  8.6246  0.9250 7.2106  1.1265 1.414058       1.457551  
1 1 1 -13 -14 15 o 19.623  1.3043 3.9597  0.5069  3.3586  0.7201  4.5503  0.7138  18.103  1.9888 21.143  1.6879 -3.039894      2.608513  
1 1 1 -13 -14 16 o 21.473  1.3684 4.3351  0.5615  3.0747  0.6940  6.7229  0.9552  17.307  2.0049 25.638  1.8630 -8.330257      2.736836  
1 1 1 -13 -14 17 o 16.660  0.9525 0.0000  0.0000  ?       ?       2.7926  0.3174  ?       ?      16.660  0.9525 ?              ?         
1 1 1 -13 -14 18 o 15.110  0.6732 2.2141  0.1988  1.9165  0.2508  2.7176  0.3263  13.799  0.9088 16.422  0.9934 -2.622701      1.346393  
1 1 1 -13 -14 19 o 20.201  1.0831 0.0000  0.0000  ?       ?       4.1188  0.4376  ?       ?      20.201  1.0831 ?              ?         
1 1 1 -13 -14 21 o 10.104  0.7574 1.0427  0.1510  1.2308  0.2128  0.8520  0.2143  11.041  0.9636 9.1659  1.1689 1.875425       1.514876  
1 1 1 -13 -14 22 o 7.6045  0.8812 0.5969  0.1296  0.5899  0.1708  0.6064  0.1990  7.6201  1.1207 7.5890  1.3601 0.3113222E-01  1.762318  
1 1 1 -13 -14 23 o 9.9763  0.7407 1.0069  0.1469  0.9676  0.1956  1.0577  0.2225  9.7614  1.0017 10.191  1.0915 -0.4297333     1.481471  
1 1 1 -13 -14 24 o 16.268  1.1459 0.0000  0.0000  ?       ?       2.7027  0.3728  ?       ?      16.268  1.1459 ?              ?         
1 1 1 -13 -14 25 o 4.8267  1.1221 0.2205  0.1276  0.1347  0.1678  0.3379  0.1964  4.0590  1.5251 5.5943  1.6464 -1.535270      2.244176  
1 1 1 -13 -14 26 f 12.946  0.9779 1.7193  0.2532  1.7193  0.2532  ?       ?       12.946  0.9779 ?       ?      ?              ?         
1 1 1 -13 -14 27 o 2.4897  1.1898 -0.2075 0.1655  -0.2075 0.1655  ?       ?       2.4897  1.1898 ?       ?      ?              ?         
1 1 1 -13 -14 28 o 8.6089  1.1838 0.7758  0.2038  0.7758  0.2038  ?       ?       8.6089  1.1838 ?       ?      ?              ?         
1 1 1 -13 -14 29 o 8.4997  2.2006 0.7190  0.5407  1.9113  0.8697  -0.0320 0.6903  11.154  3.5042 5.8456  2.6630 5.308232       4.401264  
1 1 1 -13 -14 30 o 9.5954  0.8508 0.9461  0.1610  0.8069  0.2081  1.1539  0.2542  8.7454  1.1897 10.446  1.2167 -1.700110      1.701677  
1 1 1 -13 -14 31 o 7.8371  1.0470 0.7174  0.1579  1.0803  0.2231  0.3529  0.2236  10.131  1.1012 5.5432  1.7810 4.587894       2.093975  
1 1 1 -13 -14 32 o 2.9104  1.4004 0.0000  0.0000  ?       ?       -0.2892 0.2395  ?       ?      2.9104  1.4004 ?              ?         
1 1 1 -13 -13 1  o 20.585  1.0050 0.0000  0.0000  ?       ?       4.2577  0.4138  ?       ?      20.585  1.0050 ?              ?         
1 1 1 -13 -13 2  o 26.422  0.9919 7.0627  0.5039  6.9650  0.8334  7.1190  0.6327  26.246  1.5877 26.599  1.1893 -0.3528938     1.983764  
1 1 1 -13 -13 3  o 28.421  1.2223 8.1215  0.6917  8.7375  1.0391  7.6314  0.9270  29.374  1.7688 27.468  1.6874 1.906792       2.444595  
1 1 1 -13 -13 4  f 54.666  2.3712 31.143  2.5912  30.642  3.5983  31.682  3.7346  54.233  3.3174 55.098  3.3890 -0.8651047     4.742436  
1 1 1 -13 -13 5  o 45.398  1.9429 21.149  1.7623  20.629  2.4276  21.727  2.5624  44.827  2.7078 45.968  2.7871 -1.141251      3.885852  
1 1 1 -13 -13 6  o 19.664  1.0281 0.0000  0.0000  ?       ?       3.8812  0.4043  ?       ?      19.664  1.0281 ?              ?         
1 1 1 -13 -13 7  o 9.7940  2.2156 0.0000  0.0000  ?       ?       1.0133  0.4239  ?       ?      9.7940  2.2156 ?              ?         
1 1 1 -13 -13 8  o 27.525  0.8757 7.6049  0.4816  7.8523  0.7011  7.3839  0.6625  27.947  1.2544 27.104  1.2222 0.8426228      1.751387  
1 1 1 -13 -13 9  o 26.276  1.1834 0.0000  0.0000  ?       ?       6.9377  0.6219  ?       ?      26.276  1.1834 ?              ?         
1 1 1 -13 -13 10 o 12.244  0.6008 1.4372  0.1437  1.1927  0.1814  1.8491  0.2355  10.908  0.8317 13.580  0.8672 -2.672096      1.201564  
1 1 1 -13 -13 11 o 16.599  0.6388 2.7382  0.2106  2.5589  0.2789  2.9762  0.3213  15.974  0.8729 17.224  0.9328 -1.249922      1.277565  
1 1 1 -13 -13 12 o 35.278  1.0941 12.549  0.7715  12.137  1.0693  12.995  1.1142  34.677  1.5418 35.879  1.5527 -1.201794      2.188170  
1 1 1 -13 -13 13 o 19.925  0.7460 3.9696  0.2965  3.7218  0.4019  4.2652  0.4391  19.248  1.0441 20.603  1.0657 -1.355276      1.491940  
1 1 1 -13 -13 14 o 10.067  0.6379 1.0199  0.1275  1.1731  0.1822  0.8726  0.1786  10.813  0.8424 9.3216  0.9580 1.491438       1.275723  
1 1 1 -13 -13 15 o 17.236  0.6801 2.9823  0.2344  3.0536  0.3368  2.9154  0.3263  17.436  0.9659 17.037  0.9577 0.3985348      1.360137  
1 1 1 -13 -13 16 o 14.443  0.6506 2.0740  0.1868  2.2964  0.2835  1.9031  0.2485  15.120  0.9374 13.766  0.9024 1.353454       1.301193  
1 1 1 -13 -13 17 f 30.191  1.3461 0.0000  0.0000  ?       ?       9.2177  0.8128  ?       ?      30.191  1.3461 ?              ?         
1 1 1 -13 -13 18 o 13.087  1.8230 2.0419  0.4596  0.8988  0.7070  2.8786  0.6048  9.3870  3.1699 16.788  1.8015 -7.400745      3.646035  
1 1 1 -13 -13 19 o 29.069  0.9668 8.5557  0.5613  8.6999  0.8185  8.4277  0.7712  29.292  1.3971 28.847  1.3368 0.4450741      1.933655  
1 1 1 -13 -13 20 o 19.505  0.7752 3.8323  0.3020  4.0574  0.4393  3.6303  0.4160  20.047  1.0955 18.963  1.0970 1.084734       1.550328  
1 1 1 -13 -13 22 o 8.3107  0.8214 0.7024  0.1357  0.7914  0.1924  0.6142  0.1915  8.8434  1.0878 7.7779  1.2311 1.065518       1.642806  
1 1 1 -13 -13 23 o 15.964  0.7937 2.4729  0.2468  3.1255  0.4103  2.1033  0.3088  17.528  1.1705 14.399  1.0724 3.129659       1.587492  
1 1 1 -13 -13 24 o 4.4548  1.0071 0.1335  0.1219  -0.0749 0.1656  0.3805  0.1802  2.9593  1.3318 5.9503  1.5111 -2.991034      2.014269  
1 1 1 -13 -13 25 o 13.771  1.0508 0.0000  0.0000  ?       ?       1.9307  0.2894  ?       ?      13.771  1.0508 ?              ?         
1 1 1 -13 -13 26 o 3.0373  0.9813 -0.1091 0.1329  -0.0696 0.1757  -0.1621 0.2034  3.0618  1.3753 3.0127  1.4000 0.4906487E-01  1.962501  
1 1 1 -13 -13 27 o 3.4890  1.4814 0.0233  0.1802  0.0233  0.1802  ?       ?       3.4890  1.4814 ?       ?      ?              ?         
1 1 1 -13 -13 28 o 5.2599  1.1461 0.2997  0.1363  0.3794  0.1869  0.2091  0.1993  5.8563  1.5652 4.6635  1.6745 1.192832       2.292103  
1 1 1 -13 -13 29 o 6.6980  1.6670 0.0000  0.0000  ?       ?       0.5081  0.2227  ?       ?      6.6980  1.6670 ?              ?         
1 1 1 -13 -13 30 o 8.3871  1.9117 0.6035  0.5738  -1.8362 0.9536  1.9879  0.7184  4.7526  2.3763 12.022  2.9953 -7.269007      3.823411  
1 1 1 -13 -13 31 o 8.0165  1.4426 0.7171  0.2229  0.7171  0.2229  ?       ?       8.0165  1.4426 ?       ?      ?              ?         
1 1 1 -13 -13 32 o 5.2763  1.0305 0.2350  0.1583  0.6470  0.2174  -0.2296 0.2309  7.5588  1.4915 2.9937  1.4223 4.565045       2.060963  
1 1 1 -13 -13 33 o 6.6238  1.8457 0.0000  0.0000  ?       ?       0.5378  0.2535  ?       ?      6.6238  1.8457 ?              ?         
1 1 1 -13 -12 1  o 24.780  0.8017 6.1155  0.3952  5.6754  0.5268  6.6826  0.5978  23.771  1.1080 25.789  1.1591 -2.017891      1.603490  
1 1 1 -13 -12 2  o 32.054  0.9900 9.9916  0.6195  8.8514  0.7795  11.945  1.0204  29.668  1.3137 34.439  1.4814 -4.771112      1.980038  
1 1 1 -13 -12 3  o 58.410  1.7569 34.648  2.0477  33.298  2.7835  36.239  3.0229  57.196  2.4333 59.624  2.5349 -2.428089      3.513837  
1 1 1 -13 -12 4  o 9.5917  0.9940 0.0000  0.0000  ?       ?       0.9226  0.1907  ?       ?      9.5917  0.9940 ?              ?         
1 1 1 -13 -12 5  o 65.720  1.9797 44.131  2.6019  43.721  3.6491  44.555  3.7108  65.415  2.7892 66.025  2.8102 -0.6100616     3.959397  
1 1 1 -13 -12 6  o 27.269  0.8701 7.4522  0.4737  7.6941  0.6955  7.2430  0.6468  27.679  1.2564 26.860  1.2041 0.8189316      1.740209  
1 1 1 -13 -12 7  o 15.866  0.7490 2.5149  0.2360  2.4454  0.3134  2.6059  0.3585  15.616  1.0035 16.116  1.1121 -0.4995232     1.497959  
1 1 1 -13 -12 8  o 36.753  1.5561 13.642  1.1412  14.288  1.6846  13.094  1.5514  37.546  2.2434 35.961  2.1571 1.584869       3.112224  
1 1 1 -13 -12 9  o 23.470  1.0103 5.5100  0.4722  5.2433  0.6334  5.8435  0.7084  22.838  1.3867 24.102  1.4696 -1.264067      2.020611  
1 1 1 -13 -12 10 o 2.7098  0.8428 -0.0548 0.0934  0.0304  0.1164  -0.2082 0.1563  2.9914  1.2236 2.4283  1.1594 0.5631313      1.685658  
1 1 1 -13 -12 11 o 31.330  0.9754 9.8700  0.6112  9.8291  0.8658  9.9107  0.8629  31.265  1.3846 31.395  1.3743 -0.1307087     1.950845  
1 1 1 -13 -12 12 o 15.123  0.9333 2.2932  0.2823  2.2932  0.2823  ?       ?       15.123  0.9333 ?       ?      ?              ?         
1 1 1 -13 -12 13 o 30.684  0.9645 9.4726  0.5918  9.3641  0.8368  9.5813  0.8372  30.507  1.3714 30.861  1.3564 -0.3538246     1.928937  
1 1 1 -13 -12 14 o 13.870  0.6205 1.9187  0.1716  2.1230  0.2531  1.7446  0.2336  14.551  0.8696 13.190  0.8854 1.361028       1.241023  
1 1 1 -13 -12 15 o 20.230  0.7416 4.0318  0.2971  3.5166  0.3893  4.7505  0.4598  18.712  1.0402 21.747  1.0571 -3.035004      1.483114  
1 1 1 -13 -12 16 o 17.612  0.6870 3.0677  0.2397  2.7886  0.3135  3.4600  0.3718  16.666  0.9406 18.559  1.0016 -1.893017      1.374050  
1 1 1 -13 -12 17 o 7.6156  1.0788 0.0000  0.0000  ?       ?       0.5832  0.1643  ?       ?      7.6156  1.0788 ?              ?         
1 1 1 -13 -12 18 o 33.677  1.0724 11.485  0.7222  11.286  1.0148  11.689  1.0281  33.381  1.5201 33.973  1.5131 -0.5923500     2.144755  
1 1 1 -13 -12 19 o 7.6484  1.5319 0.7254  0.1829  -0.1913 0.7431  0.7845  0.1887  6.4726  2.8712 8.8243  1.0694 -2.351627      3.063887  
1 1 1 -13 -12 20 o 4.6751  1.6155 -1.1397 0.4587  -0.8907 0.7593  -1.2828 0.5756  5.3909  2.5695 3.9593  1.9589 1.431562       3.231041  
1 1 1 -13 -12 21 o 13.729  0.7268 1.7896  0.1924  2.3437  0.3302  1.5045  0.2368  15.238  1.0836 12.220  0.9690 3.017551       1.453615  
1 1 1 -13 -12 22 o 26.062  0.9289 6.8475  0.4822  6.1013  0.6532  7.7416  0.7149  24.507  1.3326 27.618  1.2944 -3.110548      1.857730  
1 1 1 -13 -12 23 o 10.026  0.7973 1.0198  0.1588  1.1689  0.2273  0.8774  0.2220  10.751  1.0571 9.3001  1.1938 1.450941       1.594589  
1 1 1 -13 -12 24 o 18.047  1.2623 0.0000  0.0000  ?       ?       3.3240  0.4556  ?       ?      18.047  1.2623 ?              ?         
1 1 1 -13 -12 25 o 3.7277  1.5552 0.0390  0.1930  0.0390  0.1930  ?       ?       3.7277  1.5552 ?       ?      ?              ?         
1 1 1 -13 -12 26 o 6.9538  1.7027 0.0000  0.0000  ?       ?       0.5266  0.2352  ?       ?      6.9538  1.7027 ?              ?         
1 1 1 -13 -12 27 o 21.566  1.1580 0.0000  0.0000  ?       ?       4.8081  0.4995  ?       ?      21.566  1.1580 ?              ?         
1 1 1 -13 -12 28 o 13.879  0.8190 2.0047  0.2261  2.2589  0.3217  1.7568  0.3177  14.781  1.0884 12.978  1.2240 1.802382       1.637962  
1 1 1 -13 -12 29 o 9.6674  0.9286 0.9981  0.1770  1.1150  0.2419  0.8635  0.2596  10.336  1.1700 8.9987  1.4423 1.337400       1.857150  
1 1 1 -13 -12 30 o 3.3545  1.5238 -0.0943 0.2225  -0.0943 0.2225  ?       ?       3.3545  1.5238 ?       ?      ?              ?         
1 1 1 -13 -12 31 o 8.0918  3.1151 0.0000  0.0000  ?       ?       0.9125  0.7133  ?       ?      8.0918  3.1151 ?              ?         
1 1 1 -13 -12 32 o 11.106  1.2310 1.3158  0.2734  1.3158  0.2734  ?       ?       11.106  1.2310 ?       ?      ?              ?         
1 1 1 -13 -12 33 o 5.7661  1.0763 0.2339  0.1689  -0.1748 0.2184  0.8423  0.2665  3.0140  1.4148 8.5182  1.6224 -5.504174      2.152675  
1 1 1 -13 -11 1  o 3.5414  1.2024 -0.5211 0.2492  -0.7261 0.3921  -0.3820 0.3229  3.5010  1.7085 3.5817  1.6924 -0.8076644E-01 2.404780  
1 1 1 -13 -11 2  o 29.133  1.1432 8.6769  0.6339  8.0921  1.0561  9.0064  0.7926  28.322  1.8644 29.944  1.3235 -1.622377      2.286417  
1 1 1 -13 -11 3  o 14.820  0.8783 2.2003  0.2603  2.2003  0.2603  ?       ?       14.820  0.8783 ?       ?      ?              ?         
1 1 1 -13 -11 4  f 42.228  1.2797 17.957  1.0807  18.127  1.5352  17.790  1.5217  42.426  1.8092 42.030  1.8102 0.3964462      2.559309  
1 1 1 -13 -11 5  o 34.877  1.0633 12.220  0.7417  12.206  1.0496  12.235  1.0483  34.856  1.5056 34.898  1.5020 -0.4227829E-01 2.126698  
1 1 1 -13 -11 6  o 11.166  0.5808 1.2371  0.1283  1.1767  0.1677  1.3221  0.1991  10.841  0.7737 11.490  0.8665 -0.6484604     1.161624  
1 1 1 -13 -11 7  o 30.694  0.9566 9.4531  0.5871  9.5316  0.8388  9.3778  0.8222  30.818  1.3609 30.569  1.3448 0.2484646      1.913198  
1 1 1 -13 -11 8  o 36.048  1.0999 13.056  0.7930  13.038  1.1249  13.074  1.1179  36.023  1.5614 36.073  1.5495 -0.5060959E-01 2.199775  
1 1 1 -13 -11 9  o 34.377  1.0622 11.770  0.7264  10.938  0.9675  12.844  1.0996  33.001  1.4659 35.754  1.5377 -2.752628      2.124462  
1 1 1 -13 -11 10 o 28.457  0.9207 8.1271  0.5240  8.1234  0.7399  8.1309  0.7423  28.451  1.3003 28.464  1.3040 -0.1271820E-01 1.841477  
1 1 1 -13 -11 11 o 19.224  0.8555 3.6640  0.3260  3.3998  0.4280  4.0291  0.5031  18.410  1.1624 20.037  1.2555 -1.626492      1.710938  
1 1 1 -13 -11 12 o 9.7652  0.7806 0.7967  0.1333  0.4685  0.1571  1.6426  0.2522  6.7292  1.2113 12.801  0.9851 -6.071961      1.561295  
1 1 1 -13 -11 13 o 35.963  1.1142 13.008  0.8010  12.594  1.1133  13.453  1.1534  35.370  1.5738 36.556  1.5775 -1.186737      2.228331  
1 1 1 -13 -11 14 o 9.3709  0.7042 0.8807  0.1319  0.8586  0.1864  0.9029  0.1868  9.2527  1.0071 9.4890  0.9845 -0.2363281     1.408369  
1 1 1 -13 -11 15 o 28.443  0.9254 8.0974  0.5251  7.6308  0.7121  8.6534  0.7774  27.551  1.2923 29.335  1.3250 -1.784035      1.850796  
1 1 1 -13 -11 16 o 9.7257  1.0264 0.9495  0.1997  0.9495  0.1997  ?       ?       9.7257  1.0264 ?       ?      ?              ?         
1 1 1 -13 -11 17 o 21.665  0.7796 4.7172  0.3377  4.5588  0.4751  4.8791  0.4801  21.296  1.1154 22.034  1.0895 -0.7380486     1.559204  
1 1 1 -13 -11 18 o 20.065  0.7674 4.0323  0.3073  3.7571  0.4194  4.3515  0.4517  19.329  1.0849 20.802  1.0857 -1.472851      1.534818  
1 1 1 -13 -11 19 o 9.0449  1.1362 0.0000  0.0000  ?       ?       0.8236  0.2055  ?       ?      9.0449  1.1362 ?              ?         
1 1 1 -13 -11 20 o 21.830  0.8232 4.8049  0.3593  4.6215  0.5023  4.9969  0.5141  21.403  1.1735 22.258  1.1548 -0.8552818     1.646391  
1 1 1 -13 -11 21 o 8.1489  2.7722 0.0000  0.0000  ?       ?       0.6594  0.5407  ?       ?      8.1489  2.7722 ?              ?         
1 1 1 -13 -11 22 o 20.066  1.1187 0.0000  0.0000  ?       ?       4.0668  0.4490  ?       ?      20.066  1.1187 ?              ?         
1 1 1 -13 -11 23 o 19.274  1.1357 0.0000  0.0000  ?       ?       3.7595  0.4378  ?       ?      19.274  1.1357 ?              ?         
1 1 1 -13 -11 25 o 3.9276  1.1406 0.0473  0.1488  0.1355  0.1969  -0.0701 0.2272  4.2839  1.6401 3.5713  1.5854 0.7126071      2.281109  
1 1 1 -13 -11 26 o 3.2332  1.0453 -0.1409 0.1536  -0.0292 0.1907  -0.3472 0.2592  3.3957  1.4839 3.0708  1.4726 0.3248231      2.090584  
1 1 1 -13 -11 27 o 16.982  1.1036 0.0000  0.0000  ?       ?       2.9528  0.3748  ?       ?      16.982  1.1036 ?              ?         
1 1 1 -13 -11 28 o 6.2363  1.6918 0.4332  0.2163  0.4332  0.2163  ?       ?       6.2363  1.6918 ?       ?      ?              ?         
1 1 1 -13 -11 29 o 14.110  1.0922 2.0552  0.3082  2.0552  0.3082  ?       ?       14.110  1.0922 ?       ?      ?              ?         
1 1 1 -13 -11 30 o 5.5046  1.0917 0.2928  0.1750  0.6511  0.2233  -0.2770 0.2816  7.6735  1.5087 3.3358  1.5782 4.337636       2.183333  
1 1 1 -13 -11 31 o 7.1492  1.0018 0.3283  0.1798  -0.1747 0.2195  1.3526  0.3133  3.0723  1.4379 11.226  1.3954 -8.153925      2.003651  
1 1 1 -13 -11 32 f 4.6887  2.3094 0.0000  0.0000  ?       ?       -0.9746 0.7634  ?       ?      4.6887  2.3094 ?              ?         
1 1 1 -13 -11 33 o 7.5406  1.1576 0.5810  0.1793  0.2733  0.2234  1.1384  0.3007  4.9723  1.7742 10.109  1.4874 -5.136614      2.315166  
1 1 1 -13 -10 1  o 15.818  0.6251 2.5043  0.1977  2.5867  0.2840  2.4269  0.2753  16.071  0.8837 15.566  0.8842 0.5044708      1.250102  
1 1 1 -13 -10 2  o 28.297  0.8912 8.0301  0.5043  8.0533  0.7164  8.0073  0.7101  28.337  1.2640 28.256  1.2565 0.8056831E-01  1.782323  
1 1 1 -13 -10 3  o 46.484  1.3910 21.604  1.2865  20.383  1.7169  23.167  1.9426  45.006  1.9074 47.961  2.0252 -2.955349      2.782047  
1 1 1 -13 -10 4  o 38.249  1.6701 14.759  1.2771  14.926  1.8354  14.603  1.7782  38.454  2.3865 38.043  2.3370 0.4107399      3.340250  
1 1 1 -13 -10 5  o 23.012  1.2074 5.3281  0.5547  4.9956  0.7885  5.6540  0.7805  22.297  1.7681 23.728  1.6446 -1.431456      2.414775  
1 1 1 -13 -10 6  o 24.223  1.2741 5.2817  0.5826  4.0735  0.6980  8.0557  1.0577  20.138  1.7332 28.309  1.8681 -8.171179      2.548294  
1 1 1 -13 -10 7  o 27.734  0.8973 7.6413  0.4954  7.0049  0.6623  8.4492  0.7462  26.436  1.2527 29.032  1.2852 -2.595833      1.794696  
1 1 1 -13 -10 8  o 24.181  0.8180 5.8538  0.3954  6.1528  0.5680  5.5727  0.5507  24.780  1.1461 23.582  1.1676 1.197943       1.636084  
1 1 1 -13 -10 9  o 81.911  2.4554 68.167  4.0134  65.582  5.4599  71.207  5.9195  80.257  3.4015 83.565  3.5419 -3.308556      4.910711  
1 1 1 -13 -10 10 o 20.863  0.7601 4.3295  0.3160  4.7555  0.4721  3.9838  0.4253  21.786  1.0835 19.941  1.0665 1.845322       1.520263  
1 1 1 -13 -10 11 o 56.998  1.7054 32.814  1.9438  33.124  2.7779  32.515  2.7209  57.259  2.4258 56.737  2.3978 0.5221863      3.410865  
1 1 1 -13 -10 12 o 26.327  0.8773 6.9497  0.4617  6.9801  0.6645  6.9214  0.6420  26.381  1.2594 26.272  1.2218 0.1090069      1.754657  
1 1 1 -13 -10 13 o 21.974  0.9732 4.8408  0.4272  4.7221  0.5877  4.9738  0.6222  21.690  1.3547 22.258  1.3977 -0.5679016     1.946489  
1 1 1 -13 -10 14 o 21.947  0.9792 4.7726  0.4262  5.3538  0.6566  4.3494  0.5603  23.084  1.4223 20.811  1.3462 2.272640       1.958376  
1 1 1 -13 -10 15 o 26.536  0.9047 7.0365  0.4789  6.4725  0.6515  7.6995  0.7063  25.385  1.2833 27.688  1.2755 -2.302607      1.809331  
1 1 1 -13 -10 16 o 26.878  0.9007 7.2596  0.4841  7.0619  0.6834  7.4587  0.6858  26.509  1.2890 27.247  1.2585 -0.7376270     1.801486  
1 1 1 -13 -10 17 o 21.254  1.1479 4.5379  0.4879  4.5379  0.4879  ?       ?       21.254  1.1479 ?       ?      ?              ?         
1 1 1 -13 -10 18 o 30.619  0.9966 9.2759  0.6003  10.395  0.9573  8.5503  0.7707  32.099  1.4911 29.139  1.3225 2.960081       1.993117  
1 1 1 -13 -10 19 o 28.867  0.9682 8.3181  0.5535  9.0217  0.8572  7.8149  0.7248  29.891  1.4338 27.844  1.3016 2.047195       1.936470  
1 1 1 -13 -10 20 o 25.992  0.9286 6.6404  0.4737  7.7300  0.7645  5.9611  0.6036  27.666  1.3816 24.318  1.2410 3.347752       1.857153  
1 1 1 -13 -10 21 f 16.364  1.0331 0.0000  0.0000  ?       ?       2.6963  0.3381  ?       ?      16.364  1.0331 ?              ?         
1 1 1 -13 -10 22 o 9.5705  1.4155 1.5712  0.2931  -1.7096 0.9343  1.9295  0.3087  5.3109  2.6017 13.830  1.1162 -8.519262      2.831044  
1 1 1 -13 -10 23 o 15.699  1.8717 2.2748  0.5379  3.9468  0.9964  1.5869  0.6391  19.365  2.5726 12.032  2.7193 7.333133       3.743354  
1 1 1 -13 -10 24 o 12.373  0.8608 1.5266  0.2105  1.2371  0.2798  1.9040  0.3194  11.037  1.2676 13.709  1.1650 -2.671937      1.721593  
1 1 1 -13 -10 25 o 17.266  0.7969 3.0248  0.2750  2.9912  0.3810  3.0614  0.3974  17.170  1.1094 17.362  1.1443 -0.1923828     1.593835  
1 1 1 -13 -10 26 o 13.044  0.8596 1.7370  0.2240  1.8440  0.3236  1.6386  0.3105  13.432  1.2047 12.656  1.2265 0.7754002      1.719231  
1 1 1 -13 -10 27 o 6.0700  1.3488 0.3888  0.1815  0.3660  0.2440  0.4172  0.2715  5.8873  1.8572 6.2527  1.9565 -0.3653927     2.697611  
1 1 1 -13 -10 28 o 4.6610  1.9078 0.0000  0.0000  ?       ?       0.1202  0.2832  ?       ?      4.6610  1.9078 ?              ?         
1 1 1 -13 -10 29 o 10.073  1.4947 0.0000  0.0000  ?       ?       1.0800  0.3011  ?       ?      10.073  1.4947 ?              ?         
1 1 1 -13 -10 30 o 13.420  0.9447 1.8659  0.2493  2.4155  0.3804  1.4522  0.3300  15.160  1.2545 11.679  1.4127 3.480955       1.889308  
1 1 1 -13 -10 31 o 5.8568  2.0431 0.0000  0.0000  ?       ?       0.3811  0.2948  ?       ?      5.8568  2.0431 ?              ?         
1 1 1 -13 -10 32 o 5.6310  1.4054 0.3426  0.1991  0.2563  0.2725  0.4416  0.2917  5.1139  1.9376 6.1482  2.0363 -1.034332      2.810775  
1 1 1 -13 -10 33 o 8.1903  1.9213 0.6991  0.2718  0.6067  0.2905  1.3489  0.7706  7.1039  1.9745 9.2768  3.2966 -2.172889      3.842692  
1 1 1 -13 -9  1  o 68.256  2.0424 47.134  2.7861  45.943  3.8527  48.440  4.0339  67.361  2.8597 69.151  2.9167 -1.789322      4.084730  
1 1 1 -13 -9  2  o 7.9870  1.1285 0.0000  0.0000  ?       ?       0.6390  0.1803  ?       ?      7.9870  1.1285 ?              ?         
1 1 1 -13 -9  3  o 86.541  3.2064 76.064  5.1586  78.597  9.2296  74.913  6.2210  87.203  5.2920 85.879  3.6220 1.323380       6.412823  
1 1 1 -13 -9  4  o 37.812  1.1434 14.323  0.8640  13.942  1.1930  14.743  1.2528  37.285  1.5999 38.339  1.6338 -1.054184      2.286711  
1 1 1 -13 -9  5  o 25.917  0.8577 6.7244  0.4445  6.8745  0.6378  6.5827  0.6197  26.198  1.2173 25.636  1.2086 0.5617466      1.715371  
1 1 1 -13 -9  6  o 86.236  3.2064 74.519  5.0672  72.345  6.0207  79.799  9.3829  84.480  3.5634 87.992  5.3317 -3.512215      6.412862  
1 1 1 -13 -9  7  o 23.753  1.0400 5.6294  0.4614  5.5839  0.5590  5.7266  0.8173  23.613  1.1837 23.893  1.7103 -0.2801380     2.079997  
1 1 1 -13 -9  8  o 50.808  2.1785 26.074  2.2134  25.640  3.0964  26.527  3.1650  50.377  3.0733 51.239  3.0885 -0.8618393     4.357025  
1 1 1 -13 -9  9  o 49.853  1.5036 24.966  1.4988  24.444  2.0895  25.520  2.1511  49.318  2.1184 50.389  2.1345 -1.070988      3.007291  
1 1 1 -13 -9  10 o 40.750  1.2446 16.650  1.0137  16.251  1.4022  17.086  1.4670  40.240  1.7423 41.259  1.7779 -1.018616      2.489254  
1 1 1 -13 -9  11 o 46.894  1.4174 22.072  1.3280  21.445  1.8291  22.772  1.9312  46.193  1.9798 47.595  2.0289 -1.401352      2.834746  
1 1 1 -13 -9  12 o 35.157  1.0951 12.401  0.7697  12.501  1.1055  12.307  1.0723  35.293  1.5662 35.022  1.5309 0.2714577      2.190120  
1 1 1 -13 -9  13 o 38.343  1.1841 14.754  0.9069  15.076  1.3223  14.469  1.2460  38.733  1.7070 37.953  1.6416 0.7799835      2.368242  
1 1 1 -13 -9  14 o 15.726  1.0250 0.0000  0.0000  ?       ?       2.4777  0.3224  ?       ?      15.726  1.0250 ?              ?         
1 1 1 -13 -9  15 o 69.938  3.0185 50.695  4.2151  52.546  6.1792  49.085  5.7645  71.081  4.3465 68.794  4.1896 2.287071       6.037013  
1 1 1 -13 -9  16 o 43.985  1.3552 19.453  1.1884  20.421  1.7669  18.653  1.6060  44.971  1.9645 43.000  1.8674 1.970226       2.710413  
1 1 1 -13 -9  17 o 29.839  1.0070 8.9335  0.6000  8.2665  0.8276  9.6725  0.8711  28.666  1.4436 31.013  1.4044 -2.347086      2.014027  
1 1 1 -13 -9  18 o 30.280  0.9900 9.2227  0.5989  9.3540  0.8699  9.1044  0.8258  30.480  1.4270 30.079  1.3727 0.4017467      1.980080  
1 1 1 -13 -9  19 o 25.364  1.2623 0.0000  0.0000  ?       ?       6.4741  0.6403  ?       ?      25.364  1.2623 ?              ?         
1 1 1 -13 -9  21 o 13.693  1.9251 1.4292  0.2938  2.8100  1.1247  1.3281  0.3044  15.918  3.6143 11.469  1.3269 4.449421       3.850199  
1 1 1 -13 -9  22 o 11.634  0.8860 1.2968  0.1996  0.9375  0.2539  1.8780  0.3229  9.6273  1.3187 13.641  1.1837 -4.013871      1.772011  
1 1 1 -13 -9  24 o 10.888  2.5325 1.2392  0.6028  1.5103  1.0827  1.1174  0.7257  11.656  3.9228 10.120  3.2042 1.535192       5.065097  
1 1 1 -13 -9  25 o 14.754  0.8731 2.1891  0.2545  2.7194  0.3789  1.7532  0.3435  16.380  1.1564 13.128  1.3083 3.252460       1.746107  
1 1 1 -13 -9  26 o 9.8074  1.3717 0.9861  0.2691  0.9861  0.2691  ?       ?       9.8074  1.3717 ?       ?      ?              ?         
1 1 1 -13 -9  28 o 9.3608  1.2185 0.8167  0.2157  0.3985  0.2635  1.6668  0.3756  6.0876  1.9311 12.634  1.4866 -6.546562      2.437028  
1 1 1 -13 -9  29 o 10.063  1.0963 1.1024  0.2124  1.1797  0.2860  1.0074  0.3172  10.595  1.3498 9.5312  1.7277 1.063674       2.192519  
1 1 1 -13 -9  30 o 12.681  0.9514 1.7061  0.2368  1.7842  0.3114  1.5992  0.3645  13.096  1.1890 12.265  1.4857 0.8305836      1.902897  
1 1 1 -13 -9  31 o 7.4103  1.9137 0.6389  0.2855  0.6389  0.2855  ?       ?       7.4103  1.9137 ?       ?      ?              ?         
1 1 1 -13 -9  32 o 3.7065  1.7314 0.0000  0.0000  ?       ?       -0.2138 0.3162  ?       ?      3.7065  1.7314 ?              ?         
1 1 1 -13 -9  33 o 5.0495  1.7992 -1.4830 0.6318  -0.5087 1.1795  -1.8750 0.7481  6.1672  3.0006 3.9319  1.9862 2.235268       3.598406  
1 1 1 -13 -9  34 o 7.3018  2.1041 0.6814  0.3241  0.6814  0.3241  ?       ?       7.3018  2.1041 ?       ?      ?              ?         
1 1 1 -13 -8  1  o 36.237  1.1044 13.107  0.7979  12.456  1.0779  13.897  1.1868  35.248  1.5290 37.227  1.5940 -1.979443      2.208766  
1 1 1 -13 -8  2  o 136.168 4.1353 191.788 11.258  188.816 15.681  194.950 16.173  135.115 5.8030 137.221 5.8930 -2.106155      8.270531  
1 1 1 -13 -8  3  o 39.100  1.6650 0.0000  0.0000  ?       ?       15.329  1.3020  ?       ?      39.100  1.6650 ?              ?         
1 1 1 -13 -8  4  o 25.061  0.8245 6.2830  0.4130  6.4598  0.5956  6.1192  0.5733  25.400  1.1724 24.722  1.1596 0.6782665      1.648971  
1 1 1 -13 -8  5  o 25.373  0.8347 6.4332  0.4230  6.2119  0.5802  6.6843  0.6180  24.909  1.1646 25.837  1.1960 -0.9288521     1.669348  
1 1 1 -13 -8  6  f 70.827  2.5839 50.680  3.4473  50.534  4.2174  50.973  5.9839  70.812  2.9779 70.842  4.2235 -0.2970886E-01 5.167725  
1 1 1 -13 -8  7  o 96.647  2.8814 94.662  5.5644  92.290  7.6737  97.293  8.0806  95.390  4.0223 97.905  4.1267 -2.515282      5.762706  
1 1 1 -13 -8  8  o 79.799  2.3720 64.255  3.7826  62.725  5.2238  65.941  5.4844  78.811  3.3142 80.787  3.3944 -1.975807      4.743996  
1 1 1 -13 -8  9  o 39.810  1.2085 15.797  0.9583  14.899  1.2868  16.916  1.4360  38.549  1.6691 41.070  1.7483 -2.521046      2.417046  
1 1 1 -13 -8  10 o 47.297  2.0528 22.538  1.9411  21.969  2.7011  23.147  2.7915  46.681  2.8932 47.913  2.9131 -1.232426      4.105663  
1 1 1 -13 -8  11 o 80.628  3.4506 66.446  5.5543  64.059  7.5846  69.206  8.1566  79.104  4.7941 82.152  4.9643 -3.047935      6.901278  
1 1 1 -13 -8  12 o 31.295  1.0060 9.6622  0.6235  8.7711  0.8151  10.919  0.9681  29.585  1.3775 33.005  1.4666 -3.420164      2.012098  
1 1 1 -13 -8  13 o 40.858  1.2551 16.664  1.0217  15.732  1.3734  17.819  1.5289  39.590  1.7345 42.127  1.8146 -2.536980      2.510221  
1 1 1 -13 -8  14 o 46.071  1.3978 21.350  1.2879  21.255  1.8227  21.445  1.8201  45.967  1.9826 46.174  1.9709 -0.2067604     2.795543  
1 1 1 -13 -8  15 o 7.0577  1.8550 0.0000  0.0000  ?       ?       0.5194  0.2653  ?       ?      7.0577  1.8550 ?              ?         
1 1 1 -13 -8  16 o 54.076  2.3065 29.838  2.4923  29.149  3.4385  30.601  3.6176  53.434  3.2175 54.718  3.3057 -1.283737      4.613043  
1 1 1 -13 -8  17 o 38.504  1.6501 14.974  1.2675  15.732  1.8750  14.337  1.7201  39.388  2.3801 37.621  2.2861 1.767593       3.300162  
1 1 1 -13 -8  18 o 15.974  1.1992 0.0000  0.0000  ?       ?       2.5622  0.3831  ?       ?      15.974  1.1992 ?              ?         
1 1 1 -13 -8  19 o 44.098  1.3684 19.698  1.2065  19.655  1.7272  19.739  1.6860  44.043  1.9608 44.152  1.9093 -0.1090317     2.736789  
1 1 1 -13 -8  20 o 13.585  1.2125 0.0000  0.0000  ?       ?       1.8569  0.3294  ?       ?      13.585  1.2125 ?              ?         
1 1 1 -13 -8  21 o 12.348  1.5848 2.7535  0.3839  -1.1351 0.9996  3.4264  0.4158  6.2417  2.9627 18.454  1.1267 -12.21260      3.169655  
1 1 1 -13 -8  22 o 12.648  0.9210 1.5874  0.2307  1.3276  0.3052  1.9336  0.3523  11.460  1.3315 13.836  1.2729 -2.376886      1.842094  
1 1 1 -13 -8  23 o 18.191  0.8783 3.3467  0.3192  3.1905  0.4536  3.4999  0.4493  17.765  1.2768 18.617  1.2066 -0.8520908     1.756695  
1 1 1 -13 -8  24 o 8.5815  1.9143 -0.4705 0.2990  2.3260  1.0117  -0.7382 0.3130  14.284  3.5519 2.8788  1.4288 11.40547       3.828523  
1 1 1 -13 -8  25 o 11.673  2.3683 1.3467  0.5479  2.2340  1.0198  0.9867  0.6496  13.832  3.6376 9.5129  3.0336 4.319305       4.736521  
1 1 1 -13 -8  26 o 5.1747  1.1885 -0.0539 0.2172  0.6219  0.2934  -0.8738 0.3231  7.5754  1.9304 2.7739  1.3869 4.801533       2.376980  
1 1 1 -13 -8  27 o 11.535  1.5193 0.0000  0.0000  ?       ?       1.3784  0.3505  ?       ?      11.535  1.5193 ?              ?         
1 1 1 -13 -8  28 o 15.112  1.0057 2.2728  0.2957  2.0006  0.3697  2.7560  0.4925  13.937  1.3264 16.287  1.5121 -2.350248      2.011390  
1 1 1 -13 -8  29 o 14.442  1.3932 2.1896  0.4024  2.1896  0.4024  ?       ?       14.442  1.3932 ?       ?      ?              ?         
1 1 1 -13 -8  31 o 11.999  1.1061 1.5691  0.2627  1.7685  0.3663  1.3578  0.3770  12.869  1.4232 11.130  1.6935 1.738878       2.212111  
1 1 1 -13 -8  32 o 16.986  1.3445 0.0000  0.0000  ?       ?       3.0816  0.4568  ?       ?      16.986  1.3445 ?              ?         
1 1 1 -13 -8  33 o 4.1037  1.2993 -0.1968 0.2316  -0.5055 0.3047  0.2259  0.3565  3.0223  1.4821 5.1852  2.1344 -2.162855      2.598505  
1 1 1 -13 -8  34 o 10.878  3.3827 0.0000  0.0000  ?       ?       2.0613  0.8132  ?       ?      10.878  3.3827 ?              ?         
1 1 1 -13 -7  1  o 77.944  2.3144 61.182  3.6011  59.060  4.9149  63.643  5.2915  76.501  3.2123 79.387  3.3327 -2.885422      4.628808  
1 1 1 -13 -7  2  f 31.729  0.9853 10.052  0.6242  9.5615  0.8524  10.619  0.9166  30.898  1.3793 32.561  1.4075 -1.663027      1.970661  
1 1 1 -13 -7  3  o 27.242  0.9045 7.0932  0.4800  6.0029  0.6012  9.0101  0.7972  24.487  1.2275 29.997  1.3287 -5.510067      1.808981  
1 1 1 -13 -7  4  o 36.327  1.1169 13.159  0.8092  12.444  1.0957  14.017  1.2003  35.247  1.5542 37.406  1.6045 -2.158962      2.233821  
1 1 1 -13 -7  5  o 77.308  2.2911 59.940  3.5315  57.350  4.7738  63.071  5.2486  75.483  3.1622 79.133  3.3163 -3.650230      4.582258  
1 1 1 -13 -7  6  o 53.342  1.5922 28.313  1.6882  26.570  2.2420  30.596  2.5655  51.467  2.1781 55.218  2.3231 -3.750359      3.184432  
1 1 1 -13 -7  7  o 61.386  1.8235 37.792  2.2364  36.750  3.0793  38.957  3.2535  60.494  2.5451 62.277  2.6121 -1.782864      3.646990  
1 1 1 -13 -7  8  o 53.253  1.5888 28.437  1.6915  27.854  2.3511  29.063  2.4353  52.688  2.2311 53.817  2.2626 -1.129181      3.177600  
1 1 1 -13 -7  9  o 49.137  1.4771 24.057  1.4445  22.660  1.9307  25.834  2.1772  47.532  2.0309 50.743  2.1454 -3.210674      2.954204  
1 1 1 -13 -7  10 o 64.379  1.9163 41.480  2.4580  39.458  3.3065  43.978  3.6749  62.644  2.6391 66.115  2.7792 -3.471046      3.832615  
1 1 1 -13 -7  11 o 19.073  0.8004 3.6348  0.3049  3.3739  0.4219  3.9202  0.4412  18.358  1.1490 19.789  1.1147 -1.430973      1.600845  
1 1 1 -13 -7  12 o 35.967  1.6761 12.941  1.2026  11.900  1.6378  14.159  1.7717  34.404  2.3802 37.529  2.3604 -3.125328      3.352158  
1 1 1 -13 -7  13 o 72.482  2.1664 53.023  3.1394  52.091  4.3717  54.014  4.5112  71.830  3.0431 73.134  3.0842 -1.304337      4.332767  
1 1 1 -13 -7  14 o 66.285  1.9815 44.324  2.6264  43.713  3.6729  44.965  3.7570  65.819  2.7901 66.750  2.8143 -0.9308853     3.962927  
1 1 1 -13 -7  15 o 52.198  1.5785 27.438  1.6478  27.457  2.3432  27.420  2.3176  52.213  2.2439 52.182  2.2207 0.3124237E-01  3.156966  
1 1 1 -13 -7  16 o 71.851  2.1617 52.461  3.1061  52.832  4.4302  52.102  4.3562  72.095  3.0725 71.607  3.0418 0.4885864      4.323479  
1 1 1 -13 -7  17 o 34.613  1.1368 12.010  0.7842  12.435  1.1664  11.659  1.0594  35.165  1.6585 34.062  1.5552 1.102650       2.273591  
1 1 1 -13 -7  18 f 9.6480  1.2060 0.6078  0.2322  0.0554  0.2693  2.2098  0.4587  4.4759  1.8503 14.820  1.5474 -10.34412      2.412068  
1 1 1 -13 -7  19 o 29.518  1.0308 8.7849  0.6074  8.3152  0.8689  9.2337  0.8493  28.738  1.5118 30.298  1.4016 -1.560043      2.061575  
1 1 1 -13 -7  20 o 23.433  1.2903 0.0000  0.0000  ?       ?       5.5247  0.6047  ?       ?      23.433  1.2903 ?              ?         
1 1 1 -13 -7  21 o 8.8067  1.2945 0.8152  0.2201  0.8027  0.3011  0.8295  0.3227  8.7417  1.7838 8.8717  1.8764 -0.1300049     2.589031  
1 1 1 -13 -7  22 o 35.546  1.6000 0.0000  0.0000  ?       ?       12.801  1.1375  ?       ?      35.546  1.6000 ?              ?         
1 1 1 -13 -7  23 o 29.374  2.1849 0.0000  0.0000  ?       ?       8.8988  1.2836  ?       ?      29.374  2.1849 ?              ?         
1 1 1 -13 -7  24 o 15.707  1.2308 2.4958  0.3866  2.4958  0.3866  ?       ?       15.707  1.2308 ?       ?      ?              ?         
1 1 1 -13 -7  25 o 16.233  2.1422 3.2776  0.6783  1.0399  1.0077  5.1320  0.9173  10.218  3.7557 22.248  2.0616 -12.03028      4.284326  
1 1 1 -13 -7  27 o 20.389  1.3165 0.0000  0.0000  ?       ?       4.2600  0.5368  ?       ?      20.389  1.3165 ?              ?         
1 1 1 -13 -7  28 o 3.8573  1.8051 0.0000  0.0000  ?       ?       -0.2970 0.3456  ?       ?      3.8573  1.8051 ?              ?         
1 1 1 -13 -7  29 o 7.8648  1.1397 0.6074  0.2699  1.5514  0.3545  -0.6950 0.4164  12.146  1.4593 3.5833  1.7510 8.563169       2.279402  
1 1 1 -13 -7  30 o 8.7083  1.7996 0.8526  0.3028  0.8526  0.3028  ?       ?       8.7083  1.7996 ?       ?      ?              ?         
1 1 1 -13 -7  32 o 4.1094  1.8551 -0.0811 0.3236  -0.0811 0.3236  ?       ?       4.1094  1.8551 ?       ?      ?              ?         
1 1 1 -13 -7  33 o 5.8612  2.1301 0.3881  0.3233  0.3881  0.3233  ?       ?       5.8612  2.1301 ?       ?      ?              ?         
1 1 1 -13 -7  34 o 6.8437  3.2981 0.1427  1.3409  0.1427  1.3409  ?       ?       6.8437  3.2981 ?       ?      ?              ?         
1 1 1 -13 -6  1  o 65.330  2.7397 42.644  3.5502  39.791  4.6737  46.535  5.4587  62.799  3.7212 67.862  4.0219 -5.063374      5.479329  
1 1 1 -13 -6  2  o 91.066  3.8447 84.334  6.9992  85.923  10.085  82.857  9.7218  91.879  5.4881 90.254  5.3858 1.624840       7.689332  
1 1 1 -13 -6  3  o 83.228  2.4656 69.481  4.0913  66.475  5.5291  73.118  6.0824  81.260  3.4021 85.195  3.5697 -3.934814      4.931229  
1 1 1 -13 -6  4  o 96.927  2.8763 94.227  5.5470  89.062  7.4045  100.834 8.3739  93.948  3.9408 99.905  4.1909 -5.957268      5.752684  
1 1 1 -13 -6  5  o 73.793  2.1884 54.629  3.2239  52.687  4.4025  56.875  4.7341  72.389  3.0409 75.197  3.1478 -2.807632      4.376710  
1 1 1 -13 -6  6  o 72.281  2.1461 52.451  3.0991  50.939  4.2638  54.145  4.5124  71.183  2.9950 73.379  3.0747 -2.195824      4.292296  
1 1 1 -13 -6  7  o 82.647  2.4517 68.149  4.0234  63.795  5.3195  73.970  6.1506  79.611  3.3409 85.683  3.5892 -6.071297      4.903452  
1 1 1 -13 -6  8  o 108.724 3.2351 118.837 6.9968  112.296 9.3303  127.241 10.576  105.370 4.4274 112.077 4.7183 -6.706734      6.470225  
1 1 1 -13 -6  9  o 61.703  1.8358 38.160  2.2627  37.058  3.1084  39.402  3.3000  60.760  2.5580 62.645  2.6339 -1.885509      3.671587  
1 1 1 -13 -6  10 o 83.041  2.4658 69.425  4.0935  68.173  5.6902  70.767  5.8934  82.271  3.4582 83.811  3.5159 -1.540115      4.931613  
1 1 1 -13 -6  11 f 16.794  0.8283 2.8024  0.2763  2.3785  0.3750  3.3058  0.4087  15.415  1.2165 18.174  1.1244 -2.759528      1.656551  
1 1 1 -13 -6  12 o 82.089  2.4449 67.446  3.9873  63.329  5.2851  72.885  6.0749  79.233  3.3352 84.945  3.5758 -5.712685      4.889743  
1 1 1 -13 -6  13 o 30.889  1.5659 9.5989  0.9644  8.6971  1.3594  10.512  1.3683  29.420  2.3104 32.358  2.1143 -2.937496      3.131823  
1 1 1 -13 -6  14 o 36.114  1.4158 13.087  0.9669  13.072  1.1877  13.118  1.6652  36.105  1.6448 36.122  2.3050 -0.1692581E-01 2.831616  
1 1 1 -13 -6  15 o 39.425  1.2509 15.497  0.9829  14.340  1.3251  16.911  1.4657  37.802  1.7527 41.048  1.7853 -3.246181      2.501855  
1 1 1 -13 -6  16 o 70.319  2.1101 49.911  2.9601  47.800  4.0177  52.419  4.3780  68.716  2.9234 71.923  3.0436 -3.206665      4.220129  
1 1 1 -13 -6  17 o 47.503  1.4703 22.610  1.3923  21.172  1.8784  24.363  2.0740  45.842  2.0488 49.164  2.1093 -3.322441      2.940512  
1 1 1 -13 -6  18 o 68.492  2.0806 47.720  2.8473  46.238  3.9213  49.373  4.1410  67.382  2.9097 69.601  2.9748 -2.218391      4.161254  
1 1 1 -13 -6  19 o 29.228  1.3220 8.6249  0.7726  8.6407  1.0819  8.6084  1.1037  29.259  1.8488 29.198  1.8900 0.6076431E-01  2.643920  
1 1 1 -13 -6  20 o 10.920  1.1587 1.2107  0.2436  0.9545  0.3302  1.5165  0.3607  9.5685  1.7916 12.272  1.4697 -2.703264      2.317326  
1 1 1 -13 -6  21 o 43.086  1.3622 18.835  1.1727  19.017  1.6991  18.669  1.6206  43.272  1.9633 42.899  1.8888 0.3726349      2.724343  
1 1 1 -13 -6  22 o 40.958  1.3193 17.041  1.0801  16.285  1.5043  17.845  1.5519  40.017  1.8796 41.899  1.8519 -1.882179      2.638694  
1 1 1 -13 -6  23 o 29.951  1.3404 9.2329  0.7620  9.3732  0.9447  8.9715  1.2892  30.387  1.5545 29.515  2.1840 0.8715954      2.680739  
1 1 1 -13 -6  24 o 12.992  1.3406 1.7088  0.3483  1.7088  0.3483  ?       ?       12.992  1.3406 ?       ?      ?              ?         
1 1 1 -13 -6  25 o 21.508  1.3288 0.0000  0.0000  ?       ?       4.6908  0.5716  ?       ?      21.508  1.3288 ?              ?         
1 1 1 -13 -6  26 o 7.0474  2.2211 -0.1563 0.5924  0.0014  1.0448  -0.2310 0.7192  7.9010  3.4628 6.1939  2.7824 1.707166       4.442130  
1 1 1 -13 -6  27 o 6.6399  2.1073 0.4649  0.3137  0.4649  0.3137  ?       ?       6.6399  2.1073 ?       ?      ?              ?         
1 1 1 -13 -6  28 o 9.4538  1.3900 0.9747  0.2531  0.9226  0.3407  1.0390  0.3782  9.1839  1.9173 9.7237  2.0129 -0.5398111     2.779912  
1 1 1 -13 -6  29 o 5.6029  2.2238 0.0000  0.0000  ?       ?       0.2354  0.3709  ?       ?      5.6029  2.2238 ?              ?         
1 1 1 -13 -6  30 o 5.7782  1.3649 0.2358  0.2563  0.7071  0.3209  -0.5933 0.4257  7.8024  2.0355 3.7540  1.8189 4.048365       2.729805  
1 1 1 -13 -6  31 o 4.8884  1.9718 0.1700  0.2974  0.1700  0.2974  ?       ?       4.8884  1.9718 ?       ?      ?              ?         
1 1 1 -13 -6  32 o 7.0485  1.3535 0.3712  0.2612  -0.2529 0.3423  1.2420  0.4043  3.8047  1.7833 10.292  2.0366 -6.487619      2.707046  
1 1 1 -13 -6  33 o 5.4085  1.4744 0.2359  0.2534  0.4972  0.3324  -0.1261 0.3913  6.4549  2.1737 4.3622  1.9928 2.092721       2.948893  
1 1 1 -13 -6  35 o 6.4161  2.1955 -0.1149 0.6888  1.2618  1.4095  -0.5468 0.7894  7.7646  3.6357 5.0677  2.4622 2.696870       4.390992  
1 1 1 -13 -5  1  o 87.446  2.5936 76.987  4.5319  75.096  6.2522  79.080  6.5785  86.325  3.6213 88.568  3.7138 -2.242798      5.187102  
1 1 1 -13 -5  2  o 50.926  1.8312 26.408  1.8094  24.413  2.8754  27.716  2.3282  49.284  2.9171 52.569  2.2144 -3.284355      3.662446  
1 1 1 -13 -5  3  o 65.196  2.7324 42.864  3.5617  42.211  4.9601  43.558  5.1174  64.689  3.8338 65.704  3.8943 -1.015266      5.464797  
1 1 1 -13 -5  4  o 26.391  1.1528 6.6123  0.5846  5.7653  0.7163  8.3018  1.0117  23.995  1.4927 28.787  1.7572 -4.791557      2.305628  
1 1 1 -13 -5  5  o 39.346  1.5023 14.857  1.0580  14.098  1.2303  17.015  2.0734  37.518  1.6396 41.174  2.5179 -3.656227      3.004658  
1 1 1 -13 -5  6  o 98.111  2.9125 96.463  5.6810  90.866  7.5547  103.746 8.6183  94.892  3.9807 101.330 4.2526 -6.438141      5.824987  
1 1 1 -13 -5  7  o 104.699 3.1126 110.574 6.5050  106.645 8.8714  115.144 9.5667  102.714 4.3185 106.684 4.4836 -3.970276      6.225163  
1 1 1 -13 -5  8  o 132.393 3.9591 178.092 10.463  171.885 14.273  185.299 15.382  129.952 5.4918 134.834 5.7041 -4.882477      7.918115  
1 1 1 -13 -5  9  o 92.798  2.7573 86.397  5.0941  81.945  6.8237  92.003  7.6564  90.137  3.7852 95.459  4.0103 -5.322014      5.514553  
1 1 1 -13 -5  10 o 93.932  2.7931 88.402  5.2172  83.382  6.9456  94.901  7.9033  90.922  3.8196 96.942  4.0763 -6.019951      5.586188  
1 1 1 -13 -5  11 o 116.046 3.4595 136.401 8.0228  133.360 11.084  139.747 11.627  114.708 4.8315 117.383 4.9526 -2.675217      6.918940  
1 1 1 -13 -5  12 o 95.778  2.8489 92.215  5.4367  87.811  7.3157  97.647  8.1252  93.261  3.9222 98.294  4.1331 -5.032951      5.697884  
1 1 1 -13 -5  13 o 84.031  2.5045 71.088  4.2007  68.394  5.7263  74.227  6.1812  82.326  3.4778 85.736  3.6048 -3.409683      5.008953  
1 1 1 -13 -5  14 o 87.882  3.7650 79.172  6.6159  80.041  9.4797  78.347  9.2377  88.336  5.3657 87.429  5.2829 0.9063034      7.529989  
1 1 1 -13 -5  15 o 51.869  1.9261 27.382  1.9210  28.158  2.4252  26.075  3.1473  52.923  2.2913 50.816  3.0968 2.107044       3.852273  
1 1 1 -13 -5  16 o 29.715  1.0237 8.7838  0.6047  9.4456  0.9186  8.2779  0.8032  30.693  1.4964 28.738  1.3975 1.954971       2.047495  
1 1 1 -13 -5  17 o 80.188  2.4167 65.425  3.8733  63.920  5.3602  67.069  5.6032  79.239  3.3823 81.137  3.4529 -1.898155      4.833464  
1 1 1 -13 -5  18 o 41.372  1.3046 17.177  1.0778  16.332  1.4748  18.146  1.5790  40.286  1.8305 42.459  1.8595 -2.173153      2.609279  
1 1 1 -13 -5  19 o 31.006  1.3018 9.6740  0.7852  9.6095  0.9991  9.7782  1.2699  30.901  1.6166 31.112  2.0408 -0.2115898     2.603525  
1 1 1 -13 -5  20 o 28.008  1.3040 7.9185  0.7289  7.8516  0.9972  7.9952  1.0682  27.889  1.7877 28.127  1.8989 -0.2370472     2.608028  
1 1 1 -13 -5  21 o 24.569  0.9502 6.0513  0.4659  6.4647  0.6876  5.7005  0.6334  25.340  1.3567 23.798  1.3308 1.541845       1.900414  
1 1 1 -13 -5  22 o 16.961  0.9965 2.9139  0.3365  3.0466  0.4618  2.7637  0.4915  17.383  1.3283 16.539  1.4858 0.8438797      1.992945  
1 1 1 -13 -5  24 o 22.811  0.9291 5.2604  0.4236  5.2024  0.5869  5.3235  0.6119  22.683  1.2938 22.938  1.3339 -0.2544689     1.858274  
1 1 1 -13 -5  25 o 3.8070  1.8171 0.0000  0.0000  ?       ?       -0.4829 0.3832  ?       ?      3.8070  1.8171 ?              ?         
1 1 1 -13 -5  26 o 12.675  1.7368 0.0000  0.0000  ?       ?       1.6534  0.4403  ?       ?      12.675  1.7368 ?              ?         
1 1 1 -13 -5  27 o 17.803  2.3474 0.0000  0.0000  ?       ?       3.3853  0.8358  ?       ?      17.803  2.3474 ?              ?         
1 1 1 -13 -5  29 o 4.8031  1.4137 0.0714  0.2349  0.2310  0.2881  -0.2451 0.4058  5.2465  1.9911 4.3598  2.0073 0.8866696      2.827337  
1 1 1 -13 -5  30 o 6.3445  1.5980 0.2352  0.2811  -0.1239 0.3515  0.8721  0.4681  4.2345  1.9213 8.4544  2.5540 -4.219849      3.195951  
1 1 1 -13 -5  31 o 3.1410  1.0983 -0.7242 0.2491  -0.8413 0.3352  -0.5798 0.3723  2.8425  1.4200 3.4394  1.6760 -0.5969605     2.196668  
1 1 1 -13 -5  32 o 6.5880  1.6078 0.4743  0.2635  0.2883  0.3517  0.7121  0.3977  5.5667  2.1781 7.6092  2.3656 -2.042431      3.215652  
1 1 1 -13 -5  33 o 6.5338  1.4617 0.3926  0.2751  0.9617  0.3840  -0.2078 0.3944  8.8691  2.1777 4.1984  1.9505 4.670675       2.923455  
1 1 1 -13 -5  34 o 5.2266  1.5455 0.1935  0.2691  0.1795  0.3610  0.2110  0.4037  5.0932  2.1260 5.3599  2.2436 -0.2667365     3.090906  
1 1 1 -13 -5  35 f 8.2929  2.4124 1.3882  0.7285  0.4051  1.4554  1.7168  0.8415  6.9881  3.3815 9.5976  3.4413 -2.609541      4.824702  
1 1 1 -13 -4  1  o 43.320  1.3053 18.715  1.1273  17.766  1.5222  19.869  1.6777  42.110  1.8074 44.529  1.8838 -2.419651      2.610628  
1 1 1 -13 -4  2  o 85.121  3.5619 0.0000  0.0000  ?       ?       72.963  6.0638  ?       ?      85.121  3.5619 ?              ?         
1 1 1 -13 -4  3  o 65.092  1.9325 42.107  2.4962  39.287  3.2915  45.924  3.8296  62.563  2.6305 67.621  2.8317 -5.058304      3.864988  
1 1 1 -13 -4  4  o 27.167  0.9228 7.1338  0.4913  6.1712  0.6234  8.7122  0.7983  24.831  1.2553 29.502  1.3529 -4.670647      1.845590  
1 1 1 -13 -4  5  o 46.094  2.7445 21.331  2.5301  21.331  2.5301  ?       ?       46.094  2.7445 ?       ?      ?              ?         
1 1 1 -13 -4  6  o 156.780 4.7180 248.437 14.644  230.738 19.148  273.379 22.731  150.297 6.3701 163.263 6.9613 -12.96629      9.436012  
1 1 1 -13 -4  7  o 83.640  2.4805 70.214  4.1403  67.522  5.6349  73.372  6.1037  81.914  3.4396 85.367  3.5750 -3.453369      4.960937  
1 1 1 -13 -4  8  o 65.052  1.9349 42.473  2.5167  41.835  3.5096  43.148  3.6108  64.551  2.7185 65.552  2.7541 -1.001381      3.869815  
1 1 1 -13 -4  9  o 92.598  2.7490 86.332  5.0847  83.864  6.9854  89.113  7.4157  91.204  3.8295 93.992  3.9449 -2.787994      5.497962  
1 1 1 -13 -4  10 o 101.481 3.0206 104.023 6.1280  102.191 8.5143  105.993 8.8268  100.564 4.2333 102.398 4.3101 -1.833878      6.041295  
1 1 1 -13 -4  11 o 75.667  2.2515 57.432  3.3996  55.199  4.6239  60.059  5.0153  74.080  3.1209 77.254  3.2460 -3.174232      4.502918  
1 1 1 -13 -4  12 o 112.832 3.3604 128.323 7.5529  122.065 10.149  136.091 11.308  109.804 4.6214 115.859 4.8799 -6.055420      6.720880  
1 1 1 -13 -4  13 o 62.326  1.8674 38.981  2.3264  38.132  3.2225  39.905  3.3620  61.621  2.6148 63.032  2.6669 -1.410751      3.734873  
1 1 1 -13 -4  14 o 45.894  1.4182 20.956  1.2952  19.474  1.7295  22.849  1.9545  44.064  1.9625 47.724  2.0478 -3.659908      2.836313  
1 1 1 -13 -4  15 o 38.781  1.8180 14.905  1.3866  16.345  2.2074  13.965  1.7822  40.290  2.7394 37.272  2.3908 3.017838       3.635953  
1 1 1 -13 -4  16 o 29.990  1.0725 9.0166  0.6420  9.0134  0.9379  9.0194  0.8807  29.983  1.5641 29.998  1.4680 -0.1453781E-01 2.145096  
1 1 1 -13 -4  17 o 41.349  1.3029 17.170  1.0773  16.756  1.5106  17.597  1.5367  40.842  1.8493 41.855  1.8357 -1.013271      2.605725  
1 1 1 -13 -4  18 o 36.707  1.1958 13.525  0.8763  13.802  1.2830  13.283  1.1997  37.053  1.7313 36.360  1.6498 0.6936569      2.391501  
1 1 1 -13 -4  19 o 35.577  1.1739 12.731  0.8351  12.354  1.1739  13.118  1.1882  35.041  1.6750 36.113  1.6451 -1.072216      2.347776  
1 1 1 -13 -4  20 o 13.696  1.3115 1.9049  0.3482  1.9411  0.4437  1.8467  0.5619  13.883  1.5981 13.508  2.0799 0.3748465      2.622984  
1 1 1 -13 -4  21 o 59.943  1.8491 36.631  2.2115  34.802  3.0034  38.796  3.2686  58.336  2.5742 61.549  2.6553 -3.213226      3.698245  
1 1 1 -13 -4  22 o 26.099  1.4684 6.8761  0.7665  6.8761  0.7665  ?       ?       26.099  1.4684 ?       ?      ?              ?         
1 1 1 -13 -4  23 o 18.599  1.1999 3.6508  0.4268  4.5913  0.5835  2.5688  0.6259  21.327  1.3681 15.872  1.9717 5.454473       2.399840  
1 1 1 -13 -4  24 o 23.501  0.9967 5.4605  0.4628  4.6302  0.6030  6.6509  0.7220  21.379  1.4103 25.623  1.4089 -4.243954      1.993458  
1 1 1 -13 -4  25 o 16.782  1.4794 0.0000  0.0000  ?       ?       2.8652  0.4965  ?       ?      16.782  1.4794 ?              ?         
1 1 1 -13 -4  26 o 6.6690  2.4217 0.0000  0.0000  ?       ?       0.4017  0.4179  ?       ?      6.6690  2.4217 ?              ?         
1 1 1 -13 -4  27 o 19.174  2.1728 3.8634  0.7248  4.7471  1.4232  3.5539  0.8423  20.057  3.6856 18.291  2.3025 1.766447       4.345675  
1 1 1 -13 -4  28 o 18.417  1.0539 3.5144  0.3874  3.5940  0.5356  3.4270  0.5612  18.659  1.4352 18.175  1.5437 0.4833946      2.107792  
1 1 1 -13 -4  29 o 15.661  1.3712 2.5352  0.4295  2.5352  0.4295  ?       ?       15.661  1.3712 ?       ?      ?              ?         
1 1 1 -13 -4  30 o 11.861  2.3952 0.0000  0.0000  ?       ?       1.6596  0.5483  ?       ?      11.861  2.3952 ?              ?         
1 1 1 -13 -4  31 o 6.1587  1.6211 0.3844  0.2650  0.3610  0.3514  0.4153  0.4035  5.9748  2.2143 6.3425  2.3684 -0.3677053     3.242245  
1 1 1 -13 -4  32 o 7.4175  1.2136 0.2358  0.2662  -0.5623 0.3397  1.5046  0.4283  3.2253  1.5774 11.610  1.8447 -8.384504      2.427161  
1 1 1 -13 -4  33 o 9.7421  2.1510 0.0000  0.0000  ?       ?       1.1476  0.4079  ?       ?      9.7421  2.1510 ?              ?         
1 1 1 -13 -4  34 o 6.1745  2.3688 0.0000  0.0000  ?       ?       0.4254  0.4115  ?       ?      6.1745  2.3688 ?              ?         
1 1 1 -13 -4  35 o 4.1233  2.0883 0.0000  0.0000  ?       ?       -2.0976 0.8649  ?       ?      4.1233  2.0883 ?              ?         
1 1 1 -13 -3  1  o 75.466  2.2357 56.943  3.3604  54.065  4.5106  60.533  5.0376  73.346  3.0749 77.587  3.2464 -4.241371      4.471464  
1 1 1 -13 -3  2  o 150.488 5.5333 236.830 16.078  219.768 25.817  247.640 20.550  145.338 8.8818 155.638 6.6017 -10.29994      11.06654  
1 1 1 -13 -3  3  o 79.717  2.3636 63.648  3.7569  60.847  5.0787  67.033  5.5831  77.798  3.2640 81.636  3.4195 -3.838203      4.727242  
1 1 1 -13 -3  4  o 139.736 4.1747 197.544 11.618  187.784 15.596  209.716 17.416  135.944 5.7361 143.528 6.0670 -7.584686      8.349385  
1 1 1 -13 -3  5  o 181.421 6.8590 342.158 23.206  338.564 28.125  349.822 41.073  181.370 7.7534 181.472 11.317 -0.1017761     13.71799  
1 1 1 -13 -3  6  o 81.818  3.4402 67.660  5.6259  69.262  8.1324  66.189  7.7911  82.737  4.9146 80.899  4.8153 1.837875       6.880459  
1 1 1 -13 -3  7  o 105.535 4.4743 112.522 9.3728  105.366 12.376  122.147 14.353  101.716 6.0837 109.355 6.5624 -7.639122      8.948555  
1 1 1 -13 -3  8  o 127.997 3.8232 164.642 9.7125  153.824 12.817  179.233 14.885  123.177 5.2026 132.817 5.6037 -9.640045      7.646447  
1 1 1 -13 -3  9  o 92.464  2.7448 86.007  5.0681  83.331  6.9395  89.066  7.4193  90.938  3.8155 93.990  3.9468 -3.052048      5.489606  
1 1 1 -13 -3  10 o 110.302 3.2806 122.955 7.2309  119.937 9.9789  126.293 10.492  108.894 4.5820 111.710 4.6962 -2.816292      6.561171  
1 1 1 -13 -3  11 o 114.299 3.4045 132.346 7.7807  130.510 10.858  134.283 11.155  113.495 4.7833 115.104 4.8458 -1.609505      6.808968  
1 1 1 -13 -3  12 o 99.323  2.9615 99.653  5.8815  98.143  8.2101  101.245 8.4296  98.556  4.1652 100.090 4.2110 -1.533974      5.922976  
1 1 1 -13 -3  13 o 99.091  2.9502 99.023  5.8396  96.191  8.0221  102.216 8.5171  97.601  4.1096 100.581 4.2339 -2.979942      5.900465  
1 1 1 -13 -3  14 o 42.823  1.3419 18.337  1.1478  17.490  1.5751  19.296  1.6762  41.772  1.8853 43.875  1.9102 -2.102959      2.683883  
1 1 1 -13 -3  15 o 29.560  1.0468 8.6403  0.6134  9.6006  0.9472  7.9468  0.8050  30.954  1.5300 28.166  1.4290 2.788597       2.093578  
1 1 1 -13 -3  16 o 23.714  1.8706 5.9366  0.8380  3.8540  1.2174  7.8121  1.1553  19.537  3.1157 27.891  2.0712 -8.353239      3.741277  
1 1 1 -13 -3  17 o 39.701  1.2802 15.791  1.0155  15.027  1.4000  16.639  1.4753  38.689  1.8093 40.713  1.8118 -2.023129      2.560481  
1 1 1 -13 -3  18 o 30.778  1.0993 9.2904  0.6647  10.668  1.0680  8.4192  0.8493  32.591  1.6384 28.965  1.4660 3.625618       2.198577  
1 1 1 -13 -3  19 o 32.556  1.1324 10.629  0.7348  10.932  1.0913  10.378  0.9939  32.974  1.6548 32.139  1.5463 0.8345032      2.264859  
1 1 1 -13 -3  20 o 97.073  3.7457 102.082 6.9462  97.702  11.481  104.611 8.7242  94.349  6.0841 99.798  4.3709 -5.448914      7.491417  
1 1 1 -13 -3  21 o 21.990  1.2335 4.6664  0.5209  4.1670  0.6389  5.6564  0.8996  20.333  1.5711 23.647  1.9021 -3.313389      2.467035  
1 1 1 -13 -3  23 o 26.943  1.9838 0.0000  0.0000  ?       ?       7.3982  1.0690  ?       ?      26.943  1.9838 ?              ?         
1 1 1 -13 -3  24 o 23.194  1.3992 0.0000  0.0000  ?       ?       5.4483  0.6490  ?       ?      23.194  1.3992 ?              ?         
1 1 1 -13 -3  25 o 10.081  2.0019 1.0811  0.3893  1.0811  0.3893  ?       ?       10.081  2.0019 ?       ?      ?              ?         
1 1 1 -13 -3  27 o 9.3692  2.5598 0.7893  0.6256  0.9222  1.1973  0.7393  0.7338  10.052  3.9934 8.6866  3.2037 1.365365       5.119653  
1 1 1 -13 -3  28 o 20.355  1.5494 4.2964  0.6308  4.2964  0.6308  ?       ?       20.355  1.5494 ?       ?      ?              ?         
1 1 1 -13 -3  30 o 4.6774  2.1254 0.0000  0.0000  ?       ?       -0.1469 0.4335  ?       ?      4.6774  2.1254 ?              ?         
1 1 1 -13 -3  31 o 12.774  1.7347 1.7685  0.4432  1.7685  0.4432  ?       ?       12.774  1.7347 ?       ?      ?              ?         
1 1 1 -13 -3  32 o 8.0842  1.4216 0.7444  0.2928  1.3872  0.4029  0.0249  0.4263  11.178  1.8023 4.9906  2.1991 6.187109       2.843283  
1 1 1 -13 -3  33 o 17.841  1.4980 3.4581  0.5345  3.4581  0.5345  ?       ?       17.841  1.4980 ?       ?      ?              ?         
1 1 1 -13 -3  34 o 3.1554  1.1185 -1.0398 0.2993  -1.1708 0.4122  -0.8937 0.4353  2.9538  1.4897 3.3570  1.6687 -0.4031990     2.236914  
1 1 1 -13 -2  1  o 93.707  3.9601 88.632  7.3884  83.986  9.8993  94.475  11.101  90.991  5.4397 96.423  5.7566 -5.432281      7.920141  
1 1 1 -13 -2  2  o 100.466 2.9781 101.416 5.9678  97.269  8.0900  106.366 8.8390  98.239  4.1175 102.692 4.3036 -4.453606      5.956115  
1 1 1 -13 -2  3  o 108.989 3.2345 119.589 7.0359  115.328 9.5869  124.563 10.358  106.911 4.4836 111.068 4.6631 -4.157600      6.468949  
1 1 1 -13 -2  4  o 114.562 3.4013 131.680 7.7516  124.422 10.339  140.995 11.714  111.018 4.6566 118.107 4.9590 -7.088539      6.802609  
1 1 1 -13 -2  5  o 115.182 3.4208 133.894 7.8746  130.826 10.888  137.258 11.402  113.813 4.7835 116.551 4.8914 -2.738045      6.841618  
1 1 1 -13 -2  6  o 136.667 4.0716 189.476 11.127  187.537 15.574  191.498 15.904  135.963 5.7274 137.371 5.7886 -1.407364      8.143112  
1 1 1 -13 -2  7  o 163.322 7.0861 277.670 23.063  264.948 31.077  293.266 34.409  159.367 9.7503 167.277 10.285 -7.910583      14.17223  
1 1 1 -13 -2  8  o 50.510  1.8783 25.220  1.7623  24.602  2.1168  26.616  3.1812  49.547  2.1362 51.474  3.0900 -1.927700      3.756543  
1 1 1 -13 -2  9  f 33.409  1.0965 11.001  0.7253  10.015  0.9473  12.399  1.1275  31.629  1.4975 35.190  1.6020 -3.561409      2.192966  
1 1 1 -13 -2  10 o 69.363  2.0726 48.020  2.8614  45.384  3.8261  51.365  4.3102  67.226  2.8457 71.500  3.0141 -4.274727      4.145234  
1 1 1 -13 -2  11 o 85.200  2.5346 72.987  4.3138  70.949  5.9281  75.281  6.2891  83.946  3.5309 86.453  3.6373 -2.506905      5.069214  
1 1 1 -13 -2  12 f 99.393  2.9621 99.801  5.8882  99.523  8.3119  100.082 8.3426  99.254  4.1872 99.532  4.1909 -0.2773895     5.924233  
1 1 1 -13 -2  13 o 57.579  1.7360 33.265  1.9987  33.569  2.8635  32.975  2.7910  57.834  2.4756 57.323  2.4345 0.5104103      3.472064  
1 1 1 -13 -2  14 o 29.030  1.4657 0.0000  0.0000  ?       ?       8.4383  0.8510  ?       ?      29.030  1.4657 ?              ?         
1 1 1 -13 -2  15 o 62.428  1.8765 39.073  2.3375  40.687  3.4492  37.702  3.1789  63.609  2.7112 61.246  2.5952 2.363777       3.753069  
1 1 1 -13 -2  16 o 85.890  3.6875 75.537  6.3276  73.224  8.7052  78.129  9.2135  84.524  5.1495 87.255  5.2796 -2.730995      7.375096  
1 1 1 -13 -2  17 o 26.952  1.0538 7.2775  0.5677  6.9250  0.7929  7.6483  0.8132  26.282  1.5085 27.622  1.4720 -1.340223      2.107647  
1 1 1 -13 -2  18 o 46.756  1.4559 21.952  1.3588  22.708  1.9967  21.301  1.8544  47.498  2.1019 46.014  2.0151 1.483196       2.911772  
1 1 1 -13 -2  19 o 105.165 3.2205 114.831 6.7701  112.587 9.3918  117.259 9.7679  104.135 4.5094 106.195 4.5990 -2.060112      6.440966  
1 1 1 -13 -2  20 o 13.460  1.8665 0.0000  0.0000  ?       ?       1.8274  0.5024  ?       ?      13.460  1.8665 ?              ?         
1 1 1 -13 -2  21 o 29.914  1.4426 9.0731  0.8617  9.2780  1.1940  8.8504  1.2449  30.280  1.9717 29.549  2.1064 0.7305984      2.885245  
1 1 1 -13 -2  22 o 39.351  1.2930 15.692  1.0174  15.340  1.4401  16.043  1.4374  38.903  1.8509 39.798  1.8059 -0.8942757     2.585933  
1 1 1 -13 -2  23 o 14.763  1.2117 2.2292  0.3545  2.4239  0.4850  2.0060  0.5194  15.478  1.5669 14.048  1.8487 1.429383       2.423373  
1 1 1 -13 -2  24 o 9.9491  1.5125 0.9837  0.3069  0.4882  0.4012  1.6830  0.4766  7.0667  2.3879 12.832  1.8570 -5.764760      3.024974  
1 1 1 -13 -2  25 o 11.811  1.5335 1.5355  0.3431  1.9202  0.4632  1.0677  0.5108  13.712  1.6891 9.9092  2.5599 3.803246       3.066951  
1 1 1 -13 -2  26 o 14.315  1.7832 0.0000  0.0000  ?       ?       2.1060  0.5105  ?       ?      14.315  1.7832 ?              ?         
1 1 1 -13 -2  27 o 16.188  2.1618 1.3587  0.4804  6.2018  1.6055  0.8824  0.5035  23.427  3.4266 8.9493  2.6367 14.47775       4.323653  
1 1 1 -13 -2  28 o 28.416  1.7091 8.4346  0.9713  8.4346  0.9713  ?       ?       28.416  1.7091 ?       ?      ?              ?         
1 1 1 -13 -2  29 o 9.5781  2.5152 0.0000  0.0000  ?       ?       1.0532  0.4880  ?       ?      9.5781  2.5152 ?              ?         
1 1 1 -13 -2  30 o 28.061  1.1248 8.3760  0.6302  8.7401  0.9244  8.0600  0.8613  28.601  1.6161 27.520  1.5648 1.080215       2.249558  
1 1 1 -13 -2  31 o 5.1359  1.5860 -0.5004 0.3319  -1.0577 0.4107  0.5474  0.5632  3.1042  1.5521 7.1676  2.7663 -4.063411      3.171962  
1 1 1 -13 -2  32 o 15.511  1.1943 2.4613  0.3543  1.6891  0.4459  3.7833  0.5835  12.330  1.8082 18.693  1.5607 -6.362811      2.388567  
1 1 1 -13 -2  34 o 5.9359  1.5887 0.1544  0.3179  -0.4754 0.4426  0.8256  0.4569  3.9493  1.9012 7.9224  2.5458 -3.973183      3.177383  
1 1 1 -13 -2  35 o 5.7711  1.6424 0.3328  0.2430  0.2964  0.2695  0.4908  0.5622  5.1813  1.9354 6.3610  2.6541 -1.179689      3.284774  
1 1 1 -13 -1  1  o 40.194  1.5295 15.888  1.1322  15.438  1.3493  16.959  2.0815  39.266  1.7182 41.123  2.5308 -1.857426      3.058937  
1 1 1 -13 -1  2  o 80.006  3.3732 64.252  5.3740  60.961  7.2062  68.375  8.0662  77.731  4.6353 82.280  4.9017 -4.548424      6.746340  
1 1 1 -13 -1  3  o 166.006 4.9690 280.206 16.459  269.506 22.371  292.830 24.301  162.630 6.8780 169.383 7.1733 -6.752884      9.937983  
1 1 1 -13 -1  4  o 115.797 3.4351 135.169 7.9478  131.706 10.952  139.020 11.551  114.246 4.7933 117.347 4.9218 -3.100739      6.870254  
1 1 1 -13 -1  5  o 22.444  1.2774 0.0000  0.0000  ?       ?       5.0406  0.5734  ?       ?      22.444  1.2774 ?              ?         
1 1 1 -13 -1  6  o 117.454 3.4868 138.944 8.1744  134.009 11.142  144.696 12.029  115.224 4.8352 119.686 5.0253 -4.462029      6.973657  
1 1 1 -13 -1  7  o 114.920 3.4142 133.209 7.8415  130.035 10.840  136.693 11.357  113.498 4.7753 116.343 4.8810 -2.845177      6.828430  
1 1 1 -13 -1  8  o 94.316  3.9767 90.081  7.4948  92.538  10.875  87.859  10.343  95.523  5.6926 93.108  5.5543 2.415283       7.953347  
1 1 1 -13 -1  9  o 145.523 4.3486 215.485 12.656  213.878 17.769  217.139 18.030  144.982 6.1279 146.065 6.1718 -1.083054      8.697265  
1 1 1 -13 -1  10 o 91.676  2.7210 84.665  4.9890  84.629  7.0537  84.701  7.0572  91.657  3.8479 91.695  3.8482 -0.3880310E-01 5.441963  
1 1 1 -13 -1  11 o 135.983 4.0678 188.035 11.058  184.705 15.369  191.608 15.923  134.756 5.7027 137.210 5.8024 -2.454071      8.135571  
1 1 1 -13 -1  12 o 44.894  1.3932 20.150  1.2482  20.891  1.8385  19.517  1.7001  45.655  2.0135 44.133  1.9261 1.522381       2.786434  
1 1 1 -13 -1  13 o 66.774  1.9979 44.802  2.6682  44.784  3.7788  44.820  3.7681  66.761  2.8301 66.788  2.8209 -0.2770996E-01 3.995871  
1 1 1 -13 -1  14 o 67.707  2.0288 46.042  2.7466  45.243  3.8305  46.888  3.9404  67.104  2.8541 68.310  2.8842 -1.205826      4.057676  
1 1 1 -13 -1  15 o 48.513  1.5000 23.490  1.4505  22.242  1.9559  25.017  2.1623  47.091  2.0767 49.936  2.1650 -2.845158      3.000036  
1 1 1 -13 -1  16 o 130.909 3.9566 176.153 10.358  174.530 14.520  177.835 14.780  130.310 5.5713 131.508 5.6194 -1.197296      7.913119  
1 1 1 -13 -1  17 o 43.130  2.0071 18.779  1.7296  17.983  2.4607  19.556  2.4316  42.216  2.9144 44.044  2.7605 -1.828213      4.014228  
1 1 1 -13 -1  18 o 36.441  1.7150 0.0000  0.0000  ?       ?       13.333  1.2499  ?       ?      36.441  1.7150 ?              ?         
1 1 1 -13 -1  19 o 51.861  1.6114 27.080  1.6690  25.840  2.2859  28.495  2.4424  50.598  2.2589 53.125  2.2988 -2.527569      3.222873  
1 1 1 -13 -1  20 o 51.999  2.0728 27.448  1.9695  27.979  3.6225  27.225  2.3466  52.141  3.4737 51.857  2.2625 0.2831078      4.145607  
1 1 1 -13 -1  21 o 67.792  2.9945 48.426  4.0593  48.020  5.6749  48.851  5.8089  67.528  4.2019 68.056  4.2677 -0.5276871     5.989096  
1 1 1 -13 -1  22 o 44.454  1.9954 0.0000  0.0000  ?       ?       20.067  1.7740  ?       ?      44.454  1.9954 ?              ?         
1 1 1 -13 -1  23 o 13.031  1.7086 1.7219  0.4453  1.7219  0.4453  ?       ?       13.031  1.7086 ?       ?      ?              ?         
1 1 1 -13 -1  24 o 22.256  1.0566 4.9778  0.4681  4.4613  0.6289  5.6196  0.7011  20.972  1.4994 23.539  1.4891 -2.567831      2.113231  
1 1 1 -13 -1  25 o 4.5208  1.4640 -0.2914 0.3029  -0.0983 0.3929  -0.5743 0.4755  4.7695  2.1052 4.2721  2.0351 0.4974284      2.928088  
1 1 1 -13 -1  26 o 23.574  1.0484 5.6403  0.4930  5.3518  0.6685  5.9844  0.7301  22.923  1.4580 24.225  1.5068 -1.302078      2.096721  
1 1 1 -13 -1  27 o 23.167  1.1736 4.9817  0.5161  7.8067  0.9108  3.6457  0.6263  27.526  1.6544 18.807  1.6652 8.719349       2.347292  
1 1 1 -13 -1  28 o 21.650  2.2303 0.0000  0.0000  ?       ?       5.0440  0.9657  ?       ?      21.650  2.2303 ?              ?         
1 1 1 -13 -1  29 o 20.310  1.1359 4.1734  0.4541  5.2718  0.7185  3.4432  0.5858  22.469  1.5990 18.151  1.6138 4.317554       2.271773  
1 1 1 -13 -1  30 o 12.261  1.9383 1.6528  0.4753  1.6528  0.4753  ?       ?       12.261  1.9383 ?       ?      ?              ?         
1 1 1 -13 -1  31 o 8.1185  1.9036 0.6976  0.3486  0.4568  0.4228  1.2086  0.6160  6.5612  2.4296 9.6758  2.9311 -3.114584      3.807137  
1 1 1 -13 -1  32 o 4.3114  2.0547 0.0000  0.0000  ?       ?       -0.4291 0.4851  ?       ?      4.3114  2.0547 ?              ?         
1 1 1 -13 -1  33 o 6.2646  2.5783 0.3749  0.5201  0.3749  0.5201  ?       ?       6.2646  2.5783 ?       ?      ?              ?         
1 1 1 -13 -1  35 o 3.1517  1.1113 -0.6480 0.2510  -0.4488 0.2864  -1.3086 0.5215  2.9579  1.4470 3.3454  1.6872 -0.3875012     2.222696  
1 1 1 -13 0   1  o 51.730  1.8876 26.788  1.8415  26.979  3.1933  26.693  2.2541  51.844  3.0797 51.616  2.1835 0.2276611      3.775201  
1 1 1 -13 0   2  o 51.363  2.2093 26.330  2.2579  27.907  3.4038  25.091  3.0174  52.722  3.2281 50.004  3.0171 2.717907       4.418554  
1 1 1 -13 0   3  o 174.054 7.5268 315.663 26.193  310.854 36.483  320.778 37.628  172.743 10.560 175.366 10.729 -2.622482      15.05366  
1 1 1 -13 0   4  o 93.390  2.7663 87.711  5.1667  87.357  7.2792  88.070  7.3349  93.201  3.9051 93.579  3.9191 -0.3778076     5.532524  
1 1 1 -13 0   5  o 113.869 3.3778 130.759 7.6923  130.217 10.831  131.312 10.927  113.633 4.7658 114.105 4.7880 -0.4723206     6.755540  
1 1 1 -13 0   6  o 64.690  1.9360 41.670  2.4921  39.197  3.3275  44.830  3.7610  62.524  2.6610 66.855  2.8128 -4.331192      3.872025  
1 1 1 -13 0   7  o 87.497  2.5971 76.905  4.5423  78.474  6.5570  75.458  6.2985  88.350  3.7108 86.645  3.6346 1.705048       5.194291  
1 1 1 -13 0   8  o 134.427 5.7290 185.461 15.397  182.576 21.420  188.546 22.146  133.377 8.0299 135.477 8.1734 -2.100525      11.45795  
1 1 1 -13 0   9  o 101.253 4.2830 104.028 8.6636  101.252 11.916  107.141 12.618  99.845  5.9673 102.660 6.1456 -2.814865      8.566059  
1 1 1 -13 0   10 o 82.013  2.4373 67.643  3.9978  67.637  5.6633  67.648  5.6442  82.009  3.4529 82.017  3.4409 -0.8094788E-02 4.874612  
1 1 1 -13 0   11 o 49.605  1.5469 24.662  1.5343  23.835  2.1540  25.514  2.1859  48.760  2.2087 50.450  2.1664 -1.689842      3.093822  
1 1 1 -13 0   12 o 170.491 5.1506 299.056 17.562  301.152 25.010  297.018 24.665  171.063 7.3103 169.919 7.2578 1.143723       10.30125  
1 1 1 -13 0   13 o 107.815 3.2232 117.651 6.9496  116.342 9.7474  119.005 9.9112  107.208 4.5460 108.421 4.5707 -1.213081      6.446497  
1 1 1 -13 0   14 o 42.502  1.3519 17.596  1.1283  15.595  1.4382  20.799  1.8194  39.452  1.8227 45.553  1.9970 -6.101295      2.703772  
1 1 1 -13 0   15 o 176.027 5.3601 321.497 18.869  319.366 26.519  323.683 26.855  175.456 7.5571 176.599 7.6034 -1.142944      10.72014  
1 1 1 -13 0   16 f 15.209  1.2663 2.3144  0.3843  2.2475  0.5234  2.3926  0.5662  14.972  1.7480 15.445  1.8328 -0.4734812     2.532664  
1 1 1 -13 0   17 o 44.170  2.0514 19.705  1.8096  19.137  2.6059  20.234  2.5148  43.542  2.9924 44.798  2.8067 -1.255852      4.102701  
1 1 1 -13 0   18 o 52.916  1.6418 28.203  1.7374  28.174  2.4680  28.231  2.4463  52.887  2.3333 52.944  2.3103 -0.5698395E-01 3.283575  
1 1 1 -13 0   19 o 58.372  1.7935 34.251  2.0848  32.242  2.7950  36.771  3.1301  56.471  2.4748 60.273  2.5966 -3.802582      3.587025  
1 1 1 -13 0   20 o 24.253  1.5415 5.9156  0.7477  5.9156  0.7477  ?       ?       24.253  1.5415 ?       ?      ?              ?         
1 1 1 -13 0   21 o 47.986  2.1217 23.647  2.0361  23.929  2.8770  23.365  2.8818  48.281  2.9794 47.690  3.0214 0.5906296      4.243327  
1 1 1 -13 0   22 o 27.661  1.1364 7.7235  0.6282  7.8375  0.9091  7.6194  0.8690  27.852  1.6320 27.470  1.5818 0.3817253      2.272745  
1 1 1 -13 0   23 o 38.041  1.2948 14.412  0.9740  12.793  1.2670  16.750  1.5230  35.497  1.7846 40.585  1.8763 -5.087879      2.589521  
1 1 1 -13 0   24 o 45.563  1.4768 21.313  1.3434  21.792  1.9679  20.895  1.8384  46.013  2.1384 45.114  2.0375 0.8985825      2.953686  
1 1 1 -13 0   25 o 27.944  1.1331 7.9631  0.6324  7.4642  0.8920  8.4673  0.8968  27.048  1.6489 28.840  1.5547 -1.791948      2.266273  
1 1 1 -13 0   26 o 4.6228  2.1052 -0.2444 0.4305  -0.2444 0.4305  ?       ?       4.6228  2.1052 ?       ?      ?              ?         
1 1 1 -13 0   27 o 19.391  1.6516 0.0000  0.0000  ?       ?       3.8762  0.6405  ?       ?      19.391  1.6516 ?              ?         
1 1 1 -13 0   28 o 17.881  1.4415 3.2663  0.4797  3.0413  0.5732  3.7919  0.8762  17.070  1.6790 18.692  2.3436 -1.622461      2.882993  
1 1 1 -13 0   29 o 10.623  2.2502 1.2679  0.4635  1.2679  0.4635  ?       ?       10.623  2.2502 ?       ?      ?              ?         
1 1 1 -13 0   30 o 3.2460  1.6363 -1.3894 0.4875  -1.3894 0.4875  ?       ?       3.2460  1.6363 ?       ?      ?              ?         
1 1 1 -13 0   31 o 7.5545  1.9263 0.6277  0.3613  0.4769  0.4495  0.9028  0.6070  6.6741  2.4984 8.4350  2.9328 -1.760895      3.852662  
1 1 1 -13 0   33 o 3.3769  1.6992 0.0000  0.0000  ?       ?       -1.2897 0.5096  ?       ?      3.3769  1.6992 ?              ?         
1 1 1 -13 0   34 o 4.3656  2.0818 0.0000  0.0000  ?       ?       -0.3779 0.5000  ?       ?      4.3656  2.0818 ?              ?         
1 1 1 -13 1   1  o 49.083  2.0889 0.0000  0.0000  ?       ?       24.131  2.0506  ?       ?      49.083  2.0889 ?              ?         
1 1 1 -13 1   2  o 172.802 5.1727 303.766 17.846  293.749 24.385  315.317 26.187  169.802 7.1805 175.802 7.4477 -6.000305      10.34546  
1 1 1 -13 1   3  o 129.978 5.5222 171.510 14.282  162.083 19.072  183.544 21.549  126.024 7.5670 133.932 8.0448 -7.908234      11.04440  
1 1 1 -13 1   5  o 108.461 3.2149 118.471 6.9720  120.095 9.9996  116.935 9.7259  109.178 4.5795 107.743 4.5135 1.434708       6.429859  
1 1 1 -13 1   6  o 228.542 6.9337 540.639 31.693  539.671 44.750  541.612 44.891  228.342 9.7990 228.742 9.8125 -0.3996887     13.86740  
1 1 1 -13 1   7  o 150.661 4.4963 230.409 13.548  231.600 19.280  229.247 19.041  151.037 6.3824 150.285 6.3350 0.7524719      8.992636  
1 1 1 -13 1   8  o 130.303 3.9117 171.778 10.191  173.490 14.619  170.159 14.215  130.920 5.5832 129.686 5.4804 1.234497       7.823498  
1 1 1 -13 1   9  o 63.870  2.7035 40.709  3.4307  38.298  4.5487  43.889  5.2247  61.709  3.6856 66.032  3.9562 -4.322372      5.406963  
1 1 1 -13 1   10 o 123.924 3.6907 155.483 9.1462  153.980 12.812  157.044 13.061  123.321 5.1946 124.527 5.2442 -1.205948      7.381388  
1 1 1 -13 1   11 f 42.302  1.3369 17.925  1.1310  17.718  1.5887  18.136  1.6105  42.056  1.8888 42.548  1.8925 -0.4928131     2.673769  
1 1 1 -13 1   12 o 175.251 5.2970 316.359 18.564  319.137 26.490  313.677 26.023  175.982 7.5263 174.519 7.4556 1.463577       10.59394  
1 1 1 -13 1   13 o 166.023 5.0197 283.619 16.661  288.594 23.971  278.969 23.174  167.390 7.1602 164.657 7.0371 2.733109       10.03935  
1 1 1 -13 1   14 o 76.651  2.3120 59.078  3.5429  57.631  4.9219  60.634  5.1037  75.681  3.2518 77.622  3.2875 -1.941284      4.624061  
1 1 1 -13 1   15 o 68.766  2.0673 47.503  2.8410  48.584  4.1157  46.520  3.9267  69.507  2.9606 68.024  2.8862 1.483360       4.134683  
1 1 1 -13 1   16 o 43.634  1.3984 19.049  1.2185  18.088  1.6687  20.147  1.7836  42.459  1.9650 44.809  1.9902 -2.350170      2.796798  
1 1 1 -13 1   17 o 44.578  2.1028 20.088  1.8715  19.008  2.6713  21.130  2.6229  43.384  3.0786 45.772  2.8651 -2.387398      4.205566  
1 1 1 -13 1   18 o 64.986  1.9766 42.672  2.5689  42.743  3.6545  42.603  3.6119  65.036  2.8096 64.936  2.7811 0.1003952      3.953239  
1 1 1 -13 1   19 o 33.259  1.1920 11.058  0.7899  11.783  1.1817  10.474  1.0619  34.234  1.7259 32.284  1.6447 1.949951       2.384077  
1 1 1 -13 1   20 o 33.882  1.2278 11.338  0.8238  9.8193  1.0802  13.450  1.2737  31.223  1.7298 36.541  1.7429 -5.317768      2.455600  
1 1 1 -13 1   21 o 43.190  1.9549 18.999  1.6849  20.476  2.4841  17.741  2.2929  44.733  2.7766 41.647  2.7528 3.086452       3.909874  
1 1 1 -13 1   22 o 36.146  1.5524 13.501  1.1054  15.413  1.5209  11.360  1.6095  38.969  1.9514 33.324  2.4150 5.645267       3.104844  
1 1 1 -13 1   23 o 59.737  1.8753 36.100  2.2058  32.630  2.8334  41.437  3.5141  56.269  2.5178 63.205  2.7799 -6.936214      3.750604  
1 1 1 -13 1   24 o 17.291  1.2459 3.0679  0.4236  3.7736  0.6076  2.4006  0.5909  19.271  1.5766 15.310  1.9296 3.960747       2.491770  
1 1 1 -13 1   25 o 33.079  1.2329 11.141  0.8113  11.738  1.2237  10.672  1.0838  33.838  1.8081 32.321  1.6766 1.517696       2.465816  
1 1 1 -13 1   26 o 14.250  1.4182 2.0291  0.3830  1.4854  0.4898  2.8851  0.6145  11.771  2.1613 16.728  1.8368 -4.956475      2.836372  
1 1 1 -13 1   27 o 21.958  1.1702 4.9835  0.5131  4.7801  0.7353  5.1765  0.7163  21.497  1.7103 22.418  1.5975 -0.9212685     2.340308  
1 1 1 -13 1   28 o 5.5255  1.6567 -0.1882 0.3552  -0.7193 0.4814  0.4468  0.5264  4.0069  1.9399 7.0441  2.6860 -3.037247      3.313323  
1 1 1 -13 1   30 o 3.8672  1.9214 0.0000  0.0000  ?       ?       -1.1867 0.5737  ?       ?      3.8672  1.9214 ?              ?         
1 1 1 -13 1   31 o 9.3538  1.6714 1.1335  0.4041  1.8346  0.5176  0.0382  0.6469  12.757  2.0286 5.9510  2.6568 6.805561       3.342715  
1 1 1 -13 1   32 o 8.6450  1.0065 1.0635  0.2720  2.0554  0.3213  -1.4437 0.5109  14.010  1.1468 3.2802  1.6544 10.72972       2.013005  
1 1 1 -13 1   33 o 5.1654  1.9286 0.2725  0.2675  0.2725  0.2675  ?       ?       5.1654  1.9286 ?       ?      ?              ?         
1 1 1 -13 1   34 o 8.2391  1.1685 1.0231  0.2788  1.7100  0.3285  -0.7447 0.5271  12.544  1.3096 3.9339  1.9357 8.610250       2.337039  
1 1 1 -13 2   1  o 80.701  2.9919 62.837  4.3024  71.562  8.4793  59.812  4.9929  84.209  5.0347 77.192  3.2341 7.017204       5.983886  
1 1 1 -13 2   2  o 32.003  1.0667 10.105  0.6771  9.1582  0.8902  11.404  1.0430  30.251  1.4713 33.756  1.5449 -3.505072      2.133430  
1 1 1 -13 2   3  o 91.625  3.8646 84.685  7.0729  87.294  10.319  82.373  9.7137  92.939  5.5514 90.311  5.3779 2.628639       7.729154  
1 1 1 -13 2   4  o 140.668 8.4683 202.745 23.824  202.745 23.824  ?       ?       140.668 8.4683 ?       ?      ?              ?         
1 1 1 -13 2   5  o 36.496  1.6785 0.0000  0.0000  ?       ?       13.333  1.2252  ?       ?      36.496  1.6785 ?              ?         
1 1 1 -13 2   6  o 173.927 5.2044 308.318 18.102  310.748 25.788  305.958 25.416  174.591 7.3854 173.263 7.3347 1.328156       10.40872  
1 1 1 -13 2   7  o 29.938  1.0884 8.3535  0.6233  11.190  1.0958  6.9971  0.7578  33.435  1.6387 26.442  1.4329 6.992794       2.176803  
1 1 1 -13 2   8  o 98.868  2.9380 98.023  5.7923  103.045 8.5997  93.852  7.8364  101.162 4.2505 96.573  4.0572 4.588341       5.876019  
1 1 1 -13 2   9  o 42.016  1.8538 17.424  1.5370  16.111  1.9887  19.371  2.4220  40.088  2.4804 43.944  2.7558 -3.855343      3.707665  
1 1 1 -13 2   10 o 82.138  2.4496 67.770  4.0214  66.146  5.5635  69.546  5.8195  81.113  3.4294 83.163  3.4989 -2.049637      4.899293  
1 1 1 -13 2   11 o 104.167 3.1063 109.550 6.4713  108.755 9.1158  110.358 9.1881  103.786 4.3916 104.548 4.3942 -0.7618866     6.212515  
1 1 1 -13 2   12 o 149.500 4.4938 228.343 13.437  228.226 19.000  228.461 19.004  149.462 6.3562 149.539 6.3543 -0.7772827E-01 8.987673  
1 1 1 -13 2   13 o 165.856 5.0138 283.060 16.627  279.187 23.197  287.152 23.845  164.722 7.0413 166.990 7.1396 -2.267212      10.02761  
1 1 1 -13 2   14 o 44.159  1.4133 19.549  1.2478  19.373  1.7816  19.720  1.7482  43.962  2.0264 44.356  1.9707 -0.3947716     2.826610  
1 1 1 -13 2   15 o 40.858  1.3630 16.576  1.1030  17.831  1.7046  15.671  1.4467  42.171  2.0211 39.544  1.8292 2.626537       2.725947  
1 1 1 -13 2   16 o 67.218  2.0422 45.329  2.7385  43.096  3.7141  47.990  4.0537  65.419  2.8387 69.017  2.9368 -3.597893      4.084459  
1 1 1 -13 2   17 o 18.718  2.1965 3.1984  0.7589  4.4639  1.4530  2.7237  0.8899  20.996  3.4602 16.440  2.7064 4.555693       4.392922  
1 1 1 -13 2   18 o 66.393  2.0231 44.410  2.6793  42.378  3.6323  46.837  3.9682  64.747  2.8050 68.039  2.9161 -3.291664      4.046193  
1 1 1 -13 2   19 o 23.712  1.6300 5.6499  0.7730  5.6499  0.7730  ?       ?       23.712  1.6300 ?       ?      ?              ?         
1 1 1 -13 2   20 o 47.097  1.5099 22.121  1.4060  24.459  2.1960  20.496  1.8304  49.152  2.2339 45.042  2.0319 4.109703       3.019751  
1 1 1 -13 2   21 o 50.631  2.2476 26.434  2.2745  26.325  3.1586  26.551  3.2780  50.549  3.1243 50.713  3.2319 -0.1642303     4.495118  
1 1 1 -13 2   22 o 40.986  1.7177 17.092  1.3264  16.876  1.6201  17.531  2.3098  40.754  1.9877 41.218  2.8020 -0.4632339     3.435400  
1 1 1 -13 2   23 o 39.865  1.3612 16.164  1.0844  15.268  1.5101  17.118  1.5582  38.716  1.9502 41.014  1.8996 -2.297401      2.722457  
1 1 1 -13 2   24 o 55.388  1.7814 31.952  1.9723  32.049  2.8387  31.862  2.7423  55.432  2.5605 55.343  2.4775 0.8917999E-01  3.562887  
1 1 1 -13 2   25 o 35.709  1.7918 0.0000  0.0000  ?       ?       13.078  1.2797  ?       ?      35.709  1.7918 ?              ?         
1 1 1 -13 2   26 o 11.085  2.3215 1.3352  0.4981  1.3352  0.4981  ?       ?       11.085  2.3215 ?       ?      ?              ?         
1 1 1 -13 2   27 o 15.136  1.6520 2.4791  0.3739  2.4825  0.4155  2.4647  0.8576  15.586  1.3329 14.687  3.0232 0.8991547      3.304033  
1 1 1 -13 2   28 o 19.220  1.0555 3.7888  0.3688  3.7355  0.4375  3.9198  0.6854  19.127  1.1437 19.314  1.7744 -0.1874790     2.111076  
1 1 1 -13 2   29 o 15.592  1.0647 2.4892  0.3320  2.4892  0.3320  ?       ?       15.592  1.0647 ?       ?      ?              ?         
1 1 1 -13 2   30 o 7.4871  2.7524 0.0000  0.0000  ?       ?       0.6565  0.5412  ?       ?      7.4871  2.7524 ?              ?         
1 1 1 -13 2   31 o 6.8677  2.6466 0.5195  0.5151  0.5195  0.5151  ?       ?       6.8677  2.6466 ?       ?      ?              ?         
1 1 1 -13 2   32 o 8.5786  1.2024 1.0942  0.2839  1.7883  0.3351  -0.6710 0.5344  12.979  1.2911 4.1783  2.0288 8.800566       2.404738  
1 1 1 -13 2   33 o 2.9773  1.4579 -0.4826 0.2926  -0.4826 0.2926  ?       ?       2.9773  1.4579 ?       ?      ?              ?         
1 1 1 -13 2   34 o 4.8310  1.6649 -0.2898 0.2845  -0.3747 0.3018  0.3868  0.8520  3.1938  1.5445 6.4682  2.9499 -3.274428      3.329761  
1 1 1 -13 3   1  o 70.595  2.1005 49.847  2.9586  52.005  4.3686  48.018  4.0213  71.998  3.0338 69.193  2.9058 2.805351       4.200960  
1 1 1 -13 3   2  o 150.031 4.4662 228.146 13.401  228.167 18.962  228.126 18.943  150.036 6.3192 150.025 6.3132 0.1173401E-01  8.932423  
1 1 1 -13 3   3  o 193.330 8.3979 391.190 32.460  385.563 45.204  397.180 46.640  191.969 11.774 194.690 11.978 -2.720169      16.79574  
1 1 1 -13 3   4  o 84.307  5.0527 71.683  8.5197  71.683  8.5197  ?       ?       84.307  5.0527 ?       ?      ?              ?         
1 1 1 -13 3   5  o 104.742 3.1064 110.398 6.5059  111.829 9.3272  109.043 9.0792  105.398 4.4247 104.087 4.3614 1.311600       6.212872  
1 1 1 -13 3   6  o 121.330 3.6035 148.464 8.7400  151.406 12.602  145.737 12.132  122.477 5.1447 120.183 5.0471 2.293907       7.207036  
1 1 1 -13 3   7  o 87.532  2.6019 76.656  4.5392  80.954  6.7675  73.142  6.1200  89.741  3.7705 85.323  3.5864 4.418846       5.203763  
1 1 1 -13 3   8  o 75.774  2.2656 57.403  3.4212  60.349  5.1024  54.997  4.6113  77.524  3.2908 74.023  3.1148 3.501587       4.531158  
1 1 1 -13 3   9  o 84.333  3.5580 71.792  5.9968  73.643  8.6810  70.102  8.2938  85.362  5.0848 83.303  4.9781 2.059769       7.115925  
1 1 1 -13 3   10 o 151.756 4.5456 234.647 13.797  234.036 19.473  235.262 19.550  151.559 6.4241 151.952 6.4329 -0.3928375     9.091296  
1 1 1 -13 3   11 f 134.300 4.0331 183.308 10.832  183.924 15.420  182.707 15.220  134.512 5.7319 134.088 5.6753 0.4243164      8.066202  
1 1 1 -13 3   12 o 110.293 3.2871 122.901 7.2430  126.406 10.541  119.767 9.9692  111.762 4.7158 108.824 4.5804 2.938034       6.574131  
1 1 1 -13 3   13 o 99.844  2.9870 100.737 5.9646  100.742 8.4638  100.732 8.4068  99.843  4.2386 99.845  4.2099 -0.2388000E-02 5.974019  
1 1 1 -13 3   14 o 114.312 3.4157 132.196 7.7973  136.848 11.412  128.122 10.679  116.169 4.9118 112.455 4.7479 3.713608       6.831466  
1 1 1 -13 3   15 o 99.590  2.9752 100.357 5.9254  101.043 8.4480  99.693  8.3132  99.919  4.2274 99.261  4.1875 0.6584167      5.950344  
1 1 1 -13 3   16 o 27.270  1.6561 0.0000  0.0000  ?       ?       7.4547  0.9032  ?       ?      27.270  1.6561 ?              ?         
1 1 1 -13 3   17 o 50.669  2.2948 25.656  2.2935  27.786  3.6071  24.212  2.9714  52.377  3.4435 48.962  3.0344 3.415035       4.589667  
1 1 1 -13 3   18 o 30.485  1.1919 9.3073  0.7251  9.7008  1.0683  8.9710  0.9874  31.079  1.7188 29.892  1.6517 1.186914       2.383729  
1 1 1 -13 3   19 o 68.528  2.1033 47.757  2.8827  47.432  4.0758  48.083  4.0778  68.291  2.9841 68.765  2.9650 -0.4741974     4.206695  
1 1 1 -13 3   20 o 30.244  1.6629 0.0000  0.0000  ?       ?       9.2133  1.0058  ?       ?      30.244  1.6629 ?              ?         
1 1 1 -13 3   21 o 31.249  1.6086 9.8484  0.9896  9.4878  1.2804  10.383  1.5595  30.585  2.0932 31.914  2.4433 -1.329540      3.217290  
1 1 1 -13 3   22 o 36.212  1.5956 13.651  1.1325  15.356  1.5273  11.569  1.6878  38.865  1.9649 33.560  2.5146 5.305115       3.191289  
1 1 1 -13 3   23 o 21.103  1.2117 4.5133  0.5106  4.1675  0.7082  4.8877  0.7368  20.256  1.7481 21.950  1.6784 -1.693865      2.423413  
1 1 1 -13 3   24 o 27.802  1.0707 7.9032  0.5894  9.1136  0.8300  6.6720  0.8371  30.000  1.3833 25.605  1.6345 4.394506       2.141304  
1 1 1 -13 3   25 o 31.710  1.1031 10.259  0.6942  10.319  0.9282  10.184  1.0459  31.854  1.4570 31.567  1.6566 0.2861862      2.206163  
1 1 1 -13 3   26 o 11.016  1.2361 1.2316  0.2723  1.2316  0.2723  ?       ?       11.016  1.2361 ?       ?      ?              ?         
1 1 1 -13 3   27 o 11.248  1.8608 1.6308  0.3298  1.7515  0.3574  0.9383  0.8560  13.075  1.3667 9.4202  3.4616 3.654808       3.721688  
1 1 1 -13 3   28 o 25.126  1.1038 6.5723  0.5405  8.5731  0.7891  4.8044  0.7418  28.846  1.3678 21.405  1.7327 7.441442       2.207537  
1 1 1 -13 3   29 o 7.2058  1.2493 0.7282  0.2420  1.0514  0.2665  -0.7914 0.5779  10.044  1.3267 4.3678  2.1173 5.676134       2.498574  
1 1 1 -13 3   30 o 21.695  1.4094 5.4405  0.4968  5.6490  0.5685  4.7673  1.0214  23.289  1.2206 20.100  2.5407 3.188540       2.818705  
1 1 1 -13 3   31 o 5.7708  1.2831 0.2912  0.2555  0.7284  0.2856  -1.4616 0.5718  7.9659  1.8299 3.5758  1.7992 4.390066       2.566299  
1 1 1 -13 3   32 o 15.350  1.1446 2.2577  0.3106  1.9213  0.3541  3.3787  0.6464  13.427  1.3188 17.274  1.8711 -3.847221      2.289178  
1 1 1 -13 3   34 o 10.829  1.6534 1.2915  0.3085  1.0311  0.3516  2.1614  0.6427  9.1510  1.9775 12.507  2.6504 -3.355481      3.306784  
1 1 1 -13 4   1  o 88.680  2.6295 79.002  4.6630  78.086  6.5286  79.955  6.6624  88.158  3.7028 89.203  3.7344 -1.045128      5.258958  
1 1 1 -13 4   2  o 196.025 5.8852 392.705 23.050  403.508 33.496  382.987 31.769  198.521 8.4365 193.528 8.2078 4.993378       11.77036  
1 1 1 -13 4   3  f 34.565  1.7124 11.718  1.1516  13.030  1.8992  10.956  1.4482  36.055  2.6337 33.074  2.1893 2.981354       3.424824  
1 1 1 -13 4   4  o 170.578 6.3531 294.736 20.001  309.402 36.386  288.385 23.943  172.744 10.532 168.411 7.1085 4.332825       12.70628  
1 1 1 -13 4   5  o 91.138  2.7067 83.337  4.9268  86.003  7.1983  80.988  6.7575  92.499  3.8910 89.776  3.7635 2.722969       5.413332  
1 1 1 -13 4   6  o 151.219 4.5177 231.932 13.662  234.634 19.510  229.332 19.136  152.074 6.4146 150.363 6.3633 1.710739       9.035478  
1 1 1 -13 4   7  o 16.464  1.7202 0.0000  0.0000  ?       ?       2.7136  0.5664  ?       ?      16.464  1.7202 ?              ?         
1 1 1 -13 4   8  o 43.716  1.6810 18.855  1.3756  19.992  2.4502  18.332  1.6623  44.648  2.7439 42.785  1.9427 1.862915       3.362013  
1 1 1 -13 4   9  o 41.603  1.8619 17.057  1.5255  15.748  1.9637  19.048  2.4228  39.633  2.4774 43.574  2.7801 -3.940315      3.723739  
1 1 1 -13 4   10 o 169.555 5.1195 294.458 17.357  297.439 24.871  291.628 24.233  170.358 7.2996 168.752 7.1802 1.605804       10.23907  
1 1 1 -13 4   11 o 152.632 4.5860 237.682 13.986  244.315 20.330  231.724 19.270  154.606 6.5747 150.658 6.3952 3.948807       9.171999  
1 1 1 -13 4   12 o 83.303  2.4898 69.653  4.1378  72.760  6.1156  67.030  5.6194  84.999  3.5975 81.607  3.4429 3.391159       4.979511  
1 1 1 -13 4   13 o 48.833  1.5620 23.865  1.5203  24.511  2.2582  23.328  2.0560  49.432  2.2842 48.234  2.1313 1.198162       3.124091  
1 1 1 -13 4   14 o 91.237  2.7284 83.848  4.9731  86.224  7.2425  81.729  6.8406  92.447  3.9171 90.028  3.7992 2.418602       5.456892  
1 1 1 -13 4   15 o 40.600  1.3654 16.416  1.1045  15.277  1.4845  17.828  1.6530  39.035  1.9015 42.164  1.9601 -3.129475      2.730874  
1 1 1 -13 4   16 o 112.818 4.2396 131.328 8.9576  132.313 15.692  130.852 10.910  112.478 6.9756 113.159 4.8206 -0.6805725     8.479180  
1 1 1 -13 4   17 o 15.290  2.7480 2.5608  0.7803  1.8524  1.6184  2.7753  0.8907  13.988  4.7959 16.591  2.6842 -2.603321      5.495940  
1 1 1 -13 4   18 o 25.754  1.1954 6.6515  0.6151  6.2915  0.8508  7.0458  0.8905  25.025  1.6999 26.484  1.6811 -1.458971      2.390825  
1 1 1 -13 4   19 o 24.652  1.7071 0.0000  0.0000  ?       ?       6.1134  0.8416  ?       ?      24.652  1.7071 ?              ?         
1 1 1 -13 4   20 o 48.865  1.5808 24.183  1.5441  23.209  2.1463  25.227  2.2232  47.844  2.2430 49.886  2.2283 -2.041679      3.161673  
1 1 1 -13 4   21 o 47.260  2.1498 23.056  2.0300  23.026  2.8084  23.090  2.9375  47.261  2.9712 47.260  3.1078 0.3700256E-03  4.299593  
1 1 1 -13 4   22 o 30.984  1.4491 10.377  0.8322  11.828  1.0498  7.9226  1.3651  34.207  1.5344 27.762  2.4586 6.445124       2.898126  
1 1 1 -13 4   23 o 46.020  1.4576 21.698  1.3412  22.147  1.8909  21.245  1.9027  46.514  2.0326 45.527  2.0896 0.9871483      2.915127  
1 1 1 -13 4   24 o 41.331  1.3390 17.305  1.1006  19.438  1.6665  15.656  1.4657  43.555  1.9131 39.107  1.8739 4.448109       2.677949  
1 1 1 -13 4   25 o 19.309  1.1141 3.7654  0.4303  3.7654  0.4303  ?       ?       19.309  1.1141 ?       ?      ?              ?         
1 1 1 -13 4   26 o 16.682  1.1748 2.9021  0.3469  2.9540  0.4080  2.7666  0.6594  17.064  1.1954 16.299  2.0228 0.7653179      2.349600  
1 1 1 -13 4   27 o 7.2403  1.9023 0.4600  0.2809  0.4568  0.3010  0.4817  0.7827  6.5575  2.0618 7.9232  3.1975 -1.365719      3.804631  
1 1 1 -13 4   28 o 21.148  1.0726 4.8234  0.4325  5.5003  0.5624  3.8438  0.6765  23.175  1.2134 19.121  1.7690 4.053570       2.145215  
1 1 1 -13 4   29 o 32.391  1.1888 10.960  0.7601  13.519  1.1883  9.1887  0.9888  35.519  1.6728 29.263  1.6894 6.255268       2.377506  
1 1 1 -13 4   30 o 12.853  1.9427 2.1927  0.5234  3.2255  0.7086  0.9528  0.7764  16.995  2.0847 8.7108  3.2788 8.284403       3.885435  
1 1 1 -13 4   31 o 10.282  1.4249 1.6735  0.3114  2.2943  0.3672  0.0852  0.5874  14.768  1.2433 5.7964  2.5643 8.971810       2.849827  
1 1 1 -13 4   32 o 10.484  1.5485 1.2002  0.3247  1.2002  0.3247  ?       ?       10.484  1.5485 ?       ?      ?              ?         
1 1 1 -13 4   33 o 9.3460  1.5278 1.3097  0.3078  1.6623  0.3610  0.3701  0.5893  12.357  1.4606 6.3354  2.6840 6.021244       3.055648  
1 1 1 -13 4   34 o 4.8556  2.3864 0.0000  0.0000  ?       ?       -0.7977 0.7971  ?       ?      4.8556  2.3864 ?              ?         
1 1 1 -13 5   1  o 57.454  1.7479 33.080  2.0084  32.699  2.8373  33.463  2.8432  57.121  2.4836 57.786  2.4601 -0.6650009     3.495746  
1 1 1 -13 5   2  o 50.390  1.5602 25.437  1.5722  25.169  2.2362  25.700  2.2107  50.126  2.2306 50.654  2.1822 -0.5275230     3.120492  
1 1 1 -13 5   3  o 98.143  4.1460 96.942  8.1044  102.623 12.142  92.377  10.884  100.691 6.0294 95.595  5.6925 5.096291       8.292041  
1 1 1 -13 5   4  o 43.681  1.3848 19.096  1.2089  19.336  1.7470  18.876  1.6747  43.944  1.9878 43.419  1.9285 0.5242615      2.769566  
1 1 1 -13 5   5  o 99.199  2.9448 98.981  5.8416  99.959  8.3486  98.044  8.1767  99.675  4.1879 98.722  4.1413 0.9529572      5.889680  
1 1 1 -13 5   6  o 60.136  1.8204 36.098  2.1820  38.029  3.2506  34.514  2.9439  61.590  2.6389 58.682  2.5084 2.908401       3.640809  
1 1 1 -13 5   7  o 31.290  1.1788 9.0273  0.7007  12.419  1.2553  7.4922  0.8445  35.219  1.7821 27.360  1.5434 7.859575       2.357532  
1 1 1 -13 5   8  o 118.484 5.0255 143.197 11.908  144.011 16.918  142.398 16.765  118.814 7.1196 118.155 7.0945 0.6592712      10.05094  
1 1 1 -13 5   9  o 125.177 3.7332 158.603 9.3462  158.412 13.211  158.796 13.224  125.101 5.2802 125.253 5.2788 -0.1519012     7.466392  
1 1 1 -13 5   10 o 116.128 3.4609 136.411 8.0377  135.393 11.293  137.456 11.443  115.693 4.8805 116.564 4.9083 -0.8704681     6.921762  
1 1 1 -13 5   11 f 22.958  1.6101 0.0000  0.0000  ?       ?       5.2779  0.7393  ?       ?      22.958  1.6101 ?              ?         
1 1 1 -13 5   12 o 31.236  1.2118 9.7742  0.7569  9.6981  1.0776  9.8483  1.0634  31.115  1.7316 31.356  1.6956 -0.2410355     2.423564  
1 1 1 -13 5   13 o 74.496  2.2503 55.758  3.3489  57.341  4.8773  54.346  4.6064  75.489  3.2305 73.504  3.1334 1.984497       4.500504  
1 1 1 -13 5   14 o 23.271  1.7548 0.0000  0.0000  ?       ?       5.4256  0.8167  ?       ?      23.271  1.7548 ?              ?         
1 1 1 -13 5   15 o 48.223  1.5622 23.330  1.5060  22.446  2.1012  24.263  2.1597  47.283  2.2219 49.162  2.1965 -1.878876      3.124352  
1 1 1 -13 5   16 o 57.008  2.5472 32.916  2.8996  33.014  4.2235  32.828  3.9879  57.068  3.7004 56.948  3.5014 0.1203270      5.094407  
1 1 1 -13 5   17 o 68.927  2.0868 47.889  2.8718  50.299  4.2142  45.800  3.9241  70.532  2.9874 67.322  2.9144 3.210533       4.173561  
1 1 1 -13 5   18 o 44.690  1.4203 20.124  1.2688  20.719  1.7848  19.517  1.8041  45.365  1.9672 44.016  2.0493 1.348286       2.840677  
1 1 1 -13 5   19 o 34.222  1.3840 11.775  0.9325  12.029  1.4595  11.600  1.2122  34.508  2.1147 33.935  1.7860 0.5726280      2.767995  
1 1 1 -13 5   20 o 69.560  3.1037 51.085  4.3165  52.215  6.1977  50.021  6.0154  70.291  4.4086 68.830  4.3697 1.460373       6.207315  
1 1 1 -13 5   21 o 53.366  1.6644 28.726  1.7629  31.928  2.7049  26.362  2.3245  55.888  2.4199 50.843  2.2859 5.045330       3.328884  
1 1 1 -13 5   22 o 51.696  1.6220 27.367  1.6761  28.597  2.4171  26.227  2.3261  52.817  2.2882 50.575  2.2996 2.242172       3.244094  
1 1 1 -13 5   23 o 25.914  1.0489 6.7977  0.5238  6.7669  0.6575  6.8513  0.8663  25.881  1.2703 25.946  1.6695 -0.6552887E-01 2.097792  
1 1 1 -13 5   24 o 25.234  1.1078 6.5607  0.5473  8.1196  0.7768  5.0242  0.7712  28.299  1.3725 22.169  1.7394 6.130028       2.215663  
1 1 1 -13 5   25 o 18.782  1.2066 3.9426  0.4030  4.5278  0.4954  2.7991  0.6926  21.152  1.1712 16.413  2.1099 4.739077       2.413170  
1 1 1 -13 5   26 f 11.449  1.4827 0.8178  0.2666  0.5032  0.2879  2.7137  0.7066  6.8586  1.9851 16.039  2.2029 -9.180784      2.965363  
1 1 1 -13 5   27 o 8.9661  1.6314 0.8603  0.2817  0.8603  0.2817  ?       ?       8.9661  1.6314 ?       ?      ?              ?         
1 1 1 -13 5   29 o 5.1410  1.5540 0.1268  0.2582  0.2270  0.2855  -0.3230 0.6049  5.1271  1.9715 5.1549  2.4028 -0.2774477E-01 3.108050  
1 1 1 -13 5   30 o 21.601  1.3865 4.9229  0.5788  6.3817  0.9867  4.1574  0.7148  23.774  2.0752 19.428  1.8395 4.345972       2.773080  
1 1 1 -13 5   31 o 13.907  2.5418 0.0000  0.0000  ?       ?       2.4052  0.6807  ?       ?      13.907  2.5418 ?              ?         
1 1 1 -13 5   32 o 6.5492  2.7758 0.4069  0.6308  0.4069  0.6308  ?       ?       6.5492  2.7758 ?       ?      ?              ?         
1 1 1 -13 5   33 o 12.276  2.7388 0.0000  0.0000  ?       ?       2.0811  0.6552  ?       ?      12.276  2.7388 ?              ?         
1 1 1 -13 6   1  o 171.895 5.1411 300.508 17.651  310.400 25.771  291.767 24.226  174.505 7.3842 169.284 7.1553 5.221100       10.28220  
1 1 1 -13 6   2  o 200.717 8.7812 424.036 35.220  435.261 51.102  413.881 48.609  203.110 12.580 198.323 12.255 4.787048       17.56234  
1 1 1 -13 6   3  o 123.699 5.2341 155.743 12.936  151.998 17.830  159.905 18.798  122.164 7.2976 125.235 7.5051 -3.071457      10.46812  
1 1 1 -13 6   4  o 173.273 5.1850 304.911 17.922  319.376 26.516  292.745 24.318  176.973 7.4916 169.572 7.1704 7.401276       10.37004  
1 1 1 -13 6   5  o 89.459  2.6625 80.381  4.7608  81.955  6.8784  78.934  6.5960  90.294  3.8089 88.624  3.7213 1.669624       5.325033  
1 1 1 -13 6   6  o 48.671  1.5285 23.462  1.4757  25.781  2.2692  21.763  1.9426  50.728  2.2366 46.614  2.0838 4.113853       3.056902  
1 1 1 -13 6   7  f 239.577 7.3236 597.501 35.075  608.988 50.534  586.823 48.723  241.708 10.454 237.446 10.260 4.262177       14.64725  
1 1 1 -13 6   8  o 93.504  3.9565 88.538  7.3965  90.118  10.625  87.052  10.303  94.305  5.6335 92.703  5.5568 1.601524       7.912914  
1 1 1 -13 6   9  o 117.304 4.2999 139.923 9.5038  140.058 16.458  139.856 11.641  117.013 7.0327 117.595 4.9495 -0.5819168     8.599774  
1 1 1 -13 6   10 o 31.887  1.1181 10.130  0.7098  11.610  1.0409  8.8446  0.9703  34.053  1.5284 29.720  1.6324 4.333485       2.236217  
1 1 1 -13 6   11 f 76.007  2.2719 57.828  3.4405  55.240  4.6306  61.019  5.1405  74.128  3.1234 77.885  3.3001 -3.757240      4.543796  
1 1 1 -13 6   12 o 117.470 3.5094 139.331 8.2127  132.900 11.045  147.285 12.283  114.499 4.8231 120.440 5.0990 -5.941772      7.018702  
1 1 1 -13 6   13 o 44.678  1.4103 19.935  1.2579  21.535  1.8418  18.536  1.7221  46.353  1.9867 43.003  2.0023 3.349743       2.820685  
1 1 1 -13 6   14 f 68.428  2.0526 47.008  2.8061  48.798  4.0866  45.410  3.8599  69.655  2.9334 67.201  2.8719 2.453362       4.105246  
1 1 1 -13 6   15 o 88.560  2.6504 79.408  4.6940  79.125  6.5935  79.699  6.6840  88.406  3.7291 88.715  3.7671 -0.3091278     5.300729  
1 1 1 -13 6   16 f 131.220 5.8539 184.865 15.362  184.028 21.598  185.722 21.856  130.955 8.2462 131.486 8.3111 -0.5307007     11.70787  
1 1 1 -13 6   18 o 38.906  1.3060 14.558  0.9926  18.786  1.6278  12.056  1.2525  43.198  1.8841 34.615  1.8092 8.583542       2.612047  
1 1 1 -13 6   19 o 27.145  1.1307 7.4549  0.5931  7.5697  0.7511  7.2649  0.9666  27.447  1.3683 26.842  1.8006 0.6051655      2.261481  
1 1 1 -13 6   20 o 42.972  2.0105 18.905  1.7207  18.556  2.3211  19.331  2.5640  42.576  2.7259 43.367  2.9561 -0.7912827     4.021058  
1 1 1 -13 6   21 o 23.758  1.2341 5.6804  0.5864  5.6804  0.5864  ?       ?       23.758  1.2341 ?       ?      ?              ?         
1 1 1 -13 6   22 f 28.870  1.1461 8.4981  0.6535  10.093  0.9294  6.9380  0.9192  31.599  1.4706 26.140  1.7583 5.459856       2.292174  
1 1 1 -13 6   23 o 19.951  1.0983 4.0221  0.3914  3.9955  0.4594  4.0923  0.7476  19.902  1.1541 20.001  1.8689 -0.9900665E-01 2.196515  
1 1 1 -13 6   24 o 18.514  1.1654 3.5735  0.3806  3.6603  0.4473  3.3458  0.7246  19.027  1.1755 18.001  2.0128 1.025488       2.330862  
1 1 1 -13 6   25 o 17.376  1.2270 3.3857  0.3745  3.8276  0.4545  2.4517  0.6609  19.436  1.1694 15.316  2.1575 4.119556       2.454002  
1 1 1 -13 6   26 f 5.9782  1.6455 0.2677  0.2950  0.4917  0.3103  -1.8443 0.9528  6.7932  2.0849 5.1632  2.5463 1.629955       3.290933  
1 1 1 -13 6   27 o 17.418  1.1342 3.1843  0.3626  3.2245  0.4363  3.0944  0.6517  17.741  1.2296 17.096  1.9061 0.6457176      2.268322  
1 1 1 -13 6   28 o 15.566  2.1767 0.0000  0.0000  ?       ?       2.6794  0.6777  ?       ?      15.566  2.1767 ?              ?         
1 1 1 -13 6   29 o 18.557  1.7506 4.0532  0.6438  4.0275  0.8576  4.0864  0.9746  18.688  2.2946 18.426  2.6446 0.2615280      3.501290  
1 1 1 -13 6   30 o 11.315  1.6265 1.7400  0.3045  1.9308  0.3481  1.1186  0.6281  13.528  1.2865 9.1009  2.9878 4.427384       3.252969  
1 1 1 -13 6   32 o 15.190  1.5199 2.8885  0.4223  3.6733  0.5820  2.0155  0.6138  18.088  1.6088 12.292  2.5792 5.796044       3.039821  
1 1 1 -13 7   1  o 73.897  2.1972 54.042  3.2144  60.021  4.9953  49.817  4.1993  77.326  3.2300 70.467  2.9796 6.859009       4.394449  
1 1 1 -13 7   2  o 89.903  3.7805 81.247  6.7717  86.245  10.125  77.201  9.1086  92.369  5.4808 87.437  5.2087 4.931732       7.561076  
1 1 1 -13 7   3  o 114.231 4.1340 133.740 9.0851  138.550 11.507  125.778 14.805  117.198 4.9090 111.264 6.6529 5.933815       8.267975  
1 1 1 -13 7   4  o 40.415  1.2824 16.021  1.0244  18.607  1.6056  14.245  1.3304  43.109  1.8623 37.721  1.7635 5.387791       2.564793  
1 1 1 -13 7   5  o 31.131  1.0801 9.7235  0.6709  10.244  0.9350  9.1710  0.9632  31.994  1.4612 30.269  1.5911 1.724192       2.160215  
1 1 1 -13 7   6  o 195.228 5.8883 390.704 22.960  378.971 31.488  404.024 33.549  192.186 8.1921 198.270 8.4605 -6.083527      11.77665  
1 1 1 -13 7   7  o 68.258  2.9095 46.694  3.9593  49.690  5.8928  44.228  5.3458  70.236  4.1950 66.281  4.0326 3.954292       5.818943  
1 1 1 -13 7   8  o 35.887  1.6322 12.894  1.1715  12.894  1.1715  ?       ?       35.887  1.6322 ?       ?      ?              ?         
1 1 1 -13 7   9  o 81.836  2.4372 66.894  3.9685  71.860  5.9922  63.015  5.2965  84.508  3.5453 79.163  3.3453 5.344841       4.874449  
1 1 1 -13 7   10 f 78.342  2.3517 60.420  3.6238  54.991  4.6444  68.870  5.7938  73.963  3.1397 82.720  3.5020 -8.756859      4.703381  
1 1 1 -13 7   11 o 54.267  1.6630 29.349  1.7934  27.952  2.3828  31.175  2.7238  52.794  2.2567 55.740  2.4433 -2.946030      3.326047  
1 1 1 -13 7   12 o 73.606  2.2023 54.463  3.2400  53.690  4.4911  55.302  4.6788  73.067  3.0733 74.145  3.1551 -1.078026      4.404531  
1 1 1 -13 7   13 o 82.553  2.4635 68.587  4.0652  70.293  5.8697  67.014  5.6356  83.534  3.5134 81.572  3.4543 1.961586       4.927080  
1 1 1 -13 7   14 o 27.311  1.1192 6.5134  0.5468  5.5003  0.6265  9.7498  1.1198  23.436  1.3367 31.185  1.7955 -7.748806      2.238387  
1 1 1 -13 7   15 o 133.437 5.9265 190.262 15.810  187.335 22.001  193.386 22.735  132.455 8.3051 134.420 8.4568 -1.964935      11.85295  
1 1 1 -13 7   16 o 58.624  1.7939 34.410  2.0895  32.812  2.7746  36.503  3.1759  57.081  2.4304 60.167  2.6392 -3.086773      3.587809  
1 1 1 -13 7   17 o 42.438  1.3935 17.691  1.1680  21.210  1.8336  15.289  1.5151  45.900  1.9974 38.977  1.9436 6.923168       2.787008  
1 1 1 -13 7   18 o 74.530  2.2683 56.735  3.3797  58.250  4.8664  55.323  4.6974  75.482  3.2235 73.577  3.1921 1.904846       4.536613  
1 1 1 -13 7   19 o 35.537  1.8178 12.604  1.2658  11.650  1.6112  14.143  2.0460  33.862  2.3790 37.211  2.7492 -3.349354      3.635586  
1 1 1 -13 7   20 o 16.768  1.2819 2.7932  0.3438  2.7594  0.3834  2.9318  0.7762  16.572  1.1568 16.963  2.2880 -0.3918056     2.563809  
1 1 1 -13 7   21 o 45.094  1.7785 21.043  1.4960  21.239  1.8212  20.638  2.6229  45.660  1.9944 44.528  2.9452 1.132130       3.556900  
1 1 1 -13 7   22 o 13.606  1.2079 1.8671  0.3287  1.8671  0.3287  ?       ?       13.606  1.2079 ?       ?      ?              ?         
1 1 1 -13 7   23 o 19.547  1.1744 3.8569  0.4591  3.8569  0.4591  ?       ?       19.547  1.1744 ?       ?      ?              ?         
1 1 1 -13 7   25 o 10.360  1.5707 1.1005  0.3255  1.1005  0.3255  ?       ?       10.360  1.5707 ?       ?      ?              ?         
1 1 1 -13 7   26 o 10.376  1.6522 1.0814  0.2626  1.0321  0.2860  1.3456  0.6621  10.013  1.4284 10.740  2.9798 -0.7272015     3.304472  
1 1 1 -13 7   27 o 20.406  1.2499 4.2709  0.5101  4.2709  0.5101  ?       ?       20.406  1.2499 ?       ?      ?              ?         
1 1 1 -13 7   28 o 5.4053  2.0731 0.2561  0.3151  0.2561  0.3151  ?       ?       5.4053  2.0731 ?       ?      ?              ?         
1 1 1 -13 7   29 o 8.6370  3.1679 0.9343  0.7166  0.9343  0.7166  ?       ?       8.6370  3.1679 ?       ?      ?              ?         
1 1 1 -13 7   30 o 8.8471  1.2402 1.2164  0.3126  1.9148  0.3561  -1.1296 0.6526  13.447  1.3240 4.2468  2.0974 9.200740       2.480352  
1 1 1 -13 7   31 o 10.989  1.5404 1.9229  0.3353  2.5015  0.3946  0.4194  0.6361  15.338  1.2863 6.6402  2.7995 8.697568       3.080894  
1 1 1 -13 7   32 o 3.5929  1.6844 -0.2228 0.3058  -0.2228 0.3058  ?       ?       3.5929  1.6844 ?       ?      ?              ?         
1 1 1 -13 7   33 o 11.788  2.2138 1.5711  0.3906  1.3030  0.4178  3.4369  1.1021  10.165  2.1240 13.412  3.8850 -3.247078      4.427699  
1 1 1 -13 8   1  o 65.371  2.7580 41.874  3.5300  37.951  4.4760  48.326  5.7411  61.450  3.6420 69.292  4.1427 -7.841969      5.515964  
1 1 1 -13 8   2  o 95.949  2.8468 92.191  5.4437  97.610  8.1208  87.769  7.3361  98.483  4.1229 93.414  3.9267 5.068932       5.693594  
1 1 1 -13 8   3  o 45.492  1.9505 20.725  1.7747  20.725  1.7747  ?       ?       45.492  1.9505 ?       ?      ?              ?         
1 1 1 -13 8   4  o 31.679  1.4413 10.044  0.9132  10.044  0.9132  ?       ?       31.679  1.4413 ?       ?      ?              ?         
1 1 1 -13 8   5  o 98.645  2.9306 97.423  5.7574  103.771 8.6359  92.344  7.7245  101.504 4.2540 95.786  4.0321 5.717125       5.861279  
1 1 1 -13 8   6  o 117.765 5.0091 140.746 11.743  150.385 17.669  133.120 15.716  121.285 7.2839 114.245 6.8783 7.039124       10.01829  
1 1 1 -13 8   7  o 38.295  1.8624 14.721  1.4179  14.796  1.9064  14.627  2.1210  38.412  2.4815 38.178  2.7778 0.2340164      3.724798  
1 1 1 -13 8   8  o 36.301  1.2292 13.211  0.8907  13.441  1.2288  12.955  1.2931  36.637  1.6770 35.965  1.7977 0.6716461      2.458437  
1 1 1 -13 8   9  o 17.680  2.0651 0.0000  0.0000  ?       ?       3.1330  0.7302  ?       ?      17.680  2.0651 ?              ?         
1 1 1 -13 8   10 o 202.514 6.1947 427.632 25.090  425.656 35.315  429.645 35.652  202.062 8.7385 202.965 8.7827 -0.9026184     12.38945  
1 1 1 -13 8   11 o 44.697  1.9310 20.023  1.7262  20.023  1.7262  ?       ?       44.697  1.9310 ?       ?      ?              ?         
1 1 1 -13 8   12 o 36.720  1.2491 13.510  0.9079  13.524  1.2014  13.493  1.3864  36.746  1.6347 36.694  1.8891 0.5174637E-01  2.498148  
1 1 1 -13 8   13 o 52.944  1.6395 28.141  1.7355  28.989  2.4574  27.298  2.4514  53.743  2.2863 52.146  2.3505 1.597023       3.279001  
1 1 1 -13 8   14 o 92.599  3.9696 87.840  7.3255  84.067  9.8751  92.458  10.924  90.468  5.4578 94.730  5.7658 -4.262154      7.939227  
1 1 1 -13 8   15 f 50.129  1.6019 24.645  1.5847  29.414  2.4998  21.440  2.0491  54.078  2.3113 46.180  2.2186 7.898129       3.203805  
1 1 1 -13 8   16 o 20.680  1.3356 4.7507  0.4950  5.7675  0.6252  3.0426  0.8103  23.986  1.3032 17.374  2.3318 6.611401       2.671220  
1 1 1 -13 8   17 o 82.506  2.5056 69.514  4.1277  72.538  6.0519  66.884  5.6444  84.152  3.5958 80.861  3.4902 3.290665       5.011105  
1 1 1 -13 8   18 o 63.881  1.9712 41.094  2.4983  45.716  3.8409  37.705  3.2892  66.918  2.8698 60.843  2.7030 6.074795       3.942338  
1 1 1 -13 8   19 o 35.141  1.8235 12.611  1.2737  12.650  1.7112  12.562  1.9072  35.244  2.4277 35.038  2.7217 0.2053261      3.647053  
1 1 1 -13 8   20 o 26.654  1.1179 7.1974  0.5730  7.2530  0.7196  7.1010  0.9473  26.833  1.3409 26.475  1.7891 0.3578777      2.235793  
1 1 1 -13 8   21 o 37.539  1.6485 15.050  1.1582  16.452  1.4506  12.586  1.9234  40.243  1.8023 34.835  2.7607 5.408154       3.296917  
1 1 1 -13 8   22 o 9.3396  1.5457 0.8859  0.2887  0.8859  0.2887  ?       ?       9.3396  1.5457 ?       ?      ?              ?         
1 1 1 -13 8   23 o 16.735  2.0718 0.0000  0.0000  ?       ?       2.8955  0.6934  ?       ?      16.735  2.0718 ?              ?         
1 1 1 -13 8   24 f 14.552  1.2677 1.6103  0.2754  1.3768  0.2951  3.1872  0.7669  11.646  1.2669 17.459  2.1962 -5.813383      2.535383  
1 1 1 -13 8   25 o 4.7991  1.6001 -0.1492 0.2697  -0.0357 0.2829  -1.2868 0.8955  4.1533  1.8111 5.4450  2.6383 -1.291703      3.200126  
1 1 1 -13 8   26 o 31.108  1.1579 10.110  0.7177  11.104  1.0174  9.1245  1.0126  32.696  1.5559 29.520  1.7152 3.175911       2.315717  
1 1 1 -13 8   27 o 15.593  2.2073 0.0000  0.0000  ?       ?       2.6636  0.6884  ?       ?      15.593  2.2073 ?              ?         
1 1 1 -13 8   28 o 10.711  2.1036 1.5719  0.6256  2.7116  0.8056  -0.1604 0.9932  14.721  2.8374 6.7012  3.1063 8.019684       4.207103  
1 1 1 -13 8   29 o 8.1230  1.4628 0.9576  0.2879  1.2474  0.3213  -0.2233 0.6486  10.799  1.4875 5.4468  2.5192 5.352318       2.925584  
1 1 1 -13 8   30 o 20.799  1.2350 5.0466  0.4791  6.1324  0.6317  3.5770  0.7350  24.024  1.3148 17.575  2.0910 6.449419       2.469987  
1 1 1 -13 8   31 o 7.3322  1.8756 0.5582  0.2913  0.4396  0.3229  1.0783  0.6760  6.1215  2.1379 8.5429  3.0824 -2.421394      3.751215  
1 1 1 -13 8   32 o 4.2170  1.8655 0.0162  0.3108  0.0162  0.3108  ?       ?       4.2170  1.8655 ?       ?      ?              ?         
1 1 1 -13 9   1  f 58.451  1.7591 34.191  2.0524  33.340  2.8023  35.175  3.0142  57.672  2.4296 59.231  2.5445 -1.558918      3.518121  
1 1 1 -13 9   2  o 95.191  2.8243 91.196  5.3768  91.648  7.6216  90.747  7.5866  95.426  3.9934 94.955  3.9948 0.4705582      5.648541  
1 1 1 -13 9   3  o 77.087  2.8202 60.080  4.1095  60.650  5.0598  58.976  7.0440  77.710  3.2556 76.465  4.6061 1.244751       5.640447  
1 1 1 -13 9   4  o 69.347  2.0762 48.112  2.8736  50.557  4.2343  46.025  3.9124  70.971  2.9831 67.723  2.8886 3.247978       4.152462  
1 1 1 -13 9   5  o 127.758 4.6946 166.603 11.330  165.714 19.484  167.057 13.928  127.095 7.6650 128.421 5.4226 -1.325981      9.389240  
1 1 1 -13 9   6  o 126.776 5.4243 163.551 13.650  177.896 20.904  152.886 18.024  131.450 7.9512 122.103 7.3805 9.347351       10.84869  
1 1 1 -13 9   7  o 34.321  1.1867 11.678  0.7964  11.261  1.0159  12.343  1.2828  33.538  1.5145 35.104  1.8272 -1.565269      2.373299  
1 1 1 -13 9   8  o 37.463  1.6599 14.055  1.2437  14.055  1.2437  ?       ?       37.463  1.6599 ?       ?      ?              ?         
1 1 1 -13 9   9  o 199.616 6.1116 414.853 24.393  409.594 34.027  420.413 34.986  198.376 8.5765 200.856 8.7091 -2.480164      12.22314  
1 1 1 -13 9   10 o 39.988  1.3236 15.991  1.0567  17.409  1.5291  14.696  1.4619  41.682  1.8343 38.293  1.9088 3.388500       2.647259  
1 1 1 -13 9   11 o 112.617 3.3620 128.341 7.5648  125.315 10.423  131.708 10.996  111.237 4.6852 113.996 4.8230 -2.759026      6.723994  
1 1 1 -13 9   12 o 68.549  2.0701 47.258  2.8378  47.685  4.0021  46.826  4.0246  68.864  2.9058 68.235  2.9491 0.6290741      4.140099  
1 1 1 -13 9   13 o 89.901  2.7123 81.836  4.8765  83.061  6.9296  80.635  6.8638  90.570  3.8255 89.232  3.8460 1.338020       5.424638  
1 1 1 -13 9   14 o 46.382  2.0236 20.693  1.7988  18.459  2.2001  25.196  3.1239  42.819  2.5691 49.945  3.1273 -7.125744      4.047258  
1 1 1 -13 9   15 o 51.985  1.6308 27.220  1.6934  27.440  2.3406  26.978  2.4528  52.216  2.2413 51.755  2.3696 0.4608116      3.261700  
1 1 1 -13 9   16 o 21.355  1.2317 4.5726  0.5261  4.5726  0.5261  ?       ?       21.355  1.2317 ?       ?      ?              ?         
1 1 1 -13 9   17 o 71.285  2.1759 51.888  3.1019  52.610  4.4170  51.185  4.3572  71.775  3.0770 70.796  3.0773 0.9788742      4.351749  
1 1 1 -13 9   18 o 33.382  1.8018 11.355  1.1913  11.376  1.5805  11.327  1.8128  33.461  2.3617 33.303  2.7217 0.1573448      3.603527  
1 1 1 -13 9   19 o 12.640  2.9916 0.0000  0.0000  ?       ?       1.7134  0.7455  ?       ?      12.640  2.9916 ?              ?         
1 1 1 -13 9   20 o 30.582  1.1537 9.4394  0.6890  9.3278  0.8815  9.6145  1.1046  30.391  1.4503 30.774  1.7948 -0.3830261     2.307473  
1 1 1 -13 9   21 o 27.204  1.7103 8.6574  0.8044  10.642  1.0047  5.1142  1.3425  32.392  1.5508 22.017  3.0488 10.37520       3.420567  
1 1 1 -13 9   22 o 8.3254  3.1604 0.0000  0.0000  ?       ?       0.5710  0.7261  ?       ?      8.3254  3.1604 ?              ?         
1 1 1 -13 9   24 o 13.293  1.8374 1.3240  0.3128  1.1634  0.3284  2.9004  1.0287  10.659  1.5402 15.928  3.3365 -5.268051      3.674817  
1 1 1 -13 9   25 o 6.9003  1.4888 0.5739  0.2690  0.8204  0.2931  -0.7406 0.6770  8.7363  1.7393 5.0643  2.4168 3.672084       2.977590  
1 1 1 -13 9   26 o 22.779  1.3520 5.3428  0.6159  5.3428  0.6159  ?       ?       22.779  1.3520 ?       ?      ?              ?         
1 1 1 -13 9   27 o 7.2537  1.9024 0.5889  0.3171  0.6722  0.3339  -0.1764 1.0117  7.6445  2.1141 6.8629  3.1635 0.7816443      3.804900  
1 1 1 -13 9   28 o 17.164  1.2870 3.0768  0.4418  3.0768  0.4418  ?       ?       17.164  1.2870 ?       ?      ?              ?         
1 1 1 -13 9   29 o 5.6468  1.6240 0.2711  0.2768  0.3887  0.3057  -0.2646 0.6522  5.9418  2.0797 5.3519  2.4947 0.5898528      3.247916  
1 1 1 -13 9   30 o 9.9576  1.6409 1.5103  0.3270  1.7851  0.3702  0.5361  0.6971  12.864  1.4390 7.0507  2.9495 5.813621       3.281797  
1 1 1 -13 9   31 o 17.032  1.3478 3.4254  0.4046  3.5051  0.4798  3.2294  0.7527  18.003  1.3324 16.061  2.3433 1.941822       2.695634  
1 1 1 -13 9   32 o 6.4121  1.7687 0.5399  0.3277  0.6605  0.3490  -0.3564 0.9512  7.1172  2.2166 5.7069  2.7568 1.410302       3.537394  
1 1 1 -13 10  1  o 127.863 3.8090 165.467 9.7323  161.841 13.435  169.471 14.117  126.412 5.3139 129.313 5.4586 -2.900589      7.618037  
1 1 1 -13 10  2  o 27.059  1.7035 0.0000  0.0000  ?       ?       7.3317  0.9219  ?       ?      27.059  1.7035 ?              ?         
1 1 1 -13 10  3  o 130.768 3.9058 170.437 10.079  191.275 15.890  156.407 13.038  137.253 5.7885 124.282 5.2453 12.97064       7.811519  
1 1 1 -13 10  4  o 184.642 8.1452 359.567 29.898  386.531 45.357  338.850 39.758  190.337 11.915 178.947 11.109 11.39069       16.29042  
1 1 1 -13 10  5  o 86.419  3.6736 75.650  6.3484  76.887  9.0763  74.466  8.8827  87.107  5.2099 85.732  5.1805 1.375694       7.347150  
1 1 1 -13 10  6  o 16.256  1.2292 2.6447  0.3996  2.6447  0.3996  ?       ?       16.256  1.2292 ?       ?      ?              ?         
1 1 1 -13 10  7  o 83.558  2.5053 69.531  4.1480  65.098  5.4419  75.679  6.4083  80.438  3.3826 86.678  3.6966 -6.240028      5.010691  
1 1 1 -13 10  8  o 134.378 4.0242 183.377 10.792  176.805 14.698  191.067 15.898  131.821 5.5748 136.935 5.8049 -5.114502      8.048310  
1 1 1 -13 10  9  o 6.3501  2.0585 0.3908  0.2982  0.3908  0.2982  ?       ?       6.3501  2.0585 ?       ?      ?              ?         
1 1 1 -13 10  10 o 147.382 4.4297 222.106 13.054  219.327 18.217  225.038 18.715  146.458 6.2192 148.305 6.3096 -1.846939      8.859473  
1 1 1 -13 10  11 o 124.174 3.7231 156.552 9.2283  151.212 12.588  162.758 13.569  121.932 5.1617 126.416 5.3669 -4.483772      7.446273  
1 1 1 -13 10  12 o 69.736  2.9915 48.993  4.1723  48.993  4.1723  ?       ?       69.736  2.9915 ?       ?      ?              ?         
1 1 1 -13 10  13 o 39.234  1.7808 15.483  1.3875  15.426  1.8540  15.555  2.0920  39.166  2.3668 39.301  2.6615 -0.1346893     3.561649  
1 1 1 -13 10  14 o 73.656  2.2262 54.850  3.2766  53.950  4.5256  55.842  4.7501  73.035  3.0983 74.277  3.1976 -1.242043      4.452410  
1 1 1 -13 10  15 o 40.754  1.3803 16.625  1.1207  18.829  1.6468  14.724  1.5295  43.263  1.9033 38.246  1.9996 5.016941       2.760575  
1 1 1 -13 10  16 o 54.653  1.7210 29.921  1.8706  33.283  2.8346  27.326  2.4897  57.336  2.4720 51.971  2.3953 5.364208       3.442067  
1 1 1 -13 10  17 o 34.339  1.9429 12.121  1.3219  12.868  1.7895  11.222  1.9613  35.569  2.5154 33.109  2.9618 2.459866       3.885856  
1 1 1 -13 10  18 o 36.160  1.9093 0.0000  0.0000  ?       ?       13.234  1.3808  ?       ?      36.160  1.9093 ?              ?         
1 1 1 -13 10  19 f 58.301  1.8210 34.946  2.1209  34.632  2.9260  35.293  3.0787  58.060  2.5198 58.542  2.6295 -0.4827843     3.641900  
1 1 1 -13 10  20 o 21.682  1.2514 4.7380  0.5426  4.7380  0.5426  ?       ?       21.682  1.2514 ?       ?      ?              ?         
1 1 1 -13 10  21 o 16.566  1.3260 2.7799  0.3536  2.7608  0.3960  2.8548  0.7854  16.538  1.1972 16.593  2.3665 -0.5520821E-01 2.652086  
1 1 1 -13 10  22 o 17.265  1.2708 3.0194  0.4388  3.0194  0.4388  ?       ?       17.265  1.2708 ?       ?      ?              ?         
1 1 1 -13 10  23 o 10.925  1.7300 1.7792  0.3381  2.0831  0.3682  0.1431  0.8544  14.320  1.2857 7.5298  3.2123 6.790393       3.460007  
1 1 1 -13 10  24 o 14.376  1.3747 1.7785  0.3033  1.5936  0.3289  2.8314  0.7849  12.493  1.3164 16.259  2.4137 -3.766850      2.749321  
1 1 1 -13 10  25 o 22.197  1.1884 5.1932  0.4807  5.2626  0.5758  5.0337  0.8734  22.649  1.2711 21.744  2.0084 0.9047089      2.376829  
1 1 1 -13 10  26 o 13.980  1.7241 2.8780  0.3970  3.6746  0.4726  0.9701  0.7315  18.883  1.2515 9.0775  3.2131 9.805296       3.448264  
1 1 1 -13 10  27 o 12.213  2.2571 1.9711  0.5507  2.1509  0.8633  1.8477  0.7151  12.496  3.3747 11.929  2.9982 0.5671701      4.514199  
1 1 1 -13 10  30 o 11.685  3.1348 0.0000  0.0000  ?       ?       1.9791  0.7480  ?       ?      11.685  3.1348 ?              ?         
1 1 1 -13 10  31 o 13.970  2.1490 2.9693  0.4830  3.0335  0.5362  2.6930  1.1126  16.394  1.6353 11.547  3.9747 4.847470       4.297922  
1 1 1 -13 11  1  o 32.487  1.1829 10.332  0.7435  9.6918  0.9272  11.484  1.2444  31.114  1.4900 33.860  1.8376 -2.745518      2.365766  
1 1 1 -13 11  2  o 107.261 3.1989 116.118 6.8561  113.774 9.4608  118.710 9.9496  106.138 4.4568 108.383 4.5900 -2.245354      6.397769  
1 1 1 -13 11  3  o 145.904 6.3110 221.106 18.392  228.643 26.850  214.443 25.244  148.155 9.0614 143.653 8.7866 4.502487       12.62191  
1 1 1 -13 11  4  o 112.035 4.0821 129.486 8.8207  135.171 11.240  120.372 14.232  115.558 4.8633 108.513 6.5576 7.044907       8.164209  
1 1 1 -13 11  5  o 38.406  1.7000 14.773  1.3058  14.773  1.3058  ?       ?       38.406  1.7000 ?       ?      ?              ?         
1 1 1 -13 11  6  o 66.984  2.0211 45.067  2.7069  44.951  3.7859  45.188  3.8719  66.899  2.8296 67.068  2.8866 -0.1696014     4.042117  
1 1 1 -13 11  7  o 36.139  1.2521 12.428  0.8550  11.232  1.0301  15.077  1.5331  33.492  1.5379 38.785  1.9764 -5.293655      2.504227  
1 1 1 -13 11  8  o 110.568 3.3013 123.799 7.2982  125.925 10.478  121.795 10.172  111.481 4.6993 109.656 4.6379 1.825150       6.602582  
1 1 1 -13 11  9  o 56.450  1.7309 31.896  1.9472  31.078  2.6304  32.888  2.8963  55.657  2.3630 57.242  2.5299 -1.584564      3.461821  
1 1 1 -13 11  10 o 115.390 3.4526 135.170 7.9658  137.423 11.422  133.037 11.115  116.316 4.9099 114.464 4.8553 1.851944       6.905138  
1 1 1 -13 11  11 o 89.654  2.6911 81.343  4.8252  81.889  6.8423  80.802  6.8057  89.954  3.8032 89.354  3.8083 0.6001129      5.382163  
1 1 1 -13 11  12 o 24.712  1.5095 6.2278  0.6802  6.3688  0.8149  5.9041  1.2352  25.204  1.6165 24.221  2.5499 0.9832249      3.019091  
1 1 1 -13 11  13 o 30.347  1.2113 9.1960  0.7092  9.0735  0.8895  9.4099  1.1750  30.084  1.4783 30.610  1.9194 -0.5261669     2.422688  
1 1 1 -13 11  14 o 104.012 3.1684 111.580 6.5898  110.730 9.2188  112.469 9.4233  103.631 4.4479 104.394 4.5133 -0.7636642     6.336738  
1 1 1 -13 11  15 o 32.523  1.2265 9.7239  0.7254  8.6052  0.8438  12.892  1.4200  29.276  1.4412 35.769  1.9850 -6.493370      2.453007  
1 1 1 -13 11  16 o 32.626  1.9495 10.564  1.2191  9.8993  1.5014  11.852  2.0888  31.234  2.4035 34.019  3.0700 -2.785809      3.898939  
1 1 1 -13 11  17 o 61.237  1.8943 38.216  2.3121  36.994  3.1236  39.697  3.4387  60.199  2.5944 62.275  2.7609 -2.076767      3.788612  
1 1 1 -13 11  18 o 47.241  1.8098 23.105  1.6879  21.307  2.5365  24.534  2.2612  45.465  2.7896 49.018  2.3065 -3.553253      3.619644  
1 1 1 -13 11  19 o 31.014  1.2183 9.8455  0.7379  10.210  0.9569  9.3109  1.1589  31.780  1.5055 30.248  1.9157 1.532141       2.436501  
1 1 1 -13 11  20 f 7.9647  1.9351 0.5847  0.2754  0.5984  0.2913  0.4686  0.8467  7.5056  1.9300 8.4237  3.3545 -0.9181170     3.870106  
1 1 1 -13 11  21 o 4.5606  2.2682 0.0000  0.0000  ?       ?       -1.9291 0.8094  ?       ?      4.5606  2.2682 ?              ?         
1 1 1 -13 11  22 o 27.836  1.5122 8.0242  0.8057  7.9735  1.0036  8.1163  1.3514  27.862  1.8011 27.810  2.4296 0.5121422E-01  3.024394  
1 1 1 -13 11  24 o 17.075  1.6908 3.8238  0.4536  4.9263  0.5621  1.7658  0.7680  21.933  1.2815 12.216  3.1294 9.716878       3.381657  
1 1 1 -13 11  25 o 10.679  1.5384 1.8200  0.3402  2.3551  0.3829  -0.1844 0.7411  15.148  1.2640 6.2104  2.8052 8.937913       3.076827  
1 1 1 -13 11  26 o 19.092  2.2546 4.7172  0.8011  5.3579  1.0545  3.8427  1.2320  21.561  2.4453 16.624  3.7885 4.937269       4.509180  
1 1 1 -13 11  27 o 19.686  1.9834 0.0000  0.0000  ?       ?       4.2824  0.7809  ?       ?      19.686  1.9834 ?              ?         
1 1 1 -13 11  28 o 11.436  3.1017 0.0000  0.0000  ?       ?       1.7940  0.7273  ?       ?      11.436  3.1017 ?              ?         
1 1 1 -13 11  29 o 10.241  3.1983 0.0000  0.0000  ?       ?       1.5402  0.7259  ?       ?      10.241  3.1983 ?              ?         
1 1 1 -13 11  30 o 5.3883  1.5053 0.0856  0.3339  0.6168  0.3735  -2.0319 0.7456  6.9508  2.3039 3.8257  1.9378 3.125135       3.010511  
1 1 1 -13 11  31 o 11.158  1.6064 2.1479  0.3678  2.6856  0.4244  0.5258  0.7371  15.659  1.3550 6.6566  2.9130 9.002288       3.212752  
1 1 1 -13 12  1  o 211.639 6.5198 467.562 27.551  454.099 37.692  483.006 40.370  208.557 9.0365 214.721 9.4006 -6.164093      13.03954  
1 1 1 -13 12  2  o 103.424 4.4166 109.099 9.1262  106.657 12.570  111.820 13.272  102.235 6.1474 104.613 6.3432 -2.377678      8.833282  
1 1 1 -13 12  3  o 61.959  1.8822 38.531  2.3307  38.358  3.2324  38.718  3.3638  61.819  2.6144 62.100  2.7084 -0.2809410     3.764403  
1 1 1 -13 12  4  o 48.824  1.5241 23.775  1.4783  22.880  1.9643  24.943  2.2449  47.777  2.0557 49.872  2.2506 -2.095512      3.048178  
1 1 1 -13 12  5  o 15.440  1.3740 2.3144  0.3237  2.2750  0.3554  2.5061  0.7846  15.077  1.1786 15.802  2.4825 -0.7253771     2.748049  
1 1 1 -13 12  6  o 145.113 4.3630 215.305 12.659  212.381 17.639  218.408 18.177  144.124 6.1195 146.102 6.2206 -1.977386      8.726078  
1 1 1 -13 12  7  o 63.061  1.9432 38.718  2.4034  46.322  3.8943  34.039  3.0544  67.897  2.8678 58.226  2.6229 9.671070       3.886403  
1 1 1 -13 12  8  o 39.312  1.3406 15.075  1.0203  13.961  1.2712  17.093  1.7105  37.332  1.7026 41.291  2.0713 -3.958817      2.681259  
1 1 1 -13 12  9  o 78.328  2.3538 61.824  3.6866  61.633  5.1564  62.025  5.2730  78.210  3.2965 78.447  3.3608 -0.2366257     4.707672  
1 1 1 -13 12  10 o 98.093  4.2061 99.095  8.2479  97.540  11.456  100.768 11.884  97.325  5.8856 98.861  6.0104 -1.535706      8.412216  
1 1 1 -13 12  11 o 21.945  1.5367 4.7425  0.5697  4.6616  0.6477  5.0190  1.1973  21.566  1.5016 22.323  2.6817 -0.7566433     3.073471  
1 1 1 -13 12  12 o 19.351  2.4169 0.0000  0.0000  ?       ?       3.7701  0.9354  ?       ?      19.351  2.4169 ?              ?         
1 1 1 -13 12  13 o 76.240  2.3160 59.090  3.5308  59.045  4.9443  59.137  5.0438  76.222  3.2434 76.257  3.3071 -0.3523254E-01 4.632061  
1 1 1 -13 12  14 o 12.172  3.3243 0.0000  0.0000  ?       ?       1.5618  0.8319  ?       ?      12.172  3.3243 ?              ?         
1 1 1 -13 12  15 o 39.640  2.0370 15.406  1.5506  13.941  1.9048  18.282  2.6697  37.038  2.5714 42.241  3.1600 -5.203480      4.074056  
1 1 1 -13 12  16 o 52.408  1.6518 27.780  1.7201  26.804  2.2891  29.046  2.6070  51.394  2.2270 53.422  2.4400 -2.027927      3.303541  
1 1 1 -13 12  17 o 28.829  1.3953 8.3720  0.8045  8.3720  0.8045  ?       ?       28.829  1.3953 ?       ?      ?              ?         
1 1 1 -13 12  18 o 31.059  1.2478 9.5449  0.7421  8.9859  0.9134  10.630  1.2729  29.810  1.5320 32.307  1.9700 -2.496805      2.495587  
1 1 1 -13 12  19 o 16.660  1.3163 2.3351  0.3394  2.0917  0.3686  3.6938  0.8707  14.393  1.2804 18.926  2.3002 -4.533152      2.632558  
1 1 1 -13 12  20 o 13.923  1.6867 3.3753  0.4533  4.4432  0.5111  -0.5596 0.9811  20.975  1.2183 6.8713  3.1457 14.10337       3.373394  
1 1 1 -13 12  21 o 9.4181  1.9797 0.9567  0.2908  0.9972  0.3029  0.4846  1.0351  9.8945  1.5309 8.9417  3.6514 0.9527569      3.959316  
1 1 1 -13 12  22 o 11.357  1.7962 1.5405  0.3170  1.6261  0.3474  1.1143  0.7750  12.636  1.3747 10.079  3.3190 2.556728       3.592379  
1 1 1 -13 12  23 o 14.852  1.7797 2.9037  0.4086  3.3624  0.4742  1.5815  0.8051  18.135  1.3074 11.569  3.3106 6.566587       3.559401  
1 1 1 -13 12  24 o 7.4678  1.9848 0.6142  0.3016  0.6142  0.3016  ?       ?       7.4678  1.9848 ?       ?      ?              ?         
1 1 1 -13 12  25 o 13.761  2.6032 2.4352  0.7166  1.9968  0.9052  3.1715  1.1731  12.286  3.5088 15.237  3.8466 -2.951228      5.206498  
1 1 1 -13 12  26 o 8.4895  3.2507 0.0000  0.0000  ?       ?       0.9207  0.7737  ?       ?      8.4895  3.2507 ?              ?         
1 1 1 -13 12  27 o 25.560  1.3759 6.9339  0.7034  6.9339  0.7034  ?       ?       25.560  1.3759 ?       ?      ?              ?         
1 1 1 -13 12  28 o 19.215  1.2334 4.0420  0.4204  3.9730  0.4929  4.2264  0.8057  19.368  1.2724 19.063  2.1132 0.3052883      2.466714  
1 1 1 -13 12  29 o 6.1945  1.7522 0.3959  0.2794  0.4040  0.3061  0.3554  0.6845  5.9152  2.0800 6.4738  2.8203 -0.5585380     3.504365  
1 1 1 -13 12  30 o 4.3841  1.4196 -0.1448 0.3001  0.1680  0.3262  -1.8745 0.7670  4.8130  2.0157 3.9552  1.9995 0.8578134      2.839208  
1 1 1 -13 13  1  o 131.249 4.9248 172.135 11.714  165.482 13.784  189.433 22.227  127.544 5.4037 134.955 8.2349 -7.411819      9.849586  
1 1 1 -13 13  2  o 105.459 3.1410 111.417 6.5737  104.206 8.6718  121.159 10.079  101.533 4.2705 109.384 4.6073 -7.851563      6.282054  
1 1 1 -13 13  3  o 100.530 2.9986 101.842 6.0137  98.060  8.1636  106.329 8.8923  98.520  4.1431 102.540 4.3360 -4.020042      5.997200  
1 1 1 -13 13  4  o 31.967  1.5606 10.234  0.9978  10.234  0.9978  ?       ?       31.967  1.5606 ?       ?      ?              ?         
1 1 1 -13 13  5  o 94.098  2.7983 89.221  5.2601  86.716  7.2305  92.037  7.6665  92.710  3.8995 95.487  4.0144 -2.777130      5.596606  
1 1 1 -13 13  6  o 26.842  1.9600 0.0000  0.0000  ?       ?       7.2210  1.0522  ?       ?      26.842  1.9600 ?              ?         
1 1 1 -13 13  7  o 108.906 3.2582 120.085 7.0892  117.128 9.7582  123.389 10.316  107.511 4.5382 110.302 4.6764 -2.790970      6.516479  
1 1 1 -13 13  8  o 32.568  1.2552 10.535  0.7842  10.296  0.9740  10.975  1.3221  32.059  1.5191 33.077  1.9985 -1.017799      2.510325  
1 1 1 -13 13  9  o 100.907 4.3448 105.324 8.7681  105.124 12.344  105.527 12.457  100.823 6.1215 100.992 6.1672 -0.1682739     8.689514  
1 1 1 -13 13  10 o 84.780  2.5589 72.843  4.3387  73.896  6.1689  71.812  6.1032  85.389  3.6122 84.172  3.6254 1.216469       5.117814  
1 1 1 -13 13  11 o 45.927  1.5438 21.283  1.4075  21.831  1.8933  20.606  2.1044  46.608  2.0311 45.247  2.3254 1.361378       3.087577  
1 1 1 -13 13  12 o 42.440  1.4155 18.001  1.1858  17.386  1.5449  18.882  1.8498  41.582  1.8576 43.297  2.1362 -1.714336      2.830950  
1 1 1 -13 13  13 o 42.720  1.4422 18.431  1.2293  19.730  1.7292  17.105  1.7478  44.258  1.9535 41.182  2.1221 3.076580       2.884350  
1 1 1 -13 13  14 o 37.322  2.0509 14.154  1.5192  16.741  2.2243  11.892  2.0799  40.545  2.7430 34.100  3.0497 6.445000       4.101841  
1 1 1 -13 13  15 o 65.808  2.0337 44.362  2.6764  45.062  3.7901  43.666  3.7800  66.336  2.8567 65.279  2.8952 1.056831       4.067326  
1 1 1 -13 13  16 o 63.600  1.9829 41.558  2.5168  40.749  3.4350  42.497  3.6982  62.980  2.7271 64.219  2.8794 -1.238621      3.965801  
1 1 1 -13 13  17 o 27.809  1.2556 7.9342  0.6703  8.1773  0.8454  7.5225  1.1001  28.450  1.4858 27.169  2.0246 1.281052       2.511273  
1 1 1 -13 13  18 o 14.214  1.7476 3.2055  0.4626  4.4032  0.5425  0.0150  0.8855  20.888  1.2987 7.5397  3.2449 13.34811       3.495164  
1 1 1 -13 13  19 o 20.196  1.4266 4.6801  0.5011  5.5389  0.6166  3.0094  0.8600  23.401  1.3175 16.992  2.5307 6.409447       2.853153  
1 1 1 -13 13  20 o 9.1636  1.8635 0.8923  0.3297  0.8923  0.3297  ?       ?       9.1636  1.8635 ?       ?      ?              ?         
1 1 1 -13 13  21 o 26.906  1.2495 7.6601  0.6370  8.1948  0.8017  6.7442  1.0492  28.356  1.4136 25.456  2.0607 2.899929       2.498967  
1 1 1 -13 13  22 o 19.768  1.2800 4.3303  0.4451  4.7205  0.5336  3.4385  0.8067  21.528  1.2393 18.007  2.2401 3.521664       2.560050  
1 1 1 -13 13  23 o 16.633  1.3196 2.8428  0.4390  2.8428  0.4390  ?       ?       16.633  1.3196 ?       ?      ?              ?         
1 1 1 -13 13  24 f 28.722  1.9107 9.3912  1.0829  9.7702  1.4458  8.9069  1.6345  29.703  2.4337 27.741  2.9461 1.961792       3.821324  
1 1 1 -13 13  25 o 6.7025  1.7979 0.4355  0.2672  0.4362  0.2890  0.4316  0.7013  6.2658  2.0261 7.1391  2.9707 -0.8733854     3.595827  
1 1 1 -13 13  26 o 14.465  2.6021 0.0000  0.0000  ?       ?       2.5301  0.7254  ?       ?      14.465  2.6021 ?              ?         
1 1 1 -13 13  27 o 22.003  1.3039 5.5884  0.5461  6.7319  0.7331  4.1631  0.8184  25.050  1.4632 18.957  2.1587 6.093229       2.607888  
1 1 1 -13 13  28 o 4.9628  1.5482 0.0950  0.2636  0.2050  0.2844  -0.5745 0.7015  4.9194  1.9489 5.0063  2.4060 -0.8690643E-01 3.096306  
1 1 1 -13 13  29 o 12.702  3.2439 0.0000  0.0000  ?       ?       2.3903  0.8271  ?       ?      12.702  3.2439 ?              ?         
1 1 1 -13 13  30 o 4.6380  2.2963 0.0000  0.0000  ?       ?       -1.0352 0.7943  ?       ?      4.6380  2.2963 ?              ?         
1 1 1 -13 14  1  f 62.164  1.8716 38.234  2.2988  35.396  2.9860  42.364  3.6020  59.385  2.5141 64.943  2.7732 -5.557327      3.743160  
1 1 1 -13 14  2  o 66.315  2.4513 44.409  3.0607  44.661  3.7499  43.905  5.2974  66.676  2.8120 65.954  4.0160 0.7229767      4.902596  
1 1 1 -13 14  3  o 122.317 3.6567 151.396 8.9193  145.072 12.072  158.998 13.236  119.558 5.0487 125.075 5.2910 -5.516609      7.313307  
1 1 1 -13 14  4  o 23.823  1.3101 5.6811  0.6242  5.6811  0.6242  ?       ?       23.823  1.3101 ?       ?      ?              ?         
1 1 1 -13 14  5  o 63.008  1.8925 39.546  2.3687  37.101  3.1377  42.786  3.6120  60.774  2.5814 65.243  2.7681 -4.468777      3.785007  
1 1 1 -13 14  6  o 62.152  2.6435 38.838  3.2860  38.838  3.2860  ?       ?       62.152  2.6435 ?       ?      ?              ?         
1 1 1 -13 14  7  o 50.860  1.5639 25.893  1.5874  24.712  2.1604  27.277  2.3402  49.608  2.1774 52.112  2.2453 -2.504208      3.127723  
1 1 1 -13 14  8  o 140.323 6.2833 211.637 17.596  204.197 23.970  220.333 25.914  137.872 8.6927 142.773 9.0752 -4.900803      12.56669  
1 1 1 -13 14  9  o 30.031  1.3044 9.2229  0.7581  9.8231  0.9764  8.3119  1.2029  31.300  1.5597 28.762  2.0911 2.538595       2.608737  
1 1 1 -13 14  10 o 67.365  2.0576 45.830  2.7675  45.030  3.7917  46.742  4.0486  66.754  2.8401 67.975  2.9780 -1.221527      4.115129  
1 1 1 -13 14  11 o 45.355  1.4940 20.694  1.3437  20.485  1.7838  20.968  2.0431  45.112  1.9771 45.598  2.2403 -0.4865303     2.988004  
1 1 1 -13 14  12 o 48.095  2.1120 23.334  2.0316  23.334  2.0316  ?       ?       48.095  2.1120 ?       ?      ?              ?         
1 1 1 -13 14  13 o 17.147  2.4060 3.9898  0.9580  6.3325  1.1706  -0.7596 1.6668  24.994  2.3419 9.3009  4.2037 15.69267       4.812040  
1 1 1 -13 14  14 o 81.625  2.5222 69.101  4.1149  68.188  5.7041  70.092  5.9420  81.104  3.5165 82.145  3.6167 -1.041008      5.044487  
1 1 1 -13 14  15 o 59.324  1.8646 36.018  2.2101  37.824  3.2134  34.397  3.0445  60.728  2.6458 57.921  2.6281 2.807240       3.729241  
1 1 1 -13 14  16 o 43.920  1.5260 17.953  1.2752  26.154  2.2705  14.174  1.5413  50.557  2.2455 37.283  2.0670 13.27366       3.051983  
1 1 1 -13 14  17 o 43.658  1.8162 19.805  1.5254  19.395  2.5091  20.045  1.9213  43.090  2.9115 44.226  2.1721 -1.136375      3.632468  
1 1 1 -13 14  18 o 9.0505  1.6178 0.8576  0.2823  0.8576  0.2823  ?       ?       9.0505  1.6178 ?       ?      ?              ?         
1 1 1 -13 14  19 o 12.670  1.9321 2.3849  0.4071  2.7487  0.4443  0.4803  1.0165  16.461  1.3495 8.8795  3.6210 7.581583       3.864298  
1 1 1 -13 14  20 o 27.879  1.2795 8.2327  0.6906  9.3475  0.9147  6.7551  1.0530  30.259  1.5114 25.498  2.0649 4.761040       2.558951  
1 1 1 -13 14  21 o 24.398  1.9905 0.0000  0.0000  ?       ?       6.2166  0.9713  ?       ?      24.398  1.9905 ?              ?         
1 1 1 -13 14  22 o 3.7380  1.7057 -0.1687 0.2857  -0.1687 0.2857  ?       ?       3.7380  1.7057 ?       ?      ?              ?         
1 1 1 -13 14  24 o 18.117  1.2563 3.4143  0.4552  3.4143  0.4552  ?       ?       18.117  1.2563 ?       ?      ?              ?         
1 1 1 -13 14  25 o 10.536  1.8752 1.0512  0.3092  0.8850  0.3358  1.9773  0.7927  8.8215  1.9551 12.249  3.2005 -3.427954      3.750410  
1 1 1 -13 14  27 o 9.2274  1.8929 0.9904  0.3373  0.9904  0.3373  ?       ?       9.2274  1.8929 ?       ?      ?              ?         
1 1 1 -13 14  28 f 21.630  1.5037 5.1862  0.6505  5.1862  0.6505  ?       ?       21.630  1.5037 ?       ?      ?              ?         
1 1 1 -13 14  29 o 3.7403  1.3219 -0.6840 0.3243  -0.4591 0.3536  -1.8764 0.8142  3.3880  1.6467 4.0926  2.0683 -0.7045400     2.643789  
1 1 1 -13 15  1  o 98.801  2.9493 97.457  5.7636  90.155  7.5103  107.920 8.9897  94.416  3.9772 103.185 4.3561 -8.768425      5.898666  
1 1 1 -13 15  2  f 28.317  1.4772 8.2849  0.7262  8.5471  0.8468  7.5564  1.4119  29.213  1.4495 27.421  2.5744 1.791121       2.954390  
1 1 1 -13 15  3  o 80.075  2.3913 64.235  3.8081  60.609  5.0720  68.920  5.7654  77.527  3.2711 82.624  3.4889 -5.097343      4.782568  
1 1 1 -13 15  4  o 96.750  2.8946 94.151  5.5643  88.540  7.3791  101.547 8.4718  93.483  3.9467 100.016 4.2352 -6.532951      5.789121  
1 1 1 -13 15  5  o 98.616  2.9568 97.790  5.7852  91.275  7.6229  106.638 8.8841  94.842  4.0188 102.391 4.3383 -7.548965      5.913660  
1 1 1 -13 15  6  o 10.067  1.7920 1.4240  0.3283  1.6434  0.3457  -0.5893 1.0472  12.808  1.3496 7.3253  3.3203 5.482776       3.584079  
1 1 1 -13 15  7  o 121.271 3.6844 149.326 8.8449  137.969 11.555  165.394 13.745  115.924 4.9840 126.618 5.4277 -10.69391      7.368841  
1 1 1 -13 15  8  o 67.560  2.0347 45.846  2.7370  43.566  3.6679  48.711  4.1114  65.695  2.7916 69.425  2.9610 -3.730057      4.069449  
1 1 1 -13 15  9  o 43.481  1.3686 18.693  1.1756  17.098  1.5251  21.029  1.8454  41.244  1.8489 45.718  2.0183 -4.473900      2.737101  
1 1 1 -13 15  10 o 50.647  1.5610 25.510  1.5643  23.534  2.0400  28.330  2.4371  48.319  2.1110 52.976  2.3002 -4.656216      3.122060  
1 1 1 -13 15  11 o 60.628  2.7650 37.095  3.3071  43.260  5.2304  32.989  4.2687  64.664  4.0443 56.592  3.7715 8.071888       5.529943  
1 1 1 -13 15  12 o 36.857  1.6963 13.687  1.2504  13.687  1.2504  ?       ?       36.857  1.6963 ?       ?      ?              ?         
1 1 1 -13 15  13 o 63.527  1.9760 40.463  2.4657  37.086  3.1521  45.787  3.9577  60.275  2.6148 66.779  2.9633 -6.504910      3.951991  
1 1 1 -13 15  14 o 44.898  1.5049 20.509  1.3477  20.629  1.8428  20.371  1.9760  45.069  2.0444 44.728  2.2090 0.3404541      3.009855  
1 1 1 -13 15  15 o 16.637  1.4483 2.7507  0.3546  2.7173  0.3865  2.9289  0.8916  16.431  1.1761 16.842  2.6471 -0.4105778     2.896581  
1 1 1 -13 15  16 o 52.667  1.6927 28.579  1.7805  28.676  2.4574  28.472  2.5834  52.804  2.3269 52.531  2.4589 0.2730408      3.385387  
1 1 1 -13 15  17 o 32.926  1.5663 10.227  0.9791  14.554  1.7572  8.2788  1.1792  37.479  2.3442 28.373  2.0780 9.106121       3.132650  
1 1 1 -13 15  18 o 26.285  1.5253 6.5556  0.6907  6.0259  0.7833  8.4067  1.4643  24.304  1.6115 28.267  2.5901 -3.963291      3.050540  
1 1 1 -13 15  19 o 31.608  1.2938 10.368  0.8014  10.756  1.0469  9.8188  1.2454  32.428  1.6141 30.788  2.0225 1.639557       2.587686  
1 1 1 -13 15  21 o 15.245  1.8940 3.4553  0.4706  4.3662  0.5539  1.0939  0.8919  20.631  1.3425 9.8589  3.5421 10.77182       3.787996  
1 1 1 -13 15  22 o 31.599  1.6112 10.881  1.0065  10.359  1.5159  11.292  1.3460  30.704  2.4686 32.493  2.0712 -1.788477      3.222440  
1 1 1 -13 15  23 o 17.610  1.2592 3.2198  0.4435  3.2198  0.4435  ?       ?       17.610  1.2592 ?       ?      ?              ?         
1 1 1 -13 15  24 o 21.332  1.3292 5.1905  0.5374  5.8492  0.6945  4.2077  0.8483  23.456  1.4804 19.208  2.2081 4.247894       2.658408  
1 1 1 -13 15  25 o 8.7346  3.2744 0.0000  0.0000  ?       ?       1.0504  0.7727  ?       ?      8.7346  3.2744 ?              ?         
1 1 1 -13 15  26 o 11.231  1.7292 1.9218  0.3484  2.2074  0.3935  0.8866  0.7492  14.373  1.3688 8.0888  3.1760 6.284127       3.458451  
1 1 1 -13 15  27 o 16.269  2.5536 0.0000  0.0000  ?       ?       3.3642  0.8309  ?       ?      16.269  2.5536 ?              ?         
1 1 1 -13 15  28 o 14.108  1.5972 2.1198  0.3496  1.8853  0.3858  3.1967  0.8267  13.061  1.4769 15.155  2.8324 -2.094912      3.194350  
1 1 1 -13 16  1  o 25.896  0.9651 6.6127  0.4913  6.1873  0.6305  7.2704  0.7839  24.855  1.2683 26.937  1.4551 -2.081478      1.930281  
1 1 1 -13 16  2  o 39.786  1.7829 15.878  1.4187  15.878  1.4187  ?       ?       39.786  1.7829 ?       ?      ?              ?         
1 1 1 -13 16  3  f 50.989  1.5685 25.751  1.5830  23.673  2.0664  28.702  2.4627  48.545  2.1284 53.433  2.3045 -4.888317      3.136992  
1 1 1 -13 16  4  o 59.836  2.5744 35.899  3.0476  33.732  3.9807  38.968  4.7374  57.720  3.4483 61.951  3.8235 -4.230785      5.148783  
1 1 1 -13 16  5  o 27.587  1.5676 7.8079  0.8147  8.1485  1.0093  7.1707  1.3804  28.496  1.7709 26.679  2.5871 1.817179       3.135191  
1 1 1 -13 16  6  o 83.137  2.5076 68.901  4.1108  62.964  5.3040  77.832  6.5052  78.799  3.3656 87.476  3.7183 -8.677414      5.015223  
1 1 1 -13 16  7  o 31.335  1.5079 9.8520  0.9450  9.8520  0.9450  ?       ?       31.335  1.5079 ?       ?      ?              ?         
1 1 1 -13 16  9  o 97.756  4.3906 100.393 8.4305  90.925  10.771  115.370 13.546  92.345  5.8317 103.167 6.5650 -10.82245      8.781157  
1 1 1 -13 16  10 o 72.039  3.1771 52.667  4.4703  46.939  5.6354  62.389  7.3417  67.131  4.1973 76.947  4.7706 -9.816635      6.354255  
1 1 1 -13 16  11 o 28.646  1.0117 8.1672  0.5760  7.5120  0.7642  9.0293  0.8766  27.334  1.3979 29.959  1.4630 -2.625681      2.023489  
1 1 1 -13 16  12 o 47.438  1.4816 22.763  1.4028  21.949  1.9116  23.713  2.0649  46.534  2.0540 48.342  2.1357 -1.807835      2.963117  
1 1 1 -13 16  13 o 49.195  1.5853 24.696  1.5584  25.418  2.1828  23.945  2.2257  49.953  2.1848 48.437  2.2975 1.515907       3.170531  
1 1 1 -13 16  14 o 17.795  1.3855 3.2492  0.3865  3.2650  0.4304  3.1831  0.8791  18.008  1.1949 17.582  2.5001 0.4262543      2.770958  
1 1 1 -13 16  15 o 5.8752  2.7524 0.0000  0.0000  ?       ?       -0.7450 0.8114  ?       ?      5.8752  2.7524 ?              ?         
1 1 1 -13 16  16 o 23.944  2.0909 0.0000  0.0000  ?       ?       5.8981  1.0013  ?       ?      23.944  2.0909 ?              ?         
1 1 1 -13 16  17 o 26.833  1.5134 6.9832  0.7218  6.4688  0.8334  8.5277  1.4441  25.167  1.6558 28.499  2.5337 -3.332077      3.026754  
1 1 1 -13 16  18 o 33.333  1.3067 11.469  0.8620  13.580  1.2365  9.4731  1.2022  36.400  1.6986 30.266  1.9860 6.133411       2.613313  
1 1 1 -13 16  19 o 15.264  1.9965 3.5832  0.4718  4.2678  0.5308  1.0085  1.0295  20.480  1.2960 10.047  3.7768 10.43383       3.992952  
1 1 1 -13 16  20 o 14.120  2.4274 2.5621  0.4077  2.6076  0.4218  1.9177  1.5886  15.955  1.3218 12.286  4.6715 3.669602       4.854873  
1 1 1 -13 16  21 o 26.939  1.2894 7.8427  0.6603  8.4059  0.8360  6.9087  1.0765  28.501  1.4666 25.377  2.1211 3.124430       2.578740  
1 1 1 -13 16  22 o 19.012  1.3006 3.7509  0.4945  3.7509  0.4945  ?       ?       19.012  1.3006 ?       ?      ?              ?         
1 1 1 -13 16  23 f 13.162  1.7619 2.7578  0.3838  3.2965  0.4370  0.9418  0.8024  17.764  1.2300 8.5590  3.3021 9.205191       3.523790  
1 1 1 -13 16  24 o 8.2293  1.2845 1.0046  0.3258  1.6012  0.3575  -1.9265 0.7923  12.255  1.4583 4.2032  2.1150 8.052245       2.569017  
1 1 1 -13 16  25 o 5.4376  1.6768 0.1573  0.2997  0.2603  0.3245  -0.4398 0.7810  5.3508  2.0925 5.5245  2.6206 -0.1737080     3.353552  
1 1 1 -13 16  28 o 4.8255  1.7166 -1.6755 0.7244  -1.1368 0.8778  -2.8262 1.2828  4.8005  2.3839 4.8505  2.4705 -0.4999733E-01 3.433175  
1 1 1 -13 17  1  o 71.942  2.1637 51.978  3.0977  49.097  4.1391  55.647  4.6706  69.713  2.9687 74.171  3.1485 -4.457520      4.327407  
1 1 1 -13 17  2  o 40.877  2.4504 16.830  2.0032  16.830  2.0032  ?       ?       40.877  2.4504 ?       ?      ?              ?         
1 1 1 -13 17  3  o 55.152  2.3858 30.816  2.6244  30.279  3.5684  31.448  3.8734  54.654  3.2645 55.649  3.4802 -0.9946671     4.771683  
1 1 1 -13 17  4  o 39.764  1.2659 15.868  1.0061  15.451  1.3931  16.323  1.4547  39.219  1.7761 40.309  1.8044 -1.089294      2.531866  
1 1 1 -13 17  5  o 29.095  1.0447 8.4044  0.6045  7.6215  0.8051  9.4161  0.9153  27.560  1.4607 30.631  1.4940 -3.070999      2.089446  
1 1 1 -13 17  6  o 49.654  1.5417 24.820  1.5288  24.128  2.0956  25.607  2.2352  48.923  2.1418 50.385  2.2182 -1.462265      3.083420  
1 1 1 -13 17  7  o 48.967  2.1542 24.194  2.1097  24.194  2.1097  ?       ?       48.967  2.1542 ?       ?      ?              ?         
1 1 1 -13 17  8  o 66.418  2.9186 44.722  3.8123  40.113  4.8811  51.933  6.1049  62.257  3.9201 70.579  4.3249 -8.322365      5.837109  
1 1 1 -13 17  10 o 26.878  1.0013 7.1172  0.5325  6.2035  0.6951  8.4160  0.8287  24.834  1.3994 28.922  1.4326 -4.087517      2.002644  
1 1 1 -13 17  11 o 14.818  1.1888 2.2067  0.3523  2.2067  0.3523  ?       ?       14.818  1.1888 ?       ?      ?              ?         
1 1 1 -13 17  12 o 76.696  2.3875 61.322  3.6461  58.410  4.8902  64.967  5.4713  74.765  3.2704 78.627  3.4793 -3.862000      4.775026  
1 1 1 -13 17  15 o 27.849  1.6693 7.9037  0.8961  11.230  1.3619  5.3635  1.1900  33.051  2.0602 22.648  2.6272 10.40309       3.338662  
1 1 1 -13 17  16 o 15.830  1.2436 2.5367  0.3937  2.5367  0.3937  ?       ?       15.830  1.2436 ?       ?      ?              ?         
1 1 1 -13 17  17 o 31.432  1.3322 10.351  0.8203  11.255  1.0900  9.1690  1.2459  33.155  1.6437 29.708  2.0969 3.446075       2.664369  
1 1 1 -13 17  18 o 10.078  1.4341 1.0376  0.2891  1.0376  0.2891  ?       ?       10.078  1.4341 ?       ?      ?              ?         
1 1 1 -13 17  19 o 5.8405  2.9394 0.0000  0.0000  ?       ?       -3.9912 1.5531  ?       ?      5.8405  2.9394 ?              ?         
1 1 1 -13 17  20 o 14.640  1.4237 1.1894  0.2783  0.8680  0.2916  4.4709  0.9317  8.9836  1.6850 20.297  2.2953 -11.31328      2.847346  
1 1 1 -13 17  21 o 6.9012  1.9159 0.3172  0.2675  0.2576  0.2843  0.7787  0.7907  5.3423  1.9893 8.4601  3.2751 -3.117835      3.831891  
1 1 1 -13 17  22 o 12.465  1.4450 1.6472  0.3602  1.6472  0.3602  ?       ?       12.465  1.4450 ?       ?      ?              ?         
1 1 1 -13 17  23 o 31.200  1.6419 10.508  1.0246  10.508  1.0246  ?       ?       31.200  1.6419 ?       ?      ?              ?         
1 1 1 -13 17  24 o 22.154  1.6558 6.0207  0.6905  7.0424  0.9084  4.6229  1.0625  25.177  1.8041 19.132  2.7769 6.045225       3.311517  
1 1 1 -13 17  25 o 20.727  1.3002 4.5194  0.4706  4.1798  0.5398  5.5943  0.9604  19.750  1.3666 21.705  2.2124 -1.954473      2.600487  
1 1 1 -13 17  26 o 8.3251  1.3486 1.0892  0.3413  1.6510  0.3772  -1.4509 0.8021  12.218  1.5436 4.4324  2.2118 7.785381       2.697149  
1 1 1 -13 17  27 o 6.2230  2.0918 -0.0696 0.7480  0.4936  0.8778  -1.5635 1.4296  6.7241  3.0442 5.7220  2.8698 1.002046       4.183672  
1 1 1 -13 18  1  o 60.244  1.8275 36.586  2.1969  35.059  2.9871  38.385  3.2423  58.891  2.5361 61.596  2.6319 -2.705200      3.654988  
1 1 1 -13 18  2  o 50.961  1.9084 25.722  1.7936  24.846  2.1382  27.802  3.2949  49.646  2.1534 52.277  3.1514 -2.631706      3.816862  
1 1 1 -13 18  3  o 71.484  2.1676 51.465  3.0753  48.141  4.0587  55.945  4.7126  68.845  2.9477 74.123  3.1789 -5.277596      4.335231  
1 1 1 -13 18  4  o 69.817  2.1201 48.785  2.9252  44.719  3.7990  54.706  4.5845  66.354  2.8626 73.281  3.1280 -6.926422      4.240211  
1 1 1 -13 18  5  o 17.625  1.2152 3.1161  0.4284  3.1161  0.4284  ?       ?       17.625  1.2152 ?       ?      ?              ?         
1 1 1 -13 18  6  o 32.896  1.7023 10.856  1.1044  8.5600  1.4877  13.675  1.6483  29.031  2.5623 36.760  2.2419 -7.728998      3.404602  
1 1 1 -13 18  7  o 17.319  0.8673 2.9656  0.2977  2.6854  0.3900  3.3563  0.4607  16.356  1.1923 18.281  1.2599 -1.925255      1.734648  
1 1 1 -13 18  8  o 47.376  1.4793 22.696  1.3997  22.057  1.9196  23.422  2.0454  46.675  2.0563 48.077  2.1272 -1.401955      2.958650  
1 1 1 -13 18  9  o 33.285  1.1319 11.004  0.7461  10.018  0.9753  12.395  1.1585  31.524  1.5469 35.046  1.6528 -3.521921      2.263782  
1 1 1 -13 18  10 o 8.9605  1.1951 0.8508  0.2184  1.5989  0.3205  0.2022  0.2985  12.605  1.2715 5.3160  2.0239 7.289045       2.390165  
1 1 1 -13 18  11 o 44.317  1.9898 20.001  1.7636  20.001  1.7636  ?       ?       44.317  1.9898 ?       ?      ?              ?         
1 1 1 -13 18  13 o 7.8381  1.8523 0.6523  0.2861  0.6523  0.2861  ?       ?       7.8381  1.8523 ?       ?      ?              ?         
1 1 1 -13 18  14 f 14.721  1.9521 3.0676  0.4597  3.6838  0.5263  1.0851  0.9439  19.071  1.3797 10.370  3.6522 8.700937       3.904108  
1 1 1 -13 18  15 o 14.811  0.8887 2.1804  0.2607  2.6313  0.3996  1.8462  0.3440  16.122  1.2393 13.500  1.2740 2.622378       1.777306  
1 1 1 -13 18  16 o 27.344  1.6868 7.7659  0.8769  8.2211  1.5071  7.5329  1.0781  27.737  2.7167 26.950  2.0003 0.7875919      3.373637  
1 1 1 -13 18  17 o 24.613  1.3099 6.5265  0.6171  7.6077  0.8144  5.0685  0.9457  27.255  1.4939 21.970  2.1522 5.285368       2.619873  
1 1 1 -13 18  18 o 9.2359  3.6834 0.7874  1.0222  0.7874  1.0222  ?       ?       9.2359  3.6834 ?       ?      ?              ?         
1 1 1 -13 18  19 o 21.825  2.1902 0.0000  0.0000  ?       ?       5.1333  0.9560  ?       ?      21.825  2.1902 ?              ?         
1 1 1 -13 18  20 o 3.4383  1.6201 -0.2938 0.2923  -0.2938 0.2923  ?       ?       3.4383  1.6201 ?       ?      ?              ?         
1 1 1 -13 18  21 o 7.4824  1.5143 0.7686  0.3061  1.0829  0.3367  -0.7286 0.7349  9.8592  1.7722 5.1056  2.4559 4.753613       3.028521  
1 1 1 -13 18  22 o 16.460  1.3486 2.8506  0.4440  2.8506  0.4440  ?       ?       16.460  1.3486 ?       ?      ?              ?         
1 1 1 -13 18  23 o 22.938  2.0473 6.1073  0.8163  10.948  1.3449  3.2844  1.0270  30.699  2.1905 15.176  3.4594 15.52309       4.094599  
1 1 1 -13 18  24 o 27.072  2.1325 0.0000  0.0000  ?       ?       8.5979  1.1546  ?       ?      27.072  2.1325 ?              ?         
1 1 1 -13 18  25 o 17.057  1.3729 3.1719  0.4684  3.1719  0.4684  ?       ?       17.057  1.3729 ?       ?      ?              ?         
1 1 1 -13 18  26 o 14.604  2.6229 4.3745  0.8744  5.0311  1.0956  3.2223  1.4514  18.540  2.9547 10.668  4.3346 7.872433       5.245835  
1 1 1 -13 19  2  o 25.042  1.0514 6.3319  0.5174  6.4668  0.6761  6.1412  0.8040  25.378  1.3320 24.706  1.6271 0.6720295      2.102782  
1 1 1 -13 19  3  o 31.995  1.4633 10.604  0.8555  9.6895  1.5305  11.019  1.0317  30.894  2.4770 33.095  1.5587 -2.201969      2.926597  
1 1 1 -13 19  4  o 48.632  2.1769 23.241  2.0636  19.976  2.5874  28.947  3.4208  44.192  2.9274 53.073  3.2227 -8.880386      4.353804  
1 1 1 -13 19  5  o 47.152  1.4643 22.379  1.3756  21.136  1.8499  23.915  2.0575  45.709  2.0236 48.595  2.1170 -2.885719      2.928544  
1 1 1 -13 19  6  o 47.364  1.4819 22.036  1.3735  19.574  1.7374  26.137  2.2428  43.981  1.9752 50.748  2.2098 -6.766438      2.963891  
1 1 1 -13 19  7  o 43.385  1.9358 19.064  1.6797  19.064  1.6797  ?       ?       43.385  1.9358 ?       ?      ?              ?         
1 1 1 -13 19  8  o 22.149  1.3473 4.9405  0.5968  4.9405  0.5968  ?       ?       22.149  1.3473 ?       ?      ?              ?         
1 1 1 -13 19  9  o 58.118  2.5486 34.766  2.9624  34.766  2.9624  ?       ?       58.118  2.5486 ?       ?      ?              ?         
1 1 1 -13 19  10 o 25.799  0.9587 6.6378  0.4916  6.0353  0.6521  7.4307  0.7481  24.462  1.3329 27.135  1.3784 -2.672850      1.917480  
1 1 1 -13 19  11 o 30.544  1.0795 9.4551  0.6594  9.5110  0.9320  9.3991  0.9331  30.636  1.5210 30.452  1.5321 0.1835842      2.158917  
1 1 1 -13 19  12 o 29.467  1.5328 8.9803  0.8764  9.0763  1.1166  8.8262  1.4143  29.785  1.8744 29.150  2.4259 0.6346455      3.065690  
1 1 1 -13 19  13 f 21.778  1.2925 0.0000  0.0000  ?       ?       4.8005  0.5630  ?       ?      21.778  1.2925 ?              ?         
1 1 1 -13 19  14 o 16.934  0.8861 2.8472  0.2972  3.3578  0.4602  2.4818  0.3892  18.210  1.2635 15.658  1.2428 2.551434       1.772296  
1 1 1 -13 19  15 o 30.370  1.0898 9.3763  0.6592  8.8110  0.8849  10.082  0.9883  29.363  1.5068 31.377  1.5749 -2.014673      2.179581  
1 1 1 -13 19  16 o 34.319  2.1969 0.0000  0.0000  ?       ?       12.433  1.5079  ?       ?      34.319  2.1969 ?              ?         
1 1 1 -13 19  17 o 23.998  1.3539 6.2492  0.6157  8.3995  0.8689  4.0804  0.8727  28.500  1.5244 19.497  2.2380 9.003696       2.707844  
1 1 1 -13 19  18 o 31.066  1.3360 10.002  0.8126  13.272  1.2380  7.5259  1.0771  35.569  1.7403 26.564  2.0274 9.004869       2.671904  
1 1 1 -13 19  20 o 10.254  1.5589 1.1248  0.3197  1.1248  0.3197  ?       ?       10.254  1.5589 ?       ?      ?              ?         
1 1 1 -13 19  21 o 23.536  1.4848 5.8889  0.6989  5.8889  0.6989  ?       ?       23.536  1.4848 ?       ?      ?              ?         
1 1 1 -13 19  22 o 14.797  2.9826 0.0000  0.0000  ?       ?       2.8782  0.8517  ?       ?      14.797  2.9826 ?              ?         
1 1 1 -13 19  23 o 16.638  2.4410 0.0000  0.0000  ?       ?       3.3943  0.8123  ?       ?      16.638  2.4410 ?              ?         
1 1 1 -13 19  25 o 12.269  1.6430 1.7232  0.4032  1.7232  0.4032  ?       ?       12.269  1.6430 ?       ?      ?              ?         
1 1 1 -13 20  1  o 14.707  1.7381 1.8479  0.3622  2.8689  0.9948  1.6918  0.3889  16.451  3.1361 12.964  1.4998 3.486108       3.476290  
1 1 1 -13 20  2  o 85.211  3.3363 75.280  5.1473  72.343  6.0636  82.857  9.7379  83.410  3.6348 87.012  5.5957 -3.601967      6.672655  
1 1 1 -13 20  3  o 50.257  2.1905 0.0000  0.0000  ?       ?       25.642  2.2017  ?       ?      50.257  2.1905 ?              ?         
1 1 1 -13 20  4  o 53.069  2.3105 28.678  2.4524  28.678  2.4524  ?       ?       53.069  2.3105 ?       ?      ?              ?         
1 1 1 -13 20  5  o 41.455  1.3212 17.305  1.0910  16.311  1.4650  18.543  1.6347  40.139  1.8249 42.771  1.9110 -2.632111      2.642371  
1 1 1 -13 20  6  o 53.515  2.3462 29.284  2.5111  29.284  2.5111  ?       ?       53.515  2.3462 ?       ?      ?              ?         
1 1 1 -13 20  7  f 40.750  1.8587 16.871  1.5148  16.871  1.5148  ?       ?       40.750  1.8587 ?       ?      ?              ?         
1 1 1 -13 20  10 f 21.770  1.5099 5.1419  0.5957  5.6039  0.7268  4.1961  1.0399  23.490  1.5471 20.050  2.5934 3.440229       3.019782  
1 1 1 -13 20  11 f 4.5171  1.8629 0.0000  0.0000  ?       ?       0.0681  0.2721  ?       ?      4.5171  1.8629 ?              ?         
1 1 1 -13 20  12 o 25.785  0.9787 6.7406  0.5043  7.0246  0.7306  6.4822  0.6970  26.301  1.3888 25.268  1.3793 1.033163       1.957357  
1 1 1 -13 20  13 o 37.001  1.7561 14.053  1.2996  14.053  1.2996  ?       ?       37.001  1.7561 ?       ?      ?              ?         
1 1 1 -13 20  14 o 12.677  1.9540 0.9139  0.2879  3.3119  1.1327  0.7482  0.2977  16.997  3.4523 8.3573  1.8312 8.639467       3.907940  
1 1 1 -13 20  15 o 11.455  1.4608 1.3470  0.3347  1.3470  0.3347  ?       ?       11.455  1.4608 ?       ?      ?              ?         
1 1 1 -13 20  16 o 7.9853  1.3424 0.6971  0.2119  0.6128  0.2954  0.7865  0.3041  7.4728  1.9542 8.4978  1.8411 -1.024941      2.684857  
1 1 1 -13 20  17 o 41.635  1.9698 18.436  1.6403  18.436  1.6403  ?       ?       41.635  1.9698 ?       ?      ?              ?         
1 1 1 -13 20  18 o 7.5928  3.2708 0.0000  0.0000  ?       ?       0.3795  0.9012  ?       ?      7.5928  3.2708 ?              ?         
1 1 1 -13 20  19 o 16.823  1.4677 3.2736  0.4107  3.3710  0.4735  2.9779  0.8250  17.906  1.3223 15.740  2.6207 2.165575       2.935429  
1 1 1 -13 20  20 o 22.816  1.5896 6.0772  0.6721  6.3244  0.8278  5.5991  1.1513  24.126  1.7155 21.506  2.6767 2.620712       3.179245  
1 1 1 -13 20  21 o 15.650  1.7240 3.0246  0.4166  3.1061  0.4739  2.7471  0.8741  17.079  1.3874 14.220  3.1566 2.858512       3.448089  
1 1 1 -13 20  22 o 7.8279  3.2417 0.0000  0.0000  ?       ?       0.7985  0.8289  ?       ?      7.8279  3.2417 ?              ?         
1 1 1 -13 20  23 o 8.6165  2.6647 1.4513  0.8340  1.2320  1.0069  1.9306  1.4885  8.2902  3.5100 8.9429  4.0103 -0.6527166     5.329420  
1 1 1 -13 20  24 o 13.284  1.4974 1.9759  0.3978  1.9759  0.3978  ?       ?       13.284  1.4974 ?       ?      ?              ?         
1 1 1 -13 21  1  o 52.165  1.6085 27.694  1.6756  26.654  2.2946  28.882  2.4527  51.131  2.2438 53.198  2.3053 -2.066174      3.216971  
1 1 1 -13 21  2  o 33.030  1.5640 0.0000  0.0000  ?       ?       11.017  1.0331  ?       ?      33.030  1.5640 ?              ?         
1 1 1 -13 21  3  o 38.265  1.7197 0.0000  0.0000  ?       ?       14.828  1.3160  ?       ?      38.265  1.7197 ?              ?         
1 1 1 -13 21  4  o 26.948  0.9747 7.3013  0.5241  7.6837  0.7736  6.9768  0.7126  27.594  1.4017 26.302  1.3547 1.292013       1.949371  
1 1 1 -13 21  5  o 38.374  1.2513 14.946  0.9603  14.800  1.3537  15.094  1.3626  38.185  1.7725 38.564  1.7666 -0.3788109     2.502581  
1 1 1 -13 21  6  o 48.443  2.1732 24.020  2.1055  24.020  2.1055  ?       ?       48.443  2.1732 ?       ?      ?              ?         
1 1 1 -13 21  8  o 29.455  1.5750 9.0914  0.9127  10.230  1.2433  7.7605  1.3441  31.587  1.9680 27.323  2.4597 4.264433       3.150056  
1 1 1 -13 21  10 o 19.692  1.2609 3.9263  0.4966  3.9263  0.4966  ?       ?       19.692  1.2609 ?       ?      ?              ?         
1 1 1 -13 21  11 o 34.976  1.7133 12.521  1.1985  12.521  1.1985  ?       ?       34.976  1.7133 ?       ?      ?              ?         
1 1 1 -13 21  12 o 15.470  1.9186 1.7820  0.3625  3.9081  1.2554  1.5886  0.3786  18.475  3.5238 12.466  1.5187 6.009571       3.837168  
1 1 1 -13 21  13 o 8.7453  1.7729 1.0103  0.3335  -1.0569 1.1335  1.2061  0.3489  6.6617  3.1586 10.829  1.6111 -4.167235      3.545798  
1 1 1 -13 21  14 o 18.935  0.9012 3.6262  0.3395  4.1192  0.5110  3.2368  0.4542  20.075  1.2727 17.795  1.2763 2.280664       1.802404  
1 1 1 -13 21  15 o 15.821  1.2912 0.0000  0.0000  ?       ?       2.5702  0.4086  ?       ?      15.821  1.2912 ?              ?         
1 1 1 -13 21  17 o 11.987  1.4985 0.0000  0.0000  ?       ?       1.5184  0.3592  ?       ?      11.987  1.4985 ?              ?         
1 1 1 -13 21  18 o 19.169  1.0926 3.9268  0.4181  4.2477  0.5998  3.6233  0.5832  19.965  1.5020 18.374  1.5871 1.591656       2.185185  
1 1 1 -13 21  19 o 17.177  2.5383 0.0000  0.0000  ?       ?       3.5389  0.8720  ?       ?      17.177  2.5383 ?              ?         
1 1 1 -13 21  20 o 23.284  1.4756 6.4458  0.6351  8.6921  0.8830  4.0388  0.9141  28.331  1.5584 18.236  2.5062 10.09473       2.951195  
1 1 1 -13 21  22 o 8.2258  2.2155 0.2896  0.6464  2.5930  1.0109  -1.3032 0.8406  11.824  3.7856 4.6272  2.3027 7.197300       4.430940  
1 1 1 -13 21  23 o 10.870  1.3712 2.1321  0.3988  3.1420  0.4631  -0.7668 0.7845  16.898  1.3701 4.8417  2.3756 12.05608       2.742439  
1 1 1 -13 22  1  o 53.472  1.6655 29.068  1.7694  26.955  2.3438  31.868  2.6979  51.275  2.2855 55.668  2.4232 -4.392319      3.331011  
1 1 1 -13 22  2  o 30.336  1.4687 0.0000  0.0000  ?       ?       9.3008  0.8911  ?       ?      30.336  1.4687 ?              ?         
1 1 1 -13 22  3  o 36.364  1.6739 0.0000  0.0000  ?       ?       13.420  1.2174  ?       ?      36.364  1.6739 ?              ?         
1 1 1 -13 22  4  o 28.083  1.3827 0.0000  0.0000  ?       ?       7.9761  0.7766  ?       ?      28.083  1.3827 ?              ?         
1 1 1 -13 22  5  o 35.253  1.6599 12.624  1.1368  11.884  1.4288  13.901  1.8766  33.992  2.1017 36.514  2.5697 -2.521851      3.319724  
1 1 1 -13 22  6  o 31.461  1.5328 9.9577  0.9254  9.3668  1.1424  11.085  1.5781  30.251  1.8882 32.671  2.4151 -2.420084      3.065606  
1 1 1 -13 22  7  o 36.041  1.6753 0.0000  0.0000  ?       ?       13.243  1.2076  ?       ?      36.041  1.6753 ?              ?         
1 1 1 -13 22  8  o 4.9793  1.2766 0.0701  0.1985  -0.2846 0.2762  0.4492  0.2856  3.3896  1.5911 6.5691  1.9968 -3.179553      2.553237  
1 1 1 -13 22  10 o 14.329  2.0134 1.7500  0.3606  3.0174  1.1787  1.6192  0.3787  16.068  3.7354 12.590  1.5040 3.478682       4.026790  
1 1 1 -13 22  11 o 11.079  2.1703 0.7138  0.2834  2.5954  1.1594  0.5943  0.2922  14.729  3.8809 7.4286  1.9443 7.300709       4.340651  
1 1 1 -13 22  12 o 8.8919  1.6985 0.8439  0.2912  0.8439  0.2912  ?       ?       8.8919  1.6985 ?       ?      ?              ?         
1 1 1 -13 22  13 o 7.2594  1.3912 0.5731  0.2093  0.6971  0.3023  0.4588  0.2901  7.9769  1.9159 6.5420  2.0176 1.434960       2.782336  
1 1 1 -13 22  14 o 14.811  1.2518 0.0000  0.0000  ?       ?       2.2493  0.3708  ?       ?      14.811  1.2518 ?              ?         
1 1 1 -13 22  15 o 11.647  4.0591 1.8855  1.1634  1.8855  1.1634  ?       ?       11.647  4.0591 ?       ?      ?              ?         
1 1 1 -13 22  17 o 14.855  1.6698 3.3510  0.6150  6.0251  0.7932  -0.6799 0.9738  23.664  1.6759 6.0468  2.8887 17.61679       3.339642  
1 1 1 -13 22  19 o 9.1412  1.5800 1.2923  0.3220  1.5809  0.3573  0.0457  0.7427  12.118  1.4742 6.1642  2.7949 5.954051       3.159914  
1 1 1 -13 22  20 o 13.801  2.0939 2.6726  1.0233  6.4430  1.3183  -3.0440 1.6233  21.854  3.0161 5.7469  2.9053 16.10739       4.187799  
1 1 1 -13 22  21 o 21.388  1.4913 5.0559  0.6379  5.0559  0.6379  ?       ?       21.388  1.4913 ?       ?      ?              ?         
1 1 1 -13 22  22 o 14.734  1.3537 2.3840  0.3989  2.3840  0.3989  ?       ?       14.734  1.3537 ?       ?      ?              ?         
1 1 1 -13 23  1  o 27.247  1.3445 0.0000  0.0000  ?       ?       7.5121  0.7327  ?       ?      27.247  1.3445 ?              ?         
1 1 1 -13 23  2  o 37.789  1.2333 14.427  0.9270  13.274  1.2340  15.921  1.4042  36.087  1.7098 39.491  1.7779 -3.404461      2.466683  
1 1 1 -13 23  3  o 38.613  1.7716 15.525  1.3626  15.426  1.8443  15.644  2.0218  38.546  2.3923 38.680  2.6135 -0.1338158     3.543101  
1 1 1 -13 23  4  o 38.390  1.2587 15.070  0.9662  14.815  1.3724  15.320  1.3605  38.058  1.8031 38.722  1.7568 -0.6644249     2.517401  
1 1 1 -13 23  5  o 19.647  0.8904 3.9069  0.3498  3.9588  0.5014  3.8578  0.4882  19.773  1.2679 19.522  1.2503 0.2504978      1.780706  
1 1 1 -13 23  6  o 28.739  1.4053 0.0000  0.0000  ?       ?       8.3887  0.8077  ?       ?      28.739  1.4053 ?              ?         
1 1 1 -13 23  7  f 6.1761  1.3723 0.3817  0.1970  0.2207  0.2829  0.5332  0.2745  5.2796  1.9809 7.0726  1.8996 -1.793096      2.744588  
1 1 1 -13 23  8  o 19.677  2.0771 4.9479  0.6538  2.7342  1.1610  5.9759  0.7911  15.221  3.8172 24.134  1.6390 -8.913611      4.154204  
1 1 1 -13 23  9  o 4.9542  1.3801 0.1485  0.2030  0.0733  0.2869  0.2240  0.2873  4.6109  1.9082 5.2974  1.9944 -0.6864920     2.760257  
1 1 1 -13 23  10 o 15.301  0.9174 2.3780  0.2782  1.9637  0.3798  2.8576  0.4086  13.852  1.3708 16.750  1.2197 -2.897801      1.834869  
1 1 1 -13 23  11 o 16.564  1.2807 0.0000  0.0000  ?       ?       2.8100  0.4243  ?       ?      16.564  1.2807 ?              ?         
1 1 1 -13 23  12 o 10.776  1.0956 1.2050  0.2359  1.1330  0.3286  1.2816  0.3388  10.437  1.5741 11.114  1.5244 -0.6765471     2.191283  
1 1 1 -13 23  13 o 28.515  1.5732 8.4825  0.8972  8.4825  0.8972  ?       ?       28.515  1.5732 ?       ?      ?              ?         
1 1 1 -13 23  14 o 16.534  1.3009 2.8482  0.4302  2.8482  0.4302  ?       ?       16.534  1.3009 ?       ?      ?              ?         
1 1 1 -13 23  15 o 7.6860  1.9283 0.7202  0.3415  0.7931  0.3710  0.3161  0.8737  8.1846  2.2134 7.1874  3.1582 0.9972644      3.856639  
1 1 1 -13 23  16 o 14.614  1.3494 2.2436  0.3944  2.2436  0.3944  ?       ?       14.614  1.3494 ?       ?      ?              ?         
1 1 1 -13 23  17 o 13.326  1.8661 2.6055  0.3883  2.8767  0.4355  1.5539  0.8576  16.485  1.3208 10.167  3.4906 6.318398       3.732160  
1 1 1 -13 23  18 o 12.018  2.1187 1.2195  0.3259  3.3764  1.1214  1.0206  0.3405  14.640  3.7983 9.3963  1.8785 5.243555       4.237419  
1 1 1 -13 23  19 o 17.236  0.9715 3.1888  0.3336  3.2086  0.4938  3.1722  0.4525  17.234  1.4326 17.239  1.3125 -0.5382538E-02 1.942918  
1 1 1 -13 23  20 o 10.201  1.6292 1.6863  0.3585  2.0891  0.4099  0.3766  0.7392  13.810  1.4841 6.5924  2.9008 7.218001       3.258444  
1 1 1 -13 24  1  o 25.115  0.9692 5.8664  0.4591  8.1052  0.8375  4.9045  0.5490  28.222  1.4838 22.009  1.2472 6.212545       1.938361  
1 1 1 -13 24  2  o 16.450  1.1858 2.7364  0.3901  2.7364  0.3901  ?       ?       16.450  1.1858 ?       ?      ?              ?         
1 1 1 -13 24  3  o 26.341  0.9662 6.9916  0.5072  6.3617  0.6850  7.7561  0.7546  25.037  1.3679 27.646  1.3648 -2.608925      1.932334  
1 1 1 -13 24  5  o 14.013  0.9267 1.9941  0.2596  1.9292  0.3609  2.0636  0.3736  13.777  1.3100 14.248  1.3110 -0.4716558     1.853337  
1 1 1 -13 24  6  o 12.872  2.0701 2.1664  0.4048  1.1948  1.0730  2.3276  0.4370  10.643  3.8791 15.101  1.4471 -4.457396      4.140260  
1 1 1 -13 24  7  o 7.4930  1.9713 0.0000  0.0000  ?       ?       0.6070  0.2994  ?       ?      7.4930  1.9713 ?              ?         
1 1 1 -13 24  8  f 6.3490  1.1671 0.2662  0.2122  -0.3559 0.2955  0.9285  0.3049  3.3652  1.6037 9.3328  1.6960 -5.967604      2.334182  
1 1 1 -13 24  9  o 19.030  0.8988 3.4179  0.3265  4.7749  0.5772  2.7793  0.3960  21.565  1.3383 16.495  1.2002 5.070244       1.797680  
1 1 1 -13 24  11 o 13.684  0.9686 1.9168  0.2640  2.1604  0.3926  1.7159  0.3566  14.475  1.3563 12.893  1.3831 1.582544       1.937101  
1 1 1 -13 24  12 o 26.497  1.4059 0.0000  0.0000  ?       ?       7.3377  0.7451  ?       ?      26.497  1.4059 ?              ?         
1 1 1 -13 24  13 o 8.3626  1.8436 0.8672  0.3094  0.9165  0.3393  0.6228  0.7549  8.9838  1.9431 7.7415  3.1337 1.242283       3.687228  
1 1 1 -13 24  15 o 29.066  1.2770 9.2667  0.7135  9.5281  1.1844  9.1177  0.8940  29.006  2.0416 29.125  1.5347 -0.1189842     2.554068  
1 1 1 -13 24  16 o 7.5775  2.1954 0.6904  0.3519  0.6904  0.3519  ?       ?       7.5775  2.1954 ?       ?      ?              ?         
1 1 1 -13 24  17 o 4.7328  1.3845 -0.0470 0.2380  0.4232  0.3658  -0.3919 0.3133  6.1523  2.2628 3.3132  1.5961 2.839108       2.769099  
1 1 1 -13 24  18 f 8.6797  1.9440 0.8985  0.3290  0.8985  0.3290  ?       ?       8.6797  1.9440 ?       ?      ?              ?         
1 1 1 -13 24  19 o 5.1950  2.1216 0.2197  0.3495  0.2197  0.3495  ?       ?       5.1950  2.1216 ?       ?      ?              ?         
1 1 1 -13 24  20 o 8.8011  2.0105 0.9614  0.3463  0.9614  0.3463  ?       ?       8.8011  2.0105 ?       ?      ?              ?         
1 1 1 -13 25  1  o 20.556  0.8816 4.2891  0.3623  4.1424  0.5100  4.4387  0.5149  20.197  1.2625 20.915  1.2309 -0.7178059     1.763233  
1 1 1 -13 25  2  o 19.196  0.8701 3.7264  0.3334  3.4639  0.4566  4.0263  0.4880  18.473  1.2358 19.919  1.2251 -1.445734      1.740135  
1 1 1 -13 25  3  o 35.619  1.8038 13.616  1.2769  12.521  1.8548  14.603  1.7604  34.095  2.7200 37.142  2.3698 -3.046780      3.607591  
1 1 1 -13 25  4  o 19.046  1.2558 3.6933  0.4784  3.6933  0.4784  ?       ?       19.046  1.2558 ?       ?      ?              ?         
1 1 1 -13 25  5  o 9.7683  1.5680 0.9840  0.3063  0.9840  0.3063  ?       ?       9.7683  1.5680 ?       ?      ?              ?         
1 1 1 -13 25  6  o 11.761  1.3765 1.4204  0.3238  1.4204  0.3238  ?       ?       11.761  1.3765 ?       ?      ?              ?         
1 1 1 -13 25  7  o 10.606  1.5395 0.0000  0.0000  ?       ?       1.1669  0.3266  ?       ?      10.606  1.5395 ?              ?         
1 1 1 -13 25  9  o 15.255  0.9320 2.3290  0.2802  2.9440  0.4387  1.9056  0.3640  16.915  1.2969 13.596  1.3387 3.318896       1.863922  
1 1 1 -13 25  10 o 8.2157  1.8624 0.7531  0.2990  0.7531  0.2990  ?       ?       8.2157  1.8624 ?       ?      ?              ?         
1 1 1 -13 25  11 o 24.406  1.4899 6.3366  0.7034  9.1086  1.1239  4.5511  0.9020  28.772  1.9531 20.040  2.2505 8.731432       2.979766  
1 1 1 -13 25  12 f 10.094  1.5821 1.0916  0.3194  1.0916  0.3194  ?       ?       10.094  1.5821 ?       ?      ?              ?         
1 1 1 -13 25  13 o 28.886  1.6710 9.0282  0.9654  9.0282  0.9654  ?       ?       28.886  1.6710 ?       ?      ?              ?         
1 1 1 -13 25  14 o 14.520  1.4737 2.2617  0.4280  2.2617  0.4280  ?       ?       14.520  1.4737 ?       ?      ?              ?         
1 1 1 -13 25  16 o 8.7111  1.4013 0.8968  0.2381  0.9320  0.3513  0.8669  0.3239  8.8417  2.0285 8.5805  1.9338 0.2612057      2.802536  
1 1 1 -13 25  17 o 12.818  1.5056 1.8223  0.3860  1.8223  0.3860  ?       ?       12.818  1.5056 ?       ?      ?              ?         
1 1 1 -13 25  18 o 9.7225  1.2775 1.0907  0.2647  2.2447  0.4073  0.2475  0.3482  14.256  1.4287 5.1889  2.1181 9.067140       2.554910  
1 1 1 -13 25  19 o 14.220  1.9198 3.3047  0.5001  4.0993  0.6121  1.7096  0.8673  18.969  1.6135 9.4719  3.4840 9.496664       3.839509  
1 1 1 -13 26  2  o 25.866  1.2850 0.0000  0.0000  ?       ?       6.8461  0.6648  ?       ?      25.866  1.2850 ?              ?         
1 1 1 -13 26  3  o 19.298  0.8463 3.7101  0.3226  3.1499  0.4194  4.5210  0.5046  17.560  1.1943 21.035  1.1994 -3.475574      1.692666  
1 1 1 -13 26  4  o 17.577  1.2376 3.1651  0.4351  3.1651  0.4351  ?       ?       17.577  1.2376 ?       ?      ?              ?         
1 1 1 -13 26  5  o 17.372  1.2204 0.0000  0.0000  ?       ?       3.0905  0.4240  ?       ?      17.372  1.2204 ?              ?         
1 1 1 -13 26  6  f 13.485  1.3469 0.0000  0.0000  ?       ?       1.8732  0.3633  ?       ?      13.485  1.3469 ?              ?         
1 1 1 -13 26  7  o 4.3687  1.3205 -0.0106 0.2102  -0.1490 0.2886  0.1455  0.3066  3.7910  1.7257 4.9464  1.9991 -1.155355      2.640946  
1 1 1 -13 26  8  o 18.615  1.7265 3.6124  0.5458  7.2280  0.9149  1.6144  0.6801  25.908  1.7657 11.323  2.9674 14.58485       3.453019  
1 1 1 -13 26  9  o 7.9489  2.0864 0.0000  0.0000  ?       ?       0.7315  0.3359  ?       ?      7.9489  2.0864 ?              ?         
1 1 1 -13 26  10 o 4.2722  1.9106 0.0000  0.0000  ?       ?       -0.0740 0.3359  ?       ?      4.2722  1.9106 ?              ?         
1 1 1 -13 26  11 o 8.1825  2.0348 0.0000  0.0000  ?       ?       0.7756  0.3320  ?       ?      8.1825  2.0348 ?              ?         
1 1 1 -13 26  12 o 10.438  2.0474 1.5031  0.3748  1.2005  1.1037  1.5426  0.3985  9.0026  3.7351 11.873  1.6781 -2.869996      4.094766  
1 1 1 -13 26  14 o 14.485  3.9203 3.4530  1.1634  3.4530  1.1634  ?       ?       14.485  3.9203 ?       ?      ?              ?         
1 1 1 -13 26  15 o 19.769  0.9219 4.1766  0.3630  4.3483  0.5424  4.0374  0.4885  20.087  1.3502 19.451  1.2557 0.6362991      1.843819  
1 1 1 -13 26  16 o 18.407  1.3375 3.6383  0.4924  3.6383  0.4924  ?       ?       18.407  1.3375 ?       ?      ?              ?         
1 1 1 -13 26  17 o 10.838  1.7523 1.8193  0.3541  2.0202  0.4040  1.1521  0.7362  13.440  1.5028 8.2369  3.1661 5.202984       3.504643  
1 1 1 -13 27  1  o 25.799  1.9764 0.0000  0.0000  ?       ?       7.0771  1.0198  ?       ?      25.799  1.9764 ?              ?         
1 1 1 -13 27  2  o 5.2365  1.4004 0.2053  0.2045  0.0956  0.2752  0.3405  0.3055  4.5768  1.8782 5.8961  2.0777 -1.319265      2.800797  
1 1 1 -13 27  3  o 17.019  1.2355 0.0000  0.0000  ?       ?       2.9748  0.4205  ?       ?      17.019  1.2355 ?              ?         
1 1 1 -13 27  4  o 13.711  1.3003 0.0000  0.0000  ?       ?       1.9455  0.3566  ?       ?      13.711  1.3003 ?              ?         
1 1 1 -13 27  5  o 18.677  1.2877 3.6303  0.4810  3.6303  0.4810  ?       ?       18.677  1.2877 ?       ?      ?              ?         
1 1 1 -13 27  6  o 16.719  1.3498 3.2104  0.4174  3.6136  0.5267  2.5293  0.6845  18.527  1.4214 14.911  2.2952 3.616014       2.699684  
1 1 1 -13 27  7  o 23.391  0.9929 5.3934  0.4425  7.1673  0.7855  4.5686  0.5356  25.909  1.5158 20.874  1.2829 5.034752       1.985834  
1 1 1 -13 27  9  o 13.502  1.3292 1.9204  0.3589  1.9204  0.3589  ?       ?       13.502  1.3292 ?       ?      ?              ?         
1 1 1 -13 27  10 o 13.413  2.1098 1.1334  0.3880  5.1489  1.2804  0.7273  0.4072  19.128  3.4751 7.6979  2.3936 11.42988       4.219669  
1 1 1 -13 27  11 o 21.886  0.9721 5.0816  0.4232  5.3468  0.6383  4.8736  0.5653  22.339  1.4288 21.434  1.3186 0.9050674      1.944253  
1 1 1 -13 27  14 o 3.6951  1.2012 -0.2550 0.2230  -0.6676 0.3351  0.0729  0.2987  3.0001  1.4868 4.3901  1.8869 -1.389955      2.402306  
1 1 1 -13 27  15 o 10.752  1.5016 2.0271  0.3955  2.8165  0.4637  -0.0802 0.7576  15.914  1.4568 5.5897  2.6263 10.32420       3.003241  
1 1 1 -13 27  16 o 9.1312  1.2610 1.3527  0.3833  2.2880  0.4302  -2.2469 0.8439  14.288  1.5054 3.9745  2.0234 10.31348       2.521959  
1 1 1 -13 28  1  o 7.5117  1.1833 0.8029  0.2505  1.2536  0.2812  -0.9262 0.5508  10.970  1.2817 4.0535  1.9894 6.916463       2.366558  
1 1 1 -13 28  2  o 15.403  1.1853 1.9453  0.2913  1.6128  0.3173  3.7249  0.7340  12.438  1.2755 18.367  1.9982 -5.928762      2.370610  
1 1 1 -13 28  3  o 12.496  1.4635 1.8231  0.3084  1.8959  0.3627  1.6329  0.5858  13.428  1.3506 11.563  2.5968 1.864944       2.927075  
1 1 1 -13 28  4  o 18.235  1.1860 0.0000  0.0000  ?       ?       3.4622  0.4325  ?       ?      18.235  1.1860 ?              ?         
1 1 1 -13 28  5  o 24.899  1.2895 0.0000  0.0000  ?       ?       6.4757  0.6421  ?       ?      24.899  1.2895 ?              ?         
1 1 1 -13 28  6  o 8.0398  1.2504 0.6593  0.2151  0.2450  0.2786  1.2713  0.3386  5.1781  1.9600 10.902  1.5531 -5.723443      2.500769  
1 1 1 -13 28  7  o 20.415  2.1739 5.8515  0.7550  3.4974  1.1868  7.4523  0.9786  15.015  3.9129 25.815  1.8954 -10.80031      4.347772  
1 1 1 -13 28  8  o 5.2274  1.4692 0.0377  0.2384  -0.2183 0.2906  0.5638  0.4166  3.5405  1.6561 6.9143  2.4272 -3.373829      2.938394  
1 1 1 -13 28  9  o 17.895  1.2321 3.3773  0.4410  3.3773  0.4410  ?       ?       17.895  1.2321 ?       ?      ?              ?         
1 1 1 -13 28  11 o 10.852  1.6293 0.0000  0.0000  ?       ?       1.3033  0.3536  ?       ?      10.852  1.6293 ?              ?         
1 1 1 -13 28  12 o 13.297  1.4698 1.9468  0.3909  1.9468  0.3909  ?       ?       13.297  1.4698 ?       ?      ?              ?         
1 1 1 -13 28  13 o 8.8809  1.8314 0.9508  0.3045  0.7959  0.3472  1.4675  0.6340  7.9188  2.1408 9.8430  2.9720 -1.924135      3.662738  
1 1 1 -13 28  14 o 8.6054  1.4667 1.1801  0.3331  1.6297  0.3844  -0.1764 0.6676  11.989  1.6029 5.2214  2.4568 6.768062       2.933407  
1 1 1 -13 29  1  o 29.568  2.1815 0.0000  0.0000  ?       ?       9.8670  1.2900  ?       ?      29.568  2.1815 ?              ?         
1 1 1 -13 29  2  o 2.9263  1.0058 -0.4340 0.1892  -0.2561 0.2352  -0.7601 0.3185  3.0260  1.4367 2.8265  1.4081 0.1994560      2.011696  
1 1 1 -13 29  4  o 6.3068  3.0205 -0.5524 1.0819  -0.5524 1.0819  ?       ?       6.3068  3.0205 ?       ?      ?              ?         
1 1 1 -13 29  5  o 8.2219  2.2137 0.5954  0.3405  1.6136  1.0601  0.4783  0.3595  9.9760  3.8095 6.4678  2.2562 3.508199       4.427473  
1 1 1 -13 29  6  o 22.622  1.2618 0.0000  0.0000  ?       ?       5.4057  0.5709  ?       ?      22.622  1.2618 ?              ?         
1 1 1 -13 29  7  f 23.894  0.9916 6.0674  0.4688  6.5539  0.7276  5.7222  0.6129  24.613  1.4780 23.174  1.3224 1.439096       1.983258  
1 1 1 -13 29  9  o 7.5876  2.0819 0.0000  0.0000  ?       ?       0.7072  0.3253  ?       ?      7.5876  2.0819 ?              ?         
1 1 1 -13 29  10 o 11.427  1.2270 1.4808  0.4118  3.9702  0.5760  -1.1214 0.5890  18.979  1.5176 3.8754  1.9284 15.10380       2.453910  
1 1 1 -13 29  11 f 7.2170  1.7872 0.6106  0.2816  0.4880  0.3222  1.0069  0.5794  6.2625  2.1401 8.1715  2.8630 -1.908966      3.574452  
1 1 1 -13 29  12 o 7.0510  1.7949 0.6467  0.2973  0.6011  0.3442  0.7806  0.5898  6.8107  2.2117 7.2913  2.8274 -0.4806418     3.589721  
1 1 1 -13 30  1  f 6.5509  3.0794 -0.2362 1.0440  -0.2362 1.0440  ?       ?       6.5509  3.0794 ?       ?      ?              ?         
1 1 1 -13 30  2  o 4.4900  2.0116 0.0000  0.0000  ?       ?       -0.0534 0.3737  ?       ?      4.4900  2.0116 ?              ?         
1 1 1 -13 30  3  o 10.131  1.5431 0.0000  0.0000  ?       ?       1.1165  0.3127  ?       ?      10.131  1.5431 ?              ?         
1 1 1 -13 30  4  o 2.6418  0.9359 -0.7148 0.2024  -0.7346 0.2670  -0.6881 0.3103  2.4530  1.2342 2.8307  1.4073 -0.3776686     1.871851  
1 1 1 -13 30  5  o 18.728  1.2287 0.0000  0.0000  ?       ?       3.7112  0.4602  ?       ?      18.728  1.2287 ?              ?         
1 1 1 -13 30  6  o 14.741  1.3410 0.0000  0.0000  ?       ?       2.3350  0.3954  ?       ?      14.741  1.3410 ?              ?         
1 1 1 -13 30  7  f 14.599  1.3643 0.0000  0.0000  ?       ?       2.3220  0.3983  ?       ?      14.599  1.3643 ?              ?         
1 1 1 -13 30  8  o 16.420  1.3198 3.0675  0.4022  3.0400  0.4883  3.1255  0.7092  16.709  1.4611 16.131  2.1983 0.5777493      2.639574  
1 1 1 -13 30  9  o 4.7267  1.5197 0.0373  0.2675  0.0652  0.2992  -0.0742 0.5980  4.3003  1.8688 5.1532  2.3970 -0.8529115     3.039413  
1 1 1 -13 30  10 o 5.1024  1.4303 0.0990  0.2943  0.5461  0.3340  -1.4538 0.6224  6.5252  2.1788 3.6795  1.8537 2.845657       2.860648  
1 1 1 -13 31  1  o 4.0182  1.9282 0.0000  0.0000  ?       ?       -0.4559 0.4462  ?       ?      4.0182  1.9282 ?              ?         
1 1 1 -13 31  2  o 11.615  1.1309 1.4571  0.2386  2.3024  0.3706  0.8586  0.3118  14.696  1.2608 8.5342  1.8778 6.161384       2.261787  
1 1 1 -13 31  3  o 12.146  1.0446 1.6573  0.2438  2.1235  0.3432  1.1825  0.3464  14.088  1.2180 10.204  1.6973 3.884741       2.089127  
1 1 1 -13 31  4  o 14.264  1.2550 2.1787  0.3580  2.1787  0.3580  ?       ?       14.264  1.2550 ?       ?      ?              ?         
1 1 1 -13 31  5  o 6.2500  1.6535 0.2691  0.2510  0.0805  0.2856  0.9084  0.5259  4.3706  1.8607 8.1293  2.7339 -3.758668      3.306978  
1 1 1 -13 31  6  o 22.938  1.3674 6.0505  0.6143  7.9275  0.9891  4.8722  0.7837  25.739  1.9214 20.136  1.9460 5.603354       2.734761  
1 1 1 -13 31  7  f 6.5784  1.4362 0.5813  0.2688  0.8939  0.3170  -0.2193 0.5072  8.5683  1.9000 4.5885  2.1543 3.979777       2.872468  
1 1 1 -13 31  8  o 19.276  1.2903 2.9328  0.3826  2.2291  0.4114  7.4361  1.0408  14.137  1.4549 24.415  2.1314 -10.27745      2.580641  
1 1 1 -13 32  1  o 5.1482  1.3332 0.2447  0.2273  0.4991  0.2578  -0.6456 0.4822  6.4332  1.8839 3.8631  1.8870 2.570061       2.666426  
1 1 1 -13 32  2  o 5.1821  1.4456 0.2795  0.2275  0.3943  0.2546  -0.1743 0.5062  5.7155  1.9023 4.6488  2.1771 1.066692       2.891153  
1 1 1 -13 32  3  o 4.3501  1.3249 0.0073  0.2399  0.2658  0.2700  -0.9633 0.5230  5.0322  1.9221 3.6680  1.8241 1.364185       2.649899  
1 1 1 -13 32  4  o 6.8025  1.9838 0.5785  0.2864  0.5785  0.2864  ?       ?       6.8025  1.9838 ?       ?      ?              ?         
1 1 1 -12 -26 6  o 3.7935  1.2645 -0.4322 0.2744  -1.0593 0.4158  0.0519  0.3653  3.0208  1.5204 4.5661  2.0209 -1.545362      2.528939  
1 1 1 -12 -26 7  f 7.4451  1.4613 0.6462  0.2914  -0.0388 0.4118  1.3336  0.4125  4.5441  2.0666 10.346  2.0667 -5.801927      2.922644  
1 1 1 -12 -26 8  o 3.3186  1.1643 -0.8064 0.2932  -0.5428 0.4164  -1.0658 0.4131  3.6288  1.7690 3.0084  1.5144 0.6204510      2.328698  
1 1 1 -12 -26 9  o 7.8475  1.6201 0.7848  0.3040  0.3289  0.4162  1.3062  0.4451  5.6521  2.3129 10.043  2.2693 -4.390781      3.240267  
1 1 1 -12 -26 10 o 9.3085  2.5477 1.2029  0.4879  1.2029  0.4879  ?       ?       9.3085  2.5477 ?       ?      ?              ?         
1 1 1 -12 -26 11 o 4.4569  1.4087 -0.1136 0.2859  -0.6613 0.4528  0.2493  0.3686  3.6652  1.8005 5.2487  2.1669 -1.583507      2.817314  
1 1 1 -12 -26 12 o 6.1093  1.6160 0.3440  0.3192  -0.2320 0.4673  0.8479  0.4370  4.3932  2.0637 7.8254  2.4875 -3.432138      3.232069  
1 1 1 -12 -26 13 o 3.4919  1.7405 -0.9843 0.4900  -0.9843 0.4900  ?       ?       3.4919  1.7405 ?       ?      ?              ?         
1 1 1 -12 -26 14 o 6.0742  2.3639 0.0000  0.0000  ?       ?       0.4465  0.4131  ?       ?      6.0742  2.3639 ?              ?         
1 1 1 -12 -26 15 o 8.9279  1.8577 1.1469  0.3535  1.1134  0.5390  1.1723  0.4682  8.6304  2.7644 9.2254  2.4825 -0.5949583     3.715482  
1 1 1 -12 -26 16 f 7.8435  1.8196 0.8800  0.3615  1.2779  0.5034  0.4564  0.5194  9.5006  2.5823 6.1864  2.5642 3.314201       3.639153  
1 1 1 -12 -25 2  o 3.1340  1.4986 0.0000  0.0000  ?       ?       -0.2727 0.2637  ?       ?      3.1340  1.4986 ?              ?         
1 1 1 -12 -25 3  o 6.9335  1.9797 0.0000  0.0000  ?       ?       0.6019  0.2882  ?       ?      6.9335  1.9797 ?              ?         
1 1 1 -12 -25 4  o 5.6648  1.8678 0.3838  0.2455  0.3838  0.2455  ?       ?       5.6648  1.8678 ?       ?      ?              ?         
1 1 1 -12 -25 5  o 7.4272  1.9945 0.0000  0.0000  ?       ?       0.6718  0.3026  ?       ?      7.4272  1.9945 ?              ?         
1 1 1 -12 -25 6  o 13.088  1.3071 0.0000  0.0000  ?       ?       1.8337  0.3421  ?       ?      13.088  1.3071 ?              ?         
1 1 1 -12 -25 7  o 2.7213  1.3582 0.0000  0.0000  ?       ?       -0.7203 0.3030  ?       ?      2.7213  1.3582 ?              ?         
1 1 1 -12 -25 8  o 2.5951  1.3058 0.0000  0.0000  ?       ?       -0.8307 0.3048  ?       ?      2.5951  1.3058 ?              ?         
1 1 1 -12 -25 9  o 5.7728  2.2819 0.0000  0.0000  ?       ?       0.3610  0.3891  ?       ?      5.7728  2.2819 ?              ?         
1 1 1 -12 -25 10 o 7.7623  1.5177 0.6855  0.2272  0.6855  0.2272  ?       ?       7.7623  1.5177 ?       ?      ?              ?         
1 1 1 -12 -25 11 o 8.8101  1.6978 0.0000  0.0000  ?       ?       0.9026  0.2885  ?       ?      8.8101  1.6978 ?              ?         
1 1 1 -12 -25 12 o 6.5412  1.6561 0.5013  0.2170  0.5013  0.2170  ?       ?       6.5412  1.6561 ?       ?      ?              ?         
1 1 1 -12 -25 13 o 3.2634  1.6431 -1.2433 0.4869  -1.2433 0.4869  ?       ?       3.2634  1.6431 ?       ?      ?              ?         
1 1 1 -12 -25 14 o 3.9714  1.3398 -0.4336 0.3079  -0.8883 0.4958  -0.1482 0.3927  3.6668  1.8151 4.2760  1.9711 -0.6092463     2.679508  
1 1 1 -12 -25 15 o 5.2703  1.6353 0.0865  0.3333  -0.0422 0.4651  0.2224  0.4779  4.8994  2.2171 5.6412  2.4043 -0.7418227     3.270560  
1 1 1 -12 -25 16 o 8.6517  1.6475 0.9228  0.3548  0.1846  0.4940  1.7096  0.5100  5.5527  2.4071 11.751  2.2502 -6.197987      3.295089  
1 1 1 -12 -25 17 o 9.0349  1.7681 0.9926  0.3638  1.9573  0.5956  0.4183  0.4595  12.024  2.5537 6.0461  2.4460 5.977449       3.536113  
1 1 1 -12 -25 18 o 4.0506  1.9725 -0.5802 0.5127  -0.5802 0.5127  ?       ?       4.0506  1.9725 ?       ?      ?              ?         
1 1 1 -12 -25 19 o 6.1312  1.8247 0.4114  0.3809  0.3983  0.5291  0.4255  0.5487  6.0776  2.5573 6.1848  2.6034 -0.1071386     3.649367  
1 1 1 -12 -25 20 o 4.1745  1.4328 -0.6127 0.3882  -1.1134 0.6086  -0.2691 0.5041  3.8852  1.9370 4.4638  2.1117 -0.5786054     2.865549  
1 1 1 -12 -24 1  o 3.9803  1.1865 -0.1354 0.1849  -0.4597 0.2452  0.2914  0.2813  2.6626  1.3115 5.2979  1.9777 -2.635382      2.373041  
1 1 1 -12 -24 3  o 5.7791  1.3498 0.3891  0.1791  0.3797  0.2320  0.4030  0.2817  5.7021  1.8122 5.8562  2.0009 -0.1540818     2.699529  
1 1 1 -12 -24 4  o 4.4616  1.8619 0.0000  0.0000  ?       ?       0.1111  0.2767  ?       ?      4.4616  1.8619 ?              ?         
1 1 1 -12 -24 5  o 10.030  1.2873 1.0705  0.2582  1.0705  0.2582  ?       ?       10.030  1.2873 ?       ?      ?              ?         
1 1 1 -12 -24 8  o 5.9836  1.3695 0.4037  0.1824  0.3761  0.2300  0.4505  0.2995  5.7455  1.8015 6.2217  2.0631 -0.4762301     2.738908  
1 1 1 -12 -24 10 o 2.5165  1.2688 0.0000  0.0000  ?       ?       -0.8555 0.2934  ?       ?      2.5165  1.2688 ?              ?         
1 1 1 -12 -24 11 o 5.1281  1.2769 0.2606  0.1600  0.1942  0.2030  0.3694  0.2598  4.5284  1.6821 5.7279  1.9215 -1.199500      2.553757  
1 1 1 -12 -24 12 o 7.0195  1.2247 0.5029  0.1762  0.2714  0.2203  0.9142  0.2937  5.0581  1.7661 8.9809  1.6972 -3.922821      2.449402  
1 1 1 -12 -24 13 o 9.9861  1.0169 0.9925  0.1874  0.6519  0.2325  1.6231  0.3164  7.6086  1.5807 12.364  1.2796 -4.755021      2.033713  
1 1 1 -12 -24 14 o 4.3579  1.2110 -0.0423 0.1736  -0.2956 0.2171  0.4071  0.2892  2.7471  1.3247 5.9688  2.0276 -3.221712      2.421940  
1 1 1 -12 -24 15 f 2.7673  1.3054 -0.1903 0.1909  -0.1903 0.1909  ?       ?       2.7673  1.3054 ?       ?      ?              ?         
1 1 1 -12 -24 16 o 7.7525  1.8737 0.0000  0.0000  ?       ?       0.7062  0.2877  ?       ?      7.7525  1.8737 ?              ?         
1 1 1 -12 -24 17 f 6.8942  1.5592 0.5404  0.2100  0.5404  0.2100  ?       ?       6.8942  1.5592 ?       ?      ?              ?         
1 1 1 -12 -24 18 o 12.800  1.2288 0.0000  0.0000  ?       ?       1.7563  0.3146  ?       ?      12.800  1.2288 ?              ?         
1 1 1 -12 -24 19 o 7.0978  1.8914 0.6442  0.3661  0.7664  0.5408  0.5408  0.4974  7.5183  2.7525 6.6773  2.5949 0.8410625      3.782871  
1 1 1 -12 -24 20 o 7.7297  1.8061 0.6655  0.4030  1.4869  0.5772  -0.1163 0.5631  10.367  2.7414 5.0927  2.3523 5.273967       3.612277  
1 1 1 -12 -24 21 o 8.8284  2.7502 0.0000  0.0000  ?       ?       1.1594  0.5372  ?       ?      8.8284  2.7502 ?              ?         
1 1 1 -12 -24 22 o 6.3117  1.8369 -0.0085 0.4427  1.2352  0.6836  -0.9068 0.5810  8.6426  3.1015 3.9808  1.9692 4.661752       3.673787  
1 1 1 -12 -23 1  f 12.372  0.8346 1.5997  0.2051  1.5110  0.2717  1.7172  0.3126  12.002  1.1318 12.742  1.2268 -0.7404928     1.669108  
1 1 1 -12 -23 3  o 9.4556  1.4704 0.0000  0.0000  ?       ?       0.9643  0.2781  ?       ?      9.4556  1.4704 ?              ?         
1 1 1 -12 -23 4  o 5.7182  1.9082 0.0000  0.0000  ?       ?       0.3639  0.2562  ?       ?      5.7182  1.9082 ?              ?         
1 1 1 -12 -23 5  o 6.7796  1.2232 0.5422  0.1716  0.6777  0.2272  0.3620  0.2620  7.8338  1.5036 5.7254  1.9297 2.108413       2.446355  
1 1 1 -12 -23 6  o 9.7773  1.2963 1.0098  0.2535  1.0098  0.2535  ?       ?       9.7773  1.2963 ?       ?      ?              ?         
1 1 1 -12 -23 7  o 4.5498  1.2607 0.1346  0.1604  0.0619  0.1963  0.2807  0.2784  3.7846  1.5730 5.3151  1.9707 -1.530591      2.521486  
1 1 1 -12 -23 8  o 10.968  1.0889 1.2502  0.2388  1.2502  0.2388  ?       ?       10.968  1.0889 ?       ?      ?              ?         
1 1 1 -12 -23 9  o 10.539  2.2341 0.0000  0.0000  ?       ?       1.3247  0.4566  ?       ?      10.539  2.2341 ?              ?         
1 1 1 -12 -23 10 o 7.8484  1.4219 0.6731  0.2150  0.6731  0.2150  ?       ?       7.8484  1.4219 ?       ?      ?              ?         
1 1 1 -12 -23 11 o 6.9891  0.8599 0.1168  0.1593  -0.3886 0.1872  1.4410  0.3030  2.2919  1.1299 11.686  1.2966 -9.394567      1.719795  
1 1 1 -12 -23 13 o 7.8371  1.2788 0.7627  0.1885  0.8641  0.2226  0.5060  0.3543  9.0699  1.2271 6.6044  2.2439 2.465451       2.557506  
1 1 1 -12 -23 14 o 6.1048  1.3097 0.2288  0.1707  0.0432  0.1940  0.8657  0.3593  3.6756  1.5476 8.5341  2.1133 -4.858433      2.619337  
1 1 1 -12 -23 15 o 12.089  0.8404 1.4696  0.1986  1.2495  0.2506  1.8412  0.3256  10.940  1.1454 13.237  1.2300 -2.297194      1.680760  
1 1 1 -12 -23 16 o 4.5717  1.6058 0.2114  0.1824  0.2114  0.1824  ?       ?       4.5717  1.6058 ?       ?      ?              ?         
1 1 1 -12 -23 17 o 5.1675  1.9422 0.0000  0.0000  ?       ?       0.2611  0.2722  ?       ?      5.1675  1.9422 ?              ?         
1 1 1 -12 -23 18 o 7.1484  1.5489 0.5747  0.2152  0.5747  0.2152  ?       ?       7.1484  1.5489 ?       ?      ?              ?         
1 1 1 -12 -23 19 o 6.8334  1.0112 0.5329  0.1734  1.0594  0.2363  -0.0815 0.2552  10.030  1.1777 3.6365  1.6441 6.393795       2.022427  
1 1 1 -12 -23 20 o 3.8527  1.0974 -0.1034 0.1563  -0.4062 0.2063  0.3042  0.2394  2.4253  1.1945 5.2801  1.8412 -2.854852      2.194749  
1 1 1 -12 -23 21 o 4.0031  1.6831 0.0788  0.2289  0.0788  0.2289  ?       ?       4.0031  1.6831 ?       ?      ?              ?         
1 1 1 -12 -23 22 o 8.4403  1.3320 0.7646  0.2249  0.7646  0.2249  ?       ?       8.4403  1.3320 ?       ?      ?              ?         
1 1 1 -12 -23 23 o 7.0586  2.0207 0.7185  0.4527  0.5144  0.6728  0.8875  0.6120  6.5310  2.8198 7.5862  2.8952 -1.055184      4.041496  
1 1 1 -12 -23 24 o 8.2372  1.9509 0.6576  0.4731  2.1420  0.7526  -0.3125 0.6084  11.653  3.1528 4.8218  2.2987 6.830819       3.901771  
1 1 1 -12 -22 1  o 13.319  1.0597 1.8978  0.2759  1.4191  0.3756  2.4583  0.4065  11.406  1.6467 15.231  1.3343 -3.825300      2.119411  
1 1 1 -12 -22 2  o 15.398  1.0394 2.2699  0.3024  3.5474  0.5451  1.7023  0.3634  18.172  1.4999 12.623  1.4393 5.549253       2.078821  
1 1 1 -12 -22 3  o 7.2637  1.4703 0.5097  0.2322  1.0278  0.3992  0.2448  0.2854  9.3384  2.1757 5.1890  1.9781 4.149436       2.940542  
1 1 1 -12 -22 4  f 4.6593  1.3738 0.0880  0.2189  -0.0874 0.3449  0.2062  0.2833  4.2973  1.9287 5.0212  1.9569 -0.7238994     2.747561  
1 1 1 -12 -22 5  o 15.340  1.0646 2.4544  0.3205  1.8766  0.4274  3.1973  0.4846  13.245  1.6133 17.435  1.3896 -4.190840      2.129242  
1 1 1 -12 -22 6  o 4.5097  1.3660 0.0087  0.2307  -0.2186 0.3478  0.1873  0.3084  3.9736  1.8405 5.0459  2.0191 -1.072335      2.732086  
1 1 1 -12 -22 7  o 4.7681  1.4048 0.0620  0.2273  0.2788  0.3473  -0.1003 0.3005  5.5816  2.1686 3.9547  1.7863 1.626914       2.809561  
1 1 1 -12 -22 8  o 6.4606  1.5946 0.4628  0.2536  0.4880  0.3710  0.4407  0.3473  6.5932  2.2929 6.3281  2.2167 0.2651029      3.189159  
1 1 1 -12 -22 9  o 6.3443  1.3460 0.2239  0.2536  0.9738  0.3742  -0.4132 0.3449  9.1507  2.0896 3.5378  1.6970 5.612959       2.691922  
1 1 1 -12 -22 10 o 4.6546  1.0165 0.1479  0.1502  0.4610  0.1892  -0.3846 0.2468  6.4649  1.4927 2.8442  1.3803 3.620712       2.033059  
1 1 1 -12 -22 11 o 17.204  0.7224 3.0497  0.2478  3.0380  0.3371  3.0633  0.3654  17.188  0.9806 17.219  1.0610 -0.3103065E-01 1.444752  
1 1 1 -12 -22 12 o 6.2948  1.0488 0.4560  0.1498  0.7226  0.2000  0.1146  0.2263  8.3254  1.2009 4.2642  1.7199 4.061161       2.097666  
1 1 1 -12 -22 14 o 12.134  0.7850 1.5036  0.1863  1.4373  0.2375  1.6096  0.3003  11.826  1.0040 12.441  1.2070 -0.6142712     1.569989  
1 1 1 -12 -22 15 o 11.183  0.8263 1.3086  0.1824  1.3987  0.2453  1.1971  0.2730  11.655  1.0523 10.711  1.2742 0.9444056      1.652554  
1 1 1 -12 -22 17 o 7.6871  1.7882 0.0000  0.0000  ?       ?       0.6725  0.2700  ?       ?      7.6871  1.7882 ?              ?         
1 1 1 -12 -22 18 o 3.5972  1.1590 -0.0930 0.1648  -0.1031 0.1936  -0.0664 0.3140  3.0794  1.4049 4.1151  1.8437 -1.035728      2.317980  
1 1 1 -12 -22 19 o 5.6378  1.0185 0.3474  0.1645  0.6603  0.2018  -0.2726 0.2841  7.9119  1.2752 3.3638  1.5885 4.548099       2.037000  
1 1 1 -12 -22 21 o 10.254  1.2741 0.0000  0.0000  ?       ?       1.1159  0.2613  ?       ?      10.254  1.2741 ?              ?         
1 1 1 -12 -22 22 o 5.3698  1.6713 0.3245  0.1985  0.3245  0.1985  ?       ?       5.3698  1.6713 ?       ?      ?              ?         
1 1 1 -12 -22 23 o 11.937  1.2266 1.1460  0.2039  0.9850  0.2159  2.4793  0.6213  9.6445  1.1191 14.230  2.1831 -4.585508      2.453218  
1 1 1 -12 -22 24 o 5.4098  1.8335 0.0000  0.0000  ?       ?       0.3277  0.2365  ?       ?      5.4098  1.8335 ?              ?         
1 1 1 -12 -22 25 o 4.5584  1.1259 0.1991  0.1505  0.3785  0.1912  -0.0933 0.2440  5.6707  1.6103 3.4462  1.5740 2.224515       2.251774  
1 1 1 -12 -22 26 o 7.9321  2.0204 0.7234  0.4809  1.8935  0.7474  -0.1032 0.6282  10.672  3.2279 5.1927  2.4307 5.478982       4.040709  
1 1 1 -12 -21 2  o 6.7734  1.1489 0.5040  0.1524  0.4539  0.1997  0.5740  0.2360  6.3885  1.5717 7.1582  1.6761 -0.7696767     2.297731  
1 1 1 -12 -21 3  o 9.2108  1.3386 0.0000  0.0000  ?       ?       0.8889  0.2466  ?       ?      9.2108  1.3386 ?              ?         
1 1 1 -12 -21 4  o 27.017  0.9043 7.5743  0.4877  8.1237  0.7167  7.1008  0.6654  27.922  1.2834 26.112  1.2742 1.809473       1.808532  
1 1 1 -12 -21 5  o 5.4079  1.2017 0.3218  0.1494  0.3971  0.1871  0.1896  0.2479  6.0163  1.5467 4.7996  1.8396 1.216633       2.403394  
1 1 1 -12 -21 6  o 6.7946  1.7757 0.0000  0.0000  ?       ?       0.5117  0.2440  ?       ?      6.7946  1.7757 ?              ?         
1 1 1 -12 -21 7  o 16.320  0.7010 2.5627  0.2198  2.1998  0.2691  3.2900  0.3810  14.707  0.9150 17.933  1.0624 -3.226230      1.402083  
1 1 1 -12 -21 8  o 22.370  0.9725 5.0354  0.3938  4.8365  0.4632  5.5547  0.7484  21.755  1.0645 22.986  1.6279 -1.231573      1.945054  
1 1 1 -12 -21 9  o 7.8121  1.0361 0.7509  0.1588  1.1806  0.2118  0.1991  0.2400  10.767  0.9835 4.8568  1.8240 5.910618       2.072285  
1 1 1 -12 -21 10 f 11.118  1.0102 1.2599  0.2246  1.2599  0.2246  ?       ?       11.118  1.0102 ?       ?      ?              ?         
1 1 1 -12 -21 11 o 7.2657  1.6054 0.0000  0.0000  ?       ?       0.5740  0.2271  ?       ?      7.2657  1.6054 ?              ?         
1 1 1 -12 -21 12 o 5.0107  1.0631 0.1494  0.1286  -0.0302 0.1558  0.5339  0.2279  3.0386  1.3345 6.9829  1.6552 -3.944372      2.126101  
1 1 1 -12 -21 13 o 7.1176  1.0397 0.6027  0.1550  0.9517  0.2077  0.1640  0.2329  9.6323  1.0780 4.6030  1.7782 5.029280       2.079458  
1 1 1 -12 -21 14 o 15.717  1.8431 2.6737  0.5794  2.6737  0.5794  ?       ?       15.717  1.8431 ?       ?      ?              ?         
1 1 1 -12 -21 15 o 6.3631  1.6217 0.3990  0.2956  -0.0636 0.4934  0.6578  0.3691  5.1957  2.3200 7.5304  2.2665 -2.334683      3.243354  
1 1 1 -12 -21 16 f 3.9172  1.0941 0.0966  0.1324  0.1811  0.1596  -0.0905 0.2373  4.3086  1.5031 3.5258  1.5903 0.7827983      2.188214  
1 1 1 -12 -21 17 o 5.3012  1.1342 0.3213  0.1428  0.4390  0.1756  0.0910  0.2456  6.3263  1.4223 4.2761  1.7673 2.050203       2.268483  
1 1 1 -12 -21 18 o 3.2925  1.4182 0.0010  0.1694  0.0010  0.1694  ?       ?       3.2925  1.4182 ?       ?      ?              ?         
1 1 1 -12 -21 19 f 9.1828  1.0991 0.8714  0.2019  0.8714  0.2019  ?       ?       9.1828  1.0991 ?       ?      ?              ?         
1 1 1 -12 -21 20 o 2.9680  1.4136 0.0000  0.0000  ?       ?       -0.2543 0.2293  ?       ?      2.9680  1.4136 ?              ?         
1 1 1 -12 -21 22 o 5.3829  1.0351 0.2823  0.1625  0.6343  0.2073  -0.2796 0.2619  7.5982  1.4167 3.1677  1.5096 4.430455       2.070250  
1 1 1 -12 -21 23 o 7.0086  1.6032 0.0759  0.1711  -0.0429 0.1776  1.6103  0.6382  3.1409  1.3974 10.876  2.8858 -7.735371      3.206355  
1 1 1 -12 -21 24 o 6.0291  1.4944 0.4100  0.1795  0.4100  0.1795  ?       ?       6.0291  1.4944 ?       ?      ?              ?         
1 1 1 -12 -21 25 o 7.0216  0.9180 0.5575  0.1707  1.2520  0.2346  -0.2246 0.2489  10.894  1.0766 3.1497  1.4873 7.743914       1.836062  
1 1 1 -12 -21 26 o 3.7459  1.1172 -0.0220 0.1468  -0.1590 0.1845  0.2152  0.2426  2.7700  1.3003 4.7218  1.8171 -1.951788      2.234398  
1 1 1 -12 -21 27 o 11.932  0.7971 1.5223  0.1894  1.5874  0.2603  1.4490  0.2761  12.244  1.0630 11.619  1.1880 0.6256161      1.594139  
1 1 1 -12 -20 1  o 9.5518  1.1703 0.9409  0.2236  0.9409  0.2236  ?       ?       9.5518  1.1703 ?       ?      ?              ?         
1 1 1 -12 -20 3  o 11.520  1.0870 0.0000  0.0000  ?       ?       1.3533  0.2504  ?       ?      11.520  1.0870 ?              ?         
1 1 1 -12 -20 6  o 5.1746  1.1280 0.2191  0.1350  0.0748  0.1685  0.4775  0.2255  3.7160  1.4902 6.6331  1.6938 -2.917046      2.255995  
1 1 1 -12 -20 7  o 21.439  0.7446 4.6776  0.3192  4.7640  0.4518  4.5915  0.4511  21.640  1.0438 21.239  1.0620 0.4015751      1.489145  
1 1 1 -12 -20 9  o 7.7371  0.9388 0.5759  0.1368  0.3867  0.1705  0.9168  0.2289  6.0063  1.4367 9.4679  1.2090 -3.461592      1.877692  
1 1 1 -12 -20 10 o 13.129  0.9421 1.7476  0.2474  1.7476  0.2474  ?       ?       13.129  0.9421 ?       ?      ?              ?         
1 1 1 -12 -20 11 o 13.233  0.6778 1.7694  0.1788  1.6946  0.2414  1.8604  0.2662  12.929  0.9333 13.537  0.9832 -0.6075811     1.355632  
1 1 1 -12 -20 12 o 7.3162  1.1200 0.5460  0.1639  0.5460  0.1639  ?       ?       7.3162  1.1200 ?       ?      ?              ?         
1 1 1 -12 -20 13 o 6.8895  1.0151 0.5791  0.1306  0.7242  0.1595  0.2844  0.2273  8.4495  0.9439 5.3295  1.7974 3.120009       2.030186  
1 1 1 -12 -20 14 o 17.666  0.7045 3.1589  0.2484  3.4178  0.3642  2.9337  0.3397  18.342  0.9928 16.991  0.9997 1.350506       1.408949  
1 1 1 -12 -20 15 o 18.086  0.9928 0.0000  0.0000  ?       ?       3.3237  0.3591  ?       ?      18.086  0.9928 ?              ?         
1 1 1 -12 -20 16 o 10.697  0.7921 1.1768  0.1618  1.6613  0.2381  0.7611  0.2205  12.793  0.9307 8.6015  1.2820 4.191197       1.584149  
1 1 1 -12 -20 17 o 7.4597  0.9134 0.5572  0.1269  0.4998  0.1547  0.6756  0.2220  6.9818  1.1077 7.9376  1.4526 -0.9558449     1.826786  
1 1 1 -12 -20 18 o 15.807  1.2918 2.7110  0.4041  2.2590  0.5645  3.1860  0.5786  14.357  1.9660 17.258  1.6764 -2.900500      2.583694  
1 1 1 -12 -20 19 o 10.486  1.7135 1.2138  0.3786  2.0742  0.5956  0.6305  0.4904  13.558  2.1966 7.4139  2.6304 6.144594       3.426920  
1 1 1 -12 -20 21 o 6.5090  1.8099 0.0000  0.0000  ?       ?       0.4761  0.2440  ?       ?      6.5090  1.8099 ?              ?         
1 1 1 -12 -20 22 o 6.5172  1.8915 0.0000  0.0000  ?       ?       0.4874  0.2610  ?       ?      6.5172  1.8915 ?              ?         
1 1 1 -12 -20 23 f 8.8430  2.8847 0.0000  0.0000  ?       ?       1.0383  0.5855  ?       ?      8.8430  2.8847 ?              ?         
1 1 1 -12 -20 24 o 5.0248  1.1108 0.2883  0.1409  0.4156  0.1698  0.0079  0.2521  6.1170  1.4153 3.9326  1.7124 2.184398       2.221575  
1 1 1 -12 -20 25 o 5.8961  1.5620 0.3936  0.1872  0.3936  0.1872  ?       ?       5.8961  1.5620 ?       ?      ?              ?         
1 1 1 -12 -20 26 o 8.2129  1.2396 0.7221  0.2036  0.7221  0.2036  ?       ?       8.2129  1.2396 ?       ?      ?              ?         
1 1 1 -12 -20 27 o 10.317  0.9533 1.1568  0.1811  1.6585  0.2679  0.7348  0.2457  12.580  1.0646 8.0529  1.5818 4.527465       1.906685  
1 1 1 -12 -20 28 o 2.7497  1.2684 -0.0994 0.1630  -0.0994 0.1630  ?       ?       2.7497  1.2684 ?       ?      ?              ?         
1 1 1 -12 -19 1  o 11.756  0.7238 1.4130  0.1671  1.4492  0.2186  1.3621  0.2594  11.958  0.9139 11.554  1.1226 0.4041996      1.447511  
1 1 1 -12 -19 2  o 11.247  0.9397 1.2821  0.2114  1.2821  0.2114  ?       ?       11.247  0.9397 ?       ?      ?              ?         
1 1 1 -12 -19 3  o 10.134  0.8889 1.0385  0.1802  1.0385  0.1802  ?       ?       10.134  0.8889 ?       ?      ?              ?         
1 1 1 -12 -19 4  o 9.1727  1.2732 0.0000  0.0000  ?       ?       0.8593  0.2336  ?       ?      9.1727  1.2732 ?              ?         
1 1 1 -12 -19 5  o 24.880  1.1706 0.0000  0.0000  ?       ?       6.2949  0.5825  ?       ?      24.880  1.1706 ?              ?         
1 1 1 -12 -19 6  o 17.924  0.7881 3.1769  0.2721  3.5636  0.4611  2.9704  0.3370  18.711  1.2321 17.138  0.9831 1.573320       1.576275  
1 1 1 -12 -19 7  o 12.908  0.8390 1.4597  0.1950  1.1981  0.2241  2.2751  0.3957  10.881  1.0299 14.936  1.3247 -4.055516      1.677993  
1 1 1 -12 -19 8  o 4.6781  1.1845 0.0993  0.1378  -0.0128 0.1619  0.3930  0.2621  3.2090  1.3844 6.1471  1.9223 -2.938138      2.368925  
1 1 1 -12 -19 9  o 22.097  1.0172 4.9651  0.4456  4.7907  0.5884  5.1997  0.6825  21.671  1.3576 22.522  1.5151 -0.8517170     2.034315  
1 1 1 -12 -19 10 o 11.033  0.8073 1.2084  0.1692  1.1537  0.2068  1.3191  0.2942  10.686  0.9675 11.381  1.2927 -0.6947784     1.614651  
1 1 1 -12 -19 11 o 5.4509  1.0577 0.3049  0.1136  0.2859  0.1387  0.3434  0.1981  5.1967  1.3294 5.7052  1.6454 -0.5085497     2.115332  
1 1 1 -12 -19 12 o 18.202  0.6790 3.3201  0.2459  3.0668  0.3283  3.6443  0.3713  17.421  0.9422 18.983  0.9780 -1.561934      1.358035  
1 1 1 -12 -19 13 o 8.0218  0.8004 0.6254  0.1246  0.5444  0.1550  0.7733  0.2094  7.3274  1.0579 8.7162  1.2014 -1.388805      1.600808  
1 1 1 -12 -19 14 o 18.168  0.7139 3.3387  0.2587  3.0117  0.3582  3.6953  0.3740  17.232  1.0393 19.103  0.9789 -1.870756      1.427717  
1 1 1 -12 -19 15 f 10.244  0.9080 1.0616  0.1860  1.0616  0.1860  ?       ?       10.244  0.9080 ?       ?      ?              ?         
1 1 1 -12 -19 16 o 6.6648  0.9626 0.4866  0.1219  0.5512  0.1554  0.3831  0.1966  7.3614  1.0556 5.9682  1.6100 1.393206       1.925224  
1 1 1 -12 -19 17 o 19.149  1.0833 0.0000  0.0000  ?       ?       3.7363  0.4149  ?       ?      19.149  1.0833 ?              ?         
1 1 1 -12 -19 18 o 11.391  0.7875 1.2768  0.1698  1.9898  0.2667  0.7905  0.2203  14.003  0.9524 8.7794  1.2545 5.223704       1.575065  
1 1 1 -12 -19 19 o 17.091  0.9936 0.0000  0.0000  ?       ?       2.9731  0.3396  ?       ?      17.091  0.9936 ?              ?         
1 1 1 -12 -19 21 o 15.106  1.0327 0.0000  0.0000  ?       ?       2.3460  0.3120  ?       ?      15.106  1.0327 ?              ?         
1 1 1 -12 -19 22 o 11.253  1.6846 1.1185  0.4374  3.2554  0.7665  0.0867  0.5326  16.822  2.2783 5.6844  2.4820 11.13772       3.369142  
1 1 1 -12 -19 23 f 6.1656  1.5162 -0.0525 0.1446  -0.1385 0.1494  1.2182  0.5745  2.5199  1.1806 9.8114  2.7931 -7.291513      3.032405  
1 1 1 -12 -19 24 o 8.9114  1.3608 0.0000  0.0000  ?       ?       0.8433  0.2425  ?       ?      8.9114  1.3608 ?              ?         
1 1 1 -12 -19 25 o 4.0880  1.6597 0.0000  0.0000  ?       ?       0.1029  0.2126  ?       ?      4.0880  1.6597 ?              ?         
1 1 1 -12 -19 26 o 10.937  1.1587 0.0000  0.0000  ?       ?       1.2571  0.2534  ?       ?      10.937  1.1587 ?              ?         
1 1 1 -12 -19 27 o 3.6174  1.0628 -0.0995 0.1465  -0.3559 0.1942  0.2387  0.2231  2.4034  1.1801 4.8314  1.7679 -2.427977      2.125641  
1 1 1 -12 -19 28 o 8.6913  0.8934 0.7904  0.1521  0.7351  0.1938  0.8789  0.2455  8.3450  1.1613 9.0376  1.3581 -0.6926203     1.786865  
1 1 1 -12 -18 1  o 5.4999  1.7715 0.0000  0.0000  ?       ?       0.3082  0.2211  ?       ?      5.4999  1.7715 ?              ?         
1 1 1 -12 -18 2  o 11.679  0.6794 1.2655  0.1519  0.9918  0.1853  1.8265  0.2653  9.9132  0.9346 13.446  0.9864 -3.532495      1.358874  
1 1 1 -12 -18 3  o 11.118  0.8751 1.2455  0.1946  1.2455  0.1946  ?       ?       11.118  0.8751 ?       ?      ?              ?         
1 1 1 -12 -18 4  o 19.653  1.0191 0.0000  0.0000  ?       ?       3.9014  0.4006  ?       ?      19.653  1.0191 ?              ?         
1 1 1 -12 -18 5  o 3.6524  1.5701 0.0000  0.0000  ?       ?       -0.0097 0.2069  ?       ?      3.6524  1.5701 ?              ?         
1 1 1 -12 -18 6  o 9.4152  1.1751 0.0000  0.0000  ?       ?       0.8972  0.2213  ?       ?      9.4152  1.1751 ?              ?         
1 1 1 -12 -18 7  o 12.482  1.4909 0.0000  0.0000  ?       ?       1.5869  0.3722  ?       ?      12.482  1.4909 ?              ?         
1 1 1 -12 -18 8  o 9.9810  0.7077 0.9854  0.1345  0.9448  0.1649  1.0660  0.2324  9.6911  0.8509 10.271  1.1311 -0.5797844     1.415469  
1 1 1 -12 -18 9  o 8.0522  0.8170 0.5830  0.1206  0.4072  0.1448  0.9822  0.2182  6.2432  1.2024 9.8612  1.1064 -3.617959      1.633925  
1 1 1 -12 -18 10 o 8.8182  0.7286 0.7752  0.1258  0.7409  0.1608  0.8293  0.2021  8.5766  0.9375 9.0598  1.1155 -0.4832382     1.457139  
1 1 1 -12 -18 12 o 25.118  0.8249 6.3763  0.4140  6.6450  0.6013  6.1340  0.5709  25.619  1.1736 24.617  1.1596 1.001143       1.649871  
1 1 1 -12 -18 13 o 8.7342  0.9096 0.8378  0.1440  1.0044  0.1869  0.5942  0.2259  9.9805  0.9361 7.4879  1.5598 2.492595       1.819133  
1 1 1 -12 -18 14 o 16.254  0.7989 2.6281  0.2550  2.4446  0.3264  2.9157  0.4086  15.552  1.0495 16.956  1.2048 -1.404106      1.597768  
1 1 1 -12 -18 15 o 6.4361  0.9201 0.3762  0.1149  0.2052  0.1413  0.7107  0.1976  4.5007  1.4119 8.3715  1.1802 -3.870830      1.840234  
1 1 1 -12 -18 16 f 10.354  1.0258 0.0000  0.0000  ?       ?       1.0849  0.2124  ?       ?      10.354  1.0258 ?              ?         
1 1 1 -12 -18 17 o 7.3596  0.9919 0.5484  0.1460  0.5484  0.1460  ?       ?       7.3596  0.9919 ?       ?      ?              ?         
1 1 1 -12 -18 18 o 14.324  0.6632 2.0585  0.1890  2.3718  0.2820  1.8029  0.2546  15.308  0.9210 13.340  0.9544 1.967374       1.326303  
1 1 1 -12 -18 20 o 7.7626  1.2462 0.0000  0.0000  ?       ?       0.6177  0.1935  ?       ?      7.7626  1.2462 ?              ?         
1 1 1 -12 -18 21 o 6.1625  2.7179 -0.0085 0.6531  -0.0085 0.6531  ?       ?       6.1625  2.7179 ?       ?      ?              ?         
1 1 1 -12 -18 22 o 4.3127  1.0878 0.1735  0.1232  0.2424  0.1555  0.0574  0.2019  4.7787  1.4777 3.8466  1.5969 0.9321206      2.175690  
1 1 1 -12 -18 23 o 5.4237  1.5453 0.1274  0.1522  0.0900  0.1586  0.5619  0.5410  3.6804  1.4562 7.1670  2.7259 -3.486646      3.090508  
1 1 1 -12 -18 24 o 4.1294  2.0166 0.0000  0.0000  ?       ?       -0.8439 0.5499  ?       ?      4.1294  2.0166 ?              ?         
1 1 1 -12 -18 25 o 10.069  0.8296 1.0851  0.1623  1.2264  0.2160  0.9020  0.2459  10.902  0.9907 9.2355  1.3310 1.666265       1.659276  
1 1 1 -12 -18 26 o 2.9401  0.9675 -0.1676 0.1313  -0.2316 0.1634  -0.0511 0.2206  2.3878  1.1509 3.4924  1.5555 -1.104582      1.934948  
1 1 1 -12 -18 27 o 2.4881  0.8513 -0.2457 0.1237  -0.2117 0.1530  -0.3098 0.2101  2.3232  1.1183 2.6529  1.2840 -0.3296902     1.702680  
1 1 1 -12 -18 28 o 5.8491  1.8022 0.0000  0.0000  ?       ?       0.3976  0.2315  ?       ?      5.8491  1.8022 ?              ?         
1 1 1 -12 -18 29 o 7.1826  1.0434 0.6459  0.1527  0.9568  0.2013  0.2248  0.2342  9.5654  1.0522 4.7998  1.8020 4.765559       2.086740  
1 1 1 -12 -18 30 o 11.296  1.2672 0.0000  0.0000  ?       ?       1.3823  0.2863  ?       ?      11.296  1.2672 ?              ?         
1 1 1 -12 -17 1  o 2.9548  1.3730 0.0000  0.0000  ?       ?       -0.1701 0.1956  ?       ?      2.9548  1.3730 ?              ?         
1 1 1 -12 -17 2  o 25.609  0.8226 6.6264  0.4208  6.5815  0.5804  6.6762  0.6111  25.523  1.1370 25.694  1.1892 -0.1707344     1.645289  
1 1 1 -12 -17 3  f 6.9177  0.9112 0.4747  0.1157  0.4405  0.1394  0.5506  0.2074  6.6073  1.0553 7.2282  1.4858 -0.6208797     1.822422  
1 1 1 -12 -17 4  o 11.281  0.6624 1.2264  0.1438  1.0951  0.1768  1.4824  0.2470  10.435  0.8472 12.126  1.0184 -1.690444      1.324788  
1 1 1 -12 -17 5  o 30.983  0.9590 9.6978  0.5927  9.3183  0.8033  10.151  0.8779  30.329  1.3243 31.636  1.3875 -1.306475      1.918098  
1 1 1 -12 -17 6  o 23.990  1.1427 5.8278  0.5456  6.1888  0.8213  5.5426  0.7300  24.638  1.6668 23.343  1.5636 1.294891       2.285399  
1 1 1 -12 -17 7  o 22.993  1.1450 5.2034  0.5175  4.4010  0.6621  6.4623  0.8294  20.799  1.5918 25.188  1.6464 -4.389479      2.290011  
1 1 1 -12 -17 8  o 26.597  1.2516 7.2139  0.6645  7.3861  0.9746  7.0642  0.9084  26.879  1.8129 26.314  1.7262 0.5654278      2.503260  
1 1 1 -12 -17 9  o 5.6203  1.4741 0.2128  0.2478  -0.2342 0.4190  0.4532  0.3073  4.5928  2.0876 6.6477  2.0819 -2.054959      2.948290  
1 1 1 -12 -17 10 o 32.214  0.9990 10.519  0.6436  10.578  0.9154  10.461  0.9050  32.302  1.4170 32.126  1.4085 0.1766205      1.997914  
1 1 1 -12 -17 11 o 37.371  1.1584 14.184  0.8630  14.797  1.2832  13.677  1.1660  38.086  1.6846 36.656  1.5905 1.429924       2.316807  
1 1 1 -12 -17 12 o 2.2654  1.0636 -0.1318 0.1236  -0.1318 0.1236  ?       ?       2.2654  1.0636 ?       ?      ?              ?         
1 1 1 -12 -17 13 o 23.478  0.7756 5.5466  0.3633  5.3199  0.4936  5.8148  0.5367  22.960  1.0748 23.995  1.1184 -1.035244      1.551162  
1 1 1 -12 -17 14 o 3.0891  0.9068 0.0147  0.0961  0.0854  0.1160  -0.1404 0.1717  3.3736  1.2678 2.8045  1.2968 0.5690699      1.813571  
1 1 1 -12 -17 15 o 25.610  0.8443 6.6316  0.4324  6.5379  0.6046  6.7297  0.6186  25.426  1.1889 25.794  1.1991 -0.3678818     1.688600  
1 1 1 -12 -17 17 o 3.4150  0.9745 -0.1462 0.1173  -0.3365 0.1446  0.2200  0.2006  1.9733  0.9776 4.8566  1.6861 -2.883288      1.948997  
1 1 1 -12 -17 18 o 18.168  0.8510 3.3095  0.3072  3.7540  0.4675  2.9714  0.4077  19.226  1.2157 17.110  1.1913 2.115782       1.702078  
1 1 1 -12 -17 19 o 10.606  0.7143 1.0751  0.1465  0.9019  0.1809  1.4044  0.2495  9.4436  0.9578 11.769  1.0599 -2.325730      1.428581  
1 1 1 -12 -17 20 o 3.5665  0.9313 0.0512  0.1092  0.2107  0.1361  -0.2366 0.1828  4.5149  1.3799 2.6181  1.2509 1.896794       1.862533  
1 1 1 -12 -17 21 o 10.066  1.0087 0.0000  0.0000  ?       ?       1.0298  0.2031  ?       ?      10.066  1.0087 ?              ?         
1 1 1 -12 -17 22 o 18.232  0.7533 3.3454  0.2730  3.8058  0.4143  2.9921  0.3629  19.325  1.0719 17.139  1.0587 2.186148       1.506637  
1 1 1 -12 -17 23 o 8.0391  2.7213 0.0000  0.0000  ?       ?       0.7469  0.5210  ?       ?      8.0391  2.7213 ?              ?         
1 1 1 -12 -17 24 o 5.1915  1.6004 0.0000  0.0000  ?       ?       0.2909  0.1826  ?       ?      5.1915  1.6004 ?              ?         
1 1 1 -12 -17 25 o 7.6289  0.8995 0.5779  0.1288  0.3679  0.1632  0.9249  0.2097  5.7979  1.4171 9.4600  1.1084 -3.662065      1.799081  
1 1 1 -12 -17 26 o 10.844  2.1549 1.5978  0.5074  1.1319  0.7181  2.0621  0.7169  9.0800  3.1867 12.607  2.9016 -3.527122      4.309809  
1 1 1 -12 -17 27 o 6.5222  1.2850 0.4624  0.1617  0.4624  0.1617  ?       ?       6.5222  1.2850 ?       ?      ?              ?         
1 1 1 -12 -17 28 o 9.2284  1.1913 0.0000  0.0000  ?       ?       0.8974  0.2199  ?       ?      9.2284  1.1913 ?              ?         
1 1 1 -12 -17 29 f 5.3239  1.1002 0.3332  0.1372  0.4655  0.1761  0.1288  0.2188  6.4431  1.4051 4.2048  1.6932 2.238334       2.200327  
1 1 1 -12 -17 30 o 10.111  1.3461 0.0000  0.0000  ?       ?       1.1029  0.2722  ?       ?      10.111  1.3461 ?              ?         
1 1 1 -12 -17 31 o 3.7977  1.4439 0.1295  0.1517  0.1295  0.1517  ?       ?       3.7977  1.4439 ?       ?      ?              ?         
1 1 1 -12 -16 2  f 3.3750  0.9643 -0.1265 0.1155  -0.3118 0.1443  0.2031  0.1924  2.0256  0.9976 4.7244  1.6505 -2.698832      1.928557  
1 1 1 -12 -16 4  o 26.400  1.1870 0.0000  0.0000  ?       ?       7.0331  0.6267  ?       ?      26.400  1.1870 ?              ?         
1 1 1 -12 -16 5  o 38.004  1.1618 14.643  0.8814  14.052  1.2021  15.330  1.2960  37.187  1.6164 38.821  1.6692 -1.634796      2.323529  
1 1 1 -12 -16 6  o 9.4440  0.8236 0.8955  0.1556  0.8955  0.1556  ?       ?       9.4440  0.8236 ?       ?      ?              ?         
1 1 1 -12 -16 7  o 34.651  1.2776 12.431  0.8688  13.699  1.1640  10.835  1.3054  36.753  1.5836 32.549  2.0053 4.204155       2.555161  
1 1 1 -12 -16 8  o 13.860  0.8750 0.0000  0.0000  ?       ?       1.9292  0.2426  ?       ?      13.860  0.8750 ?              ?         
1 1 1 -12 -16 9  o 7.6475  1.1712 0.0000  0.0000  ?       ?       0.5893  0.1791  ?       ?      7.6475  1.1712 ?              ?         
1 1 1 -12 -16 10 o 14.762  0.6305 2.1858  0.1860  2.3139  0.2688  2.0682  0.2576  15.177  0.8856 14.348  0.8976 0.8295965      1.260961  
1 1 1 -12 -16 12 o 15.525  1.2070 2.4984  0.3633  2.2558  0.5731  2.6616  0.4699  14.844  1.9302 16.206  1.4496 -1.362020      2.413961  
1 1 1 -12 -16 13 o 19.454  1.1917 3.7788  0.4583  3.1029  0.6052  4.6874  0.7017  17.444  1.7346 21.464  1.6345 -4.019503      2.383373  
1 1 1 -12 -16 14 o 26.660  0.8612 7.1455  0.4575  7.5361  0.6828  6.8272  0.6164  27.311  1.2500 26.008  1.1850 1.302828       1.722450  
1 1 1 -12 -16 15 o 29.869  0.9440 8.9871  0.5615  9.4882  0.8415  8.5848  0.7540  30.605  1.3748 29.133  1.2940 1.472290       1.887979  
1 1 1 -12 -16 16 o 22.637  0.7722 5.1710  0.3493  5.1844  0.5049  5.1588  0.4837  22.661  1.1141 22.613  1.0695 0.4742241E-01  1.544376  
1 1 1 -12 -16 17 o 26.722  0.8845 7.1581  0.4692  7.8008  0.7184  6.6799  0.6196  27.746  1.2945 25.697  1.2055 2.048250       1.768924  
1 1 1 -12 -16 18 o 3.0545  0.9264 -0.0875 0.1083  -0.2163 0.1409  0.0986  0.1694  2.2140  1.0675 3.8951  1.5143 -1.681071      1.852733  
1 1 1 -12 -16 19 o 12.324  0.9337 0.0000  0.0000  ?       ?       1.5317  0.2302  ?       ?      12.324  0.9337 ?              ?         
1 1 1 -12 -16 20 o 8.8792  0.7595 0.7872  0.1330  0.7360  0.1720  0.8633  0.2097  8.5321  1.0080 9.2264  1.1363 -0.6943588     1.518977  
1 1 1 -12 -16 21 o 32.431  1.0716 10.823  0.6934  10.982  1.0192  10.686  0.9461  32.623  1.5621 32.239  1.4673 0.3841934      2.143119  
1 1 1 -12 -16 22 o 19.405  0.7717 3.8331  0.2983  3.8608  0.4425  3.8100  0.4039  19.454  1.1374 19.356  1.0433 0.9806442E-01  1.543405  
1 1 1 -12 -16 23 o 13.931  1.4735 2.5696  0.2937  2.9384  0.3360  1.3723  0.6053  17.008  0.9877 10.855  2.7766 6.152955       2.947028  
1 1 1 -12 -16 24 o 7.4384  0.9246 0.5961  0.1313  0.7435  0.1825  0.4382  0.1889  8.5237  1.0706 6.3532  1.5077 2.170511       1.849109  
1 1 1 -12 -16 25 o 5.9496  1.5542 0.0000  0.0000  ?       ?       0.3899  0.1870  ?       ?      5.9496  1.5542 ?              ?         
1 1 1 -12 -16 26 o 2.7662  1.3025 0.0000  0.0000  ?       ?       -0.1914 0.1883  ?       ?      2.7662  1.3025 ?              ?         
1 1 1 -12 -16 27 o 3.2711  1.4762 0.0000  0.0000  ?       ?       -0.0778 0.2048  ?       ?      3.2711  1.4762 ?              ?         
1 1 1 -12 -16 28 f 10.504  2.0580 1.5532  0.5599  0.2982  0.8439  2.5398  0.7482  6.9055  3.0619 14.103  2.7508 -7.197459      4.116093  
1 1 1 -12 -16 30 o 9.4339  0.8639 0.9599  0.1605  1.0021  0.2130  0.9046  0.2442  9.7373  1.0939 9.1305  1.3374 0.6068201      1.727772  
1 1 1 -12 -16 32 o 5.7899  1.4913 0.3890  0.1737  0.3890  0.1737  ?       ?       5.7899  1.4913 ?       ?      ?              ?         
1 1 1 -12 -15 1  o 6.8330  0.9061 0.4297  0.1175  0.2476  0.1452  0.7757  0.2002  4.8923  1.4079 8.7736  1.1408 -3.881290      1.812113  
1 1 1 -12 -15 2  f 7.2431  0.8992 0.5903  0.1182  0.7332  0.1518  0.3704  0.1884  8.5451  0.8882 5.9410  1.5638 2.604167       1.798400  
1 1 1 -12 -15 3  o 21.785  0.7150 4.7638  0.3113  4.9445  0.4496  4.5973  0.4316  22.181  1.0134 21.389  1.0089 0.7924347      1.429987  
1 1 1 -12 -15 4  o 44.704  1.3522 20.289  1.2070  19.576  1.6517  21.107  1.7683  43.875  1.8823 45.534  1.9418 -1.659126      2.704336  
1 1 1 -12 -15 5  f 26.055  0.8280 6.7973  0.4301  6.4090  0.5806  7.2697  0.6403  25.238  1.1502 26.873  1.1914 -1.635389      1.656012  
1 1 1 -12 -15 6  o 29.107  0.9016 8.5303  0.5246  8.6714  0.7558  8.3992  0.7286  29.337  1.2882 28.877  1.2616 0.4597206      1.803106  
1 1 1 -12 -15 7  o 18.513  0.6511 3.3870  0.2383  3.1101  0.3099  3.7873  0.3727  17.605  0.8802 19.421  0.9596 -1.816071      1.302181  
1 1 1 -12 -15 8  o 32.281  0.9909 10.507  0.6396  10.350  0.8919  10.674  0.9176  32.034  1.3921 32.528  1.4105 -0.4934158     1.981810  
1 1 1 -12 -15 9  f 37.300  1.1342 14.063  0.8457  14.376  1.2190  13.773  1.1743  37.696  1.6169 36.904  1.5910 0.7924995      2.268418  
1 1 1 -12 -15 10 o 8.7361  0.7977 0.8285  0.1230  1.2104  0.1733  0.4407  0.1747  10.986  0.7888 6.4861  1.3868 4.499978       1.595438  
1 1 1 -12 -15 11 o 28.132  0.8834 7.9659  0.4966  8.1187  0.7205  7.8276  0.6854  28.386  1.2691 27.879  1.2293 0.5069904      1.766856  
1 1 1 -12 -15 12 o 9.6302  0.6340 0.8815  0.1175  0.7634  0.1441  1.1153  0.2027  8.7228  0.8261 10.538  0.9619 -1.814875      1.267966  
1 1 1 -12 -15 13 o 8.2168  0.6575 0.6632  0.1064  0.5986  0.1367  0.7623  0.1694  7.7226  0.8850 8.7110  0.9725 -0.9884701     1.314912  
1 1 1 -12 -15 14 o 30.144  0.9597 9.1752  0.5782  9.1445  0.8325  9.2038  0.8035  30.089  1.3834 30.198  1.3304 -0.1086445     1.919332  
1 1 1 -12 -15 15 o 33.846  1.3507 12.044  0.8775  10.311  1.3925  13.186  1.1301  31.649  2.2000 36.044  1.5677 -4.395287      2.701368  
1 1 1 -12 -15 16 f 15.666  1.4966 2.6668  0.4328  2.0872  0.6775  3.0666  0.5626  13.968  2.5169 17.363  1.6200 -3.395445      2.993222  
1 1 1 -12 -15 17 o 24.238  0.8336 5.9347  0.4037  5.6768  0.5737  6.1877  0.5683  23.710  1.2098 24.766  1.1473 -1.056025      1.667251  
1 1 1 -12 -15 18 o 14.670  0.8984 2.1653  0.2636  2.1653  0.2636  ?       ?       14.670  0.8984 ?       ?      ?              ?         
1 1 1 -12 -15 19 o 13.636  0.6209 1.8627  0.1689  1.7658  0.2288  1.9788  0.2503  13.249  0.8633 14.023  0.8926 -0.7734528     1.241791  
1 1 1 -12 -15 20 o 29.207  0.9851 8.6905  0.5749  8.4452  0.8232  8.9240  0.8032  28.790  1.4296 29.623  1.3557 -0.8324661     1.970209  
1 1 1 -12 -15 22 o 15.564  0.7760 2.4518  0.2405  2.3889  0.3238  2.5293  0.3593  15.350  1.0548 15.777  1.1385 -0.4268684     1.552079  
1 1 1 -12 -15 23 o 11.471  1.4508 1.2367  0.1991  1.1900  0.2092  1.6838  0.6471  10.833  0.9656 12.109  2.7362 -1.276624      2.901609  
1 1 1 -12 -15 24 o 3.1363  0.9296 -0.0042 0.1055  0.0914  0.1374  -0.1418 0.1648  3.5678  1.3688 2.7048  1.2583 0.8630357      1.859271  
1 1 1 -12 -15 25 o 10.041  0.9899 1.0282  0.1988  1.0282  0.1988  ?       ?       10.041  0.9899 ?       ?      ?              ?         
1 1 1 -12 -15 26 o 8.6036  0.9829 0.7591  0.1691  0.7591  0.1691  ?       ?       8.6036  0.9829 ?       ?      ?              ?         
1 1 1 -12 -15 27 o 5.8759  1.3308 0.3748  0.1528  0.3748  0.1528  ?       ?       5.8759  1.3308 ?       ?      ?              ?         
1 1 1 -12 -15 28 o 9.5028  0.7869 0.8691  0.1438  0.6724  0.1768  1.2529  0.2469  8.0403  1.0996 10.965  1.1260 -2.924997      1.573790  
1 1 1 -12 -15 29 o 5.6894  1.8969 -0.4917 0.5403  0.2396  0.8770  -0.9391 0.6859  6.8202  3.0676 4.5586  2.2323 2.261566       3.793862  
1 1 1 -12 -15 30 o 10.296  0.8965 0.8824  0.1589  0.5605  0.1822  1.9078  0.3252  7.1545  1.3230 13.437  1.2101 -6.282785      1.792908  
1 1 1 -12 -15 31 f 2.9550  1.3472 -0.0861 0.1774  -0.0861 0.1774  ?       ?       2.9550  1.3472 ?       ?      ?              ?         
1 1 1 -12 -15 32 o 5.7314  0.8653 0.1433  0.1366  -0.2416 0.1678  0.8984  0.2351  2.3760  1.1495 9.0867  1.2936 -6.710703      1.730549  
1 1 1 -12 -14 1  f 46.603  1.7283 22.471  1.5410  21.735  2.5591  22.889  1.9301  45.811  2.7932 47.396  2.0362 -1.584858      3.456545  
1 1 1 -12 -14 2  o 37.987  1.6275 14.734  1.2358  15.103  1.7830  14.393  1.7144  38.438  2.3193 37.536  2.2837 0.9019012      3.254904  
1 1 1 -12 -14 3  f 14.672  0.7592 2.0606  0.2127  1.8475  0.2590  2.5018  0.3727  13.569  0.9543 15.775  1.1811 -2.206384      1.518486  
1 1 1 -12 -14 4  o 19.136  0.8725 3.6832  0.3333  3.7007  0.4587  3.6636  0.4852  19.188  1.1954 19.085  1.2712 0.1028500      1.744928  
1 1 1 -12 -14 5  o 18.772  0.7984 3.5808  0.2927  3.7534  0.3807  3.3312  0.4578  19.342  0.9842 18.202  1.2575 1.139296       1.596805  
1 1 1 -12 -14 6  o 36.558  1.3843 13.290  0.9280  12.934  1.1033  14.151  1.7160  35.823  1.5399 37.292  2.3008 -1.469540      2.768559  
1 1 1 -12 -14 7  o 28.750  0.8918 8.3010  0.5124  8.4937  0.7419  8.1253  0.7085  29.067  1.2762 28.433  1.2460 0.6338558      1.783527  
1 1 1 -12 -14 8  o 20.454  0.6966 4.1839  0.2844  4.0056  0.3872  4.3928  0.4191  19.984  0.9688 20.925  1.0014 -0.9412556     1.393293  
1 1 1 -12 -14 9  o 27.442  0.8678 7.5645  0.4762  7.3863  0.6649  7.7521  0.6823  27.111  1.2262 27.774  1.2284 -0.6629734     1.735631  
1 1 1 -12 -14 10 o 41.121  1.2452 17.085  1.0240  17.259  1.4607  16.916  1.4360  41.326  1.7673 40.916  1.7548 0.4093323      2.490491  
1 1 1 -12 -14 11 o 13.008  0.5947 1.6375  0.1515  1.4221  0.1918  1.9948  0.2470  11.912  0.8050 14.104  0.8755 -2.192889      1.189330  
1 1 1 -12 -14 12 o 14.962  0.6440 2.2414  0.1925  2.3885  0.2787  2.1071  0.2663  15.431  0.9030 14.493  0.9186 0.9382849      1.288057  
1 1 1 -12 -14 13 o 37.156  1.1371 13.784  0.8374  15.148  1.2934  12.800  1.0987  38.704  1.6709 35.607  1.5428 3.096626       2.274245  
1 1 1 -12 -14 14 o 35.217  1.0858 12.527  0.7645  12.692  1.0993  12.373  1.0639  35.436  1.5510 34.997  1.5200 0.4397049      2.171637  
1 1 1 -12 -14 15 o 9.8074  0.6267 0.9425  0.1215  0.8033  0.1582  1.1425  0.1896  8.9460  0.8840 10.669  0.8885 -1.722882      1.253355  
1 1 1 -12 -14 16 o 27.299  0.8979 7.5075  0.4900  7.3593  0.6820  7.6658  0.7046  27.022  1.2619 27.576  1.2776 -0.5543499     1.795719  
1 1 1 -12 -14 17 o 30.509  1.3504 0.0000  0.0000  ?       ?       9.4085  0.8240  ?       ?      30.509  1.3504 ?              ?         
1 1 1 -12 -14 18 o 24.307  1.3505 5.9804  0.6525  5.2102  0.8737  6.9513  0.9811  22.550  1.9374 26.064  1.8820 -3.514210      2.700966  
1 1 1 -12 -14 19 o 11.672  1.7543 1.6557  0.4355  0.3746  0.6821  2.5373  0.5659  7.5877  3.0143 15.756  1.7958 -8.167896      3.508692  
1 1 1 -12 -14 20 o 9.1213  1.0791 0.0000  0.0000  ?       ?       0.8397  0.1968  ?       ?      9.1213  1.0791 ?              ?         
1 1 1 -12 -14 21 o 12.171  0.6500 1.4927  0.1579  1.6174  0.2249  1.3716  0.2217  12.675  0.8872 11.666  0.9501 1.008545       1.299978  
1 1 1 -12 -14 22 o 9.7619  0.6894 0.9624  0.1342  0.9698  0.1833  0.9539  0.1970  9.8059  0.9346 9.7179  1.0136 0.8799362E-01  1.378752  
1 1 1 -12 -14 23 o 4.2640  1.0500 0.1258  0.1166  0.0127  0.1509  0.2934  0.1836  3.2239  1.3615 5.3041  1.5989 -2.080195      2.100072  
1 1 1 -12 -14 24 o 4.3988  1.0591 0.1785  0.1197  0.2755  0.1578  0.0472  0.1835  5.1031  1.4675 3.6944  1.5274 1.408745       2.118113  
1 1 1 -12 -14 25 o 9.4250  0.9457 0.9012  0.1783  0.9012  0.1783  ?       ?       9.4250  0.9457 ?       ?      ?              ?         
1 1 1 -12 -14 26 o 3.4939  1.0215 0.0155  0.1153  -0.0499 0.1448  0.1286  0.1905  2.8277  1.2599 4.1600  1.6083 -1.332270      2.042970  
1 1 1 -12 -14 28 o 9.5731  0.9906 0.9410  0.1897  0.9410  0.1897  ?       ?       9.5731  0.9906 ?       ?      ?              ?         
1 1 1 -12 -14 29 o 5.4037  1.0056 0.2241  0.1302  -0.0131 0.1628  0.6461  0.2171  3.1468  1.3731 7.6606  1.4697 -4.513847      2.011297  
1 1 1 -12 -14 30 o 12.688  1.0800 1.6798  0.2740  1.6798  0.2740  ?       ?       12.688  1.0800 ?       ?      ?              ?         
1 1 1 -12 -14 31 o 14.026  2.9616 0.0000  0.0000  ?       ?       2.7245  0.8050  ?       ?      14.026  2.9616 ?              ?         
1 1 1 -12 -14 32 o 6.0917  0.9914 0.3305  0.1416  0.0346  0.1795  0.8170  0.2302  3.4769  1.4776 8.7066  1.3222 -5.229687      1.982771  
1 1 1 -12 -14 33 o 3.2780  1.5115 0.0000  0.0000  ?       ?       -0.1175 0.2312  ?       ?      3.2780  1.5115 ?              ?         
1 1 1 -12 -13 1  o 21.997  0.7137 4.8406  0.3132  4.6549  0.4257  5.0598  0.4626  21.540  0.9882 22.454  1.0300 -0.9140320     1.427373  
1 1 1 -12 -13 2  o 38.709  1.1651 15.106  0.9019  14.989  1.2679  15.226  1.2833  38.558  1.6442 38.860  1.6511 -0.3020515     2.330140  
1 1 1 -12 -13 3  o 35.238  1.2865 12.658  0.8718  12.070  1.4280  13.008  1.1008  34.530  2.0678 35.946  1.5312 -1.415325      2.572974  
1 1 1 -12 -13 4  o 32.227  0.9847 10.423  0.6339  10.779  0.9247  10.108  0.8706  32.742  1.4122 31.711  1.3727 1.030155       1.969429  
1 1 1 -12 -13 5  o 48.736  1.4632 23.945  1.4230  22.959  1.9352  25.106  2.0998  47.657  2.0303 49.815  2.1076 -2.157921      2.926459  
1 1 1 -12 -13 6  o 50.385  2.1378 25.683  2.1543  25.683  2.1543  ?       ?       50.385  2.1378 ?       ?      ?              ?         
1 1 1 -12 -13 7  o 18.877  1.1726 3.5757  0.4427  3.5757  0.4427  ?       ?       18.877  1.1726 ?       ?      ?              ?         
1 1 1 -12 -13 8  o 43.832  1.8585 19.537  1.6286  19.226  2.2638  19.871  2.3445  43.477  2.6035 44.186  2.6530 -0.7094994     3.717067  
1 1 1 -12 -13 9  f 19.868  0.8793 3.9204  0.3472  4.3526  0.5284  3.5918  0.4607  20.820  1.2689 18.916  1.2177 1.903799       1.758651  
1 1 1 -12 -13 10 o 25.798  0.8359 6.6360  0.4296  6.1909  0.5775  7.1878  0.6429  24.837  1.1625 26.759  1.2013 -1.921732      1.671729  
1 1 1 -12 -13 11 o 27.610  0.8819 7.6532  0.4868  7.7500  0.6991  7.5621  0.6782  27.778  1.2584 27.441  1.2358 0.3367081      1.763739  
1 1 1 -12 -13 12 o 34.913  1.0697 12.196  0.7435  13.019  1.1182  11.544  0.9954  35.956  1.5549 33.871  1.4694 2.085480       2.139374  
1 1 1 -12 -13 13 o 34.208  1.0608 11.640  0.7194  12.851  1.1098  10.761  0.9449  35.716  1.5536 32.699  1.4448 3.016735       2.121550  
1 1 1 -12 -13 14 o 21.469  0.7716 4.6112  0.3306  4.3853  0.4496  4.8770  0.4877  20.900  1.0757 22.038  1.1066 -1.138189      1.543254  
1 1 1 -12 -13 15 o 18.176  0.9854 0.0000  0.0000  ?       ?       3.3158  0.3582  ?       ?      18.176  0.9854 ?              ?         
1 1 1 -12 -13 16 o 39.443  1.2193 15.685  0.9592  14.833  1.2987  16.708  1.4229  38.278  1.6964 40.609  1.7519 -2.331482      2.438640  
1 1 1 -12 -13 17 o 22.656  0.7776 5.1536  0.3521  4.9086  0.4863  5.4235  0.5103  22.091  1.1007 23.221  1.0988 -1.129971      1.555287  
1 1 1 -12 -13 18 o 26.638  0.8997 7.0860  0.4760  7.7257  0.7272  6.6065  0.6296  27.673  1.3139 25.604  1.2295 2.068922       1.799390  
1 1 1 -12 -13 19 o 30.386  1.3737 0.0000  0.0000  ?       ?       9.3441  0.8348  ?       ?      30.386  1.3737 ?              ?         
1 1 1 -12 -13 20 o 9.9917  1.7209 1.0168  0.4447  -0.2249 0.6683  2.0032  0.5957  6.0404  2.6985 13.943  2.1363 -7.902678      3.441766  
1 1 1 -12 -13 21 o 8.8484  1.7121 0.6334  0.4869  -1.7241 0.8592  1.7483  0.5909  4.9483  2.4371 12.748  2.4054 -7.800081      3.424252  
1 1 1 -12 -13 22 o 12.480  0.9451 0.0000  0.0000  ?       ?       1.5692  0.2359  ?       ?      12.480  0.9451 ?              ?         
1 1 1 -12 -13 23 o 7.0086  1.4615 0.0000  0.0000  ?       ?       0.5196  0.1981  ?       ?      7.0086  1.4615 ?              ?         
1 1 1 -12 -13 24 o 9.4680  0.7516 0.9092  0.1422  0.8580  0.2001  0.9614  0.2020  9.1956  1.0881 9.7405  1.0372 -0.5448666     1.503182  
1 1 1 -12 -13 25 o 13.350  0.7261 1.8061  0.1931  1.7550  0.2604  1.8685  0.2879  13.148  0.9903 13.551  1.0621 -0.4031515     1.452175  
1 1 1 -12 -13 26 o 5.0585  0.9425 0.1294  0.1325  -0.2016 0.1729  0.6006  0.2063  2.6051  1.2344 7.5119  1.4247 -4.906755      1.885076  
1 1 1 -12 -13 27 o 2.4740  1.2119 0.0000  0.0000  ?       ?       -0.3789 0.2027  ?       ?      2.4740  1.2119 ?              ?         
1 1 1 -12 -13 28 o 8.8288  1.2779 0.0000  0.0000  ?       ?       0.8170  0.2257  ?       ?      8.8288  1.2779 ?              ?         
1 1 1 -12 -13 29 o 2.5193  1.2296 0.0000  0.0000  ?       ?       -0.3512 0.2033  ?       ?      2.5193  1.2296 ?              ?         
1 1 1 -12 -13 30 o 13.513  0.7818 1.8939  0.2108  1.7647  0.2868  2.0457  0.3109  13.016  1.1015 14.010  1.1096 -0.9939137     1.563552  
1 1 1 -12 -13 31 f 3.1023  1.4126 -0.0922 0.1937  -0.0922 0.1937  ?       ?       3.1023  1.4126 ?       ?      ?              ?         
1 1 1 -12 -13 32 o 8.1591  2.3721 0.5818  0.6001  2.4187  1.1343  -0.1323 0.7072  10.817  3.9839 5.5013  2.5758 5.315557       4.744104  
1 1 1 -12 -13 33 o 2.6123  1.2671 -0.3017 0.2075  -0.3017 0.2075  ?       ?       2.6123  1.2671 ?       ?      ?              ?         
1 1 1 -12 -12 1  o 5.9292  1.3207 -0.0215 0.2255  0.8157  0.3844  -0.4608 0.2784  8.8048  2.1892 3.0537  1.4779 5.751039       2.641380  
1 1 1 -12 -12 2  o 42.717  1.2863 18.379  1.0985  18.633  1.5798  18.141  1.5284  43.000  1.8370 42.434  1.8009 0.5657806      2.572567  
1 1 1 -12 -12 3  o 43.489  1.6058 19.331  1.3326  18.371  2.2187  19.873  1.6667  42.561  2.6065 44.417  1.8762 -1.856007      3.211524  
1 1 1 -12 -12 4  o 60.213  1.7993 36.443  2.1546  34.324  2.8691  39.183  3.2629  58.245  2.4630 62.181  2.6237 -3.936783      3.598653  
1 1 1 -12 -12 5  o 43.677  1.3096 19.179  1.1431  18.751  1.5784  19.651  1.6576  43.168  1.8282 44.185  1.8757 -1.016178      2.619274  
1 1 1 -12 -12 6  o 37.931  1.3968 14.443  0.9995  14.347  1.2233  14.635  1.7338  37.787  1.6187 38.076  2.2767 -0.2894402     2.793504  
1 1 1 -12 -12 7  o 42.993  1.2902 18.570  1.1083  18.038  1.5269  19.162  1.6112  42.346  1.8029 43.640  1.8460 -1.293774      2.580335  
1 1 1 -12 -12 8  o 21.469  0.7583 4.6203  0.3255  4.5572  0.4643  4.6812  0.4564  21.325  1.0887 21.614  1.0559 -0.2896786     1.516601  
1 1 1 -12 -12 9  o 33.929  1.0389 11.557  0.7049  11.431  0.9917  11.685  1.0022  33.742  1.4696 34.115  1.4688 -0.3726768     2.077781  
1 1 1 -12 -12 10 o 24.887  0.8254 6.1726  0.4094  5.7699  0.5518  6.6658  0.6106  23.990  1.1501 25.784  1.1841 -1.793428      1.650711  
1 1 1 -12 -12 11 o 23.696  1.0248 5.5200  0.4775  5.0319  0.6117  6.2816  0.7641  22.389  1.3661 25.004  1.5280 -2.614296      2.049612  
1 1 1 -12 -12 12 o 48.228  2.0446 23.695  1.9721  23.639  2.7818  23.752  2.7963  48.172  2.8874 48.284  2.8957 -0.1123962     4.089227  
1 1 1 -12 -12 13 o 31.875  1.0006 10.211  0.6378  10.011  0.8989  10.413  0.9051  31.561  1.4241 32.190  1.4059 -0.6292458     2.001174  
1 1 1 -12 -12 14 o 62.978  1.8982 40.332  2.3855  38.812  3.2451  42.119  3.5187  61.715  2.6291 64.240  2.7387 -2.524418      3.796428  
1 1 1 -12 -12 15 o 28.858  0.9180 8.3110  0.5273  7.8017  0.7049  8.9582  0.7945  27.865  1.2649 29.851  1.3308 -1.986393      1.836010  
1 1 1 -12 -12 16 o 29.231  0.9517 8.5892  0.5560  8.1807  0.7743  9.0242  0.7990  28.513  1.3578 29.950  1.3338 -1.437227      1.903368  
1 1 1 -12 -12 17 o 28.689  1.3021 0.0000  0.0000  ?       ?       8.2850  0.7471  ?       ?      28.689  1.3021 ?              ?         
1 1 1 -12 -12 18 o 32.475  1.0395 10.490  0.6679  11.735  1.0415  9.6202  0.8703  34.073  1.5283 30.876  1.4094 3.197786       2.079013  
1 1 1 -12 -12 19 o 25.008  1.2647 6.3030  0.6326  6.3030  0.6326  ?       ?       25.008  1.2647 ?       ?      ?              ?         
1 1 1 -12 -12 20 o 16.587  0.9378 0.0000  0.0000  ?       ?       2.7662  0.3111  ?       ?      16.587  0.9378 ?              ?         
1 1 1 -12 -12 21 o 16.654  0.7349 2.7573  0.2426  3.0608  0.3749  2.5387  0.3182  17.428  1.0756 15.881  1.0017 1.547629       1.469833  
1 1 1 -12 -12 22 f 17.589  1.5631 3.1340  0.5410  3.6717  0.8649  2.7882  0.6935  18.769  2.3039 16.409  2.1132 2.360308       3.126291  
1 1 1 -12 -12 23 o 14.596  0.7502 2.1231  0.2159  1.9944  0.2794  2.3139  0.3402  14.063  0.9936 15.129  1.1244 -1.066570      1.500472  
1 1 1 -12 -12 24 o 11.907  0.9990 0.0000  0.0000  ?       ?       1.4320  0.2379  ?       ?      11.907  0.9990 ?              ?         
1 1 1 -12 -12 25 o 6.5449  1.6074 0.0000  0.0000  ?       ?       0.4599  0.2092  ?       ?      6.5449  1.6074 ?              ?         
1 1 1 -12 -12 26 o 4.2713  1.6853 0.0000  0.0000  ?       ?       0.1177  0.2119  ?       ?      4.2713  1.6853 ?              ?         
1 1 1 -12 -12 27 o 10.653  0.8635 1.1779  0.1816  1.2755  0.2452  1.0593  0.2703  11.174  1.0971 10.131  1.3338 1.042160       1.727087  
1 1 1 -12 -12 29 o 11.144  1.0981 1.2819  0.2447  1.2819  0.2447  ?       ?       11.144  1.0981 ?       ?      ?              ?         
1 1 1 -12 -12 30 f 5.8549  0.9408 0.2910  0.1639  0.8190  0.2225  -0.3358 0.2424  8.8179  1.2618 2.8919  1.3958 5.926004       1.881581  
1 1 1 -12 -12 31 o 3.8467  1.6863 0.0000  0.0000  ?       ?       -0.0068 0.2479  ?       ?      3.8467  1.6863 ?              ?         
1 1 1 -12 -12 32 o 4.3478  1.0964 0.0132  0.1667  0.4270  0.2266  -0.4748 0.2461  6.0520  1.7645 2.6435  1.3019 3.408532       2.192803  
1 1 1 -12 -12 33 o 10.098  2.3165 1.8651  0.6843  0.4236  1.1610  2.6325  0.8471  7.0735  3.3094 13.122  3.2424 -6.048610      4.633052  
1 1 1 -12 -12 34 o 6.2900  1.8111 0.0000  0.0000  ?       ?       0.4823  0.2402  ?       ?      6.2900  1.8111 ?              ?         
1 1 1 -12 -11 1  o 75.066  2.2498 57.387  3.3777  57.515  4.7877  57.260  4.7660  75.148  3.1855 74.984  3.1780 0.1634750      4.499685  
1 1 1 -12 -11 2  o 42.068  1.2644 17.759  1.0623  17.181  1.4562  18.417  1.5531  41.341  1.7612 42.795  1.8146 -1.454437      2.528735  
1 1 1 -12 -11 3  o 76.173  2.2761 58.832  3.4619  56.923  4.7370  61.022  5.0720  74.869  3.1635 77.477  3.2732 -2.607513      4.552137  
1 1 1 -12 -11 4  o 57.958  2.4672 33.808  2.8365  31.521  3.7346  36.927  4.3607  55.704  3.3522 60.213  3.6210 -4.509037      4.934489  
1 1 1 -12 -11 5  o 56.428  2.4016 32.315  2.7095  32.772  3.8887  31.884  3.7774  56.809  3.4226 56.047  3.3698 0.7613945      4.803128  
1 1 1 -12 -11 6  o 12.051  1.3416 1.4484  0.3214  1.5514  0.4875  1.3691  0.4275  12.425  1.9616 11.676  1.8307 0.7492752      2.683165  
1 1 1 -12 -11 7  o 43.784  1.3115 19.249  1.1482  19.005  1.6047  19.504  1.6436  43.501  1.8445 44.067  1.8648 -0.5657043     2.622935  
1 1 1 -12 -11 8  o 23.205  1.0984 0.0000  0.0000  ?       ?       5.3932  0.5098  ?       ?      23.205  1.0984 ?              ?         
1 1 1 -12 -11 9  o 94.883  2.8493 91.759  5.3961  88.535  7.3553  95.517  7.9408  93.123  3.9492 96.644  4.1083 -3.520935      5.698643  
1 1 1 -12 -11 10 o 50.251  1.5017 25.415  1.5092  25.253  2.1233  25.580  2.1454  50.090  2.1195 50.411  2.1279 -0.3214531     3.003401  
1 1 1 -12 -11 11 o 22.832  0.7801 5.1292  0.3511  4.7053  0.4529  5.7684  0.5560  21.673  1.0448 23.992  1.1588 -2.318956      1.560262  
1 1 1 -12 -11 12 o 16.954  0.6656 2.8719  0.2248  2.8077  0.3029  2.9505  0.3353  16.744  0.9044 17.163  0.9767 -0.4183521     1.331176  
1 1 1 -12 -11 13 o 38.274  1.1800 14.725  0.9033  14.747  1.2814  14.703  1.2734  38.302  1.6728 38.246  1.6648 0.5619812E-01  2.360062  
1 1 1 -12 -11 14 o 14.941  0.7512 2.2376  0.2245  2.2501  0.3175  2.2251  0.3174  14.983  1.0595 14.899  1.0651 0.8368778E-01  1.502313  
1 1 1 -12 -11 15 o 43.196  1.8314 18.962  1.5819  19.210  2.2655  18.725  2.2098  43.467  2.6059 42.925  2.5740 0.5425949      3.662837  
1 1 1 -12 -11 16 o 17.256  1.0057 0.0000  0.0000  ?       ?       2.9862  0.3471  ?       ?      17.256  1.0057 ?              ?         
1 1 1 -12 -11 17 o 29.388  1.3314 0.0000  0.0000  ?       ?       8.6846  0.7825  ?       ?      29.388  1.3314 ?              ?         
1 1 1 -12 -11 18 o 26.001  1.2856 0.0000  0.0000  ?       ?       6.8021  0.6685  ?       ?      26.001  1.2856 ?              ?         
1 1 1 -12 -11 19 o 26.042  0.8859 6.8235  0.4612  6.5331  0.6424  7.1325  0.6625  25.470  1.2611 26.615  1.2447 -1.145254      1.771886  
1 1 1 -12 -11 20 o 28.314  0.9401 8.0857  0.5322  7.8266  0.7496  8.3491  0.7557  27.854  1.3455 28.774  1.3132 -0.9205570     1.880107  
1 1 1 -12 -11 21 o 14.374  0.7274 2.0672  0.2085  2.2535  0.3099  1.9130  0.2818  14.962  1.0355 13.786  1.0220 1.175467       1.454887  
1 1 1 -12 -11 22 o 25.085  0.8930 6.3419  0.4471  5.8079  0.6161  6.9359  0.6498  23.967  1.2853 26.202  1.2400 -2.234131      1.785955  
1 1 1 -12 -11 23 f 9.6222  3.5185 0.8939  0.8834  0.8939  0.8834  ?       ?       9.6222  3.5185 ?       ?      ?              ?         
1 1 1 -12 -11 24 o 5.6635  2.5694 0.0000  0.0000  ?       ?       -0.2837 0.6286  ?       ?      5.6635  2.5694 ?              ?         
1 1 1 -12 -11 25 o 14.643  0.7528 2.1708  0.2204  2.1351  0.3116  2.2067  0.3119  14.520  1.0731 14.765  1.0561 -0.2442122     1.505609  
1 1 1 -12 -11 26 o 6.9460  0.9704 0.3581  0.1476  0.0121  0.1783  1.1101  0.2629  3.4747  1.4745 10.417  1.2619 -6.942717      1.940757  
1 1 1 -12 -11 28 o 9.1210  1.0644 0.9206  0.1814  1.0650  0.2386  0.7232  0.2791  10.162  1.1742 8.0801  1.7756 2.081698       2.128731  
1 1 1 -12 -11 29 o 13.534  0.8237 1.9101  0.2221  2.0703  0.3122  1.7459  0.3162  14.137  1.1042 12.931  1.2225 1.205321       1.647328  
1 1 1 -12 -11 30 f 3.7007  1.1463 -0.0094 0.1577  0.0309  0.1943  -0.0874 0.2701  3.6328  1.5401 3.7686  1.6983 -0.1357226     2.292666  
1 1 1 -12 -11 31 o 11.276  0.9077 1.3774  0.1982  1.5381  0.2614  1.1599  0.3041  12.161  1.0747 10.391  1.4631 1.769574       1.815368  
1 1 1 -12 -11 32 o 11.817  0.9266 1.4181  0.2123  1.2143  0.2638  1.7933  0.3579  10.711  1.2313 12.922  1.3849 -2.211245      1.853103  
1 1 1 -12 -11 33 o 4.2071  1.2292 0.0338  0.1760  -0.1336 0.2302  0.2691  0.2730  3.2647  1.5065 5.1496  1.9428 -1.884866      2.458441  
1 1 1 -12 -11 34 o 4.4657  2.2062 0.0000  0.0000  ?       ?       -0.9754 0.7234  ?       ?      4.4657  2.2062 ?              ?         
1 1 1 -12 -10 1  o 60.637  1.8036 36.950  2.1818  35.446  2.9618  38.734  3.2264  59.303  2.4971 61.972  2.6031 -2.668858      3.607200  
1 1 1 -12 -10 2  o 22.757  0.7670 5.1624  0.3483  4.8241  0.4736  5.5605  0.5139  21.949  1.0789 23.565  1.0904 -1.615490      1.533932  
1 1 1 -12 -10 3  o 89.297  2.6633 80.806  4.7496  78.348  6.5103  83.603  6.9448  87.870  3.7045 90.724  3.8274 -2.854279      5.326558  
1 1 1 -12 -10 4  o 58.213  1.7288 34.051  2.0108  33.157  2.7699  35.047  2.9237  57.411  2.4123 59.014  2.4771 -1.603619      3.457656  
1 1 1 -12 -10 5  o 58.574  2.1476 34.437  2.3527  34.097  2.8536  35.160  4.1574  58.218  2.4508 58.930  3.5274 -0.7120247     4.295203  
1 1 1 -12 -10 6  o 58.571  1.7410 34.511  2.0395  34.488  2.8893  34.533  2.8792  58.551  2.4673 58.591  2.4570 -0.3938675E-01 3.482048  
1 1 1 -12 -10 7  o 48.314  1.4409 23.433  1.3921  23.164  1.9490  23.713  1.9891  48.031  2.0289 48.596  2.0465 -0.5645943     2.881814  
1 1 1 -12 -10 8  o 38.445  1.6835 14.852  1.2930  15.103  1.8806  14.627  1.7806  38.749  2.4267 38.142  2.3342 0.6071892      3.367039  
1 1 1 -12 -10 9  o 26.450  1.3175 7.0024  0.6960  6.5624  0.9577  7.4950  1.0133  25.571  1.8725 27.329  1.8539 -1.757713      2.635027  
1 1 1 -12 -10 10 o 25.374  0.8313 6.4481  0.4218  6.4134  0.5982  6.4823  0.5949  25.306  1.1819 25.442  1.1692 -0.1360073     1.662536  
1 1 1 -12 -10 11 o 45.325  1.3650 20.629  1.2373  20.698  1.7602  20.562  1.7396  45.399  1.9386 45.251  1.9222 0.1475906      2.730048  
1 1 1 -12 -10 12 o 42.657  1.2883 18.271  1.0990  18.285  1.5629  18.256  1.5458  42.673  1.8312 42.641  1.8126 0.3199005E-01  2.576585  
1 1 1 -12 -10 13 o 32.306  1.0228 10.435  0.6598  9.8651  0.9018  11.090  0.9677  31.362  1.4378 33.251  1.4552 -1.889177      2.045692  
1 1 1 -12 -10 14 o 44.034  1.3378 19.427  1.1744  18.561  1.5861  20.479  1.7472  42.958  1.8461 45.110  1.9366 -2.151501      2.675563  
1 1 1 -12 -10 15 o 19.890  0.7561 3.9636  0.3007  3.9013  0.4214  4.0282  0.4294  19.730  1.0679 20.049  1.0708 -0.3182945     1.512267  
1 1 1 -12 -10 16 o 5.9813  1.0487 0.3754  0.1471  0.6194  0.1944  0.0485  0.2250  7.8565  1.2369 4.1061  1.6939 3.750365       2.097394  
1 1 1 -12 -10 17 o 48.218  1.4734 23.366  1.4133  24.965  2.1358  22.121  1.8849  49.657  2.1506 46.778  2.0147 2.878532       2.946866  
1 1 1 -12 -10 18 o 5.5714  1.1355 0.3177  0.1353  0.3899  0.1917  0.2461  0.1910  6.1046  1.5631 5.0382  1.6474 1.066414       2.270943  
1 1 1 -12 -10 19 o 14.322  1.0037 2.0588  0.2875  2.0588  0.2875  ?       ?       14.322  1.0037 ?       ?      ?              ?         
1 1 1 -12 -10 20 o 10.952  0.8191 1.1946  0.1785  1.3586  0.2680  1.0638  0.2393  11.621  1.1531 10.283  1.1636 1.338332       1.638189  
1 1 1 -12 -10 21 o 20.408  0.8017 4.1724  0.3238  4.3210  0.4987  4.0640  0.4259  20.713  1.2038 20.104  1.0591 0.6092644      1.603401  
1 1 1 -12 -10 22 o 8.1430  1.0173 0.6081  0.1760  1.5198  0.2832  0.0336  0.2248  12.276  1.1533 4.0105  1.6761 8.265128       2.034561  
1 1 1 -12 -10 23 o 12.570  0.8220 1.5987  0.2055  1.8158  0.2929  1.3885  0.2883  13.419  1.0913 11.722  1.2296 1.697688       1.644092  
1 1 1 -12 -10 24 o 18.552  1.2153 3.4821  0.4509  3.4821  0.4509  ?       ?       18.552  1.2153 ?       ?      ?              ?         
1 1 1 -12 -10 25 o 6.1692  1.9872 -0.4019 0.5154  -0.0519 0.8673  -0.5930 0.6407  7.1724  3.1491 5.1660  2.4247 2.006422       3.974458  
1 1 1 -12 -10 26 o 6.8371  1.6989 0.5029  0.2316  0.5029  0.2316  ?       ?       6.8371  1.6989 ?       ?      ?              ?         
1 1 1 -12 -10 28 o 5.1875  1.2079 0.1956  0.1765  0.5074  0.2472  -0.1289 0.2521  6.8072  1.7911 3.5678  1.6211 3.239402       2.415819  
1 1 1 -12 -10 29 o 8.2064  1.2305 0.7029  0.1987  0.4983  0.2553  1.0174  0.3164  6.6553  1.8514 9.7576  1.6214 -3.102335      2.460997  
1 1 1 -12 -10 30 o 9.7244  1.3961 0.9951  0.2715  0.9951  0.2715  ?       ?       9.7244  1.3961 ?       ?      ?              ?         
1 1 1 -12 -10 31 o 5.5590  1.8521 0.3396  0.2413  0.3396  0.2413  ?       ?       5.5590  1.8521 ?       ?      ?              ?         
1 1 1 -12 -10 33 o 5.6506  1.9156 0.3742  0.2582  0.3742  0.2582  ?       ?       5.6506  1.9156 ?       ?      ?              ?         
1 1 1 -12 -10 34 o 6.2392  1.7535 0.4957  0.3045  -0.8116 1.1594  0.5925  0.3156  5.6832  2.8041 6.7951  2.1060 -1.111954      3.506909  
1 1 1 -12 -9  1  o 92.304  2.7521 86.225  5.0697  83.034  6.9018  89.965  7.4712  90.481  3.8139 94.127  3.9687 -3.645828      5.504234  
1 1 1 -12 -9  2  o 82.567  3.0316 68.833  4.6705  70.658  8.2938  67.985  5.6519  83.123  4.9888 82.012  3.4458 1.111488       6.063176  
1 1 1 -12 -9  3  o 102.561 3.0583 106.789 6.2703  104.794 8.7063  108.939 9.0382  101.581 4.2854 103.541 4.3645 -1.960197      6.116656  
1 1 1 -12 -9  4  o 51.460  1.5308 26.341  1.5647  24.670  2.0712  28.561  2.3879  49.583  2.0887 53.336  2.2385 -3.752914      3.061625  
1 1 1 -12 -9  5  f 87.128  3.2301 74.975  5.1106  72.142  6.0193  82.292  9.6734  84.529  3.5605 89.727  5.3904 -5.197617      6.460178  
1 1 1 -12 -9  6  o 10.752  0.8500 1.1566  0.1828  1.1566  0.1828  ?       ?       10.752  0.8500 ?       ?      ?              ?         
1 1 1 -12 -9  7  o 13.362  0.6319 1.7732  0.1678  1.6752  0.2230  1.9011  0.2548  12.939  0.8618 13.784  0.9243 -0.8442335     1.263748  
1 1 1 -12 -9  8  o 75.069  2.2257 56.726  3.3390  55.385  4.6133  58.201  4.8388  74.145  3.1110 75.993  3.1837 -1.848145      4.451343  
1 1 1 -12 -9  9  o 69.009  2.0479 47.946  2.8264  48.108  4.0127  47.787  3.9818  69.123  2.9026 68.894  2.8898 0.2288971      4.095812  
1 1 1 -12 -9  10 o 62.159  1.8477 38.666  2.2879  36.744  3.0749  41.049  3.4245  60.448  2.5434 63.871  2.6808 -3.422947      3.695369  
1 1 1 -12 -9  11 f 57.748  2.4693 32.928  2.8005  29.787  3.5749  37.919  4.5059  54.303  3.2916 61.192  3.6817 -6.889275      4.938604  
1 1 1 -12 -9  12 o 69.592  2.9664 49.274  4.1275  49.851  5.9250  48.730  5.7532  69.977  4.2335 69.208  4.1565 0.7694473      5.932878  
1 1 1 -12 -9  14 o 47.231  1.4238 22.324  1.3409  21.255  1.8126  23.617  1.9929  45.992  1.9705 48.470  2.0558 -2.478069      2.847684  
1 1 1 -12 -9  15 o 37.012  1.1498 13.625  0.8443  14.752  1.2961  12.795  1.1128  38.323  1.6911 35.702  1.5584 2.620575       2.299677  
1 1 1 -12 -9  16 o 15.424  1.1504 2.3847  0.3549  2.3847  0.3549  ?       ?       15.424  1.1504 ?       ?      ?              ?         
1 1 1 -12 -9  17 o 19.473  0.8887 3.8112  0.3429  3.8534  0.4563  3.7564  0.5197  19.601  1.1639 19.344  1.3434 0.2577934      1.777463  
1 1 1 -12 -9  18 o 5.9891  1.3142 0.3492  0.1702  0.3045  0.2166  0.4214  0.2752  5.5350  1.7504 6.4432  1.9606 -0.9081306     2.628309  
1 1 1 -12 -9  19 o 12.786  0.8251 1.6188  0.2082  2.0357  0.3136  1.2899  0.2785  14.241  1.1010 11.331  1.2291 2.910184       1.650117  
1 1 1 -12 -9  20 o 18.531  1.1192 0.0000  0.0000  ?       ?       3.4504  0.4148  ?       ?      18.531  1.1192 ?              ?         
1 1 1 -12 -9  21 o 3.5234  1.1268 -0.1277 0.1680  -0.1312 0.2218  -0.1231 0.2574  3.3503  1.5218 3.6964  1.6622 -0.3460796     2.253646  
1 1 1 -12 -9  22 o 13.589  1.0911 1.8584  0.2965  1.8584  0.2965  ?       ?       13.589  1.0911 ?       ?      ?              ?         
1 1 1 -12 -9  23 o 25.398  0.9161 6.3185  0.4552  7.5061  0.7439  5.6079  0.5755  27.230  1.3660 23.566  1.2210 3.664968       1.832187  
1 1 1 -12 -9  25 o 24.643  1.2648 0.0000  0.0000  ?       ?       6.1592  0.6234  ?       ?      24.643  1.2648 ?              ?         
1 1 1 -12 -9  26 o 15.651  2.2038 3.0294  0.6486  1.7677  1.0424  3.8266  0.8286  12.219  3.8358 19.083  2.1710 -6.864257      4.407524  
1 1 1 -12 -9  27 o 5.3794  1.7837 0.2918  0.2238  0.2918  0.2238  ?       ?       5.3794  1.7837 ?       ?      ?              ?         
1 1 1 -12 -9  28 o 10.408  0.9594 1.0879  0.1969  0.9535  0.2538  1.2908  0.3120  9.6299  1.3180 11.186  1.3945 -1.556018      1.918754  
1 1 1 -12 -9  29 o 7.9633  1.5795 0.6924  0.2426  0.6924  0.2426  ?       ?       7.9633  1.5795 ?       ?      ?              ?         
1 1 1 -12 -9  30 o 12.228  1.2942 1.5668  0.3165  1.5668  0.3165  ?       ?       12.228  1.2942 ?       ?      ?              ?         
1 1 1 -12 -9  31 o 10.525  1.4743 0.0000  0.0000  ?       ?       1.1872  0.3103  ?       ?      10.525  1.4743 ?              ?         
1 1 1 -12 -9  32 o 3.1505  1.5327 0.0000  0.0000  ?       ?       -0.4634 0.3076  ?       ?      3.1505  1.5327 ?              ?         
1 1 1 -12 -9  33 o 7.5307  2.0592 0.0000  0.0000  ?       ?       0.6918  0.3189  ?       ?      7.5307  2.0592 ?              ?         
1 1 1 -12 -9  34 o 5.3262  2.0387 0.3022  0.3042  0.3022  0.3042  ?       ?       5.3262  2.0387 ?       ?      ?              ?         
1 1 1 -12 -8  1  o 74.102  2.1939 55.238  3.2487  53.887  4.4850  56.730  4.7123  73.156  3.0653 75.049  3.1395 -1.892403      4.387787  
1 1 1 -12 -8  2  o 50.093  1.8214 25.611  1.7625  23.510  2.8262  26.948  2.2546  48.354  2.9224 51.833  2.1749 -3.478966      3.642867  
1 1 1 -12 -8  3  o 65.118  1.9324 41.932  2.4863  38.617  3.2282  46.766  3.8982  62.017  2.6026 68.220  2.8571 -6.202873      3.864800  
1 1 1 -12 -8  4  o 96.157  2.8522 92.645  5.4528  87.358  7.2533  99.517  8.2692  93.056  3.8973 99.259  4.1654 -6.203293      5.704368  
1 1 1 -12 -8  5  o 12.426  0.9943 0.0000  0.0000  ?       ?       1.5450  0.2471  ?       ?      12.426  0.9943 ?              ?         
1 1 1 -12 -8  6  o 48.113  1.4425 23.190  1.3875  22.650  1.9308  23.766  1.9953  47.535  2.0310 48.691  2.0489 -1.156639      2.884944  
1 1 1 -12 -8  7  o 41.558  1.2483 17.283  1.0367  16.844  1.4312  17.767  1.5036  41.005  1.7451 42.112  1.7853 -1.106758      2.496522  
1 1 1 -12 -8  8  o 21.974  0.7580 4.8089  0.3321  4.5487  0.4489  5.1235  0.4937  21.321  1.0527 22.627  1.0910 -1.306448      1.516060  
1 1 1 -12 -8  9  o 79.415  2.3534 63.175  3.7238  60.147  5.0109  66.909  5.5651  77.314  3.2407 81.516  3.4135 -4.202660      4.706780  
1 1 1 -12 -8  10 o 82.766  2.4562 68.761  4.0537  65.769  5.4829  72.370  6.0204  80.802  3.3928 84.730  3.5527 -3.928123      4.912481  
1 1 1 -12 -8  11 o 72.342  2.1493 52.677  3.1095  52.204  4.3649  53.164  4.4309  72.014  3.0306 72.670  3.0486 -0.6561432     4.298672  
1 1 1 -12 -8  12 o 32.925  1.0426 10.857  0.6864  10.994  0.9850  10.727  0.9569  33.127  1.4867 32.723  1.4621 0.4032631      2.085211  
1 1 1 -12 -8  13 o 130.284 5.7493 179.629 14.944  172.571 20.299  187.981 22.082  127.664 7.9500 132.903 8.3074 -5.238930      11.49854  
1 1 1 -12 -8  14 o 64.503  1.9288 41.793  2.4821  40.155  3.3695  43.738  3.6700  63.135  2.6685 65.871  2.7858 -2.735249      3.857647  
1 1 1 -12 -8  15 o 63.747  1.9119 40.670  2.4238  38.173  3.2268  43.902  3.6717  61.536  2.6219 65.959  2.7833 -4.422295      3.823780  
1 1 1 -12 -8  16 o 76.968  2.3077 60.175  3.5520  59.623  4.9831  60.746  5.0645  76.613  3.2521 77.323  3.2749 -0.7097321     4.615317  
1 1 1 -12 -8  17 o 34.855  1.1104 12.202  0.7739  12.217  1.1026  12.189  1.0866  34.874  1.5809 34.836  1.5596 0.3779984E-01  2.220719  
1 1 1 -12 -8  18 o 28.574  0.9677 8.1160  0.5489  8.8622  0.8405  7.5612  0.7248  29.704  1.4149 27.445  1.3205 2.258997       1.935382  
1 1 1 -12 -8  19 o 26.610  1.1920 7.1365  0.6344  7.1594  0.8955  7.1134  0.8988  26.654  1.6799 26.567  1.6915 0.8715630E-01  2.383998  
1 1 1 -12 -8  20 o 39.221  1.7185 0.0000  0.0000  ?       ?       15.532  1.3480  ?       ?      39.221  1.7185 ?              ?         
1 1 1 -12 -8  21 o 9.3227  1.1537 0.8989  0.2049  0.5891  0.2799  1.2567  0.3008  7.4762  1.8738 11.169  1.3466 -3.692985      2.307434  
1 1 1 -12 -8  22 o 17.427  0.8199 3.0495  0.2853  3.1794  0.4180  2.9361  0.3904  17.772  1.1760 17.081  1.1429 0.6905556      1.639846  
1 1 1 -12 -8  23 o 13.108  1.3480 0.0000  0.0000  ?       ?       1.7376  0.3534  ?       ?      13.108  1.3480 ?              ?         
1 1 1 -12 -8  24 o 16.530  0.8210 2.7579  0.2714  2.7327  0.3852  2.7827  0.3825  16.454  1.1705 16.606  1.1516 -0.1522312     1.642022  
1 1 1 -12 -8  25 o 5.5997  1.4102 0.2814  0.1993  0.2683  0.2743  0.2961  0.2900  5.4923  1.9654 5.7072  2.0228 -0.2148743     2.820367  
1 1 1 -12 -8  26 o 13.186  1.9170 1.3510  0.3270  2.7915  1.0585  1.1990  0.3439  15.555  3.4889 10.817  1.5895 4.737969       3.833945  
1 1 1 -12 -8  27 o 18.275  2.2183 0.0000  0.0000  ?       ?       3.5531  0.8108  ?       ?      18.275  2.2183 ?              ?         
1 1 1 -12 -8  28 o 13.505  0.9343 1.8779  0.2515  2.0651  0.3574  1.6944  0.3540  14.190  1.2594 12.821  1.3804 1.369016       1.868605  
1 1 1 -12 -8  29 o 9.9991  1.2141 1.0271  0.2268  0.5179  0.2922  1.7994  0.3598  6.8339  2.0071 13.164  1.3667 -6.330421      2.428228  
1 1 1 -12 -8  30 o 7.7617  1.3158 0.7168  0.2215  1.0194  0.2943  0.3212  0.3365  9.7810  1.5043 5.7424  2.1592 4.038649       2.631575  
1 1 1 -12 -8  31 o 3.4222  1.1398 -0.4038 0.2186  -0.0529 0.2964  -0.8222 0.3237  4.0625  1.8065 2.7818  1.3905 1.280672       2.279695  
1 1 1 -12 -8  32 f 5.7951  2.1366 0.0000  0.0000  ?       ?       0.3550  0.3263  ?       ?      5.7951  2.1366 ?              ?         
1 1 1 -12 -8  33 o 7.3240  2.1263 0.0000  0.0000  ?       ?       0.6529  0.3298  ?       ?      7.3240  2.1263 ?              ?         
1 1 1 -12 -8  34 o 6.1251  1.3922 0.4159  0.2323  0.7310  0.3052  -0.0184 0.3583  7.8057  1.9568 4.4444  1.9809 3.361338       2.784488  
1 1 1 -12 -8  35 o 10.081  1.3976 1.3032  0.2670  1.5525  0.3487  0.9496  0.4153  11.789  1.4787 8.3730  2.3721 3.416443       2.795253  
1 1 1 -12 -7  1  o 25.850  1.0977 6.6904  0.5674  6.6415  0.7936  6.7415  0.8116  25.753  1.5407 25.946  1.5641 -0.1926918     2.195457  
1 1 1 -12 -7  2  o 62.868  2.6335 39.735  3.3036  38.250  4.4914  41.485  4.8762  61.603  3.6454 64.133  3.8016 -2.530296      5.267023  
1 1 1 -12 -7  3  o 90.101  3.3098 81.035  5.5114  79.129  6.5969  85.439  10.028  88.587  3.7234 91.614  5.4731 -3.027054      6.619582  
1 1 1 -12 -7  4  o 73.364  2.1738 54.021  3.1851  52.286  4.3679  55.992  4.6548  72.114  3.0285 74.613  3.1193 -2.499359      4.347562  
1 1 1 -12 -7  5  o 35.258  1.0807 12.435  0.7616  12.081  1.0555  12.820  1.0999  34.735  1.5194 35.780  1.5371 -1.045387      2.161306  
1 1 1 -12 -7  6  o 38.617  1.1786 14.648  0.8984  13.257  1.1616  16.717  1.4170  36.383  1.5964 40.851  1.7344 -4.468342      2.357232  
1 1 1 -12 -7  7  o 75.403  2.2354 57.138  3.3688  55.873  4.6608  58.522  4.8749  74.534  3.1266 76.271  3.1958 -1.736763      4.470838  
1 1 1 -12 -7  8  o 38.445  1.1729 14.798  0.9016  14.504  1.2578  15.108  1.2930  38.054  1.6527 38.837  1.6647 -0.7830391     2.345713  
1 1 1 -12 -7  9  o 70.480  2.0904 49.784  2.9399  47.841  3.9971  52.074  4.3392  68.994  2.8967 71.966  3.0147 -2.972237      4.180841  
1 1 1 -12 -7  10 o 30.622  0.9886 9.3777  0.6051  9.0894  0.8381  9.6916  0.8746  30.131  1.3907 31.113  1.4055 -0.9817982     1.977213  
1 1 1 -12 -7  11 f 48.678  1.4606 23.612  1.4156  22.345  1.8963  25.208  2.1275  47.215  2.0081 50.142  2.1215 -2.926945      2.921164  
1 1 1 -12 -7  12 o 43.871  1.3293 19.110  1.1588  17.813  1.5360  20.824  1.7652  42.161  1.8216 45.580  1.9364 -3.418755      2.658579  
1 1 1 -12 -7  13 o 57.152  1.7159 32.805  1.9612  32.429  2.7562  33.190  2.7913  56.820  2.4253 57.484  2.4279 -0.6630287     3.431747  
1 1 1 -12 -7  14 o 80.063  3.4177 65.434  5.4726  65.535  7.7540  65.333  7.7250  80.123  4.8388 80.003  4.8279 0.1197052      6.835436  
1 1 1 -12 -7  15 o 124.605 5.5006 164.691 13.701  161.438 19.000  168.215 19.774  123.398 7.6986 125.811 7.8587 -2.413353      11.00126  
1 1 1 -12 -7  16 o 64.673  1.9353 42.168  2.5022  41.367  3.4781  43.028  3.6024  64.041  2.7155 65.305  2.7581 -1.263969      3.870571  
1 1 1 -12 -7  17 o 28.523  1.0021 8.0928  0.5693  7.3511  0.7651  9.0124  0.8520  27.071  1.4132 29.974  1.4212 -2.902735      2.004230  
1 1 1 -12 -7  18 o 59.618  1.7971 35.789  2.1349  33.971  2.8731  38.031  3.1900  57.954  2.4788 61.283  2.6027 -3.329445      3.594231  
1 1 1 -12 -7  19 o 22.228  0.8745 4.9075  0.3867  4.4079  0.5170  5.5420  0.5827  20.957  1.2335 23.498  1.2399 -2.541309      1.748923  
1 1 1 -12 -7  20 o 30.609  1.9426 0.0000  0.0000  ?       ?       9.4717  1.1892  ?       ?      30.609  1.9426 ?              ?         
1 1 1 -12 -7  21 o 21.302  0.8815 4.5666  0.3752  4.3596  0.5319  4.7718  0.5295  20.818  1.2774 21.786  1.2151 -0.9681435     1.763059  
1 1 1 -12 -7  22 o 21.955  0.8997 4.7906  0.3923  5.4729  0.5984  4.2760  0.5196  23.306  1.2837 20.603  1.2610 2.702938       1.799433  
1 1 1 -12 -7  23 o 30.195  1.4307 0.0000  0.0000  ?       ?       9.2164  0.8640  ?       ?      30.195  1.4307 ?              ?         
1 1 1 -12 -7  24 o 5.0155  2.0713 0.0000  0.0000  ?       ?       0.0846  0.3370  ?       ?      5.0155  2.0713 ?              ?         
1 1 1 -12 -7  25 o 15.779  1.3158 0.0000  0.0000  ?       ?       2.5243  0.4152  ?       ?      15.779  1.3158 ?              ?         
1 1 1 -12 -7  26 o 12.741  0.9819 1.6957  0.2435  1.9990  0.3310  1.3384  0.3593  14.046  1.1784 11.436  1.5709 2.610795       1.963734  
1 1 1 -12 -7  27 o 11.733  1.8946 1.6296  0.6284  -1.0512 1.0520  3.1166  0.7835  6.3364  3.0212 17.130  2.2870 -10.79412      3.789193  
1 1 1 -12 -7  30 o 13.364  0.9993 1.9006  0.2615  2.3312  0.3707  1.4739  0.3690  14.966  1.2385 11.762  1.5687 3.204463       1.998698  
1 1 1 -12 -7  31 o 6.2545  1.5702 0.4213  0.2456  0.4577  0.3164  0.3662  0.3897  6.4015  2.1207 6.1075  2.3162 0.2940245      3.140390  
1 1 1 -12 -7  32 o 16.622  1.4138 0.0000  0.0000  ?       ?       2.9498  0.4700  ?       ?      16.622  1.4138 ?              ?         
1 1 1 -12 -7  34 o 5.2973  2.1447 0.0000  0.0000  ?       ?       0.2440  0.3537  ?       ?      5.2973  2.1447 ?              ?         
1 1 1 -12 -7  35 o 2.9722  1.4970 0.0000  0.0000  ?       ?       -1.0593 0.4053  ?       ?      2.9722  1.4970 ?              ?         
1 1 1 -12 -6  1  o 72.706  2.1503 52.870  3.1144  50.243  4.1862  56.128  4.6609  70.703  2.9604 74.709  3.1194 -4.005821      4.300530  
1 1 1 -12 -6  2  f 89.363  2.6478 80.052  4.7128  76.068  6.3281  85.014  7.0621  86.898  3.6411 91.828  3.8453 -4.929550      5.295631  
1 1 1 -12 -6  3  o 149.785 4.4946 228.095 13.410  217.110 18.022  241.724 20.074  145.853 6.1781 153.717 6.5296 -7.864426      8.989127  
1 1 1 -12 -6  4  o 54.487  2.2801 29.749  2.4779  28.536  3.3578  31.198  3.6717  53.279  3.1512 55.695  3.2962 -2.416279      4.560172  
1 1 1 -12 -6  5  f 59.821  2.5004 36.011  2.9909  36.483  4.2840  35.563  4.1775  60.201  3.5581 59.442  3.5140 0.7588234      5.000821  
1 1 1 -12 -6  6  o 125.828 3.7469 160.660 9.4290  161.392 13.400  159.943 13.270  126.106 5.3131 125.549 5.2847 0.5576782      7.493833  
1 1 1 -12 -6  7  o 66.810  1.9881 44.536  2.6440  42.051  3.5369  47.683  3.9806  64.719  2.7325 68.901  2.8887 -4.181824      3.976273  
1 1 1 -12 -6  8  o 81.684  2.4200 66.799  3.9377  63.520  5.2917  70.868  5.8947  79.462  3.3297 83.905  3.5127 -4.442261      4.840014  
1 1 1 -12 -6  9  o 94.745  2.8124 90.250  5.3157  86.564  7.2131  94.632  7.8639  92.652  3.8926 96.838  4.0603 -4.186333      5.624804  
1 1 1 -12 -6  10 o 43.406  1.3200 18.876  1.1458  18.660  1.6080  19.099  1.6332  43.154  1.8631 43.658  1.8704 -0.5034943     2.640017  
1 1 1 -12 -6  11 o 24.265  0.8665 5.8886  0.4199  5.9755  0.6121  5.8112  0.5772  24.433  1.2525 24.096  1.1977 0.3371906      1.733003  
1 1 1 -12 -6  12 o 53.146  1.5956 28.161  1.6888  26.610  2.2653  30.101  2.5339  51.512  2.1988 54.779  2.3128 -3.266918      3.191218  
1 1 1 -12 -6  13 f 55.666  1.6663 31.003  1.8514  29.808  2.5227  32.398  2.7255  54.510  2.3140 56.822  2.3983 -2.312588      3.332639  
1 1 1 -12 -6  14 o 91.802  2.7356 84.777  5.0032  80.727  6.7288  89.785  7.4822  89.388  3.7638 94.215  3.9708 -4.827011      5.471157  
1 1 1 -12 -6  15 f 24.574  1.4856 6.0716  0.7129  6.0202  1.1360  6.1049  0.9157  24.477  2.3204 24.670  1.8559 -0.1928520     2.971288  
1 1 1 -12 -6  16 o 67.074  2.8785 45.509  3.8463  43.082  5.1691  48.520  5.7572  65.109  3.9696 69.039  4.1696 -3.929718      5.756969  
1 1 1 -12 -6  17 o 35.967  1.1611 12.956  0.8331  13.288  1.2291  12.674  1.1331  36.388  1.6889 35.545  1.5939 0.8430481      2.322255  
1 1 1 -12 -6  18 o 15.526  0.9476 2.4099  0.2937  2.5565  0.4311  2.2829  0.4013  15.965  1.3501 15.087  1.3300 0.8777447      1.895179  
1 1 1 -12 -6  19 o 35.718  1.1779 12.843  0.8402  12.567  1.2144  13.096  1.1636  35.343  1.7180 36.093  1.6119 -0.7502632     2.355775  
1 1 1 -12 -6  20 o 52.697  1.6253 28.038  1.7063  29.506  2.5501  26.848  2.2961  53.918  2.3648 51.475  2.2303 2.443386       3.250584  
1 1 1 -12 -6  21 o 26.623  1.2440 7.0975  0.6595  7.8653  0.9899  6.4849  0.8842  27.904  1.7738 25.342  1.7446 2.562569       2.487986  
1 1 1 -12 -6  22 o 30.544  1.0489 9.3542  0.6367  9.9275  0.9662  8.9140  0.8466  31.355  1.5407 29.733  1.4236 1.622629       2.097721  
1 1 1 -12 -6  23 o 31.118  1.0667 9.5224  0.6500  11.096  1.0576  8.5673  0.8240  33.107  1.5972 29.129  1.4144 3.977484       2.133464  
1 1 1 -12 -6  24 f 21.947  1.3003 0.0000  0.0000  ?       ?       4.8692  0.5708  ?       ?      21.947  1.3003 ?              ?         
1 1 1 -12 -6  25 o 10.944  1.7000 0.0000  0.0000  ?       ?       1.2236  0.3721  ?       ?      10.944  1.7000 ?              ?         
1 1 1 -12 -6  26 o 14.030  1.4325 0.0000  0.0000  ?       ?       2.0034  0.4020  ?       ?      14.030  1.4325 ?              ?         
1 1 1 -12 -6  28 o 10.462  2.5551 1.1954  0.6206  1.7168  1.0867  0.9431  0.7560  11.703  3.9301 9.2211  3.2662 2.481837       5.110186  
1 1 1 -12 -6  29 o 5.7171  2.0828 0.3026  0.3093  0.3026  0.3093  ?       ?       5.7171  2.0828 ?       ?      ?              ?         
1 1 1 -12 -6  30 o 10.109  1.9686 0.0000  0.0000  ?       ?       1.1514  0.3838  ?       ?      10.109  1.9686 ?              ?         
1 1 1 -12 -6  31 o 12.605  1.1735 1.7382  0.2839  1.8487  0.3630  1.5644  0.4554  13.269  1.3678 11.940  1.9071 1.328492       2.346902  
1 1 1 -12 -6  32 o 8.8360  1.3901 0.8676  0.2383  0.6400  0.3067  1.2145  0.3786  7.3761  2.0201 10.296  1.9100 -2.919720      2.780121  
1 1 1 -12 -6  33 o 7.0000  1.5952 0.5814  0.2495  0.5040  0.3205  0.7005  0.3975  6.5157  2.1341 7.4843  2.3715 -0.9685493     3.190376  
1 1 1 -12 -6  34 o 6.5425  2.1558 0.5293  0.3270  0.5293  0.3270  ?       ?       6.5425  2.1558 ?       ?      ?              ?         
1 1 1 -12 -5  1  o 8.0293  0.7729 0.6524  0.1217  0.6040  0.1877  0.6875  0.1599  7.7690  1.2083 8.2895  0.9642 -0.5205016     1.545809  
1 1 1 -12 -5  2  o 128.949 3.8430 167.816 9.8680  159.303 13.232  178.482 14.811  125.339 5.2787 132.559 5.5867 -7.220619      7.686091  
1 1 1 -12 -5  3  o 55.533  1.6478 30.775  1.8236  29.302  2.4565  32.584  2.7219  54.063  2.2719 57.004  2.3874 -2.940639      3.295646  
1 1 1 -12 -5  4  o 91.355  3.3640 82.222  5.5978  79.333  6.6094  89.553  10.529  88.777  3.7225 93.933  5.6043 -5.156273      6.727931  
1 1 1 -12 -5  5  o 39.227  1.1942 15.126  0.9244  13.787  1.1952  17.120  1.4586  37.108  1.6104 41.346  1.7639 -4.237110      2.388422  
1 1 1 -12 -5  6  o 28.588  1.2447 8.1840  0.7116  8.1324  0.9980  8.2373  1.0149  28.497  1.7511 28.679  1.7694 -0.1827335     2.489414  
1 1 1 -12 -5  7  o 116.270 4.9408 138.342 11.488  137.154 16.103  139.574 16.394  115.774 6.9547 116.766 7.0200 -0.9920425     9.881682  
1 1 1 -12 -5  8  o 45.639  1.3785 20.862  1.2581  20.497  1.7590  21.243  1.8001  45.232  1.9444 46.047  1.9547 -0.8153763     2.757077  
1 1 1 -12 -5  9  o 12.244  1.2423 1.5004  0.3042  1.5004  0.3042  ?       ?       12.244  1.2423 ?       ?      ?              ?         
1 1 1 -12 -5  10 o 36.888  1.1705 13.316  0.8516  11.840  1.0985  15.539  1.3483  34.387  1.5973 39.389  1.7115 -5.002678      2.341094  
1 1 1 -12 -5  11 o 75.848  2.2527 57.812  3.4155  56.631  4.7379  59.090  4.9282  75.046  3.1567 76.650  3.2147 -1.604248      4.505429  
1 1 1 -12 -5  12 o 39.079  1.2149 15.298  0.9495  15.292  1.3454  15.305  1.3402  39.070  1.7217 39.087  1.7144 -0.1678848E-01 2.429721  
1 1 1 -12 -5  13 o 69.555  2.0715 48.592  2.8803  47.628  4.0005  49.630  4.1504  68.842  2.9056 70.268  2.9533 -1.426605      4.142966  
1 1 1 -12 -5  14 o 80.100  2.3817 64.342  3.8039  61.532  5.1431  67.735  5.6518  78.190  3.2888 82.010  3.4458 -3.820328      4.763405  
1 1 1 -12 -5  15 o 82.661  2.4650 68.504  4.0547  64.683  5.4170  73.372  6.1147  80.079  3.3823 85.242  3.5866 -5.163795      4.929905  
1 1 1 -12 -5  16 o 24.532  1.5662 6.0613  0.7455  5.9815  1.2070  6.1106  0.9480  24.388  2.4745 24.677  1.9207 -0.2896347     3.132499  
1 1 1 -12 -5  17 o 33.871  1.6860 11.406  1.1253  12.328  1.7757  10.787  1.4546  34.988  2.5376 32.755  2.2205 2.232880       3.371962  
1 1 1 -12 -5  18 o 39.044  1.2381 15.313  0.9667  15.132  1.3704  15.492  1.3639  38.813  1.7654 39.275  1.7363 -0.4622421     2.476156  
1 1 1 -12 -5  19 o 24.129  0.9879 5.7928  0.4738  4.9722  0.6406  6.7838  0.7040  22.256  1.4392 26.002  1.3538 -3.745783      1.975831  
1 1 1 -12 -5  20 o 35.739  1.1789 12.867  0.8418  12.612  1.2097  13.106  1.1723  35.390  1.7091 36.089  1.6242 -0.6987228     2.357746  
1 1 1 -12 -5  21 o 24.933  1.1712 6.3115  0.5788  6.6842  0.7831  5.8629  0.8592  25.766  1.5196 24.100  1.7826 1.665520       2.342422  
1 1 1 -12 -5  22 o 36.706  2.2518 13.731  1.6531  13.731  1.6531  ?       ?       36.706  2.2518 ?       ?      ?              ?         
1 1 1 -12 -5  23 o 18.094  0.9534 3.2564  0.3413  3.0103  0.4449  3.6083  0.5319  17.282  1.2872 18.906  1.4068 -1.624205      1.906820  
1 1 1 -12 -5  24 o 28.197  1.0082 7.6655  0.5520  6.5316  0.6873  9.7276  0.9268  25.415  1.3520 30.978  1.4959 -5.562462      2.016356  
1 1 1 -12 -5  26 o 13.600  1.0135 1.8871  0.2728  1.9336  0.3633  1.8271  0.4130  13.810  1.3153 13.390  1.5422 0.4198904      2.026933  
1 1 1 -12 -5  27 o 23.881  0.9912 5.8137  0.4731  5.5305  0.6618  6.1098  0.6766  23.280  1.4213 24.482  1.3819 -1.202311      1.982365  
1 1 1 -12 -5  28 o 13.270  2.5062 1.6838  0.6577  3.6483  1.2650  0.9560  0.7700  17.224  3.7755 9.3169  3.2968 7.907006       5.012334  
1 1 1 -12 -5  29 o 10.008  2.1733 0.0000  0.0000  ?       ?       1.1140  0.4228  ?       ?      10.008  2.1733 ?              ?         
1 1 1 -12 -5  30 o 10.652  1.2937 1.2466  0.2667  1.2643  0.3556  1.2240  0.4032  10.886  1.6331 10.418  2.0069 0.4678726      2.587405  
1 1 1 -12 -5  31 o 5.5339  1.4825 0.2109  0.2545  0.5126  0.3445  -0.1512 0.3775  6.7325  2.2129 4.3352  1.9734 2.397249       2.965046  
1 1 1 -12 -5  32 o 5.2235  1.5223 0.0333  0.2645  -0.2284 0.3311  0.4947  0.4397  3.8010  1.7740 6.6461  2.4742 -2.845023      3.044519  
1 1 1 -12 -5  33 o 10.389  4.2514 2.2243  1.4062  2.2243  1.4062  ?       ?       10.389  4.2514 ?       ?      ?              ?         
1 1 1 -12 -5  34 o 9.7915  1.9502 1.1544  0.3684  1.1544  0.3684  ?       ?       9.7915  1.9502 ?       ?      ?              ?         
1 1 1 -12 -5  35 f 7.1197  2.4078 0.0000  0.0000  ?       ?       0.6853  0.4079  ?       ?      7.1197  2.4078 ?              ?         
1 1 1 -12 -4  1  o 28.100  1.8518 0.0000  0.0000  ?       ?       7.9089  1.0408  ?       ?      28.100  1.8518 ?              ?         
1 1 1 -12 -4  2  o 135.323 4.0422 184.396 10.880  173.593 14.500  198.316 16.459  130.878 5.5396 139.768 5.8881 -8.889420      8.084340  
1 1 1 -12 -4  3  o 42.057  1.2717 17.390  1.0555  15.868  1.3646  19.658  1.6653  39.810  1.7139 44.305  1.8793 -4.495342      2.543470  
1 1 1 -12 -4  4  o 25.194  1.2180 6.3512  0.6137  6.3512  0.6137  ?       ?       25.194  1.2180 ?       ?      ?              ?         
1 1 1 -12 -4  5  o 73.046  2.1635 53.530  3.1595  52.559  4.3927  54.570  4.5477  72.363  3.0352 73.730  3.0840 -1.367043      4.327089  
1 1 1 -12 -4  6  o 16.063  1.1090 2.5814  0.3563  2.5814  0.3563  ?       ?       16.063  1.1090 ?       ?      ?              ?         
1 1 1 -12 -4  7  o 88.589  3.7189 79.378  6.5882  78.686  9.2296  80.098  9.4071  88.200  5.2322 88.978  5.2862 -0.7772980     7.437749  
1 1 1 -12 -4  8  f 77.160  3.2393 60.073  4.9980  59.484  6.9956  60.686  7.1433  76.778  4.5558 77.542  4.6061 -0.7641449     6.478510  
1 1 1 -12 -4  9  o 70.962  2.1059 50.335  2.9784  47.974  4.0155  53.221  4.4407  69.128  2.9044 72.796  3.0501 -3.667763      4.211736  
1 1 1 -12 -4  11 o 20.029  0.8884 3.9025  0.3508  3.2563  0.4547  4.8529  0.5515  18.038  1.2605 22.020  1.2522 -3.982500      1.776713  
1 1 1 -12 -4  12 o 196.712 6.0044 401.214 23.571  386.365 32.084  418.627 34.744  192.923 8.3152 200.501 8.6642 -7.578018      12.00881  
1 1 1 -12 -4  13 o 18.033  0.9617 3.2401  0.3460  3.5469  0.5091  2.9766  0.4718  18.823  1.3522 17.243  1.3680 1.579765       1.923491  
1 1 1 -12 -4  14 o 26.830  0.9763 7.1598  0.5221  6.4980  0.7075  7.9513  0.7738  25.477  1.3886 28.183  1.3728 -2.705755      1.952595  
1 1 1 -12 -4  15 o 64.706  1.9369 42.068  2.5064  42.177  3.5694  41.962  3.5202  64.787  2.7547 64.625  2.7235 0.1620026      3.873761  
1 1 1 -12 -4  16 o 40.015  1.2581 16.026  1.0050  16.509  1.4745  15.606  1.3734  40.576  1.8170 39.455  1.7405 1.120693       2.516120  
1 1 1 -12 -4  17 o 39.557  1.8386 15.446  1.4249  17.249  2.3034  14.328  1.8137  41.370  2.7838 37.743  2.4026 3.627254       3.677279  
1 1 1 -12 -4  18 o 44.489  1.3853 19.884  1.2323  19.968  1.7659  19.804  1.7205  44.578  1.9807 44.400  1.9375 0.1784782      2.770696  
1 1 1 -12 -4  19 o 59.255  1.8029 35.504  2.1365  35.252  3.0241  35.754  3.0189  59.043  2.5610 59.468  2.5383 -0.4248047     3.605728  
1 1 1 -12 -4  20 o 27.180  1.0237 7.3661  0.5543  6.5905  0.7497  8.3008  0.8231  25.613  1.4636 28.748  1.4316 -3.134771      2.047331  
1 1 1 -12 -4  21 o 27.047  1.4345 7.3579  0.7760  7.3579  0.7760  ?       ?       27.047  1.4345 ?       ?      ?              ?         
1 1 1 -12 -4  22 o 18.571  1.4547 3.4748  0.5403  3.4748  0.5403  ?       ?       18.571  1.4547 ?       ?      ?              ?         
1 1 1 -12 -4  23 o 24.544  1.0008 6.0624  0.4902  6.3357  0.7228  5.8296  0.6671  25.050  1.4426 24.038  1.3875 1.012762       2.001586  
1 1 1 -12 -4  24 o 40.006  1.2958 16.304  1.0359  16.397  1.4981  16.218  1.4341  40.102  1.8678 39.911  1.7966 0.1910667      2.591629  
1 1 1 -12 -4  25 o 9.3790  1.4833 0.8993  0.2674  0.7272  0.3407  1.1752  0.4315  8.2511  2.0672 10.507  2.1278 -2.255712      2.966610  
1 1 1 -12 -4  26 o 9.6619  1.8658 0.9891  0.3477  0.9891  0.3477  ?       ?       9.6619  1.8658 ?       ?      ?              ?         
1 1 1 -12 -4  27 o 5.0339  2.1679 0.0000  0.0000  ?       ?       -0.0047 0.3957  ?       ?      5.0339  2.1679 ?              ?         
1 1 1 -12 -4  28 o 28.177  1.4801 0.0000  0.0000  ?       ?       8.1746  0.8341  ?       ?      28.177  1.4801 ?              ?         
1 1 1 -12 -4  29 o 8.7363  1.8053 0.3762  0.3218  0.0204  0.3576  1.8879  0.7372  4.8110  2.0662 12.662  2.9609 -7.850537      3.610559  
1 1 1 -12 -4  30 o 17.780  1.4641 0.0000  0.0000  ?       ?       3.3263  0.5206  ?       ?      17.780  1.4641 ?              ?         
1 1 1 -12 -4  31 o 10.409  2.1699 0.0000  0.0000  ?       ?       1.2570  0.4369  ?       ?      10.409  2.1699 ?              ?         
1 1 1 -12 -4  32 o 7.2256  1.2466 0.4706  0.2942  1.2804  0.3710  -0.9012 0.4829  10.793  1.7188 3.6577  1.8060 7.135715       2.493176  
1 1 1 -12 -4  33 o 4.8739  2.1304 0.0000  0.0000  ?       ?       0.0545  0.3933  ?       ?      4.8739  2.1304 ?              ?         
1 1 1 -12 -4  34 o 6.2200  1.6731 0.4661  0.2883  0.4455  0.4088  0.4865  0.4067  6.1343  2.3590 6.3057  2.3731 -0.1714239     3.346099  
1 1 1 -12 -3  1  o 50.068  2.1398 24.946  2.1304  23.284  2.8334  27.108  3.2312  48.170  2.9411 51.965  3.1090 -3.794949      4.279675  
1 1 1 -12 -3  2  o 85.470  3.5958 73.707  6.1426  72.086  8.5035  75.475  8.8827  84.497  5.0319 86.442  5.1379 -1.945526      7.191525  
1 1 1 -12 -3  3  o 50.164  1.5077 24.969  1.5026  23.260  1.9907  27.231  2.2908  48.191  2.0654 52.136  2.1969 -3.945732      3.015361  
1 1 1 -12 -3  4  o 74.253  2.7129 54.956  3.7689  54.102  4.5658  56.782  6.6770  73.424  3.1092 75.081  4.4465 -1.657249      5.425709  
1 1 1 -12 -3  5  f 52.239  1.5606 27.319  1.6297  26.752  2.2627  27.931  2.3492  51.677  2.1893 52.802  2.2246 -1.125431      3.121171  
1 1 1 -12 -3  6  o 92.492  2.7399 85.828  5.0598  82.855  6.9162  89.252  7.4218  90.781  3.8093 94.203  3.9392 -3.421997      5.479794  
1 1 1 -12 -3  7  o 113.164 3.3548 128.955 7.5839  125.438 10.425  132.909 11.054  111.542 4.6729 114.787 4.8148 -3.245026      6.709578  
1 1 1 -12 -3  8  o 84.371  3.0319 72.770  4.9623  66.923  7.8742  76.622  6.3912  81.436  4.8346 87.307  3.6602 -5.870316      6.063842  
1 1 1 -12 -3  9  o 97.862  4.1273 95.644  7.9796  88.262  10.359  106.415 12.513  93.355  5.5483 102.369 6.1118 -9.013992      8.254560  
1 1 1 -12 -3  10 o 75.373  2.2388 57.067  3.3749  56.988  4.7780  57.146  4.7678  75.320  3.1718 75.426  3.1606 -0.1053085     4.477658  
1 1 1 -12 -3  11 o 237.418 7.3353 593.358 34.829  589.964 48.992  596.826 49.525  236.763 10.346 238.073 10.401 -1.309555      14.67068  
1 1 1 -12 -3  12 o 84.869  2.5225 72.493  4.2809  71.748  5.9894  73.272  6.1209  84.426  3.5471 85.311  3.5874 -0.8856049     5.044954  
1 1 1 -12 -3  13 o 87.593  2.6046 77.230  4.5593  75.388  6.2983  79.257  6.6084  86.505  3.6404 88.682  3.7259 -2.176155      5.209124  
1 1 1 -12 -3  14 o 106.721 3.1874 115.225 6.8004  113.404 9.4530  117.178 9.7902  105.860 4.4648 107.583 4.5501 -1.722481      6.374807  
1 1 1 -12 -3  15 o 71.158  2.1216 50.732  3.0120  48.623  4.0902  53.230  4.4518  69.555  2.9403 72.761  3.0592 -3.205566      4.243120  
1 1 1 -12 -3  16 o 56.150  1.6973 31.664  1.9061  31.407  2.6893  31.923  2.7019  55.921  2.4045 56.379  2.3962 -0.4579811     3.394618  
1 1 1 -12 -3  17 o 48.272  1.4916 23.285  1.4358  21.948  1.9416  24.899  2.1330  46.753  2.0764 49.791  2.1419 -3.037998      2.983160  
1 1 1 -12 -3  18 o 55.337  2.4254 30.979  2.6820  29.682  3.7040  32.409  3.8887  54.123  3.4218 56.551  3.4382 -2.428017      4.850800  
1 1 1 -12 -3  19 o 35.374  1.2028 12.585  0.8498  12.197  1.2211  12.949  1.1834  34.839  1.7524 35.908  1.6479 -1.068890      2.405535  
1 1 1 -12 -3  20 o 38.822  1.2645 15.042  0.9773  13.865  1.3080  16.530  1.4704  37.121  1.7619 40.523  1.8143 -3.402435      2.529014  
1 1 1 -12 -3  21 o 33.244  1.1364 11.106  0.7548  10.512  1.0418  11.762  1.0951  32.309  1.6123 34.178  1.6021 -1.869499      2.272875  
1 1 1 -12 -3  22 o 21.069  1.4469 4.4703  0.6097  4.4703  0.6097  ?       ?       21.069  1.4469 ?       ?      ?              ?         
1 1 1 -12 -3  23 o 5.0784  1.4929 -0.1097 0.2895  0.3147  0.3834  -0.6733 0.4417  6.2424  2.3131 3.9145  1.8881 2.327955       2.985829  
1 1 1 -12 -3  25 o 4.9332  1.5127 -0.0351 0.2717  -0.0316 0.3522  -0.0402 0.4271  4.7054  2.0361 5.1609  2.2377 -0.4554691     3.025412  
1 1 1 -12 -3  26 o 4.3278  1.4053 -0.3009 0.2848  -0.0814 0.3661  -0.6375 0.4532  4.6338  2.0402 4.0217  1.9331 0.6121588      2.810524  
1 1 1 -12 -3  27 o 15.056  1.5651 0.0000  0.0000  ?       ?       2.3212  0.4713  ?       ?      15.056  1.5651 ?              ?         
1 1 1 -12 -3  29 o 11.738  2.4897 1.8396  0.6935  0.7615  1.2247  2.3486  0.8415  9.3932  3.9182 14.082  3.0727 -4.689237      4.979326  
1 1 1 -12 -3  30 o 6.3686  2.2444 0.4281  0.3566  0.4281  0.3566  ?       ?       6.3686  2.2444 ?       ?      ?              ?         
1 1 1 -12 -3  31 o 7.0036  1.6538 0.5536  0.2918  0.7940  0.3925  0.2567  0.4362  8.1743  2.3028 5.8329  2.3742 2.341382       3.307508  
1 1 1 -12 -3  32 o 7.6418  2.8179 0.0000  0.0000  ?       ?       0.7246  0.5677  ?       ?      7.6418  2.8179 ?              ?         
1 1 1 -12 -3  33 o 6.9437  2.3967 0.5881  0.4048  0.5881  0.4048  ?       ?       6.9437  2.3967 ?       ?      ?              ?         
1 1 1 -12 -3  35 o 4.1942  2.0052 0.0000  0.0000  ?       ?       -0.3580 0.4716  ?       ?      4.1942  2.0052 ?              ?         
1 1 1 -12 -2  1  f 119.593 3.5477 143.538 8.4491  136.268 11.333  152.635 12.678  116.233 4.8751 122.953 5.1554 -6.720100      7.095456  
1 1 1 -12 -2  2  o 120.334 3.5652 146.037 8.5776  143.954 11.953  148.248 12.316  119.457 5.0032 121.210 5.0803 -1.752342      7.130376  
1 1 1 -12 -2  3  o 158.084 6.7670 256.486 21.317  244.537 28.713  271.160 31.820  154.126 9.3150 162.042 9.8183 -7.916672      13.53393  
1 1 1 -12 -2  4  o 123.717 4.5154 155.410 10.565  154.257 18.128  156.002 13.001  123.096 7.3635 124.338 5.2281 -1.241127      9.030767  
1 1 1 -12 -2  5  o 52.480  1.5737 27.506  1.6482  26.423  2.2433  28.777  2.4297  51.363  2.1838 53.598  2.2666 -2.234921      3.147449  
1 1 1 -12 -2  6  o 71.954  2.1372 51.824  3.0706  50.103  4.1999  53.800  4.5005  70.678  2.9711 73.231  3.0728 -2.553276      4.274334  
1 1 1 -12 -2  7  o 83.094  2.4722 69.240  4.1038  67.321  5.6427  71.395  5.9794  81.879  3.4457 84.310  3.5461 -2.430969      4.944491  
1 1 1 -12 -2  8  o 138.546 4.1218 193.991 11.405  188.257 15.642  200.500 16.665  136.391 5.7344 140.701 5.9222 -4.309525      8.243508  
1 1 1 -12 -2  9  o 45.655  1.9482 20.759  1.7703  22.340  2.6680  19.516  2.3663  47.193  2.8267 44.117  2.6819 3.076649       3.896496  
1 1 1 -12 -2  10 o 136.453 5.8244 190.141 15.813  179.832 21.114  203.310 23.865  132.384 7.9743 140.522 8.4915 -8.137299      11.64883  
1 1 1 -12 -2  11 o 77.563  2.3097 60.336  3.5772  58.496  4.8967  62.441  5.2385  76.304  3.2087 78.821  3.3230 -2.517220      4.619308  
1 1 1 -12 -2  12 o 156.912 4.7088 251.577 14.772  247.598 20.560  255.821 21.237  155.658 6.6043 158.165 6.7136 -2.507050      9.417537  
1 1 1 -12 -2  13 f 129.163 3.8548 169.469 9.9564  167.717 13.936  171.295 14.229  128.492 5.4231 129.834 5.4797 -1.342117      7.709552  
1 1 1 -12 -2  14 o 105.050 3.1342 111.614 6.5839  112.577 9.4119  110.690 9.2133  105.487 4.4612 104.614 4.4034 0.8723068      6.268372  
1 1 1 -12 -2  15 o 53.989  1.6502 29.144  1.7783  27.760  2.4225  30.760  2.6186  52.607  2.3025 55.372  2.3646 -2.765186      3.300421  
1 1 1 -12 -2  16 o 70.152  2.0999 49.416  2.9427  47.796  4.0416  51.243  4.2931  68.936  2.9314 71.368  3.0077 -2.431656      4.199897  
1 1 1 -12 -2  17 o 22.655  1.0301 5.1468  0.4659  4.7630  0.6564  5.5363  0.6613  21.802  1.5054 23.509  1.4066 -1.706448      2.060252  
1 1 1 -12 -2  18 o 66.140  2.8608 44.109  3.7538  47.665  5.7604  41.485  4.9488  68.387  4.2117 63.893  3.8728 4.494267       5.721562  
1 1 1 -12 -2  19 o 30.043  1.2713 8.9848  0.7318  9.3587  1.2368  8.7833  0.9078  30.500  2.0275 29.586  1.5341 0.9145088      2.542537  
1 1 1 -12 -2  20 o 45.185  1.4218 20.559  1.2837  20.906  1.8616  20.245  1.7726  45.542  2.0439 44.828  1.9771 0.7141876      2.843638  
1 1 1 -12 -2  21 o 18.053  1.1160 3.1959  0.3956  4.2104  0.6115  2.4655  0.5188  20.460  1.4943 15.646  1.6580 4.813676       2.232024  
1 1 1 -12 -2  22 o 15.614  2.3069 0.0000  0.0000  ?       ?       2.4801  0.7204  ?       ?      15.614  2.3069 ?              ?         
1 1 1 -12 -2  23 o 32.132  1.5068 10.418  0.9632  11.690  1.4538  9.4233  1.2860  33.857  2.1470 30.407  2.1147 3.450880       3.013556  
1 1 1 -12 -2  24 o 35.069  1.6627 0.0000  0.0000  ?       ?       12.472  1.1662  ?       ?      35.069  1.6627 ?              ?         
1 1 1 -12 -2  25 o 19.429  1.0465 3.8240  0.4056  4.2260  0.5851  3.4524  0.5626  20.419  1.4328 18.440  1.5256 1.979618       2.092957  
1 1 1 -12 -2  26 f 15.176  1.7489 0.0000  0.0000  ?       ?       2.3593  0.5308  ?       ?      15.176  1.7489 ?              ?         
1 1 1 -12 -2  27 o 18.438  1.4713 3.4712  0.5426  3.4712  0.5426  ?       ?       18.438  1.4713 ?       ?      ?              ?         
1 1 1 -12 -2  28 o 4.6506  1.5057 -0.2564 0.3009  -0.3276 0.3751  -0.1279 0.5040  4.0208  1.8811 5.2804  2.3516 -1.259656      3.011427  
1 1 1 -12 -2  29 o 13.313  2.4581 2.3952  0.7240  1.1779  1.2731  2.9770  0.8802  10.306  4.1105 16.320  2.6966 -6.014030      4.916115  
1 1 1 -12 -2  30 o 15.957  1.5410 2.6909  0.4918  2.6909  0.4918  ?       ?       15.957  1.5410 ?       ?      ?              ?         
1 1 1 -12 -2  31 f 14.690  1.7513 0.0000  0.0000  ?       ?       2.3427  0.5145  ?       ?      14.690  1.7513 ?              ?         
1 1 1 -12 -2  32 o 3.8748  1.3275 -0.5597 0.3118  -0.3613 0.3791  -0.9746 0.5482  3.8326  1.8216 3.9170  1.9316 -0.8434796E-01 2.655088  
1 1 1 -12 -2  33 o 8.1366  2.4978 0.8487  0.4453  0.8487  0.4453  ?       ?       8.1366  2.4978 ?       ?      ?              ?         
1 1 1 -12 -2  34 o 6.9709  2.5184 0.0000  0.0000  ?       ?       0.6426  0.4514  ?       ?      6.9709  2.5184 ?              ?         
1 1 1 -12 -2  35 o 6.8666  1.5746 0.5811  0.2271  0.5449  0.2628  0.6879  0.4511  6.6619  1.8869 7.0713  2.5214 -0.4094286     3.149252  
1 1 1 -12 -1  1  o 107.424 3.1791 115.639 6.8062  110.282 9.1732  122.201 10.152  104.687 4.3813 110.162 4.6077 -5.475533      6.358196  
1 1 1 -12 -1  2  o 134.937 3.9999 183.469 10.777  177.508 14.737  190.320 15.799  132.609 5.5566 137.265 5.7551 -4.655594      7.999805  
1 1 1 -12 -1  3  o 155.361 4.6176 243.922 14.327  236.582 19.638  252.275 20.949  152.898 6.4220 157.824 6.6367 -4.925949      9.235105  
1 1 1 -12 -1  4  o 232.392 10.217 569.838 47.326  544.580 63.841  600.652 70.513  227.048 14.059 237.736 14.830 -10.68819      20.43493  
1 1 1 -12 -1  5  o 124.355 3.6824 155.791 9.1558  153.629 12.765  158.083 13.140  123.473 5.1691 125.236 5.2460 -1.762787      7.364747  
1 1 1 -12 -1  6  o 13.723  1.0074 1.8775  0.2758  2.0685  0.4028  1.7088  0.3785  14.378  1.4007 13.068  1.4483 1.310172       2.014874  
1 1 1 -12 -1  7  o 17.599  1.3772 3.0991  0.4848  3.0991  0.4848  ?       ?       17.599  1.3772 ?       ?      ?              ?         
1 1 1 -12 -1  8  o 34.168  1.5803 11.684  1.0799  11.684  1.0799  ?       ?       34.168  1.5803 ?       ?      ?              ?         
1 1 1 -12 -1  9  o 85.900  2.5478 74.071  4.3740  75.772  6.3319  72.518  6.0494  86.837  3.6458 84.962  3.5600 1.875450       5.095688  
1 1 1 -12 -1  10 o 89.940  3.7847 81.664  6.8002  84.228  9.9073  79.380  9.3506  91.259  5.4281 88.621  5.2756 2.638145       7.569444  
1 1 1 -12 -1  11 o 102.591 3.0459 106.062 6.2487  107.206 8.9325  104.965 8.7444  103.128 4.3308 102.054 4.2842 1.074577       6.091811  
1 1 1 -12 -1  12 f 199.758 6.0766 413.042 24.271  407.220 33.867  419.189 34.800  198.356 8.5369 201.160 8.6499 -2.803375      12.15316  
1 1 1 -12 -1  13 o 28.944  1.0435 8.2977  0.6004  7.6012  0.7969  9.2118  0.9130  27.555  1.4460 30.333  1.5049 -2.777697      2.087027  
1 1 1 -12 -1  14 o 72.604  2.1677 52.920  3.1439  54.458  4.5826  51.553  4.3212  73.592  3.1135 71.615  3.0170 1.977356       4.335450  
1 1 1 -12 -1  15 o 51.012  1.5681 26.053  1.5970  26.819  2.3418  25.388  2.1835  51.708  2.2644 50.316  2.1697 1.392281       3.136163  
1 1 1 -12 -1  16 o 64.577  1.9534 41.720  2.5158  39.563  3.4061  44.309  3.7320  62.754  2.7138 66.400  2.8102 -3.645905      3.906703  
1 1 1 -12 -1  17 o 58.348  1.7808 34.191  2.0761  35.086  3.0168  33.386  2.8615  59.068  2.5537 57.628  2.4828 1.440594       3.561651  
1 1 1 -12 -1  18 o 68.292  2.5373 47.938  3.3260  44.752  5.4361  49.844  4.2049  66.314  4.0988 70.270  2.9920 -3.956390      5.074643  
1 1 1 -12 -1  19 o 71.877  4.3882 0.0000  0.0000  ?       ?       53.054  6.3083  ?       ?      71.877  4.3882 ?              ?         
1 1 1 -12 -1  20 o 40.179  1.3152 16.240  1.0566  15.700  1.4765  16.805  1.5126  39.495  1.8692 40.864  1.8508 -1.368916      2.630466  
1 1 1 -12 -1  21 o 50.987  1.6001 26.243  1.6285  24.833  2.2202  27.886  2.3960  49.516  2.2419 52.459  2.2837 -2.943420      3.200242  
1 1 1 -12 -1  22 o 42.024  1.3728 17.759  1.1481  18.992  1.7307  16.789  1.5342  43.304  1.9983 40.744  1.8828 2.560337       2.745590  
1 1 1 -12 -1  23 o 42.910  1.9159 18.939  1.6389  18.419  2.2179  19.565  2.4325  42.304  2.6213 43.515  2.7949 -1.211388      3.831843  
1 1 1 -12 -1  24 o 55.514  1.7516 31.773  1.9446  31.164  2.7272  32.403  2.7735  54.971  2.4806 56.058  2.4737 -1.086681      3.503234  
1 1 1 -12 -1  25 o 21.522  1.4595 0.0000  0.0000  ?       ?       4.6970  0.6282  ?       ?      21.522  1.4595 ?              ?         
1 1 1 -12 -1  26 o 20.287  1.0298 4.1833  0.4174  3.9397  0.5836  4.4384  0.5973  19.677  1.4831 20.898  1.4290 -1.221048      2.059534  
1 1 1 -12 -1  27 o 32.236  1.2296 10.681  0.7865  10.837  1.1925  10.560  1.0463  32.389  1.8409 32.082  1.6307 0.3064194      2.459253  
1 1 1 -12 -1  28 o 16.962  1.5709 2.9710  0.5329  2.9710  0.5329  ?       ?       16.962  1.5709 ?       ?      ?              ?         
1 1 1 -12 -1  29 o 13.176  2.7865 2.3856  0.7715  1.6797  1.6709  2.5769  0.8697  11.557  4.6686 14.796  3.0434 -3.239246      5.572952  
1 1 1 -12 -1  30 o 12.836  1.4055 1.7810  0.3459  1.3731  0.4563  2.3320  0.5303  10.974  2.1558 14.698  1.8039 -3.724406      2.810968  
1 1 1 -12 -1  31 o 3.6332  1.7938 0.0000  0.0000  ?       ?       -0.9260 0.4764  ?       ?      3.6332  1.7938 ?              ?         
1 1 1 -12 -1  32 o 6.4720  1.3391 0.5601  0.2356  0.7956  0.2577  -0.6389 0.5814  8.4644  1.5808 4.4796  2.1620 3.984798       2.678266  
1 1 1 -12 -1  33 o 3.1710  1.5075 -0.2668 0.2598  -0.2668 0.2598  ?       ?       3.1710  1.5075 ?       ?      ?              ?         
1 1 1 -12 -1  34 o 6.0956  1.7885 0.3403  0.2582  0.3251  0.2730  0.4692  0.7948  5.4104  1.9583 6.7808  2.9935 -1.370409      3.577098  
1 1 1 -12 -1  35 o 5.4144  1.5732 0.2395  0.2471  0.1550  0.2895  0.4668  0.4746  4.6062  1.9121 6.2226  2.4988 -1.616430      3.146422  
1 1 1 -12 0   1  o 82.876  2.4611 68.363  4.0548  64.156  5.3885  73.856  6.1567  79.969  3.3691 85.783  3.5885 -5.814285      4.922245  
1 1 1 -12 0   2  o 122.752 3.6328 150.778 8.8741  142.686 11.858  161.078 13.379  119.059 4.9801 126.446 5.2902 -7.387238      7.265500  
1 1 1 -12 0   3  o 60.942  1.8217 37.191  2.2199  36.628  3.1020  37.781  3.1782  60.470  2.5649 61.413  2.5876 -0.9433556     3.643379  
1 1 1 -12 0   4  o 59.934  1.7908 35.952  2.1454  35.210  2.9740  36.758  3.0979  59.290  2.5080 60.578  2.5570 -1.288082      3.581658  
1 1 1 -12 0   5  o 63.775  2.7000 40.788  3.4409  41.719  4.9900  39.944  4.7512  64.465  3.8703 63.085  3.7657 1.379742       5.399922  
1 1 1 -12 0   6  o 95.486  2.8369 91.566  5.4176  90.915  7.6292  92.228  7.6946  95.145  4.0093 95.828  4.0148 -0.6836395     5.673862  
1 1 1 -12 0   7  o 148.402 4.4069 222.674 13.079  221.430 18.399  223.945 18.597  147.987 6.2163 148.817 6.2482 -0.8297424     8.813729  
1 1 1 -12 0   8  o 144.857 4.3074 212.304 12.479  212.440 17.671  212.168 17.626  144.902 6.0974 144.813 6.0859 0.8976746E-01  8.614886  
1 1 1 -12 0   9  o 102.091 3.0250 104.785 6.1716  107.446 8.9477  102.371 8.5235  103.318 4.3302 100.864 4.2252 2.454071       6.050047  
1 1 1 -12 0   10 o 103.766 4.3822 107.432 8.9768  98.831  11.626  120.130 14.127  98.779  5.8848 108.753 6.4949 -9.974060      8.764371  
1 1 1 -12 0   11 o 132.556 5.6454 180.271 14.966  179.590 21.089  180.962 21.243  132.310 7.9697 132.802 7.9979 -0.4924011     11.29078  
1 1 1 -12 0   12 o 92.433  2.7457 86.037  5.0759  86.076  7.1862  85.997  7.1705  92.454  3.8863 92.413  3.8796 0.4151917E-01  5.491374  
1 1 1 -12 0   13 o 54.178  1.6509 29.431  1.7884  29.611  2.5600  29.259  2.4996  54.339  2.3556 54.017  2.3137 0.3220367      3.301825  
1 1 1 -12 0   14 o 53.358  1.6279 28.158  1.7184  31.192  2.6785  26.035  2.2402  55.760  2.4018 50.956  2.1981 4.804283       3.255850  
1 1 1 -12 0   15 o 45.311  1.4304 20.574  1.2960  20.026  1.8144  21.144  1.8517  44.695  2.0298 45.927  2.0160 -1.231262      2.860796  
1 1 1 -12 0   16 o 135.075 4.0526 186.058 10.946  183.749 15.281  188.491 15.686  134.233 5.6921 135.917 5.7703 -1.684418      8.105286  
1 1 1 -12 0   17 o 79.703  2.3899 64.135  3.8094  64.221  5.4146  64.050  5.3604  79.752  3.3946 79.653  3.3648 0.9929657E-01  4.779703  
1 1 1 -12 0   18 o 53.192  1.6460 28.424  1.7489  29.011  2.5467  27.900  2.4061  53.705  2.3710 52.678  2.2837 1.027210       3.291958  
1 1 1 -12 0   19 o 62.377  3.8065 0.0000  0.0000  ?       ?       39.686  4.7487  ?       ?      62.377  3.8065 ?              ?         
1 1 1 -12 0   20 o 22.614  1.0913 5.0534  0.4894  4.4678  0.6444  5.8520  0.7525  21.091  1.5277 24.136  1.5588 -3.045055      2.182537  
1 1 1 -12 0   21 o 21.904  1.0944 4.7685  0.4761  4.3373  0.6299  5.3433  0.7273  20.765  1.5167 23.042  1.5781 -2.277323      2.188772  
1 1 1 -12 0   22 o 32.290  1.1916 10.473  0.7651  10.958  1.1560  10.095  1.0205  32.941  1.7547 31.640  1.6127 1.300594       2.383209  
1 1 1 -12 0   23 o 24.878  1.3702 6.0476  0.6532  5.5047  0.8007  7.1279  1.1295  23.315  1.7170 26.441  2.1359 -3.125637      2.740487  
1 1 1 -12 0   24 o 30.057  1.5303 0.0000  0.0000  ?       ?       9.1435  0.9200  ?       ?      30.057  1.5303 ?              ?         
1 1 1 -12 0   25 o 17.343  1.6295 3.0606  0.5652  3.0606  0.5652  ?       ?       17.343  1.6295 ?       ?      ?              ?         
1 1 1 -12 0   26 o 30.300  1.5997 0.0000  0.0000  ?       ?       9.3677  0.9694  ?       ?      30.300  1.5997 ?              ?         
1 1 1 -12 0   27 o 26.043  1.5896 0.0000  0.0000  ?       ?       6.9507  0.8280  ?       ?      26.043  1.5896 ?              ?         
1 1 1 -12 0   28 o 20.565  1.1017 4.3671  0.4530  4.2806  0.6329  4.4581  0.6488  20.358  1.5544 20.773  1.5617 -0.4146500     2.203387  
1 1 1 -12 0   29 o 14.544  2.7460 1.3998  0.7018  5.8928  1.8145  0.6094  0.7610  20.947  4.4636 8.1410  3.1997 12.80550       5.491971  
1 1 1 -12 0   31 o 5.4010  2.3735 0.0000  0.0000  ?       ?       0.0253  0.4935  ?       ?      5.4010  2.3735 ?              ?         
1 1 1 -12 0   32 o 7.5629  1.7188 0.6557  0.2554  0.6331  0.2840  0.7514  0.5844  7.3820  1.9095 7.7439  2.8584 -0.3619027     3.437540  
1 1 1 -12 0   33 o 13.466  1.2787 2.1958  0.2919  2.4589  0.3556  1.6515  0.5114  15.291  1.1627 11.641  2.2779 3.650314       2.557438  
1 1 1 -12 0   34 o 5.9352  1.9966 0.4120  0.2805  0.4120  0.2805  ?       ?       5.9352  1.9966 ?       ?      ?              ?         
1 1 1 -12 0   35 o 10.232  1.4392 1.3853  0.2621  1.5431  0.3157  1.0350  0.4703  11.883  1.3282 8.5814  2.5535 3.301918       2.878310  
1 1 1 -12 1   1  o 128.395 3.8024 165.532 9.7390  158.925 13.214  173.390 14.410  125.620 5.2594 131.170 5.4929 -5.550430      7.604771  
1 1 1 -12 1   2  o 109.399 3.2348 119.873 7.0577  114.963 9.5582  125.759 10.466  106.957 4.4682 111.840 4.6788 -4.883018      6.469655  
1 1 1 -12 1   3  o 71.672  3.0421 51.485  4.3608  51.485  4.3608  ?       ?       71.672  3.0421 ?       ?      ?              ?         
1 1 1 -12 1   4  o 87.034  2.5930 75.877  4.5091  73.422  6.2100  78.616  6.5577  85.550  3.6295 88.519  3.7041 -2.968437      5.185915  
1 1 1 -12 1   5  o 110.496 4.6438 123.302 10.257  120.937 14.232  125.858 14.796  109.405 6.5041 111.587 6.6300 -2.181465      9.287656  
1 1 1 -12 1   6  o 55.456  1.6682 30.795  1.8502  30.567  2.6041  31.028  2.6293  55.249  2.3567 55.663  2.3618 -0.4143982     3.336472  
1 1 1 -12 1   7  o 102.937 3.0449 106.482 6.2685  105.883 8.8173  107.094 8.9134  102.645 4.2950 103.228 4.3173 -0.5829010     6.089869  
1 1 1 -12 1   8  o 147.046 4.3702 218.445 12.841  224.152 18.633  213.283 17.722  148.852 6.2589 145.240 6.1010 3.611832       8.740499  
1 1 1 -12 1   9  o 141.803 4.2180 203.367 11.956  207.261 17.241  199.760 16.595  143.093 6.0244 140.513 5.9053 2.580002       8.435988  
1 1 1 -12 1   10 o 170.974 5.1186 297.925 17.503  298.486 24.797  297.368 24.709  171.131 7.2452 170.816 7.2325 0.3153534      10.23728  
1 1 1 -12 1   11 o 94.899  4.0043 90.943  7.5833  95.039  11.182  87.456  10.319  96.848  5.7730 92.950  5.5507 3.898453       8.008615  
1 1 1 -12 1   12 o 77.655  2.3141 60.516  3.5906  58.816  4.9496  62.405  5.2167  76.510  3.2346 78.800  3.3101 -2.290359      4.628139  
1 1 1 -12 1   13 o 59.717  1.8092 35.565  2.1506  37.910  3.2370  33.712  2.8774  61.462  2.6333 57.971  2.4817 3.491199       3.618483  
1 1 1 -12 1   14 o 106.292 3.1667 114.238 6.7318  114.125 9.5226  114.350 9.5177  106.238 4.4817 106.345 4.4749 -0.1067047     6.333306  
1 1 1 -12 1   15 o 130.552 3.9098 173.529 10.207  171.797 14.297  175.330 14.578  129.899 5.5030 131.206 5.5553 -1.306519      7.819503  
1 1 1 -12 1   16 o 86.503  2.5823 75.435  4.4674  75.616  6.3434  75.256  6.2926  86.605  3.6623 86.402  3.6415 0.2022934      5.164551  
1 1 1 -12 1   17 o 13.521  1.5297 1.8562  0.4031  1.6362  0.5547  2.1023  0.5867  12.567  2.2918 14.474  2.0268 -1.906957      3.059479  
1 1 1 -12 1   18 o 20.378  1.6558 0.0000  0.0000  ?       ?       4.1644  0.6748  ?       ?      20.378  1.6558 ?              ?         
1 1 1 -12 1   19 o 51.604  2.3647 27.081  2.4363  26.358  3.5216  27.745  3.3740  50.914  3.4584 52.293  3.2260 -1.379150      4.729428  
1 1 1 -12 1   20 o 42.289  1.3776 18.012  1.1651  17.708  1.6456  18.319  1.6498  41.928  1.9623 42.650  1.9341 -0.7219124     2.755262  
1 1 1 -12 1   21 o 45.177  1.4551 20.508  1.3099  19.199  1.7626  22.122  1.9577  43.585  2.0220 46.768  2.0930 -3.182270      2.910212  
1 1 1 -12 1   22 o 23.177  1.1263 5.3691  0.5191  5.8585  0.7872  4.9924  0.6906  24.099  1.6332 22.256  1.5515 1.843164       2.252687  
1 1 1 -12 1   23 o 50.098  2.2416 26.173  2.2420  25.575  3.0674  26.858  3.2852  49.534  3.0963 50.662  3.2423 -1.127773      4.483243  
1 1 1 -12 1   24 o 26.022  1.5663 0.0000  0.0000  ?       ?       6.8609  0.8152  ?       ?      26.022  1.5663 ?              ?         
1 1 1 -12 1   25 o 31.603  1.6250 0.0000  0.0000  ?       ?       10.163  1.0271  ?       ?      31.603  1.6250 ?              ?         
1 1 1 -12 1   26 f 18.971  1.7011 0.0000  0.0000  ?       ?       3.6816  0.6455  ?       ?      18.971  1.7011 ?              ?         
1 1 1 -12 1   27 o 21.619  1.1093 4.7860  0.4794  4.8714  0.6912  4.7069  0.6655  21.799  1.5854 21.438  1.5520 0.3603096      2.218605  
1 1 1 -12 1   28 o 15.273  1.0631 2.3701  0.3247  2.3701  0.3247  ?       ?       15.273  1.0631 ?       ?      ?              ?         
1 1 1 -12 1   29 o 18.994  1.3364 3.0093  0.3926  2.6140  0.4253  5.2901  1.0214  15.937  1.3342 22.051  2.3160 -6.113737      2.672830  
1 1 1 -12 1   30 o 7.4669  1.5135 0.7159  0.2471  0.8614  0.2817  0.2303  0.5145  8.8593  1.6512 6.0744  2.5371 2.784819       3.027091  
1 1 1 -12 1   31 o 21.440  1.1662 4.7660  0.5001  4.7660  0.5001  ?       ?       21.440  1.1662 ?       ?      ?              ?         
1 1 1 -12 1   32 f 10.052  2.9621 0.0000  0.0000  ?       ?       1.3659  0.6353  ?       ?      10.052  2.9621 ?              ?         
1 1 1 -12 1   33 o 4.7808  2.2194 0.0000  0.0000  ?       ?       -0.2089 0.5094  ?       ?      4.7808  2.2194 ?              ?         
1 1 1 -12 1   34 o 12.919  1.5107 1.8949  0.2962  1.8322  0.3291  2.1622  0.6796  13.114  1.2549 12.723  2.7485 0.3906450      3.021454  
1 1 1 -12 1   35 o 11.760  2.3046 0.0000  0.0000  ?       ?       1.7996  0.5227  ?       ?      11.760  2.3046 ?              ?         
1 1 1 -12 2   1  o 30.423  1.4611 0.0000  0.0000  ?       ?       9.2607  0.8890  ?       ?      30.423  1.4611 ?              ?         
1 1 1 -12 2   2  o 130.053 3.8498 170.294 10.012  168.469 14.018  172.194 14.305  129.346 5.4188 130.759 5.4699 -1.413635      7.699522  
1 1 1 -12 2   3  o 139.340 5.8426 195.709 16.282  195.709 16.282  ?       ?       139.340 5.8426 ?       ?      ?              ?         
1 1 1 -12 2   4  o 65.396  1.9488 42.830  2.5482  43.359  3.6527  42.329  3.5566  65.788  2.7761 65.004  2.7357 0.7844467      3.897506  
1 1 1 -12 2   5  o 289.641 12.984 905.886 75.185  890.691 104.559 922.155 108.190 287.322 18.195 291.959 18.528 -4.637085      25.96868  
1 1 1 -12 2   6  o 154.968 6.5729 245.210 20.368  247.764 29.117  242.762 28.504  155.740 9.3479 154.196 9.2427 1.543777       13.14577  
1 1 1 -12 2   7  o 226.987 6.8260 527.719 30.988  529.170 43.953  526.285 43.694  227.288 9.6690 226.685 9.6377 0.6031494      13.65192  
1 1 1 -12 2   8  o 150.032 4.4566 227.620 13.370  230.383 19.138  224.986 18.686  150.911 6.3409 149.153 6.2641 1.757462       8.913217  
1 1 1 -12 2   9  o 185.467 5.5614 350.937 20.624  354.802 29.545  347.264 28.804  186.435 7.9236 184.499 7.8060 1.935791       11.12286  
1 1 1 -12 2   10 o 52.092  1.5968 27.162  1.6622  27.753  2.4104  26.625  2.2951  52.631  2.2899 51.553  2.2259 1.077957       3.193525  
1 1 1 -12 2   11 o 72.318  3.0492 52.671  4.4096  53.401  6.3058  51.973  6.1687  72.806  4.3306 71.831  4.2939 0.9756012      6.098474  
1 1 1 -12 2   12 o 113.012 3.3624 128.976 7.5972  131.037 10.914  127.038 10.582  113.878 4.7921 112.145 4.7178 1.733452       6.724724  
1 1 1 -12 2   13 o 101.673 3.0297 104.341 6.1607  103.654 8.6741  105.039 8.7516  101.337 4.2798 102.009 4.2896 -0.6726303     6.059488  
1 1 1 -12 2   14 o 60.297  1.8315 36.463  2.2068  37.186  3.1991  35.807  3.0482  60.863  2.6281 59.731  2.5516 1.132553       3.662989  
1 1 1 -12 2   15 o 82.363  2.4640 68.323  4.0587  67.768  5.7065  68.892  5.7739  82.025  3.4785 82.701  3.4909 -0.6754379     4.928082  
1 1 1 -12 2   16 o 73.704  2.2132 54.369  3.2487  57.653  4.8694  51.735  4.3613  75.686  3.2168 71.721  3.0405 3.965630       4.426316  
1 1 1 -12 2   17 o 108.947 3.2715 120.779 7.1234  118.020 9.8524  123.801 10.311  107.667 4.5754 110.228 4.6773 -2.561134      6.543064  
1 1 1 -12 2   18 o 62.948  1.9197 39.867  2.4142  38.513  3.3208  41.386  3.5160  61.821  2.6858 64.075  2.7437 -2.254234      3.839470  
1 1 1 -12 2   19 o 95.868  4.2340 95.860  8.0613  89.392  10.666  104.479 12.312  92.298  5.7779 99.438  6.1906 -7.139847      8.468017  
1 1 1 -12 2   20 o 49.293  1.5678 24.502  1.5431  25.022  2.2568  24.046  2.1146  49.773  2.2671 48.813  2.1660 0.9596786      3.135506  
1 1 1 -12 2   21 o 27.869  1.3743 7.8070  0.7220  7.7297  0.8822  7.9638  1.2562  27.708  1.5920 28.031  2.2407 -0.3231602     2.748690  
1 1 1 -12 2   22 o 36.017  1.2665 13.121  0.9119  12.789  1.2964  13.445  1.2830  35.559  1.8229 36.474  1.7588 -0.9152565     2.533045  
1 1 1 -12 2   23 o 33.042  1.6314 11.180  1.0762  12.078  1.5418  10.327  1.5030  34.356  2.2438 31.727  2.3687 2.628681       3.262722  
1 1 1 -12 2   24 o 38.602  1.8220 0.0000  0.0000  ?       ?       15.188  1.4067  ?       ?      38.602  1.8220 ?              ?         
1 1 1 -12 2   25 o 37.342  1.3450 14.296  1.0039  13.998  1.4358  14.582  1.4040  36.941  1.9434 37.743  1.8600 -0.8019829     2.690056  
1 1 1 -12 2   27 o 32.051  1.1235 10.579  0.7175  11.459  1.0065  9.6704  1.0232  33.453  1.5043 30.649  1.6692 2.803780       2.247065  
1 1 1 -12 2   28 o 12.452  1.4709 1.8885  0.2734  2.0430  0.3088  1.3277  0.5884  14.167  1.0897 10.736  2.7326 3.430929       2.941886  
1 1 1 -12 2   29 o 14.512  1.7538 2.4281  0.3867  2.4801  0.4330  2.2235  0.8592  15.490  1.3977 13.534  3.2172 1.955929       3.507685  
1 1 1 -12 2   30 f 15.221  1.1567 2.3995  0.3521  2.3995  0.3521  ?       ?       15.221  1.1567 ?       ?      ?              ?         
1 1 1 -12 2   31 o 13.021  1.2899 1.7776  0.3359  1.7776  0.3359  ?       ?       13.021  1.2899 ?       ?      ?              ?         
1 1 1 -12 2   32 o 14.058  1.7900 2.5314  0.4716  3.1037  0.6324  1.8145  0.7078  16.594  1.9054 11.522  3.0307 5.072433       3.579909  
1 1 1 -12 2   33 o 4.2334  2.0420 0.0000  0.0000  ?       ?       -0.5471 0.5168  ?       ?      4.2334  2.0420 ?              ?         
1 1 1 -12 2   34 o 5.7072  2.5492 0.0000  0.0000  ?       ?       0.1575  0.5962  ?       ?      5.7072  2.5492 ?              ?         
1 1 1 -12 3   1  o 86.823  2.5817 75.623  4.4829  75.388  6.3520  75.856  6.3277  86.688  3.6637 86.959  3.6383 -0.2706985     5.163348  
1 1 1 -12 3   2  f 245.097 7.3723 615.805 36.136  610.827 50.727  620.934 51.488  244.112 10.390 246.082 10.462 -1.969803      14.74452  
1 1 1 -12 3   3  o 45.951  1.4218 21.125  1.3063  20.726  1.8229  21.547  1.8729  45.505  2.0030 46.397  2.0184 -0.8920517     2.843541  
1 1 1 -12 3   4  o 193.653 5.7745 380.176 22.336  392.379 32.602  369.381 30.663  196.531 8.2943 190.775 8.0365 5.755066       11.54904  
1 1 1 -12 3   5  o 215.538 9.2917 483.102 40.030  473.018 55.450  494.075 57.846  213.281 12.999 217.794 13.280 -4.513428      18.58342  
1 1 1 -12 3   6  o 167.581 6.1831 283.414 19.278  293.428 34.482  278.861 23.252  169.164 10.192 165.999 7.0035 3.164459       12.36626  
1 1 1 -12 3   7  o 88.017  2.6100 77.585  4.5870  80.435  6.7208  75.099  6.2760  89.522  3.7537 86.512  3.6272 3.009888       5.219903  
1 1 1 -12 3   8  o 143.408 4.2583 207.553 12.201  213.434 17.742  202.276 16.806  145.313 6.1048 141.504 5.9385 3.809052       8.516647  
1 1 1 -12 3   9  o 151.203 4.5166 231.675 13.655  234.345 19.562  229.138 19.071  152.037 6.4333 150.368 6.3413 1.669266       9.033277  
1 1 1 -12 3   10 o 185.016 5.5999 350.090 20.714  353.191 29.745  347.170 28.863  185.766 8.0061 184.267 7.8318 1.499084       11.19981  
1 1 1 -12 3   11 o 200.100 8.8200 424.676 35.247  412.106 48.318  438.972 51.529  197.146 12.254 203.055 12.689 -5.908768      17.64004  
1 1 1 -12 3   12 o 95.252  2.8373 91.309  5.4002  93.561  7.8405  89.278  7.4486  96.358  4.0684 94.146  3.9559 2.211967       5.674580  
1 1 1 -12 3   13 o 131.286 3.9234 175.057 10.299  177.453 14.764  172.786 14.374  132.147 5.5863 130.426 5.5105 1.721008       7.846771  
1 1 1 -12 3   14 o 31.892  1.7072 10.188  1.0889  10.188  1.0889  ?       ?       31.892  1.7072 ?       ?      ?              ?         
1 1 1 -12 3   15 o 107.325 3.2027 116.579 6.8745  116.314 9.7068  116.845 9.7372  107.203 4.5273 107.446 4.5312 -0.2431488     6.405333  
1 1 1 -12 3   16 o 98.426  2.9538 97.914  5.8119  95.651  8.0674  100.355 8.3799  97.252  4.1477 99.599  4.2068 -2.346870      5.907679  
1 1 1 -12 3   17 o 36.062  1.2741 12.784  0.9051  14.513  1.4385  11.652  1.1645  38.034  1.8911 34.090  1.7079 3.944271       2.548208  
1 1 1 -12 3   18 o 53.743  2.4403 29.275  2.6168  29.125  3.8290  29.407  3.5845  53.589  3.5726 53.898  3.3253 -0.3095932     4.880682  
1 1 1 -12 3   19 o 56.885  2.1783 32.431  2.3193  31.680  2.8072  34.046  4.1170  56.004  2.5062 57.766  3.5635 -1.761421      4.356590  
1 1 1 -12 3   20 o 39.805  1.8902 0.0000  0.0000  ?       ?       15.962  1.5048  ?       ?      39.805  1.8902 ?              ?         
1 1 1 -12 3   21 f 29.704  1.4683 8.9961  0.8392  9.1823  1.0585  8.6810  1.3772  30.172  1.7541 29.236  2.3553 0.9357986      2.936684  
1 1 1 -12 3   22 o 25.675  1.1910 6.6520  0.6112  6.9196  0.8834  6.4064  0.8464  26.170  1.6878 25.181  1.6807 0.9881649      2.381907  
1 1 1 -12 3   23 o 33.920  1.6715 11.604  1.1109  10.835  1.4159  12.836  1.7919  32.551  2.1749 35.289  2.5389 -2.737251      3.343048  
1 1 1 -12 3   24 f 19.277  1.0964 3.9458  0.3880  4.2722  0.4760  3.3000  0.6696  20.583  1.1563 17.971  1.8631 2.611975       2.192772  
1 1 1 -12 3   25 o 33.293  1.1469 11.328  0.7615  12.055  1.0639  10.564  1.0905  34.421  1.5455 32.166  1.6951 2.254581       2.293895  
1 1 1 -12 3   26 o 13.788  1.1778 1.8014  0.2638  1.7049  0.2933  2.2098  0.6032  12.984  1.1294 14.592  2.0671 -1.607620      2.355517  
1 1 1 -12 3   27 o 9.2506  1.4959 1.1963  0.2557  1.4224  0.2841  0.2341  0.5862  11.828  1.2012 6.6732  2.7402 5.154946       2.991863  
1 1 1 -12 3   28 o 15.248  1.4018 2.8862  0.3414  3.4853  0.4155  1.6410  0.5990  18.485  1.1238 12.010  2.5686 6.474823       2.803662  
1 1 1 -12 3   29 o 14.891  2.1857 0.0000  0.0000  ?       ?       2.4208  0.6509  ?       ?      14.891  2.1857 ?              ?         
1 1 1 -12 3   30 o 15.868  1.3839 3.1613  0.3593  3.8797  0.4476  1.8607  0.6023  19.323  1.1583 12.413  2.5138 6.910770       2.767786  
1 1 1 -12 3   31 o 10.395  1.5332 1.1616  0.3187  1.1616  0.3187  ?       ?       10.395  1.5332 ?       ?      ?              ?         
1 1 1 -12 3   33 o 12.051  1.3520 1.4211  0.2872  1.1527  0.3261  2.3502  0.6067  10.171  1.6032 13.932  2.1774 -3.761055      2.703935  
1 1 1 -12 3   34 o 5.9645  1.5122 0.4291  0.2850  0.7089  0.3274  -0.4453 0.5789  7.4250  2.1071 4.5040  2.1697 2.920990       3.024471  
1 1 1 -12 4   1  o 79.926  2.3716 64.051  3.7910  64.052  5.3724  64.051  5.3502  79.926  3.3609 79.927  3.3469 -0.6790161E-03 4.743147  
1 1 1 -12 4   2  o 69.328  2.0650 47.784  2.8456  51.428  4.3227  44.997  3.7801  71.638  3.0171 67.019  2.8202 4.619385       4.129935  
1 1 1 -12 4   3  o 114.557 3.3880 131.898 7.7611  133.259 11.095  130.594 10.861  115.132 4.8184 113.981 4.7642 1.150139       6.776016  
1 1 1 -12 4   4  o 37.390  1.2347 13.984  0.9228  14.150  1.3298  13.830  1.2817  37.603  1.7682 37.176  1.7238 0.4276047      2.469420  
1 1 1 -12 4   5  o 67.101  2.8583 43.197  3.6982  52.756  6.3260  38.234  4.5583  72.469  4.3646 61.733  3.6920 10.73591       5.716667  
1 1 1 -12 4   6  o 121.407 3.5952 147.499 8.6905  156.885 13.056  140.031 11.645  124.833 5.2295 117.980 4.9351 6.852554       7.190467  
1 1 1 -12 4   7  o 186.234 5.5525 351.851 20.651  364.091 30.204  341.106 28.299  189.221 7.9811 183.248 7.7214 5.972534       11.10491  
1 1 1 -12 4   8  o 249.246 7.5652 641.715 37.672  660.173 54.805  625.181 51.870  252.521 10.852 245.972 10.544 6.548920       15.13044  
1 1 1 -12 4   9  o 165.061 4.9415 276.756 16.299  283.144 23.647  270.975 22.495  166.835 7.0869 163.287 6.8883 3.547729       9.882998  
1 1 1 -12 4   10 f 176.065 7.6152 323.386 26.815  324.892 38.096  321.907 37.749  176.454 10.795 175.676 10.744 0.7780762      15.23043  
1 1 1 -12 4   11 o 105.991 4.4872 114.110 9.5052  117.064 13.764  111.417 13.143  107.282 6.4147 104.700 6.2763 2.582153       8.974432  
1 1 1 -12 4   12 o 139.763 4.1799 198.456 11.677  202.693 16.876  194.564 16.172  141.167 5.9774 138.359 5.8444 2.808441       8.359791  
1 1 1 -12 4   13 o 102.783 3.0661 106.591 6.2978  109.182 9.1262  104.236 8.7019  103.961 4.3892 101.604 4.2823 2.357414       6.132147  
1 1 1 -12 4   14 o 193.611 5.9187 389.978 22.907  397.793 33.030  382.736 31.796  195.404 8.4518 191.817 8.2880 3.586151       11.83740  
1 1 1 -12 4   15 o 64.208  1.9561 41.410  2.5119  40.995  3.5458  41.828  3.5590  63.885  2.7751 64.532  2.7575 -0.6475716     3.912197  
1 1 1 -12 4   16 o 89.510  2.6830 80.918  4.8012  82.201  6.9103  79.721  6.6755  90.186  3.8311 88.833  3.7573 1.352951       5.366099  
1 1 1 -12 4   17 o 51.743  1.6399 26.880  1.6960  25.778  2.3540  28.069  2.4458  50.641  2.3241 52.845  2.3141 -2.203236      3.279749  
1 1 1 -12 4   18 o 53.594  2.4605 29.049  2.6168  29.827  3.9775  28.455  3.4748  54.181  3.6705 53.006  3.2778 1.175625       4.921007  
1 1 1 -12 4   19 o 51.167  1.6308 26.230  1.6617  24.422  2.2275  28.499  2.4953  49.201  2.2636 53.133  2.3482 -3.931309      3.261570  
1 1 1 -12 4   20 o 59.980  1.8304 36.213  2.1783  34.190  2.8743  38.943  3.3389  58.068  2.4750 61.893  2.6973 -3.825069      3.660759  
1 1 1 -12 4   21 o 5.9941  2.8859 0.0000  0.0000  ?       ?       -1.4877 1.0206  ?       ?      5.9941  2.8859 ?              ?         
1 1 1 -12 4   22 o 56.818  2.5565 33.936  2.9048  34.159  4.0888  33.707  4.1275  57.030  3.5848 56.605  3.6459 0.4249687      5.113014  
1 1 1 -12 4   23 o 4.5845  2.2034 0.0000  0.0000  ?       ?       -0.8377 0.5885  ?       ?      4.5845  2.2034 ?              ?         
1 1 1 -12 4   24 f 25.415  1.0376 6.6628  0.5166  7.2925  0.6874  5.8452  0.7832  26.861  1.2794 23.969  1.6338 2.892763       2.075133  
1 1 1 -12 4   25 o 30.607  1.1023 9.5455  0.6658  9.5252  0.8735  9.5738  1.0287  30.616  1.4266 30.599  1.6809 0.1658821E-01  2.204664  
1 1 1 -12 4   26 o 17.411  1.2285 3.4454  0.3803  4.1572  0.4780  2.2172  0.6279  20.254  1.1800 14.568  2.1551 5.685894       2.456948  
1 1 1 -12 4   27 o 14.971  1.1625 2.2795  0.3481  2.2795  0.3481  ?       ?       14.971  1.1625 ?       ?      ?              ?         
1 1 1 -12 4   28 o 13.892  1.8972 2.4218  0.3889  2.5624  0.4304  1.7967  0.9076  15.771  1.3646 12.013  3.5405 3.758526       3.794379  
1 1 1 -12 4   29 o 19.241  1.1632 4.2056  0.4122  5.2807  0.5434  2.7501  0.6324  22.607  1.2019 15.874  1.9917 6.732550       2.326313  
1 1 1 -12 4   30 o 7.5475  2.0035 0.6570  0.3075  0.6570  0.3075  ?       ?       7.5475  2.0035 ?       ?      ?              ?         
1 1 1 -12 4   31 o 16.075  1.5896 3.0838  0.3727  3.1324  0.4154  2.8835  0.8439  17.285  1.2017 14.864  2.9434 2.420994       3.179245  
1 1 1 -12 4   33 o 18.067  1.0774 3.4070  0.3525  3.1265  0.4123  4.1694  0.6798  17.103  1.2054 19.031  1.7860 -1.928251      2.154760  
1 1 1 -12 4   34 o 4.7530  2.2782 0.0000  0.0000  ?       ?       -0.3903 0.6186  ?       ?      4.7530  2.2782 ?              ?         
1 1 1 -12 5   1  o 99.096  2.9340 98.373  5.8042  102.220 8.5259  95.051  7.9238  100.890 4.2253 97.303  4.0717 3.587410       5.867919  
1 1 1 -12 5   2  o 276.534 8.3810 788.565 46.292  813.749 67.571  766.291 63.548  280.546 12.043 272.523 11.659 8.023285       16.76208  
1 1 1 -12 5   3  o 136.012 4.0355 186.087 10.962  192.040 16.020  180.844 15.033  138.037 5.8027 133.987 5.6098 4.050186       8.070958  
1 1 1 -12 5   4  f 101.380 3.0009 103.005 6.0746  106.723 8.9052  99.770  8.3073  103.079 4.3196 99.680  4.1670 3.399162       6.001885  
1 1 1 -12 5   5  o 105.504 4.4433 112.354 9.3735  113.595 13.433  111.175 13.086  106.065 6.3324 104.944 6.2348 1.120499       8.886629  
1 1 1 -12 5   6  f 152.188 4.5206 233.414 13.731  243.212 20.222  225.032 18.703  155.113 6.5185 149.264 6.2651 5.848694       9.041143  
1 1 1 -12 5   7  o 118.377 3.5149 140.934 8.3130  144.609 12.089  137.637 11.450  119.827 5.0444 116.927 4.8960 2.899986       7.029715  
1 1 1 -12 5   8  o 123.000 3.6503 152.159 8.9601  158.734 13.209  146.555 12.194  125.434 5.2655 120.567 5.0571 4.866936       7.300681  
1 1 1 -12 5   9  o 95.242  2.8311 90.699  5.3678  96.554  8.0730  86.059  7.1865  97.965  4.1203 92.519  3.8838 5.446022       5.662265  
1 1 1 -12 5   10 o 157.668 6.7812 257.277 21.374  262.125 30.787  252.766 29.698  159.051 9.6783 156.285 9.5011 2.766144       13.56249  
1 1 1 -12 5   11 o 56.634  1.7415 32.055  1.9674  33.550  2.9120  30.800  2.6685  57.842  2.5172 55.427  2.4073 2.414890       3.483011  
1 1 1 -12 5   12 o 68.876  2.0729 47.601  2.8539  46.435  3.9551  48.867  4.1220  67.999  2.9082 69.753  2.9547 -1.753853      4.145826  
1 1 1 -12 5   13 o 44.161  1.4316 19.516  1.2625  20.051  1.8465  19.047  1.7301  44.726  2.0642 43.596  1.9843 1.130280       2.863243  
1 1 1 -12 5   14 o 196.584 6.0239 403.172 23.679  398.297 33.088  408.290 33.902  195.417 8.4660 197.751 8.5720 -2.333786      12.04788  
1 1 1 -12 5   15 o 96.417  2.8720 93.520  5.5231  98.453  8.1856  89.397  7.4834  98.723  4.1457 94.111  3.9758 4.611534       5.744068  
1 1 1 -12 5   16 o 55.665  1.6928 31.105  1.8838  32.171  2.7081  30.106  2.6223  56.588  2.3928 54.742  2.3952 1.845890       3.385622  
1 1 1 -12 5   17 o 26.123  1.1018 6.9315  0.5604  7.2796  0.7253  6.4158  0.8828  26.956  1.3453 25.290  1.7453 1.665821       2.203612  
1 1 1 -12 5   18 o 36.976  2.5059 0.0000  0.0000  ?       ?       13.788  1.8532  ?       ?      36.976  2.5059 ?              ?         
1 1 1 -12 5   19 o 12.695  1.5254 1.7656  0.2797  1.8240  0.3083  1.4943  0.6643  13.489  1.1428 11.901  2.8286 1.588266       3.050746  
1 1 1 -12 5   20 o 18.276  1.1477 3.4401  0.3653  3.5254  0.4259  3.2026  0.7103  18.745  1.1360 17.806  1.9946 0.9396648      2.295474  
1 1 1 -12 5   21 o 56.817  2.1784 33.590  2.3378  34.307  2.8895  32.231  3.9775  57.996  2.4912 55.639  3.5744 2.356792       4.356825  
1 1 1 -12 5   22 o 35.834  1.7798 13.119  1.2706  14.837  1.8685  11.642  1.7330  38.026  2.4569 33.641  2.5757 4.384335       3.559558  
1 1 1 -12 5   23 o 34.079  1.1595 11.449  0.7643  10.571  0.9508  13.052  1.2849  32.330  1.4704 35.827  1.7932 -3.497543      2.319023  
1 1 1 -12 5   24 o 5.2790  1.6203 -0.4054 0.2331  -0.5509 0.2507  0.5256  0.6341  2.6476  1.3058 7.9104  2.9660 -5.262759      3.240674  
1 1 1 -12 5   25 o 10.172  1.3338 1.0494  0.2714  1.0494  0.2714  ?       ?       10.172  1.3338 ?       ?      ?              ?         
1 1 1 -12 5   26 o 17.130  1.9347 0.0000  0.0000  ?       ?       3.0434  0.6629  ?       ?      17.130  1.9347 ?              ?         
1 1 1 -12 5   27 o 3.8611  1.9268 0.0000  0.0000  ?       ?       -1.5174 0.6091  ?       ?      3.8611  1.9268 ?              ?         
1 1 1 -12 5   28 o 19.457  1.4849 4.0668  0.5030  4.0807  0.5856  4.0275  0.9827  19.851  1.4749 19.062  2.5776 0.7898254      2.969718  
1 1 1 -12 5   29 o 21.707  1.0648 5.1014  0.4419  5.4731  0.5637  4.5085  0.7119  22.957  1.2277 20.457  1.7400 2.500134       2.129534  
1 1 1 -12 5   30 o 16.605  1.2875 2.8804  0.4276  2.8804  0.4276  ?       ?       16.605  1.2875 ?       ?      ?              ?         
1 1 1 -12 5   31 o 9.3921  2.2664 1.1885  0.5017  0.9472  0.6375  1.5813  0.8132  8.4283  2.9981 10.356  3.3998 -1.927528      4.532865  
1 1 1 -12 5   32 o 11.115  2.7375 0.0000  0.0000  ?       ?       1.6378  0.6053  ?       ?      11.115  2.7375 ?              ?         
1 1 1 -12 5   33 o 4.5252  2.2633 0.0000  0.0000  ?       ?       -1.7588 0.8826  ?       ?      4.5252  2.2633 ?              ?         
1 1 1 -12 5   34 o 5.0684  2.0007 0.2599  0.2987  0.2599  0.2987  ?       ?       5.0684  2.0007 ?       ?      ?              ?         
1 1 1 -12 6   1  o 66.689  1.9808 44.506  2.6399  45.850  3.8278  43.288  3.6455  67.646  2.8293 65.732  2.7730 1.914719       3.961633  
1 1 1 -12 6   2  f 110.220 3.2619 122.105 7.1904  121.788 10.124  122.429 10.214  110.077 4.5986 110.363 4.6275 -0.2857590     6.523832  
1 1 1 -12 6   3  o 160.092 4.7557 258.943 15.220  263.823 21.938  254.413 21.133  161.529 6.7907 158.656 6.6599 2.873535       9.511464  
1 1 1 -12 6   4  o 153.134 6.4888 238.453 19.815  250.749 29.415  228.240 26.809  156.662 9.3882 149.606 8.9600 7.055405       12.97767  
1 1 1 -12 6   5  o 209.313 6.2736 446.166 26.226  460.725 38.321  433.338 35.970  212.451 9.0187 206.175 8.7232 6.276093       12.54714  
1 1 1 -12 6   6  o 130.173 3.8556 170.663 10.030  174.979 14.530  166.734 13.864  131.732 5.5148 128.614 5.3897 3.117325       7.711202  
1 1 1 -12 6   7  o 133.387 3.9594 178.140 10.494  192.393 15.975  167.321 13.918  137.997 5.7883 128.776 5.4040 9.221207       7.918780  
1 1 1 -12 6   8  o 27.593  1.0654 7.5251  0.5804  9.4390  0.8707  5.9944  0.7787  30.712  1.4175 24.473  1.5909 6.239454       2.130779  
1 1 1 -12 6   9  o 39.537  1.8574 15.540  1.4535  14.813  1.9040  16.555  2.2501  38.443  2.4764 40.630  2.7690 -2.186905      3.714850  
1 1 1 -12 6   10 o 184.968 8.0972 360.322 29.935  352.646 41.436  368.701 43.292  183.017 11.320 186.919 11.580 -3.901962      16.19441  
1 1 1 -12 6   11 o 95.573  2.8419 91.474  5.4068  97.719  8.1343  86.531  7.2368  98.457  4.1309 92.689  3.9038 5.767937       5.683702  
1 1 1 -12 6   12 f 34.348  1.1757 11.756  0.8044  13.355  1.1801  10.369  1.0994  36.520  1.6157 32.176  1.7084 4.343098       2.351373  
1 1 1 -12 6   13 o 95.033  2.8321 90.997  5.3765  94.062  7.8364  88.272  7.3901  96.530  4.0591 93.535  3.9505 2.995087       5.664114  
1 1 1 -12 6   14 o 131.455 3.9407 175.088 10.319  166.782 13.870  185.387 15.443  128.046 5.4161 134.865 5.7255 -6.818985      7.881333  
1 1 1 -12 6   15 o 24.298  1.1367 6.0182  0.5358  7.7630  0.7625  4.3155  0.7532  27.845  1.3691 20.751  1.8148 7.093712       2.273332  
1 1 1 -12 6   16 o 75.705  2.2736 57.265  3.4171  62.582  5.2318  53.309  4.5125  78.715  3.3233 72.695  3.1037 6.019371       4.547247  
1 1 1 -12 6   17 o 111.117 4.8676 128.555 10.719  119.888 14.070  140.542 16.547  106.945 6.5783 115.288 7.1764 -8.343048      9.735241  
1 1 1 -12 6   18 o 55.214  2.0361 31.286  2.2059  28.504  3.3748  33.362  2.9147  52.962  3.1861 57.466  2.5360 -4.503937      4.072159  
1 1 1 -12 6   19 o 11.330  1.5830 0.8743  0.2581  0.6894  0.2754  2.2089  0.7397  8.1209  1.7455 14.538  2.6415 -6.417244      3.166098  
1 1 1 -12 6   20 o 69.266  2.1233 49.192  2.9413  49.564  4.1511  48.818  4.1681  69.539  2.9847 68.993  3.0207 0.5461578      4.246561  
1 1 1 -12 6   21 o 28.473  1.6665 8.2752  0.9339  8.3018  1.2191  8.2373  1.4530  28.579  2.1328 28.367  2.5612 0.2124901      3.332900  
1 1 1 -12 6   22 o 19.358  1.2566 4.1823  0.4392  5.2775  0.5686  2.5620  0.6916  22.889  1.2421 15.828  2.1848 7.061559       2.513194  
1 1 1 -12 6   23 o 44.491  1.4377 19.615  1.2537  23.898  2.0366  17.001  1.5909  48.227  2.1115 40.756  1.9517 7.470421       2.875360  
1 1 1 -12 6   24 o 4.0768  1.7166 0.0244  0.2387  0.0244  0.2387  ?       ?       4.0768  1.7166 ?       ?      ?              ?         
1 1 1 -12 6   25 o 20.034  1.4981 4.4140  0.4928  7.4851  0.7290  1.8283  0.6689  27.149  1.3425 12.919  2.6787 14.23025       2.996293  
1 1 1 -12 6   26 o 19.522  1.1698 3.8697  0.4568  3.8697  0.4568  ?       ?       19.522  1.1698 ?       ?      ?              ?         
1 1 1 -12 6   27 o 6.8138  1.4281 0.5126  0.3056  0.9318  0.3277  -2.2784 0.8455  9.2732  1.8322 4.3544  2.1910 4.918846       2.856125  
1 1 1 -12 6   28 o 5.5865  1.5699 0.2404  0.2499  0.3618  0.2733  -0.3780 0.6169  5.9054  1.9709 5.2676  2.4441 0.6377964      3.139805  
1 1 1 -12 6   29 o 22.015  1.2587 5.0631  0.5542  5.0631  0.5542  ?       ?       22.015  1.2587 ?       ?      ?              ?         
1 1 1 -12 6   30 o 9.6855  1.8637 1.1956  0.2978  1.2211  0.3168  1.0020  0.8721  10.694  1.4813 8.6769  3.4205 2.017205       3.727471  
1 1 1 -12 6   31 o 13.171  1.7972 2.1702  0.4559  2.0928  0.6477  2.2463  0.6418  12.863  2.6085 13.480  2.4728 -0.6165228     3.594326  
1 1 1 -12 6   32 f 14.543  1.2436 2.0475  0.3129  1.7427  0.3530  3.1653  0.6761  12.697  1.3900 16.390  2.0625 -3.692699      2.487160  
1 1 1 -12 6   33 o 9.5120  3.4986 0.0000  0.0000  ?       ?       1.7128  0.8746  ?       ?      9.5120  3.4986 ?              ?         
1 1 1 -12 7   1  o 88.594  2.6242 78.202  4.6244  84.017  6.9944  73.685  6.1638  91.490  3.8225 85.698  3.5963 5.791817       5.248301  
1 1 1 -12 7   2  o 158.956 5.8758 251.796 17.105  244.171 20.305  270.434 31.747  155.420 6.5323 162.492 9.7688 -7.072052      11.75157  
1 1 1 -12 7   3  o 78.087  3.2719 60.546  5.0574  56.330  6.6092  66.503  7.8557  74.867  4.4140 81.307  4.8309 -6.440376      6.543726  
1 1 1 -12 7   4  o 171.152 7.3017 300.896 24.976  308.192 36.152  294.235 34.547  173.082 10.444 169.223 10.207 3.858795       14.60344  
1 1 1 -12 7   5  o 115.258 3.4123 133.632 7.8624  136.264 11.324  131.182 10.925  116.347 4.8666 114.169 4.7844 2.177681       6.824534  
1 1 1 -12 7   6  o 80.402  2.3965 64.414  3.8338  69.284  5.7893  60.609  5.1165  83.082  3.4841 77.722  3.2915 5.359406       4.793047  
1 1 1 -12 7   7  o 6.6710  1.6584 0.0117  0.2599  -0.2169 0.2901  0.9399  0.5846  3.7245  1.7074 9.6176  2.8436 -5.893126      3.316861  
1 1 1 -12 7   8  o 97.476  2.8928 95.600  5.6396  95.600  7.9634  95.601  7.9877  97.477  4.0848 97.475  4.0973 0.1274109E-02  5.785608  
1 1 1 -12 7   9  o 57.165  2.4771 31.470  2.7358  27.947  3.3828  38.129  4.6511  52.757  3.2061 61.574  3.7769 -8.816700      4.954140  
1 1 1 -12 7   10 o 121.173 3.6042 148.416 8.7284  152.077 12.634  145.073 12.073  122.586 5.1531 119.760 5.0404 2.825600       7.208319  
1 1 1 -12 7   11 o 16.754  1.5205 3.3627  0.4151  4.6684  0.5402  1.4810  0.6485  21.598  1.2506 11.910  2.7719 9.688238       3.040948  
1 1 1 -12 7   12 o 132.208 3.9540 177.385 10.437  184.418 15.314  171.286 14.262  134.610 5.6884 129.805 5.4935 4.804749       7.907993  
1 1 1 -12 7   13 o 122.202 3.6538 151.628 8.9258  154.796 12.866  148.689 12.394  123.415 5.2123 120.990 5.1218 2.425301       7.307604  
1 1 1 -12 7   14 o 36.910  1.2597 13.485  0.9124  12.850  1.1695  14.472  1.4584  35.818  1.6325 38.002  1.9189 -2.183079      2.519375  
1 1 1 -12 7   15 f 63.843  1.9294 40.142  2.4206  36.710  3.0964  45.536  3.8815  60.430  2.5620 67.257  2.8856 -6.826363      3.858799  
1 1 1 -12 7   16 o 149.464 4.5826 232.104 13.664  222.895 18.545  243.040 20.209  146.366 6.3351 152.561 6.6233 -6.195465      9.165210  
1 1 1 -12 7   17 o 116.470 5.1826 143.503 11.968  134.007 15.740  156.516 18.427  112.271 7.0100 120.669 7.6354 -8.397346      10.36524  
1 1 1 -12 7   18 o 52.732  1.6352 28.081  1.7235  28.291  2.4020  27.858  2.4745  52.945  2.2684 52.519  2.3558 0.4256783      3.270392  
1 1 1 -12 7   19 o 66.487  2.0299 45.015  2.6944  43.929  3.6844  46.265  3.9505  65.655  2.8059 67.319  2.9342 -1.664169      4.059838  
1 1 1 -12 7   20 o 18.999  2.2864 0.0000  0.0000  ?       ?       3.6676  0.8688  ?       ?      18.999  2.2864 ?              ?         
1 1 1 -12 7   21 o 7.2943  2.2162 -0.7098 0.6041  -1.4409 0.7390  0.7627  1.0488  4.7003  2.3061 9.8883  3.7853 -5.188020      4.432431  
1 1 1 -12 7   22 o 16.602  1.1055 2.7729  0.3671  2.7729  0.3671  ?       ?       16.602  1.1055 ?       ?      ?              ?         
1 1 1 -12 7   23 o 16.016  1.5916 3.2378  0.3887  3.8380  0.4592  1.7211  0.7301  19.502  1.1774 12.529  2.9574 6.972926       3.183189  
1 1 1 -12 7   24 o 9.9783  1.7413 0.9180  0.2682  0.8426  0.2908  1.3467  0.6932  8.9396  1.6880 11.017  3.0461 -2.077350      3.482556  
1 1 1 -12 7   25 o 25.882  1.3421 6.8159  0.6947  6.8159  0.6947  ?       ?       25.882  1.3421 ?       ?      ?              ?         
1 1 1 -12 7   26 o 5.1475  1.4079 0.0847  0.2610  0.4220  0.2854  -1.6349 0.6446  6.3457  2.0095 3.9492  1.9724 2.396480       2.815772  
1 1 1 -12 7   27 o 8.9792  1.7390 1.0583  0.2981  1.1885  0.3187  0.1454  0.8439  10.712  1.4876 7.2467  3.1439 3.465103       3.478044  
1 1 1 -12 7   28 o 10.411  1.4752 1.1396  0.3072  1.1396  0.3072  ?       ?       10.411  1.4752 ?       ?      ?              ?         
1 1 1 -12 7   29 o 15.475  2.1629 0.0000  0.0000  ?       ?       2.7085  0.6694  ?       ?      15.475  2.1629 ?              ?         
1 1 1 -12 7   30 o 12.075  2.3179 2.0767  0.5685  2.1243  0.7178  1.9968  0.9310  12.755  2.8815 11.395  3.6315 1.360031       4.635823  
1 1 1 -12 7   31 o 9.1777  2.2050 1.2044  0.4814  1.3619  0.7260  1.0809  0.6432  9.6005  3.2123 8.7549  3.0213 0.8455830      4.409900  
1 1 1 -12 7   32 o 17.861  1.2680 3.4320  0.4530  3.4320  0.4530  ?       ?       17.861  1.2680 ?       ?      ?              ?         
1 1 1 -12 8   1  o 171.634 5.1128 298.322 17.522  309.505 25.679  288.578 23.969  174.595 7.3539 168.674 7.1051 5.921127       10.22562  
1 1 1 -12 8   2  o 96.264  4.0232 93.089  7.7458  93.089  7.7458  ?       ?       96.264  4.0232 ?       ?      ?              ?         
1 1 1 -12 8   3  o 109.561 4.6104 120.398 10.031  130.538 15.321  112.789 13.272  113.515 6.7484 105.607 6.2835 7.908730       9.220792  
1 1 1 -12 8   4  o 213.913 6.4636 465.426 27.491  502.125 41.689  437.186 36.570  221.151 9.4254 206.675 8.8471 14.47577       12.92711  
1 1 1 -12 8   5  o 57.941  1.7490 33.354  2.0159  36.349  3.0504  31.031  2.6859  60.228  2.5324 55.653  2.4131 4.574646       3.498020  
1 1 1 -12 8   6  f 54.521  1.6603 29.263  1.7900  33.245  2.8002  26.511  2.3276  57.599  2.4307 51.443  2.2623 6.155941       3.320620  
1 1 1 -12 8   7  o 58.567  1.7759 34.005  2.0606  31.830  2.7015  37.032  3.1864  56.358  2.3967 60.777  2.6214 -4.418438      3.551867  
1 1 1 -12 8   8  o 69.518  2.9713 48.526  4.1196  46.923  5.5846  50.440  6.1017  68.275  4.0898 70.762  4.3115 -2.487015      5.942632  
1 1 1 -12 8   9  o 123.381 3.6736 153.904 9.0586  157.810 13.114  150.339 12.528  124.861 5.2515 121.901 5.1384 2.959999       7.347213  
1 1 1 -12 8   10 o 72.382  2.1706 51.083  3.0734  60.058  5.0219  45.710  3.8861  77.295  3.2486 67.470  2.8799 9.824509       4.341275  
1 1 1 -12 8   11 o 155.148 4.6670 246.011 14.466  239.568 19.914  253.211 21.050  153.050 6.5056 157.246 6.6933 -4.195618      9.334040  
1 1 1 -12 8   12 o 114.056 3.4043 131.864 7.7654  131.472 10.934  132.263 11.030  113.890 4.8003 114.223 4.8284 -0.3331146     6.808547  
1 1 1 -12 8   13 o 45.973  1.4827 20.754  1.3484  24.353  2.1037  18.245  1.7566  49.284  2.1343 42.662  2.0588 6.622276       2.965446  
1 1 1 -12 8   14 o 59.560  2.5433 35.635  3.0296  35.635  3.0296  ?       ?       59.560  2.5433 ?       ?      ?              ?         
1 1 1 -12 8   15 o 160.697 4.9339 269.818 15.852  266.115 22.087  273.752 22.765  159.619 6.9185 161.775 7.0361 -2.156006      9.867721  
1 1 1 -12 8   16 o 90.537  3.9092 83.501  6.9884  77.129  9.0602  92.861  10.980  86.493  5.2375 94.581  5.8047 -8.088234      7.818322  
1 1 1 -12 8   17 o 54.555  1.6896 30.039  1.8431  30.791  2.6099  29.290  2.6031  55.242  2.3622 53.868  2.4162 1.374840       3.379110  
1 1 1 -12 8   19 o 38.528  1.3036 15.007  1.0024  16.064  1.4148  13.942  1.4204  39.906  1.7727 37.150  1.9118 2.756138       2.607160  
1 1 1 -12 8   20 o 22.790  2.0798 5.2740  0.9480  5.2740  0.9480  ?       ?       22.790  2.0798 ?       ?      ?              ?         
1 1 1 -12 8   21 o 9.6788  1.4146 0.0701  0.2544  -0.2645 0.2706  2.6098  0.7455  3.4062  1.5946 15.951  2.3369 -12.54518      2.829102  
1 1 1 -12 8   22 o 23.996  1.3050 5.8163  0.6263  5.8163  0.6263  ?       ?       23.996  1.3050 ?       ?      ?              ?         
1 1 1 -12 8   23 o 33.497  1.2386 11.211  0.8186  14.157  1.2570  9.0408  1.0788  37.262  1.6867 29.732  1.8142 7.530048       2.477138  
1 1 1 -12 8   24 o 18.964  2.0311 0.0000  0.0000  ?       ?       3.7177  0.7704  ?       ?      18.964  2.0311 ?              ?         
1 1 1 -12 8   25 o 5.7891  1.4873 0.2728  0.2621  0.5262  0.2817  -1.3644 0.7160  7.0053  1.9435 4.5729  2.2520 2.432337       2.974671  
1 1 1 -12 8   26 o 9.8099  1.7042 1.3574  0.3317  1.6087  0.3643  0.1355  0.8032  12.486  1.4586 7.1334  3.0805 5.353003       3.408368  
1 1 1 -12 8   27 o 13.535  1.5265 1.9738  0.3263  1.9539  0.3680  2.0469  0.7053  13.771  1.3362 13.300  2.7450 0.4703960      3.052948  
1 1 1 -12 8   28 o 9.4807  3.0669 0.0000  0.0000  ?       ?       1.1579  0.6622  ?       ?      9.4807  3.0669 ?              ?         
1 1 1 -12 8   29 o 10.482  1.9362 1.5491  0.3636  1.6567  0.3907  0.8536  0.9932  12.443  1.5700 8.5215  3.5398 3.921984       3.872334  
1 1 1 -12 8   30 o 16.666  1.3119 3.2179  0.3814  3.3815  0.4523  2.8149  0.7097  17.903  1.2632 15.429  2.2997 2.473524       2.623815  
1 1 1 -12 8   31 o 6.3636  2.1516 0.4784  0.3257  0.4784  0.3257  ?       ?       6.3636  2.1516 ?       ?      ?              ?         
1 1 1 -12 8   32 o 4.6481  1.4714 -0.0021 0.2779  0.1953  0.3025  -1.0709 0.7039  4.8960  1.9829 4.4002  2.1744 0.4958892      2.942791  
1 1 1 -12 9   1  o 122.604 4.4670 152.822 10.384  154.017 12.825  150.546 17.693  123.560 5.1898 121.649 7.2721 1.911270       8.934035  
1 1 1 -12 9   2  o 258.924 16.561 730.544 85.761  730.544 85.761  ?       ?       258.924 16.561 ?       ?      ?              ?         
1 1 1 -12 9   3  o 168.566 5.0348 288.680 16.961  295.990 24.564  282.018 23.448  170.572 7.2006 166.560 7.0390 4.011337       10.06952  
1 1 1 -12 9   4  o 198.773 5.9795 403.862 23.724  420.912 34.906  389.225 32.341  202.570 8.6159 194.975 8.2936 7.594238       11.95901  
1 1 1 -12 9   5  o 152.649 4.5513 235.925 13.869  245.574 20.383  227.606 18.925  155.507 6.5536 149.791 6.3173 5.716003       9.102621  
1 1 1 -12 9   6  o 44.079  1.3995 19.058  1.2199  22.289  1.9068  16.819  1.5873  47.175  2.0209 40.982  1.9366 6.192738       2.799008  
1 1 1 -12 9   7  o 146.099 6.2665 219.904 18.291  226.545 26.616  213.959 25.180  148.125 8.9843 144.074 8.7385 4.050842       12.53308  
1 1 1 -12 9   8  o 74.673  2.2337 55.915  3.3326  58.037  4.8494  54.016  4.5874  76.010  3.1900 73.336  3.1277 2.673920       4.467477  
1 1 1 -12 9   9  o 31.252  1.4523 9.7773  0.9078  9.7773  0.9078  ?       ?       31.252  1.4523 ?       ?      ?              ?         
1 1 1 -12 9   10 o 45.813  1.4458 21.034  1.3211  21.016  1.8022  21.055  1.9423  45.796  1.9676 45.831  2.1190 -0.3512955E-01 2.891668  
1 1 1 -12 9   11 o 74.043  2.2280 55.078  3.2973  56.914  4.7663  53.393  4.5662  75.223  3.1681 72.863  3.1334 2.359322       4.455915  
1 1 1 -12 9   12 o 121.195 3.6294 149.137 8.7967  150.791 12.539  147.535 12.344  121.852 5.1453 120.538 5.1203 1.313766       7.258878  
1 1 1 -12 9   13 o 22.800  1.1918 5.1731  0.4941  5.1251  0.5859  5.2912  0.9196  22.626  1.2946 22.973  2.0015 -0.3465939     2.383697  
1 1 1 -12 9   14 o 76.678  2.3205 59.347  3.5584  60.142  5.0341  58.554  5.0305  77.196  3.2606 76.161  3.3025 1.035416       4.640917  
1 1 1 -12 9   15 o 29.905  1.5411 9.1069  0.9073  9.8670  1.2150  8.1485  1.3643  31.350  1.9378 28.459  2.3969 2.890203       3.082245  
1 1 1 -12 9   16 o 94.924  2.8741 91.918  5.4433  88.624  7.3975  95.807  8.0383  93.123  3.9719 96.726  4.1552 -3.602371      5.748213  
1 1 1 -12 9   17 o 33.578  1.2511 11.326  0.8338  13.296  1.2088  9.5382  1.1517  36.371  1.6618 30.784  1.8706 5.587051       2.502154  
1 1 1 -12 9   18 o 57.700  1.7845 33.832  2.0586  34.042  2.8792  33.612  2.9446  57.896  2.4865 57.504  2.5604 0.3928490      3.569051  
1 1 1 -12 9   19 o 26.706  2.0385 7.6438  1.0278  10.093  1.4224  4.9674  1.4869  31.518  2.2564 21.894  3.3956 9.623672       4.076962  
1 1 1 -12 9   20 o 24.003  1.8108 6.1515  0.5923  6.2456  0.6399  5.5894  1.5644  24.906  1.2847 23.100  3.3860 1.806040       3.621544  
1 1 1 -12 9   21 o 58.362  1.8339 35.044  2.1355  37.386  3.1566  33.069  2.8998  60.128  2.6249 56.595  2.5619 3.533699       3.667848  
1 1 1 -12 9   22 o 12.464  3.1054 0.0000  0.0000  ?       ?       1.7137  0.7722  ?       ?      12.464  3.1054 ?              ?         
1 1 1 -12 9   23 o 18.819  2.0759 0.0000  0.0000  ?       ?       3.6639  0.7813  ?       ?      18.819  2.0759 ?              ?         
1 1 1 -12 9   24 o 35.702  1.2819 13.051  0.9103  15.138  1.3480  11.302  1.2341  38.338  1.7581 33.066  1.8661 5.272755       2.563839  
1 1 1 -12 9   25 o 4.9231  1.5967 -0.0976 0.2868  0.0637  0.3042  -1.3917 0.8616  4.6649  1.9497 5.1812  2.5292 -0.5162878     3.193443  
1 1 1 -12 9   26 o 13.629  2.7845 0.0000  0.0000  ?       ?       2.1432  0.7327  ?       ?      13.629  2.7845 ?              ?         
1 1 1 -12 9   27 o 11.434  1.4810 2.0823  0.3738  3.0126  0.4430  -0.2171 0.6964  17.037  1.3000 5.8310  2.6615 11.20628       2.962025  
1 1 1 -12 9   28 o 13.708  1.7293 2.7992  0.4006  3.5479  0.4801  1.0822  0.7270  18.387  1.3056 9.0305  3.2027 9.356076       3.458555  
1 1 1 -12 9   29 o 12.273  1.4882 0.4236  0.5645  5.1005  0.9593  -2.0539 0.6982  20.820  2.3037 3.7254  1.8845 17.09435       2.976362  
1 1 1 -12 9   30 o 11.244  1.5578 1.3791  0.3503  1.3791  0.3503  ?       ?       11.244  1.5578 ?       ?      ?              ?         
1 1 1 -12 9   31 o 3.9605  1.9929 0.0000  0.0000  ?       ?       -1.5897 0.7105  ?       ?      3.9605  1.9929 ?              ?         
1 1 1 -12 9   32 o 10.613  3.6702 0.0000  0.0000  ?       ?       2.2001  0.9496  ?       ?      10.613  3.6702 ?              ?         
1 1 1 -12 10  1  o 178.644 7.7367 332.436 27.603  322.391 37.846  343.852 40.347  175.890 10.759 181.399 11.121 -5.508987      15.47339  
1 1 1 -12 10  2  o 72.773  2.1875 51.981  3.1331  59.607  5.0005  47.052  4.0201  77.058  3.2446 68.487  2.9349 8.570709       4.375056  
1 1 1 -12 10  3  o 168.322 5.0369 288.546 16.953  285.067 23.671  292.209 24.290  167.302 7.0744 169.342 7.1719 -2.040253      10.07386  
1 1 1 -12 10  4  o 159.513 4.7651 258.149 15.172  268.898 22.321  248.918 20.685  162.541 6.8662 156.486 6.6092 6.054611       9.530296  
1 1 1 -12 10  5  o 126.076 3.7499 159.419 9.3964  171.998 14.282  149.819 12.477  130.379 5.4773 121.772 5.1231 8.607330       7.499741  
1 1 1 -12 10  6  o 182.363 7.9796 350.098 29.079  359.665 42.179  341.431 40.146  184.620 11.423 180.106 11.145 4.513733       15.95926  
1 1 1 -12 10  7  o 93.308  2.7789 87.640  5.1841  89.411  7.4500  85.978  7.2184  94.218  3.9536 92.399  3.9061 1.818748       5.557766  
1 1 1 -12 10  8  f 27.907  1.1674 7.8723  0.6419  9.4449  0.9093  6.3094  0.9064  30.716  1.4801 25.098  1.8058 5.617655       2.334852  
1 1 1 -12 10  9  o 122.503 3.6566 151.566 8.9277  144.844 12.038  159.783 13.309  119.543 5.0349 125.464 5.3040 -5.921165      7.313195  
1 1 1 -12 10  10 o 17.596  2.4039 0.0000  0.0000  ?       ?       3.1067  0.8460  ?       ?      17.596  2.4039 ?              ?         
1 1 1 -12 10  11 o 78.027  2.3366 61.242  3.6440  60.424  5.0505  62.132  5.2630  77.490  3.2588 78.563  3.3495 -1.073639      4.673218  
1 1 1 -12 10  12 o 128.548 3.8558 168.234 9.9100  166.261 13.816  170.324 14.222  127.792 5.4057 129.303 5.4996 -1.511665      7.711508  
1 1 1 -12 10  13 o 122.690 3.7005 153.809 9.0750  157.805 13.110  150.131 12.575  124.195 5.2778 121.184 5.1885 3.011551       7.401025  
1 1 1 -12 10  14 o 58.403  2.5108 34.453  2.9285  36.321  4.2824  32.812  4.0138  59.881  3.5758 56.924  3.5255 2.956268       5.021505  
1 1 1 -12 10  15 f 165.451 5.1947 292.327 17.189  291.072 24.208  293.603 24.411  165.115 7.3308 165.786 7.3621 -0.6711578     10.38947  
1 1 1 -12 10  16 o 17.143  2.4387 0.0000  0.0000  ?       ?       2.9694  0.8361  ?       ?      17.143  2.4387 ?              ?         
1 1 1 -12 10  17 o 25.876  2.4351 6.7859  1.2602  6.7859  1.2602  ?       ?       25.876  2.4351 ?       ?      ?              ?         
1 1 1 -12 10  18 o 16.411  2.4646 3.1693  0.7713  3.9452  0.9625  1.7773  1.2892  19.692  2.4439 13.129  4.2806 6.563023       4.929136  
1 1 1 -12 10  19 o 55.193  1.7370 30.819  1.9059  34.286  2.8959  28.171  2.5314  57.879  2.5017 52.507  2.4105 5.371674       3.474071  
1 1 1 -12 10  20 o 47.670  1.9619 24.091  1.7507  25.239  2.1630  21.912  2.9811  49.678  2.1771 45.661  3.2643 4.016697       3.923704  
1 1 1 -12 10  21 o 14.265  1.2126 2.0536  0.3460  2.0536  0.3460  ?       ?       14.265  1.2126 ?       ?      ?              ?         
1 1 1 -12 10  22 o 14.764  1.2668 2.2048  0.3741  2.2048  0.3741  ?       ?       14.764  1.2668 ?       ?      ?              ?         
1 1 1 -12 10  23 o 34.414  1.2240 12.144  0.8349  12.159  1.1100  12.126  1.2669  34.495  1.6089 34.334  1.8449 0.1615715      2.447921  
1 1 1 -12 10  24 o 6.7103  2.0579 0.4748  0.3024  0.4748  0.3024  ?       ?       6.7103  2.0579 ?       ?      ?              ?         
1 1 1 -12 10  25 o 8.9116  3.2359 0.0000  0.0000  ?       ?       0.8544  0.7460  ?       ?      8.9116  3.2359 ?              ?         
1 1 1 -12 10  26 o 27.651  1.2063 8.1343  0.6553  9.5510  0.9114  6.6182  0.9429  30.325  1.5028 24.977  1.8875 5.348293       2.412660  
1 1 1 -12 10  27 o 15.093  1.7229 3.2900  0.4187  4.3037  0.5136  1.2804  0.7231  20.324  1.2634 9.8617  3.2058 10.46201       3.445760  
1 1 1 -12 10  28 o 28.396  1.5948 8.8261  0.8632  10.585  1.5071  7.9674  1.0530  29.981  2.5134 26.811  1.9638 3.170450       3.189573  
1 1 1 -12 10  29 o 22.946  1.3089 5.5738  0.6007  5.5738  0.6007  ?       ?       22.946  1.3089 ?       ?      ?              ?         
1 1 1 -12 10  30 f 10.435  1.6712 1.2069  0.3488  1.2069  0.3488  ?       ?       10.435  1.6712 ?       ?      ?              ?         
1 1 1 -12 10  31 f 2.7281  1.3694 -0.8546 0.3263  -0.8546 0.3263  ?       ?       2.7281  1.3694 ?       ?      ?              ?         
1 1 1 -12 10  32 o 9.8511  2.2056 1.2521  0.4236  1.2521  0.4236  ?       ?       9.8511  2.2056 ?       ?      ?              ?         
1 1 1 -12 11  1  o 69.163  2.0596 47.364  2.8205  43.803  3.6872  52.385  4.3788  66.082  2.7899 72.245  3.0305 -6.163841      4.119168  
1 1 1 -12 11  2  o 71.515  2.1397 51.171  3.0540  53.764  4.5004  48.957  4.1578  73.185  3.0746 69.845  2.9765 3.340034       4.279336  
1 1 1 -12 11  3  o 163.356 4.8954 272.114 15.993  270.939 22.493  273.315 22.745  163.011 6.8993 163.702 6.9469 -0.6914063     9.790851  
1 1 1 -12 11  4  o 71.245  2.6586 49.496  3.4484  54.869  6.5204  47.410  4.0631  73.764  4.4198 68.726  2.9560 5.038582       5.317175  
1 1 1 -12 11  5  o 20.073  2.2684 4.2983  0.8024  4.5866  0.9706  3.6757  1.4264  21.391  2.2686 18.756  3.9289 2.635572       4.536861  
1 1 1 -12 11  6  o 85.882  2.5623 73.868  4.3854  78.369  6.5454  70.202  5.9075  88.231  3.7092 83.532  3.5360 4.698395       5.124651  
1 1 1 -12 11  7  o 42.263  1.3676 17.910  1.1529  18.102  1.5788  17.691  1.6875  42.508  1.8571 42.017  2.0081 0.4912643      2.735198  
1 1 1 -12 11  8  o 127.462 3.8087 164.991 9.7068  163.089 13.549  166.996 13.913  126.722 5.3459 128.201 5.4264 -1.479149      7.617358  
1 1 1 -12 11  9  o 152.944 4.6062 239.713 14.088  237.344 19.711  242.187 20.142  152.194 6.4755 153.695 6.5527 -1.500641      9.212496  
1 1 1 -12 11  10 o 113.332 3.3873 130.112 7.6744  128.168 10.666  132.200 11.051  112.470 4.7417 114.195 4.8386 -1.724442      6.774637  
1 1 1 -12 11  11 o 80.960  3.4665 66.033  5.6130  66.033  5.6130  ?       ?       80.960  3.4665 ?       ?      ?              ?         
1 1 1 -12 11  12 o 71.193  2.1525 51.069  3.0647  51.464  4.3371  50.675  4.3313  71.470  3.0342 70.916  3.0538 0.5534363      4.304907  
1 1 1 -12 11  13 o 33.134  1.6639 10.931  1.0902  13.498  1.6241  8.8262  1.4708  36.650  2.2157 29.618  2.4829 7.031292       3.327726  
1 1 1 -12 11  14 o 66.617  2.0346 44.768  2.7092  46.395  3.9127  43.270  3.7548  67.776  2.8865 65.458  2.8681 2.318024       4.069147  
1 1 1 -12 11  15 o 59.765  1.8410 36.110  2.2000  37.171  3.1467  35.094  3.0771  60.626  2.5951 58.904  2.6119 1.722572       3.681970  
1 1 1 -12 11  16 o 42.901  1.4162 18.149  1.1869  16.773  1.5015  20.441  1.9380  40.810  1.8396 44.992  2.1537 -4.182823      2.832428  
1 1 1 -12 11  17 o 42.432  3.1715 0.0000  0.0000  ?       ?       18.508  2.6914  ?       ?      42.432  3.1715 ?              ?         
1 1 1 -12 11  19 o 8.9845  1.7499 0.9653  0.2955  1.0936  0.3190  0.1870  0.7856  10.402  1.5332 7.5667  3.1461 2.835456       3.499769  
1 1 1 -12 11  20 o 32.571  1.2448 10.649  0.7884  10.218  0.9954  11.375  1.2916  31.753  1.5674 33.388  1.9342 -1.635288      2.489578  
1 1 1 -12 11  21 o 35.669  1.3063 12.699  0.9201  15.809  1.4265  10.483  1.2040  39.334  1.8133 32.004  1.8810 7.329636       2.612686  
1 1 1 -12 11  22 o 21.851  1.3375 4.8424  0.5845  4.8424  0.5845  ?       ?       21.851  1.3375 ?       ?      ?              ?         
1 1 1 -12 11  23 o 39.584  1.8460 16.192  1.4615  16.192  1.4615  ?       ?       39.584  1.8460 ?       ?      ?              ?         
1 1 1 -12 11  24 o 12.068  3.3412 0.0000  0.0000  ?       ?       1.7301  0.8334  ?       ?      12.068  3.3412 ?              ?         
1 1 1 -12 11  25 o 24.750  1.2137 6.6219  0.5752  7.3726  0.7449  5.5136  0.9051  26.736  1.3931 22.764  1.9879 3.971399       2.427464  
1 1 1 -12 11  26 o 10.704  3.2391 0.0000  0.0000  ?       ?       1.4875  0.7525  ?       ?      10.704  3.2391 ?              ?         
1 1 1 -12 11  27 o 18.220  2.2668 4.3754  0.7805  5.5249  1.0884  3.1586  1.1198  21.651  2.5134 14.789  3.7731 6.861453       4.533618  
1 1 1 -12 11  28 o 19.263  1.2667 4.1227  0.4514  4.1578  0.5482  4.0488  0.7955  19.765  1.3867 18.760  2.1202 1.004618       2.533439  
1 1 1 -12 11  30 o 20.952  2.0737 0.0000  0.0000  ?       ?       5.2955  0.8689  ?       ?      20.952  2.0737 ?              ?         
1 1 1 -12 11  31 o 5.1992  1.5702 0.1704  0.3125  0.4043  0.3440  -0.9373 0.7485  5.8230  2.1843 4.5753  2.2564 1.247714       3.140483  
1 1 1 -12 12  1  o 95.520  2.8342 91.718  5.4051  88.692  7.3866  95.205  7.9301  93.840  3.9357 97.199  4.0793 -3.358810      5.668402  
1 1 1 -12 12  2  o 130.599 3.8950 172.035 10.129  163.432 13.581  182.821 15.206  126.992 5.3471 134.206 5.6651 -7.213104      7.790024  
1 1 1 -12 12  3  o 99.739  4.2336 98.216  8.2514  88.182  10.416  115.128 13.522  93.208  5.5873 106.269 6.3620 -13.06073      8.467156  
1 1 1 -12 12  4  o 147.697 4.4248 221.696 13.038  213.014 17.705  231.984 19.272  144.608 6.1216 150.786 6.3906 -6.177658      8.849506  
1 1 1 -12 12  5  o 139.741 4.1792 198.305 11.657  191.307 15.896  206.447 17.146  137.128 5.7961 142.354 6.0222 -5.225952      8.358337  
1 1 1 -12 12  6  o 28.449  1.0100 8.0542  0.5729  7.4754  0.7742  8.7548  0.8517  27.326  1.4166 29.572  1.4401 -2.245617      2.020050  
1 1 1 -12 12  7  o 112.558 3.3661 128.317 7.5775  129.054 10.748  127.589 10.685  112.879 4.7609 112.236 4.7598 0.6423950      6.732206  
1 1 1 -12 12  8  o 95.841  2.8618 92.448  5.4697  88.932  7.4070  96.666  8.1114  93.867  3.9455 97.816  4.1463 -3.949425      5.723505  
1 1 1 -12 12  9  o 67.599  2.0452 45.718  2.7576  48.632  4.0877  43.284  3.7357  69.562  2.9382 65.636  2.8457 3.925705       4.090377  
1 1 1 -12 12  10 o 27.349  1.9627 0.0000  0.0000  ?       ?       7.4985  1.0736  ?       ?      27.349  1.9627 ?              ?         
1 1 1 -12 12  11 o 105.110 3.1708 112.181 6.6601  116.093 9.6636  108.642 9.1918  106.838 4.5225 103.382 4.4456 3.456017       6.341625  
1 1 1 -12 12  12 o 49.449  2.1482 24.637  2.1174  24.204  2.8681  25.156  3.1392  48.988  2.9274 49.910  3.1449 -0.9215431     4.296480  
1 1 1 -12 12  13 o 34.900  1.3158 12.391  0.9048  13.471  1.2153  11.049  1.3551  36.642  1.6584 33.158  2.0434 3.484230       2.631652  
1 1 1 -12 12  14 f 38.213  1.3283 14.704  1.0083  14.842  1.3536  14.532  1.5115  38.428  1.7612 37.998  1.9889 0.4299927      2.656609  
1 1 1 -12 12  15 o 62.041  1.9180 38.961  2.3764  41.060  3.4768  37.121  3.2556  63.598  2.7334 60.485  2.6913 3.113842       3.835922  
1 1 1 -12 12  16 o 43.796  2.1843 19.648  1.8965  19.484  2.5172  19.863  2.8843  43.656  2.8830 43.937  3.2823 -0.2809067     4.368617  
1 1 1 -12 12  17 o 74.528  2.3114 57.176  3.4326  61.172  5.1304  53.938  4.6187  76.818  3.3394 72.239  3.1968 4.578537       4.622879  
1 1 1 -12 12  18 o 13.252  1.7099 2.8158  0.3941  3.5894  0.4471  0.1196  0.8347  18.889  1.1835 7.6148  3.2085 11.27466       3.419833  
1 1 1 -12 12  19 o 17.394  1.1468 3.0452  0.3989  3.0452  0.3989  ?       ?       17.394  1.1468 ?       ?      ?              ?         
1 1 1 -12 12  20 o 37.632  1.7327 14.441  1.3041  14.441  1.3041  ?       ?       37.632  1.7327 ?       ?      ?              ?         
1 1 1 -12 12  21 o 45.829  1.5245 21.770  1.3961  23.032  1.9955  20.559  1.9540  47.160  2.1157 44.499  2.1955 2.661461       3.049017  
1 1 1 -12 12  22 o 27.751  1.2114 7.9809  0.6551  8.2368  0.8455  7.5967  1.0361  28.404  1.4884 27.098  1.9117 1.305952       2.422810  
1 1 1 -12 12  23 o 5.0233  1.9222 0.1901  0.2704  0.1901  0.2704  ?       ?       5.0233  1.9222 ?       ?      ?              ?         
1 1 1 -12 12  25 o 18.268  1.3533 3.8983  0.4331  4.5042  0.5316  2.7027  0.7467  20.909  1.2713 15.626  2.3894 5.283145       2.706535  
1 1 1 -12 12  26 o 9.6448  2.4243 1.2062  0.7003  2.0839  0.9197  -0.0048 1.0803  12.120  3.5615 7.1694  3.2900 4.950918       4.848542  
1 1 1 -12 12  27 o 14.851  1.5901 2.7136  0.3674  2.8726  0.4222  2.2174  0.7460  16.549  1.2756 13.153  2.9131 3.396290       3.180125  
1 1 1 -12 12  30 o 5.2482  1.6491 0.1334  0.2942  0.1984  0.3202  -0.2194 0.7461  4.9713  2.0305 5.5252  2.5990 -0.5539169     3.298128  
1 1 1 -12 12  31 o 15.179  2.9435 0.0000  0.0000  ?       ?       3.3961  0.8617  ?       ?      15.179  2.9435 ?              ?         
1 1 1 -12 13  1  o 70.740  3.0009 48.005  4.0853  41.993  5.0174  59.831  7.0368  64.548  3.8865 76.932  4.5734 -12.38378      6.001739  
1 1 1 -12 13  2  o 97.859  4.1544 94.932  7.9646  85.600  10.109  110.207 12.933  91.791  5.5065 103.927 6.2221 -12.13557      8.308779  
1 1 1 -12 13  3  f 102.715 3.0548 106.045 6.2512  101.090 8.4089  112.166 9.3463  100.073 4.2014 105.356 4.4356 -5.283501      6.109509  
1 1 1 -12 13  4  o 38.796  1.2234 15.064  0.9485  14.805  1.3109  15.349  1.3742  38.447  1.7048 39.145  1.7552 -0.6979637     2.446872  
1 1 1 -12 13  5  o 121.269 3.6197 148.293 8.7336  140.311 11.660  158.495 13.182  117.631 4.9560 124.906 5.2769 -7.275093      7.239303  
1 1 1 -12 13  6  o 184.456 5.6219 351.702 20.675  336.562 27.943  370.015 30.733  180.253 7.7512 188.659 8.1451 -8.405899      11.24380  
1 1 1 -12 13  7  o 103.752 3.0910 108.547 6.3992  104.535 8.7021  113.270 9.4430  101.695 4.2785 105.809 4.4623 -4.114265      6.182042  
1 1 1 -12 13  8  o 56.398  1.7134 31.427  1.9116  28.799  2.4904  35.196  2.9826  53.580  2.3240 59.216  2.5184 -5.635818      3.426888  
1 1 1 -12 13  9  o 71.575  2.1386 51.431  3.0553  49.571  4.1661  53.595  4.4943  70.187  2.9678 72.963  3.0799 -2.775826      4.277123  
1 1 1 -12 13  10 o 103.898 4.4773 111.587 9.2935  115.209 13.530  108.351 12.788  105.445 6.4156 102.351 6.2469 3.093605       8.954523  
1 1 1 -12 13  11 o 71.822  2.1812 51.349  3.0944  47.708  4.0172  56.661  4.8524  68.771  2.9207 74.872  3.2404 -6.101044      4.362449  
1 1 1 -12 13  12 f 115.310 3.5032 136.925 8.0780  136.019 11.318  137.867 11.533  114.942 4.9233 115.679 4.9851 -0.7363663     7.006387  
1 1 1 -12 13  13 o 24.372  1.2814 6.1779  0.5661  6.4941  0.6809  5.4708  1.0185  25.446  1.3380 23.298  2.1858 2.148130       2.562754  
1 1 1 -12 13  14 o 96.484  2.9611 96.194  5.7064  99.937  8.3342  92.891  7.8297  98.203  4.2433 94.765  4.1311 3.438881       5.922163  
1 1 1 -12 13  15 o 26.888  2.1458 7.8086  1.0875  9.2619  1.4191  5.7411  1.6926  30.214  2.3485 23.562  3.5919 6.651901       4.291523  
1 1 1 -12 13  16 o 23.711  1.2851 5.6519  0.6094  5.6519  0.6094  ?       ?       23.711  1.2851 ?       ?      ?              ?         
1 1 1 -12 13  17 o 31.481  1.2574 10.059  0.7658  10.124  0.9695  9.9520  1.2487  31.667  1.5307 31.294  1.9952 0.3732910      2.514716  
1 1 1 -12 13  18 o 31.713  1.2341 10.060  0.7535  9.6862  0.9380  10.739  1.2654  30.951  1.5152 32.474  1.9483 -1.522915      2.468178  
1 1 1 -12 13  19 o 10.461  3.9207 0.0000  0.0000  ?       ?       1.0020  1.1077  ?       ?      10.461  3.9207 ?              ?         
1 1 1 -12 13  20 o 31.574  1.5749 10.152  0.9945  10.152  0.9945  ?       ?       31.574  1.5749 ?       ?      ?              ?         
1 1 1 -12 13  21 o 26.536  1.3844 7.2947  0.7293  8.3583  1.0383  6.2590  1.0246  28.508  1.8211 24.564  2.0856 3.944035       2.768773  
1 1 1 -12 13  23 o 22.553  1.3049 5.5427  0.5337  5.8825  0.6464  4.8154  0.9457  23.932  1.3505 21.174  2.2332 2.757782       2.609765  
1 1 1 -12 13  24 o 6.4772  2.8879 0.0000  0.0000  ?       ?       -0.0866 0.7621  ?       ?      6.4772  2.8879 ?              ?         
1 1 1 -12 13  25 o 8.2190  2.4399 0.2468  0.6960  -0.5152 0.8673  1.6257  1.1666  5.9331  2.7941 10.505  4.0007 -4.571858      4.879796  
1 1 1 -12 13  26 o 9.0808  1.7097 1.1173  0.3057  1.2513  0.3357  0.4652  0.7404  10.844  1.5478 7.3174  3.0491 3.526854       3.419414  
1 1 1 -12 13  27 o 11.339  3.1445 0.0000  0.0000  ?       ?       1.7794  0.7375  ?       ?      11.339  3.1445 ?              ?         
1 1 1 -12 13  29 o 9.4698  1.9484 1.0751  0.3564  1.0751  0.3564  ?       ?       9.4698  1.9484 ?       ?      ?              ?         
1 1 1 -12 13  30 o 12.677  1.6957 1.6339  0.3309  1.3642  0.3613  3.0401  0.8249  10.931  1.6524 14.423  2.9615 -3.491322      3.391311  
1 1 1 -12 14  1  o 104.710 3.8903 108.880 7.4194  105.226 8.7655  118.113 13.933  102.037 4.2952 107.383 6.4876 -5.345192      7.780635  
1 1 1 -12 14  2  o 63.966  1.9187 40.091  2.4074  36.329  3.0647  46.152  3.8904  60.160  2.5471 67.772  2.8702 -7.612640      3.837443  
1 1 1 -12 14  3  o 56.555  1.7132 30.734  1.8743  27.135  2.3212  37.478  3.1775  52.014  2.2313 61.096  2.6004 -9.081841      3.426494  
1 1 1 -12 14  4  o 118.976 3.5536 142.218 8.3872  132.812 11.047  155.017 12.887  114.448 4.8262 123.503 5.2173 -9.054298      7.107177  
1 1 1 -12 14  5  f 105.670 3.1487 111.618 6.5925  103.759 8.6422  122.557 10.196  101.325 4.2646 110.016 4.6337 -8.691711      6.297437  
1 1 1 -12 14  6  o 50.146  2.1762 0.0000  0.0000  ?       ?       25.216  2.1825  ?       ?      50.146  2.1762 ?              ?         
1 1 1 -12 14  7  o 46.634  1.4557 21.634  1.3490  20.361  1.7904  23.306  2.0518  45.064  1.9866 48.203  2.1283 -3.139587      2.911385  
1 1 1 -12 14  8  o 75.169  2.2523 56.128  3.3469  51.797  4.3530  62.390  5.2345  71.703  3.0355 78.635  3.3283 -6.932404      4.504650  
1 1 1 -12 14  9  o 138.029 6.1648 197.193 16.538  176.202 20.670  234.532 27.568  128.886 8.0186 147.171 9.3659 -18.28459      12.32961  
1 1 1 -12 14  10 o 35.958  1.2079 12.750  0.8571  11.712  1.1085  14.294  1.3515  34.174  1.6219 37.742  1.7905 -3.568581      2.415827  
1 1 1 -12 14  11 o 164.566 5.1715 287.929 16.936  272.648 22.637  307.358 25.524  159.982 7.0747 169.150 7.5450 -9.167999      10.34302  
1 1 1 -12 14  12 o 48.448  1.5595 23.692  1.5080  24.083  2.0778  23.257  2.1921  48.885  2.1251 48.011  2.2829 0.8739662      3.118961  
1 1 1 -12 14  13 o 41.695  1.4723 17.591  1.2136  17.892  1.6071  17.192  1.8510  42.140  1.9069 41.249  2.2437 0.8912430      2.944576  
1 1 1 -12 14  14 o 31.693  2.0248 9.5111  1.1735  8.5277  1.3731  12.174  2.2598  28.986  2.3686 34.400  3.2846 -5.413923      4.049585  
1 1 1 -12 14  15 o 25.015  1.2263 6.5119  0.5767  6.9563  0.7186  5.7075  0.9668  26.297  1.3663 23.734  2.0367 2.562826       2.452533  
1 1 1 -12 14  16 o 22.120  1.3096 4.5255  0.4828  4.2102  0.5401  5.7770  1.0762  20.447  1.3208 23.792  2.2618 -3.344706      2.619194  
1 1 1 -12 14  17 o 78.078  2.4844 64.495  3.8766  66.857  5.6188  62.350  5.3554  79.410  3.5378 76.746  3.4890 2.663857       4.968839  
1 1 1 -12 14  18 o 5.8214  1.8282 0.0061  0.2636  0.0052  0.2775  0.0138  0.8443  4.3037  1.8331 7.3392  3.1637 -3.035591      3.656420  
1 1 1 -12 14  19 o 7.6069  3.6502 0.0000  0.0000  ?       ?       -1.8830 1.5990  ?       ?      7.6069  3.6502 ?              ?         
1 1 1 -12 14  20 o 19.454  1.8166 4.5638  0.5760  5.3845  0.6996  2.8367  1.0149  22.991  1.5216 15.917  3.2992 7.074300       3.633168  
1 1 1 -12 14  21 o 28.967  1.2413 8.7841  0.7064  9.6882  0.9499  7.6654  1.0566  30.759  1.5440 27.174  1.9441 3.584658       2.482690  
1 1 1 -12 14  22 o 20.473  1.3129 4.5151  0.4594  4.6482  0.5329  4.1304  0.9061  21.331  1.2492 19.615  2.3096 1.716457       2.625818  
1 1 1 -12 14  23 o 13.552  1.7995 2.9109  0.4185  3.6133  0.4778  0.5955  0.8675  18.764  1.2732 8.3408  3.3662 10.42333       3.598977  
1 1 1 -12 14  24 o 11.477  2.5109 0.3192  0.7695  -1.1884 0.8947  4.6011  1.5079  5.3033  2.5867 17.650  4.3043 -12.34682      5.021727  
1 1 1 -12 14  25 o 3.2208  1.5667 -0.4999 0.3212  -0.4999 0.3212  ?       ?       3.2208  1.5667 ?       ?      ?              ?         
1 1 1 -12 14  27 o 5.8080  2.7183 0.0000  0.0000  ?       ?       -0.2157 0.7847  ?       ?      5.8080  2.7183 ?              ?         
1 1 1 -12 14  28 f 16.505  1.3500 2.9460  0.4456  2.9460  0.4456  ?       ?       16.505  1.3500 ?       ?      ?              ?         
1 1 1 -12 14  29 o 5.5383  1.8855 -0.3131 0.6076  -0.2899 0.9399  -0.3297 0.7965  5.7238  2.7591 5.3529  2.5704 0.3709073      3.770907  
1 1 1 -12 15  1  o 138.443 5.2365 189.987 12.938  180.988 15.048  215.492 25.333  133.302 5.6443 143.583 8.8218 -10.28062      10.47291  
1 1 1 -12 15  2  o 17.259  0.8798 2.7591  0.2905  2.2584  0.3532  3.8047  0.5104  15.022  1.1757 19.496  1.3090 -4.473914      1.759505  
1 1 1 -12 15  3  o 69.369  2.9330 48.363  4.0691  48.363  4.0691  ?       ?       69.369  2.9330 ?       ?      ?              ?         
1 1 1 -12 15  4  o 67.435  2.0287 45.514  2.7259  43.604  3.6713  47.860  4.0694  65.874  2.7866 68.995  2.9491 -3.120316      4.057390  
1 1 1 -12 15  5  o 81.392  2.4314 66.293  3.9355  62.345  5.2395  71.405  5.9615  78.652  3.3308 84.131  3.5430 -5.478607      4.862835  
1 1 1 -12 15  6  o 39.009  1.2677 15.126  0.9828  14.162  1.3045  16.392  1.4947  37.587  1.7353 40.431  1.8485 -2.844097      2.535419  
1 1 1 -12 15  7  o 109.051 4.7240 123.310 10.269  118.033 13.861  129.731 15.289  106.589 6.5019 111.513 6.8551 -4.924515      9.448089  
1 1 1 -12 15  8  o 166.774 5.1738 287.610 16.980  262.649 21.804  326.083 27.069  158.255 6.8888 175.293 7.7212 -17.03786      10.34759  
1 1 1 -12 15  9  o 118.582 3.5933 143.785 8.4720  135.569 11.272  154.453 12.844  114.834 4.9079 122.331 5.2498 -7.497047      7.186606  
1 1 1 -12 15  10 o 45.307  1.4191 19.939  1.2538  17.680  1.5748  23.851  2.0721  41.938  1.8775 48.675  2.1285 -6.737198      2.838248  
1 1 1 -12 15  11 o 22.539  1.3561 5.0967  0.6113  5.0967  0.6113  ?       ?       22.539  1.3561 ?       ?      ?              ?         
1 1 1 -12 15  12 o 44.557  2.0142 20.031  1.7870  18.032  2.4018  22.509  2.6745  42.088  2.8533 47.027  2.8436 -4.939045      4.028307  
1 1 1 -12 15  13 f 40.764  1.8886 16.780  1.5397  16.780  1.5397  ?       ?       40.764  1.8886 ?       ?      ?              ?         
1 1 1 -12 15  14 o 69.856  2.1607 50.280  3.0184  51.269  4.2953  49.316  4.2425  70.542  3.0445 69.170  3.0667 1.371788       4.321304  
1 1 1 -12 15  15 o 33.746  1.2933 11.599  0.8619  11.923  1.1419  11.169  1.3138  34.338  1.6628 33.155  1.9813 1.182198       2.586551  
1 1 1 -12 15  16 o 73.147  2.9659 57.446  4.0407  59.646  7.1659  56.421  4.8927  73.122  4.8999 73.172  3.3433 -0.4968262E-01 5.931847  
1 1 1 -12 15  17 o 3.0202  1.4597 -0.4245 0.2680  -0.4245 0.2680  ?       ?       3.0202  1.4597 ?       ?      ?              ?         
1 1 1 -12 15  18 o 33.545  2.0260 0.0000  0.0000  ?       ?       11.571  1.3593  ?       ?      33.545  2.0260 ?              ?         
1 1 1 -12 15  19 o 12.859  1.6745 2.7712  0.4770  3.7709  0.5358  -1.0480 1.0472  19.272  1.3901 6.4468  3.0469 12.82488       3.349038  
1 1 1 -12 15  20 o 21.943  1.3600 4.9024  0.5969  4.9024  0.5969  ?       ?       21.943  1.3600 ?       ?      ?              ?         
1 1 1 -12 15  21 o 47.222  1.6331 23.214  1.5200  27.996  2.4111  20.061  1.9582  51.080  2.3601 43.364  2.2578 7.716064       3.266177  
1 1 1 -12 15  22 o 11.248  3.6028 0.0000  0.0000  ?       ?       1.5721  0.9155  ?       ?      11.248  3.6028 ?              ?         
1 1 1 -12 15  23 o 8.0391  3.3466 0.5423  0.8907  0.5423  0.8907  ?       ?       8.0391  3.3466 ?       ?      ?              ?         
1 1 1 -12 15  25 o 21.398  1.4144 5.4895  0.5506  6.7439  0.7161  3.6753  0.8612  25.191  1.4213 17.605  2.4459 7.585632       2.828887  
1 1 1 -12 15  26 o 6.0994  2.7780 0.0000  0.0000  ?       ?       -0.0004 0.7501  ?       ?      6.0994  2.7780 ?              ?         
1 1 1 -12 15  27 o 23.320  1.4453 5.8866  0.6741  5.8866  0.6741  ?       ?       23.320  1.4453 ?       ?      ?              ?         
1 1 1 -12 15  28 f 4.1651  1.8743 -0.0532 0.3278  -0.0532 0.3278  ?       ?       4.1651  1.8743 ?       ?      ?              ?         
1 1 1 -12 15  29 o 19.512  1.5358 4.2915  0.5993  4.2915  0.5993  ?       ?       19.512  1.5358 ?       ?      ?              ?         
1 1 1 -12 16  1  o 29.247  1.4112 8.5664  0.8255  8.5664  0.8255  ?       ?       29.247  1.4112 ?       ?      ?              ?         
1 1 1 -12 16  2  o 44.961  1.3983 20.168  1.2525  19.126  1.6839  21.458  1.8740  43.671  1.9280 46.250  2.0259 -2.578800      2.796669  
1 1 1 -12 16  3  o 74.586  2.2326 55.623  3.3092  52.241  4.3911  60.069  5.0344  72.004  3.0492 77.168  3.2620 -5.164032      4.465220  
1 1 1 -12 16  4  o 28.084  1.4117 0.0000  0.0000  ?       ?       7.9011  0.7929  ?       ?      28.084  1.4117 ?              ?         
1 1 1 -12 16  5  o 47.692  2.0814 22.661  1.9579  21.396  2.5365  24.526  3.0795  46.089  2.7518 49.294  3.1236 -3.205353      4.162810  
1 1 1 -12 16  6  o 27.477  1.5404 7.6032  0.7871  7.6314  0.9528  7.5426  1.3965  27.582  1.7272 27.372  2.5511 0.2106838      3.080796  
1 1 1 -12 16  7  f 99.843  3.0082 100.040 5.9272  91.883  7.6684  112.146 9.3418  94.973  4.0371 104.713 4.4607 -9.739365      6.016305  
1 1 1 -12 16  8  f 93.516  2.8220 88.714  5.2480  83.648  6.9879  95.267  7.9482  90.541  3.8589 96.491  4.1186 -5.949753      5.643968  
1 1 1 -12 16  9  o 88.343  2.6729 79.643  4.7089  76.276  6.3731  83.692  6.9880  86.344  3.6905 90.343  3.8675 -3.999809      5.345763  
1 1 1 -12 16  10 o 61.886  2.7000 38.140  3.2680  33.796  4.1291  45.422  5.3466  57.416  3.5958 66.355  4.0287 -8.939144      5.400041  
1 1 1 -12 16  11 o 35.910  1.6727 12.237  1.1207  15.418  2.0734  10.924  1.3320  38.932  2.6629 32.888  2.0250 6.044090       3.345388  
1 1 1 -12 16  12 o 32.885  1.1330 10.894  0.7451  11.031  1.0539  10.758  1.0536  33.093  1.5924 32.677  1.6122 0.4156303      2.266015  
1 1 1 -12 16  14 o 6.3461  1.9196 0.4122  0.2643  0.4122  0.2643  ?       ?       6.3461  1.9196 ?       ?      ?              ?         
1 1 1 -12 16  15 o 20.715  1.2477 4.1521  0.4496  3.9567  0.5152  4.7765  0.9210  19.811  1.3002 21.619  2.1300 -1.808550      2.495493  
1 1 1 -12 16  16 o 8.3955  1.9120 0.1744  0.2782  -0.0120 0.2946  1.7101  0.8454  4.3664  1.8752 12.425  3.3326 -8.058213      3.823948  
1 1 1 -12 16  17 o 33.039  1.6759 11.128  1.1074  11.128  1.1074  ?       ?       33.039  1.6759 ?       ?      ?              ?         
1 1 1 -12 16  18 o 16.579  1.5464 1.5936  0.3117  1.3465  0.3230  4.9666  1.1932  11.515  1.4024 21.644  2.7565 -10.12911      3.092761  
1 1 1 -12 16  19 o 10.911  3.3632 0.0000  0.0000  ?       ?       1.3460  0.8062  ?       ?      10.911  3.3632 ?              ?         
1 1 1 -12 16  20 o 29.915  1.2713 9.4060  0.7524  10.263  1.0269  8.4124  1.1056  31.507  1.6296 28.323  1.9517 3.183102       2.542568  
1 1 1 -12 16  21 o 34.584  2.3043 13.887  1.5696  17.168  2.3147  11.093  2.1356  38.744  2.9871 30.425  3.5096 8.318953       4.608690  
1 1 1 -12 16  22 o 24.596  1.4021 6.2785  0.6898  6.2785  0.6898  ?       ?       24.596  1.4021 ?       ?      ?              ?         
1 1 1 -12 16  23 o 23.803  1.3571 5.9548  0.6461  5.9548  0.6461  ?       ?       23.803  1.3571 ?       ?      ?              ?         
1 1 1 -12 16  24 o 26.858  1.2402 7.7100  0.6340  7.3949  0.7797  8.3250  1.0892  26.379  1.4778 27.338  1.9922 -0.9585953     2.480467  
1 1 1 -12 16  25 o 10.698  3.1760 0.0000  0.0000  ?       ?       1.6084  0.7281  ?       ?      10.698  3.1760 ?              ?         
1 1 1 -12 16  26 o 11.962  1.6348 2.4946  0.4564  3.4062  0.5297  -0.1297 0.8988  17.712  1.4954 6.2115  2.9075 11.50047       3.269568  
1 1 1 -12 16  27 o 10.805  1.6857 1.3101  0.3643  1.3101  0.3643  ?       ?       10.805  1.6857 ?       ?      ?              ?         
1 1 1 -12 16  28 o 12.926  3.2845 0.0000  0.0000  ?       ?       2.6774  0.8511  ?       ?      12.926  3.2845 ?              ?         
1 1 1 -12 17  1  o 45.576  1.9771 20.851  1.8021  20.851  1.8021  ?       ?       45.576  1.9771 ?       ?      ?              ?         
1 1 1 -12 17  2  o 42.330  1.3278 17.522  1.1034  15.741  1.4064  20.373  1.7793  39.612  1.7752 45.048  1.9749 -5.435513      2.655537  
1 1 1 -12 17  3  o 26.800  1.4564 7.1318  0.7280  6.9900  0.8786  7.4426  1.3005  26.400  1.6640 27.200  2.3907 -0.7994499     2.912790  
1 1 1 -12 17  4  o 60.576  2.6378 29.792  2.6573  24.825  2.9359  52.304  6.2502  49.584  2.9605 71.568  4.3666 -21.98389      5.275616  
1 1 1 -12 17  5  o 57.777  1.7592 33.128  2.0104  30.446  2.6185  36.980  3.1377  54.989  2.3809 60.565  2.5903 -5.576176      3.518327  
1 1 1 -12 17  6  o 49.227  1.5228 24.376  1.4984  23.911  2.0768  24.880  2.1640  48.742  2.1304 49.713  2.1765 -0.9709816     3.045639  
1 1 1 -12 17  7  o 36.942  1.2169 13.659  0.8963  13.031  1.2116  14.418  1.3322  36.012  1.6822 37.872  1.7589 -1.860348      2.433801  
1 1 1 -12 17  8  o 54.781  1.6732 30.282  1.8312  29.435  2.5189  31.232  2.6667  53.978  2.3333 55.585  2.3988 -1.607170      3.346411  
1 1 1 -12 17  9  o 49.449  2.2039 23.731  2.1107  20.250  2.6156  30.230  3.5741  44.572  2.9341 54.327  3.2894 -9.754719      4.407861  
1 1 1 -12 17  10 o 29.572  1.0586 8.7931  0.6259  8.6230  0.8710  8.9747  0.9000  29.278  1.4875 29.867  1.5067 -0.5888214     2.117287  
1 1 1 -12 17  11 o 37.018  1.2082 13.813  0.8940  14.205  1.2910  13.453  1.2393  37.520  1.7204 36.517  1.6968 1.002232       2.416397  
1 1 1 -12 17  12 o 59.901  1.8465 36.240  2.1879  33.296  2.8506  40.461  3.4132  57.047  2.4985 62.755  2.7194 -5.708355      3.692924  
1 1 1 -12 17  13 o 8.9509  1.6484 0.8362  0.2840  0.8362  0.2840  ?       ?       8.9509  1.6484 ?       ?      ?              ?         
1 1 1 -12 17  14 o 16.233  1.2163 2.6545  0.3949  2.6545  0.3949  ?       ?       16.233  1.2163 ?       ?      ?              ?         
1 1 1 -12 17  15 o 25.425  1.3331 6.5390  0.6779  6.5390  0.6779  ?       ?       25.425  1.3331 ?       ?      ?              ?         
1 1 1 -12 17  16 o 14.401  1.9294 2.6563  0.4112  2.9214  0.4579  1.5531  0.9343  16.983  1.3482 11.819  3.6157 5.163287       3.858878  
1 1 1 -12 17  18 o 9.2021  1.9259 0.9134  0.2789  0.9468  0.2914  0.5515  0.9593  9.6227  1.5143 8.7814  3.5416 0.8413534      3.851739  
1 1 1 -12 17  19 o 7.9965  1.4270 0.9035  0.2888  1.2198  0.3092  -1.2543 0.8077  10.906  1.4178 5.0870  2.4770 5.818901       2.854051  
1 1 1 -12 17  20 o 15.265  2.7643 1.9768  0.8693  0.6456  0.9980  6.1646  1.7701  8.7436  3.5804 21.786  4.2128 -13.04260      5.528681  
1 1 1 -12 17  21 o 37.835  1.4118 14.847  1.0500  18.945  1.6691  12.163  1.3508  42.024  1.9859 33.647  2.0073 8.376762       2.823621  
1 1 1 -12 17  22 o 10.796  1.5279 1.2381  0.3299  1.2381  0.3299  ?       ?       10.796  1.5279 ?       ?      ?              ?         
1 1 1 -12 17  24 o 22.475  1.3189 5.7816  0.5576  6.1882  0.7013  5.0831  0.9193  24.033  1.4590 20.916  2.1975 3.117266       2.637724  
1 1 1 -12 17  25 o 8.7947  1.9615 0.9847  0.3178  0.9738  0.3399  1.0601  0.8955  9.1208  1.9233 8.4686  3.4192 0.6521759      3.923049  
1 1 1 -12 17  26 o 8.0461  2.0484 0.8032  0.3306  0.8032  0.3306  ?       ?       8.0461  2.0484 ?       ?      ?              ?         
1 1 1 -12 17  27 o 6.1415  1.7593 0.4531  0.3185  0.5334  0.3488  0.0494  0.7819  6.4422  2.2246 5.8408  2.7261 0.6013947      3.518633  
1 1 1 -12 18  1  o 42.284  2.5310 18.024  2.1404  18.024  2.1404  ?       ?       42.284  2.5310 ?       ?      ?              ?         
1 1 1 -12 18  2  o 48.815  1.5071 23.685  1.4587  21.899  1.9164  26.144  2.2490  46.665  2.0534 50.965  2.2065 -4.300213      3.014104  
1 1 1 -12 18  3  o 118.822 3.6382 144.871 8.5619  134.335 11.208  159.636 13.268  113.889 4.9205 123.755 5.3606 -9.865044      7.276463  
1 1 1 -12 18  4  o 45.576  1.9945 0.0000  0.0000  ?       ?       20.907  1.8180  ?       ?      45.576  1.9945 ?              ?         
1 1 1 -12 18  5  o 46.955  2.0705 0.0000  0.0000  ?       ?       22.216  1.9444  ?       ?      46.955  2.0705 ?              ?         
1 1 1 -12 18  6  o 29.779  1.0560 8.9073  0.6288  8.9350  0.8799  8.8784  0.8988  29.828  1.4750 29.730  1.5115 0.9784698E-01  2.111967  
1 1 1 -12 18  7  f 30.137  1.6369 9.3960  0.9588  8.1566  1.4829  10.287  1.2570  28.342  2.6161 31.933  1.9681 -3.591635      3.273732  
1 1 1 -12 18  8  o 65.615  2.0042 43.497  2.6089  40.488  3.4362  47.593  4.0086  63.015  2.7265 68.215  2.9382 -5.199844      4.008334  
1 1 1 -12 18  9  o 43.665  1.3825 19.163  1.2019  18.099  1.6101  20.502  1.8064  42.318  1.9024 45.013  2.0065 -2.695160      2.765007  
1 1 1 -12 18  10 o 28.577  1.0313 8.2243  0.5892  8.3024  0.8467  8.1508  0.8205  28.707  1.4747 28.448  1.4422 0.2586346      2.062659  
1 1 1 -12 18  11 o 37.115  1.2153 13.856  0.8983  13.059  1.2049  14.853  1.3479  35.932  1.6767 38.299  1.7597 -2.367195      2.430621  
1 1 1 -12 18  12 o 57.065  2.4981 0.0000  0.0000  ?       ?       33.535  2.8510  ?       ?      57.065  2.4981 ?              ?         
1 1 1 -12 18  13 o 26.183  0.9779 6.9254  0.5120  6.7792  0.7161  7.0783  0.7323  25.901  1.3825 26.466  1.3835 -0.5650597     1.955875  
1 1 1 -12 18  14 o 35.143  1.6721 12.583  1.1426  11.900  1.4393  13.748  1.8790  33.999  2.1167 36.286  2.5891 -2.287140      3.344259  
1 1 1 -12 18  15 o 33.578  1.5016 11.778  0.9395  12.006  1.1461  11.311  1.6402  34.290  1.6711 32.867  2.4952 1.423229       3.003139  
1 1 1 -12 18  17 o 19.715  1.2493 4.0241  0.4311  4.0441  0.5021  3.9682  0.8409  19.954  1.2581 19.476  2.1589 0.4783726      2.498686  
1 1 1 -12 18  18 o 32.722  1.8409 12.324  1.0301  13.195  1.2146  10.093  1.9444  35.662  1.7029 29.783  3.2642 5.879444       3.681740  
1 1 1 -12 18  19 o 27.450  2.0548 0.0000  0.0000  ?       ?       8.0464  1.1281  ?       ?      27.450  2.0548 ?              ?         
1 1 1 -12 18  20 o 38.950  2.1730 0.0000  0.0000  ?       ?       16.489  1.6928  ?       ?      38.950  2.1730 ?              ?         
1 1 1 -12 18  21 o 24.926  1.2747 6.9433  0.6118  8.1188  0.8192  5.4615  0.9198  27.707  1.4784 22.145  2.0769 5.561876       2.549355  
1 1 1 -12 18  22 o 28.374  1.3608 8.7137  0.7531  11.614  1.1341  6.4259  1.0072  32.785  1.7296 23.964  2.1014 8.820517       2.721657  
1 1 1 -12 18  23 o 12.988  3.1128 0.0000  0.0000  ?       ?       2.2906  0.7993  ?       ?      12.988  3.1128 ?              ?         
1 1 1 -12 18  24 o 6.4837  1.8604 0.4248  0.3017  0.4522  0.3211  0.2191  0.8802  6.2419  2.1363 6.7256  3.0465 -0.4836111     3.720852  
1 1 1 -12 18  25 o 17.352  1.6449 4.0435  0.4697  4.6441  0.5753  2.8428  0.8134  20.622  1.3949 14.083  2.9794 6.539164       3.289744  
1 1 1 -12 18  26 o 9.2969  1.6176 1.4776  0.3570  1.7778  0.3954  0.1542  0.8302  12.523  1.5788 6.0706  2.8239 6.452641       3.235278  
1 1 1 -12 19  1  o 33.831  1.3149 11.267  0.8364  10.811  1.0123  12.247  1.4845  32.809  1.5428 34.852  2.1297 -2.043282      2.629754  
1 1 1 -12 19  2  o 32.969  1.5361 0.0000  0.0000  ?       ?       10.918  1.0129  ?       ?      32.969  1.5361 ?              ?         
1 1 1 -12 19  3  o 48.550  1.4992 23.707  1.4523  22.731  1.9734  24.859  2.1449  47.472  2.0785 49.627  2.1610 -2.154827      2.998340  
1 1 1 -12 19  4  o 50.123  1.9117 26.061  1.8738  21.945  2.8084  29.364  2.5155  46.379  3.0277 53.866  2.3349 -7.487358      3.823453  
1 1 1 -12 19  5  o 50.427  2.2413 25.947  2.2556  24.155  3.0747  28.036  3.3191  48.551  3.1664 52.303  3.1730 -3.752174      4.482627  
1 1 1 -12 19  6  o 25.126  0.9735 6.3126  0.4876  5.9388  0.6585  6.7665  0.7257  24.309  1.3544 25.943  1.3986 -1.634428      1.946924  
1 1 1 -12 19  7  o 62.201  1.8957 39.391  2.3524  37.797  3.1937  41.280  3.4781  60.858  2.6239 63.544  2.7368 -2.686127      3.791368  
1 1 1 -12 19  8  o 26.211  1.3949 0.0000  0.0000  ?       ?       6.9156  0.7312  ?       ?      26.211  1.3949 ?              ?         
1 1 1 -12 19  9  o 8.4215  1.2356 0.7521  0.2031  0.8835  0.2728  0.5885  0.3043  9.3606  1.4570 7.4825  1.9959 1.878108       2.471140  
1 1 1 -12 19  10 o 22.065  1.3423 4.9095  0.5924  4.9095  0.5924  ?       ?       22.065  1.3423 ?       ?      ?              ?         
1 1 1 -12 19  11 o 61.927  1.9198 39.742  2.3778  39.743  3.3658  39.742  3.3596  61.926  2.7176 61.929  2.7125 -0.3257751E-02 3.839653  
1 1 1 -12 19  12 o 25.220  1.3743 0.0000  0.0000  ?       ?       6.4360  0.6932  ?       ?      25.220  1.3743 ?              ?         
1 1 1 -12 19  13 o 35.109  1.6931 12.848  1.1823  13.417  1.6144  12.191  1.7362  36.030  2.2403 34.187  2.5393 1.843452       3.386270  
1 1 1 -12 19  14 o 43.535  2.0163 19.571  1.7556  19.571  1.7556  ?       ?       43.535  2.0163 ?       ?      ?              ?         
1 1 1 -12 19  15 o 20.526  1.9861 5.5481  0.5897  2.9198  1.1658  6.4520  0.6837  15.858  3.7334 25.195  1.3568 -9.336850      3.972272  
1 1 1 -12 19  16 o 30.069  1.5362 9.2625  0.9239  9.2625  0.9239  ?       ?       30.069  1.5362 ?       ?      ?              ?         
1 1 1 -12 19  17 o 34.141  1.9453 11.522  1.2571  8.1969  1.5272  18.508  2.2138  27.224  2.8050 41.057  2.6960 -13.83345      3.890553  
1 1 1 -12 19  18 o 31.311  1.9691 0.0000  0.0000  ?       ?       10.419  1.2331  ?       ?      31.311  1.9691 ?              ?         
1 1 1 -12 19  19 o 20.316  1.2813 4.2561  0.5206  4.2561  0.5206  ?       ?       20.316  1.2813 ?       ?      ?              ?         
1 1 1 -12 19  22 o 7.1152  2.0032 0.4483  0.3096  0.3894  0.3302  0.8754  0.8891  5.9921  2.1551 8.2384  3.3774 -2.246335      4.006393  
1 1 1 -12 19  23 o 9.2850  1.8512 1.0700  0.2990  1.0464  0.3257  1.1964  0.7535  9.5758  1.7672 8.9942  3.2534 0.5815592      3.702340  
1 1 1 -12 19  24 o 13.965  1.4153 2.1285  0.3953  2.1285  0.3953  ?       ?       13.965  1.4153 ?       ?      ?              ?         
1 1 1 -12 19  25 f 9.9850  2.6735 2.1892  0.7634  2.2727  0.9246  2.0105  1.3530  11.024  3.6250 8.9460  3.9305 2.078094       5.346942  
1 1 1 -12 20  1  o 19.876  0.9064 3.9423  0.3590  4.2577  0.5365  3.6865  0.4831  20.590  1.3027 19.161  1.2606 1.428385       1.812813  
1 1 1 -12 20  2  o 33.728  1.7088 11.553  1.1422  9.5927  1.5813  13.691  1.6515  30.701  2.5753 36.755  2.2466 -6.053307      3.417532  
1 1 1 -12 20  3  o 23.125  1.0380 5.1576  0.4607  4.6481  0.5652  6.1663  0.7953  21.508  1.3140 24.743  1.6072 -3.234978      2.076012  
1 1 1 -12 20  4  o 23.583  0.8825 5.3977  0.4082  4.6562  0.5187  6.6033  0.6614  21.532  1.2044 25.634  1.2901 -4.101677      1.764954  
1 1 1 -12 20  5  o 42.063  1.3225 17.745  1.1064  16.576  1.4732  19.258  1.6756  40.500  1.8187 43.627  1.9204 -3.126827      2.644943  
1 1 1 -12 20  6  o 75.610  2.3312 59.317  3.5213  57.808  4.8433  61.010  5.1286  74.636  3.2446 76.584  3.3483 -1.948509      4.662493  
1 1 1 -12 20  7  o 50.666  1.5713 26.150  1.5909  25.520  2.1957  26.846  2.3082  50.037  2.1941 51.295  2.2500 -1.257664      3.142692  
1 1 1 -12 20  8  o 15.395  1.1595 2.3847  0.3570  2.3847  0.3570  ?       ?       15.395  1.1595 ?       ?      ?              ?         
1 1 1 -12 20  9  o 22.860  1.2723 0.0000  0.0000  ?       ?       5.2671  0.5817  ?       ?      22.860  1.2723 ?              ?         
1 1 1 -12 20  10 o 32.053  1.5398 0.0000  0.0000  ?       ?       10.418  0.9871  ?       ?      32.053  1.5398 ?              ?         
1 1 1 -12 20  11 o 9.5464  1.9080 1.0029  0.2910  1.0496  0.3070  0.5902  0.9125  10.169  1.5094 8.9237  3.5047 1.245459       3.815947  
1 1 1 -12 20  12 o 18.659  1.1978 0.0000  0.0000  ?       ?       3.5180  0.4470  ?       ?      18.659  1.1978 ?              ?         
1 1 1 -12 20  13 o 23.841  1.3319 5.7640  0.6351  5.7640  0.6351  ?       ?       23.841  1.3319 ?       ?      ?              ?         
1 1 1 -12 20  14 o 51.848  2.3588 28.325  2.4459  28.325  2.4459  ?       ?       51.848  2.3588 ?       ?      ?              ?         
1 1 1 -12 20  15 o 23.023  1.5536 0.0000  0.0000  ?       ?       5.4458  0.7154  ?       ?      23.023  1.5536 ?              ?         
1 1 1 -12 20  17 o 34.644  1.7628 12.605  1.2214  12.605  1.2214  ?       ?       34.644  1.7628 ?       ?      ?              ?         
1 1 1 -12 20  18 o 10.513  1.4713 0.0000  0.0000  ?       ?       1.1546  0.3093  ?       ?      10.513  1.4713 ?              ?         
1 1 1 -12 20  19 f 20.627  1.3122 4.7905  0.4871  5.0157  0.5864  4.2891  0.8750  21.860  1.3412 19.394  2.2558 2.466070       2.624449  
1 1 1 -12 20  20 o 17.113  2.5573 0.0000  0.0000  ?       ?       3.4536  0.8753  ?       ?      17.113  2.5573 ?              ?         
1 1 1 -12 20  21 o 12.605  1.8840 2.4255  0.4143  2.7705  0.4698  1.2191  0.8786  16.080  1.4608 9.1291  3.4733 6.950884       3.767961  
1 1 1 -12 20  22 o 5.1879  1.6907 -0.1389 0.2836  -0.2341 0.3079  0.3937  0.7283  3.6040  1.6897 6.7717  2.9290 -3.167683      3.381379  
1 1 1 -12 20  23 o 3.4053  1.6458 -0.4227 0.3406  -0.4227 0.3406  ?       ?       3.4053  1.6458 ?       ?      ?              ?         
1 1 1 -12 20  24 o 7.3176  2.2683 0.6591  0.7474  1.4119  0.8923  -1.1109 1.3683  8.7200  3.4527 5.9152  2.9428 2.804798       4.536692  
1 1 1 -12 21  1  o 45.276  1.4105 20.766  1.2772  20.458  1.7942  21.083  1.8185  44.935  1.9964 45.617  1.9932 -0.6820717     2.821052  
1 1 1 -12 21  2  o 22.714  1.2525 0.0000  0.0000  ?       ?       5.1876  0.5690  ?       ?      22.714  1.2525 ?              ?         
1 1 1 -12 21  3  o 42.027  1.3171 17.869  1.1064  17.324  1.5314  18.465  1.6002  41.360  1.8513 42.693  1.8741 -1.333607      2.634275  
1 1 1 -12 21  4  o 44.627  1.9655 0.0000  0.0000  ?       ?       20.222  1.7542  ?       ?      44.627  1.9655 ?              ?         
1 1 1 -12 21  5  o 65.654  2.0287 44.337  2.6487  41.685  3.5264  47.769  4.0121  63.491  2.7771 67.817  2.9580 -4.325409      4.057362  
1 1 1 -12 21  6  o 38.987  1.7911 15.433  1.3966  15.433  1.3966  ?       ?       38.987  1.7911 ?       ?      ?              ?         
1 1 1 -12 21  7  o 46.870  2.0865 22.441  1.9559  22.441  1.9559  ?       ?       46.870  2.0865 ?       ?      ?              ?         
1 1 1 -12 21  8  o 50.038  2.2309 25.784  2.2327  25.784  2.2327  ?       ?       50.038  2.2309 ?       ?      ?              ?         
1 1 1 -12 21  9  o 24.301  1.4438 6.1967  0.6602  6.4882  0.8189  5.6556  1.1158  25.255  1.6213 23.347  2.3895 1.907286       2.887614  
1 1 1 -12 21  10 o 29.806  1.4996 0.0000  0.0000  ?       ?       9.0230  0.8939  ?       ?      29.806  1.4996 ?              ?         
1 1 1 -12 21  11 o 11.755  1.3477 0.0000  0.0000  ?       ?       1.4018  0.3168  ?       ?      11.755  1.3477 ?              ?         
1 1 1 -12 21  12 o 39.388  1.8518 15.985  1.4587  15.985  1.4587  ?       ?       39.388  1.8518 ?       ?      ?              ?         
1 1 1 -12 21  13 o 29.073  1.7086 9.1245  0.9673  7.0900  1.4006  10.980  1.3376  25.691  2.7259 32.455  2.0608 -6.764668      3.417180  
1 1 1 -12 21  14 o 18.440  1.2292 0.0000  0.0000  ?       ?       3.4651  0.4534  ?       ?      18.440  1.2292 ?              ?         
1 1 1 -12 21  15 o 12.299  1.3491 1.5555  0.3319  1.5555  0.3319  ?       ?       12.299  1.3491 ?       ?      ?              ?         
1 1 1 -12 21  16 o 13.504  1.2906 1.8732  0.3486  1.8732  0.3486  ?       ?       13.504  1.2906 ?       ?      ?              ?         
1 1 1 -12 21  17 o 5.3018  2.6067 0.0000  0.0000  ?       ?       -1.4361 0.9528  ?       ?      5.3018  2.6067 ?              ?         
1 1 1 -12 21  18 o 11.056  1.4288 1.2953  0.3159  1.2953  0.3159  ?       ?       11.056  1.4288 ?       ?      ?              ?         
1 1 1 -12 21  19 f 26.032  1.6078 7.8880  0.8193  8.9553  1.1182  6.6511  1.2037  28.382  1.9699 23.681  2.5415 4.700302       3.215566  
1 1 1 -12 21  20 o 19.529  1.3631 4.2552  0.4716  4.2220  0.5542  4.3424  0.8978  19.911  1.3916 19.148  2.3443 0.7630367      2.726195  
1 1 1 -12 21  21 o 6.8126  2.1222 0.5571  0.3199  0.5571  0.3199  ?       ?       6.8126  2.1222 ?       ?      ?              ?         
1 1 1 -12 21  22 o 10.304  2.4612 2.0801  0.8859  3.3280  1.0529  -0.9456 1.6394  14.061  3.6953 6.5463  3.2519 7.515171       4.922378  
1 1 1 -12 21  23 o 13.041  1.4831 1.8921  0.3868  1.8921  0.3868  ?       ?       13.041  1.4831 ?       ?      ?              ?         
1 1 1 -12 21  24 o 4.9051  2.0426 0.1963  0.3319  0.1963  0.3319  ?       ?       4.9051  2.0426 ?       ?      ?              ?         
1 1 1 -12 22  1  o 45.619  1.4273 21.185  1.3018  20.670  1.8129  21.732  1.8705  45.051  2.0121 46.188  2.0249 -1.137390      2.854620  
1 1 1 -12 22  2  o 18.867  0.8252 3.5793  0.3112  3.7727  0.4470  3.3975  0.4334  19.362  1.1543 18.372  1.1796 0.9905224      1.650394  
1 1 1 -12 22  3  o 48.055  1.5015 23.430  1.4367  21.937  1.9239  25.311  2.1601  46.360  2.0749 49.750  2.1709 -3.390144      3.003057  
1 1 1 -12 22  4  o 21.108  0.8674 4.4126  0.3630  3.8242  0.4791  5.2065  0.5564  19.483  1.2294 22.734  1.2238 -3.250784      1.734732  
1 1 1 -12 22  5  o 36.119  1.6840 13.254  1.2165  13.254  1.2165  ?       ?       36.119  1.6840 ?       ?      ?              ?         
1 1 1 -12 22  6  o 26.146  1.4006 6.7347  0.6737  6.3405  0.7980  7.7129  1.2570  24.977  1.5974 27.314  2.3010 -2.336149      2.801131  
1 1 1 -12 22  7  o 34.657  1.4901 12.432  0.9756  12.583  1.2030  12.142  1.6676  35.134  1.7120 34.180  2.4395 0.9538879      2.980229  
1 1 1 -12 22  8  o 4.4142  1.8932 0.0000  0.0000  ?       ?       -0.0073 0.2996  ?       ?      4.4142  1.8932 ?              ?         
1 1 1 -12 22  9  o 32.090  1.0849 10.472  0.6951  10.814  1.0195  10.176  0.9501  32.566  1.5653 31.615  1.5025 0.9510441      2.169762  
1 1 1 -12 22  10 o 15.025  1.2645 2.2881  0.3800  2.2881  0.3800  ?       ?       15.025  1.2645 ?       ?      ?              ?         
1 1 1 -12 22  11 o 30.946  1.7532 10.322  1.0631  8.5035  1.5555  11.916  1.4562  28.130  2.7648 33.762  2.1567 -5.631895      3.506487  
1 1 1 -12 22  12 o 27.503  1.3887 0.0000  0.0000  ?       ?       7.7327  0.7638  ?       ?      27.503  1.3887 ?              ?         
1 1 1 -12 22  13 o 3.5945  1.6551 0.0000  0.0000  ?       ?       -0.1934 0.2760  ?       ?      3.5945  1.6551 ?              ?         
1 1 1 -12 22  14 o 8.0350  1.2522 0.6682  0.2238  0.1606  0.3048  1.2617  0.3296  5.0345  2.0103 11.035  1.4935 -6.000953      2.504349  
1 1 1 -12 22  15 o 32.861  1.6852 11.346  1.1076  11.346  1.1076  ?       ?       32.861  1.6852 ?       ?      ?              ?         
1 1 1 -12 22  16 o 5.2154  2.0729 0.0000  0.0000  ?       ?       0.2048  0.3228  ?       ?      5.2154  2.0729 ?              ?         
1 1 1 -12 22  17 o 12.393  1.1328 1.6445  0.2795  1.5990  0.3760  1.7007  0.4179  12.236  1.5366 12.550  1.6650 -0.3136339     2.265653  
1 1 1 -12 22  21 o 14.532  2.5703 4.4513  0.9555  5.5878  1.1852  2.3405  1.6152  19.759  2.9991 9.3057  4.1752 10.45324       5.140660  
1 1 1 -12 22  22 o 8.9902  1.3363 1.3688  0.3370  1.9847  0.3819  -0.8025 0.7170  13.385  1.4265 4.5959  2.2602 8.788685       2.672689  
1 1 1 -12 23  1  o 15.094  1.2454 0.0000  0.0000  ?       ?       2.2993  0.3760  ?       ?      15.094  1.2454 ?              ?         
1 1 1 -12 23  2  o 15.746  0.8438 2.4852  0.2648  2.7819  0.3920  2.2362  0.3591  16.607  1.1804 14.886  1.2060 1.720410       1.687542  
1 1 1 -12 23  3  o 18.082  1.2018 0.0000  0.0000  ?       ?       3.3002  0.4346  ?       ?      18.082  1.2018 ?              ?         
1 1 1 -12 23  4  o 41.602  1.8875 18.019  1.5581  17.330  2.0621  18.935  2.3784  40.776  2.5286 42.427  2.8029 -1.650726      3.774948  
1 1 1 -12 23  6  o 29.920  1.0386 9.0877  0.6210  8.6865  0.8585  9.5280  0.8994  29.229  1.4686 30.612  1.4691 -1.382830      2.077243  
1 1 1 -12 23  7  o 13.349  1.2083 1.8025  0.3226  1.8025  0.3226  ?       ?       13.349  1.2083 ?       ?      ?              ?         
1 1 1 -12 23  8  o 21.226  1.3410 4.5764  0.5693  4.5764  0.5693  ?       ?       21.226  1.3410 ?       ?      ?              ?         
1 1 1 -12 23  9  o 18.833  2.1049 4.7129  0.6599  1.8112  1.0617  6.5390  0.8423  12.436  3.8647 25.230  1.6692 -12.79420      4.209760  
1 1 1 -12 23  10 o 11.673  1.3998 1.3925  0.3268  1.3925  0.3268  ?       ?       11.673  1.3998 ?       ?      ?              ?         
1 1 1 -12 23  11 o 6.8190  2.0439 0.4993  0.3006  0.4993  0.3006  ?       ?       6.8190  2.0439 ?       ?      ?              ?         
1 1 1 -12 23  13 o 33.691  1.7308 11.908  1.1662  11.908  1.1662  ?       ?       33.691  1.7308 ?       ?      ?              ?         
1 1 1 -12 23  14 o 6.2489  3.0132 -1.0593 1.1230  -1.0593 1.1230  ?       ?       6.2489  3.0132 ?       ?      ?              ?         
1 1 1 -12 23  15 o 16.997  1.3391 0.0000  0.0000  ?       ?       3.0305  0.4552  ?       ?      16.997  1.3391 ?              ?         
1 1 1 -12 23  16 f 19.367  2.5099 0.0000  0.0000  ?       ?       4.3816  0.9722  ?       ?      19.367  2.5099 ?              ?         
1 1 1 -12 23  17 o 5.2921  2.0176 0.2638  0.2970  0.2638  0.2970  ?       ?       5.2921  2.0176 ?       ?      ?              ?         
1 1 1 -12 23  19 o 17.576  1.9439 4.6271  0.7978  0.2632  1.1239  9.0602  1.1327  7.1800  3.3190 27.973  2.0247 -20.79273      3.887842  
1 1 1 -12 23  20 o 7.3228  2.1898 0.6797  0.3453  0.6797  0.3453  ?       ?       7.3228  2.1898 ?       ?      ?              ?         
1 1 1 -12 23  21 o 10.498  1.8749 1.2385  0.3062  1.0678  0.3321  2.2098  0.7920  9.4341  1.8250 11.562  3.2756 -2.127672      3.749732  
1 1 1 -12 24  1  o 9.4465  1.4857 0.4101  0.2378  0.1573  0.2554  2.0573  0.6520  4.8148  1.8620 14.078  2.3158 -9.263540      2.971480  
1 1 1 -12 24  2  o 29.430  1.0356 8.7289  0.6039  9.3266  0.9306  8.2940  0.7938  30.269  1.5373 28.591  1.3882 1.678230       2.071289  
1 1 1 -12 24  3  o 40.374  1.3075 16.740  1.0545  16.890  1.5320  16.605  1.4537  40.522  1.8904 40.227  1.8069 0.2947807      2.615045  
1 1 1 -12 24  4  o 14.664  0.8808 2.1746  0.2579  2.3471  0.3709  2.0130  0.3589  15.231  1.2176 14.098  1.2730 1.133029       1.761515  
1 1 1 -12 24  5  o 6.8508  1.0411 0.3540  0.2034  1.1103  0.2894  -0.3838 0.2859  10.453  1.3844 3.2490  1.5552 7.203731       2.082146  
1 1 1 -12 24  6  o 11.368  2.1526 0.7431  0.3055  2.7584  1.1521  0.5906  0.3168  15.316  3.7793 7.4194  2.0621 7.896469       4.305282  
1 1 1 -12 24  7  o 18.911  2.1013 4.6060  0.7259  0.9673  1.0448  8.0017  1.0093  9.9896  3.7914 27.833  1.8131 -17.84293      4.202636  
1 1 1 -12 24  11 o 10.737  1.4891 0.0000  0.0000  ?       ?       1.1942  0.3198  ?       ?      10.737  1.4891 ?              ?         
1 1 1 -12 24  12 o 24.528  1.4661 6.2708  0.7192  6.2708  0.7192  ?       ?       24.528  1.4661 ?       ?      ?              ?         
1 1 1 -12 24  13 o 25.100  1.0341 6.6292  0.5155  6.7920  0.7798  6.5028  0.6870  25.301  1.5410 24.899  1.3795 0.4019318      2.068220  
1 1 1 -12 24  14 o 10.066  1.8814 1.2587  0.3324  1.2771  0.3647  1.1682  0.8084  10.866  1.6780 9.2665  3.3680 1.599895       3.762853  
1 1 1 -12 24  15 o 6.9219  1.3356 0.4673  0.2312  0.0056  0.3137  1.0159  0.3419  4.3698  1.9064 9.4740  1.8711 -5.104201      2.671241  
1 1 1 -12 24  16 o 13.685  3.1969 0.0000  0.0000  ?       ?       2.5680  0.8600  ?       ?      13.685  3.1969 ?              ?         
1 1 1 -12 24  17 o 16.167  2.0497 4.3878  0.6819  1.1271  1.1190  6.3139  0.8600  8.6187  3.6765 23.715  1.8132 -15.09667      4.099332  
1 1 1 -12 24  18 o 15.897  0.9425 2.6951  0.2986  2.4102  0.4088  3.0211  0.4373  14.974  1.3649 16.819  1.3000 -1.845132      1.884917  
1 1 1 -12 24  19 o 13.852  1.4234 2.0800  0.3943  2.0800  0.3943  ?       ?       13.852  1.4234 ?       ?      ?              ?         
1 1 1 -12 24  20 o 11.780  1.0630 1.5324  0.2456  1.1757  0.3311  1.9684  0.3661  10.164  1.6287 13.395  1.3665 -3.230265      2.126051  
1 1 1 -12 25  1  o 35.878  1.6665 0.0000  0.0000  ?       ?       13.189  1.1958  ?       ?      35.878  1.6665 ?              ?         
1 1 1 -12 25  2  o 21.258  1.2575 0.0000  0.0000  ?       ?       4.5868  0.5346  ?       ?      21.258  1.2575 ?              ?         
1 1 1 -12 25  3  o 11.475  2.0413 0.6314  0.2905  3.0827  1.1198  0.4546  0.3008  16.345  3.5259 6.6040  2.0579 9.741475       4.082515  
1 1 1 -12 25  4  o 26.959  1.6296 7.8909  0.8439  6.5551  1.3151  8.8262  1.1005  24.731  2.6587 29.187  1.8852 -4.456156      3.259257  
1 1 1 -12 25  5  o 9.7393  1.1851 0.9981  0.2171  1.8209  0.3308  0.3758  0.2877  13.378  1.2365 6.1009  2.0222 7.276745       2.370236  
1 1 1 -12 25  6  o 4.4823  1.8937 0.0000  0.0000  ?       ?       0.0376  0.2921  ?       ?      4.4823  1.8937 ?              ?         
1 1 1 -12 25  7  o 12.166  0.9636 1.5239  0.2334  1.6926  0.3308  1.3567  0.3293  12.856  1.2866 11.476  1.4348 1.379247       1.927161  
1 1 1 -12 25  8  f 23.377  1.3031 0.0000  0.0000  ?       ?       5.6136  0.6092  ?       ?      23.377  1.3031 ?              ?         
1 1 1 -12 25  9  o 8.6209  1.2916 0.8089  0.2156  0.7918  0.2956  0.8284  0.3150  8.5341  1.7894 8.7077  1.8630 -0.1735582     2.583118  
1 1 1 -12 25  10 o 18.482  0.9200 3.5314  0.3392  3.4880  0.4958  3.5696  0.4651  18.353  1.3508 18.612  1.2493 -0.2597351     1.839946  
1 1 1 -12 25  11 o 5.6850  1.5841 0.2690  0.2732  0.4465  0.2954  -0.7766 0.7172  6.3502  2.0479 5.0198  2.4174 1.330407       3.168235  
1 1 1 -12 25  14 o 25.020  1.4246 6.6844  0.7129  6.6844  0.7129  ?       ?       25.020  1.4246 ?       ?      ?              ?         
1 1 1 -12 25  15 o 6.7748  1.9583 0.4722  0.3466  0.0600  1.0327  0.5246  0.3680  6.8753  3.1795 6.6743  2.2869 0.2010183      3.916514  
1 1 1 -12 25  16 o 5.9276  2.2716 0.0000  0.0000  ?       ?       0.3689  0.3781  ?       ?      5.9276  2.2716 ?              ?         
1 1 1 -12 25  17 f 13.072  1.4181 1.8696  0.3708  1.8696  0.3708  ?       ?       13.072  1.4181 ?       ?      ?              ?         
1 1 1 -12 25  18 o 6.6400  2.1335 0.5492  0.3209  0.5492  0.3209  ?       ?       6.6400  2.1335 ?       ?      ?              ?         
1 1 1 -12 26  1  o 8.7328  2.0948 0.8203  0.3493  0.2851  1.1005  0.8802  0.3683  8.4805  3.6326 8.9852  2.0875 -0.5046301     4.189692  
1 1 1 -12 26  2  o 5.1305  1.8961 0.2243  0.2573  0.2243  0.2573  ?       ?       5.1305  1.8961 ?       ?      ?              ?         
1 1 1 -12 26  3  o 30.444  1.0650 9.5653  0.6476  9.1572  0.9243  9.9588  0.9077  29.777  1.5520 31.111  1.4588 -1.333429      2.130013  
1 1 1 -12 26  4  o 21.460  0.9062 4.5104  0.3785  5.6629  0.6305  3.8609  0.4733  23.484  1.3424 19.436  1.2177 4.048063       1.812393  
1 1 1 -12 26  7  o 24.162  0.9819 6.0284  0.4691  6.0447  0.7192  6.0164  0.6189  24.132  1.4901 24.192  1.2791 -0.6012154E-01 1.963796  
1 1 1 -12 26  8  o 15.903  1.2392 0.0000  0.0000  ?       ?       2.6128  0.3941  ?       ?      15.903  1.2392 ?              ?         
1 1 1 -12 26  9  o 15.396  1.3104 1.7254  0.3183  1.2675  0.3445  4.3954  0.8318  10.915  1.5782 19.878  2.0923 -8.963062      2.620740  
1 1 1 -12 26  10 o 12.212  1.4946 0.0000  0.0000  ?       ?       1.5898  0.3650  ?       ?      12.212  1.4946 ?              ?         
1 1 1 -12 26  12 o 19.642  0.9413 4.0662  0.3691  4.3663  0.5426  3.8078  0.5035  20.310  1.3357 18.974  1.3267 1.336178       1.882611  
1 1 1 -12 26  13 o 21.369  2.0234 5.7606  0.6872  5.7330  1.3990  5.7693  0.7889  19.848  3.6617 22.890  1.7232 -3.041821      4.046883  
1 1 1 -12 26  14 o 9.7893  1.7458 1.0900  0.3295  1.0900  0.3295  ?       ?       9.7893  1.7458 ?       ?      ?              ?         
1 1 1 -12 26  15 f 22.750  1.0176 5.3186  0.4487  6.8647  0.7579  4.4842  0.5568  25.073  1.5114 20.426  1.3629 4.647142       2.035160  
1 1 1 -12 27  3  o 11.118  1.0174 1.2301  0.2219  0.9832  0.2848  1.6109  0.3538  9.7473  1.4611 12.489  1.4163 -2.741933      2.034893  
1 1 1 -12 27  4  o 20.242  1.1875 0.0000  0.0000  ?       ?       4.1990  0.4807  ?       ?      20.242  1.1875 ?              ?         
1 1 1 -12 27  5  o 9.0553  1.2280 0.8909  0.2169  0.9575  0.2983  0.8162  0.3160  9.5426  1.5628 8.5680  1.8945 0.9745903      2.455937  
1 1 1 -12 27  6  o 7.5315  1.2485 0.7385  0.2699  1.2392  0.3124  -0.7380 0.5364  10.853  1.4392 4.2101  2.0406 6.642897       2.497019  
1 1 1 -12 27  7  o 20.521  1.2337 0.0000  0.0000  ?       ?       4.3860  0.5063  ?       ?      20.521  1.2337 ?              ?         
1 1 1 -12 27  8  o 16.737  0.8952 2.9160  0.2988  3.1162  0.4437  2.7499  0.4041  17.249  1.2862 16.226  1.2453 1.022301       1.790307  
1 1 1 -12 27  9  o 20.104  0.9363 4.2448  0.3750  4.1507  0.5510  4.3260  0.5118  19.850  1.3879 20.358  1.2570 -0.5081100     1.872515  
1 1 1 -12 27  10 o 17.357  0.9669 2.9720  0.3235  4.3100  0.5469  2.2518  0.4012  20.157  1.3566 14.557  1.3782 5.600699       1.933854  
1 1 1 -12 27  11 o 13.307  1.8993 3.1422  0.5350  0.4068  1.1319  3.9290  0.6071  7.5962  3.4470 19.017  1.5962 -11.42119      3.798673  
1 1 1 -12 27  12 o 6.3925  1.4467 0.4570  0.2118  0.3212  0.2791  0.6414  0.3252  5.4907  1.9806 7.2943  2.1094 -1.803655      2.893490  
1 1 1 -12 27  13 f 16.034  3.8929 4.1654  1.2376  4.1654  1.2376  ?       ?       16.034  3.8929 ?       ?      ?              ?         
1 1 1 -12 27  14 o 13.272  1.3734 1.9211  0.3646  1.9211  0.3646  ?       ?       13.272  1.3734 ?       ?      ?              ?         
1 1 1 -12 27  15 o 4.6601  2.2705 0.0000  0.0000  ?       ?       -0.6758 0.6825  ?       ?      4.6601  2.2705 ?              ?         
1 1 1 -12 27  16 o 3.5614  1.2745 -0.8429 0.3080  -0.7844 0.3452  -1.0714 0.6824  2.8981  1.4468 4.2247  2.0985 -1.326658      2.548960  
1 1 1 -12 28  1  o 25.387  1.2908 0.0000  0.0000  ?       ?       6.6886  0.6554  ?       ?      25.387  1.2908 ?              ?         
1 1 1 -12 28  3  o 11.211  1.3146 0.9532  0.2319  0.7129  0.2519  2.2937  0.5949  8.0527  1.6209 14.369  2.0702 -6.316315      2.629222  
1 1 1 -12 28  4  o 20.395  1.2064 0.0000  0.0000  ?       ?       4.3308  0.4921  ?       ?      20.395  1.2064 ?              ?         
1 1 1 -12 28  5  f 23.009  1.2636 0.0000  0.0000  ?       ?       5.5380  0.5815  ?       ?      23.009  1.2636 ?              ?         
1 1 1 -12 28  7  o 19.443  0.8868 3.9475  0.3437  4.1603  0.5122  3.7732  0.4635  19.894  1.2872 18.992  1.2202 0.9012775      1.773675  
1 1 1 -12 28  8  o 12.091  1.7780 0.0000  0.0000  ?       ?       1.6168  0.4299  ?       ?      12.091  1.7780 ?              ?         
1 1 1 -12 28  9  o 22.374  0.9572 5.2638  0.4248  5.7919  0.6533  4.8771  0.5591  23.285  1.4028 21.462  1.3026 1.823320       1.914318  
1 1 1 -12 28  10 o 5.5628  2.0226 0.3299  0.2916  0.3299  0.2916  ?       ?       5.5628  2.0226 ?       ?      ?              ?         
1 1 1 -12 28  11 o 13.637  1.3455 0.0000  0.0000  ?       ?       1.9907  0.3670  ?       ?      13.637  1.3455 ?              ?         
1 1 1 -12 28  12 o 5.0589  1.9909 0.0000  0.0000  ?       ?       0.2476  0.2950  ?       ?      5.0589  1.9909 ?              ?         
1 1 1 -12 28  13 o 7.0673  1.3896 0.5948  0.3301  1.2199  0.3777  -1.4296 0.6796  10.139  1.9319 3.9960  1.9980 6.142604       2.779250  
1 1 1 -12 28  14 o 4.4831  1.4840 -0.1063 0.2783  -0.0871 0.3121  -0.1808 0.6140  3.9187  1.7867 5.0474  2.3699 -1.128686      2.967953  
1 1 1 -12 29  1  o 15.868  1.2660 0.0000  0.0000  ?       ?       2.6297  0.4018  ?       ?      15.868  1.2660 ?              ?         
1 1 1 -12 29  3  o 29.248  1.5796 9.1673  0.9240  9.1673  0.9240  ?       ?       29.248  1.5796 ?       ?      ?              ?         
1 1 1 -12 29  4  o 17.203  1.2031 3.0966  0.4139  3.0966  0.4139  ?       ?       17.203  1.2031 ?       ?      ?              ?         
1 1 1 -12 29  5  o 10.496  2.0578 0.2922  0.3536  3.9912  1.1618  -0.0854 0.3712  16.585  3.6034 4.4073  1.9883 12.17741       4.115543  
1 1 1 -12 29  6  o 14.764  1.3405 0.0000  0.0000  ?       ?       2.3129  0.3958  ?       ?      14.764  1.3405 ?              ?         
1 1 1 -12 29  7  o 16.307  0.9181 2.8105  0.2988  3.0630  0.4390  2.5927  0.4077  16.991  1.2919 15.623  1.3050 1.367862       1.836275  
1 1 1 -12 29  8  o 21.537  1.2563 0.0000  0.0000  ?       ?       4.9168  0.5411  ?       ?      21.537  1.2563 ?              ?         
1 1 1 -12 29  10 o 8.2941  2.0058 0.0000  0.0000  ?       ?       0.8458  0.3296  ?       ?      8.2941  2.0058 ?              ?         
1 1 1 -12 29  11 o 9.7804  1.8176 1.1190  0.3422  1.1190  0.3422  ?       ?       9.7804  1.8176 ?       ?      ?              ?         
1 1 1 -12 29  12 o 7.0906  1.6582 0.7159  0.2958  0.8665  0.3466  0.3122  0.5676  8.2662  2.0933 5.9149  2.5724 2.351300       3.316463  
1 1 1 -12 30  1  o 7.3442  1.6579 0.6481  0.4024  -1.9790 0.9835  1.1763  0.4410  4.8180  2.4090 9.8704  2.2784 -5.052345      3.315798  
1 1 1 -12 30  2  o 6.6119  1.7363 0.4666  0.3776  -1.8677 1.0577  0.8076  0.4043  5.1187  2.5522 8.1051  2.3547 -2.986316      3.472552  
1 1 1 -12 30  3  o 14.253  0.9106 2.1050  0.2560  2.6659  0.3922  1.6890  0.3378  15.904  1.2331 12.601  1.3403 3.303123       1.821290  
1 1 1 -12 30  4  o 6.7275  1.3806 0.5275  0.1945  0.4967  0.2542  0.5711  0.3021  6.5288  1.8575 6.9262  2.0430 -0.3974128     2.761191  
1 1 1 -12 30  6  o 4.6561  1.9436 0.0000  0.0000  ?       ?       0.1259  0.3017  ?       ?      4.6561  1.9436 ?              ?         
1 1 1 -12 30  7  o 25.267  1.3412 0.0000  0.0000  ?       ?       6.9146  0.6777  ?       ?      25.267  1.3412 ?              ?         
1 1 1 -12 30  8  f 20.389  1.2462 4.7428  0.5004  5.0440  0.6708  4.3647  0.7515  21.371  1.5693 19.407  1.9363 1.964428       2.492360  
1 1 1 -12 30  9  o 9.3217  1.5192 1.3152  0.3028  1.6620  0.3613  0.4959  0.5553  12.227  1.4774 6.4166  2.6550 5.810029       3.038403  
1 1 1 -12 30  10 o 3.4469  1.1866 -0.4904 0.2620  -0.1889 0.2952  -1.6103 0.5689  3.5479  1.6618 3.3458  1.6943 0.2021294      2.373226  
1 1 1 -12 31  1  o 19.209  1.2986 3.9282  0.4989  3.9282  0.4989  ?       ?       19.209  1.2986 ?       ?      ?              ?         
1 1 1 -12 31  5  o 14.130  1.2123 1.9698  0.3048  1.6765  0.3491  2.9117  0.6256  12.445  1.4026 15.815  1.9778 -3.370780      2.424618  
1 1 1 -12 31  7  o 8.1805  1.3285 0.0848  0.2616  -0.4408 0.2917  2.2412  0.5909  3.0114  1.4703 13.350  2.2131 -10.33829      2.657003  
1 1 1 -12 31  8  o 5.9746  1.5751 0.4494  0.2629  0.5642  0.3025  0.0946  0.5317  6.6638  2.0611 5.2855  2.3823 1.378275       3.150171  
1 1 1 -12 32  1  o 12.099  1.1584 1.2198  0.2388  0.8850  0.2660  2.6116  0.5424  9.0099  1.4761 15.189  1.7856 -6.178662      2.316732  
1 1 1 -12 32  2  o 4.1010  1.3486 -0.1252 0.2170  -0.1594 0.2455  -0.0026 0.4645  3.2908  1.5327 4.9111  2.2194 -1.620305      2.697199  
1 1 1 -12 32  3  f 6.7263  1.5167 0.6117  0.2293  0.6767  0.2611  0.3925  0.4795  7.5001  1.7674 5.9524  2.4653 1.547622       3.033351  
1 1 1 -12 32  4  f 4.9117  1.8328 0.2558  0.2416  0.2558  0.2416  ?       ?       4.9117  1.8328 ?       ?      ?              ?         
1 1 1 -12 32  5  o 17.974  1.3202 3.8430  0.4560  5.0392  0.6581  2.7382  0.6324  21.113  1.5585 14.836  2.1315 6.276968       2.640476  
1 1 1 -12 33  1  o 8.2517  1.1910 -0.1116 0.2200  -0.5460 0.2381  2.4292  0.5758  2.4432  1.2172 14.060  2.0476 -11.61698      2.382080  
1 1 1 -11 -27 8  o 9.5858  1.4257 0.9817  0.2792  2.0597  0.4825  0.4392  0.3423  13.207  1.8268 5.9644  2.1893 7.242834       2.851379  
1 1 1 -11 -27 9  o 3.3435  1.6579 -0.7637 0.4181  -0.7637 0.4181  ?       ?       3.3435  1.6579 ?       ?      ?              ?         
1 1 1 -11 -27 10 o 4.2986  1.3613 -0.2430 0.2808  -0.9052 0.4214  0.2859  0.3766  3.2095  1.6018 5.3877  2.2017 -2.178141      2.722697  
1 1 1 -11 -27 11 o 4.9555  1.4769 -0.0986 0.2965  0.5615  0.4276  -0.7099 0.4115  6.5350  2.4385 3.3760  1.6669 3.159060       2.953818  
1 1 1 -11 -27 12 o 8.4744  1.2979 0.6052  0.3162  2.0565  0.4885  -0.4418 0.4149  13.185  1.8525 3.7634  1.8184 9.422029       2.595812  
1 1 1 -11 -27 13 o 7.9761  1.3703 0.6030  0.3224  -0.3972 0.4428  1.7314  0.4703  3.9778  1.9117 11.974  1.9637 -7.996516      2.740526  
1 1 1 -11 -27 14 o 8.2217  1.7317 0.9542  0.3250  0.6289  0.4708  1.2505  0.4493  6.7615  2.5512 9.6818  2.3424 -2.920350      3.463426  
1 1 1 -11 -26 2  o 7.4737  1.9279 0.0000  0.0000  ?       ?       0.6934  0.2900  ?       ?      7.4737  1.9279 ?              ?         
1 1 1 -11 -26 3  o 5.0277  1.9876 0.0000  0.0000  ?       ?       0.2490  0.2953  ?       ?      5.0277  1.9876 ?              ?         
1 1 1 -11 -26 4  o 4.1585  1.1916 -0.0268 0.1806  -0.3399 0.2441  0.3517  0.2684  2.8390  1.3762 5.4780  1.9456 -2.638921      2.383145  
1 1 1 -11 -26 5  o 9.1685  1.3355 0.9196  0.2449  0.9196  0.2449  ?       ?       9.1685  1.3355 ?       ?      ?              ?         
1 1 1 -11 -26 6  o 8.0680  1.6241 0.7486  0.2529  0.7486  0.2529  ?       ?       8.0680  1.6241 ?       ?      ?              ?         
1 1 1 -11 -26 7  o 3.9255  1.6943 0.0310  0.2427  0.0310  0.2427  ?       ?       3.9255  1.6943 ?       ?      ?              ?         
1 1 1 -11 -26 8  o 2.7951  1.3819 0.0000  0.0000  ?       ?       -0.5738 0.2851  ?       ?      2.7951  1.3819 ?              ?         
1 1 1 -11 -26 10 o 11.603  1.9163 1.5595  0.4447  1.5595  0.4447  ?       ?       11.603  1.9163 ?       ?      ?              ?         
1 1 1 -11 -26 11 o 8.9624  1.4023 0.9927  0.2980  0.1763  0.4251  1.7814  0.4178  5.3026  2.2641 12.622  1.6552 -7.319563      2.804591  
1 1 1 -11 -26 12 o 4.3085  1.4080 -0.2535 0.2893  0.0749  0.4326  -0.5192 0.3891  5.0497  2.2206 3.5672  1.7318 1.482508       2.816005  
1 1 1 -11 -26 13 o 8.2379  1.5259 0.8244  0.3018  0.2118  0.4252  1.4466  0.4285  5.4401  2.2909 11.036  2.0162 -5.595705      3.051831  
1 1 1 -11 -26 14 o 6.7419  1.6834 0.5409  0.3100  0.1851  0.4641  0.8278  0.4166  5.4787  2.3533 8.0050  2.4077 -2.526344      3.366739  
1 1 1 -11 -26 15 o 6.5056  1.6401 0.4034  0.3355  -0.2803 0.4973  0.9746  0.4545  4.5002  2.1183 8.5111  2.5046 -4.010881      3.280263  
1 1 1 -11 -26 16 o 4.5633  1.4876 -0.1660 0.3161  0.1515  0.4790  -0.4108 0.4207  5.2765  2.3273 3.8502  1.8535 1.426246       2.975223  
1 1 1 -11 -26 17 o 8.2080  1.8774 0.9746  0.3504  0.9141  0.4783  1.0448  0.5149  7.9807  2.6074 8.4352  2.7018 -0.4544744     3.754811  
1 1 1 -11 -26 18 o 8.7818  1.8946 1.1170  0.3639  1.1747  0.5044  1.0545  0.5255  9.0942  2.6264 8.4694  2.7313 0.6247501      3.789186  
1 1 1 -11 -26 19 o 8.3843  1.8541 0.9953  0.3717  1.4845  0.5438  0.5664  0.5092  10.225  2.6411 6.5434  2.6029 3.681956       3.708157  
1 1 1 -11 -25 1  o 2.7302  1.3561 0.0000  0.0000  ?       ?       -0.6050 0.2847  ?       ?      2.7302  1.3561 ?              ?         
1 1 1 -11 -25 4  o 3.2055  1.0598 -0.2425 0.1724  -0.4212 0.2332  -0.0270 0.2560  2.6222  1.2893 3.7887  1.6824 -1.166488      2.119609  
1 1 1 -11 -25 5  o 4.2295  1.7088 0.1240  0.2239  0.1240  0.2239  ?       ?       4.2295  1.7088 ?       ?      ?              ?         
1 1 1 -11 -25 6  o 4.2983  1.9693 -0.1424 0.3853  -0.1424 0.3853  ?       ?       4.2983  1.9693 ?       ?      ?              ?         
1 1 1 -11 -25 7  o 2.8218  1.3795 0.0000  0.0000  ?       ?       -0.4366 0.2591  ?       ?      2.8218  1.3795 ?              ?         
1 1 1 -11 -25 8  o 3.0546  1.5045 0.0000  0.0000  ?       ?       -0.5994 0.3251  ?       ?      3.0546  1.5045 ?              ?         
1 1 1 -11 -25 10 o 13.275  1.2017 0.0000  0.0000  ?       ?       1.8589  0.3190  ?       ?      13.275  1.2017 ?              ?         
1 1 1 -11 -25 11 o 10.475  1.1191 1.1495  0.2345  1.1495  0.2345  ?       ?       10.475  1.1191 ?       ?      ?              ?         
1 1 1 -11 -25 12 o 4.2075  1.7072 0.1159  0.2248  0.1159  0.2248  ?       ?       4.2075  1.7072 ?       ?      ?              ?         
1 1 1 -11 -25 14 o 4.7862  1.7840 0.2222  0.2287  0.2222  0.2287  ?       ?       4.7862  1.7840 ?       ?      ?              ?         
1 1 1 -11 -25 15 f 10.417  1.4978 0.0000  0.0000  ?       ?       1.1809  0.3120  ?       ?      10.417  1.4978 ?              ?         
1 1 1 -11 -25 16 f 8.3462  1.8762 0.0000  0.0000  ?       ?       0.8226  0.3055  ?       ?      8.3462  1.8762 ?              ?         
1 1 1 -11 -25 17 o 8.7943  1.8825 0.0000  0.0000  ?       ?       0.9261  0.3215  ?       ?      8.7943  1.8825 ?              ?         
1 1 1 -11 -25 18 o 4.6238  1.5098 -0.1428 0.3265  -0.0970 0.4344  -0.2023 0.4950  4.5965  2.0997 4.6511  2.1702 -0.5463219E-01 3.019651  
1 1 1 -11 -25 19 o 3.6930  1.2798 -0.8324 0.3318  -1.4127 0.4889  -0.3370 0.4517  3.1646  1.5998 4.2215  1.9980 -1.056907      2.559538  
1 1 1 -11 -25 20 o 4.2744  1.4586 -0.4435 0.3669  -0.6044 0.5919  -0.3430 0.4676  4.3569  2.1213 4.1919  2.0024 0.1650529      2.917110  
1 1 1 -11 -25 21 o 6.4175  1.7541 0.3187  0.3909  1.0537  0.5451  -0.4598 0.5610  8.4025  2.7833 4.4325  2.1354 3.969993       3.508120  
1 1 1 -11 -25 22 o 7.0049  1.9858 0.7085  0.4235  0.8019  0.6121  0.6227  0.5866  7.2755  2.8664 6.7344  2.7492 0.5411901      3.971658  
1 1 1 -11 -24 3  o 3.8749  1.1070 -0.2077 0.1666  -0.6019 0.2191  0.3332  0.2567  2.2392  1.1232 5.5105  1.9079 -3.271265      2.213977  
1 1 1 -11 -24 5  o 4.9743  1.2663 0.2400  0.1620  0.1707  0.2171  0.3270  0.2433  4.4724  1.7194 5.4763  1.8595 -1.003889      2.532571  
1 1 1 -11 -24 6  o 9.5661  1.4875 0.0000  0.0000  ?       ?       0.9832  0.2846  ?       ?      9.5661  1.4875 ?              ?         
1 1 1 -11 -24 7  f 9.2784  1.6596 0.0000  0.0000  ?       ?       0.9613  0.2969  ?       ?      9.2784  1.6596 ?              ?         
1 1 1 -11 -24 8  o 2.7719  0.9570 -0.4369 0.1774  -0.2563 0.2228  -0.7497 0.2932  2.9025  1.3855 2.6413  1.3207 0.2611916      1.914071  
1 1 1 -11 -24 9  o 12.209  1.0884 1.5497  0.2658  1.5497  0.2658  ?       ?       12.209  1.0884 ?       ?      ?              ?         
1 1 1 -11 -24 10 o 5.7460  1.5082 0.3512  0.2194  0.4199  0.2441  0.0629  0.5002  6.0731  1.8464 5.4190  2.3853 0.6541643      3.016446  
1 1 1 -11 -24 11 o 6.1137  1.7045 0.4236  0.2161  0.4236  0.2161  ?       ?       6.1137  1.7045 ?       ?      ?              ?         
1 1 1 -11 -24 12 o 6.7945  1.0534 0.5192  0.2298  1.1239  0.2735  -0.9343 0.4240  10.301  1.3275 3.2878  1.6360 7.013395       2.106882  
1 1 1 -11 -24 13 o 5.7455  1.1412 0.2951  0.2168  0.7568  0.2559  -0.8786 0.4080  8.2375  1.6108 3.2534  1.6169 4.984179       2.282349  
1 1 1 -11 -24 14 o 4.9581  1.9474 0.0000  0.0000  ?       ?       0.2066  0.2817  ?       ?      4.9581  1.9474 ?              ?         
1 1 1 -11 -24 15 o 10.250  1.4119 0.0000  0.0000  ?       ?       1.1229  0.2894  ?       ?      10.250  1.4119 ?              ?         
1 1 1 -11 -24 16 o 8.8422  1.6546 0.0000  0.0000  ?       ?       0.8790  0.2818  ?       ?      8.8422  1.6546 ?              ?         
1 1 1 -11 -24 17 o 9.6426  1.1095 0.9725  0.2140  0.9725  0.2140  ?       ?       9.6426  1.1095 ?       ?      ?              ?         
1 1 1 -11 -24 18 o 8.0659  1.2986 0.6924  0.2095  0.6924  0.2095  ?       ?       8.0659  1.2986 ?       ?      ?              ?         
1 1 1 -11 -24 19 o 5.5749  1.1672 0.3598  0.1627  0.5538  0.2070  0.0453  0.2635  7.0179  1.5174 4.1318  1.7739 2.886043       2.334371  
1 1 1 -11 -24 21 o 6.3500  1.1376 0.4896  0.1723  0.7470  0.2230  0.1089  0.2712  8.3132  1.3413 4.3868  1.8377 3.926402       2.275124  
1 1 1 -11 -24 22 o 10.999  1.5760 1.3146  0.2684  1.8532  0.6449  1.2017  0.2952  11.501  2.8211 10.496  1.4061 1.004712       3.152073  
1 1 1 -11 -24 23 o 6.4707  1.8122 0.0639  0.4083  1.3239  0.6629  -0.7065 0.5184  9.0178  3.0696 3.9237  1.9271 5.094109       3.624347  
1 1 1 -11 -24 24 o 4.9457  1.6587 -0.2434 0.4378  -0.2693 0.6703  -0.2240 0.5781  5.0631  2.4135 4.8282  2.2760 0.2349219      3.317372  
1 1 1 -11 -23 1  o 4.1814  1.1180 0.0530  0.1593  0.3219  0.2099  -0.3126 0.2448  5.4001  1.7247 2.9627  1.4232 2.437372       2.236066  
1 1 1 -11 -23 2  o 9.9203  0.9746 0.9925  0.1867  0.8499  0.2303  1.2658  0.3188  8.9747  1.2832 10.866  1.4672 -1.891152      1.949174  
1 1 1 -11 -23 3  o 8.0733  1.2088 0.6227  0.2300  1.5030  0.3618  0.0255  0.2980  11.824  1.5301 4.3227  1.8717 7.501170       2.417571  
1 1 1 -11 -23 4  f 10.646  0.9634 1.1574  0.1992  1.0471  0.2489  1.3538  0.3322  10.009  1.2433 11.282  1.4720 -1.273890      1.926824  
1 1 1 -11 -23 5  o 3.6609  1.1852 -0.1453 0.1952  -0.1991 0.2926  -0.1021 0.2621  3.6402  1.6869 3.6817  1.6653 -0.4156828E-01 2.370372  
1 1 1 -11 -23 6  f 13.205  0.7698 1.7221  0.1989  1.4114  0.2521  2.2339  0.3236  11.700  1.0774 14.710  1.0998 -3.010137      1.539614  
1 1 1 -11 -23 7  o 14.547  0.9506 2.1691  0.2766  2.1691  0.2766  ?       ?       14.547  0.9506 ?       ?      ?              ?         
1 1 1 -11 -23 8  o 4.2407  1.9917 0.0000  0.0000  ?       ?       -0.3434 0.4349  ?       ?      4.2407  1.9917 ?              ?         
1 1 1 -11 -23 10 o 13.547  0.9526 1.8837  0.2581  1.8837  0.2581  ?       ?       13.547  0.9526 ?       ?      ?              ?         
1 1 1 -11 -23 11 o 16.660  0.7346 2.8707  0.2431  3.2729  0.3456  2.4768  0.3419  17.852  0.9679 15.469  1.1053 2.383598       1.469168  
1 1 1 -11 -23 12 o 12.219  0.8304 1.5495  0.1990  1.9682  0.2907  1.1804  0.2730  13.816  1.0522 10.621  1.2849 3.195064       1.660733  
1 1 1 -11 -23 14 o 6.4151  0.9648 0.2440  0.1521  -0.1165 0.1840  1.0228  0.2704  2.9620  1.3587 9.8682  1.3703 -6.906164      1.929673  
1 1 1 -11 -23 15 o 7.4072  1.7699 0.0000  0.0000  ?       ?       0.6183  0.2590  ?       ?      7.4072  1.7699 ?              ?         
1 1 1 -11 -23 17 o 2.8600  1.4300 0.0000  0.0000  ?       ?       -0.8834 0.3466  ?       ?      2.8600  1.4300 ?              ?         
1 1 1 -11 -23 18 o 8.6655  1.2308 0.9743  0.2064  1.3272  0.2624  0.4027  0.3340  11.267  1.1647 6.0639  2.1687 5.203231       2.461687  
1 1 1 -11 -23 19 o 3.7803  1.0916 -0.0544 0.1625  0.2374  0.2106  -0.4835 0.2554  4.8381  1.7228 2.7225  1.3410 2.115629       2.183235  
1 1 1 -11 -23 20 o 2.7824  0.9452 -0.2616 0.1484  -0.2452 0.1901  -0.2871 0.2373  2.6190  1.2572 2.9458  1.4118 -0.3267651     1.890364  
1 1 1 -11 -23 21 f 9.2295  1.0428 0.9647  0.1796  1.2249  0.2475  0.6753  0.2610  10.800  1.1459 7.6589  1.7427 3.141362       2.085674  
1 1 1 -11 -23 22 f 3.9535  1.7326 0.0000  0.0000  ?       ?       0.0034  0.2615  ?       ?      3.9535  1.7326 ?              ?         
1 1 1 -11 -23 23 o 4.0843  1.0556 0.0186  0.1606  0.3564  0.1980  -0.6303 0.2744  5.5457  1.6582 2.6229  1.3067 2.922814       2.111185  
1 1 1 -11 -23 24 o 8.9876  0.9385 0.8255  0.1627  0.7019  0.2002  1.0655  0.2790  8.0973  1.2364 9.8778  1.4123 -1.780596      1.877015  
1 1 1 -11 -23 25 o 9.3694  1.0764 1.0504  0.1827  1.2384  0.2353  0.7649  0.2899  10.800  1.0892 7.9385  1.8570 2.861810       2.152886  
1 1 1 -11 -22 2  o 8.6334  1.1988 0.7767  0.2070  0.7767  0.2070  ?       ?       8.6334  1.1988 ?       ?      ?              ?         
1 1 1 -11 -22 3  o 7.5338  1.0647 0.5570  0.1541  0.3672  0.1907  0.9142  0.2617  5.7612  1.5993 9.3064  1.4058 -3.545179      2.129342  
1 1 1 -11 -22 4  o 12.900  0.7454 1.7134  0.1905  1.7220  0.2530  1.7021  0.2894  12.963  0.9757 12.836  1.1273 0.1267481      1.490852  
1 1 1 -11 -22 5  o 19.403  0.9289 3.7618  0.3471  2.5833  0.4475  5.5423  0.5501  15.674  1.4276 23.132  1.1889 -7.458311      1.857853  
1 1 1 -11 -22 6  f 11.205  1.0157 1.2868  0.2276  1.2868  0.2276  ?       ?       11.205  1.0157 ?       ?      ?              ?         
1 1 1 -11 -22 8  o 5.2026  1.1587 0.2281  0.1426  0.0757  0.1803  0.4827  0.2330  3.7898  1.5325 6.6153  1.7384 -2.825456      2.317440  
1 1 1 -11 -22 9  o 7.0676  0.8961 0.3122  0.1409  -0.0667 0.1662  1.2803  0.2656  2.9841  1.3390 11.151  1.1911 -8.166945      1.792130  
1 1 1 -11 -22 10 o 10.487  0.8986 1.2143  0.1683  1.6852  0.2340  0.7094  0.2423  12.871  0.9092 8.1041  1.5503 4.766603       1.797181  
1 1 1 -11 -22 11 o 5.4993  1.1314 0.3399  0.1445  0.4730  0.1821  0.1134  0.2375  6.6179  1.4170 4.3806  1.7641 2.237265       2.262709  
1 1 1 -11 -22 12 f 17.424  0.7414 3.1128  0.2583  3.0551  0.3672  3.1692  0.3634  17.258  1.0638 17.590  1.0330 -0.3319321     1.482837  
1 1 1 -11 -22 13 o 7.3377  1.4485 0.3014  0.2527  1.3304  0.4746  -0.1056 0.2985  10.718  2.2822 3.9577  1.7844 6.759931       2.896996  
1 1 1 -11 -22 14 o 6.9238  1.5917 0.5498  0.2704  0.2479  0.4357  0.7389  0.3448  5.8442  2.3748 8.0034  2.1201 -2.159195      3.183410  
1 1 1 -11 -22 15 o 19.937  1.5620 0.0000  0.0000  ?       ?       4.2284  0.6228  ?       ?      19.937  1.5620 ?              ?         
1 1 1 -11 -22 16 o 11.191  0.8000 1.3365  0.1732  1.5384  0.2306  1.0754  0.2622  12.250  0.9412 10.132  1.2940 2.117985       1.600082  
1 1 1 -11 -22 17 o 19.242  1.0735 0.0000  0.0000  ?       ?       3.8263  0.4131  ?       ?      19.242  1.0735 ?              ?         
1 1 1 -11 -22 18 o 9.4379  1.4010 0.0000  0.0000  ?       ?       0.9374  0.2644  ?       ?      9.4379  1.4010 ?              ?         
1 1 1 -11 -22 19 o 8.1397  1.5794 0.0000  0.0000  ?       ?       0.7309  0.2479  ?       ?      8.1397  1.5794 ?              ?         
1 1 1 -11 -22 20 o 6.9184  1.7994 0.0000  0.0000  ?       ?       0.5492  0.2513  ?       ?      6.9184  1.7994 ?              ?         
1 1 1 -11 -22 21 o 10.384  1.0581 1.2631  0.1928  1.4888  0.2435  0.8834  0.3158  11.995  1.0149 8.7720  1.8568 3.223111       2.116120  
1 1 1 -11 -22 22 o 8.7502  1.1304 0.9337  0.1979  1.6023  0.2781  0.2475  0.2817  12.375  1.1236 5.1251  1.9619 7.250165       2.260847  
1 1 1 -11 -22 24 o 9.8302  0.9001 1.0487  0.1736  1.1792  0.2355  0.8934  0.2569  10.585  1.1123 9.0750  1.4154 1.510417       1.800181  
1 1 1 -11 -22 25 o 6.9341  1.4341 0.5386  0.1921  0.5386  0.1921  ?       ?       6.9341  1.4341 ?       ?      ?              ?         
1 1 1 -11 -22 26 o 9.5108  0.8793 0.9645  0.1634  0.9123  0.2077  1.0491  0.2645  9.2452  1.1235 9.7765  1.3529 -0.5312910     1.758598  
1 1 1 -11 -21 1  o 6.9908  1.4268 0.5292  0.1926  0.5292  0.1926  ?       ?       6.9908  1.4268 ?       ?      ?              ?         
1 1 1 -11 -21 3  o 20.256  1.0783 0.0000  0.0000  ?       ?       4.1857  0.4369  ?       ?      20.256  1.0783 ?              ?         
1 1 1 -11 -21 4  o 17.332  0.9253 3.0460  0.3208  3.0460  0.3208  ?       ?       17.332  0.9253 ?       ?      ?              ?         
1 1 1 -11 -21 5  o 5.8454  0.9972 0.2842  0.1365  0.0304  0.1743  0.6867  0.2194  3.5226  1.4742 8.1682  1.3433 -4.645619      1.994453  
1 1 1 -11 -21 6  o 11.635  0.6993 1.3175  0.1582  1.1432  0.1976  1.6292  0.2642  10.618  0.9305 12.653  1.0440 -2.034951      1.398530  
1 1 1 -11 -21 7  o 14.019  0.8039 2.0216  0.2068  2.0462  0.2485  1.9661  0.3731  14.217  0.8739 13.821  1.3496 0.3966446      1.607857  
1 1 1 -11 -21 8  o 21.483  0.7496 4.6281  0.3178  4.2958  0.4115  5.1192  0.5002  20.562  1.0006 22.404  1.1164 -1.841146      1.499229  
1 1 1 -11 -21 9  o 20.683  0.7365 4.2870  0.3017  3.9054  0.3948  4.8230  0.4679  19.604  1.0069 21.762  1.0751 -2.157549      1.472948  
1 1 1 -11 -21 10 o 14.436  1.0429 0.0000  0.0000  ?       ?       2.1202  0.3011  ?       ?      14.436  1.0429 ?              ?         
1 1 1 -11 -21 11 o 16.295  0.6804 2.6730  0.2207  3.0610  0.3279  2.3517  0.2984  17.372  0.9437 15.218  0.9804 2.153849       1.360802  
1 1 1 -11 -21 12 o 10.124  0.7411 1.0721  0.1457  1.2428  0.1958  0.8599  0.2182  11.079  0.8836 9.1687  1.1900 1.909911       1.482237  
1 1 1 -11 -21 13 o 10.814  0.7609 1.2208  0.1601  1.3736  0.2127  1.0212  0.2431  11.642  0.9134 9.9865  1.2173 1.655054       1.521895  
1 1 1 -11 -21 14 o 7.8619  1.5038 0.0000  0.0000  ?       ?       0.6599  0.2280  ?       ?      7.8619  1.5038 ?              ?         
1 1 1 -11 -21 15 o 19.855  0.7342 4.0030  0.2912  3.7961  0.3994  4.2377  0.4253  19.311  1.0342 20.400  1.0425 -1.089502      1.468421  
1 1 1 -11 -21 16 o 9.9882  1.1760 0.0000  0.0000  ?       ?       1.0235  0.2349  ?       ?      9.9882  1.1760 ?              ?         
1 1 1 -11 -21 17 o 12.590  0.7056 1.6110  0.1763  1.5450  0.2335  1.6985  0.2690  12.305  0.9487 12.874  1.0448 -0.5693483     1.411223  
1 1 1 -11 -21 18 f 6.9767  1.5756 0.0930  0.3200  1.2860  0.5377  -0.5610 0.3981  10.296  2.6074 3.6577  1.7698 6.637817       3.151292  
1 1 1 -11 -21 19 o 8.3720  1.4423 0.7353  0.3468  -0.4188 0.5259  1.6233  0.4612  4.6050  2.1707 12.139  1.8998 -7.534045      2.884669  
1 1 1 -11 -21 20 o 3.6433  1.6001 0.0000  0.0000  ?       ?       -0.0262 0.2241  ?       ?      3.6433  1.6001 ?              ?         
1 1 1 -11 -21 21 o 9.0958  1.3613 0.0000  0.0000  ?       ?       0.8706  0.2476  ?       ?      9.0958  1.3613 ?              ?         
1 1 1 -11 -21 23 o 4.5296  1.7939 0.0000  0.0000  ?       ?       0.1575  0.2409  ?       ?      4.5296  1.7939 ?              ?         
1 1 1 -11 -21 24 o 3.3446  1.0686 -0.0825 0.1539  0.0032  0.1909  -0.2414 0.2600  3.4537  1.4969 3.2356  1.5256 0.2180820      2.137265  
1 1 1 -11 -21 25 o 7.1417  0.8880 0.0890  0.1628  -0.3840 0.1874  1.5426  0.3285  2.2924  1.1302 11.991  1.3699 -9.698576      1.775936  
1 1 1 -11 -21 26 o 11.442  1.1626 0.0000  0.0000  ?       ?       1.3946  0.2661  ?       ?      11.442  1.1626 ?              ?         
1 1 1 -11 -21 27 f 6.0267  0.9277 0.4288  0.1495  0.8257  0.1935  -0.1603 0.2357  8.8406  1.0941 3.2128  1.4984 5.627806       1.855333  
1 1 1 -11 -21 28 o 4.7844  1.8035 0.0000  0.0000  ?       ?       0.2364  0.2351  ?       ?      4.7844  1.8035 ?              ?         
1 1 1 -11 -20 1  o 6.7014  1.8704 0.4892  0.2601  0.4892  0.2601  ?       ?       6.7014  1.8704 ?       ?      ?              ?         
1 1 1 -11 -20 2  o 5.7063  1.5164 0.2924  0.2097  0.3405  0.2322  0.0793  0.4885  5.7076  1.8130 5.7050  2.4312 0.2652645E-02  3.032781  
1 1 1 -11 -20 3  o 16.977  1.0513 2.8503  0.3281  2.6713  0.3881  3.2981  0.6140  16.175  1.1998 17.779  1.7267 -1.603600      2.102587  
1 1 1 -11 -20 4  o 5.8941  1.4362 0.2924  0.1669  0.2592  0.1837  0.4495  0.3996  5.0415  1.6138 6.7468  2.3762 -1.705311      2.872400  
1 1 1 -11 -20 5  o 12.160  1.0464 1.6032  0.2335  1.7741  0.2890  1.2820  0.3962  13.220  1.0930 11.100  1.7847 2.119555       2.092832  
1 1 1 -11 -20 6  o 13.415  0.9369 1.7927  0.2287  1.7314  0.2700  1.9484  0.4302  13.074  1.0324 13.756  1.5636 -0.6819820     1.873712  
1 1 1 -11 -20 7  o 26.334  1.1997 7.1664  0.6304  7.1360  0.8616  7.2014  0.9246  26.303  1.6379 26.364  1.7534 -0.6153679E-01 2.399457  
1 1 1 -11 -20 8  o 18.145  0.9053 2.9185  0.2932  2.4623  0.3356  4.3897  0.6027  15.589  1.0765 20.702  1.4558 -5.113210      1.810574  
1 1 1 -11 -20 9  o 9.6338  0.7683 0.8390  0.1398  0.6029  0.1689  1.3530  0.2492  7.7121  1.0950 11.555  1.0781 -3.843389      1.536674  
1 1 1 -11 -20 10 o 17.010  0.9661 0.0000  0.0000  ?       ?       2.9243  0.3287  ?       ?      17.010  0.9661 ?              ?         
1 1 1 -11 -20 11 o 6.1311  0.9982 0.4437  0.1295  0.6210  0.1631  0.1414  0.2130  7.8306  1.0416 4.4315  1.7031 3.399052       1.996322  
1 1 1 -11 -20 12 o 4.9735  1.0182 0.1436  0.1243  -0.0505 0.1526  0.5256  0.2141  2.9338  1.3013 7.0133  1.5665 -4.079478      2.036461  
1 1 1 -11 -20 13 o 8.7694  0.9289 0.7775  0.1629  0.7775  0.1629  ?       ?       8.7694  0.9289 ?       ?      ?              ?         
1 1 1 -11 -20 14 o 18.128  0.7059 3.3232  0.2554  3.4484  0.3755  3.2154  0.3484  18.440  1.0183 17.816  0.9779 0.6241302      1.411813  
1 1 1 -11 -20 15 o 13.120  0.6633 1.7173  0.1719  1.5876  0.2230  1.9072  0.2698  12.527  0.8899 13.713  0.9838 -1.185744      1.326588  
1 1 1 -11 -20 16 o 11.204  1.0481 0.0000  0.0000  ?       ?       1.2770  0.2349  ?       ?      11.204  1.0481 ?              ?         
1 1 1 -11 -20 18 o 10.177  0.7273 1.0466  0.1443  1.0218  0.1837  1.0865  0.2333  10.039  0.9151 10.315  1.1307 -0.2763720     1.454617  
1 1 1 -11 -20 19 o 9.1189  0.8614 0.9077  0.1445  1.1174  0.1936  0.6437  0.2172  10.485  0.9232 7.7530  1.4545 2.731723       1.722788  
1 1 1 -11 -20 20 o 2.2335  1.0956 -0.3197 0.1667  -0.3197 0.1667  ?       ?       2.2335  1.0956 ?       ?      ?              ?         
1 1 1 -11 -20 21 f 6.8435  1.5104 0.6029  0.2396  -0.1776 0.6328  0.7335  0.2588  5.5422  2.5328 8.1448  1.6465 -2.602638      3.020882  
1 1 1 -11 -20 22 o 9.6907  1.8567 1.1600  0.4016  0.5966  0.5677  1.7249  0.5684  7.3493  2.7931 12.032  2.4470 -4.682725      3.713364  
1 1 1 -11 -20 23 o 8.2490  1.0423 0.8009  0.1566  0.9963  0.2018  0.5050  0.2484  9.8292  1.0267 6.6689  1.8143 3.160340       2.084605  
1 1 1 -11 -20 24 o 3.4195  1.5442 0.0000  0.0000  ?       ?       -0.0816 0.2245  ?       ?      3.4195  1.5442 ?              ?         
1 1 1 -11 -20 25 o 3.8557  1.5081 0.1126  0.1686  0.1126  0.1686  ?       ?       3.8557  1.5081 ?       ?      ?              ?         
1 1 1 -11 -20 26 o 4.8758  1.5764 0.2593  0.1750  0.2593  0.1750  ?       ?       4.8758  1.5764 ?       ?      ?              ?         
1 1 1 -11 -20 27 o 4.2880  1.1666 0.1647  0.1437  0.2286  0.1747  0.0314  0.2525  4.6078  1.5760 3.9681  1.7206 0.6397510      2.333281  
1 1 1 -11 -20 28 o 3.6035  1.4866 0.0677  0.1733  0.0677  0.1733  ?       ?       3.6035  1.4866 ?       ?      ?              ?         
1 1 1 -11 -19 1  o 7.8032  0.9444 0.6632  0.1378  0.8026  0.1831  0.4810  0.2093  8.9021  1.0286 6.7043  1.5842 2.197797       1.888843  
1 1 1 -11 -19 2  o 15.728  0.8595 2.4933  0.2704  2.4933  0.2704  ?       ?       15.728  0.8595 ?       ?      ?              ?         
1 1 1 -11 -19 3  o 17.061  0.8622 2.9322  0.2942  2.9322  0.2942  ?       ?       17.061  0.8622 ?       ?      ?              ?         
1 1 1 -11 -19 4  o 9.5508  1.1341 1.0703  0.1865  0.6645  0.3201  1.2789  0.2295  7.8494  2.0261 11.252  1.0198 -3.402890      2.268245  
1 1 1 -11 -19 5  o 4.6227  1.4841 0.2136  0.1553  0.2136  0.1553  ?       ?       4.6227  1.4841 ?       ?      ?              ?         
1 1 1 -11 -19 6  o 14.718  0.6571 2.1987  0.1916  2.5249  0.2696  1.8658  0.2724  15.838  0.8510 13.598  1.0015 2.240172       1.314213  
1 1 1 -11 -19 7  o 17.412  0.6555 3.0579  0.2279  3.2287  0.3213  2.8848  0.3234  17.906  0.8972 16.918  0.9559 0.9882126      1.310975  
1 1 1 -11 -19 8  o 8.9995  0.7240 0.7514  0.1244  0.6051  0.1510  1.0610  0.2196  7.7477  0.9744 10.251  1.0711 -2.503444      1.448019  
1 1 1 -11 -19 9  o 20.178  0.6986 4.0905  0.2814  4.3805  0.4129  3.8387  0.3846  20.844  0.9904 19.513  0.9855 1.330729       1.397207  
1 1 1 -11 -19 10 o 7.7136  1.2699 0.0000  0.0000  ?       ?       0.6032  0.1959  ?       ?      7.7136  1.2699 ?              ?         
1 1 1 -11 -19 11 o 7.1582  0.9073 0.5670  0.1198  0.6829  0.1545  0.3926  0.1896  8.2315  0.9387 6.0848  1.5528 2.146702       1.814517  
1 1 1 -11 -19 12 o 3.8176  1.3698 0.1258  0.1333  0.1258  0.1333  ?       ?       3.8176  1.3698 ?       ?      ?              ?         
1 1 1 -11 -19 13 o 8.2804  0.9063 0.6472  0.1388  0.5764  0.1636  0.8286  0.2619  7.5497  1.0836 9.0111  1.4531 -1.461390      1.812652  
1 1 1 -11 -19 14 o 4.7410  1.1231 0.2235  0.1286  0.2887  0.1551  0.0800  0.2301  5.2365  1.4381 4.2455  1.7256 0.9909644      2.246262  
1 1 1 -11 -19 17 o 17.794  0.6825 3.1607  0.2411  2.8301  0.3187  3.6031  0.3688  16.724  0.9529 18.865  0.9775 -2.140364      1.365087  
1 1 1 -11 -19 18 o 8.8718  0.7711 0.7216  0.1299  0.5311  0.1575  1.1260  0.2295  7.2242  1.0903 10.519  1.0908 -3.295208      1.542222  
1 1 1 -11 -19 19 o 12.080  0.6852 1.4534  0.1630  1.3319  0.2096  1.6392  0.2592  11.464  0.9144 12.697  1.0206 -1.233249      1.370327  
1 1 1 -11 -19 20 o 7.6929  1.4092 0.0000  0.0000  ?       ?       0.6285  0.2087  ?       ?      7.6929  1.4092 ?              ?         
1 1 1 -11 -19 21 o 15.556  0.6856 2.4551  0.2129  2.6485  0.3118  2.2861  0.2914  16.128  0.9667 14.983  0.9726 1.145421       1.371286  
1 1 1 -11 -19 22 o 11.238  1.0942 0.0000  0.0000  ?       ?       1.3012  0.2459  ?       ?      11.238  1.0942 ?              ?         
1 1 1 -11 -19 23 o 2.2676  1.1303 0.0000  0.0000  ?       ?       -0.5154 0.2067  ?       ?      2.2676  1.1303 ?              ?         
1 1 1 -11 -19 24 o 9.4506  1.5492 0.7698  0.4519  -0.9383 0.6540  2.3308  0.6252  4.5238  2.2074 14.377  2.1742 -9.853591      3.098330  
1 1 1 -11 -19 25 o 6.2730  1.2018 0.4291  0.1508  0.3705  0.1898  0.5292  0.2481  5.7516  1.5955 6.7944  1.7978 -1.042732      2.403632  
1 1 1 -11 -19 26 o 7.5057  1.1446 0.5890  0.1718  0.5890  0.1718  ?       ?       7.5057  1.1446 ?       ?      ?              ?         
1 1 1 -11 -19 27 f 2.2171  1.0857 -0.2964 0.1622  -0.2964 0.1622  ?       ?       2.2171  1.0857 ?       ?      ?              ?         
1 1 1 -11 -19 28 o 9.6115  1.0597 0.9699  0.2037  0.9699  0.2037  ?       ?       9.6115  1.0597 ?       ?      ?              ?         
1 1 1 -11 -19 29 o 5.6380  1.0191 0.0038  0.1478  -0.3042 0.1706  0.9310  0.2959  2.2780  1.1150 8.9979  1.7063 -6.719843      2.038269  
1 1 1 -11 -19 30 o 2.2777  1.1467 0.0000  0.0000  ?       ?       -0.6674 0.2370  ?       ?      2.2777  1.1467 ?              ?         
1 1 1 -11 -18 1  o 14.571  0.9891 0.0000  0.0000  ?       ?       2.1417  0.2882  ?       ?      14.571  0.9891 ?              ?         
1 1 1 -11 -18 2  o 7.3095  0.9410 0.4836  0.1305  0.2155  0.1608  1.0007  0.2233  4.6653  1.5112 9.9536  1.1215 -5.288327      1.881909  
1 1 1 -11 -18 3  o 5.9674  1.2895 0.3367  0.1710  0.5254  0.2699  0.2102  0.2210  7.0269  1.8820 4.9079  1.7632 2.119003       2.578907  
1 1 1 -11 -18 4  o 7.6151  1.3050 0.5823  0.1887  0.7514  0.3288  0.4993  0.2304  8.3753  1.9896 6.8549  1.6893 1.520383       2.610016  
1 1 1 -11 -18 5  o 18.854  0.9829 3.6109  0.3698  3.3401  0.5228  3.8823  0.5233  18.135  1.4414 19.573  1.3367 -1.437523      1.965817  
1 1 1 -11 -18 6  o 8.6962  1.1164 0.7021  0.2296  -0.1356 0.3043  1.8080  0.3497  4.0273  1.8095 13.365  1.3081 -9.337838      2.232782  
1 1 1 -11 -18 7  o 5.7711  1.3529 0.2746  0.2087  -0.0428 0.3061  0.5505  0.2854  4.3398  1.8882 7.2025  1.9381 -2.862737      2.705870  
1 1 1 -11 -18 8  o 32.509  1.4510 10.768  0.9371  10.012  1.2408  11.771  1.4296  31.223  1.9870 33.796  2.1151 -2.572456      2.902060  
1 1 1 -11 -18 9  o 7.0970  0.9392 0.5431  0.1255  0.6250  0.1624  0.4217  0.1978  7.8771  1.0309 6.3169  1.5703 1.560184       1.878427  
1 1 1 -11 -18 10 o 9.0323  0.7408 0.8575  0.1279  1.0042  0.1685  0.6576  0.1966  9.9965  0.8427 8.0680  1.2185 1.928516       1.481574  
1 1 1 -11 -18 11 o 14.078  0.6327 1.9612  0.1763  2.4140  0.2673  1.6127  0.2345  15.496  0.8623 12.660  0.9261 2.835428       1.265407  
1 1 1 -11 -18 12 o 5.9616  1.1267 0.3704  0.1294  0.3704  0.1294  ?       ?       5.9616  1.1267 ?       ?      ?              ?         
1 1 1 -11 -18 13 f 6.3599  0.9191 0.3662  0.1118  0.2352  0.1358  0.6420  0.1971  4.7559  1.3595 7.9639  1.2372 -3.207976      1.838170  
1 1 1 -11 -18 14 o 15.702  0.9051 0.0000  0.0000  ?       ?       2.4816  0.2842  ?       ?      15.702  0.9051 ?              ?         
1 1 1 -11 -18 15 o 20.162  0.7188 4.0914  0.2893  4.2225  0.4248  3.9780  0.3950  20.460  1.0381 19.865  0.9943 0.5941010      1.437500  
1 1 1 -11 -18 17 o 9.4744  0.7796 0.7875  0.1370  0.5948  0.1612  1.2884  0.2599  7.6708  1.0507 11.278  1.1521 -3.607209      1.559260  
1 1 1 -11 -18 18 o 9.0381  0.8794 0.9038  0.1417  1.0633  0.1802  0.6447  0.2295  10.269  0.8772 7.8070  1.5244 2.462334       1.758755  
1 1 1 -11 -18 19 o 7.6036  0.9047 0.6458  0.1261  0.8641  0.1701  0.3796  0.1878  9.2463  0.9198 5.9609  1.5581 3.285378       1.809355  
1 1 1 -11 -18 21 o 11.670  0.9965 0.0000  0.0000  ?       ?       1.3838  0.2326  ?       ?      11.670  0.9965 ?              ?         
1 1 1 -11 -18 23 o 8.0880  1.0887 0.6720  0.1761  0.6720  0.1761  ?       ?       8.0880  1.0887 ?       ?      ?              ?         
1 1 1 -11 -18 24 o 2.9435  0.9371 -0.0863 0.1204  0.0092  0.1557  -0.2284 0.1898  3.2062  1.3696 2.6807  1.2794 0.5255055      1.874189  
1 1 1 -11 -18 25 o 5.8174  1.0092 0.3860  0.1324  0.5793  0.1735  0.1165  0.2048  7.4775  1.1602 4.1573  1.6517 3.320155       2.018436  
1 1 1 -11 -18 26 f 8.2453  1.9690 0.7229  0.4856  -0.2878 0.7149  1.5886  0.6616  5.5665  2.6014 10.924  2.9564 -5.357528      3.938001  
1 1 1 -11 -18 27 o 6.2032  1.3877 0.4902  0.1707  0.5478  0.1777  -0.1991 0.6144  7.1028  1.2991 5.3035  2.4526 1.799350       2.775403  
1 1 1 -11 -18 30 o 6.8410  1.1150 0.5067  0.1437  0.4281  0.1762  0.6630  0.2485  6.1399  1.4553 7.5422  1.6898 -1.402282      2.230026  
1 1 1 -11 -18 31 o 5.4796  1.4602 0.3459  0.1630  0.3459  0.1630  ?       ?       5.4796  1.4602 ?       ?      ?              ?         
1 1 1 -11 -17 1  o 24.134  0.7766 5.8687  0.3743  5.7808  0.5136  5.9683  0.5465  23.946  1.0723 24.322  1.1235 -0.3755970     1.553112  
1 1 1 -11 -17 2  o 12.805  0.6307 1.6533  0.1608  1.7124  0.2198  1.5853  0.2359  13.055  0.8417 12.554  0.9394 0.5014048      1.261358  
1 1 1 -11 -17 3  o 20.002  0.6821 3.9864  0.2713  4.3931  0.4114  3.6733  0.3609  20.893  0.9846 19.110  0.9443 1.783430       1.364253  
1 1 1 -11 -17 5  o 31.028  0.9531 9.7242  0.5909  9.5027  0.8145  9.9703  0.8584  30.660  1.3283 31.396  1.3671 -0.7351551     1.906108  
1 1 1 -11 -17 6  o 11.826  1.5179 0.0000  0.0000  ?       ?       1.4175  0.3590  ?       ?      11.826  1.5179 ?              ?         
1 1 1 -11 -17 7  o 6.7678  1.4154 0.0000  0.0000  ?       ?       0.4804  0.1854  ?       ?      6.7678  1.4154 ?              ?         
1 1 1 -11 -17 8  f 22.002  0.7194 4.8602  0.3162  4.7008  0.4348  5.0393  0.4607  21.621  1.0054 22.383  1.0293 -0.7620296     1.438830  
1 1 1 -11 -17 9  o 3.5782  1.3542 0.0927  0.1330  0.0927  0.1330  ?       ?       3.5782  1.3542 ?       ?      ?              ?         
1 1 1 -11 -17 10 o 31.073  0.9607 9.7562  0.5969  9.6228  0.8345  9.8960  0.8542  30.858  1.3521 31.289  1.3650 -0.4318314     1.921358  
1 1 1 -11 -17 11 o 14.002  0.6199 1.9377  0.1717  1.7654  0.2237  2.1851  0.2680  13.258  0.8435 14.745  0.9087 -1.487121      1.239844  
1 1 1 -11 -17 12 o 14.800  1.1241 2.0050  0.3147  3.0020  0.5691  1.5660  0.3777  17.177  1.6566 12.423  1.5200 4.754107       2.248292  
1 1 1 -11 -17 13 o 13.283  1.3404 1.9063  0.3299  1.3401  0.4858  2.3913  0.4495  11.210  2.2460 15.357  1.4637 -4.146962      2.680825  
1 1 1 -11 -17 14 o 16.750  0.6410 2.8201  0.2147  2.9228  0.3065  2.7211  0.3008  17.051  0.8987 16.450  0.9143 0.6005402      1.281988  
1 1 1 -11 -17 15 o 17.279  0.6679 2.7696  0.2207  2.2328  0.2684  3.8903  0.3878  14.901  0.9006 19.658  0.9865 -4.756929      1.335737  
1 1 1 -11 -17 16 o 16.876  0.6732 2.8468  0.2261  3.0840  0.3408  2.6603  0.3022  17.497  0.9740 16.256  0.9296 1.241070       1.346397  
1 1 1 -11 -17 17 o 18.871  0.7044 3.5615  0.2644  3.3415  0.3521  3.8457  0.4002  18.212  0.9667 19.529  1.0247 -1.316940      1.408721  
1 1 1 -11 -17 18 o 26.951  0.8806 7.2524  0.4699  8.1276  0.7302  6.6339  0.6139  28.305  1.2899 25.597  1.1991 2.708111       1.761183  
1 1 1 -11 -17 19 f 16.291  0.9421 0.0000  0.0000  ?       ?       2.6768  0.3069  ?       ?      16.291  0.9421 ?              ?         
1 1 1 -11 -17 20 o 4.5296  1.6382 0.0000  0.0000  ?       ?       0.1781  0.1910  ?       ?      4.5296  1.6382 ?              ?         
1 1 1 -11 -17 21 o 10.487  0.6994 1.0831  0.1438  0.9665  0.1829  1.2721  0.2329  9.7748  0.9356 11.199  1.0399 -1.424058      1.398835  
1 1 1 -11 -17 22 o 12.413  0.9554 0.0000  0.0000  ?       ?       1.5629  0.2372  ?       ?      12.413  0.9554 ?              ?         
1 1 1 -11 -17 23 o 17.591  1.0525 0.0000  0.0000  ?       ?       3.1503  0.3703  ?       ?      17.591  1.0525 ?              ?         
1 1 1 -11 -17 24 o 6.2694  1.2428 0.4187  0.1503  0.4187  0.1503  ?       ?       6.2694  1.2428 ?       ?      ?              ?         
1 1 1 -11 -17 25 o 8.3217  0.9705 0.7097  0.1615  0.7097  0.1615  ?       ?       8.3217  0.9705 ?       ?      ?              ?         
1 1 1 -11 -17 27 o 8.3932  1.0080 0.7277  0.1692  0.7277  0.1692  ?       ?       8.3932  1.0080 ?       ?      ?              ?         
1 1 1 -11 -17 28 o 5.6381  1.8392 -0.1441 0.4802  -0.4042 0.7993  0.0029  0.6007  5.6405  2.6640 5.6358  2.5366 0.4658699E-02  3.678479  
1 1 1 -11 -17 29 o 2.7325  0.9220 -0.1997 0.1318  -0.1606 0.1590  -0.2854 0.2355  2.5340  1.1942 2.9309  1.4050 -0.3968441     1.843959  
1 1 1 -11 -17 30 o 5.4040  1.7845 0.0000  0.0000  ?       ?       0.3376  0.2241  ?       ?      5.4040  1.7845 ?              ?         
1 1 1 -11 -17 31 f 5.3466  1.0071 0.1848  0.1248  -0.0228 0.1479  0.6987  0.2327  2.9083  1.2867 7.7849  1.5496 -4.876509      2.014152  
1 1 1 -11 -17 32 o 7.4049  1.7620 0.0000  0.0000  ?       ?       0.6611  0.2575  ?       ?      7.4049  1.7620 ?              ?         
1 1 1 -11 -16 1  o 28.045  0.8725 7.9342  0.4894  7.9895  0.6915  7.8789  0.6926  28.143  1.2286 27.946  1.2392 0.1975994      1.745010  
1 1 1 -11 -16 2  o 25.251  0.7971 6.4161  0.4025  6.4867  0.5724  6.3471  0.5661  25.388  1.1273 25.113  1.1272 0.2746468      1.594163  
1 1 1 -11 -16 3  o 22.822  1.0472 0.0000  0.0000  ?       ?       5.2361  0.4780  ?       ?      22.822  1.0472 ?              ?         
1 1 1 -11 -16 4  o 30.865  0.9431 9.5955  0.5816  9.3571  0.8012  9.8611  0.8455  30.464  1.3150 31.266  1.3521 -0.8023739     1.886109  
1 1 1 -11 -16 5  o 16.714  0.6163 2.8059  0.2057  2.8479  0.2841  2.7596  0.2982  16.848  0.8431 16.581  0.8991 0.2669544      1.232589  
1 1 1 -11 -16 6  o 13.899  1.1565 0.0000  0.0000  ?       ?       1.9435  0.3215  ?       ?      13.899  1.1565 ?              ?         
1 1 1 -11 -16 7  o 11.122  0.9522 0.0000  0.0000  ?       ?       1.2419  0.2118  ?       ?      11.122  0.9522 ?              ?         
1 1 1 -11 -16 8  o 37.562  1.1370 14.266  0.8540  14.416  1.2211  14.122  1.1948  37.754  1.6172 37.371  1.5985 0.3829193      2.273911  
1 1 1 -11 -16 9  o 10.443  0.6264 1.0969  0.1284  1.1077  0.1666  1.0812  0.2013  10.510  0.7928 10.376  0.9700 0.1336241      1.252794  
1 1 1 -11 -16 10 o 17.704  0.9064 0.0000  0.0000  ?       ?       3.1459  0.3209  ?       ?      17.704  0.9064 ?              ?         
1 1 1 -11 -16 12 f 9.3235  1.0290 0.0000  0.0000  ?       ?       0.8737  0.1919  ?       ?      9.3235  1.0290 ?              ?         
1 1 1 -11 -16 13 o 23.371  1.0718 0.0000  0.0000  ?       ?       5.4925  0.5010  ?       ?      23.371  1.0718 ?              ?         
1 1 1 -11 -16 14 o 40.137  1.2238 16.326  0.9807  16.928  1.4395  15.804  1.3397  40.815  1.7634 39.460  1.6975 1.355122       2.447687  
1 1 1 -11 -16 15 o 37.121  1.1404 13.991  0.8464  14.166  1.2148  13.827  1.1800  37.340  1.6267 36.901  1.5988 0.4394531      2.280864  
1 1 1 -11 -16 16 o 20.425  1.2215 4.2286  0.4968  3.7185  0.6773  4.8230  0.7310  19.088  1.7741 21.762  1.6796 -2.673531      2.443095  
1 1 1 -11 -16 17 o 27.695  1.1482 7.5750  0.5836  7.2445  0.6917  8.3906  1.0867  26.767  1.2922 28.624  1.8983 -1.857260      2.296347  
1 1 1 -11 -16 18 o 12.967  0.8370 1.6904  0.2171  1.6904  0.2171  ?       ?       12.967  0.8370 ?       ?      ?              ?         
1 1 1 -11 -16 19 o 15.897  0.6792 2.5349  0.2151  2.6628  0.3214  2.4310  0.2895  16.255  0.9886 15.538  0.9317 0.7169046      1.358387  
1 1 1 -11 -16 20 o 18.813  1.2314 3.3490  0.3251  4.0670  0.8915  3.2389  0.3491  19.707  2.2619 17.919  0.9742 1.788399       2.462738  
1 1 1 -11 -16 21 o 28.883  0.9529 8.4954  0.5504  8.3230  0.7781  8.6680  0.7786  28.584  1.3611 29.181  1.3340 -0.5969200     1.905790  
1 1 1 -11 -16 22 f 15.447  1.1240 0.0000  0.0000  ?       ?       2.4236  0.3472  ?       ?      15.447  1.1240 ?              ?         
1 1 1 -11 -16 23 o 11.796  0.7220 1.4174  0.1697  1.5547  0.2394  1.2788  0.2405  12.381  0.9667 11.211  1.0726 1.170413       1.443950  
1 1 1 -11 -16 24 o 6.2470  1.4407 0.0000  0.0000  ?       ?       0.4185  0.1765  ?       ?      6.2470  1.4407 ?              ?         
1 1 1 -11 -16 25 o 10.747  0.7267 1.1601  0.1490  1.7141  0.2273  0.7428  0.1973  12.991  0.8750 8.5026  1.1605 4.488682       1.453401  
1 1 1 -11 -16 26 o 9.2413  0.7281 0.8635  0.1324  0.8013  0.1704  0.9585  0.2105  8.8432  0.9633 9.6393  1.0920 -0.7960367     1.456196  
1 1 1 -11 -16 27 o 2.5137  1.2181 0.0000  0.0000  ?       ?       -0.3021 0.1910  ?       ?      2.5137  1.2181 ?              ?         
1 1 1 -11 -16 28 o 5.0498  0.9807 0.1186  0.1259  -0.1186 0.1528  0.6219  0.2225  2.6170  1.2151 7.4826  1.5398 -4.865650      1.961428  
1 1 1 -11 -16 29 o 12.100  0.7677 1.5374  0.1840  1.7358  0.2569  1.3284  0.2637  12.948  0.9919 11.251  1.1720 1.696725       1.535420  
1 1 1 -11 -16 30 o 7.2643  1.9450 0.3360  0.5227  -1.2150 0.8253  1.3748  0.6754  4.7809  2.3606 9.7478  3.0917 -4.966874      3.889920  
1 1 1 -11 -16 31 o 8.2625  1.0101 0.8019  0.1541  1.1029  0.2111  0.4588  0.2254  10.267  1.0279 6.2585  1.7391 4.008097       2.020176  
1 1 1 -11 -16 32 o 8.9754  0.8950 0.8345  0.1521  0.6154  0.1933  1.1909  0.2466  7.4092  1.3549 10.542  1.1697 -3.132527      1.789936  
1 1 1 -11 -15 1  o 29.779  1.2959 8.9885  0.7713  9.3587  1.1150  8.6487  1.0682  30.366  1.8359 29.193  1.8295 1.173033       2.591857  
1 1 1 -11 -15 2  o 33.893  1.4579 11.656  0.9860  11.311  1.3417  12.061  1.4538  33.363  2.0107 34.424  2.1117 -1.060574      2.915854  
1 1 1 -11 -15 3  o 17.056  0.8410 2.9110  0.2827  2.8480  0.3677  3.0020  0.4420  16.839  1.0919 17.274  1.2795 -0.4353027     1.682099  
1 1 1 -11 -15 4  o 13.357  1.2225 0.0000  0.0000  ?       ?       1.7935  0.3266  ?       ?      13.357  1.2225 ?              ?         
1 1 1 -11 -15 5  o 6.9400  1.3697 0.0000  0.0000  ?       ?       0.5013  0.1833  ?       ?      6.9400  1.3697 ?              ?         
1 1 1 -11 -15 6  o 15.758  0.6084 2.4891  0.1917  2.4963  0.2692  2.4817  0.2731  15.781  0.8528 15.734  0.8679 0.4703903E-01  1.216754  
1 1 1 -11 -15 7  f 61.183  1.8410 38.222  2.2520  38.797  3.2341  37.680  3.1377  61.619  2.6243 60.746  2.5826 0.8727112      3.681955  
1 1 1 -11 -15 8  o 43.278  1.3001 18.920  1.1248  19.257  1.6215  18.607  1.5615  43.645  1.8576 42.912  1.8195 0.7331009      2.600227  
1 1 1 -11 -15 9  o 26.808  0.8424 7.2191  0.4516  7.1923  0.6341  7.2467  0.6434  26.758  1.1848 26.858  1.1978 -0.9981537E-01 1.684787  
1 1 1 -11 -15 10 o 41.163  1.2398 17.117  1.0207  17.077  1.4419  17.157  1.4451  41.115  1.7535 41.212  1.7533 -0.9658432E-01 2.479672  
1 1 1 -11 -15 11 o 11.281  0.6027 1.2749  0.1356  1.2655  0.1841  1.2861  0.2003  11.236  0.8194 11.325  0.8841 -0.8923531E-01 1.205476  
1 1 1 -11 -15 12 o 36.894  1.1253 13.690  0.8280  14.355  1.2281  13.137  1.1210  37.704  1.6286 36.084  1.5534 1.619568       2.250644  
1 1 1 -11 -15 13 o 12.816  0.7786 1.6464  0.1996  1.6464  0.1996  ?       ?       12.816  0.7786 ?       ?      ?              ?         
1 1 1 -11 -15 14 o 12.407  0.5906 1.5359  0.1458  1.4679  0.1950  1.6222  0.2196  12.098  0.8061 12.716  0.8635 -0.6172762     1.181292  
1 1 1 -11 -15 15 o 13.242  0.6084 1.7422  0.1596  1.6399  0.2094  1.8838  0.2465  12.786  0.8190 13.699  0.8999 -0.9132385     1.216775  
1 1 1 -11 -15 16 o 26.081  0.8437 6.8382  0.4396  6.6113  0.6053  7.0916  0.6396  25.625  1.1810 26.536  1.2052 -0.9107628     1.687425  
1 1 1 -11 -15 17 o 20.037  0.7263 4.0250  0.2902  3.8616  0.3931  4.2207  0.4303  19.594  1.0032 20.479  1.0505 -0.8851242     1.452593  
1 1 1 -11 -15 18 o 11.864  0.5993 1.4152  0.1419  1.4298  0.1948  1.3987  0.2071  11.932  0.8162 11.797  0.8777 0.1346712      1.198602  
1 1 1 -11 -15 19 o 22.680  1.3231 5.2411  0.5910  5.4111  0.9254  5.1239  0.7681  22.947  2.0164 22.413  1.7136 0.5333824      2.646149  
1 1 1 -11 -15 20 o 25.019  1.1855 6.6852  0.5381  5.6749  0.9512  7.1608  0.6526  23.439  2.0291 26.600  1.2266 -3.161125      2.371077  
1 1 1 -11 -15 21 o 7.2469  0.9812 0.5295  0.1422  0.5295  0.1422  ?       ?       7.2469  0.9812 ?       ?      ?              ?         
1 1 1 -11 -15 22 o 9.6170  1.4229 1.1516  0.1920  1.2254  0.2074  0.7094  0.5075  11.022  0.9408 8.2121  2.6858 2.809847       2.845844  
1 1 1 -11 -15 23 o 17.688  0.7134 3.1173  0.2499  3.5315  0.3878  2.8231  0.3269  18.671  1.0385 16.706  0.9783 1.965137       1.426743  
1 1 1 -11 -15 24 o 4.7654  1.6341 0.0000  0.0000  ?       ?       0.2195  0.1879  ?       ?      4.7654  1.6341 ?              ?         
1 1 1 -11 -15 25 o 7.8404  0.8474 0.5567  0.1216  0.3915  0.1454  0.9423  0.2221  6.0770  1.2391 9.6039  1.1563 -3.526960      1.694855  
1 1 1 -11 -15 26 o 5.9569  1.2676 0.3802  0.1465  0.3802  0.1465  ?       ?       5.9569  1.2676 ?       ?      ?              ?         
1 1 1 -11 -15 27 o 6.3629  1.2061 0.4335  0.1479  0.4335  0.1479  ?       ?       6.3629  1.2061 ?       ?      ?              ?         
1 1 1 -11 -15 28 o 20.757  1.1552 0.0000  0.0000  ?       ?       4.4650  0.4796  ?       ?      20.757  1.1552 ?              ?         
1 1 1 -11 -15 30 o 13.933  1.0413 2.0199  0.2902  2.0199  0.2902  ?       ?       13.933  1.0413 ?       ?      ?              ?         
1 1 1 -11 -15 31 o 4.5673  1.5990 -1.1192 0.5312  -1.5184 0.8834  -0.8931 0.6648  4.6883  2.3369 4.4462  2.1833 0.2421169      3.198093  
1 1 1 -11 -15 32 o 3.1675  1.4117 -0.0406 0.1819  -0.0406 0.1819  ?       ?       3.1675  1.4117 ?       ?      ?              ?         
1 1 1 -11 -15 33 o 5.9652  0.9343 0.2400  0.1442  -0.1245 0.1792  0.9091  0.2428  2.8163  1.3108 9.1141  1.3318 -6.297849      1.868685  
1 1 1 -11 -14 1  o 54.421  1.6314 30.104  1.7751  30.585  2.5488  29.652  2.4737  54.836  2.3240 54.006  2.2902 0.8292732      3.262836  
1 1 1 -11 -14 2  o 27.463  0.8514 7.5712  0.4675  7.6794  0.6717  7.4696  0.6510  27.652  1.2145 27.274  1.1935 0.3783970      1.702816  
1 1 1 -11 -14 3  o 12.239  0.7801 1.5006  0.1910  1.5006  0.1910  ?       ?       12.239  0.7801 ?       ?      ?              ?         
1 1 1 -11 -14 4  o 46.482  1.3905 21.815  1.2921  21.456  1.7954  22.202  1.8608  46.089  1.9478 46.874  1.9849 -0.7850075     2.780940  
1 1 1 -11 -14 5  o 11.747  0.7731 1.2329  0.1559  1.1089  0.1758  1.6902  0.3376  10.521  0.8354 12.973  1.3010 -2.451789      1.546114  
1 1 1 -11 -14 6  o 14.415  0.8775 0.0000  0.0000  ?       ?       2.0818  0.2530  ?       ?      14.415  0.8775 ?              ?         
1 1 1 -11 -14 7  o 18.957  0.7338 3.4143  0.2708  2.6761  0.3414  4.6675  0.4448  16.337  1.0447 21.577  1.0307 -5.239542      1.467543  
1 1 1 -11 -14 8  o 21.606  0.9511 4.5073  0.3981  4.0138  0.4945  5.4168  0.6712  19.997  1.2364 23.215  1.4457 -3.217903      1.902262  
1 1 1 -11 -14 9  f 16.605  0.7822 2.3526  0.2296  1.9532  0.2610  3.7201  0.4829  13.961  0.9347 19.250  1.2544 -5.289395      1.564366  
1 1 1 -11 -14 10 o 43.891  1.3200 19.437  1.1587  19.471  1.6447  19.403  1.6326  43.928  1.8721 43.854  1.8614 0.7438278E-01  2.639966  
1 1 1 -11 -14 11 o 11.618  0.5922 1.3533  0.1371  1.3647  0.1865  1.3399  0.2022  11.672  0.7989 11.564  0.8744 0.1086245      1.184410  
1 1 1 -11 -14 12 o 33.833  1.0354 11.508  0.7001  11.728  1.0134  11.306  0.9684  34.140  1.4842 33.525  1.4443 0.6145210      2.070896  
1 1 1 -11 -14 13 o 22.925  0.7748 5.2728  0.3551  5.0406  0.4976  5.5138  0.5069  22.410  1.1102 23.440  1.0812 -1.030573      1.549694  
1 1 1 -11 -14 14 o 19.152  0.7053 3.6669  0.2697  3.4177  0.3693  3.9517  0.3948  18.457  1.0004 19.847  0.9946 -1.389915      1.410677  
1 1 1 -11 -14 15 o 15.558  0.6370 2.4255  0.1980  2.4712  0.2877  2.3845  0.2729  15.696  0.9165 15.420  0.8849 0.2759657      1.273993  
1 1 1 -11 -14 16 o 8.5388  0.6957 0.7446  0.1168  0.8385  0.1584  0.6327  0.1728  9.1429  0.8663 7.9347  1.0890 1.208164       1.391492  
1 1 1 -11 -14 17 f 36.100  1.1195 13.117  0.8055  12.378  1.0857  14.023  1.2015  34.983  1.5518 37.217  1.6141 -2.234028      2.239065  
1 1 1 -11 -14 18 o 3.2387  1.3010 0.0491  0.1287  0.0491  0.1287  ?       ?       3.2387  1.3010 ?       ?      ?              ?         
1 1 1 -11 -14 19 o 14.128  0.6528 1.9577  0.1804  1.7891  0.2285  2.2370  0.2940  13.345  0.8560 14.911  0.9858 -1.565969      1.305530  
1 1 1 -11 -14 20 o 8.0663  0.7752 0.6467  0.1242  0.5617  0.1651  0.7573  0.1883  7.4645  1.1060 8.6682  1.0864 -1.203754      1.550338  
1 1 1 -11 -14 21 o 10.302  1.9345 1.0460  0.4156  1.7741  0.6778  0.6073  0.5261  12.730  2.7405 7.8737  2.7310 4.856584       3.868958  
1 1 1 -11 -14 22 o 8.7032  1.4172 1.0534  0.1796  1.1472  0.1902  0.2777  0.5470  10.676  0.8907 6.7302  2.6909 3.945920       2.834476  
1 1 1 -11 -14 23 o 5.5606  1.0149 0.3334  0.1157  0.4100  0.1558  0.2393  0.1728  6.2403  1.2923 4.8809  1.5653 1.359402       2.029806  
1 1 1 -11 -14 24 o 7.8050  0.7825 0.6240  0.1202  0.6555  0.1591  0.5821  0.1835  8.0483  0.9881 7.5617  1.2136 0.4866138      1.564943  
1 1 1 -11 -14 25 o 6.0999  1.2528 0.3943  0.1476  0.3943  0.1476  ?       ?       6.0999  1.2528 ?       ?      ?              ?         
1 1 1 -11 -14 26 o 6.8913  0.9658 0.5251  0.1262  0.6164  0.1630  0.3884  0.1995  7.7816  1.0472 6.0010  1.6232 1.780602       1.931661  
1 1 1 -11 -14 27 o 16.154  0.7080 2.5243  0.2213  2.1187  0.2736  3.2910  0.3761  14.402  0.9499 17.907  1.0503 -3.505487      1.416082  
1 1 1 -11 -14 28 o 9.1002  0.8939 0.9019  0.1514  1.1629  0.2116  0.6278  0.2168  10.630  0.9954 7.5708  1.4850 3.058679       1.787757  
1 1 1 -11 -14 29 o 9.3781  0.8015 0.8528  0.1449  0.6885  0.1784  1.1712  0.2484  8.1515  1.0944 10.605  1.1713 -2.453261      1.602968  
1 1 1 -11 -14 30 o 12.067  1.1461 0.0000  0.0000  ?       ?       1.5213  0.2766  ?       ?      12.067  1.1461 ?              ?         
1 1 1 -11 -14 31 o 3.5064  1.0669 0.0032  0.1316  -0.0403 0.1658  0.0772  0.2163  3.0408  1.3517 3.9721  1.6510 -0.9312284     2.133741  
1 1 1 -11 -14 32 o 10.078  3.8218 2.0428  1.0609  2.0428  1.0609  ?       ?       10.078  3.8218 ?       ?      ?              ?         
1 1 1 -11 -14 33 o 4.7701  2.3285 0.0000  0.0000  ?       ?       -0.6711 0.7305  ?       ?      4.7701  2.3285 ?              ?         
1 1 1 -11 -13 1  o 39.466  1.1824 15.666  0.9327  16.039  1.3492  15.325  1.2907  39.913  1.6902 39.019  1.6539 0.8936310      2.364773  
1 1 1 -11 -13 2  o 41.626  1.5200 17.624  1.2119  17.047  2.0113  17.953  1.5186  41.026  2.4513 42.225  1.7982 -1.198898      3.040092  
1 1 1 -11 -13 3  o 39.325  1.1779 15.495  0.9240  14.854  1.2528  16.259  1.3682  38.441  1.6295 40.209  1.7014 -1.767483      2.355860  
1 1 1 -11 -13 4  o 27.353  1.1994 0.0000  0.0000  ?       ?       7.5018  0.6561  ?       ?      27.353  1.1994 ?              ?         
1 1 1 -11 -13 5  o 37.824  1.6058 14.372  1.2147  14.372  1.2147  ?       ?       37.824  1.6058 ?       ?      ?              ?         
1 1 1 -11 -13 6  o 50.687  1.5140 25.877  1.5339  26.492  2.2166  25.311  2.1248  51.260  2.1621 50.113  2.1200 1.147221       3.028055  
1 1 1 -11 -13 7  o 23.358  0.7627 5.4632  0.3560  5.5614  0.5148  5.3732  0.4930  23.558  1.0925 23.157  1.0644 0.4009476      1.525300  
1 1 1 -11 -13 8  f 47.445  1.4175 22.640  1.3436  23.266  1.9547  22.080  1.8500  48.061  2.0335 46.829  1.9753 1.232037       2.834973  
1 1 1 -11 -13 9  o 14.216  0.6086 2.0169  0.1725  2.2584  0.2512  1.8016  0.2372  15.018  0.8364 13.413  0.8842 1.605581       1.217131  
1 1 1 -11 -13 10 o 49.514  1.4808 24.705  1.4660  25.071  2.1060  24.361  2.0418  49.867  2.1116 49.162  2.0766 0.7044144      2.961651  
1 1 1 -11 -13 11 o 47.356  1.4214 22.550  1.3439  21.767  1.8367  23.452  1.9716  46.479  1.9759 48.232  2.0438 -1.753284      2.842757  
1 1 1 -11 -13 12 o 18.946  0.8466 3.5620  0.3181  3.3256  0.4182  3.8863  0.4898  18.211  1.1483 19.682  1.2443 -1.470707      1.693210  
1 1 1 -11 -13 13 o 6.3686  0.8901 0.4238  0.1073  0.4487  0.1358  0.3823  0.1752  6.6900  1.0148 6.0472  1.4627 0.6428099      1.780282  
1 1 1 -11 -13 14 o 49.533  1.4913 24.748  1.4735  25.831  2.1810  23.838  1.9985  50.513  2.1588 48.552  2.0581 1.960476       2.982687  
1 1 1 -11 -13 15 o 40.139  1.2220 16.229  0.9799  16.682  1.4270  15.825  1.3480  40.663  1.7546 39.615  1.7014 1.047714       2.444042  
1 1 1 -11 -13 16 o 30.947  0.9843 9.6218  0.6087  9.2157  0.8408  10.069  0.8824  30.263  1.3892 31.632  1.3948 -1.369270      1.968598  
1 1 1 -11 -13 17 o 17.056  0.6781 2.7930  0.2258  2.3507  0.2843  3.5493  0.3717  15.307  0.9285 18.805  0.9884 -3.497793      1.356141  
1 1 1 -11 -13 18 o 35.597  1.1062 12.781  0.7859  13.227  1.1562  12.398  1.0716  36.164  1.5985 35.030  1.5295 1.134335       2.212350  
1 1 1 -11 -13 19 o 17.366  0.6740 3.0136  0.2334  2.8265  0.3160  3.2383  0.3463  16.776  0.9419 17.955  0.9642 -1.178459      1.347916  
1 1 1 -11 -13 20 f 13.385  0.9266 0.0000  0.0000  ?       ?       1.8008  0.2481  ?       ?      13.385  0.9266 ?              ?         
1 1 1 -11 -13 21 o 23.018  0.7987 5.3440  0.3676  5.2818  0.5231  5.4047  0.5167  22.884  1.1429 23.153  1.1159 -0.2694759     1.597376  
1 1 1 -11 -13 22 o 11.934  1.3555 1.7529  0.2369  1.9382  0.2679  1.0884  0.5073  13.872  0.9656 9.9966  2.5331 3.875216       2.710917  
1 1 1 -11 -13 23 o 15.969  1.7468 2.7609  0.5281  2.4518  0.8189  2.9811  0.6911  14.961  2.8395 16.977  2.0354 -2.015439      3.493617  
1 1 1 -11 -13 24 o 6.4366  1.3554 0.0000  0.0000  ?       ?       0.4373  0.1690  ?       ?      6.4366  1.3554 ?              ?         
1 1 1 -11 -13 25 o 4.8394  1.0742 0.2124  0.1208  0.1039  0.1577  0.3661  0.1877  3.8219  1.4665 5.8569  1.5700 -2.035037      2.148367  
1 1 1 -11 -13 26 o 2.9175  1.3139 -0.0741 0.1614  -0.0741 0.1614  ?       ?       2.9175  1.3139 ?       ?      ?              ?         
1 1 1 -11 -13 27 o 9.4484  0.9512 0.9149  0.1631  1.4745  0.2518  0.5106  0.2140  12.029  1.0466 6.8681  1.5886 5.160689       1.902392  
1 1 1 -11 -13 28 o 11.188  0.7676 1.2905  0.1713  1.3022  0.2342  1.2771  0.2511  11.256  1.0404 11.120  1.1289 0.1356020      1.535174  
1 1 1 -11 -13 29 o 14.189  1.0647 0.0000  0.0000  ?       ?       2.0752  0.3022  ?       ?      14.189  1.0647 ?              ?         
1 1 1 -11 -13 30 o 6.1192  1.1105 0.4166  0.1354  0.3966  0.1777  0.4441  0.2090  5.9673  1.4917 6.2711  1.6454 -0.3037896     2.220961  
1 1 1 -11 -13 31 o 6.4067  1.1318 0.4451  0.1428  0.3581  0.1821  0.5841  0.2300  5.6395  1.5619 7.1738  1.6385 -1.534300      2.263618  
1 1 1 -11 -13 33 o 4.5847  1.2396 0.1936  0.1581  0.1555  0.2131  0.2402  0.2357  4.3056  1.6928 4.8637  1.8113 -0.5581312     2.479177  
1 1 1 -11 -13 34 o 5.3514  2.5323 0.0000  0.0000  ?       ?       -0.1789 0.7254  ?       ?      5.3514  2.5323 ?              ?         
1 1 1 -11 -12 1  o 20.900  0.6891 4.3709  0.2878  4.2857  0.3963  4.4659  0.4185  20.685  0.9580 21.115  0.9909 -0.4293861     1.378276  
1 1 1 -11 -12 2  o 76.190  2.8090 59.655  4.0496  58.879  6.9230  60.059  4.9929  75.509  4.5842 76.870  3.2477 -1.360512      5.618032  
1 1 1 -11 -12 3  o 73.280  2.1819 54.373  3.1964  53.370  4.4416  55.450  4.6035  72.588  3.0595 73.973  3.1116 -1.384872      4.363772  
1 1 1 -11 -12 4  o 23.211  1.1166 5.4035  0.5181  5.1892  0.7274  5.6241  0.7382  22.743  1.5992 23.679  1.5588 -0.9356689     2.233188  
1 1 1 -11 -12 5  o 29.305  1.8941 8.6245  1.1101  8.6245  1.1101  ?       ?       29.305  1.8941 ?       ?      ?              ?         
1 1 1 -11 -12 6  o 38.710  1.6671 15.079  1.2905  14.893  1.8080  15.272  1.8427  38.468  2.3500 38.953  2.3653 -0.4849930     3.334268  
1 1 1 -11 -12 7  o 47.982  1.4301 23.082  1.3700  23.947  2.0097  22.331  1.8727  48.815  2.0584 47.148  1.9859 1.667427       2.860254  
1 1 1 -11 -12 8  o 23.048  0.7640 5.3189  0.3522  5.3776  0.5007  5.2614  0.4954  23.174  1.0802 22.922  1.0807 0.2518082      1.528008  
1 1 1 -11 -12 9  o 41.181  1.2358 17.015  1.0176  16.728  1.4202  17.318  1.4586  40.824  1.7394 41.537  1.7558 -0.7122955     2.471540  
1 1 1 -11 -12 10 o 52.521  1.5645 27.759  1.6433  27.587  2.3130  27.935  2.3351  52.357  2.2089 52.685  2.2161 -0.3280869     3.128973  
1 1 1 -11 -12 11 o 81.966  2.4525 68.293  4.0175  66.829  5.5564  69.897  5.8157  81.063  3.4272 82.869  3.5090 -1.806358      4.904995  
1 1 1 -11 -12 12 o 24.245  0.8011 5.8885  0.3884  5.9890  0.5563  5.7930  0.5424  24.447  1.1378 24.044  1.1280 0.4028358      1.602172  
1 1 1 -11 -12 13 o 30.561  0.9598 9.3506  0.5856  9.6872  0.8591  9.0585  0.8003  31.071  1.3825 30.050  1.3316 1.021427       1.919518  
1 1 1 -11 -12 14 o 26.228  1.0227 6.7893  0.5125  6.5240  0.6313  7.3022  0.8778  25.504  1.2377 26.952  1.6284 -1.448746      2.045369  
1 1 1 -11 -12 15 o 50.435  2.1424 25.828  2.1514  24.526  2.8835  27.463  3.2312  49.039  2.9399 51.830  3.1171 -2.790298      4.284808  
1 1 1 -11 -12 16 o 49.006  1.4874 24.227  1.4549  23.183  1.9820  25.445  2.1424  47.874  2.0701 50.137  2.1365 -2.262875      2.974864  
1 1 1 -11 -12 17 o 17.998  0.6797 3.1846  0.2421  2.8180  0.3154  3.7095  0.3775  16.765  0.9408 19.232  0.9814 -2.467735      1.359494  
1 1 1 -11 -12 18 o 25.301  0.8602 6.4280  0.4329  6.5029  0.6486  6.3679  0.5813  25.427  1.2754 25.175  1.1546 0.2523499      1.720396  
1 1 1 -11 -12 19 f 5.0369  1.0238 0.2488  0.1143  0.1344  0.1566  0.3794  0.1673  4.0588  1.4818 6.0150  1.4132 -1.956163      2.047673  
1 1 1 -11 -12 20 o 13.483  0.9287 0.0000  0.0000  ?       ?       1.8255  0.2504  ?       ?      13.483  0.9287 ?              ?         
1 1 1 -11 -12 21 o 15.548  0.9798 0.0000  0.0000  ?       ?       2.4312  0.3047  ?       ?      15.548  0.9798 ?              ?         
1 1 1 -11 -12 22 o 19.014  1.1018 3.8978  0.3778  4.2774  0.4600  3.1110  0.6623  20.597  1.1167 17.431  1.8998 3.166033       2.203654  
1 1 1 -11 -12 23 o 16.508  1.0102 2.7472  0.3335  2.7472  0.3335  ?       ?       16.508  1.0102 ?       ?      ?              ?         
1 1 1 -11 -12 24 o 10.388  2.0943 0.8577  0.4960  2.2348  0.8641  0.1811  0.6057  14.105  3.1443 6.6715  2.7674 7.433097       4.188649  
1 1 1 -11 -12 25 o 10.223  2.9811 0.0000  0.0000  ?       ?       1.1731  0.6468  ?       ?      10.223  2.9811 ?              ?         
1 1 1 -11 -12 26 o 7.2416  1.5187 0.0000  0.0000  ?       ?       0.5602  0.2129  ?       ?      7.2416  1.5187 ?              ?         
1 1 1 -11 -12 27 o 15.905  0.7596 2.4952  0.2377  3.1812  0.3754  2.0361  0.3071  17.675  1.0618 14.135  1.0864 3.540591       1.519122  
1 1 1 -11 -12 28 o 7.4836  1.0341 0.5341  0.1523  0.2378  0.1908  1.0546  0.2529  4.8642  1.6467 10.103  1.2515 -5.238784      2.068262  
1 1 1 -11 -12 29 o 10.957  0.8455 1.2378  0.1837  1.1610  0.2420  1.3425  0.2824  10.578  1.1437 11.336  1.2454 -0.7588015     1.690911  
1 1 1 -11 -12 30 o 3.0369  1.4129 0.0000  0.0000  ?       ?       -0.1612 0.2079  ?       ?      3.0369  1.4129 ?              ?         
1 1 1 -11 -12 31 o 5.2435  1.1408 0.2663  0.1437  0.0901  0.1916  0.4927  0.2172  3.8900  1.5770 6.5970  1.6487 -2.706936      2.281519  
1 1 1 -11 -12 32 o 3.4071  1.5115 -0.0376 0.2060  -0.0376 0.2060  ?       ?       3.4071  1.5115 ?       ?      ?              ?         
1 1 1 -11 -12 33 o 2.9094  1.4062 -0.3357 0.2488  -0.3357 0.2488  ?       ?       2.9094  1.4062 ?       ?      ?              ?         
1 1 1 -11 -11 1  o 62.321  1.8495 39.069  2.3019  37.849  3.1540  40.458  3.3672  61.290  2.5730 63.352  2.6575 -2.061710      3.699023  
1 1 1 -11 -11 2  f 67.505  2.0037 45.955  2.7051  45.715  3.8088  46.199  3.8425  67.328  2.8286 67.681  2.8387 -0.3534851     4.007335  
1 1 1 -11 -11 3  o 35.473  1.0677 12.606  0.7572  12.397  1.0546  12.828  1.0879  35.170  1.4993 35.775  1.5205 -0.6049461     2.135419  
1 1 1 -11 -11 4  o 29.830  0.9220 8.8525  0.5477  8.2846  0.7344  9.5646  0.8224  28.760  1.2767 30.900  1.3306 -2.139902      1.844047  
1 1 1 -11 -11 5  o 45.730  1.3613 20.977  1.2447  20.694  1.7361  21.277  1.7854  45.414  1.9115 46.046  1.9387 -0.6323242     2.722508  
1 1 1 -11 -11 6  o 69.980  2.0744 49.228  2.8973  47.425  3.9481  51.332  4.2651  68.606  2.8774 71.354  2.9887 -2.748505      4.148716  
1 1 1 -11 -11 7  o 38.660  1.1614 14.982  0.8979  15.015  1.2756  14.950  1.2643  38.702  1.6480 38.618  1.6369 0.8369446E-01  2.322771  
1 1 1 -11 -11 8  o 75.792  2.2569 57.990  3.4211  58.035  4.8317  57.945  4.8448  75.822  3.1862 75.762  3.1974 0.6080627E-01  4.513865  
1 1 1 -11 -11 9  o 29.637  1.3643 8.5542  0.7892  9.9961  1.2981  7.7088  0.9940  31.552  2.0571 27.722  1.7927 3.830467       2.728631  
1 1 1 -11 -11 10 o 39.607  1.7236 15.682  1.3594  14.788  1.8217  16.805  2.0420  38.347  2.3753 40.867  2.4983 -2.519306      3.447268  
1 1 1 -11 -11 11 o 39.030  1.1804 15.271  0.9211  14.968  1.2844  15.592  1.3218  38.632  1.6623 39.428  1.6763 -0.7955170     2.360747  
1 1 1 -11 -11 12 o 48.951  1.4637 24.029  1.4308  23.224  1.9589  24.950  2.0950  48.078  2.0372 49.825  2.1024 -1.747036      2.927488  
1 1 1 -11 -11 13 o 8.2272  0.7602 0.6664  0.1237  0.5429  0.1643  0.8279  0.1878  7.3619  1.1158 9.0925  1.0330 -1.730518      1.520498  
1 1 1 -11 -11 14 o 69.373  2.0711 48.765  2.8734  48.352  4.0344  49.190  4.0935  69.078  2.9202 69.668  2.9378 -0.5906982     4.142279  
1 1 1 -11 -11 15 o 43.785  1.3252 19.286  1.1600  19.494  1.6687  19.091  1.6136  44.011  1.8958 43.560  1.8522 0.4507217      2.650422  
1 1 1 -11 -11 16 o 38.817  1.1980 15.156  0.9300  14.938  1.3097  15.378  1.3209  38.535  1.6993 39.099  1.6892 -0.5639763     2.396062  
1 1 1 -11 -11 17 o 40.960  1.7374 17.017  1.4222  16.636  1.9661  17.435  2.0597  40.487  2.4281 41.433  2.4856 -0.9459801     3.474758  
1 1 1 -11 -11 18 o 29.450  0.9648 8.6862  0.5654  9.0444  0.8499  8.4019  0.7573  29.986  1.4171 28.914  1.3095 1.072447       1.929530  
1 1 1 -11 -11 19 o 40.150  1.2403 16.172  0.9912  15.109  1.3253  17.521  1.4932  38.673  1.7135 41.626  1.7936 -2.952545      2.480515  
1 1 1 -11 -11 20 o 18.917  0.7545 3.5957  0.2854  3.5913  0.4065  3.5999  0.4009  18.905  1.0752 18.929  1.0590 -0.2392769E-01 1.509091  
1 1 1 -11 -11 21 o 15.331  0.9584 2.3608  0.2939  2.3608  0.2939  ?       ?       15.331  0.9584 ?       ?      ?              ?         
1 1 1 -11 -11 22 o 9.6395  2.9641 0.0000  0.0000  ?       ?       0.9883  0.6268  ?       ?      9.6395  2.9641 ?              ?         
1 1 1 -11 -11 23 o 8.6893  0.8004 0.7581  0.1376  0.7390  0.1808  0.7844  0.2121  8.5648  1.0557 8.8138  1.2034 -0.2489977     1.600850  
1 1 1 -11 -11 24 o 13.238  1.0578 0.0000  0.0000  ?       ?       1.7681  0.2801  ?       ?      13.238  1.0578 ?              ?         
1 1 1 -11 -11 25 o 6.9707  1.8147 -0.3086 0.2288  1.4377  0.8221  -0.4552 0.2382  11.250  3.3819 2.6918  1.3175 8.557873       3.629466  
1 1 1 -11 -11 26 o 11.138  2.2713 1.1651  0.5167  2.3058  0.9641  0.7055  0.6120  13.970  3.4635 8.3070  2.9392 5.662731       4.542564  
1 1 1 -11 -11 27 o 9.6974  0.8804 0.8761  0.1629  0.6515  0.1987  1.3352  0.2842  7.9760  1.2459 11.419  1.2442 -3.442938      1.760783  
1 1 1 -11 -11 28 o 3.1846  1.4320 -0.0816 0.1910  -0.0816 0.1910  ?       ?       3.1846  1.4320 ?       ?      ?              ?         
1 1 1 -11 -11 30 o 8.3565  1.1145 0.8037  0.1747  0.9794  0.2282  0.5550  0.2716  9.7183  1.1743 6.9946  1.8945 2.723684       2.228922  
1 1 1 -11 -11 31 o 4.0692  1.7653 0.0000  0.0000  ?       ?       0.0144  0.2661  ?       ?      4.0692  1.7653 ?              ?         
1 1 1 -11 -11 32 o 3.3709  1.5599 0.0000  0.0000  ?       ?       -0.1565 0.2491  ?       ?      3.3709  1.5599 ?              ?         
1 1 1 -11 -11 33 o 9.5780  0.9839 0.9840  0.1871  0.8713  0.2471  1.1351  0.2862  8.9519  1.3802 10.204  1.4026 -1.252164      1.967823  
1 1 1 -11 -11 34 o 5.3543  1.7928 0.3364  0.2261  0.3364  0.2261  ?       ?       5.3543  1.7928 ?       ?      ?              ?         
1 1 1 -11 -10 1  o 71.415  2.1156 51.363  3.0196  50.234  4.1775  52.597  4.3695  70.600  2.9586 72.229  3.0248 -1.628387      4.231146  
1 1 1 -11 -10 2  o 39.555  1.1893 15.677  0.9405  15.858  1.3528  15.507  1.3084  39.776  1.7005 39.335  1.6632 0.4413376      2.378630  
1 1 1 -11 -10 3  o 38.149  1.1441 14.574  0.8726  14.304  1.2140  14.862  1.2551  37.784  1.6065 38.514  1.6294 -0.7291565     2.288144  
1 1 1 -11 -10 4  o 37.119  1.3826 13.672  0.9510  13.443  1.1421  14.191  1.7176  36.634  1.5588 37.604  2.2838 -0.9706001     2.765109  
1 1 1 -11 -10 5  o 108.959 3.2414 120.283 7.0606  118.240 9.8131  122.476 10.167  108.013 4.5425 109.904 4.6252 -1.891029      6.482841  
1 1 1 -11 -10 6  o 82.647  2.4462 68.828  4.0435  68.682  5.7037  68.976  5.7331  82.560  3.4542 82.734  3.4648 -0.1742325     4.892495  
1 1 1 -11 -10 7  o 123.071 3.6742 154.083 9.0432  152.935 12.696  155.265 12.884  122.614 5.1771 123.529 5.2151 -0.9151764     7.348483  
1 1 1 -11 -10 8  o 32.929  1.0156 10.859  0.6688  10.712  0.9463  11.005  0.9454  32.707  1.4467 33.151  1.4259 -0.4442291     2.031275  
1 1 1 -11 -10 9  o 60.778  1.8034 37.030  2.1886  35.768  2.9938  38.479  3.2075  59.673  2.5085 61.884  2.5916 -2.210361      3.606757  
1 1 1 -11 -10 10 o 24.432  0.8078 5.9468  0.3934  6.3158  0.5858  5.6438  0.5309  25.118  1.1662 23.745  1.1180 1.372932       1.615501  
1 1 1 -11 -10 11 o 28.594  1.3851 7.9249  0.7715  9.4233  1.2788  7.0674  0.9673  30.640  2.0867 26.547  1.8219 4.093374       2.770153  
1 1 1 -11 -10 12 o 45.097  1.9506 20.462  1.7575  20.896  2.5551  20.073  2.4212  45.545  2.8050 44.650  2.7113 0.8951187      3.901199  
1 1 1 -11 -10 13 o 45.073  1.3619 20.364  1.2267  19.692  1.6932  21.107  1.7796  44.293  1.9114 45.854  1.9405 -1.560558      2.723771  
1 1 1 -11 -10 14 o 18.167  0.7370 3.2955  0.2673  3.4563  0.3923  3.1562  0.3652  18.579  1.0559 17.755  1.0284 0.8242531      1.473942  
1 1 1 -11 -10 15 o 47.536  1.4324 22.533  1.3532  21.140  1.7961  24.364  2.0582  45.858  1.9583 49.214  2.0911 -3.355137      2.864841  
1 1 1 -11 -10 16 o 34.395  1.0762 11.874  0.7402  12.016  1.0592  11.738  1.0347  34.596  1.5308 34.195  1.5130 0.4010201      2.152349  
1 1 1 -11 -10 17 o 35.402  1.1054 12.565  0.7809  12.993  1.1513  12.201  1.0627  35.955  1.6010 34.850  1.5247 1.104855       2.210868  
1 1 1 -11 -10 18 o 16.950  0.8035 2.8968  0.2710  3.1022  0.3743  2.6705  0.3929  17.589  1.0640 16.312  1.2043 1.276192       1.607019  
1 1 1 -11 -10 19 o 23.411  1.0455 5.4733  0.4869  5.9170  0.7364  5.1287  0.6490  24.243  1.5188 22.579  1.4371 1.664583       2.090987  
1 1 1 -11 -10 20 o 41.425  1.2846 17.359  1.0642  17.058  1.4955  17.667  1.5147  41.061  1.8210 41.789  1.8123 -0.7281075     2.569184  
1 1 1 -11 -10 21 f 9.6704  0.8948 0.9543  0.1634  1.2887  0.2406  0.6682  0.2225  11.324  1.0621 8.0167  1.4402 3.307300       1.789521  
1 1 1 -11 -10 22 f 21.489  0.9083 4.6910  0.3873  5.1275  0.5338  4.2058  0.5629  22.566  1.1828 20.412  1.3788 2.153719       1.816600  
1 1 1 -11 -10 23 o 16.589  1.0759 0.0000  0.0000  ?       ?       2.7727  0.3570  ?       ?      16.589  1.0759 ?              ?         
1 1 1 -11 -10 24 o 19.820  1.1582 3.9668  0.4591  3.9668  0.4591  ?       ?       19.820  1.1582 ?       ?      ?              ?         
1 1 1 -11 -10 25 o 28.619  1.0091 8.2422  0.5707  8.8672  0.8902  7.8061  0.7436  29.503  1.5087 27.735  1.3405 1.767933       2.018202  
1 1 1 -11 -10 26 o 18.124  1.1536 0.0000  0.0000  ?       ?       3.3289  0.4181  ?       ?      18.124  1.1536 ?              ?         
1 1 1 -11 -10 27 o 6.8414  2.1258 -0.2063 0.5423  0.5081  0.9351  -0.5684 0.6657  8.4164  3.4592 5.2664  2.4718 3.149963       4.251578  
1 1 1 -11 -10 28 o 6.9185  1.8799 0.0000  0.0000  ?       ?       0.5231  0.2669  ?       ?      6.9185  1.8799 ?              ?         
1 1 1 -11 -10 29 o 3.7021  1.6536 0.0000  0.0000  ?       ?       -0.0767 0.2509  ?       ?      3.7021  1.6536 ?              ?         
1 1 1 -11 -10 30 o 2.8684  1.3758 -0.2901 0.2265  -0.2901 0.2265  ?       ?       2.8684  1.3758 ?       ?      ?              ?         
1 1 1 -11 -10 31 o 4.0409  1.2411 -0.0506 0.1840  -0.1711 0.2306  0.1607  0.3053  3.2003  1.4885 4.8815  1.9865 -1.681212      2.482290  
1 1 1 -11 -10 32 o 10.738  0.9309 1.2262  0.1987  1.2406  0.2680  1.2086  0.2961  10.846  1.2353 10.631  1.3928 0.2151175      1.861704  
1 1 1 -11 -10 33 o 3.7918  1.6850 -0.0365 0.2574  -0.0365 0.2574  ?       ?       3.7918  1.6850 ?       ?      ?              ?         
1 1 1 -11 -10 35 o 4.4983  1.2647 0.0896  0.1786  -0.0904 0.2264  0.3868  0.2908  3.3218  1.5167 5.6749  2.0242 -2.353131      2.529336  
1 1 1 -11 -9  1  o 95.141  3.9904 0.0000  0.0000  ?       ?       91.404  7.5930  ?       ?      95.141  3.9904 ?              ?         
1 1 1 -11 -9  2  o 102.517 3.0431 105.933 6.2259  102.024 8.4752  110.516 9.1760  100.490 4.2169 104.544 4.3886 -4.054459      6.086224  
1 1 1 -11 -9  3  o 41.743  1.2442 17.261  1.0298  16.063  1.3534  18.907  1.5871  40.046  1.6898 43.440  1.8267 -3.394787      2.488455  
1 1 1 -11 -9  4  o 64.063  2.6883 41.217  3.4444  41.217  3.4444  ?       ?       64.063  2.6883 ?       ?      ?              ?         
1 1 1 -11 -9  5  o 135.041 4.0422 185.884 10.915  183.897 15.266  187.963 15.613  134.318 5.6828 135.764 5.7502 -1.445969      8.084464  
1 1 1 -11 -9  6  o 125.333 3.7404 159.267 9.3553  153.314 12.732  166.253 13.793  122.836 5.1823 127.830 5.3950 -4.993721      7.480849  
1 1 1 -11 -9  7  o 44.988  1.3417 20.236  1.2051  19.520  1.6475  21.060  1.7675  44.135  1.8664 45.840  1.9279 -1.705128      2.683323  
1 1 1 -11 -9  8  o 27.823  0.8826 7.7320  0.4904  8.0293  0.7185  7.4726  0.6709  28.323  1.2684 27.324  1.2277 0.9986897      1.765256  
1 1 1 -11 -9  9  o 41.950  1.2587 17.603  1.0548  17.079  1.4504  18.191  1.5369  41.289  1.7563 42.610  1.8034 -1.320534      2.517349  
1 1 1 -11 -9  10 o 54.250  1.6248 29.120  1.7458  26.819  2.2842  32.352  2.7072  51.714  2.2085 56.786  2.3837 -5.071754      3.249554  
1 1 1 -11 -9  11 o 41.019  1.2393 16.702  1.0099  15.596  1.3377  18.168  1.5401  39.457  1.6951 42.581  1.8084 -3.124043      2.478683  
1 1 1 -11 -9  12 o 110.367 3.2937 123.117 7.2436  117.347 9.7524  130.216 10.818  107.541 4.5343 113.194 4.7786 -5.653091      6.587486  
1 1 1 -11 -9  13 o 72.519  2.1552 52.957  3.1240  51.826  4.3275  54.187  4.5145  71.717  3.0171 73.321  3.0786 -1.603851      4.310490  
1 1 1 -11 -9  14 o 55.963  2.3965 31.640  2.6810  30.981  3.7217  32.352  3.8653  55.362  3.3612 56.564  3.4167 -1.202133      4.792913  
1 1 1 -11 -9  15 o 46.225  1.3965 21.424  1.2897  20.767  1.7747  22.159  1.8775  45.478  1.9511 46.973  1.9985 -1.494888      2.792982  
1 1 1 -11 -9  16 o 43.532  1.3284 19.024  1.1556  19.323  1.6744  18.751  1.5968  43.856  1.9090 43.209  1.8477 0.6472664      2.656767  
1 1 1 -11 -9  17 o 26.127  0.9000 6.8314  0.4681  6.9772  0.6995  6.7132  0.6300  26.376  1.3259 25.878  1.2172 0.4976845      1.799941  
1 1 1 -11 -9  18 o 21.965  0.8563 4.7700  0.3698  5.2012  0.5888  4.4890  0.4753  22.768  1.2931 21.161  1.1230 1.607555       1.712626  
1 1 1 -11 -9  19 o 28.821  0.9736 8.3435  0.5606  8.4059  0.8132  8.2871  0.7738  28.920  1.4060 28.721  1.3471 0.1992130      1.947154  
1 1 1 -11 -9  20 o 32.233  1.3933 10.503  0.8978  10.763  1.2933  10.262  1.2473  32.614  1.9827 31.851  1.9580 0.7622814      2.786549  
1 1 1 -11 -9  21 o 12.298  1.0602 1.5188  0.2608  1.5188  0.2608  ?       ?       12.298  1.0602 ?       ?      ?              ?         
1 1 1 -11 -9  22 o 20.295  0.9106 4.1084  0.3562  3.9957  0.4448  4.3098  0.5947  19.931  1.1158 20.659  1.4393 -0.7284794     1.821152  
1 1 1 -11 -9  23 o 15.439  0.7823 2.4080  0.2407  2.5477  0.3339  2.2568  0.3474  15.912  1.0492 14.966  1.1608 0.9463234      1.564654  
1 1 1 -11 -9  24 o 30.104  1.0110 8.9218  0.5953  10.439  0.9727  8.0135  0.7527  32.065  1.5167 28.142  1.3372 3.923710       2.022019  
1 1 1 -11 -9  26 o 14.782  1.1090 2.2111  0.3279  2.2111  0.3279  ?       ?       14.782  1.1090 ?       ?      ?              ?         
1 1 1 -11 -9  28 o 5.0693  1.7618 -1.3417 0.5696  -1.2336 0.9722  -1.3982 0.7030  5.7238  2.7687 4.4147  2.1795 1.309033       3.523643  
1 1 1 -11 -9  31 o 4.5516  1.2030 -0.1059 0.2126  0.4568  0.2768  -0.9165 0.3322  6.3632  1.9723 2.7399  1.3781 3.623301       2.406040  
1 1 1 -11 -9  32 o 2.5654  1.2903 -0.7998 0.2912  -0.7998 0.2912  ?       ?       2.5654  1.2903 ?       ?      ?              ?         
1 1 1 -11 -9  33 o 8.3281  1.8958 0.0000  0.0000  ?       ?       0.8130  0.3088  ?       ?      8.3281  1.8958 ?              ?         
1 1 1 -11 -9  34 o 5.3245  1.1611 -0.0511 0.2111  -0.7772 0.2887  0.7828  0.3094  2.5538  1.2846 8.0952  1.9346 -5.541383      2.322241  
1 1 1 -11 -9  35 o 7.4202  2.0297 0.0000  0.0000  ?       ?       0.6935  0.3098  ?       ?      7.4202  2.0297 ?              ?         
1 1 1 -11 -8  1  o 48.947  2.0588 0.0000  0.0000  ?       ?       24.019  2.0154  ?       ?      48.947  2.0588 ?              ?         
1 1 1 -11 -8  2  o 68.659  2.8793 47.461  3.9450  45.688  5.3675  49.545  5.8177  67.282  3.9889 70.037  4.1533 -2.754936      5.758580  
1 1 1 -11 -8  3  o 71.225  2.9894 51.144  4.2523  49.537  5.8282  52.974  6.2179  70.042  4.1605 72.408  4.2937 -2.366302      5.978764  
1 1 1 -11 -8  4  o 100.711 3.7151 100.604 6.8366  97.292  8.0960  108.835 12.763  98.178  4.1231 103.243 6.1812 -5.065437      7.430163  
1 1 1 -11 -8  5  o 111.903 3.3265 126.243 7.4223  120.799 10.036  132.814 11.027  109.283 4.5919 114.524 4.8142 -5.241455      6.652998  
1 1 1 -11 -8  6  o 65.734  1.9469 43.215  2.5516  41.329  3.4490  45.496  3.7925  64.162  2.6877 67.306  2.8174 -3.144081      3.893743  
1 1 1 -11 -8  7  o 28.195  0.8973 7.8810  0.5034  7.2157  0.6717  8.7333  0.7603  26.851  1.2508 29.539  1.2869 -2.688261      1.794585  
1 1 1 -11 -8  8  o 31.587  0.9834 9.9504  0.6197  9.4856  0.8404  10.504  0.9173  30.783  1.3651 32.392  1.4160 -1.609339      1.966854  
1 1 1 -11 -8  9  o 102.973 3.0608 106.660 6.2802  101.553 8.4538  112.950 9.3816  100.264 4.2158 105.683 4.4386 -5.418938      6.121578  
1 1 1 -11 -8  10 f 101.191 3.0049 103.367 6.0755  100.742 8.3738  106.285 8.8284  99.850  4.1932 102.532 4.3052 -2.681526      6.009766  
1 1 1 -11 -8  11 o 65.889  1.9547 43.605  2.5756  43.177  3.6124  44.048  3.6733  65.561  2.7550 66.217  2.7737 -0.6557465     3.909379  
1 1 1 -11 -8  12 o 39.085  1.1918 15.299  0.9316  15.081  1.3082  15.523  1.3269  38.803  1.6857 39.367  1.6853 -0.5644836     2.383626  
1 1 1 -11 -8  13 o 86.131  2.5546 74.471  4.3859  71.081  5.9183  78.601  6.5322  83.983  3.5235 88.278  3.6998 -4.295464      5.109168  
1 1 1 -11 -8  14 o 95.219  2.8402 91.349  5.3881  86.910  7.2477  96.835  8.0561  92.677  3.9102 97.762  4.1203 -5.085548      5.680337  
1 1 1 -11 -8  15 o 72.759  3.1053 53.866  4.5173  54.555  6.4841  53.216  6.2970  73.200  4.4291 72.318  4.3537 0.8823242      6.210569  
1 1 1 -11 -8  16 f 41.388  1.8674 17.254  1.5453  16.692  2.1711  17.830  2.2001  40.703  2.6670 42.073  2.6146 -1.370201      3.734831  
1 1 1 -11 -8  17 o 44.772  1.3675 20.125  1.2239  19.600  1.6983  20.693  1.7654  44.166  1.9226 45.378  1.9452 -1.212292      2.735008  
1 1 1 -11 -8  18 o 77.666  2.3348 61.448  3.6266  61.083  5.1069  61.820  5.1508  77.434  3.2976 77.897  3.3062 -0.4625854     4.669570  
1 1 1 -11 -8  19 o 44.955  1.6849 19.849  1.3818  21.928  2.6003  19.030  1.6311  46.448  2.7991 43.463  1.8764 2.984352       3.369886  
1 1 1 -11 -8  20 o 32.351  1.0675 10.526  0.6894  10.613  1.0072  10.449  0.9458  32.471  1.5509 32.231  1.4672 0.2403717      2.134923  
1 1 1 -11 -8  21 o 10.965  1.0309 1.2046  0.2227  1.1763  0.2895  1.2457  0.3487  10.814  1.3384 11.116  1.5684 -0.3022766     2.061841  
1 1 1 -11 -8  22 f 16.445  0.9136 2.7261  0.2971  2.7429  0.3926  2.7035  0.4545  16.513  1.1888 16.377  1.3875 0.1363640      1.827145  
1 1 1 -11 -8  23 o 28.333  1.3500 0.0000  0.0000  ?       ?       8.0986  0.7650  ?       ?      28.333  1.3500 ?              ?         
1 1 1 -11 -8  24 o 9.2536  1.6604 0.0000  0.0000  ?       ?       0.8972  0.2961  ?       ?      9.2536  1.6604 ?              ?         
1 1 1 -11 -8  25 o 13.260  1.2359 1.7784  0.3277  1.7784  0.3277  ?       ?       13.260  1.2359 ?       ?      ?              ?         
1 1 1 -11 -8  26 o 25.233  0.9322 6.4632  0.4701  6.1703  0.6621  6.7610  0.6676  24.649  1.3431 25.816  1.2930 -1.167431      1.864388  
1 1 1 -11 -8  27 o 14.451  1.2059 0.0000  0.0000  ?       ?       2.1211  0.3485  ?       ?      14.451  1.2059 ?              ?         
1 1 1 -11 -8  28 o 7.3756  3.3705 -0.3366 1.1206  -0.3366 1.1206  ?       ?       7.3756  3.3705 ?       ?      ?              ?         
1 1 1 -11 -8  29 f 11.770  1.1428 1.4828  0.2455  2.1684  0.3602  0.8879  0.3356  14.542  1.2385 8.9981  1.9211 5.544363       2.285697  
1 1 1 -11 -8  30 o 5.0191  1.3239 0.1672  0.2046  0.4163  0.2720  -0.1575 0.3106  6.1473  1.9633 3.8909  1.7765 2.256401       2.647732  
1 1 1 -11 -8  31 o 4.3730  1.8334 0.0734  0.2703  0.0734  0.2703  ?       ?       4.3730  1.8334 ?       ?      ?              ?         
1 1 1 -11 -8  32 o 13.583  1.0665 2.0329  0.2809  2.4239  0.3838  1.5821  0.4121  15.168  1.2652 11.999  1.7172 3.168120       2.132961  
1 1 1 -11 -8  33 o 7.4940  2.1180 0.0000  0.0000  ?       ?       0.6805  0.3315  ?       ?      7.4940  2.1180 ?              ?         
1 1 1 -11 -8  34 f 4.0667  1.2193 -0.1797 0.2222  0.3063  0.2838  -0.9499 0.3573  5.3228  1.9867 2.8107  1.4143 2.512034       2.438698  
1 1 1 -11 -8  35 o 17.366  1.3411 0.0000  0.0000  ?       ?       3.2979  0.4658  ?       ?      17.366  1.3411 ?              ?         
1 1 1 -11 -7  1  o 56.717  1.6816 32.237  1.9065  31.482  2.6420  33.058  2.7537  56.025  2.3579 57.408  2.3983 -1.383072      3.363292  
1 1 1 -11 -7  2  f 81.903  2.4216 67.133  3.9500  63.851  5.3022  71.227  5.9213  79.679  3.3272 84.127  3.5193 -4.447990      4.843132  
1 1 1 -11 -7  3  o 31.029  0.9588 9.4514  0.5874  8.5491  0.7601  10.789  0.9255  29.226  1.3003 32.831  1.4095 -3.604120      1.917697  
1 1 1 -11 -7  4  o 13.007  0.6135 1.6927  0.1595  1.7075  0.2229  1.6772  0.2284  13.065  0.8530 12.948  0.8819 0.1165667      1.226950  
1 1 1 -11 -7  5  o 113.161 4.7983 130.518 10.833  136.508 16.007  125.455 14.716  115.496 6.9295 110.826 6.6392 4.670738       9.596681  
1 1 1 -11 -7  6  o 95.441  4.0216 92.147  7.6519  88.101  10.335  97.056  11.384  93.168  5.5464 97.714  5.8250 -4.546440      8.043234  
1 1 1 -11 -7  7  o 65.808  1.9520 43.388  2.5656  42.014  3.5166  44.950  3.7513  64.701  2.7176 66.916  2.8030 -2.214806      3.904084  
1 1 1 -11 -7  8  o 44.935  1.3441 20.196  1.2063  20.813  1.7617  19.652  1.6553  45.579  1.9326 44.291  1.8687 1.287766       2.688290  
1 1 1 -11 -7  9  o 49.340  1.4767 24.384  1.4566  23.890  2.0244  24.914  2.0974  48.822  2.0732 49.857  2.1035 -1.034687      2.953425  
1 1 1 -11 -7  10 o 82.744  2.4568 68.622  4.0531  65.478  5.4766  72.429  6.0267  80.670  3.3945 84.819  3.5527 -4.148956      4.913647  
1 1 1 -11 -7  11 o 20.209  0.8024 4.0199  0.3213  3.6104  0.4206  4.5935  0.4978  18.995  1.1071 21.424  1.1617 -2.429810      1.604744  
1 1 1 -11 -7  12 o 38.114  1.1707 14.516  0.8909  13.998  1.2172  15.114  1.3075  37.384  1.6280 38.844  1.6830 -1.460014      2.341496  
1 1 1 -11 -7  13 o 47.346  1.4247 22.469  1.3490  22.535  1.9175  22.405  1.8982  47.414  2.0221 47.278  2.0075 0.1353989      2.849362  
1 1 1 -11 -7  14 o 27.678  0.9411 7.6151  0.5191  6.9952  0.6998  8.3735  0.7741  26.435  1.3236 28.921  1.3383 -2.486927      1.882273  
1 1 1 -11 -7  15 o 46.259  1.4055 21.460  1.3002  21.122  1.8240  21.808  1.8539  45.890  1.9874 46.629  1.9879 -0.7389565     2.810956  
1 1 1 -11 -7  16 o 12.069  1.3457 0.0000  0.0000  ?       ?       1.4590  0.3248  ?       ?      12.069  1.3457 ?              ?         
1 1 1 -11 -7  17 o 53.358  2.3204 28.316  2.4486  25.704  3.1860  32.086  3.8274  50.426  3.1591 56.291  3.3997 -5.865086      4.640872  
1 1 1 -11 -7  18 o 64.198  1.9282 41.539  2.4712  39.966  3.3732  43.361  3.6304  62.901  2.6814 65.495  2.7715 -2.594437      3.856322  
1 1 1 -11 -7  19 o 40.197  1.7555 0.0000  0.0000  ?       ?       16.248  1.4113  ?       ?      40.197  1.7555 ?              ?         
1 1 1 -11 -7  20 o 26.680  0.9352 7.1455  0.4986  7.1973  0.7218  7.0982  0.6894  26.770  1.3482 26.590  1.2964 0.1806622      1.870367  
1 1 1 -11 -7  21 o 29.725  1.0356 8.8985  0.6148  8.7394  0.8890  9.0443  0.8512  29.464  1.5086 29.985  1.4193 -0.5210590     2.071288  
1 1 1 -11 -7  22 o 25.912  1.1881 6.3040  0.5811  5.4434  0.6963  8.2776  1.0545  23.234  1.4985 28.590  1.8441 -5.356308      2.376180  
1 1 1 -11 -7  23 o 14.030  0.8908 1.9322  0.2467  1.6134  0.3211  2.3910  0.3853  12.654  1.2690 15.406  1.2504 -2.751971      1.781528  
1 1 1 -11 -7  24 o 14.684  1.1464 2.1729  0.3367  2.1729  0.3367  ?       ?       14.684  1.1464 ?       ?      ?              ?         
1 1 1 -11 -7  25 f 13.445  0.9201 1.7726  0.2426  1.5593  0.3084  2.1190  0.3930  12.423  1.2414 14.467  1.3584 -2.044006      1.840222  
1 1 1 -11 -7  26 o 18.412  1.2716 0.0000  0.0000  ?       ?       3.4335  0.4683  ?       ?      18.412  1.2716 ?              ?         
1 1 1 -11 -7  27 o 10.052  1.3905 1.0298  0.2796  1.0298  0.2796  ?       ?       10.052  1.3905 ?       ?      ?              ?         
1 1 1 -11 -7  28 o 3.9465  1.2179 -0.1597 0.2081  0.1407  0.2623  -0.6703 0.3419  4.7235  1.8714 3.1694  1.5593 1.554161       2.435849  
1 1 1 -11 -7  29 o 8.6568  2.2847 -0.2459 0.6078  2.0783  1.1085  -1.2449 0.7268  12.639  3.9532 4.6749  2.2914 7.963843       4.569328  
1 1 1 -11 -7  30 o 4.7745  1.3614 0.1118  0.2132  0.2818  0.2821  -0.1149 0.3257  5.4280  1.9879 4.1210  1.8607 1.306982       2.722862  
1 1 1 -11 -7  31 o 7.4868  1.3440 0.5500  0.2220  0.1877  0.2828  1.1319  0.3585  4.9280  1.9463 10.046  1.8539 -5.117519      2.687923  
1 1 1 -11 -7  32 o 8.4675  2.1119 0.0000  0.0000  ?       ?       0.8521  0.3568  ?       ?      8.4675  2.1119 ?              ?         
1 1 1 -11 -7  33 o 6.3303  1.4947 0.4547  0.2347  0.6549  0.3280  0.2446  0.3360  7.3622  2.1154 5.2984  2.1123 2.063798       2.989375  
1 1 1 -11 -7  34 o 6.6101  1.8469 0.4865  0.2979  0.4492  0.3259  0.6758  0.7343  6.0933  2.1461 7.1269  3.0064 -1.033634      3.693810  
1 1 1 -11 -6  1  o 134.623 4.0142 182.326 10.731  170.874 14.194  197.608 16.396  129.806 5.4672 139.440 5.8791 -9.633820      8.028386  
1 1 1 -11 -6  2  o 43.734  1.3104 18.876  1.1340  17.357  1.4789  21.044  1.7668  41.632  1.7762 45.836  1.9273 -4.203873      2.620895  
1 1 1 -11 -6  3  o 81.815  2.4225 67.241  3.9624  66.292  5.5119  68.255  5.7002  81.221  3.3931 82.408  3.4585 -1.186272      4.845049  
1 1 1 -11 -6  4  o 43.788  1.3129 19.071  1.1442  17.950  1.5297  20.495  1.7240  42.338  1.8065 45.237  1.9056 -2.898777      2.625739  
1 1 1 -11 -6  5  o 28.531  0.9143 8.1473  0.5215  8.0743  0.7455  8.2174  0.7299  28.405  1.3122 28.656  1.2736 -0.2512283     1.828626  
1 1 1 -11 -6  6  f 67.805  2.0039 46.106  2.7165  46.827  3.9071  45.431  3.7794  68.316  2.8596 67.294  2.8081 1.022125       4.007849  
1 1 1 -11 -6  7  o 97.519  4.1050 96.374  8.0018  94.555  11.093  98.347  11.553  96.574  5.7434 98.463  5.8668 -1.888268      8.210093  
1 1 1 -11 -6  8  o 20.019  0.9525 3.8916  0.3736  3.4579  0.4738  4.6043  0.6073  18.589  1.2745 21.448  1.4158 -2.859516      1.904976  
1 1 1 -11 -6  9  o 102.232 3.0324 104.817 6.1732  99.517  8.2790  111.454 9.2644  99.361  4.1661 105.102 4.4073 -5.740761      6.064713  
1 1 1 -11 -6  10 o 43.474  1.3179 18.930  1.1458  18.799  1.6102  19.065  1.6309  43.321  1.8584 43.627  1.8692 -0.3059273     2.635833  
1 1 1 -11 -6  11 o 103.302 3.0670 107.665 6.3326  105.331 8.7703  110.207 9.1534  102.144 4.2931 104.461 4.3812 -2.316757      6.133991  
1 1 1 -11 -6  12 o 38.087  1.1773 14.489  0.8952  13.895  1.2223  15.176  1.3148  37.248  1.6408 38.926  1.6888 -1.677311      2.354624  
1 1 1 -11 -6  13 o 99.471  2.9562 99.346  5.8529  94.047  7.8287  106.060 8.8129  96.513  4.0558 102.430 4.3019 -5.917206      5.912357  
1 1 1 -11 -6  14 o 43.410  1.3367 18.850  1.1594  18.075  1.5982  19.712  1.6846  42.470  1.8815 44.351  1.8992 -1.880287      2.673427  
1 1 1 -11 -6  15 o 41.673  1.2834 17.377  1.0683  17.864  1.5576  16.945  1.4681  42.222  1.8445 41.124  1.7849 1.097282       2.566740  
1 1 1 -11 -6  16 o 57.882  1.7379 33.638  2.0109  32.790  2.7905  34.554  2.9004  57.126  2.4424 58.639  2.4732 -1.512413      3.475877  
1 1 1 -11 -6  17 o 54.744  1.6527 30.060  1.8067  28.925  2.4736  31.359  2.6453  53.642  2.3057 55.846  2.3684 -2.204018      3.305351  
1 1 1 -11 -6  18 o 76.513  3.2950 59.993  5.0397  58.686  6.9948  61.404  7.2675  75.662  4.6224 77.364  4.6969 -1.702049      6.589974  
1 1 1 -11 -6  19 o 43.996  1.7733 17.941  1.2982  22.566  2.8931  16.775  1.4527  47.141  3.0686 40.852  1.7780 6.288723       3.546520  
1 1 1 -11 -6  20 o 49.814  1.5215 24.944  1.5102  26.222  2.2548  23.904  2.0337  50.953  2.2126 48.675  2.0890 2.277855       3.042973  
1 1 1 -11 -6  21 o 45.400  1.4303 20.836  1.2966  20.931  1.8900  20.753  1.7821  45.484  2.0777 45.317  1.9662 0.1666451      2.860554  
1 1 1 -11 -6  22 o 29.482  1.4299 0.0000  0.0000  ?       ?       8.7520  0.8431  ?       ?      29.482  1.4299 ?              ?         
1 1 1 -11 -6  23 o 11.665  1.1925 1.3952  0.2735  1.4966  0.3639  1.2634  0.4147  12.174  1.4945 11.156  1.8587 1.018148       2.384959  
1 1 1 -11 -6  24 o 10.168  1.8220 0.0000  0.0000  ?       ?       1.0826  0.3571  ?       ?      10.168  1.8220 ?              ?         
1 1 1 -11 -6  25 o 28.072  1.3899 0.0000  0.0000  ?       ?       7.9811  0.7803  ?       ?      28.072  1.3899 ?              ?         
1 1 1 -11 -6  26 o 5.3164  1.3847 0.0735  0.2207  -0.2312 0.2878  0.5085  0.3439  3.6241  1.6770 7.0086  2.2039 -3.384520      2.769397  
1 1 1 -11 -6  27 o 13.802  1.3062 1.9365  0.3606  1.9365  0.3606  ?       ?       13.802  1.3062 ?       ?      ?              ?         
1 1 1 -11 -6  28 o 7.0091  1.4321 0.4482  0.2250  0.1884  0.2857  0.8719  0.3649  5.0892  1.9690 8.9290  2.0801 -3.839780      2.864246  
1 1 1 -11 -6  29 o 3.7851  1.8041 0.0000  0.0000  ?       ?       -0.4310 0.3743  ?       ?      3.7851  1.8041 ?              ?         
1 1 1 -11 -6  30 o 11.806  3.1515 0.0000  0.0000  ?       ?       1.7572  0.7583  ?       ?      11.806  3.1515 ?              ?         
1 1 1 -11 -6  31 o 8.6459  1.7785 0.8403  0.2970  0.8403  0.2970  ?       ?       8.6459  1.7785 ?       ?      ?              ?         
1 1 1 -11 -6  32 o 3.4598  1.1676 -0.3485 0.2254  -0.2219 0.2898  -0.5420 0.3584  3.5292  1.6518 3.3905  1.6507 0.1386828      2.335246  
1 1 1 -11 -6  33 o 3.5608  1.2101 -0.5608 0.2721  -0.1566 0.3406  -1.2739 0.4524  4.0142  1.8443 3.1073  1.5671 0.9068668      2.420213  
1 1 1 -11 -6  34 o 11.867  1.5294 0.3091  0.3040  -0.1792 0.3191  5.1166  1.0012  3.7678  1.7519 19.966  2.5073 -16.19835      3.058726  
1 1 1 -11 -5  1  o 94.265  3.9654 89.456  7.4434  84.874  9.9799  95.201  11.174  91.592  5.4480 96.938  5.7635 -5.345398      7.930874  
1 1 1 -11 -5  2  o 21.082  1.7229 4.4494  0.7264  4.4494  0.7264  ?       ?       21.082  1.7229 ?       ?      ?              ?         
1 1 1 -11 -5  3  o 57.527  2.1290 31.781  2.1825  30.200  2.5317  36.354  4.3066  54.901  2.3057 60.153  3.5798 -5.251255      4.258034  
1 1 1 -11 -5  4  o 133.003 3.9496 178.755 10.500  175.020 14.549  182.816 15.169  131.568 5.5290 134.437 5.6417 -2.868164      7.899292  
1 1 1 -11 -5  5  o 110.708 3.2773 123.226 7.2433  119.043 9.8918  128.062 10.636  108.702 4.5500 112.713 4.7181 -4.011475      6.554586  
1 1 1 -11 -5  6  f 170.718 5.1040 296.850 17.422  292.636 24.296  301.311 24.996  169.494 7.1673 171.943 7.2687 -2.449081      10.20807  
1 1 1 -11 -5  7  o 85.752  2.5394 73.797  4.3513  71.929  6.0034  75.864  6.3156  84.615  3.5475 86.888  3.6343 -2.273369      5.078702  
1 1 1 -11 -5  8  o 84.735  2.5075 72.050  4.2453  70.163  5.8494  74.150  6.1711  83.570  3.4997 85.901  3.5920 -2.330566      5.015012  
1 1 1 -11 -5  9  o 95.237  4.0098 91.656  7.6241  88.585  10.416  95.201  11.190  93.544  5.5672 96.930  5.7723 -3.385826      8.019511  
1 1 1 -11 -5  10 o 160.754 4.8128 262.275 15.413  249.665 20.728  277.871 23.052  156.538 6.6209 164.971 6.9867 -8.432755      9.625528  
1 1 1 -11 -5  11 o 108.114 3.2146 118.008 6.9502  116.736 9.7480  119.324 9.9121  107.525 4.5329 108.704 4.5592 -1.179077      6.429160  
1 1 1 -11 -5  12 o 36.741  1.1575 13.517  0.8501  13.552  1.2222  13.484  1.1833  36.787  1.6612 36.696  1.6123 0.9070206E-01  2.314940  
1 1 1 -11 -5  13 o 38.571  1.2009 14.835  0.9237  14.096  1.2492  15.726  1.3720  37.517  1.6648 39.624  1.7313 -2.107342      2.401832  
1 1 1 -11 -5  14 o 111.679 3.3283 126.185 7.4261  122.840 10.221  129.926 10.808  110.133 4.6401 113.224 4.7729 -3.090324      6.656639  
1 1 1 -11 -5  15 o 80.460  2.3910 64.757  3.8287  61.267  5.1177  69.193  5.7700  78.029  3.2794 82.891  3.4805 -4.861336      4.782033  
1 1 1 -11 -5  16 o 42.622  1.3168 18.146  1.1192  19.005  1.6604  17.430  1.5152  43.542  1.9066 41.703  1.8166 1.839024       2.633534  
1 1 1 -11 -5  17 o 42.395  1.3201 17.866  1.1129  16.580  1.4802  19.539  1.6879  40.658  1.8203 44.132  1.9124 -3.473202      2.640205  
1 1 1 -11 -5  18 o 31.393  1.0656 9.8381  0.6666  10.344  0.9944  9.4250  0.8984  32.121  1.5479 30.665  1.4649 1.456362       2.131165  
1 1 1 -11 -5  19 o 38.462  1.8429 14.279  1.3852  11.803  1.7499  18.435  2.2671  34.199  2.5584 42.725  2.6531 -8.526306      3.685702  
1 1 1 -11 -5  20 o 32.580  1.0911 10.598  0.7075  11.277  1.0657  10.063  0.9460  33.502  1.5905 31.657  1.4942 1.845436       2.182287  
1 1 1 -11 -5  21 o 11.629  1.2669 1.4909  0.2666  1.8709  0.3507  0.9709  0.4103  13.650  1.2848 9.6084  2.1840 4.041699       2.533896  
1 1 1 -11 -5  22 o 42.435  1.3505 18.131  1.1435  17.008  1.5542  19.456  1.6884  41.013  1.8948 43.857  1.9248 -2.844410      2.700955  
1 1 1 -11 -5  23 o 22.151  1.1122 4.7740  0.4673  4.4180  0.5671  5.5265  0.8245  20.941  1.3540 23.361  1.7647 -2.419991      2.224339  
1 1 1 -11 -5  24 o 37.247  1.4322 14.124  1.0200  14.240  1.7160  14.060  1.2684  37.258  2.3029 37.235  1.7032 0.2243805E-01  2.864345  
1 1 1 -11 -5  25 o 14.047  1.5757 0.0000  0.0000  ?       ?       2.0054  0.4427  ?       ?      14.047  1.5757 ?              ?         
1 1 1 -11 -5  26 o 10.871  1.3207 1.3617  0.2632  2.1036  0.3648  0.5568  0.3800  14.413  1.2656 7.3290  2.3184 7.083847       2.641313  
1 1 1 -11 -5  27 o 16.479  1.2882 2.7584  0.4246  2.7584  0.4246  ?       ?       16.479  1.2882 ?       ?      ?              ?         
1 1 1 -11 -5  28 o 23.081  0.9938 5.4616  0.4581  5.3015  0.6596  5.6108  0.6366  22.736  1.4506 23.426  1.3587 -0.6898479     1.987567  
1 1 1 -11 -5  29 o 23.060  1.0068 5.4869  0.4634  5.5515  0.6788  5.4305  0.6342  23.166  1.4650 22.954  1.3815 0.2115135      2.013673  
1 1 1 -11 -5  30 o 20.181  2.0794 4.3324  0.7364  5.8282  1.5127  3.8677  0.8431  21.626  3.4975 18.735  2.2500 2.890671       4.158728  
1 1 1 -11 -5  31 o 6.3108  1.5581 0.3663  0.2524  0.1351  0.3260  0.7119  0.3986  4.9076  2.0328 7.7139  2.3620 -2.806298      3.116262  
1 1 1 -11 -5  32 o 4.0278  1.8749 0.0000  0.0000  ?       ?       -0.2352 0.3667  ?       ?      4.0278  1.8749 ?              ?         
1 1 1 -11 -5  33 o 4.3872  1.4218 -0.4455 0.2813  -0.8285 0.3490  0.2650  0.4753  2.9270  1.4603 5.8474  2.4401 -2.920390      2.843698  
1 1 1 -11 -5  34 o 10.717  1.6971 1.2917  0.3638  1.2917  0.3638  ?       ?       10.717  1.6971 ?       ?      ?              ?         
1 1 1 -11 -5  35 o 5.9537  2.3309 0.0000  0.0000  ?       ?       0.4218  0.4029  ?       ?      5.9537  2.3309 ?              ?         
1 1 1 -11 -4  1  o 47.090  1.4045 22.112  1.3186  21.102  1.7810  23.339  1.9615  45.906  1.9398 48.275  2.0316 -2.368893      2.808948  
1 1 1 -11 -4  2  o 70.214  2.5495 49.313  3.3591  48.937  4.0878  50.093  5.8944  69.856  2.9259 70.572  4.1761 -0.7164383     5.099088  
1 1 1 -11 -4  3  o 109.065 6.4985 120.534 14.175  120.534 14.175  ?       ?       109.065 6.4985 ?       ?      ?              ?         
1 1 1 -11 -4  4  o 74.309  2.6770 56.114  3.8231  53.006  6.2582  57.964  4.8290  72.600  4.3101 76.017  3.1762 -3.417755      5.354003  
1 1 1 -11 -4  5  o 227.988 6.8781 534.609 31.358  528.564 43.905  540.904 44.803  226.701 9.6835 229.275 9.7705 -2.573868      13.75621  
1 1 1 -11 -4  6  o 158.794 4.7359 255.236 15.021  247.603 20.619  263.869 21.928  156.301 6.5959 161.286 6.7977 -4.985306      9.471806  
1 1 1 -11 -4  7  f 154.882 4.6083 243.188 14.274  241.671 20.062  244.743 20.313  154.399 6.4970 155.364 6.5372 -0.9651031     9.216613  
1 1 1 -11 -4  9  o 68.349  2.0294 46.689  2.7666  44.742  3.7489  49.018  4.0996  66.794  2.8063 69.903  2.9323 -3.109650      4.058804  
1 1 1 -11 -4  10 o 49.525  2.0921 23.999  2.0317  21.735  2.5841  27.665  3.2876  46.552  2.7755 52.499  3.1312 -5.946758      4.184237  
1 1 1 -11 -4  11 o 77.772  2.3083 60.640  3.5854  58.728  4.9143  62.817  5.2426  76.468  3.2133 79.075  3.3149 -2.606194      4.616698  
1 1 1 -11 -4  12 o 36.913  1.1687 13.640  0.8627  13.316  1.2107  13.975  1.2296  36.468  1.6599 37.359  1.6456 -0.8906822     2.337385  
1 1 1 -11 -4  13 o 53.173  1.6038 28.191  1.6992  26.609  2.2860  30.144  2.5402  51.518  2.2187 54.828  2.3165 -3.309574      3.207618  
1 1 1 -11 -4  14 o 103.299 3.0700 107.750 6.3392  105.611 8.7937  110.064 9.1467  102.242 4.3004 104.355 4.3825 -2.112770      6.140007  
1 1 1 -11 -4  15 o 22.544  1.3481 5.0880  0.6078  5.0880  0.6078  ?       ?       22.544  1.3481 ?       ?      ?              ?         
1 1 1 -11 -4  16 o 14.244  1.5382 0.0000  0.0000  ?       ?       2.0318  0.4382  ?       ?      14.244  1.5382 ?              ?         
1 1 1 -11 -4  17 o 103.192 3.0868 108.011 6.3669  105.816 8.8220  110.397 9.1980  102.114 4.3197 104.269 4.4107 -2.154709      6.173633  
1 1 1 -11 -4  18 o 34.236  1.1400 11.533  0.7691  12.998  1.2200  10.567  0.9907  36.001  1.6944 32.470  1.5256 3.531483       2.280051  
1 1 1 -11 -4  19 o 28.997  1.7385 8.6387  0.9872  7.3466  1.4805  9.6734  1.3247  26.979  2.7437 31.015  2.1357 -4.035393      3.476909  
1 1 1 -11 -4  20 o 23.633  1.0076 5.5315  0.4731  4.9126  0.6281  6.3433  0.7193  22.125  1.4193 25.141  1.4306 -3.015453      2.015240  
1 1 1 -11 -4  21 o 55.194  1.6907 30.800  1.8639  29.646  2.5577  32.107  2.7220  54.103  2.3637 56.286  2.4180 -2.183796      3.381391  
1 1 1 -11 -4  23 o 29.921  1.0600 8.9413  0.6311  8.1322  0.8426  9.9749  0.9524  28.397  1.4836 31.445  1.5144 -3.047583      2.120025  
1 1 1 -11 -4  24 o 11.900  1.4398 1.3794  0.3155  1.2223  0.3789  1.7346  0.5697  10.977  1.7257 12.823  2.3052 -1.845586      2.879520  
1 1 1 -11 -4  25 o 20.674  1.3288 0.0000  0.0000  ?       ?       4.3228  0.5494  ?       ?      20.674  1.3288 ?              ?         
1 1 1 -11 -4  26 o 7.6492  2.0837 0.6244  0.3273  0.6244  0.3273  ?       ?       7.6492  2.0837 ?       ?      ?              ?         
1 1 1 -11 -4  27 o 28.341  1.0589 8.1931  0.5986  8.2436  0.8802  8.1497  0.8166  28.402  1.5495 28.280  1.4437 0.1221485      2.117883  
1 1 1 -11 -4  28 o 19.810  0.9718 3.9622  0.3824  4.4593  0.5832  3.5871  0.5066  20.879  1.3965 18.740  1.3517 2.139570       1.943520  
1 1 1 -11 -4  29 o 18.178  1.0292 3.3360  0.3684  4.2917  0.5667  2.6370  0.4847  20.406  1.3886 15.949  1.5196 4.457336       2.058487  
1 1 1 -11 -4  30 o 19.273  2.2515 4.2198  0.7698  5.0973  1.4530  3.8774  0.9076  19.884  3.7899 18.662  2.4318 1.221958       4.502992  
1 1 1 -11 -4  31 o 6.7206  1.5024 0.5006  0.2684  0.8337  0.3452  -0.0081 0.4266  8.4762  2.0549 4.9649  2.1923 3.511272       3.004820  
1 1 1 -11 -4  32 o 6.1153  1.6207 0.3388  0.2726  0.1529  0.3561  0.6021  0.4238  5.0951  2.1182 7.1356  2.4535 -2.040592      3.241374  
1 1 1 -11 -4  33 o 5.0546  1.5172 0.1262  0.2658  0.0821  0.3572  0.1809  0.3979  4.8001  2.0632 5.3092  2.2251 -0.5091605     3.034445  
1 1 1 -11 -4  34 o 6.8325  1.7056 0.5742  0.3120  0.8157  0.4166  0.2659  0.4707  7.9324  2.4121 5.7326  2.4121 2.199756       3.411230  
1 1 1 -11 -4  35 o 3.2095  1.1299 -0.8319 0.2875  -0.8565 0.4040  -0.8067 0.4094  3.1670  1.5788 3.2520  1.6167 -0.8499575E-01 2.259767  
1 1 1 -11 -3  1  o 84.537  2.4981 71.206  4.1997  67.165  5.5922  76.433  6.3601  81.816  3.4175 87.258  3.6444 -5.442268      4.996106  
1 1 1 -11 -3  2  o 173.059 5.1561 303.475 17.833  296.734 24.660  310.866 25.820  171.074 7.2073 175.044 7.3753 -3.969482      10.31211  
1 1 1 -11 -3  3  o 74.152  2.6995 54.530  3.7141  53.453  4.4619  56.959  6.7020  73.024  3.0551 75.280  4.4514 -2.255653      5.398900  
1 1 1 -11 -3  4  o 199.052 8.5706 410.792 34.112  416.543 48.875  405.329 47.633  200.366 12.196 197.739 12.044 2.626816       17.14115  
1 1 1 -11 -3  5  o 48.649  2.0829 23.650  2.0214  24.631  2.9891  22.824  2.7439  49.573  3.0149 47.725  2.8747 1.848255       4.165754  
1 1 1 -11 -3  6  o 110.996 3.2789 123.835 7.2765  122.007 10.139  125.777 10.449  110.156 4.6023 111.835 4.6715 -1.679482      6.557726  
1 1 1 -11 -3  7  o 89.822  2.6532 80.929  4.7636  79.350  6.6035  82.643  6.8783  88.913  3.7135 90.732  3.7905 -1.819267      5.306397  
1 1 1 -11 -3  8  o 92.872  2.7463 86.441  5.0920  83.570  6.9559  89.755  7.4744  91.221  3.8127 94.522  3.9538 -3.300484      5.492637  
1 1 1 -11 -3  9  o 113.096 3.3485 128.772 7.5705  126.445 10.513  131.280 10.911  112.043 4.6915 114.149 4.7792 -2.106651      6.697054  
1 1 1 -11 -3  10 o 91.023  2.7004 83.220  4.9127  81.577  6.8027  85.011  7.1023  90.090  3.7755 91.956  3.8618 -1.865746      5.400734  
1 1 1 -11 -3  11 o 83.548  3.5094 70.390  5.8594  68.778  8.0921  72.167  8.4954  82.553  4.9011 84.543  5.0243 -1.989479      7.018886  
1 1 1 -11 -3  12 o 54.172  1.6399 29.402  1.7763  28.853  2.4812  29.979  2.5442  53.654  2.3122 54.690  2.3261 -1.036057      3.279760  
1 1 1 -11 -3  13 o 60.469  1.8117 36.593  2.1873  35.221  2.9900  38.173  3.2082  59.255  2.5230 61.683  2.6006 -2.427277      3.623338  
1 1 1 -11 -3  14 o 41.280  1.2947 16.927  1.0636  15.662  1.4207  18.541  1.6044  39.541  1.7965 43.019  1.8648 -3.477627      2.589339  
1 1 1 -11 -3  15 o 35.193  1.1515 12.263  0.8032  13.437  1.2399  11.414  1.0544  36.625  1.6927 33.761  1.5615 2.864159       2.302932  
1 1 1 -11 -3  16 o 86.202  2.5667 74.806  4.4221  73.078  6.1193  76.695  6.3976  85.167  3.5925 87.236  3.6669 -2.068886      5.133445  
1 1 1 -11 -3  17 f 39.880  1.2755 15.931  1.0169  16.248  1.4648  15.637  1.4128  40.261  1.8192 39.499  1.7884 0.7623749      2.551000  
1 1 1 -11 -3  18 o 70.905  2.1256 50.288  2.9960  47.175  3.9802  54.359  4.5508  68.412  2.9089 73.398  3.1001 -4.985184      4.251184  
1 1 1 -11 -3  19 o 97.805  2.9485 97.572  5.7675  97.352  8.1646  97.792  8.1483  97.690  4.1788 97.919  4.1607 -0.2286987     5.896979  
1 1 1 -11 -3  20 o 21.288  1.9034 4.5901  0.7339  4.5769  1.3643  4.5954  0.8705  21.212  3.2158 21.363  2.0374 -0.1512318     3.806865  
1 1 1 -11 -3  21 o 25.579  1.2380 6.6178  0.5940  6.6798  0.7260  6.4922  1.0335  25.790  1.4074 25.367  2.0371 0.4235153      2.475998  
1 1 1 -11 -3  22 o 31.663  1.0900 9.8650  0.6809  8.7635  0.8789  11.519  1.0769  29.510  1.4892 33.817  1.5922 -4.306936      2.180089  
1 1 1 -11 -3  24 o 35.839  1.6160 13.034  1.1477  12.255  1.5071  14.111  1.7709  34.617  2.1768 37.062  2.3891 -2.444492      3.232068  
1 1 1 -11 -3  25 f 20.720  1.5596 4.3591  0.6463  4.3591  0.6463  ?       ?       20.720  1.5596 ?       ?      ?              ?         
1 1 1 -11 -3  26 o 7.5469  2.2029 0.6023  0.3530  0.6023  0.3530  ?       ?       7.5469  2.2029 ?       ?      ?              ?         
1 1 1 -11 -3  27 o 6.4749  2.4572 0.0000  0.0000  ?       ?       0.3343  0.4388  ?       ?      6.4749  2.4572 ?              ?         
1 1 1 -11 -3  28 o 17.003  1.0340 2.8913  0.3472  2.3881  0.4543  3.5976  0.5382  15.260  1.4885 18.746  1.4355 -3.486076      2.067937  
1 1 1 -11 -3  29 f 6.6027  2.2387 0.4509  0.3526  0.4509  0.3526  ?       ?       6.6027  2.2387 ?       ?      ?              ?         
1 1 1 -11 -3  30 o 6.6327  1.4072 0.3033  0.2878  0.9783  0.3808  -0.5964 0.4396  9.3533  2.0890 3.9121  1.8861 5.441207       2.814470  
1 1 1 -11 -3  31 o 6.6651  1.7325 0.4357  0.3718  0.8072  0.4205  -0.8947 0.7959  8.1876  2.4090 5.1426  2.4906 3.045051       3.465024  
1 1 1 -11 -3  32 o 15.125  1.6428 0.0000  0.0000  ?       ?       2.4817  0.4970  ?       ?      15.125  1.6428 ?              ?         
1 1 1 -11 -3  33 o 4.5598  1.4622 -0.2386 0.3014  -0.5896 0.4075  0.1853  0.4478  3.6086  1.7575 5.5110  2.3373 -1.902377      2.924370  
1 1 1 -11 -3  34 o 4.3603  1.4250 -0.3217 0.3240  0.1131  0.4035  -1.1109 0.5436  5.0323  2.1784 3.6882  1.8377 1.344100       2.849986  
1 1 1 -11 -2  1  o 145.946 4.3235 214.039 12.577  204.404 16.967  225.792 18.739  142.349 5.9596 149.543 6.2653 -7.194244      8.647021  
1 1 1 -11 -2  2  f 187.839 5.5927 357.571 20.988  348.128 28.889  368.126 30.543  185.255 7.7971 190.423 8.0199 -5.168335      11.18539  
1 1 1 -11 -2  3  f 97.568  2.8791 95.554  5.6179  94.943  7.8994  96.178  7.9911  97.254  4.0612 97.883  4.0820 -0.6286926     5.758125  
1 1 1 -11 -2  4  o 157.472 4.6684 250.295 14.696  245.868 20.417  255.056 21.170  156.042 6.5422 158.902 6.6613 -2.860672      9.336728  
1 1 1 -11 -2  5  o 85.397  3.5814 73.062  6.0965  76.830  9.0763  69.964  8.2292  87.383  5.1934 83.412  4.9329 3.970612       7.162748  
1 1 1 -11 -2  6  o 115.711 4.8629 135.083 11.235  130.618 15.361  140.219 16.475  113.682 6.7562 117.740 6.9961 -4.058754      9.725884  
1 1 1 -11 -2  7  o 195.064 5.8216 385.879 22.671  372.749 30.961  401.057 33.288  191.553 8.0815 198.576 8.3817 -7.023010      11.64318  
1 1 1 -11 -2  8  o 207.035 6.2014 436.873 25.667  429.222 35.665  445.093 36.967  205.192 8.6906 208.878 8.8489 -3.686142      12.40285  
1 1 1 -11 -2  9  o 88.379  2.6270 78.352  4.6403  76.734  6.4217  80.119  6.7128  87.429  3.6725 89.329  3.7574 -1.899757      5.254052  
1 1 1 -11 -2  10 o 95.134  2.8174 90.978  5.3604  91.237  7.6116  90.722  7.5503  95.267  3.9949 95.000  3.9738 0.2664795      5.634758  
1 1 1 -11 -2  11 o 77.756  2.3118 60.621  3.5920  58.979  4.9563  62.438  5.2131  76.652  3.2330 78.861  3.3052 -2.209007      4.623507  
1 1 1 -11 -2  12 o 118.367 5.0148 142.922 11.872  143.043 16.797  142.801 16.781  118.417 7.0924 118.317 7.0916 0.9995270E-01  10.02959  
1 1 1 -11 -2  13 o 113.617 3.3770 130.322 7.6681  127.425 10.605  133.497 11.101  112.308 4.7214 114.925 4.8295 -2.617592      6.753933  
1 1 1 -11 -2  14 o 14.247  1.1149 2.0384  0.3159  2.3040  0.4489  1.7779  0.4446  15.170  1.4795 13.324  1.6683 1.846091       2.229803  
1 1 1 -11 -2  15 o 48.021  1.4775 23.066  1.4170  22.169  1.9427  24.086  2.0715  47.027  2.0655 49.016  2.1131 -1.988945      2.954924  
1 1 1 -11 -2  16 o 118.031 3.5239 141.208 8.3116  137.871 11.474  144.893 12.056  116.587 4.9210 119.476 5.0453 -2.888939      7.047815  
1 1 1 -11 -2  17 f 139.626 4.1997 199.307 11.722  195.560 16.268  203.352 16.904  138.293 5.8818 140.960 5.9961 -2.667252      8.399319  
1 1 1 -11 -2  18 o 77.468  2.3268 60.483  3.6002  58.519  4.9383  62.711  5.2596  76.139  3.2430 78.797  3.3375 -2.657936      4.653561  
1 1 1 -11 -2  19 o 53.170  1.6307 28.415  1.7325  28.918  2.5131  27.959  2.3916  53.613  2.3438 52.726  2.2679 0.8867950      3.261421  
1 1 1 -11 -2  20 o 42.840  2.0086 18.007  1.6923  15.410  2.1670  22.066  2.7092  39.017  2.7770 46.663  2.9029 -7.646069      4.017291  
1 1 1 -11 -2  21 o 21.856  1.4586 4.7978  0.6376  4.7978  0.6376  ?       ?       21.856  1.4586 ?       ?      ?              ?         
1 1 1 -11 -2  22 o 56.569  1.7550 32.419  1.9808  30.656  2.6890  34.509  2.9288  54.908  2.4486 58.230  2.5149 -3.322178      3.510021  
1 1 1 -11 -2  23 o 50.075  1.5701 25.526  1.5723  25.282  2.2282  25.768  2.2190  49.831  2.2358 50.320  2.2049 -0.4895935     3.140102  
1 1 1 -11 -2  24 o 26.882  2.0483 0.0000  0.0000  ?       ?       7.3708  1.1013  ?       ?      26.882  2.0483 ?              ?         
1 1 1 -11 -2  25 o 8.7398  1.7154 0.8300  0.3158  0.9883  0.4182  0.6197  0.4818  9.6120  2.2186 7.8676  2.6169 1.744428       3.430774  
1 1 1 -11 -2  27 f 16.957  1.5635 0.0000  0.0000  ?       ?       2.9374  0.5302  ?       ?      16.957  1.5635 ?              ?         
1 1 1 -11 -2  28 o 10.443  1.3638 1.0297  0.3544  2.6894  0.5304  -0.3090 0.4763  16.151  1.6418 4.7357  2.1780 11.41552       2.727506  
1 1 1 -11 -2  29 o 5.2043  1.4317 -0.1318 0.2892  0.5242  0.3764  -1.0770 0.4518  7.0165  2.3128 3.3921  1.6880 3.624481       2.863302  
1 1 1 -11 -2  30 o 17.292  1.4937 3.1171  0.5166  3.1171  0.5166  ?       ?       17.292  1.4937 ?       ?      ?              ?         
1 1 1 -11 -2  31 o 6.3305  2.1174 -0.3441 0.6548  -0.9294 1.3118  -0.1498 0.7557  6.6441  3.2143 6.0168  2.7572 0.6273704      4.234827  
1 1 1 -11 -2  32 o 11.934  1.3262 1.5767  0.3158  1.4787  0.4294  1.6922  0.4662  11.542  1.8601 12.326  1.8909 -0.7845154     2.652442  
1 1 1 -11 -2  33 o 9.7270  2.3900 0.0000  0.0000  ?       ?       1.1797  0.4622  ?       ?      9.7270  2.3900 ?              ?         
1 1 1 -11 -2  34 o 3.8803  1.3518 -0.8247 0.3515  -1.0722 0.4549  -0.4579 0.5538  3.2673  1.6336 4.4934  2.1542 -1.226133      2.703575  
1 1 1 -11 -2  35 o 5.8006  1.5755 0.3742  0.2319  0.3486  0.2658  0.4557  0.4741  5.4517  1.9363 6.1496  2.4858 -0.6979671     3.151006  
1 1 1 -11 -1  1  o 82.895  2.4495 68.894  4.0608  68.372  5.7027  69.431  5.7837  82.577  3.4529 83.213  3.4753 -0.6357803     4.899003  
1 1 1 -11 -1  2  o 129.658 3.8414 168.399 9.9263  160.559 13.378  178.003 14.806  126.336 5.2946 132.980 5.5672 -6.644302      7.682858  
1 1 1 -11 -1  3  o 191.119 5.6833 369.455 21.691  358.570 29.717  381.868 31.734  188.155 7.8970 194.083 8.1753 -5.928238      11.36653  
1 1 1 -11 -1  4  o 31.442  1.0546 9.8971  0.6627  9.6714  0.9492  10.112  0.9256  31.091  1.5265 31.792  1.4556 -0.7007179     2.109280  
1 1 1 -11 -1  5  f 178.161 5.2876 320.828 18.829  314.110 26.070  328.152 27.223  176.235 7.3965 180.087 7.5583 -3.851578      10.57525  
1 1 1 -11 -1  6  o 129.864 5.4645 170.678 14.184  167.166 19.637  174.508 20.508  128.487 7.6417 131.241 7.8133 -2.754196      10.92897  
1 1 1 -11 -1  7  o 74.639  3.1389 55.880  4.6805  57.556  6.8165  54.385  6.4381  75.692  4.5028 73.587  4.3745 2.104942       6.277873  
1 1 1 -11 -1  8  o 101.503 3.0173 103.410 6.1221  101.518 8.4922  105.456 8.8337  100.541 4.2232 102.464 4.3106 -1.922142      6.034677  
1 1 1 -11 -1  9  f 67.365  2.0079 45.475  2.7053  45.463  3.8234  45.488  3.8283  67.355  2.8382 67.374  2.8411 -0.1858521E-01 4.015871  
1 1 1 -11 -1  10 o 86.171  2.5654 74.423  4.4156  76.890  6.4448  72.241  6.0620  87.509  3.6824 84.832  3.5730 2.677040       5.130862  
1 1 1 -11 -1  11 o 149.436 4.4492 226.397 13.297  227.293 18.888  225.516 18.722  149.724 6.3077 149.148 6.2765 0.5765991      8.898390  
1 1 1 -11 -1  12 o 127.785 5.4335 165.150 13.767  153.935 18.096  180.559 21.210  122.805 7.3679 132.765 7.9879 -9.960487      10.86703  
1 1 1 -11 -1  13 o 180.233 5.4336 333.105 19.579  338.775 28.146  327.789 27.254  181.681 7.7460 178.784 7.6220 2.897079       10.86716  
1 1 1 -11 -1  14 o 18.331  1.4428 0.0000  0.0000  ?       ?       3.3640  0.5290  ?       ?      18.331  1.4428 ?              ?         
1 1 1 -11 -1  15 o 94.596  2.8165 90.245  5.3275  89.140  7.4438  91.405  7.6281  94.008  3.9592 95.185  4.0070 -1.177261      5.633034  
1 1 1 -11 -1  16 o 69.879  2.0930 49.029  2.9227  47.730  4.0354  50.463  4.2388  68.910  2.9280 70.848  2.9915 -1.937271      4.185980  
1 1 1 -11 -1  17 o 90.475  2.6979 82.513  4.8777  84.607  7.0747  80.616  6.7342  91.558  3.8635 89.392  3.7667 2.165253       5.395790  
1 1 1 -11 -1  18 o 53.444  1.9965 28.170  1.9666  30.287  3.6144  27.280  2.3440  54.773  3.2994 52.115  2.2488 2.658180       3.992910  
1 1 1 -11 -1  19 o 61.678  1.8784 38.216  2.3103  39.777  3.4267  36.916  3.1281  62.816  2.7275 60.539  2.5835 2.276703       3.756882  
1 1 1 -11 -1  20 o 75.162  3.2845 58.051  4.9120  61.493  7.4039  55.345  6.5648  77.056  4.8042 73.267  4.4800 3.788528       6.568968  
1 1 1 -11 -1  21 o 29.924  1.4140 8.2536  0.7475  7.4823  0.8564  10.722  1.5321  27.286  1.5693 32.562  2.3526 -5.276318      2.827936  
1 1 1 -11 -1  22 o 18.854  1.1285 3.5125  0.4136  4.8629  0.6304  2.4920  0.5480  21.989  1.4335 15.720  1.7432 6.269218       2.256926  
1 1 1 -11 -1  23 o 31.651  1.1479 10.091  0.7235  10.350  1.0797  9.8790  0.9748  32.007  1.6866 31.294  1.5575 0.7134914      2.295738  
1 1 1 -11 -1  24 o 10.080  2.1621 1.0773  0.4233  1.0773  0.4233  ?       ?       10.080  2.1621 ?       ?      ?              ?         
1 1 1 -11 -1  25 o 35.523  1.6491 13.029  1.1707  13.740  1.6918  12.376  1.6216  36.457  2.3203 34.589  2.3441 1.867847       3.298294  
1 1 1 -11 -1  26 o 8.4226  2.6315 0.0000  0.0000  ?       ?       0.7469  0.4914  ?       ?      8.4226  2.6315 ?              ?         
1 1 1 -11 -1  28 o 19.486  1.5207 0.0000  0.0000  ?       ?       3.8995  0.5926  ?       ?      19.486  1.5207 ?              ?         
1 1 1 -11 -1  29 o 22.594  1.4870 0.0000  0.0000  ?       ?       5.2845  0.6720  ?       ?      22.594  1.4870 ?              ?         
1 1 1 -11 -1  31 o 9.1782  1.8210 1.0521  0.2954  1.0835  0.3177  0.8512  0.8034  10.046  1.5813 8.3107  3.2808 1.734853       3.642012  
1 1 1 -11 -1  32 o 13.065  2.0028 0.0000  0.0000  ?       ?       1.9298  0.5233  ?       ?      13.065  2.0028 ?              ?         
1 1 1 -11 -1  34 o 8.9156  1.5345 0.9405  0.3941  2.0420  0.5413  -0.3021 0.5749  13.042  2.0751 4.7893  2.2611 8.252592       3.069025  
1 1 1 -11 -1  35 o 3.4130  1.6093 -0.2277 0.2894  -0.2277 0.2894  ?       ?       3.4130  1.6093 ?       ?      ?              ?         
1 1 1 -11 0   1  o 65.229  2.7452 0.0000  0.0000  ?       ?       42.613  3.5813  ?       ?      65.229  2.7452 ?              ?         
1 1 1 -11 0   2  o 52.732  1.9591 27.406  1.9145  26.705  2.2943  29.012  3.4740  51.653  2.2209 53.810  3.2280 -2.156765      3.918221  
1 1 1 -11 0   3  o 275.074 8.2690 773.552 45.400  746.224 61.890  805.392 66.803  269.959 11.463 280.190 11.921 -10.23123      16.53807  
1 1 1 -11 0   4  o 161.019 4.7647 260.851 15.318  252.310 20.946  270.670 22.459  158.214 6.6196 163.823 6.8548 -5.608719      9.529332  
1 1 1 -11 0   5  o 122.628 3.6197 151.048 8.8746  148.724 12.360  153.520 12.750  121.660 5.0799 123.597 5.1578 -1.936821      7.239336  
1 1 1 -11 0   6  o 138.454 4.0939 192.874 11.333  189.815 15.780  196.131 16.285  137.327 5.7455 139.580 5.8336 -2.252167      8.187885  
1 1 1 -11 0   7  o 208.543 8.9440 449.661 37.304  449.218 52.691  450.105 52.820  208.445 12.639 208.640 12.658 -0.1954498     17.88790  
1 1 1 -11 0   8  o 208.258 6.2249 441.336 25.924  436.811 36.310  446.042 37.026  207.186 8.7627 209.330 8.8438 -2.144241      12.44983  
1 1 1 -11 0   9  o 66.862  1.9935 44.772  2.6648  44.033  3.7105  45.558  3.8295  66.293  2.7986 67.430  2.8396 -1.136444      3.986918  
1 1 1 -11 0   10 o 119.876 3.5488 144.628 8.5044  141.978 11.809  147.482 12.257  118.744 4.9726 121.008 5.0646 -2.264153      7.097689  
1 1 1 -11 0   11 o 67.642  2.0264 45.880  2.7414  46.050  3.8950  45.713  3.8590  67.766  2.8738 67.519  2.8577 0.2467499      4.052852  
1 1 1 -11 0   12 o 79.409  3.3409 63.498  5.3000  61.880  7.2917  65.309  7.7169  78.348  4.6534 80.470  4.7949 -2.121483      6.681729  
1 1 1 -11 0   13 o 79.679  3.3628 62.932  5.2798  57.750  6.8020  70.787  8.3744  75.668  4.4946 83.690  5.0032 -8.021843      6.725616  
1 1 1 -11 0   14 o 22.519  1.0176 5.0644  0.4577  5.4183  0.6647  4.7452  0.6312  23.265  1.4285 21.772  1.4495 1.493238       2.035119  
1 1 1 -11 0   15 o 70.564  2.1096 50.018  2.9762  50.709  4.2747  49.367  4.1462  71.035  3.0089 70.094  2.9576 0.9406128      4.219103  
1 1 1 -11 0   16 o 29.046  1.1356 8.4643  0.6584  7.9236  0.9366  8.9925  0.9257  28.125  1.6651 29.966  1.5445 -1.840574      2.271150  
1 1 1 -11 0   17 o 38.961  1.2801 15.187  0.9959  15.610  1.4577  14.816  1.3638  39.469  1.8467 38.454  1.7733 1.014275       2.560221  
1 1 1 -11 0   18 o 16.769  1.7807 0.0000  0.0000  ?       ?       2.8197  0.5972  ?       ?      16.769  1.7807 ?              ?         
1 1 1 -11 0   19 o 92.764  2.7884 87.406  5.1686  89.669  7.5035  85.363  7.1298  93.884  3.9961 91.644  3.8900 2.240799       5.576822  
1 1 1 -11 0   20 o 45.455  2.1098 18.364  1.7227  27.197  3.4958  15.531  1.9799  51.694  3.3812 39.216  2.5243 12.47857       4.219587  
1 1 1 -11 0   21 o 20.734  1.7005 4.3245  0.7052  4.3245  0.7052  ?       ?       20.734  1.7005 ?       ?      ?              ?         
1 1 1 -11 0   22 o 28.061  1.0891 7.8951  0.6094  8.3202  0.9056  7.5434  0.8238  28.745  1.5752 27.378  1.5044 1.366413       2.178206  
1 1 1 -11 0   23 o 11.485  2.1375 1.3826  0.4727  1.3826  0.4727  ?       ?       11.485  2.1375 ?       ?      ?              ?         
1 1 1 -11 0   24 o 28.874  1.1457 8.1948  0.6501  9.8147  1.0455  7.1737  0.8300  31.119  1.6798 26.629  1.5585 4.489651       2.291417  
1 1 1 -11 0   25 o 17.341  1.4498 3.1905  0.4844  3.8960  0.6601  2.3671  0.7131  19.562  1.6873 15.120  2.3582 4.441730       2.899666  
1 1 1 -11 0   26 f 20.630  1.0906 4.2455  0.4450  5.2283  0.6830  3.5208  0.5865  22.671  1.5063 18.589  1.5776 4.081926       2.181239  
1 1 1 -11 0   27 o 20.403  1.4886 4.2487  0.6075  4.2487  0.6075  ?       ?       20.403  1.4886 ?       ?      ?              ?         
1 1 1 -11 0   29 o 9.5610  1.3303 0.9402  0.2544  0.9402  0.2544  ?       ?       9.5610  1.3303 ?       ?      ?              ?         
1 1 1 -11 0   31 f 10.935  1.7524 1.6876  0.2769  1.7804  0.2952  1.0077  0.7989  13.102  1.1264 8.7668  3.3188 4.335516       3.504784  
1 1 1 -11 0   32 o 12.625  1.1992 1.7375  0.2893  1.7160  0.3601  1.7767  0.4860  12.681  1.4197 12.570  1.9331 0.1112680      2.398476  
1 1 1 -11 0   34 o 8.2561  1.9379 0.7002  0.4064  0.1180  0.4950  1.9032  0.7116  5.3098  2.3509 11.202  3.0813 -5.892622      3.875709  
1 1 1 -11 0   35 o 14.140  1.2620 2.1650  0.3569  2.1650  0.3569  ?       ?       14.140  1.2620 ?       ?      ?              ?         
1 1 1 -11 1   1  o 323.724 9.8367 1083.50 63.645  1061.81 88.112  1107.16 92.031  320.466 13.747 326.982 14.073 -6.515808      19.67330  
1 1 1 -11 1   2  o 193.793 8.1417 379.775 31.556  379.775 31.556  ?       ?       193.793 8.1417 ?       ?      ?              ?         
1 1 1 -11 1   3  o 110.373 3.2580 122.071 7.1841  118.643 9.8834  125.911 10.461  108.738 4.5446 112.009 4.6696 -3.270729      6.516051  
1 1 1 -11 1   4  o 274.747 8.2341 769.768 45.150  741.687 61.496  802.606 66.502  269.446 11.412 280.049 11.873 -10.60300      16.46810  
1 1 1 -11 1   5  o 217.756 6.4821 480.517 28.207  469.115 38.942  493.102 40.912  215.080 9.0529 220.432 9.2799 -5.352295      12.96425  
1 1 1 -11 1   6  o 121.623 3.5918 148.622 8.7369  148.833 12.370  148.412 12.342  121.709 5.0817 121.537 5.0775 0.1720428      7.183652  
1 1 1 -11 1   7  o 171.641 7.2816 299.018 24.872  319.164 37.491  283.182 33.240  176.662 10.611 166.620 9.9746 10.04128       14.56322  
1 1 1 -11 1   8  o 97.087  2.8721 94.531  5.5735  96.603  8.0523  92.626  7.7223  98.104  4.1040 96.071  4.0191 2.033081       5.744171  
1 1 1 -11 1   9  o 121.929 3.6125 149.602 8.8093  149.779 12.499  149.427 12.418  121.999 5.1224 121.860 5.0953 0.1392059      7.225027  
1 1 1 -11 1   10 o 26.077  1.0395 6.7722  0.5409  7.3118  0.7985  6.3148  0.7352  27.032  1.4769 25.122  1.4633 1.910511       2.079051  
1 1 1 -11 1   11 o 132.039 3.9304 176.041 10.376  178.806 14.897  173.436 14.461  133.036 5.5990 131.042 5.5175 1.993484       7.860823  
1 1 1 -11 1   12 o 86.078  2.5567 74.446  4.4013  73.841  6.1815  75.067  6.2681  85.725  3.6054 86.431  3.6261 -0.7066498     5.113449  
1 1 1 -11 1   13 o 71.119  3.0074 50.162  4.2231  46.261  5.4732  55.902  6.6390  67.783  4.0373 74.456  4.4584 -6.673355      6.014730  
1 1 1 -11 1   14 o 62.797  1.8937 39.569  2.3782  39.064  3.3402  40.088  3.3868  62.391  2.6769 63.203  2.6793 -0.8122253     3.787395  
1 1 1 -11 1   15 f 51.248  1.5799 26.312  1.6185  25.588  2.2467  27.092  2.3336  50.517  2.2237 51.979  2.2448 -1.462036      3.159724  
1 1 1 -11 1   16 o 69.979  2.1005 49.230  2.9398  49.084  4.1573  49.377  4.1578  69.875  2.9748 70.084  2.9663 -0.2096939     4.201001  
1 1 1 -11 1   17 o 106.902 3.1929 115.715 6.8260  116.589 9.7338  114.869 9.5749  107.293 4.5361 106.511 4.4948 0.7818451      6.385862  
1 1 1 -11 1   18 o 88.930  3.7660 0.0000  0.0000  ?       ?       80.074  6.6982  ?       ?      88.930  3.7660 ?              ?         
1 1 1 -11 1   19 o 13.443  2.1765 0.0000  0.0000  ?       ?       1.8165  0.5852  ?       ?      13.443  2.1765 ?              ?         
1 1 1 -11 1   20 o 57.542  2.5539 33.804  2.9385  32.957  4.1453  34.659  4.1662  56.806  3.6486 58.279  3.5744 -1.473118      5.107734  
1 1 1 -11 1   21 o 19.876  1.2601 3.8487  0.4848  2.6804  0.6313  5.5269  0.7567  16.307  1.9358 23.445  1.6138 -7.137527      2.520222  
1 1 1 -11 1   22 o 30.326  1.1780 9.1883  0.7110  8.1011  0.9586  10.518  1.0600  28.347  1.6909 32.306  1.6406 -3.959837      2.355974  
1 1 1 -11 1   24 o 10.131  2.7291 0.0000  0.0000  ?       ?       1.0994  0.5654  ?       ?      10.131  2.7291 ?              ?         
1 1 1 -11 1   25 o 29.924  2.0423 9.1974  1.2223  9.1974  1.2223  ?       ?       29.924  2.0423 ?       ?      ?              ?         
1 1 1 -11 1   26 o 15.219  1.3116 2.4248  0.3908  2.8455  0.5372  1.9519  0.5694  16.699  1.6085 13.740  2.0722 2.958935       2.623230  
1 1 1 -11 1   27 o 7.8498  2.7963 0.0000  0.0000  ?       ?       0.5968  0.5548  ?       ?      7.8498  2.7963 ?              ?         
1 1 1 -11 1   28 o 8.3228  1.5186 0.7335  0.2434  0.7335  0.2434  ?       ?       8.3228  1.5186 ?       ?      ?              ?         
1 1 1 -11 1   30 o 10.416  1.4583 1.5729  0.2599  1.9040  0.2990  0.5507  0.5254  13.605  1.0989 7.2269  2.7018 6.378497       2.916687  
1 1 1 -11 1   31 o 18.506  1.0023 3.5180  0.3371  3.3849  0.3979  3.8559  0.6341  18.098  1.0994 18.915  1.6762 -0.8171158     2.004572  
1 1 1 -11 1   32 o 11.326  2.3784 0.0000  0.0000  ?       ?       1.5601  0.5216  ?       ?      11.326  2.3784 ?              ?         
1 1 1 -11 1   33 o 10.845  1.1431 1.8086  0.3235  3.2702  0.4042  -0.7958 0.5396  17.649  1.1452 4.0402  1.9788 13.60908       2.286280  
1 1 1 -11 1   34 o 16.140  1.9545 3.0456  0.6309  3.0456  0.6309  ?       ?       16.140  1.9545 ?       ?      ?              ?         
1 1 1 -11 1   35 o 10.258  1.7016 1.2117  0.3491  1.2117  0.3491  ?       ?       10.258  1.7016 ?       ?      ?              ?         
1 1 1 -11 2   1  o 192.677 5.7248 375.096 22.052  368.970 30.688  381.637 31.711  191.068 8.0306 194.286 8.1609 -3.218292      11.44952  
1 1 1 -11 2   2  o 106.899 4.4728 114.634 9.5628  114.634 9.5628  ?       ?       106.899 4.4728 ?       ?      ?              ?         
1 1 1 -11 2   3  o 205.892 6.1177 428.689 25.186  422.992 35.158  434.695 36.097  204.502 8.5960 207.282 8.7072 -2.779343      12.23547  
1 1 1 -11 2   4  o 129.876 3.8356 169.324 9.9570  165.908 13.794  173.040 14.387  128.515 5.3667 131.236 5.4815 -2.720688      7.671257  
1 1 1 -11 2   5  o 78.220  2.3213 61.281  3.6310  61.975  5.1852  60.613  5.0863  78.654  3.2962 77.786  3.2694 0.8678741      4.642628  
1 1 1 -11 2   6  o 304.678 9.2062 956.164 56.098  958.732 79.517  953.618 79.154  305.076 13.032 304.279 13.007 0.7974243      18.41245  
1 1 1 -11 2   7  o 89.573  3.7678 78.011  6.5717  92.296  10.900  69.851  8.2373  95.767  5.6907 83.378  4.9397 12.38937       7.535581  
1 1 1 -11 2   8  f 157.645 4.6986 250.359 14.785  259.475 21.736  242.509 20.171  160.279 6.7806 155.012 6.5062 5.267258       9.397151  
1 1 1 -11 2   9  o 70.536  2.1026 49.855  2.9660  49.482  4.1712  50.236  4.2182  70.270  2.9680 70.802  2.9789 -0.5324249     4.205121  
1 1 1 -11 2   10 o 152.682 4.5334 235.589 13.838  239.598 19.903  231.837 19.253  153.924 6.4652 151.439 6.3567 2.485336       9.066792  
1 1 1 -11 2   11 o 97.261  2.8829 95.026  5.6037  97.297  8.1179  92.959  7.7448  98.364  4.1265 96.159  4.0271 2.204971       5.765857  
1 1 1 -11 2   12 o 71.638  2.6334 51.441  3.5493  51.165  4.3329  52.005  6.1880  71.408  3.0339 71.868  4.3052 -0.4599457     5.266796  
1 1 1 -11 2   13 o 57.524  2.4612 32.171  2.7635  38.258  4.5511  28.617  3.4780  61.674  3.6896 53.374  3.2582 8.300159       4.922321  
1 1 1 -11 2   14 o 54.360  1.6709 29.615  1.8150  30.023  2.6300  29.244  2.5078  54.715  2.4034 54.005  2.3218 0.7093010      3.341712  
1 1 1 -11 2   15 f 109.294 3.2599 120.749 7.1204  123.453 10.309  118.283 9.8461  110.447 4.6672 108.141 4.5525 2.306236       6.519771  
1 1 1 -11 2   16 o 58.708  1.7901 34.588  2.1011  34.972  3.0176  34.226  2.9273  59.022  2.5563 58.394  2.5065 0.6282616      3.580110  
1 1 1 -11 2   17 o 73.128  2.1975 53.803  3.2134  54.219  4.5964  53.405  4.4942  73.400  3.1310 72.855  3.0844 0.5457230      4.395067  
1 1 1 -11 2   18 o 84.762  2.5466 72.694  4.3169  72.751  6.1349  72.639  6.0756  84.790  3.6177 84.733  3.5852 0.5646515E-01  5.093253  
1 1 1 -11 2   19 o 66.818  2.0286 45.065  2.7109  45.009  3.8407  45.121  3.8270  66.775  2.8758 66.861  2.8619 -0.8578491E-01 4.057226  
1 1 1 -11 2   20 o 81.742  3.6080 69.678  5.8951  67.673  8.1727  71.852  8.5116  80.536  5.0739 82.947  5.1307 -2.410721      7.215907  
1 1 1 -11 2   21 o 14.695  2.0190 2.1792  0.5934  2.1792  0.5934  ?       ?       14.695  2.0190 ?       ?      ?              ?         
1 1 1 -11 2   22 o 45.628  1.4828 21.089  1.3530  20.761  1.9060  21.423  1.9210  45.268  2.1052 45.989  2.0886 -0.7207184     2.965524  
1 1 1 -11 2   23 o 19.826  1.1900 3.9552  0.4693  4.5775  0.6882  3.4144  0.6416  21.285  1.6167 18.367  1.7466 2.917709       2.379940  
1 1 1 -11 2   24 f 27.493  2.2728 0.0000  0.0000  ?       ?       7.7492  1.2497  ?       ?      27.493  2.2728 ?              ?         
1 1 1 -11 2   25 o 22.066  1.6502 0.0000  0.0000  ?       ?       4.9562  0.7283  ?       ?      22.066  1.6502 ?              ?         
1 1 1 -11 2   26 o 29.497  1.0544 8.8756  0.6143  8.9907  0.8112  8.7207  0.9408  29.764  1.3627 29.229  1.6093 0.5348015      2.108723  
1 1 1 -11 2   27 f 19.653  1.0789 3.9063  0.4241  3.9063  0.4241  ?       ?       19.653  1.0789 ?       ?      ?              ?         
1 1 1 -11 2   29 o 22.457  1.0576 5.3788  0.4585  6.6173  0.6302  3.9853  0.6684  25.409  1.2401 19.504  1.7136 5.905077       2.115202  
1 1 1 -11 2   30 o 7.8157  1.5168 0.8495  0.3027  1.1190  0.3270  -0.7633 0.7998  10.253  1.5945 5.3779  2.5808 4.875477       3.033687  
1 1 1 -11 2   31 o 11.324  1.4915 1.6468  0.2780  1.8564  0.3245  1.0695  0.5387  13.364  1.2141 9.2845  2.7247 4.079350       2.982988  
1 1 1 -11 2   32 o 6.1005  1.9439 0.4240  0.2668  0.4240  0.2668  ?       ?       6.1005  1.9439 ?       ?      ?              ?         
1 1 1 -11 2   33 o 3.8094  1.7342 -0.1097 0.2916  -0.1097 0.2916  ?       ?       3.8094  1.7342 ?       ?      ?              ?         
1 1 1 -11 2   34 o 7.6531  2.6085 0.7740  0.4787  0.7740  0.4787  ?       ?       7.6531  2.6085 ?       ?      ?              ?         
1 1 1 -11 2   35 o 5.8617  2.0664 0.4217  0.3023  0.4217  0.3023  ?       ?       5.8617  2.0664 ?       ?      ?              ?         
1 1 1 -11 3   1  o 65.991  1.9824 43.605  2.6163  43.411  3.7153  43.796  3.6849  65.845  2.8212 66.138  2.7858 -0.2924652     3.964831  
1 1 1 -11 3   2  o 161.349 4.7697 261.313 15.353  273.362 22.698  251.150 20.846  164.743 6.8890 157.955 6.5986 6.787979       9.539416  
1 1 1 -11 3   3  o 402.155 12.335 1691.05 99.192  1710.77 141.906 1672.20 138.707 404.342 17.548 399.968 17.340 4.373749       24.66966  
1 1 1 -11 3   4  o 207.636 6.1699 435.638 25.595  447.663 37.227  424.856 35.249  210.316 8.8502 204.957 8.5991 5.359192       12.33980  
1 1 1 -11 3   5  o 211.286 6.2797 451.901 26.525  459.988 38.188  444.363 36.870  213.087 8.9608 209.484 8.8001 3.602371       12.55935  
1 1 1 -11 3   6  o 296.174 8.9363 901.397 52.906  919.956 76.326  884.234 73.401  299.026 12.762 293.323 12.512 5.703308       17.87269  
1 1 1 -11 3   7  o 228.504 9.8341 539.413 44.763  571.123 66.995  513.841 60.162  234.302 14.297 222.706 13.507 11.59578       19.66823  
1 1 1 -11 3   8  o 100.382 2.9709 100.916 5.9531  104.944 8.7503  97.445  8.1227  102.235 4.2795 98.530  4.1219 3.705940       5.941742  
1 1 1 -11 3   9  o 52.530  2.2979 0.0000  0.0000  ?       ?       27.630  2.4142  ?       ?      52.530  2.2979 ?              ?         
1 1 1 -11 3   10 o 135.917 4.0408 186.227 10.975  190.545 15.913  182.309 15.156  137.402 5.7909 134.432 5.6371 2.969788       8.081545  
1 1 1 -11 3   11 o 166.936 4.9855 282.989 16.628  291.283 24.195  275.565 22.889  169.212 7.1492 164.660 6.9505 4.551834       9.970951  
1 1 1 -11 3   12 o 96.511  4.0727 94.301  7.8604  93.587  11.021  95.039  11.214  96.145  5.7313 96.877  5.7879 -0.7312698     8.145393  
1 1 1 -11 3   13 o 70.488  2.9913 49.410  4.1722  45.801  5.4442  54.547  6.4946  67.435  4.0366 73.540  4.4157 -6.105568      5.982696  
1 1 1 -11 3   14 o 81.518  2.4370 66.795  3.9701  68.296  5.7525  65.429  5.4861  82.385  3.4912 80.651  3.4011 1.734558       4.874037  
1 1 1 -11 3   15 o 80.363  2.4044 64.530  3.8421  69.285  5.8228  60.863  5.1131  82.949  3.5099 77.778  3.2870 5.171211       4.808706  
1 1 1 -11 3   16 o 86.418  2.5993 75.180  4.4868  77.005  6.5421  73.559  6.1651  87.394  3.7429 85.441  3.6078 1.953468       5.198606  
1 1 1 -11 3   17 o 151.072 4.5737 234.932 13.819  235.733 19.634  234.145 19.452  151.314 6.4880 150.830 6.4483 0.4841309      9.147392  
1 1 1 -11 3   18 o 47.314  1.5119 22.463  1.4292  22.917  2.0765  22.055  1.9702  47.764  2.1737 46.863  2.1021 0.9002647      3.023871  
1 1 1 -11 3   19 o 72.584  2.2016 52.827  3.1725  57.142  4.8525  49.605  4.1928  75.118  3.2299 70.051  2.9927 5.066864       4.403214  
1 1 1 -11 3   20 o 15.720  2.5058 3.2382  0.7875  0.6226  1.5321  4.1775  0.9181  11.093  4.4750 20.347  2.2561 -9.254200      5.011554  
1 1 1 -11 3   22 o 65.848  2.0162 43.898  2.6261  40.867  3.4246  48.225  4.0915  63.204  2.7091 68.492  2.9868 -5.288036      4.032435  
1 1 1 -11 3   23 f 48.619  1.5194 24.037  1.4754  25.485  2.1552  22.759  2.0241  49.991  2.1556 47.247  2.1420 2.744068       3.038894  
1 1 1 -11 3   24 o 40.493  1.9028 16.671  1.5091  15.402  1.9193  18.725  2.4421  38.625  2.4846 42.361  2.8825 -3.735725      3.805516  
1 1 1 -11 3   25 o 15.938  1.0890 2.0890  0.2785  1.8132  0.3047  3.4890  0.6864  13.408  1.1361 18.468  1.8583 -5.059872      2.178045  
1 1 1 -11 3   26 o 17.638  1.1569 3.4446  0.3582  3.8446  0.4322  2.5662  0.6405  19.513  1.1074 15.764  2.0315 3.749519       2.313733  
1 1 1 -11 3   27 o 14.650  1.1509 2.1751  0.3372  2.1751  0.3372  ?       ?       14.650  1.1509 ?       ?      ?              ?         
1 1 1 -11 3   28 o 13.412  1.5049 2.4570  0.3157  3.1202  0.3804  0.9893  0.5659  17.514  1.0859 9.3101  2.8071 8.203711       3.009840  
1 1 1 -11 3   29 o 5.9855  1.6615 0.1838  0.2265  0.1109  0.2477  0.5570  0.5603  4.4661  1.8002 7.5048  2.7932 -3.038746      3.323013  
1 1 1 -11 3   30 o 8.2378  1.4764 1.0068  0.3076  1.3239  0.3334  -0.8084 0.7976  11.183  1.4905 5.2925  2.5489 5.890508       2.952708  
1 1 1 -11 3   31 o 4.9754  1.5574 -0.2095 0.2553  -0.3817 0.2872  0.4394  0.5575  3.1774  1.5301 6.7734  2.7130 -3.595927      3.114761  
1 1 1 -11 3   32 o 5.5226  2.0015 0.3200  0.2853  0.3200  0.2853  ?       ?       5.5226  2.0015 ?       ?      ?              ?         
1 1 1 -11 3   33 o 16.316  1.8298 3.4980  0.5448  4.4470  0.7410  2.3808  0.8040  19.735  1.8772 12.897  3.1415 6.838078       3.659676  
1 1 1 -11 3   34 o 16.186  1.2212 2.9873  0.3587  2.9635  0.4284  3.0431  0.6558  16.538  1.2953 15.835  2.0707 0.7023649      2.442396  
1 1 1 -11 4   1  o 266.925 7.9848 726.569 42.615  737.074 61.135  716.639 59.434  268.763 11.373 265.087 11.210 3.676392       15.96959  
1 1 1 -11 4   2  o 223.400 6.6465 505.257 29.671  518.260 43.057  493.499 40.944  226.095 9.5220 220.705 9.2757 5.390198       13.29309  
1 1 1 -11 4   3  o 156.975 4.6486 247.950 14.590  251.251 20.944  244.839 20.335  157.981 6.6287 155.969 6.5190 2.011581       9.297165  
1 1 1 -11 4   4  o 218.532 6.4925 483.219 28.344  497.380 41.277  470.584 38.990  221.515 9.3170 215.549 9.0444 5.966034       12.98492  
1 1 1 -11 4   5  o 192.624 5.7140 374.436 21.983  387.104 32.123  363.278 30.147  195.650 8.2093 189.599 7.9503 6.051163       11.42801  
1 1 1 -11 4   6  o 244.374 7.3063 608.154 35.675  624.802 51.831  593.166 49.178  247.484 10.472 241.263 10.192 6.221466       14.61263  
1 1 1 -11 4   7  o 155.149 6.5668 240.840 20.102  269.789 31.707  221.382 25.995  162.677 9.7453 147.621 8.8045 15.05594       13.13355  
1 1 1 -11 4   8  o 210.657 6.2924 450.683 26.460  468.546 38.899  435.302 36.097  214.460 9.0692 206.854 8.7252 7.606384       12.58486  
1 1 1 -11 4   9  o 122.938 3.6425 151.293 8.9168  160.865 13.386  143.658 11.955  126.391 5.2955 119.484 5.0029 6.906136       7.284982  
1 1 1 -11 4   10 o 85.207  2.5323 72.835  4.3134  74.146  6.2138  71.617  5.9925  85.943  3.6151 84.470  3.5471 1.472389       5.064638  
1 1 1 -11 4   11 o 164.144 4.9211 273.461 16.127  283.404 23.663  264.836 22.038  166.872 7.0901 161.416 6.8264 5.456299       9.842256  
1 1 1 -11 4   12 o 47.694  2.1009 22.782  2.0021  23.970  2.9068  21.711  2.7616  48.874  2.9738 46.514  2.9686 2.359749       4.201899  
1 1 1 -11 4   13 o 42.362  1.3754 17.723  1.1556  16.068  1.5196  19.993  1.7796  40.051  1.8971 44.673  1.9919 -4.621128      2.750737  
1 1 1 -11 4   14 o 83.600  2.4999 70.315  4.1780  71.437  6.0163  69.270  5.8066  84.239  3.5710 82.962  3.4995 1.276276       4.999849  
1 1 1 -11 4   15 o 28.148  1.6546 0.0000  0.0000  ?       ?       7.9359  0.9315  ?       ?      28.148  1.6546 ?              ?         
1 1 1 -11 4   16 o 180.154 5.4782 335.835 19.738  337.831 28.059  333.880 27.770  180.670 7.7652 179.639 7.7295 1.031723       10.95640  
1 1 1 -11 4   17 o 101.284 3.0415 104.052 6.1600  105.073 8.8136  103.076 8.6129  101.759 4.3306 100.808 4.2720 0.9519424      6.083076  
1 1 1 -11 4   18 o 122.695 3.7094 154.728 9.1013  156.418 13.000  153.104 12.746  123.336 5.2702 122.053 5.2214 1.282524       7.418797  
1 1 1 -11 4   19 o 30.772  1.1253 9.1492  0.6658  8.3141  0.8196  10.770  1.1420  28.794  1.4231 32.750  1.7435 -3.955967      2.250547  
1 1 1 -11 4   20 o 38.969  1.7664 15.347  1.3662  15.224  1.8201  15.506  2.0678  38.817  2.3445 39.121  2.6428 -0.3038940     3.532876  
1 1 1 -11 4   21 o 16.064  2.0428 0.0000  0.0000  ?       ?       2.6091  0.6563  ?       ?      16.064  2.0428 ?              ?         
1 1 1 -11 4   22 o 54.898  1.6923 30.723  1.8578  31.402  2.6466  30.064  2.6085  55.499  2.3844 54.296  2.4021 1.202496       3.384562  
1 1 1 -11 4   23 o 20.421  1.0587 4.0124  0.3903  3.7680  0.4557  4.6858  0.7564  19.349  1.1775 21.493  1.7597 -2.143398      2.117323  
1 1 1 -11 4   24 o 40.888  1.9213 17.115  1.5535  19.839  2.4300  15.232  2.0202  43.538  2.7907 38.238  2.6416 5.299675       3.842679  
1 1 1 -11 4   25 o 33.904  1.1506 11.665  0.7727  11.398  1.0197  12.025  1.1843  33.488  1.5225 34.319  1.7254 -0.8305054     2.301130  
1 1 1 -11 4   26 o 14.023  1.1280 1.9880  0.3164  1.9880  0.3164  ?       ?       14.023  1.1280 ?       ?      ?              ?         
1 1 1 -11 4   27 o 12.951  1.1673 1.7031  0.3023  1.7031  0.3023  ?       ?       12.951  1.1673 ?       ?      ?              ?         
1 1 1 -11 4   28 f 23.738  1.2299 5.7695  0.5839  5.7695  0.5839  ?       ?       23.738  1.2299 ?       ?      ?              ?         
1 1 1 -11 4   29 o 4.8162  1.5561 -0.1056 0.2598  -0.1011 0.2869  -0.1259 0.6128  3.9183  1.7587 5.7141  2.5676 -1.795834      3.112150  
1 1 1 -11 4   30 o 17.806  2.6506 0.0000  0.0000  ?       ?       3.8234  0.9439  ?       ?      17.806  2.6506 ?              ?         
1 1 1 -11 4   31 o 6.6936  1.8666 0.2983  0.4293  -0.4235 0.6369  0.8996  0.5813  5.0540  2.3843 8.3332  2.8726 -3.279193      3.733154  
1 1 1 -11 4   32 o 13.426  1.5564 2.7225  0.3731  3.9836  0.4749  0.6887  0.6030  19.429  1.2220 7.4237  2.8630 12.00535       3.112869  
1 1 1 -11 4   33 o 17.476  1.7132 3.7460  0.5754  3.3691  0.7105  4.4647  0.9811  16.673  2.1305 18.279  2.6835 -1.605917      3.426461  
1 1 1 -11 4   34 f 6.3523  1.6047 -0.2448 0.2770  -0.6971 0.3109  1.4957  0.6100  2.7781  1.3850 9.9265  2.8951 -7.148384      3.209304  
1 1 1 -11 5   1  o 221.417 6.5945 495.187 29.107  521.230 43.321  473.755 39.300  226.625 9.5579 216.210 9.0884 10.41522       13.18907  
1 1 1 -11 5   2  o 107.341 3.1752 115.473 6.8108  118.278 9.8800  112.932 9.4015  108.577 4.5497 106.104 4.4303 2.473221       6.350426  
1 1 1 -11 5   3  o 167.267 4.9501 280.541 16.493  297.498 24.692  266.879 22.163  171.773 7.1873 162.762 6.8084 9.011154       9.900130  
1 1 1 -11 5   4  o 136.396 4.0317 186.822 10.988  191.971 15.963  182.186 15.147  138.170 5.7765 134.622 5.6259 3.548203       8.063428  
1 1 1 -11 5   5  o 63.098  1.8992 39.090  2.3606  44.263  3.7512  35.698  3.0375  66.483  2.8212 59.713  2.5434 6.770187       3.798396  
1 1 1 -11 5   6  o 185.665 7.8930 352.664 29.276  362.892 42.622  343.529 40.283  188.144 11.327 183.186 10.995 4.958237       15.78591  
1 1 1 -11 5   7  o 135.854 5.7286 187.096 15.558  190.482 22.412  183.947 21.614  137.021 8.1785 134.686 8.0238 2.334702       11.45725  
1 1 1 -11 5   8  o 181.044 5.3893 331.297 19.467  346.351 28.752  318.554 26.453  184.778 7.7802 177.310 7.4595 7.468002       10.77851  
1 1 1 -11 5   9  o 145.890 4.3323 214.629 12.625  221.400 18.416  208.626 17.341  148.036 6.2202 143.745 6.0318 4.290237       8.664533  
1 1 1 -11 5   10 o 129.958 3.8601 170.004 10.009  177.694 14.779  163.488 13.604  132.639 5.5711 127.277 5.3444 5.362305       7.720122  
1 1 1 -11 5   11 o 30.006  1.6557 0.0000  0.0000  ?       ?       9.0126  0.9936  ?       ?      30.006  1.6557 ?              ?         
1 1 1 -11 5   12 o 115.088 4.8863 135.093 11.247  135.621 15.950  134.572 15.861  115.310 6.9162 114.867 6.9043 0.4428558      9.772573  
1 1 1 -11 5   13 o 100.624 2.9922 101.906 6.0116  106.051 8.8196  98.309  8.2157  102.517 4.3016 98.732  4.1606 3.784348       5.984496  
1 1 1 -11 5   14 o 58.979  1.7906 33.467  2.0490  40.880  3.4445  29.407  2.5490  63.811  2.6990 54.147  2.3537 9.663811       3.581160  
1 1 1 -11 5   15 o 52.226  1.5965 27.159  1.6556  25.802  2.1918  28.962  2.5264  50.725  2.1604 53.727  2.3512 -3.001774      3.193050  
1 1 1 -11 5   16 o 181.325 5.5241 340.964 20.023  347.456 28.859  334.937 27.805  182.924 7.8883 179.725 7.7355 3.198166       11.04821  
1 1 1 -11 5   17 o 67.993  2.4913 47.409  3.2844  43.760  5.2223  49.796  4.2244  65.698  3.9745 70.289  3.0050 -4.590721      4.982651  
1 1 1 -11 5   18 o 95.869  2.8783 93.432  5.5124  96.567  8.0324  90.642  7.5789  97.363  4.1250 94.375  4.0153 2.988518       5.756572  
1 1 1 -11 5   19 o 29.763  1.4643 8.9127  0.8498  8.8908  1.0867  8.9472  1.3635  29.738  1.8272 29.788  2.2887 -0.4937363E-01 2.928568  
1 1 1 -11 5   20 o 30.452  2.8348 0.0000  0.0000  ?       ?       9.4313  1.7265  ?       ?      30.452  2.8348 ?              ?         
1 1 1 -11 5   21 o 18.382  1.1494 3.2694  0.3714  3.1308  0.4282  3.6907  0.7464  17.657  1.2125 19.107  1.9531 -1.450066      2.298862  
1 1 1 -11 5   22 o 24.521  1.0767 6.0378  0.5056  5.9708  0.6284  6.1609  0.8513  24.359  1.2899 24.683  1.7244 -0.3240376     2.153467  
1 1 1 -11 5   23 o 38.850  1.8591 15.595  1.4435  16.337  2.0533  14.869  2.0299  39.788  2.5803 37.913  2.6770 1.874977       3.718102  
1 1 1 -11 5   24 o 30.265  1.1168 9.3595  0.6689  9.7121  0.8945  8.9121  1.0076  30.955  1.4448 29.575  1.7034 1.379526       2.233623  
1 1 1 -11 5   25 o 24.956  1.0593 6.3102  0.5024  6.2476  0.6195  6.4303  0.8587  24.843  1.2468 25.068  1.7128 -0.2256813     2.118543  
1 1 1 -11 5   26 o 27.167  1.0965 7.6534  0.5815  8.0985  0.7587  7.0201  0.9051  28.213  1.3447 26.121  1.7325 2.092503       2.193061  
1 1 1 -11 5   28 o 33.395  1.2015 11.320  0.7903  14.198  1.2483  9.3952  1.0209  36.835  1.6944 29.956  1.7040 6.879032       2.403049  
1 1 1 -11 5   29 o 7.5981  2.0145 0.3253  0.2713  0.2147  0.2855  1.3578  0.8721  5.1045  1.9697 10.092  3.5147 -4.987085      4.029006  
1 1 1 -11 5   31 o 10.319  2.8499 0.0000  0.0000  ?       ?       1.4060  0.6072  ?       ?      10.319  2.8499 ?              ?         
1 1 1 -11 5   32 o 13.498  1.8766 2.1057  0.3382  2.0247  0.3622  2.6576  0.9456  13.784  1.3139 13.212  3.5157 0.5721292      3.753222  
1 1 1 -11 5   33 o 8.0014  1.6096 0.9264  0.2884  1.0888  0.3266  0.3514  0.6146  9.7118  1.7447 6.2909  2.7054 3.420910       3.219170  
1 1 1 -11 5   34 o 14.704  2.4290 0.0000  0.0000  ?       ?       2.8317  0.7143  ?       ?      14.704  2.4290 ?              ?         
1 1 1 -11 6   1  o 52.683  1.5983 26.934  1.6483  31.916  2.6879  23.931  2.0868  56.467  2.3801 48.900  2.1337 7.566372       3.196502  
1 1 1 -11 6   2  o 259.997 7.7897 687.353 40.380  723.531 60.024  657.445 54.576  266.094 11.279 253.901 10.747 12.19342       15.57946  
1 1 1 -11 6   3  o 246.657 7.3773 616.559 36.234  655.067 54.388  585.827 48.587  253.411 10.731 239.903 10.126 13.50781       14.75465  
1 1 1 -11 6   4  o 278.601 8.3822 791.068 46.470  844.964 70.075  748.761 62.086  286.801 12.217 270.401 11.480 16.40048       16.76435  
1 1 1 -11 6   5  o 209.428 6.2395 442.326 25.997  473.500 39.267  417.999 34.688  215.855 9.0957 203.001 8.5437 12.85388       12.47906  
1 1 1 -11 6   6  o 50.755  2.1529 25.812  2.1852  26.188  3.0948  25.438  3.0860  51.124  3.0268 50.385  3.0623 0.7388611      4.305730  
1 1 1 -11 6   7  o 110.333 3.2615 122.219 7.1917  125.316 10.415  119.395 9.9428  111.662 4.6635 109.004 4.5607 2.657951       6.522921  
1 1 1 -11 6   8  o 107.038 3.1687 114.575 6.7574  121.573 10.104  108.912 9.0894  109.966 4.5941 104.110 4.3653 5.856148       6.337317  
1 1 1 -11 6   9  o 127.972 3.7978 165.177 9.7202  165.380 13.747  164.974 13.746  128.052 5.3677 127.893 5.3741 0.1588364      7.595584  
1 1 1 -11 6   10 o 42.006  1.3312 16.270  1.0455  14.050  1.2409  21.698  1.9406  37.465  1.6561 46.546  2.0846 -9.080372      2.662374  
1 1 1 -11 6   11 o 90.876  3.8417 83.483  6.9796  85.277  10.044  81.808  9.7056  91.813  5.4701 89.940  5.3956 1.872925       7.683402  
1 1 1 -11 6   12 o 84.357  2.5101 71.514  4.2326  73.277  6.1063  69.883  5.8723  85.353  3.5771 83.360  3.5222 1.992744       5.020114  
1 1 1 -11 6   13 o 101.996 3.0397 103.750 6.1425  114.179 9.5045  96.270  8.0493  106.304 4.4704 97.687  4.1199 8.616890       6.079349  
1 1 1 -11 6   14 o 137.874 4.1319 193.672 11.386  189.643 15.761  198.070 16.467  136.405 5.7772 139.342 5.9090 -2.936768      8.263870  
1 1 1 -11 6   15 o 112.007 3.3452 127.043 7.4914  125.327 10.441  128.865 10.755  111.239 4.6930 112.775 4.7683 -1.536102      6.690359  
1 1 1 -11 6   16 o 32.872  1.1512 9.8834  0.6966  8.6066  0.8164  13.302  1.3359  29.316  1.3924 36.428  1.8337 -7.111359      2.302406  
1 1 1 -11 6   17 o 149.923 6.4849 0.0000  0.0000  ?       ?       233.961 19.445  ?       ?      149.923 6.4849 ?              ?         
1 1 1 -11 6   18 o 86.872  2.6163 76.736  4.5449  76.186  6.3581  77.312  6.4991  86.564  3.6725 87.180  3.7274 -0.6158676     5.232624  
1 1 1 -11 6   19 o 20.164  1.7391 4.6369  0.6025  6.1211  0.7898  2.5712  0.9318  24.684  1.5999 15.643  3.0884 9.041698       3.478231  
1 1 1 -11 6   20 o 35.930  1.5723 13.435  1.0334  14.045  1.2496  12.118  1.8379  37.348  1.6729 34.512  2.6626 2.836193       3.144558  
1 1 1 -11 6   21 o 29.202  1.1259 8.6909  0.6458  9.1824  0.8521  8.0275  0.9899  30.208  1.4103 28.196  1.7554 2.011593       2.251765  
1 1 1 -11 6   22 o 21.618  1.0841 4.7193  0.4246  4.7182  0.5036  4.7222  0.7898  21.659  1.1626 21.577  1.8301 0.8191109E-01  2.168132  
1 1 1 -11 6   23 o 8.8366  2.3415 0.6588  0.5708  0.9536  0.6800  -0.0449 1.0504  9.6088  3.1076 8.0644  3.5032 1.544389       4.682918  
1 1 1 -11 6   24 o 33.124  1.5226 11.141  1.0087  11.141  1.0087  ?       ?       33.124  1.5226 ?       ?      ?              ?         
1 1 1 -11 6   25 o 31.834  1.1673 10.383  0.7404  11.330  1.0423  9.4173  1.0519  33.339  1.5632 30.329  1.7341 3.010645       2.334650  
1 1 1 -11 6   26 o 8.2905  1.8185 0.5258  0.2666  0.3955  0.2912  1.1984  0.6615  6.2398  2.0345 10.341  3.0146 -4.101396      3.636945  
1 1 1 -11 6   27 f 10.407  1.5977 1.3639  0.2793  1.5130  0.3157  0.8261  0.5997  12.153  1.2987 8.6606  2.9195 3.492665       3.195387  
1 1 1 -11 6   28 o 12.816  1.6439 2.2459  0.3419  2.7052  0.4012  1.0281  0.6533  16.242  1.2351 9.3887  3.0470 6.853798       3.287867  
1 1 1 -11 6   29 o 27.514  1.1555 8.0724  0.6216  7.9811  0.7990  8.2126  0.9895  27.505  1.4524 27.523  1.7976 -0.1759148E-01 2.310998  
1 1 1 -11 6   30 o 15.277  1.2039 2.4294  0.3678  2.4294  0.3678  ?       ?       15.277  1.2039 ?       ?      ?              ?         
1 1 1 -11 6   31 o 6.6124  2.0341 0.5118  0.2951  0.5118  0.2951  ?       ?       6.6124  2.0341 ?       ?      ?              ?         
1 1 1 -11 6   32 o 5.0520  1.6936 -0.4098 0.4626  -0.6457 0.6627  -0.1858 0.6460  4.7473  2.2946 5.3568  2.4915 -0.6094427     3.387141  
1 1 1 -11 7   1  o 65.712  2.7589 43.245  3.6259  43.245  3.6259  ?       ?       65.712  2.7589 ?       ?      ?              ?         
1 1 1 -11 7   2  o 89.833  2.6587 80.550  4.7605  85.240  7.0948  76.709  6.4204  92.195  3.8477 87.471  3.6700 4.723602       5.317326  
1 1 1 -11 7   3  o 234.675 7.0254 561.186 32.965  568.856 47.288  553.934 45.978  236.201 10.010 233.149 9.8602 3.052002       14.05081  
1 1 1 -11 7   4  o 171.082 5.0923 292.055 17.255  322.226 26.742  270.533 22.586  178.482 7.4915 163.682 6.8994 14.80016       10.18452  
1 1 1 -11 7   5  o 196.314 8.3873 397.187 32.926  401.053 47.028  393.469 46.116  197.221 11.923 195.407 11.800 1.813293       16.77456  
1 1 1 -11 7   6  o 110.038 3.2548 121.488 7.1545  125.495 10.431  117.929 9.8313  111.741 4.6676 108.335 4.5375 3.405869       6.509638  
1 1 1 -11 7   7  o 79.277  2.3547 62.748  3.7216  66.358  5.5378  59.775  5.0257  81.342  3.4040 77.212  3.2545 4.130386       4.709434  
1 1 1 -11 7   8  o 60.535  1.8168 36.715  2.1995  37.036  3.1086  36.393  3.1126  60.800  2.5564 60.269  2.5823 0.5309372      3.633634  
1 1 1 -11 7   9  o 193.420 5.8092 382.689 22.470  386.084 32.046  379.405 31.516  194.246 8.2488 192.594 8.1819 1.652206       11.61837  
1 1 1 -11 7   10 o 63.207  2.7185 40.177  3.4360  40.388  4.8230  39.960  4.8964  63.379  3.8049 63.035  3.8838 0.3435516      5.437006  
1 1 1 -11 7   11 o 87.219  2.6002 75.540  4.4934  83.514  6.9536  69.822  5.8879  91.101  3.8164 83.337  3.5326 7.764717       5.200389  
1 1 1 -11 7   12 o 57.071  1.7354 32.517  1.9712  31.225  2.6395  34.146  2.9641  55.801  2.3651 58.341  2.5403 -2.539577      3.470835  
1 1 1 -11 7   13 o 192.299 5.8732 382.642 22.536  399.785 33.262  368.095 30.640  196.121 8.4799 188.477 8.1284 7.643478       11.74643  
1 1 1 -11 7   14 o 147.610 4.4406 222.997 13.107  220.827 18.334  225.265 18.746  146.897 6.2405 148.323 6.3193 -1.425980      8.881269  
1 1 1 -11 7   15 o 30.141  1.1165 8.5689  0.6297  7.7104  0.7510  10.603  1.1558  27.752  1.3530 32.530  1.7765 -4.778370      2.233074  
1 1 1 -11 7   16 o 137.002 4.1559 190.855 11.272  177.062 14.738  210.298 17.498  131.288 5.6129 142.715 6.1303 -11.42789      8.311727  
1 1 1 -11 7   17 o 83.013  3.1617 64.847  4.4963  81.566  9.5927  60.140  5.0900  88.929  5.3934 77.098  3.3010 11.83115       6.323446  
1 1 1 -11 7   18 o 47.052  2.0587 21.141  1.8387  18.653  2.2211  26.559  3.2780  42.970  2.5845 51.135  3.2052 -8.165230      4.117396  
1 1 1 -11 7   19 o 33.660  1.2062 11.448  0.8078  12.597  1.1318  10.255  1.1533  35.401  1.5986 31.918  1.8066 3.483078       2.412321  
1 1 1 -11 7   20 o 54.924  1.7068 30.565  1.8719  32.359  2.7425  29.000  2.5612  56.422  2.4303 53.425  2.3970 2.997059       3.413532  
1 1 1 -11 7   21 o 25.811  1.0450 6.3728  0.5041  5.8196  0.6017  7.6756  0.9233  24.056  1.2505 27.565  1.6747 -3.509308      2.090097  
1 1 1 -11 7   22 o 53.155  2.4640 29.364  2.5903  33.506  4.0493  26.495  3.3699  56.170  3.6045 50.141  3.3605 6.029518       4.927990  
1 1 1 -11 7   23 o 38.796  1.3006 15.228  1.0043  17.306  1.5029  13.550  1.3499  41.172  1.8251 36.419  1.8533 4.752666       2.601141  
1 1 1 -11 7   24 o 31.080  1.1609 9.8943  0.7172  11.080  1.0113  8.6939  1.0173  33.002  1.5321 29.159  1.7445 3.843107       2.321812  
1 1 1 -11 7   25 o 9.2834  3.1522 0.0000  0.0000  ?       ?       0.9036  0.6991  ?       ?      9.2834  3.1522 ?              ?         
1 1 1 -11 7   26 o 36.549  1.2510 13.867  0.9112  14.041  1.2424  13.665  1.3404  36.858  1.6853 36.241  1.8492 0.6170692      2.502008  
1 1 1 -11 7   28 o 32.523  1.7403 11.827  1.1257  13.578  1.6434  10.278  1.5450  34.936  2.3520 30.109  2.5657 4.827812       3.480625  
1 1 1 -11 7   29 o 10.024  1.2594 1.5396  0.3356  2.5508  0.4015  -0.8071 0.6116  15.594  1.2872 4.4542  2.1651 11.13984       2.518837  
1 1 1 -11 7   30 o 16.739  1.1789 2.7916  0.3535  2.4862  0.4084  3.7044  0.7062  15.327  1.3324 18.150  1.9454 -2.823572      2.357891  
1 1 1 -11 7   31 o 10.349  2.4103 1.6702  0.5901  1.8443  0.7727  1.4264  0.9141  11.238  3.2522 9.4592  3.5583 1.778617       4.820635  
1 1 1 -11 7   32 o 11.206  3.8311 0.0000  0.0000  ?       ?       2.4131  1.0327  ?       ?      11.206  3.8311 ?              ?         
1 1 1 -11 7   33 o 7.9757  3.0020 0.0000  0.0000  ?       ?       1.0171  0.6508  ?       ?      7.9757  3.0020 ?              ?         
1 1 1 -11 8   1  f 142.342 5.9572 204.169 16.959  204.169 16.959  ?       ?       142.342 5.9572 ?       ?      ?              ?         
1 1 1 -11 8   2  o 143.746 4.2654 204.252 12.078  231.037 19.190  186.679 15.543  151.342 6.3398 136.151 5.7080 15.19081       8.530811  
1 1 1 -11 8   3  f 86.121  2.5529 74.335  4.3954  75.982  6.3285  72.799  6.1094  87.041  3.6354 85.201  3.5853 1.839111       5.105883  
1 1 1 -11 8   4  o 143.426 6.0537 208.142 17.298  220.494 25.866  198.146 23.268  147.193 8.7862 139.658 8.3302 7.535690       12.10747  
1 1 1 -11 8   5  o 207.038 6.1969 433.577 25.523  464.582 38.570  409.426 34.042  213.460 9.0346 200.616 8.4844 12.84355       12.39389  
1 1 1 -11 8   6  o 130.936 3.8855 171.403 10.112  184.708 15.366  161.240 13.430  135.349 5.6765 126.523 5.3073 8.825127       7.771079  
1 1 1 -11 8   7  o 71.383  2.1326 51.041  3.0416  50.043  4.1925  52.150  4.4193  70.651  2.9671 72.116  3.0640 -1.465820      4.265188  
1 1 1 -11 8   8  o 201.266 6.0514 415.092 24.357  418.768 34.738  411.537 34.161  202.122 8.5932 200.410 8.5227 1.712494       12.10290  
1 1 1 -11 8   9  o 25.289  1.8361 6.4547  0.8982  6.5890  1.1408  6.2356  1.4571  25.646  2.2242 24.932  2.9221 0.7137680      3.672258  
1 1 1 -11 8   10 o 161.137 6.9646 269.552 22.407  279.954 32.860  260.511 30.634  163.926 10.023 158.349 9.6728 5.576630       13.92921  
1 1 1 -11 8   11 o 199.768 6.0722 412.715 24.235  424.787 35.255  401.900 33.370  202.437 8.7077 197.098 8.4654 5.338303       12.14443  
1 1 1 -11 8   12 o 123.910 3.7067 154.765 9.1393  165.631 13.788  146.249 12.206  127.710 5.3981 120.110 5.0812 7.599953       7.413360  
1 1 1 -11 8   13 o 81.175  2.4519 66.212  3.9755  69.336  5.8068  63.456  5.4542  82.968  3.4994 79.383  3.4354 3.585358       4.903882  
1 1 1 -11 8   14 o 10.371  3.2618 0.0000  0.0000  ?       ?       1.0697  0.7533  ?       ?      10.371  3.2618 ?              ?         
1 1 1 -11 8   15 o 89.016  2.6712 78.945  4.7000  73.013  6.1117  87.530  7.3527  85.029  3.5939 93.003  3.9530 -7.974487      5.342487  
1 1 1 -11 8   16 o 81.629  2.4549 67.297  4.0027  69.964  5.8445  64.941  5.4932  83.137  3.5150 80.121  3.4281 3.016457       4.909853  
1 1 1 -11 8   17 o 77.213  3.3193 61.248  5.1241  62.518  7.3659  60.057  7.1328  77.975  4.7233 76.451  4.6649 1.524193       6.638578  
1 1 1 -11 8   18 o 64.757  1.9749 42.526  2.5576  43.019  3.6108  42.030  3.6231  65.141  2.7716 64.374  2.8141 0.7665710      3.949797  
1 1 1 -11 8   19 o 56.303  1.7499 32.096  1.9632  31.281  2.6505  33.087  2.9220  55.543  2.3860 57.064  2.5602 -1.521431      3.499716  
1 1 1 -11 8   20 o 31.212  1.2190 9.7356  0.7503  12.267  1.1184  7.6640  1.0118  34.884  1.6030 27.539  1.8370 7.345451       2.438036  
1 1 1 -11 8   21 o 55.907  2.5899 31.796  2.8263  38.798  4.6600  27.721  3.5547  60.436  3.8553 51.379  3.4593 9.056496       5.179791  
1 1 1 -11 8   22 o 33.969  1.2186 11.743  0.8252  12.707  1.1610  10.758  1.1733  35.407  1.6395 32.532  1.8033 2.874710       2.437128  
1 1 1 -11 8   23 o 9.0104  3.1462 0.0000  0.0000  ?       ?       0.7976  0.6992  ?       ?      9.0104  3.1462 ?              ?         
1 1 1 -11 8   24 o 32.469  1.1924 10.824  0.7692  11.217  1.0418  10.352  1.1403  33.169  1.5705 31.770  1.7947 1.398718       2.384818  
1 1 1 -11 8   25 o 15.747  1.4950 2.9084  0.3653  3.1799  0.4221  2.0982  0.7292  17.709  1.1918 13.786  2.7422 3.923366       2.989960  
1 1 1 -11 8   26 f 13.818  1.2215 1.9487  0.3376  1.9487  0.3376  ?       ?       13.818  1.2215 ?       ?      ?              ?         
1 1 1 -11 8   27 o 12.451  1.9704 2.2009  0.4181  2.4793  0.4623  0.9512  0.9794  15.467  1.4944 9.4344  3.6466 6.032986       3.940882  
1 1 1 -11 8   28 o 6.0012  2.7201 0.0000  0.0000  ?       ?       -0.0997 0.7029  ?       ?      6.0012  2.7201 ?              ?         
1 1 1 -11 8   29 o 25.265  1.3388 6.6895  0.6765  6.6895  0.6765  ?       ?       25.265  1.3388 ?       ?      ?              ?         
1 1 1 -11 8   30 o 9.3707  1.5647 1.4562  0.3468  1.7963  0.3739  -0.6382 0.9278  12.957  1.4428 5.7847  2.7769 7.172041       3.129357  
1 1 1 -11 8   31 o 18.414  2.3003 4.0799  0.8471  4.0799  0.8471  ?       ?       18.414  2.3003 ?       ?      ?              ?         
1 1 1 -11 8   32 o 6.5304  1.8561 0.4630  0.2932  0.4985  0.3076  0.1110  0.9689  6.4450  2.0908 6.6159  3.0673 -0.1709466     3.712099  
1 1 1 -11 9   1  f 52.753  2.0009 28.534  2.0329  30.675  2.6082  25.220  3.2449  55.349  2.3562 50.157  3.2347 5.191532       4.001872  
1 1 1 -11 9   2  o 54.062  1.6466 29.139  1.7761  31.113  2.6252  27.473  2.4119  55.742  2.3548 52.382  2.3023 3.359665       3.293280  
1 1 1 -11 9   3  o 23.671  1.2756 5.2085  0.5437  4.7512  0.6305  6.5350  1.0738  21.792  1.4467 25.550  2.1014 -3.758198      2.551261  
1 1 1 -11 9   4  o 96.975  2.8717 94.367  5.5668  96.530  8.0289  92.364  7.7251  98.041  4.0947 95.909  4.0273 2.132149       5.743316  
1 1 1 -11 9   5  o 188.486 5.6278 359.695 21.135  380.680 31.586  342.683 28.440  193.355 8.1679 183.618 7.7442 9.737122       11.25560  
1 1 1 -11 9   6  o 94.915  2.8208 90.452  5.3516  92.696  7.7317  88.387  7.4148  96.040  4.0252 93.789  3.9529 2.250610       5.641645  
1 1 1 -11 9   7  o 130.180 3.8666 170.984 10.055  166.480 13.824  176.045 14.653  128.383 5.3838 131.978 5.5513 -3.594803      7.733214  
1 1 1 -11 9   8  o 39.341  1.8977 15.448  1.4788  15.030  1.9484  16.015  2.2711  38.723  2.5158 39.958  2.8419 -1.234795      3.795429  
1 1 1 -11 9   9  o 138.939 5.9485 198.705 16.529  199.599 23.461  197.824 23.292  139.244 8.4245 138.635 8.4005 0.6091614      11.89709  
1 1 1 -11 9   10 o 61.563  1.8603 37.864  2.2847  40.252  3.3829  35.861  3.0979  63.337  2.6705 59.789  2.5907 3.548359       3.720673  
1 1 1 -11 9   11 o 120.746 3.6025 147.151 8.6714  155.403 12.909  140.366 11.706  123.778 5.2145 117.713 4.9721 6.065109       7.205068  
1 1 1 -11 9   12 o 98.170  2.9313 97.077  5.7443  101.318 8.4459  93.426  7.8357  100.143 4.2169 96.196  4.0728 3.946655       5.862568  
1 1 1 -11 9   13 o 97.920  2.9223 96.781  5.7197  95.210  7.9313  98.484  8.2564  97.104  4.0839 98.736  4.1810 -1.632309      5.844609  
1 1 1 -11 9   14 o 20.032  1.3414 4.0177  0.5374  4.0177  0.5374  ?       ?       20.032  1.3414 ?       ?      ?              ?         
1 1 1 -11 9   15 o 111.613 3.3596 127.039 7.4937  130.609 10.861  123.797 10.353  113.083 4.8022 110.143 4.6997 2.939835       6.719244  
1 1 1 -11 9   16 o 66.496  2.8428 45.009  3.7782  44.510  5.2368  45.551  5.4563  66.129  3.9595 66.862  4.0803 -0.7324295     5.685642  
1 1 1 -11 9   17 o 55.023  1.7476 29.840  1.8974  35.362  2.9972  26.146  2.4510  59.155  2.5333 50.891  2.4081 8.263805       3.495215  
1 1 1 -11 9   18 o 32.742  1.2480 10.867  0.8113  11.726  1.1136  9.8955  1.1844  34.146  1.6307 31.338  1.8897 2.808069       2.496073  
1 1 1 -11 9   19 o 75.745  2.9285 58.816  4.0338  56.931  4.7695  63.550  7.5596  74.370  3.2066 77.121  4.9011 -2.750816      5.856925  
1 1 1 -11 9   20 o 26.654  2.0811 8.9315  0.8599  11.860  1.0830  3.9379  1.4143  34.280  1.5796 19.029  3.8507 15.25072       4.162122  
1 1 1 -11 9   21 o 36.560  1.6143 13.018  1.0935  15.539  2.0307  11.988  1.2977  38.788  2.6176 34.331  1.8899 4.456810       3.228611  
1 1 1 -11 9   22 o 22.537  1.0967 5.0425  0.4504  4.8862  0.5325  5.4355  0.8442  22.003  1.2101 23.071  1.8295 -1.067934      2.193475  
1 1 1 -11 9   23 o 14.377  1.2255 2.0900  0.3524  2.0900  0.3524  ?       ?       14.377  1.2255 ?       ?      ?              ?         
1 1 1 -11 9   24 o 28.648  1.4231 8.3567  0.8154  8.3567  0.8154  ?       ?       28.648  1.4231 ?       ?      ?              ?         
1 1 1 -11 9   25 o 25.369  1.1688 6.7810  0.5778  7.4995  0.7651  5.8274  0.8814  27.072  1.4131 23.666  1.8622 3.405695       2.337639  
1 1 1 -11 9   26 o 16.533  1.2951 2.5532  0.3685  2.2743  0.4161  3.5679  0.7937  14.851  1.4008 18.215  2.1788 -3.363600      2.590211  
1 1 1 -11 9   27 o 16.857  1.2951 2.6486  0.3629  2.3784  0.4042  3.7719  0.8241  15.163  1.3328 18.552  2.2210 -3.389828      2.590233  
1 1 1 -11 9   28 o 6.0697  2.6959 0.0000  0.0000  ?       ?       0.0577  0.6580  ?       ?      6.0697  2.6959 ?              ?         
1 1 1 -11 9   30 o 4.1518  2.0669 0.0000  0.0000  ?       ?       -1.3318 0.6805  ?       ?      4.1518  2.0669 ?              ?         
1 1 1 -11 9   31 o 7.5335  1.6745 -0.0462 0.2904  -0.4701 0.3188  2.0212  0.7040  3.1842  1.5515 11.883  2.9679 -8.698545      3.348966  
1 1 1 -11 9   32 o 2.9295  1.4548 -0.6579 0.3268  -0.6579 0.3268  ?       ?       2.9295  1.4548 ?       ?      ?              ?         
1 1 1 -11 10  1  o 52.788  1.9549 28.211  1.9662  28.908  2.4514  26.955  3.2925  53.728  2.2813 51.847  3.1752 1.881302       3.909734  
1 1 1 -11 10  2  o 145.845 6.1812 217.182 18.030  216.541 25.406  217.832 25.591  145.635 8.7224 146.055 8.7608 -0.4201813     12.36248  
1 1 1 -11 10  3  o 68.494  2.4983 47.348  3.2508  47.950  4.0267  46.221  5.5087  69.162  2.9110 67.825  4.0610 1.336731       4.996560  
1 1 1 -11 10  4  o 162.934 4.8643 268.294 15.802  282.315 23.488  256.701 21.358  166.751 7.0429 159.117 6.7115 7.634079       9.728598  
1 1 1 -11 10  5  o 156.832 4.6771 248.957 14.642  259.262 21.537  240.102 19.965  159.798 6.7388 153.865 6.4877 5.933060       9.354276  
1 1 1 -11 10  6  o 93.336  2.7751 86.307  5.1217  96.040  8.0027  79.555  6.6657  97.704  4.0953 88.968  3.7461 8.736137       5.550235  
1 1 1 -11 10  7  o 80.436  3.4289 64.039  5.4405  72.740  8.6003  58.234  7.0247  84.871  5.0667 76.001  4.6215 8.870468       6.857802  
1 1 1 -11 10  8  o 49.543  1.5501 24.379  1.5289  27.010  2.2996  22.294  2.0468  51.917  2.2147 47.170  2.1696 4.747410       3.100289  
1 1 1 -11 10  9  o 153.809 4.6120 241.383 14.186  239.574 19.890  243.256 20.238  153.238 6.4899 154.380 6.5546 -1.142502      9.223968  
1 1 1 -11 10  10 o 78.986  2.3685 62.683  3.7388  64.646  5.4149  60.894  5.1686  80.163  3.3774 77.809  3.3213 2.353661       4.736920  
1 1 1 -11 10  11 o 64.664  1.9589 42.003  2.5330  42.406  3.5658  41.592  3.5989  64.979  2.7438 64.348  2.7965 0.6316299      3.917723  
1 1 1 -11 10  12 o 119.637 3.6002 139.318 8.3362  123.244 10.334  169.264 14.105  110.304 4.6844 128.970 5.4684 -18.66560      7.200472  
1 1 1 -11 10  13 o 165.856 5.0320 284.004 16.688  280.617 23.300  287.572 23.912  164.878 7.0660 166.834 7.1665 -1.955902      10.06409  
1 1 1 -11 10  15 o 43.111  1.9076 18.346  1.6261  21.428  2.5438  16.216  2.1146  46.102  2.7589 40.120  2.6353 5.982292       3.815262  
1 1 1 -11 10  16 o 49.827  1.5950 24.958  1.5832  24.419  2.1358  25.614  2.3586  49.246  2.1685 50.407  2.3395 -1.161644      3.189971  
1 1 1 -11 10  17 o 69.868  2.1339 49.659  2.9814  50.716  4.2569  48.642  4.1771  70.598  3.0149 69.137  3.0208 1.460701       4.267880  
1 1 1 -11 10  18 o 93.620  2.8983 91.461  5.4214  89.514  7.4731  93.624  7.8770  92.633  4.0337 94.608  4.1630 -1.975426      5.796653  
1 1 1 -11 10  19 o 33.387  1.7654 11.608  0.9605  11.785  1.0865  10.972  2.0549  34.186  1.5892 32.588  3.1529 1.598156       3.530720  
1 1 1 -11 10  20 o 28.468  1.5030 8.1907  0.8478  8.8182  1.3078  7.7359  1.1135  29.373  2.2262 27.564  2.0198 1.808689       3.005920  
1 1 1 -11 10  21 o 41.579  1.4095 17.694  1.1697  18.578  1.6335  16.764  1.6757  42.680  1.9137 40.477  2.0699 2.203434       2.818980  
1 1 1 -11 10  22 f 24.980  1.3006 6.3105  0.6498  6.3105  0.6498  ?       ?       24.980  1.3006 ?       ?      ?              ?         
1 1 1 -11 10  23 o 8.3373  1.8179 0.6116  0.2537  0.5597  0.2733  0.9359  0.6833  7.2457  1.8727 9.4289  3.1164 -2.183186      3.635792  
1 1 1 -11 10  24 o 29.879  1.1650 9.1179  0.6766  8.9550  0.8580  9.3857  1.1001  29.617  1.4485 30.140  1.8250 -0.5232182     2.329963  
1 1 1 -11 10  25 o 14.808  1.7077 2.9215  0.3835  3.4114  0.4454  1.5185  0.7538  18.281  1.2184 11.335  3.1907 6.945699       3.415366  
1 1 1 -11 10  26 o 6.6121  2.0001 -0.1681 0.2774  -0.2812 0.2897  1.0779  0.9617  3.4687  1.6285 9.7554  3.6537 -6.286630      4.000200  
1 1 1 -11 10  27 o 10.018  1.7093 1.3635  0.3003  1.4936  0.3306  0.7484  0.7188  11.933  1.3850 8.1037  3.1255 3.829488       3.418667  
1 1 1 -11 10  28 o 29.782  1.5838 9.4657  0.9434  9.4657  0.9434  ?       ?       29.782  1.5838 ?       ?      ?              ?         
1 1 1 -11 10  29 o 7.5466  2.2012 0.5709  0.5976  1.0480  0.7351  -0.3589 1.0262  8.7146  3.2074 6.3787  3.0154 2.335905       4.402325  
1 1 1 -11 10  30 f 7.5649  1.7042 0.7652  0.2853  0.8507  0.3158  0.3845  0.6661  8.5206  1.9018 6.6092  2.8284 1.911406       3.408375  
1 1 1 -11 10  31 o 8.2652  1.9568 0.8164  0.3189  0.8164  0.3189  ?       ?       8.2652  1.9568 ?       ?      ?              ?         
1 1 1 -11 10  32 o 13.093  1.7054 2.1929  0.3622  2.1514  0.4129  2.3310  0.7539  13.874  1.4882 12.311  3.0691 1.562981       3.410851  
1 1 1 -11 11  1  o 90.256  2.6796 81.729  4.8315  79.375  6.6439  84.371  7.0388  88.884  3.7374 91.627  3.8410 -2.742661      5.359212  
1 1 1 -11 11  2  o 75.030  2.2301 56.442  3.3444  55.319  4.6312  57.666  4.8347  74.253  3.1185 75.807  3.1888 -1.553535      4.460210  
1 1 1 -11 11  3  o 143.486 4.2688 208.398 12.244  204.776 16.999  212.303 17.652  142.209 5.9767 144.763 6.0967 -2.553711      8.537640  
1 1 1 -11 11  4  f 133.507 3.9675 180.152 10.588  176.602 14.675  184.006 15.291  132.152 5.5523 134.862 5.6689 -2.710236      7.935035  
1 1 1 -11 11  5  f 79.676  2.3839 63.753  3.7986  64.509  5.3917  63.009  5.3526  80.146  3.3637 79.207  3.3789 0.9389038      4.767720  
1 1 1 -11 11  6  o 139.320 5.9487 199.679 16.575  199.679 23.461  199.679 23.421  139.316 8.4202 139.323 8.4053 -0.6896973E-02 11.89740  
1 1 1 -11 11  7  o 59.131  1.7695 35.063  2.0926  35.218  2.9686  34.909  2.9503  59.262  2.5046 59.001  2.5002 0.2607803      3.538971  
1 1 1 -11 11  8  f 75.821  2.2660 57.516  3.4223  55.028  4.5999  60.600  5.1217  74.004  3.1079 77.637  3.2985 -3.632904      4.531950  
1 1 1 -11 11  9  o 116.325 3.4902 136.776 8.1077  142.326 11.869  131.919 11.102  118.511 5.0075 114.139 4.8632 4.372238       6.980385  
1 1 1 -11 11  10 o 60.879  2.5778 37.205  3.1387  37.205  3.1387  ?       ?       60.879  2.5778 ?       ?      ?              ?         
1 1 1 -11 11  11 o 211.405 6.5176 467.013 27.449  444.934 36.910  494.334 41.058  206.126 8.9532 216.684 9.4741 -10.55798      13.03524  
1 1 1 -11 11  12 o 195.569 6.0165 398.135 23.440  378.966 31.514  421.871 35.069  190.566 8.2686 200.572 8.7421 -10.00616      12.03304  
1 1 1 -11 11  13 o 143.628 4.3604 213.012 12.524  211.523 17.567  214.551 17.861  143.140 6.1364 144.116 6.1966 -0.9763336     8.720858  
1 1 1 -11 11  14 o 56.111  2.4146 31.855  2.7090  32.852  3.8734  30.900  3.7903  56.974  3.3993 55.249  3.4302 1.724941       4.829215  
1 1 1 -11 11  15 o 94.156  2.8541 90.621  5.3745  90.989  7.5908  90.251  7.6107  94.354  4.0225 93.957  4.0501 0.3974686      5.708212  
1 1 1 -11 11  16 o 40.345  1.7132 16.512  1.3240  16.241  2.2066  16.665  1.6551  40.022  2.7567 40.669  2.0348 -0.6468239     3.426356  
1 1 1 -11 11  17 o 71.775  2.2030 52.685  3.1577  51.590  4.3318  53.927  4.6128  71.015  3.0499 72.535  3.1797 -1.520302      4.405984  
1 1 1 -11 11  18 o 68.654  2.6606 49.803  3.4619  51.286  4.3082  47.100  5.8161  70.607  3.0508 66.701  4.3598 3.906029       5.321252  
1 1 1 -11 11  19 o 10.382  2.7868 0.5544  0.7158  0.1899  0.8205  1.7152  1.4643  7.7325  3.2151 13.032  4.5527 -5.299441      5.573524  
1 1 1 -11 11  20 o 29.845  1.2287 9.0823  0.7045  9.2014  0.8850  8.8762  1.1641  30.176  1.4665 29.515  1.9720 0.6616020      2.457489  
1 1 1 -11 11  21 o 38.414  1.3396 14.499  0.9823  13.210  1.1988  17.134  1.7137  36.020  1.6640 40.808  2.0997 -4.788662      2.679178  
1 1 1 -11 11  22 o 42.923  1.4630 18.066  1.2206  23.674  2.0400  14.939  1.5233  47.797  2.1341 38.048  2.0018 9.748646       2.926012  
1 1 1 -11 11  23 o 37.824  1.5762 14.705  1.1513  16.079  1.9258  13.941  1.4363  38.977  2.4704 36.671  1.9584 2.306095       3.152492  
1 1 1 -11 11  25 o 14.312  3.5954 0.0000  0.0000  ?       ?       2.5559  1.0287  ?       ?      14.312  3.5954 ?              ?         
1 1 1 -11 11  26 o 13.854  1.3405 1.3170  0.2829  0.9351  0.3047  3.7060  0.7621  9.2660  1.7083 18.441  2.0662 -9.175323      2.680947  
1 1 1 -11 11  27 o 22.785  1.3786 5.4831  0.6282  5.4831  0.6282  ?       ?       22.785  1.3786 ?       ?      ?              ?         
1 1 1 -11 11  28 o 8.0815  2.1226 0.5383  0.6264  1.6579  0.7807  -1.4853 1.0496  10.773  3.3073 5.3902  2.6616 5.382695       4.245252  
1 1 1 -11 11  30 o 7.7477  1.4620 0.9235  0.3031  1.2093  0.3308  -0.5713 0.7564  10.414  1.5881 5.0811  2.4551 5.333255       2.923966  
1 1 1 -11 11  31 o 4.4960  1.5152 -0.1534 0.3057  -0.0515 0.3322  -0.7170 0.7812  4.1148  1.8672 4.8772  2.3869 -0.7624755     3.030476  
1 1 1 -11 12  1  o 27.471  0.9643 7.5311  0.5287  7.2474  0.7200  7.8631  0.7788  26.912  1.3378 28.031  1.3891 -1.119225      1.928550  
1 1 1 -11 12  2  o 36.140  1.1478 13.074  0.8296  13.274  1.1756  12.875  1.1708  36.416  1.6142 35.863  1.6323 0.5525284      2.295646  
1 1 1 -11 12  3  o 18.360  0.8389 3.3601  0.3067  3.8288  0.4477  2.9455  0.4210  19.562  1.1443 17.157  1.2270 2.404715       1.677767  
1 1 1 -11 12  4  o 43.760  1.9042 19.088  1.6530  20.105  2.5293  18.330  2.1840  44.764  2.8251 42.756  2.5540 2.008675       3.808422  
1 1 1 -11 12  5  o 68.249  2.8826 46.920  3.9345  46.342  5.5345  47.512  5.5942  67.823  4.0801 68.674  4.0730 -0.8516006     5.765161  
1 1 1 -11 12  6  o 76.297  2.2740 58.471  3.4680  57.599  4.8113  59.413  5.0034  75.710  3.1775 76.884  3.2539 -1.174240      4.547971  
1 1 1 -11 12  7  f 41.481  1.3024 17.143  1.0749  16.368  1.4362  18.128  1.6207  40.425  1.7764 42.538  1.9050 -2.112480      2.604703  
1 1 1 -11 12  8  o 219.859 6.7799 507.345 29.795  497.287 41.299  518.262 43.027  217.701 9.4852 222.018 9.6901 -4.316284      13.55975  
1 1 1 -11 12  9  o 119.375 3.5654 143.784 8.4727  136.177 11.342  153.390 12.745  115.875 4.8939 122.874 5.1863 -6.999718      7.130774  
1 1 1 -11 12  10 o 85.103  2.5434 72.400  4.3002  68.351  5.7014  77.743  6.5490  82.388  3.4601 87.817  3.7288 -5.428879      5.086837  
1 1 1 -11 12  11 o 136.849 4.1153 191.068 11.246  185.278 15.394  197.693 16.468  134.684 5.7151 139.015 5.9229 -4.331589      8.230618  
1 1 1 -11 12  12 o 97.784  2.9372 96.787  5.7336  101.129 8.4274  93.045  7.8232  99.796  4.2223 95.771  4.0843 4.024712       5.874495  
1 1 1 -11 12  13 o 19.459  1.4372 3.2514  0.4241  2.9988  0.4595  4.7044  1.1021  17.301  1.3281 21.617  2.5491 -4.315346      2.874339  
1 1 1 -11 12  14 o 73.475  2.2332 54.671  3.2809  56.113  4.7003  53.300  4.5819  74.420  3.1580 72.531  3.1586 1.889694       4.466466  
1 1 1 -11 12  15 f 24.814  1.2202 6.2984  0.5615  6.4924  0.6830  5.8944  0.9859  25.439  1.3424 24.189  2.0380 1.250566       2.440444  
1 1 1 -11 12  16 o 51.359  1.9204 27.080  1.9537  24.050  2.8512  29.762  2.6824  48.552  2.9362 54.166  2.4761 -5.613583      3.840851  
1 1 1 -11 12  17 o 59.066  2.7071 36.277  3.1925  38.669  4.6826  34.200  4.3639  60.868  3.8465 57.265  3.8103 3.603195       5.414252  
1 1 1 -11 12  18 o 39.004  1.3718 15.229  1.0619  18.094  1.6013  12.979  1.4189  42.249  1.8951 35.759  1.9839 6.490166       2.743573  
1 1 1 -11 12  19 o 24.883  1.1922 6.1519  0.5323  5.9995  0.6237  6.5604  1.0213  24.399  1.2781 25.368  2.0129 -0.9695816     2.384420  
1 1 1 -11 12  20 o 13.293  1.2776 1.7853  0.3397  1.7853  0.3397  ?       ?       13.293  1.2776 ?       ?      ?              ?         
1 1 1 -11 12  21 o 39.355  1.3624 15.688  1.0649  18.354  1.6131  13.630  1.4176  42.289  1.9073 36.422  1.9461 5.866135       2.724895  
1 1 1 -11 12  22 o 28.057  1.4459 8.0126  0.8114  8.0126  0.8114  ?       ?       28.057  1.4459 ?       ?      ?              ?         
1 1 1 -11 12  23 f 20.804  1.3079 4.8228  0.5002  5.7790  0.6418  3.3438  0.7982  23.804  1.3481 17.804  2.2417 6.000408       2.615835  
1 1 1 -11 12  24 o 12.262  1.3687 2.6502  0.4368  3.9481  0.4929  -2.0936 0.9423  19.636  1.2550 4.8870  2.4328 14.74932       2.737458  
1 1 1 -11 12  25 f 24.439  1.1823 6.3761  0.5650  7.1094  0.7568  5.4530  0.8491  26.199  1.4444 22.680  1.8721 3.518974       2.364513  
1 1 1 -11 12  26 o 15.590  1.6494 3.2719  0.4025  3.9529  0.4848  1.7606  0.7223  19.489  1.2438 11.691  3.0553 7.798385       3.298737  
1 1 1 -11 12  27 o 11.533  2.2906 1.2314  0.6850  -0.1962 0.8504  3.8701  1.1561  6.2706  2.8942 16.796  3.5511 -10.52569      4.581138  
1 1 1 -11 12  29 o 13.478  2.3143 2.6796  0.6133  2.4663  0.9875  2.8135  0.7824  12.296  3.7085 14.660  2.7697 -2.363243      4.628615  
1 1 1 -11 12  30 o 20.717  1.3303 4.6097  0.5512  4.6097  0.5512  ?       ?       20.717  1.3303 ?       ?      ?              ?         
1 1 1 -11 12  31 o 7.4537  1.5603 0.8840  0.3298  1.1744  0.3602  -0.6257 0.8212  9.8320  1.8995 5.0755  2.4761 4.756495       3.120700  
1 1 1 -11 13  1  o 71.167  2.1174 50.407  2.9933  47.280  3.9643  54.552  4.5653  68.633  2.8880 73.701  3.0972 -5.068710      4.234775  
1 1 1 -11 13  2  o 52.428  1.9476 28.095  1.9860  25.107  3.1013  30.172  2.5857  49.997  3.1015 54.859  2.3567 -4.861919      3.895271  
1 1 1 -11 13  3  o 41.652  1.8373 17.416  1.5294  16.749  2.1719  18.072  2.1541  40.857  2.6579 42.446  2.5375 -1.589420      3.674649  
1 1 1 -11 13  4  o 33.813  1.1250 11.280  0.7530  10.347  0.9830  12.604  1.1713  32.148  1.5289 35.478  1.6507 -3.330318      2.249938  
1 1 1 -11 13  5  o 40.651  1.2684 16.518  1.0296  15.974  1.4082  17.142  1.5090  39.936  1.7631 41.367  1.8239 -1.431126      2.536789  
1 1 1 -11 13  6  o 60.299  2.5568 36.488  3.0835  36.488  3.0835  ?       ?       60.299  2.5568 ?       ?      ?              ?         
1 1 1 -11 13  7  f 111.495 3.3360 123.718 7.3401  113.333 9.4934  139.154 11.574  105.846 4.4845 117.143 4.9401 -11.29642      6.672005  
1 1 1 -11 13  8  o 146.215 4.3960 217.082 12.778  204.469 16.991  233.505 19.388  141.473 6.0051 150.956 6.4217 -9.482971      8.791997  
1 1 1 -11 13  9  o 41.821  1.3037 17.510  1.0897  17.136  1.5085  17.918  1.5760  41.356  1.8238 42.287  1.8635 -0.9309273     2.607415  
1 1 1 -11 13  10 o 59.533  1.7890 35.461  2.1237  33.883  2.8724  37.364  3.1542  58.084  2.4727 60.982  2.5862 -2.898220      3.578026  
1 1 1 -11 13  11 o 70.946  3.0253 50.943  4.2752  48.899  5.7483  53.474  6.3954  69.396  4.1417 72.496  4.4109 -3.099686      6.050580  
1 1 1 -11 13  12 o 49.969  2.1802 25.085  2.1626  24.171  2.8665  26.293  3.2949  48.943  2.9284 50.996  3.2306 -2.053253      4.360307  
1 1 1 -11 13  13 f 89.266  2.7035 81.127  4.8223  83.978  7.0033  78.557  6.6499  90.739  3.8590 87.793  3.7873 2.946243       5.406992  
1 1 1 -11 13  14 o 23.956  1.3394 5.7572  0.6417  5.7572  0.6417  ?       ?       23.956  1.3394 ?       ?      ?              ?         
1 1 1 -11 13  15 o 32.798  1.6084 10.821  1.0550  10.821  1.0550  ?       ?       32.798  1.6084 ?       ?      ?              ?         
1 1 1 -11 13  16 o 13.306  3.0646 1.7119  0.8575  1.5555  1.0028  2.1372  1.6539  12.188  3.7496 14.425  4.8484 -2.237126      6.129168  
1 1 1 -11 13  17 f 18.462  1.2508 2.6789  0.3458  2.3591  0.3715  4.7512  0.9456  15.318  1.2126 21.607  2.1881 -6.289394      2.501650  
1 1 1 -11 13  18 o 21.364  1.6698 5.2299  0.5487  5.6268  0.6209  3.8129  1.1731  23.624  1.3140 19.104  3.0702 4.520306       3.339579  
1 1 1 -11 13  19 o 38.735  1.3857 15.364  1.0681  17.319  1.5265  13.487  1.4952  41.199  1.8526 36.271  2.0611 4.928288       2.771329  
1 1 1 -11 13  20 o 6.0541  1.8117 -0.1873 0.2387  -0.2813 0.2508  0.7190  0.7785  3.1814  1.4995 8.9267  3.2985 -5.745384      3.623302  
1 1 1 -11 13  21 o 16.780  2.3786 0.0000  0.0000  ?       ?       2.9423  0.7983  ?       ?      16.780  2.3786 ?              ?         
1 1 1 -11 13  22 o 37.957  2.4061 15.240  1.8266  15.240  1.8266  ?       ?       37.957  2.4061 ?       ?      ?              ?         
1 1 1 -11 13  23 o 11.916  1.4615 1.4620  0.3483  1.4620  0.3483  ?       ?       11.916  1.4615 ?       ?      ?              ?         
1 1 1 -11 13  24 o 15.003  1.2994 2.3124  0.3899  2.3124  0.3899  ?       ?       15.003  1.2994 ?       ?      ?              ?         
1 1 1 -11 13  25 o 15.007  1.4820 2.1663  0.3497  1.9765  0.3836  3.1016  0.8514  13.730  1.3968 16.283  2.6143 -2.553230      2.964074  
1 1 1 -11 13  26 o 23.737  1.9281 6.5580  0.8966  5.7120  1.1368  7.9509  1.4587  21.979  2.5860 25.495  2.8607 -3.515785      3.856290  
1 1 1 -11 13  27 o 4.8997  1.6436 -0.3868 0.2869  -0.5112 0.3119  0.2980  0.7319  3.1106  1.5190 6.6887  2.9151 -3.578070      3.287112  
1 1 1 -11 13  28 o 18.135  2.2599 0.0000  0.0000  ?       ?       3.9237  0.8196  ?       ?      18.135  2.2599 ?              ?         
1 1 1 -11 13  29 o 6.5651  2.0721 0.5350  0.3037  0.5350  0.3037  ?       ?       6.5651  2.0721 ?       ?      ?              ?         
1 1 1 -11 14  1  o 95.075  4.0346 90.817  7.6021  84.228  9.9719  99.961  11.747  91.070  5.4748 99.081  5.9279 -8.010490      8.069298  
1 1 1 -11 14  2  o 69.444  2.0736 48.407  2.8782  47.474  3.9871  49.421  4.1591  68.750  2.8997 70.138  2.9649 -1.388351      4.147192  
1 1 1 -11 14  3  o 121.509 3.6256 147.935 8.7270  137.524 11.434  162.467 13.508  116.520 4.9063 126.498 5.3392 -9.977989      7.251118  
1 1 1 -11 14  4  o 134.813 4.0361 182.741 10.776  169.676 14.103  201.067 16.703  129.197 5.4581 140.428 5.9473 -11.23090      8.072218  
1 1 1 -11 14  5  o 39.130  1.2563 15.213  0.9760  14.363  1.2909  16.349  1.4913  37.866  1.7046 40.394  1.8460 -2.527649      2.512630  
1 1 1 -11 14  6  o 32.963  1.0827 10.687  0.7046  9.7499  0.9119  12.075  1.1098  31.205  1.4611 34.722  1.5982 -3.516911      2.165412  
1 1 1 -11 14  7  o 123.933 3.7099 153.552 9.0806  141.247 11.775  171.607 14.263  117.998 4.9896 129.867 5.4915 -11.86959      7.419761  
1 1 1 -11 14  8  o 30.332  1.0457 9.1243  0.6297  8.5274  0.8320  9.9246  0.9635  29.183  1.4255 31.480  1.5303 -2.296989      2.091313  
1 1 1 -11 14  9  o 57.970  1.7598 32.719  1.9926  29.235  2.5117  38.635  3.2730  53.953  2.3276 61.986  2.6401 -8.032444      3.519688  
1 1 1 -11 14  10 o 99.392  4.2814 102.052 8.4973  99.154  11.634  105.366 12.441  97.946  5.9389 100.839 6.1686 -2.892677      8.562819  
1 1 1 -11 14  11 o 63.701  1.9330 40.230  2.4328  36.804  3.1569  45.241  3.8175  60.439  2.6117 66.962  2.8505 -6.523373      3.866016  
1 1 1 -11 14  12 o 55.583  1.7028 30.934  1.8827  29.201  2.5102  33.162  2.8464  53.830  2.3316 57.335  2.4822 -3.504799      3.405524  
1 1 1 -11 14  13 o 11.360  1.4298 0.0000  0.0000  ?       ?       1.2954  0.3249  ?       ?      11.360  1.4298 ?              ?         
1 1 1 -11 14  14 o 43.116  1.4616 18.738  1.2569  20.768  1.8190  16.883  1.7388  45.360  2.0051 40.873  2.1270 4.486469       2.923102  
1 1 1 -11 14  15 o 22.676  2.5736 5.8939  0.9960  6.6043  1.2013  4.3316  1.7814  25.494  2.3560 19.857  4.5764 5.637463       5.147230  
1 1 1 -11 14  16 o 8.9913  1.8423 0.8456  0.2723  0.8858  0.2883  0.5139  0.8283  9.3711  1.5384 8.6114  3.3482 0.7597456      3.684694  
1 1 1 -11 14  17 f 38.020  1.3993 14.714  1.0578  16.900  1.5251  12.687  1.4684  40.777  1.8701 35.263  2.0821 5.513905       2.798623  
1 1 1 -11 14  18 o 46.387  1.8848 22.608  1.6347  23.068  2.0016  21.686  2.8326  47.437  2.1098 45.337  3.1240 2.099903       3.769668  
1 1 1 -11 14  19 o 19.705  1.6596 4.7319  0.5300  6.2587  0.6771  2.3169  0.8515  24.865  1.3615 14.546  3.0270 10.31834       3.319137  
1 1 1 -11 14  20 o 5.7618  1.7920 -0.6005 0.2607  -0.7555 0.2755  0.7265  0.8060  2.5628  1.2813 8.9608  3.3472 -6.397985      3.584071  
1 1 1 -11 14  21 o 41.403  1.9635 18.419  1.6179  18.306  2.1824  18.556  2.4107  41.406  2.6353 41.399  2.9115 0.6759644E-02  3.927029  
1 1 1 -11 14  22 o 25.623  1.4469 6.7424  0.7415  6.7424  0.7415  ?       ?       25.623  1.4469 ?       ?      ?              ?         
1 1 1 -11 14  23 o 21.912  1.3022 5.3673  0.5116  5.8947  0.6229  4.2740  0.8968  23.954  1.3001 19.871  2.2566 4.082500       2.604332  
1 1 1 -11 14  25 f 15.802  2.2745 2.0060  0.7859  0.1814  0.8971  8.0267  1.6297  6.9779  3.1217 24.626  3.3089 -17.64845      4.549009  
1 1 1 -11 14  26 o 18.744  1.2936 3.7985  0.4253  3.6966  0.4941  4.0897  0.8356  18.708  1.3206 18.780  2.2247 -0.7197762E-01 2.587122  
1 1 1 -11 14  28 o 13.171  1.7247 2.0904  0.3455  2.0360  0.3837  2.3241  0.7948  13.714  1.3987 12.629  3.1530 1.085639       3.449332  
1 1 1 -11 14  29 o 4.7345  1.5947 -0.2085 0.3014  -0.2794 0.3316  0.1285  0.7228  3.5874  1.7045 5.8816  2.6957 -2.294148      3.189426  
1 1 1 -11 15  2  o 76.710  2.2839 58.321  3.4627  53.808  4.5005  64.870  5.4209  73.149  3.0762 80.271  3.3766 -7.121674      4.567811  
1 1 1 -11 15  3  o 46.453  1.4232 21.370  1.3103  19.807  1.7192  23.536  2.0240  44.455  1.9337 48.451  2.0887 -3.996151      2.846353  
1 1 1 -11 15  4  o 48.186  1.4716 23.277  1.4181  23.115  1.9920  23.443  2.0192  48.018  2.0743 48.355  2.0879 -0.3378448     2.943124  
1 1 1 -11 15  5  o 193.434 5.9241 381.589 22.556  347.943 28.973  433.363 35.940  183.242 7.9057 203.627 8.8250 -20.38528      11.84824  
1 1 1 -11 15  6  o 105.170 4.4675 0.0000  0.0000  ?       ?       111.995 9.3970  ?       ?      105.170 4.4675 ?              ?         
1 1 1 -11 15  7  o 81.662  2.4410 66.018  3.9278  60.372  5.0587  74.589  6.2327  77.386  3.2685 85.937  3.6263 -8.550705      4.881923  
1 1 1 -11 15  8  o 115.690 5.0413 136.983 11.462  124.890 14.667  155.952 18.371  109.572 6.6930 121.809 7.5407 -12.23702      10.08261  
1 1 1 -11 15  9  o 34.499  1.1795 11.587  0.7969  10.338  1.0099  13.648  1.2972  32.112  1.5724 36.885  1.7584 -4.772682      2.358928  
1 1 1 -11 15  10 o 103.490 3.1239 107.807 6.3820  99.171  8.2652  120.558 10.043  98.558  4.1931 108.422 4.6317 -9.864433      6.247741  
1 1 1 -11 15  11 o 37.510  1.2542 13.995  0.9347  12.936  1.2384  15.398  1.4250  35.882  1.7256 39.138  1.8205 -3.255848      2.508334  
1 1 1 -11 15  12 o 68.390  2.0726 47.106  2.8149  44.145  3.7238  51.053  4.2997  65.945  2.8235 70.835  3.0351 -4.889870      4.145297  
1 1 1 -11 15  13 o 69.296  3.0573 49.355  4.1860  44.954  5.4321  55.789  6.5680  65.688  4.1348 72.904  4.5046 -7.216377      6.114507  
1 1 1 -11 15  14 o 59.432  1.8161 35.964  2.1566  35.029  2.9713  37.005  3.1349  58.632  2.5339 60.232  2.6024 -1.600094      3.632184  
1 1 1 -11 15  15 o 23.744  1.3515 4.9861  0.4832  6.8916  1.2537  4.6536  0.5237  25.974  2.4135 21.514  1.2172 4.460148       2.703036  
1 1 1 -11 15  16 o 33.481  1.2887 11.534  0.8499  12.577  1.1437  10.248  1.2703  35.247  1.6224 31.715  2.0026 3.531853       2.577326  
1 1 1 -11 15  17 o 13.728  3.0907 0.0000  0.0000  ?       ?       2.0559  0.8281  ?       ?      13.728  3.0907 ?              ?         
1 1 1 -11 15  18 o 19.016  2.3737 3.3869  0.4261  3.3106  0.4387  4.6616  1.7927  18.107  1.2115 19.924  4.5902 -1.816628      4.747405  
1 1 1 -11 15  19 o 16.658  2.5746 0.0000  0.0000  ?       ?       2.9222  0.8578  ?       ?      16.658  2.5746 ?              ?         
1 1 1 -11 15  20 o 11.114  1.4681 2.0451  0.4084  2.9044  0.4533  -1.6628 0.9415  16.896  1.3413 5.3320  2.6120 11.56408       2.936260  
1 1 1 -11 15  21 o 23.376  1.2058 5.6480  0.5254  5.6270  0.6372  5.6926  0.9285  23.456  1.3582 23.296  1.9929 0.1598854      2.411689  
1 1 1 -11 15  23 o 17.703  2.3102 4.4224  0.5111  4.6581  0.5493  2.9020  1.3949  21.250  1.2925 14.157  4.4359 7.092923       4.620407  
1 1 1 -11 15  24 o 11.552  2.0729 1.2855  0.5936  3.6225  0.9915  -0.0198 0.7411  16.878  3.0491 6.2255  2.8089 10.65206       4.145757  
1 1 1 -11 15  25 o 8.1284  1.2510 0.9500  0.3234  1.5861  0.3544  -2.2161 0.7907  12.222  1.4500 4.0351  2.0391 8.186621       2.502068  
1 1 1 -11 15  26 o 7.3654  1.8421 0.6612  0.3056  0.6989  0.3347  0.4722  0.7492  7.6460  2.1177 7.0848  3.0148 0.5611281      3.684253  
1 1 1 -11 15  27 o 8.3041  3.1856 0.0000  0.0000  ?       ?       0.9912  0.7441  ?       ?      8.3041  3.1856 ?              ?         
1 1 1 -11 15  28 o 9.5723  1.9151 1.3853  0.4023  1.5724  0.4630  0.8090  0.8124  11.438  2.1026 7.7064  3.2014 3.731814       3.830137  
1 1 1 -11 15  29 o 8.1123  1.8625 0.3231  0.3008  -0.0173 0.3253  2.3359  0.7909  4.1761  1.8737 12.048  3.2194 -7.872342      3.724980  
1 1 1 -11 16  1  o 46.111  1.4206 21.257  1.3073  20.519  1.7803  22.120  1.9259  45.248  1.9673 46.975  2.0500 -1.727257      2.841256  
1 1 1 -11 16  2  o 83.189  2.4768 68.613  4.0706  63.161  5.2833  76.577  6.3855  79.214  3.3348 87.164  3.6629 -7.949623      4.953589  
1 1 1 -11 16  3  f 84.040  2.5155 69.670  4.1600  63.282  5.3368  79.563  6.6412  79.269  3.3662 88.810  3.7390 -9.540962      5.031065  
1 1 1 -11 16  4  o 135.549 5.7817 0.0000  0.0000  ?       ?       188.040 15.674  ?       ?      135.549 5.7817 ?              ?         
1 1 1 -11 16  5  o 101.357 3.0354 103.531 6.1208  97.637  8.1654  111.091 9.2474  98.132  4.1604 104.582 4.4211 -6.450432      6.070872  
1 1 1 -11 16  6  o 54.635  2.3505 29.922  2.5475  28.480  3.3619  31.868  3.9040  53.126  3.1641 56.145  3.4767 -3.019329      4.700964  
1 1 1 -11 16  7  o 84.342  3.6186 71.624  6.0072  65.680  7.7177  80.759  9.5685  80.112  4.8168 88.573  5.4015 -8.461029      7.237245  
1 1 1 -11 16  8  f 52.740  1.6142 27.893  1.6984  26.823  2.3067  29.160  2.5101  51.646  2.2332 53.835  2.3313 -2.188732      3.228307  
1 1 1 -11 16  9  o 39.335  1.7940 15.541  1.4113  15.541  1.4113  ?       ?       39.335  1.7940 ?       ?      ?              ?         
1 1 1 -11 16  10 o 98.273  2.9951 99.219  5.8685  95.032  7.9332  104.278 8.7212  96.066  4.1290 100.479 4.3398 -4.412773      5.990212  
1 1 1 -11 16  11 o 12.607  1.9690 1.4663  0.3198  1.8822  1.0101  1.4199  0.3372  13.324  3.6740 11.891  1.4176 1.432089       3.937974  
1 1 1 -11 16  12 o 105.044 4.9432 122.578 10.256  112.708 13.312  136.992 16.087  100.538 6.6203 109.549 7.3425 -9.010559      9.886442  
1 1 1 -11 16  13 o 69.503  2.1345 49.272  2.9500  46.221  3.9251  53.233  4.4720  67.109  2.9244 71.898  3.1099 -4.789581      4.268972  
1 1 1 -11 16  14 f 36.710  1.6891 0.0000  0.0000  ?       ?       13.624  1.2401  ?       ?      36.710  1.6891 ?              ?         
1 1 1 -11 16  15 o 20.487  1.2305 0.0000  0.0000  ?       ?       4.2275  0.5042  ?       ?      20.487  1.2305 ?              ?         
1 1 1 -11 16  16 o 36.135  1.6908 0.0000  0.0000  ?       ?       13.271  1.2219  ?       ?      36.135  1.6908 ?              ?         
1 1 1 -11 16  17 o 10.394  1.6620 1.5947  0.3102  1.8722  0.3365  0.0267  0.7998  13.614  1.2359 7.1740  3.0857 6.440212       3.324055  
1 1 1 -11 16  18 o 26.122  1.3682 7.0314  0.7089  8.2373  1.0214  5.9109  0.9846  28.334  1.8024 23.910  2.0590 4.424664       2.736462  
1 1 1 -11 16  19 o 5.7008  2.7316 0.0000  0.0000  ?       ?       -1.0763 0.8875  ?       ?      5.7008  2.7316 ?              ?         
1 1 1 -11 16  20 o 10.165  1.7233 1.3513  0.2884  1.4803  0.3125  0.6085  0.7500  12.046  1.2971 8.2842  3.1932 3.761539       3.446593  
1 1 1 -11 16  21 o 10.080  1.7567 1.2762  0.2856  1.3578  0.3082  0.7802  0.7598  11.491  1.3409 8.6690  3.2474 2.822080       3.513351  
1 1 1 -11 16  22 o 16.517  2.4528 2.4588  0.8482  0.7312  0.9964  7.0077  1.6168  8.8404  3.5916 24.194  3.3414 -15.35331      4.905557  
1 1 1 -11 16  23 o 16.515  1.6494 3.5368  0.4475  4.4205  0.5609  1.9885  0.7424  20.528  1.3663 12.502  3.0025 8.025904       3.298769  
1 1 1 -11 16  24 o 14.055  2.7963 0.0000  0.0000  ?       ?       2.4380  0.7582  ?       ?      14.055  2.7963 ?              ?         
1 1 1 -11 16  25 o 5.9204  2.0799 0.3849  0.3060  0.3849  0.3060  ?       ?       5.9204  2.0799 ?       ?      ?              ?         
1 1 1 -11 16  26 o 20.495  1.3357 4.4865  0.5475  4.4865  0.5475  ?       ?       20.495  1.3357 ?       ?      ?              ?         
1 1 1 -11 16  27 o 16.445  1.8102 3.2541  0.4575  3.0948  0.5113  3.8927  1.0238  16.730  1.5282 16.160  3.2820 0.5706806      3.620387  
1 1 1 -11 16  28 o 9.3533  2.1589 1.1134  0.3960  1.1134  0.3960  ?       ?       9.3533  2.1589 ?       ?      ?              ?         
1 1 1 -11 17  1  o 73.271  2.1893 53.715  3.1907  50.605  4.2522  57.723  4.8268  70.878  2.9997 75.663  3.1897 -4.785072      4.378575  
1 1 1 -11 17  2  o 117.522 3.5366 138.532 8.1951  126.898 10.575  156.023 12.967  111.583 4.7386 123.461 5.2513 -11.87876      7.073198  
1 1 1 -11 17  3  o 88.431  3.7452 0.0000  0.0000  ?       ?       79.198  6.6239  ?       ?      88.431  3.7452 ?              ?         
1 1 1 -11 17  4  o 62.609  2.6716 39.204  3.3047  36.499  4.2945  43.131  5.1747  60.042  3.5763 65.176  3.9698 -5.134155      5.343151  
1 1 1 -11 17  5  o 89.194  2.6828 78.806  4.6946  71.409  5.9794  90.695  7.5802  83.947  3.5614 94.440  4.0132 -10.49276      5.365591  
1 1 1 -11 17  6  o 70.007  2.1106 49.412  2.9503  47.835  4.0358  51.222  4.3238  68.823  2.9320 71.192  3.0367 -2.369316      4.221168  
1 1 1 -11 17  7  f 80.785  2.4303 65.760  3.9009  61.748  5.1718  71.055  5.9411  77.995  3.3155 83.575  3.5544 -5.579414      4.860651  
1 1 1 -11 17  8  o 59.679  1.8117 35.275  2.1284  32.133  2.7336  40.112  3.3917  56.407  2.4231 62.950  2.6940 -6.542870      3.623388  
1 1 1 -11 17  9  o 57.246  1.7525 33.000  1.9996  31.368  2.6956  34.997  2.9817  55.695  2.4199 58.797  2.5356 -3.101543      3.505020  
1 1 1 -11 17  10 o 58.559  2.5720 34.657  2.9726  31.223  3.8427  39.775  4.6906  55.091  3.4876 62.028  3.7811 -6.936901      5.143931  
1 1 1 -11 17  11 o 74.082  2.2704 56.176  3.3495  53.383  4.4939  59.667  5.0243  72.082  3.1172 76.082  3.3019 -4.000305      4.540859  
1 1 1 -11 17  12 o 39.004  1.2523 15.367  0.9767  15.094  1.3672  15.652  1.3959  38.650  1.7687 39.357  1.7733 -0.7075081     2.504584  
1 1 1 -11 17  13 o 15.981  1.2126 2.5691  0.3876  2.5691  0.3876  ?       ?       15.981  1.2126 ?       ?      ?              ?         
1 1 1 -11 17  14 o 21.563  0.9310 4.5508  0.3955  3.8207  0.5107  5.6452  0.6253  19.466  1.3118 23.661  1.3213 -4.194191      1.861943  
1 1 1 -11 17  15 o 31.046  1.9451 9.8589  1.2078  9.8589  1.2078  ?       ?       31.046  1.9451 ?       ?      ?              ?         
1 1 1 -11 17  16 o 23.005  1.2823 5.3503  0.5900  5.3503  0.5900  ?       ?       23.005  1.2823 ?       ?      ?              ?         
1 1 1 -11 17  17 o 8.4090  1.9076 0.7403  0.2796  0.7806  0.2946  0.3745  0.8875  8.5764  1.7775 8.2417  3.3758 0.3347826      3.815171  
1 1 1 -11 17  18 o 7.7975  1.7160 0.6972  0.2564  0.7766  0.2726  0.0885  0.7546  8.5667  1.6501 7.0284  3.0092 1.538392       3.431963  
1 1 1 -11 17  20 o 5.7313  2.7006 0.0000  0.0000  ?       ?       -0.6843 0.8124  ?       ?      5.7313  2.7006 ?              ?         
1 1 1 -11 17  21 o 15.910  2.1768 3.3571  0.9201  6.5430  1.2263  -0.7461 1.3917  24.283  2.5250 7.5370  3.5465 16.74612       4.353584  
1 1 1 -11 17  22 o 17.397  2.3480 0.0000  0.0000  ?       ?       3.4569  0.8170  ?       ?      17.397  2.3480 ?              ?         
1 1 1 -11 17  23 o 14.657  1.4328 2.1085  0.3338  1.9409  0.3679  2.8892  0.7938  13.603  1.3523 15.711  2.5264 -2.107800      2.865527  
1 1 1 -11 17  25 o 5.7332  2.6873 0.0000  0.0000  ?       ?       -0.2407 0.7774  ?       ?      5.7332  2.6873 ?              ?         
1 1 1 -11 17  26 o 9.7161  2.0072 1.3445  0.3592  1.3239  0.3896  1.4611  0.9278  10.518  1.9236 8.9145  3.5236 1.603383       4.014481  
1 1 1 -11 17  27 o 4.8859  1.5366 0.0616  0.3084  0.2839  0.3351  -1.1688 0.7882  5.2740  2.1071 4.4978  2.2371 0.7762218      3.073215  
1 1 1 -11 18  1  o 69.036  4.1896 0.0000  0.0000  ?       ?       48.544  5.7846  ?       ?      69.036  4.1896 ?              ?         
1 1 1 -11 18  2  f 41.662  1.8354 17.227  1.5024  16.192  1.9274  18.830  2.3986  40.113  2.4025 43.212  2.7754 -3.099007      3.670800  
1 1 1 -11 18  3  o 43.601  1.9198 0.0000  0.0000  ?       ?       19.092  1.6741  ?       ?      43.601  1.9198 ?              ?         
1 1 1 -11 18  4  o 87.230  2.6221 76.853  4.5475  72.333  6.0480  82.732  6.8978  84.352  3.5850 90.109  3.8275 -5.756905      5.244252  
1 1 1 -11 18  5  f 18.085  1.2386 3.2782  0.4480  3.2782  0.4480  ?       ?       18.085  1.2386 ?       ?      ?              ?         
1 1 1 -11 18  6  o 15.793  1.1752 2.5001  0.3712  2.5001  0.3712  ?       ?       15.793  1.1752 ?       ?      ?              ?         
1 1 1 -11 18  7  o 40.034  1.2838 16.116  1.0275  16.595  1.4790  15.669  1.4285  40.608  1.8211 39.460  1.8101 1.147182       2.567613  
1 1 1 -11 18  8  o 38.132  1.7761 14.654  1.3488  12.949  1.8330  16.668  1.9920  35.717  2.5660 40.548  2.4563 -4.831242      3.552164  
1 1 1 -11 18  9  o 61.325  1.8835 37.666  2.2809  34.396  2.9551  42.486  3.5874  58.141  2.5413 64.509  2.7805 -6.367867      3.766922  
1 1 1 -11 18  10 o 41.832  1.3216 17.578  1.1006  16.622  1.4732  18.785  1.6555  40.566  1.8159 43.099  1.9206 -2.532890      2.643139  
1 1 1 -11 18  11 o 28.781  1.0292 8.2761  0.5898  7.5737  0.7901  9.1601  0.8863  27.416  1.4409 30.146  1.4701 -2.730127      2.058487  
1 1 1 -11 18  12 o 19.371  1.2391 0.0000  0.0000  ?       ?       3.7781  0.4800  ?       ?      19.371  1.2391 ?              ?         
1 1 1 -11 18  13 o 23.428  1.2952 0.0000  0.0000  ?       ?       5.5341  0.6069  ?       ?      23.428  1.2952 ?              ?         
1 1 1 -11 18  14 o 9.3971  1.1147 0.9067  0.2004  1.2032  0.2972  0.6593  0.2714  10.905  1.3625 7.8895  1.7646 3.015057       2.229424  
1 1 1 -11 18  15 o 14.881  1.4967 1.5987  0.3113  1.3812  0.3292  3.4296  0.9552  11.673  1.4103 18.089  2.6404 -6.416441      2.993422  
1 1 1 -11 18  16 f 20.511  1.2996 4.2634  0.5331  4.2634  0.5331  ?       ?       20.511  1.2996 ?       ?      ?              ?         
1 1 1 -11 18  17 f 11.635  3.8461 0.0000  0.0000  ?       ?       1.5474  1.0408  ?       ?      11.635  3.8461 ?              ?         
1 1 1 -11 18  18 o 20.483  1.3396 4.2875  0.5488  4.2875  0.5488  ?       ?       20.483  1.3396 ?       ?      ?              ?         
1 1 1 -11 18  19 o 11.927  2.3037 1.4163  0.9369  3.6701  1.1295  -3.5539 1.6773  17.512  3.3446 6.3408  3.1689 11.17145       4.607437  
1 1 1 -11 18  20 o 17.356  1.5893 3.5986  0.4407  3.9436  0.5166  2.6766  0.8445  19.568  1.3199 15.145  2.8916 4.422765       3.178635  
1 1 1 -11 18  22 o 23.982  2.0611 0.0000  0.0000  ?       ?       6.4051  0.9886  ?       ?      23.982  2.0611 ?              ?         
1 1 1 -11 18  23 o 6.0834  1.6697 0.3855  0.2815  0.5039  0.3056  -0.2763 0.7224  6.5768  2.0790 5.5900  2.6134 0.9868488      3.339494  
1 1 1 -11 18  24 o 15.156  1.5238 2.6819  0.3749  2.6698  0.4305  2.7200  0.7621  15.799  1.3625 14.513  2.7261 1.286081       3.047641  
1 1 1 -11 18  25 o 11.871  1.6397 1.5819  0.3893  1.5819  0.3893  ?       ?       11.871  1.6397 ?       ?      ?              ?         
1 1 1 -11 18  26 o 16.235  1.5975 3.3794  0.4189  3.4702  0.4876  3.1239  0.8184  17.764  1.3725 14.707  2.8852 3.057402       3.195009  
1 1 1 -11 19  1  o 47.354  1.4593 22.432  1.3764  21.102  1.8470  24.091  2.0639  45.794  2.0167 48.915  2.1097 -3.121243      2.918535  
1 1 1 -11 19  2  o 50.136  1.5367 25.086  1.5305  23.330  2.0264  27.418  2.3352  48.125  2.1054 52.147  2.2391 -4.021210      3.073441  
1 1 1 -11 19  3  o 44.146  1.3768 19.610  1.2153  19.248  1.6959  19.993  1.7424  43.728  1.9392 44.564  1.9549 -0.8358078     2.753537  
1 1 1 -11 19  5  o 14.207  1.8696 1.5522  0.3368  2.9093  1.0972  1.4111  0.3539  16.563  3.4282 11.851  1.4929 4.711493       3.739177  
1 1 1 -11 19  6  o 41.374  1.8976 17.400  1.5674  16.015  2.1840  18.871  2.2509  39.659  2.7534 43.089  2.6120 -3.429928      3.795237  
1 1 1 -11 19  7  o 24.628  0.9280 6.0923  0.4570  6.1825  0.6545  6.0065  0.6384  24.806  1.3194 24.451  1.3054 0.3544350      1.856045  
1 1 1 -11 19  8  o 52.475  1.6136 27.656  1.6800  25.618  2.2128  30.429  2.5811  50.246  2.2020 54.703  2.3592 -4.456936      3.227188  
1 1 1 -11 19  9  o 58.465  1.8063 34.492  2.0914  31.729  2.7356  38.378  3.2445  55.737  2.4540 61.193  2.6511 -5.455902      3.612523  
1 1 1 -11 19  10 o 54.902  1.7027 30.782  1.8663  29.448  2.5486  32.326  2.7406  53.639  2.3756 56.164  2.4398 -2.524445      3.405347  
1 1 1 -11 19  12 o 36.570  1.2018 13.529  0.8767  12.750  1.1893  14.456  1.2976  35.429  1.6783 37.710  1.7205 -2.280766      2.403524  
1 1 1 -11 19  13 o 29.864  1.8749 9.1247  1.1198  9.1247  1.1198  ?       ?       29.864  1.8749 ?       ?      ?              ?         
1 1 1 -11 19  14 o 49.074  3.2790 0.0000  0.0000  ?       ?       26.035  3.2183  ?       ?      49.074  3.2790 ?              ?         
1 1 1 -11 19  15 o 7.8459  1.8796 0.6579  0.2915  0.6579  0.2915  ?       ?       7.8459  1.8796 ?       ?      ?              ?         
1 1 1 -11 19  16 o 38.248  1.2672 15.052  0.9676  14.476  1.3207  15.720  1.4216  37.479  1.7620 39.017  1.8218 -1.537605      2.534454  
1 1 1 -11 19  17 o 23.461  1.0839 5.0704  0.4618  4.3457  0.5353  7.1796  0.9133  20.627  1.2976 26.296  1.7365 -5.668997      2.167815  
1 1 1 -11 19  18 f 18.018  2.0800 4.4591  0.6087  2.1033  1.0609  5.6152  0.7432  12.810  3.8400 23.227  1.5999 -10.41753      4.159946  
1 1 1 -11 19  19 o 17.927  0.8997 3.3064  0.3225  3.3796  0.4537  3.2317  0.4584  18.136  1.2508 17.718  1.2937 0.4178848      1.799453  
1 1 1 -11 19  20 o 27.349  1.5512 7.9442  0.8485  7.9442  0.8485  ?       ?       27.349  1.5512 ?       ?      ?              ?         
1 1 1 -11 19  21 o 13.542  3.0286 0.0000  0.0000  ?       ?       2.3350  0.7995  ?       ?      13.542  3.0286 ?              ?         
1 1 1 -11 19  23 o 11.478  1.4871 2.2351  0.4489  3.3748  0.5260  -0.8173 0.8608  17.654  1.4898 5.3008  2.5741 12.35366       2.974160  
1 1 1 -11 19  24 o 4.9089  2.3809 0.0000  0.0000  ?       ?       -0.6798 0.7325  ?       ?      4.9089  2.3809 ?              ?         
1 1 1 -11 19  25 o 16.890  1.4495 3.2278  0.4228  3.0066  0.4847  3.9319  0.8647  16.470  1.4715 17.311  2.4977 -0.8403740     2.898921  
1 1 1 -11 20  3  o 34.140  1.6823 11.908  1.1394  10.811  1.6676  12.868  1.5603  32.618  2.5563 35.662  2.1876 -3.044300      3.364568  
1 1 1 -11 20  4  o 23.656  0.9369 5.4710  0.4370  4.7058  0.5640  6.6206  0.6913  21.643  1.3030 25.668  1.3466 -4.024662      1.873808  
1 1 1 -11 20  5  o 39.893  1.2660 16.027  1.0089  15.335  1.3862  16.807  1.4711  38.982  1.7780 40.805  1.8026 -1.823158      2.531978  
1 1 1 -11 20  6  o 14.800  0.8567 2.1943  0.2520  2.1479  0.3364  2.2536  0.3804  14.625  1.1499 14.974  1.2701 -0.3487206     1.713352  
1 1 1 -11 20  7  o 5.3235  1.9727 0.0000  0.0000  ?       ?       0.2240  0.2789  ?       ?      5.3235  1.9727 ?              ?         
1 1 1 -11 20  8  f 18.320  0.8323 3.3275  0.3026  3.7741  0.4647  2.9989  0.3986  19.369  1.1997 17.270  1.1540 2.099525       1.664637  
1 1 1 -11 20  9  o 62.350  1.9296 40.173  2.4027  38.827  3.2921  41.708  3.5147  61.267  2.6866 63.433  2.7704 -2.166016      3.859182  
1 1 1 -11 20  10 o 32.350  1.1126 10.575  0.7169  10.845  1.0692  10.355  0.9662  32.707  1.6345 31.993  1.5101 0.7144852      2.225298  
1 1 1 -11 20  11 o 25.529  1.0699 6.6374  0.5442  6.1429  0.7828  7.0999  0.7570  24.585  1.5921 26.472  1.4298 -1.886909      2.139834  
1 1 1 -11 20  12 o 20.388  1.4786 4.5320  0.5406  4.9440  0.6551  3.6531  0.9568  22.071  1.4841 18.704  2.5578 3.367283       2.957203  
1 1 1 -11 20  13 o 31.159  1.5577 0.0000  0.0000  ?       ?       9.8980  0.9707  ?       ?      31.159  1.5577 ?              ?         
1 1 1 -11 20  14 o 29.309  1.4458 0.0000  0.0000  ?       ?       8.7538  0.8475  ?       ?      29.309  1.4458 ?              ?         
1 1 1 -11 20  16 o 21.586  1.6366 4.6965  0.5618  5.5224  1.2973  4.5059  0.6232  22.256  2.9146 20.915  1.4899 1.340406       3.273296  
1 1 1 -11 20  18 o 12.394  0.9600 1.5622  0.2359  1.8570  0.3609  1.3423  0.3117  13.401  1.3465 11.387  1.3686 2.013901       1.919936  
1 1 1 -11 20  19 o 19.780  0.9301 3.9420  0.3612  3.2283  0.4628  5.0546  0.5778  17.571  1.3168 21.988  1.3138 -4.417406      1.860152  
1 1 1 -11 20  21 o 10.734  1.5488 1.9482  0.3784  2.5629  0.4287  -0.2231 0.8057  15.521  1.3810 5.9481  2.7727 9.572457       3.097609  
1 1 1 -11 20  22 o 21.075  1.4464 5.3192  0.5661  6.9990  0.7802  3.4513  0.8227  25.359  1.5384 16.791  2.4499 8.567621       2.892876  
1 1 1 -11 20  23 o 8.0306  2.0368 0.7863  0.3278  0.7863  0.3278  ?       ?       8.0306  2.0368 ?       ?      ?              ?         
1 1 1 -11 20  24 o 16.864  1.7348 3.9552  0.4764  4.5846  0.5816  2.6727  0.8303  20.434  1.4232 13.293  3.1642 7.140503       3.469529  
1 1 1 -11 21  1  o 44.873  1.3947 20.099  1.2409  18.445  1.6299  22.381  1.9140  42.721  1.9075 47.025  2.0351 -4.303532      2.789346  
1 1 1 -11 21  2  o 53.253  1.6313 28.807  1.7369  29.220  2.4953  28.420  2.4190  53.615  2.3271 52.891  2.2868 0.7245636      3.262620  
1 1 1 -11 21  3  o 37.789  1.2037 14.416  0.9096  14.302  1.2934  14.529  1.2795  37.637  1.7182 37.941  1.6862 -0.3047714     2.407374  
1 1 1 -11 21  4  o 61.167  1.8717 38.161  2.2816  36.242  3.0732  40.518  3.4056  59.498  2.5826 62.836  2.7099 -3.338116      3.743433  
1 1 1 -11 21  5  o 50.574  1.5702 25.898  1.5812  24.321  2.1185  27.883  2.3759  48.870  2.1675 52.279  2.2723 -3.409714      3.140312  
1 1 1 -11 21  7  o 40.284  1.3025 16.472  1.0482  16.906  1.5253  16.083  1.4430  40.776  1.8703 39.792  1.8132 0.9844284      2.604918  
1 1 1 -11 21  8  o 29.960  1.4727 9.0764  0.8824  9.0764  0.8824  ?       ?       29.960  1.4727 ?       ?      ?              ?         
1 1 1 -11 21  9  o 29.101  1.4393 8.0385  0.7657  7.1876  0.8955  10.351  1.4764  26.571  1.6851 31.631  2.3338 -5.059486      2.878620  
1 1 1 -11 21  10 o 20.923  1.4172 4.6228  0.5319  4.8060  0.6344  4.1888  0.9762  21.770  1.4570 20.076  2.4312 1.693357       2.834403  
1 1 1 -11 21  12 o 25.109  0.9821 6.4108  0.4910  6.3117  0.7259  6.4944  0.6667  24.910  1.4571 25.307  1.3171 -0.3969841     1.964158  
1 1 1 -11 21  13 o 33.529  1.1577 11.446  0.7715  12.319  1.1721  10.779  1.0249  34.618  1.6928 32.440  1.5796 2.178379       2.315363  
1 1 1 -11 21  14 o 27.359  1.7767 0.0000  0.0000  ?       ?       7.7637  0.9722  ?       ?      27.359  1.7767 ?              ?         
1 1 1 -11 21  16 o 21.884  2.3908 0.0000  0.0000  ?       ?       5.2320  1.0464  ?       ?      21.884  2.3908 ?              ?         
1 1 1 -11 21  18 o 10.305  1.6404 1.1418  0.3381  1.1418  0.3381  ?       ?       10.305  1.6404 ?       ?      ?              ?         
1 1 1 -11 21  19 o 13.403  1.3600 1.8880  0.3646  1.8880  0.3646  ?       ?       13.403  1.3600 ?       ?      ?              ?         
1 1 1 -11 21  20 o 5.7485  1.7529 0.2052  0.3086  0.2546  0.3373  -0.0485 0.7639  5.3918  2.1267 6.1052  2.7870 -0.7134252     3.505762  
1 1 1 -11 21  21 o 9.1344  1.9195 0.9748  0.3396  0.9748  0.3396  ?       ?       9.1344  1.9195 ?       ?      ?              ?         
1 1 1 -11 21  22 o 5.1708  2.4654 0.0000  0.0000  ?       ?       -0.3738 0.7004  ?       ?      5.1708  2.4654 ?              ?         
1 1 1 -11 21  23 o 7.1137  2.2586 0.4855  0.7775  1.2174  0.8971  -1.7241 1.5587  8.3108  3.3975 5.9167  2.9771 2.394116       4.517275  
1 1 1 -11 21  24 o 16.145  1.3604 2.6908  0.3699  2.3393  0.4141  4.0820  0.8237  14.513  1.4265 17.777  2.3169 -3.263358      2.720770  
1 1 1 -11 22  1  o 18.776  1.1467 0.0000  0.0000  ?       ?       3.5439  0.4306  ?       ?      18.776  1.1467 ?              ?         
1 1 1 -11 22  2  o 32.277  1.4942 0.0000  0.0000  ?       ?       10.516  0.9646  ?       ?      32.277  1.4942 ?              ?         
1 1 1 -11 22  3  o 31.260  1.0519 9.8543  0.6567  10.158  0.9602  9.5875  0.9002  31.706  1.5142 30.814  1.4607 0.8918056      2.103846  
1 1 1 -11 22  4  o 26.266  1.3476 6.9590  0.7079  6.9590  0.7079  ?       ?       26.266  1.3476 ?       ?      ?              ?         
1 1 1 -11 22  5  o 45.836  1.4400 21.225  1.3120  19.588  1.7418  23.373  1.9948  43.835  1.9868 47.837  2.0850 -4.002239      2.879994  
1 1 1 -11 22  6  o 8.1649  1.2187 0.7228  0.1989  1.0327  0.2753  0.3848  0.2875  10.109  1.3618 6.2210  2.0215 3.887816       2.437387  
1 1 1 -11 22  7  o 59.900  2.7683 39.446  3.3156  39.355  4.6366  39.541  4.7431  59.890  3.8709 59.910  3.9585 -0.1966476E-01 5.536589  
1 1 1 -11 22  8  o 20.985  1.2430 0.0000  0.0000  ?       ?       4.4490  0.5217  ?       ?      20.985  1.2430 ?              ?         
1 1 1 -11 22  9  o 47.963  2.1712 23.839  2.0827  23.839  2.0827  ?       ?       47.963  2.1712 ?       ?      ?              ?         
1 1 1 -11 22  10 o 26.052  1.3389 0.0000  0.0000  ?       ?       6.8835  0.6976  ?       ?      26.052  1.3389 ?              ?         
1 1 1 -11 22  11 o 10.557  1.5857 0.0000  0.0000  ?       ?       1.1413  0.3348  ?       ?      10.557  1.5857 ?              ?         
1 1 1 -11 22  12 o 26.372  1.5479 6.8807  0.7200  8.2615  1.4506  6.4293  0.8294  27.751  2.6136 24.992  1.6593 2.758745       3.095819  
1 1 1 -11 22  13 o 18.720  1.2863 0.0000  0.0000  ?       ?       3.5814  0.4816  ?       ?      18.720  1.2863 ?              ?         
1 1 1 -11 22  14 o 12.926  1.0801 1.5952  0.2507  2.8222  0.4220  0.9257  0.3117  16.586  1.2720 9.2659  1.7459 7.320613       2.160107  
1 1 1 -11 22  16 o 25.507  1.1444 6.9177  0.5744  6.8756  0.7486  6.9779  0.8955  25.553  1.4648 25.461  1.7586 0.9196663E-01  2.288738  
1 1 1 -11 22  17 o 20.559  0.9409 4.4462  0.3866  4.4811  0.5590  4.4143  0.5351  20.616  1.3557 20.501  1.3052 0.1157684      1.881839  
1 1 1 -11 22  18 f 7.4236  1.8929 0.5946  0.2905  0.5844  0.3132  0.6574  0.7777  7.0926  2.0764 7.7545  3.1656 -0.6619411     3.785809  
1 1 1 -11 22  19 o 15.603  1.3335 0.0000  0.0000  ?       ?       2.5806  0.4162  ?       ?      15.603  1.3335 ?              ?         
1 1 1 -11 22  20 f 12.196  1.5342 1.6203  0.3742  1.6203  0.3742  ?       ?       12.196  1.5342 ?       ?      ?              ?         
1 1 1 -11 22  21 o 10.056  2.2346 0.9534  0.3571  2.9528  1.0520  0.6930  0.3797  12.804  3.8210 7.3073  2.3180 5.497046       4.469118  
1 1 1 -11 22  22 o 12.775  1.7475 2.1107  0.3643  2.0763  0.4149  2.2267  0.7614  13.614  1.5238 11.935  3.1452 1.679040       3.494915  
1 1 1 -11 23  1  o 27.339  1.4293 7.5504  0.7815  7.5504  0.7815  ?       ?       27.339  1.4293 ?       ?      ?              ?         
1 1 1 -11 23  3  o 37.976  1.2437 14.665  0.9428  15.087  1.3835  14.300  1.2883  38.469  1.7982 37.483  1.7186 0.9859123      2.487334  
1 1 1 -11 23  4  o 19.300  1.6294 4.1469  0.5463  6.1162  0.7697  2.1477  0.7755  24.536  1.5684 14.064  2.8565 10.47258       3.258734  
1 1 1 -11 23  5  o 27.279  1.4338 7.6218  0.7730  9.2942  1.1295  6.1485  1.0601  30.139  1.8738 24.419  2.1707 5.719751       2.867605  
1 1 1 -11 23  6  o 30.012  1.4266 0.0000  0.0000  ?       ?       9.1349  0.8563  ?       ?      30.012  1.4266 ?              ?         
1 1 1 -11 23  7  o 14.103  0.9037 1.9951  0.2530  2.3763  0.3770  1.6829  0.3412  15.323  1.2302 12.883  1.3242 2.440246       1.807439  
1 1 1 -11 23  8  o 30.390  1.4947 0.0000  0.0000  ?       ?       9.4006  0.9085  ?       ?      30.390  1.4947 ?              ?         
1 1 1 -11 23  9  o 25.476  2.7836 6.9706  1.4183  6.9706  1.4183  ?       ?       25.476  2.7836 ?       ?      ?              ?         
1 1 1 -11 23  10 o 13.513  1.7381 0.7747  0.2899  4.3389  1.1311  0.5240  0.3000  20.021  2.8249 7.0061  2.0260 13.01461       3.476281  
1 1 1 -11 23  12 o 26.395  1.4380 7.1869  0.7591  7.1869  0.7591  ?       ?       26.395  1.4380 ?       ?      ?              ?         
1 1 1 -11 23  13 o 15.217  2.0915 2.9716  0.3986  2.2550  1.1440  3.0707  0.4253  13.120  3.9985 17.313  1.2282 -4.192960      4.182921  
1 1 1 -11 23  14 o 18.715  1.2853 0.0000  0.0000  ?       ?       3.6185  0.4811  ?       ?      18.715  1.2853 ?              ?         
1 1 1 -11 23  15 o 31.242  1.6735 10.476  1.0457  10.476  1.0457  ?       ?       31.242  1.6735 ?       ?      ?              ?         
1 1 1 -11 23  16 o 25.340  1.5111 7.1915  0.7546  8.8020  1.1005  5.7621  1.0367  28.248  1.9479 22.432  2.3108 5.815794       3.022242  
1 1 1 -11 23  17 o 18.821  0.9388 3.7462  0.3532  3.7347  0.5076  3.7570  0.4916  18.774  1.3519 18.868  1.3029 -0.9376144E-01 1.877563  
1 1 1 -11 23  18 o 11.805  1.0106 1.4917  0.2383  1.5917  0.3428  1.3981  0.3316  12.202  1.4047 11.409  1.4532 0.7921209      2.021148  
1 1 1 -11 23  19 o 26.382  1.4206 0.0000  0.0000  ?       ?       7.4982  0.7496  ?       ?      26.382  1.4206 ?              ?         
1 1 1 -11 23  20 o 9.0866  1.5436 1.4644  0.3506  -0.8576 1.0319  1.7675  0.3728  5.5183  2.7131 12.655  1.4730 -7.136583      3.087126  
1 1 1 -11 23  21 o 10.507  1.7031 0.0000  0.0000  ?       ?       1.2758  0.3579  ?       ?      10.507  1.7031 ?              ?         
1 1 1 -11 24  1  o 27.945  1.3293 7.9487  0.7327  7.7363  0.9544  8.2534  1.1432  27.541  1.7327 28.349  2.0163 -0.8078575     2.658528  
1 1 1 -11 24  2  o 26.421  1.3153 7.1850  0.6884  7.4934  0.9254  6.8028  1.0303  27.108  1.7069 25.735  2.0017 1.372765       2.630633  
1 1 1 -11 24  3  o 13.725  1.2496 0.0000  0.0000  ?       ?       1.9053  0.3430  ?       ?      13.725  1.2496 ?              ?         
1 1 1 -11 24  5  o 13.467  1.2343 0.0000  0.0000  ?       ?       1.8354  0.3324  ?       ?      13.467  1.2343 ?              ?         
1 1 1 -11 24  7  o 23.185  1.6947 6.0213  0.7010  4.7931  1.2384  6.6003  0.8504  21.024  2.9453 25.346  1.6775 -4.322580      3.389465  
1 1 1 -11 24  8  o 27.702  1.4646 7.8502  0.8114  7.8502  0.8114  ?       ?       27.702  1.4646 ?       ?      ?              ?         
1 1 1 -11 24  9  o 32.708  1.1280 10.939  0.7326  11.920  1.1196  10.204  0.9689  33.943  1.6493 31.472  1.5393 2.470575       2.255983  
1 1 1 -11 24  10 o 11.642  1.4248 0.0000  0.0000  ?       ?       1.3969  0.3318  ?       ?      11.642  1.4248 ?              ?         
1 1 1 -11 24  12 o 19.699  0.8925 3.9304  0.3488  4.5262  0.5355  3.4913  0.4598  20.970  1.2769 18.429  1.2475 2.540865       1.785084  
1 1 1 -11 24  13 o 26.524  1.8311 7.6282  0.9714  7.6282  0.9714  ?       ?       26.524  1.8311 ?       ?      ?              ?         
1 1 1 -11 24  14 o 21.232  1.4170 5.1709  0.5751  5.6846  0.7439  4.4075  0.9068  22.970  1.6192 19.494  2.3259 3.475435       2.834023  
1 1 1 -11 24  15 o 19.243  1.3727 3.9005  0.5283  3.9005  0.5283  ?       ?       19.243  1.3727 ?       ?      ?              ?         
1 1 1 -11 24  16 o 3.9446  1.7569 0.0000  0.0000  ?       ?       -0.0518 0.2814  ?       ?      3.9446  1.7569 ?              ?         
1 1 1 -11 24  18 o 15.682  2.0942 3.0703  0.4547  3.6547  1.1787  2.9682  0.4928  14.846  3.9138 16.518  1.4916 -1.672411      4.188437  
1 1 1 -11 24  20 o 16.914  1.3119 3.1184  0.4438  3.1184  0.4438  ?       ?       16.914  1.3119 ?       ?      ?              ?         
1 1 1 -11 25  1  o 5.2170  1.8219 0.2512  0.2345  0.2512  0.2345  ?       ?       5.2170  1.8219 ?       ?      ?              ?         
1 1 1 -11 25  2  o 5.1208  1.3424 0.2129  0.1808  0.2000  0.2374  0.2307  0.2790  4.9307  1.8215 5.3110  1.9722 -0.3803244     2.684712  
1 1 1 -11 25  3  o 7.9266  1.7564 0.6706  0.2711  0.6706  0.2711  ?       ?       7.9266  1.7564 ?       ?      ?              ?         
1 1 1 -11 25  4  o 17.256  2.1026 4.0103  0.5717  1.9677  1.0956  4.7746  0.6702  12.912  3.9086 21.599  1.5515 -8.686577      4.205284  
1 1 1 -11 25  6  o 14.555  0.9456 1.8766  0.2517  3.5622  0.4497  1.1082  0.3036  18.713  1.2016 10.396  1.4604 8.317475       1.891181  
1 1 1 -11 25  7  o 28.343  1.3798 0.0000  0.0000  ?       ?       8.2408  0.7822  ?       ?      28.343  1.3798 ?              ?         
1 1 1 -11 25  8  o 5.2039  1.3738 0.1974  0.2045  0.3774  0.2848  0.0058  0.2938  6.0542  2.0119 4.3536  1.8714 1.700673       2.747678  
1 1 1 -11 25  9  o 3.5644  1.6418 -0.1882 0.2718  -0.1882 0.2718  ?       ?       3.5644  1.6418 ?       ?      ?              ?         
1 1 1 -11 25  10 o 28.609  1.0624 8.5185  0.6047  8.4604  0.9000  8.5663  0.8165  28.461  1.5811 28.757  1.4196 -0.2964783     2.124862  
1 1 1 -11 25  11 o 3.1837  1.5518 0.0000  0.0000  ?       ?       -0.5267 0.3200  ?       ?      3.1837  1.5518 ?              ?         
1 1 1 -11 25  12 o 10.304  1.6937 1.2721  0.2959  1.2884  0.3322  1.2094  0.6503  11.001  1.5101 9.6083  3.0322 1.392268       3.387381  
1 1 1 -11 25  13 o 26.171  1.1421 7.1691  0.5674  7.8403  0.9843  6.8350  0.6943  26.821  1.8349 25.521  1.3603 1.299681       2.284152  
1 1 1 -11 25  15 o 4.0731  1.2800 -0.1158 0.2267  0.1300  0.2944  -0.4739 0.3553  4.6776  1.9342 3.4685  1.6771 1.209135       2.560005  
1 1 1 -11 25  16 o 22.707  1.7577 6.5065  0.7358  5.6701  1.2303  6.9722  0.9181  20.571  2.9905 24.842  1.8479 -4.270863      3.515343  
1 1 1 -11 25  17 o 4.6019  1.3740 0.0759  0.2237  -0.0927 0.3052  0.2715  0.3287  3.9048  1.7767 5.2991  2.0964 -1.394308      2.748003  
1 1 1 -11 25  18 o 11.150  1.5709 1.3803  0.3503  1.3803  0.3503  ?       ?       11.150  1.5709 ?       ?      ?              ?         
1 1 1 -11 26  1  o 5.3818  1.8320 -0.7000 0.3229  0.1213  0.9456  -0.8084 0.3436  7.7568  3.3460 3.0067  1.4929 4.750091       3.663915  
1 1 1 -11 26  2  o 13.964  1.3218 0.0000  0.0000  ?       ?       1.9893  0.3692  ?       ?      13.964  1.3218 ?              ?         
1 1 1 -11 26  3  o 20.818  1.2935 4.4248  0.5386  4.4248  0.5386  ?       ?       20.818  1.2935 ?       ?      ?              ?         
1 1 1 -11 26  4  o 8.5989  1.1547 0.7379  0.1911  0.5148  0.2438  1.0932  0.3077  6.8989  1.7610 10.299  1.4940 -3.399948      2.309361  
1 1 1 -11 26  5  o 8.2954  1.6253 0.7377  0.2600  0.7377  0.2600  ?       ?       8.2954  1.6253 ?       ?      ?              ?         
1 1 1 -11 26  7  o 26.275  1.3218 0.0000  0.0000  ?       ?       7.1008  0.6946  ?       ?      26.275  1.3218 ?              ?         
1 1 1 -11 26  9  o 30.162  1.5282 10.156  0.9206  10.827  1.3151  9.5120  1.2892  31.217  2.1063 29.107  2.2147 2.110271       3.056388  
1 1 1 -11 26  10 o 11.783  1.4075 1.4664  0.3317  1.4664  0.3317  ?       ?       11.783  1.4075 ?       ?      ?              ?         
1 1 1 -11 26  11 o 27.921  1.4480 0.0000  0.0000  ?       ?       8.2339  0.8086  ?       ?      27.921  1.4480 ?              ?         
1 1 1 -11 26  12 o 8.8992  1.2780 0.8888  0.2235  0.6496  0.3084  1.1532  0.3243  7.4551  2.0188 10.343  1.5677 -2.888085      2.556035  
1 1 1 -11 26  13 o 9.9928  2.2614 1.1763  0.3751  1.8330  1.1827  1.1029  0.3955  10.320  4.0034 9.6658  2.1044 0.6539545      4.522768  
1 1 1 -11 26  14 o 6.1264  1.3217 0.3589  0.2162  0.7867  0.3095  -0.0482 0.3020  8.1865  1.9215 4.0664  1.8153 4.120143       2.643386  
1 1 1 -11 26  15 o 17.150  1.0054 3.1938  0.3413  3.3416  0.4594  3.0117  0.5100  17.702  1.2976 16.599  1.5361 1.102724       2.010870  
1 1 1 -11 26  16 o 17.193  1.3796 3.2072  0.4744  3.2072  0.4744  ?       ?       17.193  1.3796 ?       ?      ?              ?         
1 1 1 -11 26  17 o 10.401  1.8632 0.0000  0.0000  ?       ?       1.3025  0.3736  ?       ?      10.401  1.8632 ?              ?         
1 1 1 -11 27  1  o 16.017  1.1617 0.0000  0.0000  ?       ?       2.6193  0.3721  ?       ?      16.017  1.1617 ?              ?         
1 1 1 -11 27  3  o 14.413  1.2467 0.0000  0.0000  ?       ?       2.1296  0.3594  ?       ?      14.413  1.2467 ?              ?         
1 1 1 -11 27  5  o 14.575  1.2348 2.1845  0.3599  2.1845  0.3599  ?       ?       14.575  1.2348 ?       ?      ?              ?         
1 1 1 -11 27  6  o 20.969  1.2311 0.0000  0.0000  ?       ?       4.5533  0.5163  ?       ?      20.969  1.2311 ?              ?         
1 1 1 -11 27  7  o 20.947  1.2271 4.7451  0.5076  5.6346  0.7260  3.8944  0.7101  23.006  1.5779 18.887  1.8797 4.118450       2.454191  
1 1 1 -11 27  8  o 16.359  1.2502 0.0000  0.0000  ?       ?       2.7997  0.4090  ?       ?      16.359  1.2502 ?              ?         
1 1 1 -11 27  10 o 17.342  1.2937 0.0000  0.0000  ?       ?       3.1684  0.4487  ?       ?      17.342  1.2937 ?              ?         
1 1 1 -11 27  11 o 8.6231  2.0696 0.9856  0.3754  0.6596  1.0900  1.0295  0.3998  7.9700  3.5137 9.2762  2.1881 -1.306170      4.139291  
1 1 1 -11 27  13 o 4.5869  1.9185 0.0000  0.0000  ?       ?       0.1156  0.2948  ?       ?      4.5869  1.9185 ?              ?         
1 1 1 -11 27  14 o 3.6247  1.6977 -0.2014 0.3081  -0.2014 0.3081  ?       ?       3.6247  1.6977 ?       ?      ?              ?         
1 1 1 -11 27  15 o 17.037  1.3006 3.1318  0.4432  3.1318  0.4432  ?       ?       17.037  1.3006 ?       ?      ?              ?         
1 1 1 -11 27  16 o 3.7978  1.2916 -0.4207 0.2919  -0.1376 0.3372  -1.2667 0.5830  3.9331  1.8181 3.6626  1.8351 0.2705569      2.583222  
1 1 1 -11 28  1  o 18.183  0.8310 3.3520  0.2997  3.7298  0.4613  3.0759  0.3943  19.044  1.2111 17.322  1.1382 1.721851       1.662011  
1 1 1 -11 28  2  o 9.6194  1.5649 0.0000  0.0000  ?       ?       0.9760  0.3011  ?       ?      9.6194  1.5649 ?              ?         
1 1 1 -11 28  3  o 16.134  1.1009 2.6747  0.3248  2.5511  0.3845  2.9827  0.6067  15.679  1.2262 16.588  1.8287 -0.9094763     2.201748  
1 1 1 -11 28  4  o 18.726  1.1611 3.8091  0.4180  3.9863  0.5326  3.5248  0.6745  19.493  1.3663 17.959  1.8778 1.533092       2.322216  
1 1 1 -11 28  5  o 7.6464  1.2632 0.6960  0.1927  0.8303  0.2423  0.4649  0.3178  8.8719  1.3658 6.4210  2.1254 2.450885       2.526386  
1 1 1 -11 28  6  f 16.582  1.2024 2.8573  0.3988  2.8573  0.3988  ?       ?       16.582  1.2024 ?       ?      ?              ?         
1 1 1 -11 28  7  o 22.462  0.9250 5.2662  0.4107  5.4917  0.6361  5.1050  0.5377  22.799  1.3950 22.125  1.2152 0.6744232      1.850065  
1 1 1 -11 28  8  o 4.7999  1.7472 -0.8262 0.3469  -0.4807 1.1739  -0.8592 0.3631  6.6036  3.1588 2.9963  1.4942 3.607378       3.494319  
1 1 1 -11 28  9  o 12.988  1.3268 0.0000  0.0000  ?       ?       1.7877  0.3446  ?       ?      12.988  1.3268 ?              ?         
1 1 1 -11 28  10 o 4.9382  2.0114 0.0000  0.0000  ?       ?       0.1782  0.3133  ?       ?      4.9382  2.0114 ?              ?         
1 1 1 -11 28  11 o 18.090  0.9009 3.3950  0.3211  3.9660  0.5109  3.0224  0.4127  19.274  1.3255 16.907  1.2206 2.366707       1.801872  
1 1 1 -11 28  13 o 4.1585  1.8666 0.0000  0.0000  ?       ?       -0.0483 0.3231  ?       ?      4.1585  1.8666 ?              ?         
1 1 1 -11 28  14 o 11.184  1.6851 1.7845  0.3380  1.9629  0.3980  1.3223  0.6405  13.253  1.5015 9.1159  3.0172 4.136794       3.370174  
1 1 1 -11 29  1  o 14.185  1.2699 0.0000  0.0000  ?       ?       2.1079  0.3603  ?       ?      14.185  1.2699 ?              ?         
1 1 1 -11 29  2  o 6.8209  2.0788 0.0000  0.0000  ?       ?       0.5324  0.3092  ?       ?      6.8209  2.0788 ?              ?         
1 1 1 -11 29  3  o 22.179  1.2215 0.0000  0.0000  ?       ?       5.1169  0.5418  ?       ?      22.179  1.2215 ?              ?         
1 1 1 -11 29  4  o 11.639  1.2560 1.4190  0.2924  1.4190  0.2924  ?       ?       11.639  1.2560 ?       ?      ?              ?         
1 1 1 -11 29  5  f 6.1187  2.0232 -0.4806 0.3937  1.0416  1.0771  -0.7154 0.4230  8.6914  3.6526 3.5460  1.7413 5.145449       4.046412  
1 1 1 -11 29  6  f 6.3820  1.4604 0.2989  0.2109  0.0842  0.2460  0.8939  0.4096  4.2207  1.7580 8.5433  2.3324 -4.322617      2.920763  
1 1 1 -11 29  7  o 7.3932  2.0357 0.0000  0.0000  ?       ?       0.6495  0.3104  ?       ?      7.3932  2.0357 ?              ?         
1 1 1 -11 29  8  o 14.759  1.3095 0.0000  0.0000  ?       ?       2.3194  0.3865  ?       ?      14.759  1.3095 ?              ?         
1 1 1 -11 29  9  o 15.087  1.2002 2.4044  0.3621  2.4044  0.3621  ?       ?       15.087  1.2002 ?       ?      ?              ?         
1 1 1 -11 29  10 o 7.7039  2.0106 0.0000  0.0000  ?       ?       0.7330  0.3131  ?       ?      7.7039  2.0106 ?              ?         
1 1 1 -11 29  11 o 4.7735  1.4074 0.0611  0.2633  0.3530  0.2981  -0.9738 0.5613  5.6399  2.0457 3.9071  1.9334 1.732740       2.814794  
1 1 1 -11 29  12 o 5.6045  1.5729 0.3486  0.2613  0.4376  0.2990  0.0607  0.5377  5.9663  2.0598 5.2426  2.3776 0.7237458      3.145774  
1 1 1 -11 30  1  o 5.3419  1.5720 0.1659  0.2957  -3.1997 1.1368  0.4102  0.3062  4.6244  2.3530 6.0595  2.0853 -1.435062      3.144069  
1 1 1 -11 30  2  f 5.6264  1.7642 0.0842  0.3801  -1.7999 1.1085  0.3353  0.4047  5.3207  2.6473 5.9321  2.3327 -0.6114659     3.528396  
1 1 1 -11 30  3  o 2.9888  1.4695 0.0000  0.0000  ?       ?       -0.5465 0.3028  ?       ?      2.9888  1.4695 ?              ?         
1 1 1 -11 30  4  o 12.906  1.1198 1.6464  0.2518  3.1281  0.4271  0.8571  0.3117  17.212  1.2406 8.5997  1.8647 8.611978       2.239692  
1 1 1 -11 30  5  o 4.6679  1.1406 -0.0255 0.2003  0.5191  0.2541  -0.9183 0.3253  6.6692  1.8443 2.6665  1.3426 4.002744       2.281281  
1 1 1 -11 30  7  o 23.922  1.2982 0.0000  0.0000  ?       ?       6.1404  0.6211  ?       ?      23.922  1.2982 ?              ?         
1 1 1 -11 30  8  o 3.6900  1.8247 0.0000  0.0000  ?       ?       -0.8729 0.4978  ?       ?      3.6900  1.8247 ?              ?         
1 1 1 -11 30  9  o 4.0407  1.3465 -0.1650 0.2433  -0.1063 0.2757  -0.3714 0.5173  3.6581  1.6717 4.4234  2.1113 -0.7653279     2.693015  
1 1 1 -11 31  2  o 4.3065  1.2776 0.0884  0.1805  0.0736  0.2278  0.1133  0.2960  4.0282  1.6857 4.5848  1.9202 -0.5566034     2.555162  
1 1 1 -11 31  3  o 11.490  0.9616 1.4199  0.2200  1.4435  0.2991  1.3920  0.3246  11.637  1.2851 11.344  1.4308 0.2932625      1.923174  
1 1 1 -11 31  5  o 3.9047  1.2539 -0.1042 0.2193  0.0942  0.2453  -0.8923 0.4891  4.1853  1.7503 3.6241  1.7961 0.5612276      2.507893  
1 1 1 -11 31  6  o 22.038  1.3224 5.1456  0.5581  7.7524  0.9577  3.8048  0.6868  25.957  1.8447 18.119  1.8953 7.838305       2.644847  
1 1 1 -11 31  7  o 6.9649  1.2832 0.6740  0.2524  1.0416  0.2957  -0.3142 0.4848  9.6164  1.5374 4.3134  2.0549 5.303033       2.566341  
1 1 1 -11 31  8  o 7.2624  1.5530 0.7527  0.2648  0.9012  0.3097  0.3494  0.5105  8.6343  1.8473 5.8906  2.4968 2.743749       3.105903  
1 1 1 -11 32  1  o 3.8036  1.7398 0.0000  0.0000  ?       ?       -0.1216 0.2994  ?       ?      3.8036  1.7398 ?              ?         
1 1 1 -11 32  2  o 9.6432  1.3315 1.0004  0.2568  1.0004  0.2568  ?       ?       9.6432  1.3315 ?       ?      ?              ?         
1 1 1 -11 32  3  o 12.038  1.4131 1.9416  0.2994  2.6132  0.3934  1.0174  0.4615  15.529  1.2666 8.5460  2.5264 6.983016       2.826164  
1 1 1 -11 32  4  o 8.4693  1.5821 0.6998  0.2303  0.5113  0.2557  1.5111  0.5305  6.4608  1.8711 10.478  2.5516 -4.016932      3.164117  
1 1 1 -11 32  5  o 15.995  1.2740 3.0794  0.3842  3.9290  0.5295  2.1348  0.5583  18.864  1.4034 13.126  2.1267 5.738277       2.548017  
1 1 1 -11 33  1  o 8.2717  1.4500 0.9677  0.2419  1.1085  0.2808  0.5630  0.4761  10.014  1.4022 6.5289  2.5385 3.485593       2.899977  
1 1 1 -10 -27 3  o 5.9822  1.4571 0.4409  0.2093  0.4612  0.3284  0.4270  0.2715  6.0677  2.1525 5.8967  1.9643 0.1709719      2.914108  
1 1 1 -10 -27 4  o 5.6603  1.2626 0.1633  0.2267  0.8358  0.3266  -0.4619 0.3149  8.1827  2.0079 3.1380  1.5313 5.044741       2.525181  
1 1 1 -10 -27 5  o 12.438  1.0955 1.7374  0.2722  1.8443  0.3944  1.6402  0.3762  12.811  1.5394 12.065  1.5591 0.7468424      2.191020  
1 1 1 -10 -27 6  o 10.164  1.3255 1.1698  0.2578  1.9928  0.4127  0.6431  0.3301  13.284  1.5533 7.0435  2.1483 6.240333       2.650985  
1 1 1 -10 -27 7  o 6.2388  1.2568 0.2392  0.2489  -0.5788 0.3521  1.0561  0.3518  3.2015  1.5770 9.2761  1.9574 -6.074602      2.513622  
1 1 1 -10 -27 8  o 3.2942  1.6128 -0.5497 0.3575  -0.5497 0.3575  ?       ?       3.2942  1.6128 ?       ?      ?              ?         
1 1 1 -10 -27 9  o 7.7817  1.2080 0.6142  0.2629  -0.2829 0.3693  1.5361  0.3744  3.8404  1.8129 11.723  1.5970 -7.882615      2.415985  
1 1 1 -10 -27 10 o 7.1059  1.3967 0.3508  0.2513  1.3401  0.4386  -0.1326 0.3066  10.405  2.1778 3.8067  1.7493 6.598392       2.793345  
1 1 1 -10 -27 11 o 10.051  1.4219 1.2182  0.2750  1.1513  0.4310  1.2642  0.3572  9.5162  2.2890 10.586  1.6873 -1.070031      2.843710  
1 1 1 -10 -27 12 f 11.447  1.3690 1.4659  0.2980  2.0960  0.4846  1.0827  0.3779  13.504  1.7945 9.3900  2.0680 4.113564       2.738044  
1 1 1 -10 -27 13 o 4.6409  1.4829 -0.0390 0.2877  0.1168  0.4533  -0.1441 0.3723  5.1483  2.2683 4.1334  1.9105 1.014950       2.965708  
1 1 1 -10 -27 14 o 6.1472  1.3761 -0.0067 0.3000  -1.1368 0.4229  1.1376  0.4256  2.9996  1.5128 9.2949  2.2991 -6.295283      2.752161  
1 1 1 -10 -27 15 o 5.1556  1.5890 0.1197  0.3094  0.3560  0.4729  -0.0572 0.4092  5.8275  2.4330 4.4837  2.0447 1.343880       3.178063  
1 1 1 -10 -27 16 o 3.2854  1.1603 -0.9012 0.3045  -1.0230 0.4900  -0.8245 0.3887  3.4528  1.7238 3.1180  1.5536 0.3347681      2.320587  
1 1 1 -10 -27 17 o 7.7402  1.4201 0.6430  0.3286  -0.4570 0.4810  1.6055  0.4499  4.0793  1.9682 11.401  2.0477 -7.321754      2.840220  
1 1 1 -10 -27 18 o 8.4884  1.8230 1.0097  0.3369  1.2521  0.5138  0.8270  0.4461  9.3310  2.6368 7.6458  2.5179 1.685208       3.645924  
1 1 1 -10 -26 1  o 4.2588  1.7161 0.0000  0.0000  ?       ?       0.1456  0.2249  ?       ?      4.2588  1.7161 ?              ?         
1 1 1 -10 -26 2  o 3.9858  1.6819 0.0707  0.2299  0.0707  0.2299  ?       ?       3.9858  1.6819 ?       ?      ?              ?         
1 1 1 -10 -26 5  o 7.3146  2.1036 0.6685  0.3242  0.6685  0.3242  ?       ?       7.3146  2.1036 ?       ?      ?              ?         
1 1 1 -10 -26 6  o 3.2973  1.5109 -0.1149 0.2269  -0.1149 0.2269  ?       ?       3.2973  1.5109 ?       ?      ?              ?         
1 1 1 -10 -26 7  o 2.8974  1.3840 -0.2525 0.2234  -0.2525 0.2234  ?       ?       2.8974  1.3840 ?       ?      ?              ?         
1 1 1 -10 -26 8  o 2.8586  1.3949 0.0000  0.0000  ?       ?       -0.4232 0.2612  ?       ?      2.8586  1.3949 ?              ?         
1 1 1 -10 -26 9  o 6.3474  1.9356 0.0000  0.0000  ?       ?       0.4734  0.2680  ?       ?      6.3474  1.9356 ?              ?         
1 1 1 -10 -26 10 o 5.3406  1.9361 0.0000  0.0000  ?       ?       0.3012  0.2670  ?       ?      5.3406  1.9361 ?              ?         
1 1 1 -10 -26 11 o 6.3954  1.7822 0.4749  0.2363  0.4749  0.2363  ?       ?       6.3954  1.7822 ?       ?      ?              ?         
1 1 1 -10 -26 12 o 4.6754  1.9251 0.0000  0.0000  ?       ?       0.1441  0.2901  ?       ?      4.6754  1.9251 ?              ?         
1 1 1 -10 -26 15 o 7.6278  1.9826 0.0000  0.0000  ?       ?       0.7079  0.3052  ?       ?      7.6278  1.9826 ?              ?         
1 1 1 -10 -26 16 o 8.3166  1.1774 0.7696  0.1848  0.6526  0.2327  0.9698  0.3043  7.5192  1.5954 9.1141  1.7321 -1.594826      2.354895  
1 1 1 -10 -26 17 o 4.5087  1.4734 -0.4491 0.3318  0.2485  0.4974  -1.0085 0.4454  5.7369  2.4493 3.2804  1.6385 2.456545       2.946830  
1 1 1 -10 -26 18 o 5.8492  1.6826 0.2609  0.3316  0.5904  0.4636  -0.0845 0.4746  6.8664  2.5437 4.8321  2.2031 2.034316       3.365106  
1 1 1 -10 -26 19 o 11.087  1.6016 1.5603  0.3493  2.0379  0.5205  1.1690  0.4712  12.964  2.0077 9.2097  2.4959 3.753964       3.203140  
1 1 1 -10 -26 20 o 6.6184  1.8726 0.5543  0.3760  0.7427  0.5656  0.4050  0.5034  7.1778  2.7717 6.0591  2.5188 1.118692       3.745185  
1 1 1 -10 -26 21 o 5.0125  1.6278 -0.0215 0.3683  -0.0505 0.5801  -0.0019 0.4766  5.1402  2.3793 4.8848  2.2220 0.2554326      3.255539  
1 1 1 -10 -25 1  o 10.143  1.7277 0.8622  0.2822  0.5810  0.3071  2.3913  0.7161  6.9135  2.0645 13.373  2.7707 -6.459332      3.455329  
1 1 1 -10 -25 2  o 3.0447  1.5123 -0.7506 0.3541  -0.7506 0.3541  ?       ?       3.0447  1.5123 ?       ?      ?              ?         
1 1 1 -10 -25 3  f 21.481  1.4588 2.0816  0.3526  1.5426  0.3621  11.916  1.5466  11.908  1.5203 31.055  2.4901 -19.14650      2.917572  
1 1 1 -10 -25 4  o 6.7909  1.6487 0.1950  0.2695  -0.1161 0.3063  1.2586  0.5664  3.8978  1.7752 9.6841  2.7788 -5.786322      3.297459  
1 1 1 -10 -25 6  o 10.087  1.6769 1.1170  0.2885  0.9948  0.3263  1.5547  0.6176  9.3342  1.8128 10.841  2.8216 -1.506365      3.353740  
1 1 1 -10 -25 7  o 12.619  1.3707 1.6951  0.3459  1.6951  0.3459  ?       ?       12.619  1.3707 ?       ?      ?              ?         
1 1 1 -10 -25 8  o 13.131  1.2174 1.5754  0.2810  1.2650  0.3182  2.6753  0.5990  10.860  1.4650 15.401  1.9448 -4.540817      2.434825  
1 1 1 -10 -25 9  o 9.7395  1.4714 1.2937  0.2792  1.6466  0.3412  0.5785  0.4857  12.445  1.3708 7.0341  2.6040 5.410905       2.942802  
1 1 1 -10 -25 10 o 11.278  1.5182 1.6543  0.2958  1.8968  0.3540  1.0932  0.5385  13.385  1.3225 9.1704  2.7332 4.214278       3.036319  
1 1 1 -10 -25 11 o 2.7817  1.3349 -0.2740 0.2140  -0.2740 0.2140  ?       ?       2.7817  1.3349 ?       ?      ?              ?         
1 1 1 -10 -25 12 o 3.0317  1.3894 -0.1122 0.1920  -0.1122 0.1920  ?       ?       3.0317  1.3894 ?       ?      ?              ?         
1 1 1 -10 -25 13 o 3.7242  1.1336 -0.1548 0.1602  -0.3568 0.1984  0.2242  0.2716  2.4559  1.2021 4.9924  1.9223 -2.536510      2.267215  
1 1 1 -10 -25 14 o 7.9354  1.1331 0.7339  0.1710  0.8563  0.2202  0.5481  0.2713  9.0189  1.2205 6.8519  1.9095 2.167031       2.266229  
1 1 1 -10 -25 15 o 3.7408  1.6200 0.0109  0.2233  0.0109  0.2233  ?       ?       3.7408  1.6200 ?       ?      ?              ?         
1 1 1 -10 -25 16 o 6.2939  0.9850 0.2387  0.1638  -0.1843 0.2039  1.0082  0.2751  2.9066  1.3649 9.6812  1.4206 -6.774521      1.970035  
1 1 1 -10 -25 17 o 6.8485  1.7485 0.5422  0.2404  0.5422  0.2404  ?       ?       6.8485  1.7485 ?       ?      ?              ?         
1 1 1 -10 -25 18 o 5.4851  1.1426 0.2838  0.1819  0.6459  0.2376  -0.2289 0.2827  7.5406  1.6218 3.4295  1.6098 4.111105       2.285141  
1 1 1 -10 -25 20 o 3.3327  1.5857 0.0000  0.0000  ?       ?       -0.2712 0.2879  ?       ?      3.3327  1.5857 ?              ?         
1 1 1 -10 -25 21 o 4.9812  1.2387 0.2683  0.1640  0.3723  0.1977  0.0384  0.2939  5.6957  1.6441 4.2667  1.8533 1.428991       2.477424  
1 1 1 -10 -25 22 o 6.0387  2.6237 0.3591  0.5894  0.3591  0.5894  ?       ?       6.0387  2.6237 ?       ?      ?              ?         
1 1 1 -10 -25 23 f 3.7141  1.3183 -1.3080 0.4207  -0.9609 0.6073  -1.6281 0.5833  4.0353  2.0003 3.3929  1.7176 0.6424100      2.636564  
1 1 1 -10 -24 1  o 4.1576  1.6570 0.0000  0.0000  ?       ?       0.1230  0.2068  ?       ?      4.1576  1.6570 ?              ?         
1 1 1 -10 -24 2  o 11.372  1.0517 1.3411  0.2392  1.3411  0.2392  ?       ?       11.372  1.0517 ?       ?      ?              ?         
1 1 1 -10 -24 3  o 7.3622  1.0825 0.6046  0.1540  0.6454  0.2127  0.5595  0.2234  7.6693  1.4397 7.0552  1.6170 0.6141424      2.165000  
1 1 1 -10 -24 4  o 5.6483  1.2057 0.3549  0.1475  0.3307  0.2044  0.3813  0.2132  5.4670  1.6950 5.8296  1.7153 -0.3625340     2.411492  
1 1 1 -10 -24 5  o 6.5241  1.6999 0.0000  0.0000  ?       ?       0.4790  0.2240  ?       ?      6.5241  1.6999 ?              ?         
1 1 1 -10 -24 6  o 10.027  0.8681 0.9988  0.1700  0.7971  0.2153  1.3322  0.2769  8.7453  1.2312 11.308  1.2242 -2.562859      1.736237  
1 1 1 -10 -24 11 o 4.9532  1.6873 0.2516  0.2003  0.2516  0.2003  ?       ?       4.9532  1.6873 ?       ?      ?              ?         
1 1 1 -10 -24 12 o 9.7331  0.8727 0.9742  0.1631  0.9443  0.2028  1.0289  0.2745  9.5749  1.0588 9.8914  1.3875 -0.3165054     1.745303  
1 1 1 -10 -24 13 o 11.580  1.0380 1.3808  0.2404  1.3808  0.2404  ?       ?       11.580  1.0380 ?       ?      ?              ?         
1 1 1 -10 -24 15 o 3.6499  1.5326 0.0433  0.1894  0.0433  0.1894  ?       ?       3.6499  1.5326 ?       ?      ?              ?         
1 1 1 -10 -24 16 o 6.5875  1.1844 0.5549  0.2005  0.8366  0.2378  -0.1363 0.3726  8.8861  1.3383 4.2889  1.9546 4.597125       2.368830  
1 1 1 -10 -24 17 o 6.2646  1.2251 0.4991  0.1959  0.7374  0.2310  -0.1109 0.3695  8.1977  1.4613 4.3315  1.9666 3.866144       2.450121  
1 1 1 -10 -24 18 o 2.5342  1.2450 -0.4038 0.2166  -0.4038 0.2166  ?       ?       2.5342  1.2450 ?       ?      ?              ?         
1 1 1 -10 -24 19 o 2.5159  1.2297 -0.3578 0.2057  -0.3578 0.2057  ?       ?       2.5159  1.2297 ?       ?      ?              ?         
1 1 1 -10 -24 20 o 3.5009  1.0982 -0.0310 0.1489  -0.0250 0.1875  -0.0413 0.2452  3.3039  1.4569 3.6979  1.6437 -0.3940046     2.196379  
1 1 1 -10 -24 21 o 8.2321  1.7463 0.0000  0.0000  ?       ?       0.7802  0.2788  ?       ?      8.2321  1.7463 ?              ?         
1 1 1 -10 -24 22 o 6.7264  1.3587 0.4261  0.1751  0.2813  0.2004  0.8923  0.3597  5.0151  1.6878 8.4376  2.1298 -3.422455      2.717478  
1 1 1 -10 -24 23 o 2.9864  0.9958 -0.2652 0.1665  -0.0529 0.2014  -0.7242 0.2962  3.2983  1.4772 2.6745  1.3359 0.6237922      1.991681  
1 1 1 -10 -24 24 o 8.6253  1.1231 0.9146  0.1749  1.0522  0.2182  0.6672  0.2925  9.9421  1.0971 7.3086  1.9601 2.633535       2.246206  
1 1 1 -10 -24 25 o 5.2093  1.7213 -0.1025 0.4431  -0.1260 0.6748  -0.0847 0.5876  5.3049  2.4896 5.1136  2.3776 0.1913013      3.442573  
1 1 1 -10 -23 2  o 5.6788  1.6344 0.3556  0.1957  0.3556  0.1957  ?       ?       5.6788  1.6344 ?       ?      ?              ?         
1 1 1 -10 -23 3  o 5.4923  1.6570 0.0000  0.0000  ?       ?       0.3322  0.1971  ?       ?      5.4923  1.6570 ?              ?         
1 1 1 -10 -23 4  o 10.300  0.9413 0.9557  0.1796  1.6450  0.3384  0.6857  0.2118  12.511  1.3526 8.0893  1.3093 4.421357       1.882523  
1 1 1 -10 -23 5  o 2.6198  0.8992 -0.3235 0.1456  -0.2909 0.1898  -0.3702 0.2272  2.5279  1.2229 2.7118  1.3186 -0.1839502     1.798341  
1 1 1 -10 -23 6  o 15.705  0.9365 2.5216  0.2942  2.5216  0.2942  ?       ?       15.705  0.9365 ?       ?      ?              ?         
1 1 1 -10 -23 7  o 7.8214  2.6114 0.0000  0.0000  ?       ?       0.7184  0.4798  ?       ?      7.8214  2.6114 ?              ?         
1 1 1 -10 -23 8  o 3.1828  1.0296 -0.1118 0.1444  -0.0616 0.1809  -0.2001 0.2398  3.1405  1.4035 3.2250  1.5069 -0.8448601E-01 2.059266  
1 1 1 -10 -23 9  o 3.0949  1.3757 -0.0512 0.1718  -0.0512 0.1718  ?       ?       3.0949  1.3757 ?       ?      ?              ?         
1 1 1 -10 -23 10 o 12.852  1.1804 1.9168  0.2557  0.8431  0.3597  3.0139  0.3635  8.5752  2.1090 17.129  1.0612 -8.553859      2.360886  
1 1 1 -10 -23 11 o 4.7820  1.3491 0.0406  0.2230  -0.3040 0.3192  0.3695  0.3118  3.5996  1.6951 5.9645  2.0992 -2.364911      2.698200  
1 1 1 -10 -23 12 o 14.270  1.0486 2.1455  0.2990  2.2332  0.4337  2.0662  0.4128  14.543  1.4912 13.997  1.4745 0.5460463      2.097108  
1 1 1 -10 -23 13 o 7.2458  1.1786 0.3757  0.2478  -0.4199 0.3386  1.2925  0.3635  3.5014  1.6800 10.990  1.6536 -7.488765      2.357278  
1 1 1 -10 -23 14 o 5.4226  1.1018 0.3253  0.1520  0.5323  0.1912  -0.0297 0.2504  7.0026  1.4148 3.8426  1.6896 3.160077       2.203692  
1 1 1 -10 -23 15 o 5.0719  1.2416 0.2593  0.1488  0.2490  0.1847  0.2785  0.2514  4.8783  1.6201 5.2654  1.8818 -0.3870673     2.483127  
1 1 1 -10 -23 16 o 1.9964  1.0018 -0.4938 0.1745  -0.4938 0.1745  ?       ?       1.9964  1.0018 ?       ?      ?              ?         
1 1 1 -10 -23 17 o 9.9257  1.3935 0.0000  0.0000  ?       ?       1.0366  0.2766  ?       ?      9.9257  1.3935 ?              ?         
1 1 1 -10 -23 18 o 6.6212  1.1662 0.5012  0.1508  0.5413  0.1877  0.4282  0.2535  7.0646  1.3776 6.1778  1.8821 0.8868055      2.332334  
1 1 1 -10 -23 19 o 7.8197  1.1650 0.6384  0.1822  0.6384  0.1822  ?       ?       7.8197  1.1650 ?       ?      ?              ?         
1 1 1 -10 -23 20 o 5.5255  1.9341 0.0000  0.0000  ?       ?       0.3270  0.2644  ?       ?      5.5255  1.9341 ?              ?         
1 1 1 -10 -23 21 o 6.9806  1.1027 0.6071  0.1802  0.9794  0.2328  0.0510  0.2846  9.6524  1.2061 4.3087  1.8465 5.343685       2.205483  
1 1 1 -10 -23 22 o 2.7404  1.3618 0.0000  0.0000  ?       ?       -0.6407 0.2890  ?       ?      2.7404  1.3618 ?              ?         
1 1 1 -10 -23 25 o 11.033  1.1234 1.2829  0.2479  1.2829  0.2479  ?       ?       11.033  1.1234 ?       ?      ?              ?         
1 1 1 -10 -23 26 o 6.2847  1.2155 0.4833  0.1563  0.5255  0.1952  0.4078  0.2610  6.7630  1.4834 5.8063  1.9260 0.9567518      2.431024  
1 1 1 -10 -22 1  o 11.847  0.7394 1.3399  0.1686  0.9869  0.2099  1.9833  0.2833  9.7926  1.0716 13.901  1.0191 -4.108337      1.478802  
1 1 1 -10 -22 2  o 4.3596  1.6386 0.0000  0.0000  ?       ?       0.1592  0.1938  ?       ?      4.3596  1.6386 ?              ?         
1 1 1 -10 -22 3  o 14.290  0.8903 2.0728  0.2544  2.0728  0.2544  ?       ?       14.290  0.8903 ?       ?      ?              ?         
1 1 1 -10 -22 4  o 8.8945  1.6813 0.8528  0.2882  0.8528  0.2882  ?       ?       8.8945  1.6813 ?       ?      ?              ?         
1 1 1 -10 -22 5  o 5.0013  1.6625 0.2514  0.1945  0.2514  0.1945  ?       ?       5.0013  1.6625 ?       ?      ?              ?         
1 1 1 -10 -22 6  o 9.3053  1.0494 0.8813  0.1953  0.8813  0.1953  ?       ?       9.3053  1.0494 ?       ?      ?              ?         
1 1 1 -10 -22 7  o 2.9919  0.9667 -0.1338 0.1336  -0.0236 0.1706  -0.3086 0.2148  3.2289  1.4074 2.7549  1.3258 0.4740160      1.933498  
1 1 1 -10 -22 8  o 12.954  0.6625 1.6759  0.1681  1.5813  0.2143  1.8271  0.2709  12.501  0.8573 13.407  1.0103 -0.9057369     1.325028  
1 1 1 -10 -22 9  o 2.5867  1.2607 0.0000  0.0000  ?       ?       -0.3701 0.2110  ?       ?      2.5867  1.2607 ?              ?         
1 1 1 -10 -22 10 o 4.8547  1.1398 0.1988  0.1329  0.0887  0.1696  0.3738  0.2138  3.8054  1.5057 5.9040  1.7117 -2.098657      2.279696  
1 1 1 -10 -22 11 o 12.565  0.8849 1.5989  0.2224  1.5989  0.2224  ?       ?       12.565  0.8849 ?       ?      ?              ?         
1 1 1 -10 -22 12 o 5.9869  1.0000 0.4265  0.1327  0.6188  0.1662  0.0889  0.2202  7.7949  1.0662 4.1789  1.6921 3.616000       2.000003  
1 1 1 -10 -22 13 o 3.0503  0.9914 -0.1238 0.1341  -0.1012 0.1671  -0.1646 0.2248  2.8736  1.3094 3.2270  1.4889 -0.3533764     1.982748  
1 1 1 -10 -22 14 o 13.734  0.9380 1.9141  0.2577  1.9141  0.2577  ?       ?       13.734  0.9380 ?       ?      ?              ?         
1 1 1 -10 -22 15 o 16.518  0.6917 2.7769  0.2284  2.7452  0.3259  2.8074  0.3203  16.421  0.9923 16.614  0.9638 -0.1932468     1.383302  
1 1 1 -10 -22 16 o 9.8605  1.3243 0.0000  0.0000  ?       ?       1.0091  0.2612  ?       ?      9.8605  1.3243 ?              ?         
1 1 1 -10 -22 17 o 5.9905  1.5872 0.2294  0.2951  -0.2146 0.4222  0.6538  0.4128  4.4711  2.0539 7.5100  2.4204 -3.038970      3.174400  
1 1 1 -10 -22 18 o 5.8183  1.6674 0.1682  0.3113  0.5145  0.4812  -0.0810 0.4083  6.9391  2.5875 4.6975  2.1036 2.241670       3.334704  
1 1 1 -10 -22 19 o 5.1006  1.2120 0.2321  0.1395  0.1518  0.1676  0.4132  0.2516  4.1312  1.5296 6.0701  1.8804 -1.938877      2.423993  
1 1 1 -10 -22 20 o 4.1170  1.0216 0.0734  0.1440  0.3286  0.1738  -0.4845 0.2570  5.4767  1.5292 2.7573  1.3551 2.719449       2.043235  
1 1 1 -10 -22 21 o 10.555  0.8338 1.1740  0.1727  1.2366  0.2275  1.0889  0.2652  10.939  1.0399 10.171  1.3037 0.7678213      1.667661  
1 1 1 -10 -22 22 o 5.3245  1.2470 0.3153  0.1543  0.3629  0.1865  0.2119  0.2748  5.6940  1.5818 4.9550  1.9281 0.7389860      2.493970  
1 1 1 -10 -22 23 o 3.3543  1.4630 -0.0092 0.1847  -0.0092 0.1847  ?       ?       3.3543  1.4630 ?       ?      ?              ?         
1 1 1 -10 -22 24 o 11.459  0.9054 1.3944  0.2003  1.3940  0.2529  1.3949  0.3280  11.547  1.0952 11.371  1.4421 0.1762838      1.810866  
1 1 1 -10 -22 25 o 8.7227  1.0145 0.7925  0.1638  0.4373  0.2101  1.3434  0.2616  6.1605  1.6653 11.285  1.1593 -5.124313      2.029077  
1 1 1 -10 -22 27 o 2.1416  1.0664 -0.4268 0.1816  -0.4268 0.1816  ?       ?       2.1416  1.0664 ?       ?      ?              ?         
1 1 1 -10 -22 28 o 5.2917  1.0537 0.3345  0.1546  0.5752  0.1883  -0.1627 0.2706  7.1452  1.3664 3.4382  1.6043 3.707056       2.107351  
1 1 1 -10 -21 1  o 7.8738  1.2620 0.9670  0.1986  1.1658  0.2134  -0.3141 0.5418  10.711  0.9963 5.0361  2.3190 5.675335       2.524000  
1 1 1 -10 -21 2  o 28.353  1.2108 8.3630  0.6154  8.2961  0.7249  8.5358  1.1642  28.435  1.2747 28.271  2.0590 0.1640167      2.421626  
1 1 1 -10 -21 3  o 10.666  1.3574 1.8649  0.2395  2.3188  0.2702  0.1965  0.5180  15.136  0.8925 6.1959  2.5640 8.939973       2.714847  
1 1 1 -10 -21 4  o 3.7910  1.8672 0.0000  0.0000  ?       ?       -0.9932 0.5016  ?       ?      3.7910  1.8672 ?              ?         
1 1 1 -10 -21 5  o 6.1212  2.4123 0.0000  0.0000  ?       ?       0.2700  0.4336  ?       ?      6.1212  2.4123 ?              ?         
1 1 1 -10 -21 6  o 23.921  0.9475 5.9850  0.4412  6.6302  0.5830  5.1207  0.6748  25.537  1.1415 22.304  1.5127 3.232475       1.895084  
1 1 1 -10 -21 7  o 3.2062  0.9949 -0.0364 0.1221  0.0167  0.1516  -0.1344 0.2058  3.2527  1.3689 3.1598  1.4442 0.9288883E-01  1.989864  
1 1 1 -10 -21 8  o 3.5202  0.9510 -0.0547 0.1285  0.2260  0.1617  -0.5361 0.2118  4.7288  1.5142 2.3116  1.1511 2.417135       1.902045  
1 1 1 -10 -21 9  o 6.3344  0.8797 0.2855  0.1213  0.0055  0.1455  0.9245  0.2197  3.1302  1.3301 9.5386  1.1518 -6.408323      1.759478  
1 1 1 -10 -21 10 o 9.2240  0.7362 0.8538  0.1316  0.8296  0.1656  0.8954  0.2168  9.0620  0.9135 9.3859  1.1549 -0.3238888     1.472489  
1 1 1 -10 -21 11 o 10.123  0.7915 1.0925  0.1522  1.3150  0.2015  0.7972  0.2321  11.412  0.8828 8.8334  1.3140 2.578509       1.583048  
1 1 1 -10 -21 12 o 16.545  0.9114 2.7669  0.3016  2.7669  0.3016  ?       ?       16.545  0.9114 ?       ?      ?              ?         
1 1 1 -10 -21 13 o 8.3264  0.9734 0.7022  0.1621  0.7022  0.1621  ?       ?       8.3264  0.9734 ?       ?      ?              ?         
1 1 1 -10 -21 15 o 18.625  0.7017 3.4471  0.2580  4.0023  0.4066  3.0728  0.3339  19.844  1.0246 17.405  0.9591 2.439089       1.403443  
1 1 1 -10 -21 16 o 11.356  0.6850 1.3076  0.1543  1.2970  0.2053  1.3213  0.2339  11.313  0.9075 11.398  1.0262 -0.8494854E-01 1.369906  
1 1 1 -10 -21 17 o 11.055  0.8638 1.2369  0.1910  1.2369  0.1910  ?       ?       11.055  0.8638 ?       ?      ?              ?         
1 1 1 -10 -21 18 o 7.1355  0.9550 0.5283  0.1277  0.5127  0.1582  0.5575  0.2164  7.0835  1.1163 7.1876  1.5499 -0.1040506     1.910060  
1 1 1 -10 -21 19 o 6.3124  0.8607 0.2528  0.1254  -0.0657 0.1501  0.9910  0.2285  2.8154  1.2675 9.8093  1.1647 -6.993901      1.721372  
1 1 1 -10 -21 20 o 9.9389  0.8255 1.0516  0.1576  1.1583  0.2040  0.8934  0.2484  10.637  0.9588 9.2402  1.3441 1.397246       1.651047  
1 1 1 -10 -21 21 o 8.2677  1.8726 0.8438  0.3531  0.7216  0.4988  0.9665  0.5000  7.7269  2.6613 8.8085  2.6352 -1.081551      3.745206  
1 1 1 -10 -21 22 o 8.7556  2.9993 0.9649  0.6329  0.9649  0.6329  ?       ?       8.7556  2.9993 ?       ?      ?              ?         
1 1 1 -10 -21 23 o 5.5511  1.5760 0.3426  0.1832  0.3426  0.1832  ?       ?       5.5511  1.5760 ?       ?      ?              ?         
1 1 1 -10 -21 24 o 6.0896  1.0433 0.4426  0.1497  0.6870  0.1917  0.0613  0.2395  8.1003  1.1835 4.0790  1.7186 4.021333       2.086667  
1 1 1 -10 -21 27 o 5.1758  1.2728 0.2171  0.1564  0.0900  0.1853  0.5323  0.2918  3.7840  1.5451 6.5676  2.0231 -2.783568      2.545627  
1 1 1 -10 -21 28 o 5.0895  1.9096 0.0000  0.0000  ?       ?       0.2771  0.2629  ?       ?      5.0895  1.9096 ?              ?         
1 1 1 -10 -21 29 o 3.1733  1.4960 0.0000  0.0000  ?       ?       -0.2091 0.2499  ?       ?      3.1733  1.4960 ?              ?         
1 1 1 -10 -20 1  o 25.720  1.1626 6.7279  0.5980  6.7279  0.5980  ?       ?       25.720  1.1626 ?       ?      ?              ?         
1 1 1 -10 -20 3  o 17.248  0.8032 3.0242  0.2727  2.9561  0.4223  3.0729  0.3572  17.060  1.2376 17.436  1.0243 -0.3764038     1.606497  
1 1 1 -10 -20 4  o 25.797  0.8281 6.6379  0.4210  6.1632  0.5431  7.3523  0.6663  24.680  1.1003 26.914  1.2378 -2.233885      1.656137  
1 1 1 -10 -20 5  o 17.595  0.9845 0.0000  0.0000  ?       ?       3.1248  0.3464  ?       ?      17.595  0.9845 ?              ?         
1 1 1 -10 -20 6  o 5.5618  1.4282 0.3273  0.1597  0.3273  0.1597  ?       ?       5.5618  1.4282 ?       ?      ?              ?         
1 1 1 -10 -20 7  o 24.360  0.7828 5.9879  0.3805  5.8159  0.5183  6.1888  0.5604  23.988  1.0804 24.732  1.1329 -0.7439747     1.565508  
1 1 1 -10 -20 8  o 14.225  0.9459 0.0000  0.0000  ?       ?       2.0397  0.2691  ?       ?      14.225  0.9459 ?              ?         
1 1 1 -10 -20 9  o 2.5436  0.8536 -0.1794 0.1122  -0.1250 0.1364  -0.2930 0.1972  2.4509  1.1419 2.6362  1.2691 -0.1853349     1.707210  
1 1 1 -10 -20 10 o 29.170  0.9115 8.6190  0.5308  8.3443  0.7243  8.9378  0.7801  28.678  1.2627 29.662  1.3149 -0.9842243     1.823067  
1 1 1 -10 -20 11 o 13.191  0.6472 1.7158  0.1672  1.5786  0.2126  1.9385  0.2709  12.522  0.8488 13.861  0.9773 -1.339015      1.294461  
1 1 1 -10 -20 12 o 14.793  0.8134 2.2356  0.2381  2.3921  0.3221  2.0468  0.3537  15.385  1.0467 14.201  1.2453 1.184557       1.626775  
1 1 1 -10 -20 13 o 7.8234  1.0755 0.7460  0.1557  0.9891  0.1958  0.3280  0.2567  9.8982  0.9891 5.7486  1.9102 4.149630       2.151057  
1 1 1 -10 -20 14 f 13.096  0.7131 1.7220  0.1862  1.8976  0.2760  1.5753  0.2523  13.705  1.0069 12.487  1.0101 1.218121       1.426263  
1 1 1 -10 -20 15 o 4.1333  1.0931 0.1372  0.1189  0.1608  0.1456  0.0902  0.2057  4.1557  1.4373 4.1109  1.6473 0.4482412E-01  2.186196  
1 1 1 -10 -20 16 o 17.586  0.6681 3.1279  0.2344  3.1398  0.3206  3.1142  0.3435  17.629  0.9092 17.543  0.9791 0.8627319E-01  1.336105  
1 1 1 -10 -20 17 o 15.130  0.6760 2.3148  0.2043  2.4933  0.2946  2.1494  0.2836  15.695  0.9384 14.566  0.9733 1.129186       1.352050  
1 1 1 -10 -20 18 o 10.286  1.1238 0.0000  0.0000  ?       ?       1.0786  0.2312  ?       ?      10.286  1.1238 ?              ?         
1 1 1 -10 -20 20 o 9.4933  1.1885 0.0000  0.0000  ?       ?       0.9227  0.2257  ?       ?      9.4933  1.1885 ?              ?         
1 1 1 -10 -20 21 o 5.6140  1.7588 0.0000  0.0000  ?       ?       0.3379  0.2193  ?       ?      5.6140  1.7588 ?              ?         
1 1 1 -10 -20 22 o 9.0548  0.8612 0.7693  0.1449  0.6450  0.1708  1.0884  0.2737  7.9128  1.0793 10.197  1.3423 -2.284090      1.722384  
1 1 1 -10 -20 23 o 11.431  1.0612 0.0000  0.0000  ?       ?       1.3494  0.2426  ?       ?      11.431  1.0612 ?              ?         
1 1 1 -10 -20 24 o 7.2931  1.6515 0.3587  0.3848  -0.7537 0.5702  1.2884  0.5213  4.3295  2.1001 10.257  2.5493 -5.927198      3.302989  
1 1 1 -10 -20 25 o 9.0550  1.3808 0.4717  0.1688  0.3258  0.1770  1.9242  0.5587  5.4129  1.5537 12.697  2.2832 -7.284260      2.761679  
1 1 1 -10 -20 27 o 6.3884  1.8876 0.0000  0.0000  ?       ?       0.4771  0.2577  ?       ?      6.3884  1.8876 ?              ?         
1 1 1 -10 -20 28 o 4.7540  1.5428 0.2517  0.1675  0.2517  0.1675  ?       ?       4.7540  1.5428 ?       ?      ?              ?         
1 1 1 -10 -20 29 o 7.1346  1.1661 0.6022  0.1554  0.6278  0.1852  0.5415  0.2854  7.6511  1.2105 6.6181  1.9934 1.032938       2.332167  
1 1 1 -10 -20 30 o 3.0909  1.3639 -0.0166 0.1647  -0.0166 0.1647  ?       ?       3.0909  1.3639 ?       ?      ?              ?         
1 1 1 -10 -19 1  o 6.9713  0.9753 0.4907  0.1550  0.0028  0.2121  1.0504  0.2272  3.7522  1.6006 10.190  1.1147 -6.438095      1.950544  
1 1 1 -10 -19 2  o 7.9742  0.9796 0.6402  0.1511  0.7398  0.2407  0.5754  0.1942  8.5320  1.4104 7.4164  1.3600 1.115605       1.959239  
1 1 1 -10 -19 3  o 6.4677  1.2018 0.4215  0.1617  0.6273  0.2475  0.2684  0.2135  7.6928  1.6562 5.2425  1.7419 2.450291       2.403549  
1 1 1 -10 -19 4  o 19.827  0.9409 3.9430  0.3708  3.6031  0.4918  4.3905  0.5643  18.854  1.3043 20.801  1.3566 -1.946983      1.881875  
1 1 1 -10 -19 5  o 12.347  0.9041 1.5217  0.2199  1.1884  0.2939  1.9452  0.3313  10.824  1.3577 13.870  1.1942 -3.046153      1.808152  
1 1 1 -10 -19 6  o 32.876  1.0110 10.938  0.6634  11.513  0.9772  10.446  0.9034  33.668  1.4513 32.084  1.4079 1.583565       2.021943  
1 1 1 -10 -19 7  o 10.073  0.6948 0.9439  0.1345  0.7332  0.1652  1.3581  0.2316  8.5340  0.9677 11.612  0.9972 -3.078163      1.389542  
1 1 1 -10 -19 8  f 10.663  0.8520 1.1429  0.1817  1.1429  0.1817  ?       ?       10.663  0.8520 ?       ?      ?              ?         
1 1 1 -10 -19 9  o 14.870  0.6064 2.1731  0.1770  1.9845  0.2256  2.4748  0.2853  14.055  0.8025 15.685  0.9094 -1.630271      1.212887  
1 1 1 -10 -19 10 o 5.8181  0.7858 0.3680  0.1236  0.8041  0.1614  -0.2505 0.1922  8.9408  0.9026 2.6954  1.2867 6.245353       1.571660  
1 1 1 -10 -19 11 o 21.633  0.7234 4.6815  0.3110  4.4192  0.4131  5.0249  0.4727  20.945  0.9861 22.322  1.0588 -1.376684      1.446877  
1 1 1 -10 -19 12 o 14.550  0.6360 2.1310  0.1849  2.2419  0.2625  2.0218  0.2605  14.927  0.8792 14.172  0.9192 0.7555113      1.271927  
1 1 1 -10 -19 13 o 27.552  0.8724 7.6617  0.4798  8.0180  0.7063  7.3564  0.6538  28.139  1.2549 26.964  1.2123 1.174675       1.744838  
1 1 1 -10 -19 14 o 13.497  0.9409 0.0000  0.0000  ?       ?       1.8345  0.2540  ?       ?      13.497  0.9409 ?              ?         
1 1 1 -10 -19 15 o 17.531  0.9816 0.0000  0.0000  ?       ?       3.0987  0.3442  ?       ?      17.531  0.9816 ?              ?         
1 1 1 -10 -19 16 o 18.424  1.0537 0.0000  0.0000  ?       ?       3.4306  0.3883  ?       ?      18.424  1.0537 ?              ?         
1 1 1 -10 -19 17 o 5.1636  1.0812 0.2168  0.1144  0.1282  0.1346  0.4484  0.2175  3.8422  1.3764 6.4849  1.6679 -2.642727      2.162449  
1 1 1 -10 -19 18 o 9.8530  0.7669 0.9821  0.1444  0.9778  0.1793  0.9899  0.2434  9.8419  0.9111 9.8641  1.2338 -0.2215481E-01 1.533773  
1 1 1 -10 -19 19 o 6.4503  0.9403 0.4226  0.1123  0.3836  0.1372  0.5016  0.1952  6.0402  1.1781 6.8603  1.4658 -0.8201089     1.880518  
1 1 1 -10 -19 20 f 7.3403  1.0556 0.5480  0.1550  0.5480  0.1550  ?       ?       7.3403  1.0556 ?       ?      ?              ?         
1 1 1 -10 -19 21 o 8.3353  0.7934 0.7162  0.1265  0.7354  0.1588  0.6828  0.2094  8.5157  0.9326 8.1550  1.2837 0.3606501      1.586737  
1 1 1 -10 -19 22 o 16.346  0.7968 2.7451  0.2589  2.8816  0.3532  2.5866  0.3806  16.811  1.0506 15.881  1.1984 0.9297838      1.593681  
1 1 1 -10 -19 23 o 14.474  1.1161 0.0000  0.0000  ?       ?       2.1594  0.3231  ?       ?      14.474  1.1161 ?              ?         
1 1 1 -10 -19 24 o 5.7208  1.6763 0.0000  0.0000  ?       ?       0.3626  0.2040  ?       ?      5.7208  1.6763 ?              ?         
1 1 1 -10 -19 25 o 16.593  0.7471 2.8351  0.2479  2.7704  0.3466  2.9028  0.3547  16.400  1.0568 16.787  1.0563 -0.3875484     1.494188  
1 1 1 -10 -19 26 o 4.3755  1.1082 0.0782  0.1296  -0.0641 0.1562  0.3922  0.2321  2.8598  1.2901 5.8913  1.8022 -3.031481      2.216379  
1 1 1 -10 -19 27 o 9.4003  1.8456 0.7148  0.4667  2.5204  0.7699  -0.3343 0.5869  13.865  2.8732 4.9358  2.3174 8.929053       3.691253  
1 1 1 -10 -19 28 o 8.8200  0.9131 0.8134  0.1521  0.7846  0.1857  0.8721  0.2654  8.6697  1.0709 8.9703  1.4793 -0.3005629     1.826252  
1 1 1 -10 -19 29 o 6.8873  1.3448 0.5291  0.1786  0.5291  0.1786  ?       ?       6.8873  1.3448 ?       ?      ?              ?         
1 1 1 -10 -19 30 o 3.0025  0.9849 -0.1356 0.1296  -0.1884 0.1565  -0.0206 0.2311  2.4030  1.1504 3.6020  1.5990 -1.198996      1.969856  
1 1 1 -10 -19 31 o 4.1666  1.1520 0.0396  0.1337  -0.0762 0.1552  0.3722  0.2629  2.7535  1.2567 5.5796  1.9311 -2.826131      2.304013  
1 1 1 -10 -18 1  o 15.417  0.6357 2.3117  0.1907  2.0745  0.2388  2.7294  0.3169  14.367  0.8311 16.466  0.9623 -2.098743      1.271472  
1 1 1 -10 -18 2  o 7.0625  0.8722 0.5274  0.1161  0.5813  0.1506  0.4484  0.1823  7.5997  0.9908 6.5253  1.4356 1.074421       1.744346  
1 1 1 -10 -18 3  o 30.148  0.9334 9.1669  0.5609  8.8869  0.7585  9.5050  0.8334  29.652  1.2789 30.644  1.3598 -0.9925957     1.866766  
1 1 1 -10 -18 4  o 22.705  0.7327 5.1515  0.3303  4.8833  0.4371  5.5087  0.5043  22.028  0.9921 23.382  1.0784 -1.354609      1.465338  
1 1 1 -10 -18 5  o 24.718  0.9692 5.9455  0.4320  5.6556  0.5052  6.7342  0.8334  23.697  1.0660 25.739  1.6190 -2.041807      1.938410  
1 1 1 -10 -18 6  o 20.604  0.6844 4.2476  0.2807  4.0598  0.3760  4.4840  0.4219  20.096  0.9356 21.112  0.9992 -1.015865      1.368863  
1 1 1 -10 -18 7  o 23.959  0.7638 5.7602  0.3650  5.5310  0.4949  6.0335  0.5405  23.441  1.0557 24.476  1.1041 -1.034248      1.527611  
1 1 1 -10 -18 8  o 17.663  0.6288 3.1224  0.2217  3.3606  0.3252  2.9154  0.3031  18.290  0.8889 17.036  0.8897 1.254450       1.257676  
1 1 1 -10 -18 9  o 19.291  0.6803 3.6841  0.2604  4.2463  0.3995  3.2690  0.3433  20.550  0.9721 18.033  0.9518 2.517031       1.360530  
1 1 1 -10 -18 10 o 21.724  0.7188 4.7443  0.3120  4.6562  0.4302  4.8421  0.4531  21.513  0.9999 21.934  1.0329 -0.4209976     1.437603  
1 1 1 -10 -18 11 o 8.8736  1.3520 0.8409  0.2278  0.7482  0.3831  0.8915  0.2833  8.3723  2.2425 9.3750  1.5107 -1.002688      2.703946  
1 1 1 -10 -18 12 o 22.316  1.1159 5.0341  0.4950  5.2901  0.7493  4.8359  0.6594  22.802  1.6432 21.830  1.5103 0.9717045      2.231818  
1 1 1 -10 -18 13 o 32.540  1.4648 10.887  0.9531  10.932  1.3627  10.843  1.3336  32.598  2.0901 32.482  2.0529 0.1165657      2.929640  
1 1 1 -10 -18 14 o 19.614  0.6851 3.8716  0.2687  3.9178  0.3795  3.8251  0.3806  19.733  0.9615 19.496  0.9761 0.2367687      1.370160  
1 1 1 -10 -18 16 o 9.6449  1.0411 0.0000  0.0000  ?       ?       0.9383  0.2008  ?       ?      9.6449  1.0411 ?              ?         
1 1 1 -10 -18 17 o 4.0219  0.9581 0.0345  0.1008  -0.0940 0.1203  0.3383  0.1849  2.3692  1.0916 5.6747  1.5749 -3.305500      1.916177  
1 1 1 -10 -18 18 o 16.004  0.6350 2.5726  0.2028  2.4790  0.2755  2.6833  0.2995  15.690  0.8781 16.318  0.9176 -0.6284437     1.270098  
1 1 1 -10 -18 19 o 20.431  1.0545 0.0000  0.0000  ?       ?       4.2201  0.4309  ?       ?      20.431  1.0545 ?              ?         
1 1 1 -10 -18 20 o 9.3462  0.7883 0.8469  0.1410  0.7607  0.1724  1.0214  0.2453  8.6725  0.9940 10.020  1.2239 -1.347466      1.576674  
1 1 1 -10 -18 21 o 20.289  0.9199 4.2054  0.3730  4.4091  0.5398  4.0194  0.5159  20.758  1.3003 19.819  1.3016 0.9389877      1.839817  
1 1 1 -10 -18 22 o 9.7631  0.7659 0.9945  0.1448  1.2513  0.2024  0.7250  0.2073  11.113  0.9105 8.4132  1.2318 2.699693       1.531729  
1 1 1 -10 -18 24 o 10.263  0.9465 1.0746  0.1943  1.0746  0.1943  ?       ?       10.263  0.9465 ?       ?      ?              ?         
1 1 1 -10 -18 25 o 2.9479  1.2722 -0.0044 0.1368  -0.0044 0.1368  ?       ?       2.9479  1.2722 ?       ?      ?              ?         
1 1 1 -10 -18 26 o 16.681  1.0660 2.8670  0.3556  2.8670  0.3556  ?       ?       16.681  1.0660 ?       ?      ?              ?         
1 1 1 -10 -18 27 o 13.055  0.9538 1.7558  0.2490  1.7558  0.2490  ?       ?       13.055  0.9538 ?       ?      ?              ?         
1 1 1 -10 -18 28 o 2.2916  1.1216 -0.3131 0.1726  -0.3131 0.1726  ?       ?       2.2916  1.1216 ?       ?      ?              ?         
1 1 1 -10 -18 29 o 6.6838  2.0188 0.4041  0.4694  0.4715  0.7489  0.3606  0.6023  6.9566  2.9888 6.4111  2.7146 0.5454822      4.037570  
1 1 1 -10 -18 31 o 3.2520  1.0305 -0.0865 0.1294  -0.1678 0.1559  0.0935  0.2321  2.4512  1.1666 4.0528  1.6990 -1.601628      2.060981  
1 1 1 -10 -17 1  o 12.013  0.6128 1.4566  0.1465  1.5580  0.2022  1.3447  0.2125  12.458  0.8117 11.568  0.9183 0.8903532      1.225614  
1 1 1 -10 -17 2  o 13.582  0.6870 1.8562  0.1837  1.8387  0.2854  1.8687  0.2401  13.521  1.0552 13.643  0.8799 -0.1217289     1.373962  
1 1 1 -10 -17 3  o 15.260  0.8236 2.3363  0.2514  2.3363  0.2514  ?       ?       15.260  0.8236 ?       ?      ?              ?         
1 1 1 -10 -17 4  o 23.379  0.7467 5.4215  0.3449  5.0550  0.4483  5.9531  0.5400  22.430  0.9993 24.327  1.1098 -1.897484      1.493389  
1 1 1 -10 -17 5  o 23.708  0.9497 5.4563  0.3996  5.2242  0.4632  6.1316  0.7901  22.801  1.0157 24.614  1.6050 -1.812244      1.899350  
1 1 1 -10 -17 6  o 19.976  0.6707 3.9750  0.2668  4.3586  0.4008  3.6700  0.3574  20.833  0.9620 19.119  0.9348 1.714083       1.341362  
1 1 1 -10 -17 7  o 26.451  0.8297 7.0362  0.4388  7.1909  0.6300  6.8905  0.6115  26.733  1.1783 26.170  1.1683 0.5631161      1.659335  
1 1 1 -10 -17 8  o 26.177  0.8188 6.8446  0.4263  6.4598  0.5680  7.3407  0.6451  25.345  1.1206 27.008  1.1943 -1.662706      1.637681  
1 1 1 -10 -17 9  o 7.6933  0.8645 0.5939  0.1330  0.5939  0.1330  ?       ?       7.6933  0.8645 ?       ?      ?              ?         
1 1 1 -10 -17 10 o 17.888  0.6389 3.2102  0.2284  3.3687  0.3266  3.0584  0.3196  18.321  0.8913 17.455  0.9155 0.8660088      1.277712  
1 1 1 -10 -17 11 o 23.933  0.7683 5.7421  0.3670  6.0277  0.5410  5.4987  0.4994  24.481  1.1049 23.386  1.0678 1.094625       1.536527  
1 1 1 -10 -17 12 o 21.498  0.7166 4.6441  0.3081  4.6340  0.4332  4.6545  0.4383  21.474  1.0086 21.521  1.0182 -0.4627228E-01 1.433178  
1 1 1 -10 -17 13 o 40.502  1.2262 16.639  0.9930  16.387  1.3847  16.906  1.4249  40.191  1.7226 40.814  1.7456 -0.6232147     2.452441  
1 1 1 -10 -17 14 o 9.1200  0.6657 0.7034  0.1113  0.4988  0.1302  1.2591  0.2146  7.0468  0.9238 11.193  0.9587 -4.146420      1.331332  
1 1 1 -10 -17 15 o 30.461  0.9538 9.3735  0.5807  9.1010  0.8046  9.6699  0.8390  30.001  1.3409 30.921  1.3568 -0.9194145     1.907551  
1 1 1 -10 -17 16 o 24.874  1.2730 6.2353  0.6290  5.4523  0.8374  7.2490  0.9528  23.102  1.8125 26.646  1.7879 -3.543474      2.545929  
1 1 1 -10 -17 17 f 9.8263  1.2608 1.3235  0.1932  1.5873  0.2220  0.4985  0.3925  12.566  0.8832 7.0869  2.3619 5.478761       2.521620  
1 1 1 -10 -17 18 o 23.707  0.8052 5.6588  0.3809  5.9478  0.5620  5.4132  0.5180  24.261  1.1583 23.153  1.1187 1.107803       1.610327  
1 1 1 -10 -17 19 o 40.508  1.5431 16.771  1.1597  17.733  2.0912  16.344  1.3936  41.068  2.5460 39.948  1.7443 1.119888       3.086198  
1 1 1 -10 -17 20 o 17.590  0.7356 3.0812  0.2568  3.5136  0.3936  2.7605  0.3390  18.646  1.0554 16.533  1.0251 2.113850       1.471283  
1 1 1 -10 -17 21 o 19.285  0.7505 3.7582  0.2893  3.9199  0.4169  3.6081  0.4018  19.685  1.0590 18.885  1.0638 0.8000870      1.501053  
1 1 1 -10 -17 22 o 19.900  0.7634 3.9509  0.3010  4.5452  0.4661  3.5257  0.3942  21.156  1.1014 18.644  1.0573 2.512173       1.526762  
1 1 1 -10 -17 23 o 9.2810  0.7790 0.8953  0.1412  1.0779  0.1956  0.6970  0.2040  10.310  0.9488 8.2515  1.2359 2.058887       1.558056  
1 1 1 -10 -17 25 o 6.6716  1.0534 0.4558  0.1406  0.4558  0.1406  ?       ?       6.6716  1.0534 ?       ?      ?              ?         
1 1 1 -10 -17 26 o 2.7850  1.3169 0.0000  0.0000  ?       ?       -0.2115 0.1959  ?       ?      2.7850  1.3169 ?              ?         
1 1 1 -10 -17 27 o 3.7311  1.3911 0.1172  0.1391  0.1172  0.1391  ?       ?       3.7311  1.3911 ?       ?      ?              ?         
1 1 1 -10 -17 28 o 8.3563  0.9912 0.8343  0.1624  1.5593  0.2329  0.1478  0.2266  12.304  0.9465 4.4085  1.7418 7.895571       1.982387  
1 1 1 -10 -17 29 o 9.3758  0.8231 0.9319  0.1491  0.9636  0.1904  0.8815  0.2399  9.6463  0.9868 9.1052  1.3175 0.5411615      1.646105  
1 1 1 -10 -17 30 o 9.3301  1.8939 0.9972  0.5484  -0.7567 0.8197  2.4187  0.7380  5.1918  2.5183 13.468  2.8295 -8.276638      3.787804  
1 1 1 -10 -17 31 o 4.4614  1.7890 0.0000  0.0000  ?       ?       0.1532  0.2428  ?       ?      4.4614  1.7890 ?              ?         
1 1 1 -10 -17 32 o 3.7601  1.4605 0.1188  0.1575  0.1188  0.1575  ?       ?       3.7601  1.4605 ?       ?      ?              ?         
1 1 1 -10 -16 1  o 48.421  1.8263 23.754  1.6256  23.172  1.9389  25.131  2.9827  47.703  2.0323 49.139  3.0350 -1.435753      3.652577  
1 1 1 -10 -16 2  o 31.730  1.9540 10.222  1.2400  10.222  1.2400  ?       ?       31.730  1.9540 ?       ?      ?              ?         
1 1 1 -10 -16 3  o 26.776  0.8291 7.1740  0.4423  6.8589  0.5953  7.5623  0.6609  26.126  1.1393 27.426  1.2049 -1.299219      1.658283  
1 1 1 -10 -16 4  f 13.099  0.5781 1.6637  0.1479  1.4788  0.1862  1.9794  0.2433  12.148  0.7663 14.051  0.8657 -1.902477      1.156124  
1 1 1 -10 -16 5  o 9.1019  0.8386 0.7499  0.1289  0.6873  0.1446  0.9915  0.2842  8.2801  0.8730 9.9236  1.4321 -1.643531      1.677180  
1 1 1 -10 -16 6  o 31.755  0.9622 10.143  0.6110  10.062  0.8576  10.226  0.8709  31.627  1.3557 31.882  1.3658 -0.2548008     1.924390  
1 1 1 -10 -16 7  o 23.751  0.7561 5.6560  0.3590  5.8482  0.5178  5.4781  0.4982  24.139  1.0725 23.363  1.0661 0.7756462      1.512213  
1 1 1 -10 -16 8  o 34.985  1.0657 12.264  0.7431  11.600  1.0018  13.078  1.1082  33.941  1.4758 36.028  1.5379 -2.087036      2.131475  
1 1 1 -10 -16 9  o 44.667  1.3396 20.179  1.1966  20.379  1.7094  19.987  1.6755  44.881  1.9044 44.452  1.8846 0.4288788      2.679250  
1 1 1 -10 -16 10 o 34.690  1.0506 12.026  0.7244  12.959  1.1009  11.314  0.9619  35.858  1.5351 33.521  1.4348 2.336971       2.101249  
1 1 1 -10 -16 11 o 16.547  0.6156 2.7331  0.2030  2.6117  0.2733  2.8824  0.3031  16.140  0.8468 16.954  0.8938 -0.8135300     1.231229  
1 1 1 -10 -16 12 o 10.154  0.6449 1.0440  0.1290  1.2531  0.1828  0.8362  0.1822  11.180  0.8173 9.1274  0.9979 2.053117       1.289872  
1 1 1 -10 -16 13 o 13.958  0.6007 1.9505  0.1671  2.1817  0.2418  1.7387  0.2313  14.751  0.8195 13.166  0.8785 1.584972       1.201347  
1 1 1 -10 -16 14 o 5.9675  0.7983 0.2631  0.0995  0.0286  0.1193  0.8006  0.1805  3.0075  1.2357 8.9274  1.0111 -5.919854      1.596631  
1 1 1 -10 -16 15 o 15.636  0.9402 0.0000  0.0000  ?       ?       2.4550  0.2940  ?       ?      15.636  0.9402 ?              ?         
1 1 1 -10 -16 16 o 31.877  0.9977 10.259  0.6360  10.026  0.8932  10.500  0.9058  31.508  1.4174 32.247  1.4045 -0.7389946     1.995420  
1 1 1 -10 -16 17 o 14.411  0.6289 2.0676  0.1804  1.8969  0.2409  2.2853  0.2721  13.742  0.8767 15.081  0.9020 -1.339356      1.257828  
1 1 1 -10 -16 18 o 5.2322  0.8451 0.2895  0.1084  0.5400  0.1441  -0.0363 0.1644  7.3251  0.9836 3.1392  1.3746 4.185861       1.690295  
1 1 1 -10 -16 19 o 10.285  2.1906 0.0000  0.0000  ?       ?       1.1319  0.4372  ?       ?      10.285  2.1906 ?              ?         
1 1 1 -10 -16 20 o 4.4638  1.3507 0.0179  0.1223  0.0011  0.1275  0.2123  0.4339  2.9230  1.2438 6.0046  2.3982 -3.081551      2.701498  
1 1 1 -10 -16 21 f 24.664  1.2085 0.0000  0.0000  ?       ?       6.1601  0.5961  ?       ?      24.664  1.2085 ?              ?         
1 1 1 -10 -16 22 o 13.426  0.6755 1.8068  0.1807  1.6773  0.2434  1.9658  0.2698  12.895  0.9439 13.957  0.9666 -1.062116      1.351001  
1 1 1 -10 -16 24 o 4.9470  0.9830 0.2726  0.1037  0.3334  0.1278  0.1554  0.1773  5.6137  1.1762 4.2802  1.5753 1.333495       1.965924  
1 1 1 -10 -16 25 o 2.1636  0.7544 -0.3259 0.1125  -0.2782 0.1407  -0.4105 0.1873  2.0478  1.0052 2.2793  1.1253 -0.2315423     1.508845  
1 1 1 -10 -16 26 o 3.8703  1.5788 0.0000  0.0000  ?       ?       0.0729  0.1933  ?       ?      3.8703  1.5788 ?              ?         
1 1 1 -10 -16 27 f 13.062  0.8941 1.7448  0.2336  1.7448  0.2336  ?       ?       13.062  0.8941 ?       ?      ?              ?         
1 1 1 -10 -16 28 o 13.472  0.7362 1.8622  0.1972  2.1652  0.2880  1.5949  0.2705  14.518  0.9919 12.427  1.0883 2.091451       1.472476  
1 1 1 -10 -16 29 o 11.361  0.7364 1.3428  0.1648  1.3698  0.2165  1.3057  0.2540  11.535  0.9384 11.188  1.1352 0.3474016      1.472851  
1 1 1 -10 -16 30 o 2.5834  1.2100 -0.1371 0.1565  -0.1371 0.1565  ?       ?       2.5834  1.2100 ?       ?      ?              ?         
1 1 1 -10 -16 31 o 10.207  1.0469 1.0915  0.2137  1.0915  0.2137  ?       ?       10.207  1.0469 ?       ?      ?              ?         
1 1 1 -10 -16 32 o 9.2613  3.2706 0.0000  0.0000  ?       ?       1.4151  0.7575  ?       ?      9.2613  3.2706 ?              ?         
1 1 1 -10 -15 1  o 61.268  1.8457 38.319  2.2606  37.736  3.1393  38.947  3.2580  60.799  2.5817 61.738  2.6385 -0.9392548     3.691486  
1 1 1 -10 -15 2  o 28.442  0.8743 8.0552  0.4940  7.5509  0.6548  8.7218  0.7528  27.422  1.1939 29.463  1.2775 -2.040756      1.748535  
1 1 1 -10 -15 3  o 23.397  0.7475 5.4584  0.3477  5.2096  0.4632  5.7797  0.5264  22.792  1.0162 24.001  1.0966 -1.209179      1.495025  
1 1 1 -10 -15 4  o 7.1043  1.0264 0.5061  0.1458  0.5061  0.1458  ?       ?       7.1043  1.0264 ?       ?      ?              ?         
1 1 1 -10 -15 5  f 42.891  1.2836 18.509  1.0994  17.898  1.5045  19.210  1.6105  42.138  1.7852 43.644  1.8450 -1.506157      2.567265  
1 1 1 -10 -15 6  o 21.839  0.8385 4.8083  0.3556  4.6898  0.5728  4.8825  0.4535  21.610  1.3253 22.068  1.0275 -0.4581413     1.677010  
1 1 1 -10 -15 7  o 30.228  1.2914 8.8836  0.7583  7.9396  0.9464  10.577  1.2675  28.082  1.6850 32.374  1.9575 -4.292250      2.582818  
1 1 1 -10 -15 8  o 13.224  0.7252 1.7547  0.1901  1.7652  0.2528  1.7410  0.2883  13.272  0.9523 13.176  1.0939 0.9586906E-01  1.450321  
1 1 1 -10 -15 9  o 32.700  1.3893 10.758  0.9060  10.351  1.2271  11.247  1.3433  32.029  1.9156 33.370  2.0127 -1.341282      2.778617  
1 1 1 -10 -15 10 o 58.360  1.7584 34.423  2.0442  36.502  3.0594  32.745  2.7477  59.919  2.5529 56.800  2.4187 3.119404       3.516770  
1 1 1 -10 -15 11 o 30.365  0.9355 9.1544  0.5631  8.4935  0.7392  10.068  0.8691  29.081  1.2709 31.650  1.3731 -2.569603      1.870969  
1 1 1 -10 -15 12 o 37.082  1.1200 13.803  0.8286  14.479  1.2247  13.232  1.1251  37.912  1.6152 36.252  1.5518 1.659889       2.239901  
1 1 1 -10 -15 13 o 22.524  0.7375 5.0223  0.3290  5.5665  0.5103  4.6351  0.4304  23.552  1.0833 21.497  1.0012 2.055101       1.475090  
1 1 1 -10 -15 14 o 18.997  0.6871 3.5914  0.2600  3.9843  0.3886  3.2730  0.3499  19.930  0.9750 18.064  0.9684 1.866064       1.374216  
1 1 1 -10 -15 15 o 30.787  0.9623 9.5429  0.5925  9.4661  0.8340  9.6211  0.8420  30.663  1.3600 30.912  1.3619 -0.2496281     1.924699  
1 1 1 -10 -15 16 o 17.670  0.6706 3.1315  0.2369  3.0410  0.3297  3.2281  0.3406  17.406  0.9471 17.933  0.9496 -0.5270138     1.341167  
1 1 1 -10 -15 17 o 20.026  0.7365 3.9069  0.2903  4.8086  0.4628  3.3220  0.3727  21.871  1.0580 18.181  1.0249 3.689358       1.473008  
1 1 1 -10 -15 18 o 20.691  0.7494 4.0715  0.3006  5.3354  0.5070  3.3863  0.3733  23.029  1.1009 18.354  1.0170 4.674313       1.498758  
1 1 1 -10 -15 19 o 22.755  1.0703 0.0000  0.0000  ?       ?       5.2152  0.4871  ?       ?      22.755  1.0703 ?              ?         
1 1 1 -10 -15 20 o 14.562  0.6338 2.0579  0.1812  1.7478  0.2309  2.5542  0.2922  13.187  0.8756 15.938  0.9166 -2.750534      1.267618  
1 1 1 -10 -15 21 o 12.658  1.6540 1.7018  0.4038  1.6733  0.6222  1.7225  0.5307  12.404  2.5923 12.912  2.0551 -0.5082064     3.308027  
1 1 1 -10 -15 22 o 17.424  1.7682 3.2158  0.5486  1.6023  0.7255  5.3700  0.8382  11.988  3.0240 22.859  1.8335 -10.87023      3.536481  
1 1 1 -10 -15 24 o 15.857  0.6927 2.4702  0.2164  3.1118  0.3401  2.0335  0.2806  17.539  0.9694 14.175  0.9896 3.364268       1.385323  
1 1 1 -10 -15 26 o 12.696  0.9868 0.0000  0.0000  ?       ?       1.6376  0.2506  ?       ?      12.696  0.9868 ?              ?         
1 1 1 -10 -15 27 o 12.415  0.7337 1.5870  0.1806  1.6289  0.2422  1.5345  0.2711  12.623  0.9594 12.207  1.1104 0.4163113      1.467411  
1 1 1 -10 -15 28 o 8.4686  1.2684 0.0000  0.0000  ?       ?       0.7512  0.2148  ?       ?      8.4686  1.2684 ?              ?         
1 1 1 -10 -15 29 o 2.3596  1.1263 -0.1801 0.1472  -0.1801 0.1472  ?       ?       2.3596  1.1263 ?       ?      ?              ?         
1 1 1 -10 -15 30 o 2.4274  1.1992 0.0000  0.0000  ?       ?       -0.4495 0.2137  ?       ?      2.4274  1.1992 ?              ?         
1 1 1 -10 -15 31 o 2.8758  0.9138 -0.1083 0.1219  0.0435  0.1476  -0.4328 0.2159  3.2838  1.3644 2.4677  1.2158 0.8160729      1.827515  
1 1 1 -10 -15 32 o 3.9793  1.5092 0.1423  0.1654  0.1423  0.1654  ?       ?       3.9793  1.5092 ?       ?      ?              ?         
1 1 1 -10 -15 33 o 4.5414  2.2369 0.0000  0.0000  ?       ?       -0.8431 0.7121  ?       ?      4.5414  2.2369 ?              ?         
1 1 1 -10 -14 1  o 46.591  1.3908 21.680  1.2857  20.250  1.6943  23.621  1.9741  44.815  1.8903 48.368  2.0407 -3.553272      2.781651  
1 1 1 -10 -14 2  f 20.251  0.6783 4.1091  0.2747  4.1133  0.3856  4.1047  0.3914  20.262  0.9516 20.241  0.9669 0.2167130E-01  1.356613  
1 1 1 -10 -14 3  o 54.782  1.6302 30.290  1.7850  29.682  2.4721  30.953  2.5802  54.214  2.2799 55.349  2.3308 -1.135479      3.260501  
1 1 1 -10 -14 4  o 66.384  2.4386 45.209  3.0693  45.637  3.7942  44.397  5.2207  67.071  2.8285 65.697  3.9733 1.373207       4.877264  
1 1 1 -10 -14 5  o 26.426  0.8172 6.9861  0.4312  6.7700  0.5904  7.2330  0.6313  25.990  1.1359 26.862  1.1751 -0.8719387     1.634370  
1 1 1 -10 -14 6  o 25.145  0.7880 6.2936  0.3946  6.7920  0.5926  5.8966  0.5289  26.032  1.1381 24.258  1.0901 1.774414       1.575956  
1 1 1 -10 -14 7  o 28.612  0.8909 8.0131  0.5018  7.1698  0.6438  9.3181  0.8008  26.743  1.2036 30.481  1.3137 -3.737371      1.781708  
1 1 1 -10 -14 8  o 51.514  1.5349 26.725  1.5802  26.079  2.1833  27.435  2.2900  50.866  2.1461 52.163  2.1951 -1.296764      3.069868  
1 1 1 -10 -14 9  o 42.577  1.2738 18.226  1.0845  18.452  1.5534  18.012  1.5146  42.832  1.8134 42.321  1.7894 0.5104637      2.547634  
1 1 1 -10 -14 10 o 27.716  0.8730 7.6638  0.4819  7.3007  0.6470  8.1163  0.7222  26.985  1.1987 28.448  1.2694 -1.462835      1.745956  
1 1 1 -10 -14 11 o 23.666  1.0908 0.0000  0.0000  ?       ?       5.6134  0.5163  ?       ?      23.666  1.0908 ?              ?         
1 1 1 -10 -14 12 o 28.548  1.2149 8.1466  0.6905  8.7456  1.0383  7.6717  0.9246  29.478  1.7612 27.618  1.6739 1.860479       2.429739  
1 1 1 -10 -14 13 o 64.871  2.7885 43.591  3.6170  44.212  5.1852  43.002  5.0481  65.306  3.9699 64.436  3.9171 0.8698730      5.577075  
1 1 1 -10 -14 14 o 46.418  1.4045 21.735  1.3026  21.038  1.7940  22.512  1.8943  45.637  1.9655 47.198  2.0068 -1.560932      2.808954  
1 1 1 -10 -14 15 o 10.134  0.9394 0.0000  0.0000  ?       ?       1.0295  0.1904  ?       ?      10.134  0.9394 ?              ?         
1 1 1 -10 -14 16 o 29.122  0.9239 8.5231  0.5380  8.3242  0.7503  8.7336  0.7718  28.773  1.3038 29.472  1.3094 -0.6983585     1.847833  
1 1 1 -10 -14 17 o 28.875  0.9301 8.3820  0.5365  8.5695  0.7820  8.2152  0.7373  29.176  1.3401 28.573  1.2903 0.6026497      1.860277  
1 1 1 -10 -14 18 o 37.454  1.1500 14.191  0.8613  14.217  1.2283  14.166  1.2081  37.485  1.6384 37.424  1.6141 0.6172562E-01  2.299937  
1 1 1 -10 -14 19 o 26.044  1.2313 0.0000  0.0000  ?       ?       6.8326  0.6414  ?       ?      26.044  1.2313 ?              ?         
1 1 1 -10 -14 20 o 13.882  0.9359 0.0000  0.0000  ?       ?       1.9371  0.2598  ?       ?      13.882  0.9359 ?              ?         
1 1 1 -10 -14 21 o 12.307  0.9177 0.0000  0.0000  ?       ?       1.5230  0.2259  ?       ?      12.307  0.9177 ?              ?         
1 1 1 -10 -14 22 o 10.790  0.9094 0.0000  0.0000  ?       ?       1.1717  0.1962  ?       ?      10.790  0.9094 ?              ?         
1 1 1 -10 -14 23 o 18.142  1.4652 3.5190  0.5125  2.7971  0.7786  4.0710  0.6808  16.346  2.3817 19.938  1.7074 -3.592091      2.930454  
1 1 1 -10 -14 24 o 8.9412  1.9199 0.9106  0.4044  0.2950  0.6981  1.2215  0.4962  7.3196  2.9954 10.563  2.4023 -3.243202      3.839720  
1 1 1 -10 -14 25 o 12.989  0.6969 1.6881  0.1786  2.1224  0.2673  1.3378  0.2401  14.490  0.9225 11.487  1.0450 3.003338       1.393882  
1 1 1 -10 -14 26 o 15.972  0.9843 0.0000  0.0000  ?       ?       2.5906  0.3144  ?       ?      15.972  0.9843 ?              ?         
1 1 1 -10 -14 28 o 4.8999  0.8277 0.2078  0.1228  0.5387  0.1582  -0.2954 0.1950  7.2298  1.0937 2.5700  1.2426 4.659882       1.655383  
1 1 1 -10 -14 29 o 8.9185  1.0448 0.8189  0.1864  0.8189  0.1864  ?       ?       8.9185  1.0448 ?       ?      ?              ?         
1 1 1 -10 -14 30 o 13.005  0.9760 1.7452  0.2539  1.7452  0.2539  ?       ?       13.005  0.9760 ?       ?      ?              ?         
1 1 1 -10 -14 32 o 8.3211  0.9473 0.7833  0.1465  1.0060  0.2011  0.5316  0.2138  9.8193  1.0240 6.8228  1.5940 2.996471       1.894552  
1 1 1 -10 -14 33 o 6.4537  1.1494 0.4757  0.1467  0.4364  0.1910  0.5322  0.2290  6.1642  1.5495 6.7433  1.6980 -0.5791721     2.298726  
1 1 1 -10 -14 34 o 5.8707  2.8363 -0.2565 1.0085  -0.2565 1.0085  ?       ?       5.8707  2.8363 ?       ?      ?              ?         
1 1 1 -10 -13 1  o 44.655  1.8830 0.0000  0.0000  ?       ?       20.058  1.6817  ?       ?      44.655  1.8830 ?              ?         
1 1 1 -10 -13 2  o 57.514  1.7116 33.075  1.9553  31.068  2.5893  35.737  2.9826  55.519  2.3319 59.508  2.5060 -3.989132      3.423143  
1 1 1 -10 -13 3  o 20.579  0.9788 4.2401  0.4020  4.3244  0.5901  4.1670  0.5492  20.768  1.4207 20.389  1.3467 0.3785725      1.957536  
1 1 1 -10 -13 4  o 33.320  2.0363 11.158  1.3570  11.158  1.3570  ?       ?       33.320  2.0363 ?       ?      ?              ?         
1 1 1 -10 -13 5  o 23.440  1.0935 5.4608  0.5099  5.0577  0.6794  5.9807  0.7715  22.460  1.5125 24.420  1.5797 -1.960546      2.186997  
1 1 1 -10 -13 6  f 30.273  1.3271 9.2006  0.8035  9.2538  1.1448  9.1489  1.1279  30.359  1.8855 30.188  1.8681 0.1714287      2.654218  
1 1 1 -10 -13 7  o 73.785  2.1938 55.017  3.2366  55.702  4.6347  54.365  4.5219  74.228  3.1220 73.341  3.0828 0.8864059      4.387516  
1 1 1 -10 -13 10 o 42.375  1.2669 18.012  1.0730  17.610  1.4860  18.451  1.5511  41.882  1.7740 42.867  1.8092 -0.9849014     2.533818  
1 1 1 -10 -13 11 o 56.788  1.6897 32.502  1.9191  32.378  2.7038  32.628  2.7244  56.680  2.3852 56.897  2.3942 -0.2173538     3.379486  
1 1 1 -10 -13 12 o 39.757  1.2019 15.869  0.9553  16.175  1.3754  15.583  1.3278  40.126  1.7139 39.387  1.6855 0.7390556      2.403845  
1 1 1 -10 -13 13 o 45.725  1.3723 21.036  1.2544  21.347  1.8057  20.747  1.7439  46.048  1.9607 45.403  1.9205 0.6457443      2.744530  
1 1 1 -10 -13 14 o 26.616  0.8532 7.1005  0.4539  7.1947  0.6551  7.0135  0.6295  26.785  1.2229 26.447  1.1901 0.3373909      1.706459  
1 1 1 -10 -13 15 o 14.990  0.7186 2.1859  0.2105  1.9621  0.2658  2.5624  0.3448  13.993  0.9499 15.987  1.0785 -1.993195      1.437119  
1 1 1 -10 -13 16 o 34.202  1.4491 11.686  0.9819  10.867  1.2868  12.828  1.5192  32.800  1.9616 35.603  2.1335 -2.803360      2.898206  
1 1 1 -10 -13 17 o 17.095  0.9412 2.9299  0.3218  2.9299  0.3218  ?       ?       17.095  0.9412 ?       ?      ?              ?         
1 1 1 -10 -13 18 o 15.708  0.9927 0.0000  0.0000  ?       ?       2.4758  0.3119  ?       ?      15.708  0.9927 ?              ?         
1 1 1 -10 -13 19 o 15.621  2.4532 2.5010  0.7664  2.5010  0.7664  ?       ?       15.621  2.4532 ?       ?      ?              ?         
1 1 1 -10 -13 20 o 28.971  0.9336 8.4628  0.5409  8.5050  0.7699  8.4217  0.7601  29.041  1.3255 28.901  1.3150 0.1406231      1.867141  
1 1 1 -10 -13 21 o 10.879  0.7143 1.0798  0.1456  1.8492  0.2481  0.6757  0.1798  13.566  0.9145 8.1916  1.0975 5.374056       1.428565  
1 1 1 -10 -13 22 o 10.271  0.6083 1.0420  0.1239  0.9171  0.1628  1.2134  0.1908  9.5536  0.8523 10.988  0.8681 -1.434487      1.216521  
1 1 1 -10 -13 24 o 17.702  0.7349 3.1641  0.2601  3.1081  0.3700  3.2189  0.3658  17.545  1.0543 17.860  1.0242 -0.3146973     1.469854  
1 1 1 -10 -13 25 o 18.264  1.5715 3.5130  0.5714  3.4216  0.8423  3.5910  0.7777  17.995  2.3403 18.533  2.0981 -0.5378952     3.143080  
1 1 1 -10 -13 26 o 12.212  0.9500 1.5099  0.2320  1.5099  0.2320  ?       ?       12.212  0.9500 ?       ?      ?              ?         
1 1 1 -10 -13 27 o 11.394  0.9988 0.0000  0.0000  ?       ?       1.3192  0.2276  ?       ?      11.394  0.9988 ?              ?         
1 1 1 -10 -13 28 o 12.883  0.7164 1.6744  0.1831  1.5371  0.2413  1.8611  0.2813  12.275  0.9827 13.491  1.0426 -1.215402      1.432730  
1 1 1 -10 -13 29 o 9.0967  1.2718 0.0000  0.0000  ?       ?       0.8657  0.2314  ?       ?      9.0967  1.2718 ?              ?         
1 1 1 -10 -13 30 o 3.0528  1.3460 -0.0309 0.1600  -0.0309 0.1600  ?       ?       3.0528  1.3460 ?       ?      ?              ?         
1 1 1 -10 -13 31 o 12.477  1.0875 0.0000  0.0000  ?       ?       1.6193  0.2714  ?       ?      12.477  1.0875 ?              ?         
1 1 1 -10 -13 33 o 7.1806  1.4782 0.5823  0.2050  0.5823  0.2050  ?       ?       7.1806  1.4782 ?       ?      ?              ?         
1 1 1 -10 -13 34 o 5.4577  1.1423 0.3585  0.1495  0.5133  0.1927  0.1242  0.2370  6.6871  1.4801 4.2283  1.7404 2.458769       2.284669  
1 1 1 -10 -12 1  o 18.449  0.8220 3.5180  0.2910  2.9625  0.4609  3.8861  0.3752  17.195  1.3403 19.703  0.9522 -2.508327      1.644038  
1 1 1 -10 -12 2  o 80.546  2.3910 65.606  3.8506  64.650  5.3676  66.620  5.5271  79.948  3.3570 81.143  3.4057 -1.195297      4.782076  
1 1 1 -10 -12 3  o 30.447  0.9339 9.2637  0.5673  8.9941  0.7710  9.5821  0.8377  29.966  1.2864 30.928  1.3543 -0.9612579     1.867877  
1 1 1 -10 -12 4  o 90.961  3.3465 84.154  5.7034  83.614  6.9393  85.277  10.012  90.833  3.8198 91.089  5.4958 -0.2558060     6.692926  
1 1 1 -10 -12 5  o 70.509  2.0897 50.056  2.9447  48.976  4.0718  51.241  4.2637  69.719  2.9202 71.299  2.9900 -1.580719      4.179420  
1 1 1 -10 -12 6  o 50.320  1.4923 25.412  1.5015  25.739  2.1530  25.102  2.0951  50.634  2.1260 50.006  2.0948 0.6279221      2.984650  
1 1 1 -10 -12 7  o 70.233  2.0813 49.619  2.9197  51.243  4.2622  48.183  4.0078  71.306  2.9887 69.161  2.8975 2.145737       4.162626  
1 1 1 -10 -12 8  o 16.999  0.6306 2.8897  0.2142  3.0531  0.3071  2.7349  0.2990  17.467  0.8790 16.531  0.9043 0.9355965      1.261157  
1 1 1 -10 -12 9  o 78.265  3.3245 62.492  5.2032  61.808  7.2877  63.204  7.4313  77.835  4.6815 78.695  4.7216 -0.8605118     6.649047  
1 1 1 -10 -12 10 o 36.511  1.5906 13.391  1.1612  13.159  1.6224  13.635  1.6628  36.187  2.2417 36.835  2.2571 -0.6474838     3.181182  
1 1 1 -10 -12 11 o 50.557  1.5071 25.679  1.5239  25.616  2.1483  25.742  2.1620  50.496  2.1272 50.619  2.1355 -0.1231346     3.014231  
1 1 1 -10 -12 12 o 36.644  1.1221 13.465  0.8223  13.332  1.1629  13.599  1.1630  36.462  1.5946 36.827  1.5790 -0.3643608     2.244102  
1 1 1 -10 -12 13 o 46.530  1.3942 21.699  1.2951  20.899  1.7690  22.624  1.9013  45.611  1.9392 47.448  2.0035 -1.837795      2.788315  
1 1 1 -10 -12 14 o 30.879  0.9711 9.5614  0.5997  9.4068  0.8462  9.7174  0.8499  30.628  1.3815 31.130  1.3651 -0.5025139     1.942160  
1 1 1 -10 -12 15 o 34.820  1.0777 12.174  0.7505  12.025  1.0602  12.322  1.0625  34.607  1.5318 35.033  1.5163 -0.4259644     2.155411  
1 1 1 -10 -12 16 o 21.241  0.7326 4.5056  0.3106  4.2598  0.4238  4.7909  0.4566  20.618  1.0278 21.865  1.0442 -1.246683      1.465188  
1 1 1 -10 -12 17 o 17.210  0.7878 2.9563  0.2701  2.8205  0.3630  3.1247  0.4042  16.771  1.0822 17.649  1.1451 -0.8781128     1.575563  
1 1 1 -10 -12 18 o 2.9619  0.9271 -0.0762 0.1105  -0.1503 0.1491  0.0143  0.1647  2.5236  1.1818 3.4003  1.4287 -0.8767347     1.854153  
1 1 1 -10 -12 19 o 9.0339  0.9364 0.0000  0.0000  ?       ?       0.8185  0.1692  ?       ?      9.0339  0.9364 ?              ?         
1 1 1 -10 -12 20 o 26.422  0.8777 6.9219  0.4589  7.7238  0.7148  6.3596  0.5986  27.698  1.2903 25.146  1.1903 2.552160       1.755484  
1 1 1 -10 -12 21 o 18.555  0.7239 3.2491  0.2591  4.3125  0.4444  2.7018  0.3188  20.709  1.0730 16.400  0.9721 4.309200       1.447846  
1 1 1 -10 -12 22 o 38.942  1.2129 15.417  0.9436  15.748  1.3724  15.119  1.2995  39.327  1.7449 38.557  1.6851 0.7699738      2.425763  
1 1 1 -10 -12 23 o 23.969  0.8824 5.7073  0.4173  6.3882  0.6583  5.2497  0.5396  25.132  1.3096 22.806  1.1831 2.325520       1.764857  
1 1 1 -10 -12 24 o 28.535  0.9549 8.2029  0.5401  8.6862  0.8299  7.8479  0.7113  29.237  1.4193 27.833  1.2778 1.404669       1.909737  
1 1 1 -10 -12 26 o 10.181  1.6533 1.6113  0.2781  -0.1153 0.8786  1.8036  0.2932  7.0255  3.1185 13.337  1.0992 -6.311070      3.306579  
1 1 1 -10 -12 27 o 7.7970  1.4764 0.8076  0.2048  0.8990  0.2160  -0.0051 0.6441  9.3872  1.1503 6.2068  2.7196 3.180381       2.952896  
1 1 1 -10 -12 28 f 7.8141  1.5002 0.0000  0.0000  ?       ?       0.6524  0.2261  ?       ?      7.8141  1.5002 ?              ?         
1 1 1 -10 -12 29 o 4.0966  1.0740 0.0392  0.1367  -0.1725 0.1811  0.3189  0.2082  2.7547  1.2923 5.4384  1.7157 -2.683718      2.147941  
1 1 1 -10 -12 30 o 20.296  1.3265 4.3161  0.5384  4.3161  0.5384  ?       ?       20.296  1.3265 ?       ?      ?              ?         
1 1 1 -10 -12 31 o 7.5679  1.0768 0.6364  0.1565  0.6487  0.2102  0.6211  0.2343  7.6981  1.4188 7.4377  1.6201 0.2603526      2.153518  
1 1 1 -10 -12 32 o 2.3251  1.1591 0.0000  0.0000  ?       ?       -0.5329 0.2177  ?       ?      2.3251  1.1591 ?              ?         
1 1 1 -10 -12 34 o 3.0049  0.9826 -0.1759 0.1506  0.0077  0.1892  -0.4941 0.2491  3.3992  1.4817 2.6105  1.2909 0.7886021      1.965134  
1 1 1 -10 -11 1  o 21.576  0.6986 4.6071  0.2992  4.2629  0.3946  5.0724  0.4588  20.639  0.9560 22.512  1.0189 -1.873373      1.397175  
1 1 1 -10 -11 2  o 84.206  2.4952 71.455  4.1973  69.503  5.7708  73.647  6.1160  82.998  3.4765 85.414  3.5802 -2.415894      4.990366  
1 1 1 -10 -11 3  o 88.327  2.6180 78.611  4.6193  76.418  6.3496  81.077  6.7327  87.032  3.6478 89.622  3.7561 -2.590057      5.235961  
1 1 1 -10 -11 4  o 60.769  1.7948 37.057  2.1804  36.422  3.0311  37.738  3.1388  60.232  2.5162 61.307  2.5599 -1.074654      3.589527  
1 1 1 -10 -11 5  o 71.312  2.1068 51.096  3.0034  52.039  4.3270  50.218  4.1722  71.943  3.0072 70.680  2.9515 1.262962       4.213632  
1 1 1 -10 -11 6  o 47.719  1.4174 22.816  1.3523  22.494  1.8828  23.160  1.9435  47.372  1.9872 48.066  2.0217 -0.6935196     2.834806  
1 1 1 -10 -11 7  o 27.291  0.8498 7.4469  0.4636  7.2157  0.6430  7.6972  0.6691  26.851  1.1973 27.732  1.2063 -0.8811893     1.699667  
1 1 1 -10 -11 8  o 55.672  1.6514 31.095  1.8386  30.863  2.5865  31.331  2.6142  55.462  2.3317 55.881  2.3391 -0.4185219     3.302737  
1 1 1 -10 -11 9  o 10.216  0.8902 0.0000  0.0000  ?       ?       1.0442  0.1819  ?       ?      10.216  0.8902 ?              ?         
1 1 1 -10 -11 10 o 28.772  0.8969 8.2877  0.5161  8.2715  0.7330  8.3036  0.7267  28.744  1.2750 28.800  1.2617 -0.5610847E-01 1.793735  
1 1 1 -10 -11 11 o 89.959  2.6737 81.619  4.8000  78.599  6.5339  85.160  7.0747  88.177  3.7050 91.742  3.8558 -3.565392      5.347335  
1 1 1 -10 -11 12 o 37.961  1.6647 14.325  1.2522  15.595  1.9347  13.409  1.6426  39.386  2.4561 36.536  2.2479 2.849304       3.329477  
1 1 1 -10 -11 13 o 56.799  2.4171 32.630  2.7457  32.699  3.9008  32.562  3.8653  56.856  3.4304 56.742  3.4061 0.1147995      4.834133  
1 1 1 -10 -11 14 o 48.996  1.4647 24.070  1.4331  23.295  1.9629  24.955  2.0973  48.157  2.0380 49.835  2.1042 -1.678558      2.929393  
1 1 1 -10 -11 15 o 11.181  0.6513 1.2444  0.1452  1.3868  0.2141  1.1231  0.1975  11.770  0.9095 10.592  0.9324 1.178252       1.302515  
1 1 1 -10 -11 16 f 15.810  0.9714 0.0000  0.0000  ?       ?       2.5033  0.3072  ?       ?      15.810  0.9714 ?              ?         
1 1 1 -10 -11 17 o 25.129  0.8636 6.3327  0.4335  6.3282  0.6282  6.3367  0.5991  25.119  1.2504 25.139  1.1915 -0.2025032E-01 1.727226  
1 1 1 -10 -11 18 o 34.010  1.0587 11.627  0.7199  11.632  1.0313  11.623  1.0054  34.014  1.5159 34.006  1.4784 0.8728027E-02  2.117450  
1 1 1 -10 -11 19 o 38.675  1.6439 15.180  1.2711  14.942  1.7685  15.434  1.8282  38.367  2.3047 38.983  2.3448 -0.6165810     3.287817  
1 1 1 -10 -11 20 f 21.915  0.9742 4.6623  0.4159  4.1315  0.5213  5.5910  0.6896  20.269  1.2860 23.560  1.4636 -3.290411      1.948342  
1 1 1 -10 -11 21 o 25.762  1.1499 6.9205  0.5600  7.4459  0.7035  6.0114  0.9254  27.191  1.2936 24.333  1.9015 2.858286       2.299768  
1 1 1 -10 -11 22 o 17.173  0.7506 2.9441  0.2569  3.2501  0.3827  2.6932  0.3465  17.979  1.0644 16.367  1.0585 1.612131       1.501132  
1 1 1 -10 -11 23 f 25.061  0.8695 6.3048  0.4328  6.6361  0.6585  6.0530  0.5741  25.626  1.2849 24.496  1.1719 1.130400       1.739069  
1 1 1 -10 -11 24 o 6.1817  0.9905 0.3132  0.1267  0.1244  0.1536  0.7156  0.2243  3.9563  1.4645 8.4071  1.3341 -4.450767      1.981063  
1 1 1 -10 -11 25 o 2.9533  0.9525 -0.2135 0.1239  -0.3474 0.1543  0.0294  0.2078  2.0638  1.0194 3.8429  1.6092 -1.779021      1.904909  
1 1 1 -10 -11 26 o 12.586  1.0774 0.0000  0.0000  ?       ?       1.6022  0.2712  ?       ?      12.586  1.0774 ?              ?         
1 1 1 -10 -11 27 o 23.260  0.8668 5.3429  0.3952  6.4195  0.6419  4.6861  0.5015  25.066  1.2805 21.455  1.1687 3.611984       1.733595  
1 1 1 -10 -11 28 o 13.205  3.5448 2.1735  0.9560  2.1735  0.9560  ?       ?       13.205  3.5448 ?       ?      ?              ?         
1 1 1 -10 -11 29 o 4.2803  1.1829 0.1216  0.1416  0.0906  0.1761  0.1784  0.2382  3.8444  1.5301 4.7161  1.8045 -0.8716621     2.365844  
1 1 1 -10 -11 30 o 12.242  1.2206 0.0000  0.0000  ?       ?       1.5639  0.2988  ?       ?      12.242  1.2206 ?              ?         
1 1 1 -10 -11 31 o 9.1941  1.2600 0.8868  0.2317  0.8868  0.2317  ?       ?       9.1941  1.2600 ?       ?      ?              ?         
1 1 1 -10 -11 32 o 6.3830  1.2182 0.4207  0.1652  0.2336  0.2106  0.7204  0.2665  4.8118  1.7219 7.9542  1.7236 -3.142481      2.436355  
1 1 1 -10 -11 33 o 8.8283  1.1318 0.8765  0.1903  1.3915  0.2826  0.4491  0.2574  11.459  1.2330 6.1971  1.8983 5.262304       2.263608  
1 1 1 -10 -11 34 o 5.2115  1.2561 0.2193  0.1737  -0.0009 0.2250  0.5443  0.2733  3.6787  1.6096 6.7443  1.9287 -3.065542      2.512148  
1 1 1 -10 -11 35 o 6.0956  1.8384 0.0000  0.0000  ?       ?       0.4527  0.2427  ?       ?      6.0956  1.8384 ?              ?         
1 1 1 -10 -10 1  o 121.442 3.6207 149.508 8.7840  145.415 12.081  154.098 12.795  119.707 5.0460 123.176 5.1937 -3.468651      7.241315  
1 1 1 -10 -10 2  o 95.629  2.8329 92.245  5.4151  90.436  7.5086  94.207  7.8170  94.661  3.9660 96.596  4.0462 -1.935547      5.665795  
1 1 1 -10 -10 3  o 97.647  3.5691 96.852  6.5653  96.952  8.0423  96.653  11.368  97.971  4.1044 97.323  5.8401 0.6480408      7.138172  
1 1 1 -10 -10 4  f 39.100  1.1729 15.181  0.9115  14.196  1.2099  16.474  1.3861  37.648  1.6069 40.552  1.7090 -2.904133      2.345813  
1 1 1 -10 -10 5  o 34.256  1.0355 11.634  0.7045  10.826  0.9319  12.711  1.0761  32.883  1.4170 35.628  1.5102 -2.745148      2.070922  
1 1 1 -10 -10 6  o 40.469  1.2122 16.357  0.9791  15.678  1.3337  17.150  1.4420  39.562  1.6856 41.376  1.7426 -1.813553      2.424437  
1 1 1 -10 -10 7  o 41.039  1.2247 16.856  1.0045  16.456  1.3895  17.294  1.4539  40.530  1.7142 41.548  1.7497 -1.017712      2.449440  
1 1 1 -10 -10 8  o 24.603  0.7842 6.0580  0.3859  6.0015  0.5465  6.1141  0.5449  24.489  1.1158 24.718  1.1023 -0.2289314     1.568448  
1 1 1 -10 -10 9  o 89.513  2.6519 80.440  4.7309  76.769  6.3760  84.937  7.0565  87.270  3.6530 91.757  3.8452 -4.486275      5.303834  
1 1 1 -10 -10 10 o 33.209  1.0183 11.035  0.6759  10.853  0.9373  11.232  0.9756  32.924  1.4234 33.493  1.4565 -0.5688934     2.036520  
1 1 1 -10 -10 11 o 64.780  1.9182 42.077  2.4821  40.880  3.4092  43.428  3.6210  63.805  2.6715 65.755  2.7534 -1.949863      3.836434  
1 1 1 -10 -10 12 o 70.210  2.0800 49.564  2.9206  49.806  4.1531  49.328  4.1078  70.378  2.9506 70.042  2.9324 0.3365402      4.159924  
1 1 1 -10 -10 13 o 11.094  0.6898 1.2249  0.1522  1.4272  0.2237  1.0506  0.2076  11.943  0.9364 10.246  1.0132 1.696809       1.379609  
1 1 1 -10 -10 14 o 59.036  2.5125 35.248  2.9665  35.071  4.1888  35.426  4.2017  58.887  3.5567 59.185  3.5496 -0.2985916     5.024920  
1 1 1 -10 -10 15 o 27.917  1.3979 7.7651  0.7775  7.0344  1.0488  8.6568  1.1585  26.469  1.9812 29.364  1.9727 -2.894785      2.795845  
1 1 1 -10 -10 16 o 25.003  0.8787 6.2109  0.4374  5.4944  0.5905  7.0820  0.6511  23.418  1.2607 26.589  1.2244 -3.170416      1.757373  
1 1 1 -10 -10 17 o 30.848  0.9863 9.5336  0.6080  9.7962  0.8821  9.2959  0.8392  31.251  1.4113 30.445  1.3783 0.8062878      1.972646  
1 1 1 -10 -10 18 o 10.987  1.1258 0.0000  0.0000  ?       ?       1.2100  0.2474  ?       ?      10.987  1.1258 ?              ?         
1 1 1 -10 -10 19 o 36.083  1.1226 12.931  0.8018  14.241  1.2456  12.003  1.0478  37.615  1.6557 34.551  1.5163 3.063576       2.245130  
1 1 1 -10 -10 21 o 12.492  1.0644 1.5668  0.2659  1.5668  0.2659  ?       ?       12.492  1.0644 ?       ?      ?              ?         
1 1 1 -10 -10 22 o 40.315  1.2679 16.485  1.0210  16.608  1.4844  16.375  1.4065  40.444  1.8351 40.186  1.7500 0.2582932      2.535808  
1 1 1 -10 -10 23 o 14.382  0.7403 2.0074  0.2091  1.6112  0.2693  2.6091  0.3318  12.656  1.0637 16.108  1.0299 -3.452205      1.480646  
1 1 1 -10 -10 24 o 30.101  0.9974 9.1654  0.5993  9.3963  0.8797  8.9654  0.8186  30.445  1.4447 29.757  1.3755 0.6873798      1.994825  
1 1 1 -10 -10 25 o 20.126  0.8017 4.0437  0.3201  4.4672  0.4923  3.7338  0.4212  21.021  1.1711 19.231  1.0952 1.789774       1.603397  
1 1 1 -10 -10 26 o 9.6012  1.2534 0.0000  0.0000  ?       ?       0.9354  0.2407  ?       ?      9.6012  1.2534 ?              ?         
1 1 1 -10 -10 27 o 21.759  0.8486 4.6374  0.3584  5.5468  0.6006  4.1346  0.4466  23.328  1.2873 20.191  1.1060 3.137363       1.697149  
1 1 1 -10 -10 28 o 5.5877  1.1002 0.2124  0.1613  -0.1203 0.2114  0.6761  0.2496  3.2479  1.4781 7.9276  1.6302 -4.679667      2.200483  
1 1 1 -10 -10 29 o 13.251  2.3554 2.3816  0.6540  1.3255  1.1940  2.8342  0.7817  10.472  4.0307 16.030  2.4382 -5.558693      4.710724  
1 1 1 -10 -10 30 o 9.4895  1.3430 0.9429  0.2549  0.9429  0.2549  ?       ?       9.4895  1.3430 ?       ?      ?              ?         
1 1 1 -10 -10 31 o 8.3729  1.1189 0.7333  0.1814  0.5641  0.2349  0.9833  0.2856  7.1136  1.6764 9.6323  1.4824 -2.518607      2.237837  
1 1 1 -10 -10 32 f 3.4227  1.6046 0.0000  0.0000  ?       ?       -0.2265 0.2776  ?       ?      3.4227  1.6046 ?              ?         
1 1 1 -10 -10 33 o 9.0039  1.3996 0.8713  0.2520  0.8713  0.2520  ?       ?       9.0039  1.3996 ?       ?      ?              ?         
1 1 1 -10 -10 34 o 5.8428  2.0883 0.0000  0.0000  ?       ?       0.3938  0.3096  ?       ?      5.8428  2.0883 ?              ?         
1 1 1 -10 -10 35 o 4.8642  1.7363 0.2593  0.2140  0.2593  0.2140  ?       ?       4.8642  1.7363 ?       ?      ?              ?         
1 1 1 -10 -9  1  o 98.246  4.1571 98.291  8.1583  95.523  11.206  101.413 11.900  96.807  5.7880 99.686  5.9688 -2.879829      8.314242  
1 1 1 -10 -9  2  o 90.687  3.8196 83.433  6.9191  81.082  9.5039  86.084  10.093  89.351  5.3183 92.022  5.4840 -2.670166      7.639249  
1 1 1 -10 -9  3  o 37.408  2.2107 14.030  1.6539  14.030  1.6539  ?       ?       37.408  2.2107 ?       ?      ?              ?         
1 1 1 -10 -9  4  o 111.594 4.0837 126.870 8.6023  127.179 10.564  126.262 14.821  112.119 4.7110 111.070 6.6718 1.049751       8.167393  
1 1 1 -10 -9  5  o 36.859  1.1084 13.565  0.8155  13.032  1.1112  14.188  1.2005  36.077  1.5400 37.641  1.5947 -1.564251      2.216877  
1 1 1 -10 -9  6  o 29.071  0.8951 8.3331  0.5151  7.6294  0.6728  9.3304  0.8009  27.611  1.2183 30.532  1.3116 -2.921255      1.790141  
1 1 1 -10 -9  7  o 76.837  2.2707 59.251  3.4845  57.452  4.7763  61.298  5.0946  75.599  3.1590 78.075  3.2627 -2.475616      4.541380  
1 1 1 -10 -9  8  o 21.482  0.7385 4.6105  0.3169  4.4793  0.4360  4.7575  0.4615  21.158  1.0303 21.805  1.0581 -0.6469135     1.476910  
1 1 1 -10 -9  9  o 99.332  2.9514 99.488  5.8580  96.988  8.0787  102.261 8.5067  98.029  4.1206 100.635 4.2265 -2.605843      5.902748  
1 1 1 -10 -9  10 o 100.715 2.9920 102.375 6.0228  100.136 8.3361  104.820 8.7115  99.575  4.1858 101.855 4.2764 -2.280518      5.984063  
1 1 1 -10 -9  11 o 24.823  0.8228 5.9230  0.3984  5.1240  0.5005  7.3063  0.6585  22.628  1.1058 27.018  1.2186 -4.390341      1.645574  
1 1 1 -10 -9  12 o 17.474  0.7266 3.0506  0.2536  3.1394  0.3707  2.9725  0.3477  17.713  1.0464 17.236  1.0085 0.4768887      1.453281  
1 1 1 -10 -9  13 o 163.794 4.9447 275.268 16.168  265.699 22.065  286.362 23.758  160.812 6.8604 166.775 7.1229 -5.962585      9.889417  
1 1 1 -10 -9  14 o 67.134  1.9927 45.314  2.6755  45.412  3.7950  45.217  3.7725  67.205  2.8234 67.062  2.8127 0.1428833      3.985344  
1 1 1 -10 -9  15 o 33.490  1.0498 11.228  0.7028  10.891  0.9773  11.589  1.0115  32.970  1.4821 34.010  1.4871 -1.040203      2.099536  
1 1 1 -10 -9  16 o 54.780  2.3496 30.201  2.5658  28.705  3.4627  32.021  3.8209  53.297  3.2485 56.264  3.3956 -2.966972      4.699218  
1 1 1 -10 -9  17 f 50.689  2.2009 25.979  2.2301  26.204  3.2118  25.769  3.0989  50.894  3.1554 50.485  3.0691 0.4091225      4.401808  
1 1 1 -10 -9  18 f 28.068  0.9543 7.9120  0.5345  7.7051  0.7764  8.0985  0.7370  27.715  1.4007 28.420  1.2966 -0.7051830     1.908679  
1 1 1 -10 -9  19 o 13.702  1.0435 0.0000  0.0000  ?       ?       1.8813  0.2860  ?       ?      13.702  1.0435 ?              ?         
1 1 1 -10 -9  20 o 22.561  0.8372 5.0665  0.3743  5.4051  0.5764  4.8196  0.4922  23.203  1.2421 21.919  1.1228 1.284893       1.674337  
1 1 1 -10 -9  21 o 10.418  1.4709 1.1508  0.2325  1.1686  0.2564  1.0682  0.5518  10.787  1.1885 10.049  2.6911 0.7374516      2.941873  
1 1 1 -10 -9  22 o 13.144  0.8846 1.7348  0.2300  1.7160  0.3031  1.7604  0.3533  13.065  1.1600 13.222  1.3360 -0.1565638     1.769295  
1 1 1 -10 -9  23 o 3.9602  1.6010 0.0685  0.1967  0.0685  0.1967  ?       ?       3.9602  1.6010 ?       ?      ?              ?         
1 1 1 -10 -9  24 o 28.414  0.9923 8.1590  0.5631  7.5874  0.7805  8.7795  0.8133  27.372  1.4257 29.455  1.3805 -2.083364      1.984525  
1 1 1 -10 -9  25 o 17.324  0.8360 3.0247  0.2894  3.2097  0.4193  2.8565  0.3998  17.830  1.1760 16.818  1.1886 1.011375       1.672031  
1 1 1 -10 -9  26 o 5.1620  1.7577 0.2539  0.2174  0.2539  0.2174  ?       ?       5.1620  1.7577 ?       ?      ?              ?         
1 1 1 -10 -9  27 o 22.000  0.9041 4.9005  0.3964  5.1479  0.5912  4.6984  0.5342  22.492  1.3141 21.508  1.2420 0.9845028      1.808155  
1 1 1 -10 -9  28 o 15.497  0.8247 2.3782  0.2509  2.1026  0.3198  2.8194  0.4047  14.376  1.1124 16.619  1.2177 -2.243077      1.649331  
1 1 1 -10 -9  29 o 8.9822  1.5322 1.2711  0.3064  -1.3151 0.9907  1.5445  0.3221  5.7071  2.7683 12.257  1.3141 -6.550270      3.064381  
1 1 1 -10 -9  30 o 8.4656  1.1878 1.1832  0.2827  1.7078  0.3061  -1.8685 0.7382  12.844  1.1915 4.0874  2.0553 8.756284       2.375678  
1 1 1 -10 -9  31 o 8.1970  1.2464 0.7546  0.1968  0.7735  0.2598  0.7293  0.3013  8.3881  1.6058 8.0059  1.9067 0.3822575      2.492774  
1 1 1 -10 -9  32 o 6.5079  1.8894 0.4884  0.2604  0.4884  0.2604  ?       ?       6.5079  1.8894 ?       ?      ?              ?         
1 1 1 -10 -9  33 o 5.3548  1.3033 0.2254  0.2146  0.5823  0.2825  -0.2609 0.3298  7.0180  1.9463 3.6916  1.7340 3.326482       2.606659  
1 1 1 -10 -9  34 o 7.3804  1.2477 0.6543  0.2096  1.0561  0.2924  0.2290  0.3008  9.7643  1.4972 4.9965  1.9963 4.767732       2.495364  
1 1 1 -10 -8  1  o 16.023  0.5952 2.5699  0.1906  2.6625  0.2684  2.4757  0.2707  16.314  0.8227 15.731  0.8603 0.5829630      1.190407  
1 1 1 -10 -8  2  o 54.860  1.6229 29.994  1.7725  28.417  2.3739  31.981  2.6647  53.244  2.2293 56.475  2.3592 -3.231907      3.245818  
1 1 1 -10 -8  3  o 101.775 3.7033 105.038 7.1189  105.323 8.7458  104.479 12.255  102.193 4.2791 101.357 6.0455 0.8359070      7.406648  
1 1 1 -10 -8  4  o 44.367  1.3177 19.628  1.1652  18.714  1.5716  20.743  1.7365  43.228  1.8178 45.507  1.9080 -2.278996      2.635310  
1 1 1 -10 -8  5  o 84.840  3.5599 72.632  6.0304  70.231  8.2453  75.394  8.8424  83.352  4.9461 86.328  5.1214 -2.976227      7.119874  
1 1 1 -10 -8  6  o 32.022  1.3455 10.270  0.8617  10.270  1.2199  10.270  1.2174  32.022  1.9047 32.022  1.9010 -0.9918213E-04 2.691042  
1 1 1 -10 -8  7  o 65.688  2.7452 43.437  3.6060  43.865  5.1537  43.026  5.0472  66.003  3.9042 65.374  3.8603 0.6292877      5.490417  
1 1 1 -10 -8  8  o 104.888 3.1079 110.748 6.5076  106.938 8.8823  115.161 9.5613  102.963 4.3134 106.813 4.4757 -3.849983      6.215890  
1 1 1 -10 -8  9  o 73.003  2.1597 53.370  3.1457  51.273  4.2732  55.850  4.6476  71.449  2.9904 74.556  3.1169 -3.106636      4.319438  
1 1 1 -10 -8  10 o 166.871 5.0214 285.335 16.744  278.502 23.107  292.890 24.296  164.823 7.0098 168.918 7.1918 -4.094940      10.04283  
1 1 1 -10 -8  11 o 63.952  1.8940 41.054  2.4225  40.841  3.4082  41.271  3.4438  63.786  2.6716 64.119  2.6855 -0.3336830     3.788066  
1 1 1 -10 -8  12 o 135.398 4.0478 186.678 10.959  184.565 15.325  188.889 15.679  134.628 5.6914 136.168 5.7572 -1.539459      8.095548  
1 1 1 -10 -8  13 o 102.447 3.0457 105.841 6.2277  102.013 8.4848  110.313 9.1694  100.466 4.2227 104.428 4.3903 -3.962334      6.091488  
1 1 1 -10 -8  14 o 34.638  1.0816 11.971  0.7474  12.590  1.1060  11.452  1.0139  35.457  1.5596 33.818  1.4990 1.639118       2.163207  
1 1 1 -10 -8  15 o 20.336  0.7826 4.0479  0.3147  3.5094  0.4100  4.8202  0.4910  18.726  1.0948 21.946  1.1187 -3.219934      1.565293  
1 1 1 -10 -8  16 o 40.531  1.2470 16.452  1.0099  16.035  1.3927  16.914  1.4666  39.992  1.7412 41.071  1.7855 -1.078999      2.493948  
1 1 1 -10 -8  17 o 44.014  1.3384 19.441  1.1781  19.222  1.6554  19.665  1.6770  43.764  1.8913 44.265  1.8942 -0.5010262     2.676737  
1 1 1 -10 -8  18 o 81.866  3.5329 68.997  5.7793  67.149  7.9718  71.046  8.3906  80.740  4.9367 82.991  5.0551 -2.250984      7.065786  
1 1 1 -10 -8  19 o 25.343  0.9067 6.2450  0.4499  7.4030  0.7333  5.5459  0.5698  27.166  1.3496 23.520  1.2112 3.645973       1.813411  
1 1 1 -10 -8  20 o 40.030  1.2431 16.131  0.9952  15.994  1.4130  16.266  1.4019  39.860  1.7724 40.201  1.7436 -0.3411407     2.486296  
1 1 1 -10 -8  21 o 48.304  2.1148 23.623  2.0430  23.623  2.0430  ?       ?       48.304  2.1148 ?       ?      ?              ?         
1 1 1 -10 -8  22 o 7.2693  1.1301 0.5617  0.1839  0.9920  0.2547  0.0933  0.2657  9.9315  1.2821 4.6070  1.8615 5.324480       2.260271  
1 1 1 -10 -8  23 o 39.979  1.7344 16.356  1.3831  17.217  2.0484  15.635  1.8750  40.919  2.5030 39.038  2.4015 1.881779       3.468742  
1 1 1 -10 -8  24 o 2.8899  1.4003 -0.4222 0.2523  -0.4222 0.2523  ?       ?       2.8899  1.4003 ?       ?      ?              ?         
1 1 1 -10 -8  25 o 15.149  1.1474 0.0000  0.0000  ?       ?       2.3149  0.3476  ?       ?      15.149  1.1474 ?              ?         
1 1 1 -10 -8  26 o 12.910  1.2425 0.0000  0.0000  ?       ?       1.6872  0.3208  ?       ?      12.910  1.2425 ?              ?         
1 1 1 -10 -8  28 o 15.149  1.1876 2.3363  0.3598  2.3363  0.3598  ?       ?       15.149  1.1876 ?       ?      ?              ?         
1 1 1 -10 -8  29 o 24.572  1.3098 0.0000  0.0000  ?       ?       6.2054  0.6437  ?       ?      24.572  1.3098 ?              ?         
1 1 1 -10 -8  30 f 5.4583  2.6820 -1.5135 1.0061  -1.5135 1.0061  ?       ?       5.4583  2.6820 ?       ?      ?              ?         
1 1 1 -10 -8  31 o 2.6028  1.2921 -0.5760 0.2567  -0.5760 0.2567  ?       ?       2.6028  1.2921 ?       ?      ?              ?         
1 1 1 -10 -8  32 f 3.8120  1.1964 -0.1540 0.2046  0.1276  0.2649  -0.5699 0.3219  4.5258  1.8475 3.0981  1.5207 1.427756       2.392830  
1 1 1 -10 -8  33 o 2.9274  1.4274 -0.4357 0.2717  -0.4357 0.2717  ?       ?       2.9274  1.4274 ?       ?      ?              ?         
1 1 1 -10 -8  34 o 7.7920  1.0689 0.6067  0.2456  1.6249  0.3382  -0.5288 0.3572  12.241  1.3815 3.3433  1.6314 8.897423       2.137710  
1 1 1 -10 -8  35 o 13.035  1.0401 1.8897  0.2674  2.3010  0.3893  1.5224  0.3679  14.487  1.3435 11.583  1.5881 2.903648       2.080164  
1 1 1 -10 -7  1  o 9.3435  0.8830 0.0000  0.0000  ?       ?       0.8733  0.1650  ?       ?      9.3435  0.8830 ?              ?         
1 1 1 -10 -7  2  o 29.276  0.8968 8.5424  0.5236  8.1522  0.7086  9.0116  0.7770  28.543  1.2412 30.009  1.2947 -1.466156      1.793555  
1 1 1 -10 -7  3  o 99.880  2.9511 100.280 5.8885  97.597  8.0995  103.289 8.5762  98.474  4.1125 101.286 4.2337 -2.811790      5.902252  
1 1 1 -10 -7  4  o 148.514 4.4222 223.775 13.134  222.237 18.444  225.358 18.709  148.004 6.2307 149.024 6.2770 -1.019882      8.844381  
1 1 1 -10 -7  5  o 80.029  2.3637 64.259  3.7808  62.904  5.2347  65.736  5.4666  79.151  3.3068 80.906  3.3783 -1.755089      4.727381  
1 1 1 -10 -7  6  o 70.691  2.0890 50.135  2.9535  50.014  4.1677  50.256  4.1860  70.606  2.9514 70.776  2.9572 -0.1700745     4.177995  
1 1 1 -10 -7  7  o 68.517  2.0244 47.083  2.7737  46.596  3.8809  47.591  3.9657  68.157  2.8471 68.878  2.8788 -0.7214584     4.048861  
1 1 1 -10 -7  8  o 26.964  1.1639 7.0632  0.6140  8.3099  1.0028  6.3155  0.7766  28.810  1.7404 25.119  1.5459 3.690865       2.327838  
1 1 1 -10 -7  9  o 149.768 6.4221 231.929 19.235  230.337 27.019  233.564 27.390  149.265 9.0508 150.272 9.1136 -1.007782      12.84421  
1 1 1 -10 -7  10 o 74.537  2.2045 55.634  3.2789  53.506  4.4592  58.139  4.8381  72.996  3.0544 76.078  3.1797 -3.081863      4.409075  
1 1 1 -10 -7  11 o 99.453  2.9493 99.373  5.8496  95.137  7.9205  104.455 8.6763  97.149  4.0765 101.757 4.2632 -4.608131      5.898537  
1 1 1 -10 -7  12 o 39.801  1.2144 15.777  0.9627  14.955  1.2921  16.802  1.4432  38.644  1.6718 40.958  1.7619 -2.313427      2.428796  
1 1 1 -10 -7  13 f 42.273  1.2800 17.885  1.0815  17.420  1.4983  18.391  1.5628  41.701  1.7965 42.845  1.8237 -1.144840      2.559946  
1 1 1 -10 -7  14 o 35.303  1.1054 12.299  0.7728  11.261  1.0103  13.764  1.1997  33.534  1.5064 37.071  1.6182 -3.536926      2.210816  
1 1 1 -10 -7  15 o 80.320  2.3855 64.929  3.8317  64.262  5.3712  65.620  5.4677  79.902  3.3611 80.738  3.3861 -0.8361588     4.771015  
1 1 1 -10 -7  16 o 82.703  2.4595 68.769  4.0596  66.103  5.5287  71.887  5.9801  80.982  3.4136 84.424  3.5417 -3.442917      4.918943  
1 1 1 -10 -7  17 o 79.647  2.3746 63.647  3.7630  60.108  5.0226  68.175  5.6816  77.165  3.2545 82.130  3.4589 -4.965118      4.749288  
1 1 1 -10 -7  18 o 40.580  1.4819 16.795  1.1817  14.877  1.7822  18.300  1.5785  38.460  2.3169 42.700  1.8484 -4.239956      2.963862  
1 1 1 -10 -7  19 o 10.645  2.1288 1.2323  0.4891  0.6702  0.8173  1.5458  0.6104  9.1453  3.3795 12.145  2.5897 -2.999525      4.257608  
1 1 1 -10 -7  20 o 15.112  1.2571 2.2905  0.3800  2.2905  0.3800  ?       ?       15.112  1.2571 ?       ?      ?              ?         
1 1 1 -10 -7  21 f 23.288  1.0336 5.2362  0.4471  4.9020  0.5327  6.0323  0.8221  22.100  1.2052 24.475  1.6795 -2.374620      2.067152  
1 1 1 -10 -7  22 o 46.775  1.4489 21.833  1.3423  19.917  1.7556  24.530  2.0828  44.361  1.9788 49.189  2.1171 -4.827332      2.897888  
1 1 1 -10 -7  23 o 17.810  1.1726 0.0000  0.0000  ?       ?       3.1894  0.4177  ?       ?      17.810  1.1726 ?              ?         
1 1 1 -10 -7  24 o 4.6938  1.3784 -0.0617 0.2109  -0.2224 0.2566  0.2728  0.3702  3.3953  1.5757 5.9923  2.2620 -2.597062      2.756751  
1 1 1 -10 -7  25 o 8.2814  1.2616 0.7253  0.1990  0.7271  0.2543  0.7224  0.3194  8.3272  1.5842 8.2357  1.9639 0.9148407E-01  2.523233  
1 1 1 -10 -7  26 o 11.813  0.9456 1.3864  0.2206  1.2437  0.2856  1.5974  0.3473  11.080  1.2889 12.546  1.3841 -1.465055      1.891291  
1 1 1 -10 -7  27 o 6.5759  1.0284 -0.0253 0.2061  -0.6713 0.2562  1.1600  0.3470  2.5125  1.2532 10.639  1.6310 -8.126823      2.056825  
1 1 1 -10 -7  28 o 22.050  0.9514 4.8428  0.4143  5.9157  0.6477  4.0999  0.5390  24.065  1.3457 20.034  1.3452 4.030737       1.902753  
1 1 1 -10 -7  29 o 13.220  1.4563 0.0000  0.0000  ?       ?       1.8065  0.3850  ?       ?      13.220  1.4563 ?              ?         
1 1 1 -10 -7  30 o 5.0940  1.9628 0.2050  0.2833  0.2050  0.2833  ?       ?       5.0940  1.9628 ?       ?      ?              ?         
1 1 1 -10 -7  31 o 13.255  2.1092 2.6503  0.6802  0.4959  1.1013  3.9791  0.8649  7.9548  3.5162 18.556  2.3305 -10.60094      4.218367  
1 1 1 -10 -7  32 o 8.7502  3.8519 0.9367  1.3046  0.9367  1.3046  ?       ?       8.7502  3.8519 ?       ?      ?              ?         
1 1 1 -10 -7  33 o 16.983  1.3046 3.0606  0.4431  3.0606  0.4431  ?       ?       16.983  1.3046 ?       ?      ?              ?         
1 1 1 -10 -7  34 o 4.4275  2.0121 0.0000  0.0000  ?       ?       -0.0884 0.3889  ?       ?      4.4275  2.0121 ?              ?         
1 1 1 -10 -7  35 o 3.2107  1.0967 -0.4580 0.2241  -0.1653 0.2908  -0.8857 0.3516  3.5882  1.6700 2.8332  1.4219 0.7549851      2.193388  
1 1 1 -10 -6  1  o 124.205 5.2582 156.967 13.037  151.514 17.790  163.293 19.161  121.927 7.2952 126.484 7.5745 -4.557831      10.51634  
1 1 1 -10 -6  2  o 29.548  1.3182 8.7416  0.7789  8.7375  1.1085  8.7456  1.0948  29.541  1.8762 29.555  1.8521 -0.1409149E-01 2.636394  
1 1 1 -10 -6  3  o 89.837  2.6550 81.052  4.7692  79.869  6.6572  82.299  6.8358  89.166  3.7330 90.508  3.7763 -1.341873      5.310013  
1 1 1 -10 -6  4  o 83.333  2.4604 69.655  4.0981  68.236  5.6762  71.201  5.9229  82.451  3.4421 84.216  3.5165 -1.765045      4.920790  
1 1 1 -10 -6  5  o 83.305  2.4586 69.651  4.0959  69.042  5.7474  70.280  5.8387  82.936  3.4650 83.674  3.4889 -0.7381058     4.917207  
1 1 1 -10 -6  6  o 96.885  2.8654 94.321  5.5509  92.802  7.7437  95.926  7.9610  96.086  4.0296 97.684  4.0749 -1.598068      5.730799  
1 1 1 -10 -6  7  o 95.672  2.8277 91.923  5.4066  89.738  7.4733  94.322  7.8316  94.486  3.9547 96.857  4.0428 -2.371559      5.655463  
1 1 1 -10 -6  8  o 37.058  1.1311 13.740  0.8381  13.956  1.2032  13.536  1.1681  37.341  1.6111 36.775  1.5882 0.5660095      2.262238  
1 1 1 -10 -6  9  o 82.392  2.4386 68.178  4.0184  68.209  5.6830  68.147  5.6827  82.410  3.4480 82.373  3.4494 0.3762817E-01  4.877184  
1 1 1 -10 -6  10 o 112.436 4.7453 128.597 10.671  129.166 15.151  128.037 15.030  112.679 6.7233 112.192 6.6985 0.4867172      9.490651  
1 1 1 -10 -6  11 f 65.399  2.3515 43.538  2.9703  40.662  4.7891  45.336  3.7866  63.578  3.7663 67.220  2.8165 -3.642159      4.702968  
1 1 1 -10 -6  12 o 160.488 4.8110 262.802 15.426  255.902 21.241  270.502 22.440  158.309 6.7088 162.666 6.8974 -4.357422      9.621964  
1 1 1 -10 -6  13 o 31.896  1.0249 10.179  0.6535  10.349  0.9400  10.020  0.9093  32.153  1.4617 31.638  1.4370 0.5144844      2.049771  
1 1 1 -10 -6  14 o 57.421  1.7148 32.927  1.9627  31.324  2.6476  34.883  2.9243  55.881  2.3690 58.962  2.4798 -3.080799      3.429540  
1 1 1 -10 -6  15 o 38.870  1.2044 15.131  0.9362  14.921  1.3111  15.350  1.3372  38.595  1.6985 39.144  1.7081 -0.5496140     2.408836  
1 1 1 -10 -6  16 o 55.649  1.6746 30.966  1.8591  29.704  2.5227  32.466  2.7503  54.416  2.3179 56.882  2.4175 -2.466248      3.349241  
1 1 1 -10 -6  17 o 59.988  1.7965 36.148  2.1547  35.508  3.0042  36.826  3.0922  59.443  2.5270 60.534  2.5541 -1.090508      3.592930  
1 1 1 -10 -6  18 o 67.635  2.8533 0.0000  0.0000  ?       ?       46.108  3.8596  ?       ?      67.635  2.8533 ?              ?         
1 1 1 -10 -6  19 o 21.074  0.9157 3.8482  0.3588  6.5323  0.6693  2.7661  0.4250  25.532  1.3108 16.615  1.2789 8.916807       1.831311  
1 1 1 -10 -6  20 f 24.937  1.5704 6.3688  0.7692  5.6096  1.1585  6.9674  1.0287  23.564  2.4583 26.310  1.9548 -2.746740      3.140824  
1 1 1 -10 -6  21 o 32.555  1.2804 10.798  0.8238  11.984  1.1272  9.4394  1.2070  34.517  1.6328 30.593  1.9726 3.923592       2.560713  
1 1 1 -10 -6  22 o 4.7802  2.0089 0.0000  0.0000  ?       ?       0.0316  0.3258  ?       ?      4.7802  2.0089 ?              ?         
1 1 1 -10 -6  23 o 23.586  0.9320 5.6041  0.4390  5.4913  0.6345  5.7077  0.6080  23.354  1.3584 23.819  1.2763 -0.4650650     1.863962  
1 1 1 -10 -6  24 o 30.301  1.0572 9.0781  0.6298  10.363  1.0086  8.2566  0.8064  32.002  1.5758 28.599  1.4099 3.403681       2.114412  
1 1 1 -10 -6  25 o 19.704  1.0569 3.8203  0.4060  3.4530  0.5105  4.4526  0.6698  18.473  1.3816 20.935  1.5997 -2.462177      2.113760  
1 1 1 -10 -6  26 o 15.965  0.9842 2.4662  0.3047  3.5384  0.4875  1.7786  0.3904  18.697  1.3037 13.233  1.4749 5.463514       1.968472  
1 1 1 -10 -6  29 o 5.0047  2.0912 0.0000  0.0000  ?       ?       0.0871  0.3498  ?       ?      5.0047  2.0912 ?              ?         
1 1 1 -10 -6  30 o 24.706  1.4649 0.0000  0.0000  ?       ?       6.3349  0.7238  ?       ?      24.706  1.4649 ?              ?         
1 1 1 -10 -6  31 o 6.2192  3.0029 -0.9375 1.1247  -0.9375 1.1247  ?       ?       6.2192  3.0029 ?       ?      ?              ?         
1 1 1 -10 -6  32 o 16.423  1.3815 0.0000  0.0000  ?       ?       2.8486  0.4537  ?       ?      16.423  1.3815 ?              ?         
1 1 1 -10 -6  33 o 15.050  1.5074 0.0000  0.0000  ?       ?       2.4456  0.4537  ?       ?      15.050  1.5074 ?              ?         
1 1 1 -10 -6  35 o 6.1137  1.6243 0.4419  0.2720  0.5074  0.3595  0.3541  0.4161  6.4031  2.2540 5.8243  2.3394 0.5787463      3.248575  
1 1 1 -10 -5  1  o 132.760 3.9331 177.627 10.434  173.359 14.394  182.354 15.146  131.097 5.4898 134.424 5.6336 -3.327255      7.866107  
1 1 1 -10 -5  2  o 213.895 7.9942 468.041 31.705  459.677 38.145  486.733 57.024  212.130 8.9910 215.660 13.221 -3.529404      15.98831  
1 1 1 -10 -5  3  o 222.519 6.6858 505.315 29.701  488.912 40.575  524.249 43.594  218.731 9.2752 226.308 9.6316 -7.576706      13.37152  
1 1 1 -10 -5  4  o 83.314  3.4873 69.772  5.8070  68.222  8.0380  71.465  8.3986  82.352  4.8803 84.276  4.9828 -1.924210      6.974627  
1 1 1 -10 -5  5  f 110.389 4.6373 121.847 10.151  113.676 13.352  133.039 15.627  106.097 6.2925 114.681 6.8134 -8.584198      9.274627  
1 1 1 -10 -5  6  o 181.761 5.4087 335.196 19.659  331.621 27.505  338.930 28.108  180.785 7.6072 182.737 7.6907 -1.952377      10.81745  
1 1 1 -10 -5  7  o 104.085 3.0731 108.869 6.3969  109.480 9.0992  108.272 8.9948  104.372 4.3590 103.798 4.3329 0.5745087      6.146105  
1 1 1 -10 -5  8  o 78.355  2.3130 61.504  3.6211  59.927  4.9889  63.259  5.2643  77.299  3.2270 79.412  3.3145 -2.113541      4.625998  
1 1 1 -10 -5  9  o 40.674  1.2405 16.532  1.0081  15.942  1.3883  17.190  1.4662  39.908  1.7394 41.441  1.7690 -1.532646      2.480905  
1 1 1 -10 -5  10 o 25.270  0.8936 6.3587  0.4505  5.8597  0.6139  6.9415  0.6634  24.200  1.2683 26.339  1.2592 -2.139317      1.787254  
1 1 1 -10 -5  11 o 94.633  3.9795 89.895  7.4849  84.551  9.9396  96.895  11.376  91.448  5.4346 97.818  5.8147 -6.370583      7.958993  
1 1 1 -10 -5  12 o 49.214  2.0748 24.053  2.0259  26.269  3.1110  22.421  2.6697  51.156  3.0407 47.273  2.8237 3.883049       4.149574  
1 1 1 -10 -5  13 o 23.904  0.8970 5.5098  0.4196  6.7705  0.6858  4.7555  0.5305  26.009  1.3183 21.800  1.2167 4.209951       1.793958  
1 1 1 -10 -5  14 o 88.154  2.6158 78.265  4.6118  78.024  6.5026  78.510  6.5416  88.018  3.6939 88.290  3.7046 -0.2720261     5.231528  
1 1 1 -10 -5  15 o 94.398  2.8041 89.475  5.2739  85.227  7.0964  94.717  7.8823  91.929  3.8597 96.867  4.0686 -4.937782      5.608109  
1 1 1 -10 -5  16 o 38.520  1.2095 14.857  0.9315  14.529  1.3009  15.202  1.3345  38.084  1.7080 38.956  1.7129 -0.8717613     2.418922  
1 1 1 -10 -5  17 o 68.931  2.0584 47.775  2.8377  47.866  4.0253  47.685  4.0010  68.996  2.9171 68.866  2.9049 0.1291428      4.116777  
1 1 1 -10 -5  18 o 74.430  3.1378 0.0000  0.0000  ?       ?       55.882  4.6709  ?       ?      74.430  3.1378 ?              ?         
1 1 1 -10 -5  19 f 36.798  1.1773 13.581  0.8660  13.625  1.2466  13.540  1.2038  36.854  1.6913 36.743  1.6382 0.1115150      2.354592  
1 1 1 -10 -5  20 o 66.938  2.0133 45.302  2.6924  46.507  3.9172  44.224  3.7068  67.768  2.8901 66.108  2.8036 1.659935       4.026559  
1 1 1 -10 -5  21 o 20.817  1.9695 4.3563  0.7354  4.4994  1.4006  4.3018  0.8641  20.982  3.3376 20.651  2.0920 0.3302612      3.939076  
1 1 1 -10 -5  22 o 23.415  0.9306 5.4502  0.4333  6.0891  0.6565  4.9569  0.5768  24.617  1.3335 22.213  1.2984 2.403627       1.861221  
1 1 1 -10 -5  23 o 31.648  1.0981 10.017  0.6920  8.9239  0.9339  11.347  1.0305  29.746  1.5698 33.549  1.5359 -3.802437      2.196147  
1 1 1 -10 -5  24 o 47.506  1.4914 23.031  1.4168  22.556  1.9946  23.514  2.0130  47.006  2.1216 48.006  2.0966 -0.9998512     2.982760  
1 1 1 -10 -5  25 o 29.903  1.2581 9.1923  0.7448  10.060  1.0189  8.1969  1.0916  31.479  1.6184 28.328  1.9267 3.151566       2.516220  
1 1 1 -10 -5  26 o 18.143  1.3660 3.3336  0.4957  3.3336  0.4957  ?       ?       18.143  1.3660 ?       ?      ?              ?         
1 1 1 -10 -5  27 o 24.531  0.9632 6.0732  0.4712  5.5397  0.6401  6.7041  0.6961  23.360  1.3702 25.703  1.3541 -2.342499      1.926339  
1 1 1 -10 -5  28 o 4.2299  1.8688 -0.0783 0.3106  -0.0783 0.3106  ?       ?       4.2299  1.8688 ?       ?      ?              ?         
1 1 1 -10 -5  29 o 6.5450  1.1058 0.2726  0.2358  1.0159  0.3077  -0.7847 0.3670  9.9030  1.5538 3.1869  1.5737 6.716090       2.211512  
1 1 1 -10 -5  30 o 17.345  0.9718 3.0509  0.3341  2.6205  0.4412  3.6297  0.5117  15.931  1.3847 18.758  1.3639 -2.827278      1.943597  
1 1 1 -10 -5  31 o 8.5577  1.5356 0.8491  0.2645  0.7312  0.3667  0.9770  0.3819  7.9117  2.2247 9.2037  2.1174 -1.292047      3.071265  
1 1 1 -10 -5  32 o 16.821  2.5612 0.0000  0.0000  ?       ?       3.3570  0.8616  ?       ?      16.821  2.5612 ?              ?         
1 1 1 -10 -5  33 o 8.0825  2.3262 0.0000  0.0000  ?       ?       0.8032  0.3964  ?       ?      8.0825  2.3262 ?              ?         
1 1 1 -10 -5  34 o 6.8240  1.6073 0.4985  0.2595  0.2838  0.3265  0.8669  0.4277  5.4123  2.1027 8.2358  2.4314 -2.823425      3.214519  
1 1 1 -10 -5  35 o 7.7733  1.2378 0.6687  0.2912  1.5290  0.3794  -0.5640 0.4542  11.695  1.6222 3.8514  1.8702 7.843695       2.475696  
1 1 1 -10 -4  1  f 160.470 4.7603 259.848 15.257  252.215 20.930  268.504 22.288  157.987 6.6238 162.954 6.8387 -4.966354      9.520677  
1 1 1 -10 -4  2  o 220.634 9.3388 496.495 41.209  496.495 41.209  ?       ?       220.634 9.3388 ?       ?      ?              ?         
1 1 1 -10 -4  3  o 94.837  2.8076 89.724  5.3017  84.962  7.1044  95.708  7.9644  92.023  3.8601 97.651  4.0780 -5.627411      5.615232  
1 1 1 -10 -4  4  o 67.551  2.0008 45.602  2.6987  43.931  3.6893  47.526  3.9579  66.225  2.7854 68.877  2.8731 -2.652176      4.001672  
1 1 1 -10 -4  5  o 136.279 4.9346 188.796 12.794  191.378 15.884  184.028 21.590  137.841 5.7615 134.717 8.0129 3.124374       9.869272  
1 1 1 -10 -4  6  o 114.147 4.7970 130.327 10.866  121.825 14.328  141.833 16.668  109.854 6.5216 118.441 7.0365 -8.586975      9.593936  
1 1 1 -10 -4  7  o 133.915 3.9596 180.531 10.600  177.387 14.727  183.910 15.270  132.714 5.5484 135.115 5.6506 -2.400116      7.919209  
1 1 1 -10 -4  8  o 54.810  1.6400 30.079  1.7977  30.166  2.5562  29.994  2.5287  54.888  2.3286 54.732  2.3101 0.1561966      3.280076  
1 1 1 -10 -4  9  f 211.859 6.3427 457.972 26.861  449.153 37.254  467.521 38.764  209.780 8.8792 213.938 9.0597 -4.157639      12.68540  
1 1 1 -10 -4  10 o 142.217 4.2207 203.570 11.966  194.606 16.155  214.463 17.810  138.800 5.8197 145.633 6.1145 -6.833466      8.441328  
1 1 1 -10 -4  11 o 104.144 3.0828 108.916 6.4095  105.132 8.7521  113.292 9.4126  102.210 4.2814 106.078 4.4367 -3.867905      6.165611  
1 1 1 -10 -4  12 o 22.538  1.1485 4.7580  0.4954  4.0388  0.6031  6.2510  0.8689  20.088  1.5011 24.988  1.7387 -4.899557      2.296990  
1 1 1 -10 -4  13 o 141.916 6.0756 207.008 17.195  198.389 23.284  217.348 25.502  138.779 8.3888 145.052 8.7908 -6.272461      12.15113  
1 1 1 -10 -4  14 o 55.552  1.6645 30.939  1.8490  31.201  2.6441  30.689  2.5865  55.780  2.3701 55.324  2.3377 0.4567719      3.328977  
1 1 1 -10 -4  15 o 22.828  1.2729 0.0000  0.0000  ?       ?       5.2156  0.5812  ?       ?      22.828  1.2729 ?              ?         
1 1 1 -10 -4  16 o 34.677  1.1203 11.963  0.7740  11.138  1.0408  12.983  1.1577  33.350  1.5605 36.004  1.6078 -2.653671      2.240527  
1 1 1 -10 -4  17 o 21.251  0.9456 4.5104  0.4013  4.6956  0.5880  4.3490  0.5489  21.658  1.3576 20.844  1.3168 0.8141499      1.891291  
1 1 1 -10 -4  18 o 19.260  2.0384 5.2223  0.5908  1.4522  1.0440  6.9984  0.7166  12.084  3.8449 26.435  1.3554 -14.35077      4.076769  
1 1 1 -10 -4  19 o 97.268  2.9165 96.239  5.6729  95.145  7.9441  97.378  8.1036  96.711  4.1071 97.825  4.1419 -1.114227      5.833005  
1 1 1 -10 -4  20 o 51.369  1.5684 26.532  1.6095  27.169  2.3438  25.964  2.2141  51.946  2.2560 50.792  2.1796 1.153423       3.136853  
1 1 1 -10 -4  21 o 67.702  2.9685 47.188  4.0115  45.051  5.4668  49.682  5.9049  66.078  4.1366 69.327  4.2587 -3.249168      5.937036  
1 1 1 -10 -4  22 o 22.596  1.3519 0.0000  0.0000  ?       ?       5.1297  0.6110  ?       ?      22.596  1.3519 ?              ?         
1 1 1 -10 -4  23 o 52.797  1.6412 28.249  1.7289  26.674  2.3484  30.113  2.5547  51.208  2.2929 54.386  2.3487 -3.178143      3.282352  
1 1 1 -10 -4  24 o 8.5639  2.2908 0.0000  0.0000  ?       ?       0.7765  0.4001  ?       ?      8.5639  2.2908 ?              ?         
1 1 1 -10 -4  25 o 26.718  1.0407 7.2144  0.5548  7.3349  0.8156  7.1106  0.7570  26.916  1.5151 26.520  1.4272 0.3965168      2.081471  
1 1 1 -10 -4  26 o 19.241  1.1542 3.7997  0.4396  4.3550  0.6157  3.2223  0.6278  20.716  1.4859 17.766  1.7667 2.949982       2.308496  
1 1 1 -10 -4  27 o 22.538  1.3415 0.0000  0.0000  ?       ?       5.1523  0.6047  ?       ?      22.538  1.3415 ?              ?         
1 1 1 -10 -4  29 o 9.1656  1.3505 0.7501  0.2465  0.3405  0.2994  1.6134  0.4346  5.9018  2.0588 12.429  1.7483 -6.527466      2.701030  
1 1 1 -10 -4  30 o 12.643  1.4138 1.6518  0.3575  1.6518  0.3575  ?       ?       12.643  1.4138 ?       ?      ?              ?         
1 1 1 -10 -4  31 o 6.5295  2.1517 0.4746  0.3258  0.4746  0.3258  ?       ?       6.5295  2.1517 ?       ?      ?              ?         
1 1 1 -10 -4  32 o 13.400  3.2818 0.0000  0.0000  ?       ?       2.4026  0.8737  ?       ?      13.400  3.2818 ?              ?         
1 1 1 -10 -4  33 o 6.8769  2.2865 0.5624  0.3678  0.5624  0.3678  ?       ?       6.8769  2.2865 ?       ?      ?              ?         
1 1 1 -10 -4  34 o 8.8559  2.2736 0.0000  0.0000  ?       ?       0.9747  0.4047  ?       ?      8.8559  2.2736 ?              ?         
1 1 1 -10 -4  35 o 8.9150  2.5783 0.0000  0.0000  ?       ?       1.0738  0.4858  ?       ?      8.9150  2.5783 ?              ?         
1 1 1 -10 -3  1  o 145.669 4.3066 213.264 12.522  205.722 17.068  222.055 18.426  142.909 5.9717 148.430 6.2070 -5.521393      8.613286  
1 1 1 -10 -3  2  o 101.585 3.6969 102.505 6.9798  100.467 8.3975  107.060 12.554  100.065 4.1960 103.106 6.0877 -3.040512      7.393710  
1 1 1 -10 -3  3  o 229.063 6.8314 531.306 31.189  507.226 42.056  560.734 46.491  223.419 9.4119 234.708 9.9041 -11.28885      13.66289  
1 1 1 -10 -3  4  o 69.908  2.0879 48.948  2.9192  48.740  4.1242  49.157  4.1327  69.759  2.9560 70.057  2.9495 -0.2981796     4.175828  
1 1 1 -10 -3  5  o 79.237  2.3465 62.901  3.7182  62.213  5.2122  63.613  5.3058  78.797  3.3074 79.678  3.3295 -0.8803635     4.693023  
1 1 1 -10 -3  6  o 105.964 3.1260 112.404 6.6114  108.323 9.0106  117.163 9.7308  103.893 4.3365 108.034 4.5036 -4.140923      6.251991  
1 1 1 -10 -3  7  o 112.190 4.7100 124.619 10.412  140.623 16.523  114.079 13.409  118.000 7.0013 106.381 6.3023 11.61906       9.419999  
1 1 1 -10 -3  8  o 120.752 3.5705 146.626 8.6229  146.241 12.166  147.014 12.224  120.594 5.0440 120.910 5.0550 -0.3166275     7.141075  
1 1 1 -10 -3  9  o 123.607 3.6535 153.647 9.0269  150.723 12.518  156.815 13.029  122.391 5.1139 124.824 5.2191 -2.433144      7.306920  
1 1 1 -10 -3  10 o 46.616  1.4151 21.731  1.3185  21.163  1.8259  22.351  1.9059  45.979  1.9856 47.252  2.0168 -1.272469      2.830158  
1 1 1 -10 -3  11 o 61.514  1.8385 37.917  2.2618  37.781  3.1806  38.056  3.2169  61.403  2.5899 61.625  2.6101 -0.2225647     3.676976  
1 1 1 -10 -3  12 o 152.951 4.5633 236.983 13.938  229.868 19.096  245.096 20.391  150.537 6.3428 155.365 6.5623 -4.828659      9.126577  
1 1 1 -10 -3  13 o 94.515  3.9828 89.679  7.4779  84.228  9.9073  96.895  11.400  91.248  5.4288 97.783  5.8292 -6.535095      7.965615  
1 1 1 -10 -3  14 o 104.564 3.7916 111.949 7.6070  106.496 12.513  115.145 9.5806  102.317 6.1149 106.811 4.4848 -4.493866      7.583282  
1 1 1 -10 -3  15 o 42.146  1.3177 17.697  1.1066  16.698  1.4893  18.928  1.6536  40.827  1.8240 43.465  1.9022 -2.637886      2.635339  
1 1 1 -10 -3  16 o 67.215  2.0074 45.356  2.6967  46.279  3.8990  44.509  3.7338  67.866  2.8725 66.564  2.8047 1.302750       4.014712  
1 1 1 -10 -3  17 o 44.846  1.4027 20.158  1.2579  19.712  1.7749  20.608  1.7830  44.347  2.0012 45.345  1.9660 -0.9985161     2.805364  
1 1 1 -10 -3  18 o 86.838  2.5908 76.132  4.4984  77.110  6.4536  75.208  6.2735  87.373  3.6931 86.302  3.6346 1.070877       5.181685  
1 1 1 -10 -3  19 o 129.867 3.9369 173.771 10.225  173.532 14.453  174.011 14.469  129.777 5.5686 129.957 5.5667 -0.1802826     7.873796  
1 1 1 -10 -3  20 o 19.580  1.3875 3.8431  0.5434  3.8431  0.5434  ?       ?       19.580  1.3875 ?       ?      ?              ?         
1 1 1 -10 -3  21 o 33.687  1.1470 11.293  0.7673  12.295  1.1728  10.543  1.0146  34.976  1.6765 32.398  1.5658 2.577610       2.294008  
1 1 1 -10 -3  22 o 41.043  1.9670 17.085  1.6099  15.426  2.1993  19.000  2.3631  38.894  2.8273 43.192  2.7356 -4.297909      3.934065  
1 1 1 -10 -3  23 o 33.851  1.1838 11.575  0.8004  11.013  1.1407  12.120  1.1233  33.031  1.7267 34.670  1.6200 -1.639420      2.367669  
1 1 1 -10 -3  24 o 52.799  1.6403 28.513  1.7320  28.064  2.4319  28.976  2.4673  52.376  2.3215 53.222  2.3179 -0.8459396     3.280607  
1 1 1 -10 -3  25 o 31.507  1.1458 10.042  0.7209  9.3218  0.9964  10.833  1.0444  30.318  1.6433 32.696  1.5971 -2.377357      2.291537  
1 1 1 -10 -3  26 o 25.376  1.2879 6.5331  0.6448  6.2986  0.8391  6.8714  1.0077  24.863  1.6874 25.890  1.9461 -1.026754      2.575747  
1 1 1 -10 -3  27 o 12.177  1.5832 1.5123  0.3856  1.5123  0.3856  ?       ?       12.177  1.5832 ?       ?      ?              ?         
1 1 1 -10 -3  28 o 28.665  1.0731 8.3236  0.6121  7.4696  0.8198  9.3995  0.9202  27.020  1.5171 30.309  1.5180 -3.289618      2.146142  
1 1 1 -10 -3  29 o 12.409  1.2616 1.6607  0.2970  1.9996  0.4115  1.2922  0.4292  13.923  1.4778 10.894  2.0453 3.029550       2.523278  
1 1 1 -10 -3  30 o 15.315  1.6553 0.0000  0.0000  ?       ?       2.4521  0.5070  ?       ?      15.315  1.6553 ?              ?         
1 1 1 -10 -3  31 o 9.4608  1.5204 1.0204  0.2802  0.9004  0.3723  1.1772  0.4256  8.8250  2.1303 10.097  2.1700 -1.271570      3.040891  
1 1 1 -10 -3  32 o 8.3752  2.4204 0.7731  0.7168  -0.7448 1.4417  1.2715  0.8261  7.1297  3.4320 9.6206  3.4138 -2.490992      4.840753  
1 1 1 -10 -3  33 o 12.084  1.3911 1.6806  0.3224  1.7549  0.4271  1.5821  0.4915  12.639  1.6894 11.528  2.2105 1.110860       2.782115  
1 1 1 -10 -3  34 o 4.2331  1.7253 0.1156  0.2307  0.1156  0.2307  ?       ?       4.2331  1.7253 ?       ?      ?              ?         
1 1 1 -10 -3  35 f 4.2466  2.0148 0.0000  0.0000  ?       ?       -0.3330 0.4619  ?       ?      4.2466  2.0148 ?              ?         
1 1 1 -10 -2  1  o 54.748  1.6285 29.985  1.7825  29.481  2.4798  30.523  2.5639  54.273  2.2845 55.223  2.3215 -0.9500542     3.257043  
1 1 1 -10 -2  2  o 308.616 9.3015 977.990 57.406  970.040 80.488  986.222 81.899  307.377 13.093 309.854 13.216 -2.477203      18.60303  
1 1 1 -10 -2  3  o 69.977  2.0683 48.780  2.8832  46.402  3.8746  51.731  4.3158  68.078  2.8457 71.876  3.0023 -3.798172      4.136643  
1 1 1 -10 -2  4  o 58.634  1.7472 34.358  2.0467  33.368  2.8148  35.469  2.9811  57.740  2.4375 59.528  2.5040 -1.788055      3.494487  
1 1 1 -10 -2  5  o 248.658 7.4152 628.406 36.868  620.384 51.465  636.861 52.840  247.056 10.416 250.260 10.557 -3.204147      14.83031  
1 1 1 -10 -2  6  o 246.547 7.3581 617.233 36.229  598.583 49.644  638.482 52.991  242.640 10.230 250.454 10.579 -7.813400      14.71622  
1 1 1 -10 -2  7  o 115.409 3.4085 133.329 7.8489  128.205 10.669  139.375 11.588  113.009 4.7203 117.809 4.9182 -4.800568      6.816910  
1 1 1 -10 -2  8  o 130.814 5.4959 173.096 14.376  174.992 20.557  171.281 20.113  131.506 7.8159 130.121 7.7286 1.384979       10.99185  
1 1 1 -10 -2  9  o 264.356 7.9775 716.789 42.108  693.989 57.589  742.982 61.725  259.978 11.076 268.734 11.484 -8.756958      15.95509  
1 1 1 -10 -2  10 o 59.321  1.7752 35.235  2.1058  34.781  2.9478  35.707  3.0092  58.931  2.5010 59.710  2.5199 -0.7787132     3.550324  
1 1 1 -10 -2  11 o 156.797 4.6618 248.665 14.614  244.976 20.354  252.591 20.996  155.611 6.5401 157.982 6.6449 -2.370483      9.323525  
1 1 1 -10 -2  12 o 19.182  1.3269 3.6815  0.5090  3.6815  0.5090  ?       ?       19.182  1.3269 ?       ?      ?              ?         
1 1 1 -10 -2  13 f 50.808  1.5434 25.854  1.5680  25.567  2.1917  26.155  2.2442  50.519  2.1692 51.096  2.1961 -0.5762024     3.086744  
1 1 1 -10 -2  14 o 131.513 5.6090 177.268 14.724  184.512 21.654  171.038 20.081  133.938 8.0836 129.088 7.7780 4.849945       11.21795  
1 1 1 -10 -2  15 o 43.203  1.3530 18.657  1.1668  19.341  1.7159  18.069  1.5913  43.935  1.9528 42.470  1.8734 1.465149       2.706095  
1 1 1 -10 -2  16 o 84.691  2.5207 72.233  4.2694  71.711  6.0020  72.767  6.0743  84.383  3.5564 84.999  3.5732 -0.6160355     5.041389  
1 1 1 -10 -2  17 o 116.326 3.4755 137.209 8.0845  135.530 11.312  138.962 11.558  115.606 4.8925 117.046 4.9375 -1.439636      6.950916  
1 1 1 -10 -2  18 o 27.635  1.0603 7.5528  0.5809  8.3619  0.8966  6.9675  0.7626  28.893  1.5516 26.377  1.4455 2.516029       2.120590  
1 1 1 -10 -2  19 o 34.311  1.1674 11.805  0.8003  11.761  1.1568  11.845  1.1085  34.248  1.6888 34.374  1.6124 -0.1257362     2.334898  
1 1 1 -10 -2  20 o 35.870  1.2025 12.894  0.8620  13.322  1.2501  12.507  1.1901  36.435  1.7155 35.305  1.6855 1.130260       2.404974  
1 1 1 -10 -2  21 o 52.245  1.6083 27.510  1.6785  28.204  2.4465  26.894  2.3070  52.858  2.3142 51.632  2.2341 1.225773       3.216630  
1 1 1 -10 -2  22 o 13.171  2.4206 1.9113  0.5981  1.5385  1.1795  2.0404  0.6940  12.385  4.0944 13.958  2.5832 -1.572976      4.841232  
1 1 1 -10 -2  23 o 54.584  1.6971 30.312  1.8522  29.508  2.5846  31.161  2.6557  53.840  2.4002 55.328  2.4000 -1.487583      3.394276  
1 1 1 -10 -2  24 o 22.878  1.0628 5.1803  0.4811  6.0370  0.7500  4.5811  0.6272  24.449  1.5337 21.306  1.4718 3.142822       2.125668  
1 1 1 -10 -2  25 o 32.783  1.2032 10.931  0.7871  10.281  1.1255  11.554  1.1013  31.807  1.7692 33.759  1.6311 -1.952034      2.406412  
1 1 1 -10 -2  26 o 29.701  1.4220 8.9972  0.8374  8.6165  1.1045  9.5120  1.2844  29.007  1.9038 30.394  2.1129 -1.387512      2.844100  
1 1 1 -10 -2  27 o 29.567  1.1401 8.8785  0.6715  7.8454  0.9181  10.067  0.9847  27.710  1.6566 31.425  1.5668 -3.714727      2.280151  
1 1 1 -10 -2  28 o 13.250  1.5875 1.8004  0.4207  1.8004  0.4207  ?       ?       13.250  1.5875 ?       ?      ?              ?         
1 1 1 -10 -2  29 o 17.427  1.3805 3.1211  0.4812  3.1211  0.4812  ?       ?       17.427  1.3805 ?       ?      ?              ?         
1 1 1 -10 -2  30 o 16.052  1.2092 2.6558  0.3776  3.6285  0.5724  1.9066  0.5023  18.685  1.5317 13.420  1.8716 5.265117       2.418466  
1 1 1 -10 -2  32 o 8.6570  1.9453 0.4279  0.2591  0.2632  0.2723  2.0073  0.8431  5.2502  1.9486 12.064  3.3674 -6.813470      3.890556  
1 1 1 -10 -2  33 o 7.1474  1.8508 0.4979  0.2389  0.4670  0.2508  0.8004  0.7858  6.3641  1.8564 7.9307  3.2026 -1.566663      3.701695  
1 1 1 -10 -2  34 o 12.767  1.2132 1.7259  0.3098  1.7259  0.3098  ?       ?       12.767  1.2132 ?       ?      ?              ?         
1 1 1 -10 -2  35 o 5.8301  1.3360 0.4072  0.2265  0.6701  0.2684  -0.2436 0.4223  7.4773  1.8114 4.1829  1.9642 3.294428       2.671925  
1 1 1 -10 -1  1  o 265.634 7.9401 716.232 42.099  690.161 57.385  746.617 61.950  260.501 11.014 270.768 11.440 -10.26694      15.88018  
1 1 1 -10 -1  2  o 173.429 5.1233 302.718 17.764  297.702 24.724  308.071 25.541  171.954 7.1890 174.904 7.3013 -2.950302      10.24651  
1 1 1 -10 -1  3  o 266.117 7.9333 716.224 42.062  682.746 56.589  757.555 62.877  259.316 10.911 272.918 11.519 -13.60178      15.86669  
1 1 1 -10 -1  4  o 169.053 4.9924 286.591 16.832  274.731 22.797  300.808 24.958  165.246 6.8978 172.860 7.2192 -7.614639      9.984792  
1 1 1 -10 -1  5  o 278.862 8.3398 791.347 46.486  776.212 64.448  807.761 67.116  276.138 11.670 281.587 11.918 -5.449310      16.67955  
1 1 1 -10 -1  6  o 197.031 5.8328 391.663 22.974  384.654 31.904  399.211 33.110  195.219 8.1715 198.844 8.3256 -3.624664      11.66570  
1 1 1 -10 -1  7  o 171.503 5.0806 296.425 17.426  293.812 24.480  299.109 24.810  170.740 7.1689 172.266 7.2011 -1.526245      10.16120  
1 1 1 -10 -1  8  o 99.127  4.1489 98.695  8.2159  95.846  11.295  101.897 11.973  97.618  5.7853 100.636 5.9485 -3.017609      8.297879  
1 1 1 -10 -1  9  o 167.319 7.0841 285.551 23.703  288.264 33.845  282.940 33.207  168.083 10.068 166.555 9.9688 1.527130       14.16825  
1 1 1 -10 -1  10 o 106.391 3.1556 113.660 6.7127  115.546 9.6336  111.880 9.3588  107.245 4.4914 105.536 4.4339 1.708969       6.311270  
1 1 1 -10 -1  11 o 133.797 3.9620 180.444 10.602  181.225 15.061  179.677 14.926  134.081 5.6164 133.512 5.5898 0.5687714      7.924006  
1 1 1 -10 -1  12 o 200.248 6.0123 409.968 24.075  405.345 33.677  414.800 34.429  199.117 8.4566 201.378 8.5484 -2.260712      12.02453  
1 1 1 -10 -1  13 o 52.428  1.5894 27.495  1.6648  26.666  2.2905  28.423  2.4239  51.593  2.2198 53.263  2.2755 -1.670010      3.178849  
1 1 1 -10 -1  14 o 61.986  2.6197 38.634  3.2469  38.250  4.5309  39.040  4.6551  61.672  3.6734 62.300  3.7361 -0.6280975     5.239480  
1 1 1 -10 -1  15 o 150.243 4.5043 230.227 13.532  233.040 19.367  227.542 18.916  151.122 6.4077 149.364 6.3323 1.758209       9.008682  
1 1 1 -10 -1  16 o 23.424  1.4304 0.0000  0.0000  ?       ?       5.4931  0.6701  ?       ?      23.424  1.4304 ?              ?         
1 1 1 -10 -1  17 o 97.564  2.9082 96.144  5.6747  96.126  8.0331  96.161  8.0172  97.554  4.1173 97.574  4.1083 -0.2012634E-01 5.816336  
1 1 1 -10 -1  18 o 92.466  2.7620 86.234  5.1011  88.944  7.4488  83.840  7.0001  93.816  3.9699 91.115  3.8413 2.701103       5.524100  
1 1 1 -10 -1  19 o 64.325  1.9495 41.650  2.5065  42.264  3.6179  41.083  3.4757  64.775  2.7927 63.875  2.7207 0.8995438      3.898918  
1 1 1 -10 -1  20 o 26.811  1.3223 7.0265  0.6761  6.6175  0.8280  7.8452  1.1715  25.685  1.6118 27.936  2.0966 -2.251554      2.644566  
1 1 1 -10 -1  21 o 29.599  1.0965 8.7991  0.6489  8.5472  0.9166  9.0521  0.9188  29.173  1.5710 30.025  1.5301 -0.8526077     2.192988  
1 1 1 -10 -1  22 o 21.336  2.0965 2.3754  0.6465  10.327  1.8274  1.2376  0.6913  31.822  2.8713 10.851  3.0558 20.97064       4.193070  
1 1 1 -10 -1  23 o 30.993  1.5705 0.0000  0.0000  ?       ?       9.6798  0.9735  ?       ?      30.993  1.5705 ?              ?         
1 1 1 -10 -1  24 o 25.184  1.4579 0.0000  0.0000  ?       ?       6.3996  0.7343  ?       ?      25.184  1.4579 ?              ?         
1 1 1 -10 -1  25 o 33.519  1.1689 11.392  0.7834  11.010  1.0965  11.791  1.1196  32.942  1.6643 34.097  1.6418 -1.155178      2.337801  
1 1 1 -10 -1  26 o 5.1380  2.4094 0.0000  0.0000  ?       ?       -0.5976 0.6275  ?       ?      5.1380  2.4094 ?              ?         
1 1 1 -10 -1  27 o 3.2427  1.6103 -0.9504 0.4006  -0.9504 0.4006  ?       ?       3.2427  1.6103 ?       ?      ?              ?         
1 1 1 -10 -1  28 o 24.450  1.1044 5.7005  0.5199  7.9267  0.8940  4.5627  0.6391  27.787  1.6087 21.113  1.5136 6.673803       2.208773  
1 1 1 -10 -1  29 o 13.177  1.9593 0.0000  0.0000  ?       ?       1.8354  0.5163  ?       ?      13.177  1.9593 ?              ?         
1 1 1 -10 -1  30 o 2.4949  1.2270 -0.4181 0.2113  -0.4181 0.2113  ?       ?       2.4949  1.2270 ?       ?      ?              ?         
1 1 1 -10 -1  32 o 9.6416  1.7588 0.3622  0.2789  0.0644  0.2954  2.8125  0.8471  4.4636  1.8960 14.820  2.9629 -10.35608      3.517554  
1 1 1 -10 -1  34 f 9.6581  2.4778 0.0000  0.0000  ?       ?       1.2098  0.4809  ?       ?      9.6581  2.4778 ?              ?         
1 1 1 -10 -1  35 o 9.7179  1.5591 0.8096  0.2506  0.5177  0.2752  2.2267  0.6064  6.4518  1.9602 12.984  2.4251 -6.532319      3.118262  
1 1 1 -10 0   1  o 232.653 8.6134 536.665 36.421  517.182 42.941  586.614 68.754  226.154 9.4937 239.152 14.375 -12.99757      17.22672  
1 1 1 -10 0   2  o 161.004 4.7704 260.382 15.351  253.921 21.255  267.427 22.196  158.926 6.6869 163.083 6.8052 -4.156677      9.540733  
1 1 1 -10 0   3  o 114.652 3.3783 131.685 7.7412  128.842 10.708  134.797 11.204  113.361 4.7229 115.944 4.8318 -2.582977      6.756660  
1 1 1 -10 0   4  o 228.543 6.7739 527.791 30.955  520.531 43.197  535.453 44.381  226.944 9.5171 230.142 9.6421 -3.197830      13.54785  
1 1 1 -10 0   5  o 113.264 3.3392 128.606 7.5629  127.206 10.582  130.069 10.813  112.635 4.6973 113.893 4.7472 -1.257080      6.678348  
1 1 1 -10 0   6  o 217.714 6.4497 478.951 28.080  474.386 39.318  483.703 40.116  216.668 9.0733 218.761 9.1689 -2.093307      12.89941  
1 1 1 -10 0   7  o 215.537 6.3904 469.635 27.537  461.956 38.308  477.846 39.611  213.735 8.9615 217.339 9.1127 -3.603745      12.78078  
1 1 1 -10 0   8  o 118.988 3.5113 141.713 8.3365  136.279 11.331  148.124 12.308  116.519 4.8625 121.458 5.0669 -4.938896      7.022624  
1 1 1 -10 0   9  o 62.467  2.6495 38.914  3.2957  41.283  4.9464  37.023  4.4196  64.163  3.8546 60.771  3.6362 3.391117       5.299052  
1 1 1 -10 0   10 o 38.628  1.2400 14.930  0.9579  14.781  1.3473  15.083  1.3622  38.434  1.7527 38.823  1.7544 -0.3895874     2.479903  
1 1 1 -10 0   11 o 276.950 8.4205 793.815 46.637  787.571 65.413  800.270 66.509  275.885 11.855 278.016 11.961 -2.131226      16.84101  
1 1 1 -10 0   12 o 119.855 3.5524 144.736 8.5153  145.189 12.077  144.288 12.008  120.040 5.0305 119.670 5.0172 0.3707962      7.104764  
1 1 1 -10 0   13 o 44.846  1.4018 20.136  1.2566  20.250  1.8098  20.030  1.7462  44.967  2.0124 44.725  1.9521 0.2426300      2.803660  
1 1 1 -10 0   14 o 158.242 6.8199 259.916 21.577  256.235 30.077  263.819 30.972  157.133 9.5706 159.351 9.7183 -2.218124      13.63972  
1 1 1 -10 0   15 o 32.032  1.3029 10.300  0.8065  10.190  1.3199  10.366  1.0189  31.888  2.0696 32.177  1.5832 -0.2892799     2.605736  
1 1 1 -10 0   16 o 104.389 3.1108 109.896 6.4835  114.010 9.5092  106.323 8.8630  106.191 4.4774 102.587 4.3197 3.603859       6.221519  
1 1 1 -10 0   17 o 83.142  2.4863 69.620  4.1334  70.259  5.9195  69.012  5.7742  83.510  3.5442 82.775  3.4879 0.7349854      4.972609  
1 1 1 -10 0   18 o 58.384  1.7808 33.888  2.0620  36.817  3.1712  31.742  2.7142  60.538  2.6192 56.230  2.4135 4.307758       3.561559  
1 1 1 -10 0   19 o 61.829  1.8775 38.483  2.3216  38.349  3.2934  38.615  3.2733  61.720  2.6680 61.938  2.6424 -0.2176018     3.755057  
1 1 1 -10 0   20 o 72.770  3.1210 53.574  4.5423  53.574  4.5423  ?       ?       72.770  3.1210 ?       ?      ?              ?         
1 1 1 -10 0   21 o 55.056  1.6962 30.548  1.8649  29.336  2.5541  31.932  2.7295  53.895  2.3695 56.216  2.4277 -2.320339      3.392357  
1 1 1 -10 0   22 f 50.871  2.3460 26.221  2.3702  23.469  3.1368  29.883  3.6184  47.818  3.2799 53.925  3.3550 -6.107712      4.691942  
1 1 1 -10 0   23 o 42.617  1.3867 18.384  1.1816  18.402  1.6928  18.367  1.6500  42.631  1.9854 42.602  1.9365 0.2839279E-01  2.773442  
1 1 1 -10 0   24 o 50.554  1.6222 26.004  1.6355  24.221  2.2147  28.143  2.4257  48.667  2.2753 52.441  2.3128 -3.773640      3.244439  
1 1 1 -10 0   25 o 29.332  1.5486 0.0000  0.0000  ?       ?       8.7168  0.9085  ?       ?      29.332  1.5486 ?              ?         
1 1 1 -10 0   26 o 30.168  2.1729 0.0000  0.0000  ?       ?       9.3910  1.3110  ?       ?      30.168  2.1729 ?              ?         
1 1 1 -10 0   27 o 22.865  1.5404 0.0000  0.0000  ?       ?       5.3288  0.7044  ?       ?      22.865  1.5404 ?              ?         
1 1 1 -10 0   28 o 20.609  0.9578 4.3205  0.3692  4.3015  0.4486  4.3605  0.6498  20.609  1.0883 20.608  1.5765 0.1029968E-02  1.915664  
1 1 1 -10 0   29 o 12.854  1.1091 1.6835  0.2851  1.6835  0.2851  ?       ?       12.854  1.1091 ?       ?      ?              ?         
1 1 1 -10 0   31 o 12.543  1.1348 1.4085  0.2487  1.1513  0.2809  2.3420  0.5352  10.464  1.3422 14.621  1.8301 -4.156645      2.269566  
1 1 1 -10 0   32 o 7.0582  1.9182 -0.0703 0.2602  -0.2487 0.2729  1.7072  0.8616  3.3422  1.5721 10.774  3.4995 -7.431911      3.836390  
1 1 1 -10 0   33 o 7.7118  2.9987 0.0000  0.0000  ?       ?       0.7666  0.6644  ?       ?      7.7118  2.9987 ?              ?         
1 1 1 -10 0   34 o 11.433  1.3105 1.1909  0.2601  0.8262  0.2955  2.4445  0.5478  8.3622  1.8175 14.504  1.8884 -6.141696      2.620947  
1 1 1 -10 0   35 o 9.0398  1.7081 0.7699  0.2654  0.5161  0.2926  1.9492  0.6306  6.4031  2.0351 11.676  2.7437 -5.273229      3.416100  
1 1 1 -10 1   1  o 189.549 7.9132 361.882 29.999  361.882 29.999  ?       ?       189.549 7.9132 ?       ?      ?              ?         
1 1 1 -10 1   2  o 245.857 7.2978 610.334 35.824  590.367 48.985  633.291 52.526  241.594 10.138 250.120 10.500 -8.525665      14.59556  
1 1 1 -10 1   3  o 167.656 4.9456 281.641 16.540  270.179 22.429  295.303 24.487  163.949 6.8404 171.363 7.1447 -7.413376      9.891294  
1 1 1 -10 1   4  o 313.759 9.3775 1002.42 58.785  976.070 80.944  1031.82 85.512  309.486 13.077 318.032 13.444 -8.546204      18.75501  
1 1 1 -10 1   5  o 128.238 3.7823 164.905 9.6968  162.119 13.486  167.888 13.953  127.120 5.3042 129.355 5.3933 -2.234703      7.564575  
1 1 1 -10 1   6  o 157.279 4.6410 248.497 14.591  243.801 20.241  253.575 21.051  155.742 6.4984 158.816 6.6276 -3.074753      9.281910  
1 1 1 -10 1   7  o 169.658 5.0179 289.531 17.016  283.567 23.561  296.033 24.600  167.845 7.0187 171.470 7.1734 -3.624756      10.03589  
1 1 1 -10 1   8  o 83.284  2.4665 69.354  4.1021  71.851  6.0056  67.171  5.6166  84.684  3.5459 81.885  3.4296 2.798843       4.933064  
1 1 1 -10 1   9  o 110.517 4.6389 122.941 10.243  126.343 14.893  119.888 14.111  111.954 6.6515 109.080 6.4680 2.873482       9.277804  
1 1 1 -10 1   10 o 211.471 6.3462 454.901 26.838  450.169 37.631  459.799 38.287  210.364 8.9442 212.577 9.0054 -2.213394      12.69238  
1 1 1 -10 1   11 o 125.833 3.7427 159.418 9.4187  160.177 13.388  158.674 13.253  126.127 5.3075 125.538 5.2783 0.5884781      7.485358  
1 1 1 -10 1   12 o 139.103 4.1289 195.450 11.487  196.016 16.288  194.890 16.202  139.302 5.8464 138.905 5.8320 0.3971863      8.257886  
1 1 1 -10 1   13 o 181.168 5.4352 335.084 19.688  330.043 27.439  340.433 28.265  179.792 7.6308 182.544 7.7419 -2.752823      10.87040  
1 1 1 -10 1   14 o 76.044  3.2110 58.048  4.8668  61.493  7.2570  55.233  6.5608  78.070  4.6478 74.019  4.4318 4.051056       6.422093  
1 1 1 -10 1   15 o 93.035  3.9348 87.759  7.3133  85.439  10.061  90.360  10.650  91.753  5.4825 94.317  5.6456 -2.563789      7.869606  
1 1 1 -10 1   16 o 61.849  1.8788 38.405  2.3237  38.300  3.3103  38.506  3.2626  61.764  2.6798 61.934  2.6339 -0.1701317     3.757514  
1 1 1 -10 1   17 o 36.284  1.7050 0.0000  0.0000  ?       ?       13.188  1.2373  ?       ?      36.284  1.7050 ?              ?         
1 1 1 -10 1   18 o 87.081  2.6016 76.509  4.5293  77.720  6.5166  75.377  6.2996  87.740  3.7136 86.423  3.6446 1.317627       5.203265  
1 1 1 -10 1   19 o 22.842  1.6296 0.0000  0.0000  ?       ?       5.2310  0.7445  ?       ?      22.842  1.6296 ?              ?         
1 1 1 -10 1   20 o 62.677  2.3473 39.925  2.7855  40.146  3.4332  39.500  4.7649  63.070  2.7218 62.283  3.8252 0.7867661      4.694673  
1 1 1 -10 1   21 o 51.857  1.6171 27.139  1.6767  27.486  2.4045  26.810  2.3392  52.176  2.3042 51.538  2.2694 0.6380882      3.234160  
1 1 1 -10 1   22 o 31.229  1.8907 9.9062  1.1325  10.020  1.8943  9.8428  1.4127  31.290  3.0271 31.169  2.2662 0.1209831      3.781344  
1 1 1 -10 1   23 o 31.575  1.1791 9.9963  0.7405  10.670  1.1194  9.4717  0.9875  32.506  1.7218 30.644  1.6113 1.861412       2.358160  
1 1 1 -10 1   24 o 35.717  1.7252 0.0000  0.0000  ?       ?       12.930  1.2324  ?       ?      35.717  1.7252 ?              ?         
1 1 1 -10 1   25 o 24.371  1.1359 5.9542  0.5498  6.6887  0.8405  5.4051  0.7268  25.661  1.6377 23.081  1.5744 2.579685       2.271748  
1 1 1 -10 1   26 o 45.326  2.0893 21.800  1.8927  21.727  2.6277  21.880  2.7285  45.294  2.9007 45.358  3.0078 -0.6455994E-01 4.178612  
1 1 1 -10 1   27 o 26.266  1.0232 7.1007  0.5311  7.7866  0.7231  6.2973  0.7827  27.701  1.3052 24.830  1.5760 2.871845       2.046312  
1 1 1 -10 1   28 o 9.5666  1.2512 0.9317  0.2394  0.9317  0.2394  ?       ?       9.5666  1.2512 ?       ?      ?              ?         
1 1 1 -10 1   29 o 10.177  2.5469 0.0000  0.0000  ?       ?       1.1834  0.5177  ?       ?      10.177  2.5469 ?              ?         
1 1 1 -10 1   30 o 11.951  1.3561 1.7379  0.2548  1.9169  0.2952  1.2150  0.5045  13.685  1.0785 10.218  2.4885 3.467133       2.712134  
1 1 1 -10 1   31 o 11.613  1.7129 1.6494  0.3955  1.0222  0.5611  2.2684  0.5574  8.9471  2.8154 14.280  1.9519 -5.332564      3.425835  
1 1 1 -10 1   32 o 10.056  1.8663 1.1356  0.2912  1.0819  0.3121  1.4966  0.8092  10.006  1.5594 10.107  3.3913 -0.1009674     3.732695  
1 1 1 -10 1   33 o 13.838  1.2409 2.0255  0.3434  2.0255  0.3434  ?       ?       13.838  1.2409 ?       ?      ?              ?         
1 1 1 -10 1   34 o 5.5811  2.0513 0.3533  0.3006  0.3533  0.3006  ?       ?       5.5811  2.0513 ?       ?      ?              ?         
1 1 1 -10 1   35 o 5.0668  1.5609 0.1586  0.2825  0.2615  0.3172  -0.2355 0.6206  5.1483  2.0523 4.9853  2.3524 0.1630135      3.121776  
1 1 1 -10 2   1  o 141.229 5.8940 200.219 16.648  200.219 16.648  ?       ?       141.229 5.8940 ?       ?      ?              ?         
1 1 1 -10 2   2  o 71.774  2.1339 51.527  3.0616  50.408  4.2479  52.735  4.4166  70.965  2.9930 72.583  3.0424 -1.618500      4.267806  
1 1 1 -10 2   3  o 197.906 5.8538 394.489 23.169  392.282 32.564  396.752 32.971  197.350 8.2504 198.462 8.3067 -1.111557      11.70765  
1 1 1 -10 2   4  o 216.897 6.4264 474.595 27.875  477.905 39.738  471.389 39.111  217.633 9.1296 216.161 9.0468 1.471359       12.85278  
1 1 1 -10 2   5  o 87.192  2.5747 76.064  4.4864  77.918  6.4991  74.377  6.2009  88.204  3.6841 86.179  3.5977 2.024605       5.149361  
1 1 1 -10 2   6  o 282.485 8.4378 811.402 47.662  819.890 68.187  803.293 66.649  283.899 12.009 281.071 11.856 2.828033       16.87560  
1 1 1 -10 2   7  o 74.882  2.2247 55.683  3.3101  60.077  5.0397  52.349  4.3896  77.455  3.2533 72.309  3.0353 5.146179       4.449384  
1 1 1 -10 2   8  o 46.914  1.4584 21.869  1.3608  23.439  2.0588  20.652  1.8134  48.398  2.1270 45.430  1.9958 2.967247       2.916753  
1 1 1 -10 2   9  o 133.660 5.6448 170.939 14.437  214.766 25.252  149.659 17.596  145.559 8.6743 121.760 7.2257 23.79929       11.28953  
1 1 1 -10 2   10 o 56.841  1.7255 31.914  1.9422  35.398  3.0145  29.440  2.5396  59.455  2.5351 54.227  2.3417 5.228508       3.451071  
1 1 1 -10 2   11 o 128.085 3.7971 165.191 9.7254  166.918 13.908  163.540 13.604  128.734 5.4019 127.435 5.3377 1.298767       7.594233  
1 1 1 -10 2   12 f 137.160 4.0718 189.976 11.168  192.173 15.977  187.876 15.616  137.927 5.7918 136.392 5.7248 1.534973       8.143646  
1 1 1 -10 2   13 o 142.532 4.2439 205.675 12.091  210.005 17.465  201.690 16.755  143.952 6.0661 141.113 5.9369 2.839447       8.487901  
1 1 1 -10 2   14 o 80.811  3.4131 65.595  5.4941  69.763  8.2292  62.243  7.3797  83.094  4.9518 78.528  4.6987 4.565514       6.826262  
1 1 1 -10 2   15 o 138.941 5.1329 198.451 13.467  197.259 23.155  199.061 16.555  138.022 8.3880 139.859 5.9184 -1.837219      10.26579  
1 1 1 -10 2   16 o 111.511 3.3270 125.590 7.4052  130.666 10.894  121.229 10.097  113.574 4.7960 109.448 4.6125 4.125618       6.654088  
1 1 1 -10 2   17 f 54.134  2.3370 0.0000  0.0000  ?       ?       29.398  2.5302  ?       ?      54.134  2.3370 ?              ?         
1 1 1 -10 2   18 o 98.768  2.9671 98.730  5.8554  100.925 8.5043  96.752  8.0740  99.791  4.2611 97.745  4.1301 2.045601       5.934165  
1 1 1 -10 2   19 o 136.601 4.1566 193.012 11.355  191.005 15.908  195.096 16.212  135.897 5.8529 137.305 5.9037 -1.407913      8.313225  
1 1 1 -10 2   20 o 24.753  1.1848 5.9910  0.5786  7.5174  0.9011  4.9204  0.7547  27.368  1.6463 22.139  1.7044 5.229273       2.369670  
1 1 1 -10 2   21 o 46.255  1.4891 21.263  1.3660  19.236  1.7950  24.051  2.1055  43.684  2.0546 48.827  2.1561 -5.142876      2.978261  
1 1 1 -10 2   22 o 49.165  2.3014 24.725  2.2389  25.801  3.4547  23.945  2.9399  49.995  3.4550 48.334  3.0413 1.661121       4.602846  
1 1 1 -10 2   23 o 37.196  1.2145 13.626  0.8798  12.534  1.1061  15.507  1.4516  35.250  1.5689 39.142  1.8542 -3.892300      2.428920  
1 1 1 -10 2   24 o 13.136  1.1547 1.3757  0.2398  1.1825  0.2609  2.4262  0.6084  10.837  1.2037 15.434  1.9709 -4.597149      2.309400  
1 1 1 -10 2   25 o 23.599  1.1763 5.6176  0.5552  5.6176  0.5552  ?       ?       23.599  1.1763 ?       ?      ?              ?         
1 1 1 -10 2   26 o 23.070  1.4317 5.2942  0.6346  4.8343  0.7810  6.1872  1.0884  21.722  1.7978 24.418  2.2286 -2.696077      2.863331  
1 1 1 -10 2   27 o 17.260  1.1272 3.1666  0.3462  3.3272  0.4122  2.7817  0.6381  18.131  1.1367 16.389  1.9469 1.741842       2.254425  
1 1 1 -10 2   28 o 2.9803  1.4341 -0.3625 0.2512  -0.3625 0.2512  ?       ?       2.9803  1.4341 ?       ?      ?              ?         
1 1 1 -10 2   29 o 7.3411  1.4104 0.7007  0.2303  0.8710  0.2523  -0.1506 0.5640  9.1939  1.3721 5.4883  2.4646 3.705686       2.820844  
1 1 1 -10 2   30 o 14.343  1.1290 1.9922  0.2829  1.8111  0.3229  2.5912  0.5873  13.229  1.2203 15.457  1.8998 -2.228079      2.257958  
1 1 1 -10 2   31 o 4.6005  1.9992 0.0184  0.3423  0.0184  0.3423  ?       ?       4.6005  1.9992 ?       ?      ?              ?         
1 1 1 -10 2   32 f 4.2419  1.4988 -0.5746 0.3260  -0.4479 0.3476  -1.5022 0.9407  3.4677  1.6731 5.0162  2.4873 -1.548472      2.997627  
1 1 1 -10 2   33 o 4.0299  1.2761 -0.1506 0.2395  0.1449  0.2692  -1.2743 0.5250  4.5812  1.8650 3.4785  1.7422 1.102692       2.552137  
1 1 1 -10 2   34 o 11.772  1.3990 1.5013  0.3294  1.5013  0.3294  ?       ?       11.772  1.3990 ?       ?      ?              ?         
1 1 1 -10 2   35 o 10.700  1.8082 1.7106  0.4397  2.4462  0.5934  0.8149  0.6548  14.072  2.1084 7.3288  2.9383 6.743104       3.616497  
1 1 1 -10 3   1  o 81.501  2.4186 66.491  3.9412  67.167  5.6560  65.853  5.4947  81.903  3.4529 81.100  3.3876 0.8029556      4.837197  
1 1 1 -10 3   2  o 302.618 9.0416 931.418 54.721  937.784 77.803  925.186 76.978  303.631 12.812 301.605 12.761 2.026215       18.08320  
1 1 1 -10 3   3  o 291.204 8.6773 860.852 50.513  878.241 72.811  844.718 70.137  293.996 12.383 288.412 12.159 5.583832       17.35461  
1 1 1 -10 3   4  o 295.142 8.7995 883.916 51.864  915.438 75.887  856.287 71.046  299.990 12.648 290.293 12.237 9.696472       17.59896  
1 1 1 -10 3   5  o 136.563 4.0275 187.011 10.992  191.417 15.907  182.985 15.208  138.095 5.7595 135.031 5.6312 3.064804       8.054963  
1 1 1 -10 3   6  o 218.367 6.4731 481.077 28.242  494.095 41.059  469.387 38.907  221.136 9.2837 215.597 9.0231 5.538620       12.94612  
1 1 1 -10 3   7  o 331.845 9.9920 1129.47 66.262  1157.13 96.052  1104.35 91.529  335.608 14.310 328.083 13.949 7.524994       19.98393  
1 1 1 -10 3   8  o 76.609  2.2801 58.246  3.4680  63.099  5.3043  54.623  4.5833  79.366  3.3417 73.852  3.1031 5.513939       4.560256  
1 1 1 -10 3   9  o 153.964 6.4984 240.421 19.984  248.086 29.173  233.645 27.431  156.233 9.3365 151.694 9.0415 4.539429       12.99683  
1 1 1 -10 3   10 o 230.486 6.9119 541.834 31.827  557.754 46.339  527.619 43.789  233.616 9.9177 227.357 9.6299 6.258926       13.82376  
1 1 1 -10 3   11 o 127.736 3.7832 164.024 9.6498  169.949 14.134  158.849 13.207  129.877 5.4412 125.595 5.2578 4.281898       7.566439  
1 1 1 -10 3   12 o 56.550  1.7187 32.027  1.9431  32.440  2.7936  31.640  2.7045  56.902  2.4548 56.198  2.4062 0.7037964      3.437423  
1 1 1 -10 3   13 o 56.623  1.7226 31.950  1.9418  33.964  2.9200  30.353  2.5999  58.210  2.5082 55.036  2.3620 3.173645       3.445279  
1 1 1 -10 3   14 o 69.167  2.9351 47.637  4.0212  44.373  5.2667  52.199  6.2268  66.382  3.9669 71.951  4.3271 -5.568954      5.870265  
1 1 1 -10 3   15 o 160.419 4.8334 263.342 15.496  269.385 22.426  257.819 21.438  162.134 6.9159 158.704 6.7540 3.429886       9.666777  
1 1 1 -10 3   16 o 26.503  1.1498 7.0333  0.6084  6.4977  0.8511  7.5931  0.8701  25.470  1.6707 27.535  1.5800 -2.065590      2.299533  
1 1 1 -10 3   17 o 63.915  1.9428 40.830  2.4729  43.125  3.7065  38.989  3.3199  65.518  2.8286 62.313  2.6639 3.204594       3.885501  
1 1 1 -10 3   18 o 72.570  2.1929 53.074  3.1827  52.765  4.4897  53.387  4.5125  72.357  3.1024 72.783  3.1000 -0.4255753     4.385774  
1 1 1 -10 3   19 o 142.404 4.3643 210.896 12.429  208.787 17.450  213.069 17.708  141.694 6.1575 143.114 6.1866 -1.419525      8.728558  
1 1 1 -10 3   20 o 64.330  1.9426 41.857  2.4992  42.030  3.5187  41.680  3.5502  64.469  2.7290 64.190  2.7654 0.2786179      3.885183  
1 1 1 -10 3   21 o 21.947  1.1635 4.8300  0.5107  4.8300  0.5107  ?       ?       21.947  1.1635 ?       ?      ?              ?         
1 1 1 -10 3   22 o 53.976  2.3592 29.999  2.5402  29.262  3.4538  30.868  3.7491  53.303  3.2398 54.650  3.4301 -1.346821      4.718309  
1 1 1 -10 3   23 o 46.605  1.4654 20.473  1.2815  17.802  1.5275  26.822  2.3549  41.930  1.8215 51.280  2.2961 -9.350582      2.930829  
1 1 1 -10 3   24 o 21.097  0.9927 4.3985  0.3829  4.2654  0.4537  4.7279  0.7136  20.593  1.1017 21.602  1.6516 -1.009514      1.985314  
1 1 1 -10 3   25 o 10.857  1.2687 1.1913  0.2755  1.1913  0.2755  ?       ?       10.857  1.2687 ?       ?      ?              ?         
1 1 1 -10 3   26 o 23.644  1.3014 5.4747  0.5984  6.9545  0.9996  4.6481  0.7470  25.989  1.9232 21.298  1.7538 4.690268       2.602738  
1 1 1 -10 3   27 o 9.7242  1.3213 0.9617  0.2570  0.9617  0.2570  ?       ?       9.7242  1.3213 ?       ?      ?              ?         
1 1 1 -10 3   28 o 11.695  1.3550 1.3447  0.2502  1.2689  0.2787  1.6589  0.5677  11.148  1.2502 12.241  2.4045 -1.093221      2.710075  
1 1 1 -10 3   29 o 20.659  1.1177 4.6483  0.4381  5.7200  0.5876  3.3071  0.6574  23.622  1.2439 17.697  1.8574 5.925056       2.235456  
1 1 1 -10 3   31 o 14.908  1.4874 2.6463  0.3977  3.4200  0.5361  1.6994  0.5931  17.960  1.4925 11.856  2.5734 6.103672       2.974890  
1 1 1 -10 3   32 o 3.4843  1.6312 -0.2180 0.2833  -0.2180 0.2833  ?       ?       3.4843  1.6312 ?       ?      ?              ?         
1 1 1 -10 3   33 o 4.9058  2.2839 0.0000  0.0000  ?       ?       -0.2214 0.5444  ?       ?      4.9058  2.2839 ?              ?         
1 1 1 -10 3   34 o 12.395  1.7227 2.0359  0.3194  2.0908  0.3540  1.7951  0.7417  13.971  1.2668 10.819  3.2041 3.152197       3.445436  
1 1 1 -10 4   1  o 149.411 4.4072 223.613 13.144  232.729 19.334  215.781 17.922  152.223 6.3506 146.599 6.1128 5.624039       8.814497  
1 1 1 -10 4   2  o 93.441  2.7583 87.314  5.1481  90.078  7.5132  84.867  7.0682  94.830  3.9614 92.051  3.8393 2.778770       5.516603  
1 1 1 -10 4   3  o 232.941 6.9044 547.290 32.126  564.561 46.867  531.983 44.123  236.365 9.9141 229.516 9.6122 6.849380       13.80877  
1 1 1 -10 4   4  o 149.432 4.4207 223.672 13.183  232.727 19.434  215.954 17.941  152.212 6.3838 146.651 6.1170 5.561081       8.841429  
1 1 1 -10 4   5  o 270.260 8.0694 739.619 43.527  769.018 64.062  714.407 59.325  275.155 11.641 265.366 11.178 9.789459       16.13880  
1 1 1 -10 4   6  o 289.793 8.6644 854.191 50.152  881.719 73.213  829.853 68.840  294.100 12.447 285.487 12.057 8.613342       17.32883  
1 1 1 -10 4   7  o 412.108 12.632 1770.38 103.916 1841.79 152.785 1708.91 141.753 419.476 18.211 404.741 17.512 14.73459       25.26481  
1 1 1 -10 4   8  o 159.001 4.7064 253.977 14.934  264.922 22.007  244.635 20.333  162.144 6.7863 155.857 6.5228 6.286865       9.412856  
1 1 1 -10 4   9  o 131.522 5.5390 175.109 14.570  174.427 20.557  175.798 20.654  131.265 7.8303 131.779 7.8365 -0.5137939     11.07808  
1 1 1 -10 4   10 o 37.778  1.2606 14.141  0.9456  15.427  1.4465  13.182  1.2496  39.261  1.8421 36.294  1.7214 2.967060       2.521268  
1 1 1 -10 4   11 o 47.027  1.4842 22.146  1.3955  21.992  1.9972  22.292  1.9506  46.867  2.1307 47.187  2.0669 -0.3198318     2.968493  
1 1 1 -10 4   12 o 84.729  2.5419 71.582  4.2818  76.773  6.4945  67.590  5.6948  87.414  3.7148 82.044  3.4706 5.369675       5.083774  
1 1 1 -10 4   13 o 140.068 4.1739 198.846 11.692  199.711 16.615  197.997 16.457  140.365 5.9184 139.771 5.8871 0.5937500      8.347767  
1 1 1 -10 4   14 f 117.081 4.9843 140.124 11.661  136.831 16.087  143.769 16.926  115.669 6.9540 118.493 7.1423 -2.824203      9.968519  
1 1 1 -10 4   15 o 146.698 4.4014 219.553 12.908  223.378 18.574  215.980 17.952  147.907 6.2791 145.489 6.1695 2.418091       8.802826  
1 1 1 -10 4   16 o 102.462 3.7525 107.253 7.3026  105.124 12.376  108.390 9.0449  101.404 6.1024 103.520 4.3687 -2.115761      7.504961  
1 1 1 -10 4   17 o 117.074 3.4997 138.455 8.1630  131.870 10.980  146.591 12.205  114.024 4.8148 120.124 5.0803 -6.100128      6.999424  
1 1 1 -10 4   18 o 146.631 4.4615 222.032 13.056  231.725 19.238  213.756 17.776  149.489 6.4346 143.773 6.1820 5.715530       8.923095  
1 1 1 -10 4   19 o 111.119 3.3553 126.479 7.4494  123.557 10.266  129.728 10.827  109.806 4.6744 112.432 4.8148 -2.626099      6.710657  
1 1 1 -10 4   20 o 67.101  2.0283 45.588  2.7196  47.203  3.9488  44.130  3.7509  68.222  2.8941 65.980  2.8424 2.242126       4.056529  
1 1 1 -10 4   21 o 12.465  1.6566 1.1695  0.2804  1.0295  0.2971  2.3131  0.8487  10.121  1.4675 14.809  2.9704 -4.687532      3.313129  
1 1 1 -10 4   22 o 29.014  1.3480 8.4645  0.7822  8.4645  0.7822  ?       ?       29.014  1.3480 ?       ?      ?              ?         
1 1 1 -10 4   23 o 38.959  1.2704 15.385  0.9860  15.417  1.3376  15.346  1.4590  39.027  1.7137 38.891  1.8757 0.1354561      2.540708  
1 1 1 -10 4   24 f 25.103  1.0978 6.4503  0.5372  8.2452  0.7702  4.7490  0.7498  28.581  1.3473 21.626  1.7336 6.955763       2.195566  
1 1 1 -10 4   25 o 12.201  1.6829 1.6685  0.5555  3.5612  0.7276  -0.9762 0.8600  18.637  1.9520 5.7650  2.7419 12.87156       3.365745  
1 1 1 -10 4   27 o 21.323  1.0778 4.6460  0.4234  4.6316  0.5084  4.6786  0.7650  21.366  1.1898 21.279  1.7974 0.8692360E-01  2.155527  
1 1 1 -10 4   28 o 15.677  1.1248 2.1928  0.3047  1.8887  0.3433  3.3214  0.6615  13.582  1.2639 17.771  1.8610 -4.189042      2.249640  
1 1 1 -10 4   29 o 11.127  1.4767 1.2781  0.2565  1.2299  0.2847  1.4853  0.5903  10.930  1.3025 11.323  2.6507 -0.3930740     2.953440  
1 1 1 -10 4   30 o 12.833  1.1765 1.3728  0.2556  1.0708  0.2839  2.6669  0.5877  10.078  1.4086 15.589  1.8849 -5.511566      2.353090  
1 1 1 -10 4   31 o 7.9661  1.4336 0.9542  0.3186  1.3118  0.3397  -1.6636 0.9189  11.062  1.5353 4.8706  2.4215 6.191152       2.867204  
1 1 1 -10 4   32 o 12.616  1.8107 1.5892  0.3158  1.4357  0.3373  2.6793  0.8988  11.545  1.4608 13.688  3.3138 -2.142803      3.621462  
1 1 1 -10 4   33 o 19.884  1.2067 4.2025  0.4799  4.2025  0.4799  ?       ?       19.884  1.2067 ?       ?      ?              ?         
1 1 1 -10 4   34 o 11.508  2.0162 1.3833  0.4398  0.7021  0.4974  3.8242  0.9415  7.0463  2.6299 15.970  3.0568 -8.923643      4.032401  
1 1 1 -10 5   1  o 53.466  1.6043 28.603  1.7153  28.685  2.4105  28.520  2.4414  53.543  2.2510 53.388  2.2865 0.1548004      3.208535  
1 1 1 -10 5   2  o 213.670 6.3299 458.521 26.955  484.441 40.207  437.362 36.327  219.082 9.1762 208.258 8.7217 10.82463       12.65979  
1 1 1 -10 5   3  o 79.196  2.3507 62.072  3.6898  68.065  5.6979  57.743  4.8422  82.446  3.4555 75.946  3.1879 6.500656       4.701427  
1 1 1 -10 5   4  o 328.652 9.8651 1101.54 64.704  1148.10 95.333  1061.78 88.106  334.926 14.232 322.379 13.665 12.54675       19.73012  
1 1 1 -10 5   5  o 84.503  2.5178 70.878  4.2248  76.712  6.4557  66.509  5.5874  87.512  3.6885 81.494  3.4281 6.018166       5.035521  
1 1 1 -10 5   6  o 189.627 5.6148 362.271 21.277  371.194 30.853  354.179 29.380  191.831 8.0418 187.423 7.8379 4.407776       11.22960  
1 1 1 -10 5   7  o 129.125 3.8200 166.861 9.8357  175.275 14.604  159.877 13.306  132.079 5.5287 126.172 5.2728 5.907867       7.639941  
1 1 1 -10 5   8  o 65.523  2.7986 42.567  3.6301  46.382  5.6322  39.855  4.7479  67.997  4.1415 63.049  3.7653 4.948360       5.597257  
1 1 1 -10 5   9  o 104.178 3.0918 108.446 6.4170  114.864 9.5985  103.260 8.6287  106.940 4.4878 101.417 4.2541 5.522896       6.183674  
1 1 1 -10 5   10 o 100.870 2.9955 99.990  5.9414  114.097 9.5110  90.962  7.6086  106.554 4.4630 95.186  3.9967 11.36776       5.990967  
1 1 1 -10 5   11 o 50.719  1.5599 25.277  1.5629  28.865  2.4562  22.835  2.0259  53.684  2.2876 47.754  2.1213 5.930283       3.119778  
1 1 1 -10 5   12 o 118.513 3.5162 141.713 8.3341  141.226 11.737  142.208 11.836  118.310 4.9602 118.715 4.9852 -0.4056168     7.032458  
1 1 1 -10 5   13 o 132.019 5.6396 177.603 14.801  167.408 19.677  190.885 22.461  127.807 7.6982 136.232 8.2436 -8.425552      11.27913  
1 1 1 -10 5   14 o 102.843 3.0591 106.742 6.2916  107.877 8.9741  105.645 8.8230  103.378 4.3405 102.309 4.3119 1.068459       6.118192  
1 1 1 -10 5   15 o 45.579  1.4197 20.694  1.2900  22.508  1.9193  19.200  1.7422  47.388  2.0251 43.769  1.9902 3.619324       2.839343  
1 1 1 -10 5   16 o 70.628  2.1139 50.146  2.9858  50.286  4.2045  50.004  4.2410  70.729  2.9722 70.527  3.0067 0.2026825      4.227788  
1 1 1 -10 5   17 o 78.617  2.3494 62.116  3.6867  65.059  5.4257  59.591  5.0248  80.332  3.3771 76.902  3.2670 3.429817       4.698719  
1 1 1 -10 5   18 o 78.120  2.3442 61.304  3.6467  65.663  5.4766  57.833  4.8878  80.579  3.3983 75.662  3.2300 4.916290       4.688441  
1 1 1 -10 5   19 o 94.950  3.5538 92.789  6.3140  92.252  7.6793  93.910  11.093  95.056  4.0393 94.845  5.8481 0.2116394      7.107531  
1 1 1 -10 5   20 o 34.442  1.1887 11.970  0.8147  12.476  1.1131  11.385  1.1957  35.241  1.5792 33.644  1.7771 1.597305       2.377399  
1 1 1 -10 5   21 o 12.349  1.7984 1.9396  0.3447  2.1646  0.3830  0.9811  0.7905  14.680  1.3044 10.018  3.3519 4.661593       3.596761  
1 1 1 -10 5   22 o 24.285  1.0440 5.6449  0.4617  5.2622  0.5415  6.6641  0.8838  22.885  1.1832 25.686  1.7204 -2.800795      2.087982  
1 1 1 -10 5   23 o 51.360  1.6057 27.017  1.6489  27.348  2.3157  26.677  2.3486  51.695  2.2397 51.024  2.3014 0.6705742      3.211385  
1 1 1 -10 5   24 o 14.012  1.6358 2.6523  0.3465  3.1949  0.4033  1.1217  0.6773  17.805  1.1326 10.218  3.0693 7.586781       3.271600  
1 1 1 -10 5   25 o 26.305  1.6348 7.2524  0.8498  8.3260  1.1868  6.1227  1.2174  28.412  2.0885 24.199  2.5155 4.213224       3.269511  
1 1 1 -10 5   26 o 40.460  1.3374 16.569  1.0713  19.397  1.6630  14.562  1.4007  43.337  1.9187 37.582  1.8635 5.754604       2.674704  
1 1 1 -10 5   27 o 20.168  1.1660 4.4740  0.4360  5.2678  0.5585  3.2364  0.6974  22.750  1.2276 17.586  1.9829 5.163918       2.332092  
1 1 1 -10 5   28 o 15.944  1.9832 0.0000  0.0000  ?       ?       2.7027  0.6324  ?       ?      15.944  1.9832 ?              ?         
1 1 1 -10 5   29 o 14.975  1.1703 1.9563  0.2848  1.6998  0.3133  3.1771  0.6836  12.836  1.2204 17.114  1.9972 -4.277787      2.340546  
1 1 1 -10 5   30 o 4.4479  1.4165 -0.0819 0.2606  0.1016  0.2938  -0.7576 0.5638  4.6074  1.9203 4.2884  2.0827 0.3189311      2.832943  
1 1 1 -10 5   31 o 9.1031  2.9192 0.0000  0.0000  ?       ?       1.1088  0.6009  ?       ?      9.1031  2.9192 ?              ?         
1 1 1 -10 5   32 o 15.414  1.9075 3.7972  0.4534  4.4739  0.5221  1.7233  0.9141  20.534  1.2713 10.294  3.5970 10.24023       3.815054  
1 1 1 -10 5   33 o 13.323  1.3670 1.9304  0.3642  1.9304  0.3642  ?       ?       13.323  1.3670 ?       ?      ?              ?         
1 1 1 -10 5   34 o 11.232  2.5709 1.7273  0.5653  1.7273  0.5653  ?       ?       11.232  2.5709 ?       ?      ?              ?         
1 1 1 -10 6   1  o 162.505 4.7977 264.155 15.531  280.275 23.250  251.165 20.871  166.936 6.9637 158.075 6.6015 8.861069       9.595488  
1 1 1 -10 6   2  o 103.796 3.0653 107.925 6.3612  106.174 8.8577  109.791 9.1412  102.928 4.3029 104.664 4.3669 -1.735100      6.130628  
1 1 1 -10 6   3  o 256.868 7.6465 667.351 39.202  694.965 57.709  643.688 53.420  261.720 11.025 252.017 10.598 9.702728       15.29302  
1 1 1 -10 6   4  o 178.103 5.2704 318.274 18.723  334.370 27.738  304.805 25.375  182.198 7.6122 174.008 7.2914 8.189560       10.54086  
1 1 1 -10 6   5  f 201.946 5.9836 410.140 24.094  431.868 35.800  392.151 32.574  206.771 8.6570 197.122 8.2625 9.649460       11.96717  
1 1 1 -10 6   6  o 266.842 7.9822 725.581 42.590  735.629 61.040  716.050 59.454  268.609 11.362 265.076 11.214 3.532990       15.96448  
1 1 1 -10 6   7  o 55.538  2.3565 29.522  2.5314  36.386  4.2969  25.874  3.1327  60.253  3.5657 50.823  3.0820 9.429703       4.713082  
1 1 1 -10 6   8  o 172.837 7.3375 301.098 25.081  334.009 39.145  278.180 32.667  180.562 10.840 165.113 9.8923 15.44989       14.67508  
1 1 1 -10 6   9  o 145.306 4.3099 212.904 12.520  209.773 17.427  216.243 17.999  144.213 6.0422 146.398 6.1474 -2.185028      8.619701  
1 1 1 -10 6   10 o 47.816  2.0848 22.891  1.9938  22.891  1.9938  ?       ?       47.816  2.0848 ?       ?      ?              ?         
1 1 1 -10 6   11 o 22.242  1.0131 4.5968  0.4096  4.1617  0.4775  5.8082  0.7968  20.395  1.1706 24.089  1.6538 -3.693548      2.026166  
1 1 1 -10 6   12 o 164.344 7.0900 280.580 23.303  278.986 32.755  282.213 33.159  163.892 9.9930 164.796 10.061 -0.9035797     14.18009  
1 1 1 -10 6   13 o 162.100 7.0454 273.672 22.764  288.829 33.909  261.237 30.714  165.987 10.214 158.214 9.7066 7.773499       14.09084  
1 1 1 -10 6   14 o 93.319  2.7808 87.381  5.1717  92.601  7.7162  83.123  6.9686  95.819  4.0264 90.819  3.8365 5.000221       5.561556  
1 1 1 -10 6   15 o 55.172  1.6776 30.470  1.8460  29.643  2.5055  31.453  2.7304  54.360  2.3045 55.984  2.4385 -1.624237      3.355209  
1 1 1 -10 6   16 f 107.628 3.9665 117.591 8.0084  119.162 14.030  116.831 9.7534  107.821 6.5062 107.436 4.5391 0.3844376      7.933099  
1 1 1 -10 6   17 o 154.308 4.7043 246.729 14.504  240.600 19.983  253.551 21.083  152.364 6.5578 156.251 6.7465 -3.886810      9.408517  
1 1 1 -10 6   18 o 119.341 3.6111 146.424 8.6186  145.967 12.129  146.891 12.249  119.164 5.0890 119.518 5.1245 -0.3540115     7.222111  
1 1 1 -10 6   19 f 37.035  1.6501 13.775  1.2222  13.775  1.2222  ?       ?       37.035  1.6501 ?       ?      ?              ?         
1 1 1 -10 6   20 o 12.351  1.8528 2.0974  0.3682  2.4155  0.4065  0.6440  0.8689  15.514  1.3103 9.1882  3.4663 6.325553       3.705635  
1 1 1 -10 6   21 o 46.518  1.4753 21.924  1.3705  22.170  1.8931  21.653  1.9866  46.809  2.0221 46.226  2.1489 0.5836639      2.950668  
1 1 1 -10 6   22 o 46.934  1.4910 22.317  1.3969  24.088  2.0501  20.782  1.9084  48.667  2.1063 45.202  2.1110 3.465088       2.982082  
1 1 1 -10 6   23 o 19.963  1.1880 4.2036  0.4277  4.4541  0.5144  3.6424  0.7699  21.029  1.2231 18.897  2.0371 2.132160       2.376069  
1 1 1 -10 6   24 o 24.239  1.6288 5.6640  0.7467  4.8915  0.8971  7.4063  1.3473  21.816  2.0561 26.662  2.5267 -4.845469      3.257603  
1 1 1 -10 6   25 f 23.575  1.0765 5.3854  0.4716  4.9587  0.5609  6.4144  0.8710  22.126  1.2674 25.025  1.7403 -2.898455      2.152903  
1 1 1 -10 6   26 o 16.051  1.5381 3.2458  0.3894  4.0347  0.4760  1.6484  0.6773  19.949  1.1929 12.153  2.8355 7.795917       3.076273  
1 1 1 -10 6   27 o 13.840  1.2883 1.9583  0.3566  1.9583  0.3566  ?       ?       13.840  1.2883 ?       ?      ?              ?         
1 1 1 -10 6   28 o 19.257  1.0962 3.6476  0.3758  3.4184  0.4351  4.3192  0.7451  18.280  1.1902 20.234  1.8411 -1.953764      2.192351  
1 1 1 -10 6   29 o 8.5454  1.5534 1.0092  0.2648  1.1670  0.2909  0.2462  0.6397  10.551  1.3783 6.5398  2.7844 4.011216       3.106854  
1 1 1 -10 6   30 o 7.0772  3.0921 0.0000  0.0000  ?       ?       0.2718  0.8278  ?       ?      7.0772  3.0921 ?              ?         
1 1 1 -10 6   31 o 15.438  1.3817 2.8956  0.3564  3.2137  0.4298  2.1948  0.6379  17.486  1.2289 13.389  2.4752 4.096664       2.763452  
1 1 1 -10 6   32 o 7.9839  3.3662 0.0000  0.0000  ?       ?       0.8649  0.9197  ?       ?      7.9839  3.3662 ?              ?         
1 1 1 -10 6   33 o 6.2349  1.9912 0.1841  0.5287  0.3454  0.6501  -0.1307 0.9084  6.3638  2.7601 6.1061  2.8709 0.2576866      3.982492  
1 1 1 -10 7   1  o 153.902 4.5448 237.633 13.967  246.504 20.462  229.894 19.111  156.572 6.5343 151.232 6.3185 5.340240       9.089589  
1 1 1 -10 7   2  o 51.005  1.5567 25.643  1.5730  28.864  2.4380  23.346  2.0589  53.708  2.2697 48.303  2.1312 5.404194       3.113438  
1 1 1 -10 7   3  o 311.017 9.3796 980.928 57.919  1064.35 88.576  918.616 76.553  322.198 13.746 299.837 12.766 22.36127       18.75917  
1 1 1 -10 7   4  o 337.201 10.181 1169.06 68.590  1202.49 99.748  1139.07 94.470  341.633 14.599 332.769 14.194 8.863586       20.36181  
1 1 1 -10 7   5  o 200.560 5.9535 406.608 23.876  401.878 33.364  411.573 34.183  199.379 8.3669 201.742 8.4719 -2.363113      11.90708  
1 1 1 -10 7   6  o 123.475 5.1804 152.477 12.699  165.552 19.427  142.720 16.781  128.012 7.5881 118.939 7.0545 9.072624       10.36078  
1 1 1 -10 7   7  o 229.732 9.9202 547.298 45.457  574.028 67.318  524.894 61.630  234.668 14.343 224.796 13.708 9.871552       19.84035  
1 1 1 -10 7   8  o 81.237  2.4196 64.565  3.8552  58.549  4.9067  74.268  6.2320  76.426  3.2101 86.048  3.6212 -9.621948      4.839222  
1 1 1 -10 7   9  o 94.818  2.8144 88.994  5.2789  98.792  8.2313  82.149  6.8802  99.171  4.1501 90.465  3.8027 8.706047       5.628799  
1 1 1 -10 7   10 o 152.845 4.5507 235.754 13.865  248.648 20.643  225.156 18.714  156.587 6.5916 149.103 6.2757 7.483505       9.101309  
1 1 1 -10 7   11 f 185.643 5.5758 352.511 20.698  348.603 28.908  356.622 29.647  184.617 7.8293 186.668 7.9412 -2.051376      11.15170  
1 1 1 -10 7   12 o 140.579 6.0293 203.323 16.919  211.781 24.881  196.049 23.074  143.211 8.6869 137.948 8.3633 5.262512       12.05853  
1 1 1 -10 7   13 o 80.851  2.4121 65.722  3.8993  67.049  5.5990  64.472  5.4336  81.641  3.4290 80.062  3.3934 1.579376       4.824266  
1 1 1 -10 7   14 o 105.986 3.1630 113.293 6.6909  118.192 9.8511  109.097 9.1162  108.085 4.5571 103.887 4.3876 4.197952       6.325984  
1 1 1 -10 7   15 o 143.620 4.3128 210.744 12.387  212.459 17.648  209.078 17.391  144.186 6.1199 143.055 6.0785 1.131027       8.625574  
1 1 1 -10 7   16 o 159.514 6.8591 0.0000  0.0000  ?       ?       262.964 21.882  ?       ?      159.514 6.8591 ?              ?         
1 1 1 -10 7   17 o 97.963  2.9464 97.481  5.7687  100.245 8.3507  94.959  7.9784  99.275  4.2058 96.652  4.1274 2.622597       5.892745  
1 1 1 -10 7   18 o 52.576  1.6214 27.712  1.6969  26.735  2.2753  28.936  2.5472  51.549  2.2069 53.603  2.3760 -2.054218      3.242826  
1 1 1 -10 7   19 o 48.310  2.9084 23.695  2.8100  23.695  2.8100  ?       ?       48.310  2.9084 ?       ?      ?              ?         
1 1 1 -10 7   20 o 29.935  1.1551 9.0547  0.6846  10.680  0.9793  7.5011  0.9574  32.588  1.5026 27.282  1.7547 5.305357       2.310121  
1 1 1 -10 7   21 o 10.395  1.6162 1.4640  0.2858  1.7051  0.3171  0.4204  0.6597  13.027  1.2172 7.7638  2.9944 5.262844       3.232363  
1 1 1 -10 7   22 o 26.042  1.3106 6.8339  0.6826  6.8339  0.6826  ?       ?       26.042  1.3106 ?       ?      ?              ?         
1 1 1 -10 7   23 f 43.999  1.7818 20.312  1.4643  20.835  1.7936  19.266  2.5357  45.148  1.9863 42.851  2.9588 2.296925       3.563698  
1 1 1 -10 7   24 o 34.935  1.2353 12.434  0.8603  13.892  1.2446  11.100  1.1904  36.917  1.6857 32.953  1.8062 3.963295       2.470635  
1 1 1 -10 7   25 o 26.698  1.3141 7.2286  0.7017  7.2286  0.7017  ?       ?       26.698  1.3141 ?       ?      ?              ?         
1 1 1 -10 7   27 o 24.388  1.0780 6.2646  0.5154  6.9109  0.6900  5.4490  0.7750  25.936  1.3302 22.840  1.6967 3.095963       2.155939  
1 1 1 -10 7   28 o 36.535  1.2918 14.188  0.9421  14.856  1.3164  13.487  1.3488  37.499  1.7552 35.571  1.8959 1.927696       2.583678  
1 1 1 -10 7   29 o 10.795  1.6025 1.9195  0.4077  2.5648  0.4616  -0.3718 0.8697  15.532  1.4859 6.0575  2.8399 9.474253       3.205095  
1 1 1 -10 7   30 o 7.4812  2.1982 0.6654  0.3504  0.6654  0.3504  ?       ?       7.4812  2.1982 ?       ?      ?              ?         
1 1 1 -10 7   32 o 14.562  1.8966 2.5366  0.3665  2.4337  0.3936  3.2062  1.0044  15.028  1.3096 14.095  3.5600 0.9330921      3.793264  
1 1 1 -10 7   33 o 7.4244  1.8706 0.4696  0.3229  0.1412  0.3661  1.6219  0.6857  4.8483  2.0865 10.000  3.1054 -5.152129      3.741269  
1 1 1 -10 8   1  o 52.287  1.6103 25.623  1.6093  33.428  2.8318  21.900  1.9558  57.791  2.4500 46.782  2.0903 11.00890       3.220560  
1 1 1 -10 8   2  o 37.599  1.2413 14.119  0.9322  15.180  1.3468  13.144  1.2916  38.953  1.7288 36.245  1.7817 2.707466       2.482581  
1 1 1 -10 8   3  o 90.936  2.6913 82.854  4.8936  84.137  7.0147  81.638  6.8301  91.620  3.8281 90.252  3.7839 1.368385       5.382622  
1 1 1 -10 8   4  o 197.975 5.8787 393.737 23.147  422.594 35.033  371.379 30.837  204.294 8.5742 191.657 8.0449 12.63704       11.75749  
1 1 1 -10 8   5  o 122.546 5.1394 151.667 12.596  152.563 17.903  150.788 17.725  122.902 7.2833 122.190 7.2531 0.7119980      10.27876  
1 1 1 -10 8   6  o 136.359 5.7452 186.110 15.510  205.327 24.083  172.491 20.275  142.215 8.4669 130.503 7.7678 11.71196       11.49032  
1 1 1 -10 8   7  o 158.449 4.6996 253.578 14.889  250.337 20.774  257.001 21.350  157.420 6.5983 159.478 6.6938 -2.057907      9.399168  
1 1 1 -10 8   8  o 160.416 4.7787 258.385 15.239  278.171 23.131  243.210 20.257  165.738 6.9780 155.093 6.5306 10.64449       9.557322  
1 1 1 -10 8   9  f 212.507 6.3979 461.274 27.100  486.919 40.370  440.237 36.563  217.727 9.2708 207.287 8.8195 10.43976       12.79573  
1 1 1 -10 8   10 o 40.243  1.3180 15.990  1.0534  18.450  1.6041  14.125  1.3968  42.926  1.8685 37.559  1.8595 5.366714       2.636073  
1 1 1 -10 8   11 o 63.836  2.7550 40.744  3.5034  43.946  5.2473  38.169  4.7060  66.076  3.9707 61.595  3.8201 4.480919       5.509905  
1 1 1 -10 8   12 o 139.426 4.1658 197.683 11.616  198.821 16.506  196.566 16.350  139.820 5.9027 139.033 5.8799 0.7864838      8.331603  
1 1 1 -10 8   13 o 59.621  1.8132 35.324  2.1489  38.828  3.2673  32.654  2.8526  62.195  2.6267 57.047  2.5002 5.148216       3.626359  
1 1 1 -10 8   14 o 93.780  2.7967 88.773  5.2454  89.024  7.4082  88.520  7.4279  93.915  3.9441 93.644  3.9660 0.2710724      5.593319  
1 1 1 -10 8   15 o 113.754 3.3981 131.191 7.7289  133.310 11.086  129.187 10.781  114.638 4.8353 112.871 4.7758 1.767105       6.796174  
1 1 1 -10 8   16 f 91.684  3.3567 86.579  5.9145  82.453  9.6895  89.030  7.4670  89.663  5.4033 93.705  3.9843 -4.042625      6.713453  
1 1 1 -10 8   17 o 100.706 3.0344 102.626 6.0744  110.973 9.2276  96.242  8.0693  104.226 4.4267 97.186  4.1515 7.040359       6.068813  
1 1 1 -10 8   18 o 92.355  4.0474 89.751  7.4729  88.504  10.391  91.086  10.754  91.740  5.6635 92.971  5.7838 -1.230598      8.094886  
1 1 1 -10 8   19 f 60.389  2.2762 37.514  2.6044  38.052  3.2218  36.499  4.4244  61.235  2.6307 59.543  3.7153 1.691872       4.552334  
1 1 1 -10 8   20 o 42.994  1.3966 18.637  1.1988  20.227  1.7455  17.218  1.6493  44.730  1.9512 41.257  1.9989 3.472713       2.793296  
1 1 1 -10 8   21 o 71.611  2.2132 53.187  3.1688  52.744  4.4185  53.656  4.5469  71.331  3.0972 71.892  3.1624 -0.5602188     4.426408  
1 1 1 -10 8   22 f 56.026  2.1777 33.523  2.3801  37.854  3.1909  28.092  3.5733  60.521  2.6362 51.532  3.4671 8.989834       4.355460  
1 1 1 -10 8   23 o 33.677  1.5061 11.526  0.9767  12.239  1.6362  11.132  1.2174  34.354  2.3813 33.000  1.8446 1.353798       3.012180  
1 1 1 -10 8   24 o 20.500  1.8973 0.0000  0.0000  ?       ?       4.3235  0.7779  ?       ?      20.500  1.8973 ?              ?         
1 1 1 -10 8   26 o 21.241  1.1197 4.6965  0.4397  4.7642  0.5321  4.5506  0.7807  21.616  1.2307 20.865  1.8709 0.7510853      2.239433  
1 1 1 -10 8   28 o 3.4596  1.6514 -0.3622 0.3167  -0.3622 0.3167  ?       ?       3.4596  1.6514 ?       ?      ?              ?         
1 1 1 -10 8   30 f 9.8897  1.6501 1.3948  0.3108  1.6024  0.3529  0.6772  0.6562  12.240  1.4416 7.5398  2.9687 4.699685       3.300188  
1 1 1 -10 8   31 o 21.679  1.7581 6.3321  0.6157  7.6821  0.7673  3.8903  1.0319  26.684  1.4377 16.674  3.2088 10.00994       3.516195  
1 1 1 -10 8   32 o 14.479  1.9733 2.9129  0.5530  1.7152  0.7905  4.0613  0.7740  10.432  3.3484 18.526  2.0890 -8.094041      3.946564  
1 1 1 -10 8   33 o 5.9480  2.6729 0.0000  0.0000  ?       ?       0.2524  0.6643  ?       ?      5.9480  2.6729 ?              ?         
1 1 1 -10 9   1  o 62.909  1.8730 39.516  2.3519  37.982  3.2061  41.304  3.4607  61.592  2.6027 64.226  2.6942 -2.634251      3.745983  
1 1 1 -10 9   2  o 165.961 4.9355 277.770 16.376  283.084 23.558  272.802 22.779  167.485 7.0329 164.438 6.9264 3.047333       9.870962  
1 1 1 -10 9   3  o 83.734  2.4729 70.271  4.1409  70.900  5.9097  69.663  5.8040  84.102  3.5134 83.366  3.4810 0.7352905      4.945882  
1 1 1 -10 9   4  o 132.620 5.5829 176.452 14.697  191.773 22.509  165.068 19.403  137.527 8.1836 127.714 7.5963 9.812645       11.16583  
1 1 1 -10 9   5  o 89.575  3.7502 80.469  6.7014  84.470  9.9154  77.104  9.0925  91.607  5.4119 87.544  5.1931 4.062523       7.500473  
1 1 1 -10 9   6  o 92.482  2.7452 84.771  5.0304  93.526  7.7829  78.488  6.5924  96.520  4.0318 88.445  3.7268 8.074272       5.490393  
1 1 1 -10 9   7  f 76.994  2.2929 58.922  3.5085  64.029  5.3380  55.037  4.6554  79.899  3.3405 74.089  3.1418 5.810234       4.585801  
1 1 1 -10 9   8  o 176.143 5.2722 312.314 18.413  341.784 28.375  290.879 24.200  183.117 7.7477 169.168 7.1525 13.94952       10.54447  
1 1 1 -10 9   9  o 16.487  1.1789 2.3771  0.3160  2.1652  0.3490  3.3407  0.7443  14.711  1.1863 18.264  2.0377 -3.552970      2.357839  
1 1 1 -10 9   10 o 61.941  2.6967 38.221  3.3075  36.112  4.3341  41.162  5.1182  59.933  3.6157 63.949  4.0018 -4.015816      5.393313  
1 1 1 -10 9   11 o 121.452 3.6356 149.355 8.8296  148.505 12.359  150.240 12.619  121.111 5.1023 121.794 5.1805 -0.6822586     7.271217  
1 1 1 -10 9   12 o 158.489 4.7704 256.427 15.081  246.218 20.448  268.603 22.331  155.128 6.5906 161.851 6.8986 -6.723419      9.540774  
1 1 1 -10 9   13 o 24.154  1.1319 5.3257  0.4732  4.8732  0.5369  6.9013  1.0019  22.066  1.2166 26.242  1.9090 -4.176350      2.263706  
1 1 1 -10 9   14 o 30.785  1.2031 9.5711  0.7277  9.9496  0.9553  9.0476  1.1234  31.522  1.5153 30.049  1.8693 1.473227       2.406287  
1 1 1 -10 9   15 o 45.268  1.4637 20.358  1.3185  22.883  1.9854  18.365  1.7636  47.754  2.0787 42.781  2.0612 4.972645       2.927390  
1 1 1 -10 9   16 o 64.074  1.9485 41.172  2.4894  43.962  3.7008  38.866  3.3643  66.039  2.8020 62.110  2.7084 3.929489       3.896944  
1 1 1 -10 9   17 o 121.654 4.6416 157.479 10.729  153.935 18.072  159.409 13.333  119.482 7.5626 123.825 5.3838 -4.342812      9.283238  
1 1 1 -10 9   18 o 34.445  1.6944 11.393  1.1374  15.514  1.8580  8.9230  1.4385  39.182  2.3710 29.708  2.4211 9.473602       3.388724  
1 1 1 -10 9   19 o 83.452  2.5632 72.008  4.2763  73.666  6.1567  70.462  5.9442  84.362  3.6490 82.543  3.6007 1.818642       5.126395  
1 1 1 -10 9   21 o 33.079  1.2788 10.780  0.8297  14.312  1.2921  8.3027  1.0823  37.577  1.7193 28.581  1.8934 8.996325       2.557548  
1 1 1 -10 9   22 o 32.151  1.8523 10.774  1.1822  12.360  1.6854  9.2377  1.6588  34.568  2.4377 29.733  2.7894 4.835680       3.704521  
1 1 1 -10 9   23 o 16.186  1.3296 2.6327  0.3551  2.5940  0.4005  2.7747  0.7675  16.020  1.2501 16.352  2.3469 -0.3313980     2.659100  
1 1 1 -10 9   24 o 39.249  1.3519 15.364  1.0440  19.140  1.6624  12.904  1.3416  43.094  1.9288 35.403  1.8947 7.691311       2.703700  
1 1 1 -10 9   25 o 25.020  1.3293 6.3797  0.6652  6.3797  0.6652  ?       ?       25.020  1.3293 ?       ?      ?              ?         
1 1 1 -10 9   26 o 17.609  1.2340 3.1731  0.4346  3.1731  0.4346  ?       ?       17.609  1.2340 ?       ?      ?              ?         
1 1 1 -10 9   27 o 13.564  1.6785 2.3607  0.3698  2.7169  0.4354  1.4397  0.7002  16.223  1.3420 10.904  3.0771 5.319173       3.357005  
1 1 1 -10 9   28 o 7.1769  3.1523 0.0000  0.0000  ?       ?       0.2887  0.8697  ?       ?      7.1769  3.1523 ?              ?         
1 1 1 -10 9   30 o 12.667  1.5414 2.5876  0.3761  3.6746  0.4600  0.3950  0.6533  18.665  1.2322 6.6700  2.8258 11.99471       3.082768  
1 1 1 -10 9   31 o 7.6125  2.0567 0.3285  0.6368  1.7233  0.7855  -2.3453 1.0875  10.454  3.3360 4.7705  2.4067 5.684011       4.113473  
1 1 1 -10 9   32 o 7.6993  3.0799 0.0000  0.0000  ?       ?       0.9653  0.7171  ?       ?      7.6993  3.0799 ?              ?         
1 1 1 -10 10  1  o 235.099 7.0637 564.362 33.191  552.194 45.936  577.654 48.011  232.506 9.8784 237.692 10.099 -5.186661      14.12740  
1 1 1 -10 10  2  o 34.268  1.1082 11.587  0.7518  10.682  0.9820  12.868  1.1686  32.676  1.5026 35.861  1.6293 -3.185188      2.216386  
1 1 1 -10 10  3  o 195.019 8.3565 390.836 32.477  372.896 43.760  412.832 48.456  190.220 11.502 199.818 12.125 -9.597794      16.71290  
1 1 1 -10 10  4  o 68.677  2.0437 47.128  2.8004  45.455  3.8068  49.100  4.1342  67.356  2.8259 69.998  2.9531 -2.641716      4.087333  
1 1 1 -10 10  5  o 26.062  0.9348 6.6518  0.4804  5.9863  0.6195  7.6560  0.7610  24.462  1.2663 27.663  1.3755 -3.200758      1.869609  
1 1 1 -10 10  6  o 102.675 3.0361 105.654 6.2192  101.553 8.4444  110.516 9.1938  100.516 4.2006 104.834 4.3850 -4.318130      6.072267  
1 1 1 -10 10  7  o 48.216  1.4602 23.264  1.4074  23.844  2.0299  22.726  1.9530  48.795  2.0801 47.638  2.0498 1.156750       2.920341  
1 1 1 -10 10  8  o 136.038 5.8024 189.468 15.772  184.996 21.743  194.435 22.913  134.393 8.0893 137.684 8.3208 -3.291397      11.60482  
1 1 1 -10 10  9  o 28.599  1.8250 8.3505  1.0246  9.3668  1.3828  7.1134  1.5256  30.573  2.2615 26.626  2.8649 3.947021       3.649988  
1 1 1 -10 10  10 o 168.549 5.0766 290.767 17.098  298.764 24.810  283.532 23.597  170.704 7.2670 166.394 7.0907 4.310089       10.15324  
1 1 1 -10 10  11 o 165.040 4.9797 279.503 16.435  282.533 23.449  276.578 23.042  165.904 7.0672 164.176 7.0174 1.727768       9.959319  
1 1 1 -10 10  12 o 106.475 3.1823 113.756 6.7341  123.089 10.242  106.650 8.9373  110.249 4.6451 102.702 4.3511 7.547005       6.364662  
1 1 1 -10 10  13 o 130.238 3.8998 172.433 10.149  168.611 14.008  176.657 14.726  128.751 5.4398 131.725 5.5895 -2.974091      7.799611  
1 1 1 -10 10  14 o 64.531  1.9678 40.744  2.4909  47.708  4.0299  36.439  3.1688  68.852  2.9265 60.210  2.6314 8.642483       3.935596  
1 1 1 -10 10  15 o 30.861  1.1873 9.1191  0.6829  8.4371  0.8144  10.733  1.2530  29.019  1.4033 32.703  1.9157 -3.684101      2.374692  
1 1 1 -10 10  16 o 77.657  3.3386 61.690  5.1658  59.081  6.9561  64.898  7.7137  75.894  4.5828 79.420  4.8563 -3.526108      6.677203  
1 1 1 -10 10  17 o 54.189  2.0569 30.051  2.1092  30.599  2.6074  29.012  3.5878  55.045  2.3684 53.333  3.3635 1.711617       4.113742  
1 1 1 -10 10  18 o 88.876  3.4237 82.618  5.6357  81.349  6.7862  85.439  10.117  88.666  3.8268 89.087  5.6782 -0.4210510     6.847404  
1 1 1 -10 10  19 o 17.453  1.5417 3.5700  0.4406  4.2275  0.5354  2.1897  0.7757  20.508  1.3053 14.398  2.7934 6.109411       3.083301  
1 1 1 -10 10  20 o 44.738  1.4693 20.200  1.3091  22.778  1.9507  18.087  1.7658  47.321  2.0612 42.155  2.0944 5.165623       2.938514  
1 1 1 -10 10  21 o 18.554  2.4192 3.7785  0.8055  3.9113  0.9722  3.4877  1.4385  19.481  2.4952 17.627  4.1453 1.853769       4.838394  
1 1 1 -10 10  22 o 35.713  1.2394 12.189  0.8285  10.842  0.9875  15.392  1.5228  32.683  1.5107 38.744  1.9652 -6.060513      2.478799  
1 1 1 -10 10  23 o 22.512  1.1343 5.1261  0.4690  5.0559  0.5602  5.2907  0.8576  22.345  1.2536 22.679  1.8908 -0.3339100     2.268607  
1 1 1 -10 10  24 o 45.577  1.5161 21.676  1.3806  23.049  1.9883  20.397  1.9186  46.995  2.1155 44.159  2.1724 2.836704       3.032233  
1 1 1 -10 10  25 o 22.243  1.2543 5.4529  0.5229  6.7341  0.6932  3.7612  0.7965  25.642  1.3516 18.844  2.1134 6.797577       2.508695  
1 1 1 -10 10  26 f 13.511  2.8333 0.0000  0.0000  ?       ?       2.1177  0.7411  ?       ?      13.511  2.8333 ?              ?         
1 1 1 -10 10  27 o 21.766  1.8587 5.7570  0.7158  7.9363  0.9996  3.4635  1.0254  27.048  1.8478 16.483  3.2255 10.56507       3.717311  
1 1 1 -10 10  28 o 21.492  1.3248 4.8370  0.5695  4.8370  0.5695  ?       ?       21.492  1.3248 ?       ?      ?              ?         
1 1 1 -10 10  29 o 6.7017  1.9798 0.0905  0.5319  -1.0884 0.8157  0.9630  0.7017  4.9441  2.4247 8.4594  3.1304 -3.515286      3.959599  
1 1 1 -10 10  30 o 8.7941  2.1388 0.9491  0.6547  2.0944  0.8018  -1.3433 1.1343  11.978  3.2602 5.6100  2.7694 6.368320       4.277656  
1 1 1 -10 10  32 o 11.702  3.1128 0.0000  0.0000  ?       ?       2.1414  0.7414  ?       ?      11.702  3.1128 ?              ?         
1 1 1 -10 11  1  o 115.082 4.8407 134.003 11.141  133.604 15.684  134.410 15.829  114.913 6.8243 115.251 6.8672 -0.3379669     9.681394  
1 1 1 -10 11  2  f 102.357 4.2957 105.755 8.7933  106.738 12.529  104.801 12.344  102.822 6.0927 101.891 6.0574 0.9312973      8.591450  
1 1 1 -10 11  3  o 172.241 5.1271 300.469 17.642  292.403 24.262  309.518 25.699  169.827 7.1430 174.654 7.3570 -4.827133      10.25419  
1 1 1 -10 11  4  o 35.983  1.1429 12.943  0.8216  12.669  1.1319  13.250  1.1946  35.580  1.5907 36.385  1.6415 -0.8056984     2.285813  
1 1 1 -10 11  5  f 74.417  2.2102 55.091  3.2680  51.740  4.3332  59.512  4.9766  71.823  3.0166 77.012  3.2311 -5.189140      4.420369  
1 1 1 -10 11  6  o 57.403  1.7218 33.022  1.9767  33.086  2.7852  32.957  2.8059  57.460  2.4236 57.347  2.4464 0.1126938      3.443669  
1 1 1 -10 11  7  o 115.608 4.8959 135.930 11.308  132.232 15.571  140.058 16.450  113.975 6.8309 117.242 7.0155 -3.267601      9.791771  
1 1 1 -10 11  8  o 184.773 5.5698 349.658 20.540  337.293 27.985  364.096 30.242  181.339 7.7163 188.208 8.0343 -6.868927      11.13963  
1 1 1 -10 11  9  o 113.531 3.3780 129.980 7.6537  125.265 10.420  135.503 11.278  111.326 4.6802 115.735 4.8724 -4.408691      6.756078  
1 1 1 -10 11  10 o 181.101 5.4864 338.013 19.847  328.662 27.265  348.552 28.946  178.530 7.6361 183.673 7.8798 -5.142792      10.97270  
1 1 1 -10 11  11 o 56.924  1.7602 32.517  2.0034  33.511  2.8510  31.547  2.8159  57.785  2.4669 56.062  2.5114 1.722416       3.520303  
1 1 1 -10 11  12 o 118.638 3.5458 142.364 8.3918  137.003 11.391  148.728 12.410  116.242 4.8996 121.035 5.1268 -4.793213      7.091540  
1 1 1 -10 11  13 o 19.636  2.3372 0.0000  0.0000  ?       ?       3.8707  0.9178  ?       ?      19.636  2.3372 ?              ?         
1 1 1 -10 11  14 o 185.952 5.8087 367.799 21.599  371.996 30.881  363.780 30.222  186.929 8.2600 184.976 8.1691 1.953049       11.61731  
1 1 1 -10 11  15 o 117.054 7.3197 0.0000  0.0000  ?       ?       145.544 17.136  ?       ?      117.054 7.3197 ?              ?         
1 1 1 -10 11  16 o 100.257 3.0576 102.529 6.0748  95.723  7.9721  111.952 9.3809  96.465  4.1321 104.048 4.5080 -7.582138      6.115259  
1 1 1 -10 11  17 o 48.463  1.5515 23.626  1.4919  22.923  1.9762  24.557  2.2748  47.656  2.0734 49.269  2.3086 -1.613720      3.102990  
1 1 1 -10 11  18 o 29.809  1.8598 9.7211  0.8514  10.150  0.9527  8.0219  1.8968  31.756  1.5001 27.862  3.4038 3.893820       3.719681  
1 1 1 -10 11  19 f 46.363  1.5221 21.884  1.4077  22.116  1.9293  21.621  2.0587  46.656  2.0676 46.071  2.2343 0.5850334      3.044157  
1 1 1 -10 11  20 o 27.049  1.9876 7.8275  1.0337  8.7617  1.3481  6.4946  1.6103  29.230  2.3061 24.868  3.2378 4.362473       3.975123  
1 1 1 -10 11  21 o 53.530  1.7096 29.731  1.8294  30.126  2.5598  29.318  2.6154  53.929  2.3733 53.132  2.4612 0.7969322      3.419138  
1 1 1 -10 11  22 f 31.067  1.2156 9.9437  0.7455  10.455  0.9946  9.2886  1.1262  32.047  1.5519 30.086  1.8716 1.960434       2.431270  
1 1 1 -10 11  23 o 47.387  1.5585 23.387  1.4752  24.966  2.1407  21.960  2.0358  48.920  2.1879 45.853  2.2200 3.067036       3.116937  
1 1 1 -10 11  24 o 25.278  1.1976 6.7988  0.5790  7.4369  0.7427  5.8101  0.9244  26.974  1.3767 23.581  1.9601 3.392759       2.395277  
1 1 1 -10 11  25 o 15.044  1.2915 2.3232  0.3886  2.3232  0.3886  ?       ?       15.044  1.2915 ?       ?      ?              ?         
1 1 1 -10 11  26 o 22.396  1.5331 5.3931  0.6063  5.3062  0.7082  5.6314  1.1731  22.504  1.5735 22.288  2.6316 0.2159882      3.066147  
1 1 1 -10 11  27 o 30.254  1.2095 9.9168  0.7221  9.8398  0.9480  10.023  1.1146  30.309  1.5640 30.199  1.8454 0.1097279      2.418987  
1 1 1 -10 11  28 o 7.1880  1.7872 0.1247  0.2848  -0.1522 0.3121  1.5033  0.6963  3.8747  1.7740 10.501  3.1031 -6.626513      3.574358  
1 1 1 -10 11  31 o 16.869  2.4599 0.0000  0.0000  ?       ?       3.7680  0.8299  ?       ?      16.869  2.4599 ?              ?         
1 1 1 -10 12  1  o 61.165  1.8322 37.485  2.2411  38.026  3.1983  36.963  3.1414  61.598  2.5961 60.732  2.5863 0.8666344      3.664464  
1 1 1 -10 12  2  o 98.070  2.9029 96.618  5.6890  94.382  7.8558  99.084  8.2496  96.885  4.0542 99.256  4.1557 -2.370491      5.805733  
1 1 1 -10 12  3  o 108.066 3.2134 117.441 6.9360  114.255 9.5203  121.044 10.126  106.520 4.4688 109.613 4.6189 -3.093422      6.426828  
1 1 1 -10 12  4  o 44.681  1.3866 19.991  1.2390  20.353  1.7593  19.634  1.7452  45.083  1.9512 44.279  1.9707 0.8034935      2.773191  
1 1 1 -10 12  5  o 150.747 6.4631 232.144 19.332  216.864 25.486  252.846 29.665  145.144 8.7797 156.349 9.4869 -11.20547      12.92613  
1 1 1 -10 12  6  o 162.835 7.0380 275.286 22.871  265.110 31.134  287.216 33.707  159.706 9.7472 165.963 10.155 -6.256622      14.07604  
1 1 1 -10 12  7  o 185.893 5.6303 353.295 20.823  333.470 27.787  378.687 31.448  180.150 7.7121 191.637 8.2051 -11.48727      11.26056  
1 1 1 -10 12  8  o 83.596  2.4848 69.905  4.1352  66.250  5.5370  74.516  6.2182  81.154  3.4114 86.037  3.6137 -4.883270      4.969552  
1 1 1 -10 12  9  o 17.109  0.8297 2.9266  0.2834  3.1819  0.4075  2.6873  0.3944  17.832  1.1426 16.387  1.2035 1.445024       1.659487  
1 1 1 -10 12  10 o 26.406  1.4212 6.9812  0.7506  6.9812  0.7506  ?       ?       26.406  1.4212 ?       ?      ?              ?         
1 1 1 -10 12  11 o 81.012  2.4109 65.657  3.8868  62.175  5.1945  70.087  5.8588  78.603  3.3043 83.420  3.5117 -4.817055      4.821824  
1 1 1 -10 12  12 o 45.478  2.0179 20.744  1.8354  20.744  1.8354  ?       ?       45.478  2.0179 ?       ?      ?              ?         
1 1 1 -10 12  14 o 70.474  3.0175 50.564  4.2419  48.956  5.7580  52.473  6.2728  69.289  4.1551 71.660  4.3768 -2.370316      6.034962  
1 1 1 -10 12  15 o 91.265  3.9421 0.0000  0.0000  ?       ?       85.393  7.1956  ?       ?      91.265  3.9421 ?              ?         
1 1 1 -10 12  16 o 47.033  1.5320 21.264  1.3799  18.898  1.6858  26.068  2.4024  43.303  1.9465 50.764  2.3663 -7.461632      3.064003  
1 1 1 -10 12  17 o 26.637  1.2233 6.9902  0.6022  6.7388  0.7185  7.5831  1.1035  25.890  1.3877 27.383  2.0150 -1.493277      2.446602  
1 1 1 -10 12  18 o 45.077  1.9285 21.385  1.5933  22.291  1.9299  19.444  2.8237  46.864  2.0591 43.289  3.2615 3.574841       3.857059  
1 1 1 -10 12  19 o 44.818  1.8487 20.148  1.5456  22.356  2.7915  19.172  1.8560  46.311  3.0138 43.325  2.1420 2.986336       3.697444  
1 1 1 -10 12  20 o 6.4989  1.8676 0.4412  0.2557  0.4412  0.2557  ?       ?       6.4989  1.8676 ?       ?      ?              ?         
1 1 1 -10 12  21 o 33.107  1.2830 11.283  0.8433  12.290  1.1633  10.169  1.2242  34.728  1.6749 31.487  1.9439 3.240847       2.565940  
1 1 1 -10 12  22 o 43.811  1.4791 19.673  1.2897  22.236  1.9370  17.632  1.7285  46.351  2.0895 41.271  2.0941 5.079643       2.958213  
1 1 1 -10 12  25 o 11.227  1.4604 2.2563  0.3879  2.9849  0.4233  -1.5611 0.9689  17.061  1.2407 5.3933  2.6443 11.66770       2.920886  
1 1 1 -10 12  26 o 22.171  1.3756 5.1551  0.6100  5.1551  0.6100  ?       ?       22.171  1.3756 ?       ?      ?              ?         
1 1 1 -10 12  27 o 4.2307  1.4598 -0.4361 0.2885  -0.3980 0.3178  -0.6143 0.6874  3.3850  1.6250 5.0764  2.4256 -1.691338      2.919617  
1 1 1 -10 12  28 o 7.3357  2.2638 -0.2958 0.6555  -1.3199 0.8100  1.6475  1.1158  4.7060  2.3273 9.9654  3.8838 -5.259416      4.527666  
1 1 1 -10 12  29 o 9.8294  1.4500 1.6689  0.3352  2.1582  0.3721  -0.4381 0.7722  14.230  1.3074 5.4290  2.5885 8.800785       2.899956  
1 1 1 -10 12  30 o 13.021  1.8309 3.0362  0.4221  3.5051  0.4658  0.8834  0.9980  18.114  1.2857 7.9272  3.4287 10.18699       3.661805  
1 1 1 -10 12  31 o 10.951  1.6366 1.3713  0.3584  1.3713  0.3584  ?       ?       10.951  1.6366 ?       ?      ?              ?         
1 1 1 -10 13  1  o 150.570 4.4926 228.911 13.469  217.512 18.059  243.202 20.221  146.434 6.1664 154.706 6.5353 -8.271500      8.985200  
1 1 1 -10 13  2  o 100.458 2.9808 101.078 5.9639  96.131  8.0066  107.244 8.9387  97.730  4.0963 103.186 4.3314 -5.455452      5.961571  
1 1 1 -10 13  3  o 32.449  2.3371 10.553  1.5168  10.553  1.5168  ?       ?       32.449  2.3371 ?       ?      ?              ?         
1 1 1 -10 13  4  o 97.019  4.1056 92.655  7.7844  83.099  9.8266  108.755 12.755  90.590  5.4237 103.447 6.1651 -12.85727      8.211283  
1 1 1 -10 13  5  o 103.853 3.0864 107.162 6.3344  98.830  8.2300  119.272 9.9217  99.018  4.1558 108.688 4.5643 -9.670540      6.172796  
1 1 1 -10 13  6  o 87.100  2.6042 75.043  4.4773  68.641  5.7935  84.535  7.0548  82.597  3.5071 91.604  3.8507 -9.007408      5.208438  
1 1 1 -10 13  7  o 48.615  1.4992 23.611  1.4546  22.498  1.9805  24.915  2.1434  47.377  2.0901 49.854  2.1497 -2.476727      2.998323  
1 1 1 -10 13  8  f 83.008  2.4693 68.777  4.0713  64.539  5.3909  74.404  6.2114  80.078  3.3660 85.938  3.6139 -5.860352      4.938645  
1 1 1 -10 13  9  o 154.809 4.6711 244.044 14.375  229.878 19.109  262.513 21.818  149.806 6.3779 159.811 6.8263 -10.00511      9.342167  
1 1 1 -10 13  10 o 90.197  2.6880 81.185  4.8094  75.707  6.3327  88.651  7.3927  86.668  3.6534 93.725  3.9438 -7.056633      5.375961  
1 1 1 -10 13  11 o 72.988  2.2000 53.431  3.1991  51.127  4.3050  56.273  4.7808  71.253  3.0209 74.722  3.1991 -3.468567      4.400003  
1 1 1 -10 13  12 o 86.774  3.7195 77.290  6.4536  76.774  9.0199  77.831  9.2377  86.497  5.2140 87.051  5.3059 -0.5538864     7.438955  
1 1 1 -10 13  13 o 73.720  3.1652 55.578  4.6636  54.974  6.4640  56.233  6.7350  73.328  4.4076 74.112  4.5438 -0.7836838     6.330342  
1 1 1 -10 13  14 f 47.762  1.4821 22.611  1.3988  20.775  1.8167  25.285  2.1923  45.433  1.9994 50.091  2.1883 -4.658062      2.964148  
1 1 1 -10 13  15 o 45.174  1.7660 20.475  1.5452  21.428  2.5470  19.920  1.9438  45.933  2.7725 44.416  2.1882 1.517281       3.532030  
1 1 1 -10 13  17 o 42.074  2.1947 18.316  1.8383  20.428  2.6140  16.249  2.5857  44.550  2.9338 39.598  3.2650 4.951569       4.389409  
1 1 1 -10 13  18 o 37.951  2.0652 0.0000  0.0000  ?       ?       14.677  1.5675  ?       ?      37.951  2.0652 ?              ?         
1 1 1 -10 13  19 o 45.779  1.5049 21.482  1.3764  21.998  1.9185  20.935  1.9759  46.376  2.0684 45.183  2.1866 1.193512       3.009853  
1 1 1 -10 13  20 o 19.222  1.5371 4.4113  0.4817  5.3209  0.5901  2.5936  0.8342  22.942  1.2860 15.502  2.7924 7.439893       3.074267  
1 1 1 -10 13  21 o 43.296  1.4845 19.117  1.2758  22.382  1.9419  16.637  1.6924  46.509  2.0876 40.084  2.1111 6.425552       2.968957  
1 1 1 -10 13  22 o 6.6223  1.9964 0.4613  0.2862  0.4613  0.2862  ?       ?       6.6223  1.9964 ?       ?      ?              ?         
1 1 1 -10 13  23 o 12.680  1.5456 1.0726  0.2848  0.8205  0.3029  2.9973  0.8368  8.7279  1.7966 16.632  2.5156 -7.904042      3.091258  
1 1 1 -10 13  26 o 25.393  1.2297 7.1497  0.6058  7.9718  0.8026  6.0605  0.9237  27.419  1.4635 23.366  1.9767 4.053770       2.459481  
1 1 1 -10 13  27 o 9.9944  2.2409 1.3539  0.6876  2.5882  0.8867  -0.5085 1.0892  13.619  3.2878 6.3697  3.0459 7.249245       4.481842  
1 1 1 -10 13  28 o 23.067  1.3851 5.7054  0.6390  5.7054  0.6390  ?       ?       23.067  1.3851 ?       ?      ?              ?         
1 1 1 -10 13  29 o 7.5332  3.0657 0.0000  0.0000  ?       ?       0.8429  0.7272  ?       ?      7.5332  3.0657 ?              ?         
1 1 1 -10 13  30 o 4.4005  1.6223 -0.8392 0.3422  -0.8611 0.3575  -0.6006 1.1811  2.8900  1.4450 5.9110  2.9050 -3.020993      3.244552  
1 1 1 -10 14  1  o 44.663  1.9485 19.898  1.7352  18.379  2.3477  21.727  2.5761  42.797  2.7429 46.530  2.7682 -3.733791      3.896959  
1 1 1 -10 14  2  o 125.887 5.3850 159.472 13.338  145.383 17.112  181.285 21.291  119.133 7.1818 132.640 8.0259 -13.50731      10.77002  
1 1 1 -10 14  3  o 100.118 2.9809 99.845  5.9092  92.716  7.7284  109.879 9.1689  95.907  4.0291 104.330 4.3942 -8.422264      5.961758  
1 1 1 -10 14  4  o 156.544 4.7036 247.912 14.600  231.156 19.196  270.908 22.488  150.477 6.3784 162.611 6.9146 -12.13475      9.407195  
1 1 1 -10 14  5  o 103.311 4.3424 0.0000  0.0000  ?       ?       107.806 8.9724  ?       ?      103.311 4.3424 ?              ?         
1 1 1 -10 14  6  o 24.400  1.3077 5.9591  0.6381  5.9591  0.6381  ?       ?       24.400  1.3077 ?       ?      ?              ?         
1 1 1 -10 14  7  o 31.996  1.0812 9.9999  0.6811  8.9024  0.8741  11.696  1.0867  29.818  1.4658 34.174  1.5899 -4.355940      2.162481  
1 1 1 -10 14  8  o 176.971 5.3726 319.579 18.824  296.391 24.610  352.275 29.222  169.586 7.2558 184.356 7.9255 -14.77016      10.74529  
1 1 1 -10 14  9  o 100.909 3.0100 102.296 6.0407  96.596  8.0465  109.656 9.1440  97.749  4.1159 104.069 4.3932 -6.320068      6.020061  
1 1 1 -10 14  10 o 71.080  2.1380 49.843  2.9900  45.377  3.8346  56.768  4.7755  67.134  2.8559 75.027  3.1825 -7.892937      4.276080  
1 1 1 -10 14  11 o 66.176  2.8287 44.424  3.7365  43.413  5.1037  45.591  5.4853  65.391  3.9025 66.960  4.0960 -1.569283      5.657394  
1 1 1 -10 14  12 o 78.707  2.3676 62.427  3.7102  59.258  4.9710  66.412  5.5747  76.495  3.2492 80.918  3.4447 -4.423149      4.735291  
1 1 1 -10 14  13 o 108.915 3.3298 121.077 7.1615  111.533 9.2845  135.096 11.253  103.894 4.4683 113.937 4.9381 -10.04342      6.659611  
1 1 1 -10 14  14 o 54.361  2.3628 0.0000  0.0000  ?       ?       29.892  2.5689  ?       ?      54.361  2.3628 ?              ?         
1 1 1 -10 14  15 o 25.037  1.3848 6.3014  0.6934  6.3014  0.6934  ?       ?       25.037  1.3848 ?       ?      ?              ?         
1 1 1 -10 14  16 o 10.775  2.6375 1.1001  0.7757  1.7507  0.9084  -0.6504 1.4901  12.760  3.4690 8.7906  3.9738 3.969530       5.274985  
1 1 1 -10 14  17 f 14.398  1.9882 2.8106  0.3973  3.0906  0.4325  1.2981  1.0053  17.522  1.2343 11.274  3.7799 6.247702       3.976308  
1 1 1 -10 14  18 o 40.098  2.0799 0.0000  0.0000  ?       ?       16.433  1.6680  ?       ?      40.098  2.0799 ?              ?         
1 1 1 -10 14  19 o 31.744  1.5366 10.233  0.9755  10.233  0.9755  ?       ?       31.744  1.5366 ?       ?      ?              ?         
1 1 1 -10 14  20 o 19.278  1.4373 4.2696  0.4775  4.9291  0.5791  2.8676  0.8442  22.050  1.3131 16.507  2.5572 5.543072       2.874622  
1 1 1 -10 14  21 o 6.6483  2.9225 0.0000  0.0000  ?       ?       -0.0759 0.7488  ?       ?      6.6483  2.9225 ?              ?         
1 1 1 -10 14  22 o 8.3660  2.0672 0.5595  0.2807  0.5131  0.2944  1.0246  0.9326  6.9106  2.0099 9.8214  3.6129 -2.910725      4.134339  
1 1 1 -10 14  23 o 26.253  1.9890 0.0000  0.0000  ?       ?       7.3307  1.0444  ?       ?      26.253  1.9890 ?              ?         
1 1 1 -10 14  24 o 11.259  1.7039 1.9554  0.3379  2.2877  0.3730  0.4391  0.7968  14.892  1.2525 7.6253  3.1693 7.267133       3.407824  
1 1 1 -10 14  25 o 15.020  2.7035 0.0000  0.0000  ?       ?       2.7735  0.7825  ?       ?      15.020  2.7035 ?              ?         
1 1 1 -10 14  26 o 24.390  2.5189 7.1376  1.2287  7.1376  1.2287  ?       ?       24.390  2.5189 ?       ?      ?              ?         
1 1 1 -10 14  27 o 9.1804  1.8462 0.4629  0.2965  0.1553  0.3182  2.4924  0.8172  4.8806  2.0139 13.480  3.0948 -8.599550      3.692327  
1 1 1 -10 14  28 o 6.5909  2.2058 0.5276  0.3423  0.5276  0.3423  ?       ?       6.5909  2.2058 ?       ?      ?              ?         
1 1 1 -10 14  29 o 5.9346  1.6574 0.4057  0.3084  0.5738  0.3357  -0.5050 0.7812  6.7093  2.1842 5.1599  2.4935 1.549393       3.314886  
1 1 1 -10 15  1  o 107.536 3.2046 114.557 6.7835  104.543 8.7125  129.971 10.810  101.752 4.2812 113.321 4.7696 -11.56973      6.409220  
1 1 1 -10 15  2  o 12.009  0.9290 1.2487  0.2067  0.8143  0.2474  2.2513  0.3759  9.0194  1.3716 14.998  1.2533 -5.978665      1.857946  
1 1 1 -10 15  3  o 123.945 3.7005 154.435 9.1017  144.424 12.004  167.973 13.960  119.338 5.0295 128.552 5.4296 -9.214050      7.401073  
1 1 1 -10 15  4  o 38.160  1.7320 0.0000  0.0000  ?       ?       14.587  1.3218  ?       ?      38.160  1.7320 ?              ?         
1 1 1 -10 15  5  o 90.652  2.7017 81.629  4.8391  75.259  6.2835  90.913  7.5860  86.410  3.6359 94.894  3.9971 -8.484329      5.403352  
1 1 1 -10 15  6  o 118.956 3.5597 141.725 8.3825  131.333 10.954  156.411 13.022  113.837 4.8112 124.075 5.2477 -10.23764      7.119375  
1 1 1 -10 15  7  o 81.602  2.4342 66.506  3.9466  62.429  5.2317  71.891  6.0118  78.745  3.3219 84.460  3.5590 -5.715019      4.868427  
1 1 1 -10 15  8  o 139.678 4.2214 198.163 11.688  184.395 15.345  217.182 18.036  134.118 5.7208 145.238 6.2092 -11.11951      8.442831  
1 1 1 -10 15  9  o 52.408  2.2656 26.621  2.2895  23.873  2.8254  31.876  3.9073  48.671  2.9025 56.146  3.4796 -7.474934      4.531249  
1 1 1 -10 15  10 o 122.877 3.7359 154.378 9.1267  145.855 12.141  165.450 13.839  119.130 5.0959 126.624 5.4645 -7.494133      7.471884  
1 1 1 -10 15  11 o 87.552  2.6372 77.487  4.5913  73.002  6.1111  83.301  6.9570  84.716  3.6068 90.389  3.8484 -5.673065      5.274415  
1 1 1 -10 15  12 o 89.702  2.7178 81.986  4.8497  77.431  6.4686  87.833  7.3287  86.948  3.7198 92.457  3.9633 -5.508842      5.435549  
1 1 1 -10 15  13 o 49.878  1.5446 25.041  1.5369  23.869  2.0849  26.435  2.2745  48.614  2.1444 51.141  2.2237 -2.527184      3.089194  
1 1 1 -10 15  14 o 52.790  2.3537 27.881  2.4400  24.478  3.1102  33.328  3.9347  48.790  3.1873 56.790  3.4643 -7.999786      4.707433  
1 1 1 -10 15  15 o 42.557  1.3395 18.318  1.1393  17.930  1.5770  18.741  1.6478  42.093  1.8733 43.022  1.9151 -0.9297142     2.678952  
1 1 1 -10 15  16 o 24.282  1.3499 5.9434  0.6556  5.9434  0.6556  ?       ?       24.282  1.3499 ?       ?      ?              ?         
1 1 1 -10 15  17 o 16.355  5.0757 0.0000  0.0000  ?       ?       3.0827  1.8322  ?       ?      16.355  5.0757 ?              ?         
1 1 1 -10 15  18 o 47.165  1.5919 22.671  1.4911  26.037  2.2730  20.128  1.9756  50.187  2.2646 44.143  2.2378 6.044144       3.183700  
1 1 1 -10 15  19 o 25.315  1.2173 6.7514  0.5953  7.5871  0.7819  5.5992  0.9181  27.323  1.4309 23.306  1.9697 4.017365       2.434525  
1 1 1 -10 15  21 o 14.458  1.5719 0.9492  0.2812  0.6597  0.2917  4.7859  1.0617  7.8099  1.8858 21.105  2.5153 -13.29547      3.143723  
1 1 1 -10 15  23 o 16.002  1.4952 2.9095  0.3877  3.0367  0.4490  2.5364  0.7687  17.165  1.3080 14.839  2.6891 2.325667       2.990388  
1 1 1 -10 15  24 o 17.812  2.2831 5.1589  0.5720  5.7420  0.6315  2.4914  1.3506  23.396  1.3495 12.228  4.3622 11.16852       4.566198  
1 1 1 -10 15  26 o 5.2086  1.7131 -0.2985 0.2758  -0.4227 0.2957  0.5356  0.7662  3.1416  1.5209 7.2757  3.0702 -4.134103      3.426266  
1 1 1 -10 15  27 o 7.7329  2.0199 0.7165  0.3158  0.7165  0.3158  ?       ?       7.7329  2.0199 ?       ?      ?              ?         
1 1 1 -10 15  28 o 3.0723  1.5085 -0.5431 0.3172  -0.5431 0.3172  ?       ?       3.0723  1.5085 ?       ?      ?              ?         
1 1 1 -10 15  29 o 4.1041  1.4299 -0.5188 0.3493  -0.2554 0.3742  -2.3058 0.9746  3.8747  1.8278 4.3336  2.1994 -0.4588020     2.859773  
1 1 1 -10 16  1  o 40.362  1.2736 15.775  1.0059  13.835  1.2718  19.017  1.6439  37.163  1.7111 43.562  1.8868 -6.399834      2.547157  
1 1 1 -10 16  2  o 54.125  1.6377 28.996  1.7557  26.734  2.2976  32.168  2.7218  51.629  2.2251 56.620  2.4035 -4.990650      3.275397  
1 1 1 -10 16  3  o 50.339  2.1473 0.0000  0.0000  ?       ?       25.408  2.1618  ?       ?      50.339  2.1473 ?              ?         
1 1 1 -10 16  4  o 55.076  1.6918 28.940  1.7931  25.362  2.2024  35.974  3.0882  50.290  2.1897 59.862  2.5794 -9.572006      3.383512  
1 1 1 -10 16  5  o 101.496 3.0300 102.570 6.0740  94.341  7.8773  114.637 9.5395  96.612  4.0767 106.380 4.4837 -9.768143      6.059962  
1 1 1 -10 16  6  o 62.405  1.8767 38.774  2.3249  36.220  3.0701  42.207  3.5599  60.031  2.5571 64.778  2.7477 -4.746944      3.753484  
1 1 1 -10 16  7  o 128.414 5.6531 170.593 14.258  155.306 18.217  194.758 22.905  121.580 7.4919 135.247 8.4677 -13.66744      11.30618  
1 1 1 -10 16  8  o 85.119  2.5537 71.909  4.2782  65.495  5.4920  81.807  6.8227  80.451  3.4133 89.787  3.7994 -9.336029      5.107447  
1 1 1 -10 16  9  o 95.847  2.8857 92.680  5.4859  86.432  7.2204  101.214 8.4376  92.138  3.9183 99.556  4.2376 -7.418106      5.771482  
1 1 1 -10 16  10 o 56.616  1.7290 32.216  1.9518  30.730  2.6386  34.012  2.9006  55.192  2.3904 58.041  2.4988 -2.849480      3.457988  
1 1 1 -10 16  11 o 74.602  2.2575 56.118  3.3412  52.312  4.4021  61.290  5.1318  71.701  3.0697 77.502  3.3108 -5.800552      4.514906  
1 1 1 -10 16  12 o 73.500  3.2441 55.979  4.7247  51.594  6.1921  62.090  7.3095  70.233  4.4082 76.767  4.7608 -6.533623      6.488268  
1 1 1 -10 16  13 f 37.376  1.7589 14.246  1.3030  14.006  1.9694  14.433  1.7378  37.049  2.6578 37.703  2.3046 -0.6548538     3.517817  
1 1 1 -10 16  14 o 56.459  2.1638 33.576  2.3585  30.133  3.7467  35.836  3.0353  53.743  3.4857 59.174  2.5647 -5.430840      4.327600  
1 1 1 -10 16  15 o 26.914  0.9613 7.2978  0.5172  7.1144  0.7171  7.4965  0.7466  26.564  1.3498 27.265  1.3692 -0.7009048     1.922670  
1 1 1 -10 16  16 o 37.375  1.7053 14.179  1.2747  14.179  1.2747  ?       ?       37.375  1.7053 ?       ?      ?              ?         
1 1 1 -10 16  17 o 33.176  2.0780 0.0000  0.0000  ?       ?       11.319  1.3788  ?       ?      33.176  2.0780 ?              ?         
1 1 1 -10 16  18 o 19.449  1.3915 4.3360  0.4685  5.0359  0.5707  2.8893  0.8205  22.296  1.2798 16.601  2.4713 5.695570       2.783009  
1 1 1 -10 16  19 o 44.641  2.0836 21.518  1.8594  22.421  2.6592  20.654  2.6011  45.591  2.9163 43.691  2.9766 1.899822       4.167172  
1 1 1 -10 16  21 o 12.116  3.1784 0.0000  0.0000  ?       ?       1.7551  0.7798  ?       ?      12.116  3.1784 ?              ?         
1 1 1 -10 16  22 o 18.245  1.3505 3.5914  0.4198  3.6513  0.4850  3.4125  0.8381  18.845  1.2869 17.646  2.3747 1.198963       2.701013  
1 1 1 -10 16  23 o 12.472  2.8010 2.3054  0.7731  2.2501  0.9681  2.4026  1.2844  12.679  3.6311 12.265  4.2659 0.4137011      5.602052  
1 1 1 -10 16  24 o 6.7750  2.9394 0.0000  0.0000  ?       ?       0.2406  0.7378  ?       ?      6.7750  2.9394 ?              ?         
1 1 1 -10 16  25 o 9.0295  1.8286 0.9301  0.3187  0.9301  0.3187  ?       ?       9.0295  1.8286 ?       ?      ?              ?         
1 1 1 -10 16  26 o 23.659  1.3332 6.4992  0.6040  8.1423  0.8371  4.7151  0.8723  27.341  1.5309 19.977  2.1832 7.363762       2.666496  
1 1 1 -10 16  28 o 11.535  1.9732 1.9413  0.3920  1.9460  0.4345  1.9210  0.9084  13.042  1.6659 10.027  3.5776 3.015091       3.946455  
1 1 1 -10 17  1  f 74.195  2.2109 54.924  3.2595  51.520  4.3228  59.409  4.9625  71.569  3.0200 76.821  3.2299 -5.252312      4.421875  
1 1 1 -10 17  2  o 78.101  2.3418 59.958  3.5879  54.297  4.5680  69.074  5.7967  73.441  3.1100 82.761  3.5021 -9.319237      4.683666  
1 1 1 -10 17  3  o 118.484 3.5550 141.637 8.3552  132.312 11.002  154.340 12.842  114.014 4.8251 122.955 5.2222 -8.941116      7.110005  
1 1 1 -10 17  4  o 88.470  2.6437 78.619  4.6510  74.078  6.1910  84.503  7.0467  85.592  3.6165 91.347  3.8571 -5.754997      5.287395  
1 1 1 -10 17  5  o 162.124 7.4339 288.023 23.953  271.241 31.820  309.967 36.386  157.284 10.115 166.964 10.896 -9.679871      14.86774  
1 1 1 -10 17  6  o 74.231  2.2317 54.563  3.2628  49.725  4.1963  61.960  5.1887  70.192  2.9892 78.270  3.3146 -8.078674      4.463371  
1 1 1 -10 17  7  o 100.295 3.0285 100.056 5.9507  90.309  7.5538  115.998 9.6608  94.155  4.0114 106.436 4.5383 -12.28160      6.057034  
1 1 1 -10 17  8  o 68.667  2.0701 47.312  2.8237  44.332  3.7396  51.263  4.3068  66.204  2.8243 71.131  3.0274 -4.927162      4.140285  
1 1 1 -10 17  9  o 40.991  1.3101 16.685  1.0647  15.331  1.3979  18.555  1.6431  39.045  1.7901 42.937  1.9133 -3.891800      2.620164  
1 1 1 -10 17  10 o 45.021  2.0338 19.646  1.7812  16.604  2.2251  25.075  2.9722  40.429  2.7519 49.612  2.9954 -9.183109      4.067584  
1 1 1 -10 17  11 o 71.061  3.1476 51.932  4.3996  46.906  5.6378  59.759  7.0360  66.948  4.2106 75.173  4.6798 -8.224915      6.295211  
1 1 1 -10 17  12 o 26.458  0.9425 7.0040  0.4974  6.5616  0.6744  7.5320  0.7367  25.548  1.3199 27.369  1.3459 -1.821100      1.885092  
1 1 1 -10 17  13 o 50.181  1.5583 25.205  1.5446  23.021  2.0024  28.413  2.4270  47.584  2.1041 52.778  2.2992 -5.194752      3.116695  
1 1 1 -10 17  14 o 55.677  2.1119 32.368  2.2320  32.070  3.7879  32.527  2.7625  55.116  3.4363 56.238  2.4561 -1.122395      4.223785  
1 1 1 -10 17  15 o 32.336  1.1264 10.592  0.7281  10.155  1.0125  11.059  1.0477  31.646  1.5997 33.027  1.5861 -1.381144      2.252753  
1 1 1 -10 17  16 o 32.160  1.5511 10.507  0.9976  10.507  0.9976  ?       ?       32.160  1.5511 ?       ?      ?              ?         
1 1 1 -10 17  17 f 10.629  1.4859 0.0000  0.0000  ?       ?       1.1497  0.3159  ?       ?      10.629  1.4859 ?              ?         
1 1 1 -10 17  18 o 34.680  1.6797 12.676  1.1621  13.699  1.6458  11.658  1.6410  36.148  2.2765 33.211  2.4706 2.937531       3.359496  
1 1 1 -10 17  19 o 8.4671  3.2108 0.0000  0.0000  ?       ?       0.6604  0.7488  ?       ?      8.4671  3.2108 ?              ?         
1 1 1 -10 17  20 o 20.830  1.2471 4.5211  0.4614  4.4950  0.5409  4.5909  0.8842  20.938  1.2916 20.722  2.1336 0.2161617      2.494122  
1 1 1 -10 17  21 o 6.8604  1.8769 0.4245  0.2790  0.4689  0.2938  0.0147  0.8926  6.5884  2.0300 7.1324  3.1575 -0.5440068     3.753733  
1 1 1 -10 17  22 o 9.2129  3.6109 1.0875  0.9673  1.0875  0.9673  ?       ?       9.2129  3.6109 ?       ?      ?              ?         
1 1 1 -10 17  24 o 13.077  1.5916 2.8104  0.4089  3.9767  0.4957  0.3285  0.7231  19.418  1.2765 6.7360  2.9161 12.68234       3.183242  
1 1 1 -10 17  25 o 18.807  1.3309 4.1460  0.4549  4.4373  0.5571  3.5631  0.7880  20.359  1.3682 17.256  2.2832 3.102240       2.661716  
1 1 1 -10 17  26 o 8.2346  3.1546 0.0000  0.0000  ?       ?       1.0840  0.7289  ?       ?      8.2346  3.1546 ?              ?         
1 1 1 -10 17  27 o 18.610  1.6817 4.3788  0.5383  4.2768  0.6263  4.6673  1.0529  19.371  1.6166 17.849  2.9494 1.522640       3.363343  
1 1 1 -10 18  2  o 58.832  2.5111 34.075  2.8854  30.876  3.6410  39.476  4.7310  55.272  3.2937 62.391  3.7914 -7.118912      5.022268  
1 1 1 -10 18  3  o 108.468 4.7138 123.071 10.226  123.680 14.514  122.470 14.409  108.729 6.6744 108.207 6.6581 0.5216064      9.427538  
1 1 1 -10 18  4  o 124.842 3.7983 158.580 9.3782  146.473 12.216  175.954 14.635  119.300 5.1200 130.384 5.6121 -11.08410      7.596693  
1 1 1 -10 18  5  o 74.806  2.2446 56.194  3.3371  52.742  4.4302  60.723  5.0738  72.202  3.0679 77.410  3.2772 -5.207596      4.489113  
1 1 1 -10 18  6  o 80.061  2.4131 64.657  3.8381  60.619  5.0861  69.997  5.8494  77.231  3.2928 82.892  3.5284 -5.660889      4.826166  
1 1 1 -10 18  7  f 16.172  1.2280 0.0000  0.0000  ?       ?       2.6222  0.3972  ?       ?      16.172  1.2280 ?              ?         
1 1 1 -10 18  8  o 35.984  1.7110 13.055  1.2076  13.336  1.9129  12.868  1.5571  36.266  2.6373 35.702  2.1807 0.5639954      3.422089  
1 1 1 -10 18  9  o 42.780  1.9515 18.491  1.6626  16.571  2.2412  20.839  2.4793  40.326  2.7789 45.233  2.7405 -4.907333      3.902906  
1 1 1 -10 18  10 o 38.581  1.2373 14.910  0.9503  16.110  1.4305  13.961  1.2715  39.954  1.7902 37.209  1.7085 2.744724       2.474676  
1 1 1 -10 18  11 o 63.886  1.9569 41.386  2.4786  38.356  3.2560  45.562  3.8222  61.200  2.6602 66.573  2.8707 -5.373062      3.913781  
1 1 1 -10 18  12 o 39.025  1.7630 0.0000  0.0000  ?       ?       15.425  1.3761  ?       ?      39.025  1.7630 ?              ?         
1 1 1 -10 18  13 o 33.576  1.1350 11.402  0.7617  11.108  1.0541  11.722  1.1018  33.128  1.5909 34.024  1.6191 -0.8959808     2.269943  
1 1 1 -10 18  14 o 17.191  1.2498 0.0000  0.0000  ?       ?       2.9832  0.4297  ?       ?      17.191  1.2498 ?              ?         
1 1 1 -10 18  15 f 35.021  1.1843 12.496  0.8294  12.356  1.1784  12.633  1.1675  34.819  1.6922 35.222  1.6573 -0.4022751     2.368624  
1 1 1 -10 18  16 o 16.027  1.8902 3.3879  0.4840  4.1638  0.5781  1.5692  0.8850  20.241  1.4280 11.813  3.5004 8.428096       3.780473  
1 1 1 -10 18  17 o 14.479  0.9079 2.0740  0.2581  2.7324  0.3992  1.6009  0.3384  16.414  1.2159 12.544  1.3487 3.870438       1.815835  
1 1 1 -10 18  18 o 15.630  1.1994 2.4840  0.3749  2.4840  0.3749  ?       ?       15.630  1.1994 ?       ?      ?              ?         
1 1 1 -10 18  19 o 17.513  1.2764 0.0000  0.0000  ?       ?       3.1436  0.4471  ?       ?      17.513  1.2764 ?              ?         
1 1 1 -10 18  20 o 12.593  2.9366 1.4946  0.8349  0.6257  0.9730  3.9202  1.6257  8.6125  3.5324 16.573  4.6923 -7.960303      5.873270  
1 1 1 -10 18  23 f 14.469  1.3599 2.2234  0.3935  2.2234  0.3935  ?       ?       14.469  1.3599 ?       ?      ?              ?         
1 1 1 -10 18  24 o 19.147  2.1292 0.0000  0.0000  ?       ?       4.2870  0.8154  ?       ?      19.147  2.1292 ?              ?         
1 1 1 -10 18  25 o 7.7645  2.0252 0.6736  0.3211  0.5686  0.3472  1.2941  0.8439  6.7450  2.2213 8.7839  3.3870 -2.038878      4.050398  
1 1 1 -10 19  1  o 40.858  1.7898 0.0000  0.0000  ?       ?       16.760  1.4625  ?       ?      40.858  1.7898 ?              ?         
1 1 1 -10 19  2  o 107.937 3.2744 118.812 7.0192  111.374 9.2899  128.709 10.715  104.145 4.4601 111.729 4.7952 -7.584564      6.548737  
1 1 1 -10 19  3  o 26.590  1.3394 0.0000  0.0000  ?       ?       7.0896  0.7123  ?       ?      26.590  1.3394 ?              ?         
1 1 1 -10 19  4  o 70.465  2.1286 49.913  2.9771  46.550  3.9286  54.449  4.5627  67.744  2.8996 73.187  3.1172 -5.442635      4.257273  
1 1 1 -10 19  5  o 33.100  1.5838 11.007  1.0485  11.007  1.0485  ?       ?       33.100  1.5838 ?       ?      ?              ?         
1 1 1 -10 19  6  o 27.761  1.5268 7.2831  0.7505  8.8746  1.5143  6.7649  0.8641  29.587  2.5591 25.934  1.6659 3.653505       3.053552  
1 1 1 -10 19  7  o 10.400  1.5235 0.0000  0.0000  ?       ?       1.0879  0.3169  ?       ?      10.400  1.5235 ?              ?         
1 1 1 -10 19  8  o 41.445  1.3174 17.264  1.0887  16.323  1.4718  18.401  1.6179  40.211  1.8301 42.679  1.8954 -2.467960      2.634704  
1 1 1 -10 19  9  o 8.3825  1.2265 0.7278  0.1972  0.6760  0.2603  0.7975  0.3022  8.0369  1.6744 8.7280  1.7926 -0.6910515     2.452935  
1 1 1 -10 19  10 o 64.510  1.9961 42.474  2.5574  39.536  3.3833  46.391  3.9062  61.996  2.7287 67.025  2.9140 -5.028912      3.992141  
1 1 1 -10 19  11 o 20.476  1.2837 4.2248  0.5257  4.2248  0.5257  ?       ?       20.476  1.2837 ?       ?      ?              ?         
1 1 1 -10 19  12 o 24.359  1.3647 0.0000  0.0000  ?       ?       5.9896  0.6649  ?       ?      24.359  1.3647 ?              ?         
1 1 1 -10 19  14 o 45.076  2.0808 21.353  1.8664  23.760  2.8165  19.468  2.4922  47.288  2.9780 42.864  2.9071 4.424362       4.161669  
1 1 1 -10 19  16 o 22.403  1.5318 0.0000  0.0000  ?       ?       5.1336  0.6863  ?       ?      22.403  1.5318 ?              ?         
1 1 1 -10 19  17 o 7.1303  1.2329 0.5330  0.1993  0.1622  0.2853  0.8869  0.2787  4.9701  1.9572 9.2904  1.4998 -4.320366      2.465769  
1 1 1 -10 19  18 o 12.379  1.9816 1.3978  0.3343  2.3276  1.0077  1.2828  0.3544  13.651  3.6279 11.107  1.5955 2.544825       3.963227  
1 1 1 -10 19  19 o 9.9566  1.4430 0.0000  0.0000  ?       ?       1.0265  0.2874  ?       ?      9.9566  1.4430 ?              ?         
1 1 1 -10 19  20 o 21.361  1.3311 4.7694  0.5687  4.7694  0.5687  ?       ?       21.361  1.3311 ?       ?      ?              ?         
1 1 1 -10 19  21 o 11.237  1.8308 1.6651  0.3309  1.7509  0.3627  1.2381  0.8091  12.892  1.4066 9.5828  3.3806 3.309067       3.661586  
1 1 1 -10 19  22 o 3.9176  1.3678 -0.4771 0.2821  -0.3365 0.3051  -1.3036 0.7399  3.3837  1.6166 4.4515  2.2069 -1.067810      2.735650  
1 1 1 -10 19  23 o 8.3055  1.2535 1.0033  0.3326  1.7136  0.3721  -1.8198 0.7418  12.590  1.4776 4.0212  2.0253 8.568639       2.507041  
1 1 1 -10 19  24 o 12.657  1.8449 1.9748  0.3682  1.8976  0.4096  2.2993  0.8399  13.102  1.5631 12.212  3.3424 0.8898458      3.689898  
1 1 1 -10 19  25 o 6.0625  1.4510 0.4229  0.2994  0.7991  0.3274  -1.4987 0.7399  8.0060  2.0387 4.1190  2.0653 3.886981       2.902022  
1 1 1 -10 20  1  o 24.291  1.3413 5.9199  0.6516  5.9199  0.6516  ?       ?       24.291  1.3413 ?       ?      ?              ?         
1 1 1 -10 20  2  o 35.310  1.1496 12.496  0.8107  11.759  1.1123  13.330  1.1841  34.204  1.6260 36.417  1.6257 -2.213238      2.299276  
1 1 1 -10 20  3  f 22.099  1.6021 5.2448  0.6273  4.2397  1.1384  5.6830  0.7517  20.422  2.7872 23.776  1.5808 -3.354061      3.204262  
1 1 1 -10 20  4  o 33.815  1.6602 11.655  1.1074  11.126  1.6902  12.053  1.4659  33.097  2.5534 34.532  2.1226 -1.434612      3.320407  
1 1 1 -10 20  6  f 36.360  1.1900 13.296  0.8643  12.512  1.1889  14.175  1.2586  35.225  1.6875 37.495  1.6784 -2.269951      2.380062  
1 1 1 -10 20  7  o 32.518  1.0816 10.618  0.7020  10.053  0.9572  11.277  1.0328  31.586  1.5152 33.449  1.5438 -1.863167      2.163104  
1 1 1 -10 20  8  o 27.592  1.3680 0.0000  0.0000  ?       ?       7.6675  0.7549  ?       ?      27.592  1.3680 ?              ?         
1 1 1 -10 20  9  o 51.697  1.6055 27.047  1.6476  25.013  2.1743  29.790  2.5250  49.477  2.1973 53.917  2.3416 -4.440186      3.211088  
1 1 1 -10 20  10 o 47.606  1.4880 22.907  1.4066  21.220  1.8588  25.166  2.1515  45.608  2.0378 49.604  2.1687 -3.995567      2.975913  
1 1 1 -10 20  11 o 33.859  1.6253 11.649  1.1007  11.649  1.1007  ?       ?       33.859  1.6253 ?       ?      ?              ?         
1 1 1 -10 20  12 o 18.855  1.6370 4.1162  0.5170  4.7447  0.6288  2.8044  0.9084  21.632  1.4535 16.079  2.9338 5.552589       3.274067  
1 1 1 -10 20  13 o 36.461  1.6273 13.979  1.0657  13.530  1.9831  14.162  1.2637  35.712  2.7765 37.211  1.6980 -1.499367      3.254561  
1 1 1 -10 20  14 o 55.428  1.7589 32.133  1.9399  34.378  2.9269  30.374  2.5906  57.055  2.5649 53.800  2.4076 3.255215       3.517890  
1 1 1 -10 20  16 o 22.184  1.5500 0.0000  0.0000  ?       ?       5.0755  0.6877  ?       ?      22.184  1.5500 ?              ?         
1 1 1 -10 20  17 o 8.6797  3.6157 0.5760  1.0408  0.5760  1.0408  ?       ?       8.6797  3.6157 ?       ?      ?              ?         
1 1 1 -10 20  19 o 7.8337  1.9379 0.0000  0.0000  ?       ?       0.6975  0.3023  ?       ?      7.8337  1.9379 ?              ?         
1 1 1 -10 20  22 o 15.673  1.6827 3.0415  0.4340  3.1360  0.5074  2.7842  0.8374  17.019  1.4906 14.327  3.0173 2.692100       3.365474  
1 1 1 -10 20  23 o 12.288  1.5711 2.5367  0.3837  3.4447  0.4587  0.4212  0.7001  17.943  1.2781 6.6339  2.8706 11.30877       3.142238  
1 1 1 -10 20  24 o 21.934  1.3985 5.2642  0.6135  5.2642  0.6135  ?       ?       21.934  1.3985 ?       ?      ?              ?         
1 1 1 -10 20  25 o 10.281  2.7041 2.5977  0.8594  2.9754  1.0359  1.7636  1.5393  12.335  3.8143 8.2265  3.8340 4.108234       5.408133  
1 1 1 -10 21  1  o 37.831  1.7773 14.422  1.3151  15.184  2.1138  13.941  1.6797  38.579  2.7395 37.083  2.2648 1.495827       3.554501  
1 1 1 -10 21  2  o 33.397  1.5486 0.0000  0.0000  ?       ?       11.229  1.0344  ?       ?      33.397  1.5486 ?              ?         
1 1 1 -10 21  3  o 70.616  2.1562 51.120  3.0399  49.301  4.1531  53.219  4.4616  69.298  2.9965 71.934  3.1012 -2.635139      4.312365  
1 1 1 -10 21  4  o 23.094  1.2080 0.0000  0.0000  ?       ?       5.3585  0.5580  ?       ?      23.094  1.2080 ?              ?         
1 1 1 -10 21  5  o 72.766  2.2457 54.640  3.2579  52.130  4.4017  57.680  4.8449  70.985  3.1004 74.546  3.2496 -3.561066      4.491355  
1 1 1 -10 21  6  o 27.408  0.9736 7.5570  0.5333  7.2109  0.7373  7.9366  0.7722  26.751  1.3781 28.066  1.3756 -1.314240      1.947183  
1 1 1 -10 21  7  o 62.681  2.7246 0.0000  0.0000  ?       ?       40.639  3.4156  ?       ?      62.681  2.7246 ?              ?         
1 1 1 -10 21  8  o 38.050  1.2329 14.685  0.9380  14.226  1.3119  15.164  1.3417  37.440  1.7520 38.660  1.7353 -1.220238      2.465883  
1 1 1 -10 21  9  o 57.796  1.8049 34.387  2.0737  32.095  2.7550  37.383  3.1499  55.657  2.4750 59.935  2.6278 -4.277775      3.609819  
1 1 1 -10 21  10 o 25.014  1.3474 6.3249  0.6380  6.1574  0.7805  6.6624  1.1077  24.611  1.5856 25.417  2.1790 -0.8062210     2.694896  
1 1 1 -10 21  11 o 8.2765  1.1048 0.5891  0.2101  -0.0566 0.2693  1.5943  0.3360  4.0081  1.7573 12.545  1.3393 -8.536666      2.209528  
1 1 1 -10 21  12 o 40.022  1.2938 16.426  1.0351  15.880  1.4367  17.014  1.4924  39.334  1.8264 40.711  1.8330 -1.376804      2.587543  
1 1 1 -10 21  14 o 19.152  0.9195 3.7377  0.3514  3.4106  0.4917  4.0792  0.5024  18.283  1.3446 20.021  1.2547 -1.737728      1.839080  
1 1 1 -10 21  15 o 5.7456  1.9337 -0.1625 0.3152  -0.4531 1.1569  -0.1392 0.3276  7.3508  3.3863 4.1404  1.8679 3.210418       3.867360  
1 1 1 -10 21  16 o 30.727  1.6260 9.8456  0.9993  9.8456  0.9993  ?       ?       30.727  1.6260 ?       ?      ?              ?         
1 1 1 -10 21  18 o 17.953  1.2953 3.3702  0.4651  3.3702  0.4651  ?       ?       17.953  1.2953 ?       ?      ?              ?         
1 1 1 -10 21  19 o 14.215  1.3108 0.0000  0.0000  ?       ?       2.1149  0.3727  ?       ?      14.215  1.3108 ?              ?         
1 1 1 -10 21  20 o 2.7830  1.3980 -0.9157 0.3406  -0.9157 0.3406  ?       ?       2.7830  1.3980 ?       ?      ?              ?         
1 1 1 -10 21  21 o 18.313  1.3244 0.0000  0.0000  ?       ?       3.5742  0.4851  ?       ?      18.313  1.3244 ?              ?         
1 1 1 -10 21  22 o 9.0752  3.0973 0.0000  0.0000  ?       ?       1.2540  0.6750  ?       ?      9.0752  3.0973 ?              ?         
1 1 1 -10 21  23 o 17.601  1.4612 3.4218  0.5144  3.4218  0.5144  ?       ?       17.601  1.4612 ?       ?      ?              ?         
1 1 1 -10 21  24 f 13.890  2.3859 2.8963  0.6376  4.5535  1.1166  2.0943  0.7768  16.589  3.4769 11.190  3.2681 5.399325       4.771757  
1 1 1 -10 22  1  o 17.969  0.7835 3.1409  0.2767  2.6979  0.3538  3.8389  0.4441  16.391  1.0793 19.548  1.1360 -3.156836      1.566946  
1 1 1 -10 22  2  o 77.752  3.3894 0.0000  0.0000  ?       ?       63.106  5.2706  ?       ?      77.752  3.3894 ?              ?         
1 1 1 -10 22  3  o 33.749  1.1279 11.505  0.7595  11.564  1.1139  11.455  1.0384  33.817  1.6469 33.681  1.5415 0.1365051      2.255787  
1 1 1 -10 22  4  o 18.544  1.1418 3.4592  0.4235  3.4592  0.4235  ?       ?       18.544  1.1418 ?       ?      ?              ?         
1 1 1 -10 22  5  o 18.321  1.1786 0.0000  0.0000  ?       ?       3.3788  0.4319  ?       ?      18.321  1.1786 ?              ?         
1 1 1 -10 22  7  o 17.209  1.5262 3.4238  0.4502  4.2316  0.5714  2.1009  0.7312  20.448  1.3971 13.970  2.7138 6.477964       3.052328  
1 1 1 -10 22  8  o 31.233  1.4900 9.6677  0.8883  8.8666  1.0851  11.295  1.5466  29.449  1.8424 33.016  2.3422 -3.567221      2.979958  
1 1 1 -10 22  11 o 32.540  1.1050 10.756  0.7166  9.9968  0.9660  11.684  1.0687  31.280  1.5441 33.800  1.5810 -2.519600      2.209937  
1 1 1 -10 22  12 o 34.069  1.7580 11.702  1.1104  14.086  2.0573  10.722  1.3191  36.074  2.8515 32.064  2.0570 4.009830       3.516017  
1 1 1 -10 22  13 o 15.681  1.9614 4.2578  0.5252  0.3013  1.1537  5.2922  0.5899  8.6000  3.7026 22.762  1.2959 -14.16223      3.922856  
1 1 1 -10 22  14 o 23.517  0.9479 5.6868  0.4457  5.5224  0.6293  5.8523  0.6313  23.167  1.3582 23.866  1.3227 -0.6991901     1.895803  
1 1 1 -10 22  15 o 11.566  1.4913 2.2137  0.4008  3.1493  0.4594  -0.7709 0.8205  17.500  1.3126 5.6313  2.6782 11.86831       2.982590  
1 1 1 -10 22  16 o 14.183  1.2387 0.0000  0.0000  ?       ?       2.0855  0.3514  ?       ?      14.183  1.2387 ?              ?         
1 1 1 -10 22  18 o 2.9685  1.4678 -0.6676 0.3219  -0.6676 0.3219  ?       ?       2.9685  1.4678 ?       ?      ?              ?         
1 1 1 -10 22  19 f 8.2045  1.8744 0.2344  0.2947  -0.0503 0.3164  2.1001  0.8100  4.1782  1.8619 12.231  3.2537 -8.052769      3.748766  
1 1 1 -10 22  20 o 27.479  1.5182 8.2104  0.8344  8.2104  0.8344  ?       ?       27.479  1.5182 ?       ?      ?              ?         
1 1 1 -10 22  22 f 9.3661  2.0300 1.3159  0.3734  1.3909  0.9730  1.3030  0.4044  8.4655  3.5093 10.267  2.0418 -1.801109      4.060063  
1 1 1 -10 23  1  o 56.272  1.7360 32.485  1.9501  31.073  2.6591  34.127  2.8683  54.977  2.4184 57.567  2.4913 -2.590839      3.472066  
1 1 1 -10 23  2  o 17.277  1.1320 0.0000  0.0000  ?       ?       3.0037  0.3911  ?       ?      17.277  1.1320 ?              ?         
1 1 1 -10 23  3  o 35.503  1.5845 0.0000  0.0000  ?       ?       12.772  1.1251  ?       ?      35.503  1.5845 ?              ?         
1 1 1 -10 23  4  o 15.954  1.2222 0.0000  0.0000  ?       ?       2.5684  0.3900  ?       ?      15.954  1.2222 ?              ?         
1 1 1 -10 23  5  o 19.719  1.2515 4.0808  0.4680  4.3768  0.5895  3.5765  0.7695  20.785  1.4182 18.654  2.0626 2.130690       2.503096  
1 1 1 -10 23  6  o 30.977  1.4598 0.0000  0.0000  ?       ?       9.7325  0.9044  ?       ?      30.977  1.4598 ?              ?         
1 1 1 -10 23  7  o 20.541  1.2817 4.2717  0.5265  4.2717  0.5265  ?       ?       20.541  1.2817 ?       ?      ?              ?         
1 1 1 -10 23  8  o 30.070  1.0335 9.1926  0.6203  9.2378  0.9067  9.1528  0.8506  30.124  1.5049 30.015  1.4169 0.1087914      2.066917  
1 1 1 -10 23  9  o 10.209  1.0379 1.0651  0.2112  1.1519  0.2973  0.9765  0.3003  10.639  1.3970 9.7782  1.5353 0.8608294      2.075797  
1 1 1 -10 23  10 o 15.890  1.8820 2.3444  0.4033  3.3554  1.1440  2.2009  0.4310  17.100  3.4660 14.679  1.4680 2.420796       3.764032  
1 1 1 -10 23  11 o 27.291  1.0057 7.5844  0.5472  6.9198  0.7420  8.3767  0.8102  25.986  1.4277 28.597  1.4167 -2.610338      2.011322  
1 1 1 -10 23  12 o 31.320  1.5578 10.161  0.9758  10.161  0.9758  ?       ?       31.320  1.5578 ?       ?      ?              ?         
1 1 1 -10 23  14 o 25.238  0.9840 6.5780  0.4917  6.7847  0.7548  6.4256  0.6480  25.523  1.4787 24.953  1.2985 0.5705395      1.967921  
1 1 1 -10 23  15 o 26.360  1.1736 7.4498  0.6077  7.4891  0.7918  7.3934  0.9480  26.617  1.4874 26.103  1.8159 0.5141411      2.347290  
1 1 1 -10 23  16 o 23.649  1.3652 0.0000  0.0000  ?       ?       5.8812  0.6457  ?       ?      23.649  1.3652 ?              ?         
1 1 1 -10 23  17 o 12.187  1.7806 2.0371  0.3566  2.2227  0.4046  1.3917  0.7546  14.460  1.3991 9.9141  3.2749 4.545524       3.561218  
1 1 1 -10 23  18 o 4.6577  1.8949 0.1464  0.2777  0.1464  0.2777  ?       ?       4.6577  1.8949 ?       ?      ?              ?         
1 1 1 -10 23  20 o 18.839  2.1684 5.4192  0.6921  3.6572  1.1505  6.4188  0.8665  14.184  3.9252 23.494  1.8440 -9.309829      4.336742  
1 1 1 -10 23  21 o 18.705  1.3013 3.8166  0.4868  3.8166  0.4868  ?       ?       18.705  1.3013 ?       ?      ?              ?         
1 1 1 -10 24  1  o 6.0636  1.4696 0.3781  0.2160  0.5032  0.2334  -0.3684 0.5702  6.8933  1.7011 5.2338  2.3970 1.659465       2.939294  
1 1 1 -10 24  2  o 46.650  2.0867 22.987  1.9456  23.800  2.8141  22.243  2.6930  47.426  2.9668 45.875  2.9352 1.550892       4.173437  
1 1 1 -10 24  3  o 36.010  1.6249 0.0000  0.0000  ?       ?       13.199  1.1703  ?       ?      36.010  1.6249 ?              ?         
1 1 1 -10 24  4  o 16.857  1.2075 0.0000  0.0000  ?       ?       2.8728  0.4071  ?       ?      16.857  1.2075 ?              ?         
1 1 1 -10 24  5  o 17.777  1.1486 0.0000  0.0000  ?       ?       3.1936  0.4084  ?       ?      17.777  1.1486 ?              ?         
1 1 1 -10 24  6  o 12.309  1.3837 0.0000  0.0000  ?       ?       1.5387  0.3406  ?       ?      12.309  1.3837 ?              ?         
1 1 1 -10 24  7  o 31.577  1.6686 10.401  1.0087  10.851  1.7023  10.157  1.2521  31.875  2.6703 31.279  2.0016 0.5963821      3.337186  
1 1 1 -10 24  8  o 18.734  2.1304 4.7205  0.7166  1.1037  1.0803  7.5628  0.9577  10.394  3.8765 27.075  1.7685 -16.68145      4.260832  
1 1 1 -10 24  9  o 23.826  0.9107 5.5788  0.4226  6.7378  0.7016  4.9188  0.5294  25.667  1.3667 21.985  1.2040 3.681749       1.821389  
1 1 1 -10 24  10 o 36.036  1.6849 0.0000  0.0000  ?       ?       13.519  1.2143  ?       ?      36.036  1.6849 ?              ?         
1 1 1 -10 24  11 o 25.256  1.3103 0.0000  0.0000  ?       ?       6.5555  0.6618  ?       ?      25.256  1.3103 ?              ?         
1 1 1 -10 24  12 o 31.822  1.5981 11.533  0.9193  9.5362  1.5990  12.518  1.1236  29.040  2.7532 34.603  1.6235 -5.563410      3.196214  
1 1 1 -10 24  13 o 25.049  1.3665 0.0000  0.0000  ?       ?       6.5625  0.6846  ?       ?      25.049  1.3665 ?              ?         
1 1 1 -10 24  14 o 16.591  1.3384 0.0000  0.0000  ?       ?       2.8968  0.4441  ?       ?      16.591  1.3384 ?              ?         
1 1 1 -10 24  15 o 15.107  1.4534 1.5597  0.3207  1.1803  0.3406  4.5180  0.9512  10.488  1.6239 19.726  2.4110 -9.238549      2.906854  
1 1 1 -10 24  16 o 8.7532  1.2689 0.8694  0.2234  1.3678  0.3277  0.4369  0.3053  11.304  1.4496 6.2025  2.0830 5.101328       2.537808  
1 1 1 -10 24  17 o 4.3862  1.8565 0.0790  0.2815  0.0790  0.2815  ?       ?       4.3862  1.8565 ?       ?      ?              ?         
1 1 1 -10 24  18 o 14.388  1.8558 1.4949  0.3600  4.9730  1.1868  1.1424  0.3778  18.942  3.1326 9.8329  1.9907 9.109396       3.711648  
1 1 1 -10 24  20 o 12.502  1.0372 1.7401  0.2577  1.7549  0.3477  1.7220  0.3840  12.637  1.3756 12.367  1.5526 0.2704268      2.074317  
1 1 1 -10 25  1  o 20.664  0.8699 4.2983  0.3560  4.4864  0.5475  4.1605  0.4686  21.039  1.3012 20.289  1.1548 0.7497578      1.739704  
1 1 1 -10 25  2  o 31.249  1.0588 9.9445  0.6610  9.7940  0.9525  10.084  0.9182  31.007  1.5360 31.492  1.4578 -0.4850426     2.117618  
1 1 1 -10 25  3  o 22.704  1.2063 0.0000  0.0000  ?       ?       5.2183  0.5477  ?       ?      22.704  1.2063 ?              ?         
1 1 1 -10 25  4  o 25.575  1.6006 7.1049  0.7823  5.7508  1.2223  8.0445  1.0182  23.226  2.6313 27.924  1.8231 -4.697472      3.201145  
1 1 1 -10 25  5  o 15.558  2.0024 3.3628  0.5133  1.3441  0.9698  4.1485  0.6050  10.971  3.7126 20.145  1.5016 -9.174359      4.004748  
1 1 1 -10 25  6  o 36.753  1.6802 0.0000  0.0000  ?       ?       13.934  1.2350  ?       ?      36.753  1.6802 ?              ?         
1 1 1 -10 25  7  o 22.994  1.2909 5.4009  0.5937  5.4009  0.5937  ?       ?       22.994  1.2909 ?       ?      ?              ?         
1 1 1 -10 25  8  o 12.868  1.2798 1.6965  0.3294  1.6965  0.3294  ?       ?       12.868  1.2798 ?       ?      ?              ?         
1 1 1 -10 25  9  o 16.879  1.2206 0.0000  0.0000  ?       ?       2.9177  0.4120  ?       ?      16.879  1.2206 ?              ?         
1 1 1 -10 25  10 o 25.756  1.3086 0.0000  0.0000  ?       ?       6.8275  0.6741  ?       ?      25.756  1.3086 ?              ?         
1 1 1 -10 25  11 o 14.444  0.9667 2.0201  0.2680  3.0600  0.4485  1.4425  0.3343  17.153  1.3075 11.734  1.4243 5.418140       1.933473  
1 1 1 -10 25  12 o 19.458  1.2866 4.2044  0.4833  4.5019  0.6252  3.7628  0.7618  20.575  1.5193 18.341  2.0767 2.233707       2.573109  
1 1 1 -10 25  14 o 11.185  2.9813 0.0000  0.0000  ?       ?       1.6692  0.6792  ?       ?      11.185  2.9813 ?              ?         
1 1 1 -10 25  15 o 3.6887  1.7000 0.0000  0.0000  ?       ?       -0.1631 0.2919  ?       ?      3.6887  1.7000 ?              ?         
1 1 1 -10 25  16 o 19.643  1.8049 4.2663  0.5407  5.7362  1.3175  3.9686  0.5930  20.221  3.2576 19.065  1.5551 1.156038       3.609801  
1 1 1 -10 25  17 o 5.9333  2.0513 0.4143  0.2966  0.4143  0.2966  ?       ?       5.9333  2.0513 ?       ?      ?              ?         
1 1 1 -10 25  18 o 5.7461  2.0427 0.3792  0.2959  0.3792  0.2959  ?       ?       5.7461  2.0427 ?       ?      ?              ?         
1 1 1 -10 25  19 o 8.5885  1.8299 0.8884  0.3050  0.8884  0.3050  ?       ?       8.5885  1.8299 ?       ?      ?              ?         
1 1 1 -10 26  1  o 19.664  2.0847 4.9278  0.6599  2.7592  1.1658  5.9500  0.8004  15.263  3.8235 24.065  1.6630 -8.801407      4.169476  
1 1 1 -10 26  2  f 8.8916  1.2855 0.9215  0.2186  1.1953  0.2812  0.5032  0.3476  10.837  1.2976 6.9465  2.2196 3.890224       2.571060  
1 1 1 -10 26  3  o 23.509  1.2200 0.0000  0.0000  ?       ?       5.6233  0.5736  ?       ?      23.509  1.2200 ?              ?         
1 1 1 -10 26  4  o 9.1545  1.1060 0.8324  0.1919  0.5599  0.2452  1.2635  0.3083  7.2062  1.7220 11.103  1.3885 -3.896503      2.212055  
1 1 1 -10 26  5  f 11.371  1.4268 0.0000  0.0000  ?       ?       1.3312  0.3245  ?       ?      11.371  1.4268 ?              ?         
1 1 1 -10 26  6  o 11.865  1.3122 1.4463  0.3114  1.4463  0.3114  ?       ?       11.865  1.3122 ?       ?      ?              ?         
1 1 1 -10 26  7  o 5.9171  1.8793 0.3685  0.2495  0.3685  0.2495  ?       ?       5.9171  1.8793 ?       ?      ?              ?         
1 1 1 -10 26  9  o 30.255  1.4565 0.0000  0.0000  ?       ?       9.6236  0.8813  ?       ?      30.255  1.4565 ?              ?         
1 1 1 -10 26  10 o 22.802  1.2582 5.6800  0.5699  6.0945  0.7851  5.2183  0.8286  23.816  1.6482 21.789  1.9013 2.026705       2.516306  
1 1 1 -10 26  11 o 5.4443  2.0407 0.2790  0.3001  0.2790  0.3001  ?       ?       5.4443  2.0407 ?       ?      ?              ?         
1 1 1 -10 26  12 o 10.131  1.6098 0.0000  0.0000  ?       ?       1.1090  0.3262  ?       ?      10.131  1.6098 ?              ?         
1 1 1 -10 26  13 o 3.0099  1.4837 0.0000  0.0000  ?       ?       -0.6311 0.3227  ?       ?      3.0099  1.4837 ?              ?         
1 1 1 -10 26  14 f 4.1168  1.4853 -0.8307 0.3516  -2.1380 1.0900  -0.6789 0.3714  4.9780  2.5006 3.2556  1.6034 1.722432       2.970523  
1 1 1 -10 26  15 o 11.365  1.5364 0.0000  0.0000  ?       ?       1.4114  0.3492  ?       ?      11.365  1.5364 ?              ?         
1 1 1 -10 26  16 o 4.9238  2.0539 0.0000  0.0000  ?       ?       0.1698  0.3365  ?       ?      4.9238  2.0539 ?              ?         
1 1 1 -10 26  17 o 11.470  1.6121 0.0000  0.0000  ?       ?       1.4990  0.3698  ?       ?      11.470  1.6121 ?              ?         
1 1 1 -10 27  1  o 21.456  0.8730 4.7047  0.3719  4.7260  0.5609  4.6879  0.4969  21.472  1.3060 21.441  1.1588 0.3067017E-01  1.745980  
1 1 1 -10 27  2  o 10.820  1.2760 1.2005  0.2761  1.2005  0.2761  ?       ?       10.820  1.2760 ?       ?      ?              ?         
1 1 1 -10 27  4  f 19.308  1.1626 0.0000  0.0000  ?       ?       3.8098  0.4490  ?       ?      19.308  1.1626 ?              ?         
1 1 1 -10 27  5  o 37.441  1.7117 0.0000  0.0000  ?       ?       14.732  1.2817  ?       ?      37.441  1.7117 ?              ?         
1 1 1 -10 27  7  o 13.270  1.2210 1.5379  0.2678  1.2997  0.2958  2.6221  0.6311  11.153  1.3260 15.387  2.0506 -4.234413      2.441978  
1 1 1 -10 27  8  o 6.2616  2.0772 0.0000  0.0000  ?       ?       0.4376  0.3036  ?       ?      6.2616  2.0772 ?              ?         
1 1 1 -10 27  10 o 20.441  0.9175 4.2205  0.3642  5.1606  0.6102  3.7004  0.4539  22.067  1.3827 18.814  1.2064 3.253967       1.834968  
1 1 1 -10 27  11 o 13.060  2.0182 2.7831  0.4732  1.2231  1.0916  3.1440  0.5251  9.0518  3.7318 17.068  1.5381 -8.016187      4.036405  
1 1 1 -10 27  12 o 16.628  0.9076 2.9026  0.3000  3.1950  0.4562  2.6799  0.3982  17.334  1.3159 15.921  1.2505 1.412767       1.815264  
1 1 1 -10 27  14 o 5.7899  1.3332 0.2831  0.2140  -0.0917 0.2866  0.7557  0.3218  3.7728  1.7180 7.8069  2.0391 -4.034019      2.666380  
1 1 1 -10 27  15 o 6.5604  1.1828 0.3304  0.2256  -0.3539 0.3083  1.1189  0.3309  3.3111  1.5922 9.8096  1.7495 -6.498481      2.365540  
1 1 1 -10 27  16 o 5.7162  1.5843 0.3665  0.2830  0.5297  0.3270  -0.1209 0.5650  6.4503  2.1558 4.9821  2.3222 1.468145       3.168639  
1 1 1 -10 28  1  o 13.994  0.8277 2.0061  0.2315  2.0191  0.3215  1.9922  0.3334  14.048  1.1445 13.939  1.1960 0.1083612      1.655350  
1 1 1 -10 28  2  o 2.6702  1.2905 -0.3185 0.2095  -0.3185 0.2095  ?       ?       2.6702  1.2905 ?       ?      ?              ?         
1 1 1 -10 28  3  o 18.722  0.8759 3.5092  0.3201  4.2105  0.5275  3.1005  0.4026  20.112  1.3113 17.332  1.1616 2.780094       1.751787  
1 1 1 -10 28  4  o 24.145  1.2215 6.2262  0.5800  6.0025  0.7500  6.5592  0.9149  23.751  1.5788 24.539  1.8642 -0.7875938     2.442933  
1 1 1 -10 28  5  o 13.941  0.8572 2.0280  0.2378  2.0627  0.3229  1.9869  0.3517  14.102  1.1449 13.780  1.2759 0.3214083      1.714314  
1 1 1 -10 28  6  o 16.602  0.8936 2.8685  0.2958  3.1919  0.4320  2.5830  0.4060  17.496  1.2346 15.708  1.2922 1.787599       1.787192  
1 1 1 -10 28  7  o 7.0752  1.7344 0.5623  0.2439  0.5623  0.2439  ?       ?       7.0752  1.7344 ?       ?      ?              ?         
1 1 1 -10 28  9  o 7.0919  2.1079 0.3806  0.3307  0.9472  1.0738  0.3212  0.3476  8.4735  3.6076 5.7102  2.1812 2.763304       4.215779  
1 1 1 -10 28  10 o 26.303  1.3417 0.0000  0.0000  ?       ?       7.3771  0.7058  ?       ?      26.303  1.3417 ?              ?         
1 1 1 -10 28  11 o 24.799  1.3178 0.0000  0.0000  ?       ?       6.5596  0.6536  ?       ?      24.799  1.3178 ?              ?         
1 1 1 -10 28  12 o 4.1090  1.1940 -0.1458 0.2066  0.3425  0.2742  -0.7864 0.3141  5.5051  1.9654 2.7129  1.3564 2.792242       2.388062  
1 1 1 -10 28  13 o 3.8302  1.9033 0.0000  0.0000  ?       ?       -1.0674 0.5639  ?       ?      3.8302  1.9033 ?              ?         
1 1 1 -10 28  14 o 11.494  1.5921 1.7484  0.3165  1.8403  0.3735  1.5143  0.5961  12.877  1.4504 10.111  2.8346 2.765802       3.184109  
1 1 1 -10 29  1  o 9.9539  1.5748 0.0000  0.0000  ?       ?       1.0617  0.3135  ?       ?      9.9539  1.5748 ?              ?         
1 1 1 -10 29  3  o 11.214  1.1825 1.3045  0.2652  1.3045  0.2652  ?       ?       11.214  1.1825 ?       ?      ?              ?         
1 1 1 -10 29  4  o 6.2249  1.3619 0.4393  0.1855  0.4718  0.2334  0.3837  0.3056  6.4736  1.7577 5.9763  2.0807 0.4973388      2.723756  
1 1 1 -10 29  5  o 18.821  3.6229 5.0674  1.3151  5.0674  1.3151  ?       ?       18.821  3.6229 ?       ?      ?              ?         
1 1 1 -10 29  6  o 5.9888  1.9401 0.0333  0.3662  0.2953  1.0004  -0.0072 0.3935  7.2331  3.2636 4.7445  2.0989 2.488592       3.880229  
1 1 1 -10 29  7  o 7.1014  1.3095 0.6179  0.2003  0.8188  0.2604  0.3267  0.3136  8.5758  1.5774 5.6270  2.0906 2.948775       2.618949  
1 1 1 -10 29  8  o 22.744  1.2514 0.0000  0.0000  ?       ?       5.4775  0.5692  ?       ?      22.744  1.2514 ?              ?         
1 1 1 -10 29  9  o 14.439  1.2680 0.0000  0.0000  ?       ?       2.2152  0.3662  ?       ?      14.439  1.2680 ?              ?         
1 1 1 -10 29  10 o 23.280  1.3024 0.0000  0.0000  ?       ?       5.8555  0.6064  ?       ?      23.280  1.3024 ?              ?         
1 1 1 -10 29  11 f 2.8041  1.3933 -0.6529 0.3018  -0.6529 0.3018  ?       ?       2.8041  1.3933 ?       ?      ?              ?         
1 1 1 -10 29  12 o 9.6202  1.2077 1.3097  0.3323  2.5486  0.4231  -0.6839 0.5367  15.208  1.3910 4.0327  1.9747 11.17510       2.415422  
1 1 1 -10 30  1  f 24.212  1.3903 6.2344  0.6732  6.2344  0.6732  ?       ?       24.212  1.3903 ?       ?      ?              ?         
1 1 1 -10 30  2  o 4.5090  1.5974 -0.7874 0.3976  -1.4256 1.0367  -0.6773 0.4306  5.3808  2.6542 3.6371  1.7781 1.743648       3.194726  
1 1 1 -10 30  3  o 3.6672  1.6175 -0.0276 0.2313  -0.0276 0.2313  ?       ?       3.6672  1.6175 ?       ?      ?              ?         
1 1 1 -10 30  5  o 14.443  1.2365 0.0000  0.0000  ?       ?       2.2057  0.3572  ?       ?      14.443  1.2365 ?              ?         
1 1 1 -10 30  6  o 9.2182  1.1640 0.9633  0.2028  1.0149  0.2613  0.8851  0.3218  9.7437  1.3407 8.6926  1.9031 1.051095       2.327924  
1 1 1 -10 30  7  o 23.902  1.3041 0.0000  0.0000  ?       ?       6.1214  0.6234  ?       ?      23.902  1.3041 ?              ?         
1 1 1 -10 30  8  o 9.6349  1.2196 1.1046  0.2217  1.6759  0.3189  0.5702  0.3084  12.484  1.2774 6.7854  2.0779 5.698937       2.439138  
1 1 1 -10 30  9  o 20.567  1.2525 4.8860  0.5087  5.3417  0.6954  4.3615  0.7460  21.862  1.5904 19.273  1.9355 2.589447       2.505056  
1 1 1 -10 30  10 o 5.9544  1.6024 0.1671  0.2526  -0.0878 0.2900  0.9665  0.5137  3.7806  1.7234 8.1282  2.7020 -4.347604      3.204818  
1 1 1 -10 31  1  o 11.135  1.3625 0.0000  0.0000  ?       ?       1.3267  0.3034  ?       ?      11.135  1.3625 ?              ?         
1 1 1 -10 31  2  o 6.9322  1.7067 0.5528  0.2354  0.5528  0.2354  ?       ?       6.9322  1.7067 ?       ?      ?              ?         
1 1 1 -10 31  3  o 2.5995  1.3080 0.0000  0.0000  ?       ?       -0.8446 0.3048  ?       ?      2.5995  1.3080 ?              ?         
1 1 1 -10 31  4  o 5.0827  1.9852 0.0000  0.0000  ?       ?       0.2464  0.2919  ?       ?      5.0827  1.9852 ?              ?         
1 1 1 -10 31  6  o 17.106  1.1508 3.3208  0.3806  3.6249  0.4981  2.8939  0.5901  18.330  1.3587 15.881  1.8578 2.449012       2.301657  
1 1 1 -10 31  7  o 15.964  1.2242 3.0519  0.3709  3.5870  0.4923  2.3494  0.5641  18.061  1.3629 13.866  2.0341 4.194815       2.448445  
1 1 1 -10 31  8  o 6.7650  1.6486 0.4799  0.2228  0.3815  0.2468  0.9141  0.5186  5.6475  1.8729 7.8824  2.7136 -2.234874      3.297189  
1 1 1 -10 32  1  o 7.8883  2.0303 0.0000  0.0000  ?       ?       0.7633  0.3221  ?       ?      7.8883  2.0303 ?              ?         
1 1 1 -10 32  2  o 11.618  1.2645 1.5373  0.2556  1.5377  0.3034  1.5361  0.4744  12.011  1.2628 11.225  2.1912 0.7855692      2.529056  
1 1 1 -10 32  3  o 6.1688  1.3573 -0.0563 0.2171  -0.4359 0.2473  1.2223  0.4538  2.6988  1.3272 9.6389  2.3680 -6.940154      2.714576  
1 1 1 -10 32  4  o 7.6899  1.5862 0.6654  0.2175  0.5792  0.2419  1.0303  0.4977  6.9466  1.7424 8.4332  2.6511 -1.486641      3.172473  
1 1 1 -10 32  5  o 12.123  1.4496 1.9805  0.3103  2.5664  0.4023  1.1198  0.4876  15.343  1.3112 8.9042  2.5858 6.438423       2.899241  
1 1 1 -10 33  1  o 13.545  1.4621 2.2781  0.3503  3.8072  0.5222  1.0270  0.4724  18.565  1.4065 8.5250  2.5637 10.04004       2.924142  
1 1 1 -9  -28 5  o 3.9447  1.1844 -0.1586 0.2103  -0.9044 0.3431  0.2901  0.2662  2.7493  1.3834 5.1400  1.9227 -2.390705      2.368718  
1 1 1 -9  -28 6  o 13.740  1.0188 2.0966  0.2791  1.9581  0.3991  2.2291  0.3904  13.230  1.5084 14.249  1.3699 -1.019133      2.037607  
1 1 1 -9  -28 7  o 3.0275  1.4911 0.0000  0.0000  ?       ?       -0.5684 0.3221  ?       ?      3.0275  1.4911 ?              ?         
1 1 1 -9  -28 8  o 3.5130  1.1680 -0.3651 0.2337  -0.9722 0.3763  0.0162  0.2982  2.8852  1.4518 4.1409  1.8301 -1.255733      2.336009  
1 1 1 -9  -28 9  o 6.3360  1.4822 0.4566  0.2451  0.8270  0.3575  0.1280  0.3368  7.9799  2.1792 4.6921  2.0097 3.287739       2.964373  
1 1 1 -9  -28 10 o 9.0873  1.3681 0.9962  0.2791  0.2850  0.3760  1.8685  0.4165  5.3800  2.1995 12.795  1.6275 -7.414559      2.736170  
1 1 1 -9  -28 11 o 11.309  1.2627 1.4597  0.2779  1.6644  0.4576  1.3401  0.3497  11.769  1.9442 10.848  1.6119 0.9203157      2.525495  
1 1 1 -9  -28 12 f 6.0410  1.5958 0.4337  0.2578  0.5681  0.3994  0.3378  0.3375  6.5726  2.3694 5.5095  2.1382 1.063069       3.191541  
1 1 1 -9  -28 13 o 4.9187  1.4904 0.1471  0.2655  0.0265  0.4019  0.2404  0.3535  4.6712  2.0896 5.1661  2.1258 -0.4948659     2.980864  
1 1 1 -9  -28 14 o 3.2088  1.6038 -0.9560 0.4300  -0.9560 0.4300  ?       ?       3.2088  1.6038 ?       ?      ?              ?         
1 1 1 -9  -28 15 o 14.455  1.2573 2.3316  0.3544  3.1884  0.5651  1.7757  0.4551  16.644  1.6975 12.266  1.8552 4.378320       2.514624  
1 1 1 -9  -28 16 o 4.7543  1.4446 -0.1545 0.2945  -0.8057 0.4179  0.4878  0.4150  3.2948  1.6374 6.2137  2.3804 -2.918894      2.889188  
1 1 1 -9  -27 1  o 9.1211  1.2715 0.9018  0.2320  0.9018  0.2320  ?       ?       9.1211  1.2715 ?       ?      ?              ?         
1 1 1 -9  -27 2  f 10.400  0.8906 1.1791  0.1835  1.3464  0.2589  1.0101  0.2601  11.210  1.1547 9.5896  1.3563 1.620889       1.781228  
1 1 1 -9  -27 3  o 2.7339  1.3202 -0.2901 0.2175  -0.2901 0.2175  ?       ?       2.7339  1.3202 ?       ?      ?              ?         
1 1 1 -9  -27 4  o 7.3427  1.7051 0.0000  0.0000  ?       ?       0.6235  0.2458  ?       ?      7.3427  1.7051 ?              ?         
1 1 1 -9  -27 5  o 6.2163  1.2725 0.4448  0.1680  0.3525  0.2240  0.5634  0.2539  5.5366  1.7829 6.8960  1.8160 -1.359320      2.544948  
1 1 1 -9  -27 6  o 4.5310  1.1668 0.1498  0.1590  0.3858  0.2228  -0.0952 0.2270  5.7249  1.7688 3.3372  1.5222 2.387701       2.333563  
1 1 1 -9  -27 7  o 3.4152  1.7317 0.0000  0.0000  ?       ?       -1.7459 0.5999  ?       ?      3.4152  1.7317 ?              ?         
1 1 1 -9  -27 8  o 3.7772  1.6729 0.0000  0.0000  ?       ?       -0.0193 0.2510  ?       ?      3.7772  1.6729 ?              ?         
1 1 1 -9  -27 9  o 7.0432  1.2656 0.5965  0.1786  0.6559  0.2321  0.5102  0.2797  7.5825  1.5819 6.5040  1.9761 1.078553       2.531290  
1 1 1 -9  -27 10 f 3.2419  1.0712 -0.2051 0.1774  -0.0610 0.2296  -0.4186 0.2794  3.4868  1.5688 2.9970  1.4589 0.4897645      2.142344  
1 1 1 -9  -27 11 o 5.0586  1.9202 0.0000  0.0000  ?       ?       0.2562  0.2680  ?       ?      5.0586  1.9202 ?              ?         
1 1 1 -9  -27 12 o 3.9674  1.7519 0.0000  0.0000  ?       ?       -0.0058 0.2724  ?       ?      3.9674  1.7519 ?              ?         
1 1 1 -9  -27 15 o 11.019  1.4084 1.4419  0.3027  1.2763  0.4218  1.6176  0.4345  10.182  2.1391 11.856  1.8325 -1.673800      2.816726  
1 1 1 -9  -27 16 o 3.7072  1.7874 -0.4566 0.3948  -0.4566 0.3948  ?       ?       3.7072  1.7874 ?       ?      ?              ?         
1 1 1 -9  -27 17 o 9.7119  1.3855 0.9290  0.3215  2.4833  0.5290  0.0184  0.4049  14.695  1.7999 4.7285  2.1068 9.966694       2.770970  
1 1 1 -9  -27 18 o 7.5789  1.2693 0.4862  0.3163  -0.8431 0.4683  1.6015  0.4290  3.5179  1.7462 11.640  1.8427 -8.121902      2.538652  
1 1 1 -9  -27 19 o 6.3126  1.7592 0.4969  0.3292  0.3821  0.5269  0.5704  0.4217  6.0302  2.5454 6.5949  2.4291 -0.5646458     3.518469  
1 1 1 -9  -27 20 o 5.8887  1.7216 0.3168  0.3424  0.0341  0.4635  0.6564  0.5080  4.9165  2.2197 6.8610  2.6321 -1.944501      3.443153  
1 1 1 -9  -26 1  o 11.790  1.0586 1.4651  0.2496  1.4651  0.2496  ?       ?       11.790  1.0586 ?       ?      ?              ?         
1 1 1 -9  -26 2  f 6.1884  1.6789 0.0000  0.0000  ?       ?       0.4433  0.2131  ?       ?      6.1884  1.6789 ?              ?         
1 1 1 -9  -26 3  o 2.5461  1.2451 -0.3673 0.2115  -0.3673 0.2115  ?       ?       2.5461  1.2451 ?       ?      ?              ?         
1 1 1 -9  -26 6  o 4.3334  1.7295 0.0000  0.0000  ?       ?       0.1390  0.2255  ?       ?      4.3334  1.7295 ?              ?         
1 1 1 -9  -26 7  o 11.917  1.1466 0.0000  0.0000  ?       ?       1.4886  0.2733  ?       ?      11.917  1.1466 ?              ?         
1 1 1 -9  -26 8  o 4.0433  1.6497 0.0968  0.2111  0.0968  0.2111  ?       ?       4.0433  1.6497 ?       ?      ?              ?         
1 1 1 -9  -26 9  o 5.2085  0.9647 0.1432  0.1635  0.6791  0.2192  -0.5288 0.2454  7.8504  1.4505 2.5667  1.2721 5.283716       1.929333  
1 1 1 -9  -26 10 o 6.0232  1.2950 0.3959  0.1679  0.3121  0.2149  0.5273  0.2692  5.3260  1.7477 6.7204  1.9115 -1.394374      2.590000  
1 1 1 -9  -26 11 o 11.088  1.2698 0.0000  0.0000  ?       ?       1.3004  0.2816  ?       ?      11.088  1.2698 ?              ?         
1 1 1 -9  -26 12 o 3.0886  1.0162 -0.3231 0.1723  0.0159  0.2272  -0.7819 0.2644  3.7907  1.6378 2.3866  1.2035 1.404132       2.032423  
1 1 1 -9  -26 15 o 4.5311  1.2062 0.0119  0.1679  -0.2304 0.2090  0.4535  0.2821  2.8295  1.3485 6.2327  2.0003 -3.403264      2.412423  
1 1 1 -9  -26 17 f 6.0718  1.3418 0.4191  0.1790  0.3601  0.2334  0.5032  0.2788  5.6283  1.8207 6.5153  1.9715 -0.8869638     2.683617  
1 1 1 -9  -26 18 o 4.5029  1.8966 0.0000  0.0000  ?       ?       0.1104  0.2915  ?       ?      4.5029  1.8966 ?              ?         
1 1 1 -9  -26 21 o 6.5968  2.5612 0.5797  0.4843  0.5797  0.4843  ?       ?       6.5968  2.5612 ?       ?      ?              ?         
1 1 1 -9  -26 22 o 8.3254  1.6976 0.8598  0.3733  0.0797  0.5118  1.7467  0.5457  5.2122  2.3440 11.439  2.4561 -6.226429      3.395105  
1 1 1 -9  -25 1  o 12.511  0.7583 1.5531  0.1851  1.2379  0.2340  2.0798  0.3025  10.896  1.0740 14.125  1.0709 -3.228963      1.516647  
1 1 1 -9  -25 2  o 3.2964  1.4725 -0.0543 0.1990  -0.0543 0.1990  ?       ?       3.2964  1.4725 ?       ?      ?              ?         
1 1 1 -9  -25 3  o 8.2359  1.3299 0.0000  0.0000  ?       ?       0.7186  0.2191  ?       ?      8.2359  1.3299 ?              ?         
1 1 1 -9  -25 4  o 12.315  1.3862 1.6144  0.3414  1.6144  0.3414  ?       ?       12.315  1.3862 ?       ?      ?              ?         
1 1 1 -9  -25 5  o 6.8448  1.4635 0.0000  0.0000  ?       ?       0.5181  0.1945  ?       ?      6.8448  1.4635 ?              ?         
1 1 1 -9  -25 6  o 8.0974  1.0079 0.7229  0.1558  0.9156  0.2186  0.5239  0.2221  9.3689  1.1664 6.8259  1.6441 2.543019       2.015836  
1 1 1 -9  -25 10 f 2.4853  1.2223 -0.4028 0.2098  -0.4028 0.2098  ?       ?       2.4853  1.2223 ?       ?      ?              ?         
1 1 1 -9  -25 11 o 4.8340  1.7184 0.2312  0.2094  0.2312  0.2094  ?       ?       4.8340  1.7184 ?       ?      ?              ?         
1 1 1 -9  -25 12 o 3.9451  1.7024 0.0000  0.0000  ?       ?       0.0144  0.2450  ?       ?      3.9451  1.7024 ?              ?         
1 1 1 -9  -25 13 o 9.1099  1.6350 0.0000  0.0000  ?       ?       0.9205  0.2871  ?       ?      9.1099  1.6350 ?              ?         
1 1 1 -9  -25 14 o 5.1847  1.8635 0.2735  0.2469  0.2735  0.2469  ?       ?       5.1847  1.8635 ?       ?      ?              ?         
1 1 1 -9  -25 15 o 7.9527  1.4502 0.7314  0.2057  0.7364  0.2304  0.7117  0.4569  8.3183  1.3850 7.5870  2.5483 0.7313595      2.900320  
1 1 1 -9  -25 16 o 9.8368  1.2374 0.7067  0.2129  0.3194  0.2386  2.2146  0.4709  5.4300  1.8417 14.244  1.6531 -8.813601      2.474794  
1 1 1 -9  -25 17 o 10.886  1.3857 0.0000  0.0000  ?       ?       1.2639  0.3017  ?       ?      10.886  1.3857 ?              ?         
1 1 1 -9  -25 18 o 6.3060  1.2957 0.4760  0.1788  0.5745  0.2271  0.3153  0.2901  7.1192  1.6291 5.4929  2.0154 1.626280       2.591484  
1 1 1 -9  -25 19 o 4.3914  1.8514 0.0000  0.0000  ?       ?       0.0873  0.2782  ?       ?      4.3914  1.8514 ?              ?         
1 1 1 -9  -25 21 o 3.7815  1.0540 -0.0308 0.1610  0.2695  0.1901  -0.7921 0.3027  4.9328  1.6437 2.6302  1.3197 2.302565       2.107967  
1 1 1 -9  -25 22 o 10.446  1.5086 0.0000  0.0000  ?       ?       1.1987  0.3152  ?       ?      10.446  1.5086 ?              ?         
1 1 1 -9  -25 23 o 3.0437  1.0239 -0.2018 0.1607  -0.1148 0.1883  -0.4346 0.3079  2.9402  1.3590 3.1471  1.5318 -0.2068572     2.047718  
1 1 1 -9  -25 24 o 6.1930  2.0139 0.0000  0.0000  ?       ?       0.4750  0.2854  ?       ?      6.1930  2.0139 ?              ?         
1 1 1 -9  -24 1  o 6.4741  1.2260 0.4707  0.1607  0.5017  0.2457  0.4474  0.2124  6.6386  1.8041 6.3096  1.6606 0.3290067      2.452002  
1 1 1 -9  -24 2  o 13.554  0.9003 1.8903  0.2383  1.3917  0.3185  2.5244  0.3592  11.499  1.3849 15.608  1.1506 -4.109110      1.800545  
1 1 1 -9  -24 3  o 9.4996  1.1000 1.0295  0.1913  0.5860  0.2751  1.4450  0.2662  7.1810  1.8898 11.818  1.1264 -4.637235      2.200009  
1 1 1 -9  -24 4  o 2.7513  0.9411 -0.3112 0.1541  -0.4288 0.2553  -0.2438 0.1933  2.8309  1.3809 2.6717  1.2789 0.1591468      1.882178  
1 1 1 -9  -24 5  o 10.387  1.2424 0.0000  0.0000  ?       ?       1.1271  0.2581  ?       ?      10.387  1.2424 ?              ?         
1 1 1 -9  -24 6  o 12.528  1.3347 1.6458  0.3344  1.6458  0.3344  ?       ?       12.528  1.3347 ?       ?      ?              ?         
1 1 1 -9  -24 7  o 7.1049  1.2409 0.5752  0.1780  0.4342  0.2620  0.6960  0.2425  6.2406  1.9157 7.9692  1.5777 -1.728651      2.481777  
1 1 1 -9  -24 8  o 10.359  0.9939 1.0969  0.2030  1.3506  0.3197  0.9254  0.2629  11.333  1.4106 9.3842  1.4005 1.948695       1.987775  
1 1 1 -9  -24 9  o 9.5187  1.2050 0.9919  0.2178  0.5881  0.2956  1.4716  0.3221  7.1856  1.9901 11.852  1.3591 -4.666382      2.409902  
1 1 1 -9  -24 10 o 4.9490  1.3074 0.1328  0.1898  0.4307  0.2921  -0.0851 0.2498  6.2511  2.0374 3.6469  1.6389 2.604232       2.614757  
1 1 1 -9  -24 11 o 6.3191  1.0361 0.1990  0.2142  -0.7009 0.3108  1.0141  0.2958  2.8542  1.4175 9.7839  1.5115 -6.929716      2.072214  
1 1 1 -9  -24 12 o 3.5300  1.5246 -0.0004 0.1968  -0.0004 0.1968  ?       ?       3.5300  1.5246 ?       ?      ?              ?         
1 1 1 -9  -24 13 o 7.3786  1.6376 0.0000  0.0000  ?       ?       0.6049  0.2353  ?       ?      7.3786  1.6376 ?              ?         
1 1 1 -9  -24 14 o 8.8139  1.3979 0.0000  0.0000  ?       ?       0.8215  0.2464  ?       ?      8.8139  1.3979 ?              ?         
1 1 1 -9  -24 15 o 7.8644  1.0359 0.6660  0.1526  0.6637  0.1903  0.6701  0.2553  7.9862  1.1912 7.7427  1.6951 0.2434955      2.071810  
1 1 1 -9  -24 16 o 6.5546  0.8929 0.4243  0.1637  1.0696  0.2236  -0.3197 0.2401  10.179  1.0985 2.9298  1.4080 7.249542       1.785795  
1 1 1 -9  -24 17 o 8.2341  1.1751 0.7046  0.1935  0.7046  0.1935  ?       ?       8.2341  1.1751 ?       ?      ?              ?         
1 1 1 -9  -24 18 o 11.075  0.7933 1.1932  0.1680  1.0112  0.2042  1.5740  0.2954  9.8876  1.0328 12.263  1.2045 -2.375652      1.586626  
1 1 1 -9  -24 19 o 8.5104  1.0750 0.8070  0.1711  0.8553  0.2174  0.7284  0.2773  9.0315  1.2038 7.9893  1.7813 1.042156       2.149906  
1 1 1 -9  -24 20 o 5.6855  1.1089 0.3869  0.1767  0.6530  0.2074  -0.3184 0.3377  7.7279  1.3929 3.6432  1.7258 4.084704       2.217826  
1 1 1 -9  -24 21 o 5.0368  1.7581 0.2684  0.2183  0.2684  0.2183  ?       ?       5.0368  1.7581 ?       ?      ?              ?         
1 1 1 -9  -24 22 o 3.7924  1.1148 0.0072  0.1600  0.1939  0.1962  -0.3627 0.2762  4.4921  1.6567 3.0926  1.4920 1.399435       2.229557  
1 1 1 -9  -24 23 o 10.131  1.1507 1.0852  0.2332  1.0852  0.2332  ?       ?       10.131  1.1507 ?       ?      ?              ?         
1 1 1 -9  -24 24 o 7.4534  1.1744 0.6204  0.1603  0.5883  0.1922  0.6936  0.2905  7.2888  1.3690 7.6180  1.9086 -0.3291512     2.348823  
1 1 1 -9  -24 25 o 4.1844  1.1709 0.1200  0.1624  0.2676  0.1999  -0.1663 0.2784  4.8830  1.6845 3.4859  1.6269 1.397077       2.341882  
1 1 1 -9  -24 26 o 5.3058  1.2730 0.3201  0.1575  0.2897  0.1997  0.3703  0.2563  5.0326  1.6849 5.5789  1.9086 -0.5463004     2.545906  
1 1 1 -9  -23 3  o 11.012  1.4594 1.2707  0.3214  1.2707  0.3214  ?       ?       11.012  1.4594 ?       ?      ?              ?         
1 1 1 -9  -23 4  o 10.672  0.9805 1.1602  0.2093  1.1602  0.2093  ?       ?       10.672  0.9805 ?       ?      ?              ?         
1 1 1 -9  -23 5  o 5.4623  1.5795 0.3190  0.1823  0.3190  0.1823  ?       ?       5.4623  1.5795 ?       ?      ?              ?         
1 1 1 -9  -23 6  o 6.8863  0.9305 0.5532  0.1486  1.0566  0.2013  -0.0493 0.2202  10.196  0.9871 3.5762  1.5776 6.620241       1.860958  
1 1 1 -9  -23 7  o 10.627  0.9871 1.1473  0.2098  1.1473  0.2098  ?       ?       10.627  0.9871 ?       ?      ?              ?         
1 1 1 -9  -23 8  o 12.746  0.6898 1.6417  0.1742  1.5929  0.2300  1.7075  0.2670  12.535  0.9173 12.956  1.0304 -0.4204483     1.379549  
1 1 1 -9  -23 9  o 18.961  0.6951 3.6406  0.2620  3.5548  0.3500  3.7501  0.3952  18.722  0.9347 19.201  1.0290 -0.4788113     1.390118  
1 1 1 -9  -23 10 o 14.641  1.0037 0.0000  0.0000  ?       ?       2.1788  0.2939  ?       ?      14.641  1.0037 ?              ?         
1 1 1 -9  -23 11 o 14.721  0.8677 2.1936  0.2555  2.1936  0.2555  ?       ?       14.721  0.8677 ?       ?      ?              ?         
1 1 1 -9  -23 12 o 6.3744  1.1059 0.3961  0.1413  0.2424  0.1773  0.6635  0.2338  4.8795  1.5873 7.8693  1.5405 -2.989798      2.211877  
1 1 1 -9  -23 13 o 9.9645  1.3198 0.0000  0.0000  ?       ?       1.0231  0.2630  ?       ?      9.9645  1.3198 ?              ?         
1 1 1 -9  -23 14 o 3.6389  1.0806 0.0350  0.1319  0.0924  0.1600  -0.0864 0.2328  3.7411  1.4682 3.5367  1.5860 0.2044115      2.161244  
1 1 1 -9  -23 15 o 6.4230  1.4580 0.4477  0.1831  0.4477  0.1831  ?       ?       6.4230  1.4580 ?       ?      ?              ?         
1 1 1 -9  -23 16 o 12.198  1.4189 1.7205  0.3193  1.0270  0.4532  2.4042  0.4499  9.3054  2.4146 15.092  1.4907 -5.786071      2.837727  
1 1 1 -9  -23 17 o 13.924  1.1610 2.0544  0.3170  2.1872  0.5058  1.9686  0.4068  14.210  1.7797 13.638  1.4914 0.5719738      2.321986  
1 1 1 -9  -23 18 o 3.9115  1.2262 -0.2558 0.1723  -0.4201 0.1982  0.2531  0.3488  2.3449  1.1576 5.4780  2.1619 -3.133086      2.452320  
1 1 1 -9  -23 19 o 5.3749  1.8945 0.0000  0.0000  ?       ?       0.2944  0.2540  ?       ?      5.3749  1.8945 ?              ?         
1 1 1 -9  -23 21 o 2.5969  1.2902 0.0000  0.0000  ?       ?       -0.5841 0.2585  ?       ?      2.5969  1.2902 ?              ?         
1 1 1 -9  -23 22 o 3.7215  1.6465 0.0000  0.0000  ?       ?       -0.0348 0.2423  ?       ?      3.7215  1.6465 ?              ?         
1 1 1 -9  -23 23 f 6.2896  1.0240 0.3281  0.1605  -0.0473 0.2060  0.9082  0.2561  3.3745  1.5031 9.2047  1.3912 -5.830278      2.048095  
1 1 1 -9  -23 24 o 4.8045  1.7204 0.2362  0.2102  0.2362  0.2102  ?       ?       4.8045  1.7204 ?       ?      ?              ?         
1 1 1 -9  -23 25 o 3.1880  1.0352 -0.1088 0.1501  -0.1127 0.1989  -0.1035 0.2288  3.0492  1.4044 3.3267  1.5213 -0.2775741     2.070480  
1 1 1 -9  -23 26 o 4.5836  1.2311 0.1933  0.1509  0.1760  0.1882  0.2244  0.2526  4.3202  1.6167 4.8471  1.8571 -0.5269351     2.462204  
1 1 1 -9  -23 27 o 5.9427  1.2225 0.3088  0.1554  0.1307  0.1834  0.7619  0.2925  3.9778  1.5684 7.9076  1.8755 -3.929798      2.444922  
1 1 1 -9  -22 1  f 7.8347  1.1372 0.6269  0.1782  0.6269  0.1782  ?       ?       7.8347  1.1372 ?       ?      ?              ?         
1 1 1 -9  -22 3  o 7.2769  1.0857 0.6611  0.1543  0.2456  0.2615  0.8830  0.1911  5.2347  1.9142 9.3190  1.0253 -4.084321      2.171500  
1 1 1 -9  -22 4  o 10.324  0.6907 1.0790  0.1418  1.0591  0.1898  1.1042  0.2132  10.224  0.9285 10.425  1.0228 -0.2008314     1.381364  
1 1 1 -9  -22 5  o 18.186  0.6782 3.3524  0.2463  3.5930  0.3508  3.1186  0.3458  18.836  0.9313 17.536  0.9861 1.300676       1.356346  
1 1 1 -9  -22 6  o 8.7715  0.8795 0.8378  0.1392  1.1812  0.1956  0.4856  0.1981  10.807  0.9051 6.7360  1.5082 4.070894       1.758977  
1 1 1 -9  -22 9  o 17.295  0.6821 2.7774  0.2239  2.2823  0.2695  3.8796  0.4022  15.028  0.8967 19.561  1.0280 -4.532883      1.364120  
1 1 1 -9  -22 10 o 23.981  0.7920 5.8051  0.3775  5.4931  0.5019  6.2116  0.5729  23.258  1.0790 24.703  1.1595 -1.445272      1.583938  
1 1 1 -9  -22 11 o 11.583  0.6923 1.3668  0.1585  1.4163  0.2112  1.3031  0.2399  11.837  0.8921 11.329  1.0588 0.5076532      1.384527  
1 1 1 -9  -22 12 o 7.7026  1.5096 0.0000  0.0000  ?       ?       0.6317  0.2243  ?       ?      7.7026  1.5096 ?              ?         
1 1 1 -9  -22 13 o 15.301  0.6714 2.3524  0.2032  2.8856  0.3017  1.9092  0.2750  16.887  0.8932 13.715  1.0027 3.172158       1.342861  
1 1 1 -9  -22 14 o 9.3146  0.9816 0.8807  0.1829  0.8807  0.1829  ?       ?       9.3146  0.9816 ?       ?      ?              ?         
1 1 1 -9  -22 15 o 9.9965  0.7539 1.0248  0.1480  1.0586  0.1937  0.9774  0.2293  10.215  0.9480 9.7782  1.1725 0.4366570      1.507803  
1 1 1 -9  -22 16 o 6.5908  1.3538 0.4626  0.1723  0.4626  0.1723  ?       ?       6.5908  1.3538 ?       ?      ?              ?         
1 1 1 -9  -22 17 o 12.672  1.0337 0.0000  0.0000  ?       ?       1.6349  0.2620  ?       ?      12.672  1.0337 ?              ?         
1 1 1 -9  -22 18 o 3.4398  1.0247 0.0066  0.1270  0.1062  0.1566  -0.1854 0.2174  3.7972  1.4600 3.0823  1.4381 0.7148957      2.049330  
1 1 1 -9  -22 19 o 8.9475  0.9458 0.9241  0.1500  1.2089  0.1984  0.5446  0.2291  10.882  0.9118 7.0125  1.6574 3.869859       1.891665  
1 1 1 -9  -22 20 o 6.6684  0.8713 0.2521  0.1464  -0.1923 0.1779  1.1859  0.2579  2.6594  1.2563 10.677  1.2075 -8.018072      1.742501  
1 1 1 -9  -22 21 o 4.6889  1.4813 -0.4310 0.3356  0.2856  0.4550  -1.2852 0.4968  5.9976  2.4308 3.3801  1.6938 2.617467       2.962691  
1 1 1 -9  -22 22 o 5.3257  1.5062 -0.0490 0.1797  -0.1579 0.1919  0.7247  0.5113  2.8972  1.3516 7.7543  2.6921 -4.857010      3.012375  
1 1 1 -9  -22 23 o 6.3201  1.0315 0.4660  0.1526  0.7761  0.2029  0.0613  0.2317  8.6120  1.1779 4.0283  1.6936 4.583683       2.062946  
1 1 1 -9  -22 24 o 13.124  0.7725 1.8007  0.2019  1.9085  0.2796  1.6831  0.2920  13.565  1.0305 12.683  1.1510 0.8821344      1.544937  
1 1 1 -9  -22 25 o 6.6220  1.1910 0.4832  0.1510  0.4416  0.1839  0.5691  0.2644  6.2734  1.4866 6.9707  1.8612 -0.6972384     2.381999  
1 1 1 -9  -22 26 o 5.1578  1.1755 0.3024  0.1421  0.3695  0.1816  0.1964  0.2282  5.6990  1.5516 4.6166  1.7661 1.082316       2.350911  
1 1 1 -9  -22 27 o 9.0393  1.8351 0.0000  0.0000  ?       ?       0.9544  0.3202  ?       ?      9.0393  1.8351 ?              ?         
1 1 1 -9  -22 28 o 4.1650  1.5722 0.1663  0.1788  0.1663  0.1788  ?       ?       4.1650  1.5722 ?       ?      ?              ?         
1 1 1 -9  -21 1  o 3.1594  1.3799 -0.0280 0.1647  -0.0280 0.1647  ?       ?       3.1594  1.3799 ?       ?      ?              ?         
1 1 1 -9  -21 2  o 8.5254  1.1124 0.7378  0.1897  0.7378  0.1897  ?       ?       8.5254  1.1124 ?       ?      ?              ?         
1 1 1 -9  -21 3  o 16.896  0.8731 2.8791  0.2951  2.8791  0.2951  ?       ?       16.896  0.8731 ?       ?      ?              ?         
1 1 1 -9  -21 5  o 19.343  0.8039 3.6647  0.2855  3.4876  0.3382  4.1041  0.5327  18.600  0.9090 20.085  1.3261 -1.485691      1.607797  
1 1 1 -9  -21 7  o 2.7024  0.8909 -0.1526 0.1119  -0.1860 0.1402  -0.0939 0.1858  2.2929  1.0955 3.1120  1.4052 -0.8191612     1.781793  
1 1 1 -9  -21 8  o 16.603  0.9639 0.0000  0.0000  ?       ?       2.7811  0.3201  ?       ?      16.603  0.9639 ?              ?         
1 1 1 -9  -21 9  o 18.770  0.9864 3.6084  0.3674  4.0985  0.5181  3.1126  0.5212  20.084  1.2899 17.456  1.4928 2.628267       1.972898  
1 1 1 -9  -21 10 o 17.416  0.9246 3.0143  0.3086  2.8536  0.3805  3.3231  0.5274  16.789  1.1332 18.044  1.4614 -1.255335      1.849268  
1 1 1 -9  -21 11 o 17.089  0.8749 2.8768  0.2875  2.6672  0.3548  3.2772  0.4904  16.238  1.0926 17.940  1.3669 -1.702894      1.749892  
1 1 1 -9  -21 12 o 27.868  1.2407 8.0027  0.6913  8.0436  0.9665  7.9597  0.9891  27.953  1.7288 27.783  1.7801 0.1700459      2.481440  
1 1 1 -9  -21 13 o 18.964  0.6774 3.5810  0.2540  3.3249  0.3307  3.9493  0.3966  18.158  0.9106 19.771  1.0030 -1.613766      1.354718  
1 1 1 -9  -21 14 o 11.151  0.7318 1.2460  0.1579  1.7326  0.2372  0.8588  0.2116  13.103  0.9051 9.1997  1.1501 3.903530       1.463585  
1 1 1 -9  -21 15 o 11.515  0.9844 0.0000  0.0000  ?       ?       1.3415  0.2267  ?       ?      11.515  0.9844 ?              ?         
1 1 1 -9  -21 16 o 10.872  0.6807 1.1639  0.1460  0.9839  0.1889  1.4301  0.2298  9.8590  0.9582 11.885  0.9670 -2.025662      1.361324  
1 1 1 -9  -21 18 o 11.261  0.7092 1.3131  0.1563  1.4500  0.2081  1.1363  0.2366  11.969  0.8694 10.554  1.1208 1.415283       1.418457  
1 1 1 -9  -21 19 o 8.0841  1.3053 0.0000  0.0000  ?       ?       0.6716  0.2110  ?       ?      8.0841  1.3053 ?              ?         
1 1 1 -9  -21 20 o 11.575  0.7182 1.1771  0.1544  0.8302  0.1830  2.0338  0.2875  9.0254  1.0136 14.125  1.0177 -5.099798      1.436308  
1 1 1 -9  -21 21 o 11.951  0.7527 1.4960  0.1760  1.7703  0.2429  1.1928  0.2554  13.167  0.9225 10.735  1.1895 2.432389       1.505325  
1 1 1 -9  -21 22 o 6.8301  1.0053 0.4228  0.1381  0.1822  0.1690  0.9067  0.2397  4.3522  1.5442 9.3079  1.2877 -4.955613      2.010597  
1 1 1 -9  -21 23 o 4.0588  1.6687 0.0000  0.0000  ?       ?       0.0803  0.2177  ?       ?      4.0588  1.6687 ?              ?         
1 1 1 -9  -21 24 o 5.9846  1.7903 0.1463  0.3773  0.5151  0.5746  -0.1334 0.5003  6.9841  2.7690 4.9852  2.2700 1.998921       3.580558  
1 1 1 -9  -21 25 o 8.8531  2.6202 0.0000  0.0000  ?       ?       1.0004  0.4961  ?       ?      8.8531  2.6202 ?              ?         
1 1 1 -9  -21 26 o 11.641  1.2643 0.0000  0.0000  ?       ?       1.4359  0.2944  ?       ?      11.641  1.2643 ?              ?         
1 1 1 -9  -21 27 o 7.6178  1.2440 0.6158  0.1895  0.6158  0.1895  ?       ?       7.6178  1.2440 ?       ?      ?              ?         
1 1 1 -9  -21 28 o 5.0268  1.6332 0.2826  0.1877  0.2826  0.1877  ?       ?       5.0268  1.6332 ?       ?      ?              ?         
1 1 1 -9  -21 29 o 8.3136  1.8330 0.0000  0.0000  ?       ?       0.8366  0.2966  ?       ?      8.3136  1.8330 ?              ?         
1 1 1 -9  -20 1  o 32.176  1.3991 10.549  0.9003  10.549  0.9003  ?       ?       32.176  1.3991 ?       ?      ?              ?         
1 1 1 -9  -20 2  o 4.4340  1.7570 0.1150  0.2312  0.1150  0.2312  ?       ?       4.4340  1.7570 ?       ?      ?              ?         
1 1 1 -9  -20 3  o 10.497  0.9021 0.0000  0.0000  ?       ?       1.1090  0.1894  ?       ?      10.497  0.9021 ?              ?         
1 1 1 -9  -20 4  o 17.370  0.6429 3.0215  0.2215  2.9243  0.2928  3.1516  0.3386  17.051  0.8586 17.689  0.9572 -0.6378670     1.285852  
1 1 1 -9  -20 5  o 19.783  0.9076 3.8215  0.3055  3.6977  0.3474  4.2437  0.6416  19.166  0.9064 20.399  1.5727 -1.232384      1.815207  
1 1 1 -9  -20 7  o 29.435  0.9176 8.7595  0.5393  8.4689  0.7381  9.0925  0.7901  28.919  1.2761 29.952  1.3190 -1.033131      1.835234  
1 1 1 -9  -20 8  o 23.023  0.7471 5.3444  0.3435  5.3179  0.4718  5.3742  0.5010  22.968  1.0271 23.078  1.0853 -0.1105137     1.494266  
1 1 1 -9  -20 9  o 15.504  0.8602 2.4176  0.2667  2.4176  0.2667  ?       ?       15.504  0.8602 ?       ?      ?              ?         
1 1 1 -9  -20 10 o 30.869  0.9519 9.6537  0.5873  9.9589  0.8500  9.3749  0.8123  31.332  1.3565 30.406  1.3358 0.9258900      1.903757  
1 1 1 -9  -20 11 o 19.619  0.6773 3.8497  0.2643  3.6323  0.3522  4.1301  0.3999  18.993  0.9271 20.244  0.9876 -1.250536      1.354548  
1 1 1 -9  -20 12 o 11.474  0.6317 1.1346  0.1337  0.8407  0.1568  1.9190  0.2562  9.1420  0.8577 13.805  0.9278 -4.663371      1.263483  
1 1 1 -9  -20 13 o 21.561  0.7231 4.6867  0.3116  4.6713  0.4320  4.7033  0.4499  21.528  1.0033 21.594  1.0416 -0.6691933E-01 1.446246  
1 1 1 -9  -20 14 o 6.1809  1.0170 0.3917  0.1192  0.3610  0.1475  0.4492  0.2021  5.8544  1.2944 6.5074  1.5690 -0.6529670     2.034040  
1 1 1 -9  -20 15 o 2.7917  1.3303 0.0000  0.0000  ?       ?       -0.2543 0.2033  ?       ?      2.7917  1.3303 ?              ?         
1 1 1 -9  -20 16 o 20.251  0.9378 4.1670  0.3794  4.4446  0.5457  3.9073  0.5280  20.909  1.3050 19.594  1.3473 1.315130       1.875654  
1 1 1 -9  -20 17 o 16.554  0.8290 2.6330  0.2610  2.3389  0.3163  3.2618  0.4624  15.206  1.0399 17.902  1.2914 -2.696250      1.658022  
1 1 1 -9  -20 18 o 3.5706  1.4127 0.0748  0.1493  0.0748  0.1493  ?       ?       3.5706  1.4127 ?       ?      ?              ?         
1 1 1 -9  -20 19 o 3.8312  0.9872 0.0888  0.1167  0.2320  0.1455  -0.1690 0.1953  4.7228  1.4235 2.9396  1.3683 1.783223       1.974467  
1 1 1 -9  -20 20 o 8.7170  0.8439 0.8286  0.1346  1.0526  0.1821  0.5584  0.2000  10.195  0.8929 7.2393  1.4322 2.955542       1.687781  
1 1 1 -9  -20 21 o 12.588  0.7115 1.6371  0.1758  1.9320  0.2438  1.3176  0.2537  13.812  0.8825 11.364  1.1163 2.448342       1.423020  
1 1 1 -9  -20 22 o 2.6122  1.2679 0.0000  0.0000  ?       ?       -0.3413 0.2084  ?       ?      2.6122  1.2679 ?              ?         
1 1 1 -9  -20 23 f 10.811  0.7399 1.1886  0.1573  1.1340  0.2026  1.2715  0.2495  10.524  0.9624 11.097  1.1241 -0.5730467     1.479748  
1 1 1 -9  -20 25 o 19.689  0.8099 3.9832  0.3162  4.3380  0.4866  3.7238  0.4160  20.410  1.1922 18.968  1.0967 1.441999       1.619891  
1 1 1 -9  -20 26 o 13.207  0.7844 1.8268  0.2055  2.0600  0.2884  1.5862  0.2929  14.108  1.0222 12.306  1.1901 1.802301       1.568836  
1 1 1 -9  -20 27 o 5.9019  1.8431 0.1302  0.4305  -0.0451 0.6663  0.2559  0.5641  5.7288  2.6116 6.0750  2.6015 -0.3461370     3.686209  
1 1 1 -9  -20 29 o 5.4131  1.0751 0.1375  0.1487  -0.1392 0.1792  0.7499  0.2666  2.7910  1.3036 8.0351  1.7101 -5.244167      2.150281  
1 1 1 -9  -20 30 o 3.2967  1.5335 0.0000  0.0000  ?       ?       -0.1468 0.2448  ?       ?      3.2967  1.5335 ?              ?         
1 1 1 -9  -19 2  o 3.6145  1.5581 -0.0167 0.2048  -0.0167 0.2048  ?       ?       3.6145  1.5581 ?       ?      ?              ?         
1 1 1 -9  -19 3  f 11.051  0.8119 1.2265  0.1794  1.2265  0.1794  ?       ?       11.051  0.8119 ?       ?      ?              ?         
1 1 1 -9  -19 4  o 31.111  0.9572 9.7334  0.5932  10.484  0.8891  9.1310  0.7964  32.178  1.3815 30.044  1.3253 2.133471       1.914446  
1 1 1 -9  -19 6  o 13.109  0.5845 1.5678  0.1451  1.2597  0.1742  2.2660  0.2622  11.202  0.7774 15.017  0.8730 -3.815023      1.169002  
1 1 1 -9  -19 7  o 26.569  0.8307 7.0693  0.4386  6.6944  0.5827  7.5596  0.6664  25.770  1.1305 27.368  1.2175 -1.597279      1.661414  
1 1 1 -9  -19 8  o 10.431  0.8448 1.0928  0.1762  1.0928  0.1762  ?       ?       10.431  0.8448 ?       ?      ?              ?         
1 1 1 -9  -19 9  o 8.9461  1.1380 0.8590  0.1912  0.6986  0.3018  0.9665  0.2471  8.1099  1.8934 9.7824  1.2631 -1.672441      2.276009  
1 1 1 -9  -19 10 o 25.697  1.1643 6.5762  0.5885  7.4886  0.9407  5.9896  0.7543  27.106  1.7352 24.287  1.5528 2.818590       2.328569  
1 1 1 -9  -19 11 f 5.5219  1.4312 0.2460  0.2054  0.3186  0.3181  0.1942  0.2689  5.9557  2.1179 5.0880  1.9257 0.8677168      2.862453  
1 1 1 -9  -19 12 o 27.415  1.2478 7.6483  0.6828  7.9912  1.0053  7.3547  0.9302  27.973  1.7968 26.856  1.7319 1.117426       2.495586  
1 1 1 -9  -19 13 o 16.589  0.6355 2.7665  0.2108  2.7322  0.2962  2.8017  0.3003  16.485  0.8982 16.693  0.8993 -0.2080421     1.271050  
1 1 1 -9  -19 14 o 25.239  0.8049 6.4076  0.4053  6.6997  0.5984  6.1599  0.5509  25.764  1.1613 24.713  1.1147 1.050842       1.609700  
1 1 1 -9  -19 15 o 18.754  0.9600 0.0000  0.0000  ?       ?       3.5421  0.3601  ?       ?      18.754  0.9600 ?              ?         
1 1 1 -9  -19 16 o 7.5289  0.8371 0.4256  0.1092  0.1732  0.1259  1.1940  0.2197  4.1751  1.3358 10.883  1.0092 -6.707572      1.674214  
1 1 1 -9  -19 17 f 5.2799  1.2318 0.2934  0.1278  0.2934  0.1278  ?       ?       5.2799  1.2318 ?       ?      ?              ?         
1 1 1 -9  -19 19 o 12.562  0.6631 1.5701  0.1634  2.0574  0.2462  1.1863  0.2185  14.289  0.8614 10.835  1.0083 3.453904       1.326124  
1 1 1 -9  -19 20 o 10.633  0.8163 1.1889  0.1670  1.3570  0.2195  0.9577  0.2574  11.585  0.9475 9.6808  1.3297 1.904203       1.632693  
1 1 1 -9  -19 21 f 15.662  0.7872 2.5041  0.2455  2.5785  0.3351  2.4179  0.3607  15.929  1.0517 15.395  1.1715 0.5334444      1.574334  
1 1 1 -9  -19 22 o 3.3092  1.3371 0.0526  0.1371  0.0526  0.1371  ?       ?       3.3092  1.3371 ?       ?      ?              ?         
1 1 1 -9  -19 23 o 7.6804  1.4686 0.0000  0.0000  ?       ?       0.6303  0.2175  ?       ?      7.6804  1.4686 ?              ?         
1 1 1 -9  -19 24 o 15.402  0.9995 0.0000  0.0000  ?       ?       2.4310  0.3079  ?       ?      15.402  0.9995 ?              ?         
1 1 1 -9  -19 25 o 14.564  0.7066 2.1052  0.2011  2.8621  0.3169  1.5945  0.2603  16.698  0.9489 12.429  1.0472 4.269430       1.413146  
1 1 1 -9  -19 26 o 9.9257  0.8605 1.0056  0.1708  1.0056  0.1708  ?       ?       9.9257  0.8605 ?       ?      ?              ?         
1 1 1 -9  -19 27 o 7.1882  1.0357 0.5597  0.1358  0.5540  0.1630  0.5727  0.2458  7.2920  1.1175 7.0843  1.7441 0.2077036      2.071383  
1 1 1 -9  -19 28 o 4.5881  1.0093 0.2089  0.1368  0.4075  0.1625  -0.2755 0.2537  6.0694  1.3707 3.1069  1.4819 2.962553       2.018576  
1 1 1 -9  -19 29 o 7.0120  1.9857 0.0591  0.4854  1.4417  0.7893  -0.7819 0.6156  9.6357  3.3448 4.3883  2.1413 5.247432       3.971493  
1 1 1 -9  -19 30 o 6.8594  1.1897 0.5599  0.1562  0.5961  0.1897  0.4837  0.2754  7.3542  1.3395 6.3646  1.9666 0.9895458      2.379401  
1 1 1 -9  -18 1  f 16.918  0.6219 2.8797  0.2097  2.9235  0.2858  2.8287  0.3085  17.061  0.8376 16.775  0.9195 0.2861042      1.243811  
1 1 1 -9  -18 2  o 14.286  0.7802 2.0475  0.2229  2.0475  0.2229  ?       ?       14.286  0.7802 ?       ?      ?              ?         
1 1 1 -9  -18 3  o 22.534  0.7278 4.9809  0.3211  4.5463  0.4072  5.6947  0.5219  21.274  0.9571 23.793  1.0967 -2.519236      1.455578  
1 1 1 -9  -18 4  o 8.2094  1.1120 0.0000  0.0000  ?       ?       0.6779  0.1826  ?       ?      8.2094  1.1120 ?              ?         
1 1 1 -9  -18 6  o 40.924  1.2320 16.975  1.0078  16.656  1.3960  17.323  1.4562  40.529  1.7222 41.319  1.7622 -0.7897873     2.464021  
1 1 1 -9  -18 7  o 25.784  0.8021 6.6827  0.4135  6.8927  0.5951  6.4867  0.5749  26.175  1.1368 25.393  1.1319 0.7820492      1.604193  
1 1 1 -9  -18 8  o 4.9273  0.9088 0.1580  0.1093  -0.0476 0.1369  0.5198  0.1816  2.7879  1.2350 7.0668  1.3336 -4.278971      1.817615  
1 1 1 -9  -18 9  o 23.270  0.7505 5.4299  0.3486  5.2396  0.4751  5.6519  0.5131  22.832  1.0404 23.709  1.0821 -0.8763962     1.501086  
1 1 1 -9  -18 10 o 12.233  0.5846 1.4993  0.1414  1.4876  0.1862  1.5153  0.2174  12.180  0.7645 12.287  0.8846 -0.1067371     1.169161  
1 1 1 -9  -18 11 o 20.097  0.6754 4.0464  0.2708  3.9207  0.3681  4.1948  0.3998  19.760  0.9314 20.434  0.9784 -0.6746235     1.350795  
1 1 1 -9  -18 12 o 28.175  0.8715 7.9927  0.4909  7.8748  0.6814  8.1199  0.7077  27.962  1.2185 28.389  1.2464 -0.4270401     1.743048  
1 1 1 -9  -18 13 o 28.234  0.8821 8.0349  0.4980  8.0403  0.7099  8.0296  0.6989  28.242  1.2568 28.226  1.2380 0.1547813E-01  1.764164  
1 1 1 -9  -18 14 o 12.260  0.6330 1.4762  0.1527  1.9109  0.2346  1.1564  0.2012  13.794  0.8503 10.726  0.9380 3.068151       1.266047  
1 1 1 -9  -18 15 o 7.0345  1.5608 0.4490  0.2604  0.7937  0.3934  0.1800  0.3475  8.6111  2.2569 5.4579  2.1567 3.153142       3.121653  
1 1 1 -9  -18 16 f 6.7436  1.6430 0.4317  0.2693  0.4805  0.3891  0.3869  0.3731  6.9939  2.3517 6.4932  2.2950 0.5006270      3.285977  
1 1 1 -9  -18 17 o 12.356  0.8046 1.5337  0.1988  1.5337  0.1988  ?       ?       12.356  0.8046 ?       ?      ?              ?         
1 1 1 -9  -18 18 o 20.707  0.7474 4.3269  0.3088  4.3375  0.4224  4.3149  0.4525  20.741  1.0182 20.673  1.0944 0.6737328E-01  1.494853  
1 1 1 -9  -18 19 o 3.9813  1.5574 0.0000  0.0000  ?       ?       0.0994  0.1798  ?       ?      3.9813  1.5574 ?              ?         
1 1 1 -9  -18 20 o 10.357  1.1142 0.0000  0.0000  ?       ?       1.0855  0.2308  ?       ?      10.357  1.1142 ?              ?         
1 1 1 -9  -18 21 o 18.983  0.8277 3.6740  0.3120  3.8214  0.4226  3.4974  0.4627  19.422  1.0879 18.543  1.2476 0.8789711      1.655321  
1 1 1 -9  -18 22 o 1.8344  0.9180 -0.4166 0.1454  -0.4166 0.1454  ?       ?       1.8344  0.9180 ?       ?      ?              ?         
1 1 1 -9  -18 23 o 9.4893  0.8707 0.9949  0.1492  1.2449  0.1977  0.6641  0.2275  11.087  0.8918 7.8913  1.4958 3.195971       1.741458  
1 1 1 -9  -18 24 f 6.9037  1.0833 0.4859  0.1496  0.4859  0.1496  ?       ?       6.9037  1.0833 ?       ?      ?              ?         
1 1 1 -9  -18 25 o 17.856  0.7212 3.2628  0.2574  3.4212  0.3720  3.1173  0.3564  18.272  1.0180 17.440  1.0219 0.8320522      1.442366  
1 1 1 -9  -18 27 o 14.058  0.9167 2.0227  0.2577  2.0227  0.2577  ?       ?       14.058  0.9167 ?       ?      ?              ?         
1 1 1 -9  -18 28 o 2.1631  1.0655 -0.3152 0.1604  -0.3152 0.1604  ?       ?       2.1631  1.0655 ?       ?      ?              ?         
1 1 1 -9  -18 29 o 3.8677  1.6527 0.0000  0.0000  ?       ?       0.0367  0.2268  ?       ?      3.8677  1.6527 ?              ?         
1 1 1 -9  -18 31 o 6.8066  1.8809 0.0395  0.5228  -1.8887 0.8294  1.3110  0.6735  4.2475  2.1398 9.3657  3.0939 -5.118169      3.761796  
1 1 1 -9  -18 32 o 6.7442  1.3069 0.5082  0.1700  0.5082  0.1700  ?       ?       6.7442  1.3069 ?       ?      ?              ?         
1 1 1 -9  -17 1  o 9.0357  1.2358 0.8221  0.2233  0.8221  0.2233  ?       ?       9.0357  1.2358 ?       ?      ?              ?         
1 1 1 -9  -17 2  o 23.187  0.7348 5.3486  0.3379  5.0254  0.4451  5.7885  0.5193  22.372  0.9948 24.001  1.0817 -1.629606      1.469608  
1 1 1 -9  -17 3  o 22.879  0.7270 5.2113  0.3301  4.9230  0.4358  5.5992  0.5056  22.147  0.9839 23.611  1.0706 -1.464098      1.454093  
1 1 1 -9  -17 4  o 12.657  1.5024 0.0000  0.0000  ?       ?       1.6152  0.3803  ?       ?      12.657  1.5024 ?              ?         
1 1 1 -9  -17 5  o 26.139  0.8089 6.8581  0.4226  6.7283  0.5847  7.0002  0.6115  25.882  1.1295 26.397  1.1582 -0.5148220     1.617806  
1 1 1 -9  -17 6  o 20.032  0.6661 4.0203  0.2667  4.1989  0.3842  3.8541  0.3706  20.461  0.9388 19.603  0.9453 0.8585014      1.332254  
1 1 1 -9  -17 7  o 8.5077  0.8301 0.7255  0.1412  0.7255  0.1412  ?       ?       8.5077  0.8301 ?       ?      ?              ?         
1 1 1 -9  -17 8  o 19.577  0.6548 3.8411  0.2562  3.7878  0.3547  3.8993  0.3705  19.436  0.9125 19.718  0.9395 -0.2824116     1.309684  
1 1 1 -9  -17 9  o 19.200  0.6523 3.6606  0.2486  3.4177  0.3282  3.9875  0.3807  18.463  0.8889 19.938  0.9548 -1.475683      1.304505  
1 1 1 -9  -17 10 o 42.574  1.2778 18.290  1.0860  17.676  1.4833  18.998  1.5945  41.815  1.7736 43.333  1.8398 -1.517700      2.555511  
1 1 1 -9  -17 11 o 14.426  0.5976 2.0028  0.1682  1.7259  0.2113  2.4816  0.2779  13.122  0.8052 15.731  0.8832 -2.608966      1.195144  
1 1 1 -9  -17 12 o 21.225  0.7045 4.5213  0.2990  4.6390  0.4256  4.4067  0.4201  21.498  0.9898 20.952  1.0026 0.5460491      1.408919  
1 1 1 -9  -17 13 o 42.074  1.2682 17.936  1.0670  17.740  1.4929  18.140  1.5255  41.843  1.7840 42.306  1.8029 -0.4635468     2.536328  
1 1 1 -9  -17 14 o 15.936  0.8779 2.5486  0.2798  2.5486  0.2798  ?       ?       15.936  0.8779 ?       ?      ?              ?         
1 1 1 -9  -17 15 o 28.123  0.8846 7.8619  0.4921  7.2961  0.6415  8.6708  0.7670  26.920  1.1915 29.326  1.3077 -2.406296      1.769127  
1 1 1 -9  -17 16 o 47.522  1.4417 23.040  1.3691  22.458  1.8896  23.683  1.9863  46.903  2.0144 48.142  2.0630 -1.238659      2.883366  
1 1 1 -9  -17 17 f 19.988  0.6946 3.9725  0.2758  4.4293  0.4209  3.6289  0.3651  20.980  1.0032 18.995  0.9610 1.985207       1.389189  
1 1 1 -9  -17 18 o 13.840  0.6560 1.8375  0.1773  2.4178  0.2899  1.4906  0.2241  15.505  0.9350 12.175  0.9204 3.329344       1.312002  
1 1 1 -9  -17 19 o 38.111  1.7342 15.136  1.3198  15.466  1.9290  14.845  1.8096  38.466  2.5074 37.756  2.3964 0.7096062      3.468457  
1 1 1 -9  -17 20 o 18.829  1.0052 3.6741  0.3451  3.7857  0.4147  3.4224  0.6225  19.369  1.0705 18.290  1.7018 1.078783       2.010501  
1 1 1 -9  -17 21 o 19.005  0.7912 3.6126  0.2973  4.4688  0.4444  2.9189  0.4000  21.032  1.0564 16.977  1.1781 4.054867       1.582371  
1 1 1 -9  -17 22 o 15.514  0.6638 2.3382  0.2012  2.0324  0.2534  2.8599  0.3309  14.199  0.8922 16.829  0.9833 -2.629742      1.327693  
1 1 1 -9  -17 23 o 11.017  0.6884 1.2355  0.1504  1.2939  0.2030  1.1646  0.2239  11.317  0.8969 10.717  1.0445 0.5997477      1.376712  
1 1 1 -9  -17 24 o 7.6272  1.2543 0.0000  0.0000  ?       ?       0.5961  0.1913  ?       ?      7.6272  1.2543 ?              ?         
1 1 1 -9  -17 25 o 15.553  1.1698 0.0000  0.0000  ?       ?       2.4736  0.3639  ?       ?      15.553  1.1698 ?              ?         
1 1 1 -9  -17 26 o 11.906  0.7170 1.4484  0.1694  1.7031  0.2468  1.2212  0.2330  12.909  0.9559 10.902  1.0688 2.007174       1.433921  
1 1 1 -9  -17 27 o 6.7201  1.7100 0.0000  0.0000  ?       ?       0.5083  0.2305  ?       ?      6.7201  1.7100 ?              ?         
1 1 1 -9  -17 28 o 8.4582  1.3838 0.0000  0.0000  ?       ?       0.7556  0.2341  ?       ?      8.4582  1.3838 ?              ?         
1 1 1 -9  -17 29 o 3.1188  0.9798 -0.0401 0.1219  0.0298  0.1455  -0.2049 0.2234  3.2018  1.3439 3.0359  1.4263 0.1658502      1.959691  
1 1 1 -9  -17 30 o 5.7443  1.8555 0.0000  0.0000  ?       ?       0.3753  0.2425  ?       ?      5.7443  1.8555 ?              ?         
1 1 1 -9  -17 32 o 4.9273  2.4354 -1.0182 0.8842  -1.0182 0.8842  ?       ?       4.9273  2.4354 ?       ?      ?              ?         
1 1 1 -9  -16 1  o 45.832  1.6922 21.409  1.4644  21.323  2.5220  21.452  1.7986  45.626  2.7638 46.038  1.9534 -0.4120560     3.384454  
1 1 1 -9  -16 2  o 25.775  0.8011 6.6634  0.4126  6.5535  0.5700  6.7843  0.5980  25.553  1.1154 25.996  1.1501 -0.4429836     1.602155  
1 1 1 -9  -16 3  o 19.024  0.6471 3.5900  0.2438  3.3792  0.3193  3.8848  0.3775  18.363  0.8693 19.685  0.9589 -1.321348      1.294293  
1 1 1 -9  -16 4  o 42.872  1.8280 18.708  1.5674  18.871  2.2251  18.548  2.2082  43.058  2.5839 42.687  2.5865 0.3705101      3.655991  
1 1 1 -9  -16 5  o 13.395  0.8053 1.8226  0.2131  2.0371  0.2920  1.5781  0.3117  14.254  1.0242 12.537  1.2429 1.716332       1.610557  
1 1 1 -9  -16 6  o 40.022  1.7012 16.246  1.3616  16.442  1.9411  16.055  1.9105  40.259  2.4108 39.784  2.4010 0.4746361      3.402470  
1 1 1 -9  -16 7  o 18.667  0.8697 3.4745  0.3217  3.3377  0.4236  3.6612  0.4946  18.239  1.1611 19.095  1.2952 -0.8558235     1.739485  
1 1 1 -9  -16 8  o 15.847  0.7789 2.4930  0.2431  2.3792  0.3144  2.6624  0.3835  15.405  1.0205 16.289  1.1771 -0.8841038     1.557833  
1 1 1 -9  -16 9  o 52.613  1.5723 28.007  1.6534  27.483  2.2919  28.577  2.3877  52.106  2.1993 53.119  2.2475 -1.013107      3.144511  
1 1 1 -9  -16 10 o 40.267  1.2074 16.317  0.9714  15.896  1.3372  16.787  1.4134  39.722  1.6832 40.812  1.7316 -1.089161      2.414841  
1 1 1 -9  -16 11 o 29.817  0.9129 8.9315  0.5444  8.9244  0.7674  8.9387  0.7724  29.806  1.2873 29.829  1.2948 -0.2318192E-01 1.825829  
1 1 1 -9  -16 12 o 35.630  1.0782 12.779  0.7683  12.650  1.0794  12.911  1.0938  35.448  1.5226 35.812  1.5271 -0.3632660     2.156452  
1 1 1 -9  -16 13 o 13.141  0.5977 1.5437  0.1478  1.1952  0.1764  2.3649  0.2708  10.922  0.8074 15.360  0.8814 -4.438104      1.195304  
1 1 1 -9  -16 14 o 7.6235  1.1604 0.0000  0.0000  ?       ?       0.5838  0.1769  ?       ?      7.6235  1.1604 ?              ?         
1 1 1 -9  -16 15 o 28.733  0.9013 8.2941  0.5174  8.0501  0.7119  8.5672  0.7531  28.288  1.2583 29.178  1.2906 -0.8898563     1.802538  
1 1 1 -9  -16 16 o 19.879  0.6942 3.9269  0.2743  4.3458  0.4171  3.6078  0.3641  20.801  1.0026 18.956  0.9603 1.845085       1.388301  
1 1 1 -9  -16 17 o 11.256  0.6161 1.1725  0.1321  0.9673  0.1596  1.6177  0.2351  9.8197  0.8127 12.693  0.9262 -2.873274      1.232152  
1 1 1 -9  -16 18 o 20.661  0.7338 4.2496  0.3011  4.6496  0.4602  3.9504  0.3981  21.499  1.0704 19.824  1.0042 1.675240       1.467684  
1 1 1 -9  -16 19 o 32.274  1.0099 10.399  0.6443  11.544  1.0074  9.6065  0.8382  33.735  1.4931 30.812  1.3602 2.923414       2.019778  
1 1 1 -9  -16 20 o 21.741  0.7696 4.7638  0.3344  4.7744  0.4819  4.7539  0.4644  21.761  1.1073 21.720  1.0691 0.4071617E-01  1.539155  
1 1 1 -9  -16 21 o 3.3017  1.1921 -0.4792 0.1822  -1.0561 0.5921  -0.4189 0.1915  4.2847  2.0925 2.3186  1.1429 1.966152       2.384300  
1 1 1 -9  -16 22 o 10.549  1.6135 1.2856  0.3845  0.1661  0.5757  2.1872  0.5167  6.5044  2.6981 14.594  1.7702 -8.089374      3.226932  
1 1 1 -9  -16 23 o 12.914  0.6693 1.6759  0.1723  1.8724  0.2519  1.5029  0.2363  13.626  0.9244 12.203  0.9682 1.422983       1.338627  
1 1 1 -9  -16 25 f 10.235  1.0125 0.0000  0.0000  ?       ?       1.0644  0.2072  ?       ?      10.235  1.0125 ?              ?         
1 1 1 -9  -16 26 o 7.9698  0.8815 0.7229  0.1252  1.0232  0.1707  0.3733  0.1842  10.055  0.8490 5.8848  1.5452 4.169986       1.763046  
1 1 1 -9  -16 27 o 6.1504  0.9429 0.4681  0.1206  0.6695  0.1527  0.1334  0.1968  8.0924  0.9433 4.2084  1.6328 3.883998       1.885729  
1 1 1 -9  -16 28 o 2.8278  1.2654 -0.0525 0.1475  -0.0525 0.1475  ?       ?       2.8278  1.2654 ?       ?      ?              ?         
1 1 1 -9  -16 29 o 5.8074  0.8530 0.2030  0.1155  -0.0558 0.1372  0.8321  0.2140  2.6952  1.2128 8.9197  1.1996 -6.224422      1.705912  
1 1 1 -9  -16 30 o 5.1808  1.0399 0.2081  0.1191  0.0569  0.1427  0.5556  0.2162  3.3283  1.3567 7.0333  1.5764 -3.705012      2.079846  
1 1 1 -9  -16 31 o 5.8106  0.9225 0.4157  0.1333  0.7009  0.1685  -0.0616 0.2181  8.2067  1.0268 3.4146  1.5330 4.792093       1.845091  
1 1 1 -9  -16 32 o 5.6357  1.1380 0.3056  0.1339  0.1786  0.1621  0.5784  0.2376  4.2236  1.5108 7.0478  1.7023 -2.824231      2.276072  
1 1 1 -9  -16 33 o 2.0057  0.9983 -0.3746 0.1584  -0.3746 0.1584  ?       ?       2.0057  0.9983 ?       ?      ?              ?         
1 1 1 -9  -15 1  o 19.900  0.9319 3.9680  0.3709  3.9680  0.3709  ?       ?       19.900  0.9319 ?       ?      ?              ?         
1 1 1 -9  -15 2  o 33.006  0.9957 10.934  0.6569  10.771  0.9120  11.109  0.9471  32.753  1.3923 33.260  1.4237 -0.5077629     1.991329  
1 1 1 -9  -15 3  o 28.896  0.8806 8.3664  0.5084  8.2041  0.7010  8.5465  0.7384  28.602  1.2255 29.190  1.2648 -0.5880299     1.761128  
1 1 1 -9  -15 4  o 40.434  1.2058 16.436  0.9751  16.420  1.3744  16.452  1.3835  40.415  1.7004 40.453  1.7101 -0.3778076E-01 2.411534  
1 1 1 -9  -15 5  o 30.967  0.9395 9.4860  0.5758  8.7500  0.7519  10.530  0.8955  29.538  1.2727 32.395  1.3822 -2.857367      1.878911  
1 1 1 -9  -15 6  o 15.224  0.5815 2.2669  0.1737  2.0629  0.2215  2.5931  0.2801  14.355  0.7714 16.092  0.8703 -1.737079      1.162946  
1 1 1 -9  -15 7  o 15.208  0.5918 2.2931  0.1790  2.6530  0.2675  2.0013  0.2409  16.279  0.8217 14.138  0.8518 2.140712       1.183575  
1 1 1 -9  -15 8  o 22.256  0.7170 4.9380  0.3179  4.7060  0.4274  5.2251  0.4756  21.675  0.9860 22.837  1.0412 -1.161943      1.434000  
1 1 1 -9  -15 9  o 53.933  1.6051 29.253  1.7266  28.067  2.3401  30.670  2.5580  52.748  2.2181 55.117  2.3205 -2.368992      3.210152  
1 1 1 -9  -15 10 o 36.224  1.0920 13.110  0.7879  12.458  1.0582  13.921  1.1804  35.224  1.5021 37.225  1.5855 -2.001389      2.184042  
1 1 1 -9  -15 11 o 34.764  1.4705 12.157  1.0203  11.755  1.3901  12.626  1.5022  34.149  2.0354 35.379  2.1230 -1.230621      2.941082  
1 1 1 -9  -15 12 o 28.186  1.2042 7.9427  0.6760  8.5358  1.0141  7.4684  0.9068  29.123  1.7411 27.249  1.6640 1.874128       2.408390  
1 1 1 -9  -15 13 f 16.118  0.7808 2.5737  0.2502  2.9496  0.3786  2.2824  0.3333  17.150  1.1039 15.086  1.1046 2.063867       1.561655  
1 1 1 -9  -15 14 o 22.754  0.7573 5.1935  0.3445  5.2003  0.4802  5.1862  0.4945  22.771  1.0544 22.737  1.0873 0.3307915E-01  1.514598  
1 1 1 -9  -15 15 o 39.806  1.2059 15.976  0.9599  16.130  1.3722  15.830  1.3433  39.991  1.7157 39.621  1.6952 0.3695335      2.411860  
1 1 1 -9  -15 16 o 11.376  0.9026 0.0000  0.0000  ?       ?       1.2976  0.2054  ?       ?      11.376  0.9026 ?              ?         
1 1 1 -9  -15 17 o 36.096  1.1091 13.100  0.7986  12.497  1.0822  13.822  1.1832  35.193  1.5376 36.999  1.5990 -1.805721      2.218297  
1 1 1 -9  -15 18 o 14.199  0.9532 2.0242  0.2707  2.0242  0.2707  ?       ?       14.199  0.9532 ?       ?      ?              ?         
1 1 1 -9  -15 19 o 30.251  0.9622 9.2344  0.5821  9.0609  0.8246  9.4069  0.8218  29.964  1.3759 30.537  1.3455 -0.5728226     1.924467  
1 1 1 -9  -15 20 o 6.4935  0.7970 0.3841  0.0963  0.2414  0.1176  0.6747  0.1677  4.7991  1.2214 8.1879  1.0242 -3.388802      1.594038  
1 1 1 -9  -15 21 o 2.8159  1.2873 0.0000  0.0000  ?       ?       -0.1132 0.1636  ?       ?      2.8159  1.2873 ?              ?         
1 1 1 -9  -15 22 o 11.863  0.9256 0.0000  0.0000  ?       ?       1.4169  0.2196  ?       ?      11.863  0.9256 ?              ?         
1 1 1 -9  -15 23 o 6.8283  1.0268 0.4704  0.1402  0.4704  0.1402  ?       ?       6.8283  1.0268 ?       ?      ?              ?         
1 1 1 -9  -15 24 o 18.956  1.4162 3.7493  0.5274  2.9101  0.7309  4.6608  0.7617  16.662  2.1932 21.249  1.7923 -4.587555      2.832407  
1 1 1 -9  -15 25 o 2.7132  1.2918 0.0000  0.0000  ?       ?       -0.2348 0.1913  ?       ?      2.7132  1.2918 ?              ?         
1 1 1 -9  -15 26 o 7.8055  0.8470 0.6541  0.1230  0.7303  0.1590  0.5405  0.1940  8.4863  0.9367 7.1246  1.4114 1.361698       1.693976  
1 1 1 -9  -15 27 o 6.4491  0.9560 0.4020  0.1153  0.2962  0.1405  0.6201  0.2018  5.2585  1.3336 7.6398  1.3703 -2.381354      1.912078  
1 1 1 -9  -15 28 o 2.8139  1.2436 -0.0341 0.1377  -0.0341 0.1377  ?       ?       2.8139  1.2436 ?       ?      ?              ?         
1 1 1 -9  -15 29 o 13.041  0.7346 1.7445  0.1899  1.7112  0.2516  1.7886  0.2896  12.919  0.9736 13.163  1.1002 -0.2441883     1.469133  
1 1 1 -9  -15 31 o 9.3259  0.7826 0.8174  0.1384  0.6007  0.1676  1.2820  0.2454  7.5797  1.1055 11.072  1.1081 -3.492434      1.565296  
1 1 1 -9  -15 33 o 6.2665  0.9572 0.4706  0.1502  0.8670  0.1991  -0.0532 0.2288  9.0491  1.1000 3.4838  1.5669 5.565290       1.914491  
1 1 1 -9  -15 34 o 3.4204  1.0338 0.0133  0.1333  0.1183  0.1668  -0.1719 0.2215  3.8010  1.4967 3.0398  1.4266 0.7611783      2.067648  
1 1 1 -9  -14 1  o 26.765  1.1585 7.1955  0.6201  7.1804  0.8810  7.2102  0.8729  26.737  1.6476 26.793  1.6290 -0.5685234E-01 2.316936  
1 1 1 -9  -14 2  o 64.151  2.7244 41.916  3.4879  40.323  4.7471  43.784  5.1416  62.857  3.7761 65.445  3.9282 -2.587883      5.448887  
1 1 1 -9  -14 3  f 28.878  1.2439 8.2729  0.7121  7.6677  0.9351  9.1086  1.0988  27.640  1.6915 30.116  1.8243 -2.476290      2.487866  
1 1 1 -9  -14 4  o 56.978  2.4077 32.905  2.7430  32.481  3.8290  33.353  3.9315  56.606  3.3821 57.350  3.4276 -0.7437439     4.815333  
1 1 1 -9  -14 5  o 46.633  1.9677 21.939  1.8351  22.066  2.6108  21.815  2.5801  46.765  2.7914 46.502  2.7742 0.2632561      3.935456  
1 1 1 -9  -14 6  o 31.908  0.9651 10.203  0.6159  10.224  0.8745  10.182  0.8674  31.941  1.3690 31.875  1.3607 0.6543541E-01  1.930150  
1 1 1 -9  -14 7  o 58.885  1.7475 34.891  2.0570  34.268  2.8551  35.564  2.9662  58.343  2.4468 59.428  2.4956 -1.085003      3.494989  
1 1 1 -9  -14 8  o 39.041  1.1664 15.237  0.9084  14.606  1.2320  15.988  1.3446  38.161  1.6142 39.921  1.6841 -1.760094      2.332796  
1 1 1 -9  -14 9  o 42.987  1.2836 18.488  1.1006  17.741  1.4927  19.378  1.6293  42.042  1.7753 43.932  1.8544 -1.890083      2.567129  
1 1 1 -9  -14 10 o 42.727  1.2747 18.327  1.0891  18.113  1.5251  18.549  1.5559  42.474  1.7954 42.981  1.8100 -0.5070267     2.549407  
1 1 1 -9  -14 11 f 24.982  0.7934 6.2101  0.3943  6.6418  0.5959  5.8740  0.5259  25.748  1.1573 24.217  1.0858 1.531195       1.586875  
1 1 1 -9  -14 12 o 6.4256  1.0227 0.4136  0.1314  0.4136  0.1314  ?       ?       6.4256  1.0227 ?       ?      ?              ?         
1 1 1 -9  -14 13 o 56.850  1.6955 32.626  1.9269  32.024  2.6777  33.273  2.7751  56.311  2.3776 57.389  2.4177 -1.077942      3.390916  
1 1 1 -9  -14 14 o 45.525  1.3634 20.870  1.2412  21.073  1.7730  20.674  1.7382  45.741  1.9381 45.309  1.9182 0.4319038      2.726871  
1 1 1 -9  -14 15 o 7.2547  0.8500 0.5715  0.1137  0.7020  0.1497  0.3938  0.1747  8.3709  0.8944 6.1384  1.4456 2.232549       1.699936  
1 1 1 -9  -14 16 o 37.205  1.5743 14.008  1.1703  13.675  1.6136  14.377  1.6999  36.746  2.1956 37.664  2.2567 -0.9178238     3.148530  
1 1 1 -9  -14 17 o 42.056  1.2871 17.837  1.0818  17.169  1.4965  18.569  1.5657  41.234  1.8147 42.879  1.8258 -1.645679      2.574177  
1 1 1 -9  -14 18 o 54.408  2.3184 0.0000  0.0000  ?       ?       30.161  2.5228  ?       ?      54.408  2.3184 ?              ?         
1 1 1 -9  -14 19 o 30.490  0.9707 9.2998  0.5893  8.6515  0.7893  10.116  0.8858  29.302  1.3468 31.677  1.3982 -2.374479      1.941331  
1 1 1 -9  -14 20 o 29.459  0.9478 8.7040  0.5567  8.1179  0.7524  9.4131  0.8276  28.372  1.3259 30.546  1.3547 -2.174044      1.895526  
1 1 1 -9  -14 21 o 16.480  0.6506 2.7240  0.2142  2.8755  0.3109  2.5871  0.2956  16.915  0.9190 16.044  0.9211 0.8708763      1.301167  
1 1 1 -9  -14 22 o 8.4157  0.6702 0.6999  0.1102  0.6572  0.1399  0.7700  0.1791  8.0869  0.8647 8.7445  1.0242 -0.6576452     1.340407  
1 1 1 -9  -14 23 o 22.444  0.7890 5.0567  0.3530  4.6956  0.4769  5.4942  0.5251  21.565  1.1058 23.323  1.1257 -1.757751      1.577944  
1 1 1 -9  -14 24 o 23.088  0.8282 5.4024  0.3819  5.1210  0.5434  5.6770  0.5368  22.484  1.2084 23.692  1.1329 -1.207520      1.656434  
1 1 1 -9  -14 25 o 8.8706  1.1435 0.0000  0.0000  ?       ?       0.7977  0.2029  ?       ?      8.8706  1.1435 ?              ?         
1 1 1 -9  -14 26 o 13.568  1.9036 2.1916  0.5191  0.8875  0.7410  3.4490  0.7276  9.0662  3.2314 18.069  2.0132 -9.003116      3.807243  
1 1 1 -9  -14 27 o 9.5107  1.1390 0.0000  0.0000  ?       ?       0.9235  0.2166  ?       ?      9.5107  1.1390 ?              ?         
1 1 1 -9  -14 28 o 3.9427  1.0413 0.1291  0.1080  0.1362  0.1353  0.1167  0.1794  3.8676  1.3806 4.0178  1.5591 -0.1502640     2.082534  
1 1 1 -9  -14 29 o 7.2360  0.9296 0.4997  0.1267  0.2731  0.1567  0.9284  0.2156  5.0131  1.4691 9.4588  1.1394 -4.445632      1.859179  
1 1 1 -9  -14 30 f 16.139  0.7924 2.7121  0.2547  2.9239  0.3552  2.4881  0.3653  16.822  1.0557 15.455  1.1818 1.366903       1.584721  
1 1 1 -9  -14 31 o 7.6678  0.8738 0.5894  0.1290  0.5176  0.1585  0.7297  0.2217  7.0434  1.1254 8.2922  1.3369 -1.248807      1.747520  
1 1 1 -9  -14 32 o 9.1983  1.0568 0.8824  0.1944  0.8824  0.1944  ?       ?       9.1983  1.0568 ?       ?      ?              ?         
1 1 1 -9  -14 33 o 3.7187  1.4835 0.0978  0.1659  0.0978  0.1659  ?       ?       3.7187  1.4835 ?       ?      ?              ?         
1 1 1 -9  -14 34 o 3.2622  1.4849 0.0000  0.0000  ?       ?       -0.0806 0.2136  ?       ?      3.2622  1.4849 ?              ?         
1 1 1 -9  -13 1  o 84.459  2.5124 72.297  4.2439  72.128  5.9880  72.467  6.0156  84.362  3.5490 84.557  3.5571 -0.1951447     5.024810  
1 1 1 -9  -13 2  o 35.087  1.0502 12.305  0.7353  11.876  1.0005  12.809  1.0844  34.426  1.4532 35.748  1.5167 -1.322380      2.100476  
1 1 1 -9  -13 3  o 58.626  2.1629 33.384  2.2735  31.867  2.6501  37.612  4.4244  56.303  2.3534 60.950  3.6296 -4.646496      4.325777  
1 1 1 -9  -13 4  o 24.242  0.7593 5.8504  0.3666  5.5531  0.4916  6.2226  0.5500  23.553  1.0437 24.932  1.1031 -1.378149      1.518576  
1 1 1 -9  -13 5  o 40.197  1.1985 16.189  0.9630  15.918  1.3358  16.482  1.3897  39.849  1.6760 40.545  1.7137 -0.6967201     2.397086  
1 1 1 -9  -13 6  o 53.558  1.5869 28.786  1.6988  28.208  2.3535  29.415  2.4547  52.999  2.2203 54.116  2.2680 -1.117588      3.173888  
1 1 1 -9  -13 7  o 46.165  1.3719 21.333  1.2646  20.596  1.7293  22.181  1.8539  45.312  1.9082 47.018  1.9715 -1.705940      2.743736  
1 1 1 -9  -13 8  o 49.788  2.1035 24.895  2.0892  23.849  2.8342  26.140  3.0916  48.654  2.9127 50.921  3.0357 -2.267376      4.206998  
1 1 1 -9  -13 9  o 29.242  1.3022 8.4657  0.7528  9.2942  1.1755  7.8896  0.9802  30.435  1.9312 28.049  1.7474 2.385296       2.604354  
1 1 1 -9  -13 10 o 56.436  2.3846 32.101  2.6851  33.530  3.9662  30.892  3.6483  57.579  3.4441 55.293  3.2990 2.285995       4.769224  
1 1 1 -9  -13 11 o 13.819  0.5992 1.8208  0.1607  1.5591  0.2000  2.2986  0.2702  12.482  0.8010 15.155  0.8915 -2.672980      1.198458  
1 1 1 -9  -13 12 o 60.201  1.7878 36.442  2.1502  35.454  2.9588  37.548  3.1302  59.343  2.4929 61.059  2.5633 -1.715481      3.575621  
1 1 1 -9  -13 13 o 28.080  0.8875 7.8875  0.4980  8.1863  0.7236  7.6188  0.6863  28.584  1.2658 27.576  1.2444 1.007713       1.775085  
1 1 1 -9  -13 14 o 55.881  1.6655 31.475  1.8613  31.716  2.6523  31.240  2.6126  56.090  2.3644 55.671  2.3464 0.4191170      3.331038  
1 1 1 -9  -13 15 o 18.591  0.6795 3.4352  0.2512  3.2248  0.3345  3.7073  0.3805  17.944  0.9321 19.238  0.9890 -1.293755      1.359040  
1 1 1 -9  -13 16 o 55.322  1.6548 30.926  1.8306  30.496  2.5570  31.378  2.6219  54.931  2.3275 55.714  2.3531 -0.7827148     3.309691  
1 1 1 -9  -13 17 o 13.336  0.6667 1.7793  0.1776  1.9219  0.2565  1.6479  0.2461  13.849  0.9260 12.823  0.9595 1.026221       1.333465  
1 1 1 -9  -13 18 f 60.654  3.7031 0.0000  0.0000  ?       ?       38.225  4.4922  ?       ?      60.654  3.7031 ?              ?         
1 1 1 -9  -13 19 o 23.298  0.9062 5.4281  0.4090  5.5773  0.6714  5.3401  0.5157  23.536  1.4263 23.060  1.1181 0.4758739      1.812353  
1 1 1 -9  -13 20 o 22.097  0.7854 4.9079  0.3471  4.9825  0.4905  4.8331  0.4912  22.266  1.1014 21.928  1.1199 0.3382607      1.570783  
1 1 1 -9  -13 21 o 45.298  1.3829 20.880  1.2520  21.318  1.8110  20.479  1.7329  45.743  1.9795 44.854  1.9317 0.8891907      2.765857  
1 1 1 -9  -13 22 o 10.182  0.6078 1.0303  0.1224  0.9714  0.1600  1.1136  0.1902  9.8367  0.8132 10.527  0.9036 -0.6902761     1.215645  
1 1 1 -9  -13 23 o 17.642  0.7014 3.1323  0.2474  3.0578  0.3475  3.2090  0.3524  17.429  0.9970 17.856  0.9867 -0.4270687     1.402712  
1 1 1 -9  -13 24 o 15.735  0.7107 2.4955  0.2236  2.5575  0.3187  2.4353  0.3139  15.929  1.0003 15.542  1.0097 0.3864670      1.421312  
1 1 1 -9  -13 25 o 32.935  1.0722 11.086  0.7060  10.722  0.9951  11.454  1.0019  32.382  1.5365 33.488  1.4959 -1.105827      2.144438  
1 1 1 -9  -13 26 o 13.508  0.9261 1.8430  0.2502  1.8430  0.2502  ?       ?       13.508  0.9261 ?       ?      ?              ?         
1 1 1 -9  -13 27 o 5.7797  1.8144 -0.5559 0.5074  -2.2945 0.8568  0.3830  0.6296  4.3934  2.2106 7.1660  2.8778 -2.772621      3.628846  
1 1 1 -9  -13 28 o 12.223  0.9149 1.5149  0.2237  1.5149  0.2237  ?       ?       12.223  0.9149 ?       ?      ?              ?         
1 1 1 -9  -13 29 o 9.9558  0.7578 0.9699  0.1470  0.7963  0.1845  1.2721  0.2433  8.8012  1.0479 11.110  1.0949 -2.309168      1.515510  
1 1 1 -9  -13 30 o 8.4744  1.1042 0.7418  0.1871  0.7418  0.1871  ?       ?       8.4744  1.1042 ?       ?      ?              ?         
1 1 1 -9  -13 31 o 6.7652  1.6455 0.0000  0.0000  ?       ?       0.5171  0.2208  ?       ?      6.7652  1.6455 ?              ?         
1 1 1 -9  -13 32 o 10.165  0.7912 1.0677  0.1578  1.0125  0.2023  1.1535  0.2523  9.8704  1.0246 10.460  1.2060 -0.5891037     1.582431  
1 1 1 -9  -13 34 o 2.6623  0.8884 -0.2454 0.1362  -0.0326 0.1713  -0.6107 0.2245  3.0793  1.3712 2.2453  1.1298 0.8340054      1.776700  
1 1 1 -9  -12 1  o 28.163  0.8643 7.9226  0.4860  7.6505  0.6641  8.2364  0.7131  27.644  1.2011 28.681  1.2432 -1.037674      1.728646  
1 1 1 -9  -12 2  o 49.754  1.4739 24.596  1.4557  23.038  1.9225  26.690  2.2287  47.930  2.0055 51.578  2.1605 -3.648090      2.947836  
1 1 1 -9  -12 3  o 86.161  3.1475 74.803  5.0719  74.135  6.1540  76.217  8.9553  85.752  3.5882 86.571  5.1722 -0.8188400     6.295048  
1 1 1 -9  -12 4  o 96.085  2.8513 93.072  5.4725  96.139  7.9842  90.354  7.5156  97.562  4.0919 94.608  3.9719 2.953697       5.702617  
1 1 1 -9  -12 5  o 14.741  0.5763 2.1421  0.1680  1.9761  0.2187  2.3812  0.2624  14.055  0.7779 15.428  0.8505 -1.372696      1.152609  
1 1 1 -9  -12 6  o 76.324  2.2577 58.589  3.4460  57.936  4.8268  59.266  4.9212  75.892  3.1800 76.755  3.2058 -0.8625107     4.515491  
1 1 1 -9  -12 7  o 39.327  1.1834 15.442  0.9290  14.730  1.2664  16.273  1.3670  38.349  1.6512 40.305  1.6959 -1.956955      2.366900  
1 1 1 -9  -12 8  o 98.579  2.9225 98.165  5.7618  98.159  8.1505  98.172  8.1465  98.575  4.1341 98.582  4.1318 -0.7133484E-02 5.844902  
1 1 1 -9  -12 9  o 24.530  0.7848 6.0112  0.3846  6.2556  0.5599  5.7928  0.5292  25.001  1.1198 24.059  1.0998 0.9423637      1.569572  
1 1 1 -9  -12 10 o 72.061  2.1348 52.173  3.0731  50.750  4.2249  53.771  4.4783  71.026  2.9742 73.096  3.0633 -2.069717      4.269594  
1 1 1 -9  -12 11 o 54.587  1.6204 29.899  1.7681  30.464  2.5496  29.376  2.4541  55.081  2.3144 54.092  2.2684 0.9883041      3.240746  
1 1 1 -9  -12 12 o 30.377  1.3714 9.2575  0.8331  9.2780  1.1892  9.2377  1.1674  30.410  1.9553 30.345  1.9236 0.6456566E-01  2.742873  
1 1 1 -9  -12 13 f 79.263  3.3770 64.029  5.3422  61.638  7.2748  66.826  7.8702  77.696  4.6816 80.831  4.8683 -3.135643      6.754076  
1 1 1 -9  -12 14 o 36.702  1.3706 13.753  0.9743  14.555  1.2537  12.529  1.5482  38.097  1.6454 35.307  2.1925 2.789932       2.741294  
1 1 1 -9  -12 15 o 42.545  1.2796 18.148  1.0876  18.689  1.5829  17.665  1.4969  43.142  1.8345 41.948  1.7843 1.193935       2.559115  
1 1 1 -9  -12 16 o 29.076  0.9264 8.4771  0.5387  8.5391  0.7616  8.4150  0.7621  29.183  1.3049 28.969  1.3153 0.2133255      1.852757  
1 1 1 -9  -12 17 o 67.177  2.0145 45.685  2.7013  43.987  3.6826  47.662  3.9744  65.848  2.7963 68.506  2.9007 -2.657784      4.029064  
1 1 1 -9  -12 18 o 17.677  1.2641 3.5757  0.3610  2.4050  0.7088  3.9857  0.4195  15.415  2.2989 19.939  1.0519 -4.524015      2.528152  
1 1 1 -9  -12 19 f 11.779  0.9183 0.0000  0.0000  ?       ?       1.3908  0.2163  ?       ?      11.779  0.9183 ?              ?         
1 1 1 -9  -12 20 o 45.282  1.9338 21.006  1.7505  21.420  2.5220  20.621  2.4316  45.702  2.7592 44.862  2.7102 0.8404846      3.867576  
1 1 1 -9  -12 21 o 11.938  0.9336 1.4304  0.2229  1.4304  0.2229  ?       ?       11.938  0.9336 ?       ?      ?              ?         
1 1 1 -9  -12 22 o 3.0007  0.8995 -0.0281 0.0992  -0.1290 0.1398  0.0740  0.1407  2.4852  1.1572 3.5162  1.3775 -1.031032      1.799040  
1 1 1 -9  -12 23 f 26.894  1.2406 0.0000  0.0000  ?       ?       7.3037  0.6673  ?       ?      26.894  1.2406 ?              ?         
1 1 1 -9  -12 24 o 18.614  0.7384 3.4921  0.2748  3.5766  0.3878  3.4068  0.3895  18.843  1.0290 18.386  1.0592 0.4567795      1.476761  
1 1 1 -9  -12 25 o 11.786  0.9999 0.0000  0.0000  ?       ?       1.4000  0.2357  ?       ?      11.786  0.9999 ?              ?         
1 1 1 -9  -12 26 o 13.142  0.6916 1.7295  0.1810  1.5978  0.2424  1.8953  0.2720  12.583  0.9632 13.700  0.9926 -1.117480      1.383113  
1 1 1 -9  -12 27 f 11.630  0.7079 1.3673  0.1644  1.3056  0.2259  1.4368  0.2398  11.353  0.9951 11.907  1.0070 -0.5546789     1.415727  
1 1 1 -9  -12 28 o 6.0255  1.5782 0.3681  0.1951  -0.9020 0.8770  0.4342  0.2001  5.7109  2.7314 6.3402  1.5817 -0.6292567     3.156305  
1 1 1 -9  -12 29 o 10.569  2.2979 1.3119  0.5125  1.8322  0.8826  1.0472  0.6295  11.846  3.4914 9.2926  2.9886 2.553834       4.595846  
1 1 1 -9  -12 30 o 15.478  1.0659 0.0000  0.0000  ?       ?       2.4751  0.3300  ?       ?      15.478  1.0659 ?              ?         
1 1 1 -9  -12 31 o 11.263  0.7740 1.3148  0.1736  1.4813  0.2496  1.1588  0.2416  11.972  1.0424 10.554  1.1445 1.418309       1.548085  
1 1 1 -9  -12 33 o 5.1007  0.9635 0.2218  0.1517  0.6019  0.1940  -0.3770 0.2434  7.3986  1.3617 2.8028  1.3635 4.595766       1.927034  
1 1 1 -9  -12 34 o 4.3850  1.1761 0.1528  0.1423  0.0723  0.1829  0.2766  0.2267  3.7014  1.5271 5.0687  1.7892 -1.367248      2.352269  
1 1 1 -9  -12 35 o 3.3619  1.4568 0.0149  0.1808  0.0149  0.1808  ?       ?       3.3619  1.4568 ?       ?      ?              ?         
1 1 1 -9  -11 2  o 93.251  2.7660 87.606  5.1515  85.152  7.0651  90.392  7.5274  91.873  3.8451 94.629  3.9773 -2.756050      5.532055  
1 1 1 -9  -11 3  o 95.107  2.8222 91.302  5.3675  92.096  7.6671  90.539  7.5167  95.508  4.0139 94.707  3.9684 0.8009186      5.644391  
1 1 1 -9  -11 4  o 87.260  2.5829 76.731  4.5072  76.133  6.3200  77.350  6.4298  86.917  3.6357 87.602  3.6699 -0.6855774     5.165854  
1 1 1 -9  -11 5  o 58.773  1.7360 34.622  2.0388  33.728  2.8131  35.611  2.9591  57.977  2.4261 59.569  2.4838 -1.591919      3.472032  
1 1 1 -9  -11 6  o 26.898  0.8296 7.2373  0.4460  7.1447  0.6191  7.3373  0.6432  26.719  1.1585 27.076  1.1878 -0.3572063     1.659168  
1 1 1 -9  -11 7  o 80.168  2.3721 64.675  3.8026  63.922  5.3149  65.464  5.4427  79.693  3.3346 80.643  3.3746 -0.9492340     4.744184  
1 1 1 -9  -11 8  o 61.387  1.8159 37.830  2.2294  37.842  3.1526  37.818  3.1532  61.397  2.5674 61.377  2.5687 0.1984024E-01  3.631802  
1 1 1 -9  -11 9  o 155.122 4.6726 246.928 14.496  246.489 20.463  247.371 20.539  154.988 6.6016 155.257 6.6144 -0.2693329     9.345127  
1 1 1 -9  -11 10 o 114.542 3.4101 132.903 7.8069  130.176 10.808  135.877 11.288  113.332 4.7685 115.752 4.8761 -2.419952      6.820178  
1 1 1 -9  -11 11 o 74.239  2.1995 55.419  3.2656  55.843  4.6519  55.006  4.5854  74.518  3.1213 73.961  3.0999 0.5575714      4.399091  
1 1 1 -9  -11 12 o 8.2116  1.0566 0.0000  0.0000  ?       ?       0.6748  0.1735  ?       ?      8.2116  1.0566 ?              ?         
1 1 1 -9  -11 13 o 37.148  1.1239 13.679  0.8284  12.736  1.0917  14.959  1.2719  35.657  1.5309 38.639  1.6458 -2.982304      2.247743  
1 1 1 -9  -11 14 o 64.068  1.9027 41.299  2.4378  40.896  3.4167  41.716  3.4794  63.752  2.6797 64.384  2.7020 -0.6326408     3.805497  
1 1 1 -9  -11 15 o 60.022  2.5529 36.486  3.0640  36.878  4.3833  36.112  4.2848  60.332  3.6326 59.712  3.5879 0.6207809      5.105787  
1 1 1 -9  -11 16 o 54.797  2.3449 30.151  2.5538  28.270  3.3901  32.618  3.8831  52.860  3.2067 56.735  3.4221 -3.874538      4.689749  
1 1 1 -9  -11 17 o 88.480  2.6600 79.899  4.7064  78.911  6.5828  80.932  6.7313  87.929  3.7433 89.030  3.7804 -1.100571      5.320075  
1 1 1 -9  -11 18 o 30.029  0.9740 9.0455  0.5840  9.0967  0.8518  9.0001  0.8022  30.106  1.4148 29.951  1.3391 0.1545963      1.948021  
1 1 1 -9  -11 19 o 44.908  1.3632 20.340  1.2244  20.171  1.7284  20.510  1.7347  44.720  1.9324 45.096  1.9234 -0.3758316     2.726448  
1 1 1 -9  -11 20 o 34.734  1.0999 12.151  0.7639  11.901  1.0848  12.397  1.0759  34.376  1.5779 35.092  1.5329 -0.7151680     2.199878  
1 1 1 -9  -11 21 o 33.242  1.0525 11.132  0.6996  10.851  0.9787  11.425  1.0005  32.813  1.4913 33.671  1.4857 -0.8576965     2.105092  
1 1 1 -9  -11 22 o 10.808  0.7924 1.1927  0.1678  1.4522  0.2357  0.9262  0.2389  12.025  0.9802 9.5908  1.2454 2.434280       1.584886  
1 1 1 -9  -11 23 o 19.682  0.7562 3.8401  0.2951  3.4857  0.3874  4.3301  0.4555  18.619  1.0402 20.745  1.0977 -2.126543      1.512330  
1 1 1 -9  -11 24 o 12.686  0.7028 1.6113  0.1771  1.9005  0.2601  1.3616  0.2417  13.745  0.9462 11.628  1.0393 2.117833       1.405516  
1 1 1 -9  -11 25 o 5.6652  1.3289 0.3383  0.1481  0.3383  0.1481  ?       ?       5.6652  1.3289 ?       ?      ?              ?         
1 1 1 -9  -11 26 o 10.738  0.9643 1.1629  0.2071  1.1629  0.2071  ?       ?       10.738  0.9643 ?       ?      ?              ?         
1 1 1 -9  -11 27 o 18.305  0.7688 3.3857  0.2810  3.6273  0.4102  3.1719  0.3858  18.919  1.0841 17.690  1.0904 1.228750       1.537604  
1 1 1 -9  -11 28 o 8.4888  1.3699 0.0000  0.0000  ?       ?       0.7414  0.2326  ?       ?      8.4888  1.3699 ?              ?         
1 1 1 -9  -11 29 o 26.950  0.9592 7.4655  0.5142  7.7286  0.7737  7.2574  0.6881  27.337  1.4151 26.562  1.2953 0.7751923      1.918447  
1 1 1 -9  -11 30 o 7.0927  2.1800 0.2875  0.5571  0.2488  0.9520  0.3076  0.6871  7.3671  3.2612 6.8182  2.8937 0.5488749      4.359929  
1 1 1 -9  -11 31 o 4.0927  1.6329 0.1093  0.2010  0.1093  0.2010  ?       ?       4.0927  1.6329 ?       ?      ?              ?         
1 1 1 -9  -11 32 o 4.4657  1.6931 0.1757  0.2082  0.1757  0.2082  ?       ?       4.4657  1.6931 ?       ?      ?              ?         
1 1 1 -9  -11 33 o 6.9013  1.1294 0.5530  0.1639  0.7835  0.2251  0.2929  0.2391  8.5746  1.3125 5.2280  1.8385 3.346587       2.258895  
1 1 1 -9  -11 34 o 5.5885  1.1834 0.3440  0.1620  0.5731  0.2253  0.0983  0.2332  7.0432  1.6301 4.1337  1.7161 2.909438       2.366883  
1 1 1 -9  -10 1  o 28.562  1.2114 7.9754  0.6785  7.2490  0.8633  9.1489  1.0972  26.905  1.6043 30.220  1.8154 -3.314903      2.422709  
1 1 1 -9  -10 2  f 105.202 6.3038 113.031 13.264  113.031 13.264  ?       ?       105.202 6.3038 ?       ?      ?              ?         
1 1 1 -9  -10 3  o 73.705  3.0898 54.652  4.5406  57.500  6.7480  52.296  6.1380  75.435  4.4727 71.975  4.2640 3.460487       6.179531  
1 1 1 -9  -10 4  o 55.920  1.6529 31.323  1.8469  30.584  2.5478  32.142  2.6812  55.228  2.3067 56.613  2.3680 -1.385014      3.305784  
1 1 1 -9  -10 5  o 68.625  2.0266 47.265  2.7803  46.454  3.8660  48.135  4.0015  68.018  2.8419 69.233  2.8899 -1.215324      4.053133  
1 1 1 -9  -10 6  o 70.073  2.0730 49.316  2.9052  49.245  4.1080  49.387  4.1092  70.022  2.9333 70.123  2.9300 -0.1011810     4.145996  
1 1 1 -9  -10 7  o 75.143  2.2212 56.741  3.3378  56.223  4.6787  57.279  4.7631  74.795  3.1277 75.491  3.1548 -0.6954346     4.442406  
1 1 1 -9  -10 8  o 137.695 4.1095 192.774 11.310  188.815 15.659  197.091 16.353  136.245 5.7468 139.145 5.8761 -2.900467      8.219101  
1 1 1 -9  -10 9  o 33.867  1.0264 11.464  0.6944  11.117  0.9544  11.854  1.0122  33.324  1.4320 34.410  1.4708 -1.085846      2.052766  
1 1 1 -9  -10 10 o 66.544  1.9665 44.420  2.6151  43.300  3.6111  45.654  3.7921  65.667  2.7495 67.421  2.8123 -1.754562      3.933036  
1 1 1 -9  -10 11 o 25.175  0.8226 6.3101  0.4130  5.8974  0.5596  6.8040  0.6122  24.275  1.1525 26.074  1.1739 -1.798754      1.645124  
1 1 1 -9  -10 12 o 92.227  2.7386 85.799  5.0505  84.673  7.0573  86.982  7.2308  91.611  3.8518 92.843  3.8941 -1.231575      5.477260  
1 1 1 -9  -10 13 o 31.013  0.9714 9.6076  0.6013  9.9507  0.8837  9.3117  0.8207  31.527  1.4015 30.499  1.3454 1.027700       1.942749  
1 1 1 -9  -10 14 o 38.180  1.1617 14.569  0.8858  13.991  1.2145  15.227  1.2949  37.373  1.6249 38.987  1.6606 -1.614220      2.323338  
1 1 1 -9  -10 15 o 69.141  2.0560 48.100  2.8417  47.199  3.9441  49.072  4.0978  68.473  2.8800 69.809  2.9350 -1.336082      4.112013  
1 1 1 -9  -10 16 o 68.799  2.0467 47.320  2.7983  44.430  3.7133  51.119  4.2570  66.406  2.7959 71.191  2.9899 -4.784683      4.093455  
1 1 1 -9  -10 17 o 75.100  3.2146 57.246  4.7984  53.780  6.3728  61.784  7.2917  72.553  4.3918 77.647  4.6954 -5.093628      6.429248  
1 1 1 -9  -10 18 o 46.944  2.0429 22.312  1.9180  22.090  2.7156  22.534  2.7092  46.707  2.9071 47.181  2.8710 -0.4739990     4.085815  
1 1 1 -9  -10 19 o 44.911  1.3687 20.154  1.2232  18.826  1.6329  21.852  1.8465  43.246  1.8879 46.576  1.9822 -3.330421      2.737384  
1 1 1 -9  -10 20 o 42.133  1.8088 0.0000  0.0000  ?       ?       17.893  1.5242  ?       ?      42.133  1.8088 ?              ?         
1 1 1 -9  -10 21 f 16.045  0.7341 2.5861  0.2353  2.4928  0.3375  2.6744  0.3282  15.762  1.0706 16.329  1.0048 -0.5674477     1.468277  
1 1 1 -9  -10 22 o 47.602  1.4600 23.010  1.3888  23.384  2.0112  22.670  1.9202  47.959  2.0968 47.245  2.0321 0.7142067      2.919948  
1 1 1 -9  -10 23 o 31.559  1.3643 10.134  0.8610  10.287  1.2303  9.9880  1.2053  31.790  1.9351 31.328  1.9237 0.4614182      2.728643  
1 1 1 -9  -10 24 o 24.237  0.9570 5.8990  0.4468  6.0904  0.7442  5.7911  0.5587  24.508  1.5182 23.966  1.1655 0.5419979      1.914011  
1 1 1 -9  -10 25 o 5.8499  1.5096 0.3606  0.1777  0.3606  0.1777  ?       ?       5.8499  1.5096 ?       ?      ?              ?         
1 1 1 -9  -10 26 o 10.961  1.1354 0.0000  0.0000  ?       ?       1.2138  0.2489  ?       ?      10.961  1.1354 ?              ?         
1 1 1 -9  -10 27 o 2.4900  1.2167 -0.3751 0.2008  -0.3751 0.2008  ?       ?       2.4900  1.2167 ?       ?      ?              ?         
1 1 1 -9  -10 28 o 28.332  0.9939 8.2522  0.5623  8.0792  0.8132  8.4107  0.7783  28.023  1.4510 28.642  1.3586 -0.6186104     1.987796  
1 1 1 -9  -10 29 o 13.866  0.7790 1.8964  0.2124  1.6031  0.2721  2.3539  0.3398  12.543  1.0845 15.190  1.1186 -2.646882      1.558006  
1 1 1 -9  -10 30 o 2.7145  1.3052 -0.2855 0.2071  -0.2855 0.2071  ?       ?       2.7145  1.3052 ?       ?      ?              ?         
1 1 1 -9  -10 31 o 7.0478  2.1678 0.3058  0.5659  0.1871  0.9117  0.3802  0.7218  7.0762  3.1567 7.0195  2.9719 0.5670977E-01  4.335588  
1 1 1 -9  -10 32 o 10.675  1.3801 0.0000  0.0000  ?       ?       1.2121  0.2946  ?       ?      10.675  1.3801 ?              ?         
1 1 1 -9  -10 33 o 10.915  0.9623 1.3072  0.2025  1.6151  0.2795  0.9668  0.2939  12.417  1.1253 9.4120  1.5612 3.005422       1.924513  
1 1 1 -9  -10 34 o 9.3927  1.0476 0.9155  0.1894  0.7680  0.2325  1.2070  0.3268  8.3909  1.3851 10.395  1.5721 -2.003757      2.095269  
1 1 1 -9  -10 35 o 6.1862  1.3270 0.4529  0.1755  0.3807  0.2246  0.5660  0.2812  5.6426  1.7822 6.7299  1.9666 -1.087298      2.653976  
1 1 1 -9  -9  1  o 58.961  1.7435 34.826  2.0543  33.939  2.8353  35.806  2.9805  58.174  2.4369 59.749  2.4942 -1.574635      3.487055  
1 1 1 -9  -9  2  f 53.143  2.2189 28.305  2.3584  28.305  2.3584  ?       ?       53.143  2.2189 ?       ?      ?              ?         
1 1 1 -9  -9  3  o 42.801  1.2693 18.288  1.0839  17.581  1.4723  19.125  1.6016  41.901  1.7569 43.701  1.8325 -1.799023      2.538608  
1 1 1 -9  -9  4  o 62.227  1.8382 38.807  2.2868  38.019  3.1777  39.655  3.2935  61.573  2.5804 62.881  2.6188 -1.308105      3.676488  
1 1 1 -9  -9  5  o 71.768  2.5703 52.534  3.5706  48.633  5.7104  55.039  4.5754  69.495  4.1085 74.042  3.0897 -4.547150      5.140654  
1 1 1 -9  -9  6  o 73.729  3.0853 54.770  4.5481  55.563  6.5285  54.022  6.3397  74.243  4.3967 73.215  4.3295 1.027893       6.170536  
1 1 1 -9  -9  7  o 71.003  2.9654 50.752  4.2087  49.730  5.8355  51.860  6.0759  70.263  4.1526 71.742  4.2346 -1.478508      5.930888  
1 1 1 -9  -9  8  o 61.766  1.8276 38.262  2.2576  38.125  3.1852  38.400  3.2004  61.655  2.5831 61.877  2.5861 -0.2220421     3.655162  
1 1 1 -9  -9  9  f 42.908  1.2799 18.354  1.0944  19.404  1.6337  17.500  1.4740  44.014  1.8558 41.803  1.7630 2.211712       2.559767  
1 1 1 -9  -9  10 o 50.780  1.5208 25.817  1.5437  25.048  2.1388  26.654  2.2302  49.992  2.1391 51.569  2.1624 -1.576939      3.041674  
1 1 1 -9  -9  11 o 48.229  1.4407 23.302  1.3893  22.873  1.9412  23.751  1.9894  47.775  2.0316 48.683  2.0432 -0.9078484     2.881329  
1 1 1 -9  -9  12 o 31.060  0.9650 9.6428  0.5989  9.3529  0.8247  9.9663  0.8711  30.567  1.3490 31.553  1.3804 -0.9858379     1.930099  
1 1 1 -9  -9  13 o 86.213  2.5605 74.288  4.3881  69.699  5.8296  80.288  6.6653  83.187  3.5039 89.239  3.7345 -6.052383      5.120938  
1 1 1 -9  -9  14 o 67.347  1.9983 45.417  2.6845  43.583  3.6402  47.603  3.9746  65.869  2.7632 68.826  2.8874 -2.956688      3.996579  
1 1 1 -9  -9  15 o 11.293  0.7801 1.2770  0.1760  1.3469  0.2495  1.2076  0.2483  11.602  1.0754 10.985  1.1304 0.6166553      1.560253  
1 1 1 -9  -9  16 o 27.949  0.9206 7.7821  0.5121  8.2037  0.7709  7.4491  0.6850  28.622  1.3466 27.276  1.2557 1.345499       1.841277  
1 1 1 -9  -9  17 o 40.494  1.2344 16.446  0.9997  16.406  1.4176  16.486  1.4100  40.444  1.7525 40.544  1.7388 -0.9974670E-01 2.468800  
1 1 1 -9  -9  18 o 58.523  1.7534 34.470  2.0510  35.114  2.9627  33.878  2.8423  59.042  2.5089 58.004  2.4501 1.038708       3.506814  
1 1 1 -9  -9  19 o 11.395  1.6990 0.5691  0.4637  3.1836  0.8810  -0.4328 0.5454  17.755  2.4810 5.0354  2.3217 12.71958       3.397927  
1 1 1 -9  -9  20 o 21.472  1.1328 0.0000  0.0000  ?       ?       4.6221  0.4865  ?       ?      21.472  1.1328 ?              ?         
1 1 1 -9  -9  21 o 35.717  1.1372 12.846  0.8122  12.789  1.1561  12.901  1.1414  35.637  1.6220 35.797  1.5943 -0.1600113     2.274385  
1 1 1 -9  -9  22 o 34.617  1.1048 12.049  0.7631  12.509  1.1262  11.657  1.0376  35.221  1.5987 34.013  1.5253 1.208145       2.209612  
1 1 1 -9  -9  23 o 12.241  0.8080 1.4959  0.1966  1.4134  0.2613  1.6034  0.2984  11.858  1.1020 12.625  1.1819 -0.7671652     1.615918  
1 1 1 -9  -9  24 o 6.6218  1.2764 0.4222  0.1685  0.3247  0.2072  0.6128  0.2897  5.6327  1.6986 7.6109  1.9057 -1.978190      2.552879  
1 1 1 -9  -9  25 o 16.396  1.1709 2.7124  0.3839  2.7124  0.3839  ?       ?       16.396  1.1709 ?       ?      ?              ?         
1 1 1 -9  -9  26 o 3.6264  1.1258 -0.0440 0.1544  0.0038  0.1932  -0.1285 0.2567  3.5961  1.5306 3.6567  1.6514 -0.6059384E-01 2.251634  
1 1 1 -9  -9  28 o 11.928  0.8302 1.4420  0.1977  1.3602  0.2700  1.5365  0.2902  11.566  1.1674 12.290  1.1806 -0.7241669     1.660325  
1 1 1 -9  -9  29 o 6.1119  1.8338 0.4001  0.2419  0.4001  0.2419  ?       ?       6.1119  1.8338 ?       ?      ?              ?         
1 1 1 -9  -9  30 o 10.612  1.3573 0.0000  0.0000  ?       ?       1.1685  0.2881  ?       ?      10.612  1.3573 ?              ?         
1 1 1 -9  -9  31 o 4.9007  1.7208 -0.4413 0.2640  0.0749  0.9407  -0.4854 0.2751  6.9079  3.1367 2.8935  1.4162 4.014355       3.441601  
1 1 1 -9  -9  32 f 5.1456  1.6421 0.0015  0.2278  -0.0311 0.2415  0.2659  0.6870  3.7400  1.6507 6.5512  2.8393 -2.811183      3.284227  
1 1 1 -9  -9  33 o 2.4182  1.2064 -0.5883 0.2379  -0.5883 0.2379  ?       ?       2.4182  1.2064 ?       ?      ?              ?         
1 1 1 -9  -9  34 o 17.848  1.2147 0.0000  0.0000  ?       ?       3.3843  0.4336  ?       ?      17.848  1.2147 ?              ?         
1 1 1 -9  -9  35 o 4.5282  1.9420 0.0000  0.0000  ?       ?       0.1048  0.3152  ?       ?      4.5282  1.9420 ?              ?         
1 1 1 -9  -8  1  o 120.503 3.5729 146.502 8.6043  143.153 11.889  150.186 12.469  119.073 4.9922 121.934 5.1128 -2.860977      7.145846  
1 1 1 -9  -8  2  o 42.049  1.5415 17.188  1.1766  16.509  1.3840  18.959  2.2348  40.609  1.7040 43.489  2.5694 -2.880138      3.083065  
1 1 1 -9  -8  3  o 111.120 3.2858 124.428 7.3017  125.430 10.413  123.459 10.242  111.557 4.6670 110.684 4.6266 0.8729019      6.571625  
1 1 1 -9  -8  4  o 124.144 3.6761 155.571 9.1261  154.055 12.782  157.147 13.035  123.533 5.1734 124.755 5.2241 -1.221977      7.352203  
1 1 1 -9  -8  5  o 44.724  1.3274 19.888  1.1810  18.756  1.5753  21.341  1.7848  43.283  1.8197 46.165  1.9330 -2.882179      2.654799  
1 1 1 -9  -8  6  o 110.217 3.2611 122.385 7.1880  121.602 10.101  123.188 10.231  109.862 4.5971 110.571 4.6265 -0.7092285     6.522104  
1 1 1 -9  -8  7  o 137.568 4.0852 191.467 11.237  194.174 16.118  188.907 15.674  138.503 5.8187 136.634 5.7357 1.868210       8.170439  
1 1 1 -9  -8  8  o 161.434 4.8184 265.077 15.556  263.653 21.882  266.531 22.120  161.004 6.7956 161.865 6.8329 -0.8615112     9.636803  
1 1 1 -9  -8  9  o 12.905  0.7775 1.4072  0.1844  2.5817  0.3484  0.9504  0.2173  16.064  1.0843 9.7465  1.1146 6.317595       1.555009  
1 1 1 -9  -8  10 o 74.622  3.1214 56.131  4.6585  56.273  6.6100  55.991  6.5664  74.715  4.4235 74.530  4.4053 0.1852341      6.242872  
1 1 1 -9  -8  11 o 8.6576  0.9539 0.7601  0.1502  0.1993  0.1950  1.5792  0.2357  4.7513  1.6613 12.564  0.9379 -7.812686      1.907732  
1 1 1 -9  -8  12 o 72.139  2.1413 52.259  3.0885  52.998  4.4347  51.562  4.3038  72.632  3.0529 71.647  3.0035 0.9852066      4.282632  
1 1 1 -9  -8  13 o 90.889  2.6937 83.231  4.8959  82.432  6.8586  84.062  6.9910  90.447  3.7915 91.330  3.8273 -0.8831940     5.387358  
1 1 1 -9  -8  14 o 56.373  1.6770 31.752  1.8849  30.332  2.5476  33.470  2.8017  54.990  2.3164 57.756  2.4255 -2.766098      3.353962  
1 1 1 -9  -8  15 o 16.430  1.0516 0.0000  0.0000  ?       ?       2.7013  0.3456  ?       ?      16.430  1.0516 ?              ?         
1 1 1 -9  -8  16 o 21.582  1.1401 0.0000  0.0000  ?       ?       4.6617  0.4921  ?       ?      21.582  1.1401 ?              ?         
1 1 1 -9  -8  17 o 53.446  1.6071 28.612  1.7150  27.445  2.3434  29.957  2.5165  52.280  2.2413 54.613  2.3040 -2.333607      3.214265  
1 1 1 -9  -8  18 o 17.738  1.0985 0.0000  0.0000  ?       ?       3.1502  0.3897  ?       ?      17.738  1.0985 ?              ?         
1 1 1 -9  -8  19 o 40.538  1.2471 16.491  1.0106  16.697  1.4563  16.300  1.4035  40.780  1.7856 40.296  1.7415 0.4839439      2.494221  
1 1 1 -9  -8  20 o 22.560  1.4790 4.2703  0.5996  7.3716  1.2255  3.2941  0.6875  27.028  2.2671 18.092  1.9001 8.936213       2.958060  
1 1 1 -9  -8  21 o 58.359  1.7640 34.490  2.0561  35.596  3.0039  33.514  2.8204  59.225  2.5360 57.494  2.4528 1.730873       3.528085  
1 1 1 -9  -8  22 o 35.483  1.1395 12.683  0.8070  12.752  1.1820  12.622  1.1044  35.565  1.6617 35.401  1.5598 0.1638794      2.279087  
1 1 1 -9  -8  23 o 17.304  0.8135 2.9747  0.2797  3.4766  0.4203  2.5757  0.3748  18.600  1.1298 16.007  1.1707 2.593323       1.626947  
1 1 1 -9  -8  24 o 21.080  1.1389 0.0000  0.0000  ?       ?       4.4712  0.4801  ?       ?      21.080  1.1389 ?              ?         
1 1 1 -9  -8  25 o 9.9527  1.2071 1.0820  0.2305  2.0307  0.3400  0.2748  0.3136  14.186  1.1983 5.7198  2.0959 8.465801       2.414264  
1 1 1 -9  -8  26 o 16.253  1.2318 2.6713  0.4004  2.6713  0.4004  ?       ?       16.253  1.2318 ?       ?      ?              ?         
1 1 1 -9  -8  27 o 9.9172  0.9978 1.0117  0.1956  1.1085  0.2661  0.8980  0.2884  10.454  1.2724 9.3799  1.5373 1.074569       1.995625  
1 1 1 -9  -8  29 o 5.3224  1.9817 0.0000  0.0000  ?       ?       0.2441  0.2821  ?       ?      5.3224  1.9817 ?              ?         
1 1 1 -9  -8  30 o 10.378  1.0218 1.1322  0.2089  1.2851  0.2868  0.9596  0.3048  11.173  1.2833 9.5820  1.5903 1.591393       2.043546  
1 1 1 -9  -8  32 o 12.183  3.0542 0.0000  0.0000  ?       ?       1.9516  0.7435  ?       ?      12.183  3.0542 ?              ?         
1 1 1 -9  -8  33 o 10.837  3.1791 0.0000  0.0000  ?       ?       1.6644  0.7334  ?       ?      10.837  3.1791 ?              ?         
1 1 1 -9  -8  34 o 11.093  1.1056 1.3850  0.2332  1.5930  0.3176  1.1415  0.3437  12.218  1.2996 9.9668  1.7890 2.251614       2.211242  
1 1 1 -9  -8  35 o 5.7564  1.2290 0.1753  0.2100  -0.3380 0.2788  0.8477  0.3191  3.1330  1.5084 8.3797  1.9408 -5.246666      2.458042  
1 1 1 -9  -7  1  f 87.238  3.6537 76.708  6.3706  75.184  8.8182  78.371  9.2135  86.342  5.1066 88.135  5.2269 -1.793114      7.307369  
1 1 1 -9  -7  2  o 134.255 5.6788 183.556 15.237  179.590 21.073  187.900 22.058  132.767 7.9362 135.743 8.1247 -2.976608      11.35754  
1 1 1 -9  -7  3  o 98.712  4.1377 98.307  8.1643  96.411  11.319  100.364 11.787  97.730  5.7910 99.694  5.9116 -1.963997      8.275473  
1 1 1 -9  -7  4  o 90.170  2.6566 81.589  4.7897  80.465  6.6821  82.777  6.8691  89.534  3.7316 90.806  3.7823 -1.272530      5.313263  
1 1 1 -9  -7  5  o 52.515  1.5533 27.612  1.6313  27.410  2.2927  27.819  2.3217  52.321  2.1910 52.709  2.2024 -0.3887253     3.106575  
1 1 1 -9  -7  6  o 60.554  1.7904 36.606  2.1624  35.115  2.9309  38.386  3.2034  59.209  2.4751 61.900  2.5876 -2.691601      3.580720  
1 1 1 -9  -7  7  o 147.284 4.3690 218.506 12.833  209.428 17.376  229.400 19.034  143.967 6.0347 150.600 6.3194 -6.633575      8.737991  
1 1 1 -9  -7  8  o 108.960 3.2189 119.477 7.0143  120.143 9.9743  118.825 9.8660  109.259 4.5646 108.662 4.5398 0.5969849      6.437770  
1 1 1 -9  -7  9  o 26.124  0.8580 6.8092  0.4476  6.4167  0.6149  7.2518  0.6529  25.325  1.2141 26.922  1.2126 -1.597635      1.715908  
1 1 1 -9  -7  10 o 70.064  2.0720 49.096  2.8968  47.214  3.9384  51.315  4.2756  68.610  2.8702 71.519  2.9892 -2.908806      4.144030  
1 1 1 -9  -7  11 o 70.240  2.9377 49.665  4.1269  49.787  5.8427  49.545  5.8298  70.326  4.1540 70.155  4.1550 0.1712570      5.875365  
1 1 1 -9  -7  12 o 36.742  1.5553 13.511  1.1416  13.183  1.5716  13.877  1.6612  36.272  2.1665 37.212  2.2321 -0.9399719     3.110570  
1 1 1 -9  -7  13 o 55.669  1.6584 30.894  1.8385  29.253  2.4657  32.950  2.7591  54.017  2.2823 57.321  2.4067 -3.303699      3.316809  
1 1 1 -9  -7  14 o 22.832  0.8234 5.2014  0.3754  4.8325  0.5162  5.6155  0.5470  21.975  1.1744 23.689  1.1545 -1.713749      1.646871  
1 1 1 -9  -7  15 o 61.276  1.8236 37.656  2.2332  36.775  3.0882  38.620  3.2332  60.528  2.5511 62.023  2.6065 -1.494572      3.647130  
1 1 1 -9  -7  16 o 42.871  1.3183 18.304  1.1260  17.184  1.5136  19.692  1.6849  41.413  1.8274 44.329  1.9005 -2.915878      2.636533  
1 1 1 -9  -7  17 f 60.401  1.8050 36.476  2.1733  34.712  2.9330  38.624  3.2364  58.795  2.4943 62.007  2.6097 -3.211979      3.610001  
1 1 1 -9  -7  18 o 48.480  1.4666 23.595  1.4219  23.597  2.0232  23.592  1.9988  48.481  2.0865 48.479  2.0615 0.2861023E-02  2.933178  
1 1 1 -9  -7  19 o 17.564  1.2882 0.0000  0.0000  ?       ?       3.0905  0.4525  ?       ?      17.564  1.2882 ?              ?         
1 1 1 -9  -7  20 o 30.885  1.2718 9.8028  0.7612  10.643  0.9894  8.5842  1.1916  32.566  1.5191 29.205  2.0401 3.360584       2.543584  
1 1 1 -9  -7  21 o 40.353  1.8562 16.218  1.4722  18.040  2.3534  15.047  1.8871  42.146  2.7920 38.560  2.4469 3.586262       3.712485  
1 1 1 -9  -7  22 o 14.413  0.8928 2.0709  0.2561  1.9347  0.3423  2.2441  0.3861  13.881  1.2332 14.946  1.2915 -1.065825      1.785690  
1 1 1 -9  -7  23 o 21.080  0.9125 4.4688  0.3847  4.5562  0.5471  4.3834  0.5410  21.284  1.2852 20.876  1.2957 0.4084721      1.824958  
1 1 1 -9  -7  24 o 10.780  1.1554 1.2513  0.2238  1.9257  0.3232  0.6309  0.3100  13.833  1.1683 7.7268  1.9936 6.106614       2.310723  
1 1 1 -9  -7  25 o 32.013  1.0806 10.344  0.6905  9.6297  0.9426  11.170  1.0142  30.825  1.5290 33.200  1.5274 -2.374912      2.161185  
1 1 1 -9  -7  26 f 17.609  0.9658 3.0211  0.3290  2.7068  0.4078  3.6063  0.5565  16.366  1.2459 18.852  1.4760 -2.485313      1.931597  
1 1 1 -9  -7  27 o 19.291  1.2517 0.0000  0.0000  ?       ?       3.7682  0.4829  ?       ?      19.291  1.2517 ?              ?         
1 1 1 -9  -7  28 o 14.044  1.2626 2.0048  0.3547  2.0048  0.3547  ?       ?       14.044  1.2626 ?       ?      ?              ?         
1 1 1 -9  -7  29 o 13.231  0.9167 1.7721  0.2411  1.5656  0.3216  2.0373  0.3644  12.360  1.3008 14.102  1.2921 -1.741992      1.833427  
1 1 1 -9  -7  30 o 6.2565  1.9872 0.4163  0.2790  0.4163  0.2790  ?       ?       6.2565  1.9872 ?       ?      ?              ?         
1 1 1 -9  -7  31 o 3.0523  1.4859 -0.4680 0.2900  -0.4680 0.2900  ?       ?       3.0523  1.4859 ?       ?      ?              ?         
1 1 1 -9  -7  32 o 7.8164  1.8673 0.6933  0.2883  0.6933  0.2883  ?       ?       7.8164  1.8673 ?       ?      ?              ?         
1 1 1 -9  -7  33 o 6.7660  3.2434 -0.4588 1.2546  -0.4588 1.2546  ?       ?       6.7660  3.2434 ?       ?      ?              ?         
1 1 1 -9  -7  34 o 9.8616  1.4903 1.0563  0.2939  1.0563  0.2939  ?       ?       9.8616  1.4903 ?       ?      ?              ?         
1 1 1 -9  -7  35 o 9.9131  1.1883 1.0052  0.2192  0.6306  0.2707  1.7179  0.3734  7.2949  1.8516 12.531  1.4898 -5.236275      2.376542  
1 1 1 -9  -7  36 o 4.8160  1.4156 0.1872  0.2236  0.2469  0.2788  0.0794  0.3746  4.9461  1.9384 4.6859  2.0634 0.2602196      2.831104  
1 1 1 -9  -6  1  o 34.023  1.0332 11.292  0.6905  10.150  0.8814  13.108  1.1111  31.852  1.3835 36.194  1.5349 -4.342501      2.066439  
1 1 1 -9  -6  2  o 55.856  1.6481 31.173  1.8382  30.142  2.5149  32.356  2.6935  54.868  2.2918 56.845  2.3692 -1.976711      3.296255  
1 1 1 -9  -6  3  o 84.051  2.4759 70.845  4.1621  70.972  5.8893  70.719  5.8830  84.127  3.5003 83.976  3.5028 0.1504364      4.951898  
1 1 1 -9  -6  4  o 100.530 4.2088 101.686 8.4496  105.124 12.360  98.670  11.577  102.108 6.0524 98.951  5.8501 3.157501       8.417511  
1 1 1 -9  -6  5  o 127.266 5.3539 163.804 13.610  159.179 18.693  169.021 19.855  125.382 7.4545 129.149 7.6868 -3.767685      10.70781  
1 1 1 -9  -6  6  o 68.104  2.8491 46.548  3.8803  46.124  5.4418  46.987  5.5345  67.789  4.0137 68.419  4.0446 -0.6294861     5.698147  
1 1 1 -9  -6  7  o 71.754  2.1185 51.569  3.0391  50.681  4.2296  52.518  4.3698  71.116  2.9737 72.391  3.0182 -1.275078      4.237059  
1 1 1 -9  -6  8  o 75.857  2.2380 57.404  3.3822  54.672  4.5490  60.780  5.0577  73.854  3.0797 77.860  3.2479 -4.006081      4.475924  
1 1 1 -9  -6  9  o 49.036  1.4651 24.063  1.4364  23.653  2.0030  24.497  2.0610  48.607  2.0604 49.466  2.0833 -0.8587837     2.930108  
1 1 1 -9  -6  10 o 238.257 7.2169 585.750 34.389  587.581 48.778  583.940 48.490  238.617 10.221 237.898 10.191 0.7192841      14.43372  
1 1 1 -9  -6  11 o 187.461 5.6211 358.870 21.060  351.101 29.141  367.365 30.472  185.385 7.8595 189.537 8.0385 -4.152588      11.24228  
1 1 1 -9  -6  12 o 71.562  2.9982 51.222  4.2691  48.431  5.6999  54.789  6.4430  69.371  4.1083 73.754  4.3679 -4.382240      5.996386  
1 1 1 -9  -6  13 o 142.421 6.0973 208.147 17.291  197.662 23.179  221.301 25.962  138.529 8.3661 146.314 8.8722 -7.784210      12.19452  
1 1 1 -9  -6  14 o 33.199  1.0583 10.988  0.7009  10.422  0.9503  11.664  1.0379  32.266  1.4726 34.133  1.5204 -1.867226      2.116605  
1 1 1 -9  -6  15 o 15.250  0.8431 2.3279  0.2571  2.3059  0.3668  2.3491  0.3604  15.179  1.2083 15.321  1.1761 -0.1419859     1.686160  
1 1 1 -9  -6  16 o 82.259  2.4429 68.122  4.0179  67.101  5.6040  69.202  5.7637  81.628  3.4326 82.889  3.4768 -1.260834      4.885756  
1 1 1 -9  -6  17 o 61.200  2.2250 37.741  2.5805  37.451  4.4131  37.892  3.1810  60.965  3.6194 61.436  2.5889 -0.4716873     4.449995  
1 1 1 -9  -6  18 o 47.498  1.4563 22.622  1.3821  22.952  2.0055  22.324  1.9073  47.825  2.0967 47.172  2.0217 0.6533127      2.912644  
1 1 1 -9  -6  19 o 47.436  1.4469 22.598  1.3726  22.500  1.9497  22.693  1.9327  47.333  2.0596 47.538  2.0328 -0.2053261     2.893812  
1 1 1 -9  -6  21 o 29.187  0.9992 8.5170  0.5808  8.8970  0.8691  8.2102  0.7808  29.770  1.4597 28.605  1.3648 1.165024       1.998377  
1 1 1 -9  -6  22 o 26.885  1.6244 7.3417  0.8481  7.2457  1.3691  7.4014  1.0803  26.699  2.5640 27.071  1.9953 -0.3719444     3.248862  
1 1 1 -9  -6  23 o 37.936  1.2263 14.486  0.9264  14.970  1.3853  14.095  1.2459  38.494  1.7994 37.379  1.6666 1.115543       2.452652  
1 1 1 -9  -6  24 o 20.875  0.8914 4.3832  0.3714  4.4487  0.5450  4.3264  0.5074  21.017  1.2966 20.734  1.2235 0.2829952      1.782738  
1 1 1 -9  -6  25 o 26.583  1.3545 0.0000  0.0000  ?       ?       7.1335  0.7202  ?       ?      26.583  1.3545 ?              ?         
1 1 1 -9  -6  26 o 11.967  1.1058 1.4086  0.2480  0.9557  0.3193  2.0977  0.3938  9.5385  1.7379 14.395  1.3679 -4.856060      2.211663  
1 1 1 -9  -6  27 o 33.535  1.5026 11.642  1.0069  11.481  1.3909  11.819  1.4595  33.312  2.0877 33.759  2.1616 -0.4473915     3.005162  
1 1 1 -9  -6  28 o 22.222  0.9530 5.0273  0.4235  5.0877  0.5960  4.9658  0.6017  22.361  1.3328 22.083  1.3625 0.2780266      1.905970  
1 1 1 -9  -6  29 o 7.1538  1.4326 0.4998  0.2186  0.2988  0.2770  0.8320  0.3561  5.6058  1.9780 8.7018  2.0730 -3.096002      2.865290  
1 1 1 -9  -6  30 o 3.2011  1.5301 -0.3452 0.2742  -0.3452 0.2742  ?       ?       3.2011  1.5301 ?       ?      ?              ?         
1 1 1 -9  -6  31 o 8.1599  1.4023 0.7667  0.2254  0.8193  0.2955  0.6936  0.3483  8.5776  1.7820 7.7423  2.1657 0.8353214      2.804571  
1 1 1 -9  -6  32 o 2.7276  1.3735 0.0000  0.0000  ?       ?       -0.9889 0.3406  ?       ?      2.7276  1.3735 ?              ?         
1 1 1 -9  -6  33 o 4.8091  1.7198 -2.1738 0.7062  -2.6672 1.2707  -1.9532 0.8495  5.2481  2.6448 4.3702  2.1989 0.8778687      3.439521  
1 1 1 -9  -6  34 o 3.7633  1.7752 0.0000  0.0000  ?       ?       -0.2965 0.3529  ?       ?      3.7633  1.7752 ?              ?         
1 1 1 -9  -6  35 o 5.1083  1.3911 0.0363  0.2397  -0.3919 0.3200  0.5843  0.3620  3.3426  1.6110 6.8739  2.2682 -3.531294      2.782101  
1 1 1 -9  -5  1  o 78.747  2.8803 60.981  4.1770  59.127  4.9756  65.406  7.6870  76.810  3.2389 80.683  4.7637 -3.872955      5.760509  
1 1 1 -9  -5  2  o 277.803 8.3664 790.944 46.405  764.508 63.430  821.387 68.068  272.951 11.619 282.656 12.041 -9.705658      16.73283  
1 1 1 -9  -5  3  o 202.498 6.0265 414.309 24.351  398.484 33.111  432.950 35.938  198.354 8.3464 206.642 8.6956 -8.288559      12.05307  
1 1 1 -9  -5  4  o 136.687 4.0382 187.922 11.039  188.564 15.682  187.292 15.542  136.916 5.7269 136.458 5.6948 0.4582672      8.076397  
1 1 1 -9  -5  5  o 156.981 4.6433 247.541 14.541  237.654 19.733  259.289 21.510  153.588 6.4240 160.373 6.7062 -6.785309      9.286593  
1 1 1 -9  -5  6  f 95.783  2.8237 91.717  5.3952  88.096  7.3191  96.026  7.9843  93.726  3.9045 97.840  4.0803 -4.114319      5.647470  
1 1 1 -9  -5  7  o 66.038  2.7683 43.741  3.6560  43.946  5.2021  43.542  5.1392  66.189  3.9297 65.886  3.9001 0.3029633      5.536549  
1 1 1 -9  -5  8  o 24.246  0.8452 5.8231  0.4072  5.4007  0.5398  6.3810  0.6203  23.236  1.1615 25.257  1.2280 -2.020498      1.690301  
1 1 1 -9  -5  9  o 167.758 4.9814 283.773 16.671  272.599 22.625  297.047 24.659  164.199 6.8894 171.318 7.1967 -7.119537      9.962809  
1 1 1 -9  -5  10 o 112.644 3.3280 127.558 7.4958  125.884 10.462  129.324 10.745  111.888 4.6750 113.399 4.7378 -1.510101      6.656040  
1 1 1 -9  -5  11 o 121.195 3.5890 147.920 8.6959  145.424 12.091  150.594 12.516  120.145 5.0317 122.245 5.1192 -2.101067      7.178056  
1 1 1 -9  -5  12 o 140.024 4.1629 198.299 11.652  194.346 16.158  202.581 16.818  138.587 5.8296 141.460 5.9443 -2.873047      8.325808  
1 1 1 -9  -5  13 o 65.488  1.9585 42.410  2.5395  39.006  3.3189  47.217  3.9443  62.370  2.6607 68.606  2.8746 -6.236359      3.916927  
1 1 1 -9  -5  14 o 45.830  1.9409 20.971  1.7719  19.984  2.3816  22.195  2.6519  44.633  2.6680 47.028  2.8195 -2.395123      3.881768  
1 1 1 -9  -5  15 o 79.926  2.3722 64.051  3.7832  61.501  5.1426  67.059  5.5854  78.206  3.2879 81.645  3.4205 -3.439201      4.744457  
1 1 1 -9  -5  16 o 80.291  2.3845 64.728  3.8222  62.466  5.2200  67.343  5.6121  78.791  3.3126 81.791  3.4307 -2.999748      4.768965  
1 1 1 -9  -5  17 o 141.054 5.9821 0.0000  0.0000  ?       ?       203.149 16.876  ?       ?      141.054 5.9821 ?              ?         
1 1 1 -9  -5  18 o 66.777  1.9917 44.825  2.6596  44.339  3.7282  45.329  3.7953  66.409  2.8070 67.144  2.8262 -0.7351303     3.983314  
1 1 1 -9  -5  19 o 55.755  1.6834 31.232  1.8764  30.602  2.6078  31.907  2.7020  55.175  2.3632 56.335  2.3981 -1.159832      3.366885  
1 1 1 -9  -5  20 o 71.283  2.6535 50.624  3.4743  49.111  4.1334  54.264  6.4131  69.722  2.9642 72.843  4.4020 -3.121361      5.306987  
1 1 1 -9  -5  21 o 4.3404  1.9506 0.0000  0.0000  ?       ?       -0.1723 0.3538  ?       ?      4.3404  1.9506 ?              ?         
1 1 1 -9  -5  22 o 3.8804  1.8385 0.0000  0.0000  ?       ?       -0.4654 0.3834  ?       ?      3.8804  1.8385 ?              ?         
1 1 1 -9  -5  23 o 17.697  2.2217 3.7976  0.7010  1.7967  1.1263  5.0626  0.8955  13.028  3.9668 22.366  2.0020 -9.338205      4.443342  
1 1 1 -9  -5  24 o 10.908  1.4435 1.1999  0.3149  1.1999  0.3149  ?       ?       10.908  1.4435 ?       ?      ?              ?         
1 1 1 -9  -5  25 o 25.183  0.9536 6.3869  0.4798  6.0748  0.6630  6.7301  0.6953  24.538  1.3510 25.828  1.3461 -1.290455      1.907114  
1 1 1 -9  -5  26 o 13.503  0.9892 1.8325  0.2633  1.7663  0.3418  1.9292  0.4129  13.218  1.2931 13.788  1.4974 -0.5703611     1.978472  
1 1 1 -9  -5  27 o 14.591  1.1700 2.2067  0.3308  2.3171  0.4254  2.0379  0.5262  15.102  1.4084 14.080  1.8685 1.022362       2.339904  
1 1 1 -9  -5  28 o 20.895  0.9374 4.4397  0.3914  4.4703  0.5662  4.4116  0.5417  20.957  1.3509 20.833  1.3001 0.1247120      1.874879  
1 1 1 -9  -5  29 o 3.0368  1.5121 0.0000  0.0000  ?       ?       -0.9005 0.3649  ?       ?      3.0368  1.5121 ?              ?         
1 1 1 -9  -5  30 o 21.088  0.9674 4.5837  0.4078  4.4932  0.5811  4.6716  0.5726  20.872  1.3920 21.305  1.3438 -0.4324265     1.934810  
1 1 1 -9  -5  31 o 4.3106  1.3474 -0.1780 0.2502  0.1697  0.3487  -0.5473 0.3593  5.1950  2.1200 3.4261  1.6636 1.768915       2.694766  
1 1 1 -9  -5  32 o 14.364  1.4843 0.0000  0.0000  ?       ?       2.1845  0.4264  ?       ?      14.364  1.4843 ?              ?         
1 1 1 -9  -5  33 o 7.0942  3.4040 -0.4051 1.3901  -0.4051 1.3901  ?       ?       7.0942  3.4040 ?       ?      ?              ?         
1 1 1 -9  -5  34 o 5.9819  1.8586 0.0796  0.3056  -0.0327 0.3301  0.7514  0.8076  4.2768  1.9039 7.6870  3.1925 -3.410219      3.717137  
1 1 1 -9  -4  1  o 106.910 4.4480 114.662 9.5106  114.662 9.5106  ?       ?       106.910 4.4480 ?       ?      ?              ?         
1 1 1 -9  -4  2  o 48.341  1.4384 23.362  1.3899  22.811  1.9262  23.961  2.0075  47.747  2.0171 48.935  2.0512 -1.187653      2.876834  
1 1 1 -9  -4  3  o 235.690 7.0110 562.339 33.005  546.404 45.309  580.355 48.176  232.189 9.7569 239.190 10.071 -7.000687      14.02198  
1 1 1 -9  -4  4  o 306.506 9.2039 961.323 56.402  947.538 78.553  975.993 81.033  304.298 12.907 308.714 13.124 -4.416351      18.40770  
1 1 1 -9  -4  5  o 42.748  1.2861 18.250  1.0983  17.644  1.5091  18.933  1.6014  41.995  1.7967 43.501  1.8407 -1.506622      2.572223  
1 1 1 -9  -4  6  o 127.871 3.7704 163.666 9.6178  157.163 13.051  171.394 14.228  125.112 5.2158 130.630 5.4460 -5.517799      7.540798  
1 1 1 -9  -4  7  o 71.398  2.1126 51.000  3.0147  49.756  4.1710  52.360  4.3623  70.489  2.9587 72.307  3.0165 -1.818504      4.225274  
1 1 1 -9  -4  8  o 93.659  3.9223 88.100  7.3406  85.842  10.125  90.602  10.658  92.402  5.4789 94.917  5.6142 -2.514610      7.844554  
1 1 1 -9  -4  9  o 117.951 4.9498 140.350 11.666  136.831 16.087  144.253 16.942  116.409 6.9098 119.494 7.0893 -3.085266      9.899667  
1 1 1 -9  -4  10 o 120.150 3.5539 144.888 8.5254  140.233 11.653  150.247 12.505  118.091 4.9341 122.209 5.1162 -4.118057      7.107789  
1 1 1 -9  -4  11 o 100.095 2.9563 100.593 5.9164  99.086  8.2420  102.196 8.4981  99.325  4.1490 100.865 4.2126 -1.539993      5.912695  
1 1 1 -9  -4  12 o 94.840  2.8039 90.349  5.3172  89.077  7.4218  91.691  7.6216  94.157  3.9412 95.523  3.9894 -1.366081      5.607897  
1 1 1 -9  -4  13 o 162.928 4.8646 269.519 15.829  261.439 21.704  278.701 23.136  160.368 6.7669 165.488 6.9903 -5.119385      9.729117  
1 1 1 -9  -4  14 o 74.688  2.2174 55.696  3.2982  52.839  4.4255  59.266  4.9467  72.553  3.0498 76.822  3.2195 -4.269096      4.434733  
1 1 1 -9  -4  15 o 90.999  3.8386 83.584  6.9590  79.670  9.3587  88.424  10.408  88.663  5.2777 93.335  5.5754 -4.671959      7.677186  
1 1 1 -9  -4  16 o 205.804 6.2938 441.554 25.899  435.779 36.143  447.648 37.132  204.481 8.8376 207.127 8.9635 -2.645706      12.58760  
1 1 1 -9  -4  17 o 63.975  2.6937 0.0000  0.0000  ?       ?       41.107  3.4466  ?       ?      63.975  2.6937 ?              ?         
1 1 1 -9  -4  18 o 73.801  2.2009 54.786  3.2484  54.395  4.5686  55.185  4.6197  73.536  3.1064 74.066  3.1186 -0.5299759     4.401739  
1 1 1 -9  -4  19 o 85.641  2.5609 74.186  4.3863  74.282  6.2257  74.091  6.1809  85.693  3.6325 85.589  3.6108 0.1045837      5.121859  
1 1 1 -9  -4  20 o 13.816  1.6765 0.0000  0.0000  ?       ?       1.9147  0.4633  ?       ?      13.816  1.6765 ?              ?         
1 1 1 -9  -4  21 o 48.038  1.4816 23.154  1.4184  24.218  2.1141  22.284  1.9127  49.028  2.1560 47.049  2.0327 1.978783       2.963137  
1 1 1 -9  -4  22 f 33.412  1.1222 11.223  0.7495  11.249  1.0790  11.199  1.0418  33.445  1.6131 33.378  1.5606 0.6712341E-01  2.244404  
1 1 1 -9  -4  23 o 20.172  2.2351 4.7968  0.7879  1.8895  1.1489  7.3789  1.0827  13.337  3.9956 27.007  2.0045 -13.67056      4.470170  
1 1 1 -9  -4  24 o 13.879  1.0579 1.9433  0.2929  1.9488  0.4011  1.9369  0.4289  13.905  1.4422 13.854  1.5480 0.5086422E-01  2.115748  
1 1 1 -9  -4  25 o 26.243  1.0195 6.9629  0.5337  6.8503  0.7801  7.0620  0.7317  26.032  1.4984 26.453  1.3831 -0.4202785     2.039098  
1 1 1 -9  -4  26 o 17.840  1.3547 0.0000  0.0000  ?       ?       3.2208  0.4834  ?       ?      17.840  1.3547 ?              ?         
1 1 1 -9  -4  27 o 11.944  1.4056 1.4937  0.3062  1.4930  0.3738  1.4950  0.5340  12.104  1.5442 11.784  2.3490 0.3195505      2.811115  
1 1 1 -9  -4  28 o 16.942  0.9758 2.9191  0.3302  2.8431  0.4530  3.0052  0.4823  16.713  1.3553 17.172  1.4042 -0.4587193     1.951572  
1 1 1 -9  -4  29 o 11.929  1.4160 1.4606  0.3378  1.4606  0.3378  ?       ?       11.929  1.4160 ?       ?      ?              ?         
1 1 1 -9  -4  30 o 9.1032  2.3927 0.0000  0.0000  ?       ?       0.9378  0.4414  ?       ?      9.1032  2.3927 ?              ?         
1 1 1 -9  -4  31 o 6.5121  1.5081 0.2944  0.2534  -0.0499 0.3166  0.9083  0.4228  4.2483  1.8806 8.7759  2.3580 -4.527575      3.016130  
1 1 1 -9  -4  32 o 7.8916  1.6407 0.7303  0.2756  0.6752  0.3748  0.7951  0.4068  7.5968  2.2834 8.1864  2.3567 -0.5895452     3.281457  
1 1 1 -9  -4  33 o 4.8808  1.4192 0.0046  0.2668  0.3963  0.3409  -0.6137 0.4283  6.0460  2.1883 3.7156  1.8079 2.330462       2.838495  
1 1 1 -9  -4  34 o 8.6402  2.6196 0.8472  0.6632  2.2663  1.4845  0.4933  0.7413  10.281  4.3027 6.9996  2.9893 3.281091       5.239173  
1 1 1 -9  -4  35 o 3.9668  1.2389 -0.0430 0.2037  0.1287  0.2395  -0.4909 0.3870  4.3305  1.7605 3.6032  1.7436 0.7273028      2.477792  
1 1 1 -9  -4  36 o 6.8860  1.4104 0.6534  0.2180  0.7787  0.2561  0.3237  0.4155  8.1668  1.6256 5.6051  2.3052 2.561650       2.820774  
1 1 1 -9  -3  1  o 52.373  1.9218 26.467  1.8136  25.271  2.1201  29.730  3.5014  50.256  2.1093 54.489  3.2130 -4.233212      3.843502  
1 1 1 -9  -3  2  o 140.718 4.1468 198.843 11.671  198.762 16.504  198.924 16.505  140.689 5.8655 140.747 5.8634 -0.5763245E-01 8.293608  
1 1 1 -9  -3  3  o 146.818 4.3285 215.355 12.657  204.678 16.989  228.674 18.974  142.768 5.9498 150.868 6.2884 -8.100204      8.657014  
1 1 1 -9  -3  4  o 285.300 8.5070 826.532 48.482  803.257 66.624  852.731 70.685  281.109 11.850 289.492 12.208 -8.383545      17.01390  
1 1 1 -9  -3  5  o 233.053 6.9152 549.252 32.228  544.375 45.124  554.328 46.043  232.012 9.7246 234.093 9.8343 -2.081604      13.83043  
1 1 1 -9  -3  6  o 193.432 5.7270 376.864 22.140  368.458 30.621  386.073 32.049  191.191 8.0080 195.673 8.1894 -4.481339      11.45403  
1 1 1 -9  -3  7  o 57.455  1.7329 33.025  1.9909  32.444  2.7805  33.637  2.8519  56.937  2.4417 57.974  2.4596 -1.036938      3.465799  
1 1 1 -9  -3  8  o 156.949 4.6356 247.538 14.534  240.657 19.975  255.279 21.186  154.649 6.4581 159.248 6.6520 -4.598816      9.271262  
1 1 1 -9  -3  9  o 130.826 5.4897 172.790 14.353  176.928 20.791  169.021 19.839  132.305 7.8572 129.347 7.6688 2.957352       10.97937  
1 1 1 -9  -3  10 o 124.186 5.2173 155.915 12.956  157.646 18.524  154.257 18.128  124.853 7.4183 123.518 7.3384 1.334290       10.43467  
1 1 1 -9  -3  11 o 25.851  0.9501 6.6910  0.4907  6.5435  0.7051  6.8297  0.6834  25.575  1.3785 26.128  1.3078 -0.5538235     1.900163  
1 1 1 -9  -3  12 o 206.528 6.1852 434.685 25.518  422.628 35.070  448.250 37.198  203.552 8.6145 209.503 8.8777 -5.951782      12.37032  
1 1 1 -9  -3  13 o 27.055  0.9525 7.3159  0.5150  7.5447  0.7458  7.1074  0.7120  27.459  1.3581 26.652  1.3358 0.8074417      1.904902  
1 1 1 -9  -3  14 o 131.292 3.9097 174.135 10.254  169.497 14.086  179.363 14.954  129.459 5.4403 133.125 5.6166 -3.665527      7.819459  
1 1 1 -9  -3  15 o 57.510  2.4258 33.082  2.7787  31.489  3.7322  35.063  4.1622  55.973  3.3339 59.047  3.5245 -3.073624      4.851521  
1 1 1 -9  -3  16 o 44.507  1.6461 19.981  1.4021  19.460  2.3373  20.274  1.7524  44.032  2.6541 44.982  1.9479 -0.9499779     3.292186  
1 1 1 -9  -3  17 o 63.182  2.3578 39.682  2.7412  41.461  5.0198  38.926  3.2722  64.100  3.9156 62.264  2.6277 1.836620       4.715589  
1 1 1 -9  -3  18 f 98.272  2.9240 97.454  5.7430  99.717  8.3104  95.385  7.9456  99.352  4.1823 97.192  4.0876 2.159920       5.848079  
1 1 1 -9  -3  19 f 88.194  2.6363 78.677  4.6501  78.719  6.5870  78.635  6.5655  88.216  3.7334 88.172  3.7231 0.4414368E-01  5.272570  
1 1 1 -9  -3  20 o 26.916  1.0211 7.2161  0.5471  7.7105  0.8232  6.8248  0.7323  27.735  1.4840 26.097  1.4030 1.638386       2.042246  
1 1 1 -9  -3  21 o 39.656  1.2742 15.800  1.0103  15.338  1.4183  16.277  1.4396  39.065  1.8153 40.246  1.7885 -1.180763      2.548340  
1 1 1 -9  -3  22 o 42.190  1.3458 17.670  1.1256  16.028  1.4771  19.944  1.7384  39.895  1.8512 44.484  1.9540 -4.589504      2.691628  
1 1 1 -9  -3  23 o 57.252  2.1885 34.368  2.4180  30.634  3.8387  36.824  3.1133  54.392  3.5287 60.112  2.5896 -5.719353      4.376939  
1 1 1 -9  -3  24 o 31.308  2.1942 0.0000  0.0000  ?       ?       9.9799  1.3740  ?       ?      31.308  2.1942 ?              ?         
1 1 1 -9  -3  25 o 28.463  1.0624 8.1181  0.6021  7.2686  0.8104  9.1651  0.8997  26.813  1.5111 30.113  1.4938 -3.299244      2.124821  
1 1 1 -9  -3  26 o 16.073  1.1164 2.6012  0.3485  3.5521  0.5219  1.8361  0.4682  18.729  1.3934 13.418  1.7445 5.310963       2.232732  
1 1 1 -9  -3  27 o 26.810  1.0558 7.2848  0.5645  7.7232  0.8373  6.9196  0.7643  27.537  1.5204 26.082  1.4653 1.455109       2.111541  
1 1 1 -9  -3  28 o 12.640  1.4739 1.0762  0.3436  0.2367  0.3915  3.8944  0.7172  5.8651  2.2974 19.415  1.8471 -13.55015      2.947834  
1 1 1 -9  -3  29 o 16.626  1.0541 2.8281  0.3490  3.2140  0.5140  2.4979  0.4755  17.684  1.4533 15.568  1.5271 2.115722       2.108122  
1 1 1 -9  -3  30 o 12.436  1.6811 1.6173  0.4181  1.6173  0.4181  ?       ?       12.436  1.6811 ?       ?      ?              ?         
1 1 1 -9  -3  32 o 6.7345  1.6310 0.5056  0.2638  0.5034  0.3514  0.5085  0.3992  6.6947  2.2347 6.7744  2.3762 -0.7961893E-01 3.261976  
1 1 1 -9  -3  33 o 11.093  1.4424 1.7359  0.2567  2.0426  0.2978  0.8495  0.5063  14.029  1.0613 8.1570  2.6824 5.871977       2.884747  
1 1 1 -9  -3  34 o 9.0287  1.6645 1.2603  0.3324  1.4716  0.3619  0.1206  0.8407  11.600  1.5600 6.4573  2.9410 5.142780       3.329092  
1 1 1 -9  -3  35 o 5.2765  1.4425 0.2761  0.2169  0.3556  0.2575  0.0817  0.4025  5.6026  1.9129 4.9503  2.1595 0.6522565      2.884920  
1 1 1 -9  -3  36 o 8.2132  1.4283 0.8739  0.2273  0.9314  0.2790  0.7603  0.3922  8.9477  1.6185 7.4787  2.3539 1.468941       2.856604  
1 1 1 -9  -2  1  o 238.857 7.0957 574.715 33.802  549.597 45.770  604.850 50.132  233.195 9.8137 244.519 10.251 -11.32388      14.19145  
1 1 1 -9  -2  2  o 135.020 3.9748 182.805 10.728  179.570 14.900  186.287 15.460  133.785 5.5686 136.256 5.6732 -2.470688      7.949503  
1 1 1 -9  -2  3  o 155.887 4.5940 243.808 14.311  238.150 19.761  250.048 20.754  153.996 6.4160 157.779 6.5768 -3.783401      9.188026  
1 1 1 -9  -2  4  o 263.215 7.8260 701.329 41.189  691.976 57.513  711.177 59.016  261.434 11.000 264.996 11.135 -3.561829      15.65202  
1 1 1 -9  -2  5  o 245.680 7.2913 610.211 35.819  603.120 50.050  617.657 51.285  244.234 10.246 247.126 10.376 -2.891342      14.58263  
1 1 1 -9  -2  6  o 152.408 4.4967 233.035 13.694  227.031 18.874  239.707 19.898  150.347 6.2768 154.470 6.4407 -4.122467      8.993369  
1 1 1 -9  -2  7  o 234.651 6.9701 556.321 32.681  542.763 45.079  571.343 47.449  231.676 9.7289 237.627 9.9839 -5.951324      13.94018  
1 1 1 -9  -2  8  f 165.720 4.8989 276.248 16.232  272.226 22.622  280.515 23.303  164.485 6.8767 166.955 6.9790 -2.469971      9.797705  
1 1 1 -9  -2  9  o 353.758 10.740 1294.67 75.958  1273.54 105.643 1317.28 109.292 350.877 15.054 356.638 15.322 -5.761475      21.48034  
1 1 1 -9  -2  10 o 148.663 6.2633 223.007 18.544  236.711 27.802  212.023 24.889  152.696 9.1037 144.630 8.6045 8.066132       12.52654  
1 1 1 -9  -2  11 o 228.323 6.8587 530.602 31.246  511.395 42.473  553.257 46.129  223.934 9.4834 232.711 9.9111 -8.776779      13.71732  
1 1 1 -9  -2  12 o 172.540 5.1379 301.452 17.721  295.877 24.604  307.462 25.545  170.904 7.1982 174.175 7.3332 -3.271362      10.27571  
1 1 1 -9  -2  13 o 162.926 4.8552 268.987 15.803  261.721 21.734  277.136 23.018  160.629 6.7653 165.222 6.9657 -4.592484      9.710324  
1 1 1 -9  -2  14 o 48.929  1.4931 23.663  1.4456  26.104  2.2503  21.947  1.8863  51.046  2.2042 46.812  2.0148 4.233761       2.986222  
1 1 1 -9  -2  15 o 104.055 3.0930 109.085 6.4327  106.662 8.9070  111.727 9.3002  102.857 4.3298 105.253 4.4180 -2.395950      6.185918  
1 1 1 -9  -2  16 o 88.381  3.7341 79.228  6.6001  79.783  9.3910  78.686  9.2780  88.684  5.2946 88.079  5.2669 0.6053925      7.468146  
1 1 1 -9  -2  17 o 57.657  1.7464 33.291  2.0099  34.418  2.9541  32.319  2.7426  58.559  2.5223 56.754  2.4162 1.804485       3.492890  
1 1 1 -9  -2  18 o 19.877  0.9856 3.9513  0.3904  4.4272  0.5629  3.5102  0.5419  21.030  1.3384 18.724  1.4471 2.305828       1.971118  
1 1 1 -9  -2  19 o 83.408  2.4904 70.194  4.1516  68.598  5.7462  71.937  6.0048  82.425  3.4857 84.391  3.5577 -1.965218      4.980699  
1 1 1 -9  -2  20 o 45.850  1.4336 21.089  1.3128  21.544  1.9160  20.686  1.8024  46.312  2.0685 45.389  1.9856 0.9234695      2.867281  
1 1 1 -9  -2  21 o 44.514  1.4189 19.940  1.2624  19.727  1.8126  20.140  1.7592  44.279  2.0468 44.749  1.9656 -0.4708900     2.837791  
1 1 1 -9  -2  22 o 77.398  2.3490 61.031  3.6267  58.421  4.9199  64.136  5.3672  75.627  3.2527 79.168  3.3898 -3.541122      4.697954  
1 1 1 -9  -2  23 o 60.337  1.8525 36.862  2.2254  34.617  2.9791  39.697  3.3473  58.300  2.5549 62.374  2.6833 -4.073532      3.705092  
1 1 1 -9  -2  24 f 43.682  2.0926 19.250  1.8064  16.596  2.3494  23.090  2.8254  40.097  2.9296 47.267  2.9888 -7.169491      4.185112  
1 1 1 -9  -2  25 o 15.952  1.5661 0.0000  0.0000  ?       ?       2.5747  0.4997  ?       ?      15.952  1.5661 ?              ?         
1 1 1 -9  -2  26 o 17.306  1.5582 0.0000  0.0000  ?       ?       3.0426  0.5393  ?       ?      17.306  1.5582 ?              ?         
1 1 1 -9  -2  28 o 20.597  1.2764 4.1891  0.5102  5.9678  0.8116  3.0271  0.6560  24.099  1.6839 17.095  1.9187 7.003902       2.552837  
1 1 1 -9  -2  29 f 9.6269  2.1196 1.0163  0.3971  1.0163  0.3971  ?       ?       9.6269  2.1196 ?       ?      ?              ?         
1 1 1 -9  -2  30 o 8.6975  2.5212 0.0000  0.0000  ?       ?       0.8584  0.4640  ?       ?      8.6975  2.5212 ?              ?         
1 1 1 -9  -2  31 o 2.7558  1.3636 -0.6006 0.2791  -0.6006 0.2791  ?       ?       2.7558  1.3636 ?       ?      ?              ?         
1 1 1 -9  -2  32 o 9.7370  1.3793 1.0664  0.2234  1.0720  0.2548  1.0481  0.4647  10.141  1.2561 9.3333  2.4560 0.8072901      2.758545  
1 1 1 -9  -2  33 o 6.3080  2.4301 0.0000  0.0000  ?       ?       0.4154  0.4342  ?       ?      6.3080  2.4301 ?              ?         
1 1 1 -9  -2  34 o 11.837  1.8521 1.9120  0.3656  1.9952  0.4105  1.5934  0.8036  13.534  1.5165 10.140  3.3795 3.394236       3.704130  
1 1 1 -9  -2  35 o 4.9671  2.1942 0.0000  0.0000  ?       ?       0.0574  0.4279  ?       ?      4.9671  2.1942 ?              ?         
1 1 1 -9  -1  1  o 121.943 4.3912 150.232 10.211  152.588 12.711  145.947 17.144  123.370 5.1517 120.517 7.1128 2.852928       8.782445  
1 1 1 -9  -1  2  o 178.644 5.2694 320.736 18.827  321.537 26.681  319.941 26.569  178.865 7.4584 178.422 7.4456 0.4429016      10.53874  
1 1 1 -9  -1  3  o 136.196 4.0282 185.779 10.962  180.686 15.110  191.439 15.928  134.232 5.6284 138.159 5.7643 -3.927200      8.056434  
1 1 1 -9  -1  4  o 175.865 5.1847 310.296 18.214  301.718 25.032  319.947 26.553  173.298 7.2222 178.432 7.4407 -5.133224      10.36939  
1 1 1 -9  -1  5  o 220.859 6.5317 491.097 28.826  478.826 39.772  504.677 41.840  217.977 9.1229 223.741 9.3500 -5.763306      13.06335  
1 1 1 -9  -1  6  o 199.207 5.8852 398.684 23.406  385.135 31.979  414.318 34.351  195.594 8.1748 202.820 8.4684 -7.225708      11.77035  
1 1 1 -9  -1  7  o 244.767 7.2689 605.195 35.546  588.753 48.933  623.564 51.723  241.290 10.140 248.244 10.418 -6.954178      14.53774  
1 1 1 -9  -1  8  o 181.401 5.3697 331.337 19.481  329.788 27.448  332.909 27.654  180.975 7.5833 181.826 7.6044 -0.8508148     10.73935  
1 1 1 -9  -1  9  o 171.940 5.0852 297.664 17.483  294.022 24.424  301.491 25.037  170.869 7.1471 173.011 7.2358 -2.141663      10.17038  
1 1 1 -9  -1  10 o 259.382 7.7680 686.287 40.289  694.207 57.668  678.735 56.312  260.811 11.055 257.953 10.915 2.857300       15.53592  
1 1 1 -9  -1  11 o 93.559  3.9273 87.778  7.3287  84.067  9.9315  92.216  10.859  91.408  5.4325 95.709  5.6731 -4.301216      7.854674  
1 1 1 -9  -1  12 o 179.721 5.3620 327.379 19.268  322.978 26.883  332.029 27.632  178.497 7.5303 180.946 7.6354 -2.449448      10.72402  
1 1 1 -9  -1  13 o 186.973 5.5913 355.698 20.892  347.412 28.861  364.821 30.282  184.728 7.8116 189.217 8.0020 -4.489059      11.18269  
1 1 1 -9  -1  14 o 58.756  1.7737 34.596  2.0839  34.926  2.9808  34.280  2.9145  59.030  2.5249 58.483  2.4917 0.5464783      3.547347  
1 1 1 -9  -1  15 o 124.775 3.7150 157.319 9.2622  153.171 12.772  161.921 13.452  123.060 5.1893 126.490 5.3174 -3.430687      7.429910  
1 1 1 -9  -1  16 o 75.607  3.1907 57.617  4.8164  60.025  7.0699  55.531  6.5793  77.065  4.5870 74.149  4.4366 2.915565       6.381473  
1 1 1 -9  -1  17 o 76.305  2.2770 58.534  3.4730  59.602  5.0123  57.547  4.8166  76.969  3.2560 75.640  3.1839 1.328644       4.553984  
1 1 1 -9  -1  18 f 71.256  2.1351 50.897  3.0352  53.034  4.4849  49.091  4.1228  72.624  3.0878 69.889  2.9495 2.734879       4.270129  
1 1 1 -9  -1  19 o 54.088  1.6526 29.381  1.7876  29.227  2.5299  29.535  2.5263  53.945  2.3449 54.230  2.3292 -0.2848091     3.305123  
1 1 1 -9  -1  20 o 43.590  1.9361 0.0000  0.0000  ?       ?       19.075  1.6879  ?       ?      43.590  1.9361 ?              ?         
1 1 1 -9  -1  21 o 66.516  2.0143 44.770  2.6795  44.183  3.7623  45.374  3.8172  66.075  2.8470 66.958  2.8504 -0.8834991     4.028684  
1 1 1 -9  -1  22 o 53.360  1.6611 28.794  1.7726  28.804  2.5233  28.784  2.4907  53.366  2.3642 53.355  2.3341 0.1030350E-01  3.322244  
1 1 1 -9  -1  23 o 40.525  1.8335 0.0000  0.0000  ?       ?       16.580  1.4861  ?       ?      40.525  1.8335 ?              ?         
1 1 1 -9  -1  24 o 21.477  2.4334 5.5595  0.9121  2.5987  1.3965  7.7621  1.2045  15.343  4.3507 27.612  2.1812 -12.26950      4.866824  
1 1 1 -9  -1  25 o 31.622  1.1449 10.131  0.7236  9.9230  1.0345  10.331  1.0126  31.295  1.6528 31.949  1.5847 -0.6541557     2.289777  
1 1 1 -9  -1  26 o 5.3867  1.5261 -0.3490 0.3002  -0.9260 0.3836  0.5622  0.4821  3.1627  1.5713 7.6107  2.6167 -4.448062      3.052274  
1 1 1 -9  -1  27 o 21.927  1.0882 4.6954  0.4670  3.7156  0.5965  6.2457  0.7504  19.090  1.5625 24.765  1.5151 -5.674524      2.176416  
1 1 1 -9  -1  28 o 11.245  1.6030 1.0176  0.3431  0.4743  0.4000  2.5285  0.6670  6.9342  2.3836 15.555  2.1441 -8.621113      3.206066  
1 1 1 -9  -1  29 o 6.8966  2.5485 0.0000  0.0000  ?       ?       0.4419  0.4648  ?       ?      6.8966  2.5485 ?              ?         
1 1 1 -9  -1  30 o 3.9126  1.8963 0.0000  0.0000  ?       ?       -0.7058 0.4632  ?       ?      3.9126  1.8963 ?              ?         
1 1 1 -9  -1  32 o 3.8392  1.6778 -0.0149 0.2438  -0.0149 0.2438  ?       ?       3.8392  1.6778 ?       ?      ?              ?         
1 1 1 -9  -1  33 f 7.7521  1.1316 0.8484  0.2379  1.4019  0.2827  -0.4944 0.4403  11.545  1.2242 3.9589  1.9035 7.586371       2.263126  
1 1 1 -9  -1  34 o 8.2548  1.8127 0.9503  0.3234  1.0343  0.3574  0.5706  0.7600  9.3481  1.9730 7.1615  3.0416 2.186642       3.625457  
1 1 1 -9  0   1  o 343.607 14.772 1222.90 101.481 1242.45 145.786 1204.53 141.349 346.174 21.057 341.041 20.723 5.133209       29.54382  
1 1 1 -9  0   2  o 120.912 5.0638 0.0000  0.0000  ?       ?       146.492 12.245  ?       ?      120.912 5.0638 ?              ?         
1 1 1 -9  0   3  o 94.269  2.7839 88.863  5.2438  86.571  7.2284  91.409  7.6186  92.989  3.8867 95.550  3.9867 -2.560440      5.567826  
1 1 1 -9  0   4  o 369.779 11.065 1392.31 81.764  1359.94 112.841 1428.10 118.641 365.350 15.443 374.208 15.852 -8.857971      22.13097  
1 1 1 -9  0   5  o 185.367 5.4665 344.857 20.244  335.878 27.858  354.903 29.468  182.827 7.6187 187.906 7.8412 -5.079865      10.93292  
1 1 1 -9  0   6  o 270.155 8.0270 737.354 43.321  716.456 59.566  760.818 63.118  266.143 11.191 274.168 11.511 -8.025513      16.05405  
1 1 1 -9  0   7  o 162.132 4.7805 264.021 15.498  260.582 21.635  267.645 22.211  161.053 6.7166 163.211 6.8045 -2.157883      9.561088  
1 1 1 -9  0   8  o 161.367 4.7627 261.408 15.355  254.615 21.150  268.979 22.330  159.165 6.6439 163.570 6.8257 -4.405136      9.525340  
1 1 1 -9  0   9  o 55.573  1.6739 30.896  1.8598  31.288  2.6717  30.527  2.5906  55.915  2.3891 55.231  2.3453 0.6840858      3.347812  
1 1 1 -9  0   10 o 135.107 3.9894 183.395 10.777  180.749 15.016  186.205 15.476  134.108 5.5984 136.107 5.6851 -1.998520      7.978871  
1 1 1 -9  0   11 o 131.206 5.5185 174.158 14.475  171.119 20.129  177.412 20.831  130.034 7.7400 132.378 7.8681 -2.343231      11.03695  
1 1 1 -9  0   12 o 157.436 4.6708 250.419 14.706  249.138 20.689  251.728 20.908  157.033 6.5876 157.839 6.6233 -0.8051605     9.341514  
1 1 1 -9  0   13 o 88.877  2.6355 79.224  4.6807  77.366  6.4621  81.274  6.7890  87.786  3.6806 89.967  3.7730 -2.181030      5.270905  
1 1 1 -9  0   14 o 113.211 3.3576 129.209 7.6022  129.673 10.787  128.750 10.716  113.411 4.7556 113.010 4.7412 0.4015732      6.715230  
1 1 1 -9  0   15 o 29.520  1.1045 8.7180  0.6490  8.7752  0.9672  8.6713  0.8753  29.606  1.6334 29.433  1.4870 0.1729622      2.208905  
1 1 1 -9  0   16 o 217.587 9.9388 520.941 43.251  520.780 61.170  521.102 61.162  217.549 14.059 217.626 14.052 -0.7702637E-01 19.87764  
1 1 1 -9  0   17 o 110.474 3.2967 122.059 7.2130  134.150 11.179  113.434 9.4415  115.046 4.8583 105.903 4.4576 9.143105       6.593433  
1 1 1 -9  0   18 o 102.519 3.0554 105.944 6.2508  110.489 9.2161  102.072 8.5063  104.527 4.4085 100.511 4.2315 4.015999       6.110727  
1 1 1 -9  0   19 o 44.905  2.7929 0.0000  0.0000  ?       ?       20.291  2.5083  ?       ?      44.905  2.7929 ?              ?         
1 1 1 -9  0   20 o 74.787  2.2520 56.527  3.3684  56.229  4.7506  56.829  4.7768  74.588  3.1846 74.985  3.1851 -0.3968277     4.504059  
1 1 1 -9  0   21 o 38.277  1.7605 0.0000  0.0000  ?       ?       14.721  1.3478  ?       ?      38.277  1.7605 ?              ?         
1 1 1 -9  0   22 o 44.840  1.4380 20.180  1.2862  18.884  1.7435  21.728  1.9051  43.271  2.0147 46.408  2.0526 -3.137043      2.876085  
1 1 1 -9  0   23 o 40.520  1.3414 16.593  1.0862  16.516  1.5660  16.664  1.5080  40.421  1.9371 40.620  1.8562 -0.1989326     2.682872  
1 1 1 -9  0   24 o 47.512  2.3006 22.353  2.1282  18.516  2.6648  29.109  3.5361  42.216  3.1562 52.808  3.3481 -10.59223      4.601208  
1 1 1 -9  0   25 o 8.7302  1.7781 0.8124  0.3284  0.9061  0.4336  0.6865  0.5029  9.2194  2.3453 8.2411  2.6731 0.9783297      3.556123  
1 1 1 -9  0   26 o 26.355  1.1135 7.0574  0.5859  6.5199  0.8195  7.6195  0.8381  25.316  1.6185 27.393  1.5297 -2.076588      2.227014  
1 1 1 -9  0   27 f 10.999  2.5160 0.0000  0.0000  ?       ?       1.3167  0.5417  ?       ?      10.999  2.5160 ?              ?         
1 1 1 -9  0   28 o 23.697  1.4809 5.3198  0.6642  8.6891  1.1376  3.5773  0.8181  28.926  1.9663 18.468  2.2148 10.45769       2.961742  
1 1 1 -9  0   29 o 10.051  2.4530 0.0000  0.0000  ?       ?       1.1373  0.4894  ?       ?      10.051  2.4530 ?              ?         
1 1 1 -9  0   30 o 18.629  1.0677 3.5370  0.3978  3.5370  0.3978  ?       ?       18.629  1.0677 ?       ?      ?              ?         
1 1 1 -9  0   31 o 13.552  1.2140 2.1674  0.2794  2.4790  0.3424  1.5468  0.4832  15.495  1.1048 11.608  2.1621 3.887153       2.427986  
1 1 1 -9  0   32 o 5.0261  1.1788 0.1116  0.2178  0.5516  0.2483  -1.3556 0.4535  6.9770  1.7749 3.0752  1.5519 3.901832       2.357678  
1 1 1 -9  0   33 o 10.554  1.2847 1.1796  0.2712  1.1796  0.2712  ?       ?       10.554  1.2847 ?       ?      ?              ?         
1 1 1 -9  0   34 o 12.571  1.9760 2.1398  0.4061  2.1452  0.4533  2.1178  0.9141  13.887  1.6319 11.256  3.5994 2.631453       3.952087  
1 1 1 -9  0   35 o 7.2378  2.5917 0.0000  0.0000  ?       ?       0.7434  0.4771  ?       ?      7.2378  2.5917 ?              ?         
1 1 1 -9  1   1  o 190.314 7.9625 364.740 30.250  379.512 44.454  352.000 41.283  193.861 11.465 186.767 11.052 7.094559       15.92491  
1 1 1 -9  1   2  o 382.700 16.483 1521.59 126.162 1524.02 178.622 1519.18 178.219 382.999 23.319 382.400 23.303 0.5987854      32.96642  
1 1 1 -9  1   3  f 148.333 4.3677 220.272 12.942  213.946 17.777  227.405 18.877  146.077 6.0848 150.589 6.2676 -4.512634      8.735460  
1 1 1 -9  1   4  o 231.138 6.8320 537.441 31.561  526.131 43.678  549.798 45.656  228.613 9.5528 233.663 9.7697 -5.049774      13.66392  
1 1 1 -9  1   5  o 252.142 7.4634 640.680 37.609  626.307 51.988  656.458 54.472  249.204 10.431 255.080 10.677 -5.876297      14.92684  
1 1 1 -9  1   6  o 220.120 6.5065 487.607 28.622  476.500 39.556  499.812 41.467  217.510 9.0930 222.729 9.3088 -5.218994      13.01293  
1 1 1 -9  1   7  o 153.662 4.5312 237.008 13.922  240.274 19.949  233.907 19.440  154.690 6.4479 152.634 6.3681 2.055710       9.062462  
1 1 1 -9  1   8  o 130.403 3.8549 170.478 10.047  174.092 14.537  167.174 13.900  131.719 5.5183 129.086 5.3841 2.633148       7.709758  
1 1 1 -9  1   9  o 165.007 4.8736 273.931 16.084  273.947 22.755  273.914 22.736  165.012 6.8950 165.003 6.8896 0.9216309E-02  9.747203  
1 1 1 -9  1   10 o 167.904 4.9664 284.062 16.676  286.550 23.788  281.658 23.383  168.621 7.0537 167.186 6.9932 1.434586       9.932744  
1 1 1 -9  1   11 o 265.637 11.619 743.551 61.725  746.680 87.617  740.468 86.971  266.169 16.459 265.105 16.403 1.063690       23.23701  
1 1 1 -9  1   12 o 85.688  2.5434 73.500  4.3513  76.111  6.3810  71.231  5.9490  87.103  3.6629 84.274  3.5295 2.828918       5.086720  
1 1 1 -9  1   13 o 164.069 4.8829 272.925 16.023  272.427 22.624  273.426 22.695  163.920 6.9010 164.217 6.9099 -0.2972870     9.765800  
1 1 1 -9  1   14 o 74.312  2.2179 55.231  3.2869  57.819  4.8745  53.073  4.4512  75.896  3.2113 72.728  3.0602 3.168709       4.435846  
1 1 1 -9  1   15 o 218.460 6.6566 495.264 29.078  501.057 41.641  489.752 40.622  219.651 9.4789 217.269 9.3483 2.381714       13.31320  
1 1 1 -9  1   16 o 161.610 7.0512 274.506 22.791  273.904 32.150  275.114 32.312  161.443 9.9572 161.776 9.9866 -0.3331146     14.10237  
1 1 1 -9  1   17 o 63.999  1.9320 41.011  2.4679  39.269  3.3612  43.048  3.6351  62.534  2.6875 65.464  2.7764 -2.930542      3.864098  
1 1 1 -9  1   18 o 65.582  1.9843 43.187  2.6010  43.748  3.7568  42.671  3.6046  65.987  2.8466 65.178  2.7652 0.8093033      3.968606  
1 1 1 -9  1   19 o 41.420  1.9121 17.209  1.5840  17.209  1.5840  ?       ?       41.420  1.9121 ?       ?      ?              ?         
1 1 1 -9  1   20 o 12.534  1.6127 1.5697  0.3890  1.0894  0.5130  2.2198  0.5968  10.201  2.5248 14.867  2.0070 -4.666025      3.225326  
1 1 1 -9  1   21 o 37.031  1.2709 13.699  0.9383  12.594  1.2691  15.030  1.3934  35.395  1.7928 38.667  1.8018 -3.271465      2.541783  
1 1 1 -9  1   22 o 56.414  1.7519 32.201  1.9734  33.262  2.8905  31.275  2.7009  57.268  2.5236 55.560  2.4306 1.708279       3.503799  
1 1 1 -9  1   23 o 26.435  1.1368 6.8992  0.5940  5.6751  0.7833  8.5558  0.9112  23.726  1.6507 29.144  1.5633 -5.417967      2.273523  
1 1 1 -9  1   24 o 5.9094  2.0386 -1.4954 0.7036  -4.1880 1.6055  -0.8552 0.7828  6.2070  3.1018 5.6118  2.6462 0.5952110      4.077244  
1 1 1 -9  1   25 o 26.818  0.9855 7.1952  0.5125  6.9926  0.6455  7.5407  0.8429  26.342  1.2251 27.294  1.5441 -0.9515419     1.971073  
1 1 1 -9  1   26 o 18.213  0.9862 3.1129  0.3107  2.8921  0.3533  3.8659  0.6524  16.945  1.0424 19.481  1.6745 -2.535995      1.972436  
1 1 1 -9  1   27 o 15.784  1.0543 2.5133  0.3328  2.5133  0.3328  ?       ?       15.784  1.0543 ?       ?      ?              ?         
1 1 1 -9  1   28 o 40.093  1.8825 17.276  1.5091  17.435  2.1162  17.112  2.1525  40.319  2.6243 39.866  2.6997 0.4533005      3.764982  
1 1 1 -9  1   29 o 10.023  1.4684 1.1555  0.2338  1.2032  0.2615  0.9651  0.5223  10.849  1.2051 9.1960  2.6782 1.653185       2.936788  
1 1 1 -9  1   30 o 4.8064  2.1981 0.0000  0.0000  ?       ?       -0.2420 0.4776  ?       ?      4.8064  2.1981 ?              ?         
1 1 1 -9  1   31 o 4.0519  1.3145 -0.1072 0.2170  -0.0230 0.2457  -0.4057 0.4626  3.8192  1.6766 4.2846  2.0251 -0.4653473     2.629050  
1 1 1 -9  1   32 o 8.0249  3.3805 0.0000  0.0000  ?       ?       0.7403  0.9262  ?       ?      8.0249  3.3805 ?              ?         
1 1 1 -9  1   34 o 10.467  3.3998 0.0000  0.0000  ?       ?       1.8379  0.8132  ?       ?      10.467  3.3998 ?              ?         
1 1 1 -9  1   35 o 3.9727  1.3234 -0.2009 0.2592  -0.0821 0.3030  -0.5252 0.5006  3.8738  1.7646 4.0716  1.9727 -0.1978307     2.646828  
1 1 1 -9  2   1  o 518.549 19.731 2828.22 191.661 2857.63 335.058 2813.91 233.665 515.766 32.482 521.331 22.410 -5.565125      39.46237  
1 1 1 -9  2   2  o 242.749 10.228 586.226 48.903  662.613 77.734  536.189 62.913  255.402 15.218 230.095 13.671 25.30739       20.45690  
1 1 1 -9  2   3  o 211.092 6.2262 447.940 26.285  450.230 37.378  445.700 36.970  211.622 8.8314 210.561 8.7788 1.060623       12.45240  
1 1 1 -9  2   4  o 272.447 8.0766 749.103 44.007  753.473 62.604  744.836 61.872  273.225 11.456 271.670 11.387 1.555389       16.15315  
1 1 1 -9  2   5  o 141.572 4.1734 200.960 11.817  200.846 16.711  201.074 16.712  141.532 5.9036 141.612 5.9005 -0.8055115E-01 8.346743  
1 1 1 -9  2   6  o 51.285  1.5536 26.309  1.5933  26.518  2.2779  26.109  2.2293  51.485  2.2122 51.086  2.1819 0.3981972      3.107175  
1 1 1 -9  2   7  o 227.038 6.7187 519.638 30.487  530.662 44.096  509.543 42.198  229.319 9.6145 224.757 9.3875 4.562256       13.43744  
1 1 1 -9  2   8  o 160.892 4.8067 260.125 15.459  262.659 22.267  257.767 21.479  161.637 6.8880 160.147 6.7061 1.489914       9.613299  
1 1 1 -9  2   9  o 271.618 8.1037 749.790 43.998  765.356 63.507  735.423 61.012  274.280 11.577 268.956 11.342 5.324951       16.20732  
1 1 1 -9  2   10 o 111.397 3.3024 124.050 7.3344  130.307 10.903  118.879 9.9121  113.943 4.7846 108.851 4.5531 5.092361       6.604715  
1 1 1 -9  2   11 o 186.281 7.9292 355.684 29.526  362.973 42.582  348.935 40.977  188.073 11.321 184.489 11.105 3.584137       15.85835  
1 1 1 -9  2   12 o 161.954 4.8108 265.219 15.582  266.597 22.150  263.869 21.925  162.366 6.8210 161.542 6.7860 0.8234711      9.621661  
1 1 1 -9  2   13 f 138.940 4.1267 195.038 11.467  194.393 16.162  195.691 16.272  138.712 5.8259 139.169 5.8463 -0.4575195     8.253474  
1 1 1 -9  2   14 o 133.757 3.9823 180.968 10.651  183.094 15.247  178.942 14.886  134.514 5.6674 133.000 5.5961 1.514267       7.964670  
1 1 1 -9  2   15 o 133.181 3.9723 179.858 10.581  179.756 14.970  179.959 14.956  133.142 5.6219 133.220 5.6134 -0.7792664E-01 7.944600  
1 1 1 -9  2   16 o 120.982 7.3121 0.0000  0.0000  ?       ?       150.465 17.693  ?       ?      120.982 7.3121 ?              ?         
1 1 1 -9  2   17 f 84.273  2.5218 71.050  4.2267  76.210  6.3966  67.051  5.6312  86.949  3.6783 81.596  3.4507 5.353226       5.043558  
1 1 1 -9  2   18 o 69.498  2.1302 48.565  2.9585  48.546  4.2703  48.583  4.1027  69.477  3.0731 69.519  2.9507 -0.4199219E-01 4.260405  
1 1 1 -9  2   19 o 33.288  1.5134 11.060  0.9516  10.926  1.1643  11.327  1.6515  33.010  1.7635 33.566  2.4601 -0.5563049     3.026864  
1 1 1 -9  2   20 o 31.701  1.1965 10.067  0.7579  9.5044  1.0511  10.677  1.0939  30.778  1.7075 32.623  1.6765 -1.845560      2.392998  
1 1 1 -9  2   21 o 27.119  1.5789 0.0000  0.0000  ?       ?       7.3860  0.8563  ?       ?      27.119  1.5789 ?              ?         
1 1 1 -9  2   22 o 57.283  1.7477 32.984  1.9852  31.054  2.6128  35.619  3.0534  55.356  2.3600 59.209  2.5784 -3.853592      3.495444  
1 1 1 -9  2   23 o 31.675  1.4997 9.3608  0.8708  8.2857  1.0190  12.271  1.6765  28.641  1.7789 34.710  2.4150 -6.068668      2.999453  
1 1 1 -9  2   24 o 37.402  1.2130 14.022  0.8949  13.322  1.1605  15.048  1.4054  36.294  1.5988 38.510  1.8248 -2.215145      2.426073  
1 1 1 -9  2   25 o 51.310  1.5963 27.018  1.6334  26.187  2.2140  28.011  2.4195  50.487  2.1927 52.133  2.3206 -1.646133      3.192638  
1 1 1 -9  2   26 o 33.274  1.1305 11.287  0.7489  11.488  1.0176  11.049  1.1063  33.628  1.5130 32.920  1.6803 0.7078094      2.261079  
1 1 1 -9  2   27 o 23.664  1.2542 5.9999  0.5131  6.2852  0.6010  5.2320  0.9859  24.915  1.2060 22.413  2.1994 2.502062       2.508302  
1 1 1 -9  2   28 o 10.267  2.4178 1.1658  0.4888  1.1658  0.4888  ?       ?       10.267  2.4178 ?       ?      ?              ?         
1 1 1 -9  2   29 o 6.7138  1.6348 0.2628  0.2121  0.1455  0.2307  0.9027  0.5389  4.5369  1.7664 8.8907  2.7514 -4.353747      3.269596  
1 1 1 -9  2   30 o 13.474  1.4585 2.4284  0.3081  3.0300  0.3731  1.1366  0.5466  17.195  1.0848 9.7536  2.7079 7.441785       2.917065  
1 1 1 -9  2   32 o 9.7180  1.3902 1.4190  0.3009  2.0394  0.3629  0.0542  0.5383  13.889  1.3065 5.5468  2.4542 8.342320       2.780337  
1 1 1 -9  2   33 o 18.141  1.5416 3.3021  0.4502  2.9294  0.4966  5.0239  1.0674  16.419  1.5122 19.863  2.6869 -3.443129      3.083196  
1 1 1 -9  2   34 o 12.573  1.4852 2.1876  0.3132  2.7354  0.3879  1.1613  0.5309  16.017  1.2109 9.1289  2.7124 6.888072       2.970382  
1 1 1 -9  2   35 o 10.130  1.6073 1.1649  0.3256  1.1649  0.3256  ?       ?       10.130  1.6073 ?       ?      ?              ?         
1 1 1 -9  3   1  o 152.071 5.5377 228.088 15.505  242.842 28.496  221.882 18.480  155.383 9.1695 148.759 6.2116 6.624313       11.07533  
1 1 1 -9  3   2  o 288.067 12.198 845.324 70.198  871.328 102.220 822.114 96.572  292.173 17.493 283.960 17.005 8.212433       24.39588  
1 1 1 -9  3   3  o 77.731  2.3027 60.423  3.5776  61.594  5.1690  59.347  4.9566  78.453  3.2943 77.010  3.2182 1.442825       4.605363  
1 1 1 -9  3   4  o 205.471 6.0620 424.151 24.899  432.257 35.891  416.631 34.572  207.352 8.6547 203.591 8.4905 3.761795       12.12406  
1 1 1 -9  3   5  o 145.514 4.2861 211.839 12.450  220.267 18.300  204.575 16.988  148.194 6.1742 142.833 5.9466 5.360886       8.572274  
1 1 1 -9  3   6  o 229.717 6.7981 531.411 31.206  545.462 45.283  518.703 43.064  232.582 9.7349 226.852 9.4916 5.730255       13.59629  
1 1 1 -9  3   7  o 276.026 8.2136 771.018 45.281  796.778 66.166  748.325 62.100  280.294 11.803 271.757 11.426 8.536774       16.42725  
1 1 1 -9  3   8  o 233.384 6.9288 549.730 32.295  568.770 47.224  533.002 44.264  237.132 9.9573 229.637 9.6378 7.494965       13.85767  
1 1 1 -9  3   9  o 39.470  1.8090 0.0000  0.0000  ?       ?       15.585  1.4280  ?       ?      39.470  1.8090 ?              ?         
1 1 1 -9  3   10 o 356.171 10.867 1316.75 77.279  1366.69 113.355 1273.37 105.631 362.216 15.647 350.126 15.085 12.08987       21.73453  
1 1 1 -9  3   11 o 78.752  3.3272 62.072  5.2226  65.116  7.7774  59.573  7.0481  80.493  4.8311 77.010  4.5761 3.482155       6.654329  
1 1 1 -9  3   12 o 154.192 4.5778 240.191 14.114  243.329 20.220  237.210 19.711  155.163 6.5156 153.221 6.4323 1.942810       9.155689  
1 1 1 -9  3   13 o 40.520  1.3434 16.442  1.0885  16.091  1.5423  16.790  1.5364  40.089  1.9236 40.952  1.8759 -0.8621140     2.686843  
1 1 1 -9  3   14 o 44.735  1.4236 19.790  1.2607  21.764  1.9582  18.393  1.6475  46.612  2.1005 42.857  1.9220 3.754864       2.847179  
1 1 1 -9  3   15 o 154.126 4.6206 242.166 14.237  246.429 20.494  238.190 19.793  155.409 6.5936 152.843 6.4749 2.565628       9.241226  
1 1 1 -9  3   16 o 68.698  4.1562 0.0000  0.0000  ?       ?       47.633  5.7104  ?       ?      68.698  4.1562 ?              ?         
1 1 1 -9  3   17 o 93.498  2.8002 87.722  5.2107  93.292  7.8477  83.330  6.9685  96.109  4.0827 90.886  3.8336 5.223083       5.600480  
1 1 1 -9  3   18 o 39.147  1.8393 0.0000  0.0000  ?       ?       15.360  1.4401  ?       ?      39.147  1.8393 ?              ?         
1 1 1 -9  3   19 o 69.649  2.0917 48.898  2.9124  48.415  4.0489  49.416  4.1923  69.300  2.9213 69.998  2.9946 -0.6984177     4.183479  
1 1 1 -9  3   20 o 71.587  2.1532 51.516  3.0659  48.934  4.0884  54.835  4.6345  69.578  2.9380 73.596  3.1486 -4.017815      4.306464  
1 1 1 -9  3   21 o 37.759  1.2256 14.336  0.9211  14.330  1.2435  14.342  1.3712  37.762  1.6466 37.757  1.8158 0.5073547E-02  2.451203  
1 1 1 -9  3   22 o 17.080  1.0512 2.9259  0.3591  2.9259  0.3591  ?       ?       17.080  1.0512 ?       ?      ?              ?         
1 1 1 -9  3   23 o 32.757  1.5750 10.745  1.0229  12.892  1.5531  9.1005  1.3594  35.613  2.1805 29.900  2.2733 5.713236       3.149975  
1 1 1 -9  3   24 o 65.193  2.0213 43.899  2.6253  46.965  3.9279  41.422  3.5295  67.183  2.9233 63.202  2.7923 3.980824       4.042556  
1 1 1 -9  3   25 o 19.032  1.7150 0.0000  0.0000  ?       ?       3.6897  0.6528  ?       ?      19.032  1.7150 ?              ?         
1 1 1 -9  3   26 o 35.838  1.1868 13.137  0.8480  13.343  1.1601  12.902  1.2426  36.172  1.6036 35.505  1.7499 0.6672745      2.373587  
1 1 1 -9  3   27 o 7.5245  2.0850 0.4263  0.4349  0.4353  0.5261  0.4070  0.7726  7.1627  2.6985 7.8863  3.1792 -0.7236013     4.170075  
1 1 1 -9  3   28 o 19.310  1.0970 4.0891  0.3926  4.7656  0.5006  3.0077  0.6329  21.647  1.1563 16.972  1.8645 4.675098       2.193963  
1 1 1 -9  3   29 o 6.7711  1.6192 0.0591  0.2435  -0.1770 0.2684  1.1581  0.5791  3.5687  1.6387 9.9735  2.7931 -6.404860      3.238339  
1 1 1 -9  3   30 o 13.254  2.1779 1.9629  0.5773  1.9629  0.5773  ?       ?       13.254  2.1779 ?       ?      ?              ?         
1 1 1 -9  3   31 o 16.568  1.0527 2.6216  0.3018  2.3647  0.3423  3.5191  0.6397  15.121  1.1317 18.016  1.7755 -2.894608      2.105497  
1 1 1 -9  3   32 o 10.774  3.2614 0.0000  0.0000  ?       ?       1.6547  0.7628  ?       ?      10.774  3.2614 ?              ?         
1 1 1 -9  3   33 f 8.2722  1.6092 1.0226  0.3452  1.3151  0.3798  -0.3635 0.8270  10.845  1.7512 5.6993  2.7002 5.145949       3.218336  
1 1 1 -9  3   35 o 7.6489  1.7235 0.7875  0.2705  0.7740  0.3031  0.8405  0.5995  7.8958  1.9323 7.4019  2.8545 0.4938374      3.446998  
1 1 1 -9  4   1  o 159.680 6.6737 253.174 21.090  279.632 32.804  234.532 27.536  166.652 9.8420 152.707 9.0158 13.94595       13.34730  
1 1 1 -9  4   2  o 290.782 10.520 869.436 58.941  902.407 74.860  815.660 95.604  298.770 12.528 282.794 16.903 15.97641       21.03995  
1 1 1 -9  4   3  o 243.108 7.1932 594.115 34.917  616.295 51.185  574.809 47.754  247.312 10.348 238.904 9.9943 8.408264       14.38649  
1 1 1 -9  4   4  o 55.774  1.6818 30.786  1.8604  33.647  2.8621  28.692  2.4482  57.993  2.4676 53.554  2.2858 4.438255       3.363611  
1 1 1 -9  4   6  o 58.737  2.5108 0.0000  0.0000  ?       ?       34.521  2.9495  ?       ?      58.737  2.5108 ?              ?         
1 1 1 -9  4   7  o 500.910 15.480 2635.80 154.930 2706.43 225.076 2572.19 213.585 506.932 22.200 494.889 21.579 12.04294       30.95949  
1 1 1 -9  4   8  o 345.763 10.412 1223.81 71.839  1276.92 105.964 1178.65 97.726  352.496 15.031 339.029 14.413 13.46698       20.82408  
1 1 1 -9  4   9  o 60.560  1.8318 36.556  2.2112  38.519  3.2940  34.946  2.9833  62.031  2.6551 59.088  2.5244 2.943775       3.663670  
1 1 1 -9  4   10 o 214.450 9.1833 472.547 39.267  497.302 58.339  452.042 53.095  219.408 13.295 209.492 12.672 9.916046       18.36656  
1 1 1 -9  4   11 o 59.640  1.8275 35.500  2.1720  37.021  3.2366  34.254  2.9296  60.796  2.6619 58.485  2.5046 2.311001       3.654918  
1 1 1 -9  4   12 o 193.943 5.8095 382.766 22.521  390.550 32.517  375.589 31.222  195.799 8.3037 192.086 8.1272 3.712830       11.61904  
1 1 1 -9  4   13 o 60.517  1.8335 36.666  2.2170  37.635  3.2230  35.796  3.0543  61.273  2.6301 59.761  2.5554 1.511585       3.667086  
1 1 1 -9  4   14 o 126.614 3.7873 161.239 9.5434  171.371 14.374  153.253 12.762  130.104 5.5242 123.125 5.1825 6.979187       7.574610  
1 1 1 -9  4   15 o 25.090  1.5630 5.8102  0.7373  4.9593  0.8794  7.8242  1.3530  22.248  1.9764 27.931  2.4220 -5.683210      3.126017  
1 1 1 -9  4   16 o 83.686  2.4912 70.142  4.1529  74.634  6.2198  66.528  5.5785  86.076  3.6130 81.296  3.4310 4.780045       4.982492  
1 1 1 -9  4   17 o 103.088 3.0721 106.439 6.2883  115.579 9.6141  99.605  8.3131  106.880 4.4976 99.297  4.1860 7.583122       6.144190  
1 1 1 -9  4   18 o 94.529  2.8310 88.739  5.2711  81.246  6.7825  100.166 8.3761  89.647  3.7829 99.410  4.2129 -9.763321      5.662034  
1 1 1 -9  4   19 o 68.947  2.0753 47.620  2.8441  45.110  3.7804  50.892  4.3171  66.891  2.8258 71.003  3.0401 -4.112030      4.150630  
1 1 1 -9  4   20 o 72.287  2.1779 52.811  3.1398  50.912  4.2542  55.083  4.6532  70.889  3.0006 73.685  3.1575 -2.795593      4.355875  
1 1 1 -9  4   21 o 48.802  1.5126 24.045  1.4758  24.404  2.0693  23.675  2.1054  49.180  2.1038 48.425  2.1739 0.7545586      3.025191  
1 1 1 -9  4   22 o 41.551  1.3391 17.350  1.1099  18.986  1.6384  15.962  1.5089  43.353  1.8895 39.749  1.8980 3.604279       2.678224  
1 1 1 -9  4   23 o 24.621  1.3793 6.0600  0.6350  5.9016  0.7673  6.4043  1.1311  24.177  1.5869 25.064  2.2564 -0.8868561     2.758569  
1 1 1 -9  4   25 o 13.571  1.4011 2.0212  0.2827  2.0883  0.3157  1.7502  0.6344  14.394  1.0967 12.747  2.5786 1.646744       2.802144  
1 1 1 -9  4   26 o 6.7102  1.4815 0.5015  0.2667  0.7611  0.2919  -0.8106 0.6563  8.4648  1.7806 4.9556  2.3684 3.509197       2.963080  
1 1 1 -9  4   27 o 25.225  1.3322 6.2273  0.6457  7.9170  1.1182  5.3821  0.7908  27.585  2.0269 22.865  1.7293 4.719530       2.664359  
1 1 1 -9  4   28 o 4.6675  2.2313 0.0000  0.0000  ?       ?       -0.6807 0.5836  ?       ?      4.6675  2.2313 ?              ?         
1 1 1 -9  4   29 o 9.9430  1.5901 1.2087  0.2573  1.2902  0.2850  0.8502  0.5978  11.209  1.2714 8.6768  2.9150 2.532455       3.180186  
1 1 1 -9  4   30 o 9.1435  1.5938 1.0604  0.2817  1.1916  0.3272  0.6844  0.5537  10.590  1.5447 7.6972  2.7883 2.892590       3.187569  
1 1 1 -9  4   31 o 10.644  2.6968 0.0000  0.0000  ?       ?       1.4185  0.5751  ?       ?      10.644  2.6968 ?              ?         
1 1 1 -9  4   32 o 9.2883  1.9965 1.0117  0.3602  1.0117  0.3602  ?       ?       9.2883  1.9965 ?       ?      ?              ?         
1 1 1 -9  4   33 o 16.352  1.5337 3.5340  0.4078  5.1375  0.5502  1.5791  0.6076  21.963  1.2527 10.741  2.8000 11.22236       3.067438  
1 1 1 -9  4   34 o 7.7196  1.5597 0.8928  0.2743  1.0473  0.3100  0.3360  0.5886  9.4446  1.7033 5.9946  2.6133 3.450060       3.119401  
1 1 1 -9  5   1  o 171.571 7.1746 296.610 24.616  299.237 35.119  294.073 34.514  172.312 10.191 170.830 10.102 1.481613       14.34915  
1 1 1 -9  5   2  o 120.414 3.5495 142.349 8.4133  161.455 13.408  129.940 10.805  126.932 5.2815 113.895 4.7435 13.03673       7.098957  
1 1 1 -9  5   3  o 148.860 4.3924 217.672 12.865  247.344 20.540  198.517 16.503  157.012 6.5409 140.709 5.8643 16.30302       8.784828  
1 1 1 -9  5   4  o 33.607  1.4896 11.296  1.0012  11.296  1.0012  ?       ?       33.607  1.4896 ?       ?      ?              ?         
1 1 1 -9  5   5  o 32.704  1.1189 10.608  0.7286  12.043  1.0858  9.4324  0.9826  34.699  1.5645 30.709  1.5999 3.990705       2.237734  
1 1 1 -9  5   6  o 282.075 8.3949 807.270 47.358  812.426 67.345  802.227 66.610  282.956 11.900 281.194 11.844 1.762482       16.78985  
1 1 1 -9  5   7  o 317.267 9.5108 1027.65 60.341  1018.45 84.481  1037.23 86.214  315.855 13.373 318.679 13.527 -2.824738      19.02164  
1 1 1 -9  5   8  o 125.543 3.7176 156.477 9.2537  145.952 12.163  170.941 14.258  120.604 5.0427 130.482 5.4637 -9.878288      7.435138  
1 1 1 -9  5   9  o 143.934 4.2606 203.977 12.059  232.427 19.297  185.749 15.447  151.945 6.3502 135.924 5.6822 16.02121       8.521263  
1 1 1 -9  5   10 o 97.906  4.0992 96.531  8.0266  96.814  11.376  96.249  11.327  98.049  5.8010 97.764  5.7932 0.2854843      8.198340  
1 1 1 -9  5   11 o 184.598 5.5003 345.510 20.292  338.082 28.061  353.652 29.380  182.553 7.6857 186.644 7.8705 -4.091476      11.00066  
1 1 1 -9  5   12 o 161.615 4.8141 264.721 15.550  259.249 21.527  270.692 22.488  159.896 6.7316 163.335 6.8840 -3.439240      9.628256  
1 1 1 -9  5   13 o 123.453 3.6646 153.922 9.0478  153.171 12.723  154.690 12.869  123.153 5.1656 123.754 5.1995 -0.6008835     7.329264  
1 1 1 -9  5   14 o 35.660  1.1783 12.757  0.8376  13.083  1.1481  12.386  1.2247  36.151  1.5879 35.170  1.7411 0.9807358      2.356502  
1 1 1 -9  5   15 o 25.755  1.6109 6.4136  0.7889  5.9347  0.9601  7.4095  1.3844  24.336  1.9725 27.174  2.5473 -2.837809      3.221754  
1 1 1 -9  5   16 o 31.637  1.0973 9.6988  0.6693  8.8915  0.8277  11.224  1.1376  29.802  1.3887 33.473  1.6992 -3.671705      2.194517  
1 1 1 -9  5   17 o 174.522 5.2943 314.387 18.460  323.668 26.853  306.070 25.420  176.882 7.5906 172.162 7.3826 4.720505       10.58868  
1 1 1 -9  5   18 o 115.993 3.4940 137.125 8.0914  132.579 11.056  142.370 11.874  113.971 4.8502 118.014 5.0308 -4.043053      6.988075  
1 1 1 -9  5   19 o 153.512 4.7370 247.581 14.544  248.439 20.631  246.734 20.505  153.766 6.7086 153.259 6.6897 0.5079651      9.474058  
1 1 1 -9  5   20 o 42.604  1.3578 18.214  1.1551  19.642  1.6820  16.939  1.5892  44.183  1.9034 41.025  1.9368 3.157619       2.715547  
1 1 1 -9  5   21 o 41.439  1.3401 17.175  1.1003  16.341  1.4461  18.322  1.6956  40.271  1.7955 42.606  1.9898 -2.334709      2.680165  
1 1 1 -9  5   22 o 32.077  1.5314 9.5858  0.8972  8.4954  1.0472  12.594  1.7394  29.000  1.8055 35.155  2.4740 -6.154423      3.062747  
1 1 1 -9  5   23 o 45.214  1.4410 20.579  1.2953  23.035  1.9665  18.696  1.7216  47.559  2.0675 42.868  2.0080 4.690704       2.882096  
1 1 1 -9  5   24 o 14.557  1.6005 3.0789  0.4045  4.7006  0.5111  0.3597  0.6618  21.598  1.1832 7.5152  2.9742 14.08331       3.200940  
1 1 1 -9  5   25 o 20.017  1.0968 4.0184  0.3860  3.9601  0.4480  4.1865  0.7602  19.814  1.1305 20.220  1.8799 -0.4059048     2.193610  
1 1 1 -9  5   26 o 23.332  1.6906 5.7471  0.7648  7.5200  1.1045  4.1138  1.0601  26.961  2.0483 19.703  2.6902 7.257120       3.381244  
1 1 1 -9  5   27 o 16.482  1.2783 3.0959  0.3598  3.4689  0.4294  2.2161  0.6594  18.487  1.1614 14.476  2.2777 4.011292       2.556663  
1 1 1 -9  5   28 o 8.1874  1.8226 0.7305  0.2907  0.7305  0.2907  ?       ?       8.1874  1.8226 ?       ?      ?              ?         
1 1 1 -9  5   29 o 15.877  1.1772 2.5889  0.3738  2.5889  0.3738  ?       ?       15.877  1.1772 ?       ?      ?              ?         
1 1 1 -9  5   30 f 5.2003  2.4029 0.0000  0.0000  ?       ?       -0.2401 0.5882  ?       ?      5.2003  2.4029 ?              ?         
1 1 1 -9  5   32 o 20.144  1.9649 5.4492  0.6914  6.9287  0.9205  3.5345  1.0472  24.766  1.8585 15.521  3.4625 9.245517       3.929768  
1 1 1 -9  5   33 o 5.7935  1.5128 0.3906  0.2678  0.5911  0.2967  -0.4919 0.6224  6.9099  2.0202 4.6771  2.2523 2.232799       3.025568  
1 1 1 -9  5   34 o 4.5483  1.4800 -0.0167 0.2582  0.0164  0.2869  -0.1577 0.5921  4.0830  1.8010 5.0136  2.3492 -0.9306540     2.960081  
1 1 1 -9  6   1  o 266.608 7.9033 712.922 41.894  766.143 63.530  671.970 55.728  275.255 11.540 257.961 10.802 17.29419       15.80665  
1 1 1 -9  6   2  o 136.682 4.0317 183.807 10.858  207.491 17.232  168.213 13.983  143.827 5.9906 129.537 5.3973 14.28989       8.063398  
1 1 1 -9  6   3  o 277.900 8.2626 767.502 45.270  863.916 71.661  703.472 58.398  291.992 12.271 263.809 11.068 28.18283       16.52530  
1 1 1 -9  6   4  o 120.440 3.5783 143.138 8.5208  131.332 11.082  160.212 13.327  114.473 4.8404 126.408 5.2713 -11.93516      7.156528  
1 1 1 -9  6   5  o 450.443 13.731 2107.43 123.633 2151.61 178.502 2066.70 171.401 454.796 19.624 446.091 19.211 8.704895       27.46264  
1 1 1 -9  6   6  o 131.713 5.5437 0.0000  0.0000  ?       ?       174.097 14.604  ?       ?      131.713 5.5437 ?              ?         
1 1 1 -9  6   7  o 208.003 6.1848 428.929 25.352  483.139 40.202  393.137 32.666  218.605 9.1950 197.400 8.2740 21.20551       12.36961  
1 1 1 -9  6   8  f 217.711 6.4698 476.334 27.991  513.390 42.577  448.126 37.147  225.011 9.4611 210.411 8.8273 14.59967       12.93965  
1 1 1 -9  6   9  o 97.481  4.0800 94.546  7.8838  103.672 12.166  87.940  10.351  101.464 5.9954 93.497  5.5355 7.967232       8.160028  
1 1 1 -9  6   10 o 142.935 4.2327 206.007 12.100  206.444 17.138  205.572 17.086  143.086 5.9887 142.784 5.9833 0.3013916      8.465435  
1 1 1 -9  6   11 o 94.923  2.8098 90.494  5.3342  90.842  7.5608  90.150  7.5268  95.105  3.9750 94.742  3.9723 0.3627319      5.619580  
1 1 1 -9  6   12 o 30.228  1.1188 9.1778  0.6740  9.8098  0.9381  8.5037  0.9689  31.308  1.4982 29.147  1.6621 2.161320       2.237697  
1 1 1 -9  6   13 o 64.353  1.9339 41.242  2.4773  44.529  3.7315  38.652  3.3125  66.625  2.8004 62.081  2.6679 4.543770       3.867805  
1 1 1 -9  6   14 o 22.833  1.7630 4.9747  0.7340  4.6439  0.8616  5.8500  1.4014  21.528  2.0012 24.137  2.9030 -2.608456      3.525917  
1 1 1 -9  6   15 f 170.545 5.1550 298.432 17.538  312.716 25.948  286.420 23.796  174.182 7.4486 166.907 7.1284 7.274475       10.30999  
1 1 1 -9  6   16 o 58.433  1.7637 34.264  2.0603  34.083  2.8688  34.456  2.9608  58.277  2.4614 58.590  2.5267 -0.3128281     3.527426  
1 1 1 -9  6   17 o 75.504  2.2583 56.857  3.3816  53.316  4.4511  61.691  5.2006  72.774  3.0582 78.234  3.3237 -5.459816      4.516597  
1 1 1 -9  6   18 o 169.096 6.6342 310.901 21.072  311.454 25.851  309.806 36.378  171.735 7.5265 166.458 10.927 5.277115       13.26834  
1 1 1 -9  6   19 o 48.186  1.5137 23.376  1.4577  23.947  2.0410  22.781  2.0827  48.794  2.0914 47.578  2.1887 1.216427       3.027313  
1 1 1 -9  6   20 o 3.9240  1.7122 -0.0519 0.2531  -0.0519 0.2531  ?       ?       3.9240  1.7122 ?       ?      ?              ?         
1 1 1 -9  6   21 o 28.961  1.4252 8.2261  0.7850  7.7048  0.9577  9.2942  1.3707  27.645  1.7320 30.276  2.2637 -2.631292      2.850309  
1 1 1 -9  6   22 o 31.481  1.1817 10.023  0.7388  11.585  1.0600  8.5465  1.0302  33.889  1.5639 29.072  1.7719 4.817759       2.363369  
1 1 1 -9  6   23 o 33.193  1.1744 11.092  0.7641  10.816  0.9818  11.517  1.2169  32.712  1.5007 33.675  1.8069 -0.9628334     2.348802  
1 1 1 -9  6   24 o 37.769  1.2921 14.623  0.9719  15.369  1.3385  13.791  1.4136  38.835  1.7232 36.702  1.9257 2.132820       2.584156  
1 1 1 -9  6   25 o 37.644  1.6141 15.294  1.1530  16.996  1.4757  12.626  1.8475  40.706  1.8126 34.582  2.6713 6.124645       3.228205  
1 1 1 -9  6   26 o 18.218  1.5271 3.4289  0.5495  3.7128  0.8592  3.2324  0.7148  18.803  2.2849 17.634  2.0268 1.168465       3.054245  
1 1 1 -9  6   27 o 15.777  1.1365 2.5303  0.3586  2.5303  0.3586  ?       ?       15.777  1.1365 ?       ?      ?              ?         
1 1 1 -9  6   28 o 13.044  1.3836 1.6560  0.2769  1.5530  0.3054  2.1323  0.6569  12.310  1.2404 13.779  2.4736 -1.469148      2.767210  
1 1 1 -9  6   29 o 10.972  1.5117 1.8547  0.3225  2.4518  0.3789  0.2832  0.6147  15.371  1.2325 6.5742  2.7609 8.796394       3.023490  
1 1 1 -9  6   31 o 15.132  1.8938 2.9691  0.4425  3.0787  0.5015  2.5841  0.9399  16.934  1.4807 13.330  3.4861 3.604052       3.787554  
1 1 1 -9  6   32 o 15.609  2.2134 0.0000  0.0000  ?       ?       2.8956  0.6910  ?       ?      15.609  2.2134 ?              ?         
1 1 1 -9  6   34 o 6.9553  3.0888 0.0000  0.0000  ?       ?       0.6771  0.8633  ?       ?      6.9553  3.0888 ?              ?         
1 1 1 -9  7   1  o 127.763 3.7635 163.361 9.6021  169.336 14.056  158.132 13.148  129.944 5.4085 125.583 5.2348 4.360832       7.527006  
1 1 1 -9  7   2  f 311.820 9.3055 985.057 57.851  1036.32 86.008  942.705 78.178  319.071 13.478 304.569 12.834 14.50201       18.61102  
1 1 1 -9  7   3  o 244.422 7.2453 603.734 35.412  611.095 50.651  596.695 49.529  245.865 10.301 242.979 10.192 2.886734       14.49066  
1 1 1 -9  7   4  o 418.416 12.706 1812.09 106.303 1834.15 152.208 1791.07 148.530 420.809 18.085 416.023 17.851 4.786469       25.41137  
1 1 1 -9  7   5  o 432.409 13.203 1945.92 114.148 1916.32 158.985 1977.42 163.991 429.152 18.523 435.666 18.821 -6.513885      26.40693  
1 1 1 -9  7   6  o 129.368 3.8255 165.993 9.8049  182.313 15.171  154.286 12.849  134.743 5.6295 123.993 5.1813 10.74958       7.651001  
1 1 1 -9  7   7  o 200.178 5.9409 404.960 23.779  399.537 33.192  410.678 34.083  198.816 8.3474 201.541 8.4556 -2.725021      11.88177  
1 1 1 -9  7   8  o 176.228 7.4717 315.255 26.210  299.075 35.079  335.703 39.436  171.249 10.242 181.206 10.881 -9.957123      14.94344  
1 1 1 -9  7   9  o 42.662  1.3585 17.773  1.1304  16.362  1.4250  20.168  1.8567  40.436  1.7620 44.888  2.0682 -4.451443      2.716988  
1 1 1 -9  7   10 f 61.438  1.8478 37.808  2.2696  37.639  3.1620  37.987  3.2597  61.298  2.5792 61.578  2.6468 -0.2801933     3.695695  
1 1 1 -9  7   11 o 58.069  1.7969 33.044  2.0588  38.462  3.2537  29.426  2.6588  61.947  2.6262 54.192  2.4532 7.755157       3.593721  
1 1 1 -9  7   12 o 119.831 3.5692 142.511 8.4376  130.939 10.906  159.768 13.318  113.933 4.7860 125.730 5.2962 -11.79696      7.138307  
1 1 1 -9  7   13 o 132.591 5.6783 180.996 15.058  181.849 21.372  180.155 21.218  132.896 8.0408 132.286 8.0199 0.6106873      11.35664  
1 1 1 -9  7   14 o 118.143 3.5281 140.671 8.3028  149.433 12.435  133.622 11.153  121.404 5.1212 114.881 4.8543 6.522621       7.056269  
1 1 1 -9  7   15 o 165.138 6.2387 284.588 19.302  287.538 33.764  283.156 23.525  164.477 10.264 165.800 7.0945 -1.323380      12.47731  
1 1 1 -9  7   16 o 64.865  1.9546 42.227  2.5343  43.570  3.6566  40.986  3.5157  65.855  2.7763 63.875  2.7520 1.980091       3.909128  
1 1 1 -9  7   17 o 85.979  2.5751 74.678  4.4239  77.116  6.4279  72.483  6.0980  87.300  3.6815 84.657  3.6015 2.642166       5.150197  
1 1 1 -9  7   18 o 60.639  2.5708 37.043  3.1178  37.043  3.1178  ?       ?       60.639  2.5708 ?       ?      ?              ?         
1 1 1 -9  7   19 o 59.270  1.8122 35.442  2.1457  37.115  3.1266  33.952  2.9501  60.585  2.5803 57.955  2.5452 2.630741       3.624332  
1 1 1 -9  7   20 o 33.655  1.2011 11.352  0.8042  13.102  1.1764  9.8172  1.1020  36.088  1.6300 31.222  1.7647 4.866072       2.402292  
1 1 1 -9  7   21 o 21.896  1.3551 4.2595  0.4898  3.8661  0.5439  5.9460  1.1263  19.605  1.3872 24.187  2.3283 -4.581564      2.710182  
1 1 1 -9  7   22 o 40.971  1.3519 17.008  1.1057  18.523  1.5981  15.617  1.5314  42.731  1.8700 39.211  1.9528 3.520638       2.703744  
1 1 1 -9  7   23 o 20.902  1.1322 4.5297  0.4296  4.6864  0.5151  4.1716  0.7786  21.570  1.1939 20.234  1.9241 1.335749       2.264436  
1 1 1 -9  7   24 o 35.609  1.2598 12.839  0.8921  14.918  1.3247  11.115  1.2068  38.245  1.7319 32.974  1.8299 5.270210       2.519517  
1 1 1 -9  7   25 o 20.257  2.1566 4.2550  0.8737  4.2550  0.8737  ?       ?       20.257  2.1566 ?       ?      ?              ?         
1 1 1 -9  7   26 o 23.203  1.0946 5.5106  0.4772  5.4989  0.5830  5.5342  0.8309  23.262  1.2531 23.144  1.7952 0.1184101      2.189235  
1 1 1 -9  7   27 o 26.557  1.1447 7.4108  0.5960  9.0371  0.8432  5.7870  0.8426  29.616  1.4236 23.498  1.7929 6.118326       2.289379  
1 1 1 -9  7   28 o 16.317  1.1943 2.4596  0.3248  2.2182  0.3622  3.4514  0.7341  14.700  1.2319 17.934  2.0465 -3.234098      2.388673  
1 1 1 -9  7   29 o 10.578  1.6642 1.3470  0.2877  1.3753  0.3211  1.2320  0.6476  11.420  1.4059 9.7356  3.0169 1.684368       3.328405  
1 1 1 -9  7   30 o 8.5289  1.2542 1.0220  0.3299  1.7903  0.3777  -1.4514 0.6776  12.963  1.4567 4.0952  2.0420 8.867424       2.508343  
1 1 1 -9  7   31 o 9.1517  3.5916 0.0000  0.0000  ?       ?       1.3118  0.9577  ?       ?      9.1517  3.5916 ?              ?         
1 1 1 -9  7   32 o 10.775  1.3583 1.9064  0.3435  2.8821  0.4158  -0.1883 0.6093  16.407  1.2672 5.1437  2.4030 11.26345       2.716687  
1 1 1 -9  7   33 o 3.6188  1.7148 -0.2635 0.3336  -0.2635 0.3336  ?       ?       3.6188  1.7148 ?       ?      ?              ?         
1 1 1 -9  8   1  o 191.298 5.6635 368.580 21.668  369.470 30.703  367.697 30.584  191.527 8.0152 191.068 8.0034 0.4580841      11.32691  
1 1 1 -9  8   2  o 324.375 9.7153 1074.79 63.026  1069.58 88.696  1080.09 89.575  323.599 13.705 325.151 13.774 -1.551788      19.43067  
1 1 1 -9  8   3  o 187.437 5.5447 353.808 20.782  357.853 29.705  349.930 29.086  188.479 7.8803 186.395 7.8023 2.084885       11.08939  
1 1 1 -9  8   4  o 190.501 5.6428 364.875 21.453  352.301 29.217  379.586 31.602  186.980 7.8128 194.022 8.1438 -7.041748      11.28550  
1 1 1 -9  8   5  o 110.116 3.2530 121.402 7.1552  125.642 10.442  117.650 9.8242  111.921 4.6648 108.312 4.5352 3.609207       6.506040  
1 1 1 -9  8   6  o 16.788  1.4092 3.1918  0.4069  4.0880  0.5251  1.8452  0.6437  20.216  1.2987 13.360  2.5014 6.855813       2.818477  
1 1 1 -9  8   7  o 104.492 4.3742 109.882 9.1349  112.708 13.223  107.302 12.634  105.768 6.2510 103.216 6.1203 2.551559       8.748329  
1 1 1 -9  8   8  o 74.318  2.2161 55.271  3.2908  57.194  4.7831  53.542  4.5346  75.542  3.1659 73.094  3.1019 2.448311       4.432230  
1 1 1 -9  8   9  o 92.315  2.7406 84.705  5.0223  92.261  7.6905  79.086  6.6316  95.857  4.0115 88.773  3.7352 7.084007       5.481186  
1 1 1 -9  8   10 o 96.410  2.8644 92.953  5.5026  98.816  8.2237  88.201  7.4042  99.136  4.1477 93.683  3.9517 5.452904       5.728827  
1 1 1 -9  8   11 o 58.317  1.7850 32.977  2.0354  39.410  3.3342  29.155  2.5698  62.695  2.6590 53.939  2.3822 8.756222       3.570023  
1 1 1 -9  8   12 o 60.885  2.6420 37.022  3.1934  35.192  4.2251  39.460  4.8770  59.159  3.5710 62.611  3.8947 -3.451904      5.284008  
1 1 1 -9  8   13 f 59.621  1.8068 35.643  2.1521  35.203  2.9654  36.132  3.1281  59.237  2.5030 60.006  2.6065 -0.7690010     3.613684  
1 1 1 -9  8   14 o 70.480  2.1244 49.561  2.9796  53.572  4.4960  46.420  3.9788  72.995  3.0797 67.965  2.9271 5.029831       4.248809  
1 1 1 -9  8   15 o 27.809  1.8232 0.0000  0.0000  ?       ?       7.7483  1.0140  ?       ?      27.809  1.8232 ?              ?         
1 1 1 -9  8   16 o 40.690  1.3472 16.650  1.0930  17.415  1.5108  15.810  1.5831  41.679  1.8124 39.702  1.9937 1.977352       2.694432  
1 1 1 -9  8   17 o 88.379  2.6578 79.089  4.6925  82.086  6.8399  76.424  6.4498  89.944  3.8023 86.815  3.7147 3.128975       5.315681  
1 1 1 -9  8   18 o 58.044  2.2460 34.162  2.4003  34.163  2.8811  34.159  4.3397  58.202  2.4751 57.885  3.7485 0.3173103      4.491936  
1 1 1 -9  8   19 o 42.992  1.4093 18.645  1.2104  19.460  1.7005  17.808  1.7233  43.955  1.9343 42.029  2.0501 1.926048       2.818603  
1 1 1 -9  8   20 o 24.795  1.3981 6.2488  0.6515  6.3187  0.7981  6.1090  1.1279  25.050  1.5929 24.540  2.2981 0.5104828      2.796160  
1 1 1 -9  8   21 o 33.242  1.2194 11.142  0.8045  13.131  1.1705  9.3621  1.1075  36.067  1.6227 30.418  1.8206 5.648897       2.438745  
1 1 1 -9  8   22 o 26.952  1.3668 7.3291  0.7368  7.3291  0.7368  ?       ?       26.952  1.3668 ?       ?      ?              ?         
1 1 1 -9  8   23 o 26.735  1.1804 7.4514  0.6146  8.8987  0.8426  5.8063  0.8984  29.641  1.4213 23.828  1.8851 5.812433       2.360859  
1 1 1 -9  8   24 f 19.608  2.0187 3.0692  0.6699  2.0210  0.7542  6.9860  1.4579  13.568  2.8679 25.649  2.8419 -12.08190      4.037471  
1 1 1 -9  8   25 o 28.369  1.1467 8.3480  0.6421  9.2375  0.8751  7.3103  0.9451  30.094  1.4539 26.644  1.7737 3.449881       2.293380  
1 1 1 -9  8   26 o 15.822  2.2417 0.0000  0.0000  ?       ?       2.6601  0.7094  ?       ?      15.822  2.2417 ?              ?         
1 1 1 -9  8   27 o 14.553  2.4126 0.0000  0.0000  ?       ?       2.3174  0.7022  ?       ?      14.553  2.4126 ?              ?         
1 1 1 -9  8   28 o 12.741  1.6127 1.9467  0.3091  2.0184  0.3456  1.6598  0.6912  13.957  1.2382 11.524  2.9782 2.432989       3.225353  
1 1 1 -9  8   30 o 8.8969  1.8463 1.0110  0.2944  1.0404  0.3123  0.7767  0.8818  9.7912  1.5947 8.0027  3.3306 1.788525       3.692662  
1 1 1 -9  8   31 o 9.7735  1.2118 1.5718  0.3272  2.4871  0.3794  -1.0838 0.6463  15.330  1.2375 4.2173  2.0839 11.11235       2.423663  
1 1 1 -9  8   32 o 4.5207  2.2055 0.0000  0.0000  ?       ?       -0.7661 0.6518  ?       ?      4.5207  2.2055 ?              ?         
1 1 1 -9  8   33 o 5.7919  1.8672 0.0394  0.5233  0.5267  0.6428  -0.9181 0.9012  6.5414  2.7884 5.0424  2.4842 1.498924       3.734474  
1 1 1 -9  9   1  o 186.701 5.5262 351.069 20.621  343.973 28.539  358.821 29.828  184.745 7.7240 188.656 7.9054 -3.910507      11.05238  
1 1 1 -9  9   2  o 234.871 6.9870 558.879 32.821  559.842 46.436  557.918 46.395  235.074 9.8769 234.668 9.8852 0.4067841      13.97390  
1 1 1 -9  9   3  o 160.668 4.7532 259.750 15.271  256.934 21.382  262.681 21.819  159.784 6.6909 161.551 6.7529 -1.767548      9.506313  
1 1 1 -9  9   4  o 255.930 7.6512 666.960 39.163  668.217 55.474  665.711 55.297  256.167 10.828 255.693 10.813 0.4746094      15.30248  
1 1 1 -9  9   5  o 189.371 8.0379 364.743 30.310  388.306 45.503  345.949 40.638  194.719 11.684 184.024 11.041 10.69424       16.07588  
1 1 1 -9  9   6  o 47.364  2.0279 22.367  1.9108  21.525  2.5543  23.437  2.8794  46.359  2.7549 48.368  2.9766 -2.009003      4.055768  
1 1 1 -9  9   7  o 100.404 2.9660 101.158 5.9532  103.091 8.5801  99.364  8.2667  101.324 4.2340 99.483  4.1548 1.840965       5.932055  
1 1 1 -9  9   8  o 65.255  1.9733 42.191  2.5479  39.618  3.3288  45.830  3.9593  62.886  2.6467 67.623  2.9275 -4.737095      3.946517  
1 1 1 -9  9   9  o 88.406  2.6263 78.362  4.6382  81.246  6.7616  75.799  6.3744  89.935  3.7592 86.878  3.6686 3.057877       5.252616  
1 1 1 -9  9   10 o 209.333 6.3287 448.199 26.360  423.828 35.197  479.331 39.780  203.082 8.6656 215.584 9.2260 -12.50154      12.65749  
1 1 1 -9  9   11 o 68.409  2.9452 45.830  3.9353  41.485  4.9658  53.167  6.4527  64.206  3.8671 72.613  4.4432 -8.407074      5.890358  
1 1 1 -9  9   12 o 21.088  1.1669 4.4502  0.4921  4.4502  0.4921  ?       ?       21.088  1.1669 ?       ?      ?              ?         
1 1 1 -9  9   13 o 68.309  2.0557 46.767  2.8011  45.409  3.8041  48.374  4.1399  67.237  2.8289 69.380  2.9835 -2.143570      4.111449  
1 1 1 -9  9   14 o 61.094  1.8567 36.731  2.2281  33.806  2.8488  41.338  3.5754  58.040  2.4542 64.148  2.7869 -6.107826      3.713457  
1 1 1 -9  9   15 o 79.895  2.9097 65.186  4.4777  62.155  7.3062  67.010  5.6667  78.263  4.6678 81.527  3.4754 -3.264061      5.819469  
1 1 1 -9  9   16 o 79.292  2.3845 63.414  3.7739  61.568  5.1481  65.559  5.5485  78.066  3.2973 80.519  3.4454 -2.452644      4.768978  
1 1 1 -9  9   17 o 34.881  1.2736 12.261  0.8785  12.548  1.1663  11.884  1.3355  35.366  1.6490 34.396  1.9414 0.9699974      2.547157  
1 1 1 -9  9   18 o 24.967  1.2279 6.4685  0.5902  8.2050  0.8183  4.5866  0.8519  28.593  1.4310 21.341  1.9959 7.251377       2.455864  
1 1 1 -9  9   19 o 32.461  1.6062 10.704  1.0360  12.182  1.4724  9.2538  1.4579  34.715  2.1207 30.208  2.4130 4.506973       3.212485  
1 1 1 -9  9   20 o 41.157  1.3949 17.086  1.1445  19.131  1.6682  15.267  1.5731  43.489  1.9179 38.824  2.0260 4.665112       2.789795  
1 1 1 -9  9   21 o 65.013  2.0363 43.282  2.6187  40.681  3.4191  46.974  4.0729  62.794  2.7224 67.232  3.0290 -4.437767      4.072659  
1 1 1 -9  9   22 o 66.271  2.0835 45.198  2.7308  50.909  4.2659  41.233  3.5545  69.643  3.0627 62.899  2.8256 6.744938       4.167005  
1 1 1 -9  9   23 o 47.660  2.3091 23.072  2.1285  29.569  3.6192  19.637  2.6317  52.330  3.4581 42.991  3.0608 9.339096       4.618113  
1 1 1 -9  9   24 o 40.469  1.4008 16.055  1.1045  21.073  1.8282  13.170  1.3860  45.176  2.0234 35.761  1.9378 9.415138       2.801644  
1 1 1 -9  9   25 o 14.195  1.2224 2.0461  0.3470  2.0461  0.3470  ?       ?       14.195  1.2224 ?       ?      ?              ?         
1 1 1 -9  9   26 o 16.476  2.3889 0.0000  0.0000  ?       ?       2.9455  0.7872  ?       ?      16.476  2.3889 ?              ?         
1 1 1 -9  9   27 o 19.110  1.1785 3.7396  0.4504  3.7396  0.4504  ?       ?       19.110  1.1785 ?       ?      ?              ?         
1 1 1 -9  9   28 o 9.8109  2.9566 0.0000  0.0000  ?       ?       1.2358  0.6278  ?       ?      9.8109  2.9566 ?              ?         
1 1 1 -9  9   29 o 8.8598  1.3819 1.2542  0.3546  1.8120  0.3842  -1.9484 0.9205  13.043  1.4728 4.6771  2.3386 8.365372       2.763722  
1 1 1 -9  9   30 o 14.515  1.3650 2.2885  0.3378  2.1977  0.3862  2.5839  0.6968  14.368  1.3439 14.662  2.3763 -0.2937851     2.729934  
1 1 1 -9  9   31 o 2.7711  1.3837 -0.7605 0.3164  -0.7605 0.3164  ?       ?       2.7711  1.3837 ?       ?      ?              ?         
1 1 1 -9  9   32 o 8.2839  2.3137 1.2536  0.6070  1.5353  0.7629  0.7675  1.0020  9.3552  3.2844 7.2126  3.2596 2.142617       4.627402  
1 1 1 -9  10  1  o 73.212  2.1739 53.582  3.1781  51.973  4.3498  55.423  4.6546  72.038  3.0191 74.386  3.1287 -2.348259      4.347809  
1 1 1 -9  10  2  o 142.708 4.2163 204.715 12.026  200.160 16.633  209.703 17.406  141.056 5.8960 144.360 6.0288 -3.303970      8.432650  
1 1 1 -9  10  3  o 290.580 8.7667 867.340 50.903  846.704 70.234  890.173 73.880  287.048 12.234 294.112 12.560 -7.063019      17.53332  
1 1 1 -9  10  4  f 70.328  2.9560 49.087  4.1243  53.861  6.3397  45.583  5.4305  73.252  4.3274 67.405  4.0282 5.846565       5.912075  
1 1 1 -9  10  5  f 37.148  1.1680 13.737  0.8648  13.009  1.1651  14.631  1.2904  36.057  1.6157 38.238  1.6873 -2.180958      2.336064  
1 1 1 -9  10  6  o 125.493 3.7115 158.249 9.3022  153.441 12.755  163.711 13.596  123.474 5.1651 127.512 5.3312 -4.038521      7.422926  
1 1 1 -9  10  7  o 87.169  2.5772 75.880  4.4755  72.225  6.0180  80.403  6.6946  84.840  3.5467 89.497  3.7401 -4.657333      5.154370  
1 1 1 -9  10  8  o 111.920 3.3248 125.551 7.4127  119.574 9.9644  132.959 11.092  108.974 4.5719 114.866 4.8284 -5.892342      6.649505  
1 1 1 -9  10  9  o 81.592  2.4252 66.763  3.9526  64.963  5.4300  68.792  5.7646  80.429  3.3756 82.754  3.4829 -2.325043      4.850332  
1 1 1 -9  10  10 o 136.458 5.8285 191.403 15.895  187.094 21.977  196.130 23.018  134.894 8.1460 138.022 8.3384 -3.128616      11.65699  
1 1 1 -9  10  11 o 53.002  1.6531 27.421  1.7236  32.394  2.7593  24.239  2.2072  56.833  2.4276 49.172  2.2444 7.660969       3.306102  
1 1 1 -9  10  12 o 51.776  1.6017 26.422  1.6316  24.506  2.0958  29.371  2.5995  49.442  2.1194 54.109  2.4021 -4.667030      3.203465  
1 1 1 -9  10  13 o 189.824 5.8047 374.525 22.021  366.407 30.453  383.423 31.882  187.759 8.1096 191.890 8.3074 -4.130920      11.60947  
1 1 1 -9  10  14 o 95.868  2.8649 92.856  5.4928  92.839  7.7333  92.874  7.8032  95.863  4.0335 95.873  4.0695 -0.9757996E-02 5.729758  
1 1 1 -9  10  15 o 30.176  1.2818 9.2781  0.7564  11.443  1.0657  7.0807  1.0737  33.790  1.5770 26.561  2.0212 7.228716       2.563622  
1 1 1 -9  10  16 o 76.290  2.3003 58.752  3.5017  57.008  4.7658  60.797  5.1623  75.084  3.1736 77.496  3.3307 -2.412025      4.600580  
1 1 1 -9  10  17 o 64.123  1.9869 40.922  2.5206  46.641  3.9335  36.937  3.2833  67.832  2.8995 60.414  2.7173 7.417625       3.973730  
1 1 1 -9  10  18 o 71.181  3.1101 52.620  4.4191  55.289  6.5003  50.327  6.0259  72.811  4.4638 69.551  4.3320 3.260628       6.220262  
1 1 1 -9  10  19 o 45.125  1.4560 20.616  1.3100  20.665  1.7856  20.559  1.9278  45.204  1.9750 45.045  2.1399 0.1594276      2.912033  
1 1 1 -9  10  20 o 57.302  1.7954 33.591  2.0519  32.945  2.7888  34.353  3.0299  56.747  2.4572 57.858  2.6184 -1.111465      3.590810  
1 1 1 -9  10  21 o 70.443  2.2191 51.074  3.0889  57.845  4.8459  46.440  4.0089  74.174  3.2665 66.712  3.0047 7.462112       4.438286  
1 1 1 -9  10  22 o 21.633  2.2232 5.3027  0.8688  6.0727  1.1077  4.0718  1.4006  24.233  2.2855 19.032  3.8140 5.200893       4.446423  
1 1 1 -9  10  23 o 26.678  1.3729 7.2238  0.7325  7.2238  0.7325  ?       ?       26.678  1.3729 ?       ?      ?              ?         
1 1 1 -9  10  24 o 31.779  1.2068 10.448  0.7617  11.215  1.0456  9.5804  1.1118  33.092  1.5798 30.466  1.8247 2.625765       2.413562  
1 1 1 -9  10  25 o 10.864  1.7059 1.1640  0.2873  1.0967  0.3141  1.5086  0.7107  10.320  1.5216 11.408  3.0536 -1.088039      3.411751  
1 1 1 -9  10  27 o 5.0500  1.6448 -0.1452 0.2475  -0.1946 0.2646  0.2000  0.7001  3.4499  1.6008 6.6500  2.8739 -3.200069      3.289690  
1 1 1 -9  10  28 o 5.0255  1.6868 -0.1645 0.3142  -0.0946 0.3346  -0.6858 0.9133  4.2126  1.8948 5.8384  2.7911 -1.625758      3.373520  
1 1 1 -9  10  29 o 23.007  1.2284 6.0040  0.5298  6.4836  0.6656  5.1750  0.8751  24.723  1.3462 21.292  2.0551 3.431578       2.456723  
1 1 1 -9  10  30 o 5.3855  1.6633 0.1594  0.3030  0.3012  0.3213  -0.9762 0.9092  5.4899  2.0971 5.2811  2.5823 0.2087741      3.326585  
1 1 1 -9  10  31 o 5.8491  1.9660 -0.3113 0.6329  0.0553  0.7541  -1.1852 1.1642  6.0197  2.7567 5.6784  2.8037 0.3413649      3.931999  
1 1 1 -9  10  32 o 11.229  3.0567 0.0000  0.0000  ?       ?       1.9552  0.7047  ?       ?      11.229  3.0567 ?              ?         
1 1 1 -9  11  1  o 242.029 7.2604 598.117 35.104  582.056 48.275  616.141 51.138  238.666 10.113 245.393 10.420 -6.727524      14.52072  
1 1 1 -9  11  2  o 67.397  2.8305 45.001  3.7743  41.872  4.9246  49.456  5.8758  64.605  3.8113 70.190  4.1857 -5.584183      5.660915  
1 1 1 -9  11  3  f 100.374 4.2092 101.293 8.4326  105.770 12.416  97.460  11.489  102.412 6.0620 98.336  5.8415 4.075851       8.418501  
1 1 1 -9  11  4  o 135.822 4.0229 185.152 10.892  176.946 14.703  195.133 16.215  132.527 5.5472 139.117 5.8278 -6.590469      8.045776  
1 1 1 -9  11  5  f 178.006 5.2997 320.403 18.815  307.131 25.486  336.302 27.893  174.028 7.3223 181.984 7.6637 -7.956268      10.59942  
1 1 1 -9  11  6  f 164.854 4.9113 274.741 16.146  263.214 21.853  288.598 23.960  161.116 6.7816 168.592 7.1059 -7.476364      9.822678  
1 1 1 -9  11  7  o 36.390  1.1547 13.106  0.8337  12.145  1.0983  14.413  1.2807  34.835  1.5765 37.946  1.6875 -3.110828      2.309305  
1 1 1 -9  11  8  o 75.220  3.1677 56.463  4.7279  61.275  7.2538  52.909  6.2340  77.957  4.6525 72.483  4.3004 5.473900       6.335485  
1 1 1 -9  11  9  o 59.987  1.7993 36.070  2.1577  35.569  2.9989  36.608  3.1069  59.557  2.5177 60.417  2.5712 -0.8596497     3.598609  
1 1 1 -9  11  10 o 45.476  1.3922 20.710  1.2657  20.371  1.7606  21.073  1.8209  45.091  1.9522 45.860  1.9853 -0.7682877     2.784365  
1 1 1 -9  11  11 o 47.227  1.4415 22.264  1.3576  21.226  1.8370  23.512  2.0153  46.021  1.9958 48.432  2.0805 -2.410820      2.883020  
1 1 1 -9  11  12 o 165.022 4.9881 279.489 16.419  268.100 22.261  293.076 24.314  161.455 6.8938 168.589 7.2111 -7.133667      9.976213  
1 1 1 -9  11  13 o 101.456 3.0279 104.001 6.1391  101.923 8.4857  106.282 8.8926  100.408 4.2256 102.503 4.3377 -2.095032      6.055716  
1 1 1 -9  11  14 o 67.240  2.0471 45.540  2.7519  45.615  3.8418  45.462  3.9436  67.303  2.8541 67.177  2.9353 0.1265335      4.094105  
1 1 1 -9  11  15 f 44.898  1.4883 19.993  1.3276  23.276  2.0073  17.441  1.7699  48.133  2.0852 41.662  2.1241 6.471020       2.976561  
1 1 1 -9  11  16 f 61.801  2.6685 38.839  3.2898  41.388  4.8714  36.701  4.4607  63.639  3.8273 59.963  3.7196 3.676254       5.336998  
1 1 1 -9  11  17 o 70.797  2.6808 51.284  3.5447  50.803  4.2992  52.304  6.2647  70.630  3.0434 70.963  4.4141 -0.3325348     5.361568  
1 1 1 -9  11  18 o 34.617  1.2892 12.093  0.8843  14.357  1.2792  10.020  1.2239  37.742  1.6947 31.492  1.9432 6.250290       2.578349  
1 1 1 -9  11  19 o 23.983  1.2052 5.7583  0.5227  5.6886  0.6174  5.9347  0.9824  23.780  1.2980 24.186  2.0310 -0.4054985     2.410372  
1 1 1 -9  11  20 o 50.759  1.6489 25.982  1.6589  30.002  2.5619  23.079  2.1770  54.063  2.3693 47.456  2.2937 6.607384       3.297737  
1 1 1 -9  11  21 f 20.509  2.2720 4.5296  0.8250  4.5398  0.9867  4.5059  1.5038  20.957  2.3541 20.062  3.8867 0.8943748      4.544022  
1 1 1 -9  11  22 o 24.466  1.2964 6.0569  0.6343  6.0569  0.6343  ?       ?       24.466  1.2964 ?       ?      ?              ?         
1 1 1 -9  11  23 o 19.917  1.1305 3.2893  0.3617  2.8559  0.3959  5.4746  0.8890  16.800  1.1783 23.034  1.9297 -6.233883      2.261016  
1 1 1 -9  11  24 o 4.8654  2.3763 0.0000  0.0000  ?       ?       -1.2910 0.7640  ?       ?      4.8654  2.3763 ?              ?         
1 1 1 -9  11  25 o 30.839  1.2219 10.021  0.7403  10.362  0.9720  9.5504  1.1423  31.611  1.5375 30.067  1.8995 1.543945       2.443749  
1 1 1 -9  11  26 o 7.2439  2.9933 0.0000  0.0000  ?       ?       0.3650  0.7044  ?       ?      7.2439  2.9933 ?              ?         
1 1 1 -9  11  27 o 4.4667  1.9432 0.0130  0.3241  0.0130  0.3241  ?       ?       4.4667  1.9432 ?       ?      ?              ?         
1 1 1 -9  11  28 o 11.562  1.8424 1.6494  0.5404  0.1076  0.7560  3.2600  0.7727  6.4186  2.8687 16.706  2.3127 -10.28687      3.684885  
1 1 1 -9  11  29 o 8.8509  1.8471 0.9043  0.3163  0.9043  0.3163  ?       ?       8.8509  1.8471 ?       ?      ?              ?         
1 1 1 -9  11  30 o 7.5559  2.2046 0.6079  0.6637  1.4506  0.8173  -1.0246 1.1376  9.3847  3.3889 5.7271  2.8209 3.657620       4.409282  
1 1 1 -9  11  31 o 3.1374  1.5454 -0.6059 0.3484  -0.6059 0.3484  ?       ?       3.1374  1.5454 ?       ?      ?              ?         
1 1 1 -9  12  1  o 164.677 7.0029 277.894 23.062  280.439 32.901  275.436 32.336  165.401 9.9457 163.953 9.8613 1.447830       14.00582  
1 1 1 -9  12  2  o 157.253 4.6681 249.404 14.648  240.095 19.929  260.344 21.605  154.106 6.4659 160.399 6.7347 -6.293198      9.336158  
1 1 1 -9  12  3  o 34.777  1.1384 12.030  0.7894  13.118  1.1727  11.129  1.0674  36.206  1.6194 33.348  1.6005 2.858009       2.276863  
1 1 1 -9  12  4  o 87.696  2.5998 77.122  4.5547  75.101  6.2649  79.387  6.6336  86.484  3.6220 88.907  3.7307 -2.422501      5.199667  
1 1 1 -9  12  5  o 85.678  2.5369 73.193  4.3217  69.038  5.7501  78.588  6.5519  82.917  3.4674 88.439  3.7042 -5.522957      5.073804  
1 1 1 -9  12  6  o 147.894 6.3281 223.294 18.590  209.522 24.623  241.551 28.350  142.790 8.6221 152.998 9.2650 -10.20831      12.65626  
1 1 1 -9  12  7  o 68.821  2.9141 46.062  3.9090  40.944  4.9061  54.958  6.4688  63.796  3.8451 73.846  4.3799 -10.04993      5.828264  
1 1 1 -9  12  8  o 110.132 3.2754 120.802 7.1362  111.721 9.3034  133.783 11.123  105.222 4.4209 115.042 4.8343 -9.819893      6.550886  
1 1 1 -9  12  9  o 28.475  0.9835 8.1135  0.5600  7.9501  0.7839  8.2838  0.8003  28.182  1.3907 28.767  1.3910 -0.5854187     1.966931  
1 1 1 -9  12  10 o 37.748  1.1947 14.241  0.9008  13.692  1.2358  14.864  1.3158  36.974  1.6712 38.522  1.7079 -1.548092      2.389498  
1 1 1 -9  12  11 o 135.315 4.0548 185.934 10.938  177.775 14.775  195.831 16.272  132.107 5.5919 138.523 5.8733 -6.415985      8.109578  
1 1 1 -9  12  12 o 127.707 3.8241 165.415 9.7372  158.382 13.165  173.909 14.468  124.777 5.2755 130.637 5.5375 -5.860497      7.648133  
1 1 1 -9  12  13 o 91.966  2.7518 84.691  5.0158  78.797  6.5830  92.848  7.7444  88.243  3.7300 95.688  4.0467 -7.445518      5.503517  
1 1 1 -9  12  14 f 39.284  1.6183 16.004  1.2317  12.634  1.8492  18.692  1.6513  35.417  2.6105 43.151  1.9134 -7.733589      3.236647  
1 1 1 -9  12  15 o 51.554  2.2332 26.928  2.2977  26.527  3.1384  27.390  3.3732  51.162  3.0671 51.946  3.2468 -0.7843018     4.466417  
1 1 1 -9  12  16 o 45.690  2.0033 21.035  1.8306  21.035  1.8306  ?       ?       45.690  2.0033 ?       ?      ?              ?         
1 1 1 -9  12  17 o 8.8429  4.0146 0.0000  0.0000  ?       ?       -0.7811 1.5393  ?       ?      8.8429  4.0146 ?              ?         
1 1 1 -9  12  18 o 21.776  1.2432 4.7664  0.5414  4.7664  0.5414  ?       ?       21.776  1.2432 ?       ?      ?              ?         
1 1 1 -9  12  19 o 24.559  1.6688 3.6122  0.4189  3.2964  0.4291  10.036  1.9355  18.100  1.1854 31.018  3.1199 -12.91821      3.337526  
1 1 1 -9  12  20 o 21.283  1.7017 4.2987  0.6939  6.5358  1.1803  3.1171  0.8578  25.195  2.3424 17.372  2.4691 7.822847       3.403417  
1 1 1 -9  12  21 o 22.898  1.1728 5.0647  0.4754  4.7730  0.5488  5.9410  0.9513  21.732  1.2627 24.063  1.9767 -2.330862      2.345562  
1 1 1 -9  12  22 o 12.701  3.1176 0.0000  0.0000  ?       ?       1.8008  0.7871  ?       ?      12.701  3.1176 ?              ?         
1 1 1 -9  12  23 o 26.000  1.2345 7.2102  0.6179  8.6023  0.8310  5.4881  0.9242  29.034  1.4310 22.967  2.0120 6.067335       2.469028  
1 1 1 -9  12  26 o 16.185  1.9546 3.7896  0.4666  4.3125  0.5323  2.0541  0.9698  20.325  1.3094 12.046  3.6835 8.279648       3.909297  
1 1 1 -9  12  27 o 9.7000  1.5359 1.4172  0.3244  1.8406  0.3722  0.0776  0.6621  13.218  1.4079 6.1819  2.7302 7.036216       3.071851  
1 1 1 -9  12  28 o 15.729  1.4870 2.6584  0.4678  2.6584  0.4678  ?       ?       15.729  1.4870 ?       ?      ?              ?         
1 1 1 -9  12  29 o 12.567  2.7487 2.5818  0.7490  2.1057  0.9568  3.3352  1.2037  11.297  3.6878 13.837  4.0771 -2.539525      5.497500  
1 1 1 -9  12  30 o 11.583  1.5630 0.7686  0.3012  0.2925  0.3236  3.8489  0.8232  5.4183  2.0958 17.747  2.3193 -12.32852      3.125939  
1 1 1 -9  12  31 o 10.809  3.1656 0.0000  0.0000  ?       ?       1.8982  0.7278  ?       ?      10.809  3.1656 ?              ?         
1 1 1 -9  13  1  o 28.348  0.9776 8.0170  0.5533  7.6394  0.7557  8.4532  0.8123  27.631  1.3675 29.065  1.3973 -1.434093      1.955128  
1 1 1 -9  13  2  o 118.309 3.5097 140.722 8.2835  135.212 11.243  147.265 12.252  115.806 4.8541 120.812 5.0705 -5.006325      7.019430  
1 1 1 -9  13  3  f 109.806 3.2580 120.106 7.0894  111.852 9.3001  131.555 10.953  105.389 4.4123 114.223 4.7948 -8.833740      6.515960  
1 1 1 -9  13  4  o 61.881  2.6188 38.493  3.2409  38.217  4.5963  38.766  4.5704  61.659  3.7272 62.104  3.6797 -0.4450874     5.237551  
1 1 1 -9  13  5  o 105.043 4.4531 107.793 9.0720  95.685  11.287  129.892 15.248  97.155  5.8087 112.930 6.7512 -15.77486      8.906145  
1 1 1 -9  13  6  o 21.378  1.2249 0.0000  0.0000  ?       ?       4.5733  0.5237  ?       ?      21.378  1.2249 ?              ?         
1 1 1 -9  13  7  o 37.787  1.2079 14.149  0.9054  13.201  1.1921  15.442  1.3919  36.308  1.6417 39.265  1.7724 -2.956841      2.415850  
1 1 1 -9  13  8  o 67.519  2.0164 45.389  2.7041  42.618  3.5800  49.071  4.1261  65.151  2.7475 69.888  2.9519 -4.736870      4.032705  
1 1 1 -9  13  9  o 119.773 3.5752 143.989 8.4896  134.161 11.155  157.513 13.087  115.041 4.8485 124.504 5.2555 -9.463051      7.150400  
1 1 1 -9  13  10 o 79.358  2.3638 62.626  3.7165  58.178  4.8702  68.827  5.7506  76.047  3.2021 82.670  3.4781 -6.623055      4.727643  
1 1 1 -9  13  11 o 83.374  2.4846 69.421  4.1127  65.015  5.4345  75.327  6.2917  80.331  3.3825 86.417  3.6404 -6.085182      4.969268  
1 1 1 -9  13  12 o 72.600  2.1780 52.581  3.1360  49.038  4.1261  57.426  4.8255  69.759  2.9574 75.441  3.1982 -5.681763      4.355959  
1 1 1 -9  13  13 o 51.152  2.2181 26.060  2.2353  24.381  2.8843  28.584  3.5369  49.152  2.9340 53.151  3.3272 -3.999428      4.436103  
1 1 1 -9  13  14 o 42.685  1.9183 18.345  1.6227  17.935  2.1436  18.895  2.4833  42.156  2.5425 43.215  2.8732 -1.058933      3.836631  
1 1 1 -9  13  15 o 72.557  2.1995 52.782  3.1548  48.538  4.1021  58.927  4.9358  69.100  2.9683 76.015  3.2466 -6.915184      4.399001  
1 1 1 -9  13  16 o 70.384  2.1732 50.735  3.0574  50.670  4.2503  50.806  4.4013  70.366  3.0201 70.403  3.1258 -0.3706360E-01 4.346496  
1 1 1 -9  13  17 o 12.949  1.2101 1.6846  0.3134  1.6846  0.3134  ?       ?       12.949  1.2101 ?       ?      ?              ?         
1 1 1 -9  13  18 o 40.888  2.1334 17.417  1.7382  18.580  2.4195  16.176  2.4986  42.384  2.8544 39.393  3.1714 2.990059       4.266710  
1 1 1 -9  13  19 o 21.517  2.0838 0.0000  0.0000  ?       ?       4.7305  0.8967  ?       ?      21.517  2.0838 ?              ?         
1 1 1 -9  13  20 o 21.610  1.1258 3.8791  0.3867  3.4086  0.4223  6.3213  0.9620  18.383  1.1486 24.837  1.9366 -6.454548      2.251586  
1 1 1 -9  13  21 o 30.809  1.1896 9.5541  0.7030  9.1830  0.8707  10.249  1.1915  30.052  1.4487 31.566  1.8873 -1.514549      2.379153  
1 1 1 -9  13  22 o 34.774  1.6669 12.419  1.1593  12.419  1.1593  ?       ?       34.774  1.6669 ?       ?      ?              ?         
1 1 1 -9  13  23 o 9.1832  1.8503 0.7542  0.2610  0.6843  0.2787  1.2533  0.7446  7.9609  1.7933 10.406  3.2371 -2.444637      3.700687  
1 1 1 -9  13  24 o 19.462  1.3714 4.0379  0.4831  4.0694  0.5756  3.9626  0.8885  19.838  1.4509 19.087  2.3275 0.7505932      2.742712  
1 1 1 -9  13  26 o 30.951  1.3008 10.533  0.7977  12.141  1.1348  8.9624  1.1216  33.501  1.6936 28.400  1.9747 5.100904       2.601511  
1 1 1 -9  13  28 o 11.513  2.3373 2.0941  0.7535  3.5555  1.0053  0.2200  1.1384  15.844  3.2829 7.1821  3.3278 8.661641       4.674588  
1 1 1 -9  13  29 o 10.879  1.8859 1.8622  0.3642  1.9664  0.3949  1.2691  0.9423  13.336  1.4805 8.4224  3.4690 4.914063       3.771711  
1 1 1 -9  13  30 o 21.610  2.0888 0.0000  0.0000  ?       ?       5.7355  0.9028  ?       ?      21.610  2.0888 ?              ?         
1 1 1 -9  14  1  o 123.589 3.6775 153.608 9.0535  146.301 12.167  162.674 13.552  120.348 5.0548 126.829 5.3427 -6.481232      7.354936  
1 1 1 -9  14  2  o 189.637 8.3262 374.829 31.226  346.595 40.678  415.333 48.722  181.549 11.203 197.725 12.321 -16.17638      16.65246  
1 1 1 -9  14  3  o 55.208  2.3571 30.050  2.5703  27.173  3.3304  34.288  4.0420  52.011  3.2016 58.404  3.4604 -6.392914      4.714274  
1 1 1 -9  14  4  o 117.869 4.9528 0.0000  0.0000  ?       ?       140.522 11.676  ?       ?      117.869 4.9528 ?              ?         
1 1 1 -9  14  5  o 55.776  1.6762 30.698  1.8465  28.246  2.3944  34.296  2.9004  53.079  2.2555 58.473  2.4801 -5.393909      3.352328  
1 1 1 -9  14  6  o 28.985  0.9892 8.2005  0.5649  7.2467  0.7263  9.6601  0.8986  26.907  1.3498 31.064  1.4463 -4.156803      1.978321  
1 1 1 -9  14  7  o 152.892 4.6006 236.433 13.931  219.624 18.237  259.982 21.586  146.602 6.2199 159.183 6.7804 -12.58112      9.201167  
1 1 1 -9  14  8  o 158.434 4.7854 253.796 14.970  233.683 19.400  283.399 23.536  151.009 6.4234 165.859 7.0950 -14.84966      9.570801  
1 1 1 -9  14  9  o 88.779  2.6425 79.236  4.6816  76.304  6.3715  82.677  6.9019  87.013  3.6612 90.545  3.8113 -3.531754      5.284964  
1 1 1 -9  14  10 o 62.013  1.8675 38.637  2.3154  38.068  3.2266  39.240  3.3247  61.545  2.6213 62.481  2.6606 -0.9354897     3.734976  
1 1 1 -9  14  11 o 74.313  2.2306 54.302  3.2492  49.032  4.1290  62.874  5.2655  69.740  2.9603 78.886  3.3374 -9.146698      4.461124  
1 1 1 -9  14  12 o 82.244  3.5387 68.044  5.7181  62.179  7.3127  77.274  9.1731  77.913  4.6929 86.575  5.2978 -8.662613      7.077402  
1 1 1 -9  14  13 o 51.055  1.5661 26.200  1.5965  25.330  2.1832  27.201  2.3406  50.152  2.1766 51.958  2.2524 -1.806618      3.132246  
1 1 1 -9  14  14 o 58.444  1.7780 34.386  2.0703  32.602  2.7833  36.594  3.0974  56.774  2.4512 60.114  2.5762 -3.339951      3.556047  
1 1 1 -9  14  15 o 60.567  1.8590 36.536  2.2174  33.041  2.8499  41.898  3.5300  57.026  2.4988 64.108  2.7531 -7.081970      3.718013  
1 1 1 -9  14  16 o 43.328  1.9218 18.993  1.6654  18.993  1.6654  ?       ?       43.328  1.9218 ?       ?      ?              ?         
1 1 1 -9  14  17 o 22.915  2.5456 5.3909  1.1666  5.3909  1.1666  ?       ?       22.915  2.5456 ?       ?      ?              ?         
1 1 1 -9  14  18 o 34.776  1.6033 12.246  1.1151  12.246  1.1151  ?       ?       34.776  1.6033 ?       ?      ?              ?         
1 1 1 -9  14  19 o 16.326  1.3572 2.6751  0.3448  2.6429  0.3816  2.8187  0.8053  16.183  1.1789 16.470  2.4449 -0.2862072     2.714304  
1 1 1 -9  14  20 o 18.025  2.2414 0.0000  0.0000  ?       ?       3.3783  0.8080  ?       ?      18.025  2.2414 ?              ?         
1 1 1 -9  14  21 o 26.694  1.1806 7.4190  0.6205  8.4668  0.8526  6.2394  0.9047  28.801  1.4803 24.588  1.8397 4.212698       2.361248  
1 1 1 -9  14  22 o 12.740  1.3024 1.6564  0.3319  1.6564  0.3319  ?       ?       12.740  1.3024 ?       ?      ?              ?         
1 1 1 -9  14  23 o 13.107  1.7543 2.6224  0.4309  3.4756  0.5085  0.4488  0.8116  18.364  1.3846 7.8495  3.2240 10.51430       3.508687  
1 1 1 -9  14  24 o 15.418  2.8496 0.0000  0.0000  ?       ?       2.8031  0.8457  ?       ?      15.418  2.8496 ?              ?         
1 1 1 -9  14  25 o 18.382  1.1732 3.0826  0.3709  2.6093  0.4165  4.8920  0.8145  15.760  1.3215 21.005  1.9388 -5.244718      2.346317  
1 1 1 -9  14  26 o 13.741  2.3141 1.9250  0.3669  1.7973  0.3806  3.6096  1.3820  12.976  1.4665 14.505  4.3897 -1.528447      4.628207  
1 1 1 -9  14  27 o 5.7633  1.9248 -0.3632 0.5866  -0.7292 0.9254  -0.1173 0.7585  5.6161  2.7140 5.9104  2.7301 -0.2943282     3.849515  
1 1 1 -9  14  29 o 20.517  2.0726 5.6711  0.5881  5.5925  0.6485  6.0348  1.3949  22.493  1.4416 18.541  3.8864 3.952503       4.145163  
1 1 1 -9  15  1  o 168.162 5.0617 287.751 16.923  271.193 22.508  309.284 25.667  162.777 6.9137 173.546 7.3949 -10.76912      10.12343  
1 1 1 -9  15  2  f 48.312  1.4741 22.818  1.3996  20.505  1.7888  26.468  2.2475  45.238  1.9771 51.385  2.1869 -6.147301      2.948117  
1 1 1 -9  15  3  o 128.382 3.8396 164.963 9.7491  152.273 12.698  183.185 15.216  122.542 5.1809 134.223 5.6682 -11.68070      7.679269  
1 1 1 -9  15  5  o 89.804  2.6686 80.898  4.7742  76.988  6.4179  85.742  7.1438  87.406  3.6713 92.202  3.8740 -4.795601      5.337291  
1 1 1 -9  15  6  o 47.562  1.4578 22.479  1.3778  21.026  1.8272  24.395  2.0976  45.799  1.9948 49.324  2.1264 -3.525230      2.915605  
1 1 1 -9  15  7  o 123.439 3.6918 153.889 9.0721  146.049 12.148  163.772 13.641  119.962 5.0634 126.915 5.3740 -6.952553      7.383606  
1 1 1 -9  15  8  o 84.925  2.5306 71.946  4.2623  67.086  5.6082  78.591  6.5581  81.593  3.4367 88.256  3.7154 -6.663460      5.061139  
1 1 1 -9  15  9  o 39.974  1.2627 15.897  1.0040  14.885  1.3380  17.201  1.5189  38.532  1.7363 41.416  1.8337 -2.883884      2.525318  
1 1 1 -9  15  10 o 79.228  3.3886 63.666  5.3312  59.960  7.0545  68.601  8.1405  76.631  4.6029 81.825  4.9743 -5.194084      6.777241  
1 1 1 -9  15  11 o 56.489  1.7194 32.052  1.9388  30.909  2.6445  33.381  2.8508  55.410  2.3863 57.568  2.4760 -2.158241      3.438754  
1 1 1 -9  15  12 f 91.652  2.7758 86.029  5.0849  84.239  7.0406  87.981  7.3516  90.681  3.8821 92.623  3.9686 -1.942383      5.551598  
1 1 1 -9  15  13 o 57.226  1.7549 32.973  2.0012  31.172  2.6938  35.191  2.9894  55.507  2.4266 58.945  2.5357 -3.438454      3.509717  
1 1 1 -9  15  14 o 16.901  0.8654 2.6248  0.2792  2.0662  0.3391  3.8006  0.4920  14.348  1.1818 19.454  1.2645 -5.106121      1.730763  
1 1 1 -9  15  15 f 17.314  2.0282 3.9500  0.5503  1.7112  1.0278  4.8496  0.6516  12.684  3.7751 21.944  1.4846 -9.259916      4.056479  
1 1 1 -9  15  16 o 40.657  1.6725 16.425  1.2115  15.860  1.4110  18.007  2.3631  39.565  1.7832 41.748  2.8301 -2.182999      3.345061  
1 1 1 -9  15  18 o 25.946  1.3536 0.0000  0.0000  ?       ?       6.8127  0.7024  ?       ?      25.946  1.3536 ?              ?         
1 1 1 -9  15  19 o 19.172  1.3395 4.1367  0.4493  4.7002  0.5451  2.9431  0.7933  21.547  1.2649 16.797  2.3615 4.749994       2.678904  
1 1 1 -9  15  20 o 15.661  2.4128 0.0000  0.0000  ?       ?       2.5825  0.7557  ?       ?      15.661  2.4128 ?              ?         
1 1 1 -9  15  22 o 6.7123  1.5991 0.5126  0.2804  0.7116  0.2964  -1.1787 0.8641  8.0699  1.8713 5.3546  2.5936 2.715279       3.198246  
1 1 1 -9  15  23 o 29.543  1.2753 9.0069  0.7378  11.993  1.1328  6.8073  0.9723  33.806  1.6755 25.281  1.9230 8.524794       2.550547  
1 1 1 -9  15  24 o 11.696  1.4154 1.4411  0.3311  1.4411  0.3311  ?       ?       11.696  1.4154 ?       ?      ?              ?         
1 1 1 -9  15  25 o 8.5720  2.5898 0.8211  0.7615  0.8552  0.9173  0.7455  1.3659  8.4579  3.4428 8.6862  3.8697 -0.2283106     5.179575  
1 1 1 -9  15  26 o 9.6020  1.8104 1.0484  0.3350  1.0484  0.3350  ?       ?       9.6020  1.8104 ?       ?      ?              ?         
1 1 1 -9  15  27 o 5.8495  1.7988 0.1265  0.3053  0.0268  0.3365  0.5905  0.7261  4.4945  1.9675 7.2045  3.0118 -2.710018      3.597507  
1 1 1 -9  15  28 o 8.9531  1.9772 0.9564  0.3446  0.9564  0.3446  ?       ?       8.9531  1.9772 ?       ?      ?              ?         
1 1 1 -9  15  29 o 4.8573  2.0463 0.1728  0.3395  0.1728  0.3395  ?       ?       4.8573  2.0463 ?       ?      ?              ?         
1 1 1 -9  16  1  o 74.835  2.2329 56.202  3.3366  54.400  4.5649  58.269  4.8891  73.557  3.1030 76.113  3.2117 -2.555855      4.465844  
1 1 1 -9  16  2  o 73.414  2.1843 53.831  3.1904  50.851  4.2572  57.649  4.8184  71.125  2.9928 75.704  3.1824 -4.579544      4.368592  
1 1 1 -9  16  3  o 105.340 3.1386 110.997 6.5542  103.255 8.6079  121.677 10.110  101.068 4.2585 109.612 4.6119 -8.544548      6.277251  
1 1 1 -9  16  4  o 37.687  1.1917 13.618  0.8719  11.871  1.0854  16.796  1.4639  34.429  1.5762 40.944  1.7876 -6.515408      2.383310  
1 1 1 -9  16  5  o 65.769  1.9818 43.109  2.5912  40.508  3.4443  46.501  3.9332  63.511  2.7116 68.027  2.8909 -4.515942      3.963643  
1 1 1 -9  16  6  f 159.527 4.8282 260.443 15.321  246.037 20.432  278.949 23.159  154.673 6.6049 164.381 7.0441 -9.708572      9.656333  
1 1 1 -9  16  7  o 120.166 3.6160 144.257 8.5424  131.274 10.936  164.577 13.681  113.520 4.8168 126.812 5.3944 -13.29163      7.231922  
1 1 1 -9  16  8  o 84.842  3.6310 73.774  6.1610  74.499  8.7536  73.062  8.6729  85.255  5.1338 84.429  5.1363 0.8267059      7.262012  
1 1 1 -9  16  9  o 59.788  1.8202 35.000  2.1323  31.345  2.7058  40.988  3.4638  55.809  2.4241 63.767  2.7159 -7.958275      3.640423  
1 1 1 -9  16  10 o 78.457  2.3688 62.308  3.7083  60.026  5.0419  64.997  5.4731  76.921  3.2773 79.992  3.4210 -3.070580      4.737560  
1 1 1 -9  16  11 o 40.514  1.3111 16.267  1.0521  14.831  1.3763  18.285  1.6321  38.403  1.7919 42.624  1.9145 -4.221416      2.622281  
1 1 1 -9  16  12 o 75.938  2.3151 57.780  3.4609  52.498  4.4452  65.910  5.5151  71.713  3.0993 80.163  3.4399 -8.450386      4.630187  
1 1 1 -9  16  13 o 15.096  1.9412 3.4955  0.5576  0.0052  1.0706  4.7947  0.6532  8.3620  3.5825 21.829  1.4961 -13.46736      3.882304  
1 1 1 -9  16  15 o 50.937  1.5824 26.247  1.6012  24.420  2.1202  28.673  2.4428  48.927  2.1667 52.947  2.3068 -4.019306      3.164770  
1 1 1 -9  16  16 o 21.034  0.9641 4.4486  0.4035  5.1134  0.5887  3.8597  0.5542  22.518  1.3073 19.549  1.4174 2.968639       1.928197  
1 1 1 -9  16  17 o 7.3291  1.7866 0.5699  0.2599  0.5699  0.2599  ?       ?       7.3291  1.7866 ?       ?      ?              ?         
1 1 1 -9  16  18 o 21.579  1.3188 4.7191  0.5692  4.7191  0.5692  ?       ?       21.579  1.3188 ?       ?      ?              ?         
1 1 1 -9  16  19 o 18.515  1.2709 3.4776  0.4706  3.4776  0.4706  ?       ?       18.515  1.2709 ?       ?      ?              ?         
1 1 1 -9  16  20 o 19.467  1.5580 4.3496  0.5434  5.1634  0.6830  2.9456  0.8971  22.436  1.5222 16.498  2.7190 5.938124       3.116067  
1 1 1 -9  16  22 o 37.815  1.4548 15.023  1.0879  18.518  1.6633  12.410  1.4381  41.659  1.9964 33.972  2.1166 7.687008       2.909551  
1 1 1 -9  16  23 o 10.017  1.7174 1.4066  0.3087  1.5629  0.3387  0.6413  0.7494  12.203  1.3880 7.8306  3.1418 4.371998       3.434709  
1 1 1 -9  16  24 o 5.8161  1.9801 -1.3384 0.7575  -0.0958 0.9149  -4.0460 1.3506  6.6593  3.0441 4.9728  2.5330 1.686479       3.960164  
1 1 1 -9  16  26 o 16.475  2.4265 0.0000  0.0000  ?       ?       3.3229  0.7995  ?       ?      16.475  2.4265 ?              ?         
1 1 1 -9  16  28 o 6.0530  1.6005 0.4481  0.3166  0.7006  0.3403  -1.1795 0.8641  7.3653  2.1671 4.7407  2.3557 2.624592       3.200930  
1 1 1 -9  17  1  o 96.172  2.8714 91.603  5.4417  83.714  7.0090  103.574 8.6342  91.106  3.8466 101.239 4.2643 -10.13355      5.742865  
1 1 1 -9  17  2  o 61.177  2.6105 0.0000  0.0000  ?       ?       37.577  3.1940  ?       ?      61.177  2.6105 ?              ?         
1 1 1 -9  17  3  o 80.033  2.3846 63.396  3.7657  58.119  4.8685  71.254  5.9414  75.988  3.2035 84.079  3.5332 -8.090202      4.769282  
1 1 1 -9  17  4  o 76.978  2.2996 59.182  3.5166  55.390  4.6580  64.208  5.3626  74.157  3.1406 79.800  3.3600 -5.643806      4.599265  
1 1 1 -9  17  5  o 76.295  2.2856 57.927  3.4510  53.564  4.5040  64.128  5.3702  72.893  3.0895 79.697  3.3691 -6.804070      4.571204  
1 1 1 -9  17  6  o 117.113 5.1171 141.839 11.837  130.861 15.361  157.888 18.572  111.900 6.8638 122.326 7.5913 -10.42619      10.23421  
1 1 1 -9  17  7  o 133.716 4.0721 183.557 10.817  172.194 14.334  198.589 16.487  129.113 5.5508 138.320 5.9597 -9.206314      8.144275  
1 1 1 -9  17  8  o 38.886  1.2526 14.942  0.9639  13.622  1.2571  16.825  1.5016  36.840  1.7062 40.932  1.8343 -4.091885      2.505122  
1 1 1 -9  17  9  o 69.542  2.0962 48.967  2.9115  47.447  3.9927  50.692  4.2548  68.407  2.9183 70.677  3.0100 -2.269760      4.192464  
1 1 1 -9  17  10 o 23.359  0.9065 5.4745  0.4235  5.5168  0.5952  5.4311  0.6026  23.452  1.2690 23.267  1.2949 0.1842327      1.813050  
1 1 1 -9  17  11 o 59.450  2.6170 35.915  3.0780  32.562  4.0097  40.727  4.8028  56.196  3.5676 62.704  3.8297 -6.507988      5.233960  
1 1 1 -9  17  12 o 28.008  1.3951 7.8889  0.7815  7.8889  0.7815  ?       ?       28.008  1.3951 ?       ?      ?              ?         
1 1 1 -9  17  13 o 10.039  1.4965 0.0000  0.0000  ?       ?       1.0159  0.3005  ?       ?      10.039  1.4965 ?              ?         
1 1 1 -9  17  14 o 23.323  1.3012 5.4815  0.6070  5.4815  0.6070  ?       ?       23.323  1.3012 ?       ?      ?              ?         
1 1 1 -9  17  15 o 21.673  1.2950 0.0000  0.0000  ?       ?       4.7381  0.5614  ?       ?      21.673  1.2950 ?              ?         
1 1 1 -9  17  16 o 23.910  0.9605 5.7672  0.4585  5.3685  0.6290  6.2194  0.6699  23.029  1.3657 24.790  1.3511 -1.761023      1.921073  
1 1 1 -9  17  17 o 21.471  1.2000 0.0000  0.0000  ?       ?       4.6623  0.5153  ?       ?      21.471  1.2000 ?              ?         
1 1 1 -9  17  18 o 6.5761  2.0006 0.0000  0.0000  ?       ?       0.4523  0.2866  ?       ?      6.5761  2.0006 ?              ?         
1 1 1 -9  17  19 o 17.572  1.7875 3.8363  0.5229  4.9908  0.6658  1.9782  0.8447  22.063  1.5090 13.082  3.2410 8.980484       3.575058  
1 1 1 -9  17  20 o 12.323  3.1175 0.0000  0.0000  ?       ?       1.8000  0.7693  ?       ?      12.323  3.1175 ?              ?         
1 1 1 -9  17  21 o 23.999  1.3292 6.2917  0.6030  8.4551  0.8483  4.0826  0.8572  28.561  1.4851 19.438  2.2050 9.122633       2.658448  
1 1 1 -9  17  22 o 20.282  4.3462 0.0000  0.0000  ?       ?       6.1412  1.7120  ?       ?      20.282  4.3462 ?              ?         
1 1 1 -9  17  24 f 4.6788  2.2836 0.0000  0.0000  ?       ?       -0.9087 0.7014  ?       ?      4.6788  2.2836 ?              ?         
1 1 1 -9  17  25 o 18.552  2.1952 0.0000  0.0000  ?       ?       4.0682  0.8145  ?       ?      18.552  2.1952 ?              ?         
1 1 1 -9  17  26 o 12.791  2.1948 2.7244  0.6380  1.5119  0.9786  3.6209  0.8415  8.9383  3.5886 16.643  2.5280 -7.704885      4.389639  
1 1 1 -9  17  27 o 6.0850  2.1474 0.4622  0.3265  0.4622  0.3265  ?       ?       6.0850  2.1474 ?       ?      ?              ?         
1 1 1 -9  18  1  o 27.712  1.3389 0.0000  0.0000  ?       ?       7.6908  0.7420  ?       ?      27.712  1.3389 ?              ?         
1 1 1 -9  18  2  o 55.971  1.6954 31.466  1.8972  30.714  2.6400  32.270  2.7281  55.281  2.3878 56.661  2.4074 -1.380634      3.390764  
1 1 1 -9  18  3  o 28.741  1.3931 8.0068  0.7583  7.4611  0.9197  9.1651  1.3401  27.278  1.6858 30.203  2.2184 -2.925076      2.786284  
1 1 1 -9  18  4  o 23.548  1.3224 5.4868  0.5786  5.3587  0.6954  5.7750  1.0432  23.122  1.5039 23.973  2.1757 -0.8511181     2.644867  
1 1 1 -9  18  5  o 57.072  1.7439 32.426  1.9728  30.213  2.5905  35.481  3.0440  54.796  2.3638 59.348  2.5645 -4.552570      3.487734  
1 1 1 -9  18  6  o 110.830 3.3561 125.826 7.4118  119.839 9.9803  133.188 11.068  107.986 4.6211 113.674 4.8682 -5.687523      6.712204  
1 1 1 -9  18  7  o 27.903  1.0063 7.8074  0.5614  7.5930  0.7846  8.0323  0.8037  27.510  1.4260 28.295  1.4202 -0.7851124     2.012583  
1 1 1 -9  18  8  o 18.484  0.8872 3.3760  0.3253  3.0350  0.4280  3.8424  0.5005  17.397  1.2302 19.572  1.2786 -2.175537      1.774307  
1 1 1 -9  18  9  o 24.581  1.5065 6.0220  0.6617  6.2881  1.2723  5.9234  0.7747  24.893  2.5555 24.268  1.5961 0.6247578      3.012994  
1 1 1 -9  18  11 o 55.924  1.7189 31.683  1.9141  30.028  2.5654  33.761  2.8747  54.315  2.3616 57.532  2.4983 -3.217358      3.437866  
1 1 1 -9  18  12 o 68.144  2.0969 47.865  2.8499  45.840  3.8607  50.290  4.2245  66.617  2.8977 69.670  3.0317 -3.053726      4.193841  
1 1 1 -9  18  13 o 43.530  2.6773 19.597  2.3308  19.597  2.3308  ?       ?       43.530  2.6773 ?       ?      ?              ?         
1 1 1 -9  18  14 o 12.733  1.2977 1.6368  0.3305  1.6368  0.3305  ?       ?       12.733  1.2977 ?       ?      ?              ?         
1 1 1 -9  18  15 o 17.699  1.2255 3.1639  0.4338  3.1639  0.4338  ?       ?       17.699  1.2255 ?       ?      ?              ?         
1 1 1 -9  18  16 o 22.707  1.2759 5.2236  0.5794  5.2236  0.5794  ?       ?       22.707  1.2759 ?       ?      ?              ?         
1 1 1 -9  18  17 o 27.358  1.4726 7.8962  0.7914  8.5600  1.0569  7.0489  1.1940  28.805  1.8345 25.911  2.3041 2.894333       2.945255  
1 1 1 -9  18  18 o 16.798  1.2151 0.0000  0.0000  ?       ?       2.8693  0.4082  ?       ?      16.798  1.2151 ?              ?         
1 1 1 -9  18  20 o 27.436  1.4705 7.7970  0.8069  7.7970  0.8069  ?       ?       27.436  1.4705 ?       ?      ?              ?         
1 1 1 -9  18  21 o 5.3712  1.9175 -2.6732 0.8560  -2.5543 1.0278  -2.9423 1.5466  4.7360  2.3851 6.0065  3.0032 -1.270467      3.835096  
1 1 1 -9  18  22 o 16.691  1.3429 2.9222  0.4483  2.9222  0.4483  ?       ?       16.691  1.3429 ?       ?      ?              ?         
1 1 1 -9  18  23 o 18.384  1.7274 4.3343  0.5270  6.6161  0.7377  1.9558  0.7531  24.820  1.4861 11.948  3.1188 12.87211       3.454702  
1 1 1 -9  18  25 o 12.582  1.7407 2.2543  0.3683  2.5017  0.4299  1.5720  0.7140  15.133  1.4206 10.031  3.1784 5.101778       3.481385  
1 1 1 -9  18  26 o 15.008  1.7193 2.7424  0.4090  2.5809  0.4611  3.3385  0.8859  15.157  1.5210 14.860  3.0839 0.2971115      3.438568  
1 1 1 -9  19  1  o 58.759  2.5121 33.132  2.8211  29.125  3.4345  41.445  4.9464  53.666  3.1999 63.852  3.8733 -10.18631      5.024132  
1 1 1 -9  19  2  o 90.153  2.7066 82.245  4.8609  78.188  6.5346  87.273  7.2734  87.716  3.7248 92.589  3.9278 -4.873421      5.413108  
1 1 1 -9  19  3  o 29.071  1.0061 8.4398  0.5833  8.9045  0.8653  8.0528  0.7897  29.800  1.4518 28.342  1.3931 1.457865       2.012136  
1 1 1 -9  19  4  o 65.879  1.9906 43.535  2.6063  40.678  3.4591  47.288  3.9641  63.424  2.7269 68.334  2.9005 -4.909817      3.981125  
1 1 1 -9  19  5  o 40.170  1.2657 16.078  1.0109  14.921  1.3440  17.586  1.5340  38.526  1.7443 41.814  1.8343 -3.288223      2.531300  
1 1 1 -9  19  6  o 44.219  1.3796 19.566  1.2149  18.350  1.6289  21.090  1.8239  42.689  1.9079 45.750  1.9933 -3.061588      2.759244  
1 1 1 -9  19  7  o 13.255  1.8859 1.4066  0.3222  2.4542  1.0278  1.2925  0.3393  15.171  3.4625 11.340  1.4958 3.831079       3.771821  
1 1 1 -9  19  8  o 50.446  1.5521 25.762  1.5653  25.207  2.1760  26.358  2.2533  49.887  2.1809 51.005  2.2089 -1.118202      3.104182  
1 1 1 -9  19  9  o 19.890  1.2261 0.0000  0.0000  ?       ?       3.9744  0.4877  ?       ?      19.890  1.2261 ?              ?         
1 1 1 -9  19  10 o 15.147  0.9008 1.8746  0.2457  1.2096  0.2858  3.7579  0.4809  10.964  1.3033 19.331  1.2439 -8.366755      1.801628  
1 1 1 -9  19  11 o 72.169  2.2346 54.226  3.2176  52.061  4.3709  56.788  4.7540  70.666  3.0926 73.672  3.2265 -3.005676      4.469292  
1 1 1 -9  19  12 o 69.354  2.1592 50.186  2.9901  48.539  4.0905  52.075  4.3816  68.188  2.9995 70.520  3.1067 -2.332420      4.318347  
1 1 1 -9  19  13 o 18.673  1.2311 0.0000  0.0000  ?       ?       3.5203  0.4598  ?       ?      18.673  1.2311 ?              ?         
1 1 1 -9  19  14 o 8.2196  1.6799 0.7127  0.2666  0.7127  0.2666  ?       ?       8.2196  1.6799 ?       ?      ?              ?         
1 1 1 -9  19  15 o 19.693  1.6883 4.5235  0.5697  5.5418  0.7215  2.8367  0.9286  23.321  1.5469 16.065  3.0015 7.255259       3.376697  
1 1 1 -9  19  16 o 27.532  1.4900 7.7430  0.8204  7.7430  0.8204  ?       ?       27.532  1.4900 ?       ?      ?              ?         
1 1 1 -9  19  17 o 12.741  1.3026 0.0000  0.0000  ?       ?       1.6565  0.3319  ?       ?      12.741  1.3026 ?              ?         
1 1 1 -9  19  18 o 9.1160  1.7975 0.0000  0.0000  ?       ?       0.8988  0.3161  ?       ?      9.1160  1.7975 ?              ?         
1 1 1 -9  19  19 o 31.561  1.7900 10.764  1.1081  8.2938  1.4587  14.135  1.7039  27.194  2.6820 35.929  2.3713 -8.734634      3.579925  
1 1 1 -9  19  20 o 24.390  0.9648 6.2084  0.4696  5.7040  0.6440  6.7814  0.6864  23.323  1.3806 25.458  1.3481 -2.134926      1.929555  
1 1 1 -9  19  21 o 26.234  1.0334 7.2800  0.5420  7.5076  0.7688  7.0550  0.7643  26.661  1.4418 25.807  1.4808 0.8535709      2.066767  
1 1 1 -9  19  22 o 26.330  1.3080 7.7399  0.6600  7.7938  0.8296  7.6470  1.0894  26.865  1.5440 25.794  2.1117 1.071320       2.615943  
1 1 1 -9  19  23 o 5.5816  1.4818 0.1966  0.3052  0.6200  0.3402  -1.5498 0.6910  7.1499  2.1810 4.0134  2.0067 3.136494       2.963667  
1 1 1 -9  19  24 o 7.4384  1.4977 0.7814  0.3257  1.2086  0.3726  -0.6046 0.6712  10.109  1.9124 4.7682  2.3054 5.340429       2.995412  
1 1 1 -9  20  1  o 60.755  2.5774 0.0000  0.0000  ?       ?       37.330  3.1318  ?       ?      60.755  2.5774 ?              ?         
1 1 1 -9  20  2  o 64.761  2.7619 0.0000  0.0000  ?       ?       42.515  3.5773  ?       ?      64.761  2.7619 ?              ?         
1 1 1 -9  20  3  o 61.536  1.8661 38.348  2.2956  37.547  3.1882  39.211  3.3080  60.876  2.6186 62.197  2.6593 -1.321148      3.732151  
1 1 1 -9  20  4  o 39.165  1.8280 15.439  1.4251  13.570  1.9290  17.685  2.1146  36.564  2.6378 41.766  2.5315 -5.201279      3.656032  
1 1 1 -9  20  5  o 30.179  1.4457 0.0000  0.0000  ?       ?       9.1548  0.8726  ?       ?      30.179  1.4457 ?              ?         
1 1 1 -9  20  6  o 38.813  1.2490 15.155  0.9673  15.755  1.4274  14.647  1.3154  39.513  1.8062 38.113  1.7256 1.399807       2.498015  
1 1 1 -9  20  7  o 25.852  1.2936 0.0000  0.0000  ?       ?       6.7179  0.6688  ?       ?      25.852  1.2936 ?              ?         
1 1 1 -9  20  8  o 38.525  1.7195 0.0000  0.0000  ?       ?       15.000  1.3249  ?       ?      38.525  1.7195 ?              ?         
1 1 1 -9  20  9  o 44.119  1.3828 19.649  1.2148  18.428  1.6275  21.184  1.8253  42.598  1.9103 45.639  1.9997 -3.040829      2.765512  
1 1 1 -9  20  10 o 37.904  1.7454 0.0000  0.0000  ?       ?       14.577  1.3232  ?       ?      37.904  1.7454 ?              ?         
1 1 1 -9  20  11 o 58.372  2.5699 0.0000  0.0000  ?       ?       35.364  3.0001  ?       ?      58.372  2.5699 ?              ?         
1 1 1 -9  20  13 o 33.332  1.5880 11.515  1.0560  12.683  1.5281  10.448  1.4611  34.979  2.1842 31.684  2.3057 3.294840       3.176029  
1 1 1 -9  20  14 o 13.373  1.2885 1.8128  0.3446  1.8128  0.3446  ?       ?       13.373  1.2885 ?       ?      ?              ?         
1 1 1 -9  20  15 o 21.531  1.5284 0.0000  0.0000  ?       ?       4.7431  0.6582  ?       ?      21.531  1.5284 ?              ?         
1 1 1 -9  20  16 o 15.809  1.2052 2.5456  0.3810  2.5456  0.3810  ?       ?       15.809  1.2052 ?       ?      ?              ?         
1 1 1 -9  20  17 o 15.745  2.1653 3.8358  0.5621  1.3199  1.2053  4.5349  0.6354  10.578  4.0554 20.913  1.5192 -10.33501      4.330623  
1 1 1 -9  20  19 o 15.472  1.3413 2.5052  0.4151  2.5052  0.4151  ?       ?       15.472  1.3413 ?       ?      ?              ?         
1 1 1 -9  20  21 o 9.0535  1.8158 0.0000  0.0000  ?       ?       0.9333  0.3172  ?       ?      9.0535  1.8158 ?              ?         
1 1 1 -9  20  22 o 7.0858  2.1608 0.6072  0.3340  0.6072  0.3340  ?       ?       7.0858  2.1608 ?       ?      ?              ?         
1 1 1 -9  20  23 o 12.373  1.7945 1.9309  0.3635  1.8927  0.4111  2.0678  0.7779  13.068  1.5731 11.679  3.2258 1.389094       3.588946  
1 1 1 -9  20  24 o 11.017  1.6396 1.3774  0.3613  1.3774  0.3613  ?       ?       11.017  1.6396 ?       ?      ?              ?         
1 1 1 -9  21  1  o 15.387  2.0037 3.6216  0.5748  0.1050  1.1222  4.8722  0.6692  8.7636  3.7078 22.011  1.5202 -13.24740      4.007312  
1 1 1 -9  21  2  o 52.917  1.6167 28.252  1.7057  26.756  2.3043  30.065  2.5368  51.388  2.2421 54.445  2.3297 -3.057255      3.233305  
1 1 1 -9  21  3  o 19.070  1.1620 0.0000  0.0000  ?       ?       3.6504  0.4432  ?       ?      19.070  1.1620 ?              ?         
1 1 1 -9  21  4  o 34.898  1.1283 12.214  0.7856  11.401  1.0677  13.174  1.1601  33.639  1.5870 36.157  1.6042 -2.518333      2.256569  
1 1 1 -9  21  5  o 12.407  0.8863 1.5462  0.2179  1.5384  0.2890  1.5564  0.3318  12.375  1.1677 12.439  1.3337 -0.6355190E-01 1.772674  
1 1 1 -9  21  6  o 30.605  1.0575 9.4496  0.6447  9.4090  0.9543  9.4836  0.8745  30.533  1.5627 30.678  1.4252 -0.1443825     2.115028  
1 1 1 -9  21  7  o 45.217  1.9767 0.0000  0.0000  ?       ?       20.795  1.7876  ?       ?      45.217  1.9767 ?              ?         
1 1 1 -9  21  8  o 20.529  1.1920 0.0000  0.0000  ?       ?       4.2432  0.4894  ?       ?      20.529  1.1920 ?              ?         
1 1 1 -9  21  9  o 17.098  1.2392 0.0000  0.0000  ?       ?       2.9480  0.4238  ?       ?      17.098  1.2392 ?              ?         
1 1 1 -9  21  10 o 34.991  1.3223 12.679  0.9126  11.214  1.3538  13.898  1.2355  33.037  2.0489 36.944  1.6721 -3.906872      2.644565  
1 1 1 -9  21  11 o 58.173  2.6952 37.270  3.1355  37.862  4.4639  36.693  4.4050  58.636  3.8065 57.709  3.8166 0.9270744      5.390314  
1 1 1 -9  21  12 o 18.823  1.2576 0.0000  0.0000  ?       ?       3.5875  0.4734  ?       ?      18.823  1.2576 ?              ?         
1 1 1 -9  21  13 o 29.541  1.5778 8.9326  0.9322  8.9326  0.9322  ?       ?       29.541  1.5778 ?       ?      ?              ?         
1 1 1 -9  21  14 o 21.730  1.3291 4.8133  0.5776  4.8133  0.5776  ?       ?       21.730  1.3291 ?       ?      ?              ?         
1 1 1 -9  21  15 o 7.3873  2.1516 -0.4403 0.3112  1.6773  1.1400  -0.6109 0.3235  11.653  4.0222 3.1217  1.5297 8.531102       4.303260  
1 1 1 -9  21  16 o 26.763  1.4690 7.4129  0.7863  7.4129  0.7863  ?       ?       26.763  1.4690 ?       ?      ?              ?         
1 1 1 -9  21  17 o 21.442  1.3858 4.7735  0.5943  4.7735  0.5943  ?       ?       21.442  1.3858 ?       ?      ?              ?         
1 1 1 -9  21  18 o 9.0748  1.1969 0.8486  0.2237  0.2111  0.2895  1.7938  0.3525  5.0751  1.9782 13.075  1.3481 -7.999496      2.393897  
1 1 1 -9  21  19 f 11.849  1.4104 1.4799  0.3342  1.4799  0.3342  ?       ?       11.849  1.4104 ?       ?      ?              ?         
1 1 1 -9  21  20 o 14.769  1.2995 2.3046  0.3838  2.3046  0.3838  ?       ?       14.769  1.2995 ?       ?      ?              ?         
1 1 1 -9  21  21 o 5.4241  1.6980 0.0962  0.2750  0.0639  0.2996  0.2691  0.6931  4.4247  1.8954 6.4235  2.8178 -1.998874      3.395967  
1 1 1 -9  21  22 o 6.7291  1.3880 0.5184  0.2320  0.9193  0.3286  0.1196  0.3277  8.7575  1.9283 4.7007  1.9969 4.056759       2.775936  
1 1 1 -9  21  23 o 9.9589  3.1381 0.0000  0.0000  ?       ?       1.5968  0.6968  ?       ?      9.9589  3.1381 ?              ?         
1 1 1 -9  22  1  o 45.293  1.4022 20.763  1.2696  20.070  1.7651  21.505  1.8276  44.510  1.9828 46.075  1.9833 -1.564533      2.804471  
1 1 1 -9  22  2  o 45.217  1.4041 20.707  1.2690  19.915  1.7590  21.567  1.8326  44.317  1.9846 46.118  1.9869 -1.801460      2.808255  
1 1 1 -9  22  3  o 10.621  1.0593 0.8972  0.1900  0.3885  0.2218  2.3006  0.3684  6.1176  1.7336 15.125  1.2179 -9.007240      2.118622  
1 1 1 -9  22  4  o 43.367  1.3618 18.890  1.1735  17.287  1.5548  21.011  1.7887  41.268  1.8838 45.466  1.9670 -4.197746      2.723601  
1 1 1 -9  22  5  o 35.530  1.1702 12.795  0.8310  12.447  1.1843  13.132  1.1664  35.045  1.6897 36.015  1.6194 -0.9703407     2.340369  
1 1 1 -9  22  6  o 25.454  0.9256 6.5373  0.4709  6.3417  0.6711  6.7270  0.6610  25.074  1.3382 25.834  1.2792 -0.7600594     1.851246  
1 1 1 -9  22  7  o 23.931  1.2658 0.0000  0.0000  ?       ?       5.7800  0.6058  ?       ?      23.931  1.2658 ?              ?         
1 1 1 -9  22  8  o 42.205  1.9011 18.088  1.5595  16.394  1.9516  21.081  2.5938  39.712  2.4572 44.699  2.9014 -4.986908      3.802146  
1 1 1 -9  22  9  o 23.562  1.2571 0.0000  0.0000  ?       ?       5.6121  0.5924  ?       ?      23.562  1.2571 ?              ?         
1 1 1 -9  22  10 o 10.666  0.9940 1.1554  0.2108  1.1537  0.2829  1.1577  0.3159  10.666  1.3264 10.666  1.4808 -0.2346039E-03 1.987923  
1 1 1 -9  22  11 o 38.302  1.2502 15.064  0.9574  14.573  1.3377  15.578  1.3708  37.659  1.7760 38.945  1.7600 -1.286266      2.500375  
1 1 1 -9  22  12 o 32.684  1.3085 10.669  0.7901  12.053  1.4579  10.093  0.9402  33.947  2.1472 31.421  1.4961 2.526186       2.617053  
1 1 1 -9  22  13 o 7.1220  2.1389 -0.2905 0.3053  1.3304  1.1150  -0.4219 0.3175  10.836  3.9538 3.4081  1.6332 7.427755       4.277813  
1 1 1 -9  22  14 o 25.751  2.2182 0.0000  0.0000  ?       ?       7.1384  1.1424  ?       ?      25.751  2.2182 ?              ?         
1 1 1 -9  22  15 o 9.7838  1.1606 1.0192  0.2200  1.1496  0.3087  0.8845  0.3137  10.538  1.4647 9.0291  1.8007 1.509284       2.321177  
1 1 1 -9  22  16 o 19.378  1.2697 3.8990  0.4921  3.8990  0.4921  ?       ?       19.378  1.2697 ?       ?      ?              ?         
1 1 1 -9  22  17 o 26.280  1.0247 7.2614  0.5356  6.3430  0.7210  8.3921  0.8000  24.414  1.4766 28.145  1.4212 -3.730585      2.049461  
1 1 1 -9  22  18 o 4.7743  1.9741 0.1263  0.3067  0.1263  0.3067  ?       ?       4.7743  1.9741 ?       ?      ?              ?         
1 1 1 -9  22  19 o 15.289  1.6114 2.9436  0.4097  3.2465  0.4917  2.2558  0.7409  17.444  1.4092 13.133  2.8984 4.311489       3.222819  
1 1 1 -9  22  20 f 13.466  1.4421 0.0000  0.0000  ?       ?       1.9566  0.3884  ?       ?      13.466  1.4421 ?              ?         
1 1 1 -9  22  21 o 14.095  0.9814 2.0644  0.2697  1.6026  0.3426  2.8173  0.4375  12.096  1.4161 16.093  1.3592 -3.997219      1.962835  
1 1 1 -9  22  22 o 18.410  1.1055 3.7273  0.3979  3.3647  0.5036  4.3300  0.6493  17.402  1.4468 19.419  1.6718 -2.016459      2.210973  
1 1 1 -9  23  1  o 24.730  0.9113 6.1620  0.4497  5.6277  0.6283  6.7234  0.6440  23.625  1.3298 25.835  1.2463 -2.210669      1.822549  
1 1 1 -9  23  2  o 31.435  1.0509 9.9855  0.6585  10.000  0.9720  9.9730  0.8952  31.443  1.5456 31.427  1.4242 0.1592255E-01  2.101748  
1 1 1 -9  23  3  o 29.939  1.0402 9.0649  0.6216  8.3669  0.8746  9.7774  0.8837  28.762  1.5205 31.115  1.4201 -2.352339      2.080489  
1 1 1 -9  23  4  o 56.121  2.4400 0.0000  0.0000  ?       ?       32.545  2.7387  ?       ?      56.121  2.4400 ?              ?         
1 1 1 -9  23  5  o 33.563  1.5238 11.496  1.0110  10.956  1.3199  12.263  1.5724  32.677  2.0196 34.450  2.2822 -1.773071      3.047533  
1 1 1 -9  23  6  o 24.443  1.2686 6.1291  0.6156  6.9698  0.8705  5.2885  0.8705  26.162  1.6637 22.723  1.9155 3.439373       2.537146  
1 1 1 -9  23  7  o 39.677  1.7593 0.0000  0.0000  ?       ?       16.092  1.3961  ?       ?      39.677  1.7593 ?              ?         
1 1 1 -9  23  8  o 32.469  1.1001 10.743  0.7140  10.264  1.0006  11.240  1.0191  31.723  1.5771 33.215  1.5341 -1.492504      2.200181  
1 1 1 -9  23  9  o 10.127  1.1113 1.0689  0.2137  0.7738  0.2948  1.3961  0.3104  8.5273  1.7858 11.727  1.3232 -3.199793      2.222628  
1 1 1 -9  23  10 o 16.220  1.9149 2.2798  0.3822  3.7265  1.2384  2.1275  0.4018  17.991  3.5686 14.450  1.3903 3.541584       3.829835  
1 1 1 -9  23  11 o 16.318  2.1572 3.8764  0.5585  1.5531  1.1553  4.5850  0.6380  11.507  4.0417 21.129  1.5098 -9.621951      4.314452  
1 1 1 -9  23  12 o 9.8427  1.1015 1.0246  0.2084  1.2227  0.2953  0.8278  0.2942  10.914  1.3527 8.7716  1.7389 2.142195       2.203085  
1 1 1 -9  23  14 o 29.014  1.2391 8.9076  0.7011  8.9342  0.9001  8.8666  1.1182  29.249  1.5386 28.778  1.9428 0.4715481      2.478268  
1 1 1 -9  23  15 o 20.514  1.2461 0.0000  0.0000  ?       ?       4.3768  0.5112  ?       ?      20.514  1.2461 ?              ?         
1 1 1 -9  23  16 o 24.125  1.3744 6.1246  0.6631  6.1246  0.6631  ?       ?       24.125  1.3744 ?       ?      ?              ?         
1 1 1 -9  23  17 o 9.2623  1.6264 1.2554  0.3140  1.4877  0.3518  0.3439  0.6967  11.780  1.4930 6.7446  2.8898 5.035257       3.252713  
1 1 1 -9  23  19 o 14.714  1.3433 2.3147  0.3953  2.3147  0.3953  ?       ?       14.714  1.3433 ?       ?      ?              ?         
1 1 1 -9  23  20 o 20.128  1.3754 4.4119  0.5537  4.4119  0.5537  ?       ?       20.128  1.3754 ?       ?      ?              ?         
1 1 1 -9  23  21 o 9.8154  3.6557 1.9556  0.9601  1.9556  0.9601  ?       ?       9.8154  3.6557 ?       ?      ?              ?         
1 1 1 -9  24  1  o 37.781  1.6672 0.0000  0.0000  ?       ?       14.527  1.2598  ?       ?      37.781  1.6672 ?              ?         
1 1 1 -9  24  2  o 23.628  1.2223 5.6741  0.5724  6.7843  0.8358  4.6939  0.7854  25.826  1.6182 21.431  1.8324 4.395117       2.444666  
1 1 1 -9  24  3  o 43.582  1.3895 19.483  1.2097  19.423  1.7514  19.538  1.6729  43.491  2.0136 43.673  1.9153 -0.1823654     2.779013  
1 1 1 -9  24  4  o 37.205  1.6557 0.0000  0.0000  ?       ?       14.109  1.2320  ?       ?      37.205  1.6557 ?              ?         
1 1 1 -9  24  5  o 23.428  1.2499 0.0000  0.0000  ?       ?       5.5572  0.5857  ?       ?      23.428  1.2499 ?              ?         
1 1 1 -9  24  6  o 29.805  1.4076 0.0000  0.0000  ?       ?       9.0229  0.8390  ?       ?      29.805  1.4076 ?              ?         
1 1 1 -9  24  7  f 21.340  1.2653 4.6212  0.5400  4.6212  0.5400  ?       ?       21.340  1.2653 ?       ?      ?              ?         
1 1 1 -9  24  8  o 17.558  1.8693 3.2204  0.4699  3.5079  1.1626  3.1642  0.5137  17.512  3.4421 17.604  1.4590 -0.9190178E-01 3.738544  
1 1 1 -9  24  9  o 23.794  1.4099 5.7951  0.6709  5.7951  0.6709  ?       ?       23.794  1.4099 ?       ?      ?              ?         
1 1 1 -9  24  10 o 14.704  0.8546 2.2045  0.2512  2.2900  0.3620  2.1251  0.3488  14.979  1.2084 14.429  1.2088 0.5495110      1.709189  
1 1 1 -9  24  11 o 23.943  1.5742 6.2124  0.5789  6.1251  1.3328  6.2327  0.6426  23.256  2.8655 24.629  1.3046 -1.372993      3.148477  
1 1 1 -9  24  13 o 12.973  1.2883 0.0000  0.0000  ?       ?       1.7511  0.3343  ?       ?      12.973  1.2883 ?              ?         
1 1 1 -9  24  15 o 16.184  1.7146 2.9156  0.5300  6.7633  0.8584  0.5453  0.6737  25.004  1.7166 7.3633  2.9687 17.64082       3.429268  
1 1 1 -9  24  16 o 11.436  1.4179 0.0000  0.0000  ?       ?       1.3959  0.3243  ?       ?      11.436  1.4179 ?              ?         
1 1 1 -9  24  17 o 7.0184  1.0696 0.3651  0.2153  -0.3646 0.2893  1.2713  0.3224  3.1950  1.5379 10.842  1.4869 -7.646766      2.139140  
1 1 1 -9  24  18 o 7.3144  2.0863 0.0000  0.0000  ?       ?       0.6496  0.3202  ?       ?      7.3144  2.0863 ?              ?         
1 1 1 -9  24  19 o 8.5688  1.3632 1.2806  0.3416  -3.0763 1.1351  1.7146  0.3583  4.5637  2.3245 12.574  1.4246 -8.010149      2.726307  
1 1 1 -9  25  1  f 10.652  1.3996 0.0000  0.0000  ?       ?       1.1524  0.2982  ?       ?      10.652  1.3996 ?              ?         
1 1 1 -9  25  2  o 13.415  0.8454 1.8122  0.2260  2.0430  0.3307  1.6100  0.3095  14.217  1.1631 12.613  1.2271 1.603864       1.690742  
1 1 1 -9  25  3  o 14.180  0.8536 1.9750  0.2354  2.7615  0.3654  1.4170  0.3078  16.537  1.1047 11.823  1.3016 4.713585       1.707232  
1 1 1 -9  25  4  o 7.2738  1.8773 0.5665  0.2749  0.5665  0.2749  ?       ?       7.2738  1.8773 ?       ?      ?              ?         
1 1 1 -9  25  5  o 7.8570  1.5746 0.7737  0.3254  -1.6176 0.9609  1.0835  0.3459  5.4459  2.6610 10.268  1.6842 -4.822113      3.149201  
1 1 1 -9  25  7  o 3.1547  1.0671 -0.4284 0.1945  -0.6441 0.2684  -0.1896 0.2824  2.6427  1.3132 3.6666  1.6824 -1.023848      2.134228  
1 1 1 -9  25  8  o 7.0542  1.8553 0.5416  0.2653  0.5416  0.2653  ?       ?       7.0542  1.8553 ?       ?      ?              ?         
1 1 1 -9  25  9  o 26.185  1.2982 0.0000  0.0000  ?       ?       7.0434  0.6799  ?       ?      26.185  1.2982 ?              ?         
1 1 1 -9  25  11 o 22.938  1.6111 5.5757  0.7391  5.5757  0.7391  ?       ?       22.938  1.6111 ?       ?      ?              ?         
1 1 1 -9  25  12 o 16.276  1.2511 2.7624  0.4073  2.7624  0.4073  ?       ?       16.276  1.2511 ?       ?      ?              ?         
1 1 1 -9  25  13 o 9.7783  1.5772 1.3004  0.3083  1.6112  0.3668  0.5533  0.5689  12.333  1.4873 7.2240  2.7818 5.108536       3.154423  
1 1 1 -9  25  14 o 18.767  1.2807 3.7097  0.4807  3.7097  0.4807  ?       ?       18.767  1.2807 ?       ?      ?              ?         
1 1 1 -9  25  15 o 5.5786  1.4307 0.3224  0.2064  0.2675  0.2824  0.3854  0.3024  5.2505  1.9774 5.9066  2.0683 -0.6560645     2.861448  
1 1 1 -9  25  16 o 14.743  1.4986 0.0000  0.0000  ?       ?       2.3590  0.4419  ?       ?      14.743  1.4986 ?              ?         
1 1 1 -9  25  17 o 22.860  0.9972 5.2309  0.4291  7.2075  0.7858  4.3913  0.5121  25.495  1.5411 20.225  1.2661 5.269279       1.994491  
1 1 1 -9  25  18 o 8.0698  2.0747 0.0000  0.0000  ?       ?       0.8084  0.3367  ?       ?      8.0698  2.0747 ?              ?         
1 1 1 -9  26  1  o 15.252  2.0623 3.5391  0.5433  0.8038  1.1029  4.4155  0.6243  9.7181  3.8415 20.786  1.5017 -11.06770      4.124639  
1 1 1 -9  26  2  o 35.589  1.8145 13.586  1.2792  12.771  1.9048  14.256  1.7265  34.431  2.7661 36.747  2.3492 -2.315304      3.629081  
1 1 1 -9  26  4  o 19.825  1.2039 4.0017  0.4773  4.0017  0.4773  ?       ?       19.825  1.2039 ?       ?      ?              ?         
1 1 1 -9  26  5  o 17.539  0.8149 3.1306  0.2857  3.2334  0.4117  3.0352  0.3969  17.815  1.1554 17.262  1.1495 0.5530529      1.629788  
1 1 1 -9  26  6  o 11.964  1.2683 1.4675  0.3035  1.4675  0.3035  ?       ?       11.964  1.2683 ?       ?      ?              ?         
1 1 1 -9  26  7  o 8.9249  1.4591 0.8240  0.2604  0.8240  0.2604  ?       ?       8.9249  1.4591 ?       ?      ?              ?         
1 1 1 -9  26  9  o 14.022  1.2820 0.0000  0.0000  ?       ?       2.0429  0.3595  ?       ?      14.022  1.2820 ?              ?         
1 1 1 -9  26  10 o 13.547  1.4243 2.2000  0.3287  2.4486  0.3989  1.6741  0.5802  15.299  1.3036 11.794  2.5328 3.505278       2.848577  
1 1 1 -9  26  11 o 3.8300  1.2346 -0.1392 0.2097  -0.1545 0.2929  -0.1232 0.3003  3.7600  1.7203 3.8999  1.7712 -0.1398330     2.469128  
1 1 1 -9  26  13 o 25.110  1.4828 6.7700  0.7446  6.7700  0.7446  ?       ?       25.110  1.4828 ?       ?      ?              ?         
1 1 1 -9  26  14 f 4.6638  1.5905 -0.2320 0.3155  -1.2650 0.9722  -0.1104 0.3335  5.2401  2.5813 4.0874  1.8591 1.152651       3.181096  
1 1 1 -9  26  15 f 12.125  1.3623 1.5780  0.3304  1.5780  0.3304  ?       ?       12.125  1.3623 ?       ?      ?              ?         
1 1 1 -9  26  16 o 23.595  1.4665 6.0906  0.6921  6.0906  0.6921  ?       ?       23.595  1.4665 ?       ?      ?              ?         
1 1 1 -9  26  17 o 21.405  1.4667 5.1078  0.6279  5.1078  0.6279  ?       ?       21.405  1.4667 ?       ?      ?              ?         
1 1 1 -9  27  1  o 25.239  1.4366 6.5547  0.7252  6.5547  0.7252  ?       ?       25.239  1.4366 ?       ?      ?              ?         
1 1 1 -9  27  2  o 8.8884  1.0648 0.8121  0.1808  0.7547  0.2292  0.9065  0.2941  8.5721  1.3368 9.2047  1.6578 -0.6325874     2.129622  
1 1 1 -9  27  3  o 11.379  1.3581 0.0000  0.0000  ?       ?       1.3331  0.3091  ?       ?      11.379  1.3581 ?              ?         
1 1 1 -9  27  4  o 26.631  1.3088 0.0000  0.0000  ?       ?       7.2887  0.6971  ?       ?      26.631  1.3088 ?              ?         
1 1 1 -9  27  5  o 7.3562  1.9364 0.0000  0.0000  ?       ?       0.5961  0.2888  ?       ?      7.3562  1.9364 ?              ?         
1 1 1 -9  27  6  o 17.981  0.8453 3.3298  0.3037  3.3009  0.4378  3.3566  0.4217  17.893  1.2233 18.068  1.1670 -0.1747131     1.690607  
1 1 1 -9  27  7  o 6.3771  1.1164 0.4740  0.2276  0.8931  0.2537  -1.2546 0.5153  9.2318  1.3742 3.5224  1.7598 5.709454       2.232812  
1 1 1 -9  27  8  f 3.4394  1.5432 -0.0726 0.2207  -0.0726 0.2207  ?       ?       3.4394  1.5432 ?       ?      ?              ?         
1 1 1 -9  27  9  o 5.0854  2.0169 0.0000  0.0000  ?       ?       0.1970  0.3049  ?       ?      5.0854  2.0169 ?              ?         
1 1 1 -9  27  10 o 8.1239  1.2565 0.7890  0.2101  1.1230  0.2836  0.3820  0.3130  10.298  1.3768 5.9499  2.1023 4.347908       2.512948  
1 1 1 -9  27  11 o 13.169  1.3425 0.0000  0.0000  ?       ?       1.8389  0.3536  ?       ?      13.169  1.3425 ?              ?         
1 1 1 -9  27  12 o 20.214  1.8047 4.6494  0.5772  5.7613  1.3199  4.3865  0.6419  20.406  3.2340 20.022  1.6029 0.3844872      3.609471  
1 1 1 -9  27  13 o 4.9336  2.0962 0.0000  0.0000  ?       ?       0.1237  0.3612  ?       ?      4.9336  2.0962 ?              ?         
1 1 1 -9  27  14 o 7.8114  1.3237 0.6831  0.2127  0.3772  0.2726  1.1593  0.3401  5.6741  1.9661 9.9487  1.7730 -4.274665      2.647436  
1 1 1 -9  27  15 o 6.3583  1.2373 0.4198  0.2174  0.9304  0.2993  -0.1497 0.3161  8.9147  1.7410 3.8019  1.7585 5.112878       2.474563  
1 1 1 -9  28  1  o 15.342  1.1299 0.0000  0.0000  ?       ?       2.4046  0.3467  ?       ?      15.342  1.1299 ?              ?         
1 1 1 -9  28  2  o 12.526  1.0869 1.6039  0.2723  1.6039  0.2723  ?       ?       12.526  1.0869 ?       ?      ?              ?         
1 1 1 -9  28  3  o 19.786  1.1481 0.0000  0.0000  ?       ?       4.0315  0.4543  ?       ?      19.786  1.1481 ?              ?         
1 1 1 -9  28  4  o 15.326  1.1270 2.5778  0.3199  2.7415  0.3944  2.2630  0.5470  16.256  1.2130 14.396  1.8998 1.859187       2.253984  
1 1 1 -9  28  5  o 5.8163  2.0451 0.0000  0.0000  ?       ?       0.3559  0.2959  ?       ?      5.8163  2.0451 ?              ?         
1 1 1 -9  28  6  o 16.472  0.9498 2.4370  0.2878  4.5194  0.5291  1.5623  0.3429  20.784  1.2728 12.159  1.4101 8.625171       1.899614  
1 1 1 -9  28  7  o 10.693  1.1743 1.2821  0.2251  2.0948  0.3322  0.5927  0.3060  14.208  1.1692 7.1775  2.0369 7.030276       2.348605  
1 1 1 -9  28  8  o 18.875  0.9318 3.4964  0.3382  4.8714  0.5845  2.8047  0.4146  21.429  1.3639 16.322  1.2700 5.106501       1.863601  
1 1 1 -9  28  9  f 15.781  2.0786 2.8272  0.4637  3.8831  1.2102  2.6454  0.5021  15.963  3.8332 15.600  1.6092 0.3630018      4.157290  
1 1 1 -9  28  10 o 11.782  1.4895 2.8312  0.3918  -1.5079 1.1424  3.4096  0.4171  5.5390  2.7451 18.026  1.1570 -12.48700      2.978986  
1 1 1 -9  28  11 o 5.4637  1.1549 0.0172  0.2006  -0.5664 0.2649  0.8019  0.3071  2.6586  1.3186 8.2688  1.8965 -5.610206      2.309839  
1 1 1 -9  28  12 o 3.5132  1.6186 -0.1311 0.2643  -0.1311 0.2643  ?       ?       3.5132  1.6186 ?       ?      ?              ?         
1 1 1 -9  28  13 o 8.3152  1.3272 0.8167  0.2147  0.7976  0.2879  0.8407  0.3221  8.2568  1.7937 8.3736  1.9568 -0.1168222     2.654499  
1 1 1 -9  28  14 o 7.0205  1.6342 0.3774  0.2566  0.0921  0.2923  1.3344  0.5354  4.3745  1.8729 9.6665  2.6786 -5.291923      3.268470  
1 1 1 -9  29  1  o 17.045  1.1454 0.0000  0.0000  ?       ?       3.0116  0.3905  ?       ?      17.045  1.1454 ?              ?         
1 1 1 -9  29  2  o 10.471  1.4319 0.0000  0.0000  ?       ?       1.1627  0.2999  ?       ?      10.471  1.4319 ?              ?         
1 1 1 -9  29  3  o 14.447  1.1189 2.1582  0.3233  2.1582  0.3233  ?       ?       14.447  1.1189 ?       ?      ?              ?         
1 1 1 -9  29  4  o 22.026  1.2143 0.0000  0.0000  ?       ?       5.0517  0.5349  ?       ?      22.026  1.2143 ?              ?         
1 1 1 -9  29  5  o 6.6268  1.4089 0.4877  0.2061  0.3369  0.2745  0.6826  0.3122  5.6167  1.9702 7.6370  2.0145 -2.020257      2.817772  
1 1 1 -9  29  6  o 14.677  2.0070 2.0993  0.4157  3.9484  1.1610  1.8274  0.4452  16.464  3.6236 12.889  1.7270 3.575241       4.014081  
1 1 1 -9  29  7  o 4.9865  1.9724 0.0000  0.0000  ?       ?       0.2069  0.2909  ?       ?      4.9865  1.9724 ?              ?         
1 1 1 -9  29  9  f 22.508  0.9530 5.0911  0.4071  6.5276  0.7267  4.4341  0.4915  24.524  1.4816 20.492  1.1992 4.031736       1.906083  
1 1 1 -9  29  10 f 13.521  1.3288 1.9823  0.3593  1.9823  0.3593  ?       ?       13.521  1.3288 ?       ?      ?              ?         
1 1 1 -9  29  11 o 8.0458  1.3075 0.7762  0.2134  0.9690  0.2909  0.5514  0.3141  9.3742  1.5516 6.7175  2.1050 2.656671       2.615038  
1 1 1 -9  29  12 o 7.8165  1.1857 0.8566  0.2891  1.5523  0.3404  -0.9431 0.5475  11.835  1.4380 3.7979  1.8856 8.037220       2.371351  
1 1 1 -9  30  1  o 20.121  1.2009 4.2366  0.4833  4.2366  0.4833  ?       ?       20.121  1.2009 ?       ?      ?              ?         
1 1 1 -9  30  2  o 6.0039  1.8909 0.1641  0.4019  -0.8568 1.1069  0.3191  0.4313  6.0589  2.9349 5.9490  2.3849 0.1098409      3.781745  
1 1 1 -9  30  3  o 11.212  1.4245 0.0000  0.0000  ?       ?       1.3427  0.3194  ?       ?      11.212  1.4245 ?              ?         
1 1 1 -9  30  4  o 9.2649  1.1602 1.0220  0.1980  1.3088  0.2621  0.6401  0.3024  11.171  1.1729 7.3586  2.0020 3.812651       2.320313  
1 1 1 -9  30  5  o 25.108  1.2986 0.0000  0.0000  ?       ?       6.7022  0.6521  ?       ?      25.108  1.2986 ?              ?         
1 1 1 -9  30  7  o 25.017  1.5295 6.8741  0.7653  6.8741  0.7653  ?       ?       25.017  1.5295 ?       ?      ?              ?         
1 1 1 -9  30  9  o 5.3964  1.4302 0.3258  0.2148  0.4290  0.2403  -0.0850 0.4793  6.0010  1.8331 4.7918  2.1958 1.209202       2.860424  
1 1 1 -9  30  10 o 9.0556  1.3485 1.2886  0.2857  1.8185  0.3419  0.0623  0.5201  12.910  1.3242 5.2009  2.3496 7.709384       2.697046  
1 1 1 -9  31  1  o 15.793  1.2165 2.6327  0.3843  2.6327  0.3843  ?       ?       15.793  1.2165 ?       ?      ?              ?         
1 1 1 -9  31  2  o 15.605  1.1755 0.0000  0.0000  ?       ?       2.5633  0.3669  ?       ?      15.605  1.1755 ?              ?         
1 1 1 -9  31  3  o 5.4119  1.7635 0.3282  0.2188  0.3282  0.2188  ?       ?       5.4119  1.7635 ?       ?      ?              ?         
1 1 1 -9  31  5  o 5.3367  1.9976 0.0000  0.0000  ?       ?       0.3068  0.2874  ?       ?      5.3367  1.9976 ?              ?         
1 1 1 -9  31  6  o 18.471  1.0969 3.7324  0.3916  3.6426  0.4932  3.8855  0.6442  18.391  1.3408 18.551  1.7363 -0.1599541     2.193745  
1 1 1 -9  31  7  o 5.1529  1.5009 0.1129  0.2053  -0.0028 0.2285  0.5989  0.4683  3.6410  1.6065 6.6647  2.5358 -3.023692      3.001863  
1 1 1 -9  31  8  o 10.576  1.4919 1.4482  0.2708  1.5151  0.3164  1.2650  0.5234  11.761  1.3452 9.3913  2.6635 2.369901       2.983894  
1 1 1 -9  32  1  o 10.485  1.1628 1.2761  0.2209  1.9560  0.3227  0.6760  0.3031  13.548  1.1908 7.4224  1.9977 6.125363       2.325685  
1 1 1 -9  32  2  o 16.485  1.0684 2.1883  0.2870  1.7039  0.3141  4.6406  0.7067  12.658  1.2407 20.311  1.7398 -7.653518      2.136842  
1 1 1 -9  32  3  o 5.8620  1.3534 0.4323  0.2224  0.6409  0.2562  -0.2048 0.4478  7.3393  1.7647 4.3847  2.0524 2.954596       2.706757  
1 1 1 -9  32  4  o 9.5616  1.4319 0.9103  0.2194  0.7539  0.2424  1.6200  0.5163  8.0866  1.5540 11.037  2.4056 -2.950092      2.863881  
1 1 1 -9  32  5  o 12.862  1.1714 1.8315  0.2753  1.7418  0.3267  2.0508  0.5110  12.656  1.2909 13.069  1.9551 -0.4131603     2.342841  
1 1 1 -9  33  1  o 8.3269  1.4698 0.8828  0.2295  0.8931  0.2714  0.8568  0.4303  8.7833  1.6046 7.8705  2.4631 0.9127717      2.939672  
1 1 1 -8  -29 7  o 14.719  0.9960 2.3999  0.2916  2.1114  0.4070  2.7043  0.4181  13.732  1.4820 15.705  1.3311 -1.972238      1.991974  
1 1 1 -8  -29 8  o 6.3245  1.4671 0.5071  0.2193  0.3878  0.3230  0.6091  0.2987  5.7122  2.1219 6.9368  2.0267 -1.224527      2.934299  
1 1 1 -8  -29 9  o 6.5517  1.1997 0.4080  0.2270  -0.2906 0.3235  1.0851  0.3185  3.5031  1.6715 9.6002  1.7213 -6.097063      2.399341  
1 1 1 -8  -29 10 o 3.8859  1.2656 -0.2178 0.2275  0.1150  0.3596  -0.4399 0.2938  4.7456  2.0554 3.0263  1.4772 1.719321       2.531149  
1 1 1 -8  -29 11 o 8.6137  1.4887 0.9573  0.2545  0.8447  0.3889  1.0416  0.3365  7.9526  2.3091 9.2748  1.8797 -1.322132      2.977437  
1 1 1 -8  -29 12 o 4.1540  1.9094 -0.1067 0.3655  -0.1067 0.3655  ?       ?       4.1540  1.9094 ?       ?      ?              ?         
1 1 1 -8  -29 13 o 6.4488  1.5975 0.5279  0.2538  0.6506  0.3863  0.4347  0.3366  6.9541  2.3431 5.9434  2.1720 1.010698       3.194964  
1 1 1 -8  -28 2  o 5.9085  1.2828 0.4260  0.1696  0.3349  0.2574  0.4959  0.2253  5.3769  1.9059 6.4401  1.7174 -1.063102      2.565565  
1 1 1 -8  -28 3  o 7.4687  1.2101 0.6881  0.1845  0.4405  0.2795  0.8794  0.2457  5.9909  1.9930 8.9466  1.3730 -2.955688      2.420146  
1 1 1 -8  -28 4  o 5.7922  1.0518 0.0963  0.1777  0.9577  0.2934  -0.4030 0.2234  9.0329  1.6869 2.5515  1.2568 6.481442       2.103607  
1 1 1 -8  -28 5  o 7.1512  0.9425 0.5172  0.1981  -0.4681 0.2909  1.3691  0.2705  2.9803  1.4581 11.322  1.1946 -8.341843      1.884982  
1 1 1 -8  -28 6  o 11.177  0.9903 1.3174  0.2177  1.5571  0.3487  1.1642  0.2787  11.953  1.4587 10.402  1.3398 1.550136       1.980600  
1 1 1 -8  -28 7  o 10.951  1.0153 1.2815  0.2203  1.4546  0.3412  1.1577  0.2885  11.550  1.4770 10.352  1.3935 1.198755       2.030602  
1 1 1 -8  -28 8  o 6.2222  1.3427 0.3802  0.1903  0.7651  0.3198  0.1692  0.2368  7.9409  2.0107 4.5035  1.7801 3.437404       2.685437  
1 1 1 -8  -28 9  o 8.2592  1.1461 0.7748  0.2181  0.0605  0.2985  1.5934  0.3196  4.3523  1.8787 12.166  1.3133 -7.813856      2.292270  
1 1 1 -8  -28 10 o 12.718  1.0405 1.7658  0.2638  1.5821  0.3605  1.9774  0.3869  11.984  1.5039 13.451  1.4383 -1.466930      2.080990  
1 1 1 -8  -28 11 o 3.8019  1.2381 -0.1404 0.2179  -0.1600 0.3248  -0.1244 0.2938  3.8555  1.7830 3.7484  1.7183 0.1071529      2.476268  
1 1 1 -8  -28 12 o 10.241  1.2465 1.1389  0.3138  -0.1852 0.4180  2.8496  0.4751  4.3375  2.0124 16.144  1.4715 -11.80657      2.492958  
1 1 1 -8  -28 13 o 7.9667  1.3127 0.6228  0.2532  1.4708  0.3998  0.0554  0.3271  11.423  1.7502 4.5105  1.9570 6.912383       2.625473  
1 1 1 -8  -28 14 f 5.4473  1.4539 0.2733  0.2422  -0.0795 0.3836  0.5071  0.3124  4.4133  2.0038 6.4814  2.1071 -2.068180      2.907740  
1 1 1 -8  -28 15 o 6.6653  1.3352 0.4474  0.2592  -0.2900 0.3836  1.0666  0.3515  3.9039  1.8446 9.4268  1.9310 -5.522899      2.670478  
1 1 1 -8  -28 16 o 9.8579  1.4162 1.0631  0.2978  2.3139  0.4929  0.3446  0.3736  14.110  1.7468 5.6060  2.2296 8.503704       2.832440  
1 1 1 -8  -28 17 o 8.7653  1.6205 1.0525  0.2988  0.7502  0.4526  1.2860  0.3978  7.3251  2.5338 10.205  2.0210 -2.880316      3.241059  
1 1 1 -8  -28 18 o 9.7642  2.3193 0.0000  0.0000  ?       ?       1.2529  0.4468  ?       ?      9.7642  2.3193 ?              ?         
1 1 1 -8  -28 19 o 4.0518  1.3629 -0.2955 0.2990  -0.4050 0.4801  -0.2261 0.3822  4.1381  1.9892 3.9656  1.8638 0.1725016      2.725898  
1 1 1 -8  -27 2  o 4.2443  1.1062 0.1231  0.1409  -0.0777 0.1986  0.3265  0.1999  3.1643  1.4381 5.3243  1.6814 -2.160012      2.212485  
1 1 1 -8  -27 3  o 6.1710  1.1932 0.4496  0.1533  0.5164  0.2074  0.3691  0.2277  6.7065  1.5717 5.6356  1.7957 1.070848       2.386399  
1 1 1 -8  -27 4  o 10.661  0.8021 1.2062  0.1692  1.3200  0.2316  1.0758  0.2478  11.252  1.0291 10.069  1.2307 1.182365       1.604278  
1 1 1 -8  -27 6  o 8.0684  2.9863 0.0000  0.0000  ?       ?       0.8907  0.6387  ?       ?      8.0684  2.9863 ?              ?         
1 1 1 -8  -27 7  o 12.296  0.7793 1.5526  0.1891  1.4112  0.2446  1.7629  0.2982  11.637  1.0510 12.955  1.1509 -1.317709      1.558584  
1 1 1 -8  -27 8  o 10.260  1.1549 1.1058  0.2370  1.1058  0.2370  ?       ?       10.260  1.1549 ?       ?      ?              ?         
1 1 1 -8  -27 9  o 6.8722  1.1510 0.5276  0.1570  0.4004  0.2108  0.6862  0.2353  5.9192  1.6939 7.8251  1.5588 -1.905812      2.301957  
1 1 1 -8  -27 12 o 5.8602  0.8910 0.2317  0.1710  0.8898  0.2288  -0.6004 0.2573  9.1657  1.2484 2.5546  1.2716 6.611100       1.782004  
1 1 1 -8  -27 13 o 9.9205  1.2431 1.0421  0.2467  1.0421  0.2467  ?       ?       9.9205  1.2431 ?       ?      ?              ?         
1 1 1 -8  -27 14 o 2.6534  0.9297 -0.5436 0.1784  -0.6661 0.2375  -0.3851 0.2701  2.3053  1.1600 3.0015  1.4532 -0.6961799     1.859353  
1 1 1 -8  -27 15 o 15.502  1.0466 2.5063  0.3245  2.5063  0.3245  ?       ?       15.502  1.0466 ?       ?      ?              ?         
1 1 1 -8  -27 16 o 7.0703  1.3296 0.5421  0.1899  0.3731  0.2366  0.8484  0.3185  5.6925  1.8323 8.4480  1.9272 -2.755457      2.659197  
1 1 1 -8  -27 18 o 13.319  1.3149 0.0000  0.0000  ?       ?       1.9097  0.3503  ?       ?      13.319  1.3149 ?              ?         
1 1 1 -8  -27 19 o 4.0417  1.3381 -0.2096 0.2634  -0.6088 0.4999  -0.0562 0.3099  4.0349  1.9601 4.0485  1.8220 -0.1358795E-01 2.676146  
1 1 1 -8  -27 20 o 9.3168  1.7380 1.2030  0.3296  1.0956  0.5035  1.2836  0.4360  8.6883  2.6537 9.9452  2.2450 -1.256871      3.475939  
1 1 1 -8  -27 21 o 10.513  1.6451 1.3313  0.3513  2.2646  0.5761  0.7790  0.4432  13.540  2.1275 7.4867  2.5097 6.053557       3.290102  
1 1 1 -8  -26 1  o 27.201  1.5471 8.7653  0.8381  9.3426  1.1698  8.1566  1.2013  28.356  2.0628 26.045  2.3062 2.310532       3.094113  
1 1 1 -8  -26 2  f 16.180  2.3104 0.0000  0.0000  ?       ?       3.1384  0.7476  ?       ?      16.180  2.3104 ?              ?         
1 1 1 -8  -26 3  o 15.846  1.3850 2.5630  0.3970  2.2033  0.4599  3.6144  0.7863  14.193  1.6201 17.498  2.2468 -3.305533      2.769949  
1 1 1 -8  -26 4  o 18.121  0.9559 3.4585  0.3356  3.6128  0.5507  3.3674  0.4233  18.313  1.5036 17.928  1.1806 0.3847370      1.911714  
1 1 1 -8  -26 5  o 7.2971  1.1730 0.4230  0.1753  1.1481  0.3380  0.1563  0.2050  10.258  1.6477 4.3360  1.6700 5.922134       2.346015  
1 1 1 -8  -26 6  o 5.8150  0.8856 0.2511  0.1528  0.8430  0.2172  -0.3293 0.2150  8.9639  1.2113 2.6662  1.2922 6.297707       1.771138  
1 1 1 -8  -26 7  o 4.6418  1.0073 0.0825  0.1416  0.5046  0.2094  -0.2735 0.1923  6.7055  1.5847 2.5780  1.2440 4.127545       2.014663  
1 1 1 -8  -26 8  o 10.935  1.1088 0.0000  0.0000  ?       ?       1.2446  0.2425  ?       ?      10.935  1.1088 ?              ?         
1 1 1 -8  -26 9  o 10.890  1.5787 1.3935  0.3018  1.3877  0.3530  1.4095  0.5814  11.335  1.5573 10.444  2.7465 0.8910084      3.157328  
1 1 1 -8  -26 10 o 4.9982  1.5835 -0.0594 0.2544  -0.1370 0.2820  0.2810  0.5905  3.6971  1.6900 6.2992  2.6784 -2.602177      3.166983  
1 1 1 -8  -26 11 o 11.736  1.5112 1.6703  0.3086  1.7741  0.3689  1.4280  0.5635  12.889  1.4309 10.584  2.6623 2.304644       3.022457  
1 1 1 -8  -26 12 o 9.9633  1.4958 0.6704  0.2708  0.2792  0.2989  2.4599  0.6393  5.3729  2.0312 14.554  2.1963 -9.180845      2.991627  
1 1 1 -8  -26 13 o 5.4804  1.4565 0.2762  0.2481  0.4879  0.2814  -0.4624 0.5255  6.4897  1.9842 4.4711  2.1327 2.018575       2.912963  
1 1 1 -8  -26 14 o 6.7827  1.2720 0.5674  0.2546  0.9568  0.2929  -0.6336 0.5145  9.4072  1.5570 4.1583  2.0119 5.248886       2.544033  
1 1 1 -8  -26 16 o 11.570  1.2743 0.0000  0.0000  ?       ?       1.4162  0.2949  ?       ?      11.570  1.2743 ?              ?         
1 1 1 -8  -26 17 f 5.4666  2.0171 0.0000  0.0000  ?       ?       0.3109  0.2909  ?       ?      5.4666  2.0171 ?              ?         
1 1 1 -8  -26 18 o 5.5886  1.9618 0.0000  0.0000  ?       ?       0.3437  0.2722  ?       ?      5.5886  1.9618 ?              ?         
1 1 1 -8  -26 19 o 4.1387  1.1924 0.0939  0.1633  0.2028  0.2052  -0.0941 0.2697  4.5789  1.6932 3.6984  1.6794 0.8805096      2.384814  
1 1 1 -8  -26 20 o 4.7141  1.3974 -0.0363 0.1923  -0.1781 0.2164  0.4970  0.4196  3.0117  1.4128 6.4164  2.4114 -3.404693      2.794801  
1 1 1 -8  -26 22 o 7.9886  2.0237 0.0000  0.0000  ?       ?       0.7884  0.3238  ?       ?      7.9886  2.0237 ?              ?         
1 1 1 -8  -26 23 o 8.2176  1.9842 0.0000  0.0000  ?       ?       0.8385  0.3229  ?       ?      8.2176  1.9842 ?              ?         
1 1 1 -8  -26 24 o 10.356  1.4679 1.0660  0.4381  -0.5786 0.5769  3.3062  0.6733  4.3141  2.0988 16.398  2.0529 -12.08357      2.935894  
1 1 1 -8  -25 1  o 6.4715  0.9290 0.4570  0.1334  0.0673  0.1848  0.8803  0.1927  3.7277  1.5361 9.2154  1.0453 -5.487711      1.857973  
1 1 1 -8  -25 2  o 13.668  0.9126 1.9172  0.2495  1.9172  0.2495  ?       ?       13.668  0.9126 ?       ?      ?              ?         
1 1 1 -8  -25 3  o 16.284  0.9586 2.7205  0.3122  2.7205  0.3122  ?       ?       16.284  0.9586 ?       ?      ?              ?         
1 1 1 -8  -25 4  o 11.870  0.9586 1.4434  0.2276  1.4434  0.2276  ?       ?       11.870  0.9586 ?       ?      ?              ?         
1 1 1 -8  -25 5  o 15.436  1.1744 0.0000  0.0000  ?       ?       2.4736  0.3626  ?       ?      15.436  1.1744 ?              ?         
1 1 1 -8  -25 6  o 3.0512  1.3935 -0.1090 0.1913  -0.1090 0.1913  ?       ?       3.0512  1.3935 ?       ?      ?              ?         
1 1 1 -8  -25 7  o 3.0623  1.4020 -0.1153 0.1949  -0.1153 0.1949  ?       ?       3.0623  1.4020 ?       ?      ?              ?         
1 1 1 -8  -25 8  o 3.2129  1.0070 -0.0479 0.1297  -0.0954 0.1842  -0.0011 0.1826  3.0307  1.3794 3.3950  1.4676 -0.3642678     2.014050  
1 1 1 -8  -25 9  o 4.8792  1.7235 0.0000  0.0000  ?       ?       0.2378  0.2104  ?       ?      4.8792  1.7235 ?              ?         
1 1 1 -8  -25 11 o 3.6347  1.5444 0.0272  0.1961  0.0272  0.1961  ?       ?       3.6347  1.5444 ?       ?      ?              ?         
1 1 1 -8  -25 13 o 3.3848  1.5066 -0.0551 0.2066  -0.0551 0.2066  ?       ?       3.3848  1.5066 ?       ?      ?              ?         
1 1 1 -8  -25 15 f 12.470  0.7478 1.6151  0.1826  1.6738  0.2382  1.5315  0.2844  12.788  0.9314 12.152  1.1701 0.6363554      1.495511  
1 1 1 -8  -25 16 o 2.3778  1.1723 -0.4194 0.2016  -0.4194 0.2016  ?       ?       2.3778  1.1723 ?       ?      ?              ?         
1 1 1 -8  -25 18 o 3.4591  1.1784 -0.4155 0.2382  -1.1416 0.4839  -0.1832 0.2737  3.4119  1.7047 3.5062  1.6273 -0.9424233E-01 2.356780  
1 1 1 -8  -25 19 o 6.3826  1.1296 0.4986  0.2025  0.8495  0.2410  -0.3446 0.3735  8.9413  1.3476 3.8239  1.8131 5.117435       2.259103  
1 1 1 -8  -25 20 o 3.8928  1.6779 0.0245  0.2374  0.0245  0.2374  ?       ?       3.8928  1.6779 ?       ?      ?              ?         
1 1 1 -8  -25 21 o 3.9482  1.7824 0.0000  0.0000  ?       ?       -0.0786 0.2988  ?       ?      3.9482  1.7824 ?              ?         
1 1 1 -8  -25 22 o 3.3103  1.5576 0.0000  0.0000  ?       ?       -0.2303 0.2685  ?       ?      3.3103  1.5576 ?              ?         
1 1 1 -8  -25 23 o 3.0105  1.0259 -0.4166 0.1670  -0.6119 0.2061  -0.0426 0.2852  2.1041  1.0611 3.9168  1.7560 -1.812703      2.051700  
1 1 1 -8  -25 24 f 3.5583  1.5460 0.0129  0.2046  0.0129  0.2046  ?       ?       3.5583  1.5460 ?       ?      ?              ?         
1 1 1 -8  -25 25 o 3.7124  1.5702 0.0580  0.2012  0.0580  0.2012  ?       ?       3.7124  1.5702 ?       ?      ?              ?         
1 1 1 -8  -24 1  o 9.9791  0.7113 1.0293  0.1411  0.9044  0.1997  1.1538  0.1994  9.3542  1.0674 10.604  0.9404 -1.249687      1.422573  
1 1 1 -8  -24 2  o 11.165  0.9903 0.0000  0.0000  ?       ?       1.2794  0.2211  ?       ?      11.165  0.9903 ?              ?         
1 1 1 -8  -24 3  o 10.281  1.0057 0.0000  0.0000  ?       ?       1.0842  0.2068  ?       ?      10.281  1.0057 ?              ?         
1 1 1 -8  -24 4  o 7.5662  0.9412 0.6326  0.1335  0.9411  0.1905  0.3349  0.1871  9.5880  0.9932 5.5444  1.5990 4.043641       1.882334  
1 1 1 -8  -24 5  o 10.097  1.3038 1.7750  0.2344  2.1898  0.2596  -0.0569 0.5456  14.675  0.8846 5.5196  2.4529 9.154880       2.607518  
1 1 1 -8  -24 6  o 14.689  0.9192 2.1935  0.2701  2.1935  0.2701  ?       ?       14.689  0.9192 ?       ?      ?              ?         
1 1 1 -8  -24 7  o 7.5877  1.2305 0.5919  0.1867  0.5919  0.1867  ?       ?       7.5877  1.2305 ?       ?      ?              ?         
1 1 1 -8  -24 8  o 3.8070  1.0836 0.0746  0.1278  0.1140  0.1763  0.0310  0.1856  3.9968  1.5468 3.6172  1.5181 0.3795619      2.167251  
1 1 1 -8  -24 9  o 11.279  0.7013 1.3006  0.1574  1.3939  0.2177  1.1983  0.2279  11.717  0.9290 10.841  1.0510 0.8764362      1.402671  
1 1 1 -8  -24 10 f 2.0870  1.0416 -0.4692 0.1783  -0.4692 0.1783  ?       ?       2.0870  1.0416 ?       ?      ?              ?         
1 1 1 -8  -24 11 o 11.613  0.9254 1.3701  0.2149  1.3701  0.2149  ?       ?       11.613  0.9254 ?       ?      ?              ?         
1 1 1 -8  -24 12 o 5.4325  1.7776 0.0000  0.0000  ?       ?       0.3070  0.2223  ?       ?      5.4325  1.7776 ?              ?         
1 1 1 -8  -24 13 f 2.8411  0.9359 -0.2149 0.1394  -0.0392 0.1769  -0.5032 0.2266  3.2046  1.4138 2.4775  1.2266 0.7271307      1.871715  
1 1 1 -8  -24 14 o 7.5257  1.3788 0.6500  0.2112  0.5301  0.3163  0.7467  0.2838  6.8572  2.1049 8.1943  1.7816 -1.337152      2.757678  
1 1 1 -8  -24 15 o 4.7707  1.3235 -0.0071 0.2247  -0.4617 0.3225  0.4218  0.3132  3.3064  1.5986 6.2350  2.1098 -2.928553      2.647034  
1 1 1 -8  -24 16 o 6.1396  1.4296 0.3014  0.2561  -0.2343 0.3740  0.7740  0.3514  4.1166  1.9074 8.1625  2.1299 -4.045948      2.859172  
1 1 1 -8  -24 17 o 4.5859  1.2038 0.1820  0.1563  0.2898  0.1991  0.0083  0.2526  5.1924  1.6817 3.9794  1.7231 1.213026       2.407672  
1 1 1 -8  -24 18 o 11.198  2.3005 1.4683  0.4975  1.4683  0.4975  ?       ?       11.198  2.3005 ?       ?      ?              ?         
1 1 1 -8  -24 20 o 10.380  2.1098 0.0000  0.0000  ?       ?       1.2642  0.4228  ?       ?      10.380  2.1098 ?              ?         
1 1 1 -8  -24 21 o 5.6036  1.5240 0.3500  0.1753  0.3500  0.1753  ?       ?       5.6036  1.5240 ?       ?      ?              ?         
1 1 1 -8  -24 22 o 3.4437  1.5938 0.0000  0.0000  ?       ?       -0.1631 0.2602  ?       ?      3.4437  1.5938 ?              ?         
1 1 1 -8  -24 23 o 11.418  1.0787 1.3616  0.2463  1.3616  0.2463  ?       ?       11.418  1.0787 ?       ?      ?              ?         
1 1 1 -8  -24 24 o 4.9015  1.3024 0.2364  0.1813  0.3381  0.2188  0.0134  0.3239  5.4505  1.7628 4.3524  1.9176 1.098144       2.604738  
1 1 1 -8  -24 25 o 7.7893  1.1642 0.6948  0.1718  0.7142  0.2142  0.6598  0.2876  8.1569  1.3132 7.4216  1.9228 0.7352781      2.328392  
1 1 1 -8  -24 26 o 3.9232  1.5750 0.1172  0.1885  0.1172  0.1885  ?       ?       3.9232  1.5750 ?       ?      ?              ?         
1 1 1 -8  -24 27 o 9.3287  1.8077 0.0000  0.0000  ?       ?       1.0417  0.3252  ?       ?      9.3287  1.8077 ?              ?         
1 1 1 -8  -23 1  o 7.0468  0.8797 0.4651  0.1219  1.0612  0.2014  0.1208  0.1531  10.211  0.9863 3.8820  1.4570 6.329436       1.759413  
1 1 1 -8  -23 2  o 4.0715  1.1815 0.0899  0.1296  0.0044  0.3031  0.1090  0.1434  4.4047  1.8971 3.7384  1.4087 0.6663029      2.362933  
1 1 1 -8  -23 4  o 12.737  0.8703 1.6421  0.2217  1.6421  0.2217  ?       ?       12.737  0.8703 ?       ?      ?              ?         
1 1 1 -8  -23 5  o 17.345  0.6967 3.0278  0.2379  2.9095  0.3077  3.2038  0.3752  16.947  0.9078 17.743  1.0572 -0.7957554     1.393456  
1 1 1 -8  -23 6  o 29.402  1.2994 8.8697  0.7641  8.8697  0.7641  ?       ?       29.402  1.2994 ?       ?      ?              ?         
1 1 1 -8  -23 7  o 9.8238  1.0229 0.0000  0.0000  ?       ?       0.9802  0.2010  ?       ?      9.8238  1.0229 ?              ?         
1 1 1 -8  -23 8  o 27.628  0.8938 7.8029  0.4935  8.2078  0.7122  7.4287  0.6846  28.320  1.2573 26.936  1.2708 1.384127       1.787665  
1 1 1 -8  -23 9  o 10.007  0.9552 1.0150  0.1912  1.0150  0.1912  ?       ?       10.007  0.9552 ?       ?      ?              ?         
1 1 1 -8  -23 10 o 15.431  0.6593 2.3431  0.1966  2.1623  0.2443  2.6758  0.3313  14.629  0.8350 16.232  1.0206 -1.603573      1.318693  
1 1 1 -8  -23 11 o 13.072  0.6747 1.7461  0.1737  1.8221  0.2298  1.6448  0.2654  13.424  0.8558 12.720  1.0433 0.7039328      1.349430  
1 1 1 -8  -23 12 o 9.6260  1.2275 0.0000  0.0000  ?       ?       0.9484  0.2363  ?       ?      9.6260  1.2275 ?              ?         
1 1 1 -8  -23 13 o 17.987  0.6772 3.2842  0.2435  3.3398  0.3408  3.2263  0.3480  18.147  0.9389 17.826  0.9762 0.3210754      1.354458  
1 1 1 -8  -23 14 o 14.067  0.6741 2.0057  0.1876  1.9938  0.2474  2.0219  0.2877  14.032  0.8814 14.101  1.0202 -0.6900024E-01 1.348211  
1 1 1 -8  -23 16 o 7.7271  1.0247 0.7002  0.1471  0.9353  0.1921  0.3672  0.2287  9.5890  1.0019 5.8653  1.7877 3.723630       2.049344  
1 1 1 -8  -23 17 o 5.8662  1.7779 0.0000  0.0000  ?       ?       0.3716  0.2266  ?       ?      5.8662  1.7779 ?              ?         
1 1 1 -8  -23 18 o 3.4617  1.7184 -0.9754 0.4538  -0.9754 0.4538  ?       ?       3.4617  1.7184 ?       ?      ?              ?         
1 1 1 -8  -23 19 o 12.429  0.9628 1.5831  0.2393  1.5831  0.2393  ?       ?       12.429  0.9628 ?       ?      ?              ?         
1 1 1 -8  -23 20 o 9.4300  1.2196 0.7531  0.3248  -0.6276 0.4377  2.4454  0.4846  3.7792  1.8353 15.081  1.6065 -11.30151      2.439123  
1 1 1 -8  -23 21 o 6.1510  1.6801 0.2626  0.3197  0.6512  0.4603  -0.0997 0.4444  7.4650  2.5577 4.8371  2.1792 2.627878       3.360168  
1 1 1 -8  -23 22 o 4.7491  1.8120 0.0000  0.0000  ?       ?       0.1996  0.2397  ?       ?      4.7491  1.8120 ?              ?         
1 1 1 -8  -23 24 o 9.2373  1.1298 0.8937  0.2087  0.8937  0.2087  ?       ?       9.2373  1.1298 ?       ?      ?              ?         
1 1 1 -8  -23 25 o 9.2821  1.5106 0.0000  0.0000  ?       ?       0.9377  0.2804  ?       ?      9.2821  1.5106 ?              ?         
1 1 1 -8  -23 26 o 7.0521  1.1587 0.7046  0.1761  0.9145  0.2067  0.1493  0.3363  9.2900  1.1126 4.8141  2.0328 4.475902       2.317385  
1 1 1 -8  -23 27 o 3.7029  1.1574 0.0135  0.1548  0.0740  0.1747  -0.2065 0.3334  3.6302  1.4943 3.7757  1.7680 -0.1454761     2.314879  
1 1 1 -8  -23 28 o 5.7318  1.2519 0.3899  0.1537  0.3923  0.1890  0.3854  0.2641  5.7885  1.5863 5.6751  1.9373 0.1133442      2.503849  
1 1 1 -8  -22 1  o 11.908  1.4447 1.3793  0.2731  1.2779  0.3038  1.8048  0.6227  11.153  1.3622 12.663  2.5482 -1.510689      2.889395  
1 1 1 -8  -22 2  o 17.296  1.1607 2.9158  0.3681  2.6640  0.4328  3.5733  0.6995  16.128  1.3419 18.464  1.8942 -2.335806      2.321325  
1 1 1 -8  -22 3  o 17.880  1.2097 3.3734  0.4058  3.5047  0.5010  3.1231  0.6918  18.512  1.3532 17.248  2.0056 1.264374       2.419397  
1 1 1 -8  -22 4  o 26.955  1.7165 7.5128  0.9254  7.5128  0.9254  ?       ?       26.955  1.7165 ?       ?      ?              ?         
1 1 1 -8  -22 5  o 2.8382  1.3714 -0.3671 0.2361  -0.3671 0.2361  ?       ?       2.8382  1.3714 ?       ?      ?              ?         
1 1 1 -8  -22 6  o 17.565  1.0719 3.0424  0.3477  2.8689  0.4131  3.4635  0.6437  16.808  1.2288 18.323  1.7567 -1.514414      2.143790  
1 1 1 -8  -22 7  o 29.069  1.3544 8.7368  0.7861  9.4555  1.1432  8.0921  1.0827  30.213  1.8919 27.926  1.9386 2.287172       2.708772  
1 1 1 -8  -22 8  o 15.203  1.0260 2.4432  0.2978  2.7189  0.3833  2.0234  0.4729  16.378  1.1702 14.028  1.6857 2.349863       2.052027  
1 1 1 -8  -22 9  o 11.324  1.0243 1.0880  0.1904  0.9480  0.2101  1.7322  0.4507  9.6799  1.0852 12.968  1.7376 -3.288205      2.048624  
1 1 1 -8  -22 10 o 5.2580  1.2014 0.3009  0.1587  0.4219  0.1745  -0.2770 0.3814  6.3103  1.4175 4.2056  1.9401 2.104691       2.402749  
1 1 1 -8  -22 11 o 12.544  0.6469 1.3679  0.1499  1.0343  0.1758  2.2583  0.2871  10.131  0.8674 14.957  0.9599 -4.825679      1.293751  
1 1 1 -8  -22 12 o 10.959  0.6814 1.1754  0.1462  1.0398  0.1852  1.3997  0.2382  10.151  0.9124 11.766  1.0123 -1.614407      1.362813  
1 1 1 -8  -22 13 o 18.576  0.6791 3.4926  0.2519  3.5986  0.3500  3.3786  0.3629  18.876  0.9270 18.277  0.9927 0.5991631      1.358235  
1 1 1 -8  -22 14 o 15.512  0.8528 2.4280  0.2646  2.4280  0.2646  ?       ?       15.512  0.8528 ?       ?      ?              ?         
1 1 1 -8  -22 15 o 5.9958  0.9894 0.4179  0.1276  0.5974  0.1628  0.1319  0.2055  7.6710  1.0612 4.3205  1.6702 3.350512       1.978829  
1 1 1 -8  -22 16 o 13.622  0.9836 0.0000  0.0000  ?       ?       1.8823  0.2680  ?       ?      13.622  0.9836 ?              ?         
1 1 1 -8  -22 17 o 5.9682  0.8808 0.1716  0.1323  -0.1540 0.1593  0.8937  0.2373  2.6030  1.2195 9.3334  1.2714 -6.730352      1.761690  
1 1 1 -8  -22 20 o 7.5764  1.0119 0.9355  0.1809  1.3162  0.2039  -0.4737 0.3923  11.368  0.8967 3.7851  1.8142 7.582623       2.023726  
1 1 1 -8  -22 21 o 7.5524  1.0432 0.6910  0.1480  0.9179  0.1904  0.3449  0.2351  9.4561  1.0067 5.6487  1.8275 3.807372       2.086383  
1 1 1 -8  -22 22 o 5.8569  1.1652 0.3830  0.1375  0.3960  0.1672  0.3561  0.2416  6.0091  1.4130 5.7048  1.8531 0.3042593      2.330338  
1 1 1 -8  -22 23 o 8.9270  1.4448 0.0000  0.0000  ?       ?       0.8441  0.2580  ?       ?      8.9270  1.4448 ?              ?         
1 1 1 -8  -22 24 f 6.6640  1.7470 0.3891  0.3799  -0.4475 0.6178  0.8980  0.4818  4.9204  2.3325 8.4076  2.6016 -3.487203      3.494094  
1 1 1 -8  -22 25 o 8.2850  1.2587 0.7249  0.2086  0.7249  0.2086  ?       ?       8.2850  1.2587 ?       ?      ?              ?         
1 1 1 -8  -22 26 o 4.9307  1.6380 0.2634  0.1888  0.2634  0.1888  ?       ?       4.9307  1.6380 ?       ?      ?              ?         
1 1 1 -8  -22 27 o 3.5767  1.1007 0.0035  0.1492  0.0827  0.1837  -0.1497 0.2555  3.7483  1.5357 3.4050  1.5772 0.3433092      2.201389  
1 1 1 -8  -22 28 o 4.7065  1.5459 0.2418  0.1681  0.2418  0.1681  ?       ?       4.7065  1.5459 ?       ?      ?              ?         
1 1 1 -8  -22 29 o 5.6868  1.0738 0.4181  0.1586  0.6115  0.1862  -0.0917 0.3024  7.5263  1.2372 3.8472  1.7553 3.679027       2.147532  
1 1 1 -8  -21 1  o 8.8691  0.6888 0.7937  0.1214  0.9196  0.1752  0.6775  0.1683  9.5501  0.9171 8.1881  1.0279 1.361948       1.377503  
1 1 1 -8  -21 2  o 28.061  0.8940 7.9940  0.5009  7.9692  0.6877  8.0220  0.7309  28.027  1.2269 28.095  1.3007 -0.6780624E-01 1.788097  
1 1 1 -8  -21 3  o 3.1903  1.3449 0.0000  0.0000  ?       ?       0.0123  0.1468  ?       ?      3.1903  1.3449 ?              ?         
1 1 1 -8  -21 4  o 23.923  0.9343 5.4918  0.3982  5.1475  0.4608  6.5059  0.7908  22.592  1.0199 25.255  1.5657 -2.662491      1.868580  
1 1 1 -8  -21 5  o 29.856  0.9284 9.0131  0.5528  8.7573  0.7496  9.3181  0.8184  29.404  1.2747 30.307  1.3502 -0.9034157     1.856856  
1 1 1 -8  -21 7  o 6.4872  0.8550 0.4166  0.1067  0.2133  0.1386  0.7118  0.1670  4.5707  1.3915 8.4038  0.9937 -3.833025      1.709913  
1 1 1 -8  -21 8  o 6.7126  1.2697 0.0000  0.0000  ?       ?       0.4709  0.1643  ?       ?      6.7126  1.2697 ?              ?         
1 1 1 -8  -21 9  o 13.553  0.8083 1.8464  0.2191  1.8464  0.2191  ?       ?       13.553  0.8083 ?       ?      ?              ?         
1 1 1 -8  -21 10 o 20.984  0.7013 4.4299  0.2935  4.3339  0.3989  4.5432  0.4334  20.742  0.9616 21.227  1.0210 -0.4850769     1.402504  
1 1 1 -8  -21 11 o 18.499  0.6577 3.4437  0.2431  3.6448  0.3478  3.2515  0.3400  19.029  0.9140 17.968  0.9462 1.060146       1.315499  
1 1 1 -8  -21 12 o 19.082  0.9128 3.6654  0.3483  3.6654  0.3483  ?       ?       19.082  0.9128 ?       ?      ?              ?         
1 1 1 -8  -21 13 o 22.137  0.7402 4.9444  0.3275  4.8864  0.4538  5.0075  0.4731  22.005  1.0311 22.270  1.0622 -0.2648296     1.480345  
1 1 1 -8  -21 14 o 7.5179  1.0434 0.5710  0.1569  0.5710  0.1569  ?       ?       7.5179  1.0434 ?       ?      ?              ?         
1 1 1 -8  -21 15 o 4.9149  0.8886 0.1801  0.1505  0.5285  0.1729  -0.9068 0.3054  7.2196  1.1974 2.6102  1.3134 4.609410       1.777289  
1 1 1 -8  -21 16 o 6.5500  1.1332 0.4000  0.1302  0.3434  0.1484  0.5892  0.2712  5.6967  1.3259 7.4033  1.8381 -1.706575      2.266361  
1 1 1 -8  -21 17 o 22.243  0.8969 4.9062  0.3758  5.4506  0.6670  4.6530  0.4548  23.060  1.4462 21.427  1.0613 1.632853       1.793791  
1 1 1 -8  -21 18 o 17.243  0.7060 2.9930  0.2421  2.8317  0.3227  3.2009  0.3663  16.722  0.9648 17.763  1.0310 -1.041073      1.412005  
1 1 1 -8  -21 19 o 12.163  0.7447 1.4692  0.1763  2.0309  0.2708  1.0562  0.2323  14.151  0.9569 10.175  1.1413 3.975760       1.489407  
1 1 1 -8  -21 20 o 11.272  1.2029 1.5768  0.2004  1.7567  0.2288  0.9835  0.4155  13.174  0.8684 9.3699  2.2435 3.804005       2.405713  
1 1 1 -8  -21 21 o 6.9781  1.6384 0.0000  0.0000  ?       ?       0.5289  0.2250  ?       ?      6.9781  1.6384 ?              ?         
1 1 1 -8  -21 22 o 6.7897  0.9608 0.3489  0.1271  0.1248  0.1478  0.9837  0.2488  3.8518  1.4345 9.7277  1.2787 -5.875927      1.921676  
1 1 1 -8  -21 23 o 4.6078  0.9794 0.2216  0.1240  0.3908  0.1500  -0.1432 0.2203  6.0079  1.2860 3.2076  1.4777 2.800225       1.958887  
1 1 1 -8  -21 24 o 11.074  0.8333 1.3253  0.1753  1.6903  0.2401  0.9082  0.2566  12.852  0.9339 9.2960  1.3804 3.556151       1.666660  
1 1 1 -8  -21 25 o 6.0872  1.8570 0.0000  0.0000  ?       ?       0.4205  0.2467  ?       ?      6.0872  1.8570 ?              ?         
1 1 1 -8  -21 27 o 12.247  1.7974 1.8861  0.4210  1.9887  0.6542  1.8137  0.5499  12.340  2.7239 12.155  2.3459 0.1849890      3.594817  
1 1 1 -8  -21 28 o 5.6631  1.2329 0.3373  0.1474  0.2584  0.1797  0.4990  0.2573  4.8488  1.5983 6.4773  1.8775 -1.628558      2.465714  
1 1 1 -8  -21 29 o 3.4947  1.0604 -0.2355 0.1353  -0.4269 0.1593  0.2595  0.2561  1.9360  0.9680 5.0534  1.8869 -3.117378      2.120752  
1 1 1 -8  -21 30 o 3.3377  1.5631 0.0000  0.0000  ?       ?       -0.1780 0.2610  ?       ?      3.3377  1.5631 ?              ?         
1 1 1 -8  -20 1  f 19.676  1.2326 0.0000  0.0000  ?       ?       3.9186  0.4850  ?       ?      19.676  1.2326 ?              ?         
1 1 1 -8  -20 2  o 8.2571  0.9068 0.6980  0.1351  0.3196  0.1777  1.2158  0.2079  5.5247  1.5474 10.990  0.9459 -5.464806      1.813653  
1 1 1 -8  -20 3  o 24.319  1.0619 6.0045  0.5164  5.9275  0.7230  6.0848  0.7379  24.161  1.4961 24.477  1.5073 -0.3157520     2.123768  
1 1 1 -8  -20 4  o 13.756  1.0622 1.9064  0.2922  1.9064  0.2922  ?       ?       13.756  1.0622 ?       ?      ?              ?         
1 1 1 -8  -20 5  o 4.8159  1.1121 0.1972  0.1245  0.3447  0.2029  0.1080  0.1577  5.7561  1.6669 3.8758  1.4725 1.880298       2.224122  
1 1 1 -8  -20 6  o 17.393  0.8401 3.0316  0.2911  2.7318  0.3940  3.3925  0.4322  16.451  1.1974 18.335  1.1786 -1.884565      1.680106  
1 1 1 -8  -20 7  o 19.785  0.9177 3.9572  0.3630  3.8048  0.5105  4.1130  0.5162  19.396  1.3159 20.173  1.2794 -0.7764397     1.835303  
1 1 1 -8  -20 8  o 13.766  0.8278 1.9174  0.2249  1.8774  0.3455  1.9468  0.2962  13.630  1.2673 13.901  1.0653 -0.2707844     1.655517  
1 1 1 -8  -20 9  o 33.958  1.4795 11.798  1.0004  12.529  1.5014  11.214  1.3417  34.872  2.1528 33.045  2.0301 1.826817       2.959019  
1 1 1 -8  -20 10 o 38.587  1.6843 15.441  1.2996  15.224  1.8161  15.668  1.8604  38.317  2.3698 38.857  2.3940 -0.5402222     3.368525  
1 1 1 -8  -20 11 o 13.885  0.9135 0.0000  0.0000  ?       ?       1.9386  0.2537  ?       ?      13.885  0.9135 ?              ?         
1 1 1 -8  -20 12 o 21.117  0.7075 4.4503  0.2974  4.9087  0.4477  4.0885  0.3978  22.080  1.0139 20.155  0.9870 1.925312       1.414968  
1 1 1 -8  -20 13 o 19.357  0.6733 3.7701  0.2606  3.7569  0.3641  3.7841  0.3732  19.323  0.9420 19.390  0.9623 -0.6723976E-01 1.346629  
1 1 1 -8  -20 14 o 11.985  0.6101 1.3956  0.1411  1.2714  0.1747  1.6290  0.2395  11.250  0.7764 12.720  0.9413 -1.470862      1.220242  
1 1 1 -8  -20 16 o 11.210  0.6893 1.2799  0.1515  1.5815  0.2156  0.9857  0.2130  12.538  0.8599 9.8823  1.0775 2.656096       1.378556  
1 1 1 -8  -20 17 o 12.778  0.6366 1.6454  0.1615  1.6469  0.2156  1.6435  0.2437  12.791  0.8427 12.766  0.9544 0.2524185E-01  1.273175  
1 1 1 -8  -20 18 o 21.416  0.7371 4.6341  0.3156  4.5964  0.4390  4.6744  0.4539  21.328  1.0292 21.503  1.0554 -0.1745853     1.474147  
1 1 1 -8  -20 19 o 19.932  0.8528 4.0322  0.3297  4.0111  0.4180  4.0670  0.5366  19.902  1.0501 19.961  1.3441 -0.5887604E-01 1.705631  
1 1 1 -8  -20 20 o 12.689  0.9709 1.6305  0.2464  1.6305  0.2464  ?       ?       12.689  0.9709 ?       ?      ?              ?         
1 1 1 -8  -20 21 f 14.301  1.0149 2.0783  0.2903  2.0783  0.2903  ?       ?       14.301  1.0149 ?       ?      ?              ?         
1 1 1 -8  -20 22 o 8.9258  0.9119 0.8075  0.1628  0.8075  0.1628  ?       ?       8.9258  0.9119 ?       ?      ?              ?         
1 1 1 -8  -20 23 o 16.819  0.7262 2.7966  0.2402  3.4546  0.3842  2.3743  0.3078  18.384  1.0448 15.252  1.0089 3.131987       1.452387  
1 1 1 -8  -20 24 o 4.1331  0.9833 0.1342  0.1225  0.3085  0.1508  -0.2027 0.2097  5.3233  1.3986 2.9430  1.3824 2.380276       1.966561  
1 1 1 -8  -20 25 o 12.353  0.8439 1.5131  0.1963  2.4177  0.3127  0.9244  0.2522  15.327  1.0201 9.3796  1.3447 5.947087       1.687808  
1 1 1 -8  -20 26 o 9.1848  0.9284 0.9538  0.1522  1.0899  0.1919  0.7225  0.2500  10.302  0.9312 8.0679  1.6065 2.233867       1.856851  
1 1 1 -8  -20 27 o 7.3385  1.7621 0.0000  0.0000  ?       ?       0.6157  0.2557  ?       ?      7.3385  1.7621 ?              ?         
1 1 1 -8  -20 28 o 5.3159  0.9417 0.2924  0.1481  0.6115  0.1835  -0.3033 0.2507  7.6135  1.2049 3.0183  1.4476 4.595144       1.883467  
1 1 1 -8  -20 29 o 9.1553  2.1225 1.1543  0.4463  1.7176  0.7278  0.8149  0.5649  10.632  3.1791 7.6786  2.8131 2.953386       4.245022  
1 1 1 -8  -20 30 o 4.1942  1.2026 0.1172  0.1483  0.0950  0.1795  0.1650  0.2634  3.7905  1.5306 4.5980  1.8553 -0.8074625     2.405202  
1 1 1 -8  -20 31 o 4.8714  1.6356 0.2679  0.1882  0.2679  0.1882  ?       ?       4.8714  1.6356 ?       ?      ?              ?         
1 1 1 -8  -19 1  o 6.2484  0.9089 0.4425  0.1100  0.2287  0.1710  0.5937  0.1438  4.8135  1.5584 7.6832  0.9357 -2.869677      1.817709  
1 1 1 -8  -19 2  o 19.083  0.8947 3.6589  0.3415  3.6589  0.3415  ?       ?       19.083  0.8947 ?       ?      ?              ?         
1 1 1 -8  -19 3  f 23.090  0.7506 5.3013  0.3417  5.0171  0.4424  5.7218  0.5381  22.341  0.9900 23.840  1.1285 -1.498966      1.501243  
1 1 1 -8  -19 4  o 17.353  0.6257 2.9729  0.2138  2.7563  0.2754  3.3017  0.3393  16.574  0.8310 18.131  0.9357 -1.557545      1.251386  
1 1 1 -8  -19 5  o 11.912  0.5965 1.3650  0.1383  1.9201  0.2198  1.0016  0.1778  13.836  0.7944 9.9891  0.8902 3.846720       1.193082  
1 1 1 -8  -19 6  o 11.741  0.5689 1.3852  0.1326  1.6072  0.1902  1.1753  0.1850  12.660  0.7513 10.822  0.8546 1.838375       1.137857  
1 1 1 -8  -19 7  o 15.034  0.6037 2.2582  0.1805  2.6171  0.2641  1.9437  0.2472  16.152  0.8176 13.915  0.8883 2.236382       1.207321  
1 1 1 -8  -19 8  o 44.535  1.3423 20.165  1.1950  19.829  1.6592  20.527  1.7226  44.158  1.8787 44.913  1.9176 -0.7553787     2.684588  
1 1 1 -8  -19 9  o 30.337  0.9297 9.2486  0.5623  8.9150  0.7602  9.6516  0.8355  29.742  1.2781 30.932  1.3506 -1.190378      1.859474  
1 1 1 -8  -19 10 o 21.941  0.9951 4.8370  0.4367  4.8370  0.4367  ?       ?       21.941  0.9951 ?       ?      ?              ?         
1 1 1 -8  -19 12 o 12.645  0.8070 1.6044  0.2041  1.6044  0.2041  ?       ?       12.645  0.8070 ?       ?      ?              ?         
1 1 1 -8  -19 13 o 18.715  0.6560 3.5074  0.2451  3.7981  0.3583  3.2518  0.3360  19.441  0.9215 17.988  0.9338 1.453480       1.311928  
1 1 1 -8  -19 14 o 4.0629  1.2788 -0.1238 0.2135  -0.2573 0.3153  -0.0108 0.2900  3.7887  1.7539 4.3370  1.8616 -0.5482574     2.557660  
1 1 1 -8  -19 15 o 19.036  1.0249 3.4981  0.3757  4.3316  0.6457  3.0714  0.4620  20.647  1.5636 17.425  1.3256 3.222088       2.049867  
1 1 1 -8  -19 16 o 19.051  1.0624 3.6939  0.4037  3.5257  0.5843  3.8476  0.5584  18.622  1.5687 19.480  1.4332 -0.8579769     2.124843  
1 1 1 -8  -19 17 o 11.303  0.6620 1.3095  0.1465  1.4338  0.1945  1.1466  0.2227  11.943  0.8141 10.663  1.0441 1.280603       1.323943  
1 1 1 -8  -19 18 o 3.6752  1.3763 0.1032  0.1364  0.1032  0.1364  ?       ?       3.6752  1.3763 ?       ?      ?              ?         
1 1 1 -8  -19 19 o 9.5931  0.7022 0.8265  0.1271  0.5904  0.1534  1.3430  0.2269  7.6486  1.0028 11.538  0.9831 -3.889113      1.404348  
1 1 1 -8  -19 20 o 5.3054  0.9912 0.3746  0.1338  0.5124  0.1410  -0.8616 0.4225  7.1237  0.9900 3.4870  1.7175 3.636649       1.982400  
1 1 1 -8  -19 21 o 6.8794  1.0721 0.4798  0.1475  0.4798  0.1475  ?       ?       6.8794  1.0721 ?       ?      ?              ?         
1 1 1 -8  -19 23 o 4.4716  0.8641 0.1660  0.1213  0.4297  0.1463  -0.4164 0.2173  6.3852  1.1897 2.5579  1.2536 3.827297       1.728262  
1 1 1 -8  -19 24 o 9.1558  0.9177 0.8512  0.1681  0.8512  0.1681  ?       ?       9.1558  0.9177 ?       ?      ?              ?         
1 1 1 -8  -19 25 f 17.171  1.0561 0.0000  0.0000  ?       ?       3.0324  0.3627  ?       ?      17.171  1.0561 ?              ?         
1 1 1 -8  -19 26 o 4.4241  1.7436 0.0000  0.0000  ?       ?       0.1450  0.2266  ?       ?      4.4241  1.7436 ?              ?         
1 1 1 -8  -19 27 o 11.724  0.9286 1.4112  0.2177  1.4112  0.2177  ?       ?       11.724  0.9286 ?       ?      ?              ?         
1 1 1 -8  -19 28 o 7.8422  1.0729 0.8189  0.1555  1.0888  0.1921  0.3048  0.2650  10.284  0.9338 5.4007  1.9319 4.883045       2.145710  
1 1 1 -8  -19 29 o 8.9285  0.8810 0.7675  0.1436  0.6682  0.1675  1.0437  0.2793  8.0099  1.0454 9.8471  1.4184 -1.837133      1.762079  
1 1 1 -8  -19 30 o 9.1172  0.9346 0.5190  0.1564  0.0413  0.1760  2.3137  0.3411  3.4748  1.4692 14.759  1.1556 -11.28466      1.869214  
1 1 1 -8  -19 31 o 4.7502  2.2978 0.0000  0.0000  ?       ?       -0.5468 0.6697  ?       ?      4.7502  2.2978 ?              ?         
1 1 1 -8  -19 32 o 7.8547  1.1085 0.7706  0.1630  0.9357  0.2066  0.4986  0.2652  9.3699  1.1022 6.3395  1.9237 3.030361       2.217096  
1 1 1 -8  -18 1  o 26.403  1.1520 7.0149  0.6083  7.0149  0.6083  ?       ?       26.403  1.1520 ?       ?      ?              ?         
1 1 1 -8  -18 2  o 24.727  0.7820 6.0792  0.3825  5.7219  0.4991  6.5876  0.5953  23.863  1.0457 25.590  1.1632 -1.727167      1.564089  
1 1 1 -8  -18 3  o 10.014  0.6182 1.0204  0.1212  1.0907  0.1596  0.9246  0.1864  10.431  0.7649 9.5971  0.9714 0.8339548      1.236370  
1 1 1 -8  -18 4  o 20.095  0.6641 4.0270  0.2645  3.8797  0.3484  4.2273  0.4063  19.667  0.8857 20.522  0.9898 -0.8545074     1.328210  
1 1 1 -8  -18 5  o 27.924  0.8627 7.7971  0.4803  8.3892  0.7148  7.3098  0.6485  28.883  1.2374 26.965  1.2024 1.917839       1.725412  
1 1 1 -8  -18 7  o 10.444  0.5902 1.0968  0.1227  1.2189  0.1736  0.9748  0.1735  11.028  0.7869 9.8598  0.8799 1.168609       1.180409  
1 1 1 -8  -18 8  o 27.111  0.8326 7.3453  0.4494  6.9890  0.6019  7.7939  0.6755  26.376  1.1409 27.845  1.2129 -1.469208      1.665151  
1 1 1 -8  -18 9  o 14.600  0.5871 2.1226  0.1698  2.0383  0.2235  2.2379  0.2613  14.261  0.7834 14.939  0.8746 -0.6777840     1.174219  
1 1 1 -8  -18 10 o 29.260  0.8950 8.5883  0.5228  8.9975  0.7685  8.2358  0.7132  29.905  1.2849 28.616  1.2461 1.288612       1.789964  
1 1 1 -8  -18 11 o 45.795  1.3759 21.190  1.2560  22.341  1.8698  20.243  1.6956  46.908  1.9931 44.682  1.8973 2.225185       2.751772  
1 1 1 -8  -18 12 f 13.000  0.7760 1.6943  0.2018  1.6943  0.2018  ?       ?       13.000  0.7760 ?       ?      ?              ?         
1 1 1 -8  -18 13 o 11.801  0.9057 0.0000  0.0000  ?       ?       1.3978  0.2138  ?       ?      11.801  0.9057 ?              ?         
1 1 1 -8  -18 14 o 20.199  0.6813 4.0946  0.2751  4.2497  0.3954  3.9491  0.3830  20.570  0.9611 19.828  0.9659 0.7413177      1.362590  
1 1 1 -8  -18 15 o 24.055  0.7730 5.7977  0.3708  5.5408  0.5017  6.1071  0.5505  23.473  1.0686 24.637  1.1173 -1.164164      1.546063  
1 1 1 -8  -18 16 o 27.426  0.8606 7.5608  0.4710  7.9390  0.6952  7.2400  0.6403  28.054  1.2391 26.798  1.1947 1.255178       1.721271  
1 1 1 -8  -18 17 o 18.044  0.6924 3.2798  0.2496  3.4230  0.3507  3.1326  0.3554  18.447  0.9505 17.641  1.0072 0.8061390      1.384885  
1 1 1 -8  -18 18 o 9.3873  0.7012 0.8942  0.1302  0.9463  0.1750  0.8295  0.1949  9.7016  0.9017 9.0729  1.0742 0.6287470      1.402487  
1 1 1 -8  -18 19 o 10.561  1.5734 1.2554  0.3318  0.6494  0.4900  1.7685  0.4508  7.9740  2.6389 13.148  1.7144 -5.174226      3.146901  
1 1 1 -8  -18 20 o 14.636  0.9496 1.9336  0.2113  1.8183  0.2299  2.5624  0.5368  13.445  0.8549 15.826  1.6960 -2.381392      1.899293  
1 1 1 -8  -18 21 o 20.219  0.7194 4.1249  0.2908  3.9836  0.4037  4.2773  0.4192  19.860  1.0163 20.579  1.0184 -0.7187710     1.438771  
1 1 1 -8  -18 22 o 2.8632  1.1948 0.0177  0.1140  0.0177  0.1140  ?       ?       2.8632  1.1948 ?       ?      ?              ?         
1 1 1 -8  -18 23 o 6.8320  0.8928 0.5007  0.1139  0.5425  0.1442  0.4311  0.1860  7.3167  0.9852 6.3473  1.4893 0.9693627      1.785652  
1 1 1 -8  -18 24 o 10.269  1.1193 0.0000  0.0000  ?       ?       1.0758  0.2299  ?       ?      10.269  1.1193 ?              ?         
1 1 1 -8  -18 25 o 12.957  1.1662 0.0000  0.0000  ?       ?       1.7193  0.3022  ?       ?      12.957  1.1662 ?              ?         
1 1 1 -8  -18 26 o 13.766  0.7718 1.9577  0.2094  1.9863  0.2754  1.9185  0.3226  13.921  0.9890 13.610  1.1853 0.3115215      1.543691  
1 1 1 -8  -18 27 o 11.273  0.8654 1.2978  0.1951  1.2978  0.1951  ?       ?       11.273  0.8654 ?       ?      ?              ?         
1 1 1 -8  -18 29 o 9.9859  0.9800 1.0304  0.1957  1.0304  0.1957  ?       ?       9.9859  0.9800 ?       ?      ?              ?         
1 1 1 -8  -18 30 o 3.3200  1.5324 0.0000  0.0000  ?       ?       -0.1431 0.2384  ?       ?      3.3200  1.5324 ?              ?         
1 1 1 -8  -18 31 o 10.905  1.2426 0.0000  0.0000  ?       ?       1.2758  0.2710  ?       ?      10.905  1.2426 ?              ?         
1 1 1 -8  -18 32 o 2.3120  1.1661 0.0000  0.0000  ?       ?       -0.7397 0.2526  ?       ?      2.3120  1.1661 ?              ?         
1 1 1 -8  -17 1  o 19.584  1.0113 3.8397  0.3868  3.7628  0.4941  3.9613  0.6218  19.345  1.2770 19.822  1.5685 -0.4762993     2.022562  
1 1 1 -8  -17 2  o 8.2737  1.1603 0.4137  0.1523  0.2624  0.1644  1.3288  0.4044  5.0744  1.5098 11.473  1.7622 -6.398464      2.320560  
1 1 1 -8  -17 3  o 16.427  0.9320 2.5631  0.2781  2.3768  0.3252  3.0698  0.5364  15.392  1.0564 17.461  1.5358 -2.069382      1.864086  
1 1 1 -8  -17 4  f 16.734  0.8732 2.4627  0.2603  2.1049  0.2977  3.6225  0.5360  14.487  1.0275 18.980  1.4121 -4.493142      1.746335  
1 1 1 -8  -17 5  f 17.339  0.8972 3.0371  0.3089  3.2037  0.4199  2.8407  0.4560  17.866  1.1752 16.813  1.3561 1.053053       1.794491  
1 1 1 -8  -17 6  o 41.157  1.7524 17.213  1.4424  17.217  2.0315  17.209  2.0484  41.165  2.4675 41.149  2.4890 0.1532364E-01  3.504829  
1 1 1 -8  -17 7  o 20.334  0.6696 4.1313  0.2717  3.9633  0.3693  4.3294  0.4011  19.886  0.9285 20.782  0.9651 -0.8963184     1.339188  
1 1 1 -8  -17 8  o 24.383  0.7622 5.9473  0.3711  6.2419  0.5444  5.6916  0.5072  24.945  1.0912 23.822  1.0646 1.123091       1.524497  
1 1 1 -8  -17 10 o 51.460  1.5378 26.815  1.5821  27.260  2.2737  26.398  2.2029  51.868  2.1918 51.052  2.1575 0.8162651      3.075501  
1 1 1 -8  -17 11 o 17.502  0.6223 3.0535  0.2166  2.9259  0.2887  3.2178  0.3276  17.088  0.8446 17.917  0.9141 -0.8289375     1.244583  
1 1 1 -8  -17 13 f 7.4369  1.1819 0.0000  0.0000  ?       ?       0.5556  0.1758  ?       ?      7.4369  1.1819 ?              ?         
1 1 1 -8  -17 14 o 18.276  0.6631 3.3305  0.2416  3.6967  0.3573  3.0219  0.3280  19.197  0.9305 17.356  0.9450 1.841171       1.326242  
1 1 1 -8  -17 15 o 24.351  0.7836 5.9410  0.3805  5.7398  0.5155  6.1818  0.5640  23.902  1.0784 24.799  1.1372 -0.8968296     1.567234  
1 1 1 -8  -17 16 o 31.391  0.9705 9.9240  0.6086  10.247  0.8862  9.6362  0.8373  31.869  1.3904 30.912  1.3543 0.9566727      1.940941  
1 1 1 -8  -17 17 o 18.908  0.6779 3.5894  0.2562  3.7646  0.3660  3.4212  0.3588  19.361  0.9452 18.454  0.9720 0.9064903      1.355790  
1 1 1 -8  -17 18 o 24.404  0.7956 5.9318  0.3852  6.5103  0.5922  5.5077  0.5071  25.417  1.1650 23.390  1.0839 2.026794       1.591278  
1 1 1 -8  -17 19 o 11.081  0.8037 1.2331  0.1781  1.2331  0.1781  ?       ?       11.081  0.8037 ?       ?      ?              ?         
1 1 1 -8  -17 20 o 21.180  1.0102 4.6890  0.3982  4.9686  0.4904  4.1477  0.6823  22.196  1.1046 20.165  1.6918 2.031078       2.020492  
1 1 1 -8  -17 21 o 14.096  0.8676 1.9988  0.2446  1.9988  0.2446  ?       ?       14.096  0.8676 ?       ?      ?              ?         
1 1 1 -8  -17 22 o 18.217  1.2530 3.4085  0.4556  3.5281  0.6696  3.3054  0.6218  18.503  1.8093 17.931  1.7338 0.5717163      2.505933  
1 1 1 -8  -17 23 o 7.1621  0.8931 0.5258  0.1146  0.5179  0.1369  0.5444  0.2094  7.1618  0.9560 7.1625  1.5088 -0.6718636E-03 1.786199  
1 1 1 -8  -17 24 o 12.822  0.7474 1.5520  0.1837  2.3798  0.3054  1.0827  0.2299  15.324  0.9964 10.319  1.1142 5.005221       1.494720  
1 1 1 -8  -17 25 o 9.9411  0.9356 1.0022  0.1860  1.0022  0.1860  ?       ?       9.9411  0.9356 ?       ?      ?              ?         
1 1 1 -8  -17 26 o 8.9905  1.2189 0.0000  0.0000  ?       ?       0.8299  0.2192  ?       ?      8.9905  1.2189 ?              ?         
1 1 1 -8  -17 27 o 9.5943  0.8329 1.0035  0.1503  1.1717  0.1947  0.7547  0.2367  10.711  0.9087 8.4774  1.3961 2.233832       1.665788  
1 1 1 -8  -17 28 o 3.8626  0.9260 0.0311  0.1278  0.3134  0.1557  -0.5530 0.2240  5.3564  1.4273 2.3688  1.1802 2.987636       1.852005  
1 1 1 -8  -17 30 o 5.5903  1.3684 0.3461  0.1520  0.3461  0.1520  ?       ?       5.5903  1.3684 ?       ?      ?              ?         
1 1 1 -8  -17 31 o 7.6447  1.5988 0.0000  0.0000  ?       ?       0.6621  0.2365  ?       ?      7.6447  1.5988 ?              ?         
1 1 1 -8  -17 32 o 5.9026  1.4710 0.3933  0.1732  0.3933  0.1732  ?       ?       5.9026  1.4710 ?       ?      ?              ?         
1 1 1 -8  -17 33 o 4.6344  1.5424 0.2390  0.1674  0.2390  0.1674  ?       ?       4.6344  1.5424 ?       ?      ?              ?         
1 1 1 -8  -16 1  o 48.374  1.4499 23.634  1.4025  24.044  2.0039  23.241  1.9637  48.784  2.0538 47.965  2.0471 0.8197670      2.899737  
1 1 1 -8  -16 2  o 33.208  1.4045 11.075  0.9328  11.075  0.9328  ?       ?       33.208  1.4045 ?       ?      ?              ?         
1 1 1 -8  -16 3  o 40.571  1.2130 16.549  0.9839  16.856  1.4136  16.260  1.3703  40.935  1.7266 40.207  1.7040 0.7274742      2.425909  
1 1 1 -8  -16 4  o 53.021  1.5766 28.375  1.6718  28.485  2.3711  28.266  2.3576  53.123  2.2317 52.919  2.2276 0.2036896      3.153208  
1 1 1 -8  -16 5  o 10.568  0.5743 1.0275  0.1160  0.8162  0.1412  1.4677  0.2038  9.0296  0.7818 12.107  0.8415 -3.077348      1.148580  
1 1 1 -8  -16 6  o 37.264  1.1183 13.902  0.8313  13.330  1.1280  14.581  1.2299  36.432  1.5481 38.097  1.6141 -1.665188      2.236530  
1 1 1 -8  -16 7  o 52.013  1.5493 27.148  1.6053  25.832  2.1573  28.781  2.4030  50.620  2.1309 53.407  2.2497 -2.786980      3.098699  
1 1 1 -8  -16 8  o 52.502  1.5678 27.807  1.6462  27.979  2.3447  27.639  2.3117  52.661  2.2262 52.343  2.2082 0.3175545      3.135660  
1 1 1 -8  -16 9  o 44.539  1.3292 19.963  1.1839  19.792  1.6570  20.142  1.6920  44.346  1.8683 44.733  1.8913 -0.3866386     2.658473  
1 1 1 -8  -16 10 o 9.2308  1.0379 0.0000  0.0000  ?       ?       0.8538  0.1916  ?       ?      9.2308  1.0379 ?              ?         
1 1 1 -8  -16 11 o 22.083  0.9746 4.7924  0.4226  4.3929  0.5397  5.4256  0.6794  20.924  1.2896 23.242  1.4615 -2.318493      1.949132  
1 1 1 -8  -16 12 o 44.931  1.9036 20.517  1.7106  20.549  2.4195  20.484  2.4187  44.966  2.6904 44.895  2.6938 0.7157516E-01  3.807192  
1 1 1 -8  -16 13 o 19.051  0.8615 3.6205  0.3258  3.4700  0.4315  3.8201  0.4970  18.596  1.1601 19.505  1.2740 -0.9089394     1.723005  
1 1 1 -8  -16 14 o 20.756  0.6933 4.2856  0.2864  4.6659  0.4317  3.9865  0.3828  21.571  1.0006 19.941  0.9599 1.630110       1.386615  
1 1 1 -8  -16 15 o 14.747  0.6037 2.1638  0.1767  2.0590  0.2338  2.3034  0.2699  14.335  0.8156 15.159  0.8902 -0.8242941     1.207308  
1 1 1 -8  -16 16 o 17.207  0.6486 2.8293  0.2174  2.3709  0.2722  3.6355  0.3610  15.377  0.8852 19.037  0.9482 -3.660531      1.297210  
1 1 1 -8  -16 18 o 14.967  0.6185 2.2255  0.1842  2.5328  0.2765  1.9803  0.2470  15.887  0.8703 14.047  0.8790 1.839694       1.236967  
1 1 1 -8  -16 19 o 13.642  0.8421 1.8677  0.2298  1.8677  0.2298  ?       ?       13.642  0.8421 ?       ?      ?              ?         
1 1 1 -8  -16 20 o 12.458  1.2152 1.7645  0.2110  1.8504  0.2330  1.3723  0.4977  13.571  0.8584 11.344  2.2739 2.226975       2.430485  
1 1 1 -8  -16 21 o 7.9977  1.1299 0.0000  0.0000  ?       ?       0.6451  0.1807  ?       ?      7.9977  1.1299 ?              ?         
1 1 1 -8  -16 22 o 4.0699  1.4971 0.0000  0.0000  ?       ?       0.1350  0.1601  ?       ?      4.0699  1.4971 ?              ?         
1 1 1 -8  -16 23 o 17.877  0.7011 3.1931  0.2495  3.6102  0.3747  2.8609  0.3343  18.916  0.9904 16.839  0.9928 2.077244       1.402285  
1 1 1 -8  -16 24 o 12.564  1.7164 1.7588  0.4089  1.4675  0.6479  1.9516  0.5271  11.423  2.8438 13.705  1.9229 -2.282762      3.432894  
1 1 1 -8  -16 25 o 12.250  1.0461 0.6172  0.1396  0.4866  0.1430  3.2288  0.6395  6.9254  1.0326 17.574  1.8195 -10.64882      2.092133  
1 1 1 -8  -16 26 o 3.9561  0.9059 0.1272  0.1059  0.2825  0.1294  -0.1871 0.1841  5.1483  1.2643 2.7639  1.2977 2.384372       1.811767  
1 1 1 -8  -16 28 o 2.6276  0.8781 -0.2423 0.1165  -0.3574 0.1461  -0.0419 0.1928  1.9339  0.9621 3.3213  1.4693 -1.387351      1.756224  
1 1 1 -8  -16 29 o 9.9070  0.8920 1.0890  0.1594  1.4671  0.2201  0.6721  0.2311  11.975  0.9191 7.8387  1.5289 4.136528       1.783922  
1 1 1 -8  -16 30 o 7.8623  1.0121 0.7552  0.1427  0.9528  0.1802  0.4237  0.2334  9.6208  0.9367 6.1037  1.7944 3.517105       2.024179  
1 1 1 -8  -16 31 o 6.1540  1.8303 0.2846  0.2224  0.4775  0.8996  0.2720  0.2295  7.2242  3.1876 5.0839  1.7998 2.140332       3.660565  
1 1 1 -8  -16 32 o 3.2285  1.3858 0.0168  0.1607  0.0168  0.1607  ?       ?       3.2285  1.3858 ?       ?      ?              ?         
1 1 1 -8  -15 1  o 37.384  1.5767 14.083  1.1782  13.796  1.6337  14.393  1.7007  36.991  2.2083 37.777  2.2510 -0.7858887     3.153331  
1 1 1 -8  -15 2  o 5.9006  1.0658 0.3691  0.1298  0.2415  0.1916  0.4775  0.1765  5.0183  1.6503 6.7828  1.3492 -1.764540      2.131567  
1 1 1 -8  -15 3  o 60.080  1.7898 36.303  2.1456  37.881  3.1662  34.963  2.9178  61.274  2.5837 58.887  2.4774 2.386131       3.579525  
1 1 1 -8  -15 4  o 43.705  1.2992 19.181  1.1356  19.115  1.6002  19.248  1.6119  43.630  1.8338 43.781  1.8409 -0.1506844     2.598388  
1 1 1 -8  -15 5  o 51.514  1.5296 26.672  1.5754  27.126  2.2636  26.247  2.1939  51.936  2.1792 51.092  2.1470 0.8444672      3.059165  
1 1 1 -8  -15 6  o 49.622  1.4764 24.673  1.4615  23.767  1.9830  25.750  2.1622  48.634  2.0387 50.610  2.1361 -1.976032      2.952851  
1 1 1 -8  -15 7  o 97.371  2.9145 96.648  5.6744  95.391  7.9176  97.976  8.1364  96.734  4.0924 98.009  4.1509 -1.274796      5.829048  
1 1 1 -8  -15 8  o 49.690  1.4754 24.796  1.4653  24.251  2.0278  25.391  2.1198  49.122  2.0641 50.258  2.1089 -1.136486      2.950891  
1 1 1 -8  -15 9  o 48.514  1.4403 23.640  1.3968  23.192  1.9390  24.124  2.0139  48.038  2.0182 48.989  2.0555 -0.9512978     2.880638  
1 1 1 -8  -15 10 o 36.327  1.0882 13.237  0.7906  13.191  1.1143  13.284  1.1218  36.264  1.5364 36.390  1.5414 -0.1262817     2.176308  
1 1 1 -8  -15 11 o 45.638  1.3626 20.923  1.2428  21.387  1.8004  20.501  1.7177  46.117  1.9520 45.159  1.9019 0.9581070      2.725283  
1 1 1 -8  -15 12 o 14.871  0.6300 2.1735  0.1855  2.5330  0.2875  1.9169  0.2429  15.905  0.9038 13.836  0.8778 2.068385       1.259921  
1 1 1 -8  -15 13 o 5.8225  1.4388 0.0000  0.0000  ?       ?       0.3539  0.1668  ?       ?      5.8225  1.4388 ?              ?         
1 1 1 -8  -15 14 o 42.395  1.2710 18.088  1.0776  18.204  1.5343  17.976  1.5139  42.528  1.8039 42.262  1.7911 0.2662811      2.542045  
1 1 1 -8  -15 15 o 31.654  1.3447 9.9010  0.8385  11.271  1.3328  9.0037  1.0787  33.416  1.9943 29.892  1.8043 3.523993       2.689360  
1 1 1 -8  -15 16 o 29.738  1.2641 8.9109  0.7513  9.1812  1.0884  8.6649  1.0383  30.166  1.8039 29.310  1.7713 0.8558922      2.528139  
1 1 1 -8  -15 17 o 17.924  0.6587 3.2096  0.2356  3.4059  0.3471  3.0419  0.3209  18.430  0.9417 17.418  0.9211 1.011465       1.317321  
1 1 1 -8  -15 18 o 27.958  0.8961 7.8591  0.5010  7.6465  0.7008  8.0813  0.7164  27.571  1.2709 28.345  1.2637 -0.7740383     1.792232  
1 1 1 -8  -15 19 o 18.698  0.6752 3.4926  0.2518  3.2715  0.3413  3.7567  0.3731  18.052  0.9453 19.343  0.9644 -1.290932      1.350434  
1 1 1 -8  -15 20 o 14.552  0.7027 1.9402  0.1896  1.6674  0.2233  2.6446  0.3589  12.889  0.8663 16.214  1.1066 -3.325088      1.405354  
1 1 1 -8  -15 21 o 8.5161  0.6851 0.7498  0.1127  0.9511  0.1571  0.5368  0.1616  9.7331  0.8073 7.2991  1.1072 2.434021       1.370270  
1 1 1 -8  -15 22 o 19.835  1.0095 0.0000  0.0000  ?       ?       3.9611  0.4005  ?       ?      19.835  1.0095 ?              ?         
1 1 1 -8  -15 23 o 11.365  0.8287 1.2986  0.1883  1.2986  0.1883  ?       ?       11.365  0.8287 ?       ?      ?              ?         
1 1 1 -8  -15 24 o 5.2631  0.9982 0.2789  0.1037  0.2438  0.1284  0.3447  0.1757  4.8180  1.3017 5.7081  1.5138 -0.8900738     1.996451  
1 1 1 -8  -15 25 o 11.696  0.6892 1.3747  0.1592  1.6967  0.2346  1.0998  0.2168  12.967  0.9047 10.425  1.0399 2.542023       1.378361  
1 1 1 -8  -15 26 o 7.0706  1.9051 0.0804  0.4224  1.0214  0.6796  -0.5117 0.5391  9.4595  3.1080 4.6817  2.2042 4.777796       3.810281  
1 1 1 -8  -15 27 f 10.944  2.8405 0.0000  0.0000  ?       ?       1.4022  0.6270  ?       ?      10.944  2.8405 ?              ?         
1 1 1 -8  -15 28 f 7.4769  1.3925 0.0000  0.0000  ?       ?       0.6007  0.2005  ?       ?      7.4769  1.3925 ?              ?         
1 1 1 -8  -15 29 o 12.247  0.7275 1.5208  0.1754  1.9531  0.2655  1.1865  0.2335  13.788  0.9629 10.706  1.0907 3.081614       1.454916  
1 1 1 -8  -15 30 o 6.3111  1.0695 0.4508  0.1302  0.4802  0.1627  0.3984  0.2171  6.6683  1.2660 5.9539  1.7242 0.7143884      2.139063  
1 1 1 -8  -15 31 o 8.2368  0.9451 0.6808  0.1475  0.5418  0.1823  0.9447  0.2511  7.0429  1.3421 9.4306  1.3311 -2.387739      1.890295  
1 1 1 -8  -15 32 o 6.4600  1.0382 0.5135  0.1361  0.6644  0.1709  0.2521  0.2249  7.9752  1.0713 4.9449  1.7786 3.030314       2.076305  
1 1 1 -8  -15 33 o 4.5006  1.7299 0.0000  0.0000  ?       ?       0.1818  0.2198  ?       ?      4.5006  1.7299 ?              ?         
1 1 1 -8  -15 34 o 2.9929  0.9696 -0.0781 0.1206  -0.0896 0.1449  -0.0523 0.2175  2.6000  1.1981 3.3857  1.5249 -0.7857611     1.939285  
1 1 1 -8  -14 1  o 14.201  0.7421 2.0180  0.2108  2.0180  0.2108  ?       ?       14.201  0.7421 ?       ?      ?              ?         
1 1 1 -8  -14 2  f 48.639  1.7755 23.653  1.6163  23.371  1.9605  24.252  2.8560  48.242  2.0320 49.036  2.9121 -0.7938843     3.550977  
1 1 1 -8  -14 3  o 39.361  1.1708 15.528  0.9214  15.313  1.2838  15.756  1.3232  39.082  1.6424 39.640  1.6690 -0.5585518     2.341640  
1 1 1 -8  -14 4  o 76.079  2.2621 58.325  3.4377  60.341  5.0149  56.538  4.7217  77.307  3.2435 74.851  3.1540 2.456169       4.524165  
1 1 1 -8  -14 5  o 32.829  0.9840 10.796  0.6461  10.831  0.9155  10.761  0.9118  32.883  1.3922 32.775  1.3911 0.1073990      1.968027  
1 1 1 -8  -14 6  o 104.104 3.1054 110.202 6.4654  109.643 9.0968  110.772 9.1909  103.842 4.3801 104.366 4.4032 -0.5241547     6.210789  
1 1 1 -8  -14 7  o 68.946  2.4884 48.724  3.3228  51.022  4.2622  45.164  5.3054  71.150  2.9952 66.742  3.9745 4.407471       4.976799  
1 1 1 -8  -14 8  f 67.998  2.8710 46.753  3.8935  49.093  5.7734  44.801  5.2731  69.531  4.1516 66.466  3.9668 3.064911       5.742100  
1 1 1 -8  -14 9  o 54.870  2.3133 30.401  2.5382  30.077  3.5523  30.739  3.6281  54.574  3.2545 55.166  3.2884 -0.5913124     4.626593  
1 1 1 -8  -14 10 o 50.620  2.1381 25.845  2.1642  26.172  3.0997  25.535  3.0230  50.929  3.0431 50.311  3.0043 0.6182518      4.276277  
1 1 1 -8  -14 11 o 89.711  2.6742 81.578  4.7938  83.733  6.9575  79.631  6.6145  90.821  3.8304 88.601  3.7327 2.219170       5.348365  
1 1 1 -8  -14 12 o 28.125  0.8699 7.9232  0.4893  7.9097  0.6900  7.9370  0.6940  28.101  1.2278 28.149  1.2327 -0.4829597E-01 1.739843  
1 1 1 -8  -14 13 o 64.041  1.9048 41.365  2.4390  40.716  3.3980  42.055  3.5029  63.527  2.6745 64.555  2.7131 -1.028419      3.809687  
1 1 1 -8  -14 14 o 7.0159  0.9899 0.4930  0.1389  0.4930  0.1389  ?       ?       7.0159  0.9899 ?       ?      ?              ?         
1 1 1 -8  -14 15 o 75.877  2.2707 58.585  3.4442  59.747  4.9654  57.507  4.7814  76.589  3.2416 75.165  3.1806 1.423813       4.541419  
1 1 1 -8  -14 16 o 13.473  0.8747 0.0000  0.0000  ?       ?       1.8180  0.2357  ?       ?      13.473  0.8747 ?              ?         
1 1 1 -8  -14 17 o 31.859  0.9963 10.184  0.6337  10.452  0.9286  9.9512  0.8669  32.246  1.4399 31.471  1.3773 0.7750587      1.992532  
1 1 1 -8  -14 18 o 21.194  0.9264 4.4799  0.3902  4.2292  0.5181  4.8084  0.5931  20.518  1.2626 21.870  1.3561 -1.352352      1.852880  
1 1 1 -8  -14 19 o 21.951  0.9494 4.8453  0.4167  4.9787  0.5983  4.7197  0.5806  22.243  1.3449 21.658  1.3405 0.5858097      1.898882  
1 1 1 -8  -14 20 o 27.029  1.0155 7.4571  0.5387  7.9053  0.7106  6.8512  0.8261  28.022  1.2680 26.037  1.5865 1.984505       2.030958  
1 1 1 -8  -14 21 o 22.779  0.7704 5.1650  0.3481  5.6280  0.5350  4.8250  0.4585  23.651  1.1311 21.908  1.0464 1.742533       1.540882  
1 1 1 -8  -14 22 o 14.102  0.8917 0.0000  0.0000  ?       ?       1.9984  0.2515  ?       ?      14.102  0.8917 ?              ?         
1 1 1 -8  -14 23 o 22.317  0.7695 5.0139  0.3430  5.1327  0.5008  4.9089  0.4706  22.562  1.1099 22.072  1.0662 0.4903202      1.539022  
1 1 1 -8  -14 24 o 43.127  1.3476 19.118  1.1610  19.510  1.6902  18.768  1.5974  43.522  1.9418 42.732  1.8691 0.7899017      2.695212  
1 1 1 -8  -14 25 o 29.592  0.9683 8.9067  0.5721  9.0636  0.8377  8.7695  0.7831  29.823  1.4045 29.362  1.3335 0.4606266      1.936679  
1 1 1 -8  -14 26 o 14.740  0.9814 0.0000  0.0000  ?       ?       2.1979  0.2893  ?       ?      14.740  0.9814 ?              ?         
1 1 1 -8  -14 27 o 14.983  0.7183 2.2480  0.2135  2.6808  0.3233  1.9133  0.2843  16.248  0.9950 13.717  1.0363 2.530416       1.436627  
1 1 1 -8  -14 28 o 13.507  1.9568 2.2346  0.5595  0.7252  0.7982  3.6927  0.7845  8.4988  3.2905 18.514  2.1187 -10.01545      3.913619  
1 1 1 -8  -14 29 o 8.2026  1.2608 0.0000  0.0000  ?       ?       0.7004  0.2068  ?       ?      8.2026  1.2608 ?              ?         
1 1 1 -8  -14 30 o 12.783  1.0617 0.0000  0.0000  ?       ?       1.6833  0.2714  ?       ?      12.783  1.0617 ?              ?         
1 1 1 -8  -14 31 o 2.8640  1.3418 0.0000  0.0000  ?       ?       -0.1677 0.1929  ?       ?      2.8640  1.3418 ?              ?         
1 1 1 -8  -14 32 o 3.2093  0.9440 -0.0860 0.1318  0.1589  0.1549  -0.7281 0.2509  4.0790  1.4753 2.3396  1.1783 1.739429       1.888083  
1 1 1 -8  -14 33 o 10.265  0.8668 1.1538  0.1730  1.3046  0.2314  0.9625  0.2607  11.140  1.0386 9.3898  1.3881 1.749747       1.733590  
1 1 1 -8  -13 1  o 24.378  0.7587 5.9496  0.3698  5.9962  0.5174  5.9008  0.5287  24.476  1.0569 24.280  1.0887 0.1961174      1.517363  
1 1 1 -8  -13 2  f 109.112 4.5931 120.815 10.023  120.815 10.023  ?       ?       109.112 4.5931 ?       ?      ?              ?         
1 1 1 -8  -13 3  o 47.491  1.4081 22.604  1.3371  22.893  1.9171  22.330  1.8657  47.785  2.0060 47.196  1.9766 0.5897293      2.816149  
1 1 1 -8  -13 4  o 29.629  0.8916 8.7777  0.5279  8.5770  0.7283  8.9997  0.7662  29.273  1.2440 29.985  1.2776 -0.7119122     1.783195  
1 1 1 -8  -13 5  o 70.180  2.0716 49.498  2.9076  49.811  4.1335  49.191  4.0907  70.399  2.9357 69.961  2.9236 0.4380798      4.143174  
1 1 1 -8  -13 6  o 106.892 3.1732 115.600 6.7835  116.137 9.6412  115.073 9.5461  107.135 4.4996 106.650 4.4755 0.4851074      6.346309  
1 1 1 -8  -13 7  o 133.056 3.9779 180.237 10.581  183.329 15.227  177.349 14.714  134.137 5.6760 131.975 5.5746 2.162506       7.955762  
1 1 1 -8  -13 8  o 30.033  0.9109 9.0276  0.5471  8.9603  0.7655  9.0979  0.7821  29.919  1.2793 30.148  1.2972 -0.2284508     1.821889  
1 1 1 -8  -13 9  o 23.737  0.7549 5.5933  0.3560  5.2744  0.4719  6.0145  0.5423  22.958  1.0278 24.515  1.1061 -1.556524      1.509884  
1 1 1 -8  -13 10 o 24.911  0.7913 6.2019  0.3938  6.3877  0.5739  6.0365  0.5413  25.263  1.1359 24.559  1.1021 0.7035828      1.582652  
1 1 1 -8  -13 11 o 47.033  1.3962 22.160  1.3121  22.786  1.9073  21.598  1.8077  47.660  2.0010 46.406  1.9477 1.254585       2.792429  
1 1 1 -8  -13 12 o 34.336  1.4941 11.834  1.0258  11.908  1.4700  11.763  1.4320  34.440  2.1341 34.232  2.0917 0.2079697      2.988250  
1 1 1 -8  -13 13 o 40.854  1.7551 16.441  1.4106  18.693  2.2534  14.990  1.8088  43.093  2.6145 38.614  2.3422 4.478565       3.510192  
1 1 1 -8  -13 14 o 71.446  3.0428 51.572  4.3155  55.975  6.6060  48.294  5.6999  74.029  4.4618 68.863  4.1386 5.165459       6.085671  
1 1 1 -8  -13 15 o 23.650  0.7815 5.5856  0.3690  5.8841  0.5415  5.3268  0.5043  24.238  1.1170 23.063  1.0933 1.175591       1.563056  
1 1 1 -8  -13 16 o 69.509  2.0752 48.957  2.8839  48.104  4.0139  49.868  4.1462  68.890  2.9132 70.127  2.9562 -1.237427      4.150457  
1 1 1 -8  -13 17 o 68.850  2.5617 47.581  3.2329  51.078  5.9855  46.141  3.8414  70.284  4.2581 67.416  2.8490 2.868164       5.123314  
1 1 1 -8  -13 18 o 23.478  0.7740 5.5270  0.3634  5.5614  0.5189  5.4938  0.5091  23.549  1.1018 23.406  1.0875 0.1427765      1.548095  
1 1 1 -8  -13 19 o 33.433  1.0398 11.234  0.6949  10.853  0.9630  11.647  1.0036  32.844  1.4661 34.022  1.4749 -1.177948      2.079624  
1 1 1 -8  -13 20 o 32.520  1.2170 10.736  0.7652  10.902  0.9701  10.464  1.2449  32.896  1.4745 32.143  1.9365 0.7532692      2.433916  
1 1 1 -8  -13 21 o 37.979  1.6209 14.706  1.2284  14.175  1.6717  15.329  1.8112  37.253  2.2436 38.704  2.3398 -1.450851      3.241710  
1 1 1 -8  -13 22 o 15.181  0.6478 2.3134  0.1966  2.3383  0.2832  2.2902  0.2731  15.260  0.9279 15.103  0.9041 0.1563044      1.295529  
1 1 1 -8  -13 23 o 15.187  0.6318 2.3143  0.1918  2.4325  0.2780  2.2070  0.2648  15.556  0.8936 14.818  0.8936 0.7383356      1.263686  
1 1 1 -8  -13 24 f 23.782  1.1597 0.0000  0.0000  ?       ?       5.7098  0.5516  ?       ?      23.782  1.1597 ?              ?         
1 1 1 -8  -13 25 o 34.875  1.1207 12.396  0.7813  11.986  1.0839  12.840  1.1272  34.277  1.5810 35.474  1.5888 -1.196484      2.241434  
1 1 1 -8  -13 26 o 12.281  0.8531 1.5191  0.2095  1.5191  0.2095  ?       ?       12.281  0.8531 ?       ?      ?              ?         
1 1 1 -8  -13 27 o 17.692  1.0950 0.0000  0.0000  ?       ?       3.1806  0.3875  ?       ?      17.692  1.0950 ?              ?         
1 1 1 -8  -13 28 o 3.2204  1.4196 0.0000  0.0000  ?       ?       -0.0419 0.1778  ?       ?      3.2204  1.4196 ?              ?         
1 1 1 -8  -13 29 f 7.6751  2.1591 0.5474  0.5168  0.0991  0.8463  0.8140  0.6526  6.9580  3.0781 8.3922  3.0285 -1.434103      4.318184  
1 1 1 -8  -13 30 o 7.3794  1.5527 0.5909  0.1632  0.5959  0.1687  0.5188  0.6445  7.5821  1.1123 7.1767  2.8994 0.4053645      3.105386  
1 1 1 -8  -13 31 o 12.069  1.0094 1.5034  0.2436  1.5034  0.2436  ?       ?       12.069  1.0094 ?       ?      ?              ?         
1 1 1 -8  -13 32 o 4.9288  1.7763 0.0000  0.0000  ?       ?       0.2457  0.2244  ?       ?      4.9288  1.7763 ?              ?         
1 1 1 -8  -13 33 f 4.7630  1.7997 0.0000  0.0000  ?       ?       0.2160  0.2345  ?       ?      4.7630  1.7997 ?              ?         
1 1 1 -8  -13 34 o 2.1507  1.0678 -0.3936 0.1755  -0.3936 0.1755  ?       ?       2.1507  1.0678 ?       ?      ?              ?         
1 1 1 -8  -13 35 o 2.7929  1.3370 0.0000  0.0000  ?       ?       -0.2363 0.2113  ?       ?      2.7929  1.3370 ?              ?         
1 1 1 -8  -12 1  o 91.640  2.7162 84.579  4.9721  82.330  6.8314  87.111  7.2506  90.359  3.7801 92.921  3.9015 -2.561546      5.432416  
1 1 1 -8  -12 2  o 124.982 3.7276 158.776 9.3163  157.137 13.038  160.485 13.317  124.335 5.2430 125.630 5.3002 -1.295303      7.455230  
1 1 1 -8  -12 3  o 55.392  1.6358 30.545  1.8013  28.771  2.3944  32.858  2.7341  53.559  2.2353 57.224  2.3890 -3.665531      3.271658  
1 1 1 -8  -12 4  o 105.214 3.1243 111.914 6.5720  110.190 9.1486  113.752 9.4470  104.387 4.3821 106.040 4.4545 -1.653915      6.248594  
1 1 1 -8  -12 5  o 36.960  1.1043 13.586  0.8120  12.823  1.0833  14.565  1.2267  35.785  1.5137 38.136  1.6084 -2.350956      2.208645  
1 1 1 -8  -12 6  o 91.059  2.7004 83.561  4.9155  85.205  7.0867  82.037  6.8237  91.914  3.8551 90.203  3.7824 1.710876       5.400771  
1 1 1 -8  -12 7  o 35.473  1.0710 12.596  0.7597  12.340  1.0632  12.863  1.0859  35.105  1.5144 35.841  1.5149 -0.7353783     2.142020  
1 1 1 -8  -12 8  f 27.609  0.8485 7.5414  0.4647  6.9798  0.6118  8.3075  0.7145  26.409  1.1583 28.810  1.2401 -2.400772      1.696944  
1 1 1 -8  -12 9  o 43.893  1.3069 19.305  1.1472  19.363  1.6331  19.249  1.6119  43.958  1.8575 43.829  1.8388 0.1288452      2.613774  
1 1 1 -8  -12 10 o 56.657  1.6781 32.164  1.8995  33.113  2.7657  31.316  2.6133  57.445  2.4072 55.870  2.3388 1.575100       3.356273  
1 1 1 -8  -12 11 o 57.835  1.7115 33.546  1.9790  32.990  2.7537  34.139  2.8460  57.341  2.4012 58.328  2.4396 -0.9865074     3.423075  
1 1 1 -8  -12 12 o 90.211  2.6722 82.066  4.8202  83.058  6.8982  81.118  6.7382  90.739  3.8011 89.682  3.7567 1.056946       5.344314  
1 1 1 -8  -12 13 o 70.504  2.0894 50.017  2.9461  50.434  4.1997  49.614  4.1338  70.792  2.9662 70.217  2.9436 0.5744324      4.178899  
1 1 1 -8  -12 14 o 47.102  1.4064 22.178  1.3214  21.179  1.7910  23.372  1.9575  45.945  1.9491 48.259  2.0281 -2.314404      2.812867  
1 1 1 -8  -12 15 o 56.611  2.0596 32.724  2.2406  30.787  3.6628  33.883  2.8323  55.184  3.3187 58.037  2.4401 -2.852890      4.119219  
1 1 1 -8  -12 16 o 51.112  2.1871 26.410  2.2357  26.342  3.1691  26.479  3.1545  51.044  3.1043 51.180  3.0818 -0.1367302     4.374210  
1 1 1 -8  -12 17 o 22.600  1.0806 0.0000  0.0000  ?       ?       5.1164  0.4884  ?       ?      22.600  1.0806 ?              ?         
1 1 1 -8  -12 18 o 18.997  0.7149 3.5945  0.2699  3.7981  0.4094  3.4380  0.3591  19.469  1.0513 18.526  0.9691 0.9430447      1.429844  
1 1 1 -8  -12 19 o 33.360  1.0351 11.183  0.6904  11.213  0.9898  11.155  0.9635  33.402  1.4816 33.319  1.4458 0.8272552E-01  2.070170  
1 1 1 -8  -12 20 o 27.458  1.0594 7.6232  0.5719  7.7898  0.7479  7.3885  0.8875  27.838  1.3432 27.078  1.6387 0.7603970      2.118858  
1 1 1 -8  -12 22 o 15.901  1.0957 0.0000  0.0000  ?       ?       2.5422  0.3485  ?       ?      15.901  1.0957 ?              ?         
1 1 1 -8  -12 23 o 10.536  0.6960 0.9847  0.1374  0.7467  0.1635  1.5587  0.2538  8.6212  0.9480 12.452  1.0192 -3.830439      1.391926  
1 1 1 -8  -12 24 o 13.549  0.6758 1.8410  0.1828  2.0063  0.2664  1.6939  0.2512  14.123  0.9432 12.975  0.9682 1.148105       1.351692  
1 1 1 -8  -12 25 o 12.430  0.6642 1.5528  0.1646  1.7404  0.2383  1.3818  0.2275  13.149  0.9060 11.711  0.9714 1.438456       1.328354  
1 1 1 -8  -12 26 o 19.228  1.0408 0.0000  0.0000  ?       ?       3.7345  0.4002  ?       ?      19.228  1.0408 ?              ?         
1 1 1 -8  -12 27 o 4.2587  0.8592 -0.0272 0.1159  -0.3763 0.1523  0.4531  0.1787  1.9829  0.9859 6.5346  1.4074 -4.551707      1.718314  
1 1 1 -8  -12 28 o 10.260  1.0877 0.0000  0.0000  ?       ?       1.0720  0.2232  ?       ?      10.260  1.0877 ?              ?         
1 1 1 -8  -12 29 o 19.863  0.8038 3.9781  0.3166  4.4665  0.4881  3.6232  0.4160  20.889  1.1682 18.837  1.1043 2.051931       1.607531  
1 1 1 -8  -12 30 o 13.769  1.1371 0.0000  0.0000  ?       ?       1.9598  0.3131  ?       ?      13.769  1.1371 ?              ?         
1 1 1 -8  -12 31 f 5.4959  1.8389 -0.6239 0.5596  -1.7814 0.9859  -0.0738 0.6796  5.0686  2.5183 5.9233  2.6803 -0.8546896     3.677803  
1 1 1 -8  -12 32 o 4.2638  1.1259 0.1503  0.1259  0.1070  0.1580  0.2257  0.2084  3.7606  1.4624 4.7670  1.7124 -1.006428      2.251894  
1 1 1 -8  -12 33 o 7.6076  1.6727 0.0000  0.0000  ?       ?       0.6604  0.2476  ?       ?      7.6076  1.6727 ?              ?         
1 1 1 -8  -12 34 o 2.4763  1.1941 -0.2426 0.1765  -0.2426 0.1765  ?       ?       2.4763  1.1941 ?       ?      ?              ?         
1 1 1 -8  -12 35 o 12.053  0.7913 1.5331  0.1894  1.8072  0.2815  1.3064  0.2560  13.055  1.0781 11.051  1.1585 2.004020       1.582531  
1 1 1 -8  -11 1  o 107.672 4.5688 118.180 9.8122  113.434 13.304  123.841 14.530  105.364 6.3133 109.980 6.6058 -4.616356      9.137566  
1 1 1 -8  -11 2  f 29.938  1.2662 8.9656  0.7571  8.7536  1.0391  9.2054  1.1053  29.562  1.7575 30.314  1.8231 -0.7514248     2.532310  
1 1 1 -8  -11 3  o 69.392  2.0542 47.911  2.8301  44.868  3.7403  51.987  4.3285  66.849  2.7976 71.934  3.0087 -5.085403      4.108340  
1 1 1 -8  -11 4  o 61.385  1.8121 37.758  2.2225  36.792  3.0610  38.835  3.2321  60.559  2.5273 62.212  2.5976 -1.653343      3.624214  
1 1 1 -8  -11 5  o 81.218  2.3985 66.336  3.8957  66.829  5.5525  65.858  5.4672  81.513  3.4059 80.922  3.3781 0.5907745      4.797035  
1 1 1 -8  -11 6  o 77.880  2.3020 60.913  3.5829  59.494  4.9511  62.473  5.1914  76.934  3.2178 78.827  3.2929 -1.893059      4.604061  
1 1 1 -8  -11 7  o 58.648  1.7322 34.405  2.0275  33.130  2.7599  35.899  2.9882  57.475  2.4009 59.821  2.4976 -2.346180      3.464479  
1 1 1 -8  -11 8  o 48.035  1.4217 23.077  1.3637  23.897  1.9958  22.358  1.8678  48.832  2.0435 47.237  1.9770 1.595169       2.843337  
1 1 1 -8  -11 9  o 51.555  1.5290 26.644  1.5765  26.571  2.2196  26.720  2.2395  51.484  2.1556 51.627  2.1689 -0.1431389     3.057940  
1 1 1 -8  -11 10 o 86.538  2.5624 75.367  4.4321  73.908  6.1389  76.956  6.4054  85.670  3.5829 87.405  3.6642 -1.734863      5.124804  
1 1 1 -8  -11 11 o 93.348  2.7658 87.863  5.1618  86.494  7.1838  89.323  7.4218  92.604  3.8788 94.093  3.9439 -1.488693      5.531641  
1 1 1 -8  -11 12 o 59.048  1.7475 34.993  2.0637  34.866  2.9101  35.122  2.9270  58.940  2.4687 59.155  2.4740 -0.2151260     3.495018  
1 1 1 -8  -11 13 o 63.834  1.8905 40.831  2.4097  39.471  3.2964  42.391  3.5313  62.700  2.6287 64.969  2.7177 -2.269436      3.781000  
1 1 1 -8  -11 14 o 120.091 3.5811 146.457 8.5981  144.118 11.967  148.953 12.362  119.116 5.0231 121.066 5.1055 -1.950287      7.162226  
1 1 1 -8  -11 15 o 96.440  2.8698 94.163  5.5326  92.417  7.6815  96.046  7.9753  95.523  4.0208 97.357  4.0959 -1.833855      5.739583  
1 1 1 -8  -11 16 o 53.368  1.5913 28.610  1.6981  28.182  2.3720  29.060  2.4322  52.960  2.2394 53.776  2.2614 -0.8161163     3.182596  
1 1 1 -8  -11 17 o 68.329  2.8740 0.0000  0.0000  ?       ?       47.118  3.9275  ?       ?      68.329  2.8740 ?              ?         
1 1 1 -8  -11 18 o 38.299  1.7026 14.582  1.2879  16.095  2.0202  13.546  1.6717  39.933  2.5295 36.666  2.2796 3.266888       3.405136  
1 1 1 -8  -11 19 o 42.117  1.5877 17.888  1.2554  17.857  1.5311  17.951  2.1928  42.129  1.8172 42.105  2.6040 0.2345657E-01  3.175347  
1 1 1 -8  -11 20 o 56.103  1.6902 31.898  1.8959  32.341  2.7238  31.482  2.6406  56.474  2.4115 55.732  2.3690 0.7418442      3.380451  
1 1 1 -8  -11 21 o 38.851  1.2035 15.207  0.9338  15.523  1.3630  14.928  1.2819  39.224  1.7375 38.479  1.6657 0.7450218      2.406958  
1 1 1 -8  -11 22 o 12.031  0.6714 1.4510  0.1613  1.4261  0.2217  1.4790  0.2353  11.923  0.9297 12.140  0.9689 -0.2174053     1.342845  
1 1 1 -8  -11 23 o 22.585  1.1687 0.0000  0.0000  ?       ?       5.1342  0.5279  ?       ?      22.585  1.1687 ?              ?         
1 1 1 -8  -11 24 o 30.852  1.3302 9.6964  0.8193  10.125  1.2037  9.3264  1.1182  31.475  1.9122 30.229  1.8496 1.245911       2.660335  
1 1 1 -8  -11 25 o 27.184  1.0510 7.4286  0.5459  7.7451  0.9278  7.2610  0.6752  27.566  1.6829 26.802  1.2596 0.7637081      2.102068  
1 1 1 -8  -11 26 o 4.1161  1.0831 0.1253  0.1189  0.0845  0.1560  0.1818  0.1836  3.7031  1.4503 4.5290  1.6091 -0.8258615     2.166193  
1 1 1 -8  -11 27 o 8.8713  0.8101 0.7878  0.1427  0.7196  0.1887  0.8790  0.2182  8.4307  1.1192 9.3120  1.1715 -0.8812437     1.620176  
1 1 1 -8  -11 28 o 15.909  1.0465 2.5689  0.3330  2.5689  0.3330  ?       ?       15.909  1.0465 ?       ?      ?              ?         
1 1 1 -8  -11 29 o 19.155  0.8200 3.7111  0.3126  4.2115  0.4698  3.3137  0.4187  20.303  1.1570 18.008  1.1625 2.295486       1.640082  
1 1 1 -8  -11 30 o 13.106  1.0746 0.0000  0.0000  ?       ?       1.7660  0.2817  ?       ?      13.106  1.0746 ?              ?         
1 1 1 -8  -11 31 o 2.2959  1.1479 0.0000  0.0000  ?       ?       -0.5940 0.2226  ?       ?      2.2959  1.1479 ?              ?         
1 1 1 -8  -11 32 o 11.135  2.5142 1.7906  0.6049  2.2324  1.0520  1.5724  0.7393  11.722  3.8669 10.548  3.2142 1.174647       5.028302  
1 1 1 -8  -11 33 f 5.4270  0.9049 0.2385  0.1519  0.7007  0.2012  -0.3748 0.2318  8.1410  1.2358 2.7131  1.3221 5.427874       1.809736  
1 1 1 -8  -11 35 o 3.5145  1.0780 -0.1215 0.1461  -0.3040 0.1820  0.2082  0.2447  2.3723  1.1589 4.6567  1.8180 -2.284351      2.155951  
1 1 1 -8  -10 1  o 72.127  2.6333 51.428  3.4970  50.030  4.1685  54.748  6.4252  70.589  2.9527 73.666  4.3610 -3.077728      5.266599  
1 1 1 -8  -10 2  o 85.574  2.5248 73.478  4.3135  71.082  5.8942  76.240  6.3295  84.084  3.5050 87.064  3.6350 -2.980034      5.049511  
1 1 1 -8  -10 3  o 99.169  2.9317 99.051  5.8146  98.811  8.2099  99.292  8.2363  99.049  4.1444 99.290  4.1476 -0.2404556     5.863304  
1 1 1 -8  -10 4  o 132.793 3.9470 178.458 10.478  181.838 15.102  175.322 14.549  133.989 5.6354 131.598 5.5280 2.391006       7.894047  
1 1 1 -8  -10 5  o 130.106 5.5280 173.370 14.382  171.361 20.105  175.476 20.581  129.353 7.7714 130.860 7.8638 -1.506866      11.05596  
1 1 1 -8  -10 6  o 55.465  2.3154 30.675  2.5539  28.947  3.4006  32.909  3.8677  53.695  3.1666 57.235  3.3788 -3.540298      4.630723  
1 1 1 -8  -10 7  o 92.721  3.8913 86.934  7.2092  89.311  10.472  84.793  9.9396  93.909  5.5757 91.532  5.4296 2.376343       7.782551  
1 1 1 -8  -10 8  o 119.483 3.5459 144.288 8.4735  144.608 12.008  143.971 11.959  119.613 5.0196 119.352 5.0098 0.2612305      7.091844  
1 1 1 -8  -10 9  f 110.095 3.2602 122.310 7.1759  120.313 9.9824  124.446 10.323  109.175 4.5717 111.016 4.6493 -1.841293      6.520447  
1 1 1 -8  -10 10 o 42.117  1.2550 17.746  1.0563  17.304  1.4592  18.232  1.5312  41.568  1.7552 42.666  1.7944 -1.098763      2.510081  
1 1 1 -8  -10 11 o 67.897  2.0083 46.240  2.7248  47.425  3.9531  45.168  3.7609  68.721  2.8762 67.073  2.8036 1.648315       4.016553  
1 1 1 -8  -10 12 o 45.383  1.3528 20.624  1.2274  20.232  1.7056  21.046  1.7676  44.937  1.8977 45.830  1.9285 -0.8927803     2.705615  
1 1 1 -8  -10 13 o 70.083  2.0813 49.226  2.9117  47.274  3.9713  51.495  4.2817  68.590  2.8950 71.575  2.9910 -2.985329      4.162585  
1 1 1 -8  -10 14 o 166.724 5.0387 286.352 16.800  284.127 23.574  288.649 23.949  166.086 7.0969 167.362 7.1547 -1.276535      10.07749  
1 1 1 -8  -10 15 o 135.613 4.0585 187.200 10.994  181.845 15.098  193.244 16.041  133.592 5.6507 137.635 5.8273 -4.042572      8.117096  
1 1 1 -8  -10 16 o 20.818  1.0434 4.3374  0.4344  4.3374  0.4344  ?       ?       20.818  1.0434 ?       ?      ?              ?         
1 1 1 -8  -10 17 o 20.215  1.2623 4.6663  0.4444  2.4066  0.6942  6.2346  0.5784  15.476  2.2429 24.953  1.1589 -9.476946      2.524611  
1 1 1 -8  -10 18 o 58.876  1.7559 34.905  2.0676  34.835  2.9230  34.976  2.9251  58.816  2.4849 58.935  2.4816 -0.1192780     3.511833  
1 1 1 -8  -10 19 o 32.131  1.0328 10.351  0.6633  9.8983  0.9262  10.828  0.9505  31.408  1.4744 32.853  1.4466 -1.444614      2.065522  
1 1 1 -8  -10 20 o 23.321  1.4088 4.5715  0.5950  8.0065  1.1932  3.4345  0.6865  28.173  2.1177 18.470  1.8584 9.702431       2.817519  
1 1 1 -8  -10 21 o 24.549  0.8568 6.0300  0.4199  5.6885  0.5743  6.4222  0.6156  23.805  1.2063 25.293  1.2169 -1.487835      1.713531  
1 1 1 -8  -10 22 o 4.1499  1.6638 0.0000  0.0000  ?       ?       0.0829  0.2100  ?       ?      4.1499  1.6638 ?              ?         
1 1 1 -8  -10 23 o 24.821  0.8718 6.1957  0.4322  6.2809  0.6301  6.1200  0.5939  24.978  1.2613 24.663  1.2040 0.3145638      1.743696  
1 1 1 -8  -10 25 o 16.897  0.8050 2.8542  0.2671  2.7524  0.3438  3.0093  0.4244  16.532  1.0399 17.262  1.2292 -0.7301788     1.610053  
1 1 1 -8  -10 26 o 14.351  0.7605 2.0617  0.2174  2.3195  0.3241  1.8509  0.2931  15.161  1.0688 13.541  1.0821 1.619409       1.520990  
1 1 1 -8  -10 27 o 2.2255  1.0963 -0.3502 0.1699  -0.3502 0.1699  ?       ?       2.2255  1.0963 ?       ?      ?              ?         
1 1 1 -8  -10 28 o 21.090  1.1570 0.0000  0.0000  ?       ?       4.5211  0.4880  ?       ?      21.090  1.1570 ?              ?         
1 1 1 -8  -10 29 o 18.734  1.1421 0.0000  0.0000  ?       ?       3.5831  0.4279  ?       ?      18.734  1.1421 ?              ?         
1 1 1 -8  -10 31 o 10.315  1.9887 1.1951  0.2567  1.5030  1.0295  1.1746  0.2651  10.032  3.7757 10.598  1.2506 -0.5663729     3.977408  
1 1 1 -8  -10 32 o 9.2496  1.1140 0.9903  0.1899  1.4450  0.2663  0.5197  0.2709  11.784  1.1300 6.7148  1.9203 5.069624       2.228094  
1 1 1 -8  -10 33 o 6.8443  2.2113 0.1933  0.6356  0.1557  1.1706  0.2090  0.7568  7.2053  3.3524 6.4833  2.8847 0.7219863      4.422639  
1 1 1 -8  -10 34 o 6.1241  1.2754 0.4314  0.1663  0.3656  0.2215  0.5165  0.2518  5.6365  1.7680 6.6116  1.8387 -0.9750681     2.550813  
1 1 1 -8  -9  1  o 144.716 6.0821 212.320 17.604  212.320 17.604  ?       ?       144.716 6.0821 ?       ?      ?              ?         
1 1 1 -8  -9  2  o 112.792 3.3368 128.099 7.5208  131.520 10.912  125.004 10.380  114.214 4.7769 111.370 4.6603 2.843498       6.673590  
1 1 1 -8  -9  3  o 128.547 3.8132 166.879 9.8019  164.999 13.709  168.845 14.020  127.814 5.3631 129.280 5.4222 -1.466652      7.626457  
1 1 1 -8  -9  4  o 128.269 3.8001 165.982 9.7413  162.305 13.465  170.020 14.110  126.795 5.3098 129.743 5.4378 -2.948555      7.600208  
1 1 1 -8  -9  5  o 76.019  2.2448 57.922  3.4103  56.482  4.7124  59.505  4.9416  75.030  3.1403 77.007  3.2086 -1.976654      4.489599  
1 1 1 -8  -9  6  o 92.826  2.7386 86.507  5.0796  88.816  7.3734  84.421  7.0079  93.997  3.9222 91.654  3.8230 2.343460       5.477106  
1 1 1 -8  -9  7  o 57.317  1.6927 32.911  1.9401  32.547  2.7150  33.290  2.7733  56.994  2.3818 57.640  2.4057 -0.6455803     3.385327  
1 1 1 -8  -9  8  o 34.212  1.0311 11.713  0.7055  11.625  0.9927  11.802  1.0029  34.083  1.4563 34.341  1.4603 -0.2576866     2.062291  
1 1 1 -8  -9  9  o 58.227  2.4290 34.044  2.8281  34.490  4.0493  33.619  3.9516  58.598  3.4551 57.856  3.4151 0.7419548      4.858038  
1 1 1 -8  -9  10 o 71.207  2.9753 51.010  4.2340  52.247  6.1340  49.884  5.8516  72.025  4.2583 70.388  4.1567 1.636398       5.950675  
1 1 1 -8  -9  11 o 77.093  2.2801 59.687  3.5148  60.320  5.0326  59.085  4.9111  77.489  3.2473 76.696  3.2016 0.7923050      4.560224  
1 1 1 -8  -9  12 o 63.659  1.8828 40.592  2.3939  39.371  3.2846  41.976  3.4964  62.642  2.6217 64.675  2.7031 -2.032635      3.765598  
1 1 1 -8  -9  13 o 24.621  0.8168 6.0576  0.4019  6.3086  0.5819  5.8287  0.5558  25.108  1.1587 24.134  1.1514 0.9739456      1.633505  
1 1 1 -8  -9  14 o 53.408  1.5883 28.544  1.6939  27.600  2.3179  29.627  2.4814  52.464  2.2090 54.351  2.2828 -1.887001      3.176598  
1 1 1 -8  -9  15 o 36.267  1.1138 13.152  0.8072  12.707  1.1125  13.647  1.1729  35.621  1.5615 36.913  1.5888 -1.291874      2.227668  
1 1 1 -8  -9  16 o 24.282  0.8405 5.8868  0.4073  6.1139  0.5998  5.6923  0.5550  24.716  1.2133 23.849  1.1635 0.8667145      1.681029  
1 1 1 -8  -9  17 o 45.887  1.3848 21.112  1.2706  20.736  1.7750  21.507  1.8197  45.469  1.9518 46.305  1.9649 -0.8361092     2.769600  
1 1 1 -8  -9  18 o 67.866  2.0250 46.290  2.7415  48.307  4.0547  44.591  3.7208  69.211  2.9293 66.520  2.7967 2.690674       4.049963  
1 1 1 -8  -9  19 o 24.540  0.8596 6.0275  0.4208  6.1018  0.6197  5.9640  0.5732  24.678  1.2556 24.401  1.1745 0.2772923      1.719275  
1 1 1 -8  -9  20 o 22.580  1.2610 5.1125  0.5694  5.1125  0.5694  ?       ?       22.580  1.2610 ?       ?      ?              ?         
1 1 1 -8  -9  21 o 38.667  1.7846 15.171  1.3786  14.974  1.9887  15.353  1.9129  38.411  2.5887 38.923  2.4573 -0.5115623     3.569260  
1 1 1 -8  -9  22 o 4.9387  2.2893 0.0000  0.0000  ?       ?       -0.4553 0.5395  ?       ?      4.9387  2.2893 ?              ?         
1 1 1 -8  -9  23 f 8.4556  1.0006 0.7326  0.1638  0.7408  0.2185  0.7222  0.2476  8.5809  1.2729 8.3303  1.5443 0.2505331      2.001277  
1 1 1 -8  -9  24 o 11.087  1.1770 0.0000  0.0000  ?       ?       1.2374  0.2610  ?       ?      11.087  1.1770 ?              ?         
1 1 1 -8  -9  25 o 14.526  1.0877 2.1258  0.3160  2.1258  0.3160  ?       ?       14.526  1.0877 ?       ?      ?              ?         
1 1 1 -8  -9  26 o 20.000  0.9208 4.0144  0.3629  3.8591  0.4703  4.2429  0.5704  19.543  1.2033 20.456  1.3942 -0.9129696     1.841628  
1 1 1 -8  -9  27 o 27.351  1.1595 6.8256  0.5653  9.5685  1.1545  5.9608  0.6483  30.472  1.8944 24.231  1.3377 6.240456       2.319076  
1 1 1 -8  -9  28 o 4.3306  1.6757 0.1293  0.2069  0.1293  0.2069  ?       ?       4.3306  1.6757 ?       ?      ?              ?         
1 1 1 -8  -9  30 f 8.6250  1.4260 0.7703  0.2460  0.7703  0.2460  ?       ?       8.6250  1.4260 ?       ?      ?              ?         
1 1 1 -8  -9  33 o 8.2891  2.2335 0.5635  0.2787  1.7685  1.1940  0.4941  0.2866  10.069  3.9918 6.5097  2.0049 3.558776       4.466950  
1 1 1 -8  -9  34 o 5.0951  2.4359 0.0000  0.0000  ?       ?       -0.4800 0.6958  ?       ?      5.0951  2.4359 ?              ?         
1 1 1 -8  -9  35 o 5.0033  1.8996 0.0000  0.0000  ?       ?       0.2507  0.2624  ?       ?      5.0033  1.8996 ?              ?         
1 1 1 -8  -8  1  o 53.604  3.1682 28.818  3.3966  28.818  3.3966  ?       ?       53.604  3.1682 ?       ?      ?              ?         
1 1 1 -8  -8  2  o 144.723 6.1253 213.482 17.716  208.715 24.486  218.719 25.664  143.064 8.5577 146.383 8.7660 -3.318695      12.25060  
1 1 1 -8  -8  3  f 115.974 4.8739 135.277 11.248  128.037 15.030  144.495 16.959  112.511 6.6795 119.436 7.0994 -6.925179      9.747713  
1 1 1 -8  -8  4  o 177.627 5.2824 319.893 18.764  322.528 26.754  317.342 26.325  178.337 7.5009 176.917 7.4398 1.419678       10.56472  
1 1 1 -8  -8  5  o 72.812  2.1456 53.137  3.1245  53.134  4.4174  53.141  4.4200  72.809  3.0336 72.814  3.0351 -0.4768372E-02 4.291206  
1 1 1 -8  -8  6  o 143.500 4.2528 207.146 12.176  198.871 16.537  216.942 17.993  140.407 5.8891 146.593 6.1370 -6.185730      8.505569  
1 1 1 -8  -8  7  o 91.603  2.7025 84.184  4.9489  82.655  6.8760  85.826  7.1284  90.744  3.7887 92.462  3.8547 -1.717995      5.404928  
1 1 1 -8  -8  8  o 101.213 2.9887 102.937 6.0489  103.862 8.6405  102.049 8.4710  101.655 4.2499 100.770 4.2031 0.8855209      5.977308  
1 1 1 -8  -8  9  o 94.473  2.7899 89.684  5.2714  89.475  7.4392  89.896  7.4706  94.363  3.9418 94.584  3.9492 -0.2206039     5.579768  
1 1 1 -8  -8  10 o 46.726  1.3898 21.844  1.2981  21.355  1.7987  22.376  1.8752  46.181  1.9474 47.271  1.9834 -1.089989      2.779625  
1 1 1 -8  -8  11 f 65.800  1.9476 43.183  2.5524  40.980  3.4264  45.929  3.8259  63.931  2.6798 67.670  2.8269 -3.739590      3.895183  
1 1 1 -8  -8  12 o 119.890 5.0784 146.754 12.177  146.512 17.201  146.996 17.241  119.792 7.1794 119.988 7.1845 -0.1959915     10.15679  
1 1 1 -8  -8  13 o 65.900  2.3743 44.104  3.0034  42.009  4.9416  45.332  3.7821  64.595  3.8250 67.205  2.8139 -2.609932      4.748532  
1 1 1 -8  -8  14 o 142.522 4.2607 206.877 12.142  204.283 16.960  209.604 17.392  141.622 5.9876 143.421 6.0631 -1.799286      8.521321  
1 1 1 -8  -8  15 o 25.622  0.8718 6.5737  0.4462  6.5059  0.6452  6.6358  0.6178  25.495  1.2654 25.750  1.1997 -0.2543640     1.743659  
1 1 1 -8  -8  16 o 38.444  1.1749 14.800  0.9032  14.599  1.2649  15.009  1.2902  38.178  1.6565 38.709  1.6665 -0.5309219     2.349730  
1 1 1 -8  -8  17 o 85.271  2.5325 73.135  4.3118  70.726  5.8958  75.905  6.3221  83.776  3.5188 86.766  3.6432 -2.989639      5.065040  
1 1 1 -8  -8  18 o 91.364  2.7221 84.528  4.9736  85.212  7.0921  83.865  6.9768  91.724  3.8660 91.005  3.8332 0.7182007      5.444210  
1 1 1 -8  -8  19 o 36.170  1.1417 13.100  0.8244  13.410  1.2089  12.831  1.1270  36.567  1.6530 35.773  1.5752 0.7934608      2.283402  
1 1 1 -8  -8  20 o 36.691  1.1523 13.485  0.8437  13.922  1.2435  13.111  1.1484  37.238  1.6696 36.144  1.5887 1.094482       2.304700  
1 1 1 -8  -8  21 o 68.672  2.0661 47.913  2.8369  48.481  4.0669  47.375  3.9591  69.059  2.9445 68.284  2.8990 0.7751541      4.132130  
1 1 1 -8  -8  22 o 19.438  1.9103 4.1401  0.6560  2.1210  0.9230  6.2018  0.9326  14.087  3.3253 24.788  1.8812 -10.70107      3.820594  
1 1 1 -8  -8  23 o 35.966  1.4380 12.784  0.9480  12.314  1.1242  13.941  1.7636  34.941  1.6087 36.990  2.3839 -2.048786      2.875924  
1 1 1 -8  -8  24 o 12.386  1.1279 1.5429  0.2794  1.5429  0.2794  ?       ?       12.386  1.1279 ?       ?      ?              ?         
1 1 1 -8  -8  25 o 21.988  1.1689 0.0000  0.0000  ?       ?       4.8705  0.5140  ?       ?      21.988  1.1689 ?              ?         
1 1 1 -8  -8  26 o 14.136  1.2659 0.0000  0.0000  ?       ?       2.0197  0.3579  ?       ?      14.136  1.2659 ?              ?         
1 1 1 -8  -8  27 o 11.682  0.9263 1.3171  0.2082  1.1587  0.2558  1.6281  0.3585  10.704  1.1948 12.660  1.4157 -1.955462      1.852562  
1 1 1 -8  -8  28 o 19.061  1.2965 3.6943  0.4942  3.6943  0.4942  ?       ?       19.061  1.2965 ?       ?      ?              ?         
1 1 1 -8  -8  29 f 4.0313  1.1870 0.0168  0.1693  0.1578  0.2174  -0.2008 0.2700  4.5370  1.7271 3.5256  1.6287 1.011343       2.373936  
1 1 1 -8  -8  30 o 13.368  0.8363 1.7425  0.2180  1.4501  0.2736  2.2502  0.3606  11.914  1.1483 14.822  1.2163 -2.908119      1.672689  
1 1 1 -8  -8  31 o 17.315  1.2100 0.0000  0.0000  ?       ?       3.1106  0.4190  ?       ?      17.315  1.2100 ?              ?         
1 1 1 -8  -8  32 o 9.5617  1.3894 0.9620  0.2657  0.9620  0.2657  ?       ?       9.5617  1.3894 ?       ?      ?              ?         
1 1 1 -8  -8  33 o 2.8780  1.4174 0.0000  0.0000  ?       ?       -0.5665 0.2916  ?       ?      2.8780  1.4174 ?              ?         
1 1 1 -8  -8  34 o 6.3154  2.1288 -0.2325 0.6548  -0.0549 1.2844  -0.2949 0.7611  7.0426  3.3501 5.5882  2.6275 1.454405       4.257629  
1 1 1 -8  -8  35 o 10.011  1.0228 1.0825  0.2039  1.0227  0.2735  1.1575  0.3060  9.7227  1.4063 10.299  1.4854 -0.5759306     2.045517  
1 1 1 -8  -8  36 o 5.1797  1.3720 0.2964  0.1896  0.3066  0.2412  0.2800  0.3066  5.1815  1.8440 5.1779  2.0321 0.3619671E-02  2.744010  
1 1 1 -8  -7  1  o 169.054 5.0161 288.572 16.934  279.620 23.197  298.787 24.779  166.284 6.9752 171.823 7.2105 -5.539185      10.03220  
1 1 1 -8  -7  2  o 209.803 6.2565 447.600 26.246  441.833 36.622  453.690 37.633  208.439 8.7849 211.167 8.9107 -2.727509      12.51304  
1 1 1 -8  -7  3  o 89.095  2.6348 79.572  4.6934  78.129  6.5380  81.107  6.7417  88.263  3.7037 89.927  3.7484 -1.663704      5.269557  
1 1 1 -8  -7  4  o 193.412 5.7489 379.110 22.236  376.127 31.181  382.197 31.718  192.650 8.0927 194.174 8.1675 -1.524338      11.49783  
1 1 1 -8  -7  5  f 46.241  1.9499 21.009  1.7771  19.193  2.2897  23.760  2.8181  43.780  2.6150 48.702  2.8932 -4.922653      3.899835  
1 1 1 -8  -7  6  o 178.448 7.5762 325.810 27.018  334.090 39.145  318.277 37.338  180.561 10.840 176.334 10.587 4.226822       15.15236  
1 1 1 -8  -7  7  o 94.207  2.7795 88.667  5.2199  84.555  7.0472  93.665  7.7698  91.805  3.8381 96.609  4.0212 -4.803787      5.558939  
1 1 1 -8  -7  8  o 183.979 5.4727 342.796 20.120  334.274 27.763  352.222 29.199  181.604 7.6438 186.353 7.8342 -4.748734      10.94547  
1 1 1 -8  -7  9  o 140.800 4.1667 199.916 11.732  201.733 16.741  198.164 16.446  141.423 5.9187 140.177 5.8662 1.246017       8.333303  
1 1 1 -8  -7  10 o 76.976  2.2700 59.399  3.4938  58.587  4.8720  60.258  5.0129  76.436  3.1870 77.516  3.2335 -1.079750      4.540095  
1 1 1 -8  -7  11 o 133.828 3.9698 180.169 10.591  172.150 14.300  189.910 15.762  130.577 5.4758 137.080 5.7492 -6.503021      7.939670  
1 1 1 -8  -7  12 o 85.816  2.5345 73.718  4.3375  70.639  5.8727  77.414  6.4341  83.861  3.5014 87.771  3.6652 -3.910698      5.068939  
1 1 1 -8  -7  13 o 39.799  1.4731 15.783  1.1075  15.616  1.3554  16.120  1.9210  39.494  1.7160 40.103  2.3950 -0.6091080     2.946290  
1 1 1 -8  -7  14 o 98.080  4.1368 97.687  8.1118  99.396  11.666  96.088  11.287  98.898  5.8981 97.263  5.8023 1.634499       8.273665  
1 1 1 -8  -7  15 o 15.383  0.8043 2.3021  0.2436  2.9604  0.3796  1.8413  0.3176  17.200  1.1034 13.565  1.1706 3.635855       1.608615  
1 1 1 -8  -7  16 o 38.757  1.1947 15.031  0.9252  15.376  1.3430  14.720  1.2764  39.179  1.7140 38.336  1.6647 0.8431435      2.389344  
1 1 1 -8  -7  17 o 41.999  1.2810 17.648  1.0746  18.153  1.5676  17.199  1.4761  42.565  1.8414 41.434  1.7812 1.131283       2.561959  
1 1 1 -8  -7  18 o 14.059  1.2793 0.0000  0.0000  ?       ?       1.9789  0.3597  ?       ?      14.059  1.2793 ?              ?         
1 1 1 -8  -7  19 o 39.616  1.2334 15.695  0.9756  14.971  1.3333  16.528  1.4312  38.637  1.7255 40.594  1.7628 -1.957123      2.466700  
1 1 1 -8  -7  20 f 20.217  1.1639 0.0000  0.0000  ?       ?       4.0937  0.4706  ?       ?      20.217  1.1639 ?              ?         
1 1 1 -8  -7  21 o 7.4931  1.0376 0.5585  0.2017  1.2978  0.2775  -0.2687 0.2936  11.378  1.2197 3.6088  1.6789 7.768768       2.075188  
1 1 1 -8  -7  22 o 54.789  1.6663 30.274  1.8201  28.795  2.4585  32.068  2.7076  53.330  2.3050 56.248  2.4068 -2.918129      3.332526  
1 1 1 -8  -7  23 o 31.159  1.6805 9.2965  1.0152  7.0303  1.2763  13.199  1.6749  26.281  2.4282 36.037  2.3238 -9.755829      3.361020  
1 1 1 -8  -7  24 o 49.477  1.8842 25.361  1.7776  25.812  2.2174  24.550  2.9738  50.315  2.2035 48.639  3.0570 1.675446       3.768363  
1 1 1 -8  -7  25 o 12.531  0.8769 1.4685  0.2117  1.1358  0.2614  2.1023  0.3608  10.618  1.2310 14.444  1.2491 -3.825946      1.753708  
1 1 1 -8  -7  26 o 26.094  1.3078 0.0000  0.0000  ?       ?       6.8855  0.6825  ?       ?      26.094  1.3078 ?              ?         
1 1 1 -8  -7  27 o 20.718  1.2870 0.0000  0.0000  ?       ?       4.3491  0.5333  ?       ?      20.718  1.2870 ?              ?         
1 1 1 -8  -7  28 o 7.0469  1.4346 0.5101  0.2097  0.4288  0.2679  0.6385  0.3368  6.3956  1.9323 7.6982  2.1211 -1.302618      2.869246  
1 1 1 -8  -7  29 o 21.849  1.2679 0.0000  0.0000  ?       ?       4.8759  0.5540  ?       ?      21.849  1.2679 ?              ?         
1 1 1 -8  -7  30 o 17.961  0.8975 3.1905  0.3160  3.9652  0.5123  2.7147  0.4015  19.644  1.3040 16.277  1.2334 3.367105       1.794970  
1 1 1 -8  -7  31 o 13.498  1.3300 0.0000  0.0000  ?       ?       1.9026  0.3591  ?       ?      13.498  1.3300 ?              ?         
1 1 1 -8  -7  32 o 4.8127  1.2553 0.0471  0.2051  0.4662  0.2802  -0.4366 0.3009  6.4393  1.9820 3.1861  1.5410 3.253201       2.510643  
1 1 1 -8  -7  33 o 12.070  1.4467 0.0000  0.0000  ?       ?       1.5590  0.3492  ?       ?      12.070  1.4467 ?              ?         
1 1 1 -8  -7  34 o 5.8130  1.4367 0.3779  0.2053  0.3679  0.2758  0.3904  0.3075  5.7300  1.9784 5.8960  2.0837 -0.1659956     2.873304  
1 1 1 -8  -7  35 o 5.8116  2.0542 -1.2418 0.6987  0.2537  1.4086  -1.7297 0.8046  7.3569  3.5038 4.2663  2.1454 3.090571       4.108467  
1 1 1 -8  -7  36 o 3.3293  1.6075 0.0000  0.0000  ?       ?       -0.3762 0.3222  ?       ?      3.3293  1.6075 ?              ?         
1 1 1 -8  -6  1  o 278.271 8.3681 793.729 46.570  798.727 66.247  788.847 65.479  279.118 11.867 277.424 11.801 1.693817       16.73622  
1 1 1 -8  -6  2  o 70.212  2.0689 49.200  2.8975  47.227  3.9284  51.554  4.2909  68.675  2.8602 71.748  2.9902 -3.072601      4.137878  
1 1 1 -8  -6  3  o 76.997  2.2683 59.357  3.4921  58.426  4.8679  60.343  5.0123  76.376  3.1868 77.618  3.2288 -1.241554      4.536615  
1 1 1 -8  -6  4  o 277.976 8.3248 788.979 46.281  785.079 65.167  792.948 65.738  277.294 11.750 278.659 11.795 -1.364288      16.64953  
1 1 1 -8  -6  5  o 94.961  2.8015 89.957  5.3012  85.597  7.1376  95.321  7.9168  92.413  3.8618 97.509  4.0595 -5.096046      5.602939  
1 1 1 -8  -6  6  o 56.815  1.6795 32.262  1.9062  31.390  2.6211  33.240  2.7772  56.002  2.3402 57.627  2.4096 -1.624893      3.358971  
1 1 1 -8  -6  7  f 106.854 4.4672 114.933 9.5449  113.595 13.336  116.338 13.667  106.221 6.2775 107.487 6.3575 -1.265564      8.934491  
1 1 1 -8  -6  8  o 167.294 7.0716 285.191 23.660  286.247 33.586  284.150 33.336  167.595 10.020 166.992 9.9814 0.6031342      14.14325  
1 1 1 -8  -6  9  o 127.130 3.7809 161.706 9.5742  153.208 12.857  172.284 14.345  123.421 5.2086 130.839 5.4818 -7.417610      7.561728  
1 1 1 -8  -6  10 o 110.307 3.2679 122.285 7.2092  122.440 10.243  122.132 10.149  110.374 4.6400 110.240 4.6030 0.1345291      6.535827  
1 1 1 -8  -6  11 o 72.049  2.1307 51.999  3.0688  50.973  4.2616  53.105  4.4229  71.313  2.9880 72.785  3.0383 -1.472984      4.261375  
1 1 1 -8  -6  12 o 94.530  2.7955 89.367  5.2656  85.066  7.0879  94.664  7.8662  92.016  3.8515 97.044  4.0529 -5.028145      5.591043  
1 1 1 -8  -6  13 o 43.746  1.3284 19.144  1.1614  18.736  1.6060  19.592  1.6816  43.258  1.8563 44.234  1.9008 -0.9759674     2.656835  
1 1 1 -8  -6  14 f 54.674  1.6334 29.838  1.7809  28.486  2.4090  31.469  2.6445  53.316  2.2592 56.033  2.3598 -2.716988      3.266875  
1 1 1 -8  -6  15 o 20.791  1.0265 4.2369  0.4198  3.8645  0.5381  4.8157  0.6709  19.649  1.3693 21.932  1.5295 -2.282850      2.052930  
1 1 1 -8  -6  16 o 90.570  2.6911 82.674  4.8747  82.710  6.8982  82.638  6.8896  90.590  3.8074 90.551  3.8043 0.3932953E-01  5.382252  
1 1 1 -8  -6  17 o 51.702  1.5565 26.809  1.6095  26.596  2.2707  27.024  2.2816  51.496  2.2047 51.909  2.1977 -0.4130402     3.113007  
1 1 1 -8  -6  18 o 33.124  1.5010 0.0000  0.0000  ?       ?       10.987  0.9944  ?       ?      33.124  1.5010 ?              ?         
1 1 1 -8  -6  19 o 60.556  2.2221 37.307  2.5693  38.107  3.2095  35.878  4.2873  61.549  2.6073 59.563  3.5989 1.986145       4.444125  
1 1 1 -8  -6  20 o 40.981  1.2930 16.844  1.0593  16.157  1.4784  17.569  1.5185  40.122  1.8424 41.840  1.8146 -1.718559      2.585985  
1 1 1 -8  -6  21 o 26.085  0.9452 6.8255  0.4929  6.5641  0.6964  7.0877  0.6976  25.583  1.3612 26.586  1.3119 -1.003544      1.890449  
1 1 1 -8  -6  22 o 64.894  1.9611 42.796  2.5452  42.827  3.6159  42.764  3.5833  64.914  2.7851 64.875  2.7617 0.3896332E-01  3.922244  
1 1 1 -8  -6  23 o 40.769  1.2852 16.775  1.0477  16.309  1.4716  17.254  1.4919  40.191  1.8308 41.346  1.8042 -1.154602      2.570393  
1 1 1 -8  -6  24 o 15.647  2.1819 2.6868  0.6149  2.3106  1.1021  2.8568  0.7410  14.545  3.7614 16.748  2.2123 -2.202694      4.363756  
1 1 1 -8  -6  25 f 16.859  0.8628 2.8646  0.2906  2.9152  0.4044  2.8105  0.4179  17.016  1.1883 16.702  1.2512 0.3145256      1.725557  
1 1 1 -8  -6  26 o 26.875  0.9686 7.3127  0.5204  7.1778  0.7402  7.4447  0.7319  26.625  1.3901 27.125  1.3491 -0.5002041     1.937145  
1 1 1 -8  -6  27 o 10.854  1.1415 1.1526  0.2310  0.7524  0.2942  1.7960  0.3731  8.4109  1.8013 13.298  1.4027 -4.887032      2.282999  
1 1 1 -8  -6  28 o 23.025  1.6528 0.0000  0.0000  ?       ?       5.4410  0.7611  ?       ?      23.025  1.6528 ?              ?         
1 1 1 -8  -6  29 o 10.298  1.3390 1.2506  0.2616  1.9032  0.3573  0.4969  0.3840  13.647  1.3091 6.9494  2.3363 6.697804       2.678069  
1 1 1 -8  -6  30 o 9.9915  1.8428 0.0000  0.0000  ?       ?       1.0814  0.3544  ?       ?      9.9915  1.8428 ?              ?         
1 1 1 -8  -6  31 o 3.2217  1.5374 -0.3194 0.2739  -0.3194 0.2739  ?       ?       3.2217  1.5374 ?       ?      ?              ?         
1 1 1 -8  -6  33 o 12.020  1.2035 1.5931  0.2632  2.4050  0.3942  0.9396  0.3536  15.083  1.3067 8.9583  2.0215 6.124311       2.407064  
1 1 1 -8  -6  34 o 6.9704  2.0681 0.5824  0.3088  0.5824  0.3088  ?       ?       6.9704  2.0681 ?       ?      ?              ?         
1 1 1 -8  -6  36 o 3.9561  1.7169 0.0402  0.2518  0.0402  0.2518  ?       ?       3.9561  1.7169 ?       ?      ?              ?         
1 1 1 -8  -5  1  o 78.657  2.3139 61.749  3.6305  59.235  4.9240  64.743  5.3742  76.911  3.2011 80.403  3.3420 -3.491959      4.627735  
1 1 1 -8  -5  2  o 144.949 4.2751 211.057 12.393  211.699 17.590  210.424 17.464  145.166 6.0586 144.731 6.0332 0.4346924      8.550177  
1 1 1 -8  -5  3  o 51.970  1.5406 27.016  1.6009  26.664  2.2361  27.387  2.2931  51.623  2.1658 52.317  2.1915 -0.6947021     3.081180  
1 1 1 -8  -5  4  o 186.045 5.4973 348.614 20.454  347.024 28.789  350.235 29.066  185.620 7.7549 186.470 7.7938 -0.8501282     10.99460  
1 1 1 -8  -5  5  o 185.823 5.4956 347.409 20.406  338.445 28.146  357.341 29.628  183.316 7.6768 188.331 7.8658 -5.014618      10.99113  
1 1 1 -8  -5  6  o 196.453 5.8334 389.017 22.911  381.570 31.868  396.984 32.961  194.520 8.1914 198.387 8.3074 -3.866440      11.66671  
1 1 1 -8  -5  7  o 322.220 9.6893 1064.35 62.436  1056.08 87.606  1072.88 89.007  320.980 13.647 323.458 13.759 -2.477875      19.37865  
1 1 1 -8  -5  8  o 167.230 4.9423 281.582 16.524  277.296 23.005  286.149 23.750  165.926 6.9324 168.535 7.0460 -2.608093      9.884551  
1 1 1 -8  -5  9  o 230.843 9.8950 550.913 45.682  547.404 64.236  554.503 64.978  230.119 13.957 231.567 14.030 -1.447876      19.79010  
1 1 1 -8  -5  10 o 124.225 5.2150 155.702 12.935  150.708 17.693  161.438 18.959  122.113 7.2445 126.337 7.5035 -4.223839      10.43002  
1 1 1 -8  -5  11 o 91.540  2.7008 84.072  4.9442  83.414  6.9424  84.749  7.0431  91.178  3.8071 91.902  3.8318 -0.7246857     5.401555  
1 1 1 -8  -5  12 f 115.691 3.4205 134.440 7.9041  130.372 10.848  139.043 11.541  113.840 4.7645 117.543 4.9091 -3.703079      6.840992  
1 1 1 -8  -5  13 o 71.940  2.1436 51.854  3.0814  50.619  4.2513  53.221  4.4728  71.041  2.9921 72.839  3.0703 -1.797775      4.287148  
1 1 1 -8  -5  14 o 95.103  2.8142 90.862  5.3470  88.422  7.3592  93.589  7.7821  93.761  3.9244 96.446  4.0344 -2.684624      5.628325  
1 1 1 -8  -5  15 o 18.706  1.1998 3.5014  0.4489  3.5014  0.4489  ?       ?       18.706  1.1998 ?       ?      ?              ?         
1 1 1 -8  -5  16 o 40.048  1.7103 16.054  1.3672  15.579  1.8661  16.604  2.0089  39.413  2.3674 40.683  2.4689 -1.270275      3.420530  
1 1 1 -8  -5  17 o 54.924  1.6593 30.225  1.8215  29.241  2.5191  31.303  2.6369  53.989  2.3329 55.859  2.3603 -1.869835      3.318661  
1 1 1 -8  -5  18 o 145.661 4.3711 216.510 12.717  210.195 17.453  223.657 18.568  143.451 6.0834 147.872 6.2785 -4.421005      8.742258  
1 1 1 -8  -5  20 o 61.090  1.8395 37.579  2.2475  37.501  3.1801  37.657  3.1769  61.026  2.6055 61.154  2.5975 -0.1279297     3.679093  
1 1 1 -8  -5  21 o 58.400  1.7653 34.382  2.0610  33.557  2.8649  35.266  2.9673  57.677  2.4836 59.122  2.5094 -1.445206      3.530648  
1 1 1 -8  -5  22 o 31.507  1.0576 9.9391  0.6643  10.343  0.9868  9.6040  0.8984  32.087  1.5378 30.927  1.4525 1.160433       2.115277  
1 1 1 -8  -5  23 o 32.114  1.0867 10.371  0.6975  9.8282  0.9715  10.947  1.0020  31.246  1.5546 32.982  1.5190 -1.736019      2.173496  
1 1 1 -8  -5  24 o 19.210  1.6050 3.1886  0.4330  4.6285  1.2360  2.9871  0.4623  21.192  2.9162 17.228  1.3418 3.964617       3.210032  
1 1 1 -8  -5  25 o 19.398  1.9318 4.0366  0.6700  3.6902  1.1771  4.2025  0.8149  18.491  3.3018 20.306  2.0065 -1.814680      3.863658  
1 1 1 -8  -5  26 o 3.9515  1.2611 -0.2916 0.2122  -0.5005 0.2668  0.0673  0.3498  2.8698  1.4023 5.0332  2.0964 -2.163414      2.522105  
1 1 1 -8  -5  27 o 20.672  0.8960 4.3260  0.3704  4.3902  0.5248  4.2622  0.5229  20.826  1.2599 20.518  1.2744 0.3088188      1.792059  
1 1 1 -8  -5  28 o 10.401  1.4350 1.1029  0.2985  1.1029  0.2985  ?       ?       10.401  1.4350 ?       ?      ?              ?         
1 1 1 -8  -5  29 o 12.093  1.2180 1.4355  0.2843  1.2263  0.3504  1.8387  0.4864  10.900  1.6072 13.286  1.8305 -2.385687      2.435961  
1 1 1 -8  -5  30 o 16.216  1.3454 0.0000  0.0000  ?       ?       2.7066  0.4364  ?       ?      16.216  1.3454 ?              ?         
1 1 1 -8  -5  32 o 11.408  1.2441 1.4737  0.2609  2.0487  0.3702  0.9069  0.3676  13.977  1.3245 8.8389  2.1064 5.137721       2.488223  
1 1 1 -8  -5  33 o 6.9827  1.4195 0.4743  0.2280  0.1624  0.2887  0.9910  0.3716  4.7926  1.9387 9.1728  2.0739 -4.380180      2.838958  
1 1 1 -8  -5  35 o 12.750  1.6494 0.0000  0.0000  ?       ?       1.8179  0.4206  ?       ?      12.750  1.6494 ?              ?         
1 1 1 -8  -5  36 o 5.9237  2.7779 0.0000  0.0000  ?       ?       0.0332  0.8342  ?       ?      5.9237  2.7779 ?              ?         
1 1 1 -8  -4  1  o 332.167 9.9737 1123.71 66.096  1078.31 89.752  1177.51 97.700  325.007 13.808 339.327 14.396 -14.32034      19.94742  
1 1 1 -8  -4  2  o 92.108  2.7074 84.962  4.9872  85.490  7.0967  84.448  7.0099  92.390  3.8406 91.826  3.8169 0.5636902      5.414725  
1 1 1 -8  -4  3  f 155.837 4.5917 243.571 14.297  237.378 19.701  250.462 20.781  153.755 6.4067 157.918 6.5795 -4.162918      9.183487  
1 1 1 -8  -4  4  o 72.287  2.1356 52.252  3.0855  51.000  4.2712  53.619  4.4621  71.383  2.9918 73.191  3.0483 -1.808662      4.271151  
1 1 1 -8  -4  5  o 116.761 3.4355 136.498 8.0151  133.156 11.050  140.209 11.644  115.258 4.7936 118.264 4.9227 -3.005615      6.871028  
1 1 1 -8  -4  6  o 177.223 5.2285 315.399 18.509  306.232 25.412  325.757 27.011  174.501 7.2814 179.946 7.5054 -5.445297      10.45701  
1 1 1 -8  -4  7  o 138.443 4.0782 192.298 11.288  189.160 15.702  195.653 16.237  137.279 5.7192 139.607 5.8153 -2.327469      8.156373  
1 1 1 -8  -4  8  o 193.150 5.7124 376.060 22.065  373.349 30.967  378.855 31.449  192.449 8.0454 193.850 8.1116 -1.401138      11.42486  
1 1 1 -8  -4  9  o 149.573 4.4121 224.931 13.197  223.072 18.509  226.854 18.823  148.948 6.2133 150.198 6.2660 -1.250198      8.824269  
1 1 1 -8  -4  10 o 235.951 7.0380 566.148 33.212  565.303 46.885  566.999 47.053  235.778 9.9427 236.123 9.9637 -0.3451691     14.07591  
1 1 1 -8  -4  11 o 35.089  1.6174 12.156  1.1263  10.988  1.4845  13.740  1.7289  33.132  2.2403 37.046  2.3335 -3.914444      3.234837  
1 1 1 -8  -4  12 o 107.254 3.1799 115.552 6.8194  113.933 9.5148  117.263 9.7788  106.484 4.4677 108.023 4.5263 -1.538559      6.359810  
1 1 1 -8  -4  13 o 86.507  2.5648 75.115  4.4373  75.523  6.3152  74.717  6.2361  86.738  3.6404 86.276  3.6140 0.4619064      5.129676  
1 1 1 -8  -4  14 o 87.472  2.5898 76.866  4.5299  76.057  6.3386  77.710  6.4762  87.004  3.6427 87.940  3.6822 -0.9355850     5.179531  
1 1 1 -8  -4  15 o 33.715  1.5210 0.0000  0.0000  ?       ?       11.378  1.0256  ?       ?      33.715  1.5210 ?              ?         
1 1 1 -8  -4  16 o 95.212  3.9938 0.0000  0.0000  ?       ?       91.370  7.6052  ?       ?      95.212  3.9938 ?              ?         
1 1 1 -8  -4  17 o 97.931  4.1461 97.713  8.1190  98.912  11.626  96.572  11.343  98.505  5.9011 97.356  5.8257 1.148506       8.292294  
1 1 1 -8  -4  18 o 76.114  2.2667 58.205  3.4471  56.626  4.7473  59.966  5.0136  75.030  3.1636 77.199  3.2472 -2.168976      4.533466  
1 1 1 -8  -4  19 o 95.320  4.0191 91.909  7.6621  91.909  7.6621  ?       ?       95.320  4.0191 ?       ?      ?              ?         
1 1 1 -8  -4  20 o 31.645  1.4977 0.0000  0.0000  ?       ?       10.036  0.9479  ?       ?      31.645  1.4977 ?              ?         
1 1 1 -8  -4  21 o 112.275 3.4045 129.614 7.6337  125.502 10.460  134.300 11.166  110.427 4.7362 114.124 4.8920 -3.696884      6.809026  
1 1 1 -8  -4  22 f 38.652  1.2502 14.948  0.9616  15.787  1.4484  14.286  1.2859  39.610  1.8283 37.695  1.7057 1.914852       2.500387  
1 1 1 -8  -4  23 o 50.179  1.5484 25.375  1.5493  23.944  2.0939  27.105  2.3030  48.634  2.1528 51.723  2.2262 -3.089581      3.096855  
1 1 1 -8  -4  24 o 44.592  1.4004 20.144  1.2486  19.601  1.7408  20.718  1.7919  43.975  1.9793 45.210  1.9817 -1.235184      2.800849  
1 1 1 -8  -4  25 o 9.1472  2.5085 0.3729  0.5724  1.2747  1.2142  0.1152  0.6491  11.501  4.1329 6.7930  2.8442 4.708520       5.016964  
1 1 1 -8  -4  26 o 27.571  1.3988 0.0000  0.0000  ?       ?       7.6945  0.7713  ?       ?      27.571  1.3988 ?              ?         
1 1 1 -8  -4  27 o 23.289  1.3407 0.0000  0.0000  ?       ?       5.4969  0.6245  ?       ?      23.289  1.3407 ?              ?         
1 1 1 -8  -4  29 o 10.995  1.4073 1.4674  0.2804  1.9639  0.3617  0.7191  0.4441  13.870  1.3038 8.1206  2.4945 5.749387       2.814665  
1 1 1 -8  -4  30 o 8.6564  1.9415 0.8229  0.3278  0.8229  0.3278  ?       ?       8.6564  1.9415 ?       ?      ?              ?         
1 1 1 -8  -4  31 o 9.5374  2.0478 0.0000  0.0000  ?       ?       1.0285  0.3794  ?       ?      9.5374  2.0478 ?              ?         
1 1 1 -8  -4  34 o 15.247  1.5259 0.0000  0.0000  ?       ?       2.5306  0.4653  ?       ?      15.247  1.5259 ?              ?         
1 1 1 -8  -4  36 o 5.5531  1.4826 0.3718  0.2322  0.4906  0.2428  -0.9004 0.7949  6.3508  1.8185 4.7554  2.3420 1.595394       2.965136  
1 1 1 -8  -3  1  o 168.611 4.9844 284.872 16.780  274.601 22.939  296.695 24.611  165.361 6.9361 171.861 7.1600 -6.499786      9.968711  
1 1 1 -8  -3  2  o 167.193 4.9353 280.417 16.492  274.539 22.832  286.831 23.849  165.369 6.9033 169.016 7.0552 -3.646912      9.870667  
1 1 1 -8  -3  3  o 159.933 4.7295 255.967 15.097  245.921 20.571  267.695 22.227  156.551 6.5702 163.314 6.8049 -6.763351      9.459023  
1 1 1 -8  -3  4  o 167.936 4.9467 283.115 16.614  281.986 23.402  284.262 23.592  167.600 6.9814 168.272 7.0101 -0.6723022     9.893495  
1 1 1 -8  -3  5  o 150.344 4.4292 226.723 13.316  224.417 18.639  229.128 19.031  149.566 6.2309 151.122 6.2966 -1.556335      8.858401  
1 1 1 -8  -3  6  o 273.284 8.1107 754.489 44.280  733.323 60.888  778.249 64.511  269.267 11.306 277.301 11.632 -8.034241      16.22144  
1 1 1 -8  -3  7  o 133.547 3.9313 178.869 10.499  177.240 14.716  180.559 14.984  132.930 5.5353 134.165 5.5841 -1.235214      7.862645  
1 1 1 -8  -3  8  o 197.018 5.8275 391.025 22.960  394.054 32.748  388.096 32.200  197.761 8.2796 196.274 8.2029 1.487030       11.65504  
1 1 1 -8  -3  9  o 164.632 4.8678 272.600 16.027  270.519 22.514  274.738 22.821  163.997 6.8640 165.266 6.9042 -1.268326      9.735678  
1 1 1 -8  -3  10 o 164.695 4.8765 273.091 16.060  270.508 22.488  275.780 22.945  163.906 6.8600 165.484 6.9326 -1.577698      9.752990  
1 1 1 -8  -3  11 o 135.283 4.8581 187.433 12.742  172.087 20.234  197.519 16.403  130.465 7.7547 140.102 5.8541 -9.637115      9.716211  
1 1 1 -8  -3  12 o 187.851 8.0244 362.169 30.088  377.011 44.260  349.419 41.025  191.317 11.567 184.385 11.125 6.932159       16.04880  
1 1 1 -8  -3  13 o 118.241 3.5013 140.194 8.2560  134.406 11.176  147.147 12.250  115.581 4.8346 120.900 5.0660 -5.318581      7.002677  
1 1 1 -8  -3  14 o 103.326 3.0603 107.147 6.3109  103.202 8.5957  111.760 9.2953  101.280 4.2435 105.371 4.4108 -4.090324      6.120664  
1 1 1 -8  -3  15 o 54.015  1.6260 29.231  1.7565  28.842  2.4637  29.633  2.5048  53.649  2.2961 54.380  2.3031 -0.7309570     3.252099  
1 1 1 -8  -3  16 o 72.722  3.0542 0.0000  0.0000  ?       ?       53.119  4.4421  ?       ?      72.722  3.0542 ?              ?         
1 1 1 -8  -3  17 o 130.916 5.6220 177.056 14.707  181.849 21.356  172.733 20.283  132.542 8.0562 129.291 7.8438 3.250763       11.24399  
1 1 1 -8  -3  18 o 126.969 4.7050 164.655 11.169  167.811 19.702  163.160 13.559  127.284 7.7393 126.654 5.3527 0.6298218      9.409937  
1 1 1 -8  -3  19 o 26.106  1.2096 6.5807  0.5899  6.1732  0.7066  7.5176  1.0714  24.829  1.4230 27.383  1.9563 -2.554167      2.419110  
1 1 1 -8  -3  20 o 83.859  2.5172 70.828  4.2071  67.276  5.6697  75.180  6.2758  81.555  3.4760 86.164  3.6418 -4.609772      5.034386  
1 1 1 -8  -3  22 o 41.786  1.3302 17.197  1.0971  15.352  1.4181  19.947  1.7314  39.064  1.8150 44.508  1.9450 -5.443832      2.660368  
1 1 1 -8  -3  23 o 28.288  1.0558 8.0543  0.5959  7.9600  0.8709  8.1373  0.8171  28.126  1.5482 28.450  1.4360 -0.3238144     2.111627  
1 1 1 -8  -3  24 o 16.156  1.0026 2.5542  0.3193  2.1184  0.4142  3.1926  0.5014  14.504  1.4278 17.808  1.4078 -3.303319      2.005115  
1 1 1 -8  -3  25 o 27.280  1.8108 7.8788  0.9503  6.7568  1.4990  8.6326  1.2287  25.482  2.9414 29.078  2.1128 -3.596621      3.621540  
1 1 1 -8  -3  26 o 16.881  1.0453 2.8909  0.3507  2.9129  0.4715  2.8637  0.5247  16.966  1.3894 16.796  1.5620 0.1700878      2.090519  
1 1 1 -8  -3  27 o 21.147  1.3764 0.0000  0.0000  ?       ?       4.5349  0.5821  ?       ?      21.147  1.3764 ?              ?         
1 1 1 -8  -3  28 o 16.941  1.0367 2.9082  0.3495  2.7461  0.4672  3.1143  0.5268  16.418  1.4228 17.464  1.5082 -1.045862      2.073458  
1 1 1 -8  -3  29 o 24.672  1.8018 0.0000  0.0000  ?       ?       6.3300  0.8891  ?       ?      24.672  1.8018 ?              ?         
1 1 1 -8  -3  30 o 11.601  1.5612 1.3990  0.3622  1.3990  0.3622  ?       ?       11.601  1.5612 ?       ?      ?              ?         
1 1 1 -8  -3  31 o 10.851  1.5562 1.2445  0.3377  1.2445  0.3377  ?       ?       10.851  1.5562 ?       ?      ?              ?         
1 1 1 -8  -3  32 o 4.6219  1.3985 0.0675  0.2245  0.2431  0.2334  -2.0839 0.8173  5.0087  1.8109 4.2350  2.1316 0.7736983      2.796969  
1 1 1 -8  -3  33 f 8.3289  1.2265 1.0262  0.2176  1.4033  0.2570  0.0720  0.4089  11.610  1.1069 5.0476  2.1891 6.562627       2.453025  
1 1 1 -8  -3  34 o 11.011  1.2004 1.4414  0.2290  1.5961  0.2798  1.1273  0.3986  12.335  1.1343 9.6868  2.1160 2.647736       2.400880  
1 1 1 -8  -3  35 o 4.2669  1.2463 -0.0303 0.2161  0.3046  0.2613  -0.7553 0.3844  5.3172  1.9165 3.2165  1.5937 2.100653       2.492535  
1 1 1 -8  -3  36 o 6.1600  1.8847 0.2707  0.3328  0.1333  0.3666  0.9149  0.7937  4.8254  2.0825 7.4946  3.1419 -2.669196      3.769376  
1 1 1 -8  -2  1  o 282.536 11.947 813.509 67.454  794.038 93.103  835.023 97.863  279.052 16.682 286.020 17.108 -6.968384      23.89486  
1 1 1 -8  -2  2  o 139.005 5.7951 193.673 16.083  200.970 23.590  187.335 21.985  141.435 8.3397 136.574 8.0487 4.860291       11.59016  
1 1 1 -8  -2  3  o 209.472 6.1758 440.711 25.861  432.620 35.910  449.429 37.274  207.486 8.6536 211.458 8.8135 -3.973068      12.35162  
1 1 1 -8  -2  4  o 132.444 3.8982 175.752 10.325  174.525 14.502  177.013 14.703  131.976 5.4943 132.911 5.5313 -0.9355927     7.796315  
1 1 1 -8  -2  5  o 171.436 5.0575 294.643 17.327  287.810 23.931  302.172 25.120  169.357 7.0653 173.516 7.2384 -4.159225      10.11504  
1 1 1 -8  -2  6  o 84.263  2.5174 71.070  4.2424  71.053  6.0098  71.088  5.9897  84.253  3.5665 84.273  3.5537 -0.2072906E-01 5.034780  
1 1 1 -8  -2  7  o 291.777 8.6709 862.233 50.599  861.459 71.621  863.004 71.496  291.641 12.279 291.913 12.246 -0.2713318     17.34183  
1 1 1 -8  -2  8  o 76.679  2.2671 58.664  3.4675  61.384  5.1348  56.383  4.7014  78.307  3.2786 75.052  3.1321 3.254608       4.534259  
1 1 1 -8  -2  9  o 113.064 3.3648 128.153 7.6077  128.747 10.857  127.579 10.663  113.320 4.7905 112.808 4.7262 0.5112457      6.729510  
1 1 1 -8  -2  10 o 99.450  2.9513 99.104  5.8692  97.812  8.2083  100.456 8.3954  98.788  4.1545 100.112 4.1930 -1.324081      5.902679  
1 1 1 -8  -2  11 o 37.073  1.1774 13.601  0.8664  14.941  1.3283  12.608  1.1431  38.645  1.7186 35.500  1.6099 3.144157       2.354840  
1 1 1 -8  -2  12 o 225.109 9.7163 526.829 43.742  523.523 61.477  530.219 62.252  224.422 13.697 225.797 13.785 -1.375427      19.43254  
1 1 1 -8  -2  13 o 142.876 5.1942 208.395 14.173  212.232 17.699  201.535 23.663  145.015 6.1026 140.737 8.4068 4.278000       10.38831  
1 1 1 -8  -2  14 o 42.277  1.3132 17.887  1.1101  17.442  1.5534  18.351  1.5871  41.741  1.8608 42.814  1.8535 -1.073212      2.626390  
1 1 1 -8  -2  15 o 56.795  1.7106 32.299  1.9415  32.990  2.8142  31.673  2.6819  57.371  2.4527 56.218  2.3853 1.153538       3.421252  
1 1 1 -8  -2  16 o 164.783 6.1872 277.418 18.828  290.927 34.175  271.532 22.560  166.574 10.258 162.993 6.9205 3.580658       12.37446  
1 1 1 -8  -2  17 o 108.004 3.2151 117.929 6.9445  118.642 9.8927  117.236 9.7508  108.321 4.5663 107.688 4.5273 0.6337891      6.430264  
1 1 1 -8  -2  18 o 23.463  1.2820 5.4367  0.5898  5.1408  0.7537  5.9041  0.9472  22.655  1.6635 24.271  1.9513 -1.615940      2.564083  
1 1 1 -8  -2  19 f 78.392  2.3357 61.886  3.6620  61.867  5.1861  61.904  5.1716  78.379  3.3083 78.404  3.2980 -0.2519226E-01 4.671403  
1 1 1 -8  -2  20 o 27.925  1.4527 0.0000  0.0000  ?       ?       7.8135  0.8113  ?       ?      27.925  1.4527 ?              ?         
1 1 1 -8  -2  21 o 23.179  1.4309 0.0000  0.0000  ?       ?       5.3860  0.6633  ?       ?      23.179  1.4309 ?              ?         
1 1 1 -8  -2  22 o 54.597  1.6748 29.979  1.8216  31.556  2.7239  28.704  2.4500  55.874  2.4376 53.321  2.2974 2.553020       3.349606  
1 1 1 -8  -2  23 o 53.503  2.3095 0.0000  0.0000  ?       ?       29.022  2.4713  ?       ?      53.503  2.3095 ?              ?         
1 1 1 -8  -2  24 o 26.237  1.0478 6.7581  0.5412  7.9652  0.8637  5.9775  0.6946  28.109  1.5362 24.364  1.4254 3.744999       2.095639  
1 1 1 -8  -2  25 o 32.212  1.6210 9.6236  0.8190  12.352  1.9815  9.0614  0.8994  34.481  2.8733 29.944  1.5019 4.537645       3.242097  
1 1 1 -8  -2  26 o 10.988  1.7954 1.0066  0.3353  0.7534  0.3756  2.0000  0.7439  8.3994  2.2071 13.577  2.8325 -5.177324      3.590833  
1 1 1 -8  -2  27 o 22.093  1.0288 4.9553  0.4544  4.8374  0.6306  5.0826  0.6552  21.823  1.4448 22.364  1.4649 -0.5415630     2.057558  
1 1 1 -8  -2  28 o 21.229  1.4380 0.0000  0.0000  ?       ?       4.5947  0.6106  ?       ?      21.229  1.4380 ?              ?         
1 1 1 -8  -2  29 o 11.846  1.3794 1.5205  0.3097  1.9322  0.4364  1.1026  0.4397  13.684  1.5946 10.008  2.2513 3.675309       2.758779  
1 1 1 -8  -2  30 o 24.692  1.3021 6.4198  0.6393  6.3236  0.8568  6.5406  0.9601  24.549  1.7451 24.835  1.9329 -0.2857189     2.604148  
1 1 1 -8  -2  31 o 5.9957  1.7701 0.3957  0.2267  0.3957  0.2267  ?       ?       5.9957  1.7701 ?       ?      ?              ?         
1 1 1 -8  -2  32 o 5.3107  2.5535 0.0000  0.0000  ?       ?       -0.7699 0.7923  ?       ?      5.3107  2.5535 ?              ?         
1 1 1 -8  -2  33 o 7.7887  1.2182 0.8725  0.2221  1.2402  0.2618  -0.0737 0.4199  10.875  1.2035 4.7020  2.1184 6.173402       2.436375  
1 1 1 -8  -2  34 o 2.9250  1.4051 -0.2994 0.2386  -0.2994 0.2386  ?       ?       2.9250  1.4051 ?       ?      ?              ?         
1 1 1 -8  -2  35 o 10.159  2.2231 0.0000  0.0000  ?       ?       1.2738  0.4393  ?       ?      10.159  2.2231 ?              ?         
1 1 1 -8  -2  36 o 6.3108  1.8986 0.4701  0.3753  0.5313  0.4047  0.0944  1.0028  6.3862  2.3744 6.2355  2.9634 0.1507163      3.797297  
1 1 1 -8  -1  1  o 248.170 7.3421 618.873 36.395  599.690 49.964  640.558 53.123  244.103 10.234 252.236 10.530 -8.133438      14.68428  
1 1 1 -8  -1  2  o 273.915 11.546 759.481 63.074  727.801 85.439  797.427 93.506  267.757 15.955 280.074 16.693 -12.31711      23.09132  
1 1 1 -8  -1  3  o 331.733 14.076 1126.09 93.378  1115.78 130.941 1136.76 133.200 330.218 19.826 333.247 19.985 -3.028687      28.15132  
1 1 1 -8  -1  4  o 150.484 4.4662 226.958 13.438  228.563 19.256  225.434 18.763  150.999 6.3762 149.969 6.2557 1.030396       8.932480  
1 1 1 -8  -1  5  o 191.749 5.6608 368.514 21.683  357.149 29.786  381.324 31.623  188.620 7.8959 194.878 8.1136 -6.258255      11.32151  
1 1 1 -8  -1  6  o 467.237 14.076 2239.68 131.477 2202.41 182.636 2279.78 189.423 463.323 19.709 471.151 20.102 -7.828217      28.15231  
1 1 1 -8  -1  7  o 277.084 8.2054 775.562 45.471  777.326 64.435  773.812 64.178  277.395 11.614 276.773 11.594 0.6226501      16.41077  
1 1 1 -8  -1  8  o 197.678 5.8368 393.084 23.073  389.442 32.307  396.875 32.963  196.750 8.2102 198.606 8.2986 -1.855942      11.67365  
1 1 1 -8  -1  10 o 86.868  2.5812 75.547  4.4830  74.170  6.2439  77.012  6.4406  86.052  3.6280 87.683  3.6727 -1.631256      5.162435  
1 1 1 -8  -1  11 o 211.963 6.3063 454.522 26.722  446.131 37.131  463.536 38.488  209.957 8.8425 213.969 8.9937 -4.012405      12.61257  
1 1 1 -8  -1  12 o 210.483 6.2792 449.827 26.424  457.641 37.974  442.490 36.794  212.230 8.9464 208.736 8.8135 3.494217       12.55847  
1 1 1 -8  -1  13 o 103.500 4.3521 107.785 8.9883  103.672 12.223  112.627 13.264  101.376 6.0285 105.624 6.2786 -4.248886      8.704235  
1 1 1 -8  -1  14 o 206.232 6.2060 434.747 25.567  423.344 35.143  447.569 37.265  203.439 8.6372 209.026 8.9139 -5.587555      12.41201  
1 1 1 -8  -1  15 o 59.428  1.7871 35.358  2.1224  34.376  2.9304  36.441  3.0781  58.563  2.5019 60.293  2.5526 -1.730457      3.574260  
1 1 1 -8  -1  16 o 115.103 3.4215 133.792 7.8718  131.005 10.905  136.823 11.375  113.865 4.7886 116.341 4.8885 -2.475601      6.843044  
1 1 1 -8  -1  17 o 91.939  2.7387 85.098  5.0310  87.453  7.3102  82.979  6.9346  93.136  3.9245 90.741  3.8211 2.394676       5.477433  
1 1 1 -8  -1  18 o 54.363  2.3146 29.719  2.5146  29.165  3.4748  30.327  3.6434  53.837  3.2272 54.889  3.3189 -1.051971      4.629246  
1 1 1 -8  -1  19 o 90.062  2.6894 81.753  4.8393  79.427  6.6634  84.348  7.0397  88.719  3.7553 91.405  3.8508 -2.685791      5.378772  
1 1 1 -8  -1  20 o 56.455  1.7252 32.051  1.9477  32.001  2.7770  32.099  2.7324  56.409  2.4615 56.501  2.4180 -0.9257507E-01 3.450475  
1 1 1 -8  -1  21 o 60.210  1.8302 36.546  2.2033  36.839  3.1595  36.269  3.0742  60.440  2.6138 59.981  2.5627 0.4594498      3.660480  
1 1 1 -8  -1  22 o 69.625  2.1154 49.141  2.9405  47.150  4.0155  51.443  4.3179  68.125  2.9471 71.125  3.0354 -2.999985      4.230768  
1 1 1 -8  -1  24 o 37.540  1.2442 13.951  0.9230  12.399  1.1980  16.219  1.4480  35.034  1.7097 40.045  1.8080 -5.010563      2.488332  
1 1 1 -8  -1  25 o 39.587  1.7928 16.497  1.2767  15.313  2.3469  16.995  1.5215  38.285  3.0651 40.889  1.8605 -2.604218      3.585550  
1 1 1 -8  -1  26 o 36.478  2.4981 0.0000  0.0000  ?       ?       13.836  1.8225  ?       ?      36.478  2.4981 ?              ?         
1 1 1 -8  -1  27 o 22.695  1.4245 5.2324  0.6466  5.2324  0.6466  ?       ?       22.695  1.4245 ?       ?      ?              ?         
1 1 1 -8  -1  28 o 14.423  1.0930 2.3373  0.2724  2.6302  0.3269  1.6732  0.4923  16.138  1.0130 12.708  1.9371 3.430687       2.185929  
1 1 1 -8  -1  29 o 31.130  1.0848 9.8292  0.6699  11.648  1.0204  8.4519  0.8880  33.631  1.5171 28.629  1.5508 5.001989       2.169503  
1 1 1 -8  -1  30 o 7.2794  1.7623 0.5652  0.3101  0.6486  0.3931  0.4278  0.5046  7.6558  2.3459 6.9030  2.6306 0.7527885      3.524661  
1 1 1 -8  -1  31 o 11.384  2.1538 0.0000  0.0000  ?       ?       1.4801  0.4726  ?       ?      11.384  2.1538 ?              ?         
1 1 1 -8  -1  33 o 5.4658  1.4487 0.3050  0.2163  0.4052  0.2457  -0.0401 0.4561  5.9729  1.8597 4.9588  2.2218 1.014160       2.897440  
1 1 1 -8  -1  34 o 3.6660  1.7928 0.0000  0.0000  ?       ?       -0.6650 0.4386  ?       ?      3.6660  1.7928 ?              ?         
1 1 1 -8  -1  35 o 3.9586  1.7629 -0.0273 0.2832  -0.0273 0.2832  ?       ?       3.9586  1.7629 ?       ?      ?              ?         
1 1 1 -8  0   1  o 175.199 5.1774 307.255 18.111  297.439 24.770  318.533 26.549  172.208 7.1918 178.190 7.4497 -5.982590      10.35472  
1 1 1 -8  0   2  o 364.580 10.842 1346.21 79.014  1321.48 109.663 1372.90 113.944 361.148 15.183 368.012 15.481 -6.864166      21.68345  
1 1 1 -8  0   3  o 238.400 10.030 553.112 46.380  492.058 57.725  664.307 77.903  220.747 13.075 256.052 15.212 -35.30524      20.05921  
1 1 1 -8  0   4  o 285.346 12.026 827.750 68.628  825.341 96.814  830.182 97.298  284.934 16.989 285.759 17.025 -0.8245239     24.05116  
1 1 1 -8  0   5  o 244.583 7.2192 600.698 35.260  581.904 48.277  622.184 51.619  240.516 10.036 248.650 10.380 -8.134186      14.43845  
1 1 1 -8  0   6  o 300.284 8.9002 908.122 53.336  874.632 72.610  947.370 78.604  294.346 12.334 306.222 12.834 -11.87589      17.80033  
1 1 1 -8  0   7  o 568.617 17.386 3370.06 197.689 3333.39 276.733 3408.28 282.506 565.574 24.465 571.660 24.709 -6.086121      34.77175  
1 1 1 -8  0   8  o 109.775 3.2424 120.718 7.1186  120.758 10.098  120.678 10.037  109.793 4.5988 109.757 4.5722 0.3538513E-01  6.484863  
1 1 1 -8  0   9  f 99.259  2.9448 98.594  5.8417  96.065  8.0771  101.368 8.4590  97.928  4.1240 100.591 4.2047 -2.663292      5.889557  
1 1 1 -8  0   10 o 169.672 5.0104 289.542 16.999  285.948 23.737  293.326 24.355  168.598 7.0395 170.746 7.1319 -2.147964      10.02088  
1 1 1 -8  0   11 o 142.732 4.2561 204.809 12.147  205.586 17.370  204.065 16.993  142.990 6.0740 142.474 5.9636 0.5159302      8.512270  
1 1 1 -8  0   12 o 152.196 4.5060 233.320 13.708  228.747 19.011  238.274 19.785  150.656 6.3095 153.737 6.4346 -3.081604      9.011911  
1 1 1 -8  0   13 o 126.162 5.3187 160.297 13.352  171.200 20.145  151.756 17.830  129.910 7.7536 122.413 7.2827 7.496849       10.63746  
1 1 1 -8  0   14 o 84.254  2.4987 71.257  4.2104  71.323  5.9645  71.192  5.9445  84.292  3.5380 84.215  3.5293 0.7707977E-01  4.997336  
1 1 1 -8  0   15 o 68.882  2.0587 47.596  2.8361  47.747  4.0259  47.448  3.9959  68.990  2.9177 68.774  2.9051 0.2156754      4.117377  
1 1 1 -8  0   16 o 51.774  1.5858 26.549  1.6258  29.060  2.5206  24.761  2.1275  53.840  2.3408 49.708  2.1400 4.131405       3.171599  
1 1 1 -8  0   17 f 43.104  1.3831 18.622  1.1921  18.357  1.6956  18.880  1.6763  42.800  1.9809 43.408  1.9308 -0.6085396     2.766238  
1 1 1 -8  0   18 o 81.657  3.4628 67.412  5.6411  70.723  8.3422  64.623  7.6572  83.474  4.9968 79.840  4.7953 3.634125       6.925564  
1 1 1 -8  0   19 f 23.841  1.4692 0.0000  0.0000  ?       ?       5.6920  0.7005  ?       ?      23.841  1.4692 ?              ?         
1 1 1 -8  0   20 o 147.052 4.4905 224.358 13.194  218.703 18.189  230.638 19.168  145.173 6.2646 148.932 6.4352 -3.759262      8.980957  
1 1 1 -8  0   21 o 44.806  1.4292 20.062  1.2766  18.693  1.7235  21.727  1.9003  43.125  1.9982 46.487  2.0439 -3.362453      2.858399  
1 1 1 -8  0   22 o 48.120  1.5283 23.231  1.4666  21.627  1.9849  25.159  2.1764  46.305  2.1433 49.936  2.1792 -3.631439      3.056612  
1 1 1 -8  0   23 o 21.961  1.0793 4.8462  0.4737  4.6620  0.6544  5.0490  0.6865  21.524  1.5201 22.399  1.5324 -0.8745918     2.158516  
1 1 1 -8  0   24 o 27.648  1.5184 0.0000  0.0000  ?       ?       7.7081  0.8396  ?       ?      27.648  1.5184 ?              ?         
1 1 1 -8  0   25 o 5.9734  2.9860 -3.8968 1.4934  -3.8968 1.4934  ?       ?       5.9734  2.9860 ?       ?      ?              ?         
1 1 1 -8  0   26 o 23.878  1.2370 4.4483  0.3998  4.0445  0.4224  7.9331  1.2408  20.039  1.0539 27.717  2.2384 -7.678326      2.474084  
1 1 1 -8  0   27 o 34.843  1.1513 12.379  0.8010  13.385  1.1558  11.449  1.1112  36.218  1.5956 33.468  1.6601 2.749283       2.302572  
1 1 1 -8  0   28 o 28.509  1.0281 8.2004  0.5812  9.8828  0.8700  6.8445  0.7810  31.142  1.3968 25.876  1.5091 5.265694       2.056298  
1 1 1 -8  0   29 o 7.3131  1.7422 0.4905  0.2281  0.4708  0.2442  0.6255  0.6391  6.6057  1.7998 8.0205  2.9835 -1.414870      3.484303  
1 1 1 -8  0   30 o 3.9882  1.9451 0.0000  0.0000  ?       ?       -0.8357 0.5054  ?       ?      3.9882  1.9451 ?              ?         
1 1 1 -8  0   31 o 14.228  1.0416 2.1063  0.2644  2.0681  0.3100  2.2086  0.5067  14.163  1.0944 14.292  1.7726 -0.1288805     2.083169  
1 1 1 -8  0   32 o 11.561  2.6132 0.0000  0.0000  ?       ?       1.6378  0.5901  ?       ?      11.561  2.6132 ?              ?         
1 1 1 -8  0   33 o 10.280  2.4594 0.0000  0.0000  ?       ?       1.3187  0.4996  ?       ?      10.280  2.4594 ?              ?         
1 1 1 -8  0   34 o 13.100  1.9944 0.0000  0.0000  ?       ?       1.9947  0.5225  ?       ?      13.100  1.9944 ?              ?         
1 1 1 -8  0   35 o 6.6114  1.7232 0.5700  0.2969  0.5286  0.3860  0.6300  0.4645  6.4096  2.3275 6.8133  2.5418 -0.4037428     3.446419  
1 1 1 -8  1   1  f 285.790 8.4670 821.951 48.322  797.706 66.183  849.631 70.717  281.326 11.763 290.255 12.182 -8.929108      16.93397  
1 1 1 -8  1   2  o 153.627 4.5249 235.916 13.873  227.262 18.884  246.062 20.447  150.582 6.2703 156.672 6.5255 -6.089859      9.049807  
1 1 1 -8  1   3  f 50.395  2.1499 21.268  1.8845  17.693  2.1235  34.522  4.0888  42.055  2.5246 58.735  3.4807 -16.68016      4.299870  
1 1 1 -8  1   4  o 265.560 11.175 714.135 59.277  737.321 86.487  693.593 81.405  269.561 16.042 261.558 15.561 8.003540       22.34981  
1 1 1 -8  1   5  o 132.694 3.9027 176.385 10.357  176.845 14.687  175.931 14.608  132.866 5.5270 132.523 5.5116 0.3430481      7.805433  
1 1 1 -8  1   6  o 381.932 11.380 1481.63 86.929  1475.02 122.368 1488.37 123.511 381.086 16.055 382.778 16.134 -1.691559      22.76090  
1 1 1 -8  1   7  o 320.483 9.5166 1039.80 60.998  1042.05 86.433  1037.56 86.095  320.826 13.470 320.140 13.446 0.6857300      19.03312  
1 1 1 -8  1   8  f 350.243 10.458 1248.42 73.247  1262.89 104.765 1234.59 102.447 352.193 14.873 348.293 14.707 3.899231       20.91665  
1 1 1 -8  1   9  o 394.367 11.895 1599.05 93.784  1626.07 134.890 1573.77 130.481 397.495 16.968 391.239 16.675 6.255737       23.79002  
1 1 1 -8  1   10 o 166.329 4.9755 277.918 16.529  285.347 24.120  271.340 22.697  168.404 7.1613 164.254 6.9092 4.150604       9.950955  
1 1 1 -8  1   11 o 237.628 7.0794 571.572 33.570  596.266 49.503  550.546 45.678  242.294 10.216 232.962 9.8037 9.332336       14.15871  
1 1 1 -8  1   12 o 103.200 3.0524 106.626 6.2875  110.985 9.2527  102.886 8.5703  105.147 4.3999 101.253 4.2321 3.894814       6.104897  
1 1 1 -8  1   13 o 37.630  1.7874 13.033  1.2550  17.459  2.3405  11.247  1.4869  41.744  2.8034 33.516  2.2182 8.228077       3.574822  
1 1 1 -8  1   14 f 52.147  1.5911 27.222  1.6589  26.607  2.3130  27.874  2.3806  51.541  2.2438 52.753  2.2563 -1.212635      3.182124  
1 1 1 -8  1   15 o 52.949  1.6214 27.952  1.7099  29.566  2.5619  26.655  2.2962  54.317  2.3582 51.580  2.2259 2.737164       3.242814  
1 1 1 -8  1   16 o 75.275  2.2524 56.871  3.3878  58.245  4.9205  55.634  4.6713  76.132  3.2315 74.417  3.1386 1.715500       4.504876  
1 1 1 -8  1   17 f 29.762  1.1214 8.2110  0.6385  11.313  1.1216  6.7233  0.7767  33.610  1.6686 25.914  1.4986 7.696552       2.242774  
1 1 1 -8  1   18 f 51.783  3.1269 26.971  3.2384  26.971  3.2384  ?       ?       51.783  3.1269 ?       ?      ?              ?         
1 1 1 -8  1   19 o 62.300  1.8957 38.868  2.3568  36.944  3.2043  41.136  3.4785  60.631  2.6424 63.970  2.7189 -3.338425      3.791396  
1 1 1 -8  1   20 o 91.378  2.7559 84.742  5.0360  83.376  7.0522  86.164  7.1938  90.629  3.8907 92.127  3.9043 -1.498367      5.511876  
1 1 1 -8  1   21 o 28.569  1.1574 8.0712  0.6549  9.0612  1.0158  7.3670  0.8567  30.042  1.6907 27.095  1.5810 2.947092       2.314723  
1 1 1 -8  1   22 o 72.018  2.1970 52.839  3.1637  51.803  4.4182  53.930  4.5325  71.297  3.0984 72.739  3.1156 -1.441750      4.393959  
1 1 1 -8  1   23 o 44.850  1.4427 20.340  1.2937  19.720  1.8063  20.994  1.8539  44.147  2.0457 45.553  2.0349 -1.406010      2.885437  
1 1 1 -8  1   24 o 23.841  0.9329 5.4960  0.4181  5.1011  0.5030  6.3788  0.7521  22.532  1.1161 25.149  1.4952 -2.617067      1.865792  
1 1 1 -8  1   25 o 30.369  1.4543 8.9098  0.8278  8.0679  0.9899  10.867  1.5095  28.194  1.7556 32.544  2.3192 -4.350000      2.908688  
1 1 1 -8  1   26 o 9.5196  1.2717 1.4010  0.2649  1.9874  0.3055  -0.3739 0.5315  14.043  1.0878 4.9965  2.2991 9.046276       2.543472  
1 1 1 -8  1   27 o 23.664  1.1507 5.6588  0.5446  5.6588  0.5446  ?       ?       23.664  1.1507 ?       ?      ?              ?         
1 1 1 -8  1   28 o 12.242  2.3150 0.0000  0.0000  ?       ?       1.6230  0.5462  ?       ?      12.242  2.3150 ?              ?         
1 1 1 -8  1   29 f 24.881  2.0477 0.0000  0.0000  ?       ?       6.5713  1.0190  ?       ?      24.881  2.0477 ?              ?         
1 1 1 -8  1   30 o 13.155  2.0558 0.0000  0.0000  ?       ?       1.8566  0.5409  ?       ?      13.155  2.0558 ?              ?         
1 1 1 -8  1   31 o 10.464  1.4614 1.5609  0.2600  1.8666  0.3005  0.6501  0.5186  13.433  1.1184 7.4955  2.7003 5.937048       2.922735  
1 1 1 -8  1   32 o 11.297  1.4186 1.9011  0.2931  2.6486  0.3607  0.4496  0.5027  15.960  1.1301 6.6342  2.6024 9.325972       2.837221  
1 1 1 -8  1   33 o 9.2305  1.3958 0.7535  0.2391  0.4421  0.2748  1.7239  0.4851  6.1791  1.9732 12.282  1.9748 -6.102961      2.791641  
1 1 1 -8  1   34 o 12.434  2.0289 0.0000  0.0000  ?       ?       1.8386  0.5045  ?       ?      12.434  2.0289 ?              ?         
1 1 1 -8  1   35 o 6.9554  1.5065 0.6731  0.3611  1.1626  0.3888  -2.3978 0.9738  9.6232  2.0791 4.2876  2.1808 5.335592       3.013051  
1 1 1 -8  2   1  o 113.323 3.3331 128.501 7.5505  131.068 10.891  126.126 10.477  114.410 4.7594 112.235 4.6676 2.175194       6.666224  
1 1 1 -8  2   2  o 190.188 5.6142 362.843 21.346  356.656 29.666  369.485 30.738  188.514 7.8683 191.862 8.0105 -3.347855      11.22842  
1 1 1 -8  2   3  o 109.406 3.8836 121.898 8.3249  108.029 12.683  132.398 11.035  103.825 6.1077 114.988 4.7983 -11.16302      7.767127  
1 1 1 -8  2   4  o 395.446 16.932 1614.54 133.882 1638.58 192.015 1591.79 186.771 398.225 24.109 392.668 23.782 5.557190       33.86496  
1 1 1 -8  2   5  o 521.178 15.735 2787.02 163.700 2897.89 240.680 2691.58 223.308 530.518 22.683 511.838 21.814 18.67926       31.47069  
1 1 1 -8  2   6  o 138.959 4.0904 193.163 11.353  199.521 16.578  187.549 15.579  141.104 5.8744 136.814 5.6936 4.290100       8.180767  
1 1 1 -8  2   7  o 295.983 8.7776 884.370 51.912  907.661 75.387  863.365 71.590  299.643 12.579 292.323 12.245 7.320190       17.55511  
1 1 1 -8  2   8  o 210.404 6.2395 444.578 26.210  461.722 38.477  429.737 35.800  214.155 8.9834 206.653 8.6618 7.501953       12.47908  
1 1 1 -8  2   9  o 94.818  2.8059 89.560  5.2976  95.096  7.9534  85.145  7.1024  97.433  4.0815 92.203  3.8515 5.229942       5.611814  
1 1 1 -8  2   10 o 109.304 3.2355 119.590 7.0638  123.362 10.309  116.253 9.6981  110.921 4.6472 107.686 4.5029 3.234695       6.470926  
1 1 1 -8  2   11 o 42.824  1.3796 18.112  1.1689  19.929  1.8201  16.837  1.5249  44.627  2.0393 41.022  1.8587 3.605415       2.759219  
1 1 1 -8  2   12 o 149.970 4.4429 226.585 13.318  231.435 19.235  222.119 18.459  151.498 6.3482 148.442 6.2176 3.055283       8.885842  
1 1 1 -8  2   13 o 58.310  2.5179 33.927  2.9274  31.836  3.9557  36.459  4.3526  56.337  3.5107 60.283  3.6101 -3.946415      5.035725  
1 1 1 -8  2   14 o 106.647 3.1710 114.422 6.7598  116.483 9.7556  112.520 9.3754  107.561 4.5349 105.732 4.4336 1.829697       6.342066  
1 1 1 -8  2   15 o 28.309  2.0021 8.0267  1.1335  8.0267  1.1335  ?       ?       28.309  2.0021 ?       ?      ?              ?         
1 1 1 -8  2   16 o 45.189  1.4412 20.291  1.2966  18.675  1.7360  22.330  1.9501  43.172  2.0105 47.206  2.0656 -4.033695      2.882492  
1 1 1 -8  2   17 o 58.690  1.7904 34.286  2.0873  36.915  3.1815  32.299  2.7657  60.641  2.6232 56.738  2.4373 3.902836       3.580729  
1 1 1 -8  2   18 o 134.852 8.2323 189.030 22.203  189.030 22.203  ?       ?       134.852 8.2323 ?       ?      ?              ?         
1 1 1 -8  2   19 o 40.563  1.3529 16.497  1.0972  15.941  1.5407  17.069  1.5629  39.868  1.9323 41.257  1.8941 -1.388821      2.705779  
1 1 1 -8  2   20 o 48.184  2.1246 0.0000  0.0000  ?       ?       23.326  2.0474  ?       ?      48.184  2.1246 ?              ?         
1 1 1 -8  2   21 o 62.387  1.8813 39.352  2.3472  39.483  3.3027  39.218  3.3366  62.497  2.6423 62.278  2.6788 0.2191353      3.762638  
1 1 1 -8  2   22 o 17.021  1.0780 3.0082  0.3162  3.1096  0.3676  2.7198  0.6199  17.613  1.0435 16.429  1.8867 1.184471       2.156061  
1 1 1 -8  2   23 o 48.220  1.4883 23.450  1.4317  25.128  2.1183  22.038  1.9426  49.794  2.1270 46.645  2.0824 3.149910       2.976635  
1 1 1 -8  2   24 o 47.272  1.4663 22.700  1.3825  22.223  1.8790  23.263  2.0413  46.756  2.0094 47.787  2.1359 -1.030361      2.932528  
1 1 1 -8  2   25 o 24.286  1.3617 6.1159  0.6378  6.4567  0.8157  5.5797  1.0230  25.240  1.6158 23.333  2.1922 1.907125       2.723340  
1 1 1 -8  2   26 o 36.337  1.1937 13.436  0.8619  13.288  1.1527  13.625  1.2980  36.146  1.5946 36.529  1.7767 -0.3825760     2.387305  
1 1 1 -8  2   27 o 22.014  0.9940 5.0443  0.4246  5.5722  0.5570  4.3126  0.6558  23.472  1.1866 20.556  1.5952 2.915865       1.988087  
1 1 1 -8  2   28 o 26.972  1.0329 7.4945  0.5484  7.7620  0.7230  7.1320  0.8417  27.603  1.3097 26.341  1.5976 1.261883       2.065831  
1 1 1 -8  2   29 o 13.503  1.7804 2.1954  0.4446  2.7148  0.5744  1.4191  0.7021  16.079  1.7860 10.927  3.0805 5.151827       3.560810  
1 1 1 -8  2   30 o 6.0092  1.4063 0.3812  0.2399  0.6198  0.2698  -0.5195 0.5242  7.4920  1.8168 4.5264  2.1471 2.965533       2.812589  
1 1 1 -8  2   31 o 13.104  1.2990 1.9779  0.2785  2.0635  0.3241  1.7362  0.5444  14.092  1.1498 12.116  2.3296 1.976808       2.597919  
1 1 1 -8  2   32 o 15.274  1.4075 2.9018  0.3512  4.5755  0.4926  1.1705  0.5010  20.913  1.1777 9.6359  2.5568 11.27696       2.814987  
1 1 1 -8  2   33 o 8.0742  2.6108 0.0000  0.0000  ?       ?       0.8482  0.4800  ?       ?      8.0742  2.6108 ?              ?         
1 1 1 -8  2   34 o 16.077  1.1788 3.1225  0.3420  3.7573  0.4379  2.1305  0.5474  18.801  1.1646 13.353  2.0499 5.448699       2.357606  
1 1 1 -8  2   35 f 4.4518  1.4820 -0.2281 0.3383  0.0937  0.3622  -2.4276 0.9472  4.6980  2.0491 4.2056  2.1416 0.4924011      2.964006  
1 1 1 -8  3   1  o 225.845 6.6580 512.259 30.053  523.512 43.467  501.952 41.599  228.206 9.5236 223.484 9.3069 4.722458       13.31603  
1 1 1 -8  3   2  o 204.456 6.0302 419.635 24.651  426.101 35.370  413.528 34.376  205.982 8.5857 202.931 8.4699 3.050278       12.06039  
1 1 1 -8  3   3  o 263.692 11.106 694.737 57.880  772.336 90.602  641.233 75.233  275.773 16.427 251.611 14.950 24.16277       22.21154  
1 1 1 -8  3   4  o 355.866 15.136 1298.49 107.658 1327.97 155.710 1271.49 149.013 359.629 21.649 352.103 21.160 7.525269       30.27256  
1 1 1 -8  3   5  o 412.966 12.335 1733.27 101.766 1784.03 148.123 1687.89 140.054 418.582 17.693 407.351 17.191 11.23077       24.66944  
1 1 1 -8  3   6  o 72.708  2.1823 52.206  3.1399  57.512  4.8860  48.473  4.0981  75.812  3.2224 69.604  2.9439 6.208282       4.364694  
1 1 1 -8  3   7  o 122.744 3.6238 150.551 8.8775  156.846 13.073  145.165 12.093  125.114 5.2245 120.374 5.0232 4.739723       7.247610  
1 1 1 -8  3   8  o 190.339 5.6169 363.405 21.339  378.326 31.399  350.599 29.089  193.940 8.0951 186.738 7.7888 7.201614       11.23372  
1 1 1 -8  3   9  o 198.986 5.8926 397.756 23.394  415.486 34.558  382.759 31.784  203.035 8.5105 194.937 8.1524 8.097351       11.78514  
1 1 1 -8  3   10 o 122.738 3.6266 149.961 8.8461  161.506 13.452  141.164 11.742  126.853 5.3023 118.623 4.9493 8.229439       7.253229  
1 1 1 -8  3   11 o 155.867 4.6202 243.514 14.346  257.663 21.468  232.098 19.283  159.907 6.7125 151.827 6.3504 8.079391       9.240442  
1 1 1 -8  3   12 o 115.172 4.8468 133.016 11.096  142.882 16.846  125.455 14.748  118.876 7.0854 111.469 6.6153 7.406487       9.693577  
1 1 1 -8  3   13 o 127.560 4.6082 166.714 11.346  173.517 14.453  155.790 18.314  131.198 5.5081 123.921 7.3894 7.277626       9.216410  
1 1 1 -8  3   14 o 72.351  2.1859 52.524  3.1628  52.355  4.4922  52.690  4.4539  72.234  3.1095 72.468  3.0730 -0.2338791     4.371742  
1 1 1 -8  3   15 o 89.798  3.7782 0.0000  0.0000  ?       ?       81.115  6.7854  ?       ?      89.798  3.7782 ?              ?         
1 1 1 -8  3   16 o 56.406  1.7374 31.297  1.9308  35.435  3.0663  28.579  2.4854  59.427  2.5799 53.386  2.3277 6.041702       3.474815  
1 1 1 -8  3   17 o 31.833  1.6342 9.9201  1.0117  9.1893  1.2699  11.190  1.6741  30.275  2.0972 33.391  2.5068 -3.115519      3.268407  
1 1 1 -8  3   18 o 38.811  1.5908 15.619  1.1610  16.806  1.4497  13.498  1.9387  40.957  1.7698 36.664  2.6439 4.293396       3.181557  
1 1 1 -8  3   19 o 36.956  1.2189 13.703  0.8953  13.785  1.2030  13.601  1.3405  37.085  1.6219 36.827  1.8200 0.2581291      2.437830  
1 1 1 -8  3   20 o 40.616  1.2879 16.542  1.0421  16.380  1.4090  16.737  1.5481  40.404  1.7437 40.828  1.8959 -0.4249153     2.575833  
1 1 1 -8  3   21 o 14.237  1.0651 2.0309  0.3033  2.0309  0.3033  ?       ?       14.237  1.0651 ?       ?      ?              ?         
1 1 1 -8  3   22 o 47.802  1.4791 23.038  1.4093  22.458  1.9063  23.737  2.0928  47.157  2.0213 48.448  2.1599 -1.290951      2.958144  
1 1 1 -8  3   23 o 21.307  0.9971 4.2913  0.3839  3.9591  0.4470  5.2245  0.7493  19.857  1.1256 22.758  1.6462 -2.901020      1.994211  
1 1 1 -8  3   24 o 18.945  1.5874 3.2170  0.5023  7.0521  0.8891  1.4190  0.6088  26.387  1.6847 11.504  2.6910 14.88258       3.174887  
1 1 1 -8  3   25 o 38.196  1.5383 15.344  1.1195  16.294  1.4138  13.748  1.8330  39.995  1.7675 36.396  2.5181 3.599041       3.076526  
1 1 1 -8  3   26 o 35.861  1.1918 13.138  0.8537  13.840  1.2034  12.427  1.2111  36.848  1.6330 34.875  1.7364 1.973454       2.383611  
1 1 1 -8  3   27 o 20.440  1.1335 4.5358  0.4284  5.1602  0.5392  3.4665  0.7056  22.569  1.1945 18.310  1.9267 4.258814       2.266900  
1 1 1 -8  3   28 o 5.3221  1.4302 0.1663  0.2532  0.4388  0.2696  -1.8758 0.7380  6.4326  1.9372 4.2117  2.1044 2.220963       2.860344  
1 1 1 -8  3   29 o 10.066  1.6413 0.8917  0.4209  2.3373  0.6482  -0.1625 0.5535  14.722  2.2014 5.4101  2.4350 9.311588       3.282622  
1 1 1 -8  3   31 o 20.404  1.7329 5.5696  0.5326  6.5465  0.6341  3.2271  0.9819  25.049  1.2656 15.759  3.2265 9.290395       3.465835  
1 1 1 -8  3   32 o 3.9216  1.3234 -0.2723 0.2361  -0.2441 0.2657  -0.3779 0.5142  3.2888  1.5482 4.5543  2.1467 -1.265433      2.646734  
1 1 1 -8  3   33 o 16.223  1.2346 2.7858  0.4006  2.7858  0.4006  ?       ?       16.223  1.2346 ?       ?      ?              ?         
1 1 1 -8  3   34 o 6.6404  1.7850 0.4769  0.3047  0.3710  0.3631  0.7288  0.5600  5.8564  2.2315 7.4245  2.7866 -1.568160      3.569982  
1 1 1 -8  4   1  o 264.445 7.8283 703.794 41.381  716.690 59.696  691.866 57.413  266.755 11.189 262.134 10.951 4.621216       15.65660  
1 1 1 -8  4   2  o 189.575 5.5863 360.598 21.177  364.677 30.274  356.690 29.633  190.621 7.9410 188.529 7.8591 2.092072       11.17253  
1 1 1 -8  4   3  o 308.437 13.042 967.649 80.312  1005.25 117.871 935.064 109.723 313.911 18.775 302.963 18.108 10.94885       26.08442  
1 1 1 -8  4   4  o 228.697 6.7651 525.321 30.920  537.100 44.778  514.587 42.747  231.130 9.6868 226.264 9.4463 4.866104       13.53026  
1 1 1 -8  4   6  o 271.704 8.0418 743.607 43.652  766.128 63.545  723.483 60.069  275.561 11.530 267.847 11.213 7.714783       16.08356  
1 1 1 -8  4   7  o 341.862 10.193 1186.57 69.618  1220.43 101.247 1156.19 95.882  346.405 14.614 337.318 14.212 9.086792       20.38532  
1 1 1 -8  4   8  o 193.322 5.7476 375.188 22.173  390.193 32.690  362.402 30.175  196.866 8.3026 189.779 7.9501 7.087143       11.49511  
1 1 1 -8  4   9  o 245.757 7.3033 610.052 35.829  634.497 52.651  588.968 48.898  250.275 10.519 241.240 10.135 9.035904       14.60656  
1 1 1 -8  4   10 f 204.062 6.0574 419.026 24.638  441.880 36.705  400.284 33.240  209.051 8.7790 199.073 8.3486 9.977936       12.11486  
1 1 1 -8  4   11 o 190.812 5.6689 367.589 21.589  382.934 31.790  354.455 29.411  194.452 8.1742 187.172 7.8566 7.280609       11.33773  
1 1 1 -8  4   12 o 166.545 7.0757 282.798 23.495  297.865 34.934  270.354 31.747  170.487 10.245 162.604 9.7621 7.882629       14.15147  
1 1 1 -8  4   13 o 173.286 5.1768 302.890 17.840  324.941 27.014  285.834 23.757  178.751 7.5562 167.822 7.0781 10.92944       10.35358  
1 1 1 -8  4   14 o 61.510  1.8455 37.757  2.2632  40.064  3.3663  35.854  3.0573  63.213  2.6626 59.806  2.5561 3.407619       3.690948  
1 1 1 -8  4   15 o 135.795 4.9787 189.790 12.883  184.189 21.614  192.875 16.044  133.761 8.0793 137.830 5.8202 -4.069550      9.957352  
1 1 1 -8  4   16 o 92.846  2.7641 85.744  5.0802  94.860  7.8946  79.301  6.6369  96.970  4.0706 88.722  3.7403 8.248215       5.528105  
1 1 1 -8  4   17 o 34.481  1.7171 11.951  1.1767  12.118  1.5845  11.747  1.7572  34.757  2.2795 34.206  2.5685 0.5507011      3.434131  
1 1 1 -8  4   18 o 64.576  1.9387 41.907  2.5037  42.181  3.5339  41.631  3.5478  64.790  2.7272 64.363  2.7561 0.4267654      3.877325  
1 1 1 -8  4   19 o 51.849  1.5894 26.749  1.6327  25.211  2.1426  28.878  2.5213  50.101  2.1383 53.597  2.3521 -3.495655      3.178769  
1 1 1 -8  4   20 o 79.071  2.3787 63.335  3.7584  65.436  5.4575  61.439  5.1835  80.306  3.3979 77.837  3.3297 2.468910       4.757412  
1 1 1 -8  4   21 o 43.035  1.3601 18.654  1.1685  18.752  1.6067  18.544  1.7023  43.164  1.8612 42.905  1.9838 0.2590752      2.720213  
1 1 1 -8  4   22 o 53.669  1.6594 29.203  1.7802  30.395  2.5647  28.095  2.4731  54.727  2.3432 52.612  2.3503 2.114349       3.318818  
1 1 1 -8  4   23 o 16.320  1.1181 2.4159  0.2987  2.2382  0.3316  3.1800  0.6875  14.927  1.1108 17.713  1.9408 -2.785280      2.236148  
1 1 1 -8  4   24 o 24.347  1.4193 6.1497  0.6504  6.3841  0.8044  5.7072  1.1053  25.113  1.6017 23.581  2.3436 1.531521       2.838615  
1 1 1 -8  4   25 o 15.403  2.1143 0.0000  0.0000  ?       ?       2.4416  0.6513  ?       ?      15.403  2.1143 ?              ?         
1 1 1 -8  4   26 o 38.260  1.2724 14.948  0.9710  16.538  1.4253  13.571  1.3264  40.163  1.7744 36.357  1.8242 3.806503       2.544809  
1 1 1 -8  4   28 o 5.4881  1.7986 -0.4866 0.4520  -0.6983 0.5694  -0.1260 0.7432  4.5707  2.1896 6.4054  2.8541 -1.834721      3.597230  
1 1 1 -8  4   29 o 10.070  1.5144 0.7911  0.2452  0.5715  0.2690  1.8678  0.5957  7.2240  1.8530 12.917  2.3959 -5.692791      3.028840  
1 1 1 -8  4   30 f 9.6629  1.4503 0.5978  0.2264  0.3551  0.2442  2.0845  0.6045  5.7314  1.8630 13.595  2.2232 -7.863184      2.900620  
1 1 1 -8  4   31 o 9.5414  1.8800 0.8556  0.2646  0.7581  0.2808  1.6249  0.7891  8.2184  1.7596 10.864  3.3229 -2.645988      3.760000  
1 1 1 -8  4   32 o 6.3920  1.6771 0.4457  0.2617  0.4573  0.2986  0.4073  0.5431  6.2916  2.0602 6.4923  2.6470 -0.2006693     3.354267  
1 1 1 -8  4   33 f 6.9857  1.7360 0.5084  0.2542  0.4153  0.2842  0.8801  0.5679  5.9761  2.0100 7.9954  2.8312 -2.019321      3.472090  
1 1 1 -8  4   34 o 6.3556  1.6378 0.5300  0.3451  0.8221  0.3685  -1.5611 0.9859  7.9153  2.2316 4.7958  2.3979 3.119507       3.275654  
1 1 1 -8  5   1  o 181.903 5.3589 331.313 19.465  320.854 26.642  343.289 28.508  178.840 7.4486 184.966 7.7063 -6.126053      10.71770  
1 1 1 -8  5   2  o 539.819 23.844 3104.44 257.426 3114.19 365.312 3094.83 362.811 540.594 33.788 539.043 33.653 1.551086       47.68831  
1 1 1 -8  5   3  o 447.344 13.391 2042.72 119.798 2059.22 170.767 2026.74 168.103 449.085 19.013 445.602 18.862 3.482941       26.78207  
1 1 1 -8  5   4  o 170.645 7.1920 0.0000  0.0000  ?       ?       292.107 24.545  ?       ?      170.645 7.1920 ?              ?         
1 1 1 -8  5   5  o 162.630 4.7916 263.740 15.514  280.959 23.318  250.064 20.782  167.351 6.9669 157.909 6.5803 9.441956       9.583217  
1 1 1 -8  5   6  o 101.064 2.9819 101.453 5.9906  109.548 9.0984  95.258  7.9593  104.590 4.3496 97.539  4.0801 7.051544       5.963711  
1 1 1 -8  5   7  o 302.463 9.0082 928.446 54.491  933.010 77.419  923.966 76.711  303.190 12.767 301.736 12.712 1.453613       18.01637  
1 1 1 -8  5   8  o 104.204 3.0827 106.491 6.3181  121.391 10.104  96.924  8.0962  110.050 4.5906 98.359  4.1157 11.69144       6.165407  
1 1 1 -8  5   9  o 65.513  1.9560 42.295  2.5306  39.043  3.2811  47.068  3.9756  62.457  2.6267 68.569  2.8990 -6.112171      3.912017  
1 1 1 -8  5   10 o 150.658 4.4589 228.257 13.425  223.092 18.545  233.942 19.458  148.881 6.2282 152.434 6.3825 -3.552612      8.917769  
1 1 1 -8  5   11 o 213.619 9.1899 472.839 39.252  479.553 56.289  466.483 54.765  215.041 13.088 212.196 12.904 2.844940       18.37977  
1 1 1 -8  5   12 o 168.531 5.0174 287.696 16.911  288.388 23.993  287.013 23.840  168.728 7.1100 168.334 7.0813 0.3938904      10.03480  
1 1 1 -8  5   13 o 166.536 4.9718 281.796 16.549  276.228 22.922  287.858 23.918  164.850 6.9523 168.222 7.1091 -3.372528      9.943519  
1 1 1 -8  5   14 o 172.125 5.1666 301.364 17.729  288.325 23.949  317.174 26.372  168.111 7.1229 176.139 7.4860 -8.027603      10.33328  
1 1 1 -8  5   15 f 170.531 5.1354 298.013 17.499  306.173 25.401  290.641 24.143  172.696 7.3542 168.366 7.1696 4.329239       10.27074  
1 1 1 -8  5   16 o 36.356  1.8229 12.872  1.3054  16.241  2.0549  10.593  1.6902  40.226  2.5542 32.485  2.6015 7.740654       3.645760  
1 1 1 -8  5   17 o 102.357 3.0494 105.517 6.2254  110.943 9.2258  100.980 8.4354  104.741 4.4041 99.973  4.2188 4.767395       6.098723  
1 1 1 -8  5   18 o 183.273 5.6468 352.659 20.695  357.063 29.591  348.442 28.953  184.348 8.0259 182.197 7.9454 2.151489       11.29357  
1 1 1 -8  5   19 o 65.778  1.9841 43.617  2.6091  43.365  3.6330  43.885  3.7493  65.589  2.7695 65.967  2.8418 -0.3779678     3.968153  
1 1 1 -8  5   20 o 42.300  1.3493 17.804  1.1267  16.885  1.4638  19.140  1.7647  40.990  1.7856 43.611  2.0233 -2.620659      2.698532  
1 1 1 -8  5   21 o 34.614  1.1885 12.049  0.8169  12.009  1.0913  12.100  1.2320  34.561  1.5789 34.667  1.7768 -0.1057587     2.376955  
1 1 1 -8  5   22 o 61.375  1.8885 38.392  2.3158  40.050  3.3696  36.908  3.1879  62.619  2.6905 60.131  2.6509 2.488224       3.777040  
1 1 1 -8  5   23 o 15.190  1.4264 1.9008  0.3292  1.7007  0.3556  3.1005  0.8705  12.992  1.3684 17.389  2.5031 -4.396897      2.852707  
1 1 1 -8  5   24 o 23.426  1.2933 5.4057  0.5046  5.2688  0.5696  5.9049  1.0875  22.864  1.2457 23.988  2.2668 -1.124426      2.586562  
1 1 1 -8  5   25 o 51.579  1.6269 27.429  1.6745  29.274  2.4710  25.862  2.2771  53.159  2.3241 49.999  2.2771 3.159435       3.253726  
1 1 1 -8  5   26 o 6.1698  1.5144 0.3905  0.2332  0.5352  0.2496  -0.6050 0.6545  7.0901  1.7649 5.2495  2.4615 1.840683       3.028831  
1 1 1 -8  5   27 o 9.3992  1.8635 0.9397  0.2523  0.9543  0.2634  0.7783  0.8762  9.6737  1.3616 9.1248  3.4694 0.5488939      3.727033  
1 1 1 -8  5   28 o 10.384  1.4857 0.3359  0.4822  3.0601  0.7545  -1.5455 0.6270  16.853  2.2385 3.9157  1.9542 12.93719       2.971474  
1 1 1 -8  5   30 o 2.8897  1.4163 -0.5004 0.2776  -0.5004 0.2776  ?       ?       2.8897  1.4163 ?       ?      ?              ?         
1 1 1 -8  5   31 o 10.818  1.6272 1.8687  0.3151  2.1772  0.3492  0.5178  0.7307  14.412  1.2114 7.2233  3.0206 7.189027       3.254472  
1 1 1 -8  5   32 f 6.9839  2.0116 0.5803  0.2963  0.5803  0.2963  ?       ?       6.9839  2.0116 ?       ?      ?              ?         
1 1 1 -8  5   33 o 7.2173  1.7990 0.7584  0.3466  0.9028  0.3746  -0.1012 0.9141  8.4134  2.2010 6.0212  2.8462 2.392102       3.597966  
1 1 1 -8  5   34 o 4.3684  1.4801 -0.3002 0.2732  -0.3965 0.3046  0.0957  0.6173  3.1807  1.5405 5.5562  2.5278 -2.375460      2.960197  
1 1 1 -8  6   1  o 190.311 7.9669 360.616 30.041  395.970 46.463  335.219 39.379  198.171 11.723 182.451 10.792 15.72028       15.93385  
1 1 1 -8  6   2  o 59.762  2.1463 36.227  2.5284  41.824  3.5008  30.125  3.6555  64.657  2.7073 54.868  3.3312 9.788723       4.292577  
1 1 1 -8  6   3  o 123.145 3.6311 150.158 8.8637  164.624 13.678  139.686 11.638  128.191 5.3350 118.099 4.9272 10.09222       7.262210  
1 1 1 -8  6   4  o 224.693 6.6383 507.839 29.829  503.638 41.842  512.180 42.535  223.754 9.3499 225.633 9.4257 -1.878647      13.27652  
1 1 1 -8  6   5  o 274.896 8.1421 760.332 44.625  800.434 66.342  727.194 60.307  281.423 11.787 268.368 11.236 13.05466       16.28411  
1 1 1 -8  6   6  o 141.255 4.1678 199.940 11.764  195.177 16.239  205.200 17.067  139.492 5.8206 143.018 5.9666 -3.525803      8.335507  
1 1 1 -8  6   7  o 87.375  2.5810 76.103  4.4950  80.536  6.7003  72.475  6.0613  89.675  3.7359 85.075  3.5624 4.600243       5.162078  
1 1 1 -8  6   8  o 138.478 4.0849 192.533 11.313  194.136 16.126  190.979 15.874  139.044 5.7989 137.913 5.7550 1.130981       8.169891  
1 1 1 -8  6   9  o 301.423 9.0682 930.865 54.639  949.925 78.808  913.222 75.822  304.320 12.948 298.526 12.699 5.794556       18.13641  
1 1 1 -8  6   10 o 30.636  1.4305 9.4264  0.8729  9.8751  1.2005  8.9230  1.2715  31.413  1.9108 29.858  2.1292 1.555182       2.860918  
1 1 1 -8  6   11 o 137.760 4.0843 191.296 11.253  190.942 15.875  191.654 15.954  137.634 5.7670 137.887 5.7851 -0.2528687     8.168570  
1 1 1 -8  6   12 o 117.367 3.4782 138.755 8.1645  139.220 11.568  138.294 11.524  117.563 4.9201 117.172 4.9177 0.3910446      6.956403  
1 1 1 -8  6   13 o 20.637  1.0494 3.8262  0.3897  3.3416  0.4494  5.2954  0.7825  18.275  1.2295 22.999  1.7011 -4.724398      2.098881  
1 1 1 -8  6   14 o 163.173 4.8942 271.962 15.972  273.407 22.695  270.544 22.481  163.595 6.9365 162.751 6.9065 0.8437347      9.788486  
1 1 1 -8  6   15 o 65.677  2.8268 41.995  3.6218  50.351  5.9791  37.152  4.5519  70.626  4.2329 60.728  3.7477 9.897503       5.653617  
1 1 1 -8  6   16 o 146.066 5.4332 222.222 15.090  216.299 25.414  225.447 18.755  143.746 8.8398 148.385 6.3196 -4.639008      10.86642  
1 1 1 -8  6   17 o 177.896 5.4172 327.941 19.268  333.234 27.657  322.949 26.860  179.246 7.7147 176.546 7.6071 2.700165       10.83441  
1 1 1 -8  6   18 o 83.385  2.4982 70.228  4.1622  72.569  6.0515  68.127  5.7339  84.691  3.5727 82.079  3.4929 2.611732       4.996436  
1 1 1 -8  6   19 o 34.155  1.1952 11.760  0.8101  12.197  1.0920  11.224  1.2080  34.873  1.5656 33.438  1.8064 1.435379       2.390424  
1 1 1 -8  6   20 o 11.481  1.3084 1.3223  0.3005  1.3223  0.3005  ?       ?       11.481  1.3084 ?       ?      ?              ?         
1 1 1 -8  6   21 o 82.610  2.5243 70.413  4.1684  72.206  6.0178  68.759  5.7794  83.599  3.5992 81.622  3.5404 1.977402       5.048605  
1 1 1 -8  6   22 o 36.895  1.6529 13.738  1.2197  13.738  1.2197  ?       ?       36.895  1.6529 ?       ?      ?              ?         
1 1 1 -8  6   23 o 29.258  1.4938 8.5131  0.8247  8.0840  1.0004  9.4233  1.4571  28.225  1.7722 30.290  2.4052 -2.064148      2.987580  
1 1 1 -8  6   24 o 56.369  1.7770 33.023  2.0025  33.083  2.7935  32.960  2.8720  56.455  2.4741 56.284  2.5513 0.1702995      3.553939  
1 1 1 -8  6   25 o 8.7057  3.0352 0.0000  0.0000  ?       ?       0.7503  0.6505  ?       ?      8.7057  3.0352 ?              ?         
1 1 1 -8  6   26 o 24.538  1.2686 6.1123  0.6226  6.1123  0.6226  ?       ?       24.538  1.2686 ?       ?      ?              ?         
1 1 1 -8  6   27 o 12.438  1.7879 1.7930  0.5817  3.6628  0.7790  -0.5639 0.8746  18.635  2.0900 6.2412  2.9014 12.39426       3.575776  
1 1 1 -8  6   28 o 21.150  1.7968 0.0000  0.0000  ?       ?       4.7069  0.7600  ?       ?      21.150  1.7968 ?              ?         
1 1 1 -8  6   30 o 11.843  1.5829 1.9545  0.3187  2.3698  0.3774  0.9223  0.5950  15.081  1.2512 8.6039  2.9080 6.477174       3.165731  
1 1 1 -8  6   31 o 14.613  2.3380 0.0000  0.0000  ?       ?       2.5269  0.6833  ?       ?      14.613  2.3380 ?              ?         
1 1 1 -8  6   32 o 14.221  1.5519 2.5674  0.3918  3.3498  0.5228  1.5655  0.5916  17.570  1.4878 10.872  2.7239 6.697625       3.103701  
1 1 1 -8  6   33 o 11.020  1.4887 1.3272  0.3281  1.3272  0.3281  ?       ?       11.020  1.4887 ?       ?      ?              ?         
1 1 1 -8  6   34 o 6.3603  1.7593 0.3505  0.2677  0.1962  0.2977  1.0013  0.6113  4.7832  1.9566 7.9373  2.9244 -3.154079      3.518631  
1 1 1 -8  7   1  o 410.319 12.281 1717.34 100.735 1750.70 145.204 1686.39 139.868 414.078 17.533 406.559 17.201 7.519562       24.56228  
1 1 1 -8  7   2  o 132.563 3.9421 176.008 10.447  179.394 15.052  172.861 14.510  133.790 5.6254 131.336 5.5241 2.453598       7.884209  
1 1 1 -8  7   3  f 180.647 5.3233 327.626 19.229  331.766 27.530  323.682 26.869  181.757 7.5732 179.538 7.4830 2.219040       10.64651  
1 1 1 -8  7   4  o 245.491 7.2722 607.882 35.704  604.861 50.253  610.962 50.738  244.880 10.261 246.102 10.308 -1.222092      14.54448  
1 1 1 -8  7   5  o 296.225 8.8172 889.539 52.201  869.777 72.206  911.177 75.555  292.830 12.329 299.621 12.608 -6.791229      17.63448  
1 1 1 -8  7   6  o 107.179 3.1825 112.067 6.6807  130.037 10.859  101.125 8.4740  113.894 4.7673 100.464 4.2174 13.42982       6.365066  
1 1 1 -8  7   7  o 146.883 4.3513 213.027 12.612  195.452 16.310  239.165 19.890  139.511 5.8454 154.256 6.4472 -14.74449      8.702588  
1 1 1 -8  7   8  o 172.361 5.0989 299.204 17.569  293.972 24.401  304.838 25.317  170.810 7.1426 173.913 7.2787 -3.102936      10.19788  
1 1 1 -8  7   9  o 93.815  3.9233 88.413  7.3546  91.086  10.682  86.003  10.141  95.156  5.6128 92.475  5.4832 2.680519       7.846640  
1 1 1 -8  7   10 o 26.023  2.0725 0.0000  0.0000  ?       ?       6.7786  1.0787  ?       ?      26.023  2.0725 ?              ?         
1 1 1 -8  7   11 o 111.160 3.2916 124.254 7.3154  122.502 10.185  126.121 10.514  110.357 4.6147 111.963 4.6951 -1.606476      6.583276  
1 1 1 -8  7   12 o 68.644  2.0541 46.888  2.8003  44.315  3.7083  50.303  4.2716  66.478  2.7891 70.810  3.0162 -4.332100      4.108128  
1 1 1 -8  7   13 o 24.812  1.2429 6.1601  0.6168  6.1601  0.6168  ?       ?       24.812  1.2429 ?       ?      ?              ?         
1 1 1 -8  7   14 o 101.077 4.3054 103.147 8.6389  96.976  11.416  111.417 13.215  97.642  5.8458 104.511 6.3224 -6.868736      8.610808  
1 1 1 -8  7   15 o 137.994 5.1469 194.793 13.251  200.002 23.502  192.365 16.044  138.618 8.4771 137.370 5.8396 1.247910       10.29382  
1 1 1 -8  7   16 o 69.601  2.0870 48.683  2.9043  48.494  4.0541  48.883  4.1627  69.466  2.9180 69.736  2.9846 -0.2699890     4.174048  
1 1 1 -8  7   17 o 54.489  2.0380 30.078  2.0966  30.481  2.5809  29.294  3.5950  55.090  2.3424 53.887  3.3357 1.203171       4.076019  
1 1 1 -8  7   18 o 9.2972  1.6264 1.1364  0.2773  1.3251  0.3009  0.0712  0.7149  11.501  1.3082 7.0935  2.9781 4.407410       3.252756  
1 1 1 -8  7   19 o 52.214  1.6121 27.412  1.6777  26.709  2.2682  28.261  2.4929  51.491  2.2026 52.937  2.3546 -1.446774      3.224176  
1 1 1 -8  7   20 o 52.926  1.6514 28.061  1.7386  31.052  2.6305  25.740  2.3168  55.397  2.3742 50.455  2.2959 4.941601       3.302704  
1 1 1 -8  7   21 o 42.963  1.3824 18.651  1.1868  19.762  1.7006  17.595  1.6572  44.217  1.9229 41.708  1.9866 2.509094       2.764862  
1 1 1 -8  7   22 o 24.343  1.3888 5.5983  0.5987  5.1658  0.6888  6.9351  1.2110  22.626  1.5221 26.060  2.3235 -3.433918      2.777631  
1 1 1 -8  7   23 o 44.933  1.4418 20.617  1.2945  21.088  1.8082  20.121  1.8542  45.483  1.9878 44.383  2.0889 1.099380       2.883503  
1 1 1 -8  7   24 o 22.779  1.2046 5.5351  0.5223  6.5613  0.6885  4.1446  0.8015  25.462  1.3520 20.096  1.9941 5.365637       2.409260  
1 1 1 -8  7   25 o 10.015  1.3565 1.5851  0.3102  2.2271  0.3519  -0.6528 0.6571  14.841  1.1856 5.1890  2.4403 9.651903       2.713046  
1 1 1 -8  7   26 f 25.040  1.7544 6.6265  0.8554  6.5180  1.0900  6.8004  1.3804  24.938  2.1853 25.141  2.7453 -0.2033386     3.508897  
1 1 1 -8  7   27 o 4.3724  1.3735 -0.1117 0.2478  0.1403  0.2679  -1.6114 0.6535  4.7463  1.8878 3.9986  1.9955 0.7477214      2.746944  
1 1 1 -8  7   28 o 32.821  1.1916 11.100  0.7750  13.358  1.1833  9.4052  1.0255  35.717  1.6564 29.924  1.7135 5.793493       2.383232  
1 1 1 -8  7   29 o 4.6332  1.9171 0.1098  0.2895  0.1098  0.2895  ?       ?       4.6332  1.9171 ?       ?      ?              ?         
1 1 1 -8  7   30 o 10.487  2.8850 0.0000  0.0000  ?       ?       1.4316  0.6238  ?       ?      10.487  2.8850 ?              ?         
1 1 1 -8  7   31 o 5.2338  1.4692 0.2069  0.2573  0.4209  0.2852  -0.7283 0.5963  6.0630  2.0135 4.4047  2.1400 1.658297       2.938332  
1 1 1 -8  7   32 o 10.283  1.7882 1.6143  0.3473  1.7636  0.3838  0.9383  0.8165  12.653  1.5165 7.9117  3.2388 4.741673       3.576317  
1 1 1 -8  7   33 o 5.6309  2.1528 0.3662  0.3389  0.3662  0.3389  ?       ?       5.6309  2.1528 ?       ?      ?              ?         
1 1 1 -8  8   1  o 382.035 11.459 1491.21 87.531  1470.27 122.029 1513.40 125.626 379.336 16.085 384.735 16.326 -5.398895      22.91855  
1 1 1 -8  8   2  o 327.642 9.7777 1091.41 64.072  1091.60 90.539  1091.22 90.683  327.676 13.815 327.609 13.840 0.6661987E-01  19.55534  
1 1 1 -8  8   3  o 174.163 5.1348 304.823 17.886  304.034 25.238  305.620 25.350  173.937 7.2549 174.389 7.2684 -0.4512939     10.26951  
1 1 1 -8  8   4  o 268.697 7.9819 731.382 42.891  726.456 60.227  736.451 61.097  267.793 11.245 269.602 11.331 -1.809357      15.96379  
1 1 1 -8  8   5  o 147.714 4.3542 219.132 12.864  219.403 18.210  218.863 18.174  147.805 6.1602 147.623 6.1555 0.1816711      8.708472  
1 1 1 -8  8   6  o 113.718 3.3504 129.686 7.6201  129.769 10.785  129.603 10.768  113.754 4.7404 113.681 4.7361 0.7259369E-01  6.700898  
1 1 1 -8  8   7  o 278.912 8.3512 794.351 46.584  796.745 66.086  791.987 65.676  279.320 11.830 278.504 11.791 0.8161926      16.70234  
1 1 1 -8  8   8  o 82.969  3.4725 69.118  5.7603  70.416  8.2776  67.899  8.0211  83.722  4.9435 82.216  4.8780 1.505035       6.945042  
1 1 1 -8  8   9  o 41.744  1.3498 17.241  1.1095  16.376  1.4324  18.538  1.7542  40.453  1.7704 43.035  2.0381 -2.582012      2.699662  
1 1 1 -8  8   10 o 157.912 4.6949 252.107 14.820  257.582 21.379  247.041 20.563  159.545 6.6999 156.279 6.5788 3.265594       9.389849  
1 1 1 -8  8   11 o 79.248  2.3557 62.870  3.7248  60.706  5.0632  65.422  5.4992  77.773  3.2551 80.723  3.4062 -2.950089      4.711474  
1 1 1 -8  8   12 o 139.361 4.1525 196.846 11.574  197.677 16.417  196.023 16.319  139.653 5.8778 139.070 5.8673 0.5821686      8.305074  
1 1 1 -8  8   13 o 130.360 5.5883 174.941 14.564  172.329 20.258  177.735 20.952  129.389 7.8285 131.331 7.9768 -1.942001      11.17653  
1 1 1 -8  8   14 f 154.588 5.8350 242.715 16.501  260.753 30.618  235.331 19.590  157.482 9.7210 151.695 6.4569 5.787308       11.66999  
1 1 1 -8  8   15 o 84.802  2.5318 72.324  4.2884  75.121  6.2634  69.855  5.8838  86.334  3.6274 83.270  3.5330 3.064522       5.063588  
1 1 1 -8  8   16 o 63.683  1.9224 40.725  2.4458  40.112  3.3697  41.407  3.5556  63.183  2.6666 64.183  2.7699 -0.9996986     3.844894  
1 1 1 -8  8   17 o 19.769  2.2564 4.1304  0.4895  4.1549  0.5135  3.8855  1.6224  20.368  1.2605 19.169  4.3333 1.198942       4.512878  
1 1 1 -8  8   18 o 119.177 3.6224 146.662 8.6335  148.160 12.308  145.210 12.114  119.765 5.1383 118.590 5.1074 1.175659       7.244856  
1 1 1 -8  8   19 f 36.209  1.6603 13.177  1.2023  13.177  1.2023  ?       ?       36.209  1.6603 ?       ?      ?              ?         
1 1 1 -8  8   20 o 61.258  1.8869 37.748  2.2849  35.311  2.9752  41.251  3.5674  58.937  2.5241 63.579  2.8055 -4.642216      3.773819  
1 1 1 -8  8   21 o 21.770  1.5065 5.1307  0.6123  6.2332  0.7995  3.5676  0.9520  24.857  1.6082 18.682  2.5479 6.174604       3.012984  
1 1 1 -8  8   22 f 29.178  1.1712 8.5259  0.6578  8.2749  0.8198  8.9799  1.1023  28.629  1.4317 29.728  1.8540 -1.099184      2.342419  
1 1 1 -8  8   23 o 40.607  1.3443 16.276  1.0553  14.743  1.3089  19.122  1.7840  38.051  1.7199 43.163  2.0666 -5.111801      2.688700  
1 1 1 -8  8   24 o 14.602  2.3783 0.0000  0.0000  ?       ?       2.2214  0.6946  ?       ?      14.602  2.3783 ?              ?         
1 1 1 -8  8   25 o 15.237  2.1171 3.1385  0.7333  5.0997  0.9335  -0.0230 1.1852  22.132  2.1088 8.3416  3.6717 13.79075       4.234233  
1 1 1 -8  8   26 o 8.0966  3.0591 0.0000  0.0000  ?       ?       0.6061  0.6776  ?       ?      8.0966  3.0591 ?              ?         
1 1 1 -8  8   27 o 8.2391  1.8157 0.7402  0.2911  0.7402  0.2911  ?       ?       8.2391  1.8157 ?       ?      ?              ?         
1 1 1 -8  8   28 o 16.547  1.4572 3.3897  0.3933  4.0114  0.4806  2.1299  0.6841  19.692  1.2203 13.402  2.6466 6.290116       2.914356  
1 1 1 -8  8   29 o 12.725  1.3706 1.0212  0.2585  0.6539  0.2766  3.5521  0.7261  7.5989  1.8377 17.851  2.0339 -10.25229      2.741111  
1 1 1 -8  8   30 o 7.4275  1.9721 0.6457  0.2979  0.6457  0.2979  ?       ?       7.4275  1.9721 ?       ?      ?              ?         
1 1 1 -8  8   31 o 4.8003  1.5234 -0.0266 0.3009  0.2218  0.3184  -2.0952 0.9189  5.1314  2.0525 4.4692  2.2517 0.6622009      3.046763  
1 1 1 -8  8   32 o 7.1814  1.2149 0.6506  0.2954  1.2509  0.3306  -1.7293 0.6582  10.656  1.5510 3.7066  1.8704 6.949450       2.429867  
1 1 1 -8  8   33 o 9.8256  1.8728 1.2183  0.3170  1.1027  0.3517  1.7191  0.7321  9.5173  1.9148 10.134  3.2192 -0.6166019     3.745596  
1 1 1 -8  9   1  o 213.237 6.3080 458.473 26.900  455.164 37.760  461.884 38.331  212.463 8.8862 214.011 8.9553 -1.548813      12.61593  
1 1 1 -8  9   2  o 281.611 8.4031 804.666 47.304  788.104 65.635  822.566 68.237  278.636 11.778 284.586 11.989 -5.950500      16.80622  
1 1 1 -8  9   3  o 32.230  1.0395 10.265  0.6649  11.391  1.0209  9.4361  0.8761  33.746  1.5127 30.715  1.4262 3.031206       2.078987  
1 1 1 -8  9   4  o 68.609  2.0423 47.105  2.8019  47.941  4.0107  46.308  3.9161  69.203  2.8977 68.015  2.8788 1.188011       4.084663  
1 1 1 -8  9   5  o 105.792 3.1205 112.216 6.6022  112.755 9.3848  111.688 9.2896  106.043 4.4250 105.541 4.4009 0.5010376      6.240929  
1 1 1 -8  9   6  o 148.387 4.3832 221.498 13.005  218.676 18.153  224.474 18.641  147.422 6.1567 149.351 6.2405 -1.929230      8.766347  
1 1 1 -8  9   7  o 101.269 4.2442 101.240 8.4644  114.805 13.465  92.377  10.884  106.729 6.3081 95.809  5.6798 10.92077       8.488399  
1 1 1 -8  9   8  o 76.082  2.2583 57.871  3.4293  55.819  4.6726  60.265  5.0488  74.628  3.1306 77.536  3.2558 -2.908173      4.516695  
1 1 1 -8  9   9  o 135.513 4.0208 184.791 10.876  178.742 14.841  191.809 15.986  133.145 5.5733 137.880 5.7969 -4.734711      8.041507  
1 1 1 -8  9   10 o 214.400 6.4709 471.100 27.672  452.033 37.508  493.875 40.992  209.792 8.9393 219.010 9.3585 -9.218018      12.94187  
1 1 1 -8  9   11 o 94.315  2.8036 89.233  5.2754  86.031  7.1653  93.023  7.7957  92.486  3.8737 96.145  4.0541 -3.658585      5.607271  
1 1 1 -8  9   12 o 113.135 4.8189 130.596 10.894  134.410 15.813  127.149 15.030  114.677 6.8946 111.592 6.7345 3.085251       9.637897  
1 1 1 -8  9   13 f 132.607 3.9619 178.724 10.505  176.496 14.651  181.081 15.069  131.774 5.5592 133.440 5.6464 -1.666351      7.923830  
1 1 1 -8  9   14 f 122.224 4.4773 154.646 10.518  146.512 17.193  159.511 13.297  119.202 7.2115 125.246 5.3084 -6.044540      8.954609  
1 1 1 -8  9   15 o 13.989  1.2152 1.9588  0.3400  1.9588  0.3400  ?       ?       13.989  1.2152 ?       ?      ?              ?         
1 1 1 -8  9   16 o 81.792  2.4606 67.380  4.0159  70.940  5.9305  64.365  5.4575  83.766  3.5399 79.819  3.4187 3.947075       4.921216  
1 1 1 -8  9   17 o 56.772  1.7557 32.454  1.9929  33.491  2.8281  31.431  2.8089  57.678  2.4516 55.866  2.5140 1.811520       3.511465  
1 1 1 -8  9   18 o 82.459  2.5015 69.408  4.1251  70.379  5.8742  68.463  5.7941  83.028  3.5375 81.890  3.5378 1.138634       5.002941  
1 1 1 -8  9   19 o 63.583  1.9549 39.923  2.4230  36.118  3.0462  46.477  3.9980  59.659  2.5530 67.506  2.9612 -7.847172      3.909791  
1 1 1 -8  9   20 o 37.936  1.7443 14.675  1.3160  14.861  1.7765  14.450  1.9589  38.241  2.3228 37.631  2.6028 0.6098633      3.488542  
1 1 1 -8  9   21 o 31.479  1.1720 9.8367  0.7080  9.3961  0.8759  10.667  1.2023  30.525  1.4347 32.433  1.8536 -1.908203      2.343955  
1 1 1 -8  9   22 o 40.220  1.3488 16.325  1.0674  15.678  1.3788  17.292  1.6863  39.291  1.7545 41.149  2.0490 -1.858326      2.697529  
1 1 1 -8  9   23 f 31.046  1.1800 9.8937  0.7258  10.578  0.9853  9.0811  1.0734  32.276  1.5263 29.817  1.8000 2.459854       2.359989  
1 1 1 -8  9   24 o 35.853  1.9062 13.243  1.3279  12.191  1.6644  15.087  2.2025  34.120  2.4390 37.585  2.9300 -3.464676      3.812336  
1 1 1 -8  9   25 o 24.542  1.3058 6.1273  0.6409  6.1273  0.6409  ?       ?       24.542  1.3058 ?       ?      ?              ?         
1 1 1 -8  9   26 o 5.9418  2.7123 0.0000  0.0000  ?       ?       -0.3158 0.7235  ?       ?      5.9418  2.7123 ?              ?         
1 1 1 -8  9   27 o 13.902  1.1934 1.9796  0.3318  1.9796  0.3318  ?       ?       13.902  1.1934 ?       ?      ?              ?         
1 1 1 -8  9   28 o 6.9267  2.8431 0.0000  0.0000  ?       ?       0.4150  0.6308  ?       ?      6.9267  2.8431 ?              ?         
1 1 1 -8  9   29 o 9.3385  1.7709 0.9775  0.3188  0.9775  0.3188  ?       ?       9.3385  1.7709 ?       ?      ?              ?         
1 1 1 -8  9   30 o 12.226  2.0499 1.7182  0.3679  1.6079  0.3948  2.4438  1.0125  12.117  1.6293 12.335  3.7622 -0.2183895     4.099863  
1 1 1 -8  9   31 o 4.9160  1.6111 -0.0972 0.2706  -0.1544 0.2948  0.2084  0.6814  3.6869  1.7026 6.1451  2.7356 -2.458228      3.222184  
1 1 1 -8  9   32 o 4.2364  1.4706 -0.4334 0.2917  -0.5029 0.3220  -0.1147 0.6895  3.1190  1.5278 5.3537  2.5133 -2.234668      2.941208  
1 1 1 -8  10  1  f 138.474 4.0828 192.159 11.288  185.921 15.437  199.328 16.549  136.074 5.6723 140.874 5.8737 -4.800262      8.165552  
1 1 1 -8  10  2  o 149.544 4.4140 224.310 13.179  217.020 18.017  232.699 19.329  146.950 6.1304 152.138 6.3523 -5.187912      8.827999  
1 1 1 -8  10  3  o 60.033  1.7964 36.033  2.1549  35.189  2.9723  36.968  3.1288  59.294  2.5064 60.773  2.5742 -1.478996      3.592837  
1 1 1 -8  10  4  o 157.644 4.6587 250.105 14.682  245.822 20.410  254.698 21.136  156.255 6.5309 159.032 6.6453 -2.777130      9.317307  
1 1 1 -8  10  5  o 273.184 11.924 784.958 65.116  771.125 90.441  799.847 93.829  270.819 16.698 275.549 17.026 -4.730164      23.84721  
1 1 1 -8  10  6  o 185.522 5.5247 346.126 20.378  326.609 27.109  371.485 30.901  179.633 7.5456 191.411 8.0719 -11.77754      11.04948  
1 1 1 -8  10  7  o 187.048 5.5697 353.998 20.786  340.456 28.239  370.011 30.707  183.215 7.7064 190.882 8.0435 -7.667145      11.13943  
1 1 1 -8  10  8  o 94.007  2.7800 88.378  5.2094  84.432  7.0300  93.184  7.7582  91.700  3.8332 96.315  4.0275 -4.615189      5.560051  
1 1 1 -8  10  9  o 92.291  2.7361 84.794  5.0122  79.354  6.6170  92.117  7.6774  88.869  3.7229 95.712  4.0107 -6.843620      5.472244  
1 1 1 -8  10  10 o 144.530 4.3060 211.015 12.406  201.697 16.753  222.331 18.462  141.062 5.9381 147.999 6.2374 -6.936798      8.611962  
1 1 1 -8  10  11 o 26.885  1.3459 6.3373  0.6355  9.2216  1.3393  5.4990  0.7220  30.333  2.2076 23.437  1.5403 6.895735       2.691827  
1 1 1 -8  10  12 o 136.978 4.0939 190.861 11.212  187.973 15.617  193.934 16.106  135.927 5.7446 138.029 5.8344 -2.101471      8.187817  
1 1 1 -8  10  13 o 157.710 4.7602 255.296 15.010  251.886 20.908  258.922 21.560  156.660 6.6731 158.761 6.7902 -2.100845      9.520322  
1 1 1 -8  10  14 o 50.765  1.5844 24.291  1.5289  21.240  1.8480  30.908  2.7214  46.033  2.0073 55.497  2.4518 -9.464806      3.168733  
1 1 1 -8  10  15 o 54.331  1.6949 29.517  1.8372  31.834  2.7141  27.558  2.4960  56.288  2.4109 52.373  2.3828 3.914452       3.389736  
1 1 1 -8  10  16 o 79.984  2.4101 64.410  3.8368  61.441  5.1348  68.163  5.7732  77.941  3.2941 82.028  3.5191 -4.087029      4.820257  
1 1 1 -8  10  17 o 84.765  2.5742 72.555  4.3295  67.920  5.7082  78.832  6.6434  81.673  3.4946 87.856  3.7808 -6.182930      5.148444  
1 1 1 -8  10  18 o 103.647 3.1954 111.858 6.6238  112.467 9.3615  111.247 9.3734  103.944 4.5032 103.351 4.5347 0.5936356      6.390802  
1 1 1 -8  10  19 o 33.891  1.5842 11.076  1.0129  10.044  1.2191  13.377  1.8201  31.528  1.9333 36.255  2.5102 -4.726614      3.168364  
1 1 1 -8  10  20 o 41.757  1.3866 17.642  1.1555  19.362  1.6752  16.081  1.5958  43.707  1.9165 39.806  2.0045 3.900379       2.773239  
1 1 1 -8  10  21 o 7.8043  1.3335 0.8771  0.2551  1.1730  0.2718  -1.3166 0.7400  10.790  1.2596 4.8192  2.3509 5.970355       2.667069  
1 1 1 -8  10  22 f 22.900  1.1782 5.3643  0.4934  5.4045  0.5904  5.2714  0.8982  23.126  1.2764 22.674  1.9808 0.4522095      2.356433  
1 1 1 -8  10  23 o 10.558  2.6743 1.1570  0.7207  1.4151  0.8737  0.6075  1.2747  11.286  3.5057 9.8313  4.0395 1.454343       5.348614  
1 1 1 -8  10  24 o 15.735  1.3336 2.4600  0.3355  2.3949  0.3734  2.7334  0.7647  15.367  1.2150 16.103  2.3744 -0.7363338     2.667238  
1 1 1 -8  10  26 o 7.6128  1.5468 0.7410  0.2703  0.9211  0.2912  -0.3832 0.7275  9.4168  1.5461 5.8088  2.6795 3.607962       3.093603  
1 1 1 -8  10  27 f 7.3541  2.9747 0.0000  0.0000  ?       ?       0.4968  0.6796  ?       ?      7.3541  2.9747 ?              ?         
1 1 1 -8  10  28 o 8.4862  1.7233 0.9342  0.2942  1.0296  0.3276  0.5364  0.6686  9.6273  1.7672 7.3452  2.9590 2.282032       3.446548  
1 1 1 -8  10  29 o 14.930  1.6377 1.9103  0.3579  1.6176  0.3824  3.9718  1.0149  12.227  1.5638 17.632  2.8781 -5.404765      3.275462  
1 1 1 -8  10  30 o 8.6316  1.6367 1.0690  0.3086  1.2513  0.3465  0.3680  0.6795  10.662  1.6247 6.6009  2.8417 4.061339       3.273380  
1 1 1 -8  10  31 o 8.8987  1.8977 0.9362  0.3278  0.9362  0.3278  ?       ?       8.8987  1.8977 ?       ?      ?              ?         
1 1 1 -8  10  32 o 8.1039  3.1001 1.0940  0.7031  1.0940  0.7031  ?       ?       8.1039  3.1001 ?       ?      ?              ?         
1 1 1 -8  11  1  o 230.072 6.8573 536.607 31.502  518.956 43.091  556.871 46.169  226.078 9.5301 234.066 9.8624 -7.987808      13.71454  
1 1 1 -8  11  2  o 47.446  1.4453 22.493  1.3696  21.903  1.8790  23.161  2.0004  46.784  2.0081 48.107  2.0791 -1.323452      2.890559  
1 1 1 -8  11  3  o 150.393 6.3373 229.530 19.050  224.932 26.390  234.532 27.528  148.846 8.8648 151.939 9.0587 -3.092911      12.67462  
1 1 1 -8  11  4  o 167.351 7.0947 284.538 23.643  270.354 31.707  302.302 35.482  162.781 9.7391 171.921 10.319 -9.139954      14.18943  
1 1 1 -8  11  5  o 171.623 5.0973 296.672 17.429  282.496 23.447  314.179 26.057  167.118 7.0151 176.128 7.3972 -9.010529      10.19457  
1 1 1 -8  11  6  o 187.256 5.5946 353.274 20.815  331.622 27.596  381.847 31.702  180.759 7.6334 193.753 8.1809 -12.99387      11.18915  
1 1 1 -8  11  7  o 141.257 4.1975 200.701 11.813  191.189 15.888  212.458 17.664  137.573 5.7745 144.941 6.0936 -7.367615      8.395048  
1 1 1 -8  11  8  o 74.793  2.2171 55.886  3.3047  53.333  4.4542  59.012  4.9290  72.908  3.0547 76.678  3.2141 -3.769844      4.434124  
1 1 1 -8  11  9  f 64.166  2.7312 38.651  3.3301  33.231  4.0194  50.513  5.9468  57.507  3.4947 70.825  4.1983 -13.31728      5.462453  
1 1 1 -8  11  10 o 115.235 3.4280 133.589 7.8701  127.119 10.585  141.589 11.769  112.163 4.7186 118.307 4.9739 -6.143784      6.855976  
1 1 1 -8  11  11 o 129.842 3.8784 170.051 10.014  160.501 13.336  182.397 15.164  125.759 5.3023 133.925 5.6615 -8.166565      7.756740  
1 1 1 -8  11  12 o 82.515  2.4544 68.023  4.0249  64.003  5.3428  73.299  6.1201  79.738  3.3502 85.291  3.5878 -5.553154      4.908739  
1 1 1 -8  11  13 o 79.207  2.3611 62.757  3.7218  59.492  4.9752  66.906  5.6083  76.898  3.2350 81.517  3.4400 -4.619095      4.722108  
1 1 1 -8  11  14 o 34.149  1.1198 11.248  0.7463  9.8150  0.9380  13.718  1.2317  31.301  1.4984 36.997  1.6646 -5.696083      2.239653  
1 1 1 -8  11  15 o 82.339  2.4940 68.627  4.1062  70.256  5.8788  67.075  5.7379  83.292  3.5290 81.386  3.5251 1.906372       4.988010  
1 1 1 -8  11  16 o 88.030  2.6960 78.577  4.7304  84.463  7.0562  73.773  6.3750  90.978  3.8780 85.083  3.7464 5.895195       5.392044  
1 1 1 -8  11  17 o 104.997 4.7367 119.017 9.9087  113.595 13.336  125.697 14.805  102.578 6.5005 107.415 6.8913 -4.836700      9.473403  
1 1 1 -8  11  18 o 28.225  2.3625 0.0000  0.0000  ?       ?       8.0840  1.3336  ?       ?      28.225  2.3625 ?              ?         
1 1 1 -8  11  19 o 29.121  1.1799 8.5775  0.6585  8.6209  0.8228  8.5002  1.0984  29.263  1.4059 28.979  1.8952 0.2842751      2.359708  
1 1 1 -8  11  20 o 27.799  1.1745 7.3985  0.5956  6.8415  0.6986  8.8809  1.1397  26.049  1.3410 29.549  1.9286 -3.500032      2.348955  
1 1 1 -8  11  21 o 11.483  1.2875 1.3314  0.2957  1.3314  0.2957  ?       ?       11.483  1.2875 ?       ?      ?              ?         
1 1 1 -8  11  22 o 51.579  2.4877 28.864  2.5650  30.125  3.6806  27.673  3.5765  52.704  3.4917 50.454  3.5443 2.250648       4.975343  
1 1 1 -8  11  23 o 19.232  1.3475 4.1104  0.4396  4.4508  0.5160  3.2104  0.8392  20.964  1.2308 17.501  2.3976 3.463404       2.695059  
1 1 1 -8  11  24 o 21.384  1.8374 4.7920  0.6184  10.636  1.0092  1.2776  0.7826  32.178  1.5681 10.590  3.3234 21.58839       3.674822  
1 1 1 -8  11  25 o 36.981  1.7427 14.323  1.2890  14.323  1.2890  ?       ?       36.981  1.7427 ?       ?      ?              ?         
1 1 1 -8  11  26 o 7.7093  1.7747 0.6515  0.2681  0.6515  0.2681  ?       ?       7.7093  1.7747 ?       ?      ?              ?         
1 1 1 -8  11  27 o 5.5179  2.5437 0.0000  0.0000  ?       ?       -0.2249 0.6542  ?       ?      5.5179  2.5437 ?              ?         
1 1 1 -8  11  28 o 14.500  1.7884 3.2556  0.5344  5.0005  0.6840  0.5227  0.8560  21.518  1.5894 7.4817  3.2043 14.03630       3.576775  
1 1 1 -8  11  29 o 7.1692  1.6192 0.7129  0.2982  0.9006  0.3203  -0.5039 0.8157  8.8115  1.8738 5.5269  2.6412 3.284610       3.238374  
1 1 1 -8  11  30 o 18.754  1.3381 3.7979  0.5019  3.7979  0.5019  ?       ?       18.754  1.3381 ?       ?      ?              ?         
1 1 1 -8  11  31 o 9.4018  2.3757 0.5341  0.6649  -0.8883 0.7871  4.0783  1.2424  4.7315  2.3303 14.072  4.1408 -9.340649      4.751452  
1 1 1 -8  12  1  o 79.453  3.3278 63.331  5.2802  61.566  7.2352  65.342  7.7234  78.277  4.6215 80.628  4.7895 -2.350449      6.655684  
1 1 1 -8  12  2  o 76.965  3.2254 59.337  4.9516  57.169  6.7157  61.921  7.3296  75.437  4.4512 78.492  4.6690 -3.054695      6.450798  
1 1 1 -8  12  3  o 74.042  2.1929 54.686  3.2351  52.098  4.3536  57.879  4.8343  72.099  3.0192 75.985  3.1811 -3.885727      4.385745  
1 1 1 -8  12  4  o 117.366 3.4729 138.246 8.1346  133.322 11.078  144.005 11.983  115.119 4.8118 119.612 5.0090 -4.493294      6.945708  
1 1 1 -8  12  5  o 147.532 4.4147 216.105 12.847  197.174 16.590  244.465 20.305  139.691 5.9382 155.374 6.5343 -15.68300      8.829434  
1 1 1 -8  12  6  o 171.366 5.1302 295.684 17.430  275.520 22.903  323.433 26.868  164.624 6.9561 178.108 7.5426 -13.48445      10.26046  
1 1 1 -8  12  7  o 49.939  2.1333 25.025  2.1305  24.550  3.0085  25.502  3.0174  49.463  3.0412 50.415  2.9925 -0.9526672     4.266600  
1 1 1 -8  12  8  o 78.146  3.2939 60.917  5.1042  56.523  6.7092  66.955  7.8645  74.865  4.4809 81.426  4.8293 -6.560768      6.587865  
1 1 1 -8  12  9  o 130.386 3.8901 170.532 10.052  158.747 13.188  186.869 15.528  125.151 5.2689 135.621 5.7247 -10.46996      7.780292  
1 1 1 -8  12  10 o 127.336 3.8038 162.550 9.5894  150.709 12.535  179.256 14.889  121.901 5.1416 132.770 5.6072 -10.86919      7.607656  
1 1 1 -8  12  11 o 163.709 4.9517 272.595 16.060  253.590 21.049  299.071 24.844  157.160 6.6968 170.259 7.2959 -13.09891      9.903390  
1 1 1 -8  12  12 o 85.088  2.5328 71.860  4.2600  66.322  5.5388  79.880  6.6654  81.164  3.4121 89.013  3.7441 -7.849411      5.065638  
1 1 1 -8  12  13 o 72.361  2.1691 52.590  3.1315  50.597  4.2541  54.946  4.6266  70.882  3.0009 73.841  3.1328 -2.959763      4.338134  
1 1 1 -8  12  14 o 45.227  1.4063 19.876  1.2430  17.645  1.5681  23.648  2.0388  41.932  1.8699 48.521  2.1009 -6.588936      2.812505  
1 1 1 -8  12  15 o 70.392  2.1341 48.959  2.9511  44.279  3.7695  56.369  4.7433  66.194  2.8473 74.590  3.1796 -8.396103      4.268144  
1 1 1 -8  12  16 o 58.581  3.5264 35.095  4.1315  35.095  4.1315  ?       ?       58.581  3.5264 ?       ?      ?              ?         
1 1 1 -8  12  17 o 4.9810  2.4411 0.0000  0.0000  ?       ?       -1.6094 0.8243  ?       ?      4.9810  2.4411 ?              ?         
1 1 1 -8  12  18 o 24.442  1.2087 5.9484  0.5432  5.8261  0.6479  6.2379  0.9967  24.068  1.3460 24.817  2.0081 -0.7488689     2.417427  
1 1 1 -8  12  19 f 23.923  1.2134 5.7605  0.5381  5.7034  0.6476  5.8879  0.9667  23.787  1.3613 24.058  2.0091 -0.2703781     2.426881  
1 1 1 -8  12  20 o 39.920  1.8290 17.315  1.3750  19.956  1.7716  13.312  2.1807  44.213  2.0034 35.627  3.0605 8.585625       3.657946  
1 1 1 -8  12  21 o 41.357  1.8648 15.078  1.2979  23.639  2.9480  13.020  1.4456  47.115  3.1285 35.600  2.0303 11.51500       3.729603  
1 1 1 -8  12  22 o 24.323  1.2901 6.3386  0.5915  8.4508  0.8217  4.0670  0.8522  28.839  1.4246 19.807  2.1512 9.032440       2.580138  
1 1 1 -8  12  23 o 17.367  1.1983 3.0592  0.4162  3.0592  0.4162  ?       ?       17.367  1.1983 ?       ?      ?              ?         
1 1 1 -8  12  24 o 13.184  1.6058 1.9372  0.3055  1.9627  0.3359  1.8156  0.7339  13.867  1.2113 12.501  2.9743 1.366572       3.211513  
1 1 1 -8  12  25 o 13.510  1.5481 2.8606  0.4375  4.4483  0.5391  -0.2006 0.7485  20.807  1.2954 6.2131  2.8121 14.59412       3.096176  
1 1 1 -8  12  26 o 17.688  1.3271 3.6291  0.4070  3.9474  0.4860  2.8816  0.7448  19.483  1.2472 15.894  2.3430 3.589833       2.654277  
1 1 1 -8  12  27 o 6.9407  2.1306 -0.2098 0.6060  1.0270  0.9133  -1.1827 0.8100  8.9480  3.5083 4.9334  2.4185 4.014585       4.261105  
1 1 1 -8  12  28 o 10.372  1.1838 1.6440  0.3671  2.9816  0.4360  -1.6141 0.6805  16.795  1.2980 3.9484  1.9801 12.84648       2.367642  
1 1 1 -8  12  29 o 17.977  2.1496 4.5778  0.5471  4.7661  0.6096  3.7983  1.2400  20.993  1.4519 14.962  4.0465 6.031667       4.299134  
1 1 1 -8  12  30 o 6.3952  2.1012 -0.0502 0.6837  0.4735  0.8253  -1.1957 1.2207  6.9644  3.0648 5.8260  2.8752 1.138441       4.202397  
1 1 1 -8  12  31 o 8.9737  3.2226 0.0000  0.0000  ?       ?       1.4097  0.7381  ?       ?      8.9737  3.2226 ?              ?         
1 1 1 -8  13  1  o 20.756  1.1793 0.0000  0.0000  ?       ?       4.3097  0.4896  ?       ?      20.756  1.1793 ?              ?         
1 1 1 -8  13  2  o 33.945  1.1012 11.343  0.7399  10.281  0.9656  12.853  1.1516  32.053  1.5062 35.837  1.6067 -3.784561      2.202304  
1 1 1 -8  13  3  o 108.340 3.2124 117.581 6.9330  112.091 9.3199  124.384 10.374  105.542 4.4153 111.138 4.6672 -5.596298      6.424740  
1 1 1 -8  13  4  o 147.273 4.3883 218.479 12.864  206.820 17.209  233.246 19.367  142.905 6.0211 151.641 6.3857 -8.736450      8.776664  
1 1 1 -8  13  5  f 37.145  1.7016 13.075  1.2268  10.771  1.5272  17.265  2.0597  32.785  2.3292 41.504  2.4814 -8.718369      3.403255  
1 1 1 -8  13  6  o 182.523 7.9657 347.416 28.884  326.183 38.282  375.478 44.010  176.428 10.849 188.617 11.667 -12.18944      15.93150  
1 1 1 -8  13  7  o 122.232 3.6404 149.756 8.8306  140.090 11.649  162.815 13.540  117.696 4.9487 126.767 5.3405 -9.070976      7.280839  
1 1 1 -8  13  8  o 63.697  1.9019 40.563  2.4152  38.827  3.2632  42.667  3.5917  62.202  2.6231 65.193  2.7546 -2.991547      3.803726  
1 1 1 -8  13  9  o 124.063 3.7035 154.598 9.1123  144.196 11.990  168.823 14.021  119.249 5.0271 128.878 5.4397 -9.629730      7.406909  
1 1 1 -8  13  10 o 133.523 3.9989 180.258 10.612  169.571 14.088  194.272 16.133  129.072 5.4574 137.975 5.8464 -8.902649      7.997778  
1 1 1 -8  13  12 o 85.785  2.5602 73.499  4.3522  68.300  5.7084  80.716  6.7259  82.242  3.4705 89.328  3.7647 -7.086525      5.120329  
1 1 1 -8  13  13 o 88.249  3.7327 0.0000  0.0000  ?       ?       78.982  6.5881  ?       ?      88.249  3.7327 ?              ?         
1 1 1 -8  13  14 o 44.054  1.9640 19.182  1.7106  22.598  2.6761  16.821  2.2243  47.291  2.8294 40.817  2.7247 6.474304       3.928069  
1 1 1 -8  13  15 o 129.123 6.1036 185.623 15.510  169.828 19.936  209.845 24.688  123.231 8.0887 135.014 9.1426 -11.78310      12.20714  
1 1 1 -8  13  16 o 39.343  1.4942 15.410  1.1035  14.975  1.3373  16.337  1.9532  38.556  1.7342 40.130  2.4336 -1.574211      2.988321  
1 1 1 -8  13  17 o 34.038  1.1346 11.666  0.7719  11.386  1.0673  11.973  1.1176  33.613  1.5876 34.463  1.6215 -0.8498001     2.269276  
1 1 1 -8  13  18 o 28.263  1.1618 7.7882  0.6095  7.3401  0.7268  8.8498  1.1187  26.993  1.3462 29.533  1.8939 -2.540274      2.323627  
1 1 1 -8  13  19 o 25.573  2.5746 7.4623  1.1558  11.271  1.6418  3.7209  1.6273  33.075  2.4819 18.071  4.5116 15.00439       5.149223  
1 1 1 -8  13  20 o 44.797  1.4890 20.362  1.3245  23.452  2.0205  18.034  1.7540  47.729  2.1167 41.866  2.0947 5.862946       2.977962  
1 1 1 -8  13  21 o 3.7725  1.3517 -0.7268 0.2637  -0.6471 0.2829  -1.2535 0.7273  2.7686  1.3707 4.7765  2.3302 -2.007863      2.703425  
1 1 1 -8  13  22 o 15.191  1.7262 3.2033  0.4047  4.0401  0.4824  1.2139  0.7438  19.959  1.2085 10.423  3.2339 9.536323       3.452348  
1 1 1 -8  13  23 o 16.114  2.2512 0.0000  0.0000  ?       ?       2.7657  0.7255  ?       ?      16.114  2.2512 ?              ?         
1 1 1 -8  13  24 o 21.484  1.2402 4.7304  0.5329  4.7304  0.5329  ?       ?       21.484  1.2402 ?       ?      ?              ?         
1 1 1 -8  13  25 o 4.9558  1.6931 -0.3141 0.2836  -0.3297 0.2999  -0.1814 0.8729  3.4063  1.6196 6.5054  2.9737 -3.099154      3.386122  
1 1 1 -8  13  26 o 17.225  1.5975 3.8741  0.4448  5.0749  0.5680  1.9695  0.7154  22.016  1.2900 12.433  2.9229 9.583546       3.194933  
1 1 1 -8  13  27 o 6.7938  1.8484 0.1729  0.2986  -0.0538 0.3292  1.2225  0.7086  4.2482  1.8960 9.3394  3.1735 -5.091291      3.696750  
1 1 1 -8  13  28 o 23.457  1.4214 5.9219  0.6668  5.9219  0.6668  ?       ?       23.457  1.4214 ?       ?      ?              ?         
1 1 1 -8  13  29 o 11.492  2.3957 2.0993  0.5680  2.4567  0.9746  1.9155  0.6990  11.638  3.7161 11.346  3.0245 0.2926035      4.791372  
1 1 1 -8  14  1  o 64.185  1.9186 41.288  2.4617  40.730  3.4200  41.889  3.5461  63.737  2.6830 64.633  2.7433 -0.8967934     3.837160  
1 1 1 -8  14  2  o 65.606  1.9578 43.158  2.5685  42.831  3.5941  43.498  3.6718  65.353  2.7498 65.858  2.7877 -0.5046310     3.915677  
1 1 1 -8  14  3  o 62.266  2.6403 38.253  3.2451  34.740  4.1977  43.470  5.1158  58.795  3.5698 65.737  3.8911 -6.942730      5.280550  
1 1 1 -8  14  4  o 58.055  2.4733 32.945  2.8171  29.391  3.5845  38.685  4.5559  54.089  3.3136 62.022  3.6728 -7.932869      4.946682  
1 1 1 -8  14  5  o 164.288 4.9336 273.250 16.083  255.419 21.204  297.403 24.678  158.181 6.7024 170.396 7.2415 -12.21542      9.867185  
1 1 1 -8  14  6  o 148.072 4.4397 221.792 13.063  208.502 17.327  239.287 19.881  143.077 6.0553 153.068 6.4943 -9.990173      8.879335  
1 1 1 -8  14  7  o 55.470  1.6848 30.830  1.8680  31.851  2.6990  29.892  2.5881  56.350  2.3949 54.591  2.3704 1.759212       3.369617  
1 1 1 -8  14  8  o 151.558 4.5668 230.924 13.637  211.378 17.561  260.611 21.643  143.824 6.1051 159.292 6.7934 -15.46793      9.133584  
1 1 1 -8  14  9  o 129.251 3.8670 167.982 9.9030  156.233 12.983  184.328 15.313  124.003 5.2350 134.498 5.6928 -10.49550      7.733918  
1 1 1 -8  14  10 o 32.981  1.5445 10.894  1.0188  10.894  1.0188  ?       ?       32.981  1.5445 ?       ?      ?              ?         
1 1 1 -8  14  11 o 15.788  0.8531 2.4837  0.2686  2.3423  0.3634  2.6541  0.3988  15.295  1.1879 16.281  1.2249 -0.9856930     1.706291  
1 1 1 -8  14  12 o 80.010  2.4040 64.097  3.8159  59.632  5.0256  70.176  5.8637  76.791  3.2723 83.230  3.5226 -6.438942      4.807962  
1 1 1 -8  14  13 o 104.895 4.6186 116.342 9.6814  113.999 13.377  118.920 14.030  103.868 6.4392 105.922 6.6228 -2.054192      9.237122  
1 1 1 -8  14  14 o 67.798  2.0498 46.430  2.7685  44.091  3.7213  49.330  4.1433  65.922  2.8225 69.674  2.9733 -3.751335      4.099621  
1 1 1 -8  14  15 o 22.204  1.2948 4.9507  0.5750  4.9507  0.5750  ?       ?       22.204  1.2948 ?       ?      ?              ?         
1 1 1 -8  14  16 o 49.222  1.5182 24.531  1.4929  25.364  2.1745  23.788  2.0531  50.002  2.1744 48.441  2.1192 1.561020       3.036311  
1 1 1 -8  14  17 o 11.192  1.0288 1.2386  0.2252  1.6627  0.3433  0.9181  0.2984  12.849  1.3359 9.5353  1.5649 3.313410       2.057560  
1 1 1 -8  14  18 o 14.363  3.3992 2.2590  0.9625  2.2590  0.9625  ?       ?       14.363  3.3992 ?       ?      ?              ?         
1 1 1 -8  14  19 o 27.639  1.1982 7.8766  0.6518  8.4593  0.8700  7.1311  0.9841  28.872  1.5067 26.407  1.8634 2.465223       2.396360  
1 1 1 -8  14  20 o 29.611  1.1803 9.0722  0.6881  9.8084  0.9219  8.1459  1.0341  31.051  1.4845 28.171  1.8354 2.879953       2.360583  
1 1 1 -8  14  21 o 23.739  1.2404 6.0939  0.5562  7.1509  0.7243  4.5742  0.8684  26.509  1.3661 20.968  2.0708 5.540974       2.480848  
1 1 1 -8  14  22 o 22.711  1.2501 5.5824  0.5292  6.1292  0.6620  4.6150  0.8805  24.490  1.3516 20.933  2.1033 3.556786       2.500125  
1 1 1 -8  14  24 o 12.896  1.7207 1.0172  0.3059  0.7463  0.3216  3.5886  0.9907  8.1739  1.9843 17.618  2.8117 -9.443805      3.441408  
1 1 1 -8  14  25 o 8.5393  1.6623 0.9886  0.2984  1.1334  0.3293  0.3247  0.7050  10.268  1.6036 6.8110  2.9122 3.456649       3.324518  
1 1 1 -8  14  27 o 6.1621  1.8900 0.3137  0.3067  0.3817  0.3154  -0.8641 1.3126  5.8883  2.1073 6.4360  3.1381 -0.5477271     3.779990  
1 1 1 -8  14  28 o 7.7828  2.2837 0.8473  0.5861  1.0658  0.8544  0.6530  0.8056  8.2768  3.3406 7.2889  3.1146 0.9879150      4.567326  
1 1 1 -8  14  29 o 7.5916  1.7566 -0.0350 0.3062  -0.4770 0.3347  2.2383  0.7590  3.2416  1.5813 11.942  3.1373 -8.699903      3.513241  
1 1 1 -8  15  1  o 69.319  2.9358 47.284  4.0004  42.671  5.1166  54.539  6.4164  65.099  3.9299 73.539  4.3626 -8.439751      5.871619  
1 1 1 -8  15  2  o 83.564  2.4846 69.752  4.1307  65.833  5.5117  74.774  6.2391  80.918  3.4057 86.209  3.6186 -5.290527      4.969244  
1 1 1 -8  15  3  o 93.620  2.7784 87.499  5.1649  81.950  6.8283  94.920  7.8961  90.208  3.7847 97.032  4.0688 -6.823914      5.556891  
1 1 1 -8  15  4  o 31.306  1.0460 9.7960  0.6543  9.4773  0.9009  10.152  0.9518  30.768  1.4639 31.843  1.4945 -1.075085      2.092028  
1 1 1 -8  15  5  o 91.033  2.7095 83.399  4.9266  81.086  6.7628  86.013  7.1913  89.702  3.7696 92.364  3.8929 -2.661484      5.418915  
1 1 1 -8  15  6  o 78.034  2.3173 61.190  3.6128  59.525  4.9749  63.048  5.2551  76.918  3.2339 79.149  3.3197 -2.230988      4.634507  
1 1 1 -8  15  7  o 92.375  2.7441 85.899  5.0609  82.978  6.9142  89.271  7.4277  90.701  3.8115 94.048  3.9489 -3.346924      5.488278  
1 1 1 -8  15  8  o 92.987  2.7660 86.596  5.1140  81.566  6.8029  93.131  7.7547  89.933  3.7822 96.041  4.0372 -6.107719      5.532091  
1 1 1 -8  15  9  o 76.678  2.2926 58.435  3.4781  53.963  4.5356  64.820  5.4191  73.193  3.0984 80.164  3.3800 -6.970612      4.585234  
1 1 1 -8  15  10 o 33.525  1.5469 0.0000  0.0000  ?       ?       11.264  1.0372  ?       ?      33.525  1.5469 ?              ?         
1 1 1 -8  15  11 o 56.678  2.4392 32.309  2.7441  30.706  3.6289  34.450  4.1937  55.081  3.2941 58.275  3.5982 -3.193886      4.878329  
1 1 1 -8  15  12 o 96.301  2.9209 93.615  5.5556  86.177  7.2055  104.519 8.7242  91.775  3.9256 100.827 4.3263 -9.051826      5.841876  
1 1 1 -8  15  13 o 96.098  2.9335 94.185  5.5828  87.389  7.3066  103.718 8.6539  92.116  3.9660 100.081 4.3235 -7.965004      5.866973  
1 1 1 -8  15  14 o 41.274  1.8399 0.0000  0.0000  ?       ?       17.182  1.5188  ?       ?      41.274  1.8399 ?              ?         
1 1 1 -8  15  15 o 49.007  1.5311 24.214  1.4939  22.834  2.0008  25.953  2.2457  47.458  2.1080 50.557  2.2210 -3.099308      3.062124  
1 1 1 -8  15  16 o 15.319  1.7320 2.0553  0.3488  3.0206  1.0343  1.9314  0.3706  16.790  3.1953 13.848  1.3380 2.941888       3.464076  
1 1 1 -8  15  17 o 16.802  0.8146 2.8387  0.2736  2.7233  0.3813  2.9613  0.3929  16.449  1.1589 17.154  1.1451 -0.7050152     1.629219  
1 1 1 -8  15  18 o 11.934  1.3455 0.0000  0.0000  ?       ?       1.4411  0.3212  ?       ?      11.934  1.3455 ?              ?         
1 1 1 -8  15  19 o 30.949  1.4708 0.0000  0.0000  ?       ?       9.7367  0.9104  ?       ?      30.949  1.4708 ?              ?         
1 1 1 -8  15  20 o 20.020  1.2992 4.0690  0.5202  4.0690  0.5202  ?       ?       20.020  1.2992 ?       ?      ?              ?         
1 1 1 -8  15  21 o 29.604  1.8679 0.0000  0.0000  ?       ?       9.1138  1.1060  ?       ?      29.604  1.8679 ?              ?         
1 1 1 -8  15  22 o 22.487  1.2964 5.3656  0.5759  6.2058  0.8076  4.4965  0.8213  24.397  1.6551 20.577  1.9958 3.820023       2.592795  
1 1 1 -8  15  23 o 10.580  1.4738 1.8990  0.3643  2.5213  0.4013  -1.0133 0.8681  15.652  1.2820 5.5079  2.6542 10.14372       2.947629  
1 1 1 -8  15  24 o 11.538  1.4615 2.1723  0.3705  3.1326  0.4393  -0.1930 0.6895  17.327  1.2678 5.7480  2.6339 11.57949       2.923078  
1 1 1 -8  15  25 o 3.9869  1.3595 -0.3873 0.2806  -0.1879 0.3081  -1.3572 0.6795  3.7713  1.7412 4.2025  2.0884 -0.4311831     2.719051  
1 1 1 -8  15  26 o 6.5503  3.0117 0.0038  0.9101  0.0038  0.9101  ?       ?       6.5503  3.0117 ?       ?      ?              ?         
1 1 1 -8  15  27 o 13.847  1.7518 2.7905  0.4049  3.3642  0.4861  1.4901  0.7319  17.702  1.3730 9.9913  3.2234 7.711160       3.503666  
1 1 1 -8  15  28 o 6.4501  1.7089 0.5257  0.3171  0.6979  0.3267  -2.2598 1.3143  7.5342  2.0940 5.3660  2.7013 2.168236       3.417862  
1 1 1 -8  16  1  o 67.252  2.0176 44.450  2.6709  40.290  3.4285  50.871  4.2599  63.351  2.7060 71.154  2.9934 -7.803268      4.035192  
1 1 1 -8  16  2  o 23.180  1.1906 0.0000  0.0000  ?       ?       5.3771  0.5520  ?       ?      23.180  1.1906 ?              ?         
1 1 1 -8  16  3  o 23.799  0.9036 5.6555  0.4293  5.8837  0.6309  5.4587  0.5859  24.245  1.3010 23.353  1.2544 0.8912430      1.807261  
1 1 1 -8  16  4  o 63.880  1.9058 40.921  2.4322  39.725  3.3451  42.262  3.5427  62.895  2.6593 64.865  2.7308 -1.969471      3.811690  
1 1 1 -8  16  5  o 74.994  2.2390 56.568  3.3580  56.218  4.7158  56.929  4.7827  74.760  3.1539 75.228  3.1788 -0.4677658     4.477954  
1 1 1 -8  16  6  o 152.614 4.5960 237.280 13.962  224.653 18.680  253.260 21.015  148.152 6.3044 157.076 6.6893 -8.923508      9.191997  
1 1 1 -8  16  7  o 162.384 4.9391 270.013 15.903  251.701 20.912  295.131 24.492  156.149 6.6961 168.620 7.2625 -12.47079      9.878299  
1 1 1 -8  16  8  o 35.728  1.6181 0.0000  0.0000  ?       ?       12.794  1.1562  ?       ?      35.728  1.6181 ?              ?         
1 1 1 -8  16  9  o 39.616  1.7771 15.811  1.4020  15.958  1.9024  15.635  2.0742  39.831  2.3881 39.401  2.6322 0.4295731      3.554106  
1 1 1 -8  16  10 o 93.651  3.9758 0.0000  0.0000  ?       ?       89.423  7.4468  ?       ?      93.651  3.9758 ?              ?         
1 1 1 -8  16  11 o 77.813  3.3231 0.0000  0.0000  ?       ?       61.674  5.1716  ?       ?      77.813  3.3231 ?              ?         
1 1 1 -8  16  12 o 98.654  3.0193 100.092 5.9163  93.889  7.8336  108.327 9.0264  95.257  4.1118 102.051 4.4225 -6.793922      6.038637  
1 1 1 -8  16  13 o 2.6854  1.3234 -0.5646 0.2563  -0.5646 0.2563  ?       ?       2.6854  1.3234 ?       ?      ?              ?         
1 1 1 -8  16  14 o 45.336  2.0583 21.040  1.8624  19.371  2.5511  22.945  2.7253  43.407  2.9386 47.266  2.8830 -3.859207      4.116628  
1 1 1 -8  16  15 o 29.568  1.4052 9.2034  0.7668  9.8011  0.9395  8.0106  1.3272  31.160  1.5075 27.977  2.3719 3.182468       2.810387  
1 1 1 -8  16  16 o 25.558  1.3582 0.0000  0.0000  ?       ?       6.5911  0.6943  ?       ?      25.558  1.3582 ?              ?         
1 1 1 -8  16  17 o 21.255  0.8878 4.5558  0.3770  4.3014  0.5213  4.8347  0.5459  20.633  1.2634 21.877  1.2475 -1.244675      1.775522  
1 1 1 -8  16  19 o 27.858  1.3878 0.0000  0.0000  ?       ?       7.8932  0.7732  ?       ?      27.858  1.3878 ?              ?         
1 1 1 -8  16  20 o 43.838  2.0216 0.0000  0.0000  ?       ?       20.091  1.7725  ?       ?      43.838  2.0216 ?              ?         
1 1 1 -8  16  21 o 10.105  1.5293 0.0238  0.2794  -0.3286 0.2949  3.1118  0.8729  3.4093  1.6139 16.800  2.5981 -13.39054      3.058543  
1 1 1 -8  16  22 o 18.697  1.2610 3.5901  0.4715  3.5901  0.4715  ?       ?       18.697  1.2610 ?       ?      ?              ?         
1 1 1 -8  16  24 o 15.521  1.6587 3.6344  0.5238  6.2146  0.6912  0.1548  0.8027  24.271  1.4239 6.7711  2.9963 17.49983       3.317403  
1 1 1 -8  16  25 o 11.833  3.5754 2.1146  0.9173  2.1146  0.9173  ?       ?       11.833  3.5754 ?       ?      ?              ?         
1 1 1 -8  16  26 o 15.884  2.4106 0.0000  0.0000  ?       ?       3.0836  0.7658  ?       ?      15.884  2.4106 ?              ?         
1 1 1 -8  16  27 o 9.2893  1.5688 1.3320  0.3125  1.6165  0.3555  0.3631  0.6560  12.166  1.4608 6.4122  2.7767 5.754073       3.137503  
1 1 1 -8  16  28 o 4.9651  2.3896 0.0000  0.0000  ?       ?       -0.4292 0.6980  ?       ?      4.9651  2.3896 ?              ?         
1 1 1 -8  17  1  o 50.088  1.5200 24.868  1.5102  23.026  1.9874  27.385  2.3232  47.923  2.0735 52.253  2.2230 -4.329971      3.039906  
1 1 1 -8  17  2  o 65.663  1.9655 43.046  2.5700  40.630  3.4447  46.079  3.8596  63.606  2.7078 67.721  2.8496 -4.115013      3.931019  
1 1 1 -8  17  3  o 109.057 3.2494 120.215 7.0787  116.896 9.7271  123.952 10.321  107.479 4.5251 110.635 4.6645 -3.155800      6.498758  
1 1 1 -8  17  4  o 122.528 3.6649 151.559 8.9276  142.760 11.872  163.010 13.544  118.535 5.0078 126.521 5.3524 -7.985855      7.329826  
1 1 1 -8  17  5  o 80.204  2.3899 64.676  3.8240  62.047  5.1912  67.795  5.6544  78.443  3.3089 81.966  3.4492 -3.523491      4.779757  
1 1 1 -8  17  6  o 131.355 5.7855 181.490 15.105  170.958 20.073  195.242 22.937  127.257 7.8867 135.452 8.4668 -8.194862      11.57092  
1 1 1 -8  17  7  o 88.532  3.7948 80.484  6.7062  77.814  9.1489  83.583  9.8589  87.000  5.2580 90.065  5.4732 -3.064438      7.589663  
1 1 1 -8  17  8  o 44.067  1.3681 19.348  1.1995  18.055  1.5999  21.008  1.8127  42.403  1.8865 45.730  1.9820 -3.326408      2.736262  
1 1 1 -8  17  9  o 49.964  2.1644 0.0000  0.0000  ?       ?       25.141  2.1628  ?       ?      49.964  2.1644 ?              ?         
1 1 1 -8  17  10 o 51.712  1.5817 26.940  1.6340  26.032  2.2473  27.959  2.3802  50.793  2.2122 52.630  2.2612 -1.836281      3.163362  
1 1 1 -8  17  11 o 66.302  2.0072 44.686  2.6573  43.181  3.6346  46.414  3.8949  65.126  2.7905 67.479  2.8860 -2.352371      4.014458  
1 1 1 -8  17  12 o 23.771  1.5108 5.9349  0.6596  5.1626  1.1521  6.3115  0.8044  22.512  2.5588 25.031  1.6069 -2.518644      3.021574  
1 1 1 -8  17  13 o 21.528  0.8720 4.6593  0.3754  4.6555  0.5268  4.6632  0.5351  21.520  1.2240 21.536  1.2424 -0.1606369E-01 1.744052  
1 1 1 -8  17  15 o 42.048  2.5951 0.0000  0.0000  ?       ?       18.282  2.1824  ?       ?      42.048  2.5951 ?              ?         
1 1 1 -8  17  16 f 29.262  1.4154 0.0000  0.0000  ?       ?       8.6751  0.8283  ?       ?      29.262  1.4154 ?              ?         
1 1 1 -8  17  17 o 40.869  1.8559 0.0000  0.0000  ?       ?       17.151  1.5169  ?       ?      40.869  1.8559 ?              ?         
1 1 1 -8  17  18 o 36.062  1.6693 0.0000  0.0000  ?       ?       13.331  1.2040  ?       ?      36.062  1.6693 ?              ?         
1 1 1 -8  17  19 o 40.448  1.9578 15.765  1.4665  23.615  2.7995  12.796  1.7217  46.298  3.0234 34.599  2.4880 11.69820       3.915533  
1 1 1 -8  17  22 o 9.8766  1.6209 1.0411  0.3202  1.0411  0.3202  ?       ?       9.8766  1.6209 ?       ?      ?              ?         
1 1 1 -8  17  23 o 21.122  2.4474 5.7551  0.9657  5.4135  1.2021  6.3768  1.6216  21.092  2.8497 21.151  3.9796 -0.5859756E-01 4.894702  
1 1 1 -8  17  24 o 4.4558  2.2119 0.0000  0.0000  ?       ?       -1.3547 0.7521  ?       ?      4.4558  2.2119 ?              ?         
1 1 1 -8  17  25 o 6.5808  2.8682 0.0000  0.0000  ?       ?       0.3295  0.7086  ?       ?      6.5808  2.8682 ?              ?         
1 1 1 -8  17  26 o 8.6626  2.0336 0.9242  0.3467  0.9242  0.3467  ?       ?       8.6626  2.0336 ?       ?      ?              ?         
1 1 1 -8  17  27 o 11.120  1.7359 2.0502  0.3553  2.3102  0.3966  0.9948  0.7991  14.507  1.3669 7.7335  3.1915 6.773880       3.471880  
1 1 1 -8  18  1  o 83.728  2.4936 70.433  4.1622  67.198  5.6189  74.366  6.1957  81.625  3.4419 85.832  3.6092 -4.206612      4.987299  
1 1 1 -8  18  2  o 57.999  1.7427 33.733  2.0189  32.527  2.7698  35.100  2.9488  56.899  2.4340 59.099  2.4948 -2.199982      3.485445  
1 1 1 -8  18  3  f 96.050  4.1130 94.974  7.8994  93.990  11.037  96.007  11.311  95.561  5.7748 96.540  5.8582 -0.9799423     8.225996  
1 1 1 -8  18  4  o 31.211  1.5055 9.6127  0.9300  11.787  1.4167  7.9662  1.2328  34.262  2.0675 28.160  2.1889 6.102386       3.010930  
1 1 1 -8  18  5  o 24.978  0.9708 6.1798  0.4811  5.7152  0.6336  6.8122  0.7393  23.884  1.3265 26.073  1.4177 -2.188095      1.941513  
1 1 1 -8  18  6  o 87.991  2.6428 78.153  4.6255  73.687  6.1652  83.903  6.9960  85.180  3.6189 90.801  3.8524 -5.620461      5.285597  
1 1 1 -8  18  7  o 37.576  1.2231 14.150  0.9173  14.672  1.3489  13.701  1.2511  38.215  1.7649 36.936  1.6937 1.279274       2.446108  
1 1 1 -8  18  8  o 49.204  1.5121 24.317  1.4844  23.138  2.0159  25.713  2.1940  47.913  2.1037 50.495  2.1725 -2.582893      3.024113  
1 1 1 -8  18  9  o 82.583  2.5178 69.892  4.1521  67.452  5.6837  72.684  6.0802  81.075  3.5052 84.092  3.6152 -3.016823      5.035500  
1 1 1 -8  18  10 o 61.203  2.6964 38.314  3.2671  34.934  4.2663  43.107  5.0803  58.071  3.6733 64.334  3.9484 -6.263165      5.392855  
1 1 1 -8  18  11 o 19.863  0.8352 3.9624  0.3318  3.9001  0.4681  4.0252  0.4703  19.706  1.1876 20.020  1.1746 -0.3144913     1.670394  
1 1 1 -8  18  12 o 49.605  1.8622 25.232  1.7488  25.341  2.9996  25.175  2.1524  49.478  3.0313 49.732  2.1640 -0.2536774     3.724471  
1 1 1 -8  18  13 o 5.1928  1.9241 0.0000  0.0000  ?       ?       0.2149  0.2653  ?       ?      5.1928  1.9241 ?              ?         
1 1 1 -8  18  14 o 30.353  1.4837 9.3260  0.9007  9.3260  0.9007  ?       ?       30.353  1.4837 ?       ?      ?              ?         
1 1 1 -8  18  15 o 53.608  1.6810 29.807  1.8021  29.470  2.5281  30.154  2.5694  53.305  2.3714 53.910  2.3831 -0.6057358     3.361902  
1 1 1 -8  18  16 o 6.4571  1.9848 0.0000  0.0000  ?       ?       0.4321  0.2811  ?       ?      6.4571  1.9848 ?              ?         
1 1 1 -8  18  17 o 23.467  1.5617 5.6330  0.7330  5.6330  0.7330  ?       ?       23.467  1.5617 ?       ?      ?              ?         
1 1 1 -8  18  18 o 37.840  1.5797 15.361  1.1747  17.316  1.6005  13.078  1.7297  40.722  1.9651 34.959  2.4740 5.763092       3.159460  
1 1 1 -8  18  19 o 7.7768  1.2588 0.6158  0.2077  0.2814  0.2764  1.0490  0.3147  5.4974  1.9723 10.056  1.5646 -4.558778      2.517527  
1 1 1 -8  18  20 o 10.949  1.1680 1.1973  0.2262  0.4464  0.2863  2.4444  0.3690  6.4460  2.0077 15.452  1.1941 -9.005496      2.335970  
1 1 1 -8  18  21 o 5.7395  2.0664 0.0000  0.0000  ?       ?       0.3317  0.3037  ?       ?      5.7395  2.0664 ?              ?         
1 1 1 -8  18  22 o 21.260  1.3224 5.1662  0.5294  6.0695  0.6920  3.8916  0.8221  23.976  1.4432 18.544  2.2165 5.432159       2.644891  
1 1 1 -8  18  23 o 15.640  1.3416 2.5939  0.4197  2.5939  0.4197  ?       ?       15.640  1.3416 ?       ?      ?              ?         
1 1 1 -8  18  24 o 3.9764  1.8002 -0.0883 0.3070  -0.0883 0.3070  ?       ?       3.9764  1.8002 ?       ?      ?              ?         
1 1 1 -8  18  25 o 4.8833  1.6902 -0.7247 0.5322  -1.2215 0.9464  -0.4948 0.6437  5.0078  2.4853 4.7588  2.2913 0.2490177      3.380367  
1 1 1 -8  18  26 o 14.423  1.6942 3.0121  0.4020  3.5471  0.4881  1.8840  0.7088  17.967  1.3583 10.878  3.1042 7.088902       3.388397  
1 1 1 -8  19  1  o 72.048  3.0589 52.893  4.4066  52.336  6.1477  53.482  6.3195  71.669  4.2889 72.426  4.3628 -0.7568359     6.117897  
1 1 1 -8  19  2  o 124.254 3.7681 158.044 9.3138  149.107 12.420  169.527 14.078  120.385 5.1586 128.122 5.4941 -7.737396      7.536294  
1 1 1 -8  19  4  o 37.489  1.1985 13.823  0.8875  12.374  1.1502  15.958  1.3955  35.113  1.6378 39.865  1.7503 -4.751732      2.397040  
1 1 1 -8  19  5  o 41.024  1.2823 16.909  1.0518  16.452  1.4653  17.394  1.5106  40.454  1.8111 41.595  1.8158 -1.140839      2.564640  
1 1 1 -8  19  6  o 40.382  1.2756 16.394  1.0299  15.932  1.4368  16.883  1.4771  39.796  1.8052 40.968  1.8027 -1.171947      2.551197  
1 1 1 -8  19  7  o 55.018  2.4227 30.134  2.6159  26.648  3.3304  35.749  4.2267  51.046  3.2622 58.989  3.5827 -7.942589      4.845323  
1 1 1 -8  19  8  o 84.961  3.8355 74.473  6.3066  65.672  7.8202  90.844  10.666  78.557  4.9774 91.366  5.8368 -12.80886      7.670905  
1 1 1 -8  19  9  o 34.494  1.5855 0.0000  0.0000  ?       ?       11.987  1.0938  ?       ?      34.494  1.5855 ?              ?         
1 1 1 -8  19  11 f 31.953  1.0905 10.212  0.6933  9.2656  0.9258  11.421  1.0462  30.287  1.5284 33.619  1.5560 -3.332117      2.181095  
1 1 1 -8  19  12 o 25.559  1.3127 0.0000  0.0000  ?       ?       6.5872  0.6710  ?       ?      25.559  1.3127 ?              ?         
1 1 1 -8  19  13 o 21.144  1.2523 0.0000  0.0000  ?       ?       4.5149  0.5296  ?       ?      21.144  1.2523 ?              ?         
1 1 1 -8  19  14 o 39.296  1.5929 16.269  1.2032  17.206  1.5344  14.772  1.9387  40.996  1.8714 37.596  2.5783 3.400173       3.185896  
1 1 1 -8  19  15 o 19.754  0.9337 3.9387  0.3679  3.5636  0.5033  4.3690  0.5390  18.744  1.3425 20.764  1.2980 -2.019840      1.867391  
1 1 1 -8  19  16 o 4.0415  1.3815 -0.3217 0.2455  -0.1709 0.2604  -1.5289 0.7369  3.5525  1.6240 4.5304  2.2354 -0.9779642     2.763068  
1 1 1 -8  19  17 o 23.176  1.2995 0.0000  0.0000  ?       ?       5.4806  0.6024  ?       ?      23.176  1.2995 ?              ?         
1 1 1 -8  19  18 o 11.594  1.0106 1.3932  0.2314  1.1343  0.3238  1.6636  0.3308  10.456  1.5483 12.731  1.2994 -2.274781      2.021240  
1 1 1 -8  19  19 o 18.942  1.2698 3.6870  0.4811  3.6870  0.4811  ?       ?       18.942  1.2698 ?       ?      ?              ?         
1 1 1 -8  19  20 o 19.350  2.9498 4.5809  1.1416  4.5809  1.1416  ?       ?       19.350  2.9498 ?       ?      ?              ?         
1 1 1 -8  19  21 o 26.504  1.5040 7.4494  0.7972  7.4494  0.7972  ?       ?       26.504  1.5040 ?       ?      ?              ?         
1 1 1 -8  19  22 o 18.976  0.9214 3.8072  0.3495  3.9382  0.4935  3.6754  0.4950  19.324  1.2770 18.628  1.3287 0.6957054      1.842873  
1 1 1 -8  19  23 o 13.993  1.4637 2.1158  0.4096  2.1158  0.4096  ?       ?       13.993  1.4637 ?       ?      ?              ?         
1 1 1 -8  19  24 o 8.2289  2.0473 0.8350  0.3360  0.8350  0.3360  ?       ?       8.2289  2.0473 ?       ?      ?              ?         
1 1 1 -8  19  25 o 11.622  1.4697 2.3757  0.4471  3.6273  0.5373  -0.4399 0.8059  18.004  1.4922 5.2405  2.5325 12.76398       2.939394  
1 1 1 -8  20  1  o 72.888  2.1964 53.618  3.1890  50.696  4.2832  57.253  4.7768  70.698  3.0292 75.077  3.1813 -4.378494      4.392836  
1 1 1 -8  20  2  o 31.659  1.0521 10.047  0.6654  9.4265  0.9243  10.715  0.9588  30.644  1.5081 32.674  1.4672 -2.030748      2.104110  
1 1 1 -8  20  3  o 52.726  1.6090 28.042  1.6961  27.361  2.3571  28.772  2.4423  52.066  2.2636 53.386  2.2874 -1.320023      3.218079  
1 1 1 -8  20  4  o 34.821  1.8190 11.891  1.2387  8.9553  1.6112  16.136  1.9371  29.707  2.7117 39.935  2.4253 -10.22724      3.638068  
1 1 1 -8  20  5  o 41.696  1.9053 17.483  1.5800  15.514  2.1122  19.984  2.3808  39.058  2.7039 44.334  2.6851 -5.275665      3.810612  
1 1 1 -8  20  6  o 60.044  1.8316 36.525  2.1926  34.567  2.9603  38.905  3.2634  58.291  2.5392 61.798  2.6403 -3.507290      3.663218  
1 1 1 -8  20  7  o 67.222  2.0495 46.205  2.7508  44.385  3.7606  48.300  4.0343  65.826  2.8565 68.619  2.9397 -2.793556      4.098926  
1 1 1 -8  20  8  o 61.327  1.8811 38.185  2.2919  35.622  3.0367  41.577  3.4937  59.005  2.5732 63.649  2.7446 -4.643372      3.762177  
1 1 1 -8  20  9  o 15.396  0.8323 2.3775  0.2557  2.6097  0.3714  2.1682  0.3526  16.110  1.1526 14.681  1.2010 1.429159       1.664622  
1 1 1 -8  20  10 o 10.702  1.3271 1.1549  0.2840  1.1549  0.2840  ?       ?       10.702  1.3271 ?       ?      ?              ?         
1 1 1 -8  20  11 o 51.774  1.6126 27.573  1.6696  27.146  2.3344  28.021  2.3888  51.369  2.2722 52.179  2.2890 -0.8105202     3.225266  
1 1 1 -8  20  13 o 60.105  2.8315 40.372  3.3955  42.655  5.0182  38.443  4.6116  61.548  4.0766 58.662  3.9306 2.886013       5.662923  
1 1 1 -8  20  14 o 10.181  1.3983 1.0531  0.2847  1.0531  0.2847  ?       ?       10.181  1.3983 ?       ?      ?              ?         
1 1 1 -8  20  15 o 24.594  0.9770 6.1359  0.4782  6.4213  0.7193  5.9098  0.6401  25.087  1.4336 24.101  1.3279 0.9858303      1.954088  
1 1 1 -8  20  16 o 14.812  0.9413 2.1985  0.2754  2.7490  0.4218  1.7893  0.3636  16.406  1.2853 13.217  1.3755 3.189803       1.882599  
1 1 1 -8  20  17 o 26.792  1.4070 0.0000  0.0000  ?       ?       7.4064  0.7539  ?       ?      26.792  1.4070 ?              ?         
1 1 1 -8  20  18 o 18.196  2.0550 4.2123  0.5456  3.1803  1.1908  4.4865  0.6139  15.618  3.8352 20.774  1.4775 -5.156344      4.109983  
1 1 1 -8  20  19 o 8.6160  1.7392 0.8239  0.2892  0.8239  0.2892  ?       ?       8.6160  1.7392 ?       ?      ?              ?         
1 1 1 -8  20  21 o 12.741  1.3224 0.0000  0.0000  ?       ?       1.7185  0.3370  ?       ?      12.741  1.3224 ?              ?         
1 1 1 -8  20  23 o 11.725  1.6978 1.5227  0.3227  1.3489  0.3593  2.2461  0.7333  10.954  1.6403 12.496  2.9731 -1.542789      3.395592  
1 1 1 -8  20  24 o 6.3307  2.1060 0.5069  0.3121  0.5069  0.3121  ?       ?       6.3307  2.1060 ?       ?      ?              ?         
1 1 1 -8  21  1  o 17.476  1.6631 1.0635  0.3196  7.1739  1.4183  0.7367  0.3280  26.573  2.6688 8.3793  1.9853 18.19329       3.326256  
1 1 1 -8  21  2  o 30.503  1.6481 9.5862  0.9874  7.8266  1.4337  11.174  1.3619  27.750  2.5832 33.257  2.0475 -5.507072      3.296221  
1 1 1 -8  21  3  o 70.581  2.1516 50.603  3.0178  47.253  4.0025  55.016  4.5940  67.953  2.9451 73.210  3.1375 -5.256805      4.303198  
1 1 1 -8  21  4  o 20.522  1.1614 0.0000  0.0000  ?       ?       4.2280  0.4767  ?       ?      20.522  1.1614 ?              ?         
1 1 1 -8  21  5  o 24.112  1.2418 0.0000  0.0000  ?       ?       5.8423  0.5988  ?       ?      24.112  1.2418 ?              ?         
1 1 1 -8  21  6  o 24.827  1.2480 0.0000  0.0000  ?       ?       6.1991  0.6197  ?       ?      24.827  1.2480 ?              ?         
1 1 1 -8  21  7  o 19.118  1.1635 0.0000  0.0000  ?       ?       3.6758  0.4449  ?       ?      19.118  1.1635 ?              ?         
1 1 1 -8  21  8  o 31.647  1.4724 0.0000  0.0000  ?       ?       10.119  0.9319  ?       ?      31.647  1.4724 ?              ?         
1 1 1 -8  21  9  o 38.103  1.2280 14.739  0.9344  14.949  1.3637  14.554  1.2829  38.344  1.7782 37.863  1.6942 0.4812088      2.456057  
1 1 1 -8  21  10 o 38.277  1.2403 14.944  0.9493  14.579  1.3387  15.314  1.3465  37.799  1.7708 38.754  1.7372 -0.9554329     2.480612  
1 1 1 -8  21  11 o 15.670  2.3742 0.0000  0.0000  ?       ?       2.5511  0.7441  ?       ?      15.670  2.3742 ?              ?         
1 1 1 -8  21  12 o 39.621  1.2929 16.118  1.0235  16.072  1.4791  16.161  1.4178  39.542  1.8703 39.700  1.7856 -0.1571999     2.585804  
1 1 1 -8  21  13 o 29.859  1.0696 8.9717  0.6294  9.8948  0.9954  8.3568  0.8125  31.081  1.6013 28.637  1.4186 2.444485       2.139248  
1 1 1 -8  21  14 o 15.806  1.2402 2.5405  0.3920  2.5405  0.3920  ?       ?       15.806  1.2402 ?       ?      ?              ?         
1 1 1 -8  21  15 o 16.984  0.8995 2.9379  0.3046  3.1099  0.4527  2.7957  0.4117  17.428  1.2989 16.541  1.2446 0.8878460      1.798937  
1 1 1 -8  21  16 o 18.922  1.7769 4.2247  0.5361  3.4442  1.0577  4.4946  0.6220  17.016  3.2250 20.828  1.4931 -3.812487      3.553874  
1 1 1 -8  21  17 o 15.016  0.9086 2.3286  0.2707  1.9640  0.3744  2.7283  0.3920  13.755  1.3610 16.277  1.2041 -2.521996      1.817173  
1 1 1 -8  21  18 o 12.775  0.9506 1.7048  0.2416  1.4757  0.3301  1.9690  0.3544  11.833  1.3950 13.718  1.2918 -1.885430      1.901264  
1 1 1 -8  21  19 o 19.013  0.9115 3.7877  0.3452  3.3931  0.4861  4.1889  0.4902  17.970  1.3526 20.055  1.2221 -2.085491      1.822949  
1 1 1 -8  21  21 o 11.565  1.4313 1.4411  0.3311  1.4411  0.3311  ?       ?       11.565  1.4313 ?       ?      ?              ?         
1 1 1 -8  21  22 o 8.9773  1.3639 1.0142  0.2443  1.3272  0.3291  0.6301  0.3646  10.950  1.5028 7.0046  2.2764 3.945314       2.727751  
1 1 1 -8  21  23 o 10.639  1.1983 1.3243  0.2435  1.5965  0.3445  1.0529  0.3441  11.992  1.4366 9.2866  1.9183 2.705187       2.396623  
1 1 1 -8  22  1  o 33.844  1.1144 11.516  0.7530  10.605  1.0397  12.520  1.0920  32.436  1.6027 35.252  1.5488 -2.816277      2.228799  
1 1 1 -8  22  2  f 38.204  1.2185 14.736  0.9297  14.845  1.3544  14.638  1.2784  38.328  1.7668 38.079  1.6786 0.2491417      2.437073  
1 1 1 -8  22  3  o 26.769  0.9334 7.2062  0.4984  7.2836  0.7334  7.1398  0.6794  26.896  1.3635 26.641  1.2751 0.2555408      1.866813  
1 1 1 -8  22  4  o 34.557  1.1220 12.067  0.7744  11.999  1.1219  12.128  1.0704  34.455  1.6281 34.659  1.5442 -0.2038193     2.243901  
1 1 1 -8  22  5  o 30.932  1.0327 9.6407  0.6359  9.8738  0.9509  9.4520  0.8553  31.257  1.5211 30.607  1.3972 0.6497574      2.065428  
1 1 1 -8  22  6  o 26.166  0.9528 6.8267  0.4956  5.9852  0.6628  7.8939  0.7464  24.356  1.3606 27.976  1.3341 -3.620249      1.905535  
1 1 1 -8  22  7  o 50.050  2.1823 0.0000  0.0000  ?       ?       25.711  2.1845  ?       ?      50.050  2.1823 ?              ?         
1 1 1 -8  22  8  o 55.756  2.5397 33.641  2.8290  34.950  4.1194  32.473  3.8919  56.734  3.6305 54.779  3.5524 1.955021       5.079387  
1 1 1 -8  22  9  o 15.056  1.3639 0.5682  0.2366  0.2231  0.2435  6.4228  1.0028  5.1070  1.8492 25.004  2.0053 -19.89747      2.727772  
1 1 1 -8  22  10 o 19.279  0.8627 3.7537  0.3323  3.9397  0.4834  3.5871  0.4575  19.730  1.2250 18.829  1.2150 0.9018955      1.725385  
1 1 1 -8  22  11 o 51.448  2.0206 28.065  1.9346  29.109  3.4401  27.582  2.3396  51.519  3.3387 51.376  2.2769 0.1429291      4.041177  
1 1 1 -8  22  12 o 9.9495  1.4253 1.0099  0.2836  1.0099  0.2836  ?       ?       9.9495  1.4253 ?       ?      ?              ?         
1 1 1 -8  22  13 o 22.316  1.5869 4.6099  0.5545  6.5083  1.3627  4.2332  0.6070  24.341  2.7991 20.291  1.4958 4.049328       3.173729  
1 1 1 -8  22  14 o 28.612  1.5302 9.3461  0.7860  7.2207  1.3546  10.425  0.9650  25.504  2.6557 31.719  1.5212 -6.215698      3.060498  
1 1 1 -8  22  15 o 8.0928  1.2923 0.7050  0.2055  0.5267  0.2773  0.9222  0.3062  6.9353  1.9299 9.2504  1.7191 -2.315129      2.584552  
1 1 1 -8  22  16 o 29.732  1.4510 0.0000  0.0000  ?       ?       9.2920  0.8629  ?       ?      29.732  1.4510 ?              ?         
1 1 1 -8  22  17 o 8.8817  1.2041 0.8537  0.2083  0.4353  0.2761  1.4073  0.3175  6.2185  1.9770 11.545  1.3752 -5.326285      2.408267  
1 1 1 -8  22  18 o 3.4282  1.6078 -0.2376 0.2798  -0.2376 0.2798  ?       ?       3.4282  1.6078 ?       ?      ?              ?         
1 1 1 -8  22  20 o 19.890  1.2809 3.8472  0.4373  3.3296  0.4924  5.7822  0.9520  17.603  1.3986 22.178  2.1463 -4.575052      2.561773  
1 1 1 -8  22  21 o 3.3558  1.1319 -0.3803 0.2149  -0.6260 0.2926  -0.0928 0.3165  2.7567  1.3700 3.9549  1.8022 -1.198231      2.263762  
1 1 1 -8  23  1  o 38.212  1.2289 14.800  0.9385  14.056  1.3190  15.563  1.3357  37.230  1.7714 39.195  1.7039 -1.964939      2.457875  
1 1 1 -8  23  2  o 49.484  2.1345 0.0000  0.0000  ?       ?       25.017  2.1125  ?       ?      49.484  2.1345 ?              ?         
1 1 1 -8  23  3  o 31.706  1.0725 10.158  0.6770  10.233  1.0085  10.096  0.9134  31.797  1.5858 31.615  1.4446 0.1818829      2.145097  
1 1 1 -8  23  4  o 19.047  1.1326 0.0000  0.0000  ?       ?       3.6526  0.4315  ?       ?      19.047  1.1326 ?              ?         
1 1 1 -8  23  5  o 41.729  1.8606 18.150  1.5499  17.895  2.1218  18.443  2.2695  41.462  2.5588 41.997  2.7019 -0.5358887     3.721286  
1 1 1 -8  23  6  o 35.191  1.5933 12.609  1.1027  11.819  1.4175  13.820  1.7548  33.894  2.0911 36.487  2.4046 -2.592396      3.186681  
1 1 1 -8  23  7  o 56.886  1.7825 33.798  2.0279  33.349  2.8528  34.256  2.8832  56.500  2.5246 57.271  2.5172 -0.7708435     3.565074  
1 1 1 -8  23  8  o 22.216  1.2567 0.0000  0.0000  ?       ?       4.9979  0.5584  ?       ?      22.216  1.2567 ?              ?         
1 1 1 -8  23  10 o 16.864  1.2240 2.8858  0.4129  2.8858  0.4129  ?       ?       16.864  1.2240 ?       ?      ?              ?         
1 1 1 -8  23  11 o 7.0303  2.0715 0.3098  0.2966  0.0833  1.1174  0.3270  0.3076  8.1697  3.5808 5.8909  2.0839 2.278772       4.143040  
1 1 1 -8  23  12 o 10.814  0.9676 1.2056  0.2078  1.3767  0.2952  1.0374  0.2925  11.597  1.2725 10.031  1.4579 1.566118       1.935135  
1 1 1 -8  23  13 f 3.6058  1.2782 -0.5959 0.2420  -0.5324 0.2634  -0.9399 0.6129  2.7596  1.3593 4.4520  2.1651 -1.692368      2.556450  
1 1 1 -8  23  14 o 5.4821  2.0335 0.0000  0.0000  ?       ?       0.2713  0.2965  ?       ?      5.4821  2.0335 ?              ?         
1 1 1 -8  23  15 o 20.463  0.8697 4.3394  0.3553  4.5629  0.5214  4.1456  0.4855  20.944  1.2448 19.981  1.2148 0.9623451      1.739306  
1 1 1 -8  23  18 o 8.4537  1.5152 1.0383  0.2931  1.3054  0.3327  0.1121  0.6196  10.986  1.5143 5.9216  2.6249 5.064018       3.030400  
1 1 1 -8  23  20 o 8.7531  1.2956 0.8908  0.2290  1.3780  0.3396  0.4842  0.3102  11.182  1.5183 6.3239  2.0997 4.858295       2.591125  
1 1 1 -8  23  21 o 11.914  1.6500 2.7054  0.4992  -0.2147 1.0262  3.6104  0.5713  5.9876  2.8855 17.840  1.6011 -11.85247      3.299973  
1 1 1 -8  24  1  o 28.259  1.3191 0.0000  0.0000  ?       ?       8.0710  0.7455  ?       ?      28.259  1.3191 ?              ?         
1 1 1 -8  24  2  o 16.215  1.1023 2.7541  0.3291  2.9036  0.4011  2.4462  0.5756  16.963  1.1824 15.467  1.8608 1.495785       2.204676  
1 1 1 -8  24  3  o 10.439  1.4794 1.4691  0.2599  1.7604  0.2979  0.5432  0.5312  13.213  1.1275 7.6657  2.7356 5.547017       2.958883  
1 1 1 -8  24  4  o 45.398  2.0075 0.0000  0.0000  ?       ?       21.180  1.8227  ?       ?      45.398  2.0075 ?              ?         
1 1 1 -8  24  5  o 59.862  2.6538 0.0000  0.0000  ?       ?       37.813  3.1773  ?       ?      59.862  2.6538 ?              ?         
1 1 1 -8  24  6  o 34.742  1.1622 12.327  0.8056  12.348  1.1810  12.308  1.1016  34.745  1.6996 34.739  1.5856 0.5619049E-02  2.324378  
1 1 1 -8  24  8  o 11.708  1.9176 1.8965  0.3851  0.6149  0.9488  2.1493  0.4214  8.9067  3.5497 14.510  1.4520 -5.603618      3.835190  
1 1 1 -8  24  9  o 8.6798  1.2727 0.8114  0.2140  0.9279  0.3028  0.6952  0.3024  9.3465  1.6813 8.0132  1.9111 1.333229       2.545410  
1 1 1 -8  24  10 o 3.6164  1.6460 -0.1471 0.2624  -0.1471 0.2624  ?       ?       3.6164  1.6460 ?       ?      ?              ?         
1 1 1 -8  24  11 o 8.9105  1.6729 0.0000  0.0000  ?       ?       0.8534  0.2871  ?       ?      8.9105  1.6729 ?              ?         
1 1 1 -8  24  12 o 21.688  1.2186 0.0000  0.0000  ?       ?       4.8239  0.5286  ?       ?      21.688  1.2186 ?              ?         
1 1 1 -8  24  13 o 14.643  1.0150 2.2887  0.2885  2.8959  0.4084  1.6838  0.4077  16.711  1.2220 12.574  1.6211 4.137779       2.030086  
1 1 1 -8  24  14 o 16.442  0.8824 2.8186  0.2897  3.0046  0.4239  2.6555  0.3969  16.948  1.2505 15.935  1.2453 1.012116       1.764838  
1 1 1 -8  24  15 o 16.411  1.5407 3.2226  0.4445  4.5357  0.6197  1.8314  0.6378  20.646  1.5008 12.176  2.6911 8.469939       3.081323  
1 1 1 -8  24  16 o 11.207  1.0440 1.3427  0.2336  1.2540  0.3194  1.4447  0.3425  10.810  1.4773 11.604  1.4757 -0.7936954     2.088079  
1 1 1 -8  24  17 o 11.155  1.0382 1.3463  0.2311  1.4010  0.3222  1.2884  0.3318  11.420  1.4106 10.889  1.5236 0.5311213      2.076305  
1 1 1 -8  24  18 o 10.688  1.5492 1.2545  0.3312  1.2545  0.3312  ?       ?       10.688  1.5492 ?       ?      ?              ?         
1 1 1 -8  24  19 o 5.0230  1.7214 -0.2226 0.3387  -0.3607 0.9907  -0.2043 0.3604  6.0586  2.8990 3.9874  1.8571 2.071165       3.442775  
1 1 1 -8  24  20 o 4.6964  1.9674 0.0000  0.0000  ?       ?       0.1558  0.3108  ?       ?      4.6964  1.9674 ?              ?         
1 1 1 -8  25  1  o 24.284  1.1978 0.0000  0.0000  ?       ?       5.9623  0.5817  ?       ?      24.284  1.1978 ?              ?         
1 1 1 -8  25  2  o 46.704  1.4806 22.550  1.3821  21.579  1.9162  23.602  1.9953  45.654  2.0986 47.754  2.0892 -2.099342      2.961243  
1 1 1 -8  25  3  o 7.3891  1.5928 0.5779  0.2287  0.5779  0.2287  ?       ?       7.3891  1.5928 ?       ?      ?              ?         
1 1 1 -8  25  4  f 32.854  1.4948 0.0000  0.0000  ?       ?       11.008  0.9822  ?       ?      32.854  1.4948 ?              ?         
1 1 1 -8  25  5  o 4.9726  1.6223 -0.1450 0.3056  -2.4349 1.0391  0.0718  0.3197  5.1202  2.5497 4.8250  2.0066 0.2952580      3.244628  
1 1 1 -8  25  6  o 16.852  1.1772 0.0000  0.0000  ?       ?       2.8815  0.3968  ?       ?      16.852  1.1772 ?              ?         
1 1 1 -8  25  9  o 5.8187  1.8864 0.3523  0.2504  0.3523  0.2504  ?       ?       5.8187  1.8864 ?       ?      ?              ?         
1 1 1 -8  25  10 f 16.941  2.1029 4.6508  0.5092  1.4942  1.1553  5.4117  0.5672  10.914  4.0205 22.969  1.2347 -12.05515      4.205817  
1 1 1 -8  25  11 o 25.665  1.2976 0.0000  0.0000  ?       ?       6.8467  0.6660  ?       ?      25.665  1.2976 ?              ?         
1 1 1 -8  25  12 o 6.4771  1.8690 0.4736  0.2556  0.4736  0.2556  ?       ?       6.4771  1.8690 ?       ?      ?              ?         
1 1 1 -8  25  14 o 18.116  1.2287 0.0000  0.0000  ?       ?       3.4453  0.4452  ?       ?      18.116  1.2287 ?              ?         
1 1 1 -8  25  15 o 4.8813  2.0159 0.0000  0.0000  ?       ?       0.1516  0.3192  ?       ?      4.8813  2.0159 ?              ?         
1 1 1 -8  25  16 o 23.598  1.5098 6.0532  0.7125  6.0532  0.7125  ?       ?       23.598  1.5098 ?       ?      ?              ?         
1 1 1 -8  25  17 o 3.9345  1.4093 -0.8172 0.3561  -2.4591 1.0424  -0.6002 0.3789  4.5102  2.2860 3.3587  1.6489 1.151551       2.818626  
1 1 1 -8  25  18 o 15.145  1.2461 2.4752  0.3775  2.4752  0.3775  ?       ?       15.145  1.2461 ?       ?      ?              ?         
1 1 1 -8  25  19 o 7.9243  1.9592 0.7820  0.3091  0.7820  0.3091  ?       ?       7.9243  1.9592 ?       ?      ?              ?         
1 1 1 -8  26  1  o 28.757  1.9229 8.2949  1.0308  4.9367  1.3070  13.820  1.6765  21.267  3.0729 36.248  2.3126 -14.98115      3.845847  
1 1 1 -8  26  2  o 11.902  1.5151 2.2834  0.4817  -2.1227 1.0440  3.4748  0.5429  5.3604  2.6487 18.444  1.4717 -13.08337      3.030142  
1 1 1 -8  26  3  o 23.442  1.2212 0.0000  0.0000  ?       ?       5.5849  0.5725  ?       ?      23.442  1.2212 ?              ?         
1 1 1 -8  26  4  o 15.570  1.2540 0.0000  0.0000  ?       ?       2.4714  0.3905  ?       ?      15.570  1.2540 ?              ?         
1 1 1 -8  26  5  o 16.616  1.1343 0.0000  0.0000  ?       ?       2.8104  0.3770  ?       ?      16.616  1.1343 ?              ?         
1 1 1 -8  26  6  o 4.1467  1.7203 0.0598  0.2341  0.0598  0.2341  ?       ?       4.1467  1.7203 ?       ?      ?              ?         
1 1 1 -8  26  7  o 6.3443  1.2197 0.4256  0.1872  0.7333  0.2524  0.0497  0.2790  8.2745  1.5816 4.4140  1.8572 3.860459       2.439384  
1 1 1 -8  26  8  o 19.942  1.1647 0.0000  0.0000  ?       ?       4.0719  0.4645  ?       ?      19.942  1.1647 ?              ?         
1 1 1 -8  26  9  o 10.443  1.2966 1.1345  0.2708  1.1345  0.2708  ?       ?       10.443  1.2966 ?       ?      ?              ?         
1 1 1 -8  26  10 o 6.8651  1.3968 0.6191  0.2301  0.8084  0.2587  -0.0975 0.5034  8.5962  1.5626 5.1340  2.3158 3.462230       2.793694  
1 1 1 -8  26  11 o 7.1564  1.1115 0.5924  0.2063  1.1236  0.2695  -0.1589 0.3205  10.366  1.3001 3.9470  1.8032 6.418784       2.223052  
1 1 1 -8  26  12 o 6.3676  2.6879 0.0000  0.0000  ?       ?       0.2976  0.5876  ?       ?      6.3676  2.6879 ?              ?         
1 1 1 -8  26  13 o 23.113  1.2608 0.0000  0.0000  ?       ?       5.6283  0.5828  ?       ?      23.113  1.2608 ?              ?         
1 1 1 -8  26  14 o 21.992  1.1216 5.2734  0.4857  5.1781  0.6326  5.4103  0.7580  21.914  1.4433 22.070  1.7172 -0.1557407     2.243218  
1 1 1 -8  26  16 o 2.9522  1.4375 -0.4151 0.2720  -0.4151 0.2720  ?       ?       2.9522  1.4375 ?       ?      ?              ?         
1 1 1 -8  26  17 f 2.9548  1.4344 -0.3727 0.2669  -0.3727 0.2669  ?       ?       2.9548  1.4344 ?       ?      ?              ?         
1 1 1 -8  27  1  o 22.713  1.1856 0.0000  0.0000  ?       ?       5.2580  0.5386  ?       ?      22.713  1.1856 ?              ?         
1 1 1 -8  27  2  o 7.3956  1.8883 0.0000  0.0000  ?       ?       0.5975  0.2803  ?       ?      7.3956  1.8883 ?              ?         
1 1 1 -8  27  4  o 22.527  1.2071 0.0000  0.0000  ?       ?       5.1942  0.5439  ?       ?      22.527  1.2071 ?              ?         
1 1 1 -8  27  5  o 10.985  0.8795 1.2398  0.1907  1.2488  0.2510  1.2276  0.2933  11.055  1.1353 10.915  1.3435 0.1403131      1.758922  
1 1 1 -8  27  7  o 12.675  1.4153 1.9544  0.3493  3.8419  0.5112  0.3011  0.4784  19.172  1.3331 6.1772  2.4970 12.99531       2.830619  
1 1 1 -8  27  8  o 8.3137  1.2627 1.0188  0.2456  1.4450  0.2868  -0.1518 0.4754  11.770  1.2184 4.8571  2.2120 6.913245       2.525319  
1 1 1 -8  27  9  o 12.807  1.3349 0.0000  0.0000  ?       ?       1.7183  0.3419  ?       ?      12.807  1.3349 ?              ?         
1 1 1 -8  27  10 o 9.0516  1.4463 0.8736  0.2618  0.8736  0.2618  ?       ?       9.0516  1.4463 ?       ?      ?              ?         
1 1 1 -8  27  11 o 14.469  0.8635 2.1917  0.2489  2.4757  0.3617  1.9364  0.3430  15.382  1.1758 13.556  1.2650 1.825463       1.727056  
1 1 1 -8  27  12 o 17.622  1.8803 3.8995  0.5241  3.8330  1.0763  3.9202  0.6001  16.306  3.4106 18.939  1.5843 -2.632912      3.760633  
1 1 1 -8  27  13 o 11.181  1.3547 1.3393  0.3029  1.3393  0.3029  ?       ?       11.181  1.3547 ?       ?      ?              ?         
1 1 1 -8  27  14 o 14.303  1.3695 2.2282  0.3918  2.2282  0.3918  ?       ?       14.303  1.3695 ?       ?      ?              ?         
1 1 1 -8  27  15 o 6.0402  1.9644 0.4474  0.2715  0.4474  0.2715  ?       ?       6.0402  1.9644 ?       ?      ?              ?         
1 1 1 -8  27  16 o 7.1860  1.3958 0.6688  0.2127  0.7870  0.2763  0.4969  0.3333  8.1167  1.7521 6.2554  2.1732 1.861210       2.791586  
1 1 1 -8  28  1  o 3.2195  1.5346 0.0000  0.0000  ?       ?       -0.3227 0.2709  ?       ?      3.2195  1.5346 ?              ?         
1 1 1 -8  28  2  o 11.866  0.8193 1.3682  0.1891  1.1239  0.2364  1.8021  0.3150  10.479  1.1279 13.252  1.1886 -2.773365      1.638572  
1 1 1 -8  28  3  o 3.3582  1.5810 0.0000  0.0000  ?       ?       -0.2740 0.2772  ?       ?      3.3582  1.5810 ?              ?         
1 1 1 -8  28  4  o 22.870  1.1867 5.6089  0.5406  6.2252  0.7711  5.0134  0.7581  24.181  1.5945 21.560  1.7580 2.621494       2.373415  
1 1 1 -8  28  5  f 5.2544  1.9988 0.0000  0.0000  ?       ?       0.2487  0.2909  ?       ?      5.2544  1.9988 ?              ?         
1 1 1 -8  28  6  o 15.839  0.8103 2.5193  0.2521  2.1723  0.3217  3.0718  0.4059  14.488  1.1103 17.190  1.1806 -2.702270      1.620672  
1 1 1 -8  28  7  o 13.529  0.8241 1.8465  0.2185  1.6494  0.2774  2.1687  0.3547  12.633  1.0978 14.426  1.2294 -1.793037      1.648213  
1 1 1 -8  28  8  o 21.762  0.9047 4.5156  0.3694  6.4863  0.6833  3.7019  0.4391  24.701  1.3832 18.823  1.1664 5.878031       1.809325  
1 1 1 -8  28  9  o 11.786  2.1866 1.7189  0.4058  2.2090  1.1271  1.6458  0.4350  11.382  3.9925 12.190  1.7844 -0.8075600     4.373126  
1 1 1 -8  28  10 o 14.722  1.2066 2.2847  0.3553  2.2847  0.3553  ?       ?       14.722  1.2066 ?       ?      ?              ?         
1 1 1 -8  28  11 o 2.9502  1.4271 -0.3631 0.2583  -0.3631 0.2583  ?       ?       2.9502  1.4271 ?       ?      ?              ?         
1 1 1 -8  28  12 o 9.1265  1.2417 0.9800  0.2199  1.2077  0.3099  0.7492  0.3120  10.451  1.4823 7.8016  1.9925 2.649892       2.483422  
1 1 1 -8  28  13 o 11.922  1.3612 1.5424  0.3246  1.5424  0.3246  ?       ?       11.922  1.3612 ?       ?      ?              ?         
1 1 1 -8  28  14 o 5.7011  1.0860 0.1206  0.2135  0.8957  0.2873  -0.8368 0.3192  8.7305  1.7060 2.6716  1.3443 6.058909       2.171975  
1 1 1 -8  29  1  o 9.8311  1.5094 0.0000  0.0000  ?       ?       1.0271  0.2968  ?       ?      9.8311  1.5094 ?              ?         
1 1 1 -8  29  3  o 20.111  1.2904 4.2279  0.5191  4.2279  0.5191  ?       ?       20.111  1.2904 ?       ?      ?              ?         
1 1 1 -8  29  4  o 25.385  1.2847 0.0000  0.0000  ?       ?       6.7421  0.6522  ?       ?      25.385  1.2847 ?              ?         
1 1 1 -8  29  5  o 8.5062  1.5513 0.7988  0.2541  0.7988  0.2541  ?       ?       8.5062  1.5513 ?       ?      ?              ?         
1 1 1 -8  29  6  o 7.4431  2.2250 0.2939  0.3803  1.5087  1.1222  0.1363  0.4042  9.6619  3.8575 5.2242  2.2185 4.437750       4.449902  
1 1 1 -8  29  8  o 4.4845  1.2889 0.1216  0.1891  0.2384  0.2451  -0.0503 0.2974  4.9418  1.8458 4.0272  1.7996 0.9145765      2.577890  
1 1 1 -8  29  9  o 17.036  0.9131 2.9826  0.3037  3.6168  0.5000  2.6119  0.3823  18.361  1.3617 15.711  1.2167 2.649734       1.826112  
1 1 1 -8  29  10 o 2.6454  1.3030 -0.4443 0.2419  -0.4443 0.2419  ?       ?       2.6454  1.3030 ?       ?      ?              ?         
1 1 1 -8  29  11 o 8.8562  1.0616 1.1078  0.2966  2.1868  0.3551  -1.3861 0.5398  14.296  1.2418 3.4164  1.7222 10.87955       2.123223  
1 1 1 -8  29  12 o 9.1671  1.4382 0.6151  0.2322  0.3101  0.2545  2.1323  0.5676  5.2403  1.8911 13.094  2.1673 -7.853524      2.876370  
1 1 1 -8  30  1  o 9.0720  3.7600 1.1908  1.1166  1.1908  1.1166  ?       ?       9.0720  3.7600 ?       ?      ?              ?         
1 1 1 -8  30  2  o 9.3094  2.0253 1.2724  0.4167  0.4933  1.0884  1.4062  0.4511  7.6895  3.4392 10.929  2.1399 -3.239830      4.050583  
1 1 1 -8  30  3  o 14.512  1.1509 2.1996  0.3340  2.1996  0.3340  ?       ?       14.512  1.1509 ?       ?      ?              ?         
1 1 1 -8  30  4  o 6.5461  1.1404 0.4825  0.1925  0.8779  0.2545  -0.0460 0.2942  9.0573  1.4048 4.0350  1.7968 5.022290       2.280762  
1 1 1 -8  30  5  f 14.260  0.8571 2.1140  0.2420  2.5756  0.3654  1.7533  0.3230  15.653  1.1673 12.866  1.2553 2.787073       1.714175  
1 1 1 -8  30  7  f 14.425  0.8250 2.1899  0.2372  1.9718  0.3223  2.4476  0.3503  13.635  1.1820 15.214  1.1513 -1.578639      1.650028  
1 1 1 -8  30  8  o 9.5589  1.5177 0.0000  0.0000  ?       ?       1.0063  0.2901  ?       ?      9.5589  1.5177 ?              ?         
1 1 1 -8  30  9  o 7.0708  1.4385 0.1471  0.2221  -0.1727 0.2457  1.5765  0.5194  3.2430  1.5184 10.899  2.4436 -7.655771      2.876901  
1 1 1 -8  30  10 o 10.271  1.4941 1.5222  0.2816  1.8177  0.3374  0.8431  0.5115  12.922  1.3055 7.6203  2.6880 5.301873       2.988232  
1 1 1 -8  31  1  o 7.1086  1.9234 0.0000  0.0000  ?       ?       0.5957  0.2801  ?       ?      7.1086  1.9234 ?              ?         
1 1 1 -8  31  2  o 11.115  1.2040 1.3038  0.2676  1.3038  0.2676  ?       ?       11.115  1.2040 ?       ?      ?              ?         
1 1 1 -8  31  3  o 11.355  1.3734 0.0000  0.0000  ?       ?       1.3843  0.3119  ?       ?      11.355  1.3734 ?              ?         
1 1 1 -8  31  4  o 3.0389  1.4040 -0.1242 0.2008  -0.1242 0.2008  ?       ?       3.0389  1.4040 ?       ?      ?              ?         
1 1 1 -8  31  5  o 14.887  1.1644 2.3530  0.3467  2.3530  0.3467  ?       ?       14.887  1.1644 ?       ?      ?              ?         
1 1 1 -8  31  6  o 13.478  1.3110 2.2231  0.3094  2.5317  0.3876  1.6813  0.5135  15.377  1.2603 11.578  2.2993 3.798268       2.622004  
1 1 1 -8  31  7  o 9.5276  1.2776 1.4030  0.2965  2.2227  0.3685  -0.1042 0.4996  14.292  1.2891 4.7638  2.2063 9.527771       2.555260  
1 1 1 -8  31  8  o 6.7124  1.3095 0.6247  0.2458  0.9681  0.2892  -0.2674 0.4662  9.1128  1.6474 4.3120  2.0359 4.800766       2.618902  
1 1 1 -8  32  1  f 4.7503  1.9193 0.0000  0.0000  ?       ?       0.1844  0.2824  ?       ?      4.7503  1.9193 ?              ?         
1 1 1 -8  32  2  o 8.7370  1.2036 1.0504  0.2504  1.7741  0.3223  -0.0509 0.3976  12.910  1.2483 4.5637  2.0584 8.346695       2.407289  
1 1 1 -8  32  3  o 9.2495  1.3548 0.7285  0.2232  0.4261  0.2508  1.8782  0.4891  5.9429  1.8840 12.556  1.9476 -6.613164      2.709691  
1 1 1 -8  32  4  o 7.9779  1.2635 0.9601  0.2308  1.3038  0.2728  0.0951  0.4328  10.982  1.2420 4.9743  2.2008 6.007238       2.527028  
1 1 1 -8  32  5  o 3.9969  1.2924 -0.0290 0.1987  0.0185  0.2213  -0.2265 0.4510  3.6754  1.6024 4.3185  2.0282 -0.6430430     2.584828  
1 1 1 -8  33  1  o 5.8914  1.7006 0.4135  0.2115  0.4135  0.2115  ?       ?       5.8914  1.7006 ?       ?      ?              ?         
1 1 1 -7  -29 3  o 10.793  1.2397 0.0000  0.0000  ?       ?       1.2618  0.2676  ?       ?      10.793  1.2397 ?              ?         
1 1 1 -7  -29 4  o 6.9977  1.2326 0.5816  0.1695  0.6119  0.2683  0.5614  0.2186  7.0701  1.8686 6.9253  1.6080 0.1447744      2.465247  
1 1 1 -7  -29 5  o 9.0557  1.1186 0.9616  0.1908  0.6212  0.2700  1.3013  0.2697  7.1262  1.8704 10.985  1.2276 -3.859010      2.237285  
1 1 1 -7  -29 6  o 3.6602  1.1395 -0.1061 0.1714  0.1772  0.2637  -0.3131 0.2255  4.5800  1.8529 2.7403  1.3269 1.839672       2.279044  
1 1 1 -7  -29 7  f 7.5911  1.1876 0.7200  0.1909  0.3159  0.2809  1.0666  0.2602  5.3022  1.9769 9.8801  1.3167 -4.577970      2.375299  
1 1 1 -7  -29 8  o 8.0790  1.1541 0.8097  0.1981  0.2390  0.2832  1.3562  0.2771  4.9470  1.9494 11.211  1.2360 -6.264040      2.308216  
1 1 1 -7  -29 9  o 7.3979  0.9343 0.0801  0.2073  1.7136  0.3609  -0.7248 0.2533  12.455  1.4488 2.3412  1.1801 10.11341       1.868552  
1 1 1 -7  -29 10 o 7.4845  1.1978 0.6571  0.2154  0.0898  0.3053  1.2199  0.3041  4.4518  1.9103 10.517  1.4456 -6.065383      2.395656  
1 1 1 -7  -29 11 o 4.9998  1.3661 0.1551  0.2141  0.4942  0.3228  -0.1111 0.2860  6.2978  2.1419 3.7018  1.6963 2.595973       2.732255  
1 1 1 -7  -29 12 o 3.5852  1.1888 -0.2043 0.2142  -0.1455 0.3192  -0.2525 0.2889  3.8097  1.7640 3.3607  1.5940 0.4490685      2.377518  
1 1 1 -7  -29 13 o 5.5141  1.3891 0.2453  0.2340  -0.1798 0.3288  0.6812  0.3330  3.7729  1.7637 7.2553  2.1467 -3.482344      2.778276  
1 1 1 -7  -29 14 o 4.8936  1.3297 0.0967  0.2236  -0.3477 0.3193  0.5244  0.3133  3.3646  1.6185 6.4227  2.1101 -3.058101      2.659357  
1 1 1 -7  -29 15 o 6.9931  1.5265 0.5538  0.2456  1.0085  0.4005  0.2798  0.3109  8.7785  2.2662 5.2078  2.0457 3.570695       3.052982  
1 1 1 -7  -29 16 o 6.3562  1.5376 0.3961  0.2512  0.9117  0.4154  0.0988  0.3155  8.2073  2.3877 4.5052  1.9378 3.702094       3.075152  
1 1 1 -7  -29 17 o 9.7766  2.0009 0.0000  0.0000  ?       ?       1.1844  0.3777  ?       ?      9.7766  2.0009 ?              ?         
1 1 1 -7  -28 1  o 8.0735  1.0099 0.7115  0.1542  0.3358  0.2015  1.2428  0.2396  5.3476  1.6880 10.799  1.1093 -5.451747      2.019851  
1 1 1 -7  -28 3  o 3.9808  1.7390 0.0134  0.2617  0.0134  0.2617  ?       ?       3.9808  1.7390 ?       ?      ?              ?         
1 1 1 -7  -28 4  o 5.2763  1.6877 0.3200  0.2010  0.3200  0.2010  ?       ?       5.2763  1.6877 ?       ?      ?              ?         
1 1 1 -7  -28 5  o 9.4759  0.8652 0.9488  0.1630  0.8387  0.2178  1.0892  0.2458  8.8545  1.2299 10.097  1.2173 -1.242836      1.730445  
1 1 1 -7  -28 6  o 8.3914  1.0151 0.7163  0.1614  0.2563  0.2039  1.4887  0.2642  4.8877  1.6996 11.895  1.1105 -7.007496      2.030208  
1 1 1 -7  -28 7  o 17.854  0.7592 3.0710  0.2570  2.5560  0.3090  4.2254  0.4627  15.684  0.9852 20.024  1.1553 -4.340424      1.518317  
1 1 1 -7  -28 8  o 5.2017  1.0611 0.2087  0.1520  0.6060  0.2235  -0.1333 0.2073  7.3188  1.5719 3.0845  1.4258 4.234357       2.122168  
1 1 1 -7  -28 9  o 10.631  1.1301 1.1867  0.2403  1.1867  0.2403  ?       ?       10.631  1.1301 ?       ?      ?              ?         
1 1 1 -7  -28 11 o 6.0633  1.2215 0.4225  0.1550  0.4005  0.2119  0.4479  0.2275  5.9069  1.7008 6.2197  1.7535 -0.3127198     2.442909  
1 1 1 -7  -28 12 o 4.2555  1.2154 0.1264  0.1597  0.1426  0.2173  0.1073  0.2354  4.2913  1.7023 4.2198  1.7352 0.7143402E-01  2.430781  
1 1 1 -7  -28 13 o 6.5777  1.7231 0.5028  0.2294  0.5028  0.2294  ?       ?       6.5777  1.7231 ?       ?      ?              ?         
1 1 1 -7  -28 15 o 5.0695  1.8239 0.2802  0.2365  0.2802  0.2365  ?       ?       5.0695  1.8239 ?       ?      ?              ?         
1 1 1 -7  -28 16 o 5.8692  1.8585 0.4060  0.2441  0.4060  0.2441  ?       ?       5.8692  1.8585 ?       ?      ?              ?         
1 1 1 -7  -28 17 o 3.2322  1.6044 0.0000  0.0000  ?       ?       -0.7986 0.3954  ?       ?      3.2322  1.6044 ?              ?         
1 1 1 -7  -28 18 o 7.3090  1.3775 0.4120  0.2897  1.4740  0.4423  -0.3863 0.3835  10.911  2.1018 3.7075  1.7811 7.203040       2.755007  
1 1 1 -7  -28 19 o 7.2311  1.4458 0.6206  0.2860  -0.0762 0.4175  1.2368  0.3926  4.4823  2.0521 9.9800  2.0373 -5.497682      2.891670  
1 1 1 -7  -28 20 o 6.0959  1.5188 0.0033  0.2991  1.1327  0.4885  -0.6741 0.3783  8.9583  2.5838 3.2334  1.5970 5.724839       3.037517  
1 1 1 -7  -27 1  o 3.9555  1.0683 0.0703  0.1293  0.2711  0.1965  -0.0829 0.1716  4.9869  1.6713 2.9241  1.3310 2.062873       2.136569  
1 1 1 -7  -27 3  o 2.7006  1.2905 -0.2295 0.1947  -0.2295 0.1947  ?       ?       2.7006  1.2905 ?       ?      ?              ?         
1 1 1 -7  -27 5  o 6.3492  1.4142 0.5358  0.2005  0.6293  0.2102  -0.4078 0.6679  7.5531  1.4431 5.1453  2.4325 2.407741       2.828330  
1 1 1 -7  -27 7  o 9.3191  1.1648 0.0000  0.0000  ?       ?       0.9087  0.2171  ?       ?      9.3191  1.1648 ?              ?         
1 1 1 -7  -27 8  o 2.5285  1.2323 -0.3361 0.2016  -0.3361 0.2016  ?       ?       2.5285  1.2323 ?       ?      ?              ?         
1 1 1 -7  -27 9  o 7.6497  0.9881 0.6347  0.1474  0.5677  0.2093  0.7007  0.2077  7.1485  1.5107 8.1508  1.2739 -1.002320      1.976139  
1 1 1 -7  -27 10 o 12.239  0.9956 1.5480  0.2437  1.5480  0.2437  ?       ?       12.239  0.9956 ?       ?      ?              ?         
1 1 1 -7  -27 11 o 4.7143  1.1090 0.1486  0.1466  0.4500  0.2188  -0.0969 0.1974  6.2946  1.6983 3.1339  1.4268 3.160609       2.218098  
1 1 1 -7  -27 13 o 4.2179  1.6647 0.1344  0.2068  0.1344  0.2068  ?       ?       4.2179  1.6647 ?       ?      ?              ?         
1 1 1 -7  -27 14 o 7.9191  1.7176 0.0000  0.0000  ?       ?       0.7150  0.2644  ?       ?      7.9191  1.7176 ?              ?         
1 1 1 -7  -27 15 o 10.942  0.9168 1.3191  0.1912  1.6528  0.2612  0.9338  0.2807  12.607  1.0361 9.2772  1.5129 3.330029       1.833686  
1 1 1 -7  -27 16 o 4.0990  1.1245 -0.1627 0.1734  -0.6121 0.2334  0.3910  0.2591  2.3454  1.1727 5.8525  1.9190 -3.507067      2.248987  
1 1 1 -7  -27 17 o 5.9767  2.1053 0.4049  0.3137  0.4049  0.3137  ?       ?       5.9767  2.1053 ?       ?      ?              ?         
1 1 1 -7  -27 19 o 4.4178  1.7209 0.1741  0.2190  0.1741  0.2190  ?       ?       4.4178  1.7209 ?       ?      ?              ?         
1 1 1 -7  -27 20 o 12.864  1.0509 1.7323  0.2704  1.7323  0.2704  ?       ?       12.864  1.0509 ?       ?      ?              ?         
1 1 1 -7  -27 21 o 4.1170  1.8498 0.0000  0.0000  ?       ?       -0.0346 0.3181  ?       ?      4.1170  1.8498 ?              ?         
1 1 1 -7  -27 23 o 3.6894  1.8262 0.0000  0.0000  ?       ?       -0.8318 0.5017  ?       ?      3.6894  1.8262 ?              ?         
1 1 1 -7  -26 1  o 13.802  0.9922 0.0000  0.0000  ?       ?       1.9686  0.2739  ?       ?      13.802  0.9922 ?              ?         
1 1 1 -7  -26 2  o 11.295  1.8465 1.4216  0.4171  1.4216  0.4171  ?       ?       11.295  1.8465 ?       ?      ?              ?         
1 1 1 -7  -26 3  o 13.362  0.9665 0.0000  0.0000  ?       ?       1.8404  0.2583  ?       ?      13.362  0.9665 ?              ?         
1 1 1 -7  -26 4  o 2.5250  1.2043 0.0000  0.0000  ?       ?       -0.1993 0.1675  ?       ?      2.5250  1.2043 ?              ?         
1 1 1 -7  -26 5  o 2.3962  1.1624 0.0000  0.0000  ?       ?       -0.2806 0.1747  ?       ?      2.3962  1.1624 ?              ?         
1 1 1 -7  -26 6  o 9.1200  0.8074 0.8849  0.1421  1.1068  0.1970  0.6441  0.2052  10.395  0.9475 7.8454  1.3075 2.549210       1.614753  
1 1 1 -7  -26 8  o 15.039  0.6884 2.2706  0.2037  2.0637  0.2615  2.5901  0.3249  14.205  0.9206 15.873  1.0236 -1.667568      1.376703  
1 1 1 -7  -26 9  o 11.416  0.7263 1.3421  0.1656  1.3874  0.2305  1.2938  0.2379  11.626  0.9913 11.206  1.0617 0.4205532      1.452537  
1 1 1 -7  -26 10 o 13.237  0.9608 1.7957  0.2544  1.7957  0.2544  ?       ?       13.237  0.9608 ?       ?      ?              ?         
1 1 1 -7  -26 11 o 6.2881  1.5747 0.4372  0.1978  0.4372  0.1978  ?       ?       6.2881  1.5747 ?       ?      ?              ?         
1 1 1 -7  -26 12 o 10.238  0.8370 1.0997  0.1673  1.3768  0.2383  0.8302  0.2350  11.570  1.0299 8.9053  1.3196 2.664702       1.673970  
1 1 1 -7  -26 13 o 10.526  0.8193 1.1570  0.1710  1.2252  0.2321  1.0760  0.2530  10.898  1.0649 10.155  1.2455 0.7420588      1.638638  
1 1 1 -7  -26 14 o 6.6690  1.2079 0.4951  0.1609  0.4500  0.2129  0.5550  0.2455  6.3350  1.6605 7.0031  1.7546 -0.6681132     2.415784  
1 1 1 -7  -26 15 o 5.0036  1.8905 0.0000  0.0000  ?       ?       0.2318  0.2588  ?       ?      5.0036  1.8905 ?              ?         
1 1 1 -7  -26 16 o 2.5336  1.2748 0.0000  0.0000  ?       ?       -0.8032 0.2872  ?       ?      2.5336  1.2748 ?              ?         
1 1 1 -7  -26 17 o 5.7872  1.3355 0.3728  0.2245  0.6200  0.2578  -0.4036 0.4568  7.3638  1.7696 4.2107  2.0006 3.153090       2.670920  
1 1 1 -7  -26 18 o 10.115  1.3024 1.1050  0.2242  1.0480  0.2582  1.2796  0.4519  9.9463  1.2978 10.283  2.2586 -0.3368835     2.604892  
1 1 1 -7  -26 19 o 6.2578  1.1715 0.3754  0.1968  0.8802  0.2784  -0.1287 0.2782  8.8462  1.6352 3.6694  1.6779 5.176764       2.342937  
1 1 1 -7  -26 21 o 4.6173  1.6601 0.2166  0.1959  0.2166  0.1959  ?       ?       4.6173  1.6601 ?       ?      ?              ?         
1 1 1 -7  -26 22 o 3.1305  1.5215 0.0000  0.0000  ?       ?       -0.4267 0.3019  ?       ?      3.1305  1.5215 ?              ?         
1 1 1 -7  -26 23 o 6.5565  2.0422 0.0000  0.0000  ?       ?       0.5253  0.2962  ?       ?      6.5565  2.0422 ?              ?         
1 1 1 -7  -26 24 o 8.6842  1.1934 0.9240  0.1925  1.0517  0.2432  0.7097  0.3149  9.8714  1.2316 7.4969  2.0445 2.374520       2.386864  
1 1 1 -7  -26 25 o 5.0190  1.3257 0.1488  0.1879  -0.0620 0.2310  0.5617  0.3233  3.4438  1.5602 6.5941  2.1436 -3.150300      2.651315  
1 1 1 -7  -25 1  o 25.808  1.1921 7.0841  0.6105  6.5285  0.8044  7.8387  0.9375  24.689  1.6292 26.927  1.7408 -2.237909      2.384242  
1 1 1 -7  -25 2  o 18.620  0.8982 3.5563  0.3306  3.1505  0.4297  4.1453  0.5177  17.366  1.2372 19.873  1.3025 -2.507763      1.796448  
1 1 1 -7  -25 3  o 10.578  0.7731 1.1577  0.1601  1.1529  0.2530  1.1610  0.2068  10.523  1.2022 10.633  0.9724 -0.1096468     1.546196  
1 1 1 -7  -25 4  o 2.6406  0.8971 -0.3332 0.1342  -0.0918 0.2102  -0.4992 0.1743  3.2916  1.4899 1.9897  0.9998 1.301813       1.794273  
1 1 1 -7  -25 5  o 4.4636  1.5871 0.1901  0.1787  0.1901  0.1787  ?       ?       4.4636  1.5871 ?       ?      ?              ?         
1 1 1 -7  -25 6  o 21.475  1.0264 4.7329  0.4408  4.7329  0.4408  ?       ?       21.475  1.0264 ?       ?      ?              ?         
1 1 1 -7  -25 7  o 6.6044  1.4019 0.0000  0.0000  ?       ?       0.4726  0.1796  ?       ?      6.6044  1.4019 ?              ?         
1 1 1 -7  -25 8  o 7.1133  1.3275 0.0000  0.0000  ?       ?       0.5419  0.1818  ?       ?      7.1133  1.3275 ?              ?         
1 1 1 -7  -25 9  o 5.1205  1.8607 0.2475  0.2467  0.2475  0.2467  ?       ?       5.1205  1.8607 ?       ?      ?              ?         
1 1 1 -7  -25 10 o 8.1631  1.1076 0.6563  0.1732  1.0964  0.2887  0.4088  0.2165  10.235  1.4102 6.0915  1.7082 4.143241       2.215119  
1 1 1 -7  -25 11 o 19.808  0.9754 4.1017  0.3863  3.9726  0.5383  4.2389  0.5547  19.486  1.3812 20.131  1.3777 -0.6446609     1.950821  
1 1 1 -7  -25 12 o 14.619  0.9053 2.1476  0.2600  2.7043  0.4167  1.7927  0.3327  16.111  1.2932 13.128  1.2672 2.983213       1.810634  
1 1 1 -7  -25 13 o 4.7145  1.2841 0.1416  0.1876  -0.0945 0.2845  0.3232  0.2495  3.8813  1.7464 5.5477  1.8830 -1.666392      2.568137  
1 1 1 -7  -25 14 o 5.2797  1.3072 0.2530  0.1958  -0.0777 0.3139  0.4637  0.2506  4.1322  1.8476 6.4271  1.8496 -2.294917      2.614313  
1 1 1 -7  -25 15 o 11.558  1.1519 0.0000  0.0000  ?       ?       1.3869  0.2663  ?       ?      11.558  1.1519 ?              ?         
1 1 1 -7  -25 16 f 8.6489  1.0253 0.8538  0.1630  1.0420  0.2139  0.5932  0.2517  10.044  1.0649 7.2534  1.7523 2.791062       2.050523  
1 1 1 -7  -25 17 o 5.4655  1.9281 0.0000  0.0000  ?       ?       0.3051  0.2632  ?       ?      5.4655  1.9281 ?              ?         
1 1 1 -7  -25 18 o 4.2937  1.6317 0.1550  0.1937  0.1550  0.1937  ?       ?       4.2937  1.6317 ?       ?      ?              ?         
1 1 1 -7  -25 20 o 5.9451  2.0099 0.0000  0.0000  ?       ?       0.3948  0.2842  ?       ?      5.9451  2.0099 ?              ?         
1 1 1 -7  -25 21 o 3.7401  1.5587 0.0595  0.1936  0.0595  0.1936  ?       ?       3.7401  1.5587 ?       ?      ?              ?         
1 1 1 -7  -25 22 o 12.313  1.6974 0.0000  0.0000  ?       ?       1.6821  0.4180  ?       ?      12.313  1.6974 ?              ?         
1 1 1 -7  -25 23 o 5.4399  1.2615 0.3093  0.2040  0.5727  0.2445  -0.2929 0.3698  7.0178  1.7470 3.8620  1.8204 3.155840       2.523093  
1 1 1 -7  -25 24 o 3.7053  1.1272 -0.0045 0.1635  0.1470  0.1993  -0.3161 0.2858  4.1820  1.6390 3.2287  1.5478 0.9532290      2.254314  
1 1 1 -7  -25 25 o 7.6717  0.9903 0.4284  0.1631  0.0058  0.1915  1.5417  0.3109  3.4205  1.4910 11.923  1.3037 -8.502307      1.980530  
1 1 1 -7  -25 26 o 3.5799  1.6984 0.0000  0.0000  ?       ?       -0.2701 0.3281  ?       ?      3.5799  1.6984 ?              ?         
1 1 1 -7  -24 1  o 11.024  0.8853 0.0000  0.0000  ?       ?       1.2374  0.1952  ?       ?      11.024  0.8853 ?              ?         
1 1 1 -7  -24 2  o 8.1141  1.1956 0.6764  0.1940  0.6764  0.1940  ?       ?       8.1141  1.1956 ?       ?      ?              ?         
1 1 1 -7  -24 3  o 12.877  0.8667 1.6795  0.2232  1.6795  0.2232  ?       ?       12.877  0.8667 ?       ?      ?              ?         
1 1 1 -7  -24 4  o 3.9303  1.9651 0.0000  0.0000  ?       ?       -1.6628 0.6515  ?       ?      3.9303  1.9651 ?              ?         
1 1 1 -7  -24 5  o 14.647  0.6621 2.1203  0.1888  1.9497  0.2373  2.4150  0.3118  13.881  0.8546 15.413  1.0115 -1.531861      1.324198  
1 1 1 -7  -24 6  o 10.312  0.9474 1.0789  0.1954  1.0789  0.1954  ?       ?       10.312  0.9474 ?       ?      ?              ?         
1 1 1 -7  -24 7  o 17.242  0.6982 3.0326  0.2397  3.2408  0.3320  2.8059  0.3464  17.878  0.9284 16.605  1.0431 1.272902       1.396439  
1 1 1 -7  -24 8  o 10.287  0.9827 0.0000  0.0000  ?       ?       1.0746  0.2022  ?       ?      10.287  0.9827 ?              ?         
1 1 1 -7  -24 11 o 5.9958  1.0543 0.3627  0.1308  0.2049  0.1713  0.5833  0.2026  4.5864  1.5604 7.4052  1.4183 -2.818797      2.108682  
1 1 1 -7  -24 12 o 8.8155  1.0603 0.7913  0.1869  0.7913  0.1869  ?       ?       8.8155  1.0603 ?       ?      ?              ?         
1 1 1 -7  -24 13 o 14.934  0.6673 2.2608  0.1983  2.5760  0.2860  1.9688  0.2752  15.946  0.8967 13.922  0.9885 2.024570       1.334584  
1 1 1 -7  -24 14 o 7.4605  1.2118 0.5702  0.1808  0.5702  0.1808  ?       ?       7.4605  1.2118 ?       ?      ?              ?         
1 1 1 -7  -24 15 o 9.9545  0.8867 1.1125  0.1563  1.4677  0.2096  0.6672  0.2347  12.032  0.8710 7.8773  1.5448 4.154346       1.773440  
1 1 1 -7  -24 16 o 2.6649  1.2587 -0.1971 0.1785  -0.1971 0.1785  ?       ?       2.6649  1.2587 ?       ?      ?              ?         
1 1 1 -7  -24 18 o 10.606  0.8068 1.1606  0.1696  1.1364  0.2244  1.1928  0.2590  10.500  1.0688 10.712  1.2089 -0.2125816     1.613630  
1 1 1 -7  -24 19 o 5.2958  1.4854 0.1553  0.2590  -0.1750 0.3838  0.4315  0.3510  4.2967  1.9672 6.2948  2.2261 -1.998116      2.970809  
1 1 1 -7  -24 20 o 8.3260  1.7553 0.8350  0.3139  0.8108  0.4654  0.8552  0.4251  8.1938  2.5613 8.4583  2.4009 -0.2644768     3.510683  
1 1 1 -7  -24 21 o 3.8136  1.1445 -0.0216 0.1450  -0.1134 0.1746  0.1825  0.2603  2.8652  1.3182 4.7620  1.8713 -1.896780      2.288976  
1 1 1 -7  -24 22 o 7.8415  1.0451 0.6545  0.1506  0.6250  0.1825  0.7176  0.2667  7.7271  1.1812 7.9559  1.7244 -0.2287502     2.090139  
1 1 1 -7  -24 23 o 4.0362  1.1930 0.0699  0.1526  0.0492  0.1864  0.1120  0.2659  3.6348  1.5231 4.4376  1.8367 -0.8028297     2.386015  
1 1 1 -7  -24 25 o 4.5421  1.9394 0.0000  0.0000  ?       ?       0.0938  0.3119  ?       ?      4.5421  1.9394 ?              ?         
1 1 1 -7  -24 26 o 3.7736  1.8140 0.0000  0.0000  ?       ?       -0.4337 0.3993  ?       ?      3.7736  1.8140 ?              ?         
1 1 1 -7  -24 27 o 3.0564  1.3934 -0.0821 0.1898  -0.0821 0.1898  ?       ?       3.0564  1.3934 ?       ?      ?              ?         
1 1 1 -7  -23 1  o 14.353  0.8643 0.0000  0.0000  ?       ?       2.0848  0.2481  ?       ?      14.353  0.8643 ?              ?         
1 1 1 -7  -23 2  o 19.019  0.6896 3.6177  0.2585  3.3857  0.3339  3.9647  0.4084  18.285  0.9131 19.753  1.0337 -1.467369      1.379196  
1 1 1 -7  -23 3  o 2.7761  1.2544 0.0000  0.0000  ?       ?       -0.0749 0.1483  ?       ?      2.7761  1.2544 ?              ?         
1 1 1 -7  -23 4  o 4.5263  1.5135 0.2005  0.1612  0.2005  0.1612  ?       ?       4.5263  1.5135 ?       ?      ?              ?         
1 1 1 -7  -23 5  o 8.8903  0.9578 0.7994  0.1703  0.7994  0.1703  ?       ?       8.8903  0.9578 ?       ?      ?              ?         
1 1 1 -7  -23 6  o 15.976  0.9266 0.0000  0.0000  ?       ?       2.5786  0.2961  ?       ?      15.976  0.9266 ?              ?         
1 1 1 -7  -23 8  o 27.064  0.8647 7.2786  0.4585  6.6580  0.5828  8.2866  0.7428  25.615  1.1376 28.512  1.3026 -2.897274      1.729447  
1 1 1 -7  -23 10 o 20.412  0.7086 4.2166  0.2891  4.2727  0.4042  4.1578  0.4137  20.555  0.9832 20.268  1.0207 0.2870865      1.417210  
1 1 1 -7  -23 11 o 16.658  0.6454 2.5898  0.2023  2.2239  0.2415  3.4497  0.3703  14.854  0.8129 18.462  1.0027 -3.608364      1.290878  
1 1 1 -7  -23 12 o 35.938  1.1165 13.313  0.8020  13.158  1.1131  13.481  1.1566  35.735  1.5574 36.141  1.6001 -0.4060555     2.232941  
1 1 1 -7  -23 14 o 10.504  0.9056 1.1163  0.1903  1.1163  0.1903  ?       ?       10.504  0.9056 ?       ?      ?              ?         
1 1 1 -7  -23 15 f 6.9582  1.2871 0.5113  0.1724  0.5113  0.1724  ?       ?       6.9582  1.2871 ?       ?      ?              ?         
1 1 1 -7  -23 16 o 5.8655  0.7615 0.3021  0.1446  0.8972  0.1843  -0.6528 0.2334  9.3995  0.9802 2.3315  1.1657 7.068047       1.523081  
1 1 1 -7  -23 18 f 19.641  1.0046 3.9259  0.3946  3.9259  0.3946  ?       ?       19.641  1.0046 ?       ?      ?              ?         
1 1 1 -7  -23 19 o 4.3225  1.7434 0.0000  0.0000  ?       ?       0.1091  0.2325  ?       ?      4.3225  1.7434 ?              ?         
1 1 1 -7  -23 20 o 16.336  0.7126 2.7446  0.2320  2.8249  0.3182  2.6535  0.3390  16.612  0.9577 16.061  1.0554 0.5516586      1.425159  
1 1 1 -7  -23 21 o 3.0132  1.3685 -0.0866 0.1793  -0.0866 0.1793  ?       ?       3.0132  1.3685 ?       ?      ?              ?         
1 1 1 -7  -23 23 o 5.7245  1.7112 0.1917  0.3429  0.0063  0.5306  0.3247  0.4494  5.4143  2.4120 6.0347  2.4281 -0.6204462     3.422470  
1 1 1 -7  -23 24 o 8.3072  1.7541 0.8701  0.3626  0.2709  0.5453  1.3449  0.4854  6.1231  2.5873 10.491  2.3694 -4.368192      3.508280  
1 1 1 -7  -23 26 o 13.620  1.2595 0.0000  0.0000  ?       ?       1.9719  0.3431  ?       ?      13.620  1.2595 ?              ?         
1 1 1 -7  -23 27 o 12.419  1.0684 1.6209  0.2654  1.6209  0.2654  ?       ?       12.419  1.0684 ?       ?      ?              ?         
1 1 1 -7  -23 28 o 4.6374  1.2493 0.2105  0.1494  0.2041  0.1759  0.2268  0.2833  4.3991  1.5737 4.8756  1.9409 -0.4764633     2.498683  
1 1 1 -7  -23 29 o 8.7973  1.2390 0.8185  0.1883  0.7010  0.2167  1.1811  0.3807  7.8580  1.4319 9.7366  2.0225 -1.878631      2.478086  
1 1 1 -7  -22 1  o 34.057  1.4889 11.883  1.0141  11.883  1.0141  ?       ?       34.057  1.4889 ?       ?      ?              ?         
1 1 1 -7  -22 2  o 9.6969  0.6899 0.9045  0.1265  0.5582  0.1621  1.4422  0.2020  7.4272  1.0915 11.967  0.8442 -4.539351      1.379834  
1 1 1 -7  -22 3  o 11.164  0.6212 1.2595  0.1381  1.3922  0.1952  1.1263  0.1955  11.760  0.8298 10.569  0.9248 1.191227       1.242496  
1 1 1 -7  -22 4  o 3.8575  1.4416 0.1158  0.1496  0.1158  0.1496  ?       ?       3.8575  1.4416 ?       ?      ?              ?         
1 1 1 -7  -22 5  o 26.600  1.1691 7.1616  0.6220  7.1616  0.6220  ?       ?       26.600  1.1691 ?       ?      ?              ?         
1 1 1 -7  -22 6  o 15.644  0.6502 2.4053  0.1977  2.2297  0.2480  2.7119  0.3276  14.889  0.8328 16.399  0.9988 -1.510190      1.300457  
1 1 1 -7  -22 7  o 22.094  0.7315 4.8423  0.3180  4.4984  0.4087  5.3699  0.5062  21.128  0.9672 23.059  1.0977 -1.930817      1.463001  
1 1 1 -7  -22 8  o 17.621  0.6387 3.1281  0.2249  3.2654  0.3167  2.9886  0.3193  18.014  0.8792 17.227  0.9267 0.7865391      1.277348  
1 1 1 -7  -22 9  o 18.131  0.6619 3.2202  0.2331  2.9587  0.2915  3.6837  0.3881  17.150  0.8498 19.113  1.0152 -1.962429      1.323898  
1 1 1 -7  -22 10 o 8.2092  0.9043 0.6785  0.1485  0.6785  0.1485  ?       ?       8.2092  0.9043 ?       ?      ?              ?         
1 1 1 -7  -22 11 o 10.898  0.6555 1.2046  0.1385  1.2307  0.1765  1.1628  0.2233  11.063  0.7976 10.733  1.0404 0.3300066      1.310951  
1 1 1 -7  -22 12 o 20.279  0.9549 4.1472  0.3873  4.1472  0.3873  ?       ?       20.279  0.9549 ?       ?      ?              ?         
1 1 1 -7  -22 13 o 23.987  1.1180 5.8422  0.5340  6.5753  0.7982  5.2481  0.7185  25.340  1.5749 22.634  1.5872 2.705471       2.235973  
1 1 1 -7  -22 14 o 8.7165  1.1520 1.0454  0.2010  1.5603  0.2491  0.0855  0.3401  12.430  1.0022 5.0032  2.0745 7.426691       2.303900  
1 1 1 -7  -22 15 o 21.757  1.0178 4.8333  0.4424  5.1497  0.6360  4.5366  0.6159  22.454  1.4162 21.060  1.4622 1.393677       2.035643  
1 1 1 -7  -22 16 o 5.9219  1.0783 0.3827  0.1271  0.4213  0.1606  0.3179  0.2080  6.3119  1.3155 5.5318  1.7088 0.7800946      2.156539  
1 1 1 -7  -22 17 o 17.636  0.9755 0.0000  0.0000  ?       ?       3.1503  0.3441  ?       ?      17.636  0.9755 ?              ?         
1 1 1 -7  -22 18 o 8.8334  1.3227 0.0000  0.0000  ?       ?       0.8012  0.2337  ?       ?      8.8334  1.3227 ?              ?         
1 1 1 -7  -22 19 o 7.2867  1.6524 0.0000  0.0000  ?       ?       0.5747  0.2353  ?       ?      7.2867  1.6524 ?              ?         
1 1 1 -7  -22 20 o 11.297  0.7180 1.3005  0.1599  1.3122  0.2100  1.2845  0.2468  11.374  0.9232 11.220  1.0998 0.1538067      1.435963  
1 1 1 -7  -22 22 o 5.5168  1.1535 0.2858  0.1257  0.2169  0.1473  0.4713  0.2415  4.5468  1.4438 6.4868  1.7994 -1.940083      2.307050  
1 1 1 -7  -22 24 o 5.0168  1.1589 0.2779  0.1369  0.3426  0.1624  0.1193  0.2543  5.5803  1.4443 4.4533  1.8127 1.127063       2.317748  
1 1 1 -7  -22 25 o 7.4371  1.2366 0.5814  0.1839  0.5814  0.1839  ?       ?       7.4371  1.2366 ?       ?      ?              ?         
1 1 1 -7  -22 26 o 7.8320  2.9595 0.8036  0.6343  0.8036  0.6343  ?       ?       7.8320  2.9595 ?       ?      ?              ?         
1 1 1 -7  -22 27 o 5.2745  1.7160 -0.1287 0.4102  0.0152  0.6276  -0.2361 0.5421  5.6779  2.5722 4.8711  2.2721 0.8068023      3.431982  
1 1 1 -7  -22 28 o 7.0364  1.9127 0.0000  0.0000  ?       ?       0.6014  0.2762  ?       ?      7.0364  1.9127 ?              ?         
1 1 1 -7  -22 29 o 5.8652  1.0796 0.1396  0.1555  -0.1579 0.1816  0.9574  0.3011  2.7341  1.2849 8.9963  1.7351 -6.262192      2.159103  
1 1 1 -7  -22 30 o 5.2076  2.0298 0.0000  0.0000  ?       ?       0.2887  0.3048  ?       ?      5.2076  2.0298 ?              ?         
1 1 1 -7  -21 1  o 7.7273  0.6986 0.5953  0.1074  0.6734  0.1621  0.5341  0.1434  8.1741  0.9914 7.2805  0.9846 0.8936019      1.397232  
1 1 1 -7  -21 2  o 17.548  0.6603 3.0277  0.2289  3.7539  0.3548  2.5103  0.2995  19.310  0.9188 15.787  0.9486 3.522708       1.320606  
1 1 1 -7  -21 3  o 23.053  0.8985 5.1025  0.3736  4.7684  0.4355  6.0331  0.7268  21.752  1.0011 24.353  1.4923 -2.600863      1.796942  
1 1 1 -7  -21 4  o 11.928  0.6129 1.3306  0.1410  1.0371  0.1742  1.8869  0.2399  10.157  0.8577 13.699  0.8757 -3.541662      1.225780  
1 1 1 -7  -21 5  o 12.072  0.7951 1.4636  0.1920  1.4636  0.1920  ?       ?       12.072  0.7951 ?       ?      ?              ?         
1 1 1 -7  -21 6  o 2.5488  1.1718 -0.1045 0.1377  -0.1045 0.1377  ?       ?       2.5488  1.1718 ?       ?      ?              ?         
1 1 1 -7  -21 7  o 16.157  0.8459 2.6231  0.2733  2.6231  0.2733  ?       ?       16.157  0.8459 ?       ?      ?              ?         
1 1 1 -7  -21 8  o 33.985  1.0353 11.702  0.7030  11.470  0.9684  11.961  1.0221  33.636  1.4395 34.333  1.4885 -0.6969299     2.070676  
1 1 1 -7  -21 9  o 17.776  0.6261 3.1275  0.2194  2.9090  0.2832  3.4554  0.3469  17.017  0.8320 18.535  0.9358 -1.517900      1.252237  
1 1 1 -7  -21 10 o 7.4411  0.7748 0.5748  0.1100  0.6998  0.1544  0.4462  0.1567  8.3415  0.9257 6.5407  1.2427 1.800783       1.549646  
1 1 1 -7  -21 11 o 17.550  0.6380 3.0340  0.2203  2.7707  0.2825  3.4421  0.3518  16.604  0.8508 18.495  0.9511 -1.891235      1.276085  
1 1 1 -7  -21 12 o 20.423  0.6907 4.2012  0.2820  4.3633  0.3996  4.0403  0.3980  20.818  0.9596 20.028  0.9937 0.7901096      1.381421  
1 1 1 -7  -21 13 o 19.653  0.9288 3.8888  0.3651  3.8888  0.3651  ?       ?       19.653  0.9288 ?       ?      ?              ?         
1 1 1 -7  -21 14 o 21.548  0.7231 4.6509  0.3106  5.0901  0.4626  4.2904  0.4190  22.467  1.0295 20.629  1.0156 1.837883       1.446151  
1 1 1 -7  -21 15 o 17.631  0.6599 3.1299  0.2320  3.1242  0.3161  3.1365  0.3416  17.618  0.8972 17.644  0.9680 -0.2548027E-01 1.319795  
1 1 1 -7  -21 16 o 22.693  0.7669 5.2053  0.3480  5.2517  0.4955  5.1602  0.4890  22.792  1.0870 22.594  1.0821 0.1982670      1.533792  
1 1 1 -7  -21 17 o 24.121  1.0429 5.9003  0.4552  6.0412  0.8520  5.8439  0.5385  24.215  1.7592 24.027  1.1207 0.1878109      2.085840  
1 1 1 -7  -21 18 o 12.800  0.6716 1.6137  0.1679  1.4772  0.2122  1.8423  0.2746  12.103  0.8768 13.497  1.0174 -1.393765      1.343135  
1 1 1 -7  -21 19 o 9.3121  1.0016 0.9364  0.1640  0.9915  0.1981  0.8165  0.2922  9.8940  1.0009 8.7302  1.7352 1.163785       2.003227  
1 1 1 -7  -21 20 o 4.4031  1.0672 -0.0098 0.1348  -0.2260 0.1642  0.4366  0.2359  2.4465  1.1729 6.3597  1.7832 -3.913289      2.134375  
1 1 1 -7  -21 21 f 8.5678  0.8155 0.7666  0.1336  0.8148  0.1693  0.6872  0.2174  8.9622  0.9443 8.1733  1.3298 0.7888889      1.631004  
1 1 1 -7  -21 22 o 12.101  1.0555 0.0000  0.0000  ?       ?       1.4931  0.2554  ?       ?      12.101  1.0555 ?              ?         
1 1 1 -7  -21 23 o 10.979  0.7523 1.2779  0.1597  1.5138  0.2154  0.9900  0.2380  12.187  0.8838 9.7723  1.2177 2.414301       1.504622  
1 1 1 -7  -21 24 f 10.598  0.7458 0.9650  0.1424  0.7354  0.1636  1.6825  0.2893  8.4615  0.9670 12.735  1.1357 -4.273263      1.491593  
1 1 1 -7  -21 25 o 9.5696  0.8572 0.9577  0.1524  0.9678  0.1851  0.9365  0.2686  9.7185  0.9522 9.4206  1.4257 0.2979679      1.714474  
1 1 1 -7  -21 26 o 3.0176  0.9967 -0.1288 0.1334  -0.0929 0.1542  -0.2352 0.2655  2.7268  1.2479 3.3085  1.5546 -0.5817704     1.993495  
1 1 1 -7  -21 27 o 3.0143  1.4561 0.0000  0.0000  ?       ?       -0.3633 0.2653  ?       ?      3.0143  1.4561 ?              ?         
1 1 1 -7  -21 28 o 3.3753  1.4533 0.0113  0.1778  0.0113  0.1778  ?       ?       3.3753  1.4533 ?       ?      ?              ?         
1 1 1 -7  -21 29 o 6.6202  1.8332 -0.0773 0.4318  1.4183  0.6971  -1.0085 0.5501  9.4575  3.1478 3.7829  1.8798 5.674582       3.666322  
1 1 1 -7  -21 30 o 3.3054  1.5618 0.0000  0.0000  ?       ?       -0.2303 0.2750  ?       ?      3.3054  1.5618 ?              ?         
1 1 1 -7  -20 1  o 17.243  0.6289 2.9891  0.2158  2.9933  0.2910  2.9839  0.3216  17.261  0.8429 17.225  0.9337 0.3607559E-01  1.257887  
1 1 1 -7  -20 2  o 23.864  1.0519 5.7355  0.5021  5.7355  0.5021  ?       ?       23.864  1.0519 ?       ?      ?              ?         
1 1 1 -7  -20 3  o 35.971  1.3818 13.362  0.9329  13.608  1.1446  12.876  1.6103  36.616  1.5630 35.326  2.2793 1.289967       2.763689  
1 1 1 -7  -20 4  o 6.3299  0.7839 0.4162  0.0954  0.3223  0.1354  0.5089  0.1345  5.5440  1.2507 7.1159  0.9453 -1.571949      1.567710  
1 1 1 -7  -20 5  o 24.133  1.0551 5.8577  0.5092  5.8577  0.5092  ?       ?       24.133  1.0551 ?       ?      ?              ?         
1 1 1 -7  -20 6  o 20.373  0.9221 4.1684  0.3757  4.1684  0.3757  ?       ?       20.373  0.9221 ?       ?      ?              ?         
1 1 1 -7  -20 7  f 41.369  1.2470 17.378  1.0317  17.389  1.4551  17.367  1.4630  41.385  1.7581 41.354  1.7688 0.3026581E-01  2.493907  
1 1 1 -7  -20 8  o 28.085  0.8687 7.9374  0.4877  8.2485  0.7038  7.6502  0.6763  28.613  1.2299 27.556  1.2271 1.056881       1.737354  
1 1 1 -7  -20 9  o 22.812  0.7367 5.1616  0.3336  5.8301  0.5114  4.6667  0.4400  24.078  1.0621 21.546  1.0211 2.531187       1.473331  
1 1 1 -7  -20 10 o 29.936  0.9170 9.0221  0.5484  9.4080  0.7991  8.6787  0.7540  30.537  1.3084 29.334  1.2851 1.202999       1.834023  
1 1 1 -7  -20 11 o 6.1237  1.1683 0.3901  0.1379  0.3901  0.1379  ?       ?       6.1237  1.1683 ?       ?      ?              ?         
1 1 1 -7  -20 12 o 32.094  0.9828 10.371  0.6285  9.8724  0.8463  10.984  0.9386  31.248  1.3541 32.941  1.4247 -1.692865      1.965525  
1 1 1 -7  -20 13 o 33.353  1.4624 11.236  0.9623  12.602  1.5184  10.319  1.2441  34.973  2.1708 31.733  1.9602 3.240129       2.924811  
1 1 1 -7  -20 14 o 17.931  0.9715 3.0639  0.3380  2.4083  0.4225  4.2292  0.5633  15.424  1.3697 20.438  1.3781 -5.013969      1.942995  
1 1 1 -7  -20 15 o 18.564  0.9962 3.4918  0.3698  3.5135  0.5275  3.4708  0.5186  18.619  1.4165 18.508  1.4010 0.1109619      1.992305  
1 1 1 -7  -20 16 o 25.850  0.8216 6.7504  0.4248  6.8072  0.6026  6.6943  0.5989  25.959  1.1606 25.742  1.1633 0.2168407      1.643241  
1 1 1 -7  -20 17 o 16.865  0.9440 2.8827  0.2790  2.8891  0.5471  2.8804  0.3244  16.821  1.6262 16.910  0.9592 -0.8890724E-01 1.887993  
1 1 1 -7  -20 18 o 24.870  0.8194 6.2248  0.4061  6.6196  0.6061  5.9032  0.5471  25.575  1.1850 24.164  1.1320 1.410990       1.638817  
1 1 1 -7  -20 19 o 20.515  0.7283 4.2112  0.2973  4.6960  0.4482  3.8302  0.3974  21.557  1.0396 19.472  1.0203 2.084562       1.456683  
1 1 1 -7  -20 20 o 14.764  0.6703 2.1502  0.1951  2.7461  0.3006  1.7168  0.2563  16.496  0.9112 13.033  0.9834 3.462889       1.340665  
1 1 1 -7  -20 21 o 12.664  0.6453 1.6055  0.1617  1.5186  0.2114  1.7280  0.2510  12.262  0.8619 13.065  0.9607 -0.8028622     1.290681  
1 1 1 -7  -20 22 o 4.2283  1.7436 0.0000  0.0000  ?       ?       0.0714  0.2383  ?       ?      4.2283  1.7436 ?              ?         
1 1 1 -7  -20 23 o 2.9179  0.9106 -0.1395 0.1253  0.0717  0.1469  -0.7024 0.2399  3.5174  1.3984 2.3185  1.1666 1.198853       1.821119  
1 1 1 -7  -20 24 f 11.534  0.9338 1.3562  0.2154  1.3562  0.2154  ?       ?       11.534  0.9338 ?       ?      ?              ?         
1 1 1 -7  -20 25 o 9.7249  0.9049 0.9670  0.1760  0.9670  0.1760  ?       ?       9.7249  0.9049 ?       ?      ?              ?         
1 1 1 -7  -20 26 o 17.440  1.0776 0.0000  0.0000  ?       ?       3.1360  0.3759  ?       ?      17.440  1.0776 ?              ?         
1 1 1 -7  -20 27 o 4.7800  1.8863 0.0000  0.0000  ?       ?       0.1834  0.2655  ?       ?      4.7800  1.8863 ?              ?         
1 1 1 -7  -20 28 o 8.5832  1.0211 0.8537  0.1563  0.9637  0.1942  0.6514  0.2634  9.6427  1.0072 7.5237  1.7765 2.118954       2.042199  
1 1 1 -7  -20 29 o 3.5481  1.0513 0.0156  0.1376  0.1469  0.1670  -0.2613 0.2426  4.0536  1.5218 3.0427  1.4508 1.010938       2.102537  
1 1 1 -7  -20 30 o 9.6329  0.8664 0.8529  0.1549  0.6057  0.1832  1.4705  0.2896  7.5357  1.2158 11.730  1.2346 -4.194396      1.732764  
1 1 1 -7  -20 31 o 5.0046  1.6855 -0.3792 0.4676  0.0741  0.6845  -0.7760 0.6404  5.6597  2.6063 4.3495  2.1381 1.310210       3.371071  
1 1 1 -7  -19 1  o 27.867  0.8761 7.7411  0.4825  7.3238  0.6287  8.3392  0.7527  26.974  1.1653 28.759  1.3086 -1.784887      1.752209  
1 1 1 -7  -19 2  o 56.143  1.7074 32.339  1.9151  33.489  2.7891  31.313  2.6341  57.068  2.4437 55.219  2.3851 1.848476       3.414761  
1 1 1 -7  -19 3  o 15.936  0.5938 2.4951  0.1857  2.2957  0.2369  2.8127  0.2990  15.131  0.7830 16.741  0.8930 -1.610504      1.187641  
1 1 1 -7  -19 4  o 13.181  0.7434 1.7413  0.1960  1.7413  0.1960  ?       ?       13.181  0.7434 ?       ?      ?              ?         
1 1 1 -7  -19 5  o 9.4655  0.5960 0.8403  0.1091  0.6405  0.1360  1.2000  0.1826  7.9917  0.8512 10.939  0.8345 -2.947505      1.191999  
1 1 1 -7  -19 6  o 34.143  1.0335 11.747  0.7052  11.575  0.9756  11.935  1.0204  33.885  1.4396 34.400  1.4832 -0.5147514     2.066899  
1 1 1 -7  -19 7  o 7.3595  0.7509 0.5663  0.1029  0.7610  0.1464  0.3765  0.1445  8.7119  0.8403 6.0070  1.2448 2.704924       1.501889  
1 1 1 -7  -19 8  o 18.997  0.6392 3.5403  0.2398  4.1541  0.3770  3.1230  0.3109  20.348  0.9264 17.646  0.8809 2.702276       1.278331  
1 1 1 -7  -19 9  o 17.143  0.6013 2.8924  0.2035  2.6297  0.2632  3.2827  0.3208  16.195  0.8126 18.091  0.8867 -1.895096      1.202672  
1 1 1 -7  -19 10 o 29.442  0.8963 8.7247  0.5277  8.7433  0.7428  8.7057  0.7499  29.475  1.2601 29.409  1.2749 0.6573868E-01  1.792513  
1 1 1 -7  -19 11 o 12.558  0.5895 1.5927  0.1469  1.7004  0.2002  1.4672  0.2162  13.024  0.7686 12.092  0.8940 0.9315395      1.178967  
1 1 1 -7  -19 12 o 29.515  0.9027 8.7539  0.5320  9.1520  0.7801  8.4079  0.7272  30.137  1.2943 28.892  1.2585 1.245020       1.805319  
1 1 1 -7  -19 13 o 13.901  0.5718 1.8971  0.1560  1.7396  0.1990  2.1481  0.2512  13.171  0.7554 14.631  0.8585 -1.459445      1.143532  
1 1 1 -7  -19 14 o 7.2613  1.3102 0.0000  0.0000  ?       ?       0.5479  0.1833  ?       ?      7.2613  1.3102 ?              ?         
1 1 1 -7  -19 15 o 15.869  0.6205 2.5016  0.1958  2.8822  0.2941  2.1985  0.2625  16.942  0.8680 14.795  0.8869 2.146878       1.241035  
1 1 1 -7  -19 16 o 17.248  0.6317 2.9870  0.2178  3.0951  0.3142  2.8871  0.3022  17.548  0.8953 16.948  0.8915 0.5997295      1.263492  
1 1 1 -7  -19 17 o 17.991  0.9870 0.0000  0.0000  ?       ?       3.2578  0.3551  ?       ?      17.991  0.9870 ?              ?         
1 1 1 -7  -19 18 o 18.396  1.0709 3.3140  0.3842  4.0202  0.6353  2.9068  0.4824  19.867  1.5990 16.925  1.4250 2.941786       2.141835  
1 1 1 -7  -19 19 o 17.028  1.1176 2.7035  0.3638  4.1194  0.6277  1.9871  0.4465  20.102  1.5612 13.955  1.5997 6.147182       2.235289  
1 1 1 -7  -19 20 o 20.231  0.7219 4.0749  0.2898  3.6879  0.3821  4.5995  0.4448  19.119  0.9992 21.343  1.0421 -2.224203      1.443723  
1 1 1 -7  -19 21 o 14.191  0.6768 1.9093  0.1862  2.6681  0.3103  1.4825  0.2327  16.261  0.9542 12.120  0.9601 4.140517       1.353637  
1 1 1 -7  -19 22 o 9.9522  1.0905 0.0000  0.0000  ?       ?       1.0050  0.2171  ?       ?      9.9522  1.0905 ?              ?         
1 1 1 -7  -19 23 o 11.411  0.8370 1.3159  0.1910  1.3159  0.1910  ?       ?       11.411  0.8370 ?       ?      ?              ?         
1 1 1 -7  -19 24 o 11.157  0.8763 1.2604  0.1955  1.2604  0.1955  ?       ?       11.157  0.8763 ?       ?      ?              ?         
1 1 1 -7  -19 25 o 9.0692  0.9187 0.9180  0.1468  1.0297  0.1816  0.7076  0.2493  10.062  0.9026 8.0761  1.6003 1.986283       1.837306  
1 1 1 -7  -19 26 o 10.824  0.9526 1.2778  0.1850  1.8645  0.2669  0.7356  0.2566  13.477  0.9901 8.1704  1.6278 5.306807       1.905241  
1 1 1 -7  -19 27 o 2.2599  1.0796 -0.1721 0.1360  -0.1721 0.1360  ?       ?       2.2599  1.0796 ?       ?      ?              ?         
1 1 1 -7  -19 28 o 6.6177  1.0087 0.5749  0.1395  0.8072  0.1723  0.1317  0.2380  8.8451  0.9738 4.3903  1.7667 4.454744       2.017319  
1 1 1 -7  -19 29 o 8.3254  1.0974 0.7237  0.1827  0.7237  0.1827  ?       ?       8.3254  1.0974 ?       ?      ?              ?         
1 1 1 -7  -19 30 o 8.0191  1.0915 0.7981  0.1623  1.0294  0.2077  0.4352  0.2602  9.9331  1.0456 6.1051  1.9163 3.828005       2.182976  
1 1 1 -7  -19 31 o 4.1003  1.0970 0.0957  0.1495  0.2901  0.1851  -0.2681 0.2533  5.0962  1.6189 3.1044  1.4808 1.991768       2.193950  
1 1 1 -7  -19 32 o 3.4154  1.0050 -0.0540 0.1471  0.1862  0.1680  -0.8447 0.3048  4.2600  1.5367 2.5708  1.2955 1.689136       2.009919  
1 1 1 -7  -18 1  o 47.211  1.4203 22.584  1.3400  23.322  1.9441  21.916  1.8494  47.938  2.0277 46.483  1.9894 1.455280       2.840632  
1 1 1 -7  -18 2  o 18.180  0.6981 3.3531  0.2509  3.8023  0.3472  2.8625  0.3629  19.474  0.8915 16.887  1.0745 2.587345       1.396176  
1 1 1 -7  -18 3  o 26.561  0.8244 7.0677  0.4365  6.8890  0.5908  7.2824  0.6477  26.196  1.1277 26.926  1.2027 -0.7304630     1.648724  
1 1 1 -7  -18 4  o 27.719  1.1848 7.7153  0.6568  7.7153  0.6568  ?       ?       27.719  1.1848 ?       ?      ?              ?         
1 1 1 -7  -18 5  o 39.900  1.1966 16.047  0.9546  15.890  1.3330  16.213  1.3678  39.702  1.6787 40.099  1.7056 -0.3964539     2.393164  
1 1 1 -7  -18 6  o 36.074  1.0829 13.098  0.7812  13.041  1.0949  13.157  1.1150  35.996  1.5208 36.152  1.5420 -0.1568642     2.165811  
1 1 1 -7  -18 7  o 32.137  0.9753 10.353  0.6257  10.871  0.9193  9.9060  0.8541  32.881  1.3979 31.393  1.3604 1.488672       1.950609  
1 1 1 -7  -18 8  o 11.169  0.5636 1.2566  0.1251  1.3285  0.1706  1.1732  0.1839  11.517  0.7405 10.820  0.8497 0.6967402      1.127118  
1 1 1 -7  -18 9  f 25.238  0.7808 6.3801  0.3937  6.6244  0.5740  6.1632  0.5409  25.692  1.1170 24.784  1.0913 0.9085751      1.561589  
1 1 1 -7  -18 10 o 13.346  0.5805 1.7875  0.1547  1.8533  0.2155  1.7176  0.2223  13.601  0.7922 13.092  0.8489 0.5090418      1.161066  
1 1 1 -7  -18 11 o 51.709  1.5469 27.104  1.5985  26.518  2.2103  27.746  2.3147  51.133  2.1613 52.285  2.2135 -1.152081      3.093712  
1 1 1 -7  -18 12 o 27.666  0.8504 7.6797  0.4701  7.9438  0.6823  7.4410  0.6487  28.117  1.2133 27.215  1.1919 0.9021740      1.700783  
1 1 1 -7  -18 13 o 14.046  0.5931 1.9755  0.1657  1.9552  0.2223  2.0009  0.2486  13.967  0.7957 14.126  0.8798 -0.1588783     1.186291  
1 1 1 -7  -18 14 o 21.005  0.6909 4.4273  0.2900  4.3946  0.4021  4.4628  0.4188  20.926  0.9608 21.085  0.9931 -0.1591358     1.381813  
1 1 1 -7  -18 15 o 26.797  0.8359 7.2249  0.4480  7.2823  0.6369  7.1686  0.6302  26.903  1.1838 26.692  1.1804 0.2103195      1.671754  
1 1 1 -7  -18 16 o 36.767  1.1192 13.680  0.8230  13.646  1.1616  13.715  1.1663  36.722  1.5816 36.813  1.5841 -0.9098053E-01 2.238460  
1 1 1 -7  -18 17 o 23.319  0.7633 5.4496  0.3551  5.1903  0.4818  5.7580  0.5254  22.716  1.0605 23.921  1.0981 -1.205122      1.526619  
1 1 1 -7  -18 18 o 16.651  0.9299 0.0000  0.0000  ?       ?       2.7876  0.3097  ?       ?      16.651  0.9299 ?              ?         
1 1 1 -7  -18 20 o 12.714  0.8577 1.6256  0.2181  1.6256  0.2181  ?       ?       12.714  0.8577 ?       ?      ?              ?         
1 1 1 -7  -18 21 o 37.990  1.1748 14.625  0.8863  15.815  1.3533  13.731  1.1728  39.301  1.7218 36.679  1.5988 2.621567       2.349586  
1 1 1 -7  -18 22 o 9.8393  1.7561 1.0962  0.3483  0.8270  0.5443  1.2828  0.4532  8.7641  2.7751 10.914  2.1527 -2.150336      3.512130  
1 1 1 -7  -18 23 o 5.9070  0.9803 0.2724  0.1094  0.1424  0.1264  0.6601  0.2183  3.8996  1.3399 7.9143  1.4314 -4.014685      1.960690  
1 1 1 -7  -18 25 o 5.4403  1.3068 0.3160  0.1406  0.3160  0.1406  ?       ?       5.4403  1.3068 ?       ?      ?              ?         
1 1 1 -7  -18 26 o 11.627  0.6664 1.2876  0.1475  1.1065  0.1784  1.6784  0.2621  10.439  0.8546 12.815  1.0226 -2.375901      1.332704  
1 1 1 -7  -18 27 o 4.3081  1.1084 0.1577  0.1147  0.1324  0.1359  0.2203  0.2139  3.8211  1.3818 4.7951  1.7334 -0.9740250     2.216803  
1 1 1 -7  -18 28 o 5.1712  1.0267 0.0681  0.1225  -0.1114 0.1393  0.6845  0.2580  2.5026  1.1612 7.8399  1.6936 -5.337262      2.053449  
1 1 1 -7  -18 29 o 3.7400  1.4081 0.1181  0.1432  0.1181  0.1432  ?       ?       3.7400  1.4081 ?       ?      ?              ?         
1 1 1 -7  -18 30 o 10.869  0.9776 1.2237  0.2125  1.2237  0.2125  ?       ?       10.869  0.9776 ?       ?      ?              ?         
1 1 1 -7  -18 31 o 8.8091  1.1158 0.8183  0.1966  0.8183  0.1966  ?       ?       8.8091  1.1158 ?       ?      ?              ?         
1 1 1 -7  -18 32 o 9.8447  1.5702 0.4276  0.1628  0.3127  0.1666  2.8689  0.7677  5.2305  1.5091 14.459  2.7540 -9.228304      3.140313  
1 1 1 -7  -18 33 o 5.6058  1.1887 0.3273  0.1331  0.2551  0.1567  0.5150  0.2526  4.7385  1.4871 6.4731  1.8549 -1.734667      2.377388  
1 1 1 -7  -17 2  o 21.904  0.9978 5.1204  0.4097  6.0859  0.5311  3.7007  0.6440  24.636  1.0779 19.173  1.6794 5.462685       1.995541  
1 1 1 -7  -17 4  o 29.493  0.9029 8.6957  0.5306  8.3872  0.7149  9.0739  0.7916  28.916  1.2361 30.070  1.3163 -1.154072      1.805751  
1 1 1 -7  -17 5  o 45.172  1.3467 20.471  1.2127  19.628  1.6380  21.493  1.8041  44.156  1.8548 46.189  1.9530 -2.033401      2.693406  
1 1 1 -7  -17 6  o 66.348  1.9845 44.680  2.6333  45.010  3.7415  44.356  3.7067  66.590  2.8093 66.106  2.8036 0.4839325      3.968949  
1 1 1 -7  -17 7  o 27.331  0.8337 7.4899  0.4557  7.5357  0.6441  7.4439  0.6449  27.415  1.1746 27.247  1.1834 0.1680279      1.667349  
1 1 1 -7  -17 8  o 15.353  0.8047 2.3601  0.2471  2.3601  0.2471  ?       ?       15.353  0.8047 ?       ?      ?              ?         
1 1 1 -7  -17 9  f 39.728  1.6863 15.928  1.3380  16.563  1.9565  15.369  1.8338  40.465  2.4175 38.991  2.3516 1.473850       3.372563  
1 1 1 -7  -17 10 o 45.070  1.9106 20.595  1.7202  20.089  2.3671  21.162  2.5043  44.494  2.6600 45.645  2.7432 -1.151772      3.821101  
1 1 1 -7  -17 11 o 48.472  2.0592 23.829  1.9885  22.711  2.6737  25.212  2.9746  47.232  2.8304 49.713  2.9918 -2.481113      4.118490  
1 1 1 -7  -17 12 o 33.778  1.4341 11.499  0.9668  11.142  1.3175  11.916  1.4232  33.218  1.9831 34.338  2.0723 -1.119957      2.868282  
1 1 1 -7  -17 13 o 8.8569  0.9986 0.0000  0.0000  ?       ?       0.7866  0.1769  ?       ?      8.8569  0.9986 ?              ?         
1 1 1 -7  -17 14 o 34.908  1.0548 12.258  0.7361  12.052  1.0219  12.480  1.0611  34.606  1.4765 35.210  1.5068 -0.6046524     2.109611  
1 1 1 -7  -17 15 o 42.482  1.2782 18.236  1.0859  18.438  1.5519  18.041  1.5199  42.711  1.8168 42.253  1.7986 0.4579353      2.556456  
1 1 1 -7  -17 16 o 27.012  0.8509 7.3199  0.4589  7.0827  0.6269  7.5936  0.6735  26.545  1.1808 27.480  1.2255 -0.9352188     1.701816  
1 1 1 -7  -17 17 o 20.170  0.7018 4.0789  0.2824  4.1754  0.4167  3.9970  0.3840  20.388  1.0218 19.952  0.9623 0.4353867      1.403640  
1 1 1 -7  -17 18 o 25.245  0.8120 6.3786  0.4083  6.7853  0.6120  6.0525  0.5480  25.962  1.1786 24.528  1.1172 1.433851       1.623962  
1 1 1 -7  -17 19 o 22.409  0.9729 5.0715  0.4030  5.0664  0.4850  5.0827  0.7243  22.436  1.0808 22.383  1.6181 0.5328560E-01  1.945808  
1 1 1 -7  -17 20 o 38.684  1.1858 15.240  0.9174  15.224  1.2992  15.256  1.2956  38.662  1.6802 38.705  1.6737 -0.4288483E-01 2.371504  
1 1 1 -7  -17 21 o 19.949  0.7237 4.0116  0.2885  3.9415  0.4137  4.0781  0.4026  19.776  1.0459 20.122  1.0004 -0.3464489     1.447338  
1 1 1 -7  -17 23 o 10.113  0.7009 1.0639  0.1374  1.2683  0.1863  0.8201  0.2034  11.225  0.8297 9.0005  1.1299 2.224084       1.401814  
1 1 1 -7  -17 24 o 9.1482  1.5982 0.9343  0.3743  -0.1418 0.5940  1.6434  0.4821  5.7425  2.5553 12.554  1.9203 -6.811366      3.196363  
1 1 1 -7  -17 25 o 10.149  1.6808 1.2481  0.3973  0.1975  0.6235  1.9661  0.5155  6.6323  2.7827 13.666  1.8859 -7.033588      3.361592  
1 1 1 -7  -17 26 o 5.2688  0.9272 0.3356  0.1116  0.4725  0.1336  0.0195  0.2030  6.8213  0.9792 3.7162  1.5748 3.105102       1.854395  
1 1 1 -7  -17 28 o 8.7780  1.2670 0.0000  0.0000  ?       ?       0.8069  0.2224  ?       ?      8.7780  1.2670 ?              ?         
1 1 1 -7  -17 29 o 2.8669  1.2741 -0.0426 0.1472  -0.0426 0.1472  ?       ?       2.8669  1.2741 ?       ?      ?              ?         
1 1 1 -7  -17 30 o 2.4855  1.1710 -0.1568 0.1526  -0.1568 0.1526  ?       ?       2.4855  1.1710 ?       ?      ?              ?         
1 1 1 -7  -17 31 o 5.7692  1.4634 0.3732  0.1692  0.3732  0.1692  ?       ?       5.7692  1.4634 ?       ?      ?              ?         
1 1 1 -7  -17 32 o 6.7302  1.0932 0.7743  0.1927  0.9786  0.1998  -1.9492 0.7296  9.6532  1.0350 3.8072  1.9260 5.846011       2.186496  
1 1 1 -7  -17 33 o 7.7536  1.6553 0.0000  0.0000  ?       ?       0.7065  0.2491  ?       ?      7.7536  1.6553 ?              ?         
1 1 1 -7  -16 1  o 45.877  1.3695 21.094  1.2527  22.344  1.8623  20.061  1.6930  47.106  1.9767 44.647  1.8960 2.459007       2.739042  
1 1 1 -7  -16 2  o 16.732  0.5951 2.7853  0.1977  2.6671  0.2618  2.9421  0.3016  16.323  0.8018 17.142  0.8796 -0.8191128     1.190241  
1 1 1 -7  -16 3  o 63.998  1.9038 41.394  2.4367  41.642  3.4656  41.152  3.4268  64.185  2.6997 63.810  2.6851 0.3752060      3.807655  
1 1 1 -7  -16 4  o 12.416  0.5484 1.5455  0.1356  1.5734  0.1843  1.5127  0.2002  12.539  0.7348 12.294  0.8144 0.2451572      1.096895  
1 1 1 -7  -16 5  f 34.678  1.0382 12.006  0.7174  11.478  0.9664  12.655  1.0708  33.835  1.4282 35.522  1.5073 -1.686977      2.076438  
1 1 1 -7  -16 6  o 45.977  1.3657 21.230  1.2555  20.959  1.7515  21.517  1.8005  45.676  1.9173 46.277  1.9454 -0.6007729     2.731408  
1 1 1 -7  -16 7  o 51.092  1.5180 26.174  1.5473  27.354  2.2867  25.177  2.1014  52.144  2.1927 50.039  2.0998 2.105480       3.035973  
1 1 1 -7  -16 8  o 64.233  1.9063 41.631  2.4483  41.113  3.4166  42.177  3.5101  63.827  2.6765 64.639  2.7152 -0.8120232     3.812568  
1 1 1 -7  -16 9  o 31.391  0.9458 9.8129  0.5906  9.2904  0.7880  10.483  0.8922  30.446  1.2942 32.335  1.3796 -1.889481      1.891564  
1 1 1 -7  -16 10 o 20.709  0.6728 4.2942  0.2785  4.2951  0.3886  4.2932  0.3995  20.711  0.9382 20.706  0.9646 0.5367279E-02  1.345609  
1 1 1 -7  -16 11 o 45.661  1.3596 20.962  1.2411  21.381  1.7877  20.572  1.7243  46.099  1.9390 45.223  1.9065 0.8759956      2.719268  
1 1 1 -7  -16 12 o 20.947  0.9860 0.0000  0.0000  ?       ?       4.3954  0.4131  ?       ?      20.947  0.9860 ?              ?         
1 1 1 -7  -16 13 o 49.266  1.4688 24.469  1.4471  24.637  2.0577  24.305  2.0356  49.432  2.0814 49.100  2.0729 0.3320847      2.937528  
1 1 1 -7  -16 15 o 32.439  1.3774 10.624  0.8936  10.730  1.2699  10.520  1.2578  32.600  1.9477 32.279  1.9483 0.3203087      2.754866  
1 1 1 -7  -16 16 o 16.850  0.7865 2.7765  0.2587  2.5398  0.3263  3.1771  0.4244  15.913  1.0252 17.788  1.1931 -1.875528      1.573020  
1 1 1 -7  -16 17 o 31.396  0.9680 9.9149  0.6077  10.038  0.8707  9.7975  0.8486  31.585  1.3783 31.206  1.3596 0.3787460      1.936059  
1 1 1 -7  -16 18 o 8.9426  0.6402 0.7585  0.1113  0.5893  0.1401  1.0480  0.1833  7.6639  0.9143 10.221  0.8965 -2.557364      1.280477  
1 1 1 -7  -16 19 o 25.973  1.0763 6.7603  0.5140  6.6707  0.6141  6.9698  0.9391  25.742  1.1928 26.205  1.7919 -0.4623184     2.152578  
1 1 1 -7  -16 20 o 22.522  0.7592 5.0485  0.3396  5.5603  0.5185  4.6638  0.4495  23.508  1.1029 21.537  1.0436 1.971445       1.518343  
1 1 1 -7  -16 21 o 20.629  0.7281 4.1648  0.2943  4.8830  0.4780  3.7262  0.3735  22.014  1.0857 19.245  0.9705 2.768682       1.456206  
1 1 1 -7  -16 22 o 4.4733  1.2672 0.2077  0.1185  0.2077  0.1185  ?       ?       4.4733  1.2672 ?       ?      ?              ?         
1 1 1 -7  -16 23 o 11.872  0.9695 0.0000  0.0000  ?       ?       1.4199  0.2302  ?       ?      11.872  0.9695 ?              ?         
1 1 1 -7  -16 24 o 22.840  0.8328 5.2183  0.3759  5.7225  0.5878  4.8694  0.4890  23.746  1.2376 21.935  1.1146 1.811069       1.665578  
1 1 1 -7  -16 26 o 5.9682  1.7134 -0.0893 0.1837  0.9109  0.7002  -0.1632 0.1904  9.0318  3.1489 2.9046  1.3516 6.127152       3.426738  
1 1 1 -7  -16 27 o 12.121  1.7475 1.1867  0.4447  3.4627  0.8286  0.2657  0.5271  17.826  2.3241 6.4159  2.6104 11.40996       3.495031  
1 1 1 -7  -16 28 o 3.1387  0.9503 -0.0097 0.1117  0.0840  0.1317  -0.2504 0.2111  3.4432  1.3359 2.8342  1.3518 0.6089351      1.900546  
1 1 1 -7  -16 29 o 6.6621  1.2179 0.4751  0.1562  0.4751  0.1562  ?       ?       6.6621  1.2179 ?       ?      ?              ?         
1 1 1 -7  -16 30 o 5.1453  1.7869 0.0000  0.0000  ?       ?       0.2778  0.2253  ?       ?      5.1453  1.7869 ?              ?         
1 1 1 -7  -16 31 o 8.1099  0.9883 0.4880  0.1383  0.2423  0.1557  1.4046  0.3007  4.7212  1.4825 11.498  1.3075 -6.777284      1.976693  
1 1 1 -7  -16 32 o 9.6526  1.0247 0.9714  0.1978  0.9714  0.1978  ?       ?       9.6526  1.0247 ?       ?      ?              ?         
1 1 1 -7  -16 33 f 5.0719  1.8439 0.0000  0.0000  ?       ?       0.2728  0.2423  ?       ?      5.0719  1.8439 ?              ?         
1 1 1 -7  -16 34 o 4.9092  1.1415 0.2836  0.1326  0.3389  0.1599  0.1618  0.2373  5.4244  1.4469 4.3941  1.7658 1.030267       2.282938  
1 1 1 -7  -15 1  o 9.5897  0.7651 0.9202  0.1467  0.9202  0.1467  ?       ?       9.5897  0.7651 ?       ?      ?              ?         
1 1 1 -7  -15 2  f 25.023  1.0825 6.2690  0.5417  6.2690  0.5417  ?       ?       25.023  1.0825 ?       ?      ?              ?         
1 1 1 -7  -15 3  o 40.959  1.2177 16.817  0.9970  16.563  1.3848  17.092  1.4366  40.638  1.7038 41.280  1.7401 -0.6414680     2.435304  
1 1 1 -7  -15 4  o 31.488  0.9479 9.9313  0.5969  10.042  0.8474  9.8218  0.8411  31.663  1.3381 31.313  1.3430 0.3499470      1.895869  
1 1 1 -7  -15 5  o 98.362  4.2164 99.942  8.2937  100.929 11.844  98.993  11.618  98.823  5.9924 97.901  5.9334 0.9214630      8.432867  
1 1 1 -7  -15 6  o 70.488  2.9792 49.907  4.1604  54.716  6.4357  46.455  5.4531  73.323  4.3886 67.654  4.0301 5.669395       5.958347  
1 1 1 -7  -15 7  o 60.810  2.5609 37.123  3.0946  40.033  4.7076  34.910  4.1065  62.865  3.7442 58.754  3.4947 4.111748       5.121706  
1 1 1 -7  -15 8  o 24.553  1.0830 5.9047  0.5226  6.7746  0.8382  5.3514  0.6685  25.996  1.6123 23.110  1.4463 2.885859       2.165924  
1 1 1 -7  -15 9  o 91.425  3.9059 85.965  7.1350  88.343  10.367  83.825  9.8347  92.589  5.5985 90.261  5.4479 2.327660       7.811753  
1 1 1 -7  -15 10 o 40.608  1.2113 16.538  0.9836  16.664  1.4035  16.416  1.3790  40.760  1.7217 40.457  1.7043 0.3035660      2.422528  
1 1 1 -7  -15 11 o 67.039  1.9876 45.309  2.6642  45.989  3.8225  44.668  3.7152  67.524  2.8305 66.555  2.7911 0.9689331      3.975163  
1 1 1 -7  -15 12 f 46.108  1.3741 21.321  1.2657  20.707  1.7407  22.010  1.8437  45.407  1.9168 46.808  1.9694 -1.401020      2.748216  
1 1 1 -7  -15 13 o 9.6441  0.9817 0.0000  0.0000  ?       ?       0.9313  0.1894  ?       ?      9.6441  0.9817 ?              ?         
1 1 1 -7  -15 14 f 21.175  0.7040 4.4024  0.2942  3.9781  0.3802  5.0354  0.4644  19.930  0.9538 22.420  1.0357 -2.489826      1.407931  
1 1 1 -7  -15 15 o 34.958  1.0600 12.243  0.7399  11.800  1.0116  12.752  1.0851  34.283  1.4754 35.633  1.5225 -1.350594      2.120087  
1 1 1 -7  -15 16 o 29.027  0.9013 8.4474  0.5229  8.2305  0.7239  8.6841  0.7563  28.639  1.2638 29.416  1.2855 -0.7766914     1.802692  
1 1 1 -7  -15 17 o 17.639  0.6593 3.1071  0.2318  2.9857  0.3132  3.2542  0.3447  17.260  0.9074 18.018  0.9567 -0.7570705     1.318567  
1 1 1 -7  -15 18 o 48.136  1.7799 23.591  1.6182  23.542  1.9861  23.687  2.7907  48.212  2.0598 48.061  2.9033 0.1505356      3.559739  
1 1 1 -7  -15 19 o 37.216  2.2318 14.103  1.6612  14.103  1.6612  ?       ?       37.216  2.2318 ?       ?      ?              ?         
1 1 1 -7  -15 20 o 28.041  0.8947 7.9024  0.5007  8.1755  0.7361  7.6672  0.6832  28.486  1.2921 27.595  1.2378 0.8914433      1.789338  
1 1 1 -7  -15 21 o 35.836  1.1028 12.929  0.7871  13.710  1.1796  12.302  1.0567  36.794  1.6030 34.877  1.5149 1.916294       2.205579  
1 1 1 -7  -15 22 o 23.907  0.8132 5.7529  0.3874  5.8934  0.5754  5.6363  0.5240  24.166  1.1906 23.647  1.1080 0.5185528      1.626379  
1 1 1 -7  -15 23 o 22.711  0.7940 5.1433  0.3573  5.6390  0.5522  4.7863  0.4687  23.633  1.1684 21.789  1.0756 1.844217       1.588062  
1 1 1 -7  -15 24 o 21.144  1.0462 0.0000  0.0000  ?       ?       4.5096  0.4424  ?       ?      21.144  1.0462 ?              ?         
1 1 1 -7  -15 25 o 8.0821  0.7205 0.6634  0.1121  0.6734  0.1411  0.6464  0.1844  8.1760  0.8631 7.9881  1.1540 0.1879153      1.441027  
1 1 1 -7  -15 26 o 9.9356  0.6855 1.0166  0.1337  1.1792  0.1837  0.8332  0.1950  10.810  0.8496 9.0615  1.0761 1.748073       1.371036  
1 1 1 -7  -15 27 o 15.738  0.9447 2.5122  0.2974  2.5122  0.2974  ?       ?       15.738  0.9447 ?       ?      ?              ?         
1 1 1 -7  -15 28 o 7.3509  1.8725 0.2215  0.1881  1.3239  0.7980  0.1566  0.1935  10.337  3.3678 4.3649  1.6383 5.972093       3.745089  
1 1 1 -7  -15 29 o 6.3886  1.9029 -0.3612 0.4754  0.9706  0.7522  -1.2473 0.6136  8.7599  3.2411 4.0173  1.9947 4.742641       3.805719  
1 1 1 -7  -15 30 o 4.4911  1.0575 0.2094  0.1156  0.2736  0.1455  0.0991  0.1906  5.0175  1.3981 3.9648  1.5871 1.052660       2.115091  
1 1 1 -7  -15 31 o 4.5169  1.0949 0.1533  0.1196  0.0530  0.1452  0.3649  0.2108  3.3320  1.3651 5.7018  1.7123 -2.369864      2.189869  
1 1 1 -7  -15 32 o 5.9355  1.5795 0.3011  0.1425  0.2946  0.1460  0.4340  0.6558  5.1504  1.3867 6.7205  2.8385 -1.570141      3.159065  
1 1 1 -7  -15 33 o 10.164  0.8391 0.8872  0.1524  0.6350  0.1744  1.6999  0.3131  7.7410  1.1267 12.588  1.2437 -4.847062      1.678173  
1 1 1 -7  -15 34 o 4.1920  1.0927 0.0409  0.1252  -0.1009 0.1476  0.4042  0.2363  2.5869  1.1986 5.7970  1.8274 -3.210076      2.185405  
1 1 1 -7  -14 1  o 47.650  1.7427 22.329  1.5219  21.630  1.8059  24.042  2.8270  46.436  1.9445 48.864  2.8927 -2.428753      3.485495  
1 1 1 -7  -14 2  o 26.487  0.8179 7.0044  0.4327  7.4207  0.6312  6.6353  0.5943  27.227  1.1592 25.746  1.1542 1.481102       1.635781  
1 1 1 -7  -14 3  o 106.406 3.1703 114.723 6.7458  113.554 9.4389  115.944 9.6444  105.860 4.4582 106.953 4.5087 -1.092400      6.340670  
1 1 1 -7  -14 4  o 92.073  2.7300 85.566  5.0271  85.740  7.1275  85.394  7.0914  92.165  3.8667 91.981  3.8548 0.1835861      5.459950  
1 1 1 -7  -14 5  o 58.260  1.7192 34.031  2.0017  34.870  2.8994  33.268  2.7671  58.943  2.4595 57.577  2.4029 1.365177       3.438457  
1 1 1 -7  -14 6  o 71.035  2.0969 50.722  2.9789  51.099  4.2418  50.355  4.1845  71.294  2.9748 70.776  2.9562 0.5184937      4.193869  
1 1 1 -7  -14 7  o 69.130  2.0446 47.989  2.8248  46.954  3.9070  49.122  4.0890  68.354  2.8579 69.906  2.9246 -1.552528      4.089120  
1 1 1 -7  -14 8  o 124.406 3.7124 157.346 9.2328  154.529 12.824  160.377 13.303  123.270 5.2017 125.542 5.2982 -2.271637      7.424894  
1 1 1 -7  -14 9  o 54.610  1.6159 29.922  1.7647  30.188  2.5191  29.667  2.4729  54.847  2.2965 54.374  2.2740 0.4731560      3.231832  
1 1 1 -7  -14 10 o 69.209  2.0464 48.188  2.8322  47.777  3.9702  48.614  4.0416  68.910  2.8807 69.507  2.9073 -0.5971451     4.092773  
1 1 1 -7  -14 11 o 24.529  0.7727 5.9852  0.3775  5.6430  0.5060  6.4143  0.5667  23.744  1.0656 25.313  1.1194 -1.569412      1.545483  
1 1 1 -7  -14 12 o 16.871  0.9767 2.7054  0.3185  3.4361  0.5426  2.3211  0.3935  18.519  1.4649 15.224  1.2923 3.294949       1.953463  
1 1 1 -7  -14 13 o 25.805  1.1955 6.5879  0.6108  7.3022  0.9488  6.0824  0.7982  26.981  1.7583 24.630  1.6203 2.350756       2.390986  
1 1 1 -7  -14 14 o 56.053  2.3753 31.785  2.6609  31.069  3.6797  32.570  3.8524  55.400  3.3211 56.706  3.3968 -1.306190      4.750587  
1 1 1 -7  -14 15 o 18.440  0.6706 3.3946  0.2470  3.2122  0.3385  3.6021  0.3611  17.912  0.9450 18.968  0.9518 -1.055887      1.341242  
1 1 1 -7  -14 16 o 21.476  0.7294 4.6061  0.3128  4.3745  0.4273  4.8734  0.4591  20.897  1.0223 22.055  1.0407 -1.158621      1.458841  
1 1 1 -7  -14 17 o 42.814  1.2845 18.449  1.0999  18.400  1.5512  18.499  1.5597  42.758  1.8139 42.871  1.8191 -0.1135559     2.568932  
1 1 1 -7  -14 18 o 36.006  1.0962 13.024  0.7886  13.416  1.1470  12.672  1.0859  36.517  1.5705 35.496  1.5297 1.021088       2.192312  
1 1 1 -7  -14 19 o 52.046  1.9342 27.919  1.9198  28.511  2.3964  26.858  3.2078  53.000  2.2607 51.093  3.1392 1.907440       3.868488  
1 1 1 -7  -14 20 o 23.641  0.8096 5.6073  0.3825  5.3629  0.5299  5.8731  0.5528  23.104  1.1469 24.178  1.1431 -1.074306      1.619271  
1 1 1 -7  -14 21 o 24.442  1.0544 5.9848  0.5126  6.4938  0.7757  5.5902  0.6830  25.350  1.5300 23.533  1.4512 1.817511       2.108771  
1 1 1 -7  -14 22 o 24.810  0.9729 6.0758  0.4604  6.6689  0.7944  5.7758  0.5650  25.670  1.5474 23.949  1.1796 1.720970       1.945741  
1 1 1 -7  -14 23 o 3.9821  1.5067 0.0000  0.0000  ?       ?       0.1163  0.1646  ?       ?      3.9821  1.5067 ?              ?         
1 1 1 -7  -14 25 o 18.667  0.7099 3.5119  0.2649  3.6039  0.3812  3.4260  0.3685  18.903  1.0084 18.431  0.9996 0.4711876      1.419887  
1 1 1 -7  -14 26 o 20.721  1.0669 0.0000  0.0000  ?       ?       4.3444  0.4422  ?       ?      20.721  1.0669 ?              ?         
1 1 1 -7  -14 27 o 12.775  0.7287 1.4721  0.1746  2.5148  0.3075  0.9759  0.2121  15.753  0.9760 9.7978  1.0825 5.954677       1.457498  
1 1 1 -7  -14 28 o 17.439  0.7359 2.9846  0.2516  3.6958  0.4078  2.5471  0.3198  19.049  1.0703 15.829  1.0101 3.219202       1.471726  
1 1 1 -7  -14 29 o 8.3332  0.9698 0.7101  0.1616  0.7101  0.1616  ?       ?       8.3332  0.9698 ?       ?      ?              ?         
1 1 1 -7  -14 30 o 10.578  3.0392 0.0000  0.0000  ?       ?       1.4748  0.6771  ?       ?      10.578  3.0392 ?              ?         
1 1 1 -7  -14 31 o 2.3874  1.1320 -0.1637 0.1456  -0.1637 0.1456  ?       ?       2.3874  1.1320 ?       ?      ?              ?         
1 1 1 -7  -14 32 o 9.9222  3.0898 0.0000  0.0000  ?       ?       1.3982  0.6782  ?       ?      9.9222  3.0898 ?              ?         
1 1 1 -7  -14 34 o 2.9058  1.3934 0.0000  0.0000  ?       ?       -0.2683 0.2320  ?       ?      2.9058  1.3934 ?              ?         
1 1 1 -7  -13 1  o 22.953  1.0177 5.2715  0.4672  5.2715  0.4672  ?       ?       22.953  1.0177 ?       ?      ?              ?         
1 1 1 -7  -13 2  o 53.546  1.5832 28.757  1.6955  28.700  2.3920  28.815  2.4035  53.492  2.2359 53.599  2.2421 -0.1069946     3.166421  
1 1 1 -7  -13 3  o 21.860  0.6921 4.7738  0.3023  5.0476  0.4369  4.5223  0.4187  22.460  0.9727 21.260  0.9848 1.200926       1.384173  
1 1 1 -7  -13 4  o 120.679 3.6047 147.734 8.6929  151.121 12.603  144.661 12.006  121.972 5.1665 119.386 5.0280 2.586555       7.209329  
1 1 1 -7  -13 5  o 127.034 3.7901 164.044 9.6273  166.187 13.792  162.008 13.445  127.829 5.3947 126.239 5.3250 1.590248       7.580189  
1 1 1 -7  -13 6  o 47.228  1.3998 22.355  1.3221  22.311  1.8595  22.400  1.8801  47.181  1.9705 47.275  1.9885 -0.9320068E-01 2.799507  
1 1 1 -7  -13 7  o 60.938  1.7990 37.229  2.1903  36.293  3.0175  38.272  3.1845  60.132  2.5091 61.744  2.5788 -1.611679      3.597984  
1 1 1 -7  -13 8  o 79.996  2.3678 64.281  3.7822  66.780  5.5428  62.105  5.1739  81.438  3.4030 78.553  3.2933 2.885368       4.735636  
1 1 1 -7  -13 9  o 71.666  2.1179 51.549  3.0316  53.267  4.4271  50.033  4.1600  72.783  3.0413 70.550  2.9483 2.232658       4.235807  
1 1 1 -7  -13 10 o 48.603  1.4385 23.679  1.3982  23.555  1.9656  23.805  1.9893  48.475  2.0274 48.731  2.0411 -0.2558784     2.876935  
1 1 1 -7  -13 11 o 23.158  0.7468 5.2217  0.3389  4.6915  0.4304  6.0872  0.5499  21.654  0.9939 24.663  1.1149 -3.009693      1.493551  
1 1 1 -7  -13 12 o 51.098  1.5150 26.182  1.5481  26.415  2.2083  25.957  2.1710  51.320  2.1515 50.875  2.1336 0.4450378      3.030084  
1 1 1 -7  -13 13 o 76.736  2.2733 59.305  3.4870  58.154  4.8346  60.553  5.0341  75.967  3.1821 77.505  3.2476 -1.538315      4.546662  
1 1 1 -7  -13 14 f 53.358  1.5839 28.583  1.6895  28.080  2.3490  29.121  2.4319  52.874  2.2213 53.841  2.2584 -0.9669533     3.167724  
1 1 1 -7  -13 15 o 31.096  0.9619 9.6343  0.5957  10.247  0.8939  9.1448  0.7988  31.979  1.3976 30.213  1.3220 1.766119       1.923815  
1 1 1 -7  -13 16 o 70.930  3.0264 51.256  4.2832  53.482  6.3220  49.367  5.8234  72.318  4.3710 69.543  4.1869 2.774048       6.052707  
1 1 1 -7  -13 17 o 25.674  1.2574 6.6091  0.6446  6.8867  0.9447  6.3671  0.8818  26.176  1.8046 25.173  1.7515 1.003090       2.514837  
1 1 1 -7  -13 18 o 36.458  1.1165 13.311  0.8122  13.956  1.2002  12.765  1.1031  37.267  1.6102 35.649  1.5471 1.618778       2.233058  
1 1 1 -7  -13 19 o 30.214  1.3486 9.1690  0.8149  9.1690  0.8149  ?       ?       30.214  1.3486 ?       ?      ?              ?         
1 1 1 -7  -13 20 o 5.3783  0.9169 0.3045  0.0952  0.3154  0.1199  0.2860  0.1566  5.5057  1.1280 5.2509  1.4458 0.2547731      1.833825  
1 1 1 -7  -13 21 o 30.742  0.9732 9.5095  0.5976  9.6401  0.8701  9.3929  0.8221  30.937  1.4062 30.547  1.3457 0.3900585      1.946318  
1 1 1 -7  -13 22 o 25.294  0.8404 6.3864  0.4226  6.9197  0.6414  5.9772  0.5619  26.214  1.2234 24.373  1.1526 1.841007       1.680843  
1 1 1 -7  -13 23 o 21.160  0.9272 4.5102  0.3916  4.3881  0.5342  4.6519  0.5757  20.855  1.2807 21.464  1.3411 -0.6086330     1.854386  
1 1 1 -7  -13 24 o 17.904  0.7793 2.9775  0.2608  3.9653  0.4842  2.5736  0.3096  19.816  1.2216 15.993  0.9679 3.822738       1.558621  
1 1 1 -7  -13 25 o 9.0494  0.6660 0.8381  0.1184  0.9221  0.1587  0.7327  0.1777  9.5761  0.8287 8.5228  1.0428 1.053318       1.331941  
1 1 1 -7  -13 26 o 22.302  0.8112 5.0367  0.3618  4.9587  0.5106  5.1152  0.5127  22.127  1.1538 22.477  1.1405 -0.3497257     1.622341  
1 1 1 -7  -13 27 o 11.640  0.8657 1.3672  0.2015  1.3672  0.2015  ?       ?       11.640  0.8657 ?       ?      ?              ?         
1 1 1 -7  -13 28 o 2.5996  0.8474 -0.1105 0.1029  -0.0354 0.1257  -0.2631 0.1790  2.6919  1.1891 2.5073  1.2075 0.1846609      1.694736  
1 1 1 -7  -13 30 f 7.7264  0.8698 0.6371  0.1291  0.6917  0.1737  0.5696  0.1930  8.1937  1.0603 7.2591  1.3792 0.9345355      1.739639  
1 1 1 -7  -13 31 o 14.220  3.3171 2.7140  0.9270  2.7140  0.9270  ?       ?       14.220  3.3171 ?       ?      ?              ?         
1 1 1 -7  -13 32 o 7.4839  2.2354 0.5220  0.5434  0.9641  0.9480  0.3055  0.6633  8.4428  3.4787 6.5251  2.8083 1.917722       4.470829  
1 1 1 -7  -13 33 o 5.5917  1.0239 0.3718  0.1317  0.5235  0.1655  0.1099  0.2174  7.0511  1.1735 4.1322  1.6781 2.918880       2.047720  
1 1 1 -7  -13 34 o 4.1608  1.1358 0.1475  0.1308  0.1498  0.1646  0.1436  0.2153  4.0468  1.5124 4.2749  1.6949 -0.2280593     2.271564  
1 1 1 -7  -12 1  f 134.194 4.0081 182.943 10.743  177.664 14.737  188.930 15.693  132.169 5.5752 136.219 5.7601 -4.049225      8.016296  
1 1 1 -7  -12 2  o 119.779 3.5630 145.375 8.5343  146.901 12.197  143.912 11.945  120.386 5.0658 119.172 5.0118 1.213959       7.126089  
1 1 1 -7  -12 3  f 40.377  1.1974 16.318  0.9665  16.046  1.3433  16.610  1.3916  40.028  1.6780 40.725  1.7085 -0.6969643     2.394702  
1 1 1 -7  -12 4  o 12.709  0.7356 0.0000  0.0000  ?       ?       1.6156  0.1870  ?       ?      12.709  0.7356 ?              ?         
1 1 1 -7  -12 5  o 100.893 2.9888 102.699 6.0306  101.915 8.4638  103.506 8.5948  100.506 4.2106 101.281 4.2430 -0.7744980     5.977660  
1 1 1 -7  -12 6  o 34.569  1.0297 11.839  0.7061  11.059  0.9296  12.903  1.0854  33.238  1.3984 35.899  1.5118 -2.661404      2.059374  
1 1 1 -7  -12 7  o 105.102 3.1141 111.554 6.5460  111.733 9.2699  111.375 9.2450  105.186 4.4064 105.018 4.4016 0.1675491      6.228228  
1 1 1 -7  -12 8  o 40.925  1.2155 16.738  0.9933  17.384  1.4559  16.175  1.3587  41.662  1.7473 40.189  1.6904 1.472733       2.431096  
1 1 1 -7  -12 9  o 69.807  2.0573 48.891  2.8696  47.695  3.9563  50.219  4.1685  68.911  2.8706 70.702  2.9479 -1.791161      4.114635  
1 1 1 -7  -12 10 o 65.459  1.9366 42.977  2.5333  41.882  3.4984  44.184  3.6732  64.587  2.7083 66.331  2.7688 -1.744774      3.873139  
1 1 1 -7  -12 11 o 45.467  1.3487 20.708  1.2261  21.013  1.7593  20.420  1.7097  45.791  1.9210 45.142  1.8936 0.6487885      2.697454  
1 1 1 -7  -12 12 o 40.914  1.2208 16.731  0.9972  17.390  1.4636  16.160  1.3624  41.663  1.7565 40.165  1.6960 1.498543       2.441640  
1 1 1 -7  -12 13 o 37.672  1.1332 14.212  0.8538  14.255  1.2153  14.170  1.1997  37.728  1.6106 37.616  1.5946 0.1118088      2.266464  
1 1 1 -7  -12 14 o 57.867  1.7141 33.606  1.9835  33.230  2.7787  33.996  2.8323  57.538  2.4147 58.195  2.4334 -0.6570282     3.428133  
1 1 1 -7  -12 15 o 72.758  2.1566 53.329  3.1378  52.812  4.3925  53.868  4.4839  72.401  3.0334 73.115  3.0663 -0.7145767     4.313237  
1 1 1 -7  -12 16 o 46.003  1.6469 21.619  1.4838  19.258  2.2671  23.388  1.9627  43.741  2.5914 48.265  2.0332 -4.523357      3.293871  
1 1 1 -7  -12 17 o 37.534  1.1413 14.105  0.8554  14.551  1.2526  13.715  1.1709  38.087  1.6445 36.981  1.5830 1.105461       2.282598  
1 1 1 -7  -12 18 o 16.623  1.3656 2.4593  0.4261  4.1606  0.7585  1.6749  0.5151  20.344  1.8643 12.903  1.9959 7.441134       2.731153  
1 1 1 -7  -12 19 o 18.301  2.0351 3.3756  0.7449  3.3756  0.7449  ?       ?       18.301  2.0351 ?       ?      ?              ?         
1 1 1 -7  -12 20 o 22.318  0.7686 4.9423  0.3410  5.5038  0.5178  4.5120  0.4532  23.425  1.1052 21.211  1.0684 2.213320       1.537229  
1 1 1 -7  -12 21 o 25.933  0.8540 6.7522  0.4428  6.5582  0.6199  6.9544  0.6328  25.552  1.2130 26.314  1.2025 -0.7616806     1.708034  
1 1 1 -7  -12 22 o 18.100  1.0535 3.2902  0.3814  3.2902  0.3814  ?       ?       18.100  1.0535 ?       ?      ?              ?         
1 1 1 -7  -12 23 o 30.822  0.9788 9.5620  0.6017  9.9079  0.8908  9.2717  0.8160  31.325  1.4218 30.318  1.3457 1.007299       1.957692  
1 1 1 -7  -12 25 f 11.085  0.6934 1.2444  0.1520  1.4700  0.2161  1.0238  0.2137  12.091  0.8938 10.079  1.0602 2.011630       1.386711  
1 1 1 -7  -12 26 o 16.558  0.7272 2.6883  0.2368  3.1972  0.3798  2.3647  0.3028  17.799  1.0669 15.317  0.9885 2.481730       1.454441  
1 1 1 -7  -12 27 o 8.1584  0.9332 0.6715  0.1523  0.6715  0.1523  ?       ?       8.1584  0.9332 ?       ?      ?              ?         
1 1 1 -7  -12 28 o 7.7925  0.7891 0.6177  0.1208  0.6171  0.1567  0.6186  0.1896  7.8005  1.0041 7.7844  1.2176 0.1609182E-01  1.578220  
1 1 1 -7  -12 29 o 6.4139  1.5591 0.0000  0.0000  ?       ?       0.4440  0.1983  ?       ?      6.4139  1.5591 ?              ?         
1 1 1 -7  -12 30 o 9.4651  1.0392 0.9201  0.1967  0.9201  0.1967  ?       ?       9.4651  1.0392 ?       ?      ?              ?         
1 1 1 -7  -12 31 o 4.2743  1.6135 0.0000  0.0000  ?       ?       0.1545  0.1884  ?       ?      4.2743  1.6135 ?              ?         
1 1 1 -7  -12 32 o 7.1175  2.9254 0.0000  0.0000  ?       ?       0.5250  0.6687  ?       ?      7.1175  2.9254 ?              ?         
1 1 1 -7  -12 33 o 9.5191  2.4877 0.9978  0.5999  2.7431  1.1610  0.3621  0.7007  12.397  4.0621 6.6416  2.8728 5.754940       4.975313  
1 1 1 -7  -12 34 o 5.0107  1.7602 0.0000  0.0000  ?       ?       0.2772  0.2191  ?       ?      5.0107  1.7602 ?              ?         
1 1 1 -7  -12 35 o 12.523  1.0121 1.6524  0.2535  1.6524  0.2535  ?       ?       12.523  1.0121 ?       ?      ?              ?         
1 1 1 -7  -11 1  o 40.324  1.2132 16.280  0.9783  16.425  1.3970  16.141  1.3703  40.500  1.7247 40.149  1.7065 0.3509407      2.426312  
1 1 1 -7  -11 2  o 65.738  1.9371 43.351  2.5465  42.992  3.5721  43.721  3.6313  65.462  2.7284 66.013  2.7504 -0.5513687     3.874117  
1 1 1 -7  -11 3  o 111.781 3.3102 126.030 7.3978  128.157 10.628  124.032 10.304  112.688 4.7157 110.874 4.6466 1.813492       6.620333  
1 1 1 -7  -11 4  o 62.229  2.5987 38.931  3.2341  39.258  4.6076  38.613  4.5406  62.485  3.6869 61.972  3.6634 0.5136337      5.197495  
1 1 1 -7  -11 5  o 55.035  2.2969 30.393  2.5267  31.069  3.6507  29.770  3.5006  55.621  3.2818 54.450  3.2145 1.170368       4.593836  
1 1 1 -7  -11 6  o 118.248 5.0039 142.024 11.795  149.820 17.564  135.621 15.918  121.134 7.2497 115.363 6.8991 5.770943       10.00777  
1 1 1 -7  -11 7  o 138.593 5.9107 197.483 16.378  200.728 23.534  194.435 22.808  139.666 8.4250 137.520 8.2925 2.146179       11.82148  
1 1 1 -7  -11 8  o 170.917 5.1258 298.546 17.517  294.229 24.417  303.125 25.144  169.672 7.1953 172.163 7.3023 -2.490479      10.25166  
1 1 1 -7  -11 9  f 102.019 3.0226 104.933 6.1671  105.282 8.7435  104.588 8.6999  102.187 4.2782 101.850 4.2709 0.3362732      6.045163  
1 1 1 -7  -11 10 o 111.235 3.2987 124.919 7.3334  127.820 10.611  122.266 10.146  112.457 4.7179 110.013 4.6114 2.444771       6.597304  
1 1 1 -7  -11 11 o 33.693  1.0251 11.224  0.6851  10.337  0.9011  12.440  1.0546  32.135  1.4020 35.251  1.4958 -3.115993      2.050181  
1 1 1 -7  -11 12 o 48.268  1.4307 23.349  1.3811  23.381  1.9565  23.318  1.9499  48.300  2.0254 48.235  2.0212 0.6492233E-01  2.861379  
1 1 1 -7  -11 13 o 91.938  2.7268 85.252  5.0139  85.614  7.1203  84.895  7.0615  92.131  3.8642 91.746  3.8484 0.3848343      5.453656  
1 1 1 -7  -11 14 o 57.019  1.6895 32.617  1.9265  32.294  2.6987  32.953  2.7509  56.732  2.3785 57.307  2.4001 -0.5745811     3.379028  
1 1 1 -7  -11 15 o 31.743  0.9770 10.050  0.6187  10.594  0.9162  9.5934  0.8387  32.529  1.4083 30.956  1.3547 1.572882       1.954100  
1 1 1 -7  -11 16 o 43.473  1.8359 0.0000  0.0000  ?       ?       18.949  1.5963  ?       ?      43.473  1.8359 ?              ?         
1 1 1 -7  -11 17 o 56.795  1.6897 32.432  1.9193  32.586  2.7263  32.281  2.7025  56.928  2.3945 56.662  2.3847 0.2660294      3.379464  
1 1 1 -7  -11 18 o 40.658  1.2388 16.586  1.0073  16.251  1.4159  16.930  1.4332  40.242  1.7592 41.074  1.7447 -0.8328323     2.477664  
1 1 1 -7  -11 19 o 39.770  1.4573 16.001  1.1090  16.196  1.3852  15.652  1.8508  40.150  1.7250 39.390  2.3493 0.7597351      2.914562  
1 1 1 -7  -11 20 o 29.193  1.4263 8.5717  0.8285  8.7778  1.2424  8.4067  1.1118  29.498  2.1060 28.888  1.9242 0.6095142      2.852677  
1 1 1 -7  -11 21 o 18.577  1.4219 3.5634  0.5157  3.0384  0.7819  3.9678  0.6861  17.314  2.2579 19.840  1.7290 -2.526690      2.843873  
1 1 1 -7  -11 22 o 2.9138  0.8771 -0.1127 0.1092  0.0988  0.1435  -0.4036 0.1683  3.7145  1.4064 2.1130  1.0485 1.601552       1.754219  
1 1 1 -7  -11 23 o 27.849  0.9444 7.8091  0.5255  7.3353  0.7330  8.3102  0.7538  26.977  1.3585 28.722  1.3122 -1.744335      1.888764  
1 1 1 -7  -11 24 o 23.573  0.8223 5.5210  0.3826  6.0363  0.6011  5.1703  0.4959  24.476  1.2280 22.670  1.0938 1.806097       1.644515  
1 1 1 -7  -11 25 o 20.879  1.1299 0.0000  0.0000  ?       ?       4.3958  0.4718  ?       ?      20.879  1.1299 ?              ?         
1 1 1 -7  -11 26 o 23.180  0.9325 5.4326  0.4304  6.1735  0.6258  4.7673  0.5930  24.688  1.2674 21.672  1.3681 3.015898       1.864942  
1 1 1 -7  -11 27 o 10.848  1.0085 1.1884  0.2188  1.1884  0.2188  ?       ?       10.848  1.0085 ?       ?      ?              ?         
1 1 1 -7  -11 28 o 9.4149  1.0971 0.0000  0.0000  ?       ?       0.8997  0.2066  ?       ?      9.4149  1.0971 ?              ?         
1 1 1 -7  -11 29 f 5.5555  1.6245 0.0000  0.0000  ?       ?       0.3286  0.1918  ?       ?      5.5555  1.6245 ?              ?         
1 1 1 -7  -11 30 f 6.8414  1.5661 0.0000  0.0000  ?       ?       0.5098  0.2098  ?       ?      6.8414  1.5661 ?              ?         
1 1 1 -7  -11 32 o 4.9043  1.4596 0.1836  0.1624  0.2247  0.1665  -0.6079 0.7311  4.6303  1.5385 5.1784  2.4808 -0.5481472     2.919145  
1 1 1 -7  -11 33 o 5.6493  1.5406 0.3587  0.1788  0.3587  0.1788  ?       ?       5.6493  1.5406 ?       ?      ?              ?         
1 1 1 -7  -11 34 o 12.592  2.4327 2.6771  0.6511  2.2138  1.1472  2.8972  0.7908  10.530  3.9799 14.654  2.7985 -4.123302      4.865306  
1 1 1 -7  -10 1  o 99.799  2.9452 100.235 5.8785  100.465 8.3307  100.007 8.2964  99.913  4.1690 99.686  4.1613 0.2266769      5.890381  
1 1 1 -7  -10 2  o 70.133  2.0691 49.324  2.9017  49.910  4.1529  48.765  4.0559  70.538  2.9437 69.728  2.9084 0.8107147      4.138175  
1 1 1 -7  -10 3  o 118.373 3.5063 141.300 8.3010  141.333 11.727  141.267 11.752  118.388 4.9526 118.359 4.9647 0.2980042E-01  7.012598  
1 1 1 -7  -10 4  o 110.676 3.2710 122.931 7.2205  117.909 9.7836  128.938 10.701  108.220 4.5202 113.132 4.7293 -4.912003      6.542056  
1 1 1 -7  -10 5  o 40.458  1.1967 16.383  0.9683  16.333  1.3651  16.434  1.3736  40.396  1.6897 40.520  1.6950 -0.1242065     2.393337  
1 1 1 -7  -10 6  o 139.515 4.1460 196.816 11.566  194.351 16.164  199.402 16.557  138.629 5.8300 140.401 5.8964 -1.772171      8.291977  
1 1 1 -7  -10 7  o 109.646 3.2433 120.953 7.1061  117.967 9.8075  124.254 10.311  108.232 4.5307 111.060 4.6419 -2.827324      6.486511  
1 1 1 -7  -10 8  o 45.275  1.3397 20.509  1.2124  20.092  1.6803  20.962  1.7511  44.796  1.8755 45.754  1.9136 -0.9580231     2.679430  
1 1 1 -7  -10 9  o 61.957  2.5839 38.573  3.2016  38.831  4.5591  38.322  4.4970  62.160  3.6673 61.754  3.6411 0.4059868      5.167848  
1 1 1 -7  -10 10 o 47.211  1.9756 21.547  1.8118  19.210  2.2606  25.745  3.0295  43.772  2.5823 50.651  2.9906 -6.878868      3.951161  
1 1 1 -7  -10 11 f 139.417 5.9595 199.605 16.571  191.450 22.453  209.361 24.559  136.396 8.2308 142.438 8.6208 -6.042282      11.91902  
1 1 1 -7  -10 12 o 84.060  2.4813 71.070  4.1713  71.561  5.9415  70.594  5.8575  84.344  3.5222 83.776  3.4959 0.5679016      4.962574  
1 1 1 -7  -10 13 o 98.858  2.9300 98.601  5.7930  98.777  8.2103  98.427  8.1749  98.945  4.1489 98.772  4.1383 0.1730728      5.859950  
1 1 1 -7  -10 14 o 28.599  0.8918 8.1825  0.5098  8.2963  0.7360  8.0776  0.7068  28.790  1.2782 28.409  1.2440 0.3812504      1.783653  
1 1 1 -7  -10 15 o 107.422 3.1918 116.796 6.8569  117.515 9.7625  116.096 9.6330  107.743 4.5304 107.100 4.4972 0.6431351      6.383552  
1 1 1 -7  -10 16 f 10.462  0.9394 0.0000  0.0000  ?       ?       1.0951  0.1966  ?       ?      10.462  0.9394 ?              ?         
1 1 1 -7  -10 17 o 54.306  1.6175 29.574  1.7551  28.770  2.4186  30.467  2.5509  53.531  2.2591 55.081  2.3156 -1.550358      3.235018  
1 1 1 -7  -10 18 o 53.943  1.6107 29.225  1.7367  28.598  2.4085  29.903  2.5066  53.344  2.2576 54.542  2.2979 -1.198448      3.221322  
1 1 1 -7  -10 19 o 30.428  1.1895 8.8466  0.6662  8.2229  0.7869  10.424  1.2513  28.643  1.3737 32.212  1.9423 -3.569386      2.379000  
1 1 1 -7  -10 20 f 16.001  0.6923 2.4913  0.2176  2.1949  0.2777  2.9633  0.3504  14.804  0.9378 17.199  1.0187 -2.394886      1.384639  
1 1 1 -7  -10 21 o 32.616  1.0299 10.644  0.6704  10.021  0.9120  11.377  0.9887  31.583  1.4438 33.649  1.4692 -2.065552      2.059862  
1 1 1 -7  -10 22 o 35.035  1.6511 12.468  1.1563  11.948  1.6281  12.997  1.6426  34.289  2.3741 35.781  2.2954 -1.491943      3.302293  
1 1 1 -7  -10 23 o 21.267  1.0871 4.5364  0.4139  4.5039  0.4863  4.6221  0.7888  21.170  1.1484 21.364  1.8461 -0.1933556     2.174171  
1 1 1 -7  -10 24 o 12.648  0.7114 1.6095  0.1797  1.6626  0.2505  1.5531  0.2580  12.865  0.9734 12.430  1.0377 0.4345121      1.422793  
1 1 1 -7  -10 25 o 13.178  0.6838 1.6841  0.1762  1.4640  0.2225  2.0545  0.2887  12.068  0.9219 14.288  1.0102 -2.220374      1.367623  
1 1 1 -7  -10 26 o 5.3861  1.3825 0.3053  0.1497  0.3053  0.1497  ?       ?       5.3861  1.3825 ?       ?      ?              ?         
1 1 1 -7  -10 27 o 16.686  1.2184 0.0000  0.0000  ?       ?       2.8197  0.4066  ?       ?      16.686  1.2184 ?              ?         
1 1 1 -7  -10 28 o 12.960  1.0019 1.6983  0.2597  1.6983  0.2597  ?       ?       12.960  1.0019 ?       ?      ?              ?         
1 1 1 -7  -10 29 o 3.0412  1.3420 -0.0411 0.1595  -0.0411 0.1595  ?       ?       3.0412  1.3420 ?       ?      ?              ?         
1 1 1 -7  -10 30 o 13.833  1.1174 0.0000  0.0000  ?       ?       1.9557  0.3091  ?       ?      13.833  1.1174 ?              ?         
1 1 1 -7  -10 31 o 6.5988  1.1675 0.4942  0.1556  0.5867  0.2093  0.3797  0.2328  7.3323  1.4789 5.8653  1.8069 1.467001       2.334964  
1 1 1 -7  -10 32 o 8.5854  1.6909 0.7360  0.1961  0.7090  0.2042  1.0537  0.7005  8.2368  1.2398 8.9340  3.1463 -0.6972084     3.381734  
1 1 1 -7  -10 34 o 5.3179  1.1982 0.3154  0.1533  0.4403  0.2047  0.1559  0.2313  6.2022  1.6294 4.4335  1.7572 1.768688       2.396389  
1 1 1 -7  -10 35 o 5.0043  1.7547 -1.0919 0.6311  -2.1412 1.2102  -0.7000 0.7396  5.1282  2.5837 4.8805  2.3750 0.2476487      3.509454  
1 1 1 -7  -9  1  o 174.223 7.4490 312.688 25.941  319.406 37.459  306.498 35.958  175.965 10.644 172.481 10.424 3.484467       14.89799  
1 1 1 -7  -9  2  o 118.503 4.9799 141.623 11.763  135.298 15.869  149.336 17.523  115.617 6.8630 121.389 7.2178 -5.772652      9.959786  
1 1 1 -7  -9  3  o 191.383 5.7086 372.162 21.849  374.939 31.148  369.472 30.655  192.073 8.1083 190.694 8.0378 1.379089       11.41716  
1 1 1 -7  -9  4  o 185.108 5.5063 347.607 20.380  352.222 29.211  343.230 28.449  186.286 7.8403 183.930 7.7336 2.356476       11.01265  
1 1 1 -7  -9  5  o 146.685 4.3428 217.055 12.737  213.939 17.756  220.357 18.281  145.611 6.0971 147.759 6.1860 -2.148453      8.685689  
1 1 1 -7  -9  6  o 132.215 3.9075 175.859 10.320  170.996 14.187  181.324 15.041  130.291 5.4444 134.139 5.6064 -3.847580      7.814953  
1 1 1 -7  -9  7  o 82.262  2.4274 67.838  3.9922  66.669  5.5554  69.086  5.7408  81.531  3.4069 82.992  3.4586 -1.460732      4.854830  
1 1 1 -7  -9  8  o 221.212 6.6438 500.703 29.381  491.687 40.823  510.391 42.319  219.193 9.3122 223.231 9.4786 -4.038086      13.28766  
1 1 1 -7  -9  9  o 71.172  2.1006 50.743  2.9880  49.641  4.1335  51.949  4.3244  70.366  2.9372 71.979  3.0039 -1.612579      4.201261  
1 1 1 -7  -9  10 o 70.412  2.0847 49.712  2.9348  50.181  4.2117  49.270  4.0919  70.733  2.9772 70.092  2.9189 0.6411438      4.169391  
1 1 1 -7  -9  11 f 110.198 3.2591 122.351 7.1816  123.852 10.279  120.921 10.038  110.853 4.6364 109.544 4.5816 1.309372       6.518244  
1 1 1 -7  -9  12 o 86.624  3.6368 75.763  6.2963  77.524  9.1086  74.152  8.7133  87.577  5.2003 85.671  5.0853 1.906044       7.273505  
1 1 1 -7  -9  13 o 18.719  0.8499 3.3970  0.3113  3.0158  0.3935  4.0339  0.5087  17.361  1.1334 20.077  1.2668 -2.716423      1.699842  
1 1 1 -7  -9  14 o 52.322  1.5564 27.349  1.6244  26.218  2.2031  28.697  2.4045  51.143  2.1539 53.500  2.2472 -2.357674      3.112702  
1 1 1 -7  -9  15 o 42.103  1.2655 17.751  1.0654  17.490  1.4852  18.028  1.5291  41.785  1.7772 42.421  1.8022 -0.6363945     2.531092  
1 1 1 -7  -9  16 o 17.405  1.2002 3.0540  0.3153  3.0053  0.7569  3.0642  0.3468  17.311  2.1863 17.500  0.9909 -0.1886997     2.400317  
1 1 1 -7  -9  17 o 30.191  0.9571 9.1185  0.5774  9.2775  0.8368  8.9741  0.7977  30.441  1.3745 29.941  1.3322 0.5008068      1.914132  
1 1 1 -7  -9  18 o 29.233  0.9520 8.4560  0.5515  9.2979  0.8528  7.8508  0.7230  30.467  1.3995 28.000  1.2910 2.467735       1.904002  
1 1 1 -7  -9  19 o 103.736 3.1129 109.775 6.4576  108.599 9.0440  110.997 9.2235  103.179 4.3827 104.294 4.4219 -1.114517      6.225858  
1 1 1 -7  -9  20 o 62.122  1.8600 38.964  2.3108  39.111  3.2890  38.821  3.2474  62.235  2.6424 62.009  2.6185 0.2262039      3.720039  
1 1 1 -7  -9  21 o 20.260  0.7899 4.0913  0.3187  4.3505  0.4786  3.8849  0.4271  20.832  1.1488 19.688  1.0846 1.143637       1.579875  
1 1 1 -7  -9  22 o 50.181  1.5356 25.479  1.5408  24.855  2.1518  26.135  2.2074  49.551  2.1713 50.811  2.1721 -1.259968      3.071276  
1 1 1 -7  -9  23 o 25.381  1.6013 6.3952  0.7885  4.4978  1.0383  8.9795  1.2118  20.998  2.4725 29.764  2.0357 -8.765657      3.202668  
1 1 1 -7  -9  24 o 21.443  1.5442 4.6928  0.6393  4.7019  1.0504  4.6874  0.8057  21.402  2.4541 21.485  1.8750 -0.8294487E-01 3.088384  
1 1 1 -7  -9  26 o 18.691  0.8100 3.4687  0.2979  3.8256  0.4735  3.2348  0.3833  19.464  1.2165 17.918  1.0697 1.546000       1.619905  
1 1 1 -7  -9  27 o 23.075  0.8439 5.3779  0.3889  5.5026  0.5677  5.2677  0.5338  23.321  1.2172 22.828  1.1692 0.4930401      1.687791  
1 1 1 -7  -9  28 o 13.310  0.7991 1.7868  0.2104  1.7458  0.2762  1.8435  0.3246  13.140  1.0511 13.480  1.2039 -0.3398705     1.598149  
1 1 1 -7  -9  29 o 7.4636  1.0967 0.6135  0.1607  0.8048  0.2187  0.3890  0.2369  8.8760  1.2321 6.0512  1.8146 2.824851       2.193382  
1 1 1 -7  -9  30 o 10.945  1.1102 1.2222  0.2430  1.2222  0.2430  ?       ?       10.945  1.1102 ?       ?      ?              ?         
1 1 1 -7  -9  31 o 3.8782  1.0472 -0.1283 0.1618  0.3157  0.2119  -0.7481 0.2504  5.4215  1.7330 2.3349  1.1762 3.086561       2.094472  
1 1 1 -7  -9  32 o 11.154  1.6815 1.9208  0.2972  2.1428  0.3227  0.6825  0.7621  14.396  1.1209 7.9115  3.1707 6.484395       3.363049  
1 1 1 -7  -9  34 o 5.6305  1.7230 0.3605  0.2121  0.3605  0.2121  ?       ?       5.6305  1.7230 ?       ?      ?              ?         
1 1 1 -7  -9  35 o 7.4746  2.2634 0.2471  0.2557  2.2332  1.2876  0.1655  0.2609  10.340  4.1308 4.6093  1.8518 5.730647       4.526863  
1 1 1 -7  -9  36 o 10.196  2.3182 2.1295  0.7030  0.6182  1.2602  2.8125  0.8471  7.0736  3.3428 13.318  3.2128 -6.244091      4.636433  
1 1 1 -7  -8  1  o 132.200 3.9038 175.821 10.316  172.443 14.308  179.479 14.888  130.887 5.4656 133.512 5.5754 -2.625519      7.807577  
1 1 1 -7  -8  2  o 21.602  0.6757 4.6413  0.2906  4.4177  0.3890  4.9236  0.4370  21.016  0.9255 22.187  0.9848 -1.170546      1.351383  
1 1 1 -7  -8  3  o 124.264 3.6683 155.203 9.1152  153.768 12.753  156.702 13.033  123.681 5.1557 124.847 5.2196 -1.166237      7.336567  
1 1 1 -7  -8  4  o 67.861  2.0004 46.106  2.7143  45.439  3.7897  46.808  3.8895  67.357  2.8132 68.364  2.8447 -1.006157      4.000771  
1 1 1 -7  -8  5  o 86.904  3.6326 74.693  6.2346  83.422  9.7944  68.746  8.0840  91.083  5.3766 82.724  4.8861 8.359123       7.265122  
1 1 1 -7  -8  6  o 100.452 4.2003 101.294 8.4177  105.931 12.441  97.379  11.432  102.550 6.0656 98.353  5.8118 4.197495       8.400522  
1 1 1 -7  -8  7  o 185.924 7.9032 354.622 29.383  350.952 41.114  358.455 42.009  184.967 11.114 186.881 11.240 -1.913300      15.80648  
1 1 1 -7  -8  8  o 107.952 3.1834 117.035 6.8718  115.754 9.6063  118.378 9.8341  107.350 4.4743 108.553 4.5296 -1.203690      6.366855  
1 1 1 -7  -8  9  o 174.527 5.1866 308.296 18.094  314.638 26.109  302.435 25.099  176.231 7.4076 172.824 7.2616 3.407654       10.37322  
1 1 1 -7  -8  10 o 140.100 4.1473 197.700 11.605  191.960 15.925  204.201 16.947  137.954 5.7717 142.245 5.9570 -4.290955      8.294504  
1 1 1 -7  -8  11 o 53.175  1.5748 28.258  1.6720  27.315  2.2867  29.340  2.4511  52.226  2.1892 54.124  2.2643 -1.898300      3.149554  
1 1 1 -7  -8  12 o 17.580  0.6836 3.0917  0.2403  3.0810  0.3433  3.1020  0.3364  17.550  0.9780 17.610  0.9552 -0.5970573E-01 1.367103  
1 1 1 -7  -8  13 o 122.942 3.6499 152.619 8.9702  149.820 12.457  155.634 12.928  121.783 5.1144 124.101 5.2085 -2.317375      7.299746  
1 1 1 -7  -8  14 o 26.525  1.1453 7.0041  0.6049  6.6439  0.8108  7.4563  0.9084  25.761  1.5737 27.289  1.6645 -1.527853      2.290644  
1 1 1 -7  -8  15 o 49.359  2.0680 24.424  2.0384  25.301  2.9827  23.655  2.7923  50.186  2.9716 48.533  2.8767 1.652855       4.135937  
1 1 1 -7  -8  16 o 127.035 3.7928 163.949 9.6333  161.418 13.419  166.641 13.838  126.039 5.3233 128.031 5.4040 -1.991722      7.585588  
1 1 1 -7  -8  17 o 47.169  1.4150 22.278  1.3339  21.720  1.8438  22.890  1.9321  46.551  1.9804 47.786  2.0216 -1.234619      2.829974  
1 1 1 -7  -8  18 o 133.022 3.9905 180.484 10.601  174.991 14.533  186.732 15.499  130.908 5.5509 135.135 5.7346 -4.226440      7.981084  
1 1 1 -7  -8  19 f 40.889  1.2627 16.761  1.0318  16.965  1.4922  16.575  1.4284  41.125  1.8142 40.653  1.7568 0.4717102      2.525361  
1 1 1 -7  -8  20 o 21.130  1.1239 0.0000  0.0000  ?       ?       4.4714  0.4750  ?       ?      21.130  1.1239 ?              ?         
1 1 1 -7  -8  21 o 18.999  1.1155 3.6171  0.4238  3.6171  0.4238  ?       ?       18.999  1.1155 ?       ?      ?              ?         
1 1 1 -7  -8  22 o 20.638  0.7992 4.2619  0.3287  4.3818  0.4892  4.1633  0.4438  20.900  1.1703 20.377  1.0889 0.5235729      1.598499  
1 1 1 -7  -8  23 o 19.408  0.8131 3.7595  0.3147  3.4659  0.4263  4.1110  0.4664  18.580  1.1472 20.236  1.1524 -1.655130      1.626102  
1 1 1 -7  -8  24 o 9.6773  2.0362 1.0280  0.4917  -0.1521 0.8899  1.5466  0.5899  7.2863  3.1946 12.068  2.5256 -4.782128      4.072348  
1 1 1 -7  -8  25 o 13.460  2.1366 1.7443  0.5149  2.5511  0.9988  1.4522  0.6010  15.285  3.3584 11.635  2.6422 3.650194       4.273185  
1 1 1 -7  -8  27 o 11.695  0.8461 1.3865  0.1962  1.4088  0.2625  1.3582  0.2955  11.811  1.1111 11.579  1.2762 0.2321062      1.692121  
1 1 1 -7  -8  28 o 21.977  0.9063 4.8670  0.3967  4.4616  0.5322  5.3737  0.5950  20.959  1.2697 22.995  1.2937 -2.036095      1.812675  
1 1 1 -7  -8  29 o 16.533  1.3403 0.0000  0.0000  ?       ?       2.7979  0.4432  ?       ?      16.533  1.3403 ?              ?         
1 1 1 -7  -8  30 o 14.151  1.2001 2.0492  0.3397  2.0492  0.3397  ?       ?       14.151  1.2001 ?       ?      ?              ?         
1 1 1 -7  -8  31 o 11.114  1.3031 0.0000  0.0000  ?       ?       1.2872  0.2896  ?       ?      11.114  1.3031 ?              ?         
1 1 1 -7  -8  32 o 9.0303  1.5749 1.2077  0.2562  1.3480  0.2734  0.1968  0.7337  11.392  1.1998 6.6685  2.9124 4.723518       3.149794  
1 1 1 -7  -8  34 o 3.0944  1.4471 -0.1729 0.2217  -0.1729 0.2217  ?       ?       3.0944  1.4471 ?       ?      ?              ?         
1 1 1 -7  -8  35 o 7.5374  1.7968 0.0000  0.0000  ?       ?       0.6667  0.2674  ?       ?      7.5374  1.7968 ?              ?         
1 1 1 -7  -8  36 o 6.2079  2.0815 0.0356  0.7071  -1.4288 1.5168  0.4421  0.7992  5.8950  2.9563 6.5208  2.9309 -0.6258512     4.162955  
1 1 1 -7  -7  1  o 105.412 3.1040 111.358 6.5391  108.945 9.0415  114.004 9.4687  104.219 4.3377 106.604 4.4411 -2.384758      6.207973  
1 1 1 -7  -7  2  o 97.762  2.8746 95.802  5.6203  96.340  7.9907  95.275  7.9065  98.033  4.0755 97.491  4.0550 0.5423355      5.749158  
1 1 1 -7  -7  3  o 213.185 6.3221 458.964 26.927  447.091 37.077  472.217 39.171  210.304 8.8151 216.066 9.0647 -5.762024      12.64413  
1 1 1 -7  -7  4  o 138.209 4.0714 191.887 11.254  191.580 15.893  192.195 15.938  138.099 5.7541 138.320 5.7614 -0.2208710     8.142718  
1 1 1 -7  -7  5  o 136.976 4.0365 188.367 11.053  185.092 15.360  191.884 15.918  135.747 5.6576 138.204 5.7589 -2.457184      8.073013  
1 1 1 -7  -7  6  o 160.650 4.7495 259.556 15.250  254.095 21.121  265.504 22.043  158.897 6.6461 162.403 6.7866 -3.506088      9.498902  
1 1 1 -7  -7  7  o 107.367 3.1636 115.619 6.7927  114.470 9.5204  116.809 9.6946  106.826 4.4560 107.909 4.4920 -1.083313      6.327281  
1 1 1 -7  -7  8  o 266.706 11.572 744.328 61.726  742.242 87.052  746.438 87.536  266.347 16.342 267.065 16.389 -0.7178345     23.14392  
1 1 1 -7  -7  9  o 34.775  1.5278 11.280  1.0115  9.6169  1.2231  14.877  1.7991  30.999  1.9728 38.550  2.3335 -7.550974      3.055652  
1 1 1 -7  -7  10 o 106.179 3.1311 113.206 6.6478  114.557 9.5180  111.919 9.2889  106.795 4.4562 105.564 4.3997 1.230766       6.262190  
1 1 1 -7  -7  11 o 92.825  2.7366 86.475  5.0800  85.805  7.1294  87.166  7.2404  92.461  3.8554 93.189  3.8848 -0.7278900     5.473143  
1 1 1 -7  -7  12 o 150.476 4.4697 227.999 13.402  217.329 18.044  241.129 20.016  146.613 6.1535 154.339 6.4843 -7.726486      8.939383  
1 1 1 -7  -7  13 o 42.330  1.2729 17.933  1.0774  17.678  1.5048  18.201  1.5432  42.022  1.7905 42.638  1.8097 -0.6159096     2.545761  
1 1 1 -7  -7  14 o 52.779  1.5728 27.676  1.6498  25.945  2.1898  29.949  2.5089  50.890  2.1516 54.669  2.2946 -3.779243      3.145560  
1 1 1 -7  -7  15 o 89.474  2.6484 80.489  4.7350  78.463  6.5317  82.732  6.8740  88.296  3.6987 90.651  3.7914 -2.355103      5.296738  
1 1 1 -7  -7  16 o 101.554 4.3001 105.110 8.7306  106.818 12.554  103.510 12.150  102.336 6.1335 100.773 6.0285 1.563484       8.600169  
1 1 1 -7  -7  17 o 73.144  2.6631 53.804  3.6606  54.385  6.3938  53.521  4.4647  73.333  4.3594 72.955  3.0599 0.3777847      5.326120  
1 1 1 -7  -7  18 o 73.138  2.1718 53.772  3.1762  53.007  4.4371  54.575  4.5485  72.607  3.0556 73.669  3.0871 -1.061890      4.343585  
1 1 1 -7  -7  19 o 21.311  1.1774 0.0000  0.0000  ?       ?       4.5468  0.5018  ?       ?      21.311  1.1774 ?              ?         
1 1 1 -7  -7  20 o 65.415  1.9652 42.474  2.5420  38.978  3.3074  47.519  3.9732  62.200  2.6587 68.631  2.8946 -6.430855      3.930351  
1 1 1 -7  -7  22 o 41.054  1.2851 16.968  1.0550  16.539  1.4899  17.399  1.4940  40.530  1.8380 41.577  1.7967 -1.046600      2.570247  
1 1 1 -7  -7  23 o 32.719  1.4766 0.0000  0.0000  ?       ?       10.771  0.9662  ?       ?      32.719  1.4766 ?              ?         
1 1 1 -7  -7  24 o 41.202  1.2898 17.177  1.0619  17.331  1.5377  17.036  1.4683  41.370  1.8585 41.034  1.7891 0.3355217      2.579658  
1 1 1 -7  -7  25 f 21.779  1.7317 5.0837  0.7207  3.7217  1.0795  6.1792  0.9681  18.927  2.8518 24.631  1.9653 -5.704550      3.463357  
1 1 1 -7  -7  26 o 17.930  1.1617 2.7490  0.3266  2.4774  0.3562  4.1816  0.8181  15.675  1.1362 20.184  2.0265 -4.509399      2.323318  
1 1 1 -7  -7  27 o 26.837  0.9959 7.2011  0.5290  8.0860  0.8235  6.5795  0.6902  28.204  1.4598 25.470  1.3549 2.733873       1.991729  
1 1 1 -7  -7  28 o 19.509  1.1878 0.0000  0.0000  ?       ?       3.8572  0.4635  ?       ?      19.509  1.1878 ?              ?         
1 1 1 -7  -7  30 o 3.8527  1.1909 -0.1888 0.1825  -0.4092 0.2325  0.1649  0.2946  2.7080  1.3205 4.9973  1.9822 -2.289225      2.381731  
1 1 1 -7  -7  31 o 15.380  0.8516 2.4427  0.2618  2.5267  0.3782  2.3653  0.3628  15.632  1.2096 15.129  1.1989 0.5031338      1.703109  
1 1 1 -7  -7  32 o 5.4113  1.1836 0.2761  0.1892  0.5809  0.2331  -0.3125 0.3240  7.2246  1.6490 3.5981  1.6984 3.626451       2.367226  
1 1 1 -7  -7  33 o 7.2282  1.3485 0.5987  0.1943  0.5665  0.2488  0.6491  0.3112  7.0361  1.7684 7.4203  2.0364 -0.3842106     2.697059  
1 1 1 -7  -7  34 o 5.5881  1.3204 0.2772  0.1892  0.0516  0.2459  0.6048  0.2963  4.0526  1.7259 7.1236  1.9987 -3.070978      2.640748  
1 1 1 -7  -7  35 o 7.9862  1.2520 0.7541  0.2023  1.0090  0.2844  0.4928  0.2879  9.5887  1.4828 6.3836  2.0178 3.205045       2.504073  
1 1 1 -7  -7  36 o 3.2236  1.5460 0.0000  0.0000  ?       ?       -0.3068 0.2860  ?       ?      3.2236  1.5460 ?              ?         
1 1 1 -7  -6  1  o 155.823 4.5956 243.971 14.319  240.935 20.011  247.158 20.499  154.834 6.4619 156.812 6.5361 -1.977905      9.191145  
1 1 1 -7  -6  2  o 209.288 6.1996 441.396 25.929  431.320 35.819  452.489 37.583  206.803 8.6602 211.773 8.8735 -4.969498      12.39910  
1 1 1 -7  -6  3  o 202.751 5.9902 414.184 24.284  420.119 34.838  408.576 33.867  204.151 8.5324 201.350 8.4100 2.801270       11.98040  
1 1 1 -7  -6  4  o 89.145  2.6212 79.582  4.6731  79.093  6.5700  80.083  6.6483  88.868  3.6965 89.422  3.7174 -0.5535278     5.242433  
1 1 1 -7  -6  5  o 346.234 10.403 1227.13 72.019  1211.43 100.549 1243.67 103.204 344.014 14.614 348.453 14.809 -4.439545      20.80564  
1 1 1 -7  -6  6  o 59.758  1.7628 35.649  2.1029  34.401  2.8690  37.097  3.0912  58.632  2.4466 60.885  2.5386 -2.252151      3.525665  
1 1 1 -7  -6  7  o 85.190  2.5131 72.670  4.2811  73.440  6.1267  71.935  5.9844  85.631  3.5774 84.750  3.5306 0.8807373      5.026267  
1 1 1 -7  -6  8  o 122.095 3.5966 149.542 8.7804  147.600 12.260  151.587 12.581  121.285 5.0541 122.906 5.1183 -1.621841      7.193103  
1 1 1 -7  -6  9  o 143.536 4.2421 207.104 12.175  204.296 17.011  210.053 17.434  142.543 5.9670 144.530 6.0312 -1.986145      8.484162  
1 1 1 -7  -6  10 o 98.918  4.1356 98.124  8.1596  94.152  11.061  102.865 12.086  96.743  5.7167 101.092 5.9775 -4.349434      8.271140  
1 1 1 -7  -6  11 o 140.245 5.9094 199.678 16.575  200.083 23.494  199.276 23.389  140.384 8.3676 140.106 8.3468 0.2780914      11.81888  
1 1 1 -7  -6  12 o 134.297 3.9710 181.762 10.666  181.689 15.082  181.835 15.086  134.270 5.6162 134.324 5.6155 -0.5393982E-01 7.942004  
1 1 1 -7  -6  13 o 136.490 4.0505 187.645 11.034  180.898 15.030  195.534 16.250  133.862 5.6138 139.118 5.8405 -5.255844      8.100987  
1 1 1 -7  -6  14 o 71.620  2.1195 51.356  3.0313  49.641  4.1502  53.316  4.4381  70.345  2.9499 72.895  3.0441 -2.549995      4.238945  
1 1 1 -7  -6  15 o 60.813  1.8123 36.892  2.1954  35.083  2.9491  39.141  3.2879  59.154  2.4927 62.472  2.6315 -3.318317      3.624692  
1 1 1 -7  -6  16 o 109.287 3.2483 120.316 7.0828  115.496 9.6209  126.020 10.465  106.928 4.4988 111.645 4.6869 -4.717285      6.496623  
1 1 1 -7  -6  17 o 95.739  4.0475 93.345  7.7500  93.345  10.956  93.345  10.964  95.740  5.7218 95.739  5.7261 0.1304626E-02  8.094925  
1 1 1 -7  -6  18 o 58.541  2.1290 34.455  2.3566  34.442  4.0565  34.462  2.8953  58.481  3.4682 58.600  2.4704 -0.1185570     4.258089  
1 1 1 -7  -6  19 o 23.417  0.8908 5.4432  0.4149  5.9266  0.6282  5.0694  0.5525  24.330  1.2911 22.503  1.2276 1.826845       1.781517  
1 1 1 -7  -6  20 o 75.217  2.2436 57.051  3.3714  55.377  4.6382  58.926  4.9090  74.059  3.1315 76.376  3.2137 -2.316589      4.487112  
1 1 1 -7  -6  21 o 65.149  1.9550 42.863  2.5473  42.511  3.5853  43.223  3.6197  64.879  2.7631 65.419  2.7666 -0.5403748     3.910031  
1 1 1 -7  -6  22 o 41.671  1.2970 17.360  1.0745  18.479  1.6284  16.497  1.4301  42.843  1.9004 40.499  1.7655 2.343899       2.593943  
1 1 1 -7  -6  23 o 21.474  1.2037 0.0000  0.0000  ?       ?       4.6291  0.5170  ?       ?      21.474  1.2037 ?              ?         
1 1 1 -7  -6  24 o 11.997  1.0340 1.4388  0.2421  1.9189  0.3608  1.0458  0.3265  13.812  1.3061 10.181  1.6033 3.630512       2.067970  
1 1 1 -7  -6  25 o 10.500  1.1453 1.1840  0.2239  1.4596  0.3021  0.8480  0.3335  12.037  1.2548 8.9634  1.9164 3.073565       2.290631  
1 1 1 -7  -6  26 o 27.276  1.7032 7.6727  0.9131  5.9129  1.2449  9.7218  1.3433  23.821  2.6129 30.731  2.1855 -6.910099      3.406467  
1 1 1 -7  -6  27 o 12.675  0.9707 1.6383  0.2443  1.7318  0.3327  1.5288  0.3600  13.083  1.2714 12.268  1.4671 0.8144360      1.941309  
1 1 1 -7  -6  28 o 8.8128  1.2496 0.8940  0.2103  1.1766  0.2740  0.4892  0.3279  10.768  1.2721 6.8575  2.1512 3.910583       2.499203  
1 1 1 -7  -6  29 o 11.137  1.0094 1.2440  0.2217  1.1184  0.2861  1.4329  0.3509  10.459  1.3679 11.815  1.4848 -1.356585      2.018793  
1 1 1 -7  -6  30 o 13.671  1.0312 1.6519  0.2603  1.2000  0.3057  2.8415  0.4960  10.781  1.4179 16.560  1.4976 -5.779143      2.062349  
1 1 1 -7  -6  31 o 8.1474  1.3204 0.7619  0.2189  0.9835  0.2922  0.4788  0.3303  9.6782  1.5097 6.6166  2.1668 3.061655       2.640875  
1 1 1 -7  -6  32 o 9.6646  1.2295 1.0279  0.2273  0.9539  0.3004  1.1271  0.3478  9.2843  1.6794 10.045  1.7961 -0.7605524     2.458945  
1 1 1 -7  -6  33 o 5.4807  2.0734 0.0000  0.0000  ?       ?       0.2935  0.3116  ?       ?      5.4807  2.0734 ?              ?         
1 1 1 -7  -6  35 o 5.7216  1.4300 0.3799  0.2048  0.4197  0.2656  0.3216  0.3218  5.9473  1.9429 5.4958  2.0987 0.4514971      2.859998  
1 1 1 -7  -6  36 o 8.4144  1.2976 0.7702  0.2184  0.7702  0.2184  ?       ?       8.4144  1.2976 ?       ?      ?              ?         
1 1 1 -7  -5  1  o 154.243 4.5837 238.791 14.138  234.376 19.803  243.381 20.191  152.789 6.4806 155.697 6.4841 -2.907272      9.167397  
1 1 1 -7  -5  2  o 269.251 7.9828 732.697 42.969  746.258 61.862  720.054 59.730  271.632 11.387 266.871 11.191 4.760223       15.96561  
1 1 1 -7  -5  3  o 130.993 3.8527 171.848 10.086  167.877 13.931  176.220 14.620  129.409 5.3826 132.578 5.5138 -3.168564      7.705481  
1 1 1 -7  -5  4  o 172.904 5.1059 300.195 17.654  296.263 24.694  304.305 25.247  171.750 7.1891 174.059 7.2524 -2.308777      10.21175  
1 1 1 -7  -5  5  o 209.779 6.1983 442.492 25.981  431.784 35.821  454.379 37.740  207.123 8.6472 212.435 8.8826 -5.312149      12.39659  
1 1 1 -7  -5  6  o 108.594 3.1942 117.830 6.9228  113.521 9.4281  122.871 10.198  106.449 4.4285 110.738 4.6044 -4.288986      6.388423  
1 1 1 -7  -5  7  o 130.288 3.8452 170.071 10.010  174.379 14.544  166.193 13.799  131.849 5.5153 128.728 5.3596 3.120941       7.690498  
1 1 1 -7  -5  8  o 91.752  2.7069 84.255  4.9643  82.468  6.8775  86.199  7.1729  90.739  3.7898 92.766  3.8661 -2.027290      5.413798  
1 1 1 -7  -5  9  o 90.363  2.6720 81.744  4.8268  80.013  6.7011  83.609  6.9584  89.371  3.7490 91.355  3.8084 -1.983932      5.344059  
1 1 1 -7  -5  10 o 190.353 5.6373 364.629 21.410  350.397 29.093  381.445 31.623  186.350 7.8059 194.356 8.1353 -8.006027      11.27454  
1 1 1 -7  -5  11 o 149.237 4.4107 224.255 13.162  221.622 18.396  227.017 18.840  148.346 6.2004 150.128 6.2747 -1.782120      8.821346  
1 1 1 -7  -5  12 o 183.411 7.8095 345.586 28.647  345.143 40.468  346.030 40.557  183.295 11.039 183.526 11.049 -0.2309570     15.61893  
1 1 1 -7  -5  13 o 59.435  1.7680 35.292  2.0976  33.984  2.8617  36.810  3.0837  58.250  2.4563 60.620  2.5434 -2.370167      3.535922  
1 1 1 -7  -5  14 o 34.568  1.0853 11.923  0.7491  11.350  1.0238  12.584  1.0988  33.677  1.5200 35.459  1.5494 -1.782211      2.170524  
1 1 1 -7  -5  15 o 134.652 4.0046 182.985 10.758  175.898 14.609  191.379 15.900  131.848 5.5403 137.456 5.7838 -5.607681      8.009188  
1 1 1 -7  -5  16 o 47.117  1.4344 22.243  1.3516  22.013  1.9119  22.474  1.9111  46.872  2.0396 47.361  2.0176 -0.4893341     2.868846  
1 1 1 -7  -5  17 o 28.472  0.9617 8.1123  0.5475  7.9380  0.7677  8.2927  0.7811  28.160  1.3632 28.783  1.3569 -0.6222630     1.923401  
1 1 1 -7  -5  18 o 112.158 6.7653 129.247 15.176  129.247 15.176  ?       ?       112.158 6.7653 ?       ?      ?              ?         
1 1 1 -7  -5  19 o 104.653 3.8151 112.679 7.6535  107.464 12.618  115.715 9.6264  102.428 6.1595 106.879 4.5034 -4.451378      7.630226  
1 1 1 -7  -5  20 o 78.581  2.3487 62.335  3.6895  60.995  5.1195  63.783  5.3217  77.709  3.2940 79.452  3.3490 -1.743027      4.697479  
1 1 1 -7  -5  21 o 49.325  1.5089 24.334  1.4837  22.939  2.0019  26.035  2.2101  47.769  2.0953 50.881  2.1718 -3.111805      3.017796  
1 1 1 -7  -5  22 o 47.860  1.4743 22.989  1.4076  21.810  1.9093  24.393  2.0835  46.527  2.0518 49.193  2.1177 -2.666348      2.948638  
1 1 1 -7  -5  23 o 21.418  1.2499 0.0000  0.0000  ?       ?       4.6054  0.5354  ?       ?      21.418  1.2499 ?              ?         
1 1 1 -7  -5  24 o 31.670  1.0590 10.060  0.6677  10.540  1.0023  9.6764  0.8953  32.339  1.5496 31.001  1.4439 1.337502       2.118095  
1 1 1 -7  -5  25 o 22.004  0.9035 4.8613  0.3960  5.0546  0.5915  4.7043  0.5331  22.394  1.3208 21.615  1.2332 0.7790508      1.807010  
1 1 1 -7  -5  26 o 17.250  2.1914 4.2928  0.4997  1.7669  1.2408  4.7817  0.5459  12.732  4.1995 21.767  1.2539 -9.034708      4.382717  
1 1 1 -7  -5  27 o 8.1843  2.3084 0.4197  0.5889  -0.5163 1.1174  0.7796  0.6929  7.4542  3.3938 8.9145  3.1300 -1.460285      4.616825  
1 1 1 -7  -5  28 o 2.9030  1.4298 -0.6163 0.2942  -0.6163 0.2942  ?       ?       2.9030  1.4298 ?       ?      ?              ?         
1 1 1 -7  -5  29 o 3.5937  1.6702 -0.2407 0.2896  -0.2407 0.2896  ?       ?       3.5937  1.6702 ?       ?      ?              ?         
1 1 1 -7  -5  30 o 12.290  1.9617 2.5385  0.4240  -0.4379 1.3965  2.8406  0.4450  7.9622  3.6879 16.617  1.3390 -8.655008      3.923490  
1 1 1 -7  -5  31 o 5.5942  1.5258 0.2640  0.2333  0.2861  0.2837  0.2179  0.4101  5.4873  1.9953 5.7012  2.3089 -0.2139058     3.051568  
1 1 1 -7  -5  32 o 7.3663  1.3081 0.6519  0.2353  1.0284  0.3016  0.0661  0.3762  9.8102  1.5374 4.9224  2.1167 4.887726       2.616145  
1 1 1 -7  -5  34 o 8.2981  2.2043 0.0000  0.0000  ?       ?       0.8440  0.3721  ?       ?      8.2981  2.2043 ?              ?         
1 1 1 -7  -5  35 o 11.994  1.5825 0.0000  0.0000  ?       ?       1.6031  0.3796  ?       ?      11.994  1.5825 ?              ?         
1 1 1 -7  -4  1  o 116.313 4.8397 135.721 11.257  136.992 16.055  134.491 15.789  116.847 6.8701 115.779 6.8185 1.068649       9.679377  
1 1 1 -7  -4  2  o 148.760 4.3761 221.823 13.018  219.534 18.231  224.204 18.596  147.979 6.1599 149.541 6.2176 -1.562363      8.752260  
1 1 1 -7  -4  3  o 166.068 6.9082 0.0000  0.0000  ?       ?       276.646 22.945  ?       ?      166.068 6.9082 ?              ?         
1 1 1 -7  -4  4  o 104.701 3.0766 109.619 6.4361  106.794 8.8667  112.765 9.3572  103.279 4.2926 106.123 4.4086 -2.844017      6.153243  
1 1 1 -7  -4  5  o 103.378 3.0382 106.946 6.2792  105.080 8.7295  108.947 9.0387  102.445 4.2606 104.311 4.3326 -1.865944      6.076468  
1 1 1 -7  -4  6  o 244.682 7.2383 600.832 35.306  574.741 47.675  632.522 52.541  238.870 9.9792 250.495 10.487 -11.62531      14.47659  
1 1 1 -7  -4  7  o 166.920 4.9247 279.720 16.440  278.055 23.160  281.411 23.340  166.420 6.9584 167.420 6.9706 -1.000214      9.849343  
1 1 1 -7  -4  8  o 274.009 8.1392 760.205 44.602  765.676 63.499  754.877 62.662  274.971 11.546 273.046 11.475 1.924744       16.27842  
1 1 1 -7  -4  9  o 245.728 7.2924 610.730 35.832  603.711 50.107  618.076 51.262  244.299 10.255 247.157 10.370 -2.857468      14.58471  
1 1 1 -7  -4  10 o 61.119  1.8176 37.243  2.2156  35.568  3.0008  39.251  3.2851  59.615  2.5168 62.624  2.6229 -3.008820      3.635108  
1 1 1 -7  -4  11 o 124.435 3.6697 155.259 9.1223  150.916 12.545  160.131 13.288  122.598 5.1165 126.271 5.2619 -3.672531      7.339313  
1 1 1 -7  -4  12 o 64.685  1.9287 41.874  2.4938  42.772  3.5993  41.044  3.4585  65.351  2.7538 64.019  2.7012 1.331329       3.857432  
1 1 1 -7  -4  13 o 146.627 6.2007 218.878 18.179  215.896 25.365  222.027 26.067  145.618 8.7095 147.635 8.8282 -2.017242      12.40136  
1 1 1 -7  -4  14 o 98.027  2.9006 95.805  5.6513  90.126  7.5044  103.246 8.5895  94.714  3.9616 101.339 4.2380 -6.625648      5.801287  
1 1 1 -7  -4  15 o 24.539  0.9114 6.0290  0.4470  5.8925  0.6397  6.1593  0.6248  24.267  1.3180 24.811  1.2591 -0.5440311     1.822731  
1 1 1 -7  -4  16 o 73.312  2.1753 53.961  3.1891  54.491  4.5572  53.452  4.4644  73.663  3.0933 72.961  3.0594 0.7023773      4.350688  
1 1 1 -7  -4  17 f 37.890  1.1944 14.190  0.8952  15.616  1.3953  13.192  1.1671  39.485  1.7668 36.296  1.6078 3.189178       2.388868  
1 1 1 -7  -4  18 o 50.248  1.8758 25.406  1.7862  25.520  2.2020  25.188  3.0545  50.446  2.1825 50.049  3.0515 0.3965073      3.751635  
1 1 1 -7  -4  19 f 47.819  2.0333 22.711  1.9261  21.162  2.5236  24.873  2.9811  45.898  2.7491 49.740  2.9967 -3.841084      4.066678  
1 1 1 -7  -4  20 o 123.004 3.7056 154.514 9.0955  148.596 12.372  161.475 13.418  120.507 5.1333 125.501 5.3456 -4.993637      7.411253  
1 1 1 -7  -4  21 o 43.108  1.3499 18.645  1.1623  18.938  1.6933  18.385  1.5982  43.424  1.9498 42.793  1.8674 0.6310883      2.699805  
1 1 1 -7  -4  22 o 101.857 3.1037 107.097 6.3186  104.547 8.7455  109.881 9.1390  100.622 4.3457 103.092 4.4325 -2.469307      6.207427  
1 1 1 -7  -4  23 o 52.387  1.6031 27.783  1.6796  27.602  2.3787  27.964  2.3718  52.213  2.2778 52.560  2.2563 -0.3471832     3.206168  
1 1 1 -7  -4  24 f 64.083  1.9765 41.845  2.5241  39.338  3.3991  44.927  3.7688  61.984  2.7419 66.181  2.8473 -4.196522      3.952904  
1 1 1 -7  -4  25 o 14.078  1.3528 1.9980  0.3809  1.9980  0.3809  ?       ?       14.078  1.3528 ?       ?      ?              ?         
1 1 1 -7  -4  27 o 11.078  1.9303 1.3720  0.6489  -2.1920 1.2683  2.6358  0.7552  6.2293  3.0469 15.928  2.3708 -9.698289      3.860606  
1 1 1 -7  -4  28 o 14.160  1.1950 2.0298  0.3384  2.0298  0.3384  ?       ?       14.160  1.1950 ?       ?      ?              ?         
1 1 1 -7  -4  29 o 12.774  1.0672 1.6978  0.2661  1.7996  0.3476  1.5536  0.4136  13.284  1.3085 12.264  1.6863 1.019765       2.134392  
1 1 1 -7  -4  30 o 15.815  1.3803 0.0000  0.0000  ?       ?       2.5774  0.4366  ?       ?      15.815  1.3803 ?              ?         
1 1 1 -7  -4  31 o 9.1641  2.3841 0.0000  0.0000  ?       ?       0.9746  0.4411  ?       ?      9.1641  2.3841 ?              ?         
1 1 1 -7  -4  32 o 8.4112  1.3156 0.7615  0.2562  1.4982  0.3773  0.1312  0.3490  11.812  1.5973 5.0106  2.0910 6.801148       2.631261  
1 1 1 -7  -4  33 o 13.634  1.0778 2.1982  0.2517  2.9927  0.3375  1.2037  0.3777  17.021  0.9915 10.246  1.9141 6.775407       2.155682  
1 1 1 -7  -4  34 o 16.658  1.0127 2.8828  0.3374  2.8828  0.3374  ?       ?       16.658  1.0127 ?       ?      ?              ?         
1 1 1 -7  -4  35 o 3.0720  1.0710 -0.4977 0.1952  -0.5840 0.2323  -0.2902 0.3604  2.3611  1.1799 3.7830  1.7877 -1.421808      2.141980  
1 1 1 -7  -4  36 o 3.7875  1.1693 -0.0700 0.1938  0.1793  0.2306  -0.6692 0.3575  4.4613  1.7588 3.1138  1.5414 1.347471       2.338626  
1 1 1 -7  -3  1  o 94.452  2.7846 89.146  5.2541  86.414  7.2206  92.220  7.6596  92.918  3.8855 95.986  3.9900 -3.068298      5.569252  
1 1 1 -7  -3  2  o 29.394  1.2533 8.2537  0.7117  7.2554  0.8794  10.149  1.2118  26.934  1.6325 31.855  1.9021 -4.920916      2.506577  
1 1 1 -7  -3  3  o 88.680  3.6837 78.517  6.5173  75.467  8.8504  82.131  9.6330  86.807  5.0978 90.552  5.3190 -3.745651      7.367460  
1 1 1 -7  -3  4  o 180.262 5.3177 325.982 19.171  323.501 26.969  328.516 27.256  179.569 7.5095 180.954 7.5312 -1.384781      10.63536  
1 1 1 -7  -3  5  o 392.925 11.710 1568.35 92.002  1588.55 131.827 1549.16 128.459 395.349 16.672 390.500 16.448 4.848541       23.42001  
1 1 1 -7  -3  6  o 26.366  0.8653 6.9318  0.4552  6.6742  0.6185  7.2362  0.6724  25.833  1.1971 26.899  1.2499 -1.065580      1.730672  
1 1 1 -7  -3  7  o 90.604  2.6706 82.087  4.8353  84.110  7.0123  80.254  6.6765  91.666  3.8249 89.542  3.7281 2.123993       5.341240  
1 1 1 -7  -3  8  o 194.032 8.0895 0.0000  0.0000  ?       ?       378.447 31.393  ?       ?      194.032 8.0895 ?              ?         
1 1 1 -7  -3  9  o 229.984 6.8333 533.566 31.425  526.908 43.933  540.542 44.969  228.526 9.6122 231.442 9.7149 -2.915787      13.66652  
1 1 1 -7  -3  10 o 268.925 8.0109 733.434 43.069  721.248 59.887  746.489 61.985  266.646 11.230 271.203 11.428 -4.557007      16.02179  
1 1 1 -7  -3  11 o 123.571 3.6443 152.670 8.9796  146.173 12.145  160.504 13.337  120.693 5.0314 126.449 5.2735 -5.756729      7.288635  
1 1 1 -7  -3  12 o 198.950 5.9148 400.239 23.511  390.001 32.378  411.659 34.195  196.296 8.2472 201.604 8.4809 -5.307388      11.82964  
1 1 1 -7  -3  13 o 76.880  2.2806 59.054  3.4982  56.654  4.7525  61.892  5.1681  75.184  3.1606 78.575  3.2886 -3.391151      4.561163  
1 1 1 -7  -3  14 o 99.169  4.1663 99.274  8.2634  98.993  11.666  99.557  11.706  99.029  5.8903 99.310  5.8939 -0.2815094     8.332652  
1 1 1 -7  -3  15 o 36.894  1.6262 0.0000  0.0000  ?       ?       13.624  1.2000  ?       ?      36.894  1.6262 ?              ?         
1 1 1 -7  -3  16 o 71.188  2.1166 50.731  3.0067  52.816  4.4342  48.956  4.0908  72.533  3.0567 69.843  2.9286 2.690086       4.233191  
1 1 1 -7  -3  17 o 76.561  2.2764 58.923  3.4855  58.603  4.9118  59.247  4.9470  76.352  3.2166 76.769  3.2220 -0.4173737     4.552742  
1 1 1 -7  -3  18 o 109.037 4.5891 120.347 10.008  120.347 10.008  ?       ?       109.037 4.5891 ?       ?      ?              ?         
1 1 1 -7  -3  19 o 37.531  1.6557 13.765  1.2169  12.465  1.5434  15.902  1.9782  35.256  2.1888 39.805  2.4849 -4.548996      3.311427  
1 1 1 -7  -3  20 o 101.432 3.7580 104.676 7.1107  107.302 12.618  103.454 8.6076  101.933 6.1894 100.932 4.2641 1.000938       7.516088  
1 1 1 -7  -3  21 o 64.459  1.9384 41.887  2.4986  41.322  3.4994  42.474  3.5686  64.017  2.7332 64.900  2.7493 -0.8835983     3.876708  
1 1 1 -7  -3  22 o 20.005  1.3509 4.0144  0.5405  4.0144  0.5405  ?       ?       20.005  1.3509 ?       ?      ?              ?         
1 1 1 -7  -3  23 o 29.910  1.0674 8.9888  0.6382  8.5807  0.8920  9.4168  0.9134  29.213  1.5268 30.607  1.4922 -1.394039      2.134882  
1 1 1 -7  -3  24 o 11.495  1.6585 1.3327  0.3813  1.3327  0.3813  ?       ?       11.495  1.6585 ?       ?      ?              ?         
1 1 1 -7  -3  25 o 18.144  1.4179 3.3213  0.5145  3.3213  0.5145  ?       ?       18.144  1.4179 ?       ?      ?              ?         
1 1 1 -7  -3  26 o 11.670  1.3775 1.4664  0.3026  1.7901  0.4101  1.0792  0.4484  13.290  1.5428 10.050  2.2826 3.240492       2.755081  
1 1 1 -7  -3  27 o 13.930  2.5609 1.9960  0.6220  2.5680  1.3530  1.8427  0.7005  14.856  4.3050 13.005  2.7748 1.850653       5.121800  
1 1 1 -7  -3  28 o 16.478  1.0233 2.7183  0.3344  2.3757  0.4407  3.1832  0.5134  15.276  1.4425 17.681  1.4518 -2.404696      2.046564  
1 1 1 -7  -3  29 o 19.238  0.9986 3.7880  0.3841  3.7162  0.5445  3.8592  0.5420  19.051  1.4291 19.424  1.3952 -0.3738537     1.997246  
1 1 1 -7  -3  30 o 8.8384  1.3939 0.7845  0.2663  0.2765  0.3493  1.4893  0.4114  5.7552  2.1898 11.922  1.7254 -6.166352      2.787898  
1 1 1 -7  -3  31 o 15.933  1.0351 2.4996  0.2678  2.3914  0.2987  2.9432  0.6047  15.305  0.9759 16.560  1.8257 -1.255351      2.070153  
1 1 1 -7  -3  32 o 15.501  1.0864 2.5392  0.3344  2.9956  0.4979  2.1641  0.4514  16.792  1.4827 14.211  1.5883 2.581008       2.172793  
1 1 1 -7  -3  33 o 3.1021  1.5444 0.0000  0.0000  ?       ?       -0.8609 0.3801  ?       ?      3.1021  1.5444 ?              ?         
1 1 1 -7  -3  34 o 8.8998  1.3198 0.9507  0.2183  1.0327  0.2677  0.7881  0.3771  9.8209  1.3631 7.9787  2.2604 1.842163       2.639553  
1 1 1 -7  -3  35 o 10.353  1.1605 1.1719  0.2190  1.1102  0.2647  1.3057  0.3898  10.177  1.3004 10.529  1.9224 -0.3528376     2.320959  
1 1 1 -7  -3  36 o 14.744  1.5452 0.0000  0.0000  ?       ?       2.4498  0.4557  ?       ?      14.744  1.5452 ?              ?         
1 1 1 -7  -2  1  o 145.946 4.2925 213.071 12.512  206.553 17.158  220.475 18.286  143.572 5.9754 148.321 6.1642 -4.749878      8.584994  
1 1 1 -7  -2  2  o 178.055 5.2407 318.060 18.663  317.536 26.338  318.589 26.449  177.909 7.4021 178.202 7.4210 -0.2932892     10.48147  
1 1 1 -7  -2  3  o 205.228 6.0656 422.888 24.892  416.595 34.780  429.496 35.639  203.667 8.5385 206.788 8.6174 -3.121094      12.13115  
1 1 1 -7  -2  4  o 260.508 10.946 687.973 57.018  679.474 79.662  696.901 81.647  258.881 15.386 262.136 15.573 -3.254852      21.89186  
1 1 1 -7  -2  5  o 251.157 7.4205 634.074 37.241  618.873 51.378  650.903 54.058  248.010 10.358 254.305 10.629 -6.295609      14.84099  
1 1 1 -7  -2  6  o 354.218 10.532 1269.67 74.569  1242.03 103.316 1299.72 107.735 350.241 14.749 358.195 15.039 -7.953949      21.06420  
1 1 1 -7  -2  7  o 95.213  2.8006 90.701  5.3311  89.283  7.4203  92.214  7.6643  94.445  3.9284 95.981  3.9926 -1.536003      5.601145  
1 1 1 -7  -2  8  o 182.103 5.3647 332.938 19.538  334.201 27.727  331.692 27.537  182.445 7.5986 181.761 7.5750 0.6838684      10.72940  
1 1 1 -7  -2  9  o 273.110 8.1030 754.268 44.260  755.698 62.747  752.851 62.439  273.363 11.477 272.857 11.442 0.5060425      16.20600  
1 1 1 -7  -2  10 f 121.301 3.5830 147.500 8.6907  145.592 12.145  149.502 12.441  120.500 5.0396 122.103 5.0945 -1.603455      7.165975  
1 1 1 -7  -2  11 o 199.917 5.9166 403.037 23.649  396.825 32.941  409.645 33.972  198.341 8.3041 201.492 8.4302 -3.151840      11.83325  
1 1 1 -7  -2  12 o 80.381  2.3773 64.711  3.8210  63.824  5.3354  65.645  5.4747  79.817  3.3423 80.946  3.3817 -1.129120      4.754659  
1 1 1 -7  -2  13 o 248.776 7.4805 633.796 37.217  629.941 52.273  637.759 53.000  248.032 10.537 249.520 10.620 -1.488235      14.96103  
1 1 1 -7  -2  14 o 86.553  3.6397 75.367  6.2971  73.692  8.7294  77.185  9.0925  85.556  5.1016 87.550  5.1927 -1.993866      7.279460  
1 1 1 -7  -2  15 o 84.784  5.0386 0.0000  0.0000  ?       ?       72.514  8.5439  ?       ?      84.784  5.0386 ?              ?         
1 1 1 -7  -2  16 o 85.616  2.5393 73.573  4.3426  75.835  6.3344  71.568  5.9649  86.848  3.6468 84.384  3.5344 2.464737       5.078508  
1 1 1 -7  -2  17 o 155.996 4.6824 248.511 14.599  253.967 21.108  243.508 20.214  157.598 6.6967 154.394 6.5462 3.203445       9.364744  
1 1 1 -7  -2  18 o 42.349  1.6068 18.247  1.3234  19.227  1.7114  16.789  2.0872  43.800  1.9536 40.898  2.5516 2.902000       3.213662  
1 1 1 -7  -2  19 o 12.500  2.5925 0.0000  0.0000  ?       ?       1.6273  0.6264  ?       ?      12.500  2.5925 ?              ?         
1 1 1 -7  -2  20 o 48.572  2.0810 23.372  1.9940  21.541  2.5777  26.100  3.1465  46.261  2.7860 50.883  3.0919 -4.621574      4.161926  
1 1 1 -7  -2  21 o 77.209  2.3224 60.254  3.5833  58.641  4.9495  62.031  5.1946  76.134  3.2505 78.285  3.3178 -2.150833      4.644709  
1 1 1 -7  -2  22 o 62.731  1.9060 39.666  2.3846  37.675  3.2283  42.057  3.5377  61.020  2.6453 64.442  2.7449 -3.422115      3.812055  
1 1 1 -7  -2  23 o 34.710  1.1709 12.121  0.8125  11.596  1.1368  12.669  1.1616  33.940  1.6747 35.481  1.6369 -1.541271      2.341820  
1 1 1 -7  -2  24 o 31.653  1.1219 10.108  0.7091  9.9375  1.0273  10.262  0.9799  31.391  1.6363 31.916  1.5352 -0.5251675     2.243741  
1 1 1 -7  -2  25 o 40.125  1.2992 16.337  1.0415  16.462  1.5101  16.223  1.4385  40.260  1.8754 39.991  1.7985 0.2684746      2.598407  
1 1 1 -7  -2  26 o 30.551  1.1256 9.3621  0.6787  10.126  1.0646  8.8388  0.8810  31.562  1.6865 29.540  1.4912 2.021969       2.251241  
1 1 1 -7  -2  27 o 8.7294  2.5797 0.4033  0.6503  0.0618  1.4466  0.4898  0.7280  9.3878  4.0947 8.0709  3.1387 1.316899       5.159327  
1 1 1 -7  -2  28 o 7.0062  1.7231 0.4624  0.2902  0.4053  0.3700  0.5538  0.4678  6.5314  2.2879 7.4809  2.5772 -0.9495273     3.446229  
1 1 1 -7  -2  29 o 4.3630  2.0450 0.0000  0.0000  ?       ?       -0.4085 0.4500  ?       ?      4.3630  2.0450 ?              ?         
1 1 1 -7  -2  30 o 10.830  1.2264 1.3394  0.2201  1.4468  0.2589  1.0587  0.4185  11.915  1.0863 9.7451  2.1992 2.169982       2.452863  
1 1 1 -7  -2  31 o 6.2072  1.4330 -0.1631 0.1993  -0.3980 0.2163  1.1594  0.5132  2.5660  1.2558 9.8484  2.5761 -7.282388      2.865945  
1 1 1 -7  -2  32 f 7.7934  2.2931 0.7156  0.3810  0.7156  0.3810  ?       ?       7.7934  2.2931 ?       ?      ?              ?         
1 1 1 -7  -2  33 o 10.429  2.0875 0.0000  0.0000  ?       ?       1.2741  0.4200  ?       ?      10.429  2.0875 ?              ?         
1 1 1 -7  -2  34 o 4.7064  1.8088 0.1995  0.2403  0.1995  0.2403  ?       ?       4.7064  1.8088 ?       ?      ?              ?         
1 1 1 -7  -2  35 o 5.5541  1.4226 0.0917  0.2231  -0.2104 0.2684  0.7676  0.4014  3.3572  1.5746 7.7510  2.3698 -4.393749      2.845242  
1 1 1 -7  -2  36 o 4.3632  1.3238 0.0470  0.2263  0.2501  0.2756  -0.3725 0.3962  4.9529  1.9303 3.7734  1.8122 1.179488       2.647683  
1 1 1 -7  -1  1  o 146.981 4.3230 216.456 12.704  219.965 18.255  213.162 17.690  148.132 6.1617 145.829 6.0653 2.303070       8.646048  
1 1 1 -7  -1  2  o 330.791 9.8375 1106.79 65.015  1076.09 89.494  1141.10 94.609  325.996 13.726 335.585 14.096 -9.588806      19.67509  
1 1 1 -7  -1  3  o 114.098 3.3650 130.343 7.6773  128.469 10.735  132.306 10.984  113.259 4.7392 114.937 4.7782 -1.677490      6.729917  
1 1 1 -7  -1  4  o 86.190  2.5432 74.340  4.3835  74.906  6.2562  73.795  6.1436  86.512  3.6158 85.869  3.5773 0.6427078      5.086400  
1 1 1 -7  -1  5  o 153.354 6.3985 232.988 19.405  215.412 25.269  258.252 30.295  146.439 8.6277 160.269 9.4512 -13.82983      12.79696  
1 1 1 -7  -1  6  o 261.764 7.7313 689.761 40.467  682.390 56.563  697.490 57.920  260.343 10.863 263.185 11.004 -2.841644      15.46251  
1 1 1 -7  -1  7  o 205.813 6.0627 425.370 24.955  422.899 35.086  427.900 35.500  205.211 8.5488 206.415 8.5992 -1.204590      12.12548  
1 1 1 -7  -1  8  o 222.475 6.5768 497.644 29.260  493.561 41.012  501.876 41.759  221.552 9.2556 223.398 9.3462 -1.846542      13.15362  
1 1 1 -7  -1  9  o 66.485  1.9694 44.226  2.6185  44.543  3.7290  43.918  3.6777  66.720  2.7946 66.251  2.7756 0.4689484      3.938715  
1 1 1 -7  -1  10 o 323.354 9.6726 1063.45 62.474  1032.22 85.783  1098.72 91.165  318.397 13.471 328.310 13.884 -9.912537      19.34520  
1 1 1 -7  -1  11 o 100.848 2.9739 101.886 5.9967  100.470 8.3634  103.384 8.6029  100.129 4.1763 101.567 4.2351 -1.438652      5.947887  
1 1 1 -7  -1  12 o 325.232 9.8204 1088.35 63.816  1060.92 87.940  1118.86 92.750  321.039 13.696 329.424 14.078 -8.384857      19.64083  
1 1 1 -7  -1  13 o 96.352  2.8476 93.144  5.4871  93.815  7.8156  92.493  7.7054  96.693  4.0415 96.011  4.0128 0.6815262      5.695240  
1 1 1 -7  -1  14 o 134.921 4.9205 184.355 12.521  184.028 21.638  184.519 15.353  134.556 8.0405 135.285 5.6743 -0.7294769     9.841093  
1 1 1 -7  -1  15 o 44.189  1.9812 19.545  1.7443  19.952  2.5930  19.210  2.3574  44.603  2.9068 43.775  2.6927 0.8285828      3.962301  
1 1 1 -7  -1  16 o 42.416  1.3390 17.972  1.1322  18.547  1.6809  17.496  1.5317  43.033  1.9531 41.799  1.8322 1.233181       2.677962  
1 1 1 -7  -1  17 o 68.760  2.0622 47.482  2.8358  47.441  4.0283  47.522  3.9927  68.730  2.9306 68.791  2.9020 -0.6104279E-01 4.124320  
1 1 1 -7  -1  18 o 55.058  1.6714 30.385  1.8388  31.014  2.6671  29.815  2.5386  55.598  2.3986 54.518  2.3283 1.080307       3.342766  
1 1 1 -7  -1  19 o 89.618  2.6723 80.935  4.7879  79.390  6.6582  82.589  6.8898  88.738  3.7516 90.497  3.8067 -1.759331      5.344654  
1 1 1 -7  -1  20 o 62.425  2.6532 39.423  3.3112  38.927  4.6100  39.952  4.7592  62.026  3.7161 62.823  3.7878 -0.7967148     5.306323  
1 1 1 -7  -1  21 o 48.759  1.5242 23.723  1.4801  22.028  1.9850  25.845  2.2214  46.816  2.1200 50.701  2.1906 -3.884876      3.048456  
1 1 1 -7  -1  22 o 48.109  1.5257 23.218  1.4645  21.596  1.9906  25.132  2.1621  46.287  2.1503 49.930  2.1651 -3.642822      3.051482  
1 1 1 -7  -1  23 o 45.315  1.4296 20.741  1.2952  20.665  1.8524  20.813  1.8118  45.229  2.0478 45.401  1.9953 -0.1724243     2.859162  
1 1 1 -7  -1  24 o 8.1823  2.4039 0.6939  0.4191  0.6939  0.4191  ?       ?       8.1823  2.4039 ?       ?      ?              ?         
1 1 1 -7  -1  25 o 19.598  1.0018 3.8753  0.3920  3.8590  0.5386  3.8936  0.5717  19.559  1.3768 19.637  1.4555 -0.7762909E-01 2.003525  
1 1 1 -7  -1  26 o 24.844  1.0625 6.2293  0.5255  6.5338  0.7890  5.9865  0.7045  25.375  1.5547 24.313  1.4488 1.062878       2.125084  
1 1 1 -7  -1  27 o 6.5262  1.7472 0.3660  0.2454  0.4201  0.2597  -0.0833 0.7488  6.3545  1.8989 6.6978  2.9335 -0.3432832     3.494436  
1 1 1 -7  -1  28 o 21.213  0.9162 4.4432  0.3626  4.2307  0.4352  4.9256  0.6556  20.460  1.0635 21.965  1.4923 -1.504995      1.832473  
1 1 1 -7  -1  29 o 13.243  1.1997 2.0651  0.2599  2.3850  0.3128  1.3527  0.4668  15.344  1.0194 11.143  2.1721 4.200887       2.399466  
1 1 1 -7  -1  30 o 8.9384  1.3533 0.7532  0.2087  0.6274  0.2383  1.1668  0.4322  7.6279  1.6120 10.249  2.1743 -2.620965      2.706643  
1 1 1 -7  -1  31 f 15.238  1.1252 1.8755  0.2581  1.6184  0.2775  3.5265  0.7031  12.532  1.1070 17.943  1.9592 -5.411153      2.250357  
1 1 1 -7  -1  32 o 7.6388  2.3458 0.6858  0.3927  0.6858  0.3927  ?       ?       7.6388  2.3458 ?       ?      ?              ?         
1 1 1 -7  -1  33 o 10.398  1.3660 1.2492  0.2409  1.2692  0.2802  1.1924  0.4719  10.968  1.2775 9.8271  2.4149 1.140999       2.731970  
1 1 1 -7  -1  34 o 2.6136  1.3049 -0.6897 0.2810  -0.6897 0.2810  ?       ?       2.6136  1.3049 ?       ?      ?              ?         
1 1 1 -7  -1  35 f 11.013  1.3649 1.3139  0.3006  1.3139  0.3006  ?       ?       11.013  1.3649 ?       ?      ?              ?         
1 1 1 -7  0   1  o 139.264 4.1068 194.158 11.425  189.104 15.712  199.830 16.644  137.348 5.7196 141.179 5.8948 -3.831100      8.213538  
1 1 1 -7  0   2  o 422.593 12.708 1830.38 107.390 1810.83 150.239 1850.80 153.561 420.345 17.871 424.841 18.073 -4.496124      25.41643  
1 1 1 -7  0   3  o 216.684 6.4090 472.275 27.766  464.656 38.677  480.377 39.884  214.891 8.9992 218.477 9.1277 -3.585526      12.81801  
1 1 1 -7  0   4  o 130.460 3.8595 170.533 10.069  168.677 14.108  172.461 14.376  129.738 5.4369 131.183 5.4794 -1.444962      7.719054  
1 1 1 -7  0   5  o 547.865 24.487 3231.72 268.063 3152.11 369.750 3319.92 389.193 541.302 34.154 554.429 35.099 -13.12781      48.97331  
1 1 1 -7  0   6  o 549.032 24.393 3189.75 265.373 2967.36 348.128 3498.22 410.008 528.020 32.965 570.044 35.963 -42.02441      48.78568  
1 1 1 -7  0   7  o 226.597 6.6846 515.829 30.283  506.849 42.149  525.410 43.539  224.568 9.3846 228.626 9.5218 -4.057907      13.36918  
1 1 1 -7  0   8  o 298.396 8.8397 897.810 52.698  874.061 72.531  924.363 76.695  294.262 12.324 302.529 12.676 -8.267212      17.67936  
1 1 1 -7  0   9  o 70.741  2.0949 49.792  2.9508  47.251  3.9552  52.982  4.4314  68.718  2.8779 72.763  3.0451 -4.045326      4.189829  
1 1 1 -7  0   10 o 173.902 5.1272 303.849 17.827  299.394 24.835  308.585 25.605  172.594 7.1947 175.209 7.3069 -2.615219      10.25449  
1 1 1 -7  0   11 o 148.031 4.3768 220.126 12.957  221.312 18.442  218.969 18.210  148.423 6.2126 147.640 6.1669 0.7828979      8.753682  
1 1 1 -7  0   12 o 269.707 8.0671 742.078 43.515  744.392 61.721  739.793 61.358  270.118 11.425 269.297 11.392 0.8204956      16.13418  
1 1 1 -7  0   13 o 85.821  2.5392 73.802  4.3560  75.307  6.2863  72.412  6.0417  86.660  3.6270 84.983  3.5546 1.677299       5.078466  
1 1 1 -7  0   14 o 123.124 3.6506 152.311 8.9748  157.909 13.153  147.434 12.277  125.222 5.2517 121.026 5.0721 4.196060       7.301159  
1 1 1 -7  0   15 o 130.923 5.5565 174.947 14.542  178.299 20.976  171.845 20.178  132.102 7.9395 129.745 7.7759 2.356750       11.11309  
1 1 1 -7  0   16 f 72.555  2.1644 52.702  3.1340  54.909  4.6189  50.820  4.2662  73.953  3.1229 71.158  2.9977 2.795502       4.328824  
1 1 1 -7  0   17 o 158.848 4.7733 257.977 15.156  252.969 21.023  263.398 21.871  157.279 6.6833 160.417 6.8170 -3.137421      9.546609  
1 1 1 -7  0   18 o 126.362 3.7771 162.329 9.5456  162.582 13.527  162.077 13.472  126.457 5.3485 126.266 5.3348 0.1911469      7.554241  
1 1 1 -7  0   19 o 53.114  1.6287 28.278  1.7286  28.774  2.5054  27.828  2.3881  53.555  2.3391 52.672  2.2670 0.8831673      3.257357  
1 1 1 -7  0   20 o 80.557  3.4356 66.121  5.5260  64.131  7.5580  68.407  8.1001  79.289  4.7661 81.826  4.9496 -2.537369      6.871262  
1 1 1 -7  0   21 o 61.335  1.8797 37.630  2.2940  35.113  3.0612  40.855  3.4647  59.026  2.5931 63.645  2.7219 -4.618637      3.759378  
1 1 1 -7  0   22 o 78.974  2.3985 63.395  3.7779  60.451  5.1165  66.924  5.6018  76.998  3.3225 80.950  3.4600 -3.951393      4.796956  
1 1 1 -7  0   23 o 41.280  1.3630 17.148  1.1234  15.959  1.5420  18.492  1.6400  39.758  1.9392 42.802  1.9158 -3.043129      2.725952  
1 1 1 -7  0   24 o 46.823  2.0693 0.0000  0.0000  ?       ?       22.245  1.9378  ?       ?      46.823  2.0693 ?              ?         
1 1 1 -7  0   25 o 45.640  1.4126 21.225  1.2887  21.245  1.7924  21.204  1.8540  45.677  1.9620 45.603  2.0328 0.7412720E-01  2.825191  
1 1 1 -7  0   26 o 22.076  0.9459 5.0436  0.4058  5.5545  0.5330  4.3393  0.6258  23.472  1.1354 20.681  1.5131 2.791075       1.891719  
1 1 1 -7  0   27 o 29.639  1.4861 9.1197  0.8757  10.238  1.2392  8.0041  1.2376  31.522  1.9656 27.755  2.2295 3.767391       2.972292  
1 1 1 -7  0   28 o 20.724  0.9364 4.4042  0.3648  4.4784  0.4478  4.2579  0.6289  21.047  1.0638 20.401  1.5414 0.6458969      1.872840  
1 1 1 -7  0   29 o 3.7093  1.2693 -0.4498 0.1995  -0.5211 0.2214  -0.1415 0.4605  2.4186  1.2006 5.0001  2.2367 -2.581425      2.538523  
1 1 1 -7  0   30 o 3.2279  1.6273 0.0000  0.0000  ?       ?       -1.4418 0.4824  ?       ?      3.2279  1.6273 ?              ?         
1 1 1 -7  0   31 o 10.514  1.4054 1.1614  0.2955  1.1614  0.2955  ?       ?       10.514  1.4054 ?       ?      ?              ?         
1 1 1 -7  0   32 o 17.039  1.1828 3.0541  0.3981  3.7378  0.6207  2.5760  0.5190  18.625  1.6662 15.453  1.6793 3.172036       2.365598  
1 1 1 -7  0   33 o 5.1567  1.9046 0.2646  0.2595  0.2646  0.2595  ?       ?       5.1567  1.9046 ?       ?      ?              ?         
1 1 1 -7  0   34 o 9.1572  1.5005 1.0768  0.2537  1.1638  0.2966  0.8399  0.4897  10.366  1.4305 7.9481  2.6381 2.418123       3.001014  
1 1 1 -7  0   35 o 11.151  1.4005 1.3711  0.3123  1.3711  0.3123  ?       ?       11.151  1.4005 ?       ?      ?              ?         
1 1 1 -7  1   1  o 127.776 3.7584 163.533 9.5988  160.283 13.300  167.066 13.867  126.455 5.2588 129.096 5.3709 -2.641479      7.516729  
1 1 1 -7  1   3  o 195.483 5.7706 384.055 22.549  377.086 31.286  391.588 32.529  193.650 8.0781 197.316 8.2428 -3.666077      11.54120  
1 1 1 -7  1   4  o 120.996 3.5605 146.686 8.6160  146.304 12.150  147.072 12.220  120.839 5.0275 121.155 5.0430 -0.3158722     7.120928  
1 1 1 -7  1   5  o 438.247 19.089 1997.50 166.120 1873.35 219.768 2162.99 253.734 423.277 25.960 453.217 27.993 -29.94019      38.17748  
1 1 1 -7  1   6  o 459.274 19.970 2199.68 182.715 2094.41 245.666 2330.00 273.339 447.626 27.441 470.922 29.022 -23.29660      39.94077  
1 1 1 -7  1   7  o 587.974 17.874 3583.25 210.186 3600.97 298.819 3565.89 295.702 589.353 25.351 586.595 25.205 2.757874       35.74894  
1 1 1 -7  1   8  o 183.051 5.3943 336.066 19.739  342.673 28.467  329.948 27.393  184.776 7.7032 181.326 7.5535 3.450500       10.78867  
1 1 1 -7  1   9  o 35.432  1.1520 12.555  0.8161  12.630  1.1695  12.484  1.1395  35.535  1.6455 35.329  1.6127 0.2061539      2.303968  
1 1 1 -7  1   10 o 207.891 6.1469 434.430 25.513  451.396 37.438  419.720 34.861  211.645 8.8446 204.137 8.5387 7.507690       12.29373  
1 1 1 -7  1   11 o 116.002 3.4481 134.574 7.9794  140.045 11.794  129.956 10.836  118.162 4.9908 113.842 4.7591 4.320206       6.896100  
1 1 1 -7  1   12 o 174.628 5.1690 306.391 17.999  321.926 26.729  293.502 24.346  178.628 7.4819 170.628 7.1343 7.999695       10.33809  
1 1 1 -7  1   13 o 54.364  1.6468 29.180  1.7711  32.300  2.7601  26.997  2.3092  56.797  2.4298 51.931  2.2234 4.865791       3.293557  
1 1 1 -7  1   14 o 114.521 4.2380 127.221 8.6754  144.011 16.983  121.292 10.091  119.213 7.1229 109.829 4.5942 9.384125       8.475976  
1 1 1 -7  1   15 o 82.600  3.4970 68.738  5.7705  70.424  8.3986  67.229  7.9420  83.547  5.0263 81.653  4.8633 1.894012       6.993937  
1 1 1 -7  1   16 f 180.714 5.4388 334.578 19.649  340.423 28.296  329.136 27.305  182.194 7.7653 179.233 7.6173 2.961655       10.87763  
1 1 1 -7  1   17 o 106.332 3.1642 113.795 6.7082  119.654 9.9705  108.949 9.0673  108.797 4.5821 103.868 4.3649 4.929138       6.328348  
1 1 1 -7  1   18 o 70.858  2.1294 50.155  3.0014  53.495  4.5357  47.554  4.0031  72.930  3.1096 68.786  2.9098 4.144188       4.258741  
1 1 1 -7  1   19 o 33.214  2.3331 0.0000  0.0000  ?       ?       11.069  1.5498  ?       ?      33.214  2.3331 ?              ?         
1 1 1 -7  1   20 o 34.738  1.6542 12.096  1.1416  11.860  1.5224  12.400  1.7257  34.360  2.2154 35.115  2.4572 -0.7559204     3.308446  
1 1 1 -7  1   21 o 41.474  1.3873 17.227  1.1487  15.940  1.5772  18.680  1.6764  39.828  1.9800 43.120  1.9439 -3.291496      2.774699  
1 1 1 -7  1   22 o 42.222  1.3188 17.949  1.1132  18.365  1.5663  17.524  1.5825  42.721  1.8331 41.722  1.8965 0.9995422      2.637577  
1 1 1 -7  1   23 o 60.233  1.8282 36.870  2.1983  35.884  3.0036  38.008  3.2261  59.391  2.5287 61.076  2.6411 -1.684498      3.656431  
1 1 1 -7  1   24 o 45.637  1.4146 21.107  1.2884  20.777  1.7597  21.488  1.8916  45.272  1.9434 46.002  2.0560 -0.7302246     2.829147  
1 1 1 -7  1   25 o 34.082  1.1086 11.562  0.7415  10.826  0.9484  12.719  1.1893  32.739  1.4485 35.425  1.6787 -2.686520      2.217208  
1 1 1 -7  1   26 o 16.962  1.0269 2.8969  0.3484  2.8969  0.3484  ?       ?       16.962  1.0269 ?       ?      ?              ?         
1 1 1 -7  1   27 o 6.5968  1.6506 0.4412  0.2591  0.5705  0.2762  -0.5077 0.7481  7.3122  1.8786 5.8814  2.7146 1.430788       3.301220  
1 1 1 -7  1   28 o 10.426  1.1462 1.1011  0.2390  1.1011  0.2390  ?       ?       10.426  1.1462 ?       ?      ?              ?         
1 1 1 -7  1   29 o 12.185  1.1674 1.3905  0.2368  1.2797  0.2647  1.8350  0.5304  11.201  1.1816 13.169  2.0137 -1.968307      2.334773  
1 1 1 -7  1   30 o 11.449  1.2038 1.3428  0.2756  1.3428  0.2756  ?       ?       11.449  1.2038 ?       ?      ?              ?         
1 1 1 -7  1   31 o 13.692  1.6665 2.2535  0.4191  2.4897  0.5324  1.8685  0.6797  15.158  1.7562 12.227  2.8328 2.930558       3.333001  
1 1 1 -7  1   32 o 3.4441  1.7135 0.0000  0.0000  ?       ?       -1.0170 0.4641  ?       ?      3.4441  1.7135 ?              ?         
1 1 1 -7  1   34 o 4.8147  1.4576 0.1323  0.2391  0.1815  0.2830  0.0097  0.4467  4.7396  1.9186 4.8898  2.1948 -0.1501589     2.915126  
1 1 1 -7  1   35 o 10.877  1.4031 1.5126  0.2616  1.6224  0.3114  1.2488  0.4826  12.224  1.2735 9.5289  2.5006 2.695447       2.806200  
1 1 1 -7  2   3  f 177.557 5.2671 316.627 18.695  321.659 26.956  311.964 25.949  178.906 7.5336 176.208 7.3631 2.697495       10.53425  
1 1 1 -7  2   4  o 272.969 8.1198 751.396 44.269  777.304 64.678  728.561 60.720  277.345 11.660 268.593 11.303 8.752258       16.23965  
1 1 1 -7  2   5  f 84.258  3.5601 59.930  5.2330  50.077  5.9073  95.846  11.279  70.724  4.1763 97.792  5.7668 -27.06809      7.120186  
1 1 1 -7  2   6  o 185.873 7.7798 336.740 28.183  301.576 35.386  397.745 46.608  173.122 10.220 198.624 11.733 -25.50122      15.55963  
1 1 1 -7  2   7  o 154.771 4.5539 239.514 14.069  249.249 20.691  231.145 19.186  157.682 6.5611 151.861 6.3169 5.820999       9.107773  
1 1 1 -7  2   8  o 173.985 5.1352 302.881 17.830  315.963 26.278  291.720 24.273  177.445 7.4045 170.525 7.1173 6.920944       10.27047  
1 1 1 -7  2   9  o 105.377 3.1099 111.035 6.5461  114.638 9.5498  107.842 8.9908  106.985 4.4631 103.770 4.3321 3.215118       6.219861  
1 1 1 -7  2   10 o 200.335 5.9236 403.204 23.685  419.842 34.873  388.959 32.269  204.133 8.5417 196.538 8.2093 7.595139       11.84711  
1 1 1 -7  2   11 o 129.563 3.8367 168.069 9.9210  174.717 14.610  162.381 13.515  131.924 5.5373 127.202 5.3123 4.722595       7.673495  
1 1 1 -7  2   12 o 205.782 6.1131 427.583 25.102  446.922 37.038  411.152 34.139  210.021 8.8177 201.543 8.4694 8.478119       12.22625  
1 1 1 -7  2   13 o 115.500 3.4231 133.970 7.9002  137.206 11.466  131.044 10.901  116.819 4.9076 114.182 4.7734 2.636909       6.846155  
1 1 1 -7  2   14 o 72.169  3.0616 52.352  4.4187  51.610  6.2139  53.111  6.2849  71.652  4.3362 72.687  4.3232 -1.035347      6.123111  
1 1 1 -7  2   15 o 116.203 4.2140 138.288 9.4102  142.560 11.883  131.103 15.410  118.857 4.9990 113.549 6.7855 5.308525       8.428055  
1 1 1 -7  2   16 o 186.976 5.6556 359.065 21.123  369.839 30.810  349.510 29.014  189.533 8.1279 184.418 7.8664 5.114990       11.31119  
1 1 1 -7  2   17 o 31.445  1.3839 9.8388  0.8288  9.6853  1.0222  10.133  1.4159  31.099  1.6435 31.791  2.2269 -0.6919518     2.767706  
1 1 1 -7  2   18 o 99.147  2.9573 99.162  5.8560  102.378 8.5578  96.330  8.0305  100.638 4.2518 97.655  4.1117 2.983688       5.914672  
1 1 1 -7  2   19 o 144.710 6.3419 220.863 18.346  216.864 25.470  225.174 26.446  143.425 8.8793 145.995 9.0573 -2.570068      12.68373  
1 1 1 -7  2   20 o 73.990  2.2112 55.232  3.2697  54.217  4.5219  56.345  4.7335  73.288  3.0851 74.693  3.1687 -1.405304      4.422454  
1 1 1 -7  2   21 o 75.629  2.2710 58.018  3.4350  58.469  4.8723  57.572  4.8434  75.922  3.2087 75.335  3.2145 0.5866776      4.541944  
1 1 1 -7  2   22 o 68.524  2.0717 47.765  2.8389  47.645  3.9820  47.889  4.0483  68.445  2.9089 68.604  2.9505 -0.1589813     4.143369  
1 1 1 -7  2   23 o 39.157  1.2465 15.270  0.9620  14.370  1.2436  16.610  1.5181  37.762  1.6467 40.552  1.8718 -2.790344      2.493040  
1 1 1 -7  2   24 o 34.372  1.1362 11.859  0.7712  11.479  1.0065  12.399  1.2003  33.733  1.4918 35.012  1.7142 -1.278095      2.272452  
1 1 1 -7  2   25 o 44.095  1.3813 19.722  1.2114  19.008  1.6184  20.633  1.8270  43.224  1.8721 44.966  2.0315 -1.741905      2.762564  
1 1 1 -7  2   26 o 24.446  1.1274 6.0123  0.5477  6.6576  0.8342  5.5233  0.7261  25.578  1.6307 23.315  1.5573 2.262821       2.254847  
1 1 1 -7  2   27 o 22.033  1.5431 5.9107  0.5602  7.3148  0.6877  3.1416  0.9657  26.872  1.2796 17.194  2.8083 9.677650       3.086103  
1 1 1 -7  2   28 f 4.2556  1.3346 -0.1046 0.2305  0.1186  0.2525  -1.2198 0.5645  4.5809  1.8295 3.9304  1.9435 0.6505179      2.669100  
1 1 1 -7  2   29 f 14.607  1.9208 0.0000  0.0000  ?       ?       2.2558  0.5612  ?       ?      14.607  1.9208 ?              ?         
1 1 1 -7  2   30 o 16.591  1.2047 2.8917  0.3143  2.8839  0.3504  2.9238  0.7114  16.808  1.0423 16.374  2.1724 0.4335728      2.409451  
1 1 1 -7  2   31 o 9.4204  2.0435 1.0699  0.4019  0.8842  0.4891  1.4562  0.7055  8.4407  2.6230 10.400  3.1343 -1.959356      4.086995  
1 1 1 -7  2   33 o 4.8076  1.3701 0.1037  0.2407  0.3696  0.2779  -0.6960 0.4818  5.7480  1.9856 3.8671  1.8884 1.880956       2.740152  
1 1 1 -7  2   34 o 11.657  1.4285 2.0765  0.3069  2.9524  0.3846  0.5425  0.5090  16.679  1.1531 6.6350  2.6139 10.04402       2.856947  
1 1 1 -7  2   35 o 12.863  2.1133 0.0000  0.0000  ?       ?       2.0407  0.5437  ?       ?      12.863  2.1133 ?              ?         
1 1 1 -7  3   1  o 213.202 6.3060 457.747 26.889  458.442 38.077  457.056 37.977  213.363 8.9231 213.042 8.9130 0.3210907      12.61201  
1 1 1 -7  3   2  o 157.572 4.6544 249.193 14.666  252.026 20.954  246.471 20.534  158.448 6.6124 156.697 6.5522 1.750427       9.308875  
1 1 1 -7  3   3  o 205.817 6.0746 426.156 25.004  428.106 35.552  424.247 35.173  206.279 8.6174 205.355 8.5640 0.9239197      12.14913  
1 1 1 -7  3   4  o 74.895  2.2203 56.132  3.3256  56.222  4.7285  56.044  4.6781  74.955  3.1542 74.836  3.1255 0.1186752      4.440522  
1 1 1 -7  3   5  o 35.800  1.5973 12.583  1.1272  11.513  1.4530  14.199  1.7862  33.926  2.1415 37.675  2.3705 -3.749779      3.194591  
1 1 1 -7  3   6  o 95.863  2.8446 91.972  5.4531  92.607  7.7915  91.362  7.6346  96.187  4.0502 95.539  3.9955 0.6475067      5.689293  
1 1 1 -7  3   8  o 226.235 6.6885 514.503 30.243  525.728 43.743  504.224 41.859  228.581 9.5684 223.889 9.3482 4.692291       13.37697  
1 1 1 -7  3   9  o 239.636 7.1202 578.051 34.064  599.435 49.996  559.523 46.538  243.724 10.257 235.547 9.8787 8.176712       14.24041  
1 1 1 -7  3   10 o 141.380 4.1697 200.480 11.782  205.063 17.042  196.284 16.308  142.920 5.9621 139.839 5.8310 3.080536       8.339472  
1 1 1 -7  3   11 f 118.072 3.4854 139.759 8.2251  142.956 11.897  136.831 11.384  119.361 4.9837 116.784 4.8739 2.576622       6.970831  
1 1 1 -7  3   12 o 330.783 10.079 1133.49 66.562  1175.75 97.659  1096.82 90.963  336.301 14.520 325.265 13.983 11.03586       20.15787  
1 1 1 -7  3   13 o 88.249  2.6249 78.135  4.6328  77.821  6.5503  78.449  6.5532  88.071  3.7188 88.427  3.7054 -0.3559418     5.249705  
1 1 1 -7  3   14 o 186.934 11.424 0.0000  0.0000  ?       ?       363.618 42.711  ?       ?      186.934 11.424 ?              ?         
1 1 1 -7  3   15 o 215.627 6.5480 479.152 28.190  463.730 38.541  496.896 41.341  212.029 9.0885 219.225 9.4289 -7.195984      13.09605  
1 1 1 -7  3   16 o 91.646  2.7224 83.699  4.9499  91.399  7.6040  78.036  6.5207  95.241  3.9920 88.050  3.7028 7.190704       5.444889  
1 1 1 -7  3   18 o 156.260 4.7126 250.370 14.722  246.348 20.475  254.676 21.183  154.996 6.6050 157.524 6.7237 -2.527328      9.425128  
1 1 1 -7  3   19 o 23.584  1.9372 5.4969  0.8082  9.3748  1.2723  2.8738  1.0464  30.566  2.0812 16.602  3.2679 13.96426       3.874325  
1 1 1 -7  3   20 o 93.724  2.8130 88.884  5.2538  94.309  7.8450  84.473  7.0745  96.266  4.0746 91.182  3.8793 5.083740       5.626012  
1 1 1 -7  3   21 o 62.895  1.9021 40.024  2.3924  40.290  3.3697  39.753  3.3973  63.111  2.6696 62.678  2.7102 0.4331818      3.804173  
1 1 1 -7  3   22 o 94.875  2.9052 93.103  5.4948  89.190  7.4220  97.848  8.1740  92.769  4.0002 96.981  4.2142 -4.212082      5.810487  
1 1 1 -7  3   23 o 44.251  1.3884 19.771  1.2245  19.315  1.6561  20.321  1.8188  43.707  1.8945 44.795  2.0302 -1.087074      2.776830  
1 1 1 -7  3   24 o 17.593  1.0986 3.2585  0.3434  3.4349  0.4084  2.8330  0.6344  18.485  1.1048 16.701  1.8992 1.783451       2.197179  
1 1 1 -7  3   25 o 16.172  1.0545 2.0614  0.2771  1.7164  0.3035  3.7873  0.6789  13.051  1.1628 19.292  1.7595 -6.240972      2.108978  
1 1 1 -7  3   26 o 17.097  1.4617 2.9070  0.4024  2.8375  0.4490  3.1908  0.9068  16.740  1.3411 17.455  2.5976 -0.7155018     2.923336  
1 1 1 -7  3   27 o 4.4164  1.4710 -0.3131 0.2150  -0.3596 0.2314  -0.0209 0.5804  2.8166  1.3605 6.0161  2.6086 -3.199486      2.942009  
1 1 1 -7  3   28 o 13.287  1.1960 1.4180  0.2638  1.1471  0.2909  2.6727  0.6260  10.591  1.3734 15.984  1.9584 -5.393019      2.391955  
1 1 1 -7  3   29 o 4.1796  1.4083 -0.3484 0.2458  -0.3699 0.2742  -0.2609 0.5543  3.1492  1.5112 5.2101  2.3770 -2.060846      2.816689  
1 1 1 -7  3   30 o 9.3026  1.7971 1.0634  0.4343  1.7967  0.5614  -0.0295 0.6854  12.488  2.3345 6.1173  2.7328 6.370703       3.594160  
1 1 1 -7  3   31 o 13.651  1.1567 1.7057  0.2659  1.4863  0.2966  2.6024  0.5996  11.944  1.2417 15.358  1.9519 -3.414198      2.313423  
1 1 1 -7  3   32 o 7.1795  1.9417 0.6009  0.2855  0.6009  0.2855  ?       ?       7.1795  1.9417 ?       ?      ?              ?         
1 1 1 -7  3   33 f 11.515  1.4156 1.4280  0.3260  1.4280  0.3260  ?       ?       11.515  1.4156 ?       ?      ?              ?         
1 1 1 -7  3   34 o 8.0760  1.8521 0.7686  0.2929  0.7686  0.2929  ?       ?       8.0760  1.8521 ?       ?      ?              ?         
1 1 1 -7  4   1  f 55.874  1.6652 30.129  1.8109  36.015  3.0102  26.792  2.2671  59.997  2.5087 51.751  2.1904 8.246399       3.330336  
1 1 1 -7  4   2  o 234.067 6.9270 550.833 32.374  533.044 44.277  571.269 47.456  230.046 9.6235 238.089 9.9661 -8.043427      13.85405  
1 1 1 -7  4   3  o 127.289 3.7471 162.323 9.5378  160.556 13.345  164.168 13.637  126.583 5.2712 127.996 5.3270 -1.413193      7.494180  
1 1 1 -7  4   4  o 31.122  1.4845 9.6720  0.9227  10.416  1.3328  8.9876  1.2788  32.269  2.0652 29.975  2.1330 2.293859       2.968977  
1 1 1 -7  4   5  o 625.961 28.419 4288.18 355.419 4177.53 489.557 4411.50 516.827 618.242 39.593 633.681 40.780 -15.43884      56.83807  
1 1 1 -7  4   6  o 161.671 4.7617 262.030 15.395  260.335 21.609  263.776 21.939  161.142 6.7050 162.200 6.7630 -1.057892      9.523355  
1 1 1 -7  4   7  o 78.903  3.3564 0.0000  0.0000  ?       ?       62.300  5.2967  ?       ?      78.903  3.3564 ?              ?         
1 1 1 -7  4   8  o 266.988 7.9222 716.758 42.165  686.284 56.945  753.747 62.737  260.795 10.918 273.182 11.483 -12.38785      15.84430  
1 1 1 -7  4   9  o 53.627  1.6218 28.563  1.7310  30.880  2.6095  26.742  2.3131  55.555  2.3486 51.700  2.2371 3.855099       3.243525  
1 1 1 -7  4   10 o 154.542 4.5610 239.476 14.072  248.930 20.657  231.290 19.223  157.368 6.5633 151.716 6.3353 5.651642       9.122073  
1 1 1 -7  4   11 o 208.161 6.1779 434.953 25.556  468.879 38.872  409.126 33.916  215.169 9.0329 201.154 8.4304 14.01404       12.35576  
1 1 1 -7  4   12 o 132.380 3.9283 173.935 10.285  192.483 16.047  161.004 13.399  138.247 5.8039 126.513 5.2953 11.73415       7.856555  
1 1 1 -7  4   13 o 234.196 10.241 572.795 47.616  621.225 72.804  536.593 62.945  242.312 15.023 226.080 13.921 16.23169       20.48126  
1 1 1 -7  4   14 o 146.804 8.8535 0.0000  0.0000  ?       ?       221.382 25.995  ?       ?      146.804 8.8535 ?              ?         
1 1 1 -7  4   15 o 101.955 3.0291 104.102 6.1484  111.171 9.2449  98.496  8.2332  105.018 4.4016 98.892  4.1627 6.126625       6.058228  
1 1 1 -7  4   16 o 102.824 3.0570 106.296 6.2672  112.150 9.3169  101.457 8.4698  105.377 4.4207 100.271 4.2235 5.106049       6.113961  
1 1 1 -7  4   17 o 50.632  1.9467 25.111  1.7651  24.352  2.0622  27.189  3.4135  49.285  2.0922 51.979  3.2836 -2.693985      3.893463  
1 1 1 -7  4   18 o 10.184  2.3617 0.6254  0.5337  0.2036  0.6192  1.8451  1.0529  7.0166  2.8390 13.351  3.7749 -6.334214      4.723336  
1 1 1 -7  4   19 o 112.045 3.3629 128.014 7.5328  130.589 10.847  125.616 10.469  113.115 4.7946 110.976 4.7169 2.138672       6.725874  
1 1 1 -7  4   20 o 60.805  1.8379 36.681  2.2051  33.923  2.8533  40.772  3.4748  58.037  2.4582 63.574  2.7329 -5.537266      3.675797  
1 1 1 -7  4   21 o 51.285  1.5794 26.520  1.6176  26.243  2.2229  26.833  2.3584  51.011  2.1788 51.559  2.2871 -0.5476913     3.158856  
1 1 1 -7  4   22 o 81.599  2.4930 68.715  4.0679  69.762  5.8176  67.713  5.6903  82.197  3.5388 81.000  3.5125 1.197121       4.986080  
1 1 1 -7  4   23 o 37.412  1.2249 14.154  0.9155  14.886  1.2929  13.419  1.2966  38.393  1.6838 36.431  1.7795 1.961964       2.449870  
1 1 1 -7  4   24 o 29.986  1.0891 9.0386  0.6480  10.768  0.9541  7.5581  0.8827  32.649  1.4612 27.323  1.6154 5.326332       2.178184  
1 1 1 -7  4   25 o 25.374  1.2091 6.3720  0.6040  7.6959  0.9633  5.5145  0.7753  27.471  1.7533 23.276  1.6654 4.194954       2.418176  
1 1 1 -7  4   26 o 23.476  1.3295 5.5762  0.4944  5.5190  0.5504  5.8153  1.1247  23.364  1.1779 23.588  2.3840 -0.2238369     2.659081  
1 1 1 -7  4   27 o 21.098  1.7750 0.0000  0.0000  ?       ?       4.5876  0.7490  ?       ?      21.098  1.7750 ?              ?         
1 1 1 -7  4   28 o 7.1796  2.8227 0.0000  0.0000  ?       ?       0.4092  0.5925  ?       ?      7.1796  2.8227 ?              ?         
1 1 1 -7  4   29 o 9.3403  1.9050 0.6357  0.2553  0.5189  0.2689  1.6967  0.8108  6.8898  1.8940 11.791  3.3060 -4.900842      3.810069  
1 1 1 -7  4   30 o 10.589  1.8174 1.3403  0.3815  1.1384  0.5153  1.5853  0.5676  9.6701  2.6054 11.507  2.5344 -1.836987      3.634787  
1 1 1 -7  4   33 o 10.403  2.7303 0.0000  0.0000  ?       ?       1.4652  0.5752  ?       ?      10.403  2.7303 ?              ?         
1 1 1 -7  4   34 o 5.4204  2.0547 0.3308  0.3066  0.3308  0.3066  ?       ?       5.4204  2.0547 ?       ?      ?              ?         
1 1 1 -7  5   1  o 444.618 13.421 2004.26 118.343 1869.51 155.710 2188.56 182.095 427.538 18.210 461.697 19.720 -34.15945      26.84198  
1 1 1 -7  5   2  o 77.317  2.2841 59.309  3.5084  64.110  5.3466  55.680  4.6493  80.038  3.3400 74.595  3.1164 5.443909       4.568106  
1 1 1 -7  5   3  o 118.294 4.2690 139.911 9.4922  141.268 16.579  139.250 11.578  118.673 6.9853 117.914 4.9093 0.7590561      8.537919  
1 1 1 -7  5   4  o 465.352 20.234 2270.15 188.307 2283.20 267.853 2257.39 264.787 466.609 28.702 464.094 28.527 2.514801       40.46744  
1 1 1 -7  5   5  o 200.768 5.9158 404.690 23.754  403.742 33.548  405.643 33.638  200.533 8.3648 201.004 8.3675 -0.4712372     11.83153  
1 1 1 -7  5   6  o 384.035 11.447 1488.27 87.457  1591.49 132.077 1407.66 116.710 395.627 16.692 372.443 15.668 23.18350       22.89360  
1 1 1 -7  5   7  o 219.748 6.4791 484.332 28.411  506.092 41.916  465.838 38.642  224.274 9.3448 215.221 8.9772 9.053329       12.95821  
1 1 1 -7  5   8  o 202.369 5.9741 412.054 24.175  416.719 34.591  407.599 33.800  203.480 8.4999 201.257 8.3971 2.223297       11.94820  
1 1 1 -7  5   9  o 120.162 3.5747 140.947 8.4121  127.191 10.668  163.560 13.678  112.638 4.7356 127.687 5.3560 -15.04833      7.149340  
1 1 1 -7  5   10 o 58.238  1.7551 33.705  2.0347  36.392  3.0634  31.584  2.7218  60.299  2.5401 56.177  2.4225 4.122337       3.510113  
1 1 1 -7  5   11 o 154.727 4.5803 240.500 14.139  251.636 20.900  231.102 19.200  157.993 6.6141 151.460 6.3382 6.533813       9.160695  
1 1 1 -7  5   12 o 113.005 4.0793 129.781 8.8182  124.890 14.659  132.554 11.039  111.189 6.5920 114.821 4.8070 -3.632202      8.158552  
1 1 1 -7  5   13 o 211.746 9.2188 471.081 39.041  470.598 55.144  471.566 55.281  211.645 13.027 211.847 13.047 -0.2019501     18.43765  
1 1 1 -7  5   14 o 105.644 3.8675 111.564 7.5888  116.338 13.651  109.429 9.1296  107.051 6.3758 104.236 4.3793 2.815392       7.734951  
1 1 1 -7  5   15 o 108.338 3.2224 117.218 6.9243  128.173 10.652  109.201 9.1122  112.635 4.7286 104.041 4.3792 8.594147       6.444890  
1 1 1 -7  5   16 f 47.356  1.4684 22.187  1.3805  24.941  2.1151  20.143  1.8222  49.881  2.1201 44.831  2.0323 5.049656       2.936887  
1 1 1 -7  5   17 o 66.201  2.4374 44.864  3.1076  47.103  3.9567  41.259  5.0206  68.462  2.8897 63.941  3.9260 4.521336       4.874821  
1 1 1 -7  5   18 o 53.482  1.9911 29.144  2.0744  26.955  3.2610  30.631  2.6886  51.735  3.1517 55.229  2.4340 -3.494167      3.982135  
1 1 1 -7  5   19 o 17.338  2.0338 0.0000  0.0000  ?       ?       3.0184  0.7052  ?       ?      17.338  2.0338 ?              ?         
1 1 1 -7  5   20 o 43.707  1.3799 19.115  1.1978  18.475  1.5907  19.954  1.8203  42.877  1.8549 44.538  2.0436 -1.660526      2.759856  
1 1 1 -7  5   21 o 45.938  1.4419 21.134  1.3199  23.115  1.9716  19.525  1.7769  47.872  2.0592 44.005  2.0190 3.866966       2.883837  
1 1 1 -7  5   22 o 67.983  2.0770 47.272  2.8183  45.952  3.8455  48.803  4.1425  66.998  2.8699 68.969  3.0032 -1.971260      4.153928  
1 1 1 -7  5   23 o 29.440  1.0869 8.8119  0.6317  9.2044  0.8403  8.3019  0.9578  30.224  1.3901 28.656  1.6712 1.567980       2.173750  
1 1 1 -7  5   24 o 16.260  1.1794 2.6623  0.3835  2.6623  0.3835  ?       ?       16.260  1.1794 ?       ?      ?              ?         
1 1 1 -7  5   25 o 21.794  1.4896 4.9170  0.5604  4.9464  0.6483  4.8302  1.1150  22.083  1.4677 21.504  2.5925 0.5792160      2.979103  
1 1 1 -7  5   26 o 38.674  1.2842 15.370  0.9916  15.858  1.3780  14.845  1.4281  39.346  1.7511 38.001  1.8790 1.345554       2.568466  
1 1 1 -7  5   27 o 7.3708  1.3039 0.7034  0.2597  1.0625  0.2876  -0.8849 0.6049  10.201  1.4096 4.5402  2.1941 5.661183       2.607851  
1 1 1 -7  5   28 o 3.2210  1.1481 -0.7252 0.2435  -0.5253 0.2652  -1.8011 0.6152  2.7885  1.3724 3.6534  1.8410 -0.8648851     2.296226  
1 1 1 -7  5   29 o 6.8559  2.0726 -0.0625 0.5108  -0.5330 0.6410  0.7561  0.8455  5.1177  2.4078 8.5941  3.3742 -3.476418      4.145185  
1 1 1 -7  5   30 o 5.0730  2.5049 0.0000  0.0000  ?       ?       -1.4772 0.9294  ?       ?      5.0730  2.5049 ?              ?         
1 1 1 -7  5   31 o 15.253  1.2799 2.6885  0.3415  2.8550  0.4068  2.2906  0.6288  16.488  1.2336 14.017  2.2428 2.471082       2.559706  
1 1 1 -7  5   32 o 4.1673  2.0321 0.0000  0.0000  ?       ?       -0.7367 0.5508  ?       ?      4.1673  2.0321 ?              ?         
1 1 1 -7  5   33 o 4.7870  2.2480 0.0000  0.0000  ?       ?       -0.2423 0.5534  ?       ?      4.7870  2.2480 ?              ?         
1 1 1 -7  5   34 o 12.175  2.6551 0.0000  0.0000  ?       ?       2.0543  0.6286  ?       ?      12.175  2.6551 ?              ?         
1 1 1 -7  6   1  o 424.593 12.723 1837.59 108.033 1855.32 154.152 1820.47 151.446 426.573 18.069 422.614 17.918 3.958405       25.44649  
1 1 1 -7  6   2  o 182.115 7.6081 331.947 27.580  353.614 41.501  314.808 36.910  187.369 11.075 176.861 10.435 10.50850       15.21628  
1 1 1 -7  6   3  o 181.718 7.5862 331.349 27.502  318.358 37.338  346.756 40.662  177.863 10.496 185.574 10.956 -7.711319      15.17235  
1 1 1 -7  6   4  o 103.068 4.3525 0.0000  0.0000  ?       ?       106.346 8.9720  ?       ?      103.068 4.3525 ?              ?         
1 1 1 -7  6   5  o 279.358 8.2590 786.182 46.113  804.768 66.718  769.183 63.806  282.490 11.809 276.225 11.550 6.265808       16.51807  
1 1 1 -7  6   6  o 151.459 4.4611 228.868 13.460  242.704 20.144  217.707 18.093  155.562 6.4745 147.355 6.1391 8.206802       8.922297  
1 1 1 -7  6   7  o 187.214 5.5258 352.292 20.688  349.496 29.025  355.180 29.497  186.463 7.7829 187.966 7.8463 -1.502182      11.05163  
1 1 1 -7  6   8  o 112.393 3.3131 126.616 7.4473  127.100 10.559  126.137 10.505  112.607 4.6884 112.180 4.6824 0.4270020      6.626146  
1 1 1 -7  6   9  o 68.568  2.0494 46.295  2.7731  42.663  3.5876  51.686  4.3708  65.285  2.7476 71.850  3.0416 -6.565117      4.098862  
1 1 1 -7  6   10 o 314.500 9.5178 1013.09 59.589  1078.61 89.603  961.129 79.791  323.288 13.858 305.712 13.050 17.57614       19.03554  
1 1 1 -7  6   11 o 223.064 6.6770 507.270 29.788  507.990 42.190  506.554 42.063  223.218 9.4503 222.909 9.4350 0.3087616      13.35395  
1 1 1 -7  6   12 o 147.934 6.2685 222.916 18.517  231.144 27.124  215.734 25.341  150.435 9.0153 145.434 8.7122 5.000336       12.53705  
1 1 1 -7  6   13 o 123.685 3.6720 154.073 9.0664  149.005 12.376  159.944 13.319  121.517 5.0923 125.853 5.2917 -4.336159      7.343957  
1 1 1 -7  6   14 o 71.598  2.1578 49.069  2.9840  60.763  5.0870  42.934  3.6845  77.779  3.2702 65.417  2.8161 12.36163       4.315619  
1 1 1 -7  6   15 o 78.062  2.3333 61.169  3.6390  63.534  5.2976  59.056  5.0074  79.484  3.3325 76.640  3.2668 2.843552       4.666650  
1 1 1 -7  6   16 o 177.167 5.3821 324.402 19.067  328.077 27.269  320.887 26.672  178.116 7.6547 176.219 7.5680 1.897156       10.76424  
1 1 1 -7  6   17 o 76.758  3.2817 59.515  5.0300  62.260  7.3692  57.120  6.8827  78.398  4.6998 75.117  4.5813 3.281441       6.563303  
1 1 1 -7  6   18 o 21.312  1.0582 3.9297  0.3779  3.4916  0.4209  5.7509  0.8580  18.676  1.1267 23.948  1.7915 -5.272131      2.116366  
1 1 1 -7  6   19 o 44.815  1.4209 19.398  1.2281  17.459  1.5165  23.092  2.0936  41.706  1.8181 47.924  2.1842 -6.218349      2.841883  
1 1 1 -7  6   20 o 13.854  1.2796 1.6747  0.2779  1.5401  0.3037  2.3658  0.6882  12.394  1.2253 15.314  2.2469 -2.919994      2.559276  
1 1 1 -7  6   21 f 20.839  1.0390 3.9085  0.3744  3.5161  0.4236  5.3088  0.8003  18.722  1.1313 22.955  1.7431 -4.233459      2.078000  
1 1 1 -7  6   22 o 29.642  1.1262 8.9280  0.6615  10.143  0.9259  7.6609  0.9455  31.738  1.4587 27.546  1.7162 4.192162       2.252372  
1 1 1 -7  6   23 o 30.632  1.1285 9.5443  0.6866  10.725  0.9649  8.3341  0.9771  32.585  1.4807 28.678  1.7035 3.906776       2.257022  
1 1 1 -7  6   24 o 36.736  1.7414 13.967  1.2635  13.828  1.6588  14.159  1.9500  36.619  2.2649 36.852  2.6457 -0.2326355     3.482723  
1 1 1 -7  6   25 o 9.9700  1.3382 0.2677  0.2514  -0.1326 0.2713  2.6971  0.6684  3.7701  1.7004 16.170  2.0667 -12.39979      2.676328  
1 1 1 -7  6   26 o 11.153  1.5897 1.7458  0.3031  2.1153  0.3466  0.5452  0.6247  14.447  1.1995 7.8583  2.9445 6.589128       3.179420  
1 1 1 -7  6   27 o 20.731  1.1099 4.5208  0.4210  4.6715  0.5080  4.1905  0.7520  21.427  1.1855 20.035  1.8767 1.391253       2.219790  
1 1 1 -7  6   28 o 5.9512  1.9504 -0.4440 0.5408  -0.5332 0.6934  -0.3054 0.8641  5.4090  2.5358 6.4933  2.9641 -1.084261      3.900839  
1 1 1 -7  6   30 o 5.4134  2.0118 0.2785  0.2904  0.2785  0.2904  ?       ?       5.4134  2.0118 ?       ?      ?              ?         
1 1 1 -7  6   31 o 15.196  2.0287 0.0000  0.0000  ?       ?       2.6287  0.6166  ?       ?      15.196  2.0287 ?              ?         
1 1 1 -7  6   32 o 9.3003  1.5927 1.0281  0.2592  1.0086  0.2930  1.0980  0.5560  9.6217  1.5225 8.9789  2.7980 0.6427708      3.185369  
1 1 1 -7  6   33 o 4.0371  2.0049 0.0000  0.0000  ?       ?       -1.1061 0.6210  ?       ?      4.0371  2.0049 ?              ?         
1 1 1 -7  7   1  o 528.819 23.283 2969.77 246.224 2994.79 351.113 2945.57 345.385 530.876 33.069 526.763 32.784 4.113159       46.56549  
1 1 1 -7  7   2  o 214.846 6.3416 459.566 27.060  498.048 41.311  430.647 35.812  222.617 9.2784 207.074 8.6472 15.54353       12.68319  
1 1 1 -7  7   3  o 220.728 6.5153 489.067 28.735  502.950 41.744  476.564 39.615  223.687 9.3308 217.768 9.0957 5.918777       13.03054  
1 1 1 -7  7   4  f 49.975  1.5053 24.948  1.5027  25.626  2.1917  24.346  2.0642  50.615  2.1651 49.335  2.0920 1.279789       3.010685  
1 1 1 -7  7   5  f 212.893 6.2737 455.454 26.695  465.707 38.618  446.071 36.942  215.172 8.9737 210.615 8.7700 4.557388       12.54746  
1 1 1 -7  7   6  o 111.314 3.2803 124.013 7.2971  127.272 10.575  121.052 10.082  112.706 4.6914 109.922 4.5860 2.783905       6.560530  
1 1 1 -7  7   7  o 45.441  1.9553 0.0000  0.0000  ?       ?       20.657  1.7770  ?       ?      45.441  1.9553 ?              ?         
1 1 1 -7  7   8  o 47.685  1.4826 22.750  1.4136  23.485  2.0084  22.029  1.9900  48.448  2.0727 46.921  2.1206 1.526932       2.965288  
1 1 1 -7  7   9  o 130.471 3.8658 169.394 10.012  184.005 15.333  158.535 13.218  135.306 5.6662 125.636 5.2605 9.669350       7.731661  
1 1 1 -7  7   10 o 212.462 7.8696 459.907 31.197  471.566 55.329  454.472 37.774  213.478 12.959 211.445 8.9323 2.033051       15.73919  
1 1 1 -7  7   11 o 105.327 4.4222 111.957 9.3122  113.999 13.393  110.046 12.957  106.248 6.3025 104.406 6.2051 1.842880       8.844490  
1 1 1 -7  7   12 f 26.248  1.0800 7.0391  0.5525  7.7006  0.7268  6.1337  0.8503  27.742  1.3099 24.755  1.7174 2.987614       2.159918  
1 1 1 -7  7   13 o 123.191 3.6703 152.134 8.9892  164.051 13.641  142.987 11.951  127.381 5.3545 119.001 5.0214 8.380432       7.340665  
1 1 1 -7  7   14 o 148.731 4.4699 223.568 13.208  210.282 17.511  241.106 20.118  143.747 6.0908 153.716 6.5439 -9.969635      8.939806  
1 1 1 -7  7   15 f 209.487 6.4262 458.444 26.914  466.760 38.718  450.669 37.438  211.248 9.1640 207.725 9.0114 3.522552       12.85240  
1 1 1 -7  7   16 o 82.336  3.5251 68.385  5.7743  65.108  7.7104  72.570  8.7133  80.144  4.8104 84.528  5.1541 -4.384308      7.050122  
1 1 1 -7  7   17 o 59.148  1.7981 35.004  2.1171  33.736  2.8385  36.594  3.1783  57.956  2.4488 60.341  2.6336 -2.384861      3.596226  
1 1 1 -7  7   18 o 61.373  1.8711 37.905  2.2931  37.456  3.1472  38.413  3.3480  60.997  2.5798 61.750  2.7110 -0.7532387     3.742289  
1 1 1 -7  7   19 f 78.000  2.3543 61.721  3.6698  63.719  5.3209  59.909  5.0682  79.191  3.3595 76.808  3.2992 2.382851       4.708648  
1 1 1 -7  7   20 o 46.886  1.4850 22.195  1.3914  22.851  1.9497  21.514  1.9863  47.602  2.0479 46.169  2.1512 1.433353       2.970069  
1 1 1 -7  7   21 o 7.5753  1.8135 0.6024  0.2715  0.6024  0.2715  ?       ?       7.5753  1.8135 ?       ?      ?              ?         
1 1 1 -7  7   22 o 50.799  1.5942 25.991  1.6083  29.067  2.4588  23.691  2.1262  53.373  2.3034 48.225  2.2045 5.148098       3.188322  
1 1 1 -7  7   23 o 65.648  2.9975 46.473  3.9053  43.841  5.1594  50.005  5.9759  63.722  4.0484 67.574  4.4217 -3.852764      5.995060  
1 1 1 -7  7   24 o 38.060  1.2868 14.345  0.9640  17.753  1.5339  12.120  1.2393  41.671  1.8405 34.449  1.7988 7.222134       2.573514  
1 1 1 -7  7   25 o 26.008  1.0929 7.0164  0.5547  7.6014  0.7296  6.2151  0.8539  27.378  1.3324 24.638  1.7329 2.740246       2.185878  
1 1 1 -7  7   26 o 15.550  1.4388 2.9247  0.3539  3.3889  0.4211  1.8100  0.6527  18.288  1.1515 12.813  2.6371 5.474535       2.877563  
1 1 1 -7  7   27 o 13.102  2.2938 1.9616  0.5717  1.7693  0.6980  2.3534  0.9964  12.363  2.8748 13.841  3.5752 -1.477612      4.587649  
1 1 1 -7  7   28 o 23.019  1.6410 5.5450  0.7555  5.5450  0.7555  ?       ?       23.019  1.6410 ?       ?      ?              ?         
1 1 1 -7  7   29 o 13.295  2.4326 0.0000  0.0000  ?       ?       2.0916  0.6228  ?       ?      13.295  2.4326 ?              ?         
1 1 1 -7  7   30 o 11.698  1.3776 1.4493  0.3223  1.4493  0.3223  ?       ?       11.698  1.3776 ?       ?      ?              ?         
1 1 1 -7  7   32 o 13.564  1.3572 1.5209  0.2969  1.1425  0.3236  3.5322  0.7462  10.113  1.6001 17.016  2.1925 -6.902935      2.714321  
1 1 1 -7  7   33 o 8.0039  1.7531 1.0567  0.3620  1.2408  0.3884  -0.1612 0.9988  10.025  2.0079 5.9827  2.8742 4.042364       3.506122  
1 1 1 -7  8   1  f 141.191 4.1639 199.641 11.752  195.551 16.295  204.074 16.964  139.688 5.8328 142.693 5.9441 -3.005814      8.327849  
1 1 1 -7  8   2  o 86.435  2.5441 74.769  4.3977  75.253  6.2607  74.297  6.1786  86.711  3.6101 86.159  3.5856 0.5523071      5.088143  
1 1 1 -7  8   3  o 284.619 8.4427 818.320 48.057  812.800 67.566  823.972 68.366  283.655 11.910 285.583 11.970 -1.928253      16.88543  
1 1 1 -7  8   4  o 157.264 4.6530 248.163 14.634  246.284 20.549  250.096 20.845  156.662 6.5583 157.866 6.6023 -1.203918      9.306018  
1 1 1 -7  8   5  o 163.787 4.8303 269.444 15.823  268.701 22.313  270.195 22.441  163.561 6.8211 164.013 6.8412 -0.4520874     9.660687  
1 1 1 -7  8   6  o 39.840  1.2325 15.877  0.9820  15.843  1.3908  15.911  1.3868  39.797  1.7474 39.883  1.7386 -0.8585739E-01 2.464991  
1 1 1 -7  8   7  o 110.753 3.2667 122.908 7.2318  120.544 10.025  125.472 10.443  109.647 4.5714 111.860 4.6677 -2.212425      6.533398  
1 1 1 -7  8   8  o 103.049 3.0420 106.350 6.2627  103.429 8.6186  109.617 9.1159  101.556 4.2433 104.541 4.3600 -2.985573      6.083957  
1 1 1 -7  8   9  o 171.783 7.2830 300.083 24.933  317.147 37.201  286.167 33.595  176.104 10.562 167.463 10.030 8.640228       14.56605  
1 1 1 -7  8   10 o 202.067 7.5683 407.654 27.692  392.041 32.567  448.411 52.619  196.372 8.2921 207.761 12.663 -11.38928      15.13659  
1 1 1 -7  8   11 o 116.908 3.4659 136.701 8.0572  129.128 10.726  146.510 12.207  113.246 4.7355 120.569 5.0621 -7.322853      6.931829  
1 1 1 -7  8   12 o 37.807  1.2832 14.157  0.9643  16.537  1.4447  12.245  1.2949  40.642  1.7774 34.971  1.8514 5.670761       2.566452  
1 1 1 -7  8   13 o 78.381  2.8335 62.875  4.3356  56.669  6.7165  67.309  5.6767  74.941  4.4812 81.821  3.4690 -6.879990      5.667013  
1 1 1 -7  8   14 o 101.449 3.6728 106.251 7.2787  115.370 9.5983  93.910  11.166  106.843 4.4918 96.054  5.8123 10.78873       7.345672  
1 1 1 -7  8   15 o 113.043 4.8472 131.368 10.958  132.635 15.603  130.134 15.393  113.574 6.8692 112.511 6.8409 1.063187       9.694472  
1 1 1 -7  8   16 o 99.775  3.6995 99.531  6.7768  96.994  8.0678  105.608 12.489  97.971  4.1175 101.580 6.1474 -3.609001      7.398919  
1 1 1 -7  8   17 o 52.820  1.6317 28.044  1.7223  28.240  2.3915  27.832  2.4823  53.018  2.2554 52.622  2.3586 0.3954926      3.263395  
1 1 1 -7  8   18 o 101.021 3.0489 104.299 6.1600  104.559 8.6982  104.037 8.7250  101.153 4.2995 100.888 4.3241 0.2649918      6.097830  
1 1 1 -7  8   19 o 57.802  1.7825 33.773  2.0600  34.983  2.9470  32.616  2.8807  58.818  2.5052 56.786  2.5364 2.032104       3.565022  
1 1 1 -7  8   20 o 31.148  1.1459 9.6450  0.6894  9.3156  0.8622  10.229  1.1480  30.445  1.4160 31.852  1.8021 -1.407804      2.291833  
1 1 1 -7  8   21 o 24.693  1.1174 5.9179  0.4982  5.6335  0.5830  6.6872  0.9590  23.675  1.2313 25.711  1.8649 -2.035948      2.234713  
1 1 1 -7  8   22 o 22.407  1.5053 5.4184  0.6206  6.0396  0.7715  4.2792  1.0448  24.435  1.5787 20.379  2.5634 4.056410       3.010580  
1 1 1 -7  8   24 o 14.684  2.3090 0.0000  0.0000  ?       ?       2.2406  0.6781  ?       ?      14.684  2.3090 ?              ?         
1 1 1 -7  8   25 o 21.952  1.2468 4.8880  0.5474  4.8880  0.5474  ?       ?       21.952  1.2468 ?       ?      ?              ?         
1 1 1 -7  8   26 o 11.770  1.8840 1.6117  0.6535  3.2288  0.8084  -1.4377 1.1101  17.403  2.3226 6.1372  2.9669 11.26548       3.767928  
1 1 1 -7  8   27 o 5.4657  2.0609 0.2524  0.3070  0.2524  0.3070  ?       ?       5.4657  2.0609 ?       ?      ?              ?         
1 1 1 -7  8   28 o 15.139  1.2445 2.3758  0.3768  2.3758  0.3768  ?       ?       15.139  1.2445 ?       ?      ?              ?         
1 1 1 -7  8   29 f 13.319  1.6036 2.6992  0.3944  3.8975  0.4915  0.5324  0.6609  19.320  1.2719 7.3171  2.9443 12.00280       3.207296  
1 1 1 -7  8   30 o 5.3872  1.4732 0.2125  0.2727  0.4913  0.2995  -1.1367 0.6589  6.5059  2.0584 4.2685  2.1080 2.237344       2.946322  
1 1 1 -7  8   31 o 13.835  1.3346 2.0444  0.3693  2.0444  0.3693  ?       ?       13.835  1.3346 ?       ?      ?              ?         
1 1 1 -7  8   32 o 7.7991  2.0666 0.0620  0.3169  -0.2048 0.3348  2.3558  0.9819  3.8305  1.7863 11.768  3.7272 -7.937181      4.133110  
1 1 1 -7  8   33 o 8.1342  3.0073 0.0000  0.0000  ?       ?       1.0753  0.6473  ?       ?      8.1342  3.0073 ?              ?         
1 1 1 -7  9   1  o 141.912 4.1935 201.807 11.893  197.954 16.447  206.030 17.219  140.499 5.8530 143.325 6.0070 -2.826630      8.387057  
1 1 1 -7  9   2  o 90.245  2.6881 81.410  4.8432  79.429  6.6231  83.686  7.1004  89.069  3.7180 91.420  3.8834 -2.350578      5.376237  
1 1 1 -7  9   3  o 76.232  2.3019 58.174  3.5094  58.528  4.9486  57.816  4.9777  76.465  3.2358 75.998  3.2749 0.4675751      4.603851  
1 1 1 -7  9   4  o 257.929 7.6633 673.363 39.522  665.009 55.178  682.165 56.637  256.308 10.764 259.550 10.911 -3.241791      15.32654  
1 1 1 -7  9   5  o 84.430  2.5021 71.381  4.2245  71.961  6.0280  70.822  5.9222  84.767  3.5557 84.094  3.5211 0.6724243      5.004122  
1 1 1 -7  9   6  o 128.721 3.8075 166.094 9.7898  161.687 13.449  171.061 14.278  126.915 5.2984 130.526 5.4695 -3.610657      7.614950  
1 1 1 -7  9   7  o 255.121 7.6439 662.008 38.935  639.061 53.200  688.474 57.134  250.456 10.621 259.786 10.996 -9.330170      15.28788  
1 1 1 -7  9   8  o 286.754 12.687 876.496 72.711  857.613 100.606 897.145 105.205 283.736 17.729 289.772 18.153 -6.036255      25.37410  
1 1 1 -7  9   9  o 251.703 7.5929 648.794 38.107  621.061 51.533  682.256 56.606  245.956 10.476 257.450 10.994 -11.49463      15.18582  
1 1 1 -7  9   10 o 122.543 3.6296 150.119 8.8377  141.169 11.721  161.913 13.455  118.378 4.9505 126.708 5.3094 -8.329933      7.259285  
1 1 1 -7  9   11 o 123.995 3.6795 154.406 9.0849  146.509 12.181  164.307 13.638  120.477 5.0553 127.514 5.3477 -7.037285      7.358925  
1 1 1 -7  9   12 o 107.873 3.2045 116.666 6.8789  110.494 9.1906  124.529 10.373  104.679 4.3899 111.068 4.6696 -6.388626      6.409083  
1 1 1 -7  9   13 o 34.759  2.8944 0.0000  0.0000  ?       ?       12.134  2.0121  ?       ?      34.759  2.8944 ?              ?         
1 1 1 -7  9   14 f 22.989  1.1591 5.5239  0.4976  6.0405  0.6208  4.5952  0.8324  24.566  1.2635 21.413  1.9436 3.153128       2.318175  
1 1 1 -7  9   15 o 107.855 3.2183 117.726 6.9417  117.346 9.7552  118.115 9.8801  107.685 4.5295 108.025 4.5731 -0.3399811     6.436554  
1 1 1 -7  9   16 o 17.012  1.9612 5.4244  0.6408  6.9202  0.7025  -1.9847 1.5635  26.287  1.3363 7.7374  3.6878 18.54934       3.922398  
1 1 1 -7  9   17 o 31.688  1.2339 10.196  0.7709  11.946  1.0775  8.3618  1.1033  34.517  1.5608 28.860  1.9115 5.657228       2.467742  
1 1 1 -7  9   18 f 8.6007  1.7283 0.0896  0.2545  -0.1220 0.2691  1.8879  0.7845  3.8182  1.7088 13.383  3.0047 -9.565005      3.456648  
1 1 1 -7  9   19 o 59.038  1.8151 35.338  2.1405  34.991  2.9489  35.726  3.1121  58.749  2.5097 59.326  2.6229 -0.5768394     3.630149  
1 1 1 -7  9   20 o 28.432  1.3749 8.1291  0.7818  8.1291  0.7818  ?       ?       28.432  1.3749 ?       ?      ?              ?         
1 1 1 -7  9   21 o 39.202  1.8007 15.773  1.4035  15.813  1.8879  15.724  2.0984  39.312  2.4011 39.091  2.6840 0.2208672      3.601313  
1 1 1 -7  9   22 o 63.122  1.9915 41.298  2.5101  43.787  3.6788  39.129  3.4335  64.880  2.8351 61.364  2.7977 3.516766       3.983015  
1 1 1 -7  9   23 o 51.179  1.6351 27.078  1.6723  28.414  2.4200  25.856  2.3136  52.387  2.3098 49.971  2.3150 2.416859       3.270193  
1 1 1 -7  9   24 o 44.916  1.4718 20.880  1.3193  21.095  1.8136  20.639  1.9226  45.215  2.0055 44.618  2.1546 0.5975494      2.943547  
1 1 1 -7  9   25 o 15.243  3.1113 2.6229  0.9157  2.6229  0.9157  ?       ?       15.243  3.1113 ?       ?      ?              ?         
1 1 1 -7  9   26 o 10.032  1.5203 1.0410  0.3050  1.0410  0.3050  ?       ?       10.032  1.5203 ?       ?      ?              ?         
1 1 1 -7  9   27 o 28.607  1.4699 8.4904  0.8410  8.4904  0.8410  ?       ?       28.607  1.4699 ?       ?      ?              ?         
1 1 1 -7  9   29 o 16.033  3.2633 0.0000  0.0000  ?       ?       3.4514  1.0101  ?       ?      16.033  3.2633 ?              ?         
1 1 1 -7  9   30 o 8.6761  1.2863 1.2135  0.3022  1.7527  0.3381  -0.9331 0.6745  12.841  1.3164 4.5115  2.2102 8.329363       2.572542  
1 1 1 -7  9   31 o 8.1505  1.9769 -0.2749 0.3239  -0.6503 0.3426  2.9012  0.9964  3.0773  1.5198 13.224  3.6500 -10.14645      3.953779  
1 1 1 -7  10  1  o 158.217 4.6653 251.169 14.747  244.576 20.304  258.530 21.455  156.033 6.5063 160.402 6.6879 -4.368698      9.330572  
1 1 1 -7  10  2  o 159.268 4.6962 254.580 14.943  247.878 20.568  262.072 21.746  157.062 6.5478 161.474 6.7337 -4.411987      9.392377  
1 1 1 -7  10  3  o 58.494  2.4650 0.0000  0.0000  ?       ?       34.240  2.8838  ?       ?      58.494  2.4650 ?              ?         
1 1 1 -7  10  4  o 65.040  1.9331 42.340  2.5143  42.079  3.5297  42.609  3.5825  64.836  2.7220 65.243  2.7455 -0.4069290     3.866147  
1 1 1 -7  10  5  o 94.245  2.7889 88.775  5.2447  85.462  7.1318  92.676  7.7398  92.340  3.8617 96.149  4.0249 -3.808556      5.577833  
1 1 1 -7  10  6  o 173.141 7.3243 305.553 25.353  311.016 36.475  300.447 35.265  174.609 10.445 171.673 10.271 2.936569       14.64861  
1 1 1 -7  10  7  o 179.514 5.3439 322.152 18.991  299.045 24.821  354.777 29.493  171.947 7.2176 187.081 7.8825 -15.13437      10.68779  
1 1 1 -7  10  8  o 82.729  2.4516 68.168  4.0339  64.392  5.3751  73.037  6.1037  80.132  3.3539 85.326  3.5767 -5.193115      4.903217  
1 1 1 -7  10  9  o 46.312  1.4099 20.999  1.2847  19.011  1.6470  24.087  2.0530  43.578  1.8897 49.046  2.0929 -5.468033      2.819815  
1 1 1 -7  10  10 o 101.270 3.0039 102.434 6.0469  96.415  8.0344  110.298 9.1834  97.888  4.1039 104.652 4.3876 -6.764267      6.007751  
1 1 1 -7  10  11 o 20.285  1.1698 4.1173  0.4746  4.1173  0.4746  ?       ?       20.285  1.1698 ?       ?      ?              ?         
1 1 1 -7  10  12 o 177.155 7.8220 330.151 27.492  308.676 36.241  359.261 42.195  170.857 10.606 183.453 11.500 -12.59570      15.64395  
1 1 1 -7  10  13 o 22.895  0.9484 5.2435  0.4316  4.4962  0.5981  6.0557  0.6235  21.192  1.4111 24.597  1.2675 -3.404881      1.896733  
1 1 1 -7  10  14 f 63.196  1.9046 40.066  2.4059  41.294  3.4732  38.934  3.3359  64.124  2.7082 62.267  2.6787 1.856941       3.809145  
1 1 1 -7  10  15 o 50.909  1.5949 25.896  1.6128  25.031  2.1429  27.028  2.4492  49.942  2.1454 51.877  2.3606 -1.934898      3.189877  
1 1 1 -7  10  16 o 81.776  2.4628 67.536  4.0189  65.388  5.4699  70.056  5.9243  80.389  3.4021 83.162  3.5619 -2.772888      4.925611  
1 1 1 -7  10  17 o 18.877  2.2334 0.0000  0.0000  ?       ?       3.5885  0.8432  ?       ?      18.877  2.2334 ?              ?         
1 1 1 -7  10  18 o 63.538  1.9548 40.983  2.4830  41.307  3.4698  40.644  3.5548  63.810  2.7188 63.265  2.8095 0.5447807      3.909607  
1 1 1 -7  10  19 o 51.981  1.6363 27.422  1.7005  28.352  2.4131  26.505  2.3968  52.867  2.2823 51.096  2.3454 1.771202       3.272537  
1 1 1 -7  10  20 o 21.722  1.4009 3.8873  0.4652  3.4732  0.5033  6.3204  1.2199  18.575  1.3547 24.869  2.4525 -6.294827      2.801823  
1 1 1 -7  10  21 o 23.222  1.1630 5.4934  0.4886  5.5364  0.5802  5.3887  0.9060  23.444  1.2375 23.001  1.9696 0.4428673      2.326060  
1 1 1 -7  10  22 o 25.043  1.1521 6.3089  0.5314  6.2007  0.6355  6.5605  0.9691  24.770  1.2828 25.316  1.9141 -0.5460224     2.304204  
1 1 1 -7  10  23 o 31.330  1.1861 9.8856  0.7174  9.4883  0.8959  10.596  1.1976  30.546  1.4665 32.115  1.8645 -1.569069      2.372129  
1 1 1 -7  10  24 o 13.342  2.6899 1.9656  0.7205  1.6563  0.8802  2.5938  1.2546  12.003  3.4704 14.681  4.1109 -2.677474      5.379887  
1 1 1 -7  10  25 o 11.297  1.6025 0.8620  0.2591  0.6508  0.2758  2.4516  0.7567  7.7599  1.8089 14.834  2.6458 -7.074192      3.205069  
1 1 1 -7  10  26 o 23.419  1.1629 5.7828  0.5218  5.9487  0.6572  5.5000  0.8582  24.029  1.3675 22.808  1.8813 1.220947       2.325796  
1 1 1 -7  10  27 o 12.980  2.2399 2.2145  0.5658  1.9274  1.0149  2.3440  0.6816  11.615  3.7981 14.345  2.3756 -2.730350      4.479823  
1 1 1 -7  10  29 o 7.6495  3.3999 0.0000  0.0000  ?       ?       0.5017  1.0488  ?       ?      7.6495  3.3999 ?              ?         
1 1 1 -7  10  30 o 12.626  1.8564 1.7014  0.3505  1.5297  0.3807  2.6551  0.8971  11.793  1.6142 13.459  3.3435 -1.666203      3.712782  
1 1 1 -7  10  31 o 10.521  1.7893 1.3065  0.3083  1.2308  0.3400  1.6559  0.7306  10.543  1.6125 10.499  3.1947 0.4445934E-01  3.578537  
1 1 1 -7  10  32 o 6.0887  1.4643 0.4263  0.3086  0.8367  0.3421  -1.3705 0.7158  8.0890  2.0973 4.0883  2.0441 4.000739       2.928678  
1 1 1 -7  11  1  o 242.062 7.2028 591.003 34.720  561.349 46.568  628.119 52.099  235.359 9.8929 248.766 10.472 -13.40666      14.40567  
1 1 1 -7  11  2  o 101.623 2.9965 103.437 6.0854  100.994 8.4073  106.125 8.8197  100.367 4.1883 102.879 4.2864 -2.511879      5.992924  
1 1 1 -7  11  3  o 182.214 5.4003 333.511 19.604  317.742 26.368  353.004 29.316  177.467 7.4289 186.961 7.8400 -9.494720      10.80065  
1 1 1 -7  11  4  o 226.043 9.6963 528.502 43.831  532.398 62.510  524.733 61.477  226.825 13.779 225.260 13.646 1.565628       19.39268  
1 1 1 -7  11  5  o 119.465 5.0148 143.556 11.938  151.918 17.822  136.750 16.079  122.574 7.2698 116.356 6.9095 6.217819       10.02954  
1 1 1 -7  11  6  o 112.069 3.3120 125.334 7.3811  118.245 9.8268  134.511 11.181  108.478 4.5294 115.660 4.8334 -7.182205      6.623947  
1 1 1 -7  11  7  o 148.502 4.4065 220.974 13.001  207.701 17.237  238.489 19.801  143.426 6.0091 153.578 6.4466 -10.15204      8.812998  
1 1 1 -7  11  8  o 38.989  1.2205 15.215  0.9515  15.140  1.3282  15.293  1.3637  38.892  1.7076 39.087  1.7444 -0.1949539     2.441096  
1 1 1 -7  11  9  o 54.645  1.6381 29.453  1.7686  27.108  2.2961  32.874  2.7733  52.018  2.2070 57.273  2.4212 -5.255463      3.276110  
1 1 1 -7  11  10 o 81.273  3.4272 65.849  5.5157  60.807  7.2127  72.950  8.5600  77.610  4.6467 84.936  5.0391 -7.325768      6.854498  
1 1 1 -7  11  11 o 73.972  2.2066 54.813  3.2558  52.688  4.4156  57.344  4.8198  72.414  3.0488 75.529  3.1907 -3.115036      4.413176  
1 1 1 -7  11  12 o 67.399  2.0122 45.354  2.6992  42.948  3.6089  48.408  4.0663  65.392  2.7594 69.406  2.9294 -4.013252      4.024386  
1 1 1 -7  11  13 o 126.418 3.7781 161.060 9.4868  151.151 12.562  174.212 14.472  122.006 5.1481 130.830 5.5310 -8.823700      7.556162  
1 1 1 -7  11  14 o 22.782  1.2237 5.1958  0.5575  5.1958  0.5575  ?       ?       22.782  1.2237 ?       ?      ?              ?         
1 1 1 -7  11  15 o 43.533  1.3513 18.975  1.1741  18.383  1.5999  19.667  1.7283  42.802  1.8690 44.264  1.9522 -1.462467      2.702674  
1 1 1 -7  11  16 o 48.096  1.8917 21.878  1.5745  20.549  1.7940  26.333  3.2844  45.216  1.9838 50.975  3.2216 -5.758705      3.783431  
1 1 1 -7  11  17 o 18.465  1.3743 3.4520  0.4048  3.4646  0.4527  3.4017  0.9039  18.588  1.2178 18.341  2.4641 0.2468014      2.748649  
1 1 1 -7  11  18 o 23.970  1.4738 6.0754  0.6712  6.9803  0.8697  4.7431  1.0553  26.327  1.6517 21.612  2.4414 4.715019       2.947631  
1 1 1 -7  11  19 o 18.894  1.5087 3.7813  0.4174  3.8611  0.4582  3.3917  1.0117  19.605  1.1685 18.183  2.7821 1.422398       3.017483  
1 1 1 -7  11  20 o 17.826  2.3522 0.0000  0.0000  ?       ?       3.2579  0.8386  ?       ?      17.826  2.3522 ?              ?         
1 1 1 -7  11  21 o 11.775  1.5205 0.9833  0.2510  0.8186  0.2665  2.2686  0.7445  8.9901  1.4825 14.561  2.6552 -5.570464      3.040983  
1 1 1 -7  11  22 o 43.835  1.4580 19.710  1.2754  21.599  1.8631  18.045  1.7498  45.822  2.0329 41.849  2.0906 3.972916       2.916049  
1 1 1 -7  11  23 o 7.7869  2.3656 0.0367  0.6907  0.5631  0.8140  -1.3167 1.3054  8.4803  3.3148 7.0935  3.3758 1.386793       4.731133  
1 1 1 -7  11  26 o 6.0640  1.9790 0.3894  0.2756  0.3894  0.2756  ?       ?       6.0640  1.9790 ?       ?      ?              ?         
1 1 1 -7  11  27 o 20.372  1.3056 4.3574  0.5320  4.3574  0.5320  ?       ?       20.372  1.3056 ?       ?      ?              ?         
1 1 1 -7  11  28 o 4.9561  2.3795 0.0000  0.0000  ?       ?       -0.6264 0.6819  ?       ?      4.9561  2.3795 ?              ?         
1 1 1 -7  11  29 f 4.6585  1.4978 -0.0794 0.2965  0.1592  0.3163  -1.8104 0.8520  4.8772  2.0094 4.4397  2.2218 0.4375563      2.995694  
1 1 1 -7  11  30 o 9.9048  3.1603 0.0000  0.0000  ?       ?       1.5426  0.7050  ?       ?      9.9048  3.1603 ?              ?         
1 1 1 -7  11  31 o 11.076  3.1630 0.0000  0.0000  ?       ?       1.9707  0.7356  ?       ?      11.076  3.1630 ?              ?         
1 1 1 -7  12  1  o 36.523  1.1815 13.275  0.8606  12.387  1.1646  14.342  1.2772  35.186  1.6550 37.861  1.6867 -2.674530      2.363063  
1 1 1 -7  12  2  o 76.703  3.2110 58.904  4.9148  61.638  7.2506  56.580  6.6850  78.339  4.6277 75.067  4.4527 3.271202       6.421996  
1 1 1 -7  12  3  f 131.790 3.9121 174.728 10.304  171.581 14.255  178.172 14.911  130.560 5.4594 133.020 5.6047 -2.460373      7.824160  
1 1 1 -7  12  4  o 62.318  1.8770 37.883  2.2968  33.901  2.9287  44.244  3.7019  58.181  2.5169 66.455  2.7852 -8.274200      3.753982  
1 1 1 -7  12  5  o 195.378 5.8475 385.362 22.704  362.216 30.127  415.782 34.538  188.761 7.9803 201.994 8.5493 -13.23323      11.69505  
1 1 1 -7  12  6  f 141.232 4.1926 200.174 11.776  188.831 15.680  214.847 17.833  136.725 5.7341 145.739 6.1182 -9.013657      8.385262  
1 1 1 -7  12  7  o 157.465 4.6975 249.504 14.684  233.646 19.397  270.795 22.474  151.750 6.3910 163.180 6.8864 -11.42999      9.395053  
1 1 1 -7  12  8  o 47.229  2.0506 20.652  1.8345  17.394  2.2041  27.995  3.3094  41.649  2.6461 52.808  3.1334 -11.15955      4.101240  
1 1 1 -7  12  9  o 161.172 6.9994 268.352 22.351  249.458 29.302  294.638 34.563  154.767 9.4666 167.577 10.312 -12.81071      13.99872  
1 1 1 -7  12  10 o 55.566  1.6681 30.515  1.8332  28.147  2.3871  33.919  2.8620  52.984  2.2527 58.148  2.4609 -5.164574      3.336285  
1 1 1 -7  12  11 o 68.036  2.0451 46.227  2.7691  43.804  3.7015  49.305  4.1728  66.034  2.8028 70.038  2.9790 -4.003517      4.090185  
1 1 1 -7  12  12 o 57.236  1.7213 32.233  1.9409  29.421  2.4981  36.517  3.0832  54.158  2.3063 60.315  2.5559 -6.156902      3.442618  
1 1 1 -7  12  13 o 20.570  1.1833 4.2356  0.4868  4.2356  0.4868  ?       ?       20.570  1.1833 ?       ?      ?              ?         
1 1 1 -7  12  14 o 60.709  1.8300 36.738  2.2060  34.278  2.9163  40.028  3.3729  58.370  2.4981 63.048  2.6749 -4.678158      3.660011  
1 1 1 -7  12  15 o 32.420  2.5059 0.0000  0.0000  ?       ?       10.593  1.6249  ?       ?      32.420  2.5059 ?              ?         
1 1 1 -7  12  16 o 43.926  1.3867 18.985  1.1985  17.123  1.5365  21.880  1.9153  41.252  1.8623 46.600  2.0551 -5.348454      2.773358  
1 1 1 -7  12  17 o 54.288  2.3693 30.038  2.5510  28.480  3.3627  32.150  3.9153  52.711  3.1897 55.864  3.5043 -3.153286      4.738626  
1 1 1 -7  12  18 o 35.133  1.2642 12.538  0.8829  13.794  1.2308  11.207  1.2673  36.979  1.6642 33.287  1.9036 3.692299       2.528474  
1 1 1 -7  12  19 f 45.096  1.4915 20.619  1.3414  22.891  1.9707  18.658  1.8310  47.411  2.0783 42.781  2.1399 4.629784       2.983088  
1 1 1 -7  12  20 o 22.285  1.9404 0.0000  0.0000  ?       ?       5.0635  0.8649  ?       ?      22.285  1.9404 ?              ?         
1 1 1 -7  12  21 o 17.575  2.3484 4.4471  0.5072  4.7926  0.5417  1.9952  1.4433  21.780  1.2436 13.370  4.5293 8.410555       4.696887  
1 1 1 -7  12  22 o 9.6964  3.5429 0.9092  0.8955  0.9092  0.8955  ?       ?       9.6964  3.5429 ?       ?      ?              ?         
1 1 1 -7  12  23 o 37.368  1.3371 14.319  0.9849  13.644  1.2767  15.310  1.5479  36.382  1.7546 38.354  2.0180 -1.971893      2.674114  
1 1 1 -7  12  24 o 29.291  1.7684 0.0000  0.0000  ?       ?       8.9637  1.0360  ?       ?      29.291  1.7684 ?              ?         
1 1 1 -7  12  25 o 12.068  1.7102 1.8635  0.3140  2.0146  0.3491  1.2240  0.7183  14.015  1.2455 10.122  3.1855 3.893373       3.420349  
1 1 1 -7  12  26 o 12.821  1.2910 1.7148  0.3310  1.7148  0.3310  ?       ?       12.821  1.2910 ?       ?      ?              ?         
1 1 1 -7  12  27 o 8.5185  1.8304 0.8181  0.3029  0.8181  0.3029  ?       ?       8.5185  1.8304 ?       ?      ?              ?         
1 1 1 -7  12  28 o 4.9533  2.4430 0.0000  0.0000  ?       ?       -1.3054 0.8778  ?       ?      4.9533  2.4430 ?              ?         
1 1 1 -7  12  29 o 5.1235  2.4102 0.0000  0.0000  ?       ?       -0.3214 0.6419  ?       ?      5.1235  2.4102 ?              ?         
1 1 1 -7  12  30 o 5.4726  1.6545 0.2293  0.2928  0.2966  0.3267  -0.0457 0.6603  5.4014  2.1021 5.5439  2.5556 -0.1425548     3.309085  
1 1 1 -7  13  1  o 74.917  2.2195 56.041  3.3153  53.615  4.4820  58.972  4.9267  73.138  3.0640 76.696  3.2118 -3.558372      4.438933  
1 1 1 -7  13  2  o 69.953  2.0714 48.737  2.8841  46.126  3.8577  52.046  4.3429  67.846  2.8429 72.059  3.0134 -4.212753      4.142826  
1 1 1 -7  13  3  o 102.298 3.0228 104.711 6.1630  99.871  8.3087  110.632 9.1894  99.694  4.1671 104.901 4.3800 -5.207161      6.045600  
1 1 1 -7  13  4  o 186.996 5.6027 355.168 20.884  339.616 28.188  374.093 31.094  182.569 7.7198 191.423 8.1219 -8.853210      11.20535  
1 1 1 -7  13  5  o 151.465 4.5110 231.959 13.630  222.649 18.487  243.044 20.173  148.195 6.2374 154.736 6.5187 -6.541397      9.022087  
1 1 1 -7  13  6  o 72.063  3.0458 50.503  4.2764  44.922  5.3635  60.243  7.0852  66.819  4.0135 77.307  4.5825 -10.48827      6.091591  
1 1 1 -7  13  7  o 124.872 5.3235 155.872 13.040  141.187 16.604  179.510 21.065  117.563 7.0616 132.181 7.9683 -14.61813      10.64703  
1 1 1 -7  13  8  o 148.862 4.4602 223.734 13.176  209.288 17.379  243.263 20.206  143.376 6.0605 154.348 6.5456 -10.97159      8.920403  
1 1 1 -7  13  9  o 132.605 3.9668 177.515 10.459  167.441 13.916  190.591 15.855  128.387 5.4196 136.823 5.7939 -8.435471      7.933580  
1 1 1 -7  13  10 o 118.612 3.5417 141.695 8.3511  133.409 11.100  152.502 12.676  114.706 4.8386 122.519 5.1732 -7.813362      7.083399  
1 1 1 -7  13  11 o 91.778  2.7304 84.638  4.9967  81.041  6.7586  88.975  7.4204  89.654  3.7693 93.902  3.9512 -4.248070      5.460704  
1 1 1 -7  13  12 o 35.228  1.4947 12.815  1.0203  9.5604  1.4853  15.723  1.4040  30.851  2.4072 39.605  1.7725 -8.753702      2.989349  
1 1 1 -7  13  13 o 23.754  1.2681 0.0000  0.0000  ?       ?       5.6516  0.6024  ?       ?      23.754  1.2681 ?              ?         
1 1 1 -7  13  14 o 52.921  1.6224 28.134  1.7142  27.274  2.3439  29.124  2.5136  52.059  2.2512 53.783  2.3368 -1.723640      3.244748  
1 1 1 -7  13  15 o 3.9273  1.7297 -0.0755 0.2633  -0.0755 0.2633  ?       ?       3.9273  1.7297 ?       ?      ?              ?         
1 1 1 -7  13  16 o 85.993  2.6236 75.897  4.4896  71.750  5.9982  81.180  6.7702  83.424  3.5950 88.563  3.8222 -5.139984      5.247236  
1 1 1 -7  13  18 o 56.415  1.7505 32.496  1.9694  31.115  2.6656  34.156  2.9223  55.132  2.4175 57.698  2.5324 -2.565990      3.501035  
1 1 1 -7  13  19 o 23.691  1.3233 5.6608  0.6270  5.6608  0.6270  ?       ?       23.691  1.3233 ?       ?      ?              ?         
1 1 1 -7  13  20 o 26.115  2.0766 7.1501  1.0171  7.0424  1.2384  7.3732  1.7830  26.058  2.3763 26.173  3.4062 -0.1149769     4.153187  
1 1 1 -7  13  21 o 10.796  1.4392 1.1850  0.3108  1.1850  0.3108  ?       ?       10.796  1.4392 ?       ?      ?              ?         
1 1 1 -7  13  22 o 44.743  2.0238 20.816  1.8110  20.816  1.8110  ?       ?       44.743  2.0238 ?       ?      ?              ?         
1 1 1 -7  13  23 o 15.071  1.7153 3.2254  0.4301  4.5366  0.5372  0.8860  0.7176  21.077  1.2744 9.0651  3.1851 12.01188       3.430642  
1 1 1 -7  13  24 o 4.0179  2.0217 0.0000  0.0000  ?       ?       -1.9650 0.7195  ?       ?      4.0179  2.0217 ?              ?         
1 1 1 -7  13  25 o 27.153  1.1969 7.8511  0.6197  7.7710  0.7688  7.9996  1.0470  27.225  1.4119 27.081  1.9331 0.1441860      2.393796  
1 1 1 -7  13  26 o 4.5683  2.2717 0.0000  0.0000  ?       ?       -1.5966 0.8108  ?       ?      4.5683  2.2717 ?              ?         
1 1 1 -7  13  27 o 8.6057  1.4053 1.1518  0.3004  1.5466  0.3355  -0.4418 0.6741  12.051  1.3920 5.1606  2.4416 6.890342       2.810563  
1 1 1 -7  13  28 o 15.977  2.2860 2.1724  0.3631  1.9648  0.3730  5.9097  1.5829  13.537  1.3779 18.418  4.3595 -4.880239      4.572061  
1 1 1 -7  13  29 o 4.1085  2.0483 0.0000  0.0000  ?       ?       -1.2863 0.6802  ?       ?      4.1085  2.0483 ?              ?         
1 1 1 -7  13  30 o 6.8577  3.0515 0.5860  0.8471  0.5860  0.8471  ?       ?       6.8577  3.0515 ?       ?      ?              ?         
1 1 1 -7  14  1  o 141.831 4.2215 203.163 11.956  196.891 16.359  210.353 17.516  139.516 5.8627 144.146 6.0757 -4.629944      8.443093  
1 1 1 -7  14  2  f 129.606 3.8464 168.833 9.9287  160.489 13.328  179.238 14.883  126.064 5.2863 133.148 5.5888 -7.083755      7.692793  
1 1 1 -7  14  3  o 58.219  1.7721 33.637  2.0473  31.453  2.6998  36.592  3.1405  56.023  2.4096 60.416  2.5991 -4.392559      3.544174  
1 1 1 -7  14  4  o 193.711 8.4877 395.428 32.820  381.609 44.785  411.460 48.238  190.264 11.769 197.159 12.233 -6.894592      16.97536  
1 1 1 -7  14  5  o 60.200  1.8040 36.322  2.1708  35.768  3.0114  36.921  3.1323  59.724  2.5211 60.675  2.5812 -0.9509277     3.608080  
1 1 1 -7  14  6  o 111.080 3.3157 124.566 7.3590  121.921 10.146  127.503 10.689  109.855 4.6180 112.306 4.7591 -2.451088      6.631347  
1 1 1 -7  14  7  o 73.546  2.1867 54.103  3.2045  51.551  4.3137  57.245  4.7868  71.629  3.0111 75.462  3.1717 -3.832527      4.373365  
1 1 1 -7  14  8  o 200.199 6.1322 414.189 24.380  388.230 32.262  448.755 37.228  193.252 8.3470 207.146 8.9858 -13.89371      12.26449  
1 1 1 -7  14  9  o 174.877 5.3097 313.106 18.431  293.125 24.336  339.982 28.224  168.614 7.2164 181.141 7.7906 -12.52704      10.61933  
1 1 1 -7  14  10 o 91.427  2.7261 83.182  4.9319  76.840  6.4342  92.215  7.6794  87.297  3.6853 95.558  4.0182 -8.261330      5.452259  
1 1 1 -7  14  11 o 59.636  1.8080 34.983  2.1230  31.637  2.7268  40.132  3.3828  56.110  2.4299 63.162  2.6779 -7.051891      3.615986  
1 1 1 -7  14  12 o 79.901  3.3835 0.0000  0.0000  ?       ?       64.590  5.4069  ?       ?      79.901  3.3835 ?              ?         
1 1 1 -7  14  13 o 68.566  2.9416 47.931  4.0219  46.277  5.4458  49.916  5.9654  67.310  4.0453 69.822  4.2718 -2.511871      5.883269  
1 1 1 -7  14  14 o 35.494  1.6602 12.671  1.1740  14.345  1.7160  11.198  1.6095  37.699  2.2760 33.289  2.4175 4.409935       3.320323  
1 1 1 -7  14  15 f 96.813  2.9757 97.524  5.7521  94.338  7.8655  101.187 8.4335  95.189  4.1315 98.438  4.2837 -3.248901      5.951407  
1 1 1 -7  14  16 o 13.413  1.2440 1.8075  0.3337  1.8075  0.3337  ?       ?       13.413  1.2440 ?       ?      ?              ?         
1 1 1 -7  14  17 o 15.425  1.1467 0.0000  0.0000  ?       ?       2.3918  0.3538  ?       ?      15.425  1.1467 ?              ?         
1 1 1 -7  14  18 o 5.8782  1.7264 0.1972  0.2658  -0.9181 0.8842  0.3079  0.2787  5.9951  2.8227 5.7614  1.9886 0.2337651      3.452879  
1 1 1 -7  14  19 o 8.4545  3.4069 0.4346  0.8867  0.4346  0.8867  ?       ?       8.4545  3.4069 ?       ?      ?              ?         
1 1 1 -7  14  20 o 13.133  1.5895 1.7433  0.3055  1.7018  0.3344  1.9529  0.7519  12.960  1.2899 13.306  2.9056 -0.3459482     3.179063  
1 1 1 -7  14  21 o 40.962  1.8892 17.349  1.5477  17.349  1.5477  ?       ?       40.962  1.8892 ?       ?      ?              ?         
1 1 1 -7  14  23 o 11.716  1.6878 1.5735  0.3079  1.6080  0.3424  1.4275  0.7040  12.493  1.3705 10.938  3.0848 1.555159       3.375550  
1 1 1 -7  14  24 o 24.333  1.1529 5.8143  0.5132  5.2312  0.6015  7.3745  0.9839  22.456  1.3393 26.210  1.8769 -3.754488      2.305813  
1 1 1 -7  14  25 o 9.8596  1.8358 1.1943  0.3076  1.2070  0.3345  1.1247  0.7835  10.603  1.5773 9.1158  3.3154 1.487438       3.671518  
1 1 1 -7  14  26 o 10.181  1.7512 1.1550  0.2966  1.0650  0.3302  1.5311  0.6748  9.7261  1.7624 10.636  3.0268 -0.9097872     3.502499  
1 1 1 -7  14  28 o 5.5024  1.9413 -0.3397 0.3307  -0.4175 0.3425  0.7269  1.2683  3.4233  1.6537 7.5816  3.5127 -4.158278      3.882553  
1 1 1 -7  14  29 o 3.0701  1.5122 -0.5489 0.3254  -0.5489 0.3254  ?       ?       3.0701  1.5122 ?       ?      ?              ?         
1 1 1 -7  15  1  o 71.980  3.0397 51.685  4.3453  48.084  5.7467  56.491  6.6398  69.100  4.1583 74.861  4.4348 -5.761223      6.079373  
1 1 1 -7  15  2  o 147.462 5.4816 219.908 14.921  214.909 17.859  231.467 27.156  145.420 6.1405 149.504 9.0822 -4.083664      10.96319  
1 1 1 -7  15  3  o 235.463 7.2457 578.965 34.009  553.223 45.905  610.283 50.633  229.966 9.9808 240.961 10.506 -10.99522      14.49146  
1 1 1 -7  15  5  o 73.294  2.1818 53.986  3.1980  53.676  4.4888  54.305  4.5574  73.083  3.0711 73.506  3.1000 -0.4234238     4.363649  
1 1 1 -7  15  6  o 42.132  1.3074 17.493  1.0900  15.886  1.4207  19.792  1.6994  39.822  1.7838 44.443  1.9119 -4.620617      2.614811  
1 1 1 -7  15  7  o 105.387 3.1379 111.675 6.5815  105.718 8.7988  119.242 9.9165  102.253 4.3025 108.520 4.5689 -6.267365      6.275860  
1 1 1 -7  15  8  o 64.688  1.9375 41.892  2.5007  40.158  3.3976  43.941  3.6939  63.238  2.6864 66.139  2.7926 -2.900486      3.874927  
1 1 1 -7  15  9  o 41.861  1.8262 0.0000  0.0000  ?       ?       17.565  1.5290  ?       ?      41.861  1.8262 ?              ?         
1 1 1 -7  15  10 o 24.191  0.9093 5.6801  0.4322  6.8787  0.6951  4.9245  0.5519  26.206  1.3262 22.176  1.2444 4.030548       1.818633  
1 1 1 -7  15  11 o 37.457  1.6806 13.797  1.2245  12.836  1.5385  15.458  2.0226  35.738  2.1525 39.175  2.5815 -3.437756      3.361176  
1 1 1 -7  15  12 o 44.959  1.9666 19.981  1.7287  18.419  2.1896  22.566  2.8165  42.716  2.5630 47.202  2.9835 -4.486187      3.933196  
1 1 1 -7  15  13 o 33.533  1.1304 11.283  0.7574  10.622  1.0519  11.995  1.0914  32.512  1.6177 34.554  1.5793 -2.042004      2.260800  
1 1 1 -7  15  14 o 30.696  1.0364 9.4695  0.6361  9.2660  0.8891  9.6829  0.9106  30.359  1.4643 31.034  1.4670 -0.6752090     2.072750  
1 1 1 -7  15  15 o 28.564  1.4178 8.2098  0.8100  8.2098  0.8100  ?       ?       28.564  1.4178 ?       ?      ?              ?         
1 1 1 -7  15  16 o 24.402  1.0224 6.0262  0.4918  6.1394  0.6468  5.8710  0.7573  24.693  1.3096 24.111  1.5705 0.5819969      2.044898  
1 1 1 -7  15  17 o 12.533  1.9430 1.5664  0.3091  1.7596  0.9786  1.5450  0.3258  12.687  3.6564 12.378  1.3160 0.3090324      3.886008  
1 1 1 -7  15  18 o 17.854  1.1964 3.2172  0.4272  3.2172  0.4272  ?       ?       17.854  1.1964 ?       ?      ?              ?         
1 1 1 -7  15  19 f 21.769  1.2566 4.7969  0.5471  4.7969  0.5471  ?       ?       21.769  1.2566 ?       ?      ?              ?         
1 1 1 -7  15  20 o 44.099  1.4338 20.174  1.2632  20.401  1.8328  19.969  1.7435  44.302  2.0686 43.896  1.9859 0.4061775      2.867543  
1 1 1 -7  15  21 o 31.692  1.2327 10.445  0.7733  10.754  1.0331  10.052  1.1663  32.313  1.5986 31.071  1.8769 1.242071       2.465408  
1 1 1 -7  15  22 o 6.4395  1.7929 -0.0236 0.2639  -0.1843 0.2846  0.9611  0.7045  3.6810  1.6890 9.1980  3.1632 -5.517024      3.585880  
1 1 1 -7  15  23 o 22.383  1.7776 5.5753  0.7095  8.6084  1.0674  3.1747  0.9496  28.426  1.8775 16.341  3.0191 12.08482       3.555238  
1 1 1 -7  15  24 o 14.389  1.3082 2.1696  0.3765  2.1696  0.3765  ?       ?       14.389  1.3082 ?       ?      ?              ?         
1 1 1 -7  15  25 o 12.677  1.4108 1.7040  0.3577  1.7040  0.3577  ?       ?       12.677  1.4108 ?       ?      ?              ?         
1 1 1 -7  15  26 o 7.5860  3.0318 0.0000  0.0000  ?       ?       0.7028  0.6940  ?       ?      7.5860  3.0318 ?              ?         
1 1 1 -7  15  27 o 4.1969  2.1381 -2.8350 0.9633  -2.8350 0.9633  ?       ?       4.1969  2.1381 ?       ?      ?              ?         
1 1 1 -7  16  1  o 217.219 6.6621 491.553 28.860  470.996 39.077  516.219 42.805  212.464 9.1961 221.973 9.6419 -9.508499      13.32418  
1 1 1 -7  16  2  o 69.301  2.0650 47.635  2.8355  44.068  3.7156  52.609  4.3876  66.246  2.8044 72.356  3.0319 -6.110458      4.130016  
1 1 1 -7  16  3  o 71.938  2.1432 51.611  3.0654  48.556  4.0765  55.587  4.6501  69.519  2.9320 74.358  3.1268 -4.839134      4.286436  
1 1 1 -7  16  4  o 21.631  0.8672 4.6837  0.3746  4.6680  0.5448  4.6979  0.5158  21.596  1.2615 21.666  1.1903 -0.7015991E-01 1.734409  
1 1 1 -7  16  5  o 95.354  2.8354 91.530  5.3950  88.021  7.3364  95.662  7.9612  93.389  3.9279 97.320  4.0902 -3.931465      5.670797  
1 1 1 -7  16  6  o 42.949  1.8586 0.0000  0.0000  ?       ?       18.483  1.5965  ?       ?      42.949  1.8586 ?              ?         
1 1 1 -7  16  7  o 37.442  1.1942 13.728  0.8808  12.324  1.1322  15.879  1.4017  35.076  1.6140 39.807  1.7606 -4.731461      2.388466  
1 1 1 -7  16  8  o 18.686  1.1779 0.0000  0.0000  ?       ?       3.4959  0.4402  ?       ?      18.686  1.1779 ?              ?         
1 1 1 -7  16  9  o 44.197  1.9173 19.629  1.6877  19.169  2.2735  20.194  2.5188  43.634  2.6052 44.760  2.8137 -1.125759      3.834549  
1 1 1 -7  16  10 o 83.307  3.5797 71.470  5.9599  70.198  8.2453  72.861  8.6245  82.565  4.9932 84.048  5.1307 -1.483376      7.159375  
1 1 1 -7  16  11 o 30.338  1.5015 0.0000  0.0000  ?       ?       9.2377  0.9110  ?       ?      30.338  1.5015 ?              ?         
1 1 1 -7  16  12 o 55.089  1.6797 30.677  1.8499  30.158  2.5746  31.232  2.6599  54.612  2.3572 55.567  2.3935 -0.9546890     3.359305  
1 1 1 -7  16  13 o 38.514  1.2464 14.919  0.9588  14.207  1.3161  15.724  1.3996  37.539  1.7531 39.489  1.7721 -1.950687      2.492712  
1 1 1 -7  16  14 o 19.960  1.9237 5.2173  0.5842  6.8139  0.7179  2.0863  1.0053  26.024  1.3793 13.897  3.5917 12.12635       3.847444  
1 1 1 -7  16  15 o 50.164  2.2603 25.604  2.2342  22.719  2.8738  30.012  3.5523  46.755  3.0732 53.573  3.3153 -6.817772      4.520619  
1 1 1 -7  16  16 o 13.946  1.2491 1.9598  0.3484  1.9598  0.3484  ?       ?       13.946  1.2491 ?       ?      ?              ?         
1 1 1 -7  16  18 o 23.503  0.9239 5.5191  0.4310  6.2735  0.6604  4.9591  0.5690  24.878  1.3272 22.128  1.2856 2.749966       1.847777  
1 1 1 -7  16  19 o 17.549  1.2051 3.1203  0.4230  3.1203  0.4230  ?       ?       17.549  1.2051 ?       ?      ?              ?         
1 1 1 -7  16  20 o 34.602  1.1712 12.114  0.7998  13.792  1.2618  10.987  1.0340  36.520  1.7275 32.683  1.5819 3.836266       2.342368  
1 1 1 -7  16  21 o 15.400  0.9219 2.3761  0.2773  1.7549  0.3653  3.2209  0.4260  13.051  1.3997 17.750  1.2001 -4.699203      1.843786  
1 1 1 -7  16  22 o 31.084  1.5761 10.456  0.9643  10.238  1.2537  10.771  1.5087  30.903  2.0285 31.264  2.4128 -0.3607349     3.152211  
1 1 1 -7  16  23 o 10.760  1.6396 1.7385  0.3296  2.0905  0.3743  0.5260  0.6948  14.134  1.3243 7.3871  2.9999 6.746618       3.279202  
1 1 1 -7  16  24 o 19.232  1.3238 4.2778  0.4670  4.8197  0.5859  3.3335  0.7735  21.397  1.3692 17.067  2.2660 4.329916       2.647517  
1 1 1 -7  16  25 o 4.7280  2.3612 -1.8040 0.9230  -1.8040 0.9230  ?       ?       4.7280  2.3612 ?       ?      ?              ?         
1 1 1 -7  16  26 o 17.915  1.3902 3.4487  0.4981  3.4487  0.4981  ?       ?       17.915  1.3902 ?       ?      ?              ?         
1 1 1 -7  16  27 o 15.210  4.6912 0.0000  0.0000  ?       ?       4.8431  1.5684  ?       ?      15.210  4.6912 ?              ?         
1 1 1 -7  16  28 o 17.695  1.3705 3.4439  0.4850  3.4439  0.4850  ?       ?       17.695  1.3705 ?       ?      ?              ?         
1 1 1 -7  17  1  o 68.192  2.0319 46.129  2.7445  42.665  3.5925  50.983  4.2530  65.171  2.7562 71.213  2.9861 -6.042381      4.063699  
1 1 1 -7  17  2  o 30.863  1.0257 9.4790  0.6312  8.7187  0.8543  10.393  0.9366  29.509  1.4475 32.218  1.4536 -2.708584      2.051363  
1 1 1 -7  17  3  o 76.844  2.2836 59.033  3.4926  55.818  4.6704  63.111  5.2607  74.499  3.1346 79.189  3.3216 -4.690186      4.567143  
1 1 1 -7  17  4  o 201.329 6.1828 421.206 24.770  398.841 33.101  449.670 37.343  195.572 8.4626 207.087 9.0162 -11.51532      12.36560  
1 1 1 -7  17  5  o 84.418  2.5130 71.697  4.2338  68.985  5.7647  74.873  6.2382  82.704  3.4852 86.132  3.6213 -3.428375      5.025961  
1 1 1 -7  17  6  o 48.313  1.4822 23.242  1.4249  21.672  1.9007  25.255  2.1528  46.470  2.0451 50.156  2.1461 -3.685944      2.964497  
1 1 1 -7  17  7  o 87.295  3.7355 77.977  6.4996  74.636  8.7698  82.050  9.6814  85.290  5.1411 89.300  5.4207 -4.009811      7.470951  
1 1 1 -7  17  8  o 80.369  3.4049 0.0000  0.0000  ?       ?       65.435  5.4729  ?       ?      80.369  3.4049 ?              ?         
1 1 1 -7  17  9  o 71.241  2.1511 50.706  3.0326  46.739  3.9566  56.354  4.7216  67.952  2.9114 74.531  3.1675 -6.579277      4.302238  
1 1 1 -7  17  10 o 34.746  1.1294 12.085  0.7830  11.517  1.0640  12.756  1.1564  33.861  1.5712 35.631  1.6228 -1.769180      2.258749  
1 1 1 -7  17  11 o 46.121  3.0402 21.719  2.8044  21.719  2.8044  ?       ?       46.121  3.0402 ?       ?      ?              ?         
1 1 1 -7  17  12 o 52.316  3.1837 0.0000  0.0000  ?       ?       28.157  3.3312  ?       ?      52.316  3.1837 ?              ?         
1 1 1 -7  17  13 o 7.4261  2.0269 0.4009  0.2897  0.2115  0.9657  0.4196  0.3037  8.3597  3.4827 6.4924  2.0745 1.867368       4.053727  
1 1 1 -7  17  14 o 29.709  1.8697 0.0000  0.0000  ?       ?       8.9634  1.1109  ?       ?      29.709  1.8697 ?              ?         
1 1 1 -7  17  15 o 23.291  1.2713 5.4694  0.5922  5.4694  0.5922  ?       ?       23.291  1.2713 ?       ?      ?              ?         
1 1 1 -7  17  16 o 23.697  1.3191 5.6797  0.6252  5.6797  0.6252  ?       ?       23.697  1.3191 ?       ?      ?              ?         
1 1 1 -7  17  17 o 16.718  0.8641 2.8286  0.2888  2.7742  0.4104  2.8819  0.4066  16.556  1.2393 16.880  1.2045 -0.3239384     1.728227  
1 1 1 -7  17  18 o 34.602  1.5812 0.0000  0.0000  ?       ?       12.249  1.0942  ?       ?      34.602  1.5812 ?              ?         
1 1 1 -7  17  19 o 21.430  1.1982 0.0000  0.0000  ?       ?       4.6678  0.5135  ?       ?      21.430  1.1982 ?              ?         
1 1 1 -7  17  20 o 12.164  1.8106 1.9901  0.3558  2.2203  0.3976  1.0658  0.7968  14.695  1.3528 9.6338  3.3590 5.061190       3.621209  
1 1 1 -7  17  21 o 17.648  0.8970 2.7956  0.2923  4.3819  0.5623  2.2081  0.3422  20.607  1.3645 14.690  1.1648 5.916812       1.794032  
1 1 1 -7  17  24 o 8.0487  2.3372 0.4298  0.7981  1.6620  0.9480  -2.5688 1.4788  10.302  3.6568 5.7950  2.9117 4.507416       4.674407  
1 1 1 -7  17  26 o 4.3681  2.1512 0.0000  0.0000  ?       ?       -0.9737 0.6725  ?       ?      4.3681  2.1512 ?              ?         
1 1 1 -7  17  27 o 8.6685  1.9115 0.7261  0.2973  0.4840  0.3248  1.9729  0.7371  6.2151  2.1469 11.122  3.1631 -4.906755      3.822908  
1 1 1 -7  18  1  o 62.387  1.8670 38.755  2.3148  36.222  3.0715  42.084  3.5217  60.057  2.5571 64.717  2.7209 -4.659676      3.733899  
1 1 1 -7  18  2  o 17.357  0.8047 2.9950  0.2782  2.6597  0.3775  3.3939  0.4117  16.301  1.1578 18.414  1.1180 -2.113735      1.609463  
1 1 1 -7  18  3  o 40.356  1.2693 16.297  1.0235  15.526  1.4112  17.154  1.4866  39.350  1.7931 41.362  1.7970 -2.012039      2.538598  
1 1 1 -7  18  4  o 34.888  1.5653 12.158  1.0794  11.795  1.4127  12.667  1.6733  34.277  2.0607 35.499  2.3568 -1.222210      3.130605  
1 1 1 -7  18  5  o 87.524  3.7492 78.737  6.5593  80.622  9.4717  77.000  9.0925  88.508  5.3507 86.541  5.2533 1.966957       7.498493  
1 1 1 -7  18  6  o 97.854  2.9684 96.685  5.7574  90.680  7.5641  104.956 8.8770  94.364  4.0079 101.344 4.3797 -6.979614      5.936748  
1 1 1 -7  18  7  o 14.904  1.2077 0.0000  0.0000  ?       ?       2.2260  0.3600  ?       ?      14.904  1.2077 ?              ?         
1 1 1 -7  18  8  o 4.4141  1.8796 0.0000  0.0000  ?       ?       -0.0028 0.2915  ?       ?      4.4141  1.8796 ?              ?         
1 1 1 -7  18  9  f 45.929  2.0251 21.274  1.8602  21.274  1.8602  ?       ?       45.929  2.0251 ?       ?      ?              ?         
1 1 1 -7  18  10 o 22.338  1.5234 5.1330  0.5956  4.8778  1.1545  5.2255  0.6952  21.887  2.6374 22.790  1.5252 -0.9031048     3.046721  
1 1 1 -7  18  11 o 22.839  1.5195 0.0000  0.0000  ?       ?       5.2530  0.6941  ?       ?      22.839  1.5195 ?              ?         
1 1 1 -7  18  12 o 31.605  1.0689 10.053  0.6733  10.339  1.0002  9.8152  0.9105  32.006  1.5625 31.203  1.4590 0.8033714      2.137783  
1 1 1 -7  18  13 o 24.882  1.3529 6.2449  0.6733  6.2449  0.6733  ?       ?       24.882  1.3529 ?       ?      ?              ?         
1 1 1 -7  18  14 o 32.244  1.0931 10.496  0.7025  11.003  1.0467  10.080  0.9476  32.938  1.5889 31.550  1.5017 1.388165       2.186271  
1 1 1 -7  18  15 o 4.8870  1.8913 0.1610  0.2637  0.1610  0.2637  ?       ?       4.8870  1.8913 ?       ?      ?              ?         
1 1 1 -7  18  16 o 14.138  1.2361 0.0000  0.0000  ?       ?       2.0232  0.3495  ?       ?      14.138  1.2361 ?              ?         
1 1 1 -7  18  17 o 31.898  1.4848 0.0000  0.0000  ?       ?       10.389  0.9473  ?       ?      31.898  1.4848 ?              ?         
1 1 1 -7  18  18 o 26.136  1.3618 5.6793  0.5831  4.7737  0.6412  10.004  1.4014  21.570  1.4864 30.702  2.2822 -9.131817      2.723593  
1 1 1 -7  18  20 o 24.483  1.2729 0.0000  0.0000  ?       ?       6.1613  0.6233  ?       ?      24.483  1.2729 ?              ?         
1 1 1 -7  18  21 o 22.813  1.3677 5.4565  0.6240  5.4565  0.6240  ?       ?       22.813  1.3677 ?       ?      ?              ?         
1 1 1 -7  18  22 o 11.520  1.6818 2.2453  0.4246  -0.2172 0.9464  2.8657  0.4750  6.5655  3.0391 16.475  1.4417 -9.909246      3.363682  
1 1 1 -7  18  23 o 8.3587  3.1363 0.0000  0.0000  ?       ?       0.9323  0.7092  ?       ?      8.3587  3.1363 ?              ?         
1 1 1 -7  18  25 o 3.7577  1.3399 -0.7415 0.2819  -0.8214 0.3145  -0.4144 0.6363  2.6701  1.3421 4.8454  2.3196 -2.175300      2.679883  
1 1 1 -7  18  26 o 4.8029  1.9681 0.1920  0.3018  0.1920  0.3018  ?       ?       4.8029  1.9681 ?       ?      ?              ?         
1 1 1 -7  19  1  o 27.735  1.2902 7.3542  0.6798  6.6423  0.8237  8.8746  1.2037  25.740  1.6001 29.731  2.0244 -3.990347      2.580380  
1 1 1 -7  19  2  o 30.581  1.0545 9.3588  0.6433  9.5712  0.9487  9.1780  0.8753  30.899  1.5351 30.262  1.4463 0.6371841      2.109057  
1 1 1 -7  19  3  o 75.630  2.2851 57.180  3.4226  53.269  4.4800  62.662  5.3042  72.600  3.0854 78.661  3.3716 -6.060982      4.570248  
1 1 1 -7  19  4  o 105.292 3.1849 113.337 6.6898  108.809 9.0781  118.720 9.8964  103.055 4.4045 107.529 4.6018 -4.473465      6.369886  
1 1 1 -7  19  5  o 69.151  2.0797 48.354  2.8721  46.657  3.9338  50.292  4.2030  67.868  2.8982 70.435  2.9836 -2.567314      4.159479  
1 1 1 -7  19  6  o 35.437  1.5977 0.0000  0.0000  ?       ?       12.615  1.1323  ?       ?      35.437  1.5977 ?              ?         
1 1 1 -7  19  7  o 50.739  2.1837 0.0000  0.0000  ?       ?       25.999  2.2160  ?       ?      50.739  2.1837 ?              ?         
1 1 1 -7  19  8  o 11.275  1.7002 2.0298  0.3953  -1.0206 1.0488  2.5349  0.4268  6.6654  3.1237 15.885  1.3434 -9.219684      3.400343  
1 1 1 -7  19  9  o 29.393  1.0111 8.6919  0.5942  8.4329  0.8384  8.9532  0.8423  28.951  1.4480 29.835  1.4116 -0.8842163     2.022239  
1 1 1 -7  19  10 o 38.681  1.2268 14.997  0.9442  13.943  1.2600  16.348  1.4261  37.153  1.6957 40.210  1.7733 -3.057144      2.453552  
1 1 1 -7  19  11 o 10.504  1.3898 1.1126  0.2920  1.1126  0.2920  ?       ?       10.504  1.3898 ?       ?      ?              ?         
1 1 1 -7  19  12 o 39.501  1.7579 0.0000  0.0000  ?       ?       15.837  1.3888  ?       ?      39.501  1.7579 ?              ?         
1 1 1 -7  19  13 o 9.8612  1.3422 0.9835  0.2647  0.9835  0.2647  ?       ?       9.8612  1.3422 ?       ?      ?              ?         
1 1 1 -7  19  14 o 12.762  0.8974 1.5952  0.2236  2.1901  0.3488  1.1801  0.2913  14.729  1.1839 10.796  1.3491 3.932403       1.794893  
1 1 1 -7  19  15 f 38.155  1.8181 14.939  1.3874  14.939  1.3874  ?       ?       38.155  1.8181 ?       ?      ?              ?         
1 1 1 -7  19  16 o 34.516  1.6197 12.537  1.1165  13.005  1.5603  12.045  1.5982  35.232  2.2143 33.799  2.3643 1.432976       3.239326  
1 1 1 -7  19  17 o 32.861  1.1209 11.129  0.7362  10.593  1.0303  11.687  1.0524  32.039  1.6078 33.683  1.5623 -1.643311      2.241798  
1 1 1 -7  19  19 o 35.834  1.7611 13.549  1.2621  13.549  1.2621  ?       ?       35.834  1.7611 ?       ?      ?              ?         
1 1 1 -7  19  20 o 17.882  1.8293 3.7868  0.5080  3.6757  1.0779  3.8185  0.5760  16.785  3.3291 18.978  1.5177 -2.192657      3.658698  
1 1 1 -7  19  21 o 13.324  0.9546 1.8568  0.2540  1.9979  0.3703  1.7315  0.3490  13.804  1.3413 12.843  1.3586 0.9609804      1.909181  
1 1 1 -7  19  22 o 18.848  0.9156 3.6997  0.3424  3.1583  0.4567  4.3950  0.5175  17.273  1.3221 20.422  1.2671 -3.149136      1.831234  
1 1 1 -7  19  23 o 3.4679  1.6274 0.0000  0.0000  ?       ?       -0.2318 0.2882  ?       ?      3.4679  1.6274 ?              ?         
1 1 1 -7  19  24 o 12.490  2.7165 0.0000  0.0000  ?       ?       2.1456  0.6596  ?       ?      12.490  2.7165 ?              ?         
1 1 1 -7  19  25 o 9.1165  1.6261 1.2830  0.2936  1.4180  0.3243  0.6695  0.6912  11.307  1.4342 6.9254  2.9189 4.382058       3.252214  
1 1 1 -7  20  1  o 26.861  1.3083 0.0000  0.0000  ?       ?       7.2328  0.7028  ?       ?      26.861  1.3083 ?              ?         
1 1 1 -7  20  2  f 92.919  2.8068 88.269  5.2044  84.792  7.0791  92.358  7.6775  90.979  3.8906 94.859  4.0468 -3.879959      5.613640  
1 1 1 -7  20  3  o 67.794  2.0465 46.617  2.7739  45.751  3.8643  47.537  3.9842  67.151  2.8774 68.437  2.9108 -1.286621      4.092940  
1 1 1 -7  20  4  o 49.433  1.8821 24.770  1.8249  18.774  2.5026  31.578  2.6667  42.979  2.9115 55.888  2.3858 -12.90958      3.764133  
1 1 1 -7  20  5  o 80.477  3.5654 67.262  5.6634  61.445  7.3288  75.886  8.9230  76.442  4.7937 84.512  5.2792 -8.069984      7.130886  
1 1 1 -7  20  6  o 73.173  3.1340 0.0000  0.0000  ?       ?       54.928  4.5865  ?       ?      73.173  3.1340 ?              ?         
1 1 1 -7  20  7  f 49.041  1.5009 24.346  1.4713  23.653  2.0406  25.097  2.1234  48.318  2.1116 49.764  2.1335 -1.446007      3.001782  
1 1 1 -7  20  8  o 24.825  0.9370 6.1705  0.4637  6.5584  0.6908  5.8524  0.6255  25.529  1.3529 24.122  1.2966 1.406969       1.873903  
1 1 1 -7  20  9  o 42.920  1.3532 18.603  1.1568  19.698  1.7331  17.723  1.5534  44.035  1.9679 41.805  1.8580 2.230263       2.706405  
1 1 1 -7  20  10 o 51.827  1.6051 27.302  1.6548  25.494  2.2050  29.632  2.5037  49.912  2.2089 53.742  2.3294 -3.829601      3.210182  
1 1 1 -7  20  11 o 65.533  2.8739 0.0000  0.0000  ?       ?       44.932  3.7667  ?       ?      65.533  2.8739 ?              ?         
1 1 1 -7  20  12 o 20.264  1.1573 0.0000  0.0000  ?       ?       4.1426  0.4690  ?       ?      20.264  1.1573 ?              ?         
1 1 1 -7  20  13 o 64.430  2.6002 46.126  3.1864  46.993  3.9822  44.583  5.3127  66.289  3.0037 62.572  4.2452 3.716690       5.200395  
1 1 1 -7  20  14 o 23.748  1.3015 5.6251  0.5760  5.3361  0.6906  6.2857  1.0440  22.883  1.5090 24.612  2.1209 -1.729277      2.602910  
1 1 1 -7  20  15 f 38.211  1.2574 15.063  0.9594  15.097  1.3978  15.032  1.3191  38.219  1.8287 38.204  1.7264 0.1441193E-01  2.514897  
1 1 1 -7  20  16 o 20.646  0.8652 4.2625  0.3516  4.8151  0.5602  3.9034  0.4516  21.706  1.2903 19.586  1.1529 2.120289       1.730342  
1 1 1 -7  20  17 o 18.563  1.2073 0.0000  0.0000  ?       ?       3.5269  0.4482  ?       ?      18.563  1.2073 ?              ?         
1 1 1 -7  20  18 o 25.287  1.5992 7.0313  0.7424  6.9674  1.3304  7.0602  0.8947  24.735  2.6893 25.838  1.7314 -1.103018      3.198416  
1 1 1 -7  20  21 o 4.5423  1.8834 0.1128  0.2804  0.1128  0.2804  ?       ?       4.5423  1.8834 ?       ?      ?              ?         
1 1 1 -7  20  22 o 8.1270  1.9133 0.0000  0.0000  ?       ?       0.7762  0.3062  ?       ?      8.1270  1.9133 ?              ?         
1 1 1 -7  20  24 o 15.583  1.7817 3.4522  0.4614  3.9000  0.5600  2.5059  0.8140  18.661  1.5004 12.505  3.2322 6.155610       3.563483  
1 1 1 -7  21  1  o 48.792  2.1760 24.251  2.1213  22.808  2.9440  25.809  3.0593  47.273  3.1138 50.311  3.0404 -3.037846      4.351997  
1 1 1 -7  21  2  o 46.526  2.0874 21.985  1.9377  20.226  2.6414  24.034  2.8512  44.516  2.9668 48.536  2.9372 -4.019711      4.174836  
1 1 1 -7  21  3  o 58.951  1.7901 34.966  2.0951  32.470  2.7667  38.322  3.2077  56.542  2.4466 61.359  2.6139 -4.817043      3.580210  
1 1 1 -7  21  4  o 50.350  1.5440 25.597  1.5513  24.269  2.1091  27.162  2.2898  48.942  2.1547 51.758  2.2121 -2.815960      3.088030  
1 1 1 -7  21  5  o 48.890  1.5051 24.220  1.4710  23.440  2.0452  25.056  2.1174  48.076  2.1270 49.704  2.1300 -1.628361      3.010178  
1 1 1 -7  21  6  o 54.961  1.6929 30.171  1.8333  27.205  2.3593  34.693  2.9128  51.675  2.2828 58.248  2.5004 -6.572334      3.385712  
1 1 1 -7  21  7  o 24.105  1.2097 0.0000  0.0000  ?       ?       5.8460  0.5832  ?       ?      24.105  1.2097 ?              ?         
1 1 1 -7  21  8  o 16.231  0.8174 2.6480  0.2650  2.7142  0.3859  2.5889  0.3646  16.421  1.1751 16.041  1.1365 0.3801441      1.634737  
1 1 1 -7  21  9  o 51.521  1.6002 27.214  1.6472  26.139  2.2676  28.415  2.3966  50.455  2.2472 52.587  2.2788 -2.131344      3.200382  
1 1 1 -7  21  10 o 44.057  1.7796 20.782  1.5090  17.548  2.3598  23.020  1.9627  40.793  2.8925 47.320  2.0739 -6.527744      3.559138  
1 1 1 -7  21  11 o 8.7168  1.5083 1.0376  0.2647  1.2658  0.2909  -0.0583 0.6375  11.185  1.3005 6.2483  2.7219 4.937004       3.016641  
1 1 1 -7  21  12 o 49.299  2.2632 26.027  2.2174  28.576  3.3748  24.091  2.9415  51.298  3.2894 47.299  3.1095 3.998390       4.526488  
1 1 1 -7  21  13 o 18.370  0.9392 3.4667  0.3412  3.7650  0.4631  3.1126  0.5045  19.271  1.2016 17.469  1.4439 1.801983       1.878489  
1 1 1 -7  21  14 o 30.341  1.4477 0.0000  0.0000  ?       ?       9.4235  0.8785  ?       ?      30.341  1.4477 ?              ?         
1 1 1 -7  21  15 f 39.390  1.8176 0.0000  0.0000  ?       ?       16.260  1.4319  ?       ?      39.390  1.8176 ?              ?         
1 1 1 -7  21  16 o 13.110  1.9101 1.7083  0.3334  2.3252  0.9786  1.6273  0.3547  13.665  3.5495 12.555  1.4124 1.109873       3.820183  
1 1 1 -7  21  17 o 23.039  0.9209 5.5063  0.4241  5.5168  0.6083  5.4962  0.5917  23.049  1.3196 23.028  1.2847 0.2077293E-01  1.841711  
1 1 1 -7  21  18 o 5.2327  2.0029 0.0000  0.0000  ?       ?       0.2448  0.2936  ?       ?      5.2327  2.0029 ?              ?         
1 1 1 -7  21  20 o 5.4365  1.4148 0.2882  0.2056  0.1840  0.2834  0.4039  0.2987  4.8621  1.9394 6.0110  2.0604 -1.148859      2.829633  
1 1 1 -7  21  21 o 14.963  1.3389 0.0000  0.0000  ?       ?       2.3918  0.4007  ?       ?      14.963  1.3389 ?              ?         
1 1 1 -7  21  22 o 4.1298  1.4011 -0.2534 0.2748  -0.1739 0.3054  -0.5919 0.6304  3.6771  1.7114 4.5825  2.2189 -0.9053771     2.802185  
1 1 1 -7  21  23 o 11.055  1.4931 2.4651  0.3978  -0.8374 1.0537  3.0141  0.4296  5.4679  2.6929 16.642  1.2908 -11.17379      2.986252  
1 1 1 -7  22  1  o 44.948  1.9276 0.0000  0.0000  ?       ?       20.430  1.7329  ?       ?      44.948  1.9276 ?              ?         
1 1 1 -7  22  2  o 50.856  1.5625 26.210  1.5869  25.065  2.1739  27.515  2.3219  49.678  2.1880 52.034  2.2311 -2.355694      3.124923  
1 1 1 -7  22  3  o 35.635  1.5868 0.0000  0.0000  ?       ?       12.813  1.1309  ?       ?      35.635  1.5868 ?              ?         
1 1 1 -7  22  4  o 34.596  1.1280 12.012  0.7780  10.961  1.0530  13.275  1.1544  32.940  1.5983 36.253  1.5922 -3.313118      2.256048  
1 1 1 -7  22  5  o 29.501  1.0005 8.7418  0.5865  9.1269  0.8890  8.4450  0.7804  30.062  1.4786 28.941  1.3483 1.120995       2.001003  
1 1 1 -7  22  6  o 43.670  1.8995 0.0000  0.0000  ?       ?       19.401  1.6590  ?       ?      43.670  1.8995 ?              ?         
1 1 1 -7  22  7  o 30.971  1.0634 9.7207  0.6564  9.5976  0.9655  9.8265  0.8951  30.772  1.5688 31.171  1.4358 -0.3987026     2.126706  
1 1 1 -7  22  8  o 31.053  1.0467 9.7488  0.6468  10.085  0.9712  9.4806  0.8670  31.515  1.5408 30.591  1.4171 0.9234390      2.093387  
1 1 1 -7  22  9  o 35.300  1.6057 12.868  1.1278  12.602  1.5135  13.199  1.6910  34.945  2.1656 35.654  2.3714 -0.7084122     3.211457  
1 1 1 -7  22  10 o 38.089  1.7024 0.0000  0.0000  ?       ?       14.845  1.2969  ?       ?      38.089  1.7024 ?              ?         
1 1 1 -7  22  11 o 34.446  1.1568 12.078  0.7898  12.643  1.2115  11.661  1.0415  35.097  1.7259 33.794  1.5409 1.302933       2.313654  
1 1 1 -7  22  12 o 7.6413  1.8289 0.0000  0.0000  ?       ?       0.6269  0.2762  ?       ?      7.6413  1.8289 ?              ?         
1 1 1 -7  22  15 o 22.210  0.8939 5.0555  0.3957  5.1930  0.5873  4.9412  0.5356  22.466  1.3072 21.954  1.2197 0.5115280      1.787861  
1 1 1 -7  22  16 o 29.326  1.6118 9.1612  0.9454  9.1612  0.9454  ?       ?       29.326  1.6118 ?       ?      ?              ?         
1 1 1 -7  22  18 o 9.7007  1.5842 1.0160  0.3074  1.0160  0.3074  ?       ?       9.7007  1.5842 ?       ?      ?              ?         
1 1 1 -7  22  19 o 6.0716  1.4430 0.4151  0.2079  0.4817  0.3009  0.3543  0.2876  6.4336  2.0657 5.7096  2.0153 0.7240219      2.885921  
1 1 1 -7  22  20 o 7.9347  1.5967 0.8989  0.2956  1.1069  0.3357  0.1818  0.6234  9.8403  1.7702 6.0291  2.6577 3.811208       3.193326  
1 1 1 -7  22  22 o 4.0477  1.7953 0.0007  0.2904  0.0007  0.2904  ?       ?       4.0477  1.7953 ?       ?      ?              ?         
1 1 1 -7  23  1  o 46.413  1.4423 21.846  1.3359  20.602  1.8175  23.308  1.9703  44.989  2.0199 47.836  2.0594 -2.847069      2.884644  
1 1 1 -7  23  2  o 58.967  2.5415 0.0000  0.0000  ?       ?       35.829  2.9973  ?       ?      58.967  2.5415 ?              ?         
1 1 1 -7  23  3  o 25.319  0.9111 6.4332  0.4574  6.6745  0.6993  6.2529  0.6047  25.721  1.3595 24.918  1.2134 0.8032207      1.822216  
1 1 1 -7  23  4  o 42.253  1.8431 0.0000  0.0000  ?       ?       18.169  1.5575  ?       ?      42.253  1.8431 ?              ?         
1 1 1 -7  23  5  o 27.704  0.9914 7.7678  0.5483  7.1517  0.7673  8.4107  0.7838  26.571  1.4438 28.836  1.3590 -2.265043      1.982783  
1 1 1 -7  23  6  o 22.955  1.1870 5.2940  0.5226  5.1158  0.6479  5.6257  0.8842  22.465  1.4421 23.446  1.8857 -0.9807129     2.373945  
1 1 1 -7  23  7  o 17.483  0.8283 3.0346  0.2871  3.5266  0.4419  2.6751  0.3777  18.688  1.1824 16.279  1.1602 2.408939       1.656571  
1 1 1 -7  23  8  o 28.733  1.3605 0.0000  0.0000  ?       ?       8.3781  0.7818  ?       ?      28.733  1.3605 ?              ?         
1 1 1 -7  23  9  o 14.327  0.9069 1.9416  0.2493  2.9601  0.4128  1.3567  0.3128  17.097  1.2072 11.556  1.3536 5.541150       1.813706  
1 1 1 -7  23  10 o 10.043  1.1017 1.0000  0.2061  0.6278  0.2649  1.5704  0.3280  7.6609  1.7645 12.425  1.3198 -4.764511      2.203469  
1 1 1 -7  23  11 o 11.930  2.1198 1.4926  0.3548  1.7112  1.0908  1.4667  0.3752  11.927  3.9374 11.934  1.5718 -0.6739616E-02 4.239541  
1 1 1 -7  23  12 o 11.078  2.8587 0.0000  0.0000  ?       ?       1.4256  0.6374  ?       ?      11.078  2.8587 ?              ?         
1 1 1 -7  23  14 o 15.405  1.2477 2.4485  0.3844  2.4485  0.3844  ?       ?       15.405  1.2477 ?       ?      ?              ?         
1 1 1 -7  23  16 o 12.390  1.2546 0.0000  0.0000  ?       ?       1.5997  0.3109  ?       ?      12.390  1.2546 ?              ?         
1 1 1 -7  23  17 o 10.562  1.0811 1.1802  0.2184  0.9025  0.2861  1.5682  0.3382  8.9892  1.6531 12.135  1.3936 -3.145538      2.162131  
1 1 1 -7  23  18 o 8.8223  1.7234 0.6707  0.2717  0.4229  0.3012  1.7523  0.6293  6.0847  2.0690 11.560  2.7567 -5.475263      3.446751  
1 1 1 -7  23  21 o 7.7675  1.2767 0.5156  0.2599  -0.1387 0.3299  1.5878  0.4223  3.8893  1.7980 11.646  1.8130 -7.756539      2.553334  
1 1 1 -7  24  1  o 35.352  1.1551 12.647  0.8150  11.629  1.1154  13.812  1.1936  33.827  1.6487 36.876  1.6184 -3.048878      2.310270  
1 1 1 -7  24  2  o 32.541  1.4576 10.871  0.9458  10.779  1.2868  10.980  1.3949  32.422  1.9845 32.660  2.1355 -0.2381477     2.915242  
1 1 1 -7  24  3  o 17.538  1.1107 3.1997  0.3661  3.3619  0.4538  2.8972  0.6197  18.243  1.2438 16.834  1.8406 1.408546       2.221467  
1 1 1 -7  24  4  o 37.985  1.6690 0.0000  0.0000  ?       ?       14.703  1.2679  ?       ?      37.985  1.6690 ?              ?         
1 1 1 -7  24  5  o 21.761  1.1497 0.0000  0.0000  ?       ?       4.7843  0.5004  ?       ?      21.761  1.1497 ?              ?         
1 1 1 -7  24  6  o 18.565  0.8303 3.4785  0.3076  3.5619  0.4529  3.4073  0.4190  18.765  1.2068 18.364  1.1407 0.4005775      1.660591  
1 1 1 -7  24  7  o 46.042  2.0429 0.0000  0.0000  ?       ?       22.011  1.8811  ?       ?      46.042  2.0429 ?              ?         
1 1 1 -7  24  8  o 5.4073  1.6932 0.0043  0.3127  -2.1590 1.0504  0.2147  0.3276  5.3573  2.6496 5.4572  2.1089 -0.9993315E-01 3.386386  
1 1 1 -7  24  9  o 11.375  1.8377 1.9535  0.3852  0.1104  0.9899  2.2824  0.4182  7.8166  3.3983 14.933  1.4001 -7.115943      3.675433  
1 1 1 -7  24  10 o 26.468  0.9696 7.2097  0.5115  7.0168  0.7491  7.3782  0.7001  26.103  1.4349 26.834  1.3045 -0.7313938     1.939244  
1 1 1 -7  24  12 o 34.912  1.4602 12.919  0.9634  12.512  1.1781  13.740  1.6741  34.485  1.7081 35.338  2.3686 -0.8530998     2.920306  
1 1 1 -7  24  13 o 5.0479  1.8796 0.2326  0.2538  0.2326  0.2538  ?       ?       5.0479  1.8796 ?       ?      ?              ?         
1 1 1 -7  24  14 o 16.485  1.2045 2.8330  0.3971  2.8330  0.3971  ?       ?       16.485  1.2045 ?       ?      ?              ?         
1 1 1 -7  24  15 o 14.772  0.9390 2.2179  0.2721  2.9166  0.4299  1.7509  0.3515  16.667  1.2898 12.877  1.3650 3.789905       1.877987  
1 1 1 -7  24  16 o 14.627  1.5286 2.7163  0.3849  3.4014  0.4945  1.6628  0.6132  17.877  1.3830 11.376  2.7264 6.500819       3.057113  
1 1 1 -7  24  17 o 6.3954  1.1776 0.2909  0.2118  -0.2834 0.2829  1.0240  0.3196  3.3122  1.5740 9.4787  1.7519 -6.166495      2.355101  
1 1 1 -7  24  19 o 7.9543  1.6674 1.0142  0.3802  -1.1497 1.0577  1.3352  0.4074  5.3859  2.6625 10.523  2.0079 -5.136773      3.334764  
1 1 1 -7  24  20 o 15.073  1.3581 2.4949  0.4094  2.4949  0.4094  ?       ?       15.073  1.3581 ?       ?      ?              ?         
1 1 1 -7  25  1  o 27.759  0.9686 7.8207  0.5354  7.7558  0.7933  7.8750  0.7256  27.634  1.4353 27.884  1.3012 -0.2498417     1.937297  
1 1 1 -7  25  2  o 11.138  1.3542 0.0000  0.0000  ?       ?       1.2589  0.3017  ?       ?      11.138  1.3542 ?              ?         
1 1 1 -7  25  3  o 17.750  0.7901 3.1789  0.2804  3.0845  0.3895  3.2805  0.4040  17.477  1.1142 18.023  1.1207 -0.5456181     1.580299  
1 1 1 -7  25  4  o 17.939  1.1031 0.0000  0.0000  ?       ?       3.2529  0.3958  ?       ?      17.939  1.1031 ?              ?         
1 1 1 -7  25  5  o 20.444  1.5573 3.5845  0.4794  5.7298  1.2723  3.2296  0.5176  23.099  2.7540 17.789  1.4547 5.310614       3.114589  
1 1 1 -7  25  6  o 24.356  1.2915 0.0000  0.0000  ?       ?       6.0380  0.6291  ?       ?      24.356  1.2915 ?              ?         
1 1 1 -7  25  8  o 21.815  0.8441 4.8355  0.3659  5.0681  0.5549  4.6566  0.4866  22.257  1.2466 21.374  1.1384 0.8823509      1.688167  
1 1 1 -7  25  9  o 17.415  1.5621 2.1089  0.3204  5.1239  1.2223  1.8864  0.3321  21.259  2.8748 13.571  1.2234 7.687725       3.124238  
1 1 1 -7  25  10 o 22.786  1.3379 5.3537  0.6097  5.3537  0.6097  ?       ?       22.786  1.3379 ?       ?      ?              ?         
1 1 1 -7  25  11 o 4.5342  1.9161 0.0000  0.0000  ?       ?       0.0648  0.2991  ?       ?      4.5342  1.9161 ?              ?         
1 1 1 -7  25  12 o 12.149  1.1499 1.5323  0.2794  1.5323  0.2794  ?       ?       12.149  1.1499 ?       ?      ?              ?         
1 1 1 -7  25  13 o 11.427  1.5239 1.5011  0.2779  1.5119  0.3138  1.4619  0.5982  12.021  1.3050 10.832  2.7543 1.189113       3.047833  
1 1 1 -7  25  14 o 2.9491  1.4526 0.0000  0.0000  ?       ?       -0.5593 0.2997  ?       ?      2.9491  1.4526 ?              ?         
1 1 1 -7  25  15 o 7.2874  1.2525 0.5713  0.1899  0.3023  0.2467  0.9632  0.2977  5.3196  1.8676 9.2551  1.6695 -3.935479      2.504997  
1 1 1 -7  25  16 o 3.2402  1.5250 -0.2292 0.2576  -0.2292 0.2576  ?       ?       3.2402  1.5250 ?       ?      ?              ?         
1 1 1 -7  25  17 o 3.9213  1.4011 -0.6781 0.3309  -2.8891 1.0908  -0.4540 0.3473  4.4556  2.2710 3.3870  1.6417 1.068619       2.802281  
1 1 1 -7  26  1  f 23.191  1.6757 6.0565  0.7155  4.3139  1.1464  7.1683  0.9157  19.990  2.8676 26.392  1.7348 -6.402298      3.351484  
1 1 1 -7  26  2  o 8.9225  1.9585 0.9305  0.3246  0.1263  1.0190  1.0214  0.3425  8.0411  3.4711 9.8039  1.8149 -1.762774      3.916917  
1 1 1 -7  26  3  o 13.260  1.0745 1.7804  0.2849  1.7804  0.2849  ?       ?       13.260  1.0745 ?       ?      ?              ?         
1 1 1 -7  26  5  o 24.808  0.9142 6.2725  0.4501  6.5064  0.6851  6.0950  0.5970  25.182  1.3604 24.433  1.2217 0.7490940      1.828405  
1 1 1 -7  26  6  o 3.6966  1.5705 0.0152  0.2027  0.0152  0.2027  ?       ?       3.6966  1.5705 ?       ?      ?              ?         
1 1 1 -7  26  7  f 16.385  1.1906 2.7461  0.3901  2.7461  0.3901  ?       ?       16.385  1.1906 ?       ?      ?              ?         
1 1 1 -7  26  8  o 4.7972  1.9267 0.0000  0.0000  ?       ?       0.1398  0.2822  ?       ?      4.7972  1.9267 ?              ?         
1 1 1 -7  26  9  o 4.6145  1.2813 0.0910  0.1807  -0.0668 0.2345  0.3216  0.2836  3.5930  1.6020 5.6361  2.0001 -2.043055      2.562594  
1 1 1 -7  26  10 o 11.431  1.2157 1.3619  0.2779  1.3619  0.2779  ?       ?       11.431  1.2157 ?       ?      ?              ?         
1 1 1 -7  26  11 o 16.772  1.1379 2.4659  0.3179  2.0904  0.3522  4.1186  0.7388  14.169  1.2427 19.376  1.9064 -5.206862      2.275718  
1 1 1 -7  26  12 o 7.8345  1.2551 0.6795  0.1898  0.5833  0.2445  0.8257  0.3013  7.1660  1.7241 8.5030  1.8245 -1.337031      2.510230  
1 1 1 -7  26  13 o 16.146  0.8478 2.7357  0.2737  2.7431  0.3916  2.7286  0.3827  16.159  1.2118 16.133  1.1861 0.2662849E-01  1.695678  
1 1 1 -7  26  15 o 9.2568  2.2564 0.4779  0.3317  3.2142  1.1440  0.2267  0.3466  13.321  3.9864 5.1922  2.1153 8.129082       4.512845  
1 1 1 -7  26  16 o 4.1691  1.2407 -0.0159 0.2004  0.2571  0.2671  -0.3673 0.3031  5.0719  1.9193 3.2663  1.5726 1.805586       2.481311  
1 1 1 -7  26  17 o 4.1265  1.7668 0.0711  0.2601  0.0711  0.2601  ?       ?       4.1265  1.7668 ?       ?      ?              ?         
1 1 1 -7  27  1  o 15.234  1.0953 0.0000  0.0000  ?       ?       2.3589  0.3337  ?       ?      15.234  1.0953 ?              ?         
1 1 1 -7  27  2  o 4.6950  1.0654 0.1119  0.1627  0.4531  0.2051  -0.4663 0.2670  6.4836  1.5916 2.9063  1.4168 3.577332       2.130856  
1 1 1 -7  27  3  o 9.2075  1.1627 0.8661  0.2141  0.8661  0.2141  ?       ?       9.2075  1.1627 ?       ?      ?              ?         
1 1 1 -7  27  4  f 23.715  1.1859 0.0000  0.0000  ?       ?       5.7519  0.5625  ?       ?      23.715  1.1859 ?              ?         
1 1 1 -7  27  5  f 12.145  0.8659 1.5306  0.2067  1.8323  0.2909  1.2225  0.2939  13.402  1.0852 10.888  1.3495 2.513730       1.731716  
1 1 1 -7  27  6  o 6.8660  1.1571 0.5713  0.1696  0.7718  0.2111  0.2064  0.2848  8.6475  1.2207 5.0845  1.9661 3.563056       2.314240  
1 1 1 -7  27  7  o 3.6218  1.2246 -0.2177 0.1933  -0.1512 0.2119  -0.5465 0.4712  3.1171  1.4411 4.1264  1.9804 -1.009275      2.449211  
1 1 1 -7  27  8  o 4.3771  1.3963 -0.0702 0.1972  -0.1077 0.2173  0.1048  0.4693  3.2897  1.4975 5.4645  2.3572 -2.174852      2.792657  
1 1 1 -7  27  11 o 10.642  2.0484 0.0000  0.0000  ?       ?       1.3207  0.4204  ?       ?      10.642  2.0484 ?              ?         
1 1 1 -7  27  12 o 5.0041  1.7836 -0.8288 0.3504  0.2407  1.0569  -0.9609 0.3714  7.0863  3.2529 2.9219  1.4642 4.164415       3.567226  
1 1 1 -7  27  13 f 9.1553  1.1840 0.9530  0.2095  1.0299  0.2829  0.8597  0.3117  9.7466  1.4510 8.5641  1.8713 1.182509       2.367938  
1 1 1 -7  27  14 o 14.786  1.3157 2.3517  0.3891  2.3517  0.3891  ?       ?       14.786  1.3157 ?       ?      ?              ?         
1 1 1 -7  27  15 o 15.763  1.1619 2.6644  0.3663  2.6644  0.3663  ?       ?       15.763  1.1619 ?       ?      ?              ?         
1 1 1 -7  28  2  o 4.1201  1.0256 -0.0005 0.1536  0.3486  0.1912  -0.6363 0.2581  5.6853  1.6090 2.5549  1.2720 3.130435       2.051099  
1 1 1 -7  28  4  o 10.230  1.3139 1.4698  0.2712  2.2614  0.3453  0.1960  0.4380  14.782  1.1680 5.6770  2.3540 9.105246       2.627840  
1 1 1 -7  28  5  o 9.3799  1.1197 1.0274  0.1916  1.3403  0.2556  0.6253  0.2897  11.374  1.1234 7.3854  1.9371 3.988903       2.239299  
1 1 1 -7  28  6  o 18.970  1.1806 3.7372  0.4479  3.7372  0.4479  ?       ?       18.970  1.1806 ?       ?      ?              ?         
1 1 1 -7  28  7  o 7.2278  2.0015 0.0000  0.0000  ?       ?       0.6026  0.2990  ?       ?      7.2278  2.0015 ?              ?         
1 1 1 -7  28  8  o 12.358  1.3545 0.0000  0.0000  ?       ?       1.6208  0.3348  ?       ?      12.358  1.3545 ?              ?         
1 1 1 -7  28  9  o 8.3026  2.1047 0.7934  0.3455  1.1053  0.9843  0.7495  0.3690  8.7477  3.5645 7.8575  2.2391 0.8902922      4.209393  
1 1 1 -7  28  10 f 16.668  1.1671 0.0000  0.0000  ?       ?       2.9204  0.3890  ?       ?      16.668  1.1671 ?              ?         
1 1 1 -7  28  11 o 6.5000  2.0791 0.0000  0.0000  ?       ?       0.5040  0.3050  ?       ?      6.5000  2.0791 ?              ?         
1 1 1 -7  28  12 o 7.5319  1.1015 0.6848  0.2037  1.3054  0.2785  -0.0283 0.2986  11.022  1.2635 4.0416  1.8047 6.980614       2.203026  
1 1 1 -7  28  13 o 11.758  1.2335 1.4913  0.2901  1.4913  0.2901  ?       ?       11.758  1.2335 ?       ?      ?              ?         
1 1 1 -7  28  14 o 11.535  1.4555 0.0000  0.0000  ?       ?       1.4799  0.3358  ?       ?      11.535  1.4555 ?              ?         
1 1 1 -7  29  1  o 3.6437  1.1188 0.0059  0.1442  0.0389  0.1727  -0.0701 0.2619  3.5080  1.4678 3.7795  1.6888 -0.2715552     2.237509  
1 1 1 -7  29  2  o 11.596  1.2950 0.0000  0.0000  ?       ?       1.4110  0.3003  ?       ?      11.596  1.2950 ?              ?         
1 1 1 -7  29  3  o 13.430  1.1998 0.0000  0.0000  ?       ?       1.8735  0.3223  ?       ?      13.430  1.1998 ?              ?         
1 1 1 -7  29  4  o 8.4400  1.2433 0.7441  0.2099  0.7441  0.2099  ?       ?       8.4400  1.2433 ?       ?      ?              ?         
1 1 1 -7  29  5  f 6.0845  1.9439 0.1481  0.3043  0.2678  1.0650  0.1375  0.3175  7.3299  3.3308 4.8390  2.0052 2.490975       3.887826  
1 1 1 -7  29  6  o 10.587  2.1276 1.4890  0.4036  1.4869  1.0900  1.4893  0.4345  9.6373  3.8160 11.537  1.8828 -1.900016      4.255239  
1 1 1 -7  29  7  o 7.5943  1.9212 0.0000  0.0000  ?       ?       0.6764  0.2922  ?       ?      7.5943  1.9212 ?              ?         
1 1 1 -7  29  8  o 7.5154  1.2695 0.6568  0.2035  0.9453  0.2861  0.3613  0.2896  9.3142  1.5359 5.7167  2.0218 3.597554       2.539046  
1 1 1 -7  29  9  o 16.101  0.8089 2.7196  0.2600  2.5561  0.3543  2.9103  0.3826  15.584  1.1367 16.618  1.1511 -1.034161      1.617768  
1 1 1 -7  29  11 o 8.1220  1.9581 0.0000  0.0000  ?       ?       0.8127  0.3148  ?       ?      8.1220  1.9581 ?              ?         
1 1 1 -7  29  12 o 3.5833  1.6264 -0.0693 0.2524  -0.0693 0.2524  ?       ?       3.5833  1.6264 ?       ?      ?              ?         
1 1 1 -7  30  1  o 12.828  2.1907 1.6557  0.3252  3.0819  1.2328  1.5491  0.3372  13.587  4.1527 12.070  1.3968 1.517040       4.381362  
1 1 1 -7  30  2  o 14.633  2.2032 3.3977  0.5652  1.9863  1.1965  3.8032  0.6413  10.669  4.0550 18.597  1.7243 -7.927348      4.406340  
1 1 1 -7  30  5  o 10.032  1.1748 1.0590  0.2357  1.0590  0.2357  ?       ?       10.032  1.1748 ?       ?      ?              ?         
1 1 1 -7  30  7  o 15.837  1.1463 0.0000  0.0000  ?       ?       2.6601  0.3631  ?       ?      15.837  1.1463 ?              ?         
1 1 1 -7  30  8  o 11.969  1.2349 1.5232  0.2956  1.5232  0.2956  ?       ?       11.969  1.2349 ?       ?      ?              ?         
1 1 1 -7  30  9  o 5.5241  1.3633 0.3727  0.2184  0.5468  0.2464  -0.2662 0.4721  6.7089  1.7990 4.3394  2.0488 2.369457       2.726500  
1 1 1 -7  30  10 o 11.771  1.3441 1.5176  0.3164  1.5176  0.3164  ?       ?       11.771  1.3441 ?       ?      ?              ?         
1 1 1 -7  31  1  o 12.643  1.0513 1.6649  0.2658  1.6649  0.2658  ?       ?       12.643  1.0513 ?       ?      ?              ?         
1 1 1 -7  31  2  o 9.5992  1.4487 0.0000  0.0000  ?       ?       0.9954  0.2781  ?       ?      9.5992  1.4487 ?              ?         
1 1 1 -7  31  3  o 18.118  1.1666 3.4601  0.4227  3.4601  0.4227  ?       ?       18.118  1.1666 ?       ?      ?              ?         
1 1 1 -7  31  4  o 8.8564  1.3661 0.8526  0.2420  0.8526  0.2420  ?       ?       8.8564  1.3661 ?       ?      ?              ?         
1 1 1 -7  31  5  o 14.011  1.0351 1.8185  0.2564  1.4933  0.2915  2.9286  0.5386  11.842  1.2309 16.180  1.6644 -4.338079      2.070115  
1 1 1 -7  31  6  o 6.4738  1.5284 0.4440  0.1951  0.3783  0.2172  0.7184  0.4437  5.6685  1.7452 7.2791  2.5097 -1.610663      3.056857  
1 1 1 -7  31  7  o 7.6063  1.3869 0.2485  0.2265  -0.1155 0.2520  1.7798  0.5168  3.4438  1.5839 11.769  2.2770 -8.324882      2.773762  
1 1 1 -7  31  8  o 8.7666  1.2638 0.3261  0.2268  -0.0923 0.2487  2.3905  0.5525  3.4790  1.5891 14.054  1.9656 -10.57519      2.527548  
1 1 1 -7  32  1  f 19.611  1.0726 4.2113  0.4189  4.7826  0.6153  3.7177  0.5718  20.896  1.4722 18.325  1.5603 2.570814       2.145191  
1 1 1 -7  32  2  o 7.5863  1.2599 0.7963  0.2156  1.0884  0.2601  0.1545  0.3856  10.081  1.2901 5.0916  2.1646 4.989428       2.519861  
1 1 1 -7  32  3  o 3.7984  1.2545 -0.1656 0.1882  -0.2307 0.2129  0.0664  0.4020  2.8230  1.3491 4.7737  2.1154 -1.950707      2.509023  
1 1 1 -7  32  4  o 11.657  1.2398 1.5646  0.2572  1.5361  0.3088  1.6289  0.4646  11.884  1.2994 11.430  2.1120 0.4543619      2.479690  
1 1 1 -7  32  5  o 6.6752  1.4312 0.6097  0.2205  0.7263  0.2583  0.2967  0.4232  7.8232  1.6982 5.5272  2.3043 2.296015       2.862460  
1 1 1 -7  33  1  o 8.1513  1.1898 1.0169  0.2196  1.4393  0.2631  0.0469  0.3987  11.604  1.1336 4.6988  2.0921 6.905181       2.379509  
1 1 1 -6  -30 6  o 5.3470  1.0803 0.0591  0.1681  0.7998  0.2812  -0.3530 0.2098  8.1668  1.7717 2.5273  1.2368 5.639552       2.160674  
1 1 1 -6  -30 7  o 10.251  0.9529 1.1454  0.1933  1.1948  0.2977  1.1093  0.2541  10.382  1.4338 10.120  1.2557 0.2623100      1.905884  
1 1 1 -6  -30 8  o 9.2482  1.1600 1.0103  0.2022  0.5028  0.2774  1.5861  0.2954  6.3630  1.9749 12.133  1.2175 -5.770346      2.320047  
1 1 1 -6  -30 9  o 6.4262  1.3351 0.4969  0.1807  0.5725  0.2822  0.4444  0.2353  6.7826  1.9664 6.0697  1.8064 0.7129817      2.670113  
1 1 1 -6  -30 10 o 5.3799  1.2043 0.3054  0.1850  -0.1276 0.2923  0.5949  0.2391  3.6859  1.6996 7.0739  1.7068 -3.387991      2.408671  
1 1 1 -6  -30 11 o 6.4165  1.3050 0.5242  0.1980  0.2112  0.3115  0.7363  0.2564  4.9174  2.0047 7.9155  1.6714 -2.998116      2.610085  
1 1 1 -6  -30 12 o 5.0384  1.3529 0.1628  0.2014  0.5303  0.3253  -0.0655 0.2564  6.4538  2.1502 3.6230  1.6425 2.830813       2.705771  
1 1 1 -6  -30 13 o 13.204  1.0344 1.9291  0.2712  2.0428  0.4127  1.8427  0.3599  13.481  1.5305 12.928  1.3920 0.5533590      2.068867  
1 1 1 -6  -30 14 o 4.3259  1.2858 -0.1370 0.2317  -0.6999 0.3326  0.3939  0.3230  2.9142  1.4500 5.7375  2.1238 -2.823267      2.571561  
1 1 1 -6  -29 1  o 5.9998  0.8775 0.0957  0.1506  1.0367  0.2629  -0.3639 0.1837  9.7269  1.3511 2.2727  1.1201 7.454274       1.755072  
1 1 1 -6  -29 2  o 6.5799  1.4608 0.0000  0.0000  ?       ?       0.4963  0.1872  ?       ?      6.5799  1.4608 ?              ?         
1 1 1 -6  -29 3  o 3.0373  1.0065 -0.1546 0.1466  -0.1311 0.2471  -0.1674 0.1822  3.3606  1.5546 2.7139  1.2788 0.6466963      2.012972  
1 1 1 -6  -29 4  o 5.4583  0.9787 0.0844  0.1487  0.8181  0.2553  -0.2924 0.1830  8.4930  1.5617 2.4236  1.1799 6.069406       1.957325  
1 1 1 -6  -29 5  o 11.266  0.8673 1.3003  0.1903  1.5635  0.3155  1.1497  0.2386  12.087  1.3053 10.445  1.1424 1.641865       1.734632  
1 1 1 -6  -29 6  o 9.1561  1.4512 0.9149  0.2658  0.9149  0.2658  ?       ?       9.1561  1.4512 ?       ?      ?              ?         
1 1 1 -6  -29 10 o 3.0321  1.0023 -0.2103 0.1582  -0.4134 0.2339  -0.0390 0.2148  2.6336  1.2938 3.4306  1.5313 -0.7970171     2.004682  
1 1 1 -6  -29 11 o 4.0378  1.6488 0.1092  0.2110  0.1092  0.2110  ?       ?       4.0378  1.6488 ?       ?      ?              ?         
1 1 1 -6  -29 12 o 9.2070  1.7470 0.9891  0.3100  0.9891  0.3100  ?       ?       9.2070  1.7470 ?       ?      ?              ?         
1 1 1 -6  -29 13 o 5.1938  1.2352 0.1300  0.1984  0.6370  0.2907  -0.3121 0.2715  7.2492  1.9586 3.1385  1.5055 4.110681       2.470337  
1 1 1 -6  -29 14 o 6.2254  1.4336 0.4489  0.2123  0.2913  0.2971  0.6134  0.3035  5.3387  2.0230 7.1121  2.0319 -1.773364      2.867259  
1 1 1 -6  -29 15 f 8.0399  1.4118 0.7802  0.2355  0.4954  0.3253  1.0940  0.3414  6.3981  2.1502 9.6816  1.8300 -3.283551      2.823522  
1 1 1 -6  -29 16 o 7.3456  1.0907 0.3444  0.2635  -0.8616 0.3730  1.5458  0.3723  2.9872  1.4931 11.704  1.5903 -8.716741      2.181369  
1 1 1 -6  -29 17 o 3.4032  1.1695 -0.4283 0.2424  -0.4206 0.3895  -0.4332 0.3096  3.6580  1.7665 3.1485  1.5332 0.5095315      2.339045  
1 1 1 -6  -29 18 o 5.1971  1.4656 0.1633  0.2649  -0.2620 0.3882  0.5342  0.3625  3.9471  1.8619 6.4471  2.2640 -2.500029      2.931254  
1 1 1 -6  -29 19 o 9.4491  1.5096 0.9790  0.3020  2.0387  0.5180  0.4331  0.3718  12.944  2.0008 5.9545  2.2611 6.989237       3.019253  
1 1 1 -6  -28 2  o 6.1818  1.0882 0.4658  0.1418  0.2522  0.2368  0.5853  0.1771  4.9415  1.8202 7.4220  1.1930 -2.480489      2.176320  
1 1 1 -6  -28 4  o 8.9507  0.8004 0.8237  0.1418  0.9880  0.2190  0.7050  0.1861  9.7052  1.1284 8.1961  1.1354 1.509037       1.600764  
1 1 1 -6  -28 7  o 6.1814  1.5622 0.4321  0.1933  0.4321  0.1933  ?       ?       6.1814  1.5622 ?       ?      ?              ?         
1 1 1 -6  -28 8  o 11.477  1.1349 0.0000  0.0000  ?       ?       1.3802  0.2605  ?       ?      11.477  1.1349 ?              ?         
1 1 1 -6  -28 9  o 8.1981  1.2296 0.7096  0.2016  0.7096  0.2016  ?       ?       8.1981  1.2296 ?       ?      ?              ?         
1 1 1 -6  -28 10 o 13.509  0.9928 1.8915  0.2682  1.8915  0.2682  ?       ?       13.509  0.9928 ?       ?      ?              ?         
1 1 1 -6  -28 11 o 5.1268  1.6940 0.0000  0.0000  ?       ?       0.2873  0.2019  ?       ?      5.1268  1.6940 ?              ?         
1 1 1 -6  -28 12 o 2.3733  1.1742 -0.4411 0.2068  -0.4411 0.2068  ?       ?       2.3733  1.1742 ?       ?      ?              ?         
1 1 1 -6  -28 13 o 2.6370  1.2759 -0.3040 0.2070  -0.3040 0.2070  ?       ?       2.6370  1.2759 ?       ?      ?              ?         
1 1 1 -6  -28 16 o 10.656  1.3210 0.0000  0.0000  ?       ?       1.2150  0.2815  ?       ?      10.656  1.3210 ?              ?         
1 1 1 -6  -28 17 o 8.0240  1.1907 0.7503  0.1833  0.7772  0.2420  0.7141  0.2810  8.3002  1.5137 7.7477  1.8384 0.5524483      2.381407  
1 1 1 -6  -28 18 o 7.9706  1.5776 0.7259  0.2425  0.7259  0.2425  ?       ?       7.9706  1.5776 ?       ?      ?              ?         
1 1 1 -6  -28 20 o 7.2381  1.0916 0.4117  0.1885  -0.0376 0.2295  1.3451  0.3307  3.5223  1.5772 10.954  1.5096 -7.431536      2.183176  
1 1 1 -6  -28 21 o 6.4104  1.6463 0.5042  0.2595  0.6158  0.4595  0.4519  0.3144  6.7713  2.5277 6.0495  2.1099 0.7217870      3.292572  
1 1 1 -6  -27 1  o 9.4182  1.9296 1.0514  0.3389  0.9230  0.3856  1.4869  0.7101  8.6937  2.2120 10.143  3.1624 -1.448991      3.859225  
1 1 1 -6  -27 2  f 6.1721  1.5614 0.3838  0.3159  0.7326  0.3510  -1.1077 0.7257  7.7889  2.1721 4.5553  2.2436 3.233634       3.122776  
1 1 1 -6  -27 3  o 4.9980  1.5543 -0.0069 0.3159  0.2629  0.3534  -1.0787 0.7044  5.4809  2.1720 4.5152  2.2240 0.9657211      3.108665  
1 1 1 -6  -27 4  o 5.4237  1.7033 0.0764  0.3087  0.0792  0.3451  0.0649  0.6907  4.7591  2.0363 6.0883  2.7310 -1.329248      3.406596  
1 1 1 -6  -27 5  o 14.823  0.6802 2.2542  0.2006  2.1634  0.2681  2.3695  0.3023  14.503  0.9244 15.143  0.9980 -0.6400633     1.360350  
1 1 1 -6  -27 7  o 4.1057  1.0620 0.1046  0.1286  0.2883  0.1839  -0.0711 0.1799  5.1412  1.6107 3.0702  1.3847 2.070972       2.124096  
1 1 1 -6  -27 9  o 9.3191  1.0911 0.9003  0.2034  0.9003  0.2034  ?       ?       9.3191  1.0911 ?       ?      ?              ?         
1 1 1 -6  -27 10 o 2.2626  1.1232 -0.4429 0.1940  -0.4429 0.1940  ?       ?       2.2626  1.1232 ?       ?      ?              ?         
1 1 1 -6  -27 11 o 6.1621  1.6290 0.4262  0.2038  0.4262  0.2038  ?       ?       6.1621  1.6290 ?       ?      ?              ?         
1 1 1 -6  -27 12 o 8.3620  2.8695 0.0000  0.0000  ?       ?       0.9068  0.5795  ?       ?      8.3620  2.8695 ?              ?         
1 1 1 -6  -27 13 o 8.2659  1.6475 0.8684  0.2719  0.9302  0.3134  0.6806  0.5464  9.0540  1.7947 7.4778  2.7633 1.576241       3.295011  
1 1 1 -6  -27 14 o 8.0683  1.3777 -0.1409 0.2663  -0.6702 0.2954  2.1630  0.6162  2.7599  1.3723 13.377  2.3895 -10.61679      2.755481  
1 1 1 -6  -27 15 o 8.3672  1.6021 0.8576  0.2601  0.8810  0.3059  0.7965  0.4942  8.7968  1.8005 7.9376  2.6504 0.8592119      3.204130  
1 1 1 -6  -27 16 o 3.3970  1.1749 -0.5269 0.2513  -0.3133 0.2907  -1.1594 0.5001  3.3194  1.5840 3.4746  1.7356 -0.1551771     2.349775  
1 1 1 -6  -27 17 o 7.3833  1.2365 0.6052  0.1796  0.4628  0.2342  0.8087  0.2800  6.3361  1.7770 8.4305  1.7200 -2.094417      2.473054  
1 1 1 -6  -27 20 o 3.1107  1.0397 -0.2334 0.1729  -0.1216 0.2210  -0.4098 0.2776  3.2230  1.4828 2.9984  1.4578 0.2245979      2.079439  
1 1 1 -6  -27 21 o 2.6868  1.3162 -0.4121 0.2392  -0.4121 0.2392  ?       ?       2.6868  1.3162 ?       ?      ?              ?         
1 1 1 -6  -27 22 o 4.7903  1.3336 0.2004  0.1821  0.1635  0.2292  0.2634  0.2999  4.4171  1.7496 5.1636  2.0132 -0.7465653     2.667238  
1 1 1 -6  -27 23 o 6.5026  1.3775 0.4897  0.1803  0.4312  0.2143  0.6313  0.3335  6.0160  1.7040 6.9891  2.1648 -0.9731045     2.754991  
1 1 1 -6  -27 24 o 6.3478  1.0388 -0.0286 0.1901  -0.5391 0.2250  1.2424  0.3551  2.3477  1.1715 10.348  1.7159 -8.000256      2.077688  
1 1 1 -6  -26 3  o 20.293  1.0311 4.2367  0.4185  4.2367  0.4185  ?       ?       20.293  1.0311 ?       ?      ?              ?         
1 1 1 -6  -26 4  o 8.8174  1.1055 0.8051  0.1950  0.8051  0.1950  ?       ?       8.8174  1.1055 ?       ?      ?              ?         
1 1 1 -6  -26 5  o 9.8448  1.0009 0.9977  0.1971  0.9977  0.1971  ?       ?       9.8448  1.0009 ?       ?      ?              ?         
1 1 1 -6  -26 7  o 6.7826  1.3737 0.0000  0.0000  ?       ?       0.4987  0.1798  ?       ?      6.7826  1.3737 ?              ?         
1 1 1 -6  -26 8  f 6.8236  0.8240 0.3351  0.1417  -0.1925 0.1782  1.2424  0.2337  2.6646  1.2583 10.983  1.0641 -8.317965      1.647901  
1 1 1 -6  -26 9  o 6.7432  1.5460 0.0000  0.0000  ?       ?       0.5006  0.2042  ?       ?      6.7432  1.5460 ?              ?         
1 1 1 -6  -26 11 o 9.8595  1.0786 0.0000  0.0000  ?       ?       1.0030  0.2127  ?       ?      9.8595  1.0786 ?              ?         
1 1 1 -6  -26 12 o 4.7793  1.1677 0.2313  0.1366  0.2680  0.1860  0.1883  0.2012  5.0189  1.6255 4.5397  1.6770 0.4792423      2.335493  
1 1 1 -6  -26 13 o 7.3217  1.0392 0.6260  0.1481  0.8729  0.1996  0.3236  0.2209  9.1841  1.0866 5.4593  1.7718 3.724764       2.078478  
1 1 1 -6  -26 14 o 11.727  0.9611 1.4116  0.2254  1.4116  0.2254  ?       ?       11.727  0.9611 ?       ?      ?              ?         
1 1 1 -6  -26 15 o 6.0702  0.8444 0.2071  0.1646  0.9834  0.2314  -0.5881 0.2342  9.7343  1.1884 2.4061  1.1998 7.328278       1.688788  
1 1 1 -6  -26 17 o 5.6654  1.0016 0.0209  0.1685  -0.4722 0.2109  0.8905  0.2801  2.3683  1.1751 8.9625  1.6223 -6.594158      2.003169  
1 1 1 -6  -26 18 o 3.7062  1.1417 -0.0321 0.1680  0.1111  0.2050  -0.3252 0.2933  4.0922  1.6427 3.3201  1.5860 0.7720695      2.283350  
1 1 1 -6  -26 20 o 3.8238  1.1505 -0.3091 0.1744  -0.6473 0.2168  0.3114  0.2937  2.1644  1.0911 5.4832  2.0259 -3.318846      2.301037  
1 1 1 -6  -26 21 o 13.276  1.2409 1.1510  0.2479  0.6667  0.2682  4.0008  0.6506  7.5826  1.7941 18.969  1.7149 -11.38611      2.481881  
1 1 1 -6  -26 22 o 4.3339  1.3236 -0.3203 0.2135  -0.6265 0.2534  0.4295  0.3965  2.4818  1.2391 6.1860  2.3393 -3.704135      2.647185  
1 1 1 -6  -26 23 o 5.4358  1.7084 0.3421  0.2067  0.3421  0.2067  ?       ?       5.4358  1.7084 ?       ?      ?              ?         
1 1 1 -6  -26 24 o 3.9556  1.8093 0.0000  0.0000  ?       ?       -0.1120 0.3237  ?       ?      3.9556  1.8093 ?              ?         
1 1 1 -6  -26 25 o 3.7697  1.1256 -0.0357 0.1769  0.2147  0.2093  -0.6626 0.3311  4.5825  1.7068 2.9569  1.4678 1.625650       2.251143  
1 1 1 -6  -25 1  o 4.3458  1.5238 0.1831  0.1642  0.1831  0.1642  ?       ?       4.3458  1.5238 ?       ?      ?              ?         
1 1 1 -6  -25 2  o 14.868  0.6703 2.2286  0.1977  2.0175  0.2603  2.5167  0.3040  14.054  0.9259 15.682  0.9693 -1.627216      1.340503  
1 1 1 -6  -25 3  o 2.5156  0.8238 -0.1827 0.1084  -0.4184 0.1676  -0.0132 0.1422  2.0583  1.0249 2.9728  1.2900 -0.9145014     1.647582  
1 1 1 -6  -25 4  o 7.7762  1.1492 0.6201  0.1787  0.6201  0.1787  ?       ?       7.7762  1.1492 ?       ?      ?              ?         
1 1 1 -6  -25 5  o 4.5634  1.5155 0.2082  0.1616  0.2082  0.1616  ?       ?       4.5634  1.5155 ?       ?      ?              ?         
1 1 1 -6  -25 6  o 8.7675  1.0418 0.7828  0.1827  0.7828  0.1827  ?       ?       8.7675  1.0418 ?       ?      ?              ?         
1 1 1 -6  -25 7  o 5.1341  1.5336 0.2780  0.1694  0.2780  0.1694  ?       ?       5.1341  1.5336 ?       ?      ?              ?         
1 1 1 -6  -25 8  o 20.594  0.9748 4.3071  0.4015  4.3071  0.4015  ?       ?       20.594  0.9748 ?       ?      ?              ?         
1 1 1 -6  -25 11 o 21.261  0.7551 4.6101  0.3203  4.9996  0.4557  4.2296  0.4504  22.164  1.0281 20.358  1.1062 1.806107       1.510128  
1 1 1 -6  -25 12 o 14.269  0.8791 2.0635  0.2509  2.0635  0.2509  ?       ?       14.269  0.8791 ?       ?      ?              ?         
1 1 1 -6  -25 13 o 10.137  0.7539 1.0434  0.1508  1.0129  0.1965  1.0871  0.2352  9.9733  0.9851 10.301  1.1415 -0.3272305     1.507828  
1 1 1 -6  -25 14 o 10.367  1.0026 1.0978  0.2079  1.0978  0.2079  ?       ?       10.367  1.0026 ?       ?      ?              ?         
1 1 1 -6  -25 15 o 3.2269  1.0317 -0.0871 0.1407  -0.0916 0.1859  -0.0811 0.2152  3.0740  1.3955 3.3798  1.5199 -0.3058190     2.063366  
1 1 1 -6  -25 16 o 2.8032  0.9678 -0.4091 0.1730  -0.5060 0.2833  -0.3515 0.2184  2.9356  1.4369 2.6708  1.2969 0.2648613      1.935564  
1 1 1 -6  -25 17 f 14.502  1.0274 1.9300  0.2772  3.2852  0.5155  1.3788  0.3288  17.595  1.4650 11.409  1.4408 6.185379       2.054775  
1 1 1 -6  -25 18 o 4.3782  1.3022 -0.1775 0.2333  -0.6938 0.3320  0.3260  0.3279  3.0080  1.4881 5.7483  2.1373 -2.740335      2.604303  
1 1 1 -6  -25 19 o 4.9525  1.3910 0.1594  0.1728  0.1251  0.1939  0.2914  0.3802  4.1307  1.6173 5.7743  2.2637 -1.643566      2.782097  
1 1 1 -6  -25 20 o 3.1446  1.4997 0.0000  0.0000  ?       ?       -0.2874 0.2596  ?       ?      3.1446  1.4997 ?              ?         
1 1 1 -6  -25 22 o 3.2210  1.4485 -0.0651 0.1955  -0.0651 0.1955  ?       ?       3.2210  1.4485 ?       ?      ?              ?         
1 1 1 -6  -25 24 o 2.4596  1.2091 -0.3788 0.2049  -0.3788 0.2049  ?       ?       2.4596  1.2091 ?       ?      ?              ?         
1 1 1 -6  -25 25 o 6.0668  1.3901 0.2142  0.1711  0.0609  0.1889  0.9117  0.4030  3.6824  1.5377 8.4512  2.3163 -4.768778      2.780224  
1 1 1 -6  -25 26 o 6.2022  1.3628 0.3842  0.1763  0.2441  0.2068  0.7564  0.3371  4.7431  1.7054 7.6613  2.1262 -2.918124      2.725677  
1 1 1 -6  -25 27 o 6.7846  2.1838 0.0000  0.0000  ?       ?       0.5985  0.3361  ?       ?      6.7846  2.1838 ?              ?         
1 1 1 -6  -24 1  o 7.4614  1.2094 0.5699  0.1805  0.5699  0.1805  ?       ?       7.4614  1.2094 ?       ?      ?              ?         
1 1 1 -6  -24 2  o 22.806  0.7930 5.2446  0.3557  4.9810  0.4582  5.6445  0.5643  22.127  1.0354 23.486  1.2013 -1.358500      1.585902  
1 1 1 -6  -24 3  o 8.9622  1.1614 1.5414  0.2188  1.8600  0.2300  -1.4813 0.7086  13.561  0.8482 4.3633  2.1624 9.197731       2.322761  
1 1 1 -6  -24 5  o 33.507  1.4701 11.576  0.9852  11.576  0.9852  ?       ?       33.507  1.4701 ?       ?      ?              ?         
1 1 1 -6  -24 6  o 20.535  0.7119 4.2490  0.2900  4.0740  0.3834  4.4830  0.4434  20.058  0.9558 21.012  1.0551 -0.9540443     1.423711  
1 1 1 -6  -24 7  o 27.699  1.2257 7.8273  0.6790  7.8273  0.6790  ?       ?       27.699  1.2257 ?       ?      ?              ?         
1 1 1 -6  -24 8  o 14.070  0.6657 1.9652  0.1834  1.8289  0.2334  2.1855  0.2967  13.457  0.8672 14.684  1.0102 -1.227394      1.331349  
1 1 1 -6  -24 9  o 12.016  0.6224 1.4455  0.1484  1.3588  0.1958  1.5624  0.2275  11.602  0.8440 12.430  0.9151 -0.8283310     1.244857  
1 1 1 -6  -24 10 o 4.3236  1.5042 0.1747  0.1597  0.1747  0.1597  ?       ?       4.3236  1.5042 ?       ?      ?              ?         
1 1 1 -6  -24 11 o 15.165  0.6432 2.3245  0.1950  2.4422  0.2799  2.2136  0.2717  15.540  0.9006 14.791  0.9186 0.7486391      1.286364  
1 1 1 -6  -24 12 o 15.550  0.6614 2.4438  0.2030  2.4173  0.2661  2.4808  0.3142  15.464  0.8603 15.636  1.0047 -0.1714888     1.322719  
1 1 1 -6  -24 13 o 16.493  0.8804 2.7527  0.2904  2.7527  0.2904  ?       ?       16.493  0.8804 ?       ?      ?              ?         
1 1 1 -6  -24 14 o 18.567  0.9519 3.4975  0.3535  3.4975  0.3535  ?       ?       18.567  0.9519 ?       ?      ?              ?         
1 1 1 -6  -24 15 f 10.044  1.1495 0.0000  0.0000  ?       ?       1.0303  0.2309  ?       ?      10.044  1.1495 ?              ?         
1 1 1 -6  -24 16 f 18.235  0.8058 3.4028  0.2893  3.3554  0.4484  3.4365  0.3787  18.091  1.2393 18.379  1.0302 -0.2871704     1.611571  
1 1 1 -6  -24 17 o 7.6072  1.1339 0.6505  0.1591  0.7116  0.1931  0.5216  0.2805  8.3335  1.1586 6.8809  1.9495 1.452619       2.267766  
1 1 1 -6  -24 18 o 10.259  0.8547 1.1282  0.1673  1.2681  0.2163  0.9200  0.2639  11.140  0.9710 9.3787  1.4069 1.761225       1.709456  
1 1 1 -6  -24 19 o 13.741  0.7090 1.9466  0.1916  1.9925  0.2511  1.8827  0.2964  13.970  0.8989 13.513  1.0966 0.4575901      1.417946  
1 1 1 -6  -24 20 o 11.821  0.7843 1.4730  0.1815  1.6193  0.2420  1.2850  0.2744  12.554  0.9639 11.088  1.2374 1.466054       1.568528  
1 1 1 -6  -24 21 f 5.1895  1.9175 0.0000  0.0000  ?       ?       0.2546  0.2631  ?       ?      5.1895  1.9175 ?              ?         
1 1 1 -6  -24 22 o 6.7472  1.7366 0.5145  0.3013  0.4976  0.4758  0.5258  0.3894  6.7442  2.5588 6.7502  2.3486 -0.5952358E-02 3.473269  
1 1 1 -6  -24 23 o 8.3381  1.2847 0.4098  0.3531  -1.1537 0.5017  1.9444  0.4971  3.4962  1.7453 13.180  1.8857 -9.683814      2.569387  
1 1 1 -6  -24 24 o 7.6633  1.9979 0.0000  0.0000  ?       ?       0.6973  0.3093  ?       ?      7.6633  1.9979 ?              ?         
1 1 1 -6  -24 25 o 4.1249  1.6264 0.1311  0.1972  0.1311  0.1972  ?       ?       4.1249  1.6264 ?       ?      ?              ?         
1 1 1 -6  -24 26 o 2.2895  1.1334 -0.4082 0.1934  -0.4082 0.1934  ?       ?       2.2895  1.1334 ?       ?      ?              ?         
1 1 1 -6  -24 28 o 5.8914  1.2831 0.4555  0.1696  0.5305  0.1898  0.1579  0.3780  6.8230  1.4359 4.9598  2.1269 1.863245       2.566184  
1 1 1 -6  -23 1  o 17.574  1.6818 3.4852  0.5082  5.6709  0.7446  1.5789  0.6954  23.439  1.5883 11.708  2.9651 11.73104       3.363690  
1 1 1 -6  -23 2  o 19.628  1.2628 2.8915  0.3795  2.3937  0.4084  6.0396  1.0270  15.314  1.3334 23.942  2.1448 -8.628174      2.525546  
1 1 1 -6  -23 3  o 19.249  1.6270 3.9708  0.5461  6.4728  0.8237  2.0089  0.7294  25.086  1.6418 13.413  2.8095 11.67318       3.254016  
1 1 1 -6  -23 4  o 22.457  1.2159 5.1598  0.5277  5.0682  0.6635  5.3175  0.8705  22.268  1.4898 22.647  1.9220 -0.3789234     2.431762  
1 1 1 -6  -23 5  o 24.748  1.2518 6.0385  0.5879  5.4982  0.7128  7.1885  1.0399  23.182  1.5374 26.314  1.9760 -3.131886      2.503636  
1 1 1 -6  -23 6  o 24.733  1.2477 6.3308  0.6120  6.5688  0.8245  6.0388  0.9133  25.306  1.6291 24.159  1.8902 1.147184       2.495338  
1 1 1 -6  -23 7  o 4.4915  1.4432 -0.0743 0.2142  -0.0359 0.2329  -0.2847 0.5452  3.7701  1.6438 5.2129  2.3726 -1.442780      2.886416  
1 1 1 -6  -23 8  o 9.0108  1.4344 1.0271  0.2345  1.2053  0.2691  0.4649  0.4779  10.899  1.2343 7.1223  2.5896 3.777089       2.868708  
1 1 1 -6  -23 9  o 10.355  1.4512 1.3200  0.2445  1.4780  0.2794  0.8038  0.5050  12.080  1.1564 8.6303  2.6622 3.449604       2.902483  
1 1 1 -6  -23 10 o 7.9088  1.4257 0.7646  0.2136  0.8770  0.2385  0.3095  0.4799  9.2908  1.2834 6.5267  2.5463 2.764166       2.851464  
1 1 1 -6  -23 11 o 5.4068  1.4853 0.1777  0.1913  0.1448  0.2133  0.3131  0.4325  4.4673  1.7080 6.3462  2.4304 -1.878908      2.970527  
1 1 1 -6  -23 12 o 14.379  1.0031 2.1509  0.2667  2.2267  0.3244  1.9928  0.4683  14.835  1.0934 13.923  1.6819 0.9119606      2.006114  
1 1 1 -6  -23 13 o 10.459  0.7905 1.1132  0.1642  1.1577  0.2224  1.0598  0.2435  10.699  1.0391 10.219  1.1915 0.4803457      1.580967  
1 1 1 -6  -23 14 o 19.357  0.9240 3.7839  0.3577  3.7839  0.3577  ?       ?       19.357  0.9240 ?       ?      ?              ?         
1 1 1 -6  -23 15 o 8.8850  1.1710 0.0000  0.0000  ?       ?       0.8031  0.2081  ?       ?      8.8850  1.1710 ?              ?         
1 1 1 -6  -23 16 o 18.574  0.8269 3.2373  0.2805  4.2187  0.5430  2.8801  0.3276  20.287  1.3384 16.860  0.9716 3.427092       1.653867  
1 1 1 -6  -23 17 o 10.867  0.7641 1.2560  0.1584  1.5392  0.2130  0.9053  0.2371  12.335  0.8633 9.3992  1.2610 2.935902       1.528226  
1 1 1 -6  -23 18 o 2.2503  0.7955 -0.4942 0.1391  -0.4221 0.1704  -0.6381 0.2408  2.0875  1.0385 2.4131  1.2053 -0.3256135     1.590968  
1 1 1 -6  -23 19 o 9.7746  0.8309 1.0150  0.1531  1.1131  0.1932  0.8495  0.2509  10.476  0.9221 9.0730  1.3824 1.403025       1.661767  
1 1 1 -6  -23 20 o 11.352  0.9462 1.3132  0.2148  1.3132  0.2148  ?       ?       11.352  0.9462 ?       ?      ?              ?         
1 1 1 -6  -23 21 o 7.2160  0.9841 0.4565  0.1390  0.1798  0.1679  1.0574  0.2475  4.3421  1.5394 10.090  1.2264 -5.747845      1.968180  
1 1 1 -6  -23 23 o 4.8148  1.8191 0.0000  0.0000  ?       ?       0.2042  0.2396  ?       ?      4.8148  1.8191 ?              ?         
1 1 1 -6  -23 24 o 5.1430  0.8490 0.1913  0.1531  0.6452  0.1844  -0.8153 0.2747  7.8536  1.1741 2.4324  1.2266 5.421271       1.697967  
1 1 1 -6  -23 25 o 2.6738  0.9153 -0.2899 0.1454  -0.1840 0.1725  -0.5500 0.2703  2.6116  1.2354 2.7360  1.3509 -0.1243987     1.830597  
1 1 1 -6  -23 26 o 6.0738  1.8038 0.2653  0.3632  0.5094  0.5881  0.1146  0.4619  6.8147  2.7628 5.3329  2.3199 1.481781       3.607635  
1 1 1 -6  -23 27 o 3.8814  1.1935 -0.1032 0.1643  -0.2459 0.1950  0.2454  0.3048  2.6469  1.2713 5.1158  2.0204 -2.468816      2.387030  
1 1 1 -6  -23 28 o 9.7603  1.0720 0.9996  0.2093  0.9996  0.2093  ?       ?       9.7603  1.0720 ?       ?      ?              ?         
1 1 1 -6  -23 29 o 3.5372  1.6761 0.0000  0.0000  ?       ?       -0.2625 0.3188  ?       ?      3.5372  1.6761 ?              ?         
1 1 1 -6  -22 1  o 36.596  1.5807 13.700  1.1570  13.700  1.1570  ?       ?       36.596  1.5807 ?       ?      ?              ?         
1 1 1 -6  -22 2  o 16.361  0.7340 2.2658  0.2088  1.8903  0.2353  3.6572  0.4529  13.708  0.8583 19.014  1.1910 -5.306068      1.468061  
1 1 1 -6  -22 3  o 29.768  1.2896 8.9785  0.7678  8.9785  0.7678  ?       ?       29.768  1.2896 ?       ?      ?              ?         
1 1 1 -6  -22 4  o 10.994  0.5864 1.2132  0.1288  1.2998  0.1861  1.1338  0.1784  11.370  0.8186 10.618  0.8399 0.7524633      1.172839  
1 1 1 -6  -22 5  o 20.617  0.9669 4.2820  0.3987  4.2820  0.3987  ?       ?       20.617  0.9669 ?       ?      ?              ?         
1 1 1 -6  -22 6  f 21.739  0.7362 4.7429  0.3172  4.6077  0.4184  4.9257  0.4863  21.387  0.9781 22.092  1.1007 -0.7043705     1.472443  
1 1 1 -6  -22 7  o 7.8413  0.6637 0.6077  0.1009  0.8519  0.1537  0.4228  0.1337  9.2060  0.8346 6.4767  1.0321 2.729313       1.327367  
1 1 1 -6  -22 8  o 9.6430  0.6233 0.9048  0.1182  0.7415  0.1524  1.1514  0.1873  8.5860  0.8876 10.700  0.8753 -2.113913      1.246571  
1 1 1 -6  -22 9  o 24.560  0.7879 6.0499  0.3841  5.7931  0.5083  6.3916  0.5863  23.967  1.0604 25.153  1.1655 -1.185492      1.575702  
1 1 1 -6  -22 10 o 8.0549  1.0423 0.0000  0.0000  ?       ?       0.6543  0.1679  ?       ?      8.0549  1.0423 ?              ?         
1 1 1 -6  -22 11 o 13.625  0.5919 1.8709  0.1605  1.9120  0.2178  1.8219  0.2374  13.793  0.7896 13.456  0.8820 0.3372087      1.183815  
1 1 1 -6  -22 12 o 4.7200  0.9217 0.1781  0.1029  0.0141  0.1324  0.4289  0.1636  3.0517  1.2814 6.3883  1.3252 -3.336663      1.843437  
1 1 1 -6  -22 13 o 11.424  0.6314 1.3428  0.1408  1.5063  0.1879  1.1333  0.2127  12.245  0.7673 10.604  1.0029 1.641265       1.262794  
1 1 1 -6  -22 14 o 7.0858  1.3986 0.0000  0.0000  ?       ?       0.5274  0.1912  ?       ?      7.0858  1.3986 ?              ?         
1 1 1 -6  -22 15 o 14.045  0.8125 1.9850  0.2282  1.9850  0.2282  ?       ?       14.045  0.8125 ?       ?      ?              ?         
1 1 1 -6  -22 16 o 15.931  0.9424 0.0000  0.0000  ?       ?       2.5601  0.3003  ?       ?      15.931  0.9424 ?              ?         
1 1 1 -6  -22 17 o 8.3083  1.0180 0.4406  0.1414  0.2147  0.1562  1.4683  0.3331  4.6266  1.4886 11.990  1.3892 -7.363478      2.036058  
1 1 1 -6  -22 18 o 14.210  0.8667 2.0857  0.2419  2.2453  0.3218  1.8782  0.3669  14.873  1.0819 13.547  1.3543 1.326582       1.733374  
1 1 1 -6  -22 19 o 13.998  0.8899 2.0118  0.2433  2.5962  0.3540  1.4885  0.3350  15.968  1.1085 12.029  1.3924 3.939217       1.779778  
1 1 1 -6  -22 20 o 2.9988  1.4180 0.0000  0.0000  ?       ?       -0.2548 0.2271  ?       ?      2.9988  1.4180 ?              ?         
1 1 1 -6  -22 21 o 8.1184  1.0224 0.8041  0.1455  1.0227  0.1816  0.4131  0.2430  10.044  0.9042 6.1926  1.8339 3.851539       2.044707  
1 1 1 -6  -22 22 o 5.6384  1.3751 0.3442  0.1539  0.3442  0.1539  ?       ?       5.6384  1.3751 ?       ?      ?              ?         
1 1 1 -6  -22 23 o 4.6167  1.1941 0.1804  0.1345  0.1448  0.1606  0.2637  0.2458  4.0567  1.4985 5.1767  1.8595 -1.119947      2.388134  
1 1 1 -6  -22 24 o 5.3846  0.7741 0.2597  0.1405  0.7325  0.1709  -0.7277 0.2470  8.4417  1.0123 2.3275  1.1715 6.114241       1.548285  
1 1 1 -6  -22 25 o 3.0966  0.9701 -0.1496 0.1432  0.0882  0.1686  -0.7662 0.2715  3.7303  1.4929 2.4628  1.2392 1.267455       1.940254  
1 1 1 -6  -22 26 o 2.3157  1.1318 -0.3095 0.1741  -0.3095 0.1741  ?       ?       2.3157  1.1318 ?       ?      ?              ?         
1 1 1 -6  -22 28 o 2.1543  1.0769 -0.5015 0.1943  -0.5015 0.1943  ?       ?       2.1543  1.0769 ?       ?      ?              ?         
1 1 1 -6  -22 29 o 8.0437  1.8935 0.6142  0.4236  1.7362  0.6750  -0.1149 0.5441  11.025  2.9870 5.0621  2.3280 5.963142       3.787038  
1 1 1 -6  -21 1  o 16.008  0.7662 2.5141  0.2419  2.1477  0.3129  3.0593  0.3816  14.597  1.0717 17.419  1.0954 -2.821748      1.532463  
1 1 1 -6  -21 2  o 19.653  0.7814 3.6889  0.2791  3.4301  0.3267  4.3881  0.5369  18.473  0.8842 20.833  1.2886 -2.360632      1.562776  
1 1 1 -6  -21 3  o 27.278  0.8655 7.5176  0.4720  7.7229  0.6638  7.3076  0.6711  27.660  1.2000 26.896  1.2477 0.7641621      1.731084  
1 1 1 -6  -21 4  o 36.425  1.5602 13.476  1.1366  13.476  1.1366  ?       ?       36.425  1.5602 ?       ?      ?              ?         
1 1 1 -6  -21 6  o 9.4472  0.8207 0.8961  0.1551  0.8961  0.1551  ?       ?       9.4472  0.8207 ?       ?      ?              ?         
1 1 1 -6  -21 7  o 5.0315  1.3163 0.2652  0.1340  0.2652  0.1340  ?       ?       5.0315  1.3163 ?       ?      ?              ?         
1 1 1 -6  -21 8  o 8.4277  0.6607 0.7149  0.1111  0.7310  0.1534  0.6971  0.1613  8.5295  0.8990 8.3260  0.9684 0.2034302      1.321356  
1 1 1 -6  -21 9  o 4.7182  0.9056 0.0921  0.1185  0.5110  0.1875  -0.1864 0.1529  6.9892  1.3907 2.4472  1.1602 4.541903       1.811107  
1 1 1 -6  -21 10 o 32.712  1.4140 10.830  0.9156  11.916  1.4224  10.061  1.1965  34.060  2.0880 31.365  1.9073 2.695257       2.828047  
1 1 1 -6  -21 11 o 8.7220  0.9126 0.7925  0.1487  0.7315  0.2422  0.8294  0.1883  8.3683  1.5016 9.0756  1.0374 -0.7073412     1.825113  
1 1 1 -6  -21 12 o 23.615  1.0538 5.6278  0.4955  5.9670  0.7437  5.3571  0.6645  24.241  1.5340 22.988  1.4452 1.252672       2.107539  
1 1 1 -6  -21 13 o 14.395  0.8469 2.0930  0.2436  1.9911  0.3442  2.1953  0.3449  14.041  1.2256 14.750  1.1692 -0.7086744     1.693824  
1 1 1 -6  -21 14 o 20.469  0.6844 4.1817  0.2779  3.9579  0.3667  4.4838  0.4261  19.836  0.9242 21.101  1.0096 -1.264835      1.368764  
1 1 1 -6  -21 15 o 7.6859  1.0123 0.5954  0.1556  0.5954  0.1556  ?       ?       7.6859  1.0123 ?       ?      ?              ?         
1 1 1 -6  -21 16 o 5.4807  1.6473 0.0000  0.0000  ?       ?       0.3102  0.1951  ?       ?      5.4807  1.6473 ?              ?         
1 1 1 -6  -21 17 o 19.045  0.6756 3.6004  0.2541  3.3340  0.3294  3.9914  0.3991  18.196  0.9053 19.894  1.0032 -1.697643      1.351227  
1 1 1 -6  -21 18 o 15.652  0.9247 0.0000  0.0000  ?       ?       2.4702  0.2895  ?       ?      15.652  0.9247 ?              ?         
1 1 1 -6  -21 19 o 13.873  1.0030 0.0000  0.0000  ?       ?       1.9451  0.2783  ?       ?      13.873  1.0030 ?              ?         
1 1 1 -6  -21 20 o 3.9549  1.0216 -0.0484 0.1221  -0.2339 0.1487  0.3351  0.2138  2.2518  1.0881 5.6579  1.7293 -3.406155      2.043140  
1 1 1 -6  -21 21 o 4.5026  1.1070 0.1953  0.1167  0.2202  0.1370  0.1295  0.2226  4.5976  1.3802 4.4077  1.7310 0.1899023      2.213923  
1 1 1 -6  -21 22 o 10.716  1.0903 1.2093  0.2018  2.3252  0.3146  0.4283  0.2632  15.117  1.0405 6.3148  1.9165 8.801800       2.180698  
1 1 1 -6  -21 23 o 10.668  0.8652 1.0550  0.1672  0.9181  0.1936  1.4554  0.3312  9.4891  1.0203 11.848  1.3977 -2.358596      1.730451  
1 1 1 -6  -21 24 o 2.5944  1.1773 -0.0681 0.1320  -0.0681 0.1320  ?       ?       2.5944  1.1773 ?       ?      ?              ?         
1 1 1 -6  -21 25 o 6.1252  1.1494 0.3992  0.1339  0.3708  0.1593  0.4675  0.2474  5.8203  1.3864 6.4301  1.8337 -0.6097617     2.298792  
1 1 1 -6  -21 26 o 7.7459  1.0236 0.6291  0.1388  0.6052  0.1624  0.6942  0.2676  7.6496  1.0612 7.8422  1.7508 -0.1925545     2.047296  
1 1 1 -6  -21 27 o 6.5417  1.1191 0.5355  0.1514  0.6718  0.1828  0.2368  0.2705  8.0230  1.1390 5.0604  1.9266 2.962604       2.238110  
1 1 1 -6  -21 28 o 3.4115  1.0823 -0.1456 0.1472  -0.2672 0.1790  0.1081  0.2586  2.4533  1.1869 4.3697  1.8102 -1.916417      2.164597  
1 1 1 -6  -21 29 o 6.1132  1.0425 0.4667  0.1537  0.7203  0.1930  0.0280  0.2539  8.2466  1.1704 3.9799  1.7255 4.266720       2.084997  
1 1 1 -6  -21 30 o 6.0074  1.5851 0.4149  0.1932  0.4149  0.1932  ?       ?       6.0074  1.5851 ?       ?      ?              ?         
1 1 1 -6  -21 31 o 8.7499  2.1857 1.1489  0.4676  1.8048  0.7878  0.7921  0.5810  10.183  3.3462 7.3172  2.8127 2.865587       4.371343  
1 1 1 -6  -20 1  o 13.105  0.8264 0.0000  0.0000  ?       ?       1.7235  0.2166  ?       ?      13.105  0.8264 ?              ?         
1 1 1 -6  -20 2  o 25.454  1.0891 6.6918  0.4988  6.8841  0.5934  6.2292  0.9205  26.156  1.1344 24.751  1.8596 1.404493       2.178262  
1 1 1 -6  -20 3  o 15.952  0.8105 2.5526  0.2586  2.5526  0.2586  ?       ?       15.952  0.8105 ?       ?      ?              ?         
1 1 1 -6  -20 4  o 26.037  1.1259 6.8197  0.5863  6.8197  0.5863  ?       ?       26.037  1.1259 ?       ?      ?              ?         
1 1 1 -6  -20 5  o 18.175  0.8750 3.3147  0.3181  3.3147  0.3181  ?       ?       18.175  0.8750 ?       ?      ?              ?         
1 1 1 -6  -20 6  o 33.882  1.0283 11.585  0.6967  11.791  0.9931  11.386  0.9777  34.178  1.4529 33.587  1.4555 0.5917473      2.056542  
1 1 1 -6  -20 7  o 33.441  1.0145 11.284  0.6785  11.386  0.9595  11.181  0.9596  33.594  1.4281 33.288  1.4413 0.3063202      2.029032  
1 1 1 -6  -20 8  o 37.953  1.1444 14.550  0.8676  14.207  1.1919  14.936  1.2652  37.485  1.5898 38.420  1.6466 -0.9349556     2.288812  
1 1 1 -6  -20 9  o 47.137  1.4180 22.617  1.3368  22.541  1.8808  22.695  1.9002  47.059  1.9984 47.214  2.0124 -0.1548653     2.836059  
1 1 1 -6  -20 10 o 25.192  0.7846 6.3701  0.3945  6.2032  0.5382  6.5639  0.5800  24.839  1.0833 25.544  1.1353 -0.7051182     1.569260  
1 1 1 -6  -20 11 o 30.718  0.9345 9.5112  0.5740  9.6812  0.8215  9.3490  0.8024  30.985  1.3257 30.451  1.3175 0.5347233      1.868991  
1 1 1 -6  -20 12 o 10.470  0.7678 1.0994  0.1608  1.0994  0.1608  ?       ?       10.470  0.7678 ?       ?      ?              ?         
1 1 1 -6  -20 13 o 46.972  1.4168 22.502  1.3309  22.364  1.8680  22.645  1.8966  46.829  1.9945 47.114  2.0128 -0.2851753     2.833620  
1 1 1 -6  -20 14 o 26.216  0.8172 6.9151  0.4281  7.1402  0.6217  6.7122  0.5904  26.619  1.1678 25.813  1.1436 0.8060951      1.634492  
1 1 1 -6  -20 15 o 19.773  0.6684 3.9277  0.2642  4.0816  0.3813  3.7856  0.3663  20.145  0.9464 19.401  0.9441 0.7440701      1.336755  
1 1 1 -6  -20 17 o 26.746  1.2273 7.2865  0.6551  7.5927  0.9649  7.0247  0.8923  27.255  1.7702 26.238  1.7004 1.017303       2.454563  
1 1 1 -6  -20 18 o 23.212  1.1366 5.0932  0.5002  6.8343  0.8996  4.3139  0.6019  25.830  1.7413 20.594  1.4612 5.235943       2.273182  
1 1 1 -6  -20 19 o 8.9537  1.9720 0.0000  0.0000  ?       ?       0.8584  0.3436  ?       ?      8.9537  1.9720 ?              ?         
1 1 1 -6  -20 20 o 13.331  0.6664 1.7902  0.1752  2.2110  0.2556  1.4173  0.2407  14.816  0.8627 11.846  1.0158 2.970418       1.332701  
1 1 1 -6  -20 21 o 10.682  1.0472 0.0000  0.0000  ?       ?       1.1552  0.2237  ?       ?      10.682  1.0472 ?              ?         
1 1 1 -6  -20 22 o 10.585  1.1306 0.0000  0.0000  ?       ?       1.1403  0.2393  ?       ?      10.585  1.1306 ?              ?         
1 1 1 -6  -20 24 o 7.9100  0.8635 0.5741  0.1274  0.4667  0.1505  0.8458  0.2393  6.7592  1.1131 9.0607  1.3203 -2.301570      1.726915  
1 1 1 -6  -20 25 o 5.2226  1.9321 0.0000  0.0000  ?       ?       0.2549  0.2673  ?       ?      5.2226  1.9321 ?              ?         
1 1 1 -6  -20 26 o 15.956  0.8926 2.6605  0.2817  3.1989  0.4095  2.1767  0.3882  17.538  1.1676 14.374  1.3505 3.164131       1.785209  
1 1 1 -6  -20 27 o 11.121  0.9555 1.2708  0.2125  1.2708  0.2125  ?       ?       11.121  0.9555 ?       ?      ?              ?         
1 1 1 -6  -20 28 o 5.1355  1.1469 0.1526  0.1345  0.0028  0.1561  0.5841  0.2649  3.1583  1.3609 7.1126  1.8465 -3.954231      2.293776  
1 1 1 -6  -20 30 o 13.067  1.0144 1.7886  0.2651  1.7886  0.2651  ?       ?       13.067  1.0144 ?       ?      ?              ?         
1 1 1 -6  -20 31 o 5.2197  1.1208 0.3241  0.1528  0.4985  0.1876  -0.0194 0.2633  6.6098  1.4579 3.8296  1.7027 2.780240       2.241588  
1 1 1 -6  -20 32 o 8.4008  1.1485 0.7562  0.1930  0.7562  0.1930  ?       ?       8.4008  1.1485 ?       ?      ?              ?         
1 1 1 -6  -19 1  o 15.560  0.6117 2.4319  0.1899  2.6204  0.2686  2.2434  0.2685  16.165  0.8308 14.954  0.8979 1.211273       1.223309  
1 1 1 -6  -19 2  o 39.119  1.6603 15.458  1.2990  15.458  1.2990  ?       ?       39.119  1.6603 ?       ?      ?              ?         
1 1 1 -6  -19 3  f 41.491  1.2527 17.398  1.0391  17.322  1.4485  17.479  1.4914  41.403  1.7493 41.578  1.7935 -0.1751175     2.505371  
1 1 1 -6  -19 4  o 34.443  1.4631 11.946  1.0079  11.946  1.0079  ?       ?       34.443  1.4631 ?       ?      ?              ?         
1 1 1 -6  -19 5  o 31.828  0.9660 10.188  0.6149  10.358  0.8735  10.021  0.8657  32.091  1.3609 31.564  1.3713 0.5272560      1.931987  
1 1 1 -6  -19 6  o 42.644  1.2759 18.365  1.0881  18.366  1.5341  18.365  1.5437  42.646  1.7986 42.641  1.8101 0.4138947E-02  2.551775  
1 1 1 -6  -19 7  o 21.032  0.6780 4.4031  0.2831  4.1855  0.3745  4.6932  0.4323  20.433  0.9164 21.631  0.9993 -1.198570      1.355917  
1 1 1 -6  -19 8  o 37.618  1.1299 14.261  0.8501  14.288  1.2009  14.235  1.2034  37.654  1.5947 37.582  1.6011 0.7146835E-01  2.259777  
1 1 1 -6  -19 9  o 31.692  0.9619 10.056  0.6075  9.5988  0.8186  10.617  0.9064  30.898  1.3247 32.485  1.3951 -1.587868      1.923839  
1 1 1 -6  -19 11 o 38.803  1.1632 15.195  0.9026  15.342  1.2851  15.051  1.2680  38.987  1.6482 38.618  1.6417 0.3696709      2.326302  
1 1 1 -6  -19 12 o 27.683  0.8475 7.6606  0.4670  7.2858  0.6251  8.1340  0.7026  26.926  1.1608 28.441  1.2352 -1.514900      1.695082  
1 1 1 -6  -19 13 o 23.743  0.7502 5.6623  0.3562  5.7517  0.5050  5.5737  0.5026  23.930  1.0551 23.556  1.0669 0.3742619      1.500477  
1 1 1 -6  -19 14 o 13.440  0.5710 1.7083  0.1479  1.4522  0.1817  2.2106  0.2544  12.035  0.7547 14.844  0.8570 -2.808492      1.141973  
1 1 1 -6  -19 15 o 22.390  0.7214 5.0331  0.3228  4.9152  0.4460  5.1629  0.4678  22.116  1.0082 22.664  1.0321 -0.5478878     1.442786  
1 1 1 -6  -19 16 o 38.733  1.4541 15.450  1.0716  14.877  1.7999  15.765  1.3337  38.042  2.3658 39.423  1.6915 -1.381840      2.908229  
1 1 1 -6  -19 17 o 32.571  0.9999 10.728  0.6509  11.002  0.9418  10.478  0.9005  32.965  1.4286 32.178  1.3993 0.7874336      1.999706  
1 1 1 -6  -19 18 o 8.7866  0.7282 0.7937  0.1223  0.8386  0.1545  0.7185  0.2001  9.1359  0.8457 8.4373  1.1856 0.6986275      1.456348  
1 1 1 -6  -19 19 o 23.184  0.7634 5.4041  0.3534  5.7383  0.5170  5.1108  0.4843  23.854  1.0836 22.514  1.0755 1.340782       1.526705  
1 1 1 -6  -19 20 f 7.9908  0.8619 0.7111  0.1238  0.9401  0.1657  0.4217  0.1862  9.6676  0.8568 6.3139  1.4958 3.353698       1.723831  
1 1 1 -6  -19 21 o 8.6622  1.4577 0.8260  0.2725  0.3543  0.4032  1.2223  0.3696  6.4131  2.3730 10.911  1.6936 -4.498196      2.915385  
1 1 1 -6  -19 22 o 23.846  1.2204 5.8567  0.5811  5.4272  0.8100  6.3123  0.8342  22.928  1.7664 24.763  1.6844 -1.834150      2.440780  
1 1 1 -6  -19 23 o 6.7059  0.9937 0.4931  0.1210  0.5298  0.1450  0.4090  0.2195  7.2315  1.0022 6.1804  1.7162 1.051124       1.987393  
1 1 1 -6  -19 24 o 6.2980  1.1896 0.4181  0.1444  0.4181  0.1444  ?       ?       6.2980  1.1896 ?       ?      ?              ?         
1 1 1 -6  -19 25 o 8.8776  1.3121 0.0000  0.0000  ?       ?       0.8111  0.2330  ?       ?      8.8776  1.3121 ?              ?         
1 1 1 -6  -19 28 o 3.0972  1.0200 -0.1193 0.1385  -0.0538 0.1579  -0.3384 0.2888  2.9249  1.3090 3.2696  1.5646 -0.3446074     2.040008  
1 1 1 -6  -19 29 o 8.9732  1.0515 0.8358  0.1887  0.8358  0.1887  ?       ?       8.9732  1.0515 ?       ?      ?              ?         
1 1 1 -6  -19 30 o 5.6759  1.1804 0.3887  0.1490  0.4766  0.1799  0.1969  0.2659  6.5475  1.4142 4.8043  1.8904 1.743218       2.360773  
1 1 1 -6  -19 31 o 3.7254  1.1019 0.0466  0.1467  0.1594  0.1770  -0.2012 0.2624  4.1419  1.5639 3.3088  1.5528 0.8330865      2.203860  
1 1 1 -6  -19 32 o 8.7181  1.5645 0.0000  0.0000  ?       ?       0.8759  0.2629  ?       ?      8.7181  1.5645 ?              ?         
1 1 1 -6  -18 1  o 35.507  2.1415 12.771  1.5208  12.771  1.5208  ?       ?       35.507  2.1415 ?       ?      ?              ?         
1 1 1 -6  -18 2  o 57.061  2.4617 33.607  2.8093  33.667  3.9613  33.546  3.9847  57.119  3.4676 57.002  3.4952 0.1168518      4.923487  
1 1 1 -6  -18 3  o 20.131  1.0598 4.1117  0.4228  4.5793  0.5848  3.5999  0.6119  21.350  1.3696 18.912  1.6176 2.437597       2.119594  
1 1 1 -6  -18 4  o 54.001  2.3186 29.567  2.4843  32.400  3.8145  27.479  3.2739  56.177  3.3951 51.825  3.1586 4.351383       4.637182  
1 1 1 -6  -18 5  f 56.162  2.4046 31.997  2.6770  29.867  3.5160  34.934  4.1291  54.022  3.2542 58.303  3.5411 -4.280098      4.809285  
1 1 1 -6  -18 6  o 39.180  1.6790 14.796  1.2642  13.062  1.5506  18.233  2.1832  35.962  2.1560 42.399  2.5745 -6.437378      3.358037  
1 1 1 -6  -18 7  o 26.964  1.2035 6.2399  0.5711  5.2312  0.6479  9.7540  1.2094  22.823  1.4195 31.106  1.9440 -8.283201      2.407061  
1 1 1 -6  -18 8  o 48.743  2.0750 24.179  2.0209  23.655  2.7874  24.760  2.9343  48.200  2.8916 49.287  2.9767 -1.086903      4.149949  
1 1 1 -6  -18 9  o 6.8528  1.2086 0.4843  0.1507  0.4841  0.1752  0.4851  0.2956  6.8288  1.3299 6.8767  2.0186 -0.4793549E-01 2.417290  
1 1 1 -6  -18 10 o 41.218  1.7533 17.201  1.4432  17.903  2.1122  16.587  1.9766  41.995  2.5148 40.440  2.4439 1.555107       3.506643  
1 1 1 -6  -18 11 o 47.277  1.4161 22.574  1.3386  22.284  1.8690  22.880  1.9183  46.969  1.9896 47.586  2.0156 -0.6171150     2.832146  
1 1 1 -6  -18 12 o 27.942  0.8570 7.8382  0.4788  7.8041  0.6703  7.8738  0.6842  27.881  1.2021 28.003  1.2217 -0.1223831     1.713924  
1 1 1 -6  -18 13 o 20.493  0.6745 4.1608  0.2742  3.8384  0.3610  4.6008  0.4217  19.568  0.9224 21.419  0.9844 -1.851536      1.349041  
1 1 1 -6  -18 14 o 19.815  0.6580 3.9355  0.2606  3.8979  0.3607  3.9764  0.3768  19.717  0.9148 19.912  0.9461 -0.1956158     1.316009  
1 1 1 -6  -18 15 o 24.011  0.7741 5.7087  0.3682  5.2331  0.4818  6.3763  0.5709  22.830  1.0552 25.193  1.1330 -2.362837      1.548297  
1 1 1 -6  -18 16 o 40.424  1.5055 16.779  1.1580  16.200  1.9468  17.095  1.4405  39.761  2.4481 41.087  1.7530 -1.326103      3.011026  
1 1 1 -6  -18 17 o 39.124  1.1838 15.509  0.9262  15.657  1.3211  15.366  1.2989  39.306  1.6806 38.943  1.6678 0.3633690      2.367629  
1 1 1 -6  -18 18 o 25.459  0.8174 6.5219  0.4161  6.3395  0.5809  6.7140  0.5962  25.094  1.1575 25.825  1.1544 -0.7310085     1.634762  
1 1 1 -6  -18 19 o 19.186  0.9306 3.7012  0.3571  3.7012  0.3571  ?       ?       19.186  0.9306 ?       ?      ?              ?         
1 1 1 -6  -18 20 o 18.122  0.6701 3.3011  0.2425  3.3502  0.3536  3.2575  0.3332  18.247  0.9689 17.997  0.9258 0.2495918      1.340115  
1 1 1 -6  -18 21 o 23.466  0.7839 5.5543  0.3677  5.3542  0.5102  5.7705  0.5303  23.027  1.1079 23.905  1.1093 -0.8781147     1.567784  
1 1 1 -6  -18 22 o 16.155  0.9537 0.0000  0.0000  ?       ?       2.6302  0.3081  ?       ?      16.155  0.9537 ?              ?         
1 1 1 -6  -18 23 o 11.136  0.7136 1.2900  0.1537  1.5891  0.2116  0.9554  0.2238  12.561  0.8421 9.7099  1.1523 2.851346       1.427193  
1 1 1 -6  -18 24 o 7.4419  1.2773 0.7942  0.2210  -0.5373 0.5650  1.0346  0.2401  4.8036  2.2602 10.080  1.1908 -5.276561      2.554685  
1 1 1 -6  -18 25 o 11.201  1.8246 1.4655  0.3981  1.2344  0.6195  1.6281  0.5197  10.264  2.8936 12.138  2.2234 -1.873727      3.649202  
1 1 1 -6  -18 26 o 15.028  1.0539 0.0000  0.0000  ?       ?       2.3016  0.3168  ?       ?      15.028  1.0539 ?              ?         
1 1 1 -6  -18 27 o 7.6548  0.9519 0.6785  0.1303  0.8021  0.1633  0.4615  0.2163  8.8607  0.9212 6.4490  1.6660 2.411679       1.903757  
1 1 1 -6  -18 29 o 6.4120  1.8093 0.0000  0.0000  ?       ?       0.4702  0.2421  ?       ?      6.4120  1.8093 ?              ?         
1 1 1 -6  -18 30 o 6.1770  2.0176 0.0000  0.0000  ?       ?       0.4400  0.2864  ?       ?      6.1770  2.0176 ?              ?         
1 1 1 -6  -18 31 o 10.972  1.0662 1.2578  0.2340  1.2578  0.2340  ?       ?       10.972  1.0662 ?       ?      ?              ?         
1 1 1 -6  -18 32 o 8.1812  1.1606 0.7065  0.1899  0.7065  0.1899  ?       ?       8.1812  1.1606 ?       ?      ?              ?         
1 1 1 -6  -18 33 o 7.1035  1.1090 0.4994  0.1415  0.3769  0.1647  0.8436  0.2761  5.7305  1.4382 8.4766  1.6886 -2.746086      2.218066  
1 1 1 -6  -17 1  o 30.981  1.2426 8.7636  0.6292  8.1806  0.6990  11.255  1.4450  28.561  1.2237 33.400  2.1631 -4.838728      2.485236  
1 1 1 -6  -17 2  o 35.514  1.0702 12.664  0.7601  12.772  1.0746  12.556  1.0754  35.666  1.5064 35.361  1.5205 0.3041077      2.140412  
1 1 1 -6  -17 3  o 11.190  0.7619 1.2533  0.1705  1.2533  0.1705  ?       ?       11.190  0.7619 ?       ?      ?              ?         
1 1 1 -6  -17 4  o 59.307  1.7617 35.517  2.0896  35.672  2.9639  35.364  2.9465  59.435  2.4934 59.179  2.4895 0.2561150      3.523428  
1 1 1 -6  -17 5  o 18.587  0.6206 3.4598  0.2306  3.4935  0.3212  3.4239  0.3311  18.681  0.8598 18.493  0.8951 0.1879387      1.241210  
1 1 1 -6  -17 6  o 19.851  0.6586 3.9483  0.2612  4.0054  0.3621  3.8863  0.3770  20.002  0.9053 19.701  0.9569 0.3009644      1.317284  
1 1 1 -6  -17 7  o 60.004  1.7808 36.316  2.1360  35.684  2.9640  36.998  3.0808  59.468  2.4921 60.541  2.5444 -1.072769      3.561578  
1 1 1 -6  -17 8  o 45.305  1.3455 20.623  1.2185  21.067  1.7575  20.212  1.6909  45.772  1.9199 44.839  1.8856 0.9334412      2.690953  
1 1 1 -6  -17 9  o 38.745  1.1545 15.068  0.8943  15.336  1.2845  14.816  1.2460  39.078  1.6435 38.412  1.6218 0.6653633      2.309012  
1 1 1 -6  -17 10 o 43.998  1.3122 19.471  1.1547  19.534  1.6365  19.408  1.6296  44.070  1.8567 43.927  1.8549 0.1423683      2.624460  
1 1 1 -6  -17 11 o 15.829  0.5897 2.5060  0.1861  2.4752  0.2526  2.5425  0.2753  15.724  0.8032 15.935  0.8637 -0.2109032     1.179490  
1 1 1 -6  -17 12 o 49.440  1.4713 24.645  1.4548  24.667  2.0584  24.622  2.0564  49.463  2.0808 49.418  2.0806 0.4500961E-01  2.942522  
1 1 1 -6  -17 13 o 20.298  0.9949 0.0000  0.0000  ?       ?       4.1289  0.4039  ?       ?      20.298  0.9949 ?              ?         
1 1 1 -6  -17 14 f 60.310  2.5918 37.568  3.1255  38.064  4.4769  37.096  4.3655  60.686  3.6885 59.934  3.6419 0.7523155      5.183502  
1 1 1 -6  -17 15 o 45.613  1.9417 21.240  1.7711  21.081  2.4817  21.404  2.5285  45.445  2.7304 45.781  2.7615 -0.3358574     3.883433  
1 1 1 -6  -17 16 f 19.189  0.7797 3.6300  0.2872  3.9282  0.4874  3.4713  0.3556  19.773  1.2324 18.605  0.9555 1.168287       1.559455  
1 1 1 -6  -17 17 o 33.477  1.0201 11.282  0.6825  11.548  0.9875  11.039  0.9444  33.853  1.4586 33.102  1.4264 0.7503319      2.040148  
1 1 1 -6  -17 18 o 39.039  1.1814 15.421  0.9223  15.586  1.3164  15.261  1.2927  39.243  1.6772 38.835  1.6643 0.4077530      2.362870  
1 1 1 -6  -17 19 o 19.172  0.7082 3.6794  0.2710  3.9112  0.3996  3.4822  0.3686  19.728  1.0129 18.617  0.9901 1.111387       1.416393  
1 1 1 -6  -17 20 o 17.199  0.6492 2.9663  0.2230  3.1909  0.3231  2.7620  0.3082  17.820  0.9065 16.578  0.9296 1.242710       1.298452  
1 1 1 -6  -17 21 o 35.451  1.0981 12.758  0.7783  12.441  1.0817  13.099  1.1205  34.997  1.5455 35.905  1.5604 -0.9087791     2.196197  
1 1 1 -6  -17 22 o 19.719  0.7121 3.8769  0.2792  4.3167  0.4242  3.5408  0.3708  20.692  1.0249 18.746  0.9890 1.946644       1.424288  
1 1 1 -6  -17 23 o 22.073  0.7971 4.8667  0.3494  5.4161  0.5344  4.4565  0.4617  23.143  1.1546 21.004  1.0992 2.139229       1.594120  
1 1 1 -6  -17 24 f 12.261  0.9765 0.0000  0.0000  ?       ?       1.5176  0.2395  ?       ?      12.261  0.9765 ?              ?         
1 1 1 -6  -17 25 o 11.681  0.9799 0.0000  0.0000  ?       ?       1.3817  0.2289  ?       ?      11.681  0.9799 ?              ?         
1 1 1 -6  -17 26 o 7.4529  0.8410 0.3446  0.1064  0.1184  0.1184  1.2938  0.2426  3.6362  1.2924 11.270  1.0765 -7.633492      1.682020  
1 1 1 -6  -17 27 o 7.1478  1.8976 0.4781  0.3904  0.0456  0.6408  0.7332  0.4922  6.2323  2.7218 8.0634  2.6450 -1.831059      3.795289  
1 1 1 -6  -17 28 o 3.2833  1.4976 0.0000  0.0000  ?       ?       -0.1199 0.2197  ?       ?      3.2833  1.4976 ?              ?         
1 1 1 -6  -17 30 o 7.5917  1.5772 0.0000  0.0000  ?       ?       0.6431  0.2315  ?       ?      7.5917  1.5772 ?              ?         
1 1 1 -6  -17 32 o 5.7784  2.0019 0.0000  0.0000  ?       ?       0.3910  0.2826  ?       ?      5.7784  2.0019 ?              ?         
1 1 1 -6  -17 33 o 8.0355  1.1436 0.6904  0.1838  0.6904  0.1838  ?       ?       8.0355  1.1436 ?       ?      ?              ?         
1 1 1 -6  -16 1  o 29.363  1.2447 8.5458  0.7242  7.9033  0.9496  9.4394  1.1198  28.064  1.6918 30.661  1.8261 -2.597496      2.489370  
1 1 1 -6  -16 2  o 66.083  2.7933 44.415  3.6906  45.059  5.3006  43.808  5.1416  66.538  3.9831 65.627  3.9173 0.9110641      5.586640  
1 1 1 -6  -16 3  o 33.922  1.4274 11.553  0.9682  11.392  1.3538  11.723  1.3852  33.680  2.0098 34.164  2.0274 -0.4841957     2.854726  
1 1 1 -6  -16 4  o 32.559  1.3717 10.617  0.8917  10.238  1.2191  11.053  1.3078  31.938  1.9085 33.180  1.9708 -1.242546      2.743392  
1 1 1 -6  -16 5  o 47.324  1.9854 22.560  1.8783  22.961  2.7043  22.187  2.6108  47.727  2.8332 46.922  2.7820 0.8051758      3.970706  
1 1 1 -6  -16 6  o 43.978  1.8449 19.413  1.6188  20.291  2.3905  18.669  2.2001  44.888  2.6627 43.069  2.5542 1.819099       3.689712  
1 1 1 -6  -16 7  o 21.113  0.9396 4.3844  0.3919  3.9775  0.5081  4.9819  0.6157  19.927  1.2749 22.299  1.3805 -2.371605      1.879108  
1 1 1 -6  -16 8  o 40.065  1.1928 16.056  0.9540  16.767  1.4021  15.443  1.3019  40.887  1.7146 39.243  1.6588 1.643551       2.385663  
1 1 1 -6  -16 9  o 11.260  0.5633 1.2711  0.1265  1.3761  0.1787  1.1656  0.1791  11.727  0.7619 10.792  0.8300 0.9348059      1.126652  
1 1 1 -6  -16 10 o 11.304  0.5784 1.2780  0.1296  1.2725  0.1721  1.2852  0.1971  11.277  0.7630 11.332  0.8696 -0.5488968E-01 1.156882  
1 1 1 -6  -16 11 o 14.792  0.5720 2.1905  0.1690  2.3369  0.2404  2.0475  0.2376  15.281  0.7866 14.303  0.8306 0.9779854      1.143963  
1 1 1 -6  -16 12 o 33.522  1.0091 11.265  0.6765  11.383  0.9676  11.153  0.9461  33.692  1.4359 33.352  1.4184 0.3403168      2.018292  
1 1 1 -6  -16 13 o 28.482  0.8744 8.1217  0.4976  8.3557  0.7228  7.9110  0.6861  28.871  1.2519 28.094  1.2210 0.7771282      1.748729  
1 1 1 -6  -16 14 o 26.803  0.8257 7.2017  0.4426  7.2178  0.6247  7.1855  0.6273  26.834  1.1640 26.773  1.1715 0.6049919E-01  1.651464  
1 1 1 -6  -16 15 o 45.346  1.3593 20.682  1.2311  21.337  1.7981  20.103  1.6890  46.015  1.9537 44.676  1.8903 1.339294       2.718525  
1 1 1 -6  -16 16 o 49.287  1.4728 24.548  1.4518  24.518  2.0500  24.578  2.0562  49.257  2.0810 49.316  2.0847 -0.5917358E-01 2.945590  
1 1 1 -6  -16 17 f 20.647  0.7265 4.2606  0.2993  4.4908  0.4424  4.0663  0.4064  21.159  1.0453 20.136  1.0092 1.022673       1.453010  
1 1 1 -6  -16 18 o 23.650  1.0331 5.5162  0.4823  6.3615  0.7607  4.9480  0.6236  25.127  1.5137 22.172  1.4064 2.955366       2.066213  
1 1 1 -6  -16 19 o 9.0755  0.8119 0.8970  0.1330  1.1263  0.1761  0.5930  0.2028  10.598  0.8309 7.5529  1.3952 3.045259       1.623850  
1 1 1 -6  -16 20 o 14.177  0.8735 0.0000  0.0000  ?       ?       2.0171  0.2477  ?       ?      14.177  0.8735 ?              ?         
1 1 1 -6  -16 21 o 20.110  0.7214 4.0520  0.2895  3.7132  0.3968  4.4378  0.4234  19.213  1.0326 21.007  1.0077 -1.794218      1.442780  
1 1 1 -6  -16 22 o 6.1387  1.4281 0.0000  0.0000  ?       ?       0.3969  0.1722  ?       ?      6.1387  1.4281 ?              ?         
1 1 1 -6  -16 23 f 26.238  0.8551 6.8856  0.4453  7.5775  0.6834  6.3752  0.5870  27.361  1.2488 25.116  1.1685 2.245518       1.710243  
1 1 1 -6  -16 24 o 4.3378  1.2327 0.1955  0.1120  0.1955  0.1120  ?       ?       4.3378  1.2327 ?       ?      ?              ?         
1 1 1 -6  -16 27 o 5.8851  0.9843 0.3583  0.1092  0.3312  0.1336  0.4129  0.1896  5.5812  1.2299 6.1889  1.5372 -0.6076870     1.968625  
1 1 1 -6  -16 28 o 9.4618  1.1968 0.0000  0.0000  ?       ?       0.9233  0.2265  ?       ?      9.4618  1.1968 ?              ?         
1 1 1 -6  -16 29 o 5.2599  1.7327 -0.3090 0.4453  -0.5799 0.7007  -0.1255 0.5767  5.1435  2.4556 5.3763  2.4452 -0.2327576     3.465366  
1 1 1 -6  -16 30 o 3.9727  0.9996 0.1087  0.1253  0.2762  0.1516  -0.2527 0.2226  5.0271  1.4359 2.9182  1.3910 2.108922       1.999231  
1 1 1 -6  -16 31 o 7.0199  1.1499 0.5154  0.1614  0.5154  0.1614  ?       ?       7.0199  1.1499 ?       ?      ?              ?         
1 1 1 -6  -16 32 o 7.8328  1.6602 0.0000  0.0000  ?       ?       0.6988  0.2522  ?       ?      7.8328  1.6602 ?              ?         
1 1 1 -6  -16 33 o 10.678  0.8572 1.1677  0.1742  1.0787  0.2125  1.3501  0.3042  10.157  1.0462 11.198  1.3582 -1.040638      1.714450  
1 1 1 -6  -16 34 o 7.4938  1.1240 0.5986  0.1685  0.5986  0.1685  ?       ?       7.4938  1.1240 ?       ?      ?              ?         
1 1 1 -6  -15 1  o 52.405  1.5564 27.568  1.6305  27.185  2.2648  27.979  2.3492  52.030  2.1765 52.779  2.2255 -0.7488289     3.112830  
1 1 1 -6  -15 2  f 66.651  1.9744 44.598  2.6267  43.105  3.5816  46.335  3.8637  65.455  2.7359 67.847  2.8474 -2.391251      3.948788  
1 1 1 -6  -15 3  o 119.859 3.5887 146.422 8.6028  146.888 12.182  145.959 12.150  120.049 5.0738 119.668 5.0767 0.3812714      7.177469  
1 1 1 -6  -15 4  o 64.594  1.9110 41.805  2.4628  43.768  3.6385  40.144  3.3458  65.983  2.7571 63.206  2.6468 2.777718       3.821934  
1 1 1 -6  -15 5  o 23.883  0.7481 5.6935  0.3568  6.0054  0.5212  5.4183  0.4896  24.497  1.0639 23.269  1.0520 1.228128       1.496165  
1 1 1 -6  -15 6  o 88.045  2.6145 78.118  4.5998  80.501  6.6803  75.971  6.3428  89.311  3.7399 86.780  3.6546 2.531334       5.229043  
1 1 1 -6  -15 7  o 23.171  0.7208 5.3569  0.3332  5.1652  0.4522  5.5845  0.4928  22.719  0.9953 23.623  1.0430 -0.9035301     1.441633  
1 1 1 -6  -15 8  o 22.653  0.9955 5.1351  0.4510  5.1351  0.4510  ?       ?       22.653  0.9955 ?       ?      ?              ?         
1 1 1 -6  -15 9  o 56.704  1.6747 32.278  1.8987  32.763  2.7238  31.819  2.6482  57.117  2.3844 56.291  2.3523 0.8260307      3.349381  
1 1 1 -6  -15 10 o 63.225  1.8708 40.202  2.3655  40.475  3.3625  39.934  3.3285  63.438  2.6502 63.013  2.6411 0.4248619      3.741540  
1 1 1 -6  -15 11 o 99.688  4.2728 102.416 8.5050  106.254 12.465  99.073  11.634  101.376 6.1478 98.000  5.9357 3.376289       8.545630  
1 1 1 -6  -15 12 o 61.923  2.6151 38.634  3.2240  41.138  4.8456  36.644  4.3187  63.690  3.8040 60.157  3.5896 3.533222       5.230248  
1 1 1 -6  -15 13 o 44.908  1.9011 20.322  1.7074  20.194  2.4026  20.452  2.4268  44.766  2.6835 45.050  2.6935 -0.2839699     3.802142  
1 1 1 -6  -15 14 o 26.672  0.8297 7.1188  0.4423  7.3375  0.6392  6.9178  0.6128  27.065  1.1808 26.280  1.1659 0.7848492      1.659427  
1 1 1 -6  -15 15 f 15.316  0.9144 0.0000  0.0000  ?       ?       2.3486  0.2801  ?       ?      15.316  0.9144 ?              ?         
1 1 1 -6  -15 16 o 20.987  0.7125 4.2836  0.2942  5.1660  0.4708  3.7185  0.3768  22.707  1.0367 19.267  0.9777 3.439920       1.425001  
1 1 1 -6  -15 17 o 44.394  1.3317 19.859  1.1824  19.813  1.6705  19.905  1.6738  44.343  1.8837 44.445  1.8830 -0.1023483     2.663421  
1 1 1 -6  -15 18 o 24.120  0.7949 5.7213  0.3790  6.6247  0.5938  5.1002  0.4923  25.692  1.1556 22.548  1.0918 3.144751       1.589791  
1 1 1 -6  -15 19 o 11.401  0.5974 1.2122  0.1302  1.0137  0.1583  1.6279  0.2291  10.059  0.7870 12.743  0.8990 -2.684237      1.194779  
1 1 1 -6  -15 20 o 3.0295  1.3437 0.0000  0.0000  ?       ?       -0.0589 0.1627  ?       ?      3.0295  1.3437 ?              ?         
1 1 1 -6  -15 21 o 20.644  0.9111 4.1260  0.3636  3.6838  0.4503  4.9545  0.6164  19.130  1.1770 22.157  1.3909 -3.026756      1.822127  
1 1 1 -6  -15 22 o 19.369  0.8645 3.7565  0.3337  4.1130  0.4984  3.4668  0.4492  20.195  1.2339 18.543  1.2113 1.651434       1.729027  
1 1 1 -6  -15 23 o 26.642  0.8697 7.1694  0.4633  7.1230  0.6584  7.2149  0.6521  26.554  1.2398 26.729  1.2199 -0.1750679     1.739308  
1 1 1 -6  -15 25 o 11.063  0.6985 1.2294  0.1510  1.6163  0.2235  0.9043  0.2049  12.667  0.8822 9.4579  1.0831 3.209357       1.396910  
1 1 1 -6  -15 26 o 13.072  0.6617 1.7146  0.1713  2.0786  0.2527  1.4053  0.2330  14.354  0.8803 11.789  0.9880 2.565320       1.323330  
1 1 1 -6  -15 27 o 16.022  0.9352 2.6011  0.2997  2.6011  0.2997  ?       ?       16.022  0.9352 ?       ?      ?              ?         
1 1 1 -6  -15 28 o 14.329  0.7327 2.0223  0.2065  2.5125  0.3299  1.7064  0.2648  15.707  1.0500 12.951  1.0222 2.756536       1.465441  
1 1 1 -6  -15 29 o 2.5854  0.8544 -0.1535 0.1125  -0.0544 0.1386  -0.3452 0.1927  2.7303  1.2241 2.4405  1.1923 0.2897949      1.708831  
1 1 1 -6  -15 30 o 10.772  1.1156 0.0000  0.0000  ?       ?       1.1993  0.2404  ?       ?      10.772  1.1156 ?              ?         
1 1 1 -6  -15 31 o 5.4308  1.8231 -0.4533 0.5275  -0.5432 0.8350  -0.3935 0.6805  5.6056  2.6772 5.2561  2.4752 0.3495398      3.646119  
1 1 1 -6  -15 32 o 2.5832  1.2723 0.0000  0.0000  ?       ?       -0.4304 0.2286  ?       ?      2.5832  1.2723 ?              ?         
1 1 1 -6  -15 33 o 2.5415  1.2080 -0.1792 0.1667  -0.1792 0.1667  ?       ?       2.5415  1.2080 ?       ?      ?              ?         
1 1 1 -6  -15 34 o 5.8537  0.9063 0.4186  0.1460  0.7857  0.1840  -0.2054 0.2399  8.6039  1.0691 3.1034  1.4638 5.500481       1.812661  
1 1 1 -6  -14 1  o 66.584  1.9677 44.524  2.6200  45.041  3.7433  44.029  3.6684  66.961  2.7951 66.207  2.7704 0.7539368      3.935499  
1 1 1 -6  -14 2  o 37.638  1.1276 14.171  0.8483  14.659  1.2259  13.723  1.1751  38.258  1.6021 37.018  1.5872 1.240505       2.255187  
1 1 1 -6  -14 3  o 64.458  1.9022 41.702  2.4511  42.533  3.5334  40.931  3.4030  65.074  2.7149 63.842  2.6651 1.232544       3.804443  
1 1 1 -6  -14 4  f 74.041  2.1875 55.103  3.2379  56.148  4.6635  54.131  4.4990  74.714  3.1209 73.367  3.0661 1.347351       4.375022  
1 1 1 -6  -14 5  o 28.594  0.8703 8.1604  0.4969  8.6143  0.7275  7.7633  0.6803  29.337  1.2399 27.850  1.2214 1.486374       1.740508  
1 1 1 -6  -14 6  o 14.043  0.7335 1.9727  0.2060  1.9727  0.2060  ?       ?       14.043  0.7335 ?       ?      ?              ?         
1 1 1 -6  -14 7  o 180.222 5.4775 336.361 19.737  341.359 28.332  331.647 27.512  181.473 7.8060 178.970 7.6862 2.503891       10.95493  
1 1 1 -6  -14 8  o 48.337  1.4326 23.422  1.3850  23.512  1.9593  23.331  1.9580  48.430  2.0228 48.243  2.0294 0.1873207      2.865294  
1 1 1 -6  -14 9  o 60.646  1.7897 36.851  2.1676  35.745  2.9704  38.111  3.1702  59.678  2.4887 61.614  2.5727 -1.935772      3.579427  
1 1 1 -6  -14 10 o 54.743  1.6198 30.059  1.7735  30.052  2.5023  30.066  2.5139  54.737  2.2858 54.749  2.2958 -0.1240540E-01 3.239672  
1 1 1 -6  -14 11 o 66.897  1.9774 44.962  2.6457  44.943  3.7442  44.981  3.7389  66.882  2.7991 66.911  2.7940 -0.2887726E-01 3.954893  
1 1 1 -6  -14 12 o 36.124  1.0794 13.069  0.7798  13.193  1.1118  12.949  1.0939  36.293  1.5318 35.956  1.5212 0.3375511      2.158770  
1 1 1 -6  -14 13 o 14.646  0.6016 2.0870  0.1736  2.6511  0.2711  1.6949  0.2260  16.278  0.8328 13.015  0.8683 3.262746       1.203108  
1 1 1 -6  -14 14 f 35.080  1.0566 12.325  0.7408  12.540  1.0699  12.127  1.0269  35.373  1.5123 34.788  1.4759 0.5842819      2.113132  
1 1 1 -6  -14 15 o 41.169  1.2341 16.957  1.0138  17.676  1.4959  16.346  1.3787  41.971  1.7821 40.367  1.7077 1.604275       2.468215  
1 1 1 -6  -14 16 o 87.357  3.7648 79.099  6.5768  78.379  9.2135  79.848  9.3910  86.967  5.2971 87.747  5.3512 -0.7792892     7.529574  
1 1 1 -6  -14 17 o 54.596  2.3358 30.144  2.5363  32.344  3.8387  28.439  3.3788  56.320  3.4079 52.873  3.1952 3.447227       4.671573  
1 1 1 -6  -14 18 o 23.944  0.9927 5.8634  0.4476  6.0946  0.5535  5.4264  0.7609  24.656  1.1225 23.232  1.6376 1.424086       1.985344  
1 1 1 -6  -14 19 o 23.897  0.7966 5.7313  0.3806  5.6246  0.5423  5.8349  0.5343  23.676  1.1452 24.117  1.1077 -0.4412575     1.593263  
1 1 1 -6  -14 20 o 15.921  0.6511 2.5028  0.2056  2.2472  0.2702  2.8540  0.3167  14.972  0.9024 16.871  0.9387 -1.899013      1.302147  
1 1 1 -6  -14 21 o 23.459  0.7790 5.4998  0.3644  5.1498  0.4928  5.9220  0.5413  22.641  1.0884 24.277  1.1148 -1.635530      1.557983  
1 1 1 -6  -14 22 o 34.342  1.0689 11.895  0.7327  12.351  1.0773  11.502  0.9996  34.946  1.5414 33.738  1.4813 1.207748       2.137824  
1 1 1 -6  -14 23 o 15.916  1.1055 0.0000  0.0000  ?       ?       2.5519  0.3519  ?       ?      15.916  1.1055 ?              ?         
1 1 1 -6  -14 24 o 10.818  0.6648 1.1321  0.1370  1.0399  0.1668  1.3231  0.2400  10.175  0.8195 11.461  1.0471 -1.285743      1.329689  
1 1 1 -6  -14 26 o 5.7012  0.8511 0.3860  0.1076  0.6305  0.1397  0.0293  0.1687  7.9101  0.8830 3.4922  1.4553 4.417870       1.702238  
1 1 1 -6  -14 27 o 7.8375  0.8800 0.6204  0.1379  0.6204  0.1379  ?       ?       7.8375  0.8800 ?       ?      ?              ?         
1 1 1 -6  -14 28 o 12.602  0.6696 1.6056  0.1683  1.5409  0.2278  1.6831  0.2497  12.329  0.9240 12.876  0.9695 -0.5474319     1.339273  
1 1 1 -6  -14 32 o 4.7830  2.4067 -2.1896 1.0246  -2.1896 1.0246  ?       ?       4.7830  2.4067 ?       ?      ?              ?         
1 1 1 -6  -14 33 o 6.6044  1.1164 0.7165  0.1785  0.8833  0.1855  -1.3562 0.6541  9.2159  1.0064 3.9929  1.9931 5.223035       2.232818  
1 1 1 -6  -14 34 o 2.4533  1.1703 -0.1821 0.1583  -0.1821 0.1583  ?       ?       2.4533  1.1703 ?       ?      ?              ?         
1 1 1 -6  -14 35 o 8.8855  0.8647 0.8458  0.1447  0.8309  0.1769  0.8758  0.2514  8.8804  0.9963 8.8907  1.4137 -0.1039600E-01 1.729477  
1 1 1 -6  -13 1  o 42.100  1.2585 17.675  1.0557  16.881  1.4208  18.653  1.5773  41.052  1.7304 43.148  1.8278 -2.096294      2.516972  
1 1 1 -6  -13 2  o 83.670  2.4749 70.470  4.1414  70.532  5.8616  70.408  5.8522  83.706  3.5013 83.633  3.4987 0.7308960E-01  4.949751  
1 1 1 -6  -13 3  o 39.569  1.1733 15.591  0.9243  14.811  1.2380  16.574  1.3893  38.459  1.6095 40.680  1.7076 -2.220673      2.346613  
1 1 1 -6  -13 4  o 87.139  2.5748 76.453  4.4873  76.212  6.3270  76.697  6.3652  87.001  3.6361 87.276  3.6466 -0.2748108     5.149673  
1 1 1 -6  -13 5  o 127.118 3.7828 163.937 9.6155  162.128 13.445  165.830 13.757  126.411 5.3180 127.825 5.3812 -1.413269      7.565618  
1 1 1 -6  -13 6  o 38.687  1.1555 14.842  0.8879  13.821  1.1751  16.201  1.3555  37.153  1.5815 40.221  1.6851 -3.068466      2.311003  
1 1 1 -6  -13 7  o 30.909  0.9341 9.5624  0.5774  9.5559  0.8099  9.5692  0.8234  30.899  1.3105 30.920  1.3315 -0.2116966E-01 1.868273  
1 1 1 -6  -13 8  o 39.081  1.1590 15.235  0.9030  14.590  1.2202  16.017  1.3427  38.171  1.5984 39.991  1.6787 -1.820374      2.317975  
1 1 1 -6  -13 9  o 63.000  1.8590 39.837  2.3422  39.645  3.2949  40.033  3.3301  62.847  2.6213 63.153  2.6366 -0.3058891     3.717908  
1 1 1 -6  -13 10 o 97.142  2.8777 95.171  5.5874  97.306  8.0788  93.214  7.7358  98.176  4.1145 96.109  4.0245 2.066879       5.755466  
1 1 1 -6  -13 11 o 60.789  1.8018 37.085  2.1901  36.531  3.0614  37.664  3.1346  60.326  2.5373 61.252  2.5588 -0.9263268     3.603516  
1 1 1 -6  -13 12 o 44.673  1.3244 19.974  1.1822  20.541  1.7179  19.463  1.6293  45.274  1.8972 44.073  1.8485 1.200939       2.648811  
1 1 1 -6  -13 13 o 24.792  0.7844 6.1074  0.3868  6.5532  0.5850  5.7610  0.5157  25.590  1.1430 23.994  1.0746 1.595589       1.568783  
1 1 1 -6  -13 14 o 100.849 2.9993 102.897 6.0457  100.809 8.3721  105.173 8.7394  99.794  4.1947 101.903 4.2881 -2.109390      5.998597  
1 1 1 -6  -13 15 o 114.302 3.4247 133.273 7.8273  131.593 10.933  135.040 11.212  113.578 4.8129 115.027 4.8734 -1.449570      6.849397  
1 1 1 -6  -13 16 o 58.712  1.7424 34.654  2.0446  35.450  2.9588  33.926  2.8286  59.353  2.4926 58.071  2.4355 1.282070       3.484888  
1 1 1 -6  -13 17 o 76.171  2.2700 58.612  3.4522  60.822  5.0654  56.695  4.7173  77.491  3.2684 74.850  3.1512 2.641914       4.540071  
1 1 1 -6  -13 18 o 67.063  2.4678 46.308  3.1756  47.506  3.9982  44.260  5.2264  68.447  2.9207 65.680  3.9786 2.766502       4.935588  
1 1 1 -6  -13 19 o 73.506  3.1898 56.229  4.6894  56.225  6.6398  56.233  6.6237  73.500  4.5169 73.512  4.5052 -0.1276398E-01 6.379582  
1 1 1 -6  -13 20 f 30.305  1.2031 9.3255  0.6929  9.4907  0.8600  9.0199  1.1698  30.728  1.3995 29.883  1.9574 0.8451061      2.406200  
1 1 1 -6  -13 21 o 32.209  1.0141 10.427  0.6528  10.021  0.9032  10.872  0.9446  31.553  1.4312 32.866  1.4371 -1.312679      2.028212  
1 1 1 -6  -13 22 o 37.080  1.1441 13.895  0.8484  13.714  1.1951  14.078  1.2046  36.836  1.6222 37.324  1.6137 -0.4880600     2.288130  
1 1 1 -6  -13 23 o 20.154  0.7378 4.0870  0.2964  4.0340  0.4355  4.1327  0.4047  20.028  1.0872 20.280  0.9977 -0.2524948     1.475604  
1 1 1 -6  -13 24 o 16.080  0.9555 0.0000  0.0000  ?       ?       2.6010  0.3073  ?       ?      16.080  0.9555 ?              ?         
1 1 1 -6  -13 25 o 22.427  1.4014 0.0000  0.0000  ?       ?       5.1029  0.6286  ?       ?      22.427  1.4014 ?              ?         
1 1 1 -6  -13 26 o 3.5536  0.8784 0.0615  0.1004  0.2236  0.1241  -0.2466 0.1710  4.6286  1.2918 2.4787  1.1905 2.149874       1.756705  
1 1 1 -6  -13 28 o 7.4100  0.8534 0.5958  0.1169  0.6790  0.1506  0.4699  0.1853  8.1889  0.9197 6.6311  1.4378 1.557821       1.706766  
1 1 1 -6  -13 29 o 5.7637  1.2784 0.3541  0.1435  0.3541  0.1435  ?       ?       5.7637  1.2784 ?       ?      ?              ?         
1 1 1 -6  -13 30 o 2.3286  1.1388 0.0000  0.0000  ?       ?       -0.3242 0.1770  ?       ?      2.3286  1.1388 ?              ?         
1 1 1 -6  -13 31 o 3.2756  1.4365 0.0000  0.0000  ?       ?       -0.0253 0.1800  ?       ?      3.2756  1.4365 ?              ?         
1 1 1 -6  -13 32 o 4.1896  1.6275 0.0000  0.0000  ?       ?       0.1395  0.1956  ?       ?      4.1896  1.6275 ?              ?         
1 1 1 -6  -13 33 o 5.4490  1.4419 0.3318  0.1596  0.3318  0.1596  ?       ?       5.4490  1.4419 ?       ?      ?              ?         
1 1 1 -6  -13 34 o 9.1172  2.4207 1.4341  0.6074  1.2683  1.0303  1.5224  0.7519  8.4938  3.5711 9.7407  3.2691 -1.246873      4.841432  
1 1 1 -6  -13 35 o 6.7571  0.8385 0.5197  0.1501  1.1889  0.2061  -0.2353 0.2189  10.648  0.9680 2.8662  1.3694 7.781763       1.676942  
1 1 1 -6  -12 1  o 23.704  1.0442 5.5032  0.4885  6.3865  0.7710  4.9109  0.6314  25.258  1.5264 22.150  1.4253 3.107719       2.088338  
1 1 1 -6  -12 2  o 101.488 4.2763 104.680 8.6799  104.801 12.287  104.559 12.263  101.546 6.0501 101.430 6.0451 0.1159821      8.552653  
1 1 1 -6  -12 3  o 45.363  1.8979 20.530  1.7149  21.832  2.5688  19.484  2.3034  46.649  2.7533 44.076  2.6129 2.572544       3.795821  
1 1 1 -6  -12 4  f 35.634  1.4972 12.715  1.0667  12.981  1.5321  12.465  1.4861  35.996  2.1282 35.273  2.1066 0.7224846      2.994431  
1 1 1 -6  -12 5  o 112.727 4.7619 129.334 10.729  126.746 14.861  132.151 15.506  111.573 6.6598 113.881 6.8082 -2.308556      9.523848  
1 1 1 -6  -12 6  o 55.390  2.3144 30.600  2.5498  32.812  3.8572  28.883  3.3982  57.148  3.3748 53.632  3.1681 3.515736       4.628799  
1 1 1 -6  -12 7  o 127.279 3.7881 163.958 9.6429  164.625 13.666  163.297 13.608  127.536 5.3579 127.021 5.3566 0.5148926      7.576286  
1 1 1 -6  -12 8  o 61.093  1.8013 37.429  2.2008  37.231  3.0969  37.631  3.1282  60.931  2.5414 61.256  2.5534 -0.3253136     3.602547  
1 1 1 -6  -12 9  o 49.404  1.4637 24.454  1.4462  24.677  2.0609  24.237  2.0298  49.626  2.0764 49.183  2.0635 0.4439240      2.927394  
1 1 1 -6  -12 10 o 57.427  1.6964 33.061  1.9478  33.546  2.7951  32.603  2.7159  57.836  2.4164 57.019  2.3816 0.8167419      3.392762  
1 1 1 -6  -12 11 f 103.933 3.0826 109.087 6.4076  108.628 9.0356  109.551 9.0880  103.714 4.3560 104.152 4.3629 -0.4380798     6.165191  
1 1 1 -6  -12 12 o 31.557  0.9563 9.9516  0.6029  9.6253  0.8293  10.317  0.8779  31.009  1.3372 32.104  1.3673 -1.094883      1.912529  
1 1 1 -6  -12 13 o 99.371  2.9513 99.761  5.8654  99.840  8.3096  99.683  8.2802  99.409  4.1795 99.333  4.1679 0.7556152E-01  5.902549  
1 1 1 -6  -12 14 o 53.117  1.5737 28.290  1.6715  27.961  2.3381  28.634  2.3906  52.802  2.2140 53.432  2.2370 -0.6304970     3.147395  
1 1 1 -6  -12 15 o 69.901  2.0673 49.117  2.8899  49.458  4.1159  48.786  4.0585  70.139  2.9341 69.663  2.9129 0.4755096      4.134506  
1 1 1 -6  -12 16 o 78.103  2.3159 61.493  3.6155  62.763  5.2196  60.321  5.0129  78.871  3.3090 77.335  3.2411 1.535706       4.631813  
1 1 1 -6  -12 17 o 38.338  1.1586 14.724  0.8876  15.034  1.2869  14.443  1.2259  38.721  1.6617 37.955  1.6150 0.7658768      2.317215  
1 1 1 -6  -12 18 o 51.995  1.8833 27.746  1.9124  30.016  2.5158  24.639  2.9432  54.614  2.3033 49.376  2.9803 5.237385       3.766630  
1 1 1 -6  -12 19 o 13.987  0.9606 0.0000  0.0000  ?       ?       1.9593  0.2687  ?       ?      13.987  0.9606 ?              ?         
1 1 1 -6  -12 20 o 15.631  0.9626 0.0000  0.0000  ?       ?       2.4480  0.3009  ?       ?      15.631  0.9626 ?              ?         
1 1 1 -6  -12 21 o 33.023  1.5221 11.034  1.0048  10.601  1.3974  11.497  1.4458  32.352  2.1596 33.694  2.1455 -1.341560      3.044158  
1 1 1 -6  -12 22 o 4.7410  2.1714 0.0000  0.0000  ?       ?       -0.3275 0.4680  ?       ?      4.7410  2.1714 ?              ?         
1 1 1 -6  -12 23 o 24.998  0.8432 6.2906  0.4213  6.2425  0.6053  6.3358  0.5868  24.902  1.2154 25.094  1.1692 -0.1917057     1.686468  
1 1 1 -6  -12 24 o 24.421  0.8227 5.9968  0.4011  6.1666  0.5886  5.8496  0.5480  24.740  1.1896 24.103  1.1369 0.6365108      1.645483  
1 1 1 -6  -12 25 o 23.801  0.8402 5.6994  0.3985  5.9227  0.5940  5.5167  0.5373  24.216  1.2265 23.386  1.1487 0.8304234      1.680455  
1 1 1 -6  -12 26 o 5.6890  1.4426 0.0000  0.0000  ?       ?       0.3417  0.1644  ?       ?      5.6890  1.4426 ?              ?         
1 1 1 -6  -12 27 o 8.4725  0.7304 0.7354  0.1213  0.7857  0.1598  0.6671  0.1861  8.8290  0.9051 8.1160  1.1467 0.7129841      1.460844  
1 1 1 -6  -12 28 o 2.4020  1.1162 -0.1126 0.1292  -0.1126 0.1292  ?       ?       2.4020  1.1162 ?       ?      ?              ?         
1 1 1 -6  -12 29 o 12.345  0.6553 1.5380  0.1609  1.7851  0.2357  1.3224  0.2201  13.276  0.8875 11.414  0.9644 1.862356       1.310640  
1 1 1 -6  -12 31 o 5.1784  0.9881 0.2408  0.1139  0.0792  0.1437  0.5136  0.1867  3.4960  1.3852 6.8609  1.4093 -3.364941      1.976100  
1 1 1 -6  -12 32 o 12.691  0.9501 1.6588  0.2412  1.6588  0.2412  ?       ?       12.691  0.9501 ?       ?      ?              ?         
1 1 1 -6  -12 33 o 7.7616  0.9732 0.7014  0.1395  0.8924  0.1844  0.4459  0.2133  9.2773  0.9940 6.2458  1.6734 3.031466       1.946328  
1 1 1 -6  -12 35 o 5.4137  1.9082 -1.2746 0.6371  0.6263  1.1497  -2.1170 0.7653  7.0439  3.2946 3.7836  1.9264 3.260285       3.816455  
1 1 1 -6  -11 1  f 172.216 5.1504 302.163 17.727  309.196 25.655  295.736 24.523  174.094 7.3681 170.339 7.1984 3.755051       10.30083  
1 1 1 -6  -11 2  o 125.356 3.7141 158.590 9.3071  161.841 13.421  155.578 12.918  126.581 5.3012 124.130 5.2035 2.450813       7.428246  
1 1 1 -6  -11 3  o 109.618 3.2441 120.967 7.1090  118.819 9.8764  123.277 10.241  108.616 4.5465 110.620 4.6288 -2.004578      6.488198  
1 1 1 -6  -11 4  o 79.087  2.3297 62.770  3.6846  62.250  5.1712  63.306  5.2514  78.755  3.2831 79.419  3.3062 -0.6632919     4.659320  
1 1 1 -6  -11 5  o 92.651  2.7318 86.245  5.0608  87.401  7.2531  85.147  7.0646  93.253  3.8890 92.048  3.8374 1.204132       5.463513  
1 1 1 -6  -11 6  o 84.933  2.5025 72.433  4.2504  71.855  5.9558  73.032  6.0678  84.590  3.5204 85.276  3.5577 -0.6861954     5.005065  
1 1 1 -6  -11 7  o 98.929  2.9226 98.298  5.7756  95.481  7.9353  101.472 8.4224  97.433  4.0722 100.426 4.1934 -2.992798      5.845240  
1 1 1 -6  -11 8  o 29.201  0.8853 8.5098  0.5160  8.1999  0.7034  8.8707  0.7592  28.628  1.2286 29.775  1.2749 -1.147425      1.770561  
1 1 1 -6  -11 9  o 30.083  1.2774 7.8619  0.6870  6.6027  0.7867  11.908  1.4103  25.684  1.5315 34.481  2.0450 -8.796679      2.554855  
1 1 1 -6  -11 10 o 29.859  1.2567 8.9253  0.7503  8.8504  1.0488  9.0037  1.0738  29.731  1.7638 29.987  1.7905 -0.2558002     2.513360  
1 1 1 -6  -11 11 o 79.838  3.3478 64.012  5.3222  68.060  7.9896  60.783  7.1360  82.073  4.8674 77.604  4.5977 4.468674       6.695546  
1 1 1 -6  -11 12 o 59.983  1.7719 36.050  2.1239  35.169  2.9323  37.022  3.0805  59.215  2.4759 60.751  2.5354 -1.535591      3.543769  
1 1 1 -6  -11 13 o 6.4033  1.2460 0.0000  0.0000  ?       ?       0.4244  0.1539  ?       ?      6.4033  1.2460 ?              ?         
1 1 1 -6  -11 14 o 132.790 3.9639 179.477 10.527  179.944 14.927  179.014 14.849  132.959 5.6132 132.622 5.5983 0.3376617      7.927737  
1 1 1 -6  -11 15 o 27.896  0.8818 7.7890  0.4919  7.8747  0.6962  7.7035  0.6951  28.049  1.2411 27.742  1.2528 0.3069458      1.763523  
1 1 1 -6  -11 16 o 72.543  2.1448 52.896  3.1108  52.102  4.3339  53.739  4.4679  71.985  3.0103 73.101  3.0560 -1.116219      4.289616  
1 1 1 -6  -11 17 o 39.431  1.1902 15.569  0.9379  15.934  1.3595  15.238  1.2955  39.871  1.7049 38.992  1.6612 0.8790550      2.380427  
1 1 1 -6  -11 18 o 19.146  1.0153 3.6695  0.3888  3.6695  0.3888  ?       ?       19.146  1.0153 ?       ?      ?              ?         
1 1 1 -6  -11 19 o 25.991  0.8456 6.7350  0.4377  7.1052  0.6561  6.4382  0.5875  26.630  1.2319 25.352  1.1586 1.277996       1.691161  
1 1 1 -6  -11 20 o 46.398  1.3971 21.585  1.2927  20.553  1.7486  22.829  1.9195  45.187  1.9349 47.610  2.0159 -2.422810      2.794212  
1 1 1 -6  -11 21 o 22.441  0.7696 5.0478  0.3450  5.0913  0.5013  5.0087  0.4756  22.532  1.1124 22.351  1.0639 0.1809025      1.539259  
1 1 1 -6  -11 22 o 55.889  1.6868 31.705  1.8826  32.709  2.7545  30.826  2.5789  56.701  2.4290 55.078  2.3411 1.622864       3.373545  
1 1 1 -6  -11 23 o 11.710  1.9838 1.3842  0.4430  1.7975  0.7580  1.1698  0.5460  12.943  2.9867 10.476  2.6118 2.466520       3.967616  
1 1 1 -6  -11 24 o 35.007  1.1010 12.332  0.7669  13.023  1.1556  11.788  1.0252  35.865  1.6110 34.149  1.5010 1.715694       2.201930  
1 1 1 -6  -11 25 o 8.9886  0.9430 0.8126  0.1695  0.8126  0.1695  ?       ?       8.9886  0.9430 ?       ?      ?              ?         
1 1 1 -6  -11 26 o 24.433  1.1751 0.0000  0.0000  ?       ?       6.0314  0.5742  ?       ?      24.433  1.1751 ?              ?         
1 1 1 -6  -11 27 o 14.794  0.6703 2.1960  0.1979  2.0265  0.2697  2.3935  0.2912  14.178  0.9510 15.409  0.9448 -1.231148      1.340576  
1 1 1 -6  -11 28 o 10.342  0.7182 1.0282  0.1446  0.8500  0.1810  1.3425  0.2403  9.1684  0.9868 11.515  1.0436 -2.346233      1.436328  
1 1 1 -6  -11 29 o 12.297  0.7200 1.5394  0.1768  1.5918  0.2453  1.4829  0.2549  12.523  0.9796 12.072  1.0556 0.4504471      1.440100  
1 1 1 -6  -11 30 o 5.5064  1.6147 0.0000  0.0000  ?       ?       0.3245  0.1892  ?       ?      5.5064  1.6147 ?              ?         
1 1 1 -6  -11 31 o 4.5969  1.6527 0.0000  0.0000  ?       ?       0.2021  0.1942  ?       ?      4.5969  1.6527 ?              ?         
1 1 1 -6  -11 33 o 4.2825  1.4864 0.1852  0.1559  0.1852  0.1559  ?       ?       4.2825  1.4864 ?       ?      ?              ?         
1 1 1 -6  -11 34 o 6.6520  1.6360 0.0000  0.0000  ?       ?       0.5081  0.2164  ?       ?      6.6520  1.6360 ?              ?         
1 1 1 -6  -11 35 o 6.4112  1.6353 0.0000  0.0000  ?       ?       0.4821  0.2104  ?       ?      6.4112  1.6353 ?              ?         
1 1 1 -6  -10 1  o 108.880 3.2112 119.106 6.9873  122.169 10.128  116.325 9.6524  110.207 4.5949 107.554 4.4873 2.653427       6.422497  
1 1 1 -6  -10 2  o 184.954 5.5112 347.272 20.378  341.664 28.346  353.272 29.317  183.434 7.7266 186.474 7.8609 -3.040421      11.02239  
1 1 1 -6  -10 3  o 110.773 3.2654 123.254 7.2296  126.031 10.455  120.709 10.008  111.961 4.6691 109.584 4.5663 2.376602       6.530796  
1 1 1 -6  -10 4  o 189.745 5.6517 365.422 21.437  372.407 30.898  358.939 29.768  191.464 8.0688 188.025 7.9159 3.438980       11.30343  
1 1 1 -6  -10 5  o 96.065  2.8326 92.644  5.4422  92.298  7.6690  92.995  7.7241  95.885  3.9990 96.245  4.0127 -0.3596954     5.665162  
1 1 1 -6  -10 6  o 37.113  1.1157 13.776  0.8273  13.639  1.1418  13.926  1.2003  36.920  1.5463 37.306  1.6087 -0.3860245     2.231371  
1 1 1 -6  -10 7  o 161.801 4.8026 264.850 15.540  262.892 21.818  266.866 22.140  161.201 6.7673 162.401 6.8165 -1.200302      9.605240  
1 1 1 -6  -10 8  o 161.734 4.8061 264.652 15.536  259.234 21.513  270.559 22.461  160.027 6.7216 163.441 6.8714 -3.413345      9.612230  
1 1 1 -6  -10 9  o 67.474  1.9899 45.602  2.6838  46.596  3.8766  44.687  3.7192  68.178  2.8430 66.770  2.7851 1.407600       3.979878  
1 1 1 -6  -10 10 o 123.124 3.6504 152.959 8.9883  153.908 12.809  152.038 12.616  123.495 5.1859 122.752 5.1389 0.7423782      7.300808  
1 1 1 -6  -10 11 o 58.479  1.7251 34.153  2.0123  32.739  2.7283  35.841  2.9799  57.158  2.3866 59.799  2.4916 -2.641212      3.450238  
1 1 1 -6  -10 12 o 98.976  2.9298 98.499  5.7931  95.878  7.9677  101.438 8.4378  97.591  4.0822 100.360 4.2037 -2.769806      5.859665  
1 1 1 -6  -10 13 o 74.443  3.1141 55.593  4.6154  52.772  6.1824  59.145  6.9367  72.341  4.2731 76.545  4.5311 -4.204353      6.228216  
1 1 1 -6  -10 14 o 68.395  2.8622 47.172  3.9152  47.261  5.5475  47.084  5.5265  68.458  4.0517 68.331  4.0439 0.1275711      5.724456  
1 1 1 -6  -10 15 o 80.236  3.3583 0.0000  0.0000  ?       ?       64.785  5.3891  ?       ?      80.236  3.3583 ?              ?         
1 1 1 -6  -10 16 o 85.056  2.5214 72.890  4.2890  72.475  6.0360  73.315  6.0956  84.812  3.5584 85.300  3.5730 -0.4873657     5.042706  
1 1 1 -6  -10 17 o 56.271  1.6721 31.759  1.8811  31.229  2.6193  32.325  2.7033  55.787  2.3476 56.755  2.3815 -0.9675636     3.344114  
1 1 1 -6  -10 18 o 53.680  2.2674 28.943  2.4342  28.943  2.4342  ?       ?       53.680  2.2674 ?       ?      ?              ?         
1 1 1 -6  -10 19 o 20.797  1.0505 0.0000  0.0000  ?       ?       4.3303  0.4370  ?       ?      20.797  1.0505 ?              ?         
1 1 1 -6  -10 20 o 59.936  1.7953 36.256  2.1520  36.017  3.0307  36.500  3.0563  59.737  2.5367 60.135  2.5412 -0.3978462     3.590633  
1 1 1 -6  -10 21 o 58.276  1.7546 34.299  2.0425  33.142  2.8051  35.605  2.9798  57.240  2.4503 59.312  2.5120 -2.071529      3.509125  
1 1 1 -6  -10 22 o 29.707  0.9821 8.8193  0.5814  9.4715  0.8682  8.2888  0.7830  30.694  1.4142 28.719  1.3632 1.974884       1.964222  
1 1 1 -6  -10 23 o 36.402  1.1380 13.326  0.8272  12.666  1.1311  14.085  1.2127  35.438  1.5959 37.365  1.6227 -1.926689      2.275996  
1 1 1 -6  -10 24 o 4.9390  1.6863 -0.9376 0.4376  -0.6399 0.7907  -1.0690 0.5254  5.9600  2.7661 3.9181  1.9294 2.041898       3.372514  
1 1 1 -6  -10 25 o 19.887  1.5739 4.1995  0.6032  3.1311  0.8899  5.1078  0.8205  17.382  2.5598 22.393  1.8321 -5.010952      3.147872  
1 1 1 -6  -10 26 o 27.804  0.9470 7.6799  0.5214  6.7961  0.6819  8.9242  0.8091  25.919  1.3155 29.689  1.3627 -3.769836      1.894035  
1 1 1 -6  -10 27 o 17.174  0.7361 2.9397  0.2512  2.5610  0.3361  3.4194  0.3783  15.933  1.0546 18.415  1.0271 -2.481815      1.472120  
1 1 1 -6  -10 28 o 20.935  0.8095 4.4238  0.3369  4.5943  0.5088  4.2907  0.4495  21.280  1.1956 20.590  1.0916 0.6904278      1.618956  
1 1 1 -6  -10 29 o 6.5525  1.0724 0.4555  0.1355  0.4359  0.1740  0.4858  0.2162  6.3927  1.3991 6.7123  1.6255 -0.3196683     2.144757  
1 1 1 -6  -10 30 o 5.9890  1.1509 0.3574  0.1423  0.2401  0.1811  0.5468  0.2302  4.8757  1.6045 7.1023  1.6504 -2.226590      2.301782  
1 1 1 -6  -10 31 o 2.2559  1.1111 -0.3622 0.1775  -0.3622 0.1775  ?       ?       2.2559  1.1111 ?       ?      ?              ?         
1 1 1 -6  -10 32 o 6.6236  0.9935 0.4390  0.1353  0.1945  0.1750  0.8028  0.2134  4.4647  1.5724 8.7824  1.2150 -4.317670      1.987081  
1 1 1 -6  -10 33 o 6.0147  1.5548 0.4058  0.1883  0.4058  0.1883  ?       ?       6.0147  1.5548 ?       ?      ?              ?         
1 1 1 -6  -10 34 o 2.1877  1.0938 0.0000  0.0000  ?       ?       -0.5463 0.2045  ?       ?      2.1877  1.0938 ?              ?         
1 1 1 -6  -10 35 o 2.7392  0.9204 -0.2593 0.1369  -0.4051 0.1822  -0.0704 0.2075  2.1974  1.0905 3.2811  1.4830 -1.083707      1.840816  
1 1 1 -6  -10 36 o 7.0190  1.0848 0.5625  0.1446  0.5318  0.1831  0.6132  0.2357  6.8496  1.3850 7.1885  1.6700 -0.3388815     2.169589  
1 1 1 -6  -9  1  o 144.119 4.2602 209.336 12.279  209.095 17.345  209.577 17.387  144.036 6.0209 144.201 6.0286 -0.1645050     8.520308  
1 1 1 -6  -9  2  o 30.777  0.9321 9.3371  0.5676  8.5884  0.7401  10.406  0.8846  29.301  1.2629 32.253  1.3713 -2.951611      1.864299  
1 1 1 -6  -9  3  o 142.157 4.2040 203.308 11.946  207.781 17.252  199.188 16.556  143.649 6.0051 140.666 5.8850 2.982315       8.407971  
1 1 1 -6  -9  4  o 69.888  2.9118 48.986  4.0693  49.585  5.8234  48.415  5.6886  70.304  4.1416 69.472  4.0942 0.8317337      5.823687  
1 1 1 -6  -9  5  o 61.381  2.5587 37.763  3.1406  38.113  4.4865  37.427  4.3978  61.658  3.6382 61.103  3.5987 0.5555954      5.117326  
1 1 1 -6  -9  6  o 158.336 6.6817 255.060 21.159  255.912 30.020  254.218 29.827  158.595 9.4645 158.078 9.4342 0.5171814      13.36345  
1 1 1 -6  -9  7  o 181.932 7.7343 337.795 28.054  322.795 37.911  355.954 41.711  177.590 10.674 186.274 11.196 -8.684174      15.46866  
1 1 1 -6  -9  8  o 93.242  2.7480 87.226  5.1244  86.686  7.2073  87.778  7.2874  92.951  3.8769 93.533  3.8957 -0.5817261     5.496072  
1 1 1 -6  -9  9  o 68.599  2.0209 47.142  2.7723  46.673  3.8838  47.629  3.9585  68.252  2.8452 68.947  2.8707 -0.6942596     4.041782  
1 1 1 -6  -9  10 o 114.517 3.3906 131.816 7.7616  128.860 10.764  135.016 11.202  113.187 4.7552 115.848 4.8347 -2.661095      6.781288  
1 1 1 -6  -9  11 o 107.297 3.1684 115.823 6.7990  115.498 9.5864  116.151 9.6444  107.146 4.4735 107.447 4.4880 -0.3003540     6.336758  
1 1 1 -6  -9  12 o 139.061 4.1292 195.696 11.483  194.419 16.129  197.008 16.353  138.607 5.8184 139.515 5.8606 -0.9076233     8.258345  
1 1 1 -6  -9  13 o 130.566 3.8763 172.447 10.122  171.186 14.208  173.746 14.422  130.087 5.4610 131.045 5.5028 -0.9575653     7.752650  
1 1 1 -6  -9  14 o 75.959  2.2492 57.912  3.4148  56.584  4.7305  59.357  4.9346  75.054  3.1514 76.865  3.2099 -1.811111      4.498311  
1 1 1 -6  -9  15 o 115.182 6.9204 0.0000  0.0000  ?       ?       135.943 15.942  ?       ?      115.182 6.9204 ?              ?         
1 1 1 -6  -9  16 o 22.142  0.9711 4.8771  0.4284  5.2586  0.6412  4.5696  0.5757  22.919  1.3989 21.366  1.3473 1.553272       1.942214  
1 1 1 -6  -9  17 o 95.625  2.8396 92.058  5.4194  88.681  7.3824  96.005  7.9808  93.745  3.9375 97.504  4.0926 -3.758743      5.679145  
1 1 1 -6  -9  18 o 86.618  3.2007 73.942  5.0325  71.124  5.9247  81.243  9.5362  83.976  3.5277 89.261  5.3418 -5.285400      6.401461  
1 1 1 -6  -9  19 o 29.935  0.9767 8.9642  0.5843  8.5438  0.8097  9.4211  0.8440  29.203  1.3864 30.667  1.3762 -1.463175      1.953415  
1 1 1 -6  -9  20 o 42.890  1.3037 18.447  1.1168  18.876  1.6292  18.067  1.5339  43.357  1.8788 42.424  1.8079 0.9332581      2.607356  
1 1 1 -6  -9  21 o 52.230  1.5741 27.507  1.6441  27.126  2.3053  27.900  2.3456  51.863  2.2224 52.596  2.2298 -0.7329483     3.148231  
1 1 1 -6  -9  22 o 18.561  0.7644 3.4252  0.2819  2.9276  0.3814  4.0245  0.4186  17.086  1.1162 20.036  1.0445 -2.950249      1.528703  
1 1 1 -6  -9  23 o 19.239  0.7926 3.4024  0.2889  4.7590  0.5214  2.8013  0.3471  21.768  1.1976 16.710  1.0385 5.058428       1.585166  
1 1 1 -6  -9  24 f 25.108  1.2232 0.0000  0.0000  ?       ?       6.3418  0.6142  ?       ?      25.108  1.2232 ?              ?         
1 1 1 -6  -9  25 o 21.511  1.2908 4.0434  0.3853  5.6903  1.1093  3.8175  0.4109  23.537  2.3566 19.485  1.0543 4.051514       2.581646  
1 1 1 -6  -9  26 o 23.878  1.6203 5.9655  0.7564  4.5398  1.0641  7.4216  1.0754  20.865  2.5501 26.891  1.9996 -6.026161      3.240591  
1 1 1 -6  -9  27 o 13.950  0.9983 1.9617  0.2785  1.9617  0.2785  ?       ?       13.950  0.9983 ?       ?      ?              ?         
1 1 1 -6  -9  29 f 14.993  1.1028 0.0000  0.0000  ?       ?       2.2842  0.3307  ?       ?      14.993  1.1028 ?              ?         
1 1 1 -6  -9  30 o 8.1232  0.9976 0.5757  0.1476  0.3390  0.1750  1.1594  0.2747  5.6218  1.5197 10.625  1.2928 -5.002706      1.995219  
1 1 1 -6  -9  31 o 18.204  0.9280 3.1941  0.3237  4.4833  0.5656  2.5664  0.3947  20.695  1.3666 15.713  1.2559 4.982778       1.856048  
1 1 1 -6  -9  33 o 7.4223  1.0703 0.6352  0.1588  0.9533  0.2219  0.3013  0.2274  9.5499  1.1620 5.2947  1.7978 4.255262       2.140675  
1 1 1 -6  -9  34 o 3.5515  1.0571 -0.0575 0.1513  0.1784  0.1962  -0.4031 0.2375  4.3980  1.6499 2.7049  1.3220 1.693137       2.114153  
1 1 1 -6  -9  35 o 8.8319  1.2760 0.8328  0.2254  0.8328  0.2254  ?       ?       8.8319  1.2760 ?       ?      ?              ?         
1 1 1 -6  -9  36 o 3.3479  1.5225 0.0000  0.0000  ?       ?       -0.0762 0.2235  ?       ?      3.3479  1.5225 ?              ?         
1 1 1 -6  -8  1  o 174.386 5.1582 306.565 17.990  305.783 25.366  307.357 25.518  174.165 7.2822 174.608 7.3073 -0.4429779     10.31631  
1 1 1 -6  -8  2  o 90.855  2.6720 82.641  4.8520  84.549  7.0172  80.893  6.7163  91.857  3.8196 89.853  3.7374 2.003891       5.343937  
1 1 1 -6  -8  3  o 105.539 3.1038 111.669 6.5512  111.213 9.2245  112.133 9.3055  105.322 4.3792 105.756 4.3995 -0.4336548     6.207510  
1 1 1 -6  -8  4  o 288.182 8.6212 846.522 49.679  835.231 69.380  858.401 71.167  286.244 12.119 290.120 12.265 -3.876404      17.24244  
1 1 1 -6  -8  5  o 60.451  1.7863 36.563  2.1591  36.089  3.0138  37.063  3.0947  60.049  2.5095 60.853  2.5427 -0.8038979     3.572521  
1 1 1 -6  -8  6  o 142.803 4.2111 204.587 12.011  198.613 16.482  211.352 17.540  140.595 5.8616 145.011 6.0478 -4.416611      8.422228  
1 1 1 -6  -8  7  o 179.589 5.3135 325.244 19.085  324.231 26.916  326.267 27.064  179.310 7.5053 179.868 7.5234 -0.5585022     10.62690  
1 1 1 -6  -8  8  o 141.554 4.1763 201.524 11.823  203.000 16.838  200.088 16.604  142.062 5.9263 141.045 5.8861 1.017197       8.352665  
1 1 1 -6  -8  9  o 81.641  3.4107 66.853  5.5629  65.019  7.6532  68.908  8.1001  80.461  4.7558 82.822  4.8901 -2.360992      6.821380  
1 1 1 -6  -8  10 f 50.709  2.1325 25.634  2.1546  24.349  2.8988  27.221  3.2207  49.298  2.9401 52.119  3.0897 -2.821392      4.265022  
1 1 1 -6  -8  11 o 150.718 4.4692 228.965 13.453  222.150 18.450  236.702 19.658  148.351 6.2185 153.085 6.4207 -4.734512      8.938400  
1 1 1 -6  -8  12 o 80.899  2.3897 65.481  3.8583  63.096  5.2536  68.275  5.6848  79.309  3.3121 82.489  3.4458 -3.180305      4.779484  
1 1 1 -6  -8  13 o 19.342  0.7057 3.7033  0.2713  3.4019  0.3600  4.0994  0.4127  18.441  0.9760 20.243  1.0194 -1.802248      1.411340  
1 1 1 -6  -8  14 o 93.327  2.7585 87.616  5.1488  87.383  7.2614  87.851  7.3018  93.203  3.8955 93.451  3.9067 -0.2476501     5.516985  
1 1 1 -6  -8  15 o 24.563  1.1204 0.0000  0.0000  ?       ?       6.0371  0.5504  ?       ?      24.563  1.1204 ?              ?         
1 1 1 -6  -8  16 o 21.451  0.7546 4.6027  0.3237  4.6710  0.4639  4.5380  0.4518  21.606  1.0736 21.296  1.0606 0.3097172      1.509152  
1 1 1 -6  -8  17 o 20.228  0.9516 3.8926  0.3738  4.9972  0.6274  3.2844  0.4655  22.341  1.4040 18.114  1.2850 4.227320       1.903252  
1 1 1 -6  -8  18 o 34.655  1.3055 11.917  0.8610  12.408  1.4772  11.664  1.0595  35.180  2.0995 34.129  1.5522 1.051014       2.611017  
1 1 1 -6  -8  19 o 28.401  0.9335 8.0496  0.5287  8.4296  0.7845  7.7332  0.7157  29.012  1.3520 27.790  1.2877 1.222145       1.867075  
1 1 1 -6  -8  20 o 50.262  1.5150 25.384  1.5229  25.232  2.1478  25.538  2.1597  50.111  2.1431 50.414  2.1420 -0.3032379     3.029974  
1 1 1 -6  -8  21 o 45.155  1.3866 20.385  1.2478  19.114  1.6805  21.946  1.8628  43.600  1.9272 46.709  1.9940 -3.109528      2.773150  
1 1 1 -6  -8  22 o 8.8342  1.1919 0.7826  0.2106  0.7826  0.2106  ?       ?       8.8342  1.1919 ?       ?      ?              ?         
1 1 1 -6  -8  23 o 19.227  1.2003 3.7116  0.4616  3.7116  0.4616  ?       ?       19.227  1.2003 ?       ?      ?              ?         
1 1 1 -6  -8  24 o 34.441  1.1041 11.939  0.7596  11.267  1.0453  12.689  1.1057  33.418  1.5639 35.465  1.5588 -2.047054      2.208124  
1 1 1 -6  -8  25 o 23.929  0.8495 5.7396  0.4056  5.3421  0.5523  6.2050  0.5976  23.034  1.1990 24.824  1.2036 -1.790014      1.698908  
1 1 1 -6  -8  26 o 7.2658  1.7640 0.5561  0.2513  -0.4528 0.9133  0.6388  0.2614  6.7626  3.0761 7.7690  1.7277 -1.006402      3.528043  
1 1 1 -6  -8  27 o 17.356  2.0896 3.5875  0.6467  2.2187  1.0391  4.4526  0.8261  13.926  3.6764 20.785  1.9873 -6.859551      4.179188  
1 1 1 -6  -8  28 o 10.090  1.3119 0.0000  0.0000  ?       ?       1.0347  0.2647  ?       ?      10.090  1.3119 ?              ?         
1 1 1 -6  -8  30 o 20.882  1.1976 0.0000  0.0000  ?       ?       4.4618  0.5002  ?       ?      20.882  1.1976 ?              ?         
1 1 1 -6  -8  31 o 14.550  0.8720 2.1974  0.2529  2.2753  0.3484  2.1105  0.3678  14.847  1.1733 14.253  1.2903 0.5939665      1.744006  
1 1 1 -6  -8  32 o 4.4746  1.1987 0.0548  0.1636  -0.1542 0.2102  0.3756  0.2605  3.0854  1.4298 5.8638  1.9243 -2.778431      2.397362  
1 1 1 -6  -8  33 o 3.8074  1.1327 -0.0514 0.1554  -0.2251 0.2000  0.2127  0.2467  2.7725  1.3204 4.8423  1.8409 -2.069806      2.265483  
1 1 1 -6  -8  34 o 8.4769  1.1165 0.8653  0.1809  1.2999  0.2496  0.3848  0.2625  11.138  1.1205 5.8154  1.9314 5.323059       2.232931  
1 1 1 -6  -8  35 o 8.9249  1.0589 0.9216  0.1892  1.8528  0.2827  0.1659  0.2547  13.286  1.0638 4.5637  1.8313 8.722450       2.117834  
1 1 1 -6  -8  36 o 2.8261  0.9661 -0.2940 0.1613  -0.2847 0.2069  -0.3084 0.2573  2.6442  1.2788 3.0080  1.4484 -0.3637037     1.932140  
1 1 1 -6  -7  1  o 284.648 8.4837 822.123 48.232  848.931 70.445  798.466 66.175  288.935 12.190 280.362 11.802 8.573395       16.96731  
1 1 1 -6  -7  2  o 122.607 3.6081 150.635 8.8425  147.643 12.256  153.884 12.770  121.342 5.0504 123.873 5.1544 -2.531097      7.216255  
1 1 1 -6  -7  3  o 166.181 4.8968 277.540 16.275  277.878 23.045  277.203 22.988  166.282 6.9295 166.081 6.9209 0.2007904      9.793692  
1 1 1 -6  -7  4  o 255.216 7.5952 657.808 38.712  636.284 53.044  682.337 56.626  250.804 10.575 259.628 10.905 -8.823761      15.19046  
1 1 1 -6  -7  5  o 360.004 10.827 1324.89 77.812  1279.90 106.245 1376.93 114.280 353.589 15.024 366.419 15.594 -12.82962      21.65391  
1 1 1 -6  -7  6  o 170.814 5.0423 293.384 17.225  294.885 24.499  291.917 24.223  171.243 7.1534 170.385 7.1082 0.8579865      10.08453  
1 1 1 -6  -7  7  o 106.393 3.1475 113.310 6.6919  110.024 9.2354  116.941 9.7100  104.774 4.4073 108.013 4.4948 -3.238380      6.295046  
1 1 1 -6  -7  8  o 244.281 7.2693 604.653 35.513  599.711 49.854  609.743 50.599  243.279 10.246 245.283 10.314 -2.004944      14.53865  
1 1 1 -6  -7  9  o 134.213 3.9598 180.498 10.609  174.131 14.471  187.894 15.598  131.672 5.4951 136.753 5.7029 -5.081635      7.919562  
1 1 1 -6  -7  10 o 184.794 5.4767 345.021 20.241  343.292 28.497  346.782 28.754  184.330 7.7299 185.257 7.7606 -0.9270782     10.95346  
1 1 1 -6  -7  11 f 55.728  2.3449 30.533  2.5739  34.490  4.0904  27.939  3.3119  58.654  3.4869 52.803  3.1360 5.850647       4.689705  
1 1 1 -6  -7  12 o 119.299 5.0126 143.994 11.956  146.028 17.160  142.075 16.668  120.107 7.1438 118.492 7.0335 1.614891       10.02512  
1 1 1 -6  -7  13 o 63.702  1.8843 40.496  2.3932  38.686  3.2338  42.687  3.5584  62.138  2.6021 65.265  2.7261 -3.127823      3.768616  
1 1 1 -6  -7  14 o 70.368  2.0845 49.486  2.9255  47.338  3.9632  52.058  4.3366  68.701  2.8844 72.035  3.0101 -3.333923      4.168993  
1 1 1 -6  -7  15 o 46.086  1.3875 21.273  1.2788  21.074  1.8077  21.473  1.8093  45.869  1.9705 46.303  1.9538 -0.4331360     2.774902  
1 1 1 -6  -7  16 o 62.064  1.8421 38.594  2.2843  37.497  3.1462  39.817  3.3219  61.135  2.5732 62.993  2.6368 -1.857193      3.684266  
1 1 1 -6  -7  17 o 58.921  1.7532 34.813  2.0648  35.458  2.9797  34.218  2.8639  59.443  2.5063 58.399  2.4520 1.044315       3.506305  
1 1 1 -6  -7  18 o 35.057  1.4995 12.016  1.0322  13.925  1.6628  10.819  1.3167  37.262  2.2312 32.853  2.0039 4.408321       2.998980  
1 1 1 -6  -7  19 o 126.963 5.4886 167.970 13.937  167.489 19.661  168.457 19.758  126.785 7.7538 127.140 7.7702 -0.3550415     10.97717  
1 1 1 -6  -7  20 o 34.438  1.5214 0.0000  0.0000  ?       ?       11.886  1.0479  ?       ?      34.438  1.5214 ?              ?         
1 1 1 -6  -7  21 o 67.747  2.0270 46.364  2.7459  46.821  3.9334  45.930  3.8351  68.067  2.8893 67.427  2.8438 0.6400909      4.054077  
1 1 1 -6  -7  22 o 46.923  1.4369 22.152  1.3474  21.349  1.8613  23.036  1.9531  46.033  2.0217 47.813  2.0424 -1.779953      2.873768  
1 1 1 -6  -7  23 o 45.657  1.4049 21.060  1.2827  21.012  1.8260  21.107  1.8024  45.602  2.0021 45.712  1.9714 -0.1102562     2.809783  
1 1 1 -6  -7  24 o 14.276  1.1411 0.0000  0.0000  ?       ?       2.0471  0.3258  ?       ?      14.276  1.1411 ?              ?         
1 1 1 -6  -7  25 o 31.721  1.0631 10.128  0.6703  10.516  1.0134  9.8266  0.8937  32.243  1.5715 31.199  1.4323 1.044558       2.126279  
1 1 1 -6  -7  26 o 19.157  1.1377 0.0000  0.0000  ?       ?       3.6986  0.4359  ?       ?      19.157  1.1377 ?              ?         
1 1 1 -6  -7  27 o 13.168  2.0251 1.9358  0.3312  1.7354  1.0553  1.9577  0.3488  12.423  3.8514 13.913  1.2534 -1.490342      4.050238  
1 1 1 -6  -7  28 o 18.390  1.2516 3.2576  0.3712  3.1149  0.4125  3.8637  0.8504  17.541  1.1760 19.240  2.2099 -1.699154      2.503273  
1 1 1 -6  -7  29 o 10.113  0.9863 0.9695  0.1824  0.6044  0.2268  1.6384  0.3070  7.5352  1.5581 12.690  1.2098 -5.154852      1.972596  
1 1 1 -6  -7  31 o 8.9585  1.0483 0.8289  0.1817  0.7234  0.2341  0.9888  0.2883  8.2014  1.4814 9.7156  1.4836 -1.514166      2.096572  
1 1 1 -6  -7  32 o 6.7253  1.3295 0.4805  0.1815  0.3737  0.2261  0.6737  0.3042  5.8041  1.7794 7.6464  1.9758 -1.842334      2.658971  
1 1 1 -6  -7  33 o 6.3857  1.8344 0.4678  0.2467  0.4678  0.2467  ?       ?       6.3857  1.8344 ?       ?      ?              ?         
1 1 1 -6  -7  34 o 8.8989  1.1532 0.8903  0.1974  0.8767  0.2700  0.9058  0.2892  8.8516  1.5823 8.9462  1.6781 -0.9461403E-01 2.306473  
1 1 1 -6  -7  35 o 4.3178  1.8197 0.0000  0.0000  ?       ?       0.0969  0.2686  ?       ?      4.3178  1.8197 ?              ?         
1 1 1 -6  -7  36 o 6.2565  2.0038 0.0000  0.0000  ?       ?       0.4860  0.2832  ?       ?      6.2565  2.0038 ?              ?         
1 1 1 -6  -6  1  o 330.884 9.8690 1112.27 65.278  1092.95 90.647  1133.09 94.084  327.953 13.820 333.816 14.092 -5.863403      19.73796  
1 1 1 -6  -6  2  o 184.390 5.4348 341.446 20.036  346.593 28.758  336.591 27.931  185.733 7.7418 183.046 7.6296 2.687088       10.86955  
1 1 1 -6  -6  3  o 299.979 8.9039 908.979 53.344  880.721 73.129  941.114 77.985  295.061 12.392 304.896 12.789 -9.835052      17.80782  
1 1 1 -6  -6  4  o 154.051 4.5482 238.007 14.011  234.843 19.624  241.298 20.012  153.009 6.4126 155.094 6.4517 -2.085663      9.096484  
1 1 1 -6  -6  5  o 156.907 4.6226 246.925 14.502  250.494 20.830  243.568 20.201  158.002 6.5918 155.811 6.4825 2.191040       9.245195  
1 1 1 -6  -6  6  o 182.505 5.3803 333.145 19.567  317.648 26.350  352.195 29.215  177.818 7.4092 187.191 7.8035 -9.373367      10.76067  
1 1 1 -6  -6  7  o 81.663  2.4051 66.708  3.9256  68.178  5.6744  65.359  5.4365  82.524  3.4380 80.802  3.3641 1.722031       4.810109  
1 1 1 -6  -6  8  o 80.595  2.3824 65.033  3.8402  64.696  5.4203  65.373  5.4416  80.386  3.3714 80.805  3.3671 -0.4196014     4.764881  
1 1 1 -6  -6  9  o 159.051 4.6981 254.229 14.942  251.160 20.903  257.436 21.368  158.074 6.6118 160.028 6.6764 -1.954742      9.396245  
1 1 1 -6  -6  10 o 113.487 3.3466 129.036 7.5890  125.795 10.466  132.628 11.020  111.991 4.6727 114.984 4.7921 -2.992264      6.693154  
1 1 1 -6  -6  11 o 196.745 5.8361 391.574 22.964  391.289 32.455  391.860 32.499  196.674 8.2509 196.816 8.2561 -0.1422119     11.67219  
1 1 1 -6  -6  12 f 53.125  1.5774 28.206  1.6739  27.366  2.2986  29.154  2.4423  52.285  2.1981 53.965  2.2629 -1.679302      3.154734  
1 1 1 -6  -6  13 o 64.825  2.7245 41.932  3.5169  39.710  4.7149  44.720  5.2804  62.906  3.7475 66.744  3.9557 -3.837311      5.449015  
1 1 1 -6  -6  14 o 100.374 3.6421 101.757 6.9075  102.097 8.4886  101.090 11.884  100.761 4.2123 99.987  5.9427 0.7738876      7.284174  
1 1 1 -6  -6  15 o 137.146 4.0761 190.116 11.166  184.592 15.323  196.370 16.304  135.052 5.6728 139.240 5.8548 -4.187973      8.152275  
1 1 1 -6  -6  16 o 71.345  2.1140 51.013  3.0123  49.415  4.1306  52.827  4.4023  70.158  2.9438 72.531  3.0348 -2.373344      4.227975  
1 1 1 -6  -6  17 o 97.597  2.8961 95.939  5.6460  93.126  7.7555  99.111  8.2354  96.090  4.0356 99.104  4.1549 -3.014389      5.792164  
1 1 1 -6  -6  18 o 66.307  1.9735 44.120  2.6149  43.006  3.6088  45.352  3.7943  65.430  2.7577 67.184  2.8238 -1.753967      3.947032  
1 1 1 -6  -6  19 o 24.616  1.0672 5.4307  0.4654  4.7967  0.5323  7.4894  0.9593  21.892  1.2158 27.341  1.7543 -5.449478      2.134367  
1 1 1 -6  -6  20 o 77.455  3.2842 61.088  5.0830  59.686  7.0142  62.639  7.3764  76.539  4.5821 78.370  4.7062 -1.830704      6.568377  
1 1 1 -6  -6  21 o 44.572  1.3775 19.957  1.2277  19.670  1.7447  20.239  1.7279  44.252  1.9713 44.892  1.9245 -0.6395912     2.754962  
1 1 1 -6  -6  22 o 103.987 3.1674 111.747 6.5803  108.664 9.0560  115.195 9.5777  102.518 4.4168 105.456 4.5411 -2.937447      6.334785  
1 1 1 -6  -6  23 o 25.776  0.9548 6.6846  0.4913  6.2915  0.7002  7.0658  0.6896  25.024  1.3991 26.528  1.2997 -1.503719      1.909692  
1 1 1 -6  -6  24 o 45.418  1.4129 20.888  1.2833  20.497  1.8058  21.286  1.8242  44.987  2.0070 45.849  1.9894 -0.8624458     2.825877  
1 1 1 -6  -6  25 o 26.794  1.2973 0.0000  0.0000  ?       ?       7.2325  0.6952  ?       ?      26.794  1.2973 ?              ?         
1 1 1 -6  -6  26 o 16.411  0.8451 2.6736  0.2749  3.2256  0.4167  2.2482  0.3658  17.892  1.1646 14.931  1.2250 2.960830       1.690208  
1 1 1 -6  -6  27 o 16.926  1.2171 0.0000  0.0000  ?       ?       2.8941  0.4120  ?       ?      16.926  1.2171 ?              ?         
1 1 1 -6  -6  28 o 5.9560  1.9853 -0.6707 0.5750  -1.9581 1.1900  -0.2786 0.6568  6.0783  2.9680 5.8337  2.6376 0.2445927      3.970684  
1 1 1 -6  -6  29 o 18.810  0.8542 3.5825  0.3207  3.8895  0.4707  3.3166  0.4381  19.561  1.2031 18.060  1.2130 1.500402       1.708450  
1 1 1 -6  -6  30 o 19.551  1.2609 0.0000  0.0000  ?       ?       3.9193  0.4930  ?       ?      19.551  1.2609 ?              ?         
1 1 1 -6  -6  31 o 15.340  0.9009 2.4316  0.2764  2.4045  0.3903  2.4589  0.3915  15.253  1.2794 15.428  1.2687 -0.1756001     1.801766  
1 1 1 -6  -6  32 o 11.801  1.5437 0.0000  0.0000  ?       ?       1.4901  0.3643  ?       ?      11.801  1.5437 ?              ?         
1 1 1 -6  -6  33 o 6.2156  1.1882 0.3752  0.2169  0.8737  0.2806  -0.3647 0.3418  8.8457  1.6475 3.5854  1.7125 5.260315       2.376354  
1 1 1 -6  -6  34 o 9.1946  1.1604 0.9110  0.2060  0.7345  0.2658  1.1761  0.3258  8.0167  1.7087 10.373  1.5705 -2.355798      2.320848  
1 1 1 -6  -6  35 o 7.7395  1.4250 0.6709  0.2123  0.6709  0.2123  ?       ?       7.7395  1.4250 ?       ?      ?              ?         
1 1 1 -6  -6  36 o 6.4141  1.1352 0.2802  0.1765  -0.0775 0.2126  1.0736  0.3167  3.2640  1.4846 9.5642  1.7179 -6.300234      2.270467  
1 1 1 -6  -5  1  f 224.926 9.4374 511.472 42.446  517.795 60.775  505.451 59.307  226.268 13.430 223.585 13.263 2.682144       18.87489  
1 1 1 -6  -5  2  o 238.894 8.6073 582.100 39.488  599.632 49.800  552.406 64.809  244.108 10.200 233.680 13.867 10.42796       17.21456  
1 1 1 -6  -5  3  o 484.856 14.587 2410.31 141.454 2404.86 199.747 2415.80 200.346 484.310 20.622 485.402 20.637 -1.091736      29.17446  
1 1 1 -6  -5  4  o 126.504 3.7220 159.367 9.3743  151.143 12.557  169.721 14.089  122.844 5.1110 130.163 5.4122 -7.318817      7.444064  
1 1 1 -6  -5  5  o 188.789 5.5547 357.756 20.973  358.456 29.740  357.063 29.582  188.971 7.8689 188.606 7.8422 0.3650818      11.10939  
1 1 1 -6  -5  6  o 68.896  2.0355 47.445  2.8028  46.239  3.8787  48.762  4.0548  67.982  2.8528 69.811  2.9041 -1.829063      4.070903  
1 1 1 -6  -5  7  o 164.819 4.8671 271.833 16.011  261.541 21.815  283.852 23.574  161.457 6.7555 168.182 7.0085 -6.724503      9.734261  
1 1 1 -6  -5  8  o 121.185 3.5648 147.159 8.6393  148.161 12.302  146.183 12.136  121.591 5.0586 120.778 5.0240 0.8127975      7.129523  
1 1 1 -6  -5  10 o 36.051  1.1173 12.996  0.8054  12.757  1.1259  13.246  1.1526  35.712  1.5764 36.390  1.5837 -0.6779060     2.234540  
1 1 1 -6  -5  11 o 293.262 8.7890 876.231 51.436  843.458 69.997  914.701 75.837  287.444 12.176 299.081 12.678 -11.63641      17.57808  
1 1 1 -6  -5  12 o 75.703  2.2343 57.413  3.3828  57.443  4.7921  57.384  4.7761  75.722  3.1642 75.684  3.1553 0.3833771E-01  4.468579  
1 1 1 -6  -5  13 o 87.666  2.5925 77.086  4.5454  76.754  6.4096  77.422  6.4469  87.476  3.6637 87.855  3.6691 -0.3796310     5.185023  
1 1 1 -6  -5  14 o 146.676 6.2172 219.683 18.238  218.962 25.712  220.414 25.874  146.438 8.7792 146.913 8.8057 -0.4756317     12.43447  
1 1 1 -6  -5  15 o 118.013 4.9939 140.848 11.727  150.385 17.685  133.362 15.668  121.493 7.2781 114.533 6.8398 6.959007       9.987701  
1 1 1 -6  -5  16 o 59.417  1.7697 35.388  2.1027  34.951  2.9408  35.845  3.0076  59.043  2.4903 59.792  2.5151 -0.7485504     3.539414  
1 1 1 -6  -5  17 o 47.518  1.4395 22.544  1.3649  21.472  1.8543  23.812  2.0163  46.291  2.0029 48.745  2.0682 -2.454262      2.879099  
1 1 1 -6  -5  18 o 15.842  0.8700 2.5108  0.2754  2.4884  0.3802  2.5356  0.3994  15.768  1.2058 15.916  1.2546 -0.1484489     1.740067  
1 1 1 -6  -5  19 o 39.310  1.2275 15.412  0.9625  14.576  1.3043  16.411  1.4262  38.147  1.7096 40.474  1.7618 -2.327248      2.454993  
1 1 1 -6  -5  20 o 60.177  2.5429 36.583  3.0590  35.958  4.2461  37.257  4.4107  59.650  3.5592 60.704  3.6329 -1.054474      5.085859  
1 1 1 -6  -5  21 o 39.283  1.4694 15.311  1.0814  16.055  1.9177  14.964  1.3095  39.943  2.4006 38.623  1.6952 1.320011       2.938791  
1 1 1 -6  -5  22 o 24.482  0.9264 5.9968  0.4518  6.1628  0.6732  5.8607  0.6095  24.787  1.3579 24.177  1.2606 0.6100235      1.852844  
1 1 1 -6  -5  23 o 47.001  1.4600 22.187  1.3683  20.813  1.8489  23.852  2.0345  45.407  2.0359 48.596  2.0933 -3.188953      2.920082  
1 1 1 -6  -5  24 o 61.404  1.8826 38.302  2.3033  36.080  3.0984  41.048  3.4437  59.452  2.6058 63.356  2.7177 -3.904327      3.765100  
1 1 1 -6  -5  25 o 30.645  1.0742 9.4983  0.6566  9.2425  0.9566  9.7261  0.9029  30.241  1.5817 31.048  1.4540 -0.8063374     2.148427  
1 1 1 -6  -5  26 o 17.332  1.3103 0.0000  0.0000  ?       ?       3.0319  0.4542  ?       ?      17.332  1.3103 ?              ?         
1 1 1 -6  -5  28 o 24.660  1.6938 6.4795  0.6199  6.1848  1.4885  6.5413  0.6819  23.932  3.1099 25.388  1.3430 -1.455980      3.387521  
1 1 1 -6  -5  29 o 11.172  2.2272 1.5024  0.6943  -0.9068 1.2667  2.5373  0.8302  7.2806  3.4158 15.064  2.8590 -7.783285      4.454380  
1 1 1 -6  -5  30 o 6.7707  1.1099 0.4337  0.2127  1.0160  0.2821  -0.3338 0.3238  9.9226  1.4213 3.6187  1.7051 6.303838       2.219809  
1 1 1 -6  -5  31 o 13.646  1.2065 1.9167  0.3293  1.9167  0.3293  ?       ?       13.646  1.2065 ?       ?      ?              ?         
1 1 1 -6  -5  32 o 10.600  1.3265 1.1819  0.2812  1.1819  0.2812  ?       ?       10.600  1.3265 ?       ?      ?              ?         
1 1 1 -6  -5  33 o 11.087  1.2138 1.2644  0.2540  0.9593  0.3146  1.8354  0.4304  9.2091  1.7715 12.965  1.6599 -3.755914      2.427698  
1 1 1 -6  -5  34 o 7.5720  1.0434 0.4422  0.2345  1.5571  0.3422  -0.5457 0.3221  12.027  1.4224 3.1165  1.5269 8.910919       2.086814  
1 1 1 -6  -5  36 o 9.7248  1.2002 1.0167  0.2334  1.0167  0.2334  ?       ?       9.7248  1.2002 ?       ?      ?              ?         
1 1 1 -6  -4  1  o 264.632 7.8147 704.810 41.342  717.758 59.546  692.760 57.443  266.960 11.153 262.304 10.950 4.656525       15.62934  
1 1 1 -6  -4  2  o 268.298 7.9354 721.862 42.433  688.388 57.209  762.801 63.267  261.463 10.940 275.132 11.498 -13.66962      15.87081  
1 1 1 -6  -4  3  o 240.662 10.112 579.575 48.238  634.214 74.418  539.981 63.349  250.218 14.871 231.105 13.706 19.11311       20.22322  
1 1 1 -6  -4  4  o 126.917 5.2899 159.420 13.284  147.642 17.330  176.202 20.686  121.328 7.1417 132.506 7.8057 -11.17835      10.57980  
1 1 1 -6  -4  5  o 312.763 9.2663 987.838 57.963  986.156 81.966  989.521 81.978  312.494 13.115 313.032 13.094 -0.5375366     18.53259  
1 1 1 -6  -4  6  o 153.876 4.5286 237.140 13.928  232.192 19.282  242.538 20.140  152.203 6.3343 155.549 6.4739 -3.346100      9.057245  
1 1 1 -6  -4  7  o 226.556 6.6802 515.788 30.256  507.514 42.065  524.657 43.551  224.686 9.3609 228.427 9.5328 -3.740997      13.36043  
1 1 1 -6  -4  8  o 242.615 7.1696 592.768 34.789  593.745 49.319  591.799 49.080  242.811 10.156 242.418 10.123 0.3926239      14.33929  
1 1 1 -6  -4  9  o 181.088 5.3547 328.814 19.362  318.102 26.493  341.095 28.368  177.943 7.4442 184.233 7.6990 -6.289520      10.70937  
1 1 1 -6  -4  10 o 241.610 7.1681 589.162 34.602  573.194 47.650  606.978 50.330  238.184 10.003 245.035 10.270 -6.850967      14.33624  
1 1 1 -6  -4  11 o 89.393  2.6333 80.048  4.7080  79.906  6.6516  80.191  6.6648  89.314  3.7237 89.473  3.7245 -0.1590805     5.266662  
1 1 1 -6  -4  12 f 48.621  1.4579 23.587  1.4147  22.636  1.9270  24.698  2.0836  47.562  2.0258 49.680  2.0971 -2.117695      2.915740  
1 1 1 -6  -4  13 o 82.356  2.4318 67.983  4.0052  67.367  5.6183  68.620  5.7112  81.977  3.4267 82.735  3.4515 -0.7574844     4.863685  
1 1 1 -6  -4  14 o 161.825 4.8041 264.390 15.525  256.141 21.258  273.817 22.725  159.157 6.6783 164.493 6.9077 -5.336578      9.608122  
1 1 1 -6  -4  15 o 182.986 7.9234 347.775 28.926  334.251 39.290  363.779 42.743  179.274 10.958 186.697 11.447 -7.423691      15.84684  
1 1 1 -6  -4  16 o 67.005  2.4359 45.400  3.1165  46.123  3.8862  44.099  5.2167  67.804  2.8658 66.205  3.9398 1.599052       4.871809  
1 1 1 -6  -4  17 o 113.358 3.3701 129.925 7.6404  129.620 10.790  130.233 10.821  113.224 4.7647 113.491 4.7672 -0.2669907     6.740110  
1 1 1 -6  -4  18 o 116.423 3.4690 137.359 8.0771  138.227 11.492  136.511 11.355  116.782 4.9203 116.064 4.8916 0.7184296      6.938034  
1 1 1 -6  -4  19 o 88.526  2.6323 78.871  4.6548  76.532  6.3934  81.509  6.7903  87.142  3.6684 89.910  3.7762 -2.767883      5.264635  
1 1 1 -6  -4  20 o 67.456  2.0201 45.633  2.7182  43.660  3.6856  47.986  4.0250  65.872  2.7975 69.040  2.9149 -3.168236      4.040180  
1 1 1 -6  -4  21 o 80.065  3.4154 65.417  5.4518  68.980  8.1082  62.477  7.3651  82.001  4.9440 78.130  4.7134 3.870949       6.830751  
1 1 1 -6  -4  22 o 15.760  1.3248 0.0000  0.0000  ?       ?       2.4907  0.4176  ?       ?      15.760  1.3248 ?              ?         
1 1 1 -6  -4  23 o 35.618  1.1622 12.754  0.8262  12.877  1.2107  12.647  1.1302  35.771  1.6922 35.464  1.5935 0.3072739      2.324405  
1 1 1 -6  -4  24 f 18.331  0.9402 3.1558  0.3327  4.6062  0.5544  2.3396  0.4159  21.408  1.2949 15.253  1.3634 6.154997       1.880327  
1 1 1 -6  -4  25 o 32.260  1.5197 0.0000  0.0000  ?       ?       10.507  0.9805  ?       ?      32.260  1.5197 ?              ?         
1 1 1 -6  -4  26 o 31.547  1.1185 10.040  0.7039  9.1258  0.9632  11.089  1.0311  30.005  1.6050 33.088  1.5581 -3.082777      2.236940  
1 1 1 -6  -4  28 o 16.610  0.8872 2.7965  0.2942  2.9941  0.4176  2.6016  0.4146  17.200  1.2139 16.020  1.2940 1.179888       1.774319  
1 1 1 -6  -4  29 o 9.7182  2.6892 0.7590  0.6860  1.3126  1.3336  0.5597  0.8000  11.124  4.2655 8.3123  3.2763 2.811728       5.378497  
1 1 1 -6  -4  30 o 4.1495  1.8053 -0.0227 0.2797  -0.0227 0.2797  ?       ?       4.1495  1.8053 ?       ?      ?              ?         
1 1 1 -6  -4  31 o 8.3781  1.8827 0.7783  0.3078  0.7783  0.3078  ?       ?       8.3781  1.8827 ?       ?      ?              ?         
1 1 1 -6  -4  32 o 6.4947  1.4132 0.4355  0.1844  0.3715  0.2158  0.6088  0.3550  5.7829  1.7316 7.2066  2.2337 -1.423735      2.826319  
1 1 1 -6  -4  33 o 12.068  1.7956 0.0000  0.0000  ?       ?       1.6136  0.4334  ?       ?      12.068  1.7956 ?              ?         
1 1 1 -6  -4  34 o 6.2614  1.5311 0.4265  0.2286  0.3250  0.2884  0.5983  0.3751  5.5265  2.0115 6.9964  2.3089 -1.469969      3.062208  
1 1 1 -6  -4  35 o 4.4948  1.2357 0.1508  0.1818  0.3162  0.2139  -0.2798 0.3451  5.2811  1.7438 3.7085  1.7512 1.572585       2.471340  
1 1 1 -6  -4  36 o 7.0595  1.7386 0.5966  0.2442  0.5966  0.2442  ?       ?       7.0595  1.7386 ?       ?      ?              ?         
1 1 1 -6  -3  1  o 262.496 7.7566 694.193 40.704  706.609 58.602  682.621 56.580  264.743 11.068 260.248 10.870 4.495331       15.51310  
1 1 1 -6  -3  2  o 97.125  2.8608 93.900  5.5319  89.124  7.4102  99.912  8.3141  94.354  3.9268 99.895  4.1614 -5.540588      5.721645  
1 1 1 -6  -3  3  o 134.371 3.9633 180.962 10.651  181.079 15.124  180.846 15.002  134.413 5.6259 134.329 5.5839 0.8410645E-01  7.926548  
1 1 1 -6  -3  4  o 284.578 8.4301 817.719 47.978  812.018 67.404  823.573 68.306  283.581 11.884 285.574 11.959 -1.993073      16.86021  
1 1 1 -6  -3  5  o 153.114 6.3823 235.122 19.509  227.191 26.640  244.295 28.649  150.350 8.8593 155.878 9.1896 -5.527145      12.76463  
1 1 1 -6  -3  6  o 179.418 7.4979 321.370 26.729  302.060 35.442  346.837 40.702  173.262 10.228 185.574 10.967 -12.31268      14.99585  
1 1 1 -6  -3  7  o 288.897 8.5481 841.510 49.386  847.098 70.392  836.094 69.305  289.831 12.144 287.964 12.034 1.866882       17.09611  
1 1 1 -6  -3  8  o 169.804 4.9953 288.978 16.954  295.483 24.494  282.994 23.492  171.632 7.1355 167.976 6.9927 3.655884       9.990675  
1 1 1 -6  -3  9  o 103.115 3.0426 106.450 6.2741  105.348 8.7927  107.593 8.9554  102.572 4.2861 103.658 4.3197 -1.086197      6.085279  
1 1 1 -6  -3  10 o 315.396 9.4062 1010.36 59.311  994.712 82.516  1027.09 85.309  312.914 13.185 317.878 13.419 -4.963745      18.81237  
1 1 1 -6  -3  11 o 165.009 4.8679 273.468 16.052  267.170 22.178  280.398 23.264  163.026 6.8020 166.992 6.9657 -3.965652      9.735900  
1 1 1 -6  -3  12 o 186.062 5.5116 348.253 20.468  335.731 27.892  362.863 30.129  182.478 7.6427 189.646 7.9436 -7.167984      11.02318  
1 1 1 -6  -3  13 o 225.530 6.7365 517.459 30.385  515.194 42.805  519.759 43.139  225.040 9.5106 226.021 9.5430 -0.9815674     13.47295  
1 1 1 -6  -3  14 f 224.343 6.7273 513.309 30.143  497.853 41.344  530.847 44.041  220.820 9.3614 227.867 9.6639 -7.046051      13.45462  
1 1 1 -6  -3  15 o 47.375  1.4368 22.247  1.3501  24.177  2.0752  20.830  1.7779  49.136  2.1116 45.613  1.9489 3.523735       2.873523  
1 1 1 -6  -3  16 o 51.730  2.2347 26.755  2.3028  28.012  3.4426  25.736  3.0981  52.819  3.2588 50.641  3.0588 2.178307       4.469489  
1 1 1 -6  -3  17 o 126.734 4.6806 162.493 11.027  160.008 13.294  167.973 19.742  125.662 5.2896 127.806 7.7234 -2.144310      9.361158  
1 1 1 -6  -3  18 o 72.360  2.1578 52.623  3.1224  52.875  4.4512  52.379  4.3811  72.528  3.0686 72.191  3.0344 0.3369370      4.315540  
1 1 1 -6  -3  19 o 99.327  2.9590 99.584  5.8745  97.328  8.1356  102.042 8.4915  98.162  4.1440 100.492 4.2250 -2.329514      5.918007  
1 1 1 -6  -3  20 o 104.091 3.1070 109.939 6.4676  108.988 9.0710  110.923 9.2241  103.639 4.3763 104.543 4.4116 -0.9037704     6.214011  
1 1 1 -6  -3  21 o 12.051  1.4860 1.3183  0.3265  1.0867  0.3831  1.9323  0.6239  10.238  1.9416 13.864  2.2500 -3.626469      2.971964  
1 1 1 -6  -3  22 o 36.783  1.3968 13.612  0.9829  13.610  1.6507  13.613  1.2234  36.749  2.2459 36.817  1.6614 -0.6806183E-01 2.793654  
1 1 1 -6  -3  23 o 15.971  1.0004 2.5614  0.3195  2.5837  0.4566  2.5400  0.4472  16.039  1.4235 15.903  1.4060 0.1353054      2.000815  
1 1 1 -6  -3  24 o 31.469  1.1042 9.9146  0.6928  9.0280  0.9400  10.969  1.0251  29.936  1.5700 33.001  1.5531 -3.064312      2.208358  
1 1 1 -6  -3  25 o 58.534  1.8106 35.197  2.1196  34.864  2.9899  35.532  3.0052  58.253  2.5663 58.815  2.5548 -0.5624847     3.621158  
1 1 1 -6  -3  26 o 5.6815  2.1051 0.2607  0.3175  0.2607  0.3175  ?       ?       5.6815  2.1051 ?       ?      ?              ?         
1 1 1 -6  -3  27 o 22.966  1.3703 5.3415  0.6294  5.3415  0.6294  ?       ?       22.966  1.3703 ?       ?      ?              ?         
1 1 1 -6  -3  28 o 7.5907  2.3550 0.0000  0.0000  ?       ?       0.6051  0.3945  ?       ?      7.5907  2.3550 ?              ?         
1 1 1 -6  -3  29 o 9.1780  2.6229 0.4402  0.6772  1.3667  1.3151  0.1059  0.7899  11.211  4.2540 7.1448  3.0696 4.066265       5.245889  
1 1 1 -6  -3  30 o 5.9411  1.6546 0.3797  0.2038  0.3797  0.2038  ?       ?       5.9411  1.6546 ?       ?      ?              ?         
1 1 1 -6  -3  31 o 3.9578  1.9329 0.0000  0.0000  ?       ?       -0.8261 0.5054  ?       ?      3.9578  1.9329 ?              ?         
1 1 1 -6  -3  32 o 18.320  0.9366 3.5253  0.3262  5.0627  0.4841  2.2472  0.4414  22.123  1.0942 14.516  1.5205 7.606971       1.873300  
1 1 1 -6  -3  33 f 4.4638  1.3016 0.1068  0.1936  0.2304  0.2221  -0.2848 0.3952  4.8463  1.7648 4.0813  1.9135 0.7650542      2.603114  
1 1 1 -6  -3  34 o 5.7537  2.1284 0.3551  0.3243  0.3551  0.3243  ?       ?       5.7537  2.1284 ?       ?      ?              ?         
1 1 1 -6  -3  35 o 8.1399  2.2631 0.0000  0.0000  ?       ?       0.8365  0.3815  ?       ?      8.1399  2.2631 ?              ?         
1 1 1 -6  -2  1  o 155.130 4.5734 241.565 14.189  241.883 20.106  241.249 20.028  155.231 6.4760 155.029 6.4594 0.2020416      9.146735  
1 1 1 -6  -2  2  o 114.714 3.3771 131.889 7.7481  131.855 10.960  131.923 10.955  114.699 4.7777 114.729 4.7744 -0.2993774E-01 6.754299  
1 1 1 -6  -2  3  o 303.799 9.0595 936.482 54.984  910.749 75.640  965.314 80.067  299.448 12.630 308.150 12.992 -8.701782      18.11890  
1 1 1 -6  -2  4  f 320.071 9.5420 1041.34 61.081  1036.61 86.012  1046.15 86.754  319.349 13.467 320.794 13.522 -1.444672      19.08390  
1 1 1 -6  -2  5  o 216.268 6.3860 470.714 27.622  471.949 39.156  469.490 38.971  216.549 9.0408 215.987 9.0216 0.5619965      12.77206  
1 1 1 -6  -2  6  o 240.891 10.129 584.422 48.545  552.890 64.793  624.774 73.296  233.635 13.866 248.147 14.769 -14.51205      20.25805  
1 1 1 -6  -2  7  o 220.581 9.2456 489.708 40.670  469.549 55.055  513.922 60.339  215.654 12.765 225.508 13.379 -9.853836      18.49115  
1 1 1 -6  -2  8  o 206.503 6.0807 428.249 25.114  427.907 35.447  428.593 35.585  206.422 8.5861 206.585 8.6128 -0.1627045     12.16149  
1 1 1 -6  -2  9  o 92.089  2.7223 84.829  5.0116  83.079  6.9603  86.712  7.2218  91.104  3.8200 93.074  3.8796 -1.969559      5.444579  
1 1 1 -6  -2  10 o 297.482 8.8384 895.562 52.548  875.974 72.684  917.011 76.059  294.120 12.356 300.843 12.641 -6.723083      17.67674  
1 1 1 -6  -2  11 o 118.125 3.4890 139.844 8.2403  137.820 11.484  141.992 11.830  117.247 4.8975 119.003 4.9707 -1.756500      6.978039  
1 1 1 -6  -2  12 o 197.643 5.8532 394.116 23.135  390.625 32.434  397.732 33.008  196.760 8.2419 198.526 8.3134 -1.766327      11.70645  
1 1 1 -6  -2  13 o 128.720 3.7997 166.549 9.7818  165.992 13.788  167.113 13.879  128.505 5.3649 128.936 5.3822 -0.4312744     7.599354  
1 1 1 -6  -2  14 o 158.338 6.6402 0.0000  0.0000  ?       ?       253.290 21.028  ?       ?      158.338 6.6402 ?              ?         
1 1 1 -6  -2  15 f 101.225 2.9945 103.008 6.0620  102.306 8.5228  103.727 8.6241  100.877 4.2244 101.573 4.2453 -0.6957626     5.988942  
1 1 1 -6  -2  16 o 21.495  1.6511 3.0780  0.5775  8.3906  1.3949  1.9790  0.6345  28.935  2.4105 14.054  2.2571 14.88050       3.302277  
1 1 1 -6  -2  17 o 106.343 4.4716 114.149 9.5104  114.149 9.5104  ?       ?       106.343 4.4716 ?       ?      ?              ?         
1 1 1 -6  -2  18 o 29.698  1.0496 8.8279  0.6229  8.8807  0.9013  8.7797  0.8617  29.782  1.5132 29.613  1.4550 0.1683102      2.099201  
1 1 1 -6  -2  19 o 61.038  1.8428 37.405  2.2496  37.459  3.1910  37.352  3.1718  61.081  2.6121 60.995  2.6001 0.8602142E-01  3.685587  
1 1 1 -6  -2  20 o 58.058  1.7586 33.841  2.0412  32.975  2.8380  34.769  2.9380  57.290  2.4769 58.826  2.4972 -1.536133      3.517249  
1 1 1 -6  -2  21 o 56.711  2.1136 32.575  2.2878  32.847  2.8464  32.078  3.8451  57.127  2.4912 56.295  3.4152 0.8321304      4.227249  
1 1 1 -6  -2  22 o 66.407  2.4468 45.097  3.0886  44.365  5.2296  45.488  3.8274  65.797  3.9740 67.018  2.8555 -1.221001      4.893571  
1 1 1 -6  -2  23 o 51.582  1.5932 26.905  1.6435  26.609  2.3195  27.202  2.3291  51.295  2.2609 51.868  2.2453 -0.5725021     3.186390  
1 1 1 -6  -2  24 o 51.908  2.2545 0.0000  0.0000  ?       ?       27.359  2.3405  ?       ?      51.908  2.2545 ?              ?         
1 1 1 -6  -2  25 o 41.925  1.3683 17.855  1.1467  17.095  1.6107  18.635  1.6330  41.011  1.9637 42.839  1.9060 -1.828259      2.736586  
1 1 1 -6  -2  26 o 17.180  0.9720 2.8671  0.3273  2.3867  0.4164  3.6443  0.5296  15.372  1.3543 18.989  1.3945 -3.617143      1.943916  
1 1 1 -6  -2  27 o 18.192  1.3777 3.3527  0.5013  3.3527  0.5013  ?       ?       18.192  1.3777 ?       ?      ?              ?         
1 1 1 -6  -2  28 o 15.488  1.5886 0.0000  0.0000  ?       ?       2.4512  0.4921  ?       ?      15.488  1.5886 ?              ?         
1 1 1 -6  -2  29 o 25.674  2.2689 0.0000  0.0000  ?       ?       6.9916  1.1650  ?       ?      25.674  2.2689 ?              ?         
1 1 1 -6  -2  30 o 26.031  0.9649 7.0230  0.4988  7.7692  0.6947  6.2291  0.7165  27.522  1.2620 24.540  1.4599 2.982101       1.929780  
1 1 1 -6  -2  31 o 9.1210  1.4121 1.1529  0.2247  1.3362  0.2528  0.4627  0.4905  11.400  1.1088 6.8418  2.5975 4.558303       2.824281  
1 1 1 -6  -2  34 o 10.891  1.6368 1.3078  0.3565  1.3078  0.3565  ?       ?       10.891  1.6368 ?       ?      ?              ?         
1 1 1 -6  -2  36 o 9.2400  1.3887 1.0865  0.2351  1.1544  0.2831  0.9357  0.4219  10.224  1.3843 8.2556  2.4079 1.968786       2.777482  
1 1 1 -6  -1  1  o 58.199  2.4295 33.921  2.8279  34.006  4.0081  33.837  3.9904  58.271  3.4392 58.126  3.4325 0.1451721      4.859012  
1 1 1 -6  -1  2  o 201.271 5.9664 408.322 23.991  396.710 33.003  421.332 34.935  198.267 8.3230 204.276 8.5510 -6.008636      11.93275  
1 1 1 -6  -1  3  o 187.681 5.5577 355.069 20.861  356.326 29.575  353.824 29.430  188.010 7.8653 187.352 7.8541 0.6589050      11.11535  
1 1 1 -6  -1  4  o 125.248 3.7076 157.379 9.2873  157.564 13.187  157.196 13.082  125.320 5.2611 125.176 5.2256 0.1437073      7.415281  
1 1 1 -6  -1  5  o 213.194 6.3161 458.000 26.929  453.459 37.806  462.677 38.367  212.125 8.9113 214.262 8.9533 -2.137619      12.63222  
1 1 1 -6  -1  6  o 205.163 6.0507 423.292 24.828  423.271 35.098  423.312 35.125  205.159 8.5540 205.168 8.5601 -0.9185791E-02 12.10150  
1 1 1 -6  -1  7  o 422.005 18.233 1849.99 153.519 1778.96 208.635 1933.86 226.707 413.564 25.224 430.447 26.334 -16.88385      36.46535  
1 1 1 -6  -1  8  o 94.213  3.9740 0.0000  0.0000  ?       ?       88.841  7.4881  ?       ?      94.213  3.9740 ?              ?         
1 1 1 -6  -1  9  o 574.038 17.481 3415.72 200.527 3334.62 276.794 3505.29 290.907 567.143 24.403 580.932 25.038 -13.78943      34.96256  
1 1 1 -6  -1  10 o 212.167 6.2695 452.572 26.589  443.446 36.873  462.457 38.377  209.952 8.7813 214.381 8.9507 -4.428299      12.53899  
1 1 1 -6  -1  11 o 229.574 6.8006 531.863 31.215  523.882 43.496  540.338 44.824  227.815 9.5464 231.333 9.6881 -3.518265      13.60119  
1 1 1 -6  -1  12 o 176.498 5.2246 313.083 18.415  303.085 25.219  324.503 26.952  173.505 7.2675 179.490 7.5079 -5.984924      10.44920  
1 1 1 -6  -1  13 o 62.328  1.8667 38.889  2.3267  39.229  3.3229  38.562  3.2589  62.595  2.6543 62.061  2.6256 0.5337257      3.733481  
1 1 1 -6  -1  14 o 146.614 6.1441 0.0000  0.0000  ?       ?       216.835 18.016  ?       ?      146.614 6.1441 ?              ?         
1 1 1 -6  -1  15 o 81.710  2.4225 66.998  3.9589  67.005  5.6064  66.991  5.5910  81.714  3.4305 81.706  3.4214 0.7698059E-02  4.845031  
1 1 1 -6  -1  16 o 85.737  3.6196 74.197  6.2040  75.354  8.9311  73.119  8.6245  86.374  5.1700 85.100  5.0673 1.273804       7.239235  
1 1 1 -6  -1  17 o 35.365  2.5688 12.546  1.8169  12.546  1.8169  ?       ?       35.365  2.5688 ?       ?      ?              ?         
1 1 1 -6  -1  18 o 65.560  1.9724 43.163  2.5858  43.236  3.6926  43.093  3.6221  65.612  2.8140 65.508  2.7646 0.1037445      3.944824  
1 1 1 -6  -1  19 o 71.610  2.1482 51.558  3.0765  51.365  4.3636  51.748  4.3382  71.475  3.0525 71.745  3.0234 -0.2695770     4.296378  
1 1 1 -6  -1  20 o 31.740  1.1103 9.9052  0.6975  8.8075  0.9101  11.468  1.0859  29.650  1.5348 33.830  1.6049 -4.179787      2.220638  
1 1 1 -6  -1  21 o 83.098  3.1274 67.503  4.6404  64.087  5.3927  77.250  9.1086  79.570  3.3886 86.627  5.2574 -7.057251      6.254815  
1 1 1 -6  -1  22 o 38.693  1.4925 14.940  1.0933  15.514  1.8943  14.653  1.3387  39.203  2.4161 38.183  1.7530 1.019096       2.985035  
1 1 1 -6  -1  23 o 64.445  1.9672 42.271  2.5354  42.033  3.5952  42.506  3.5761  64.258  2.7975 64.631  2.7665 -0.3734360     3.934405  
1 1 1 -6  -1  24 o 19.562  1.0365 3.6681  0.3932  5.2653  0.6319  2.6587  0.5023  22.878  1.3809 16.245  1.5462 6.633305       2.073053  
1 1 1 -6  -1  25 o 41.988  1.3684 17.688  1.1351  19.381  1.7774  16.523  1.4750  43.625  2.0372 40.351  1.8277 3.274548       2.736884  
1 1 1 -6  -1  26 o 7.0672  1.3636 0.5905  0.1900  0.6862  0.2092  0.1395  0.4541  8.2449  1.2688 5.8896  2.4140 2.355317       2.727185  
1 1 1 -6  -1  27 o 11.505  1.0755 1.3348  0.2475  1.3348  0.2475  ?       ?       11.505  1.0755 ?       ?      ?              ?         
1 1 1 -6  -1  28 o 15.511  0.9580 2.3824  0.2545  2.3242  0.2908  2.5725  0.5257  15.182  0.9578 15.840  1.6593 -0.6582127     1.915919  
1 1 1 -6  -1  29 o 21.964  1.3791 4.8571  0.5372  4.6390  0.6232  5.4869  1.0593  21.257  1.4659 22.671  2.3363 -1.413260      2.758126  
1 1 1 -6  -1  30 o 10.350  1.1712 1.0951  0.2424  1.0951  0.2424  ?       ?       10.350  1.1712 ?       ?      ?              ?         
1 1 1 -6  -1  31 o 5.8058  1.4236 0.3673  0.2052  0.4670  0.2325  0.0163  0.4364  6.4777  1.7523 5.1339  2.2441 1.343750       2.847166  
1 1 1 -6  -1  32 o 13.263  1.2904 2.2267  0.2754  2.7259  0.3382  1.2430  0.4747  16.277  1.0388 10.249  2.3626 6.028490       2.580828  
1 1 1 -6  -1  33 o 4.7903  2.1919 0.0000  0.0000  ?       ?       -0.1559 0.4756  ?       ?      4.7903  2.1919 ?              ?         
1 1 1 -6  -1  34 o 6.6342  1.5523 0.3700  0.2734  -0.0304 0.3495  1.0019  0.4390  4.3890  1.9563 8.8795  2.4105 -4.490527      3.104504  
1 1 1 -6  -1  35 o 6.1844  1.9358 0.4596  0.2657  0.4596  0.2657  ?       ?       6.1844  1.9358 ?       ?      ?              ?         
1 1 1 -6  0   1  o 45.411  1.9133 19.959  1.6927  17.838  2.1235  23.655  2.8036  42.215  2.5150 48.607  2.8839 -6.391197      3.826548  
1 1 1 -6  0   2  o 247.913 10.622 631.445 52.425  598.635 70.215  672.778 78.807  240.914 14.573 254.912 15.458 -13.99811      21.24378  
1 1 1 -6  0   4  o 114.228 3.3678 130.840 7.6921  128.957 10.733  132.829 11.030  113.385 4.7330 115.071 4.7925 -1.685295      6.735692  
1 1 1 -6  0   5  o 235.866 7.0011 562.377 33.021  556.315 46.200  568.709 47.215  234.581 9.8473 237.152 9.9545 -2.570511      14.00218  
1 1 1 -6  0   6  o 212.832 6.2917 455.984 26.779  459.013 38.168  453.048 37.582  213.522 8.9378 212.143 8.8576 1.379272       12.58338  
1 1 1 -6  0   7  o 197.541 8.2768 387.432 32.283  356.760 41.832  432.598 50.763  188.115 11.119 206.966 12.264 -18.85027      16.55356  
1 1 1 -6  0   8  o 102.767 4.2882 102.969 8.6249  92.942  10.924  119.566 14.054  96.317  5.6708 109.216 6.4341 -12.89886      8.576465  
1 1 1 -6  0   9  o 248.090 7.3302 619.444 36.369  614.659 51.078  624.364 51.795  247.124 10.335 249.057 10.398 -1.933273      14.66034  
1 1 1 -6  0   10 o 149.738 4.4090 224.871 13.203  223.582 18.567  226.191 18.780  149.305 6.2176 150.171 6.2527 -0.8660126     8.817915  
1 1 1 -6  0   11 o 165.840 4.9023 276.325 16.257  279.669 23.254  273.129 22.736  166.817 6.9700 164.864 6.8955 1.953278       9.804530  
1 1 1 -6  0   12 o 217.172 6.4523 476.651 28.023  480.366 39.944  473.050 39.324  217.996 9.1616 216.348 9.0882 1.647842       12.90464  
1 1 1 -6  0   13 o 105.580 3.1215 111.738 6.5856  114.605 9.5578  109.146 9.0868  106.864 4.4720 104.297 4.3562 2.566315       6.243018  
1 1 1 -6  0   14 o 124.481 3.6824 155.835 9.1629  158.934 13.218  152.968 12.714  125.663 5.2591 123.298 5.1557 2.365837       7.364721  
1 1 1 -6  0   15 o 109.826 3.2529 121.352 7.1431  119.646 9.9605  123.159 10.249  109.037 4.5675 110.616 4.6328 -1.579010      6.505788  
1 1 1 -6  0   16 f 161.629 6.9603 270.859 22.499  272.371 32.021  269.386 31.618  162.053 9.8799 161.205 9.8067 0.8478699      13.92064  
1 1 1 -6  0   17 o 29.538  1.7814 8.6919  1.0256  6.2598  1.3836  11.658  1.5281  24.974  2.7702 34.103  2.2404 -9.129091      3.562742  
1 1 1 -6  0   18 o 81.919  2.4467 67.494  4.0054  69.002  5.8043  66.123  5.5343  82.784  3.5057 81.053  3.4140 1.731049       4.893382  
1 1 1 -6  0   19 o 154.165 4.6420 243.584 14.312  241.793 20.095  245.428 20.387  153.603 6.5413 154.726 6.5881 -1.123596      9.283965  
1 1 1 -6  0   20 o 62.977  1.9138 39.465  2.3927  36.505  3.1588  43.448  3.6650  60.249  2.6215 65.705  2.7890 -5.455906      3.827590  
1 1 1 -6  0   21 o 83.217  3.1387 68.682  4.7590  65.866  5.6160  75.854  8.9634  80.621  3.4830 85.814  5.2226 -5.192940      6.277458  
1 1 1 -6  0   22 o 79.075  2.9447 64.452  4.3982  64.147  7.5580  64.608  5.4083  78.552  4.8108 79.598  3.3973 -1.045120      5.889415  
1 1 1 -6  0   23 o 48.829  1.4970 24.000  1.4583  25.575  2.1578  22.676  1.9785  50.290  2.1453 47.368  2.0884 2.922230       2.993966  
1 1 1 -6  0   24 o 24.032  0.9215 5.2973  0.4030  4.6710  0.4688  7.0706  0.7888  21.571  1.0866 26.494  1.4886 -4.923630      1.842947  
1 1 1 -6  0   25 o 13.824  0.9973 1.9200  0.2758  1.9200  0.2758  ?       ?       13.824  0.9973 ?       ?      ?              ?         
1 1 1 -6  0   26 o 9.5464  2.4036 0.0000  0.0000  ?       ?       0.9803  0.4590  ?       ?      9.5464  2.4036 ?              ?         
1 1 1 -6  0   27 o 17.127  1.0198 2.9569  0.3493  2.9569  0.3493  ?       ?       17.127  1.0198 ?       ?      ?              ?         
1 1 1 -6  0   28 o 9.3348  1.3956 1.1775  0.2263  1.4038  0.2575  0.4097  0.4741  11.781  1.0927 6.8889  2.5684 4.891858       2.791143  
1 1 1 -6  0   29 o 15.224  1.7378 2.6779  0.3862  2.7689  0.4294  2.2929  0.8834  16.457  1.3045 13.991  3.2216 2.465470       3.475672  
1 1 1 -6  0   30 o 9.0346  1.3918 0.8419  0.2515  0.8419  0.2515  ?       ?       9.0346  1.3918 ?       ?      ?              ?         
1 1 1 -6  0   31 o 3.9682  1.7116 0.0090  0.2474  0.0090  0.2474  ?       ?       3.9682  1.7116 ?       ?      ?              ?         
1 1 1 -6  0   32 o 18.725  0.9423 3.6152  0.3286  3.5020  0.3958  3.8661  0.5893  18.417  1.0746 19.033  1.5481 -0.6150417     1.884520  
1 1 1 -6  0   33 o 4.5739  2.1016 -0.1714 0.4424  -0.1714 0.4424  ?       ?       4.5739  2.1016 ?       ?      ?              ?         
1 1 1 -6  0   34 o 7.7812  2.3481 0.7702  0.3958  0.7702  0.3958  ?       ?       7.7812  2.3481 ?       ?      ?              ?         
1 1 1 -6  0   35 o 3.9057  1.2689 -0.0893 0.2199  0.0132  0.2618  -0.3350 0.4054  3.9163  1.7248 3.8952  1.8616 0.2107191E-01  2.537771  
1 1 1 -6  1   1  o 69.124  2.8896 46.329  3.8921  41.453  4.8843  54.813  6.4422  64.316  3.7971 73.933  4.3568 -9.617249      5.779222  
1 1 1 -6  1   2  o 153.899 6.4622 238.869 19.834  228.966 26.858  250.749 29.415  150.446 8.9261 157.353 9.3470 -6.906860      12.92443  
1 1 1 -6  1   3  o 231.128 6.8682 541.573 31.745  536.294 44.456  547.065 45.344  229.995 9.6647 232.261 9.7614 -2.266220      13.73647  
1 1 1 -6  1   4  o 125.567 3.7141 158.291 9.3272  157.753 13.154  158.836 13.227  125.353 5.2469 125.782 5.2580 -0.4283066     7.428110  
1 1 1 -6  1   5  o 257.269 7.6574 670.790 39.387  681.501 56.592  660.727 54.852  259.232 10.915 255.306 10.742 3.925598       15.31482  
1 1 1 -6  1   6  o 238.691 7.0851 574.108 33.793  588.383 49.038  561.197 46.635  241.486 10.153 235.896 9.8846 5.590195       14.17028  
1 1 1 -6  1   7  o 291.647 12.347 862.441 71.672  817.273 95.846  919.735 107.948 283.213 16.921 300.080 17.986 -16.86743      24.69497  
1 1 1 -6  1   8  o 142.495 5.9495 197.874 16.560  177.977 20.888  231.547 27.173  133.173 7.8423 151.818 8.9490 -18.64510      11.89904  
1 1 1 -6  1   9  o 368.248 10.967 1374.89 80.717  1407.00 116.783 1345.52 111.690 372.300 15.684 364.195 15.334 8.104980       21.93426  
1 1 1 -6  1   10 o 303.359 9.0265 931.362 54.731  951.299 79.108  913.059 75.800  306.427 12.908 300.290 12.621 6.136353       18.05306  
1 1 1 -6  1   11 o 64.158  1.9358 41.008  2.4748  43.297  3.6948  39.145  3.3329  65.773  2.8088 62.543  2.6645 3.230152       3.871541  
1 1 1 -6  1   12 o 36.760  1.7173 13.518  1.2626  13.518  1.2626  ?       ?       36.760  1.7173 ?       ?      ?              ?         
1 1 1 -6  1   13 o 170.168 5.0458 292.071 17.161  298.755 24.834  285.962 23.740  172.011 7.2188 168.325 7.0520 3.686172       10.09164  
1 1 1 -6  1   14 o 82.104  2.4380 67.566  4.0018  66.316  5.5658  68.903  5.7580  81.320  3.4221 82.888  3.4734 -1.567642      4.875978  
1 1 1 -6  1   15 o 127.664 3.7903 163.982 9.6538  171.459 14.269  157.670 13.109  130.314 5.4749 125.014 5.2432 5.300415       7.580593  
1 1 1 -6  1   16 o 75.752  3.2230 56.018  4.7560  65.882  7.8734  50.351  5.9678  80.792  4.8727 70.712  4.2198 10.07990       6.445902  
1 1 1 -6  1   17 o 57.629  1.7493 33.137  2.0090  31.360  2.7049  35.323  3.0003  55.919  2.4186 59.339  2.5281 -3.420692      3.498683  
1 1 1 -6  1   18 o 85.752  2.5585 74.088  4.3880  74.076  6.2144  74.099  6.1966  85.744  3.6238 85.759  3.6128 -0.1500702E-01 5.117068  
1 1 1 -6  1   19 o 38.688  1.2969 14.979  1.0026  14.119  1.3938  15.901  1.4433  37.537  1.8565 39.838  1.8114 -2.300827      2.593826  
1 1 1 -6  1   20 o 31.487  1.7042 9.9400  1.0732  9.9400  1.0732  ?       ?       31.487  1.7042 ?       ?      ?              ?         
1 1 1 -6  1   21 o 49.680  2.1546 24.878  2.1344  24.074  2.8899  25.841  3.1658  48.816  2.9600 50.545  3.1317 -1.728996      4.309186  
1 1 1 -6  1   22 o 40.500  1.2647 16.455  1.0203  16.051  1.3755  16.949  1.5215  39.957  1.7212 41.042  1.8536 -1.085297      2.529492  
1 1 1 -6  1   23 o 18.255  0.9700 3.3107  0.3176  3.2636  0.3728  3.4352  0.6065  18.040  1.0331 18.469  1.6420 -0.4289150     1.940010  
1 1 1 -6  1   24 o 56.727  1.7368 32.843  1.9697  33.800  2.8333  31.948  2.7401  57.523  2.4628 55.932  2.4495 1.591572       3.473547  
1 1 1 -6  1   25 o 17.470  1.0159 3.0672  0.3550  3.0672  0.3550  ?       ?       17.470  1.0159 ?       ?      ?              ?         
1 1 1 -6  1   26 o 32.086  1.0654 10.465  0.6824  10.848  0.9484  10.054  0.9826  32.712  1.4496 31.459  1.5618 1.253378       2.130804  
1 1 1 -6  1   27 o 46.368  1.4590 22.120  1.3491  23.772  2.0031  20.749  1.8251  47.925  2.0899 44.812  2.0364 3.113079       2.917962  
1 1 1 -6  1   28 o 6.3624  1.9175 0.4245  0.2641  0.4245  0.2641  ?       ?       6.3624  1.9175 ?       ?      ?              ?         
1 1 1 -6  1   29 o 12.850  1.5941 1.0258  0.2852  0.7765  0.3007  3.2610  0.9004  8.4613  1.8287 17.238  2.6116 -8.776901      3.188166  
1 1 1 -6  1   30 o 13.864  1.8756 0.0000  0.0000  ?       ?       2.0366  0.5200  ?       ?      13.864  1.8756 ?              ?         
1 1 1 -6  1   31 o 10.893  1.3565 1.7656  0.2713  2.4881  0.3332  0.3437  0.4675  15.532  1.0727 6.2549  2.4920 9.276716       2.713053  
1 1 1 -6  1   33 o 8.4592  1.8602 0.8893  0.3444  0.6963  0.4403  1.1932  0.5526  7.4519  2.5017 9.4665  2.7538 -2.014570      3.720459  
1 1 1 -6  1   34 o 12.894  2.1031 0.0000  0.0000  ?       ?       2.0085  0.5423  ?       ?      12.894  2.1031 ?              ?         
1 1 1 -6  1   35 o 11.260  1.3218 1.4548  0.2563  1.3910  0.2993  1.6298  0.4960  11.287  1.3261 11.234  2.2870 0.5295944E-01  2.643608  
1 1 1 -6  2   1  o 152.583 6.4094 234.159 19.466  249.619 29.302  221.947 26.043  157.011 9.3314 148.156 8.7891 8.854919       12.81882  
1 1 1 -6  2   2  o 167.546 7.0528 283.939 23.579  273.339 32.070  296.413 34.789  164.201 9.7654 170.891 10.179 -6.689758      14.10553  
1 1 1 -6  2   3  o 111.401 3.2833 124.481 7.3144  125.612 10.440  123.390 10.251  111.896 4.6648 110.906 4.6215 0.9906616      6.566540  
1 1 1 -6  2   4  o 86.838  2.5638 75.514  4.4512  76.809  6.3941  74.296  6.2003  87.559  3.6513 86.117  3.5999 1.441704       5.127538  
1 1 1 -6  2   5  o 62.117  1.8442 38.338  2.2780  41.113  3.4510  36.196  3.0325  64.093  2.6922 60.142  2.5211 3.951786       3.688353  
1 1 1 -6  2   6  o 346.000 10.340 1216.88 71.500  1247.99 103.577 1188.56 98.822  350.153 14.790 341.849 14.454 8.304108       20.68027  
1 1 1 -6  2   7  o 141.447 5.9029 199.194 16.583  186.932 21.953  215.492 25.309  136.444 8.0446 146.451 8.6407 -10.00693      11.80582  
1 1 1 -6  2   8  o 376.194 11.250 1433.11 84.512  1480.69 123.656 1391.41 115.769 381.948 16.188 370.440 15.626 11.50717       22.49901  
1 1 1 -6  2   9  o 313.440 9.2943 992.118 58.207  1019.33 84.605  967.661 80.205  317.468 13.325 309.411 12.961 8.057190       18.58865  
1 1 1 -6  2   10 o 168.985 4.9843 286.327 16.825  295.157 24.530  278.482 23.121  171.430 7.1544 166.539 6.9417 4.891800       9.968595  
1 1 1 -6  2   11 o 109.854 3.2424 120.589 7.1062  126.069 10.503  115.962 9.6507  112.143 4.6827 107.565 4.4860 4.578217       6.484745  
1 1 1 -6  2   12 o 129.921 3.8507 167.822 9.9240  182.361 15.248  157.138 13.071  134.732 5.6587 125.110 5.2239 9.621880       7.701309  
1 1 1 -6  2   13 o 135.977 4.0219 185.611 10.915  193.416 16.073  178.931 14.870  138.605 5.7979 133.348 5.5755 5.257446       8.043792  
1 1 1 -6  2   14 o 150.785 4.4728 228.710 13.445  240.922 20.008  218.657 18.154  154.402 6.4793 147.167 6.1679 7.235352       8.945633  
1 1 1 -6  2   15 o 71.721  2.1434 51.475  3.0685  53.543  4.5138  49.698  4.1839  73.053  3.0894 70.389  2.9719 2.663132       4.286829  
1 1 1 -6  2   16 o 134.553 5.7554 184.413 15.378  199.437 23.486  173.136 20.347  139.173 8.4375 129.932 7.8299 9.241135       11.51080  
1 1 1 -6  2   17 o 115.254 3.4318 134.431 7.9096  133.255 11.088  135.649 11.286  114.747 4.8316 115.761 4.8748 -1.013748      6.863499  
1 1 1 -6  2   18 o 59.850  1.7921 35.799  2.1366  34.300  2.8730  37.653  3.1958  58.461  2.4572 61.238  2.6094 -2.776688      3.584197  
1 1 1 -6  2   19 o 52.767  1.5994 27.711  1.6758  26.200  2.2173  29.724  2.5590  51.110  2.1692 54.424  2.3510 -3.314655      3.198822  
1 1 1 -6  2   20 o 58.136  1.7562 33.995  2.0412  33.929  2.8471  34.064  2.9281  58.083  2.4509 58.190  2.5160 -0.1065063     3.512413  
1 1 1 -6  2   21 o 53.444  2.3264 28.856  2.4771  27.778  3.3352  30.182  3.6991  52.359  3.1850 54.530  3.3918 -2.171116      4.652801  
1 1 1 -6  2   22 o 10.573  1.3512 1.7564  0.2807  2.4151  0.3247  -0.1914 0.5583  15.524  1.0457 5.6221  2.4919 9.902186       2.702461  
1 1 1 -6  2   23 o 30.767  1.0567 9.5261  0.6442  9.5275  0.8551  9.5243  0.9796  30.783  1.3890 30.752  1.5928 0.3117943E-01  2.113317  
1 1 1 -6  2   24 o 5.3046  1.4407 0.2115  0.2085  0.3374  0.2245  -0.5769 0.5618  5.7713  1.7738 4.8379  2.2707 0.9333987      2.881348  
1 1 1 -6  2   25 o 45.219  1.4144 20.847  1.2777  20.812  1.7649  20.885  1.8521  45.201  1.9523 45.238  2.0471 -0.3722000E-01 2.828748  
1 1 1 -6  2   26 o 37.128  1.2285 14.062  0.9108  15.096  1.2984  13.060  1.2780  38.492  1.6866 35.763  1.7868 2.729210       2.457089  
1 1 1 -6  2   27 o 24.068  1.0024 5.9874  0.4734  7.0128  0.6530  4.8521  0.6871  26.321  1.2405 21.814  1.5750 4.507540       2.004891  
1 1 1 -6  2   28 o 12.483  1.7657 2.2760  0.3719  2.7334  0.4210  0.6516  0.7934  16.390  1.2842 8.5768  3.2896 7.813354       3.531438  
1 1 1 -6  2   29 o 24.185  0.9670 5.6974  0.4355  5.1894  0.5183  6.9171  0.8032  22.550  1.1492 25.819  1.5554 -3.269434      1.933901  
1 1 1 -6  2   30 o 7.5539  1.9839 0.4580  0.2437  0.4312  0.2527  0.8116  0.9181  6.2917  1.8717 8.8160  3.4987 -2.524370      3.967890  
1 1 1 -6  2   31 o 6.7295  2.6034 0.0000  0.0000  ?       ?       0.4682  0.4994  ?       ?      6.7295  2.6034 ?              ?         
1 1 1 -6  2   32 o 8.5544  1.4404 1.0935  0.2646  1.3516  0.2967  0.0902  0.5850  11.305  1.3124 5.8037  2.5644 5.501333       2.880721  
1 1 1 -6  2   33 o 4.4531  2.0634 -0.2031 0.4378  -0.2031 0.4378  ?       ?       4.4531  2.0634 ?       ?      ?              ?         
1 1 1 -6  2   34 o 4.3364  2.0745 0.0000  0.0000  ?       ?       -0.4198 0.5067  ?       ?      4.3364  2.0745 ?              ?         
1 1 1 -6  2   35 o 3.4020  1.7020 0.0000  0.0000  ?       ?       -1.1238 0.4995  ?       ?      3.4020  1.7020 ?              ?         
1 1 1 -6  3   1  o 189.767 8.0216 360.672 30.030  404.522 47.399  331.266 38.814  199.058 11.906 180.475 10.753 18.58293       16.04311  
1 1 1 -6  3   2  o 145.069 4.2817 211.576 12.422  213.009 17.688  210.181 17.449  145.551 6.0763 144.587 6.0342 0.9640045      8.563460  
1 1 1 -6  3   5  o 444.108 13.526 2041.45 120.098 2079.24 172.677 2006.04 167.147 447.972 19.273 440.244 18.983 7.727783       27.05230  
1 1 1 -6  3   6  o 145.645 4.2915 212.645 12.499  210.332 17.485  215.062 17.873  144.838 6.0360 146.453 6.1020 -1.615402      8.582982  
1 1 1 -6  3   7  f 325.148 13.806 1068.36 88.937  993.153 116.580 1173.07 137.557 311.924 18.687 338.372 20.326 -26.44867      27.61111  
1 1 1 -6  3   8  o 95.484  2.8399 90.577  5.3906  97.256  8.1808  85.452  7.1665  98.569  4.1498 92.400  3.8780 6.169197       5.679742  
1 1 1 -6  3   9  o 282.134 8.3638 802.088 47.115  832.151 69.087  775.951 64.419  287.017 12.035 277.251 11.617 9.766266       16.72765  
1 1 1 -6  3   10 o 132.983 3.9279 177.193 10.438  181.290 15.132  173.473 14.418  134.443 5.6276 131.523 5.4812 2.920486       7.855789  
1 1 1 -6  3   11 o 109.826 3.2424 120.468 7.1009  126.600 10.542  115.375 9.6074  112.368 4.6908 107.284 4.4776 5.084694       6.484770  
1 1 1 -6  3   12 o 235.131 7.0055 561.603 32.944  563.525 46.682  559.697 46.498  235.531 9.9099 234.731 9.9046 0.7993774      14.01100  
1 1 1 -6  3   13 o 68.590  2.0488 46.208  2.7647  42.365  3.5473  52.156  4.4127  65.035  2.7273 72.144  3.0582 -7.109650      4.097651  
1 1 1 -6  3   14 o 112.513 3.3327 127.188 7.4907  123.812 10.300  130.978 10.913  110.941 4.6422 114.086 4.7829 -3.144745      6.665335  
1 1 1 -6  3   15 o 50.129  2.1292 25.212  2.1340  25.228  2.9819  25.196  3.0553  50.147  2.9732 50.110  3.0486 0.3623199E-01  4.258335  
1 1 1 -6  3   16 o 84.261  3.5560 69.735  5.8529  62.832  7.3837  81.405  9.6007  78.877  4.6805 89.645  5.3549 -10.76804      7.112068  
1 1 1 -6  3   17 o 112.277 3.3410 127.272 7.4877  123.028 10.214  132.202 11.009  110.284 4.6308 114.269 4.8171 -3.984810      6.682012  
1 1 1 -6  3   18 o 54.828  1.6568 30.103  1.8150  31.423  2.6408  28.921  2.4986  55.964  2.3594 53.692  2.3268 2.272072       3.313696  
1 1 1 -6  3   19 o 123.619 3.7081 155.402 9.1434  149.251 12.399  162.734 13.537  121.002 5.1236 126.235 5.3618 -5.233337      7.416194  
1 1 1 -6  3   20 o 27.199  1.5502 7.0587  0.7943  6.3962  0.9544  8.5519  1.4329  25.244  1.8904 29.153  2.4575 -3.908787      3.100438  
1 1 1 -6  3   21 o 25.899  1.2414 6.7591  0.6361  6.6011  0.9673  6.8795  0.8443  25.622  1.8877 26.176  1.6127 -0.5539989     2.482759  
1 1 1 -6  3   22 o 40.178  1.2961 15.899  1.0212  14.550  1.3006  18.069  1.6493  38.023  1.7102 42.332  1.9480 -4.309456      2.592240  
1 1 1 -6  3   23 o 12.871  1.4070 1.6590  0.2667  1.6347  0.2931  1.7759  0.6433  12.760  1.1485 12.983  2.5690 -0.2224770     2.814028  
1 1 1 -6  3   25 o 12.945  1.2307 1.4651  0.2569  1.3231  0.2827  2.1366  0.6148  11.454  1.2341 14.435  2.1296 -2.981313      2.461328  
1 1 1 -6  3   26 o 13.964  1.0718 1.9656  0.2993  1.9656  0.2993  ?       ?       13.964  1.0718 ?       ?      ?              ?         
1 1 1 -6  3   27 o 6.1603  1.4564 0.4108  0.2192  0.5508  0.2358  -0.4785 0.5945  7.1941  1.6699 5.1265  2.3867 2.067605       2.912843  
1 1 1 -6  3   28 o 32.964  2.4805 0.0000  0.0000  ?       ?       11.674  1.6354  ?       ?      32.964  2.4805 ?              ?         
1 1 1 -6  3   30 o 5.1393  1.5279 0.1356  0.2540  0.2881  0.2724  -0.8786 0.7024  5.4292  1.9569 4.8494  2.3471 0.5798526      3.055841  
1 1 1 -6  3   31 o 6.8309  1.9609 0.5304  0.2820  0.5304  0.2820  ?       ?       6.8309  1.9609 ?       ?      ?              ?         
1 1 1 -6  3   32 o 6.3845  1.7830 0.2636  0.4029  0.7929  0.5123  -0.5947 0.6524  7.9109  2.6984 4.8580  2.3312 3.052924       3.565931  
1 1 1 -6  3   33 o 5.9339  1.4586 -0.2470 0.2447  -0.6723 0.2802  1.1194  0.5022  2.6310  1.3121 9.2367  2.6056 -6.605680      2.917288  
1 1 1 -6  3   34 o 9.2220  1.6751 0.9751  0.2976  0.9751  0.2976  ?       ?       9.2220  1.6751 ?       ?      ?              ?         
1 1 1 -6  4   1  o 140.616 5.9120 190.756 16.033  233.806 27.415  168.376 19.766  152.017 9.0169 129.215 7.6486 22.80228       11.82394  
1 1 1 -6  4   2  o 40.464  1.2222 16.377  0.9890  16.696  1.4101  16.067  1.3875  40.852  1.7258 40.076  1.7311 0.7765617      2.444419  
1 1 1 -6  4   3  o 135.698 3.9989 183.971 10.811  194.929 16.169  175.112 14.539  139.320 5.8028 132.077 5.5039 7.243378       7.997817  
1 1 1 -6  4   4  o 287.875 8.5833 841.228 49.418  840.206 69.805  842.254 69.971  287.702 12.131 288.048 12.146 -0.3454285     17.16661  
1 1 1 -6  4   5  o 290.539 8.6251 852.162 50.036  883.917 73.345  824.518 68.433  295.533 12.409 285.546 11.983 9.987762       17.25015  
1 1 1 -6  4   6  o 27.896  1.4326 7.3664  0.7640  6.4753  0.9302  9.2135  1.3393  25.444  1.8280 30.349  2.2064 -4.905226      2.865292  
1 1 1 -6  4   7  o 277.437 8.2215 773.766 45.526  747.744 62.052  804.099 66.998  272.441 11.388 282.433 11.861 -9.992035      16.44291  
1 1 1 -6  4   8  o 318.662 9.4677 1018.99 59.968  1096.01 91.089  960.074 79.668  329.087 13.840 308.238 12.923 20.84875       18.93531  
1 1 1 -6  4   9  o 263.186 7.8031 699.067 41.051  687.218 56.952  711.882 59.225  260.894 10.915 265.478 11.154 -4.584229      15.60616  
1 1 1 -6  4   10 o 68.487  2.0434 45.368  2.7280  53.973  4.5123  40.411  3.4247  73.429  3.0726 63.545  2.6947 9.883877       4.086851  
1 1 1 -6  4   11 o 121.292 3.5921 144.342 8.5584  131.397 10.934  164.815 13.751  114.453 4.7768 128.132 5.3660 -13.67925      7.184112  
1 1 1 -6  4   12 o 38.127  1.7164 14.544  1.3088  14.544  1.3088  ?       ?       38.127  1.7164 ?       ?      ?              ?         
1 1 1 -6  4   13 o 70.962  2.9998 0.0000  0.0000  ?       ?       50.465  4.2575  ?       ?      70.962  2.9998 ?              ?         
1 1 1 -6  4   14 o 44.125  1.3801 19.235  1.2082  21.561  1.8580  17.531  1.5903  46.404  2.0020 41.846  1.9002 4.558357       2.760234  
1 1 1 -6  4   15 o 69.752  2.9312 48.879  4.0833  50.795  5.9718  47.197  5.5959  71.026  4.2040 68.477  4.0859 2.548920       5.862425  
1 1 1 -6  4   16 o 102.705 4.3133 106.449 8.8599  106.449 8.8599  ?       ?       102.705 4.3133 ?       ?      ?              ?         
1 1 1 -6  4   17 o 132.555 3.9681 178.822 10.518  176.902 14.714  180.828 15.041  131.840 5.5802 133.269 5.6432 -1.428391      7.936269  
1 1 1 -6  4   18 o 70.356  2.1022 49.725  2.9560  49.016  4.0936  50.498  4.2730  69.837  2.9308 70.875  3.0145 -1.037773      4.204393  
1 1 1 -6  4   19 o 89.519  3.2706 82.933  5.6736  87.700  7.3111  75.717  8.9957  93.031  3.9294 86.008  5.2296 7.023346       6.541262  
1 1 1 -6  4   20 o 79.944  3.4458 65.176  5.4807  70.102  8.2776  61.332  7.3135  82.552  5.0136 77.335  4.7285 5.216965       6.891606  
1 1 1 -6  4   21 o 61.446  1.8743 38.229  2.3031  38.692  3.2439  37.759  3.2704  61.829  2.6233 61.064  2.6778 0.7650795      3.748653  
1 1 1 -6  4   22 o 21.878  1.0189 4.7430  0.4144  4.6295  0.4983  4.9980  0.7465  21.479  1.1599 22.277  1.6754 -0.7972279     2.037723  
1 1 1 -6  4   23 o 50.054  1.5494 25.246  1.5378  23.884  2.0248  27.102  2.3639  48.511  2.0869 51.598  2.2907 -3.087097      3.098808  
1 1 1 -6  4   24 o 7.1324  1.6920 0.5361  0.2380  0.5361  0.2380  ?       ?       7.1324  1.6920 ?       ?      ?              ?         
1 1 1 -6  4   25 o 22.463  1.0417 4.8250  0.4286  4.4338  0.5037  5.8509  0.8158  20.960  1.2016 23.967  1.7019 -3.006985      2.083344  
1 1 1 -6  4   26 o 15.275  1.0815 2.3549  0.3304  2.3549  0.3304  ?       ?       15.275  1.0815 ?       ?      ?              ?         
1 1 1 -6  4   27 o 38.802  1.8407 15.994  1.4256  17.402  2.0807  14.748  1.9573  40.434  2.5730 37.170  2.6329 3.264084       3.681316  
1 1 1 -6  4   28 o 17.716  1.8078 0.0000  0.0000  ?       ?       3.2785  0.6405  ?       ?      17.716  1.8078 ?              ?         
1 1 1 -6  4   29 o 9.8957  1.4535 1.4697  0.2942  1.9345  0.3384  0.0310  0.5952  13.739  1.2314 6.0526  2.6333 7.686272       2.906994  
1 1 1 -6  4   30 o 10.323  1.4526 1.1244  0.2999  1.1244  0.2999  ?       ?       10.323  1.4526 ?       ?      ?              ?         
1 1 1 -6  4   31 o 13.196  1.8272 1.7876  0.4523  1.1077  0.5389  3.4071  0.8318  9.3670  2.7179 17.025  2.4429 -7.657807      3.654404  
1 1 1 -6  4   33 o 10.215  1.4036 1.6798  0.2902  2.2348  0.3423  0.2623  0.5471  14.518  1.1789 5.9120  2.5476 8.605701       2.807154  
1 1 1 -6  4   34 o 4.9419  2.3149 0.0000  0.0000  ?       ?       -0.1484 0.5736  ?       ?      4.9419  2.3149 ?              ?         
1 1 1 -6  5   1  o 317.722 9.5155 1030.92 60.458  1041.03 86.313  1021.19 84.711  319.219 13.519 316.226 13.394 2.993500       19.03095  
1 1 1 -6  5   2  o 71.910  2.1222 51.692  3.0489  53.198  4.4364  50.344  4.1972  72.900  3.0428 70.919  2.9591 1.980675       4.244398  
1 1 1 -6  5   3  o 416.682 12.588 1786.45 104.828 1830.09 151.819 1746.69 144.919 421.396 18.014 411.968 17.589 9.428131       25.17651  
1 1 1 -6  5   4  o 206.580 6.1115 425.130 25.062  461.693 38.367  397.916 33.100  214.211 8.9554 198.950 8.3188 15.26137       12.22300  
1 1 1 -6  5   5  o 215.305 9.0383 458.550 38.272  417.915 49.044  521.829 61.203  203.488 12.051 227.122 13.474 -23.63454      18.07655  
1 1 1 -6  5   6  o 83.365  3.5489 0.0000  0.0000  ?       ?       69.547  5.9170  ?       ?      83.365  3.5489 ?              ?         
1 1 1 -6  5   7  o 276.282 8.1699 768.914 45.119  784.372 65.119  754.641 62.573  278.928 11.673 273.636 11.434 5.292145       16.33975  
1 1 1 -6  5   8  o 444.311 13.404 2024.30 119.014 1980.61 164.411 2072.40 172.503 439.428 18.707 449.194 19.201 -9.766022      26.80785  
1 1 1 -6  5   9  o 150.990 4.4546 227.717 13.400  241.359 20.044  216.695 18.018  155.042 6.4640 146.937 6.1310 8.105148       8.909159  
1 1 1 -6  5   10 f 60.997  1.8834 36.091  2.2478  42.778  3.6722  32.084  2.8425  65.374  2.8086 56.621  2.5101 8.752743       3.766808  
1 1 1 -6  5   11 o 78.669  2.3338 61.976  3.6707  61.279  5.1131  62.718  5.2730  78.214  3.2687 79.124  3.3321 -0.9106598     4.667665  
1 1 1 -6  5   12 o 189.742 5.6439 364.934 21.413  360.703 29.906  369.385 30.674  188.632 7.9270 190.853 8.0359 -2.220886      11.28775  
1 1 1 -6  5   13 o 280.458 12.118 0.0000  0.0000  ?       ?       817.681 67.971  ?       ?      280.458 12.118 ?              ?         
1 1 1 -6  5   14 o 66.715  2.8109 44.046  3.7068  49.391  5.8040  40.363  4.8173  70.063  4.1420 63.368  3.8011 6.695301       5.621783  
1 1 1 -6  5   15 o 85.132  2.5433 71.254  4.2546  64.748  5.4395  81.507  6.8282  80.265  3.3885 89.999  3.7935 -9.733833      5.086510  
1 1 1 -6  5   16 o 88.786  3.2555 79.774  5.4393  79.902  6.6553  79.517  9.4394  89.061  3.7364 88.511  5.3323 0.5496216      6.511083  
1 1 1 -6  5   17 o 49.849  1.5329 24.299  1.4937  22.203  1.8891  27.794  2.4399  47.064  2.0069 52.635  2.3177 -5.571449      3.065898  
1 1 1 -6  5   18 o 31.871  1.1123 10.186  0.7025  10.260  0.9342  10.089  1.0657  32.008  1.4593 31.733  1.6791 0.2750854      2.224582  
1 1 1 -6  5   19 o 24.697  1.7107 5.4589  0.7577  4.7278  0.8713  7.7266  1.5345  21.701  2.0076 27.693  2.7706 -5.992193      3.421496  
1 1 1 -6  5   20 o 97.840  2.9534 97.971  5.7769  96.603  8.0346  99.435  8.3118  97.156  4.1349 98.524  4.2182 -1.367775      5.906830  
1 1 1 -6  5   21 o 47.774  1.4836 22.922  1.4095  22.119  1.8823  23.946  2.1267  46.843  2.0092 48.704  2.1833 -1.861019      2.967123  
1 1 1 -6  5   22 o 37.884  1.2385 14.283  0.9217  13.503  1.1828  15.488  1.4706  36.610  1.6154 39.159  1.8778 -2.548653      2.477031  
1 1 1 -6  5   23 o 28.133  1.0657 8.0133  0.5862  8.1241  0.7564  7.8466  0.9275  28.405  1.3314 27.862  1.6644 0.5432262      2.131421  
1 1 1 -6  5   24 o 16.710  1.0955 2.8089  0.3661  2.8089  0.3661  ?       ?       16.710  1.0955 ?       ?      ?              ?         
1 1 1 -6  5   25 o 5.2696  2.4312 0.0000  0.0000  ?       ?       -0.4339 0.5992  ?       ?      5.2696  2.4312 ?              ?         
1 1 1 -6  5   26 o 45.380  2.1122 21.852  1.9077  24.276  2.8746  19.944  2.5502  47.574  3.0211 43.186  2.9526 4.388023       4.224364  
1 1 1 -6  5   27 o 25.907  1.1146 6.7557  0.5612  9.3314  0.8553  4.8078  0.7438  30.226  1.4148 21.588  1.7227 8.638569       2.229223  
1 1 1 -6  5   28 o 5.9121  1.6969 0.1572  0.2312  0.1058  0.2498  0.4661  0.6118  4.4644  1.8044 7.3599  2.8743 -2.895447      3.393718  
1 1 1 -6  5   29 o 8.2819  1.7762 0.7524  0.2857  0.7524  0.2857  ?       ?       8.2819  1.7762 ?       ?      ?              ?         
1 1 1 -6  5   30 o 4.4437  2.2015 0.0000  0.0000  ?       ?       -1.3352 0.7331  ?       ?      4.4437  2.2015 ?              ?         
1 1 1 -6  5   31 o 5.1957  1.6480 -0.2621 0.3892  0.3434  0.5442  -0.8960 0.5568  6.3440  2.6268 4.0473  1.9908 2.296699       3.296002  
1 1 1 -6  5   32 o 3.7506  1.8624 0.0000  0.0000  ?       ?       -1.0395 0.5353  ?       ?      3.7506  1.8624 ?              ?         
1 1 1 -6  5   33 o 4.0550  1.7886 0.0013  0.2829  0.0013  0.2829  ?       ?       4.0550  1.7886 ?       ?      ?              ?         
1 1 1 -6  6   1  o 243.261 7.2143 596.851 35.095  591.843 49.200  602.038 50.076  242.232 10.156 244.290 10.249 -2.057953      14.42851  
1 1 1 -6  6   2  o 345.927 10.316 1214.84 71.295  1250.90 103.741 1182.56 98.144  350.707 14.790 341.146 14.384 9.560852       20.63167  
1 1 1 -6  6   3  o 201.678 5.9443 407.292 23.910  427.229 35.447  390.649 32.387  206.168 8.5965 197.188 8.2122 8.979950       11.88867  
1 1 1 -6  6   4  o 226.316 9.4937 517.824 42.968  514.406 60.323  521.344 61.219  225.568 13.371 227.064 13.481 -1.495911      18.98732  
1 1 1 -6  6   6  o 254.632 7.5193 652.692 38.290  657.081 54.551  648.430 53.758  255.468 10.677 253.795 10.591 1.673569       15.03858  
1 1 1 -6  6   7  o 180.502 5.3184 326.823 19.186  334.576 27.773  319.745 26.536  182.540 7.6073 178.465 7.4344 4.075333       10.63677  
1 1 1 -6  6   8  o 185.548 5.4787 344.906 20.272  330.502 27.438  362.222 30.082  181.321 7.5660 189.775 7.9258 -8.453751      10.95735  
1 1 1 -6  6   9  o 265.255 7.8918 713.658 41.867  713.388 59.187  713.929 59.231  265.206 11.159 265.305 11.163 -0.9924316E-01 15.78366  
1 1 1 -6  6   10 o 133.961 3.9626 179.594 10.585  188.688 15.722  172.055 14.315  137.037 5.7363 130.886 5.4685 6.151169       7.925284  
1 1 1 -6  6   11 o 170.107 5.0501 291.872 17.162  300.901 24.989  283.812 23.611  172.570 7.2403 167.645 7.0421 4.925354       10.10014  
1 1 1 -6  6   12 o 208.299 6.2282 441.790 25.929  451.733 37.499  432.682 35.892  210.498 8.9073 206.099 8.7076 4.399246       12.45639  
1 1 1 -6  6   13 o 133.576 5.6628 182.041 15.119  186.206 21.856  178.219 20.936  135.011 8.0941 132.142 7.9218 2.868607       11.32562  
1 1 1 -6  6   14 o 54.477  1.6766 29.369  1.8137  32.985  2.7743  26.670  2.3969  57.367  2.4180 51.588  2.3232 5.778614       3.353181  
1 1 1 -6  6   15 o 149.324 4.4728 227.174 13.349  232.613 19.314  222.199 18.470  151.001 6.3953 147.646 6.2549 3.355225       8.945616  
1 1 1 -6  6   16 o 48.429  1.4991 23.511  1.4498  23.471  1.9946  23.556  2.1109  48.388  2.0610 48.469  2.1776 -0.8049011E-01 2.998277  
1 1 1 -6  6   17 o 111.463 3.3218 125.749 7.4012  123.521 10.266  128.161 10.680  110.451 4.6474 112.476 4.7476 -2.025017      6.643681  
1 1 1 -6  6   18 o 101.585 4.3866 105.709 8.8553  99.638  11.755  113.676 13.465  98.354  5.9758 104.817 6.4232 -6.463341      8.773149  
1 1 1 -6  6   19 o 63.167  1.9402 40.217  2.4504  41.585  3.5024  38.905  3.4296  64.222  2.7268 62.112  2.7608 2.110130       3.880406  
1 1 1 -6  6   20 o 37.885  1.2598 14.469  0.9518  15.092  1.3157  13.785  1.3785  38.753  1.6976 37.018  1.8619 1.735104       2.519637  
1 1 1 -6  6   21 o 8.4324  1.7601 0.3225  0.2297  0.1864  0.2425  1.5113  0.7166  4.9318  1.8371 11.933  3.0027 -7.001157      3.520163  
1 1 1 -6  6   22 o 56.530  1.7475 32.594  1.9751  32.764  2.7655  32.417  2.8219  56.695  2.4389 56.365  2.5032 0.3293762      3.494942  
1 1 1 -6  6   23 o 24.907  1.0572 6.2109  0.5013  6.0863  0.6175  6.4516  0.8584  24.582  1.2560 25.233  1.7010 -0.6513252     2.114472  
1 1 1 -6  6   24 o 10.003  1.2919 1.0108  0.2585  1.0108  0.2585  ?       ?       10.003  1.2919 ?       ?      ?              ?         
1 1 1 -6  6   25 o 40.466  1.8642 16.762  1.4668  15.361  1.8395  19.210  2.4308  38.380  2.3964 42.553  2.8563 -4.172943      3.728426  
1 1 1 -6  6   26 o 36.979  1.2778 14.099  0.9427  15.386  1.3462  12.861  1.3205  38.675  1.7405 35.283  1.8714 3.392220       2.555618  
1 1 1 -6  6   27 o 7.7879  1.8485 0.6567  0.2840  0.6567  0.2840  ?       ?       7.7879  1.8485 ?       ?      ?              ?         
1 1 1 -6  6   28 o 17.421  1.1656 3.1691  0.3592  3.1712  0.4208  3.1633  0.6900  17.606  1.1950 17.236  2.0016 0.3699093      2.331161  
1 1 1 -6  6   29 o 16.535  1.2034 2.8335  0.3980  2.8335  0.3980  ?       ?       16.535  1.2034 ?       ?      ?              ?         
1 1 1 -6  6   30 o 7.0071  1.8233 0.0552  0.4332  1.2368  0.6445  -0.9180 0.5849  9.7921  3.0048 4.2222  2.0661 5.569942       3.646544  
1 1 1 -6  6   31 o 4.3382  1.4123 -0.1159 0.2595  0.0257  0.2896  -0.6944 0.5853  4.2572  1.8442 4.4193  2.1395 -0.1621242     2.824639  
1 1 1 -6  6   32 o 13.888  1.2953 2.0554  0.3598  2.0554  0.3598  ?       ?       13.888  1.2953 ?       ?      ?              ?         
1 1 1 -6  6   33 o 5.3535  1.6511 0.0746  0.2755  -0.0501 0.3107  0.5343  0.5966  4.0432  1.8218 6.6637  2.7542 -2.620512      3.302241  
1 1 1 -6  7   1  o 243.430 7.2010 596.171 35.045  585.953 48.752  607.097 50.414  241.286 10.102 245.575 10.264 -4.289429      14.40200  
1 1 1 -6  7   2  o 77.910  3.2493 60.283  5.0302  64.987  7.6556  56.709  6.6729  80.559  4.7515 75.260  4.4332 5.298592       6.498505  
1 1 1 -6  7   3  o 380.300 16.255 1482.99 123.132 1572.42 184.431 1411.07 165.391 390.273 23.628 370.328 22.330 19.94537       32.51076  
1 1 1 -6  7   4  o 209.647 6.1829 441.443 25.924  442.247 36.757  440.646 36.569  209.836 8.7585 209.458 8.7294 0.3772278      12.36584  
1 1 1 -6  7   5  o 253.622 7.4910 647.635 37.996  652.279 54.045  643.095 53.430  254.517 10.617 252.727 10.571 1.790543       14.98208  
1 1 1 -6  7   6  o 419.306 12.577 1798.47 105.473 1794.73 148.846 1802.25 149.478 418.879 17.767 419.734 17.806 -0.8551025     25.15426  
1 1 1 -6  7   7  o 208.820 6.1755 439.079 25.790  441.180 36.666  437.022 36.283  209.310 8.7587 208.330 8.7081 0.9802704      12.35094  
1 1 1 -6  7   8  o 70.256  2.9642 49.408  4.1650  49.408  4.1650  ?       ?       70.256  2.9642 ?       ?      ?              ?         
1 1 1 -6  7   9  o 126.467 3.7323 160.501 9.4378  162.852 13.534  158.275 13.168  127.365 5.3130 125.568 5.2433 1.796471       7.464567  
1 1 1 -6  7   10 o 166.996 4.9472 281.407 16.523  282.428 23.444  280.400 23.291  167.295 7.0068 166.698 6.9860 0.5971375      9.894427  
1 1 1 -6  7   11 o 160.174 4.7542 259.278 15.230  259.117 21.521  259.439 21.557  160.125 6.7199 160.223 6.7271 -0.9761047E-01 9.508468  
1 1 1 -6  7   12 o 74.396  3.1246 55.438  4.6348  58.508  6.8899  52.901  6.2639  76.260  4.5174 72.532  4.3180 3.727325       6.249177  
1 1 1 -6  7   13 o 102.485 3.0553 103.880 6.1753  95.221  7.9730  116.863 9.7627  97.277  4.0981 107.692 4.5327 -10.41450      6.110583  
1 1 1 -6  7   14 f 52.486  1.6093 27.604  1.6889  28.540  2.4107  26.702  2.3668  53.360  2.2588 51.612  2.2929 1.748417       3.218628  
1 1 1 -6  7   15 o 34.618  1.1936 12.046  0.8215  12.463  1.1148  11.550  1.2153  35.279  1.5800 33.956  1.7895 1.322903       2.387146  
1 1 1 -6  7   16 o 104.699 3.1211 110.344 6.5091  105.163 8.7454  116.778 9.7462  101.991 4.2873 107.406 4.5371 -5.415062      6.242288  
1 1 1 -6  7   17 o 41.489  1.9714 16.311  1.5470  14.482  1.8621  20.387  2.7794  37.976  2.4517 45.003  3.0880 -7.027725      3.942866  
1 1 1 -6  7   18 f 61.509  1.8673 38.078  2.2951  37.693  3.1740  38.499  3.3226  61.191  2.5936 61.827  2.6870 -0.6358185     3.734529  
1 1 1 -6  7   19 o 56.870  1.7427 32.389  1.9674  30.882  2.6036  34.395  3.0039  55.360  2.3515 58.381  2.5727 -3.020710      3.485432  
1 1 1 -6  7   20 o 42.880  1.3777 18.544  1.1802  19.139  1.6503  17.921  1.6885  43.593  1.8929 42.166  2.0023 1.427246       2.755379  
1 1 1 -6  7   21 o 46.837  1.4819 21.931  1.3676  20.679  1.7671  23.799  2.1596  45.230  1.9534 48.444  2.2290 -3.213600      2.963824  
1 1 1 -6  7   22 o 46.833  1.4855 22.319  1.3897  22.613  1.9259  21.999  2.0072  47.177  2.0412 46.489  2.1588 0.6879692      2.971013  
1 1 1 -6  7   23 o 55.698  1.7391 31.900  1.9337  31.354  2.6458  32.526  2.8331  55.227  2.3954 56.168  2.5220 -0.9404488     3.478245  
1 1 1 -6  7   24 o 30.363  1.4893 8.7241  0.8235  7.7605  0.9601  11.408  1.6023  27.583  1.7403 33.143  2.4172 -5.559278      2.978560  
1 1 1 -6  7   25 o 27.807  1.3696 7.5054  0.6368  7.1515  0.7170  8.8262  1.3852  26.551  1.3503 29.062  2.3833 -2.511044      2.739174  
1 1 1 -6  7   26 o 11.694  2.7309 0.0000  0.0000  ?       ?       1.5233  0.6277  ?       ?      11.694  2.7309 ?              ?         
1 1 1 -6  7   27 o 26.237  1.1713 7.0694  0.5987  9.5414  0.9014  5.1176  0.8010  30.392  1.4829 22.083  1.8135 8.308075       2.342610  
1 1 1 -6  7   28 o 4.0209  1.4091 -0.4684 0.2781  -0.2626 0.2897  -2.8665 0.9891  3.5063  1.6430 4.5356  2.2896 -1.029261      2.818114  
1 1 1 -6  7   29 o 15.510  2.0180 2.7201  0.5897  2.0275  0.7191  4.1420  1.0303  12.625  2.9062 18.395  2.8005 -5.769558      4.035920  
1 1 1 -6  7   30 o 4.1795  2.0542 0.0000  0.0000  ?       ?       -0.9355 0.5909  ?       ?      4.1795  2.0542 ?              ?         
1 1 1 -6  7   31 o 16.203  1.2064 2.7674  0.3910  2.7674  0.3910  ?       ?       16.203  1.2064 ?       ?      ?              ?         
1 1 1 -6  7   32 o 10.413  1.4554 0.7093  0.2784  0.2199  0.3061  3.0499  0.6695  4.9755  2.0031 15.850  2.1118 -10.87481      2.910721  
1 1 1 -6  7   33 o 4.4769  2.1755 0.0000  0.0000  ?       ?       -0.5945 0.6167  ?       ?      4.4769  2.1755 ?              ?         
1 1 1 -6  8   1  o 86.734  3.6233 71.852  6.0561  63.308  7.4555  88.424  10.383  79.517  4.6880 93.952  5.5259 -14.43520      7.246572  
1 1 1 -6  8   2  o 339.622 10.089 1162.68 68.325  1113.97 92.431  1221.36 101.451 331.903 13.924 347.341 14.604 -15.43729      20.17832  
1 1 1 -6  8   3  o 294.812 8.7464 874.466 51.442  840.782 69.843  914.406 76.053  288.686 12.097 300.940 12.636 -12.25385      17.49286  
1 1 1 -6  8   4  f 134.082 3.9447 180.117 10.576  178.221 14.796  182.098 15.124  133.362 5.5473 134.802 5.6097 -1.439499      7.889307  
1 1 1 -6  8   5  o 363.384 10.866 1344.05 78.923  1317.98 109.437 1372.30 113.926 359.782 15.209 366.985 15.522 -7.202515      21.73103  
1 1 1 -6  8   6  o 103.393 3.0455 106.475 6.2693  113.372 9.4203  100.991 8.3996  106.376 4.4278 100.410 4.1826 5.965942       6.090994  
1 1 1 -6  8   7  o 193.101 5.7231 374.970 22.069  363.636 30.219  387.923 32.305  190.005 7.9521 196.197 8.2327 -6.192017      11.44614  
1 1 1 -6  8   8  o 110.063 3.2436 121.281 7.1303  117.655 9.7815  125.393 10.416  108.316 4.5153 111.811 4.6578 -3.494713      6.487113  
1 1 1 -6  8   9  o 61.813  1.8374 38.231  2.2703  37.555  3.1515  38.961  3.2735  61.246  2.5728 62.380  2.6239 -1.134048      3.674791  
1 1 1 -6  8   10 o 152.718 6.4625 236.217 19.640  223.721 26.245  252.120 29.609  148.246 8.8518 157.190 9.4182 -8.944656      12.92503  
1 1 1 -6  8   11 o 158.504 6.7465 256.544 21.313  245.101 28.746  270.515 31.763  154.697 9.2910 162.311 9.7847 -7.613266      13.49303  
1 1 1 -6  8   12 o 43.470  1.3245 18.812  1.1464  17.841  1.5363  20.031  1.7222  42.214  1.8197 44.726  1.9252 -2.512817      2.649096  
1 1 1 -6  8   13 o 81.958  2.4415 67.415  3.9965  65.716  5.4827  69.343  5.8378  80.865  3.3900 83.051  3.5146 -2.186241      4.883077  
1 1 1 -6  8   14 o 126.616 3.7802 162.688 9.5724  162.236 13.487  163.146 13.589  126.443 5.3332 126.788 5.3588 -0.3454437     7.560373  
1 1 1 -6  8   15 o 37.447  1.5036 14.512  1.0833  16.173  1.4070  12.094  1.6975  40.180  1.7509 34.715  2.4449 5.465137       3.007174  
1 1 1 -6  8   16 o 125.787 5.4262 163.151 13.604  156.032 18.346  171.845 20.275  122.867 7.4659 128.707 7.8762 -5.839806      10.85243  
1 1 1 -6  8   17 o 12.808  3.0071 0.0000  0.0000  ?       ?       1.7198  0.7580  ?       ?      12.808  3.0071 ?              ?         
1 1 1 -6  8   18 o 44.790  1.4295 20.166  1.2767  20.268  1.7412  20.047  1.8775  44.922  1.9380 44.659  2.1020 0.2629204      2.859086  
1 1 1 -6  8   19 o 47.318  1.5046 22.591  1.4222  23.128  1.9793  22.018  2.0450  47.912  2.0656 46.725  2.1883 1.186214       3.009224  
1 1 1 -6  8   20 o 24.754  1.1608 5.6917  0.5114  5.1885  0.5887  7.2377  1.0320  22.730  1.2950 26.778  1.9269 -4.047812      2.321697  
1 1 1 -6  8   21 o 45.686  1.4573 21.183  1.3305  21.708  1.8619  20.634  1.9021  46.281  2.0115 45.091  2.1091 1.189976       2.914572  
1 1 1 -6  8   22 o 26.762  1.1056 6.9936  0.5557  6.5553  0.6691  7.9681  0.9976  25.501  1.3118 28.022  1.7801 -2.520512      2.211272  
1 1 1 -6  8   23 o 12.603  1.9000 1.8252  0.3235  1.8774  0.3459  1.4611  0.9133  13.634  1.2687 11.572  3.5820 2.062564       3.800042  
1 1 1 -6  8   24 o 22.259  1.1792 5.0061  0.5249  5.0061  0.5249  ?       ?       22.259  1.1792 ?       ?      ?              ?         
1 1 1 -6  8   25 f 6.8980  1.2924 0.5903  0.2493  0.9051  0.2694  -1.2915 0.6587  9.4237  1.4294 4.3722  2.1537 5.051435       2.584836  
1 1 1 -6  8   26 o 20.128  1.1974 4.3281  0.4515  4.6302  0.5622  3.7789  0.7580  21.286  1.3205 18.970  1.9978 2.315872       2.394833  
1 1 1 -6  8   27 o 5.7609  2.7715 0.0000  0.0000  ?       ?       -1.0650 0.9367  ?       ?      5.7609  2.7715 ?              ?         
1 1 1 -6  8   28 o 12.616  3.1255 2.0355  0.7856  2.0355  0.7856  ?       ?       12.616  3.1255 ?       ?      ?              ?         
1 1 1 -6  8   29 o 6.4983  2.0647 0.4746  0.3011  0.4746  0.3011  ?       ?       6.4983  2.0647 ?       ?      ?              ?         
1 1 1 -6  8   30 o 6.8946  1.7537 0.4870  0.2610  0.4285  0.2914  0.7242  0.5870  6.1429  2.0353 7.6463  2.8564 -1.503426      3.507339  
1 1 1 -6  8   31 o 3.9702  1.7724 -0.0472 0.2879  -0.0472 0.2879  ?       ?       3.9702  1.7724 ?       ?      ?              ?         
1 1 1 -6  8   32 o 7.7403  1.6826 0.2070  0.2809  -0.1556 0.3095  1.9047  0.6697  3.7787  1.7448 11.702  2.8776 -7.923310      3.365258  
1 1 1 -6  9   1  f 393.044 11.758 1566.24 92.098  1494.58 124.124 1654.02 137.373 383.269 16.193 402.818 17.051 -19.54880      23.51515  
1 1 1 -6  9   2  o 85.817  2.5315 73.522  4.3357  70.966  5.9056  76.510  6.3856  84.205  3.5067 87.429  3.6519 -3.223862      5.062928  
1 1 1 -6  9   3  o 270.266 8.0058 734.200 43.108  699.131 57.984  777.535 64.455  263.158 11.017 277.374 11.619 -14.21661      16.01154  
1 1 1 -6  9   4  o 106.285 3.1293 112.626 6.6270  107.300 8.9193  119.189 9.9015  103.498 4.3089 109.072 4.5390 -5.573410      6.258512  
1 1 1 -6  9   5  o 56.589  1.6919 31.815  1.9040  30.040  2.5356  34.110  2.8832  54.793  2.3137 58.385  2.4691 -3.591499      3.383778  
1 1 1 -6  9   6  o 127.874 5.3546 164.085 13.694  164.085 13.694  ?       ?       127.874 5.3546 ?       ?      ?              ?         
1 1 1 -6  9   7  o 158.572 4.6863 252.706 14.846  245.901 20.422  260.332 21.618  156.326 6.5320 160.818 6.7214 -4.492401      9.372522  
1 1 1 -6  9   8  o 231.044 6.9068 541.711 31.840  520.601 43.274  566.630 47.015  226.235 9.5640 235.853 9.9671 -9.618301      13.81351  
1 1 1 -6  9   9  o 139.572 5.8863 197.169 16.382  188.868 22.154  207.182 24.333  136.396 8.1213 142.748 8.5229 -6.351685      11.77268  
1 1 1 -6  9   10 o 45.793  1.3937 20.877  1.2711  19.812  1.7054  22.208  1.9065  44.488  1.9167 47.098  2.0240 -2.610039      2.787496  
1 1 1 -6  9   11 o 60.390  1.8078 36.554  2.1833  36.522  3.0669  36.588  3.1089  60.364  2.5403 60.417  2.5729 -0.5300903E-01 3.615631  
1 1 1 -6  9   12 o 56.823  2.0864 32.643  2.2544  31.626  3.8048  33.193  2.7985  56.103  3.3909 57.542  2.4317 -1.439281      4.172711  
1 1 1 -6  9   13 o 49.456  1.4998 24.514  1.4833  24.474  2.0773  24.555  2.1186  49.416  2.1019 49.496  2.1401 -0.7946014E-01 2.999685  
1 1 1 -6  9   14 o 103.949 4.4211 110.132 9.1692  105.770 12.457  115.290 13.546  101.757 6.1209 106.141 6.3811 -4.383881      8.842141  
1 1 1 -6  9   15 o 98.144  5.9023 98.266  11.585  98.266  11.585  ?       ?       98.144  5.9023 ?       ?      ?              ?         
1 1 1 -6  9   16 o 62.682  1.9351 39.477  2.4243  41.332  3.5005  37.768  3.3608  64.096  2.7307 61.268  2.7427 2.827293       3.870244  
1 1 1 -6  9   17 o 77.588  2.3486 60.823  3.6385  59.501  4.9822  62.333  5.3263  76.706  3.2476 78.470  3.3938 -1.763954      4.697293  
1 1 1 -6  9   18 o 37.660  1.2775 13.932  0.9337  13.004  1.1690  15.567  1.5516  35.986  1.6242 39.333  1.9724 -3.347385      2.555078  
1 1 1 -6  9   19 o 36.171  1.6164 13.158  1.1694  13.158  1.1694  ?       ?       36.171  1.6164 ?       ?      ?              ?         
1 1 1 -6  9   20 o 35.099  1.2362 12.392  0.8501  12.237  1.0944  12.626  1.3500  34.854  1.5700 35.343  1.9099 -0.4885330     2.472351  
1 1 1 -6  9   21 o 27.881  1.1254 7.5615  0.5918  7.0283  0.7145  8.7261  1.0559  26.413  1.3525 29.348  1.7990 -2.934803      2.250722  
1 1 1 -6  9   22 o 8.7034  1.4871 1.1247  0.2917  1.4191  0.3090  -1.2860 0.8842  11.862  1.3025 5.5450  2.6738 6.316792       2.974137  
1 1 1 -6  9   23 o 55.335  1.7672 31.882  1.9552  32.968  2.7860  30.828  2.7447  56.284  2.4749 54.385  2.5234 1.898834       3.534492  
1 1 1 -6  9   24 o 32.183  1.1959 10.672  0.7607  11.216  1.0180  9.9851  1.1445  33.182  1.5340 31.185  1.8350 1.996899       2.391790  
1 1 1 -6  9   25 o 9.9033  1.6329 1.3475  0.2735  1.5217  0.2974  0.3924  0.6965  12.241  1.2149 7.5651  3.0315 4.676365       3.265894  
1 1 1 -6  9   26 o 20.985  2.9372 0.0000  0.0000  ?       ?       4.9827  1.2328  ?       ?      20.985  2.9372 ?              ?         
1 1 1 -6  9   27 o 17.757  1.6557 3.3294  0.5747  4.1646  0.9431  2.8362  0.7248  19.396  2.4313 16.119  2.2482 3.276291       3.311473  
1 1 1 -6  9   28 o 9.3273  1.6848 1.0133  0.2760  0.9933  0.3113  1.0867  0.5968  9.4639  1.7070 9.1907  2.9052 0.2732372      3.369545  
1 1 1 -6  9   30 o 8.6965  1.7410 0.9721  0.2842  0.9958  0.3158  0.8713  0.6517  9.3525  1.7531 8.0404  3.0085 1.312063       3.481996  
1 1 1 -6  9   31 o 4.7657  1.5388 0.0116  0.2840  0.1088  0.3117  -0.4645 0.6897  4.5659  1.9438 4.9654  2.3862 -0.3994660     3.077692  
1 1 1 -6  9   32 o 6.8194  2.2964 0.6124  0.3710  0.6124  0.3710  ?       ?       6.8194  2.2964 ?       ?      ?              ?         
1 1 1 -6  10  1  o 383.070 11.506 1501.09 88.067  1463.10 121.342 1543.38 128.016 378.080 16.047 388.061 16.494 -9.981049      23.01248  
1 1 1 -6  10  2  o 154.559 4.5541 239.091 14.042  229.696 19.060  250.243 20.766  151.262 6.3004 157.855 6.5776 -6.592865      9.108243  
1 1 1 -6  10  3  o 90.517  2.6750 82.044  4.8418  81.288  6.7686  82.836  6.9289  90.091  3.7565 90.943  3.8094 -0.8520813     5.350063  
1 1 1 -6  10  4  o 106.120 3.1253 112.594 6.6202  108.673 9.0279  117.156 9.7369  104.131 4.3349 108.109 4.5033 -3.978180      6.250659  
1 1 1 -6  10  5  o 156.735 4.6276 245.831 14.448  234.035 19.416  260.468 21.629  152.568 6.3630 160.902 6.7210 -8.335007      9.255247  
1 1 1 -6  10  6  o 103.003 3.0378 105.834 6.2315  100.506 8.3610  112.492 9.3464  100.111 4.1759 105.895 4.4131 -5.783859      6.075621  
1 1 1 -6  10  7  o 69.419  2.9172 46.689  3.9367  41.800  4.9198  55.394  6.5640  64.558  3.8104 74.281  4.4184 -9.722809      5.834448  
1 1 1 -6  10  8  o 175.380 5.2185 306.662 18.077  282.484 23.447  342.092 28.383  167.099 7.0158 183.661 7.7271 -16.56114      10.43691  
1 1 1 -6  10  9  o 127.205 3.7659 162.006 9.5292  153.032 12.707  173.538 14.405  123.240 5.1553 131.171 5.4910 -7.931015      7.531802  
1 1 1 -6  10  10 o 48.061  1.4663 22.949  1.4008  21.570  1.8606  24.752  2.1282  46.411  2.0045 49.711  2.1406 -3.300060      2.932646  
1 1 1 -6  10  11 o 85.981  2.5548 73.437  4.3514  68.304  5.7001  80.607  6.7367  82.443  3.4570 89.520  3.7627 -7.076904      5.109687  
1 1 1 -6  10  12 o 145.361 6.1518 0.0000  0.0000  ?       ?       215.293 17.885  ?       ?      145.361 6.1518 ?              ?         
1 1 1 -6  10  13 f 43.420  1.8953 18.785  1.6394  17.257  2.2041  20.678  2.4526  41.459  2.6582 45.380  2.7023 -3.920464      3.790589  
1 1 1 -6  10  14 o 50.974  1.5698 25.926  1.5933  24.752  2.1367  27.398  2.3912  49.684  2.1503 52.263  2.2877 -2.579182      3.139621  
1 1 1 -6  10  15 o 106.507 3.9404 115.437 7.8582  114.240 9.5474  117.952 13.836  106.078 4.5002 106.936 6.4695 -0.8573914     7.880705  
1 1 1 -6  10  16 o 80.855  3.0282 64.607  4.4206  62.106  5.1859  71.255  8.4551  78.375  3.3084 83.335  5.0730 -4.959930      6.056460  
1 1 1 -6  10  17 o 82.036  2.4863 68.110  4.0599  65.070  5.4368  71.942  6.1041  80.023  3.3970 84.048  3.6313 -4.024857      4.972535  
1 1 1 -6  10  18 o 49.997  1.5820 23.747  1.4999  20.900  1.8093  30.004  2.6822  45.541  1.9865 54.453  2.4628 -8.912735      3.164087  
1 1 1 -6  10  19 o 57.051  1.7722 32.989  2.0123  31.900  2.6982  34.355  3.0208  56.031  2.4078 58.071  2.6009 -2.039951      3.544356  
1 1 1 -6  10  20 o 30.066  1.4541 9.1096  0.8744  9.1096  0.8744  ?       ?       30.066  1.4541 ?       ?      ?              ?         
1 1 1 -6  10  21 o 24.109  1.4180 5.8597  0.6234  5.7677  0.7402  6.0840  1.1561  23.879  1.5500 24.338  2.3751 -0.4596844     2.836097  
1 1 1 -6  10  22 f 6.5328  1.7173 -0.4711 0.2393  -0.6704 0.2530  1.2107  0.7350  2.4934  1.2439 10.572  3.2015 -8.078871      3.434676  
1 1 1 -6  10  23 o 7.3197  1.8210 0.5713  0.2658  0.5713  0.2658  ?       ?       7.3197  1.8210 ?       ?      ?              ?         
1 1 1 -6  10  24 o 18.088  1.3597 3.7408  0.4352  4.4584  0.5427  2.4484  0.7283  20.945  1.2955 15.231  2.3910 5.714580       2.719430  
1 1 1 -6  10  25 o 8.3674  2.4125 -0.0986 0.6899  -0.9964 0.8673  1.4482  1.1384  5.6266  2.6971 11.108  4.0007 -5.481567      4.824935  
1 1 1 -6  10  26 o 23.194  1.1240 5.6398  0.4962  5.7398  0.6180  5.4583  0.8323  23.633  1.3074 22.755  1.8287 0.8781471      2.248040  
1 1 1 -6  10  27 o 5.4141  1.6472 -0.1902 0.2449  -0.3422 0.2658  0.6606  0.6289  3.1033  1.4889 7.7249  2.9388 -4.621609      3.294422  
1 1 1 -6  10  28 o 10.633  1.3944 1.9751  0.3589  2.7058  0.4014  -0.9407 0.8019  16.117  1.2453 5.1485  2.4952 10.96844       2.788704  
1 1 1 -6  10  29 o 6.4760  1.6373 0.4979  0.2635  0.5975  0.2881  -0.0108 0.6509  7.1493  1.9581 5.8026  2.6246 1.346689       3.274517  
1 1 1 -6  10  30 o 8.7515  3.0182 0.0000  0.0000  ?       ?       1.0893  0.6418  ?       ?      8.7515  3.0182 ?              ?         
1 1 1 -6  10  31 o 9.0719  1.9046 1.2097  0.3581  1.2804  0.3948  0.8818  0.8504  10.361  1.9759 7.7824  3.2568 2.579043       3.809270  
1 1 1 -6  11  1  o 236.709 7.0214 566.422 33.217  554.414 45.942  579.574 48.083  234.115 9.8119 239.303 10.046 -5.187332      14.04288  
1 1 1 -6  11  3  o 105.346 3.1043 111.242 6.5388  109.777 9.1258  112.787 9.3737  104.636 4.3608 106.057 4.4192 -1.421249      6.208508  
1 1 1 -6  11  4  o 200.066 5.9600 402.216 23.730  380.136 31.711  430.315 35.772  193.933 8.1757 206.199 8.6742 -12.26567      11.91993  
1 1 1 -6  11  5  o 40.276  1.7627 15.820  1.3986  18.782  2.2251  13.885  1.7983  43.311  2.5688 37.242  2.4144 6.069355       3.525317  
1 1 1 -6  11  6  o 146.375 4.3468 215.206 12.684  206.027 17.135  226.333 18.867  142.966 5.9927 149.784 6.2981 -6.817657      8.693553  
1 1 1 -6  11  7  o 251.497 7.5883 648.080 38.043  619.288 51.356  683.093 56.633  245.510 10.459 257.484 10.997 -11.97475      15.17665  
1 1 1 -6  11  8  o 57.558  1.7187 33.039  1.9718  31.463  2.6595  34.962  2.9385  56.043  2.3728 59.072  2.4872 -3.029331      3.437442  
1 1 1 -6  11  9  o 140.442 4.1836 196.140 11.583  179.700 14.938  220.929 18.343  133.288 5.6035 147.596 6.2138 -14.30862      8.367278  
1 1 1 -6  11  10 o 95.445  2.8333 90.883  5.3689  85.259  7.0960  98.414  8.2111  92.046  3.8546 98.843  4.1536 -6.796967      5.666561  
1 1 1 -6  11  11 o 88.979  3.7649 78.835  6.6065  72.070  8.5277  88.988  10.448  84.354  5.0547 93.603  5.5809 -9.249519      7.529736  
1 1 1 -6  11  12 o 47.237  1.4540 22.328  1.3716  21.717  1.8793  23.025  2.0063  46.548  2.0187 47.925  2.0932 -1.377087      2.908012  
1 1 1 -6  11  13 o 22.125  1.2803 4.8997  0.5665  4.8997  0.5665  ?       ?       22.125  1.2803 ?       ?      ?              ?         
1 1 1 -6  11  14 o 145.510 4.4235 214.530 12.718  198.497 16.525  237.829 19.920  139.135 5.9384 151.885 6.5577 -12.74994      8.846910  
1 1 1 -6  11  15 o 65.990  1.9856 43.743  2.6137  42.067  3.5447  45.739  3.8691  64.622  2.7427 67.359  2.8720 -2.737595      3.971210  
1 1 1 -6  11  16 o 62.557  1.8850 38.813  2.3273  35.582  3.0108  43.609  3.6683  59.406  2.5341 65.709  2.7913 -6.302799      3.770029  
1 1 1 -6  11  17 o 8.2753  1.1547 0.7284  0.1851  0.9495  0.2549  0.4821  0.2691  9.7287  1.3101 6.8220  1.9018 2.906655       2.309350  
1 1 1 -6  11  18 o 17.086  1.1557 2.9295  0.3949  2.9295  0.3949  ?       ?       17.086  1.1557 ?       ?      ?              ?         
1 1 1 -6  11  19 o 6.9822  1.9506 0.1220  0.2590  0.0506  0.2724  0.7984  0.8382  4.4717  1.8554 9.4927  3.4317 -5.020991      3.901131  
1 1 1 -6  11  20 o 35.661  2.5010 0.0000  0.0000  ?       ?       13.086  1.7838  ?       ?      35.661  2.5010 ?              ?         
1 1 1 -6  11  21 o 29.180  1.1371 8.6165  0.6439  8.5218  0.8156  8.7732  1.0491  29.020  1.4053 29.339  1.7879 -0.3187237     2.274103  
1 1 1 -6  11  22 o 46.467  1.5704 21.195  1.4188  27.839  2.3681  17.474  1.7721  51.807  2.2855 41.127  2.1544 10.68030       3.140839  
1 1 1 -6  11  23 o 13.498  1.6836 2.8451  0.3856  3.7016  0.4484  0.4100  0.7560  19.124  1.1722 7.8713  3.1566 11.25298       3.367250  
1 1 1 -6  11  24 o 14.129  2.6169 2.4693  0.7431  2.7108  0.9262  2.0331  1.2449  15.409  3.1143 12.850  4.2063 2.559071       5.233772  
1 1 1 -6  11  25 o 15.704  1.3293 2.6961  0.3444  2.7788  0.3940  2.4284  0.7089  16.482  1.1954 14.925  2.3747 1.557236       2.658622  
1 1 1 -6  11  26 o 9.7065  3.3911 1.1723  0.8124  1.1723  0.8124  ?       ?       9.7065  3.3911 ?       ?      ?              ?         
1 1 1 -6  11  27 o 14.098  1.5616 2.6101  0.3553  3.0864  0.4282  1.5569  0.6367  17.180  1.2461 11.015  2.8640 6.165079       3.123298  
1 1 1 -6  11  28 o 15.453  2.0411 3.1561  0.3986  3.1991  0.4272  2.8665  1.1077  17.456  1.2237 13.451  3.8945 4.005479       4.082235  
1 1 1 -6  11  29 o 9.3803  1.7360 1.0008  0.3134  1.0008  0.3134  ?       ?       9.3803  1.7360 ?       ?      ?              ?         
1 1 1 -6  11  30 o 7.7538  3.2056 0.0000  0.0000  ?       ?       0.9335  0.8084  ?       ?      7.7538  3.2056 ?              ?         
1 1 1 -6  11  31 o 13.378  1.6309 2.7798  0.3813  3.7079  0.4745  1.0895  0.6404  18.482  1.2837 8.2730  2.9985 10.20924       3.261758  
1 1 1 -6  12  1  o 68.754  2.0509 47.271  2.8170  46.036  3.8749  48.655  4.1024  67.804  2.8574 69.703  2.9428 -1.899086      4.101817  
1 1 1 -6  12  2  o 187.947 7.9705 361.123 29.947  354.905 41.598  367.813 43.147  186.308 11.164 189.585 11.379 -3.276718      15.94105  
1 1 1 -6  12  3  o 192.744 8.2174 379.688 31.551  361.601 42.413  402.102 47.213  187.770 11.294 197.717 11.940 -9.946503      16.43478  
1 1 1 -6  12  4  o 85.063  2.5153 71.784  4.2432  66.939  5.5824  78.412  6.5301  81.710  3.4160 88.416  3.6928 -6.706108      5.030509  
1 1 1 -6  12  5  o 13.157  0.8114 1.7181  0.2126  1.5795  0.2855  1.8909  0.3187  12.566  1.1359 13.749  1.1590 -1.182721      1.622877  
1 1 1 -6  12  6  o 218.075 6.5482 485.363 28.480  465.544 38.578  509.100 42.221  213.320 9.0424 222.831 9.4737 -9.510773      13.09643  
1 1 1 -6  12  7  o 94.558  2.8008 89.501  5.2784  85.468  7.1169  94.432  7.8692  92.213  3.8589 96.902  4.0604 -4.688843      5.601614  
1 1 1 -6  12  8  o 62.695  1.8664 39.377  2.3387  38.503  3.2371  40.330  3.3827  61.971  2.6118 63.420  2.6669 -1.449673      3.732756  
1 1 1 -6  12  9  o 56.870  2.4174 32.151  2.7291  29.722  3.6015  35.426  4.1824  54.385  3.3111 59.355  3.5232 -4.970524      4.834889  
1 1 1 -6  12  10 o 80.550  2.4021 65.165  3.8645  63.429  5.3020  67.133  5.6444  79.415  3.3382 81.684  3.4550 -2.268829      4.804224  
1 1 1 -6  12  11 o 92.439  2.7472 85.821  5.0621  81.969  6.8315  90.512  7.5383  90.168  3.7882 94.710  3.9797 -4.542404      5.494397  
1 1 1 -6  12  12 o 58.769  2.5169 34.665  2.9583  34.665  2.9583  ?       ?       58.769  2.5169 ?       ?      ?              ?         
1 1 1 -6  12  13 o 172.654 5.2875 307.734 18.142  290.201 24.086  330.725 27.580  167.257 7.2002 178.051 7.7450 -10.79372      10.57493  
1 1 1 -6  12  14 o 100.858 3.0236 103.242 6.0858  99.410  8.2850  107.732 8.9690  98.866  4.1900 102.850 4.3602 -3.984001      6.047150  
1 1 1 -6  12  15 o 28.064  1.4680 7.8968  0.8240  7.8968  0.8240  ?       ?       28.064  1.4680 ?       ?      ?              ?         
1 1 1 -6  12  16 o 65.866  1.9868 43.843  2.6101  42.015  3.5370  46.028  3.8675  64.385  2.7468 67.348  2.8713 -2.962906      3.973584  
1 1 1 -6  12  17 o 23.892  1.2520 0.0000  0.0000  ?       ?       5.7307  0.5982  ?       ?      23.892  1.2520 ?              ?         
1 1 1 -6  12  18 o 61.277  2.6993 39.243  3.3027  38.443  4.5261  40.154  4.8302  60.672  3.7300 61.882  3.9027 -1.210552      5.398520  
1 1 1 -6  12  19 o 21.831  1.3727 5.3365  0.5373  7.1604  0.7145  2.9640  0.8149  26.655  1.3403 17.006  2.3960 9.649525       2.745428  
1 1 1 -6  12  20 o 29.494  1.9123 0.0000  0.0000  ?       ?       8.8692  1.1280  ?       ?      29.494  1.9123 ?              ?         
1 1 1 -6  12  21 o 51.808  1.6890 27.343  1.7319  31.699  2.6962  24.283  2.2597  55.213  2.4417 48.404  2.3342 6.808590       3.377901  
1 1 1 -6  12  22 o 38.370  2.0323 14.580  1.4686  12.602  1.7572  19.161  2.6745  34.623  2.5376 42.117  3.1751 -7.493488      4.064525  
1 1 1 -6  12  23 o 10.272  3.5093 1.1569  0.8665  1.1569  0.8665  ?       ?       10.272  3.5093 ?       ?      ?              ?         
1 1 1 -6  12  24 o 14.247  1.2140 2.0743  0.3459  2.0743  0.3459  ?       ?       14.247  1.2140 ?       ?      ?              ?         
1 1 1 -6  12  25 o 35.505  1.2962 13.364  0.9178  14.171  1.2811  12.512  1.3154  36.699  1.7454 34.310  1.9170 2.389530       2.592499  
1 1 1 -6  12  26 o 6.6666  1.5459 0.5493  0.2665  0.7301  0.2891  -0.4716 0.6871  8.0496  1.8358 5.2835  2.4878 2.766122       3.091843  
1 1 1 -6  12  27 o 20.407  1.2173 4.6255  0.4672  4.8713  0.5829  4.1841  0.7813  21.494  1.3561 19.319  2.0220 2.174463       2.434594  
1 1 1 -6  12  28 o 8.2249  1.3669 1.0164  0.2972  1.4472  0.3357  -0.5474 0.6396  11.607  1.4460 4.8425  2.3200 6.764688       2.733782  
1 1 1 -6  12  29 f 5.7111  2.6608 0.0000  0.0000  ?       ?       -0.1396 0.7406  ?       ?      5.7111  2.6608 ?              ?         
1 1 1 -6  12  30 o 4.4278  2.1794 0.0000  0.0000  ?       ?       -0.8191 0.6691  ?       ?      4.4278  2.1794 ?              ?         
1 1 1 -6  13  1  o 117.171 3.4676 137.784 8.1140  133.534 11.115  142.633 11.872  115.251 4.8223 119.091 4.9843 -3.840477      6.935234  
1 1 1 -6  13  2  o 116.083 3.4307 135.313 7.9557  131.589 10.938  139.496 11.592  114.400 4.7807 117.767 4.9218 -3.367409      6.861392  
1 1 1 -6  13  3  f 106.002 3.1347 112.346 6.6192  106.800 8.8938  119.231 9.9104  103.099 4.3132 108.905 4.5500 -5.806030      6.269493  
1 1 1 -6  13  4  o 106.250 3.1428 113.108 6.6587  108.309 9.0097  118.885 9.8847  103.790 4.3403 108.711 4.5463 -4.920891      6.285514  
1 1 1 -6  13  5  o 68.580  2.0344 46.896  2.7782  44.472  3.7252  49.935  4.1704  66.599  2.7967 70.561  2.9552 -3.961922      4.068738  
1 1 1 -6  13  6  o 109.763 3.2556 121.162 7.1344  117.225 9.7494  125.702 10.468  107.863 4.5194 111.663 4.6873 -3.800125      6.511194  
1 1 1 -6  13  7  o 28.989  1.4771 8.5250  0.8447  7.5789  1.2578  9.3022  1.1400  27.500  2.2869 30.478  1.8702 -2.977383      2.954219  
1 1 1 -6  13  8  o 67.926  2.0320 46.321  2.7605  46.601  3.9107  46.043  3.8971  68.130  2.8701 67.721  2.8773 0.4092636      4.063992  
1 1 1 -6  13  9  o 119.943 3.5735 144.715 8.5214  136.307 11.333  155.656 12.926  116.017 4.8840 123.869 5.2178 -7.851860      7.146921  
1 1 1 -6  13  10 o 86.872  2.5876 75.222  4.4582  69.960  5.8648  82.425  6.8615  83.339  3.5187 90.405  3.7949 -7.066650      5.175117  
1 1 1 -6  13  11 o 88.395  3.7170 0.0000  0.0000  ?       ?       78.761  6.5712  ?       ?      88.395  3.7170 ?              ?         
1 1 1 -6  13  12 o 148.216 4.5037 223.410 13.207  207.104 17.232  246.626 20.562  141.950 6.0698 154.482 6.6551 -12.53130      9.007395  
1 1 1 -6  13  13 o 78.758  2.3676 62.275  3.7087  58.825  4.9415  66.725  5.6119  76.305  3.2380 81.210  3.4552 -4.905197      4.735278  
1 1 1 -6  13  14 o 14.763  1.6419 1.8829  0.3086  1.7825  0.3263  2.7350  0.9504  13.339  1.2232 16.187  3.0474 -2.848731      3.283731  
1 1 1 -6  13  15 o 62.542  1.8883 39.477  2.3558  37.842  3.1952  41.425  3.4872  61.145  2.6128 63.939  2.7269 -2.794876      3.776630  
1 1 1 -6  13  16 o 20.970  1.4294 4.7305  0.5517  5.3764  0.6906  3.5910  0.9173  23.125  1.4932 18.815  2.4377 4.309700       2.858699  
1 1 1 -6  13  17 o 80.244  2.4647 66.336  3.9334  62.555  5.2399  71.216  5.9534  77.738  3.3702 82.750  3.5972 -5.012077      4.929308  
1 1 1 -6  13  18 o 32.279  1.1043 10.031  0.6919  8.5956  0.8608  12.651  1.1632  29.187  1.4746 35.371  1.6443 -6.183561      2.208657  
1 1 1 -6  13  19 o 20.261  0.8768 4.1353  0.3552  4.1933  0.5104  4.0807  0.4946  20.398  1.2510 20.125  1.2288 0.2730007      1.753569  
1 1 1 -6  13  21 o 16.953  2.2407 3.5716  0.9697  7.0497  1.2844  -1.0391 1.4788  25.924  2.4772 7.9815  3.7345 17.94275       4.481425  
1 1 1 -6  13  22 o 22.486  1.2785 5.1374  0.5750  5.1374  0.5750  ?       ?       22.486  1.2785 ?       ?      ?              ?         
1 1 1 -6  13  23 o 15.957  1.1870 2.5950  0.3788  2.5950  0.3788  ?       ?       15.957  1.1870 ?       ?      ?              ?         
1 1 1 -6  13  24 o 22.543  1.2208 5.4877  0.5231  5.9693  0.6657  4.7101  0.8459  24.062  1.3834 21.024  2.0118 3.037752       2.441508  
1 1 1 -6  13  25 o 21.454  1.1212 4.3284  0.4233  3.7741  0.4823  6.1871  0.8833  19.045  1.2663 23.863  1.8507 -4.817471      2.242462  
1 1 1 -6  13  26 o 16.277  2.2359 0.0000  0.0000  ?       ?       3.0030  0.7279  ?       ?      16.277  2.2359 ?              ?         
1 1 1 -6  13  27 o 12.268  1.6434 0.7668  0.3018  0.3683  0.3188  4.2259  0.9391  5.8642  2.1165 18.672  2.5147 -12.80764      3.286895  
1 1 1 -6  13  28 o 3.1123  1.5302 -0.5748 0.3284  -0.5748 0.3284  ?       ?       3.1123  1.5302 ?       ?      ?              ?         
1 1 1 -6  13  29 o 8.6105  3.0070 0.0000  0.0000  ?       ?       1.0765  0.6387  ?       ?      8.6105  3.0070 ?              ?         
1 1 1 -6  13  30 o 6.9638  3.2708 0.0000  0.0000  ?       ?       0.5455  1.1731  ?       ?      6.9638  3.2708 ?              ?         
1 1 1 -6  14  1  o 146.287 4.3467 215.526 12.675  205.734 17.108  227.442 18.873  142.660 5.9962 149.915 6.2946 -7.255356      8.693429  
1 1 1 -6  14  2  o 67.643  2.0145 45.627  2.7140  43.285  3.6428  48.548  4.0688  65.708  2.7720 69.578  2.9239 -3.870407      4.028999  
1 1 1 -6  14  3  o 70.382  2.0875 49.321  2.9220  46.421  3.8907  53.072  4.4253  68.034  2.8594 72.731  3.0422 -4.696815      4.175078  
1 1 1 -6  14  4  o 11.068  1.5110 1.9140  0.3811  -0.9899 0.8342  2.6801  0.4285  5.7693  2.7238 16.366  1.3091 -10.59657      3.022048  
1 1 1 -6  14  5  o 14.210  1.6803 1.8755  0.3339  2.3453  0.8931  1.7991  0.3600  15.011  3.0808 13.408  1.3424 1.602729       3.360543  
1 1 1 -6  14  6  o 122.716 3.6508 151.701 8.9247  144.392 11.996  160.759 13.356  119.464 5.0208 125.968 5.3013 -6.504967      7.301541  
1 1 1 -6  14  7  o 109.953 3.2733 122.048 7.1900  118.625 9.8861  125.892 10.476  108.335 4.5627 111.570 4.6947 -3.234390      6.546677  
1 1 1 -6  14  8  o 106.456 3.1652 114.061 6.7143  108.737 9.0408  120.609 10.027  103.729 4.3579 109.183 4.5916 -5.453278      6.330414  
1 1 1 -6  14  9  o 117.658 3.5108 139.830 8.2322  133.230 11.092  147.923 12.282  114.624 4.8386 120.691 5.0884 -6.067169      7.021663  
1 1 1 -6  14  11 o 97.415  3.5491 98.538  6.7350  88.182  10.456  105.882 8.8050  92.706  5.6393 102.125 4.3109 -9.419113      7.098278  
1 1 1 -6  14  12 o 92.806  2.7777 87.006  5.1340  82.572  6.8894  92.544  7.6990  90.201  3.8189 95.411  4.0346 -5.210457      5.555395  
1 1 1 -6  14  13 o 65.194  1.9639 42.853  2.5570  41.551  3.5048  44.334  3.7388  64.148  2.7318 66.240  2.8222 -2.092064      3.927823  
1 1 1 -6  14  14 o 97.933  6.1456 102.462 12.037  102.462 12.037  ?       ?       97.933  6.1456 ?       ?      ?              ?         
1 1 1 -6  14  15 o 14.835  0.9109 1.8657  0.2478  1.2193  0.2930  3.4922  0.4647  11.018  1.3294 18.652  1.2457 -7.633810      1.821846  
1 1 1 -6  14  16 o 80.979  2.4840 67.990  4.0196  66.317  5.5475  69.840  5.8322  79.968  3.4686 81.990  3.5567 -2.021599      4.968003  
1 1 1 -6  14  17 o 6.0930  1.3258 0.3763  0.1775  0.4090  0.2498  0.3429  0.2524  6.3017  1.8572 5.8843  1.8924 0.4173961      2.651512  
1 1 1 -6  14  18 f 18.083  0.8457 3.2927  0.3058  3.3473  0.4336  3.2386  0.4314  18.233  1.1892 17.933  1.2029 0.2999554      1.691479  
1 1 1 -6  14  19 o 11.934  1.9056 1.7746  0.3325  1.0472  0.9060  1.8879  0.3575  10.205  3.5796 13.663  1.3082 -3.458717      3.811175  
1 1 1 -6  14  20 o 8.9864  0.9145 0.5519  0.2254  -0.6463 0.2922  2.3135  0.3543  2.8455  1.4049 15.127  1.1711 -12.28189      1.829035  
1 1 1 -6  14  21 o 22.358  1.2433 5.0734  0.5559  5.0734  0.5559  ?       ?       22.358  1.2433 ?       ?      ?              ?         
1 1 1 -6  14  23 o 6.0441  1.7353 0.2545  0.2594  0.2805  0.2801  0.0980  0.6868  5.4970  1.9840 6.5911  2.8475 -1.094117      3.470545  
1 1 1 -6  14  24 o 11.228  1.6055 1.2214  0.2686  1.1179  0.2916  1.8008  0.6899  10.340  1.4101 12.116  2.8847 -1.776508      3.210900  
1 1 1 -6  14  25 o 8.6037  2.3708 0.9364  0.5805  0.8084  1.0044  1.0006  0.7114  8.4223  3.5328 8.7851  3.1627 -0.3627958     4.741668  
1 1 1 -6  14  26 o 8.2755  1.8255 0.1840  0.2939  -0.1280 0.3160  2.1848  0.8003  3.9552  1.8018 12.596  3.1754 -8.640669      3.650998  
1 1 1 -6  14  27 o 5.0157  1.7266 -0.1686 0.3286  -0.0657 0.3397  -1.6660 1.2957  4.2421  1.9085 5.7893  2.8779 -1.547182      3.453193  
1 1 1 -6  14  28 o 6.0178  1.7660 0.2264  0.2797  0.0874  0.3097  0.8413  0.6514  4.4738  1.9221 7.5618  2.9633 -3.087998      3.532092  
1 1 1 -6  14  29 o 7.1221  2.2090 0.6864  0.6682  1.1101  0.7718  -0.5819 1.3352  8.0735  3.2066 6.1708  3.0392 1.902679       4.417980  
1 1 1 -6  15  1  o 105.579 4.4588 112.588 9.3777  106.899 12.602  119.646 14.038  102.648 6.1385 108.510 6.4686 -5.861908      8.917573  
1 1 1 -6  15  2  o 90.843  3.8289 82.971  6.9226  78.363  9.2538  88.827  10.432  88.028  5.2562 93.658  5.5691 -5.629280      7.657791  
1 1 1 -6  15  3  o 80.401  2.3867 64.826  3.8313  62.670  5.2380  67.307  5.6187  78.973  3.3163 81.828  3.4332 -2.854996      4.773331  
1 1 1 -6  15  4  o 159.818 4.7928 260.536 15.295  252.210 20.933  270.071 22.403  157.144 6.6605 162.492 6.8935 -5.348434      9.585526  
1 1 1 -6  15  5  o 98.956  2.9358 98.387  5.7918  93.977  7.8229  103.737 8.6161  96.533  4.0519 101.379 4.2495 -4.846222      5.871634  
1 1 1 -6  15  6  o 139.812 4.1860 198.602 11.675  190.723 15.845  207.961 17.270  136.846 5.7894 142.779 6.0476 -5.932648      8.372015  
1 1 1 -6  15  7  o 81.226  2.4171 66.205  3.9162  63.431  5.3104  69.513  5.7985  79.379  3.3450 83.073  3.4900 -3.694130      4.834175  
1 1 1 -6  15  8  o 136.633 4.0915 189.439 11.140  180.626 15.009  200.253 16.625  133.177 5.6349 140.088 5.9337 -6.910980      8.182970  
1 1 1 -6  15  9  o 60.365  1.8114 36.107  2.1649  33.324  2.8290  40.041  3.3630  57.607  2.4554 63.124  2.6638 -5.516788      3.622851  
1 1 1 -6  15  10 o 38.508  1.2302 14.649  0.9393  13.232  1.2337  16.602  1.4488  36.329  1.6980 40.687  1.7804 -4.358318      2.460319  
1 1 1 -6  15  11 o 98.745  3.6709 99.916  6.7898  101.574 11.924  99.121  8.2595  98.861  6.0308 98.630  4.1871 0.2308273      7.341866  
1 1 1 -6  15  12 o 71.959  3.0946 53.175  4.4504  52.312  6.1582  54.119  6.4390  71.375  4.3140 72.542  4.4381 -1.167076      6.189258  
1 1 1 -6  15  14 o 42.061  1.3316 17.813  1.1184  18.513  1.6377  17.201  1.5310  42.829  1.9120 41.294  1.8538 1.534618       2.663113  
1 1 1 -6  15  15 o 68.211  2.0879 47.629  2.8410  45.522  3.8537  50.137  4.2046  66.601  2.8932 69.821  3.0110 -3.220520      4.175712  
1 1 1 -6  15  16 o 10.300  1.0225 1.0899  0.1993  1.4409  0.2905  0.7778  0.2739  11.968  1.2138 8.6324  1.6458 3.335315       2.044978  
1 1 1 -6  15  17 o 17.886  1.5386 3.1616  0.4194  3.4506  1.0149  3.1021  0.4605  18.233  2.7832 17.539  1.3128 0.6945534      3.077258  
1 1 1 -6  15  18 o 24.913  2.4628 6.4535  1.2271  6.4535  1.2271  ?       ?       24.913  2.4628 ?       ?      ?              ?         
1 1 1 -6  15  20 o 30.960  1.0914 9.7973  0.6751  9.9339  0.9794  9.6736  0.9319  31.153  1.5720 30.768  1.5144 0.3854713      2.182805  
1 1 1 -6  15  21 o 25.722  1.0029 6.6952  0.5127  5.9163  0.6831  7.7001  0.7760  24.028  1.4215 27.415  1.4152 -3.387081      2.005869  
1 1 1 -6  15  22 o 11.300  1.4201 1.3182  0.3209  1.3182  0.3209  ?       ?       11.300  1.4201 ?       ?      ?              ?         
1 1 1 -6  15  23 o 12.749  1.3684 1.6871  0.3489  1.6871  0.3489  ?       ?       12.749  1.3684 ?       ?      ?              ?         
1 1 1 -6  15  24 o 16.170  1.6294 3.0061  0.4173  2.9899  0.4741  3.0617  0.8794  16.806  1.4106 15.533  2.9377 1.273507       3.258859  
1 1 1 -6  15  25 o 11.258  1.7074 1.5760  0.3177  1.6181  0.3587  1.4227  0.6841  12.308  1.4571 10.207  3.0883 2.100887       3.414818  
1 1 1 -6  15  26 o 7.7676  1.2318 0.7715  0.3127  1.4826  0.3589  -1.4711 0.6374  11.683  1.5360 3.8524  1.9262 7.830349       2.463639  
1 1 1 -6  15  28 o 5.2429  1.7965 -0.9627 0.5381  0.6019  0.8891  -1.8671 0.6760  6.8765  3.0911 3.6092  1.8318 3.267268       3.593055  
1 1 1 -6  16  1  o 28.910  0.9640 8.2244  0.5526  7.2462  0.7267  9.5655  0.8508  26.907  1.3503 30.914  1.3762 -4.006981      1.928016  
1 1 1 -6  16  2  o 17.116  0.7509 2.8661  0.2540  2.5040  0.3301  3.3920  0.3978  15.819  1.0433 18.412  1.0803 -2.592416      1.501825  
1 1 1 -6  16  3  o 85.360  2.5345 72.559  4.2901  67.575  5.6408  79.397  6.6074  81.944  3.4419 88.776  3.7214 -6.831955      5.069054  
1 1 1 -6  16  4  o 49.021  1.4913 24.077  1.4616  23.613  2.0324  24.575  2.1034  48.533  2.0938 49.510  2.1243 -0.9766197     2.982676  
1 1 1 -6  16  5  o 123.534 3.6900 154.669 9.0971  148.933 12.385  161.389 13.406  121.093 5.1139 125.975 5.3209 -4.882164      7.379956  
1 1 1 -6  16  6  o 60.212  1.8028 36.296  2.1669  34.918  2.9563  37.896  3.1856  58.984  2.5060 61.440  2.5924 -2.456009      3.605668  
1 1 1 -6  16  7  o 60.113  1.8042 36.285  2.1689  36.435  3.0877  36.140  3.0474  60.234  2.5631 59.991  2.5399 0.2425041      3.608361  
1 1 1 -6  16  8  o 101.573 4.3007 0.0000  0.0000  ?       ?       104.762 8.7366  ?       ?      101.573 4.3007 ?              ?         
1 1 1 -6  16  9  o 45.148  1.9486 0.0000  0.0000  ?       ?       20.460  1.7594  ?       ?      45.148  1.9486 ?              ?         
1 1 1 -6  16  10 o 55.061  2.3575 29.982  2.5425  27.334  3.2288  34.305  4.1251  51.985  3.1055 58.137  3.5478 -6.151985      4.714949  
1 1 1 -6  16  11 o 16.621  1.2302 0.0000  0.0000  ?       ?       2.7696  0.4090  ?       ?      16.621  1.2302 ?              ?         
1 1 1 -6  16  12 o 46.886  1.4462 22.135  1.3548  21.429  1.8654  22.923  1.9709  46.101  2.0231 47.672  2.0672 -1.571522      2.892454  
1 1 1 -6  16  13 o 38.922  1.2347 15.259  0.9607  14.844  1.3325  15.708  1.3862  38.373  1.7363 39.471  1.7560 -1.097542      2.469477  
1 1 1 -6  16  14 o 61.895  1.8916 38.941  2.3298  36.655  3.1111  41.860  3.5153  59.882  2.5977 63.908  2.7503 -4.026493      3.783171  
1 1 1 -6  16  15 o 40.984  1.8916 17.017  1.5373  14.917  2.0242  19.879  2.3631  38.054  2.6597 43.914  2.6906 -5.860012      3.783294  
1 1 1 -6  16  16 o 27.095  2.4163 7.5547  1.3094  7.5547  1.3094  ?       ?       27.095  2.4163 ?       ?      ?              ?         
1 1 1 -6  16  17 o 23.410  1.3210 5.5429  0.6185  5.5429  0.6185  ?       ?       23.410  1.3210 ?       ?      ?              ?         
1 1 1 -6  16  18 f 24.674  1.2458 0.0000  0.0000  ?       ?       6.1633  0.6148  ?       ?      24.674  1.2458 ?              ?         
1 1 1 -6  16  19 o 16.911  1.1219 0.0000  0.0000  ?       ?       2.8941  0.3795  ?       ?      16.911  1.1219 ?              ?         
1 1 1 -6  16  20 o 23.711  0.9054 5.6699  0.4270  5.0187  0.5714  6.4934  0.6425  22.183  1.2878 25.238  1.2729 -3.055294      1.810750  
1 1 1 -6  16  21 o 14.589  1.2804 2.1839  0.3736  2.1839  0.3736  ?       ?       14.589  1.2804 ?       ?      ?              ?         
1 1 1 -6  16  22 o 6.3226  1.7189 0.3718  0.2794  0.4679  0.3043  -0.1435 0.7046  6.5657  2.0745 6.0796  2.7413 0.4861064      3.437779  
1 1 1 -6  16  24 o 18.397  1.3096 3.5601  0.4818  3.5601  0.4818  ?       ?       18.397  1.3096 ?       ?      ?              ?         
1 1 1 -6  16  26 o 6.2149  2.9077 -0.0957 0.8963  -0.0957 0.8963  ?       ?       6.2149  2.9077 ?       ?      ?              ?         
1 1 1 -6  17  1  o 99.914  2.9756 100.409 5.9258  95.726  7.9914  106.129 8.8323  97.362  4.1040 102.465 4.3099 -5.102921      5.951277  
1 1 1 -6  17  2  o 77.955  2.3172 61.107  3.6104  59.730  4.9990  62.609  5.2199  77.043  3.2443 78.867  3.3093 -1.824501      4.634320  
1 1 1 -6  17  3  o 54.883  1.6524 30.177  1.8123  29.192  2.5018  31.263  2.6287  53.944  2.3189 55.823  2.3545 -1.878372      3.304717  
1 1 1 -6  17  5  o 99.715  2.9687 100.227 5.9030  95.828  7.9852  105.527 8.7655  97.339  4.1017 102.092 4.2929 -4.752892      5.937473  
1 1 1 -6  17  6  o 64.711  1.9376 41.778  2.4917  39.147  3.3062  45.238  3.7910  62.385  2.6498 67.036  2.8276 -4.651230      3.875162  
1 1 1 -6  17  7  o 76.002  3.2358 57.862  4.8455  53.070  6.2413  65.132  7.6879  72.196  4.3225 79.808  4.8164 -7.612427      6.471615  
1 1 1 -6  17  8  o 115.404 5.1098 130.674 11.087  112.789 13.239  172.652 20.283  103.867 6.3732 126.941 7.9889 -23.07418      10.21964  
1 1 1 -6  17  9  o 37.543  1.1875 14.121  0.8905  13.565  1.2222  14.751  1.3001  36.758  1.6625 38.327  1.6961 -1.569164      2.374978  
1 1 1 -6  17  10 o 3.5296  1.1361 -0.2668 0.1920  0.0019  0.2567  -0.6079 0.2893  4.1607  1.7675 2.8986  1.4278 1.262160       2.272139  
1 1 1 -6  17  11 o 32.196  1.5060 0.0000  0.0000  ?       ?       10.420  0.9697  ?       ?      32.196  1.5060 ?              ?         
1 1 1 -6  17  12 o 37.628  1.2127 14.110  0.9065  12.851  1.2004  15.779  1.3830  35.705  1.6810 39.551  1.7483 -3.846016      2.425407  
1 1 1 -6  17  13 o 32.719  2.5275 10.948  1.6539  10.948  1.6539  ?       ?       32.719  2.5275 ?       ?      ?              ?         
1 1 1 -6  17  14 o 40.319  1.8166 0.0000  0.0000  ?       ?       16.500  1.4649  ?       ?      40.319  1.8166 ?              ?         
1 1 1 -6  17  15 o 16.330  0.8743 2.2648  0.2621  4.0925  0.5015  1.5781  0.3074  20.148  1.2444 12.513  1.2283 7.635354       1.748536  
1 1 1 -6  17  16 f 9.6591  1.3980 0.0000  0.0000  ?       ?       0.9450  0.2701  ?       ?      9.6591  1.3980 ?              ?         
1 1 1 -6  17  17 o 15.788  0.8178 2.4948  0.2568  2.7601  0.3888  2.2895  0.3420  16.522  1.1767 15.053  1.1360 1.468664       1.635525  
1 1 1 -6  17  18 o 31.271  1.4611 0.0000  0.0000  ?       ?       9.9783  0.9138  ?       ?      31.271  1.4611 ?              ?         
1 1 1 -6  17  20 o 10.744  1.6164 1.2021  0.3473  1.2021  0.3473  ?       ?       10.744  1.6164 ?       ?      ?              ?         
1 1 1 -6  17  21 o 16.523  1.3527 2.7025  0.3701  2.5452  0.4149  3.3151  0.8189  15.704  1.3211 17.342  2.3609 -1.638247      2.705433  
1 1 1 -6  17  22 o 4.5748  1.9051 0.0000  0.0000  ?       ?       0.0967  0.2888  ?       ?      4.5748  1.9051 ?              ?         
1 1 1 -6  17  23 o 16.483  1.5807 3.4562  0.4367  4.6745  0.5754  1.8000  0.6709  21.060  1.3660 11.905  2.8510 9.155359       3.161316  
1 1 1 -6  17  24 o 7.1003  2.3483 0.0143  0.8189  0.1967  1.0141  -0.3277 1.3885  7.0736  3.2239 7.1269  3.4154 -0.5336618E-01 4.696638  
1 1 1 -6  17  26 o 10.757  1.5778 1.2762  0.3395  1.2762  0.3395  ?       ?       10.757  1.5778 ?       ?      ?              ?         
1 1 1 -6  17  27 o 15.179  1.3336 2.6074  0.3511  2.4729  0.4047  3.0172  0.7063  15.017  1.3474 15.342  2.3018 -0.3250475     2.667153  
1 1 1 -6  18  1  o 149.230 4.5152 228.038 13.466  234.073 19.512  222.549 18.607  151.072 6.4579 147.388 6.3123 3.683472       9.030481  
1 1 1 -6  18  2  o 24.162  0.8753 5.8152  0.4219  5.3304  0.5749  6.3812  0.6211  23.075  1.2457 25.248  1.2300 -2.172638      1.750600  
1 1 1 -6  18  3  o 46.078  1.4081 21.123  1.2910  19.644  1.7221  23.021  1.9506  44.256  1.9457 47.901  2.0360 -3.645626      2.816213  
1 1 1 -6  18  4  o 32.003  1.4262 9.8608  0.8772  8.8827  1.0779  11.779  1.5095  29.760  1.8109 34.246  2.2039 -4.485861      2.852491  
1 1 1 -6  18  5  o 74.736  3.1779 56.983  4.7498  57.596  6.7641  56.386  6.6713  75.131  4.5015 74.342  4.4869 0.7886581      6.355803  
1 1 1 -6  18  7  o 97.509  2.9478 96.415  5.7042  90.033  7.5240  105.040 8.7473  93.839  4.0090 101.178 4.3227 -7.339371      5.895578  
1 1 1 -6  18  8  o 33.385  1.0889 11.191  0.7269  11.216  1.0387  11.167  1.0176  33.419  1.5541 33.350  1.5257 0.6979370E-01  2.177824  
1 1 1 -6  18  10 o 26.977  2.4987 7.3982  1.3481  7.3982  1.3481  ?       ?       26.977  2.4987 ?       ?      ?              ?         
1 1 1 -6  18  11 o 31.171  1.6092 9.9585  0.9925  8.4309  1.4183  11.424  1.3893  28.765  2.4654 33.576  2.0688 -4.811466      3.218419  
1 1 1 -6  18  12 o 33.876  1.5408 0.0000  0.0000  ?       ?       11.582  1.0439  ?       ?      33.876  1.5408 ?              ?         
1 1 1 -6  18  13 o 20.109  0.9647 3.9934  0.3795  3.6934  0.4815  4.4857  0.6167  19.146  1.2574 21.072  1.4633 -1.926027      1.929345  
1 1 1 -6  18  14 o 51.373  1.6028 27.151  1.6455  26.229  2.2717  28.168  2.3868  50.468  2.2506 52.278  2.2828 -1.810280      3.205647  
1 1 1 -6  18  15 o 33.000  1.1177 11.014  0.7322  11.530  1.1152  10.623  0.9708  33.649  1.6572 32.352  1.5004 1.297699       2.235473  
1 1 1 -6  18  16 o 34.915  1.5971 0.0000  0.0000  ?       ?       12.439  1.1153  ?       ?      34.915  1.5971 ?              ?         
1 1 1 -6  18  17 o 27.847  1.3374 0.0000  0.0000  ?       ?       7.8891  0.7449  ?       ?      27.847  1.3374 ?              ?         
1 1 1 -6  18  18 o 22.764  1.3466 5.2977  0.6131  5.2977  0.6131  ?       ?       22.764  1.3466 ?       ?      ?              ?         
1 1 1 -6  18  19 o 12.158  1.6836 2.1764  0.3804  2.8342  0.4487  0.4942  0.7175  16.595  1.3518 7.7215  3.0838 8.873403       3.367110  
1 1 1 -6  18  20 o 10.887  0.9921 1.2341  0.2148  1.1523  0.3133  1.3067  0.2952  10.521  1.4890 11.254  1.3114 -0.7325926     1.984173  
1 1 1 -6  18  21 o 8.4893  1.7878 0.0000  0.0000  ?       ?       0.8072  0.2940  ?       ?      8.4893  1.7878 ?              ?         
1 1 1 -6  18  22 o 4.9915  1.4332 0.1587  0.2251  0.0837  0.3133  0.2386  0.3234  4.6538  1.9636 5.3293  2.0881 -0.6755266     2.866349  
1 1 1 -6  18  23 o 20.569  2.8279 5.3805  1.1634  5.3805  1.1634  ?       ?       20.569  2.8279 ?       ?      ?              ?         
1 1 1 -6  18  24 o 8.3050  1.8971 0.8087  0.3083  0.8087  0.3083  ?       ?       8.3050  1.8971 ?       ?      ?              ?         
1 1 1 -6  18  25 o 12.007  1.4011 1.5614  0.3364  1.5614  0.3364  ?       ?       12.007  1.4011 ?       ?      ?              ?         
1 1 1 -6  18  26 o 7.5197  2.9183 0.0000  0.0000  ?       ?       0.8635  0.6286  ?       ?      7.5197  2.9183 ?              ?         
1 1 1 -6  19  1  o 61.703  2.6148 37.801  3.1745  34.579  4.0735  42.784  5.0658  58.466  3.4836 64.940  3.9004 -6.473438      5.229593  
1 1 1 -6  19  2  o 42.267  1.3320 17.795  1.1217  16.332  1.5088  19.602  1.6770  40.341  1.8701 44.194  1.8973 -3.852238      2.664017  
1 1 1 -6  19  3  o 67.547  2.0488 45.486  2.7395  42.377  3.5812  49.872  4.2537  64.827  2.7621 70.267  3.0268 -5.440742      4.097625  
1 1 1 -6  19  4  f 44.238  1.3713 19.662  1.2127  19.638  1.7424  19.684  1.6887  44.209  1.9707 44.267  1.9074 -0.5821609E-01 2.742607  
1 1 1 -6  19  5  o 10.694  1.3910 0.0000  0.0000  ?       ?       1.1469  0.2975  ?       ?      10.694  1.3910 ?              ?         
1 1 1 -6  19  6  o 64.176  1.9378 41.552  2.4794  39.536  3.3495  43.997  3.6878  62.479  2.6805 65.872  2.7992 -3.393257      3.875614  
1 1 1 -6  19  8  o 22.838  1.8885 5.7578  0.7498  2.9811  1.0706  8.4309  1.0504  16.762  3.3114 28.914  1.8165 -12.15250      3.776935  
1 1 1 -6  19  9  o 77.925  2.3794 62.695  3.7056  61.196  5.1246  64.338  5.3647  76.977  3.3287 78.873  3.4008 -1.896500      4.758741  
1 1 1 -6  19  10 o 28.091  1.7563 7.9783  0.9867  7.9783  0.9867  ?       ?       28.091  1.7563 ?       ?      ?              ?         
1 1 1 -6  19  11 o 28.261  1.0010 8.0625  0.5654  7.8532  0.8067  8.2646  0.7927  27.895  1.4460 28.627  1.3845 -0.7322388     2.001954  
1 1 1 -6  19  12 o 27.775  0.9735 7.7872  0.5401  7.7707  0.7835  7.8022  0.7455  27.741  1.4121 27.810  1.3403 -0.6951523E-01 1.946924  
1 1 1 -6  19  13 o 27.216  1.4306 7.5048  0.7787  7.5048  0.7787  ?       ?       27.216  1.4306 ?       ?      ?              ?         
1 1 1 -6  19  14 o 30.954  1.0754 9.2628  0.6429  11.610  1.0968  8.0344  0.7935  33.760  1.6244 28.148  1.4095 5.611601       2.150708  
1 1 1 -6  19  15 o 53.840  1.6989 30.186  1.8217  31.747  2.7278  28.930  2.4475  55.013  2.4792 52.666  2.3236 2.347183       3.397870  
1 1 1 -6  19  16 o 6.9996  1.8279 0.5246  0.2587  0.5246  0.2587  ?       ?       6.9996  1.8279 ?       ?      ?              ?         
1 1 1 -6  19  17 o 29.762  1.5726 7.6608  0.8389  14.320  1.7160  5.5692  0.9617  36.565  2.3465 22.958  2.0944 13.60704       3.145292  
1 1 1 -6  19  19 o 19.017  1.2416 3.7246  0.4722  3.7246  0.4722  ?       ?       19.017  1.2416 ?       ?      ?              ?         
1 1 1 -6  19  21 o 5.9980  1.9182 -0.3718 0.2959  1.0351  0.9302  -0.5302 0.3121  8.8940  3.5242 3.1020  1.5159 5.791949       3.836387  
1 1 1 -6  19  23 o 11.226  1.4685 0.0000  0.0000  ?       ?       1.3644  0.3297  ?       ?      11.226  1.4685 ?              ?         
1 1 1 -6  19  24 f 9.5469  1.7724 1.0571  0.3257  1.0571  0.3257  ?       ?       9.5469  1.7724 ?       ?      ?              ?         
1 1 1 -6  19  25 o 17.806  2.5529 5.1564  0.5538  5.1135  0.5851  5.5241  1.7144  21.609  1.3539 14.003  4.9229 7.605685       5.105727  
1 1 1 -6  20  1  o 68.901  2.0678 47.953  2.8465  46.384  3.9170  49.709  4.1436  67.718  2.8922 70.085  2.9562 -2.367409      4.135640  
1 1 1 -6  20  2  o 71.877  2.1637 52.394  3.1093  51.352  4.3269  53.506  4.4712  71.146  3.0409 72.609  3.0789 -1.463531      4.327446  
1 1 1 -6  20  3  o 46.612  1.4297 21.644  1.3236  19.949  1.7509  23.905  2.0221  44.514  1.9667 48.709  2.0757 -4.195698      2.859412  
1 1 1 -6  20  4  o 27.351  0.9757 7.5112  0.5310  7.4743  0.7908  7.5414  0.7165  27.284  1.4492 27.417  1.3067 -0.1324158     1.951363  
1 1 1 -6  20  5  o 48.801  2.1691 24.330  2.1137  24.034  3.0650  24.599  2.9189  48.486  3.1607 49.115  2.9715 -0.6286583     4.338190  
1 1 1 -6  20  6  o 29.311  0.9905 8.6368  0.5804  8.3497  0.8191  8.9263  0.8226  28.819  1.4211 29.802  1.3801 -0.9828682     1.980906  
1 1 1 -6  20  7  o 59.618  1.8170 36.106  2.1613  34.405  2.9348  38.123  3.1947  58.109  2.5253 61.128  2.6132 -3.019299      3.633965  
1 1 1 -6  20  8  o 59.049  1.8063 35.490  2.1262  33.618  2.8682  37.773  3.1678  57.357  2.5003 60.742  2.6076 -3.384583      3.612670  
1 1 1 -6  20  9  o 33.345  1.4980 0.0000  0.0000  ?       ?       11.223  0.9990  ?       ?      33.345  1.4980 ?              ?         
1 1 1 -6  20  10 o 11.544  1.3316 0.0000  0.0000  ?       ?       1.3439  0.3074  ?       ?      11.544  1.3316 ?              ?         
1 1 1 -6  20  11 o 37.313  1.6662 0.0000  0.0000  ?       ?       14.148  1.2434  ?       ?      37.313  1.6662 ?              ?         
1 1 1 -6  20  12 o 33.128  2.2783 0.0000  0.0000  ?       ?       11.351  1.5095  ?       ?      33.128  2.2783 ?              ?         
1 1 1 -6  20  13 o 45.454  1.4359 21.251  1.3002  22.278  1.9426  20.418  1.7500  46.399  2.0933 44.508  1.9659 1.891102       2.871713  
1 1 1 -6  20  14 o 24.588  1.3023 6.2696  0.6341  7.2030  0.8923  5.3175  0.9012  26.509  1.6830 22.667  1.9878 3.841248       2.604631  
1 1 1 -6  20  15 o 16.716  1.2044 2.8368  0.4027  2.8368  0.4027  ?       ?       16.716  1.2044 ?       ?      ?              ?         
1 1 1 -6  20  16 f 14.718  1.1687 2.2073  0.3440  2.2073  0.3440  ?       ?       14.718  1.1687 ?       ?      ?              ?         
1 1 1 -6  20  18 o 15.178  1.3979 0.0000  0.0000  ?       ?       2.4002  0.4244  ?       ?      15.178  1.3979 ?              ?         
1 1 1 -6  20  19 o 14.600  1.9737 3.2924  0.4278  1.6386  0.9923  3.6698  0.4741  10.472  3.7389 18.727  1.2657 -8.255185      3.947340  
1 1 1 -6  20  20 f 20.585  1.2666 4.4394  0.5214  4.4394  0.5214  ?       ?       20.585  1.2666 ?       ?      ?              ?         
1 1 1 -6  20  21 o 11.268  1.0325 1.3709  0.2278  1.0572  0.3184  1.7002  0.3262  9.8508  1.6161 12.685  1.2856 -2.834224      2.065087  
1 1 1 -6  20  22 o 9.4078  1.6797 1.0014  0.3047  1.0014  0.3047  ?       ?       9.4078  1.6797 ?       ?      ?              ?         
1 1 1 -6  20  23 o 10.870  1.6402 1.3207  0.3566  1.3207  0.3566  ?       ?       10.870  1.6402 ?       ?      ?              ?         
1 1 1 -6  20  24 o 17.615  1.7531 4.0351  0.5442  6.1630  0.8050  2.2445  0.7385  23.071  1.7447 12.159  3.0413 10.91141       3.506176  
1 1 1 -6  21  1  o 41.439  1.9095 17.472  1.5742  17.015  2.3316  17.854  2.1339  40.905  2.8500 41.973  2.5420 -1.067764      3.818966  
1 1 1 -6  21  2  o 40.253  1.8993 16.182  1.5149  13.756  2.0016  19.435  2.3179  36.775  2.7215 43.732  2.6501 -6.956879      3.798620  
1 1 1 -6  21  3  o 25.889  0.9044 6.7239  0.4678  6.3079  0.6512  7.1676  0.6725  25.061  1.2992 26.717  1.2585 -1.656681      1.808794  
1 1 1 -6  21  4  o 40.697  1.2689 16.535  1.0263  15.165  1.3610  18.340  1.5625  38.772  1.7551 42.622  1.8330 -3.850090      2.537747  
1 1 1 -6  21  5  o 29.422  0.9950 8.7126  0.5850  8.2493  0.8237  9.1839  0.8309  28.629  1.4387 30.215  1.3749 -1.586742      1.990015  
1 1 1 -6  21  6  o 59.168  1.8157 35.375  2.1290  32.536  2.7908  39.327  3.2928  56.416  2.4734 61.920  2.6589 -5.503700      3.631451  
1 1 1 -6  21  7  o 21.000  0.8605 4.4060  0.3600  3.9339  0.4877  4.9715  0.5336  19.770  1.2333 22.229  1.2003 -2.458668      1.720981  
1 1 1 -6  21  8  o 3.8892  1.1392 -0.0981 0.1749  0.1965  0.2276  -0.5231 0.2734  4.8856  1.7860 2.8928  1.4148 1.992804       2.278470  
1 1 1 -6  21  9  o 12.881  0.8919 1.5211  0.2143  0.9240  0.2652  2.6422  0.3635  9.5622  1.3869 16.199  1.1218 -6.636759      1.783844  
1 1 1 -6  21  10 o 16.388  1.1445 0.0000  0.0000  ?       ?       2.7086  0.3751  ?       ?      16.388  1.1445 ?              ?         
1 1 1 -6  21  11 o 21.017  1.2271 0.0000  0.0000  ?       ?       4.4653  0.5158  ?       ?      21.017  1.2271 ?              ?         
1 1 1 -6  21  12 o 41.238  2.5795 17.903  2.1275  17.903  2.1275  ?       ?       41.238  2.5795 ?       ?      ?              ?         
1 1 1 -6  21  13 o 18.834  0.8830 3.3831  0.3199  4.4339  0.5533  2.8557  0.3920  20.880  1.3250 16.788  1.1675 4.091412       1.765997  
1 1 1 -6  21  15 o 11.387  1.0498 1.3546  0.2221  1.9218  0.3296  0.8825  0.3007  13.713  1.2018 9.0599  1.7217 4.653394       2.099633  
1 1 1 -6  21  16 o 28.311  1.6359 8.8384  0.9084  7.2869  1.3191  10.238  1.2529  25.643  2.5720 30.978  2.0223 -5.335043      3.271845  
1 1 1 -6  21  17 o 8.5927  2.0947 0.1800  0.2590  2.3687  1.0416  0.0358  0.2673  12.965  3.7838 4.2207  1.7986 8.744066       4.189491  
1 1 1 -6  21  18 o 2.5723  1.2973 0.0000  0.0000  ?       ?       -0.9191 0.3081  ?       ?      2.5723  1.2973 ?              ?         
1 1 1 -6  21  20 o 3.6848  1.1866 -0.1569 0.1996  0.0186  0.2755  -0.3506 0.2896  4.1360  1.7954 3.2336  1.5521 0.9023516      2.373261  
1 1 1 -6  21  21 o 9.7747  1.2478 1.0648  0.2324  0.5341  0.3068  1.7782  0.3558  6.6813  2.0778 12.868  1.3824 -6.186852      2.495656  
1 1 1 -6  21  22 o 22.921  1.6753 5.8782  0.7680  5.8782  0.7680  ?       ?       22.921  1.6753 ?       ?      ?              ?         
1 1 1 -6  21  23 o 19.875  1.0255 4.0480  0.3897  5.6501  0.6859  3.2843  0.4736  22.449  1.5276 17.301  1.3686 5.148069       2.050993  
1 1 1 -6  22  1  o 46.875  1.4423 22.069  1.3456  20.521  1.7973  24.043  2.0297  45.032  1.9955 48.718  2.0831 -3.685528      2.884681  
1 1 1 -6  22  2  o 43.991  1.8906 0.0000  0.0000  ?       ?       19.576  1.6634  ?       ?      43.991  1.8906 ?              ?         
1 1 1 -6  22  3  o 50.490  1.5600 25.404  1.5541  22.844  2.0072  29.234  2.4555  47.415  2.1167 53.565  2.2921 -6.150009      3.119948  
1 1 1 -6  22  4  o 27.284  0.9710 7.5038  0.5291  7.0147  0.7449  8.0019  0.7518  26.380  1.4119 28.188  1.3335 -1.807138      1.942078  
1 1 1 -6  22  5  o 16.320  0.8019 2.6791  0.2617  2.7102  0.3720  2.6486  0.3684  16.414  1.1330 16.227  1.1350 0.1876945      1.603768  
1 1 1 -6  22  6  o 24.117  0.8854 5.8664  0.4262  5.7512  0.6189  5.9702  0.5879  23.885  1.2956 24.349  1.2072 -0.4634056     1.770837  
1 1 1 -6  22  7  o 19.436  0.8333 3.7755  0.3224  4.1430  0.4857  3.4860  0.4311  20.272  1.1979 18.600  1.1588 1.671976       1.666691  
1 1 1 -6  22  8  o 41.319  1.8141 0.0000  0.0000  ?       ?       17.441  1.4992  ?       ?      41.319  1.8141 ?              ?         
1 1 1 -6  22  9  o 39.461  2.5669 0.0000  0.0000  ?       ?       16.289  2.0258  ?       ?      39.461  2.5669 ?              ?         
1 1 1 -6  22  10 f 41.302  1.8231 0.0000  0.0000  ?       ?       17.510  1.5059  ?       ?      41.302  1.8231 ?              ?         
1 1 1 -6  22  12 o 23.966  1.2778 0.0000  0.0000  ?       ?       5.8426  0.6125  ?       ?      23.966  1.2778 ?              ?         
1 1 1 -6  22  13 o 9.2672  1.4114 0.8818  0.2616  0.8818  0.2616  ?       ?       9.2672  1.4114 ?       ?      ?              ?         
1 1 1 -6  22  14 o 24.297  1.6236 6.5565  0.7262  5.9396  1.2634  6.8609  0.8875  23.013  2.7450 25.580  1.7347 -2.566954      3.247189  
1 1 1 -6  22  15 o 35.007  1.7506 12.931  1.2257  12.931  1.2257  ?       ?       35.007  1.7506 ?       ?      ?              ?         
1 1 1 -6  22  16 o 15.144  0.8350 2.3387  0.2509  2.7135  0.3844  2.0605  0.3312  16.182  1.1878 14.106  1.1739 2.075250       1.669993  
1 1 1 -6  22  17 f 15.771  1.2219 2.5881  0.3854  2.5881  0.3854  ?       ?       15.771  1.2219 ?       ?      ?              ?         
1 1 1 -6  22  19 o 16.001  1.1972 0.0000  0.0000  ?       ?       2.6937  0.3831  ?       ?      16.001  1.1972 ?              ?         
1 1 1 -6  22  20 o 6.5233  1.2968 0.5182  0.2674  0.9512  0.3022  -1.0440 0.5740  9.1289  1.7184 3.9178  1.9427 5.211112       2.593616  
1 1 1 -6  22  21 o 10.326  1.6291 0.0000  0.0000  ?       ?       1.1831  0.3364  ?       ?      10.326  1.6291 ?              ?         
1 1 1 -6  22  22 o 8.4414  1.6212 1.2249  0.3623  -0.9512 1.1489  1.4652  0.3817  5.5920  2.7669 11.291  1.6904 -5.698917      3.242418  
1 1 1 -6  23  1  o 51.838  1.5956 27.339  1.6496  25.800  2.2326  29.189  2.4481  50.257  2.2212 53.420  2.2914 -3.163078      3.191276  
1 1 1 -6  23  2  o 13.318  0.7402 1.7093  0.1912  1.5034  0.2378  2.0861  0.3216  12.234  0.9719 14.401  1.1167 -2.166877      1.480456  
1 1 1 -6  23  3  o 14.271  1.1361 0.0000  0.0000  ?       ?       2.0492  0.3243  ?       ?      14.271  1.1361 ?              ?         
1 1 1 -6  23  4  o 48.852  2.1091 0.0000  0.0000  ?       ?       24.428  2.0607  ?       ?      48.852  2.1091 ?              ?         
1 1 1 -6  23  5  o 38.183  1.2399 14.693  0.9414  13.209  1.2535  16.612  1.4256  36.003  1.7409 40.364  1.7660 -4.360973      2.479784  
1 1 1 -6  23  6  o 24.958  1.2501 6.1215  0.6119  8.0275  0.9746  4.8811  0.7862  28.055  1.7370 21.861  1.7982 6.193844       2.500116  
1 1 1 -6  23  7  o 25.821  1.2719 0.0000  0.0000  ?       ?       6.7454  0.6568  ?       ?      25.821  1.2719 ?              ?         
1 1 1 -6  23  8  o 56.603  2.4968 0.0000  0.0000  ?       ?       33.629  2.8265  ?       ?      56.603  2.4968 ?              ?         
1 1 1 -6  23  9  o 27.780  1.1066 7.8455  0.5905  8.0461  0.9875  7.7338  0.7367  27.972  1.7651 27.587  1.3352 0.3851280      2.213278  
1 1 1 -6  23  10 o 15.416  1.2275 0.0000  0.0000  ?       ?       2.4126  0.3785  ?       ?      15.416  1.2275 ?              ?         
1 1 1 -6  23  11 o 25.983  1.6920 7.2516  0.7922  7.1893  1.4692  7.2772  0.9407  25.513  2.8793 26.454  1.7780 -0.9416904     3.384015  
1 1 1 -6  23  12 o 5.1230  2.5421 -2.0032 0.9883  -2.0032 0.9883  ?       ?       5.1230  2.5421 ?       ?      ?              ?         
1 1 1 -6  23  13 o 16.159  1.1741 0.0000  0.0000  ?       ?       2.6699  0.3794  ?       ?      16.159  1.1741 ?              ?         
1 1 1 -6  23  14 o 22.865  0.8985 5.4161  0.4091  5.4650  0.6082  5.3757  0.5529  22.923  1.3266 22.808  1.2120 0.1153622      1.796936  
1 1 1 -6  23  15 o 16.697  0.8371 2.8112  0.2752  2.3722  0.3542  3.4800  0.4372  15.108  1.1721 18.285  1.1955 -3.176730      1.674168  
1 1 1 -6  23  16 o 19.900  0.8736 4.1301  0.3473  3.8918  0.4897  4.3712  0.4926  19.300  1.2686 20.500  1.2014 -1.199539      1.747194  
1 1 1 -6  23  17 o 2.8305  1.3949 0.0000  0.0000  ?       ?       -0.5639 0.2847  ?       ?      2.8305  1.3949 ?              ?         
1 1 1 -6  23  18 o 4.5405  1.4689 -0.0755 0.2319  -0.1061 0.2566  0.0610  0.5419  3.5756  1.6275 5.5054  2.4458 -1.929831      2.937771  
1 1 1 -6  23  19 o 7.2505  1.8937 0.6276  0.2776  0.6276  0.2776  ?       ?       7.2505  1.8937 ?       ?      ?              ?         
1 1 1 -6  23  21 o 19.421  1.0493 3.3313  0.3595  6.5742  0.7606  2.3986  0.4079  24.088  1.5788 14.753  1.3825 9.334583       2.098546  
1 1 1 -6  24  1  o 12.684  1.1838 0.0000  0.0000  ?       ?       1.6223  0.3003  ?       ?      12.684  1.1838 ?              ?         
1 1 1 -6  24  2  o 25.457  1.1731 6.1446  0.5589  5.4111  0.6654  7.9033  1.0303  23.107  1.4397 27.806  1.8526 -4.698418      2.346248  
1 1 1 -6  24  3  o 28.235  1.2863 8.0366  0.7139  7.5854  0.9173  8.7294  1.1368  27.288  1.6808 29.182  1.9477 -1.894077      2.572655  
1 1 1 -6  24  4  o 52.072  2.2696 0.0000  0.0000  ?       ?       28.083  2.3636  ?       ?      52.072  2.2696 ?              ?         
1 1 1 -6  24  5  o 41.483  1.3244 17.674  1.0963  17.893  1.6093  17.485  1.4976  41.686  1.9302 41.279  1.8139 0.4075394      2.648785  
1 1 1 -6  24  6  o 13.137  0.8070 1.6330  0.2051  1.2879  0.2548  2.2685  0.3458  11.291  1.1284 14.982  1.1539 -3.691130      1.613963  
1 1 1 -6  24  7  o 50.709  2.2439 0.0000  0.0000  ?       ?       26.940  2.2757  ?       ?      50.709  2.2439 ?              ?         
1 1 1 -6  24  8  o 32.662  1.8205 10.795  1.1524  7.9154  1.4651  15.466  1.8661  27.143  2.6989 38.180  2.4438 -11.03706      3.640902  
1 1 1 -6  24  9  o 25.385  1.6501 7.1442  0.7845  5.9581  1.2900  7.8403  0.9883  23.320  2.7660 27.450  1.8002 -4.130285      3.300179  
1 1 1 -6  24  10 o 42.527  1.9149 0.0000  0.0000  ?       ?       19.087  1.6287  ?       ?      42.527  1.9149 ?              ?         
1 1 1 -6  24  11 o 4.2696  2.0805 0.0000  0.0000  ?       ?       -0.9181 0.5736  ?       ?      4.2696  2.0805 ?              ?         
1 1 1 -6  24  12 f 24.017  1.2860 5.9535  0.6177  5.9535  0.6177  ?       ?       24.017  1.2860 ?       ?      ?              ?         
1 1 1 -6  24  14 o 11.457  1.3497 0.0000  0.0000  ?       ?       1.3788  0.3093  ?       ?      11.457  1.3497 ?              ?         
1 1 1 -6  24  16 o 10.189  1.3605 0.4616  0.2353  0.0977  0.2519  2.9593  0.6599  4.3081  1.7857 16.071  2.0530 -11.76262      2.720943  
1 1 1 -6  24  19 o 12.425  1.8265 0.0000  0.0000  ?       ?       1.8177  0.4539  ?       ?      12.425  1.8265 ?              ?         
1 1 1 -6  25  1  o 4.1596  1.5769 0.1272  0.1806  0.1272  0.1806  ?       ?       4.1596  1.5769 ?       ?      ?              ?         
1 1 1 -6  25  2  o 25.190  1.2152 0.0000  0.0000  ?       ?       6.4205  0.6122  ?       ?      25.190  1.2152 ?              ?         
1 1 1 -6  25  3  o 46.105  2.0100 0.0000  0.0000  ?       ?       21.943  1.8534  ?       ?      46.105  2.0100 ?              ?         
1 1 1 -6  25  4  o 25.806  0.9381 6.7586  0.4804  6.8355  0.7281  6.6994  0.6392  25.911  1.4050 25.702  1.2435 0.2096882      1.876300  
1 1 1 -6  25  5  o 15.784  1.9822 3.7544  0.5882  0.4746  1.0399  5.2974  0.7133  8.8251  3.6411 22.744  1.5681 -13.91878      3.964443  
1 1 1 -6  25  6  o 43.978  1.9719 0.0000  0.0000  ?       ?       20.176  1.7344  ?       ?      43.978  1.9719 ?              ?         
1 1 1 -6  25  7  o 14.539  0.8017 2.0747  0.2290  1.7218  0.2935  2.6244  0.3662  13.014  1.1277 16.064  1.1399 -3.050272      1.603437  
1 1 1 -6  25  8  o 22.822  1.5932 5.3714  0.5068  5.9605  1.3530  5.2752  0.5466  22.927  2.9506 22.716  1.2031 0.2110310      3.186424  
1 1 1 -6  25  9  o 24.850  1.2429 0.0000  0.0000  ?       ?       6.3295  0.6177  ?       ?      24.850  1.2429 ?              ?         
1 1 1 -6  25  11 f 18.317  0.9932 3.2520  0.3348  2.8740  0.3932  4.2485  0.6383  16.661  1.1799 19.974  1.5979 -3.313444      1.986316  
1 1 1 -6  25  12 o 11.797  1.0670 1.5257  0.2281  2.2049  0.3315  0.9155  0.3143  14.574  1.1374 9.0208  1.8056 5.553133       2.133991  
1 1 1 -6  25  13 o 12.509  1.4281 1.8642  0.2874  1.9669  0.3325  1.5603  0.5716  13.737  1.2102 11.281  2.5872 2.455330       2.856219  
1 1 1 -6  25  14 o 18.907  0.8856 3.7433  0.3332  3.9526  0.5016  3.5781  0.4458  19.344  1.2966 18.471  1.2067 0.8731194      1.771260  
1 1 1 -6  25  15 o 10.588  1.1248 1.2497  0.2171  1.8836  0.3208  0.7142  0.2948  13.372  1.1994 7.8038  1.9032 5.568244       2.249619  
1 1 1 -6  25  16 o 4.1390  1.8085 0.0000  0.0000  ?       ?       0.0150  0.2832  ?       ?      4.1390  1.8085 ?              ?         
1 1 1 -6  25  17 o 11.122  2.1418 1.4575  0.3875  2.4389  0.9835  1.2771  0.4215  11.988  3.7184 10.256  2.1266 1.732053       4.283540  
1 1 1 -6  25  18 o 5.8491  2.1131 0.0000  0.0000  ?       ?       0.4125  0.3178  ?       ?      5.8491  2.1131 ?              ?         
1 1 1 -6  26  1  f 18.723  1.7474 4.0058  0.5214  3.2546  1.0383  4.2590  0.6029  17.024  3.1679 20.422  1.4761 -3.398245      3.494880  
1 1 1 -6  26  2  o 22.238  1.5631 0.0000  0.0000  ?       ?       5.0666  0.6952  ?       ?      22.238  1.5631 ?              ?         
1 1 1 -6  26  3  o 10.301  1.1187 1.0762  0.2305  1.0762  0.2305  ?       ?       10.301  1.1187 ?       ?      ?              ?         
1 1 1 -6  26  4  o 10.958  1.0833 1.2187  0.2374  1.2187  0.2374  ?       ?       10.958  1.0833 ?       ?      ?              ?         
1 1 1 -6  26  5  o 39.720  1.7853 0.0000  0.0000  ?       ?       16.508  1.4183  ?       ?      39.720  1.7853 ?              ?         
1 1 1 -6  26  6  o 24.607  1.2249 0.0000  0.0000  ?       ?       6.2010  0.6029  ?       ?      24.607  1.2249 ?              ?         
1 1 1 -6  26  7  o 9.0756  1.7026 0.0000  0.0000  ?       ?       0.8869  0.2977  ?       ?      9.0756  1.7026 ?              ?         
1 1 1 -6  26  8  o 19.164  1.1584 0.0000  0.0000  ?       ?       3.7697  0.4440  ?       ?      19.164  1.1584 ?              ?         
1 1 1 -6  26  9  o 15.098  0.8166 2.3584  0.2447  2.7407  0.3520  2.0008  0.3404  16.315  1.0786 13.881  1.2263 2.433562       1.633163  
1 1 1 -6  26  10 o 6.0281  2.1139 0.0000  0.0000  ?       ?       0.3923  0.3159  ?       ?      6.0281  2.1139 ?              ?         
1 1 1 -6  26  11 o 10.854  1.3546 1.1180  0.2390  0.9746  0.2662  1.7144  0.5430  9.6206  1.3837 12.087  2.3292 -2.466668      2.709163  
1 1 1 -6  26  12 o 4.9142  1.9685 0.0000  0.0000  ?       ?       0.1847  0.2935  ?       ?      4.9142  1.9685 ?              ?         
1 1 1 -6  26  13 o 11.916  1.1863 1.4913  0.2827  1.4913  0.2827  ?       ?       11.916  1.1863 ?       ?      ?              ?         
1 1 1 -6  26  14 o 4.5668  1.2920 0.1424  0.1876  0.2633  0.2460  -0.0256 0.2900  5.0776  1.8566 4.0559  1.7971 1.021740       2.583933  
1 1 1 -6  26  15 o 8.0490  2.1376 0.2780  0.3365  2.5406  1.0117  -0.0035 0.3568  11.674  3.7920 4.4244  1.9743 7.249382       4.275186  
1 1 1 -6  26  16 o 3.6735  1.6299 -0.0196 0.2397  -0.0196 0.2397  ?       ?       3.6735  1.6299 ?       ?      ?              ?         
1 1 1 -6  27  1  o 25.556  1.2141 0.0000  0.0000  ?       ?       6.6655  0.6205  ?       ?      25.556  1.2141 ?              ?         
1 1 1 -6  27  2  o 11.614  1.2421 0.0000  0.0000  ?       ?       1.3805  0.2885  ?       ?      11.614  1.2421 ?              ?         
1 1 1 -6  27  3  o 12.809  1.0010 1.6672  0.2564  1.6672  0.2564  ?       ?       12.809  1.0010 ?       ?      ?              ?         
1 1 1 -6  27  4  o 24.728  1.2171 0.0000  0.0000  ?       ?       6.2617  0.6020  ?       ?      24.728  1.2171 ?              ?         
1 1 1 -6  27  5  o 15.684  1.1129 0.0000  0.0000  ?       ?       2.5144  0.3491  ?       ?      15.684  1.1129 ?              ?         
1 1 1 -6  27  7  o 17.008  1.0610 3.1176  0.3503  3.3498  0.4565  2.7850  0.5463  17.925  1.2733 16.091  1.6975 1.834127       2.121999  
1 1 1 -6  27  8  o 7.6827  1.4175 0.7462  0.2143  0.8415  0.2427  0.4090  0.4566  8.9376  1.3576 6.4278  2.4888 2.509733       2.834992  
1 1 1 -6  27  9  o 3.0559  1.4157 -0.1504 0.2059  -0.1504 0.2059  ?       ?       3.0559  1.4157 ?       ?      ?              ?         
1 1 1 -6  27  10 o 7.1384  1.4722 0.6533  0.2156  0.7311  0.2398  0.3256  0.4922  8.1312  1.5307 6.1455  2.5151 1.985673       2.944306  
1 1 1 -6  27  12 o 5.5480  1.8494 -0.1118 0.3480  0.2087  0.9859  -0.1574 0.3719  6.9031  3.1574 4.1928  1.9268 2.710284       3.698884  
1 1 1 -6  27  13 o 2.5935  1.2767 -0.4226 0.2298  -0.4226 0.2298  ?       ?       2.5935  1.2767 ?       ?      ?              ?         
1 1 1 -6  27  15 f 16.308  1.2246 2.8666  0.3994  2.8666  0.3994  ?       ?       16.308  1.2246 ?       ?      ?              ?         
1 1 1 -6  28  1  o 9.0929  1.1537 0.8457  0.2098  0.8457  0.2098  ?       ?       9.0929  1.1537 ?       ?      ?              ?         
1 1 1 -6  28  2  o 13.524  0.7319 1.7661  0.1917  1.4785  0.2376  2.3030  0.3246  12.045  0.9862 15.003  1.0818 -2.958783      1.463843  
1 1 1 -6  28  3  o 17.004  0.8159 2.9734  0.2770  3.1926  0.4061  2.7829  0.3787  17.587  1.1546 16.421  1.1531 1.166735       1.631769  
1 1 1 -6  28  4  o 3.2644  1.0690 -0.1404 0.1582  0.0072  0.1717  -0.9673 0.4065  3.3480  1.4345 3.1807  1.5854 0.1672492      2.138046  
1 1 1 -6  28  5  o 9.6715  1.1627 0.9727  0.2249  0.9727  0.2249  ?       ?       9.6715  1.1627 ?       ?      ?              ?         
1 1 1 -6  28  6  o 14.083  0.8179 2.0536  0.2302  2.1665  0.3285  1.9448  0.3226  14.472  1.1351 13.694  1.1779 0.7780170      1.635782  
1 1 1 -6  28  7  o 13.506  1.0809 1.8897  0.2920  1.8897  0.2920  ?       ?       13.506  1.0809 ?       ?      ?              ?         
1 1 1 -6  28  8  o 12.493  1.3661 0.0000  0.0000  ?       ?       1.6584  0.3413  ?       ?      12.493  1.3661 ?              ?         
1 1 1 -6  28  9  o 17.244  1.9258 2.9001  0.4662  5.3183  1.2933  2.5390  0.4998  19.267  3.4840 15.220  1.6419 4.046818       3.851506  
1 1 1 -6  28  10 o 14.401  1.6414 0.0000  0.0000  ?       ?       2.2864  0.4728  ?       ?      14.401  1.6414 ?              ?         
1 1 1 -6  28  11 o 6.1311  1.8294 0.4409  0.2412  0.4409  0.2412  ?       ?       6.1311  1.8294 ?       ?      ?              ?         
1 1 1 -6  28  12 o 21.547  1.3702 5.0074  0.5904  5.0074  0.5904  ?       ?       21.547  1.3702 ?       ?      ?              ?         
1 1 1 -6  28  13 o 7.3917  2.0158 0.0000  0.0000  ?       ?       0.6891  0.3062  ?       ?      7.3917  2.0158 ?              ?         
1 1 1 -6  29  1  o 8.5948  1.0737 0.8356  0.1730  1.0000  0.2290  0.6168  0.2641  9.8097  1.1673 7.3798  1.8026 2.429940       2.147486  
1 1 1 -6  29  2  o 4.7042  1.1075 0.2006  0.1515  0.3968  0.1858  -0.1877 0.2615  5.9862  1.5429 3.4222  1.5892 2.563977       2.214954  
1 1 1 -6  29  3  o 10.002  1.1153 1.0338  0.2231  1.0338  0.2231  ?       ?       10.002  1.1153 ?       ?      ?              ?         
1 1 1 -6  29  4  o 15.763  1.1299 2.5813  0.3562  2.5813  0.3562  ?       ?       15.763  1.1299 ?       ?      ?              ?         
1 1 1 -6  29  5  o 4.6810  1.6127 -0.4320 0.3746  -2.2154 1.1247  -0.2094 0.3973  5.1035  2.5535 4.2586  1.9704 0.8449593      3.225316  
1 1 1 -6  29  6  o 12.005  2.0399 2.0448  0.4102  1.6136  1.0141  2.1291  0.4485  10.017  3.7519 13.993  1.6026 -3.976149      4.079850  
1 1 1 -6  29  7  o 4.2306  1.8090 0.0000  0.0000  ?       ?       0.0536  0.2721  ?       ?      4.2306  1.8090 ?              ?         
1 1 1 -6  29  8  o 6.8228  1.2761 0.5230  0.1721  0.4614  0.2158  0.6306  0.2851  6.3425  1.6760 7.3031  1.9248 -0.9606137     2.552234  
1 1 1 -6  29  10 o 3.7227  1.1900 -0.0749 0.1877  -0.0784 0.2507  -0.0706 0.2832  3.5969  1.6278 3.8484  1.7364 -0.2514632     2.380080  
1 1 1 -6  29  11 o 5.7393  2.0405 0.0000  0.0000  ?       ?       0.3975  0.2953  ?       ?      5.7393  2.0405 ?              ?         
1 1 1 -6  29  12 o 5.3414  1.4975 -0.0009 0.2268  -0.2444 0.2585  0.8149  0.4731  3.1506  1.5007 7.5322  2.5920 -4.381669      2.995063  
1 1 1 -6  30  1  o 6.9135  2.1253 0.3420  0.4174  0.5867  1.1045  0.3013  0.4508  7.8796  3.4972 5.9474  2.4160 1.932189       4.250605  
1 1 1 -6  30  2  o 4.8261  1.6854 -0.5622 0.3949  -0.9633 1.0303  -0.4932 0.4275  5.7571  2.8021 3.8951  1.8735 1.862021       3.370712  
1 1 1 -6  30  3  o 7.1220  1.9003 0.0000  0.0000  ?       ?       0.5907  0.2758  ?       ?      7.1220  1.9003 ?              ?         
1 1 1 -6  30  4  f 14.468  1.1396 2.1936  0.3297  2.1936  0.3297  ?       ?       14.468  1.1396 ?       ?      ?              ?         
1 1 1 -6  30  5  o 17.191  0.8041 3.0989  0.2761  2.8965  0.3858  3.3115  0.3954  16.597  1.1622 17.784  1.1116 -1.186281      1.608193  
1 1 1 -6  30  7  o 11.072  1.1911 1.3094  0.2637  1.3094  0.2637  ?       ?       11.072  1.1911 ?       ?      ?              ?         
1 1 1 -6  30  8  o 14.324  1.2487 0.0000  0.0000  ?       ?       2.1904  0.3577  ?       ?      14.324  1.2487 ?              ?         
1 1 1 -6  30  9  o 6.9195  1.2907 0.6956  0.2192  0.8988  0.2477  -0.0379 0.4706  9.0442  1.3693 4.7949  2.1883 4.249372       2.581367  
1 1 1 -6  30  10 o 17.399  1.1399 2.7421  0.3345  2.2049  0.3714  5.0456  0.7692  14.203  1.3076 20.594  1.8675 -6.390920      2.279750  
1 1 1 -6  31  1  o 11.324  1.1198 1.3433  0.2536  1.3433  0.2536  ?       ?       11.324  1.1198 ?       ?      ?              ?         
1 1 1 -6  31  2  o 6.2514  1.0444 0.4116  0.1703  0.8461  0.2340  -0.0774 0.2482  8.9065  1.3136 3.5963  1.6240 5.310236       2.088755  
1 1 1 -6  31  3  o 12.353  1.0934 1.6019  0.2701  1.6019  0.2701  ?       ?       12.353  1.0934 ?       ?      ?              ?         
1 1 1 -6  31  4  o 16.073  1.1375 0.0000  0.0000  ?       ?       2.7442  0.3657  ?       ?      16.073  1.1375 ?              ?         
1 1 1 -6  31  5  o 12.050  1.1068 1.6042  0.2402  1.6144  0.2858  1.5797  0.4431  12.369  1.1552 11.732  1.8883 0.6364250      2.213644  
1 1 1 -6  31  6  o 4.8826  1.3228 0.2424  0.1959  0.3711  0.2229  -0.1934 0.4103  5.5796  1.7768 4.1855  1.9601 1.394149       2.645577  
1 1 1 -6  31  7  o 9.8872  1.4166 1.2684  0.2506  1.3844  0.3009  1.0053  0.4530  11.253  1.3367 8.5210  2.4981 2.732337       2.833250  
1 1 1 -6  32  1  o 3.9047  1.2337 0.0006  0.1697  0.0375  0.1898  -0.1461 0.3784  3.5822  1.5207 4.2273  1.9429 -0.6451235     2.467314  
1 1 1 -6  32  2  o 7.9848  1.1942 0.3790  0.1726  0.1305  0.1889  1.6394  0.4254  4.0300  1.5908 11.940  1.7815 -7.909568      2.388404  
1 1 1 -6  32  3  o 4.1696  1.2755 0.0716  0.1876  0.1290  0.2195  -0.0841 0.3615  4.1503  1.6860 4.1889  1.9143 -0.3862286E-01 2.550903  
1 1 1 -6  32  4  o 11.613  1.3055 1.7583  0.2611  2.1945  0.3324  1.0553  0.4220  14.318  1.1607 8.9081  2.3389 5.410205       2.611090  
1 1 1 -6  33  1  o 9.5891  1.9645 0.0000  0.0000  ?       ?       1.1343  0.3638  ?       ?      9.5891  1.9645 ?              ?         
1 1 1 -5  -30 3  o 12.376  0.8557 1.6459  0.2091  1.3296  0.2877  2.0000  0.3044  11.048  1.3021 13.704  1.1107 -2.656060      1.711441  
1 1 1 -5  -30 4  o 3.4168  1.5592 -0.0929 0.2388  -0.0929 0.2388  ?       ?       3.4168  1.5592 ?       ?      ?              ?         
1 1 1 -5  -30 5  o 3.4795  1.0730 0.0110  0.1402  -0.0683 0.2279  0.0593  0.1778  3.4067  1.5461 3.5524  1.4881 -0.1456761     2.145905  
1 1 1 -5  -30 6  o 5.6879  1.2188 0.3684  0.1466  0.4681  0.2427  0.3112  0.1839  6.2001  1.8318 5.1757  1.6082 1.024370       2.437644  
1 1 1 -5  -30 7  o 7.0425  1.0928 0.6179  0.1621  0.2493  0.2452  0.9044  0.2161  4.8931  1.8424 9.1918  1.1757 -4.298666      2.185599  
1 1 1 -5  -30 8  o 9.6835  1.0519 1.0673  0.1858  0.6115  0.2556  1.5781  0.2706  7.1600  1.7883 12.207  1.1084 -5.046995      2.103889  
1 1 1 -5  -30 9  o 2.9943  1.0057 -0.2209 0.1593  -0.2277 0.2549  -0.2166 0.2040  3.1919  1.5066 2.7967  1.3327 0.3952160      2.011411  
1 1 1 -5  -30 10 o 4.1665  1.2202 0.0969  0.1659  0.1646  0.2504  0.0439  0.2215  4.5194  1.8150 3.8135  1.6314 0.7058737      2.440425  
1 1 1 -5  -30 11 o 5.1792  1.2297 0.2181  0.1853  -0.1338 0.2621  0.5698  0.2620  3.4859  1.6082 6.8725  1.8608 -3.386652      2.459428  
1 1 1 -5  -30 12 o 11.976  0.9394 1.5682  0.2222  1.5111  0.3372  1.6120  0.2954  11.697  1.4413 12.256  1.2053 -0.5596113     1.878811  
1 1 1 -5  -30 13 o 4.0834  1.2578 0.0305  0.1861  0.1270  0.3094  -0.0243 0.2330  4.5720  1.9412 3.5948  1.6000 0.9772155      2.515615  
1 1 1 -5  -30 14 f 3.1826  1.0847 -0.3403 0.1957  -0.1806 0.3100  -0.4460 0.2523  3.6548  1.7099 2.7104  1.3351 0.9444115      2.169416  
1 1 1 -5  -30 15 o 4.4119  1.3038 -0.0346 0.2128  0.3821  0.3267  -0.3418 0.2805  5.7105  2.1313 3.1134  1.5024 2.597067       2.607622  
1 1 1 -5  -30 16 o 4.3135  1.2922 -0.0464 0.2267  -0.5113 0.3401  0.3256  0.3042  3.2252  1.5776 5.4018  2.0470 -2.176626      2.584338  
1 1 1 -5  -30 17 o 7.1062  1.2965 0.4495  0.2547  1.3417  0.3875  -0.2292 0.3380  10.500  1.9163 3.7121  1.7470 6.788333       2.593073  
1 1 1 -5  -29 1  o 3.2043  1.6124 -1.1860 0.4658  -1.1860 0.4658  ?       ?       3.2043  1.6124 ?       ?      ?              ?         
1 1 1 -5  -29 2  o 9.7713  1.1730 1.0093  0.2292  1.0093  0.2292  ?       ?       9.7713  1.1730 ?       ?      ?              ?         
1 1 1 -5  -29 3  o 6.3085  1.0655 0.4356  0.1318  0.5942  0.2100  0.3324  0.1694  7.2276  1.5025 5.3894  1.5111 1.838150       2.130942  
1 1 1 -5  -29 4  o 4.4372  1.1205 0.1818  0.1284  0.3053  0.1980  0.0922  0.1686  5.1823  1.6769 3.6921  1.4866 1.490162       2.240967  
1 1 1 -5  -29 5  o 14.632  0.9408 2.2210  0.2753  2.2210  0.2753  ?       ?       14.632  0.9408 ?       ?      ?              ?         
1 1 1 -5  -29 6  o 10.493  1.0407 0.0000  0.0000  ?       ?       1.1488  0.2184  ?       ?      10.493  1.0407 ?              ?         
1 1 1 -5  -29 7  o 15.350  0.7071 2.4132  0.2139  2.2539  0.2762  2.6519  0.3381  14.763  0.9355 15.938  1.0605 -1.175315      1.414162  
1 1 1 -5  -29 8  o 3.4860  1.4735 0.0000  0.0000  ?       ?       0.0360  0.1770  ?       ?      3.4860  1.4735 ?              ?         
1 1 1 -5  -29 9  o 10.286  1.1041 0.0000  0.0000  ?       ?       1.1079  0.2271  ?       ?      10.286  1.1041 ?              ?         
1 1 1 -5  -29 12 o 5.4379  1.2247 0.3336  0.1506  0.3626  0.2089  0.3023  0.2173  5.6400  1.7064 5.2358  1.7572 0.4042163      2.449415  
1 1 1 -5  -29 13 o 2.6259  1.2753 -0.3257 0.2114  -0.3257 0.2114  ?       ?       2.6259  1.2753 ?       ?      ?              ?         
1 1 1 -5  -29 14 o 5.8885  1.2473 0.4076  0.1628  0.4984  0.2212  0.3002  0.2406  6.5476  1.6806 5.2294  1.8435 1.318242       2.494620  
1 1 1 -5  -29 18 o 3.4694  1.7458 0.0000  0.0000  ?       ?       -1.3086 0.5459  ?       ?      3.4694  1.7458 ?              ?         
1 1 1 -5  -29 19 o 4.0152  1.3232 -0.1654 0.2561  -0.1843 0.3973  -0.1519 0.3351  4.1471  1.9385 3.8833  1.8016 0.2637782      2.646475  
1 1 1 -5  -29 20 o 8.9715  1.4138 0.9808  0.2976  0.2362  0.4050  1.8548  0.4388  5.2942  2.2330 12.649  1.7346 -7.354527      2.827596  
1 1 1 -5  -28 1  o 4.1221  1.6424 0.1241  0.2031  0.1241  0.2031  ?       ?       4.1221  1.6424 ?       ?      ?              ?         
1 1 1 -5  -28 2  o 9.1240  1.2084 0.8786  0.2205  0.8786  0.2205  ?       ?       9.1240  1.2084 ?       ?      ?              ?         
1 1 1 -5  -28 3  o 6.3419  1.3294 0.0000  0.0000  ?       ?       0.4424  0.1632  ?       ?      6.3419  1.3294 ?              ?         
1 1 1 -5  -28 4  o 3.2523  1.4566 -0.0577 0.1958  -0.0577 0.1958  ?       ?       3.2523  1.4566 ?       ?      ?              ?         
1 1 1 -5  -28 5  o 4.9397  1.6163 0.2631  0.1838  0.2631  0.1838  ?       ?       4.9397  1.6163 ?       ?      ?              ?         
1 1 1 -5  -28 6  o 4.8623  1.0991 0.2522  0.1191  0.2778  0.1858  0.2344  0.1552  5.0550  1.6234 4.6697  1.4821 0.3853493      2.198210  
1 1 1 -5  -28 7  o 6.1291  0.9681 0.4309  0.1299  0.1272  0.1907  0.6935  0.1773  4.0905  1.6032 8.1677  1.0856 -4.077210      1.936203  
1 1 1 -5  -28 8  o 2.0478  1.0314 -0.5728 0.1923  -0.5728 0.1923  ?       ?       2.0478  1.0314 ?       ?      ?              ?         
1 1 1 -5  -28 9  o 4.8256  1.1124 0.2419  0.1294  0.1331  0.1858  0.3443  0.1802  4.0957  1.5873 5.5554  1.5589 -1.459706      2.224773  
1 1 1 -5  -28 10 o 17.301  0.7263 2.9848  0.2446  2.6341  0.3061  3.6038  0.4067  15.986  0.9575 18.615  1.0925 -2.628995      1.452656  
1 1 1 -5  -28 11 o 3.9634  1.5938 0.1008  0.1935  0.1008  0.1935  ?       ?       3.9634  1.5938 ?       ?      ?              ?         
1 1 1 -5  -28 12 o 9.7699  1.0857 0.9926  0.2122  0.9926  0.2122  ?       ?       9.7699  1.0857 ?       ?      ?              ?         
1 1 1 -5  -28 13 o 3.9143  1.1035 0.0709  0.1409  -0.0898 0.2080  0.2072  0.1915  3.2483  1.4750 4.5803  1.6418 -1.332035      2.207043  
1 1 1 -5  -28 14 o 5.2708  0.8793 -0.0111 0.1540  -0.5887 0.2037  0.7579  0.2351  2.1244  1.0690 8.4172  1.3964 -6.292835      1.758575  
1 1 1 -5  -28 15 o 10.233  1.1248 1.0962  0.2302  1.0962  0.2302  ?       ?       10.233  1.1248 ?       ?      ?              ?         
1 1 1 -5  -28 16 o 8.2754  1.3711 0.7335  0.2269  0.7335  0.2269  ?       ?       8.2754  1.3711 ?       ?      ?              ?         
1 1 1 -5  -28 17 o 4.2212  1.7823 0.0000  0.0000  ?       ?       0.0743  0.2585  ?       ?      4.2212  1.7823 ?              ?         
1 1 1 -5  -28 18 o 9.0082  2.7484 0.0000  0.0000  ?       ?       1.1085  0.5403  ?       ?      9.0082  2.7484 ?              ?         
1 1 1 -5  -28 19 o 4.3104  1.2163 -0.0182 0.1757  -0.2654 0.2222  0.3950  0.2872  2.8346  1.3603 5.7863  2.0167 -2.951702      2.432599  
1 1 1 -5  -28 20 f 12.327  1.3970 0.0000  0.0000  ?       ?       1.6432  0.3444  ?       ?      12.327  1.3970 ?              ?         
1 1 1 -5  -28 21 o 7.2271  2.0949 0.0000  0.0000  ?       ?       0.6641  0.3203  ?       ?      7.2271  2.0949 ?              ?         
1 1 1 -5  -28 22 o 5.2122  1.8371 0.3099  0.2389  0.3099  0.2389  ?       ?       5.2122  1.8371 ?       ?      ?              ?         
1 1 1 -5  -27 1  o 13.241  0.7202 1.7343  0.1864  1.4316  0.2354  2.2426  0.3050  11.769  1.0000 14.713  1.0366 -2.943421      1.440342  
1 1 1 -5  -27 2  o 8.6507  1.1330 0.7801  0.1960  0.7801  0.1960  ?       ?       8.6507  1.1330 ?       ?      ?              ?         
1 1 1 -5  -27 3  f 5.6798  2.6662 0.0000  0.0000  ?       ?       -0.3776 0.7754  ?       ?      5.6798  2.6662 ?              ?         
1 1 1 -5  -27 4  o 5.0109  1.4147 0.0000  0.0000  ?       ?       0.2732  0.1480  ?       ?      5.0109  1.4147 ?              ?         
1 1 1 -5  -27 5  o 7.7859  0.9947 0.0000  0.0000  ?       ?       0.6223  0.1549  ?       ?      7.7859  0.9947 ?              ?         
1 1 1 -5  -27 8  o 6.0924  1.0167 0.4026  0.1220  0.4748  0.1816  0.3433  0.1646  6.5927  1.4181 5.5920  1.4574 1.000704       2.033445  
1 1 1 -5  -27 9  o 9.3039  0.7485 0.8919  0.1391  0.8364  0.1937  0.9511  0.1999  9.0002  1.0762 9.6076  1.0405 -0.6073799     1.496985  
1 1 1 -5  -27 11 f 10.566  0.9684 1.1449  0.2046  1.1449  0.2046  ?       ?       10.566  0.9684 ?       ?      ?              ?         
1 1 1 -5  -27 12 f 9.3055  0.9092 0.9330  0.1563  1.2809  0.2246  0.6060  0.2177  11.168  1.0055 7.4432  1.5152 3.724497       1.818487  
1 1 1 -5  -27 14 o 3.6303  1.0935 0.0096  0.1429  0.0908  0.1996  -0.0758 0.2047  3.9725  1.6100 3.2881  1.4803 0.6843901      2.187082  
1 1 1 -5  -27 15 o 11.179  1.1767 0.0000  0.0000  ?       ?       1.3047  0.2631  ?       ?      11.179  1.1767 ?              ?         
1 1 1 -5  -27 16 o 9.1846  0.9638 0.8839  0.1697  0.6811  0.2235  1.1597  0.2607  7.8674  1.4751 10.502  1.2410 -2.634380      1.927680  
1 1 1 -5  -27 17 o 6.9152  1.6111 0.5377  0.2189  0.5377  0.2189  ?       ?       6.9152  1.6111 ?       ?      ?              ?         
1 1 1 -5  -27 18 f 4.9400  1.4268 0.1854  0.2110  0.2704  0.2337  -0.1897 0.4909  5.1063  1.8153 4.7738  2.2017 0.3324890      2.853608  
1 1 1 -5  -27 19 o 9.9042  1.4791 1.2496  0.2699  1.4095  0.3272  0.9092  0.4774  11.443  1.4295 8.3653  2.5898 3.077768       2.958101  
1 1 1 -5  -27 20 o 8.5930  1.6076 0.8623  0.2583  0.7909  0.3027  1.0537  0.4955  8.2213  1.8809 8.9647  2.6078 -0.7434177     3.215297  
1 1 1 -5  -27 21 o 2.5727  1.2916 -0.7724 0.2904  -0.7724 0.2904  ?       ?       2.5727  1.2916 ?       ?      ?              ?         
1 1 1 -5  -27 22 o 3.8421  1.6647 0.0262  0.2360  0.0262  0.2360  ?       ?       3.8421  1.6647 ?       ?      ?              ?         
1 1 1 -5  -26 1  o 16.290  0.8140 2.7551  0.2648  2.7713  0.3858  2.7406  0.3641  16.319  1.1820 16.262  1.1195 0.5782318E-01  1.628053  
1 1 1 -5  -26 2  o 12.607  0.8120 1.3739  0.1860  0.8633  0.2193  2.6826  0.3510  9.1054  1.2041 16.109  1.0896 -7.003518      1.623922  
1 1 1 -5  -26 3  o 5.0760  0.9345 0.1557  0.1167  0.5966  0.2013  -0.0674 0.1432  7.4286  1.4060 2.7234  1.2315 4.705103       1.869048  
1 1 1 -5  -26 4  o 17.020  1.1929 3.0012  0.4061  3.0012  0.4061  ?       ?       17.020  1.1929 ?       ?      ?              ?         
1 1 1 -5  -26 5  o 6.0936  1.4339 0.4044  0.1720  0.4044  0.1720  ?       ?       6.0936  1.4339 ?       ?      ?              ?         
1 1 1 -5  -26 6  o 6.7935  0.9077 0.5228  0.1164  0.3140  0.1757  0.6864  0.1555  5.3855  1.5482 8.2015  0.9480 -2.816039      1.815394  
1 1 1 -5  -26 7  o 23.645  0.8427 5.7732  0.3977  6.1029  0.5570  5.4304  0.5679  24.363  1.1431 22.926  1.2386 1.436180       1.685448  
1 1 1 -5  -26 8  o 10.046  0.9689 1.0292  0.1947  1.0292  0.1947  ?       ?       10.046  0.9689 ?       ?      ?              ?         
1 1 1 -5  -26 9  o 7.6815  0.8517 0.6222  0.1241  0.4473  0.1721  0.8119  0.1792  6.4461  1.3753 8.9168  1.0049 -2.470653      1.703318  
1 1 1 -5  -26 10 o 12.217  0.8841 1.5176  0.2160  1.5176  0.2160  ?       ?       12.217  0.8841 ?       ?      ?              ?         
1 1 1 -5  -26 12 o 11.068  0.8652 1.1671  0.1826  1.6442  0.3237  0.9443  0.2212  12.573  1.2872 9.5636  1.1565 3.009317       1.730434  
1 1 1 -5  -26 13 o 3.3367  1.0111 -0.1365 0.1501  -0.6487 0.2530  0.1414  0.1864  2.4814  1.2388 4.1920  1.5983 -1.710614      2.022159  
1 1 1 -5  -26 14 o 3.1489  1.5030 -0.3058 0.2622  -0.3058 0.2622  ?       ?       3.1489  1.5030 ?       ?      ?              ?         
1 1 1 -5  -26 15 o 8.9206  1.1763 0.9072  0.2000  0.5594  0.2877  1.2328  0.2783  6.9873  1.9726 10.854  1.2822 -3.866753      2.352665  
1 1 1 -5  -26 16 o 3.2586  1.0939 -0.2834 0.1913  -0.3328 0.2950  -0.2475 0.2512  3.3357  1.5927 3.1816  1.4999 0.1541011      2.187767  
1 1 1 -5  -26 17 o 9.4126  1.1847 0.9192  0.2230  0.9192  0.2230  ?       ?       9.4126  1.1847 ?       ?      ?              ?         
1 1 1 -5  -26 18 o 5.6485  2.3901 0.0000  0.0000  ?       ?       0.1710  0.4664  ?       ?      5.6485  2.3901 ?              ?         
1 1 1 -5  -26 19 o 4.0366  1.6541 0.0894  0.2131  0.0894  0.2131  ?       ?       4.0366  1.6541 ?       ?      ?              ?         
1 1 1 -5  -26 20 o 8.9066  1.2714 0.8364  0.2265  0.8364  0.2265  ?       ?       8.9066  1.2714 ?       ?      ?              ?         
1 1 1 -5  -26 21 o 4.6846  1.8954 0.0000  0.0000  ?       ?       0.1575  0.2760  ?       ?      4.6846  1.8954 ?              ?         
1 1 1 -5  -26 22 o 7.0756  1.9958 0.0000  0.0000  ?       ?       0.5965  0.2946  ?       ?      7.0756  1.9958 ?              ?         
1 1 1 -5  -26 23 o 4.1016  1.2388 0.0640  0.1726  0.0958  0.2083  -0.0057 0.3085  3.9923  1.6354 4.2109  1.8612 -0.2185929     2.477592  
1 1 1 -5  -26 24 o 4.0963  1.2084 0.0530  0.1837  0.2260  0.2026  -0.7482 0.4359  4.6792  1.6874 3.5133  1.7302 1.165917       2.416816  
1 1 1 -5  -26 25 o 5.3899  1.1719 0.3072  0.1900  0.6247  0.2344  -0.3023 0.3247  7.2882  1.6466 3.4916  1.6681 3.796638       2.343843  
1 1 1 -5  -26 26 o 2.2101  1.1118 -0.5862 0.2162  -0.5862 0.2162  ?       ?       2.2101  1.1118 ?       ?      ?              ?         
1 1 1 -5  -25 1  o 16.819  0.9493 2.8774  0.3193  2.8774  0.3193  ?       ?       16.819  0.9493 ?       ?      ?              ?         
1 1 1 -5  -25 2  o 8.6622  0.7651 0.6960  0.1190  1.2546  0.2039  0.4072  0.1466  11.122  0.9165 6.2021  1.2254 4.920166       1.530200  
1 1 1 -5  -25 3  o 16.049  0.6466 2.4496  0.1997  2.0544  0.2448  3.2341  0.3450  14.248  0.8592 17.849  0.9664 -3.600676      1.293101  
1 1 1 -5  -25 4  o 8.2331  0.7166 0.6908  0.1166  0.6773  0.1780  0.7010  0.1544  8.1517  1.0919 8.3146  0.9284 -0.1628456     1.433203  
1 1 1 -5  -25 5  o 17.262  0.8992 3.0187  0.3104  3.0187  0.3104  ?       ?       17.262  0.8992 ?       ?      ?              ?         
1 1 1 -5  -25 6  o 19.854  0.7154 3.9913  0.2818  3.8926  0.3738  4.1213  0.4290  19.588  0.9542 20.119  1.0662 -0.5312939     1.430813  
1 1 1 -5  -25 7  o 15.189  0.6411 2.2949  0.1925  2.0734  0.2501  2.6167  0.3015  14.313  0.8738 16.065  0.9383 -1.751875      1.282140  
1 1 1 -5  -25 8  o 12.196  0.8653 1.5048  0.2111  1.5048  0.2111  ?       ?       12.196  0.8653 ?       ?      ?              ?         
1 1 1 -5  -25 9  o 11.417  0.8843 1.3195  0.2019  1.3195  0.2019  ?       ?       11.417  0.8843 ?       ?      ?              ?         
1 1 1 -5  -25 10 o 4.1524  1.4957 0.1526  0.1591  0.1526  0.1591  ?       ?       4.1524  1.4957 ?       ?      ?              ?         
1 1 1 -5  -25 11 o 27.920  0.8984 8.0007  0.5013  8.1030  0.6988  7.8923  0.7196  28.120  1.2425 27.721  1.2979 0.3986797      1.796714  
1 1 1 -5  -25 12 o 7.5934  0.9147 0.6241  0.1291  1.0802  0.1911  0.2409  0.1752  10.322  0.9258 4.8648  1.5778 5.457263       1.829353  
1 1 1 -5  -25 13 o 19.077  0.7182 3.6663  0.2699  3.5136  0.3494  3.8920  0.4249  18.612  0.9386 19.542  1.0872 -0.9297485     1.436354  
1 1 1 -5  -25 14 o 5.3615  1.6924 0.0000  0.0000  ?       ?       0.2999  0.2026  ?       ?      5.3615  1.6924 ?              ?         
1 1 1 -5  -25 15 o 16.959  0.6872 2.8856  0.2296  2.7136  0.2966  3.1428  0.3628  16.355  0.9068 17.563  1.0328 -1.208597      1.374356  
1 1 1 -5  -25 16 f 12.892  0.7158 1.7205  0.1819  1.9539  0.2500  1.4581  0.2651  13.861  0.9018 11.922  1.1118 1.939051       1.431515  
1 1 1 -5  -25 17 o 21.603  0.7822 4.7636  0.3362  5.4810  0.5021  4.1810  0.4525  23.073  1.0882 20.133  1.1238 2.940340       1.564321  
1 1 1 -5  -25 18 o 4.7668  1.3899 0.1358  0.1697  0.1373  0.1851  0.1278  0.4253  4.1511  1.5899 5.3826  2.2802 -1.231553      2.779821  
1 1 1 -5  -25 19 o 6.4289  0.8635 0.1769  0.1484  -0.2800 0.1804  1.1323  0.2609  2.4534  1.1878 10.404  1.2537 -7.950977      1.727053  
1 1 1 -5  -25 20 o 12.018  0.8499 1.3290  0.1911  0.8745  0.2319  2.2911  0.3374  9.1554  1.2666 14.880  1.1338 -5.724857      1.699874  
1 1 1 -5  -25 21 o 4.3792  1.4002 -0.1065 0.2641  -0.1522 0.3826  -0.0648 0.3650  4.3183  1.9717 4.4400  1.9886 -0.1216650     2.800384  
1 1 1 -5  -25 22 o 10.083  1.5362 1.2029  0.2983  1.2457  0.4551  1.1706  0.3949  10.152  2.2952 10.015  2.0424 0.1368141      3.072367  
1 1 1 -5  -25 23 o 3.1669  1.4306 -0.0729 0.1928  -0.0729 0.1928  ?       ?       3.1669  1.4306 ?       ?      ?              ?         
1 1 1 -5  -25 24 o 7.8670  0.8913 0.1794  0.1839  -0.4621 0.2156  1.8932  0.3523  2.4140  1.1954 13.320  1.3225 -10.90594      1.782686  
1 1 1 -5  -25 25 o 4.9431  1.2029 0.2532  0.1710  0.4332  0.2086  -0.1154 0.2985  6.0922  1.6652 3.7940  1.7362 2.298184       2.405714  
1 1 1 -5  -25 26 o 3.0804  1.5137 0.0000  0.0000  ?       ?       -0.5495 0.3205  ?       ?      3.0804  1.5137 ?              ?         
1 1 1 -5  -25 27 o 5.1104  1.2342 0.3021  0.1775  0.4566  0.2066  -0.1327 0.3466  6.2213  1.6381 3.9995  1.8466 2.221860       2.468449  
1 1 1 -5  -24 1  o 5.9244  1.4410 0.3760  0.1693  0.3760  0.1693  ?       ?       5.9244  1.4410 ?       ?      ?              ?         
1 1 1 -5  -24 2  o 25.116  1.1825 6.1744  0.4763  5.9321  0.5291  7.2086  1.0932  24.158  1.0952 26.075  2.0963 -1.916765      2.365098  
1 1 1 -5  -24 3  o 20.422  1.0065 4.2245  0.4111  4.2245  0.4111  ?       ?       20.422  1.0065 ?       ?      ?              ?         
1 1 1 -5  -24 4  o 30.165  1.3347 9.2935  0.8052  9.2935  0.8052  ?       ?       30.165  1.3347 ?       ?      ?              ?         
1 1 1 -5  -24 5  f 25.671  0.8480 6.7059  0.4347  6.9054  0.6042  6.4918  0.6258  26.081  1.1583 25.261  1.2387 0.8200932      1.695931  
1 1 1 -5  -24 6  o 39.522  1.7193 16.120  1.3590  16.120  1.3590  ?       ?       39.522  1.7193 ?       ?      ?              ?         
1 1 1 -5  -24 7  o 21.172  0.9837 4.5284  0.4165  4.5284  0.4165  ?       ?       21.172  0.9837 ?       ?      ?              ?         
1 1 1 -5  -24 8  o 8.0497  1.0216 0.6551  0.1645  0.6551  0.1645  ?       ?       8.0497  1.0216 ?       ?      ?              ?         
1 1 1 -5  -24 9  o 16.027  0.8601 2.5887  0.2757  2.5887  0.2757  ?       ?       16.027  0.8601 ?       ?      ?              ?         
1 1 1 -5  -24 10 o 23.875  0.7885 5.7733  0.3752  5.7338  0.5087  5.8204  0.5556  23.799  1.0687 23.952  1.1598 -0.1530857     1.577074  
1 1 1 -5  -24 12 o 23.854  0.7778 5.5770  0.3607  5.0003  0.4508  6.6023  0.6011  22.225  1.0142 25.484  1.1794 -3.258913      1.555553  
1 1 1 -5  -24 13 o 16.052  0.8525 2.6004  0.2737  2.6004  0.2737  ?       ?       16.052  0.8525 ?       ?      ?              ?         
1 1 1 -5  -24 14 o 15.656  0.6514 2.3960  0.1983  2.1485  0.2480  2.8350  0.3303  14.586  0.8501 16.726  0.9873 -2.140596      1.302889  
1 1 1 -5  -24 15 o 10.685  0.7205 1.1737  0.1510  1.2463  0.1991  1.0755  0.2317  11.097  0.8970 10.273  1.1278 0.8238945      1.441070  
1 1 1 -5  -24 16 o 22.632  0.7560 5.2170  0.3421  5.3394  0.4824  5.0931  0.4852  22.905  1.0530 22.358  1.0850 0.5467434      1.511990  
1 1 1 -5  -24 17 o 14.524  0.6766 2.1516  0.1948  2.2363  0.2619  2.0467  0.2913  14.861  0.8812 14.186  1.0268 0.6755743      1.353128  
1 1 1 -5  -24 18 o 5.1068  2.2141 0.0000  0.0000  ?       ?       0.0067  0.4181  ?       ?      5.1068  2.2141 ?              ?         
1 1 1 -5  -24 19 o 3.7247  1.6574 0.0000  0.0000  ?       ?       -0.0684 0.2499  ?       ?      3.7247  1.6574 ?              ?         
1 1 1 -5  -24 20 o 9.3060  0.9006 0.8330  0.1558  0.5771  0.1923  1.3205  0.2655  7.3198  1.3645 11.292  1.1757 -3.972370      1.801153  
1 1 1 -5  -24 21 o 14.949  0.9439 2.2937  0.2822  2.2937  0.2822  ?       ?       14.949  0.9439 ?       ?      ?              ?         
1 1 1 -5  -24 22 o 2.1991  1.0855 -0.3739 0.1742  -0.3739 0.1742  ?       ?       2.1991  1.0855 ?       ?      ?              ?         
1 1 1 -5  -24 23 o 5.3171  1.9201 0.0000  0.0000  ?       ?       0.2892  0.2624  ?       ?      5.3171  1.9201 ?              ?         
1 1 1 -5  -24 25 f 5.2578  2.3288 0.0471  0.4864  0.0471  0.4864  ?       ?       5.2578  2.3288 ?       ?      ?              ?         
1 1 1 -5  -24 26 o 9.3777  1.4973 0.9749  0.3829  -0.2260 0.5339  2.2461  0.5493  4.8286  2.2533 13.927  1.9722 -9.098157      2.994533  
1 1 1 -5  -24 27 o 8.0157  1.2089 0.5899  0.1710  0.4070  0.1958  1.1774  0.3509  5.9541  1.6067 10.077  1.8066 -4.123168      2.417746  
1 1 1 -5  -24 28 o 5.3731  2.1527 0.0000  0.0000  ?       ?       0.2981  0.3511  ?       ?      5.3731  2.1527 ?              ?         
1 1 1 -5  -23 1  o 16.704  0.6344 2.7939  0.2112  3.1255  0.3127  2.5159  0.2863  17.611  0.8879 15.797  0.9063 1.813126       1.268779  
1 1 1 -5  -23 2  o 20.801  0.9837 4.3670  0.4092  4.3670  0.4092  ?       ?       20.801  0.9837 ?       ?      ?              ?         
1 1 1 -5  -23 3  f 20.227  0.7260 4.1412  0.2922  4.2499  0.3970  4.0126  0.4317  20.528  0.9670 19.925  1.0833 0.6029778      1.452067  
1 1 1 -5  -23 5  o 50.759  1.5723 26.720  1.5937  27.935  2.3340  25.658  2.1814  51.813  2.2523 49.705  2.1943 2.107113       3.144514  
1 1 1 -5  -23 6  o 12.336  0.7978 1.5293  0.1968  1.5293  0.1968  ?       ?       12.336  0.7978 ?       ?      ?              ?         
1 1 1 -5  -23 7  o 13.172  0.7942 1.7437  0.2092  1.7437  0.2092  ?       ?       13.172  0.7942 ?       ?      ?              ?         
1 1 1 -5  -23 8  o 9.7299  0.8291 0.9519  0.1613  0.9519  0.1613  ?       ?       9.7299  0.8291 ?       ?      ?              ?         
1 1 1 -5  -23 9  o 13.016  0.5808 1.6965  0.1505  1.6355  0.2021  1.7726  0.2256  12.757  0.7922 13.276  0.8496 -0.5192652     1.161644  
1 1 1 -5  -23 11 o 13.018  0.6043 1.7129  0.1565  1.8190  0.2154  1.5942  0.2278  13.452  0.8007 12.584  0.9052 0.8674564      1.208564  
1 1 1 -5  -23 12 o 13.837  0.6066 1.8554  0.1640  1.6122  0.2065  2.2700  0.2697  12.661  0.8156 15.014  0.8981 -2.353342      1.213122  
1 1 1 -5  -23 13 o 8.9161  0.7274 0.7507  0.1246  0.5241  0.1566  1.1405  0.2055  7.1997  1.0876 10.633  0.9662 -3.432920      1.454787  
1 1 1 -5  -23 14 o 8.9133  1.1479 0.0000  0.0000  ?       ?       0.8047  0.2046  ?       ?      8.9133  1.1479 ?              ?         
1 1 1 -5  -23 15 f 8.8075  2.2464 0.0000  0.0000  ?       ?       0.8463  0.3970  ?       ?      8.8075  2.2464 ?              ?         
1 1 1 -5  -23 16 o 10.366  1.0029 0.9594  0.1765  0.8512  0.1977  1.3828  0.3912  9.1637  1.0790 11.568  1.6910 -2.403944      2.005870  
1 1 1 -5  -23 17 o 9.8345  1.2295 1.1473  0.2062  1.3255  0.2481  0.7485  0.3710  11.425  1.0857 8.2441  2.2062 3.180808       2.458909  
1 1 1 -5  -23 18 o 5.4054  1.6122 0.3084  0.1873  0.3084  0.1873  ?       ?       5.4054  1.6122 ?       ?      ?              ?         
1 1 1 -5  -23 19 o 3.1747  1.3389 0.0156  0.1456  0.0156  0.1456  ?       ?       3.1747  1.3389 ?       ?      ?              ?         
1 1 1 -5  -23 20 o 4.5858  1.7625 0.0000  0.0000  ?       ?       0.1587  0.2281  ?       ?      4.5858  1.7625 ?              ?         
1 1 1 -5  -23 21 o 7.2724  1.0809 0.5604  0.1440  0.5364  0.1740  0.6124  0.2562  7.1012  1.2713 7.4437  1.7485 -0.3424854     2.161833  
1 1 1 -5  -23 22 f 15.547  0.9275 2.4715  0.2884  2.4715  0.2884  ?       ?       15.547  0.9275 ?       ?      ?              ?         
1 1 1 -5  -23 23 o 3.8151  1.6909 0.0000  0.0000  ?       ?       -0.0479 0.2570  ?       ?      3.8151  1.6909 ?              ?         
1 1 1 -5  -23 24 f 8.8057  1.5930 0.0000  0.0000  ?       ?       0.8544  0.2703  ?       ?      8.8057  1.5930 ?              ?         
1 1 1 -5  -23 26 o 2.7352  1.2894 -0.1849 0.1856  -0.1849 0.1856  ?       ?       2.7352  1.2894 ?       ?      ?              ?         
1 1 1 -5  -23 27 o 5.1427  1.5857 0.2951  0.1792  0.2951  0.1792  ?       ?       5.1427  1.5857 ?       ?      ?              ?         
1 1 1 -5  -23 28 o 9.1183  3.0010 1.2424  0.6336  1.2424  0.6336  ?       ?       9.1183  3.0010 ?       ?      ?              ?         
1 1 1 -5  -23 29 o 5.4121  1.7246 0.0445  0.4165  -0.4290 0.6357  0.4008  0.5514  4.7371  2.2800 6.0871  2.5882 -1.349995      3.449235  
1 1 1 -5  -22 1  o 17.353  0.7260 2.7808  0.2281  2.4772  0.2648  3.6547  0.4493  15.694  0.8437 19.011  1.1817 -3.317014      1.451957  
1 1 1 -5  -22 2  o 27.022  1.1897 7.3784  0.6429  7.3784  0.6429  ?       ?       27.022  1.1897 ?       ?      ?              ?         
1 1 1 -5  -22 3  o 20.654  0.9156 4.2874  0.3758  4.5478  0.5707  4.0880  0.4993  21.194  1.3464 20.113  1.2413 1.081572       1.831288  
1 1 1 -5  -22 4  o 38.505  1.6687 15.196  1.2734  14.111  1.6709  16.700  1.9669  36.940  2.2616 40.070  2.4544 -3.130051      3.337435  
1 1 1 -5  -22 5  o 32.862  1.4148 11.081  0.9297  10.908  1.2981  11.263  1.3320  32.603  1.9908 33.121  2.0108 -0.5177269     2.829625  
1 1 1 -5  -22 6  o 16.061  0.7568 2.5721  0.2403  2.7705  0.3744  2.4333  0.3133  16.575  1.1295 15.547  1.0075 1.028294       1.513533  
1 1 1 -5  -22 7  o 13.020  0.6877 1.7090  0.1786  1.5716  0.2532  1.8451  0.2520  12.494  1.0131 13.545  0.9301 -1.050717      1.375314  
1 1 1 -5  -22 8  o 19.358  0.8648 3.7381  0.3323  3.4240  0.4384  4.1622  0.5095  18.419  1.1901 20.297  1.2551 -1.878172      1.729643  
1 1 1 -5  -22 9  o 26.371  1.1390 7.0729  0.6007  7.0142  0.8455  7.1328  0.8536  26.261  1.6098 26.482  1.6116 -0.2205772     2.277908  
1 1 1 -5  -22 10 o 30.149  0.9331 9.1667  0.5607  8.8835  0.7574  9.5101  0.8339  29.646  1.2774 30.652  1.3603 -1.005880      1.866101  
1 1 1 -5  -22 12 o 15.554  0.6087 2.4383  0.1888  2.6049  0.2642  2.2643  0.2700  16.103  0.8202 15.006  0.8995 1.096506       1.217336  
1 1 1 -5  -22 13 o 9.2310  0.6411 0.7988  0.1142  0.6153  0.1417  1.1394  0.1931  7.8204  0.9061 10.642  0.9072 -2.821079      1.282210  
1 1 1 -5  -22 15 o 4.3977  1.6036 0.1618  0.1834  0.1618  0.1834  ?       ?       4.3977  1.6036 ?       ?      ?              ?         
1 1 1 -5  -22 16 o 9.8117  0.7250 0.8739  0.1346  0.6081  0.1642  1.4197  0.2353  7.7597  1.0580 11.864  0.9915 -4.103897      1.449975  
1 1 1 -5  -22 17 f 14.675  0.6513 2.0456  0.1850  1.6907  0.2290  2.7123  0.3138  12.953  0.8838 16.396  0.9570 -3.442658      1.302688  
1 1 1 -5  -22 18 o 24.156  0.9743 6.0445  0.4503  6.2954  0.5677  5.6185  0.7397  24.919  1.1391 23.393  1.5809 1.525543       1.948560  
1 1 1 -5  -22 19 o 10.953  1.1279 0.0000  0.0000  ?       ?       1.2191  0.2471  ?       ?      10.953  1.1279 ?              ?         
1 1 1 -5  -22 21 o 7.2037  1.1876 0.4422  0.1497  0.3198  0.1697  0.8697  0.3172  5.4676  1.5054 8.9398  1.8373 -3.472228      2.375271  
1 1 1 -5  -22 22 o 9.3791  1.0772 0.9299  0.1735  0.9310  0.2033  0.9270  0.3329  9.5543  1.0640 9.2039  1.8734 0.3503637      2.154462  
1 1 1 -5  -22 23 o 17.039  0.7847 2.9945  0.2669  2.9415  0.3873  3.0424  0.3684  16.878  1.1472 17.200  1.0711 -0.3218842     1.569499  
1 1 1 -5  -22 25 o 9.8218  0.8709 1.0078  0.1612  1.0141  0.1982  0.9955  0.2773  9.9349  0.9973 9.7086  1.4280 0.2263422      1.741753  
1 1 1 -5  -22 26 o 3.1151  0.9989 -0.1069 0.1406  0.0239  0.1670  -0.4257 0.2607  3.3615  1.4266 2.8688  1.3987 0.4926980      1.997888  
1 1 1 -5  -22 27 o 5.9993  1.4964 0.4035  0.1791  0.4035  0.1791  ?       ?       5.9993  1.4964 ?       ?      ?              ?         
1 1 1 -5  -22 28 o 5.9824  1.2086 0.4390  0.1617  0.5576  0.1984  0.2036  0.2794  7.0767  1.4514 4.8881  1.9331 2.188632       2.417283  
1 1 1 -5  -22 29 o 8.3410  1.8319 0.0000  0.0000  ?       ?       0.8229  0.2973  ?       ?      8.3410  1.8319 ?              ?         
1 1 1 -5  -22 30 o 3.3386  1.5972 0.0000  0.0000  ?       ?       -0.2970 0.3003  ?       ?      3.3386  1.5972 ?              ?         
1 1 1 -5  -21 1  o 16.351  0.6899 2.5514  0.2098  2.3387  0.2494  3.0658  0.3878  15.261  0.8171 17.441  1.1118 -2.180535      1.379777  
1 1 1 -5  -21 2  o 22.618  0.7480 4.9858  0.3280  4.5358  0.4086  5.8006  0.5499  21.241  0.9618 23.994  1.1459 -2.752970      1.496082  
1 1 1 -5  -21 4  o 42.366  1.2850 18.237  1.0887  18.504  1.5476  17.975  1.5319  42.675  1.8133 42.058  1.8212 0.6170044      2.569958  
1 1 1 -5  -21 5  o 14.976  0.5702 2.2492  0.1706  2.3865  0.2437  2.1172  0.2389  15.425  0.7901 14.527  0.8223 0.8981657      1.140381  
1 1 1 -5  -21 6  o 25.209  0.8031 6.3993  0.4045  6.5367  0.5638  6.2534  0.5808  25.492  1.1059 24.926  1.1650 0.5665703      1.606285  
1 1 1 -5  -21 7  o 30.744  0.9418 9.4995  0.5779  10.065  0.8503  9.0141  0.7879  31.588  1.3459 29.899  1.3176 1.688818       1.883509  
1 1 1 -5  -21 8  o 31.010  0.9559 9.6992  0.5927  9.9471  0.8429  9.4567  0.8337  31.404  1.3420 30.616  1.3615 0.7877312      1.911716  
1 1 1 -5  -21 9  o 14.007  0.5714 1.9319  0.1583  2.3888  0.2415  1.5878  0.2096  15.433  0.7825 12.580  0.8329 2.853106       1.142793  
1 1 1 -5  -21 10 o 10.628  0.7349 1.1325  0.1562  1.1325  0.1562  ?       ?       10.628  0.7349 ?       ?      ?              ?         
1 1 1 -5  -21 11 f 3.4577  0.8848 0.0112  0.0939  -0.1409 0.1231  0.2229  0.1452  2.2304  1.0510 4.6850  1.4238 -2.454624      1.769677  
1 1 1 -5  -21 12 o 9.7837  0.6024 0.9428  0.1165  0.8471  0.1513  1.0822  0.1825  9.1866  0.8237 10.381  0.8792 -1.194112      1.204724  
1 1 1 -5  -21 13 o 6.3934  0.8752 0.4264  0.1071  0.4268  0.1430  0.4260  0.1617  6.4090  1.1581 6.3778  1.3124 0.3118372E-01  1.750313  
1 1 1 -5  -21 14 o 13.218  0.9148 0.0000  0.0000  ?       ?       1.7566  0.2418  ?       ?      13.218  0.9148 ?              ?         
1 1 1 -5  -21 15 f 14.452  0.9387 0.0000  0.0000  ?       ?       2.1007  0.2713  ?       ?      14.452  0.9387 ?              ?         
1 1 1 -5  -21 16 o 28.725  1.2826 8.4463  0.7368  8.3018  1.0391  8.5923  1.0448  28.474  1.8247 28.976  1.8029 -0.5018787     2.565137  
1 1 1 -5  -21 17 o 12.189  1.0064 1.4918  0.2438  1.7402  0.3670  1.2957  0.3261  13.089  1.4020 11.289  1.4444 1.800215       2.012878  
1 1 1 -5  -21 19 o 24.013  0.7827 5.7546  0.3728  6.4711  0.5740  5.2317  0.4903  25.281  1.1353 22.745  1.0779 2.535696       1.565476  
1 1 1 -5  -21 20 o 4.8393  1.7369 0.0000  0.0000  ?       ?       0.2078  0.2144  ?       ?      4.8393  1.7369 ?              ?         
1 1 1 -5  -21 21 o 17.772  0.9463 3.1959  0.3364  3.1959  0.3364  ?       ?       17.772  0.9463 ?       ?      ?              ?         
1 1 1 -5  -21 22 o 13.767  1.0235 0.0000  0.0000  ?       ?       1.9268  0.2818  ?       ?      13.767  1.0235 ?              ?         
1 1 1 -5  -21 23 o 10.692  0.8702 1.1573  0.1861  1.1573  0.1861  ?       ?       10.692  0.8702 ?       ?      ?              ?         
1 1 1 -5  -21 24 o 3.3654  1.0184 -0.0023 0.1257  0.0915  0.1465  -0.2643 0.2448  3.6193  1.4079 3.1115  1.4718 0.5077701      2.036737  
1 1 1 -5  -21 25 o 12.760  0.8580 1.6937  0.2102  1.6910  0.2633  1.6983  0.3492  12.817  1.0273 12.703  1.3744 0.1147127      1.715903  
1 1 1 -5  -21 26 o 5.0008  1.1015 0.2767  0.1373  0.3994  0.1664  0.0148  0.2430  6.0507  1.4012 3.9509  1.7001 2.099754       2.203099  
1 1 1 -5  -21 27 o 10.263  1.4371 0.0000  0.0000  ?       ?       1.1262  0.2950  ?       ?      10.263  1.4371 ?              ?         
1 1 1 -5  -21 28 o 3.3347  1.5666 0.0000  0.0000  ?       ?       -0.2317 0.2695  ?       ?      3.3347  1.5666 ?              ?         
1 1 1 -5  -21 30 o 3.2482  1.4339 -0.0237 0.1823  -0.0237 0.1823  ?       ?       3.2482  1.4339 ?       ?      ?              ?         
1 1 1 -5  -21 31 o 2.9209  1.4387 0.0000  0.0000  ?       ?       -0.5250 0.2973  ?       ?      2.9209  1.4387 ?              ?         
1 1 1 -5  -20 1  o 24.107  1.1001 5.9887  0.4587  6.1068  0.5324  5.6483  0.9036  24.646  1.0801 23.568  1.9170 1.077747       2.200289  
1 1 1 -5  -20 2  o 33.941  1.0350 11.611  0.7016  11.397  0.9632  11.852  1.0240  33.615  1.4326 34.267  1.4942 -0.6513481     2.070023  
1 1 1 -5  -20 3  o 47.134  1.4203 22.565  1.3387  22.475  1.8768  22.658  1.9101  47.044  1.9947 47.225  2.0224 -0.1809349     2.840571  
1 1 1 -5  -20 4  f 18.840  0.8754 3.5596  0.3298  3.5596  0.3298  ?       ?       18.840  0.8754 ?       ?      ?              ?         
1 1 1 -5  -20 5  o 16.826  0.6116 2.8404  0.2045  2.8530  0.2747  2.8246  0.3064  16.871  0.8141 16.781  0.9129 0.8956718E-01  1.223192  
1 1 1 -5  -20 6  o 45.462  1.3648 20.879  1.2384  21.863  1.8230  20.035  1.6876  46.444  1.9625 44.480  1.8971 1.964462       2.729529  
1 1 1 -5  -20 7  o 33.338  1.0089 11.187  0.6725  11.453  0.9649  10.936  0.9378  33.722  1.4307 32.954  1.4228 0.7686195      2.017740  
1 1 1 -5  -20 8  o 20.358  0.6760 4.1623  0.2749  4.3024  0.3844  4.0157  0.3934  20.711  0.9281 20.005  0.9831 0.7057991      1.352031  
1 1 1 -5  -20 9  o 41.006  1.2301 16.998  1.0087  16.980  1.4188  17.017  1.4345  40.986  1.7308 41.026  1.7483 -0.4014206E-01 2.460110  
1 1 1 -5  -20 10 o 37.609  1.1302 14.276  0.8498  14.130  1.1841  14.430  1.2204  37.415  1.5824 37.803  1.6142 -0.3877029     2.260395  
1 1 1 -5  -20 11 o 22.156  0.7080 4.9173  0.3129  4.7837  0.4254  5.0748  0.4619  21.831  0.9744 22.481  1.0273 -0.6497574     1.415901  
1 1 1 -5  -20 12 o 36.371  1.0959 13.329  0.7957  13.911  1.1686  12.826  1.0865  37.104  1.5747 35.638  1.5244 1.465904       2.191719  
1 1 1 -5  -20 13 o 28.688  0.8774 8.2661  0.5022  7.9858  0.6822  8.5977  0.7419  28.164  1.2112 29.213  1.2699 -1.049385      1.754842  
1 1 1 -5  -20 14 o 27.741  0.8549 7.7287  0.4732  7.4619  0.6437  8.0424  0.6980  27.225  1.1823 28.256  1.2352 -1.030521      1.709805  
1 1 1 -5  -20 15 o 11.753  0.6637 1.3834  0.1546  1.1392  0.2120  1.6604  0.2258  10.646  0.9958 12.860  0.8778 -2.214020      1.327451  
1 1 1 -5  -20 16 o 14.073  0.8732 0.0000  0.0000  ?       ?       1.9897  0.2458  ?       ?      14.073  0.8732 ?              ?         
1 1 1 -5  -20 17 o 15.608  0.6203 2.3903  0.1901  2.1628  0.2427  2.7516  0.3059  14.674  0.8271 16.542  0.9246 -1.868107      1.240569  
1 1 1 -5  -20 18 o 4.0385  1.7563 0.0000  0.0000  ?       ?       -0.0377 0.2645  ?       ?      4.0385  1.7563 ?              ?         
1 1 1 -5  -20 19 o 11.529  0.6705 1.3407  0.1524  1.6475  0.2209  1.0618  0.2106  12.797  0.8632 10.261  1.0263 2.536136       1.341068  
1 1 1 -5  -20 20 f 18.609  0.9099 3.3442  0.3016  3.8887  0.5968  3.1574  0.3495  19.523  1.5284 17.694  0.9877 1.828499       1.819756  
1 1 1 -5  -20 21 o 15.303  1.0621 2.2515  0.3128  2.9432  0.5401  1.9024  0.3837  16.945  1.5936 13.661  1.4044 3.284225       2.124143  
1 1 1 -5  -20 22 o 9.4800  1.4933 1.0495  0.3104  0.2706  0.4690  1.6563  0.4140  6.2947  2.4998 12.665  1.6342 -6.370605      2.986563  
1 1 1 -5  -20 23 o 13.942  0.6840 1.9869  0.1870  2.0593  0.2443  1.8846  0.2905  14.272  0.8559 13.612  1.0672 0.6600857      1.367992  
1 1 1 -5  -20 24 o 7.7792  0.9503 0.7582  0.1502  1.3377  0.2033  0.0604  0.2230  11.493  0.8843 4.0652  1.6824 7.428102       1.900657  
1 1 1 -5  -20 25 o 15.946  0.7288 2.5960  0.2321  2.8076  0.3344  2.3995  0.3223  16.579  1.0086 15.312  1.0523 1.266594       1.457594  
1 1 1 -5  -20 26 o 13.018  1.1669 0.0000  0.0000  ?       ?       1.7579  0.3038  ?       ?      13.018  1.1669 ?              ?         
1 1 1 -5  -20 28 o 4.8808  1.1156 0.2680  0.1468  0.4015  0.1660  -0.2093 0.3139  6.0312  1.4019 3.7305  1.7358 2.300650       2.231210  
1 1 1 -5  -20 30 o 11.369  1.0173 1.3468  0.2313  1.3468  0.2313  ?       ?       11.369  1.0173 ?       ?      ?              ?         
1 1 1 -5  -20 31 o 3.6556  1.4868 0.0797  0.1709  0.0797  0.1709  ?       ?       3.6556  1.4868 ?       ?      ?              ?         
1 1 1 -5  -19 1  o 47.358  1.4219 22.701  1.3464  23.116  1.9305  22.308  1.8788  47.777  2.0203 46.940  2.0013 0.8365631      2.843723  
1 1 1 -5  -19 2  o 49.674  1.4885 24.992  1.4788  25.218  2.1031  24.771  2.0797  49.896  2.1075 49.453  2.1027 0.4432793      2.977096  
1 1 1 -5  -19 3  o 41.900  1.2583 17.684  1.0529  17.245  1.4430  18.184  1.5397  41.352  1.7448 42.449  1.8136 -1.097065      2.516632  
1 1 1 -5  -19 4  o 24.581  0.7869 6.0085  0.3834  5.6880  0.5040  6.4484  0.5906  23.814  1.0583 25.348  1.1649 -1.533733      1.573846  
1 1 1 -5  -19 5  o 37.705  1.1330 14.271  0.8522  13.794  1.1568  14.837  1.2602  37.024  1.5622 38.386  1.6415 -1.361851      2.266096  
1 1 1 -5  -19 6  o 18.367  0.6241 3.3496  0.2282  3.7613  0.3420  3.0191  0.3064  19.375  0.8826 17.358  0.8826 2.016361       1.248222  
1 1 1 -5  -19 7  o 7.6047  0.6563 0.5586  0.0923  0.8777  0.1476  0.3535  0.1183  9.3613  0.7883 5.8481  1.0495 3.513164       1.312633  
1 1 1 -5  -19 8  o 40.353  1.2075 16.369  0.9730  17.055  1.4251  15.769  1.3318  41.140  1.7320 39.566  1.6830 1.573952       2.415003  
1 1 1 -5  -19 9  o 54.161  1.6179 29.737  1.7524  29.553  2.4597  29.928  2.4974  53.994  2.2778 54.328  2.2984 -0.3346214     3.235896  
1 1 1 -5  -19 10 o 19.617  0.6516 3.8514  0.2553  4.1347  0.3682  3.5891  0.3544  20.311  0.9064 18.922  0.9364 1.388859       1.303240  
1 1 1 -5  -19 11 o 41.192  1.2329 17.043  1.0126  18.006  1.5056  16.248  1.3682  42.242  1.7821 40.142  1.7042 2.100159       2.465844  
1 1 1 -5  -19 12 o 15.838  0.5824 2.5128  0.1841  2.5030  0.2526  2.5240  0.2690  15.806  0.7991 15.870  0.8474 -0.6438637E-01 1.164773  
1 1 1 -5  -19 13 o 16.569  0.5949 2.7435  0.1967  2.6373  0.2675  2.8686  0.2903  16.221  0.8245 16.916  0.8579 -0.6950645     1.189900  
1 1 1 -5  -19 14 o 21.684  0.7027 4.6275  0.3010  5.3121  0.4729  4.1610  0.3903  23.003  1.0278 20.364  0.9584 2.639135       1.405315  
1 1 1 -5  -19 15 o 29.930  1.2974 0.0000  0.0000  ?       ?       9.0202  0.7766  ?       ?      29.930  1.2974 ?              ?         
1 1 1 -5  -19 16 o 30.586  0.9373 9.4327  0.5734  9.4603  0.8127  9.4053  0.8091  30.631  1.3267 30.542  1.3245 0.8869934E-01  1.874685  
1 1 1 -5  -19 17 o 32.883  1.0053 10.920  0.6611  10.912  0.9303  10.928  0.9397  32.872  1.4150 32.893  1.4285 -0.2119446E-01 2.010648  
1 1 1 -5  -19 18 o 19.912  0.8171 4.0546  0.3188  4.9569  0.4492  3.1392  0.4524  22.195  1.0119 17.629  1.2832 4.565464       1.634204  
1 1 1 -5  -19 19 o 19.964  0.6884 3.9539  0.2727  4.4803  0.4189  3.5669  0.3592  21.098  0.9928 18.830  0.9539 2.268181       1.376845  
1 1 1 -5  -19 20 o 19.655  0.6938 3.8802  0.2724  4.1343  0.3977  3.6556  0.3738  20.260  0.9814 19.051  0.9811 1.208925       1.387695  
1 1 1 -5  -19 21 o 6.3368  1.1332 0.4178  0.1384  0.4178  0.1384  ?       ?       6.3368  1.1332 ?       ?      ?              ?         
1 1 1 -5  -19 22 o 11.577  0.6906 1.3815  0.1564  1.6191  0.2141  1.1096  0.2290  12.681  0.8441 10.473  1.0932 2.207204       1.381120  
1 1 1 -5  -19 23 o 8.6993  0.7469 0.6188  0.1166  0.4319  0.1341  1.1970  0.2358  6.5319  1.0266 10.867  1.0851 -4.334805      1.493753  
1 1 1 -5  -19 24 o 5.4454  1.6499 0.0357  0.3248  -0.2348 0.5374  0.1913  0.4077  5.1970  2.3628 5.6938  2.3036 -0.4967995     3.299899  
1 1 1 -5  -19 25 o 7.7559  1.4860 0.4430  0.3608  -0.9246 0.5594  1.4167  0.4721  4.1817  2.0407 11.330  2.1607 -7.148306      2.972054  
1 1 1 -5  -19 26 o 10.057  1.2498 0.0000  0.0000  ?       ?       1.0452  0.2514  ?       ?      10.057  1.2498 ?              ?         
1 1 1 -5  -19 27 o 2.6580  1.2173 -0.0936 0.1471  -0.0936 0.1471  ?       ?       2.6580  1.2173 ?       ?      ?              ?         
1 1 1 -5  -19 28 o 7.2076  1.0603 0.6631  0.1442  0.8445  0.1759  0.2911  0.2518  9.0721  0.9695 5.3430  1.8860 3.729050       2.120576  
1 1 1 -5  -19 29 f 14.038  1.5640 1.7074  0.2825  3.3070  0.8875  1.5271  0.2980  16.024  2.8734 12.053  1.2360 3.970800       3.127975  
1 1 1 -5  -19 30 o 8.5964  1.0957 0.8340  0.1650  0.8590  0.1963  0.7741  0.3046  9.0696  1.0824 8.1232  1.9055 0.9464512      2.191493  
1 1 1 -5  -19 31 o 4.6997  1.2160 0.0883  0.1429  -0.0418 0.1639  0.5004  0.2917  2.9940  1.3369 6.4054  2.0316 -3.411448      2.432028  
1 1 1 -5  -19 32 o 6.4118  1.1532 0.3765  0.1419  0.2197  0.1651  0.8203  0.2777  4.4905  1.5317 8.3331  1.7244 -3.842599      2.306418  
1 1 1 -5  -18 1  o 38.156  1.6604 14.646  1.2671  14.646  1.2671  ?       ?       38.156  1.6604 ?       ?      ?              ?         
1 1 1 -5  -18 2  o 59.707  1.7946 36.101  2.1429  36.434  3.0373  35.770  3.0238  59.983  2.5318 59.430  2.5440 0.5526314      3.589165  
1 1 1 -5  -18 3  o 27.132  0.8451 7.2755  0.4524  6.7819  0.5857  8.0057  0.7124  26.012  1.1258 28.253  1.2608 -2.241232      1.690245  
1 1 1 -5  -18 4  o 35.537  1.0772 12.680  0.7655  12.965  1.0885  12.401  1.0768  35.933  1.5146 35.142  1.5320 0.7917824      2.154308  
1 1 1 -5  -18 5  o 34.377  1.0470 11.865  0.7195  11.923  1.0032  11.803  1.0324  34.466  1.4553 34.289  1.5055 0.1769638      2.093902  
1 1 1 -5  -18 6  o 14.377  0.5479 2.0714  0.1573  2.1238  0.2188  2.0153  0.2264  14.566  0.7512 14.189  0.7978 0.3775759      1.095773  
1 1 1 -5  -18 7  f 13.232  0.7181 1.7524  0.1900  1.7524  0.1900  ?       ?       13.232  0.7181 ?       ?      ?              ?         
1 1 1 -5  -18 8  o 30.098  1.2756 9.0844  0.7679  9.0844  0.7679  ?       ?       30.098  1.2756 ?       ?      ?              ?         
1 1 1 -5  -18 9  o 24.181  0.7525 5.8601  0.3639  5.9371  0.5128  5.7820  0.5164  24.342  1.0532 24.021  1.0750 0.3210678      1.504958  
1 1 1 -5  -18 10 o 50.190  1.4938 25.393  1.4991  25.725  2.1476  25.078  2.0936  50.507  2.1260 49.873  2.0989 0.6337318      2.987530  
1 1 1 -5  -18 11 o 52.483  1.5621 27.810  1.6395  28.090  2.3395  27.539  2.2984  52.742  2.2179 52.225  2.2005 0.5162773      3.124261  
1 1 1 -5  -18 12 o 27.629  1.2045 7.6834  0.6655  7.8500  0.9423  7.5176  0.9399  27.930  1.6870 27.329  1.7196 0.6010704      2.408928  
1 1 1 -5  -18 13 o 29.765  1.2839 8.8334  0.7588  9.7540  1.1618  8.1485  1.0020  31.096  1.8681 28.435  1.7619 2.660542       2.567894  
1 1 1 -5  -18 14 o 49.117  2.0970 24.715  2.0600  24.857  2.9254  24.575  2.9012  49.256  2.9696 48.978  2.9617 0.2774582      4.194070  
1 1 1 -5  -18 15 o 29.391  1.2694 0.0000  0.0000  ?       ?       8.6809  0.7462  ?       ?      29.391  1.2694 ?              ?         
1 1 1 -5  -18 16 o 48.128  1.4493 23.498  1.3947  23.179  1.9449  23.837  2.0010  47.797  2.0346 48.460  2.0646 -0.6633682     2.898626  
1 1 1 -5  -18 17 f 18.969  0.6748 3.5924  0.2553  3.9037  0.3780  3.3312  0.3462  19.721  0.9584 18.218  0.9502 1.502573       1.349571  
1 1 1 -5  -18 18 o 19.901  0.6870 3.9656  0.2729  4.1882  0.4013  3.7740  0.3723  20.418  0.9827 19.384  0.9604 1.034138       1.374053  
1 1 1 -5  -18 19 o 30.168  0.9300 9.1752  0.5608  9.4102  0.8102  8.9592  0.7770  30.536  1.3267 29.800  1.3036 0.7360268      1.860003  
1 1 1 -5  -18 20 o 23.683  0.7836 5.6337  0.3703  5.9432  0.5467  5.3713  0.5034  24.279  1.1259 23.087  1.0902 1.191746       1.567205  
1 1 1 -5  -18 21 o 27.376  0.8750 7.5075  0.4755  8.1079  0.7277  7.0601  0.6282  28.312  1.2852 26.441  1.1879 1.870665       1.750093  
1 1 1 -5  -18 22 o 10.328  0.8133 1.0723  0.1680  1.0723  0.1680  ?       ?       10.328  0.8133 ?       ?      ?              ?         
1 1 1 -5  -18 24 o 12.227  0.6838 1.5240  0.1652  1.6153  0.2217  1.4101  0.2478  12.654  0.8761 11.800  1.0502 0.8534889      1.367639  
1 1 1 -5  -18 25 o 17.202  0.6730 3.0004  0.2314  3.0653  0.3244  2.9331  0.3303  17.397  0.9323 17.008  0.9710 0.3885193      1.346061  
1 1 1 -5  -18 27 o 8.9398  1.5016 0.2428  0.4047  2.2259  0.6576  -0.9657 0.5134  14.055  2.3393 3.8241  1.8834 10.23137       3.003279  
1 1 1 -5  -18 28 o 7.7154  2.7168 0.0000  0.0000  ?       ?       0.7190  0.5223  ?       ?      7.7154  2.7168 ?              ?         
1 1 1 -5  -18 29 o 15.043  1.0748 2.3424  0.3234  2.3424  0.3234  ?       ?       15.043  1.0748 ?       ?      ?              ?         
1 1 1 -5  -18 30 o 5.1489  1.4971 0.2930  0.1633  0.2930  0.1633  ?       ?       5.1489  1.4971 ?       ?      ?              ?         
1 1 1 -5  -18 31 o 9.1845  1.1415 1.1727  0.1981  1.7677  0.2550  0.2670  0.3146  13.059  0.9762 5.3102  2.0637 7.748569       2.282916  
1 1 1 -5  -18 32 o 5.3078  1.0789 0.3497  0.1577  0.5468  0.1816  -0.2534 0.3177  7.0257  1.3406 3.5899  1.6908 3.435850       2.157774  
1 1 1 -5  -18 33 o 6.2833  0.9818 0.5248  0.1606  0.8697  0.1973  -0.1516 0.2763  9.0504  1.0902 3.5163  1.6332 5.534163       1.963645  
1 1 1 -5  -17 1  o 72.048  2.1468 52.584  3.0928  51.945  4.3209  53.256  4.4287  71.605  3.0172 72.491  3.0547 -0.8860397     4.293544  
1 1 1 -5  -17 2  o 39.008  1.1753 15.267  0.9169  15.535  1.3072  15.007  1.2864  39.345  1.6611 38.671  1.6632 0.6740265      2.350660  
1 1 1 -5  -17 3  o 10.057  0.8318 0.0000  0.0000  ?       ?       1.0122  0.1673  ?       ?      10.057  0.8318 ?              ?         
1 1 1 -5  -17 4  f 80.068  2.3800 64.922  3.8111  65.203  5.4093  64.645  5.3704  80.239  3.3707 79.898  3.3608 0.3414536      4.759919  
1 1 1 -5  -17 5  o 24.654  0.7721 6.0467  0.3782  5.7660  0.5020  6.4150  0.5751  23.998  1.0460 25.310  1.1360 -1.311876      1.544256  
1 1 1 -5  -17 6  o 24.911  0.7727 6.1375  0.3806  5.7469  0.4957  6.6982  0.5939  23.959  1.0345 25.862  1.1481 -1.903521      1.545470  
1 1 1 -5  -17 7  o 16.683  0.8007 2.7850  0.2671  2.7850  0.2671  ?       ?       16.683  0.8007 ?       ?      ?              ?         
1 1 1 -5  -17 8  o 41.150  1.2225 16.987  1.0060  17.181  1.4350  16.799  1.4106  41.381  1.7339 40.919  1.7237 0.4619598      2.444903  
1 1 1 -5  -17 9  o 38.118  1.1334 14.573  0.8641  14.632  1.2241  14.514  1.2199  38.195  1.6024 38.041  1.6034 0.1537895      2.266891  
1 1 1 -5  -17 10 o 32.315  0.9740 10.462  0.6291  10.321  0.8729  10.613  0.9077  32.090  1.3600 32.539  1.3947 -0.4487801     1.948044  
1 1 1 -5  -17 11 o 53.055  1.5734 28.236  1.6648  29.680  2.4700  27.033  2.2535  54.286  2.2750 51.825  2.1742 2.461098       3.146849  
1 1 1 -5  -17 12 o 70.551  2.1002 50.474  2.9634  50.272  4.1712  50.680  4.2109  70.411  2.9620 70.691  2.9783 -0.2801285     4.200493  
1 1 1 -5  -17 13 o 53.898  1.6081 29.314  1.7333  29.108  2.4371  29.525  2.4657  53.707  2.2689 54.088  2.2794 -0.3805275     3.216106  
1 1 1 -5  -17 14 o 40.467  1.2121 16.463  0.9806  16.743  1.4108  16.201  1.3639  40.798  1.7290 40.136  1.6991 0.6621513      2.424147  
1 1 1 -5  -17 15 o 38.259  1.6227 0.0000  0.0000  ?       ?       14.728  1.2416  ?       ?      38.259  1.6227 ?              ?         
1 1 1 -5  -17 16 o 17.414  0.6420 2.9862  0.2211  3.3973  0.3457  2.7015  0.2877  18.410  0.9388 16.419  0.8760 1.990532       1.284025  
1 1 1 -5  -17 17 o 25.087  0.9809 6.1214  0.4523  5.8218  0.5360  6.8625  0.8431  24.082  1.1128 26.091  1.6157 -2.008900      1.961823  
1 1 1 -5  -17 18 o 13.333  0.7151 1.7903  0.1890  1.8338  0.2530  1.7354  0.2844  13.520  0.9357 13.145  1.0817 0.3749762      1.430271  
1 1 1 -5  -17 19 o 30.431  1.3042 9.3882  0.7927  9.1651  1.0875  9.6411  1.1577  30.054  1.8093 30.807  1.8790 -0.7530842     2.608497  
1 1 1 -5  -17 20 o 18.898  0.6971 3.5902  0.2632  3.5378  0.3792  3.6390  0.3656  18.762  1.0106 19.033  0.9604 -0.2710609     1.394171  
1 1 1 -5  -17 21 o 24.586  0.8041 6.0946  0.3953  6.0990  0.5642  6.0903  0.5541  24.593  1.1471 24.579  1.1272 0.1392365E-01  1.608253  
1 1 1 -5  -17 22 o 34.062  1.0605 11.779  0.7223  11.822  1.0320  11.738  1.0114  34.118  1.5123 34.005  1.4871 0.1126022      2.120999  
1 1 1 -5  -17 23 o 12.216  0.7020 1.4119  0.1631  2.2404  0.2660  0.9131  0.2064  14.921  0.8913 9.5110  1.0849 5.410022       1.404084  
1 1 1 -5  -17 24 o 11.695  0.8199 1.3767  0.1918  1.3767  0.1918  ?       ?       11.695  0.8199 ?       ?      ?              ?         
1 1 1 -5  -17 25 o 10.822  0.6566 1.1710  0.1401  1.1148  0.1817  1.2537  0.2202  10.512  0.8641 11.132  0.9889 -0.6205339     1.313221  
1 1 1 -5  -17 26 o 3.7486  1.3068 0.1300  0.1206  0.1300  0.1206  ?       ?       3.7486  1.3068 ?       ?      ?              ?         
1 1 1 -5  -17 27 o 12.882  0.6983 1.6855  0.1788  1.6799  0.2396  1.6926  0.2685  12.869  0.9309 12.894  1.0412 -0.2534962E-01 1.396674  
1 1 1 -5  -17 28 o 4.5463  1.3982 0.2186  0.1395  0.2186  0.1395  ?       ?       4.5463  1.3982 ?       ?      ?              ?         
1 1 1 -5  -17 29 o 8.8666  1.9432 0.9658  0.4643  0.0380  0.7226  1.6184  0.6060  6.2818  2.8061 11.451  2.6889 -5.169677      3.886410  
1 1 1 -5  -17 30 o 7.9864  2.0404 0.5705  0.4525  1.5410  0.7450  0.0032  0.5696  10.423  3.2370 5.5501  2.4850 4.872600       4.080840  
1 1 1 -5  -17 31 o 8.2416  1.0500 0.9548  0.1802  1.5112  0.2298  0.0669  0.2904  12.094  0.9502 4.3894  1.8726 7.704384       2.099913  
1 1 1 -5  -17 32 o 6.5276  1.1617 0.5084  0.1457  0.5473  0.1748  0.4196  0.2641  7.0679  1.2837 5.9872  1.9366 1.080762       2.323441  
1 1 1 -5  -17 34 o 4.1157  1.2011 0.1087  0.1436  0.0884  0.1667  0.1671  0.2829  3.6245  1.4703 4.6069  1.8997 -0.9824119     2.402229  
1 1 1 -5  -16 1  o 34.442  1.0558 11.891  0.7271  12.067  1.0223  11.711  1.0344  34.701  1.4730 34.183  1.5130 0.5173988      2.111621  
1 1 1 -5  -16 2  o 93.110  2.7716 87.903  5.1612  87.918  7.2983  87.888  7.2997  93.118  3.9189 93.102  3.9203 0.1625061E-01  5.543120  
1 1 1 -5  -16 3  o 55.896  1.6568 31.384  1.8519  31.090  2.5916  31.692  2.6471  55.630  2.3293 56.162  2.3567 -0.5327454     3.313570  
1 1 1 -5  -16 4  o 90.023  2.6738 81.980  4.8141  81.689  6.7835  82.274  6.8330  89.864  3.7743 90.182  3.7884 -0.3172836     5.347687  
1 1 1 -5  -16 5  o 101.108 3.0082 103.664 6.0823  104.695 8.6874  102.674 8.5184  101.594 4.2755 100.623 4.2329 0.9715195      6.016409  
1 1 1 -5  -16 7  o 70.264  2.0809 49.659  2.9220  50.906  4.2328  48.524  4.0387  71.100  2.9766 69.428  2.9086 1.672562       4.161741  
1 1 1 -5  -16 8  o 45.177  1.3376 20.468  1.2085  20.626  1.7200  20.313  1.6984  45.349  1.8964 45.005  1.8869 0.3442154      2.675244  
1 1 1 -5  -16 9  o 35.391  1.4902 12.569  1.0546  12.392  1.4724  12.755  1.5111  35.136  2.0953 35.645  2.1196 -0.5093956     2.980441  
1 1 1 -5  -16 10 o 31.706  1.3458 9.8495  0.8376  11.303  1.3498  8.9392  1.0682  33.558  2.0111 29.854  1.7890 3.703074       2.691651  
1 1 1 -5  -16 11 o 12.440  0.8489 1.4224  0.2009  0.9657  0.2492  2.2711  0.3397  9.8193  1.2690 15.061  1.1279 -5.241404      1.697800  
1 1 1 -5  -16 12 o 38.661  1.6361 14.797  1.2496  16.507  1.9605  13.627  1.6216  40.502  2.4202 36.819  2.2022 3.683178       3.272146  
1 1 1 -5  -16 13 o 44.730  1.3312 20.060  1.1894  19.501  1.6327  20.692  1.7361  44.070  1.8524 45.391  1.9124 -1.320339      2.662464  
1 1 1 -5  -16 14 o 35.366  1.0619 12.499  0.7489  13.167  1.1119  11.945  1.0132  36.225  1.5348 34.508  1.4681 1.716999       2.123878  
1 1 1 -5  -16 15 o 60.756  2.2321 37.573  2.5571  37.475  4.4180  37.623  3.1357  60.522  3.6499 60.989  2.5707 -0.4668159     4.464291  
1 1 1 -5  -16 16 o 41.732  1.2491 17.514  1.0422  17.850  1.4993  17.200  1.4497  42.117  1.7799 41.347  1.7530 0.7701874      2.498235  
1 1 1 -5  -16 17 o 34.657  1.0483 12.070  0.7263  12.303  1.0452  11.852  1.0101  34.979  1.4940 34.335  1.4710 0.6439667      2.096617  
1 1 1 -5  -16 18 o 16.864  0.6303 2.8538  0.2123  2.9780  0.2980  2.7258  0.3026  17.238  0.8643 16.490  0.9175 0.7481995      1.260511  
1 1 1 -5  -16 19 o 28.427  0.8859 8.1233  0.5036  8.0178  0.7061  8.2326  0.7184  28.239  1.2503 28.614  1.2554 -0.3752232     1.771734  
1 1 1 -5  -16 20 o 4.9608  1.1543 0.2574  0.1125  0.2574  0.1125  ?       ?       4.9608  1.1543 ?       ?      ?              ?         
1 1 1 -5  -16 21 o 16.603  0.7800 2.6939  0.2516  2.4639  0.3148  3.1005  0.4186  15.659  1.0052 17.548  1.1929 -1.889194      1.559929  
1 1 1 -5  -16 22 o 17.468  0.8032 3.0436  0.2771  2.8818  0.3605  3.2772  0.4332  16.915  1.0655 18.021  1.2021 -1.105364      1.606346  
1 1 1 -5  -16 23 o 18.924  0.9796 0.0000  0.0000  ?       ?       3.6049  0.3708  ?       ?      18.924  0.9796 ?              ?         
1 1 1 -5  -16 25 o 11.950  0.6143 1.3838  0.1419  1.2403  0.1759  1.6520  0.2404  11.103  0.7920 12.798  0.9392 -1.695391      1.228546  
1 1 1 -5  -16 26 o 7.5022  0.7371 0.5563  0.1046  0.5283  0.1273  0.6146  0.1839  7.2332  0.8797 7.7713  1.1830 -0.5380664     1.474246  
1 1 1 -5  -16 27 o 5.6589  0.8007 0.3619  0.1162  0.7246  0.1524  -0.1428 0.1797  8.4577  0.9007 2.8601  1.3241 5.597543       1.601351  
1 1 1 -5  -16 28 o 12.645  0.7137 1.6417  0.1787  1.8816  0.2509  1.3947  0.2546  13.609  0.9218 11.681  1.0897 1.928565       1.427325  
1 1 1 -5  -16 29 o 6.5269  0.9796 0.4489  0.1185  0.4188  0.1450  0.5093  0.2057  6.2562  1.2021 6.7976  1.5471 -0.5413485     1.959238  
1 1 1 -5  -16 30 o 4.7871  1.3653 0.2478  0.1371  0.2478  0.1371  ?       ?       4.7871  1.3653 ?       ?      ?              ?         
1 1 1 -5  -16 32 o 8.2131  2.1290 0.5723  0.4860  1.8903  0.8528  -0.0618 0.5915  11.015  3.4718 5.4114  2.4652 5.603267       4.257994  
1 1 1 -5  -16 33 o 5.5898  1.8755 0.0000  0.0000  ?       ?       0.3607  0.2475  ?       ?      5.5898  1.8755 ?              ?         
1 1 1 -5  -16 34 o 4.0733  1.4818 0.1657  0.1565  0.1657  0.1565  ?       ?       4.0733  1.4818 ?       ?      ?              ?         
1 1 1 -5  -15 1  o 87.341  2.5865 76.896  4.5169  75.906  6.3021  77.942  6.4772  86.768  3.6316 87.913  3.6838 -1.145393      5.172912  
1 1 1 -5  -15 2  f 49.226  2.0686 24.292  2.0366  24.292  2.0366  ?       ?       49.226  2.0686 ?       ?      ?              ?         
1 1 1 -5  -15 3  o 104.018 3.0871 109.380 6.4215  108.437 9.0033  110.356 9.1616  103.567 4.3466 104.469 4.3849 -0.9022675     6.174143  
1 1 1 -5  -15 4  o 42.880  1.2701 18.422  1.0893  18.527  1.5451  18.317  1.5358  43.003  1.7965 42.758  1.7959 0.2443810      2.540251  
1 1 1 -5  -15 5  o 59.638  1.7609 35.694  2.1002  35.489  2.9494  35.905  2.9911  59.465  2.4800 59.810  2.5005 -0.3452263     3.521783  
1 1 1 -5  -15 6  o 116.978 3.4831 138.776 8.1477  140.255 11.647  137.358 11.402  117.579 4.9527 116.377 4.8989 1.202408       6.966237  
1 1 1 -5  -15 7  o 45.146  1.3353 20.420  1.2054  20.209  1.6856  20.640  1.7245  44.908  1.8768 45.383  1.8999 -0.4746552     2.670540  
1 1 1 -5  -15 8  o 46.252  1.3723 21.436  1.2694  21.695  1.8105  21.186  1.7802  46.526  1.9457 45.979  1.9359 0.5476456      2.744672  
1 1 1 -5  -15 9  o 63.624  1.8840 40.637  2.3967  41.113  3.4349  40.185  3.3459  63.985  2.6841 63.263  2.6444 0.7219315      3.767940  
1 1 1 -5  -15 10 o 48.817  1.4446 23.883  1.4101  24.275  2.0218  23.512  1.9676  49.207  2.0544 48.428  2.0314 0.7784500      2.889161  
1 1 1 -5  -15 11 o 43.718  1.3166 19.125  1.1487  18.692  1.5658  19.631  1.6903  43.185  1.8129 44.251  1.9099 -1.066170      2.633280  
1 1 1 -5  -15 12 o 108.549 3.2405 119.823 7.0349  120.358 9.9942  119.297 9.9042  108.785 4.5936 108.313 4.5720 0.4720917      6.481051  
1 1 1 -5  -15 13 o 25.841  0.8011 6.6185  0.4110  7.2265  0.6289  6.1653  0.5430  26.865  1.1705 24.816  1.0941 2.048975       1.602241  
1 1 1 -5  -15 14 o 52.170  1.5463 27.316  1.6118  28.111  2.3438  26.603  2.2202  52.886  2.2159 51.454  2.1575 1.431404       3.092691  
1 1 1 -5  -15 15 o 11.765  1.1468 1.4591  0.2526  1.1424  0.3843  1.6999  0.3351  10.504  1.8988 13.025  1.2865 -2.521310      2.293564  
1 1 1 -5  -15 16 o 41.696  1.7814 17.508  1.4825  18.233  2.1824  16.886  2.0202  42.488  2.5682 40.903  2.4695 1.584610       3.562848  
1 1 1 -5  -15 17 o 27.635  1.2903 6.9102  0.6662  5.6709  0.7884  10.004  1.2457  23.754  1.6595 31.517  1.9762 -7.762983      2.580575  
1 1 1 -5  -15 18 o 11.289  0.6011 1.2888  0.1344  1.4146  0.1842  1.1455  0.1966  11.886  0.7750 10.693  0.9192 1.193040       1.202269  
1 1 1 -5  -15 19 o 45.113  1.3554 20.478  1.2190  21.587  1.8136  19.564  1.6463  46.212  1.9623 44.015  1.8702 2.197308       2.710729  
1 1 1 -5  -15 20 o 9.5718  0.7612 0.9180  0.1457  0.9180  0.1457  ?       ?       9.5718  0.7612 ?       ?      ?              ?         
1 1 1 -5  -15 21 o 8.4059  0.7876 0.7085  0.1324  0.7085  0.1324  ?       ?       8.4059  0.7876 ?       ?      ?              ?         
1 1 1 -5  -15 22 o 37.983  1.1635 14.617  0.8838  14.526  1.2469  14.709  1.2530  37.864  1.6466 38.102  1.6442 -0.2385445     2.326927  
1 1 1 -5  -15 23 o 20.649  0.7367 4.2851  0.3036  4.4230  0.4462  4.1662  0.4143  20.954  1.0648 20.343  1.0182 0.6110020      1.473308  
1 1 1 -5  -15 24 o 12.576  0.6988 1.5863  0.1712  1.5644  0.2179  1.6216  0.2766  12.473  0.8736 12.679  1.0909 -0.2066507     1.397583  
1 1 1 -5  -15 25 f 4.9155  0.9627 0.2017  0.0979  0.1056  0.1177  0.4170  0.1762  3.5489  1.2857 6.2821  1.4332 -2.733221      1.925334  
1 1 1 -5  -15 26 o 13.978  0.6796 1.9127  0.1870  2.4295  0.2943  1.5626  0.2423  15.516  0.9485 12.440  0.9737 3.075420       1.359293  
1 1 1 -5  -15 27 o 2.0377  0.7140 -0.3222 0.1039  -0.2335 0.1231  -0.5425 0.1940  1.9428  0.9500 2.1325  1.0663 -0.1896991     1.428096  
1 1 1 -5  -15 28 o 4.7502  1.3360 0.2388  0.1322  0.2388  0.1322  ?       ?       4.7502  1.3360 ?       ?      ?              ?         
1 1 1 -5  -15 29 o 5.2868  0.8086 0.0752  0.1175  -0.2366 0.1426  0.7337  0.2072  2.1598  1.0484 8.4138  1.2314 -6.254004      1.617298  
1 1 1 -5  -15 30 o 12.403  0.7632 1.5132  0.1807  2.3273  0.2886  0.9887  0.2317  15.058  0.9583 9.7481  1.1882 5.310319       1.526460  
1 1 1 -5  -15 31 f 8.4535  0.9771 0.7372  0.1652  0.7372  0.1652  ?       ?       8.4535  0.9771 ?       ?      ?              ?         
1 1 1 -5  -15 33 o 5.0758  1.7708 -1.0249 0.5379  -0.1150 0.9899  -1.4062 0.6408  6.2886  2.9684 3.8631  1.9316 2.425429       3.541526  
1 1 1 -5  -15 34 o 7.0861  2.9058 0.0000  0.0000  ?       ?       0.7208  0.6583  ?       ?      7.0861  2.9058 ?              ?         
1 1 1 -5  -14 1  o 58.325  1.7233 34.114  2.0091  33.515  2.7861  34.763  2.8999  57.794  2.4104 58.855  2.4636 -1.061211      3.446632  
1 1 1 -5  -14 2  o 90.436  2.6797 82.321  4.8411  80.009  6.6533  84.921  7.0571  89.100  3.7336 91.772  3.8449 -2.672409      5.359386  
1 1 1 -5  -14 3  o 29.995  0.9011 8.9754  0.5390  8.6370  0.7303  9.3804  0.7989  29.376  1.2431 30.613  1.3049 -1.236767      1.802198  
1 1 1 -5  -14 4  o 132.362 3.9527 178.141 10.464  177.681 14.765  178.605 14.831  132.193 5.5847 132.532 5.5951 -0.3391418     7.905324  
1 1 1 -5  -14 5  o 87.183  2.5814 76.549  4.5010  76.709  6.3884  76.391  6.3427  87.272  3.6600 87.094  3.6413 0.1782608      5.162855  
1 1 1 -5  -14 6  f 21.138  0.6616 4.4644  0.2795  4.6198  0.4051  4.3234  0.3860  21.489  0.9427 20.788  0.9284 0.7005615      1.323114  
1 1 1 -5  -14 7  o 82.571  2.4395 68.545  4.0251  66.959  5.5544  70.298  5.8412  81.574  3.4045 83.569  3.4948 -1.995407      4.878986  
1 1 1 -5  -14 8  o 32.361  0.9667 10.450  0.6243  10.952  0.9210  10.024  0.8491  33.076  1.3923 31.645  1.3416 1.431192       1.933487  
1 1 1 -5  -14 9  o 22.233  0.7011 4.8805  0.3090  4.4817  0.4054  5.4332  0.4773  21.165  0.9578 23.302  1.0242 -2.137688      1.402285  
1 1 1 -5  -14 10 o 124.530 3.7107 157.529 9.2385  155.016 12.855  160.213 13.286  123.520 5.2037 125.540 5.2914 -2.019867      7.421473  
1 1 1 -5  -14 11 o 47.637  1.4158 22.738  1.3486  23.155  1.9333  22.343  1.8820  48.061  2.0113 47.212  1.9931 0.8490982      2.831593  
1 1 1 -5  -14 12 o 26.166  0.8033 6.8403  0.4198  7.0664  0.6133  6.6408  0.5759  26.572  1.1539 25.760  1.1179 0.8119717      1.606604  
1 1 1 -5  -14 13 o 108.635 3.2336 119.565 7.0247  118.299 9.8392  120.882 10.032  108.055 4.5529 109.215 4.5930 -1.160500      6.467144  
1 1 1 -5  -14 14 o 51.039  1.5123 26.123  1.5427  26.717  2.2317  25.579  2.1349  51.592  2.1628 50.486  2.1144 1.106251       3.024632  
1 1 1 -5  -14 15 o 61.379  1.8200 37.865  2.2322  38.889  3.2413  36.941  3.0785  62.162  2.6071 60.595  2.5402 1.567253       3.640025  
1 1 1 -5  -14 16 o 34.804  1.0524 12.125  0.7318  12.496  1.0644  11.793  1.0078  35.306  1.5074 34.301  1.4691 1.005711       2.104883  
1 1 1 -5  -14 17 o 23.281  0.7588 5.3360  0.3494  6.0529  0.5458  4.8380  0.4549  24.582  1.1101 21.979  1.0348 2.602640       1.517594  
1 1 1 -5  -14 18 o 41.645  1.2493 17.432  1.0403  17.170  1.4501  17.710  1.4932  41.324  1.7545 41.965  1.7791 -0.6406937     2.498681  
1 1 1 -5  -14 19 o 44.197  1.9079 19.811  1.6836  20.492  2.4680  19.218  2.3026  44.893  2.7487 43.500  2.6466 1.392475       3.815751  
1 1 1 -5  -14 20 o 36.970  1.6431 13.458  1.1849  15.757  1.9524  12.118  1.4909  39.355  2.4805 34.585  2.1555 4.769676       3.286186  
1 1 1 -5  -14 21 o 13.786  0.8772 0.0000  0.0000  ?       ?       1.9057  0.2419  ?       ?      13.786  0.8772 ?              ?         
1 1 1 -5  -14 22 o 16.800  0.9525 0.0000  0.0000  ?       ?       2.8338  0.3200  ?       ?      16.800  0.9525 ?              ?         
1 1 1 -5  -14 23 o 5.2138  0.8249 0.3244  0.0925  0.4772  0.1162  0.0592  0.1530  6.8952  0.8423 3.5325  1.4187 3.362740       1.649858  
1 1 1 -5  -14 24 o 18.523  1.0014 0.0000  0.0000  ?       ?       3.4538  0.3710  ?       ?      18.523  1.0014 ?              ?         
1 1 1 -5  -14 26 o 8.3901  0.8311 0.7698  0.1253  1.0601  0.1731  0.4497  0.1817  10.262  0.8432 6.5185  1.4325 3.743187       1.662257  
1 1 1 -5  -14 27 o 18.553  0.8069 3.3951  0.2916  3.9315  0.4821  3.0858  0.3661  19.653  1.2266 17.453  1.0488 2.200169       1.613837  
1 1 1 -5  -14 28 o 13.203  0.6789 1.7694  0.1791  1.8680  0.2539  1.6717  0.2526  13.574  0.9353 12.832  0.9843 0.7426968      1.357775  
1 1 1 -5  -14 29 o 3.3572  0.9228 0.0434  0.1032  0.1588  0.1255  -0.1965 0.1810  4.0130  1.3358 2.7014  1.2734 1.311655       1.845543  
1 1 1 -5  -14 30 o 7.4863  1.4050 0.0000  0.0000  ?       ?       0.6067  0.2026  ?       ?      7.4863  1.4050 ?              ?         
1 1 1 -5  -14 31 o 8.4283  3.0715 0.0000  0.0000  ?       ?       0.8955  0.6727  ?       ?      8.4283  3.0715 ?              ?         
1 1 1 -5  -14 32 o 2.3925  0.8287 -0.2627 0.1145  -0.2548 0.1353  -0.2827 0.2147  2.0194  0.9894 2.7657  1.3296 -0.7463584     1.657371  
1 1 1 -5  -14 33 o 3.9564  1.0377 -0.0920 0.1276  -0.3048 0.1534  0.3870  0.2301  2.1040  1.0363 5.8088  1.7981 -3.704759      2.075332  
1 1 1 -5  -14 34 o 3.9096  1.0684 -0.0708 0.1347  -0.2779 0.1647  0.3491  0.2345  2.2773  1.1106 5.5419  1.8255 -3.264602      2.136776  
1 1 1 -5  -14 35 o 7.2970  2.2827 0.3939  0.5716  2.0412  1.1577  -0.1372 0.6574  9.3627  3.8488 5.2313  2.4555 4.131413       4.565380  
1 1 1 -5  -13 1  o 76.904  3.2266 59.539  4.9491  62.510  7.3353  57.056  6.7052  78.641  4.6638 75.167  4.4602 3.474792       6.453237  
1 1 1 -5  -13 2  o 105.555 4.4628 113.488 9.4198  112.304 13.175  114.725 13.473  105.005 6.2734 106.107 6.3490 -1.102089      8.925546  
1 1 1 -5  -13 3  o 28.707  1.2296 8.2453  0.7057  8.5116  1.0157  7.9969  0.9811  29.155  1.7420 28.259  1.7358 0.8951550      2.459170  
1 1 1 -5  -13 4  o 80.427  2.3741 64.947  3.8161  63.523  5.2783  66.507  5.5236  79.508  3.3193 81.345  3.3951 -1.836952      4.748157  
1 1 1 -5  -13 5  o 125.274 3.7175 158.758 9.3108  161.335 13.382  156.339 12.963  126.247 5.2998 124.300 5.2145 1.946419       7.434988  
1 1 1 -5  -13 6  o 57.462  1.6948 33.090  1.9472  32.620  2.7152  33.587  2.7941  57.043  2.3800 57.881  2.4136 -0.8378448     3.389689  
1 1 1 -5  -13 7  o 104.245 3.0894 109.597 6.4406  109.009 9.0536  110.199 9.1643  103.965 4.3542 104.524 4.3838 -0.5597610     6.178706  
1 1 1 -5  -13 8  o 44.434  1.3175 19.773  1.1707  19.995  1.6674  19.558  1.6441  44.679  1.8660 44.189  1.8604 0.4903908      2.634911  
1 1 1 -5  -13 9  o 27.528  0.8362 7.5507  0.4586  7.2368  0.6173  7.9376  0.6852  26.893  1.1477 28.164  1.2164 -1.271009      1.672352  
1 1 1 -5  -13 10 o 35.396  1.4892 12.543  1.0542  12.543  1.0542  ?       ?       35.396  1.4892 ?       ?      ?              ?         
1 1 1 -5  -13 11 o 117.547 3.4938 139.831 8.2064  143.520 11.913  136.500 11.321  119.001 5.0054 116.093 4.8757 2.907722       6.987609  
1 1 1 -5  -13 12 o 23.643  1.0504 0.0000  0.0000  ?       ?       5.5932  0.4967  ?       ?      23.643  1.0504 ?              ?         
1 1 1 -5  -13 13 o 18.637  0.6298 3.4582  0.2337  3.3095  0.3134  3.6443  0.3507  18.188  0.8616 19.085  0.9187 -0.8972416     1.259533  
1 1 1 -5  -13 14 o 39.868  1.1877 15.879  0.9451  16.548  1.3911  15.306  1.2880  40.645  1.7112 39.092  1.6475 1.553295       2.375395  
1 1 1 -5  -13 15 o 87.866  2.6055 77.916  4.5778  77.005  6.3988  78.871  6.5520  87.345  3.6630 88.387  3.7064 -1.042114      5.211032  
1 1 1 -5  -13 16 o 18.099  0.6442 3.2665  0.2324  3.1473  0.3135  3.4118  0.3462  17.735  0.8839 18.464  0.9375 -0.7292824     1.288487  
1 1 1 -5  -13 17 o 62.936  1.8690 39.901  2.3525  39.853  3.3256  39.949  3.3283  62.898  2.6437 62.974  2.6426 -0.7579803E-01 3.737985  
1 1 1 -5  -13 18 o 50.328  1.5010 25.480  1.5108  25.603  2.1458  25.359  2.1277  50.449  2.1267 50.208  2.1188 0.2404022      3.002054  
1 1 1 -5  -13 19 o 35.312  1.0766 12.508  0.7597  12.208  1.0499  12.837  1.1008  34.870  1.5054 35.754  1.5394 -0.8839798     2.153161  
1 1 1 -5  -13 20 o 13.225  0.6035 1.7455  0.1590  1.6830  0.2141  1.8225  0.2375  12.963  0.8257 13.488  0.8803 -0.5252256     1.206941  
1 1 1 -5  -13 21 o 5.7415  1.4936 0.2790  0.1580  -0.0014 0.5581  0.3035  0.1647  6.0769  2.5945 5.4062  1.4806 0.6707463      2.987239  
1 1 1 -5  -13 22 o 15.626  1.3589 2.4753  0.4131  2.4728  0.6658  2.4768  0.5268  15.595  2.1346 15.656  1.6822 -0.6181335E-01 2.717765  
1 1 1 -5  -13 23 o 22.252  0.7673 4.9211  0.3389  5.4465  0.5199  4.5331  0.4468  23.269  1.1173 21.235  1.0519 2.033508       1.534548  
1 1 1 -5  -13 24 o 18.870  0.9742 0.0000  0.0000  ?       ?       3.5808  0.3677  ?       ?      18.870  0.9742 ?              ?         
1 1 1 -5  -13 26 o 19.194  0.7524 3.7145  0.2885  3.4826  0.4024  3.9597  0.4139  18.575  1.0833 19.813  1.0444 -1.238003      1.504786  
1 1 1 -5  -13 28 o 4.7845  0.9993 0.2486  0.1042  0.3015  0.1285  0.1468  0.1782  5.3322  1.2294 4.2367  1.5756 1.095466       1.998531  
1 1 1 -5  -13 29 o 5.7497  0.9166 0.3745  0.1112  0.5513  0.1474  0.1413  0.1693  7.3652  1.0006 4.1341  1.5360 3.231085       1.833207  
1 1 1 -5  -13 30 o 3.9880  1.5310 0.0000  0.0000  ?       ?       0.1227  0.1720  ?       ?      3.9880  1.5310 ?              ?         
1 1 1 -5  -13 31 o 3.5175  1.3112 -0.3329 0.1367  -0.3211 0.1394  -0.6287 0.6991  1.9269  0.9559 5.1081  2.4420 -3.181253      2.622452  
1 1 1 -5  -13 32 o 2.9542  0.9539 -0.0887 0.1143  -0.1095 0.1367  -0.0401 0.2087  2.4689  1.1475 3.4395  1.5242 -0.9705997     1.907840  
1 1 1 -5  -13 33 o 1.9366  0.9591 -0.3086 0.1389  -0.3086 0.1389  ?       ?       1.9366  0.9591 ?       ?      ?              ?         
1 1 1 -5  -13 34 o 5.6929  1.1228 0.3459  0.1283  0.2698  0.1575  0.4957  0.2210  4.8915  1.4823 6.4944  1.6870 -1.602928      2.245656  
1 1 1 -5  -13 35 o 3.6802  1.6059 0.0000  0.0000  ?       ?       0.0161  0.2227  ?       ?      3.6802  1.6059 ?              ?         
1 1 1 -5  -12 1  o 79.909  2.3551 64.094  3.7624  63.083  5.2338  65.175  5.4124  79.260  3.3017 80.557  3.3593 -1.297745      4.710228  
1 1 1 -5  -12 2  o 85.546  2.5257 73.485  4.3194  74.833  6.2211  72.231  6.0018  86.299  3.6044 84.793  3.5391 1.506233       5.051414  
1 1 1 -5  -12 3  o 122.353 3.6237 150.843 8.8546  155.992 12.949  146.320 12.135  124.292 5.2090 120.414 5.0391 3.877571       7.247471  
1 1 1 -5  -12 4  o 84.080  2.4803 70.851  4.1640  73.514  6.1038  68.533  5.6950  85.548  3.5674 82.611  3.4469 2.936844       4.960591  
1 1 1 -5  -12 5  o 19.640  0.6181 3.8482  0.2422  3.7188  0.3293  4.0007  0.3576  19.282  0.8539 19.999  0.8939 -0.7172909     1.236240  
1 1 1 -5  -12 6  o 111.511 3.2965 125.294 7.3512  124.340 10.310  126.280 10.485  111.084 4.6406 111.939 4.6832 -0.8551636     6.592996  
1 1 1 -5  -12 7  o 117.578 3.4817 139.316 8.1807  142.927 11.861  136.039 11.298  119.018 4.9830 116.139 4.8639 2.878571       6.963365  
1 1 1 -5  -12 8  o 121.292 5.1299 149.863 12.435  146.593 17.193  153.451 18.007  119.933 7.1676 122.650 7.3410 -2.716805      10.25982  
1 1 1 -5  -12 9  o 94.945  3.9861 91.092  7.5584  94.313  11.053  88.262  10.359  96.501  5.7269 93.390  5.5461 3.110336       7.972260  
1 1 1 -5  -12 10 f 81.819  3.4344 66.940  5.5762  72.820  8.5519  62.590  7.3547  84.883  5.0375 78.754  4.6694 6.129326       6.868711  
1 1 1 -5  -12 11 o 31.309  1.3160 9.8182  0.8240  9.7863  1.1585  9.8508  1.1723  31.258  1.8532 31.361  1.8690 -0.1024818     2.631999  
1 1 1 -5  -12 12 o 52.883  1.5669 28.035  1.6573  27.909  2.3359  28.163  2.3516  52.764  2.2136 53.003  2.2184 -0.2391052     3.133854  
1 1 1 -5  -12 13 o 101.427 3.0060 103.658 6.0878  107.572 8.9221  100.248 8.3276  103.198 4.3228 99.656  4.1782 3.542168       6.011989  
1 1 1 -5  -12 14 f 30.033  0.9131 9.0226  0.5482  8.8605  0.7606  9.1979  0.7907  29.752  1.2781 30.313  1.3043 -0.5604744     1.826154  
1 1 1 -5  -12 15 o 54.129  1.6021 29.336  1.7320  30.321  2.5307  28.468  2.3755  54.980  2.3015 53.278  2.2294 1.701771       3.204185  
1 1 1 -5  -12 16 o 47.201  1.4040 22.292  1.3233  23.096  1.9391  21.592  1.8103  47.994  2.0202 46.409  1.9504 1.584877       2.808079  
1 1 1 -5  -12 17 o 87.613  2.6061 77.649  4.5655  78.733  6.5451  76.622  6.3715  88.201  3.7103 87.025  3.6608 1.176392       5.212261  
1 1 1 -5  -12 18 o 77.776  2.3146 61.173  3.6002  61.521  5.1235  60.834  5.0601  77.991  3.2847 77.560  3.2620 0.4310303      4.629235  
1 1 1 -5  -12 19 o 35.525  1.0852 12.657  0.7708  12.811  1.1078  12.513  1.0730  35.733  1.5502 35.317  1.5191 0.4165077      2.170429  
1 1 1 -5  -12 20 o 36.926  1.1296 13.655  0.8320  14.288  1.2314  13.123  1.1286  37.707  1.6328 36.144  1.5613 1.562550       2.259144  
1 1 1 -5  -12 21 f 16.317  0.6507 2.6095  0.2100  3.1169  0.3272  2.2543  0.2738  17.636  0.9277 14.999  0.9127 2.636933       1.301402  
1 1 1 -5  -12 22 o 18.913  0.7008 3.5764  0.2637  3.6958  0.3966  3.4818  0.3530  19.193  1.0332 18.634  0.9471 0.5591183      1.401604  
1 1 1 -5  -12 23 o 13.376  2.6791 1.9016  0.6914  1.9016  0.6914  ?       ?       13.376  2.6791 ?       ?      ?              ?         
1 1 1 -5  -12 24 o 8.8373  1.9935 0.8236  0.4156  0.3321  0.7148  1.0746  0.5109  7.6564  3.0699 10.018  2.5440 -2.361713      3.986987  
1 1 1 -5  -12 25 o 24.606  0.8665 6.0853  0.4231  6.3377  0.6450  5.8947  0.5605  25.039  1.2881 24.173  1.1594 0.8664322      1.733037  
1 1 1 -5  -12 26 o 19.109  1.0577 0.0000  0.0000  ?       ?       3.6838  0.4042  ?       ?      19.109  1.0577 ?              ?         
1 1 1 -5  -12 27 o 10.849  0.8621 1.1854  0.1871  1.1854  0.1871  ?       ?       10.849  0.8621 ?       ?      ?              ?         
1 1 1 -5  -12 28 o 4.8395  0.9700 0.2560  0.1011  0.3172  0.1270  0.1500  0.1671  5.4807  1.1915 4.1983  1.5309 1.282419       1.939933  
1 1 1 -5  -12 29 o 7.7548  0.7662 0.5749  0.1142  0.4840  0.1399  0.7570  0.1979  6.8999  1.0137 8.6096  1.1493 -1.709624      1.532482  
1 1 1 -5  -12 30 o 7.3991  0.8269 0.5262  0.1153  0.4081  0.1415  0.7589  0.1986  6.2042  1.1829 8.5940  1.1556 -2.389783      1.653720  
1 1 1 -5  -12 32 o 14.886  0.7765 2.2731  0.2296  2.6536  0.3468  1.9759  0.3064  15.988  1.0845 13.784  1.1116 2.204547       1.553002  
1 1 1 -5  -12 34 f 5.7637  1.4215 0.3751  0.1630  0.3751  0.1630  ?       ?       5.7637  1.4215 ?       ?      ?              ?         
1 1 1 -5  -12 35 o 5.6123  1.7115 0.0000  0.0000  ?       ?       0.3744  0.2096  ?       ?      5.6123  1.7115 ?              ?         
1 1 1 -5  -11 1  o 36.116  1.0707 12.999  0.7709  12.437  1.0411  13.682  1.1468  35.254  1.4766 36.977  1.5508 -1.722527      2.141307  
1 1 1 -5  -11 2  o 79.485  2.3509 63.288  3.7341  65.200  5.4183  61.559  5.1533  80.624  3.3602 78.345  3.2888 2.278595       4.701861  
1 1 1 -5  -11 3  o 169.931 5.0518 292.230 17.154  300.045 24.888  285.158 23.677  172.065 7.2322 167.796 7.0552 4.269318       10.10352  
1 1 1 -5  -11 4  o 94.657  2.7884 89.951  5.2787  90.184  7.4813  89.719  7.4494  94.779  3.9467 94.535  3.9400 0.2437973      5.576726  
1 1 1 -5  -11 5  o 69.538  2.0449 48.457  2.8439  48.475  4.0205  48.438  4.0233  69.551  2.8903 69.524  2.8934 0.2665710E-01  4.089728  
1 1 1 -5  -11 6  o 105.569 3.1119 111.815 6.5617  115.467 9.5801  108.588 9.0058  107.182 4.4691 103.956 4.3315 3.225616       6.223761  
1 1 1 -5  -11 7  o 178.527 5.3144 323.525 18.975  322.595 26.750  324.467 26.920  178.273 7.5026 178.780 7.5288 -0.5072937     10.62885  
1 1 1 -5  -11 8  o 50.087  1.4798 25.029  1.4781  24.004  2.0016  26.258  2.1921  48.964  2.0439 51.209  2.1404 -2.244682      2.959547  
1 1 1 -5  -11 9  o 67.021  1.9767 45.011  2.6488  45.786  3.8051  44.282  3.6894  67.579  2.8153 66.462  2.7756 1.116676       3.953453  
1 1 1 -5  -11 10 o 85.549  2.5256 73.489  4.3200  72.388  6.0221  74.655  6.2006  84.892  3.5469 86.206  3.5964 -1.313866      5.051187  
1 1 1 -5  -11 11 o 38.832  1.1580 15.071  0.8983  15.590  1.3085  14.608  1.2356  39.463  1.6578 38.202  1.6172 1.261864       2.315938  
1 1 1 -5  -11 12 o 66.788  1.9712 44.751  2.6330  44.944  3.7385  44.561  3.7088  66.931  2.7928 66.646  2.7825 0.2854614      3.942327  
1 1 1 -5  -11 13 o 100.493 4.2402 102.600 8.5139  105.447 12.376  100.041 11.731  101.792 6.0791 99.195  5.9129 2.596924       8.480472  
1 1 1 -5  -11 14 o 63.751  2.6676 40.841  3.3942  39.411  4.6253  42.510  4.9964  62.554  3.6970 64.947  3.8465 -2.392986      5.335164  
1 1 1 -5  -11 15 o 36.547  1.1188 13.323  0.8149  13.982  1.2149  12.784  1.0986  37.364  1.6258 35.731  1.5374 1.632759       2.237551  
1 1 1 -5  -11 16 o 78.955  2.3405 62.711  3.6948  61.637  5.1472  63.854  5.3069  78.261  3.2885 79.650  3.3314 -1.388275      4.681077  
1 1 1 -5  -11 17 o 73.397  2.6547 55.004  3.7432  56.771  4.7257  52.030  6.1324  75.099  3.1463 71.696  4.2767 3.403526       5.309341  
1 1 1 -5  -11 18 o 31.608  0.9861 10.008  0.6233  9.9155  0.8805  10.101  0.8826  31.461  1.3994 31.755  1.3897 -0.2937603     1.972182  
1 1 1 -5  -11 19 o 40.800  1.2356 16.656  1.0060  17.389  1.4829  16.030  1.3693  41.627  1.7812 39.973  1.7128 1.653736       2.471112  
1 1 1 -5  -11 20 o 12.948  0.6312 1.6609  0.1623  1.8248  0.2482  1.5384  0.2145  13.499  0.9193 12.396  0.8651 1.103378       1.262322  
1 1 1 -5  -11 21 o 69.414  2.0839 48.984  2.8909  47.851  3.9948  50.229  4.1887  68.587  2.9122 70.241  2.9817 -1.654846      4.167881  
1 1 1 -5  -11 22 o 41.338  1.2613 17.143  1.0380  18.203  1.5606  16.302  1.3901  42.467  1.8374 40.210  1.7285 2.257156       2.522681  
1 1 1 -5  -11 23 f 32.290  1.0163 10.503  0.6561  10.462  0.9370  10.543  0.9191  32.224  1.4539 32.355  1.4203 -0.1308022     2.032519  
1 1 1 -5  -11 24 o 39.143  1.2145 15.517  0.9502  14.996  1.3169  16.082  1.3725  38.460  1.7120 39.826  1.7231 -1.365410      2.429035  
1 1 1 -5  -11 25 f 10.282  2.0347 0.9540  0.4261  1.7830  0.7685  0.5860  0.5121  12.762  3.0486 7.8023  2.6955 4.959188       4.069307  
1 1 1 -5  -11 26 o 19.326  1.5902 3.9719  0.5927  2.8746  0.8544  4.9900  0.8229  16.577  2.5770 22.074  1.8640 -5.496706      3.180473  
1 1 1 -5  -11 27 o 9.1045  0.6911 0.8490  0.1237  0.9789  0.1702  0.7031  0.1803  9.8637  0.8626 8.3452  1.0800 1.518504       1.382241  
1 1 1 -5  -11 28 o 3.0836  1.3549 0.0000  0.0000  ?       ?       -0.0377 0.1608  ?       ?      3.0836  1.3549 ?              ?         
1 1 1 -5  -11 29 o 3.8171  1.5035 0.0000  0.0000  ?       ?       0.0916  0.1684  ?       ?      3.8171  1.5035 ?              ?         
1 1 1 -5  -11 30 o 7.8103  0.8711 0.6614  0.1261  0.8883  0.1762  0.4229  0.1806  9.3532  0.9419 6.2675  1.4656 3.085632       1.742181  
1 1 1 -5  -11 31 o 6.7983  1.0770 0.4766  0.1464  0.4766  0.1464  ?       ?       6.7983  1.0770 ?       ?      ?              ?         
1 1 1 -5  -11 32 o 10.175  0.9630 1.0633  0.1960  1.0633  0.1960  ?       ?       10.175  0.9630 ?       ?      ?              ?         
1 1 1 -5  -11 33 o 3.1641  1.4429 0.0000  0.0000  ?       ?       -0.1035 0.2037  ?       ?      3.1641  1.4429 ?              ?         
1 1 1 -5  -11 34 o 7.0758  0.9855 0.5634  0.1319  0.6110  0.1678  0.4868  0.2131  7.6349  1.0991 6.5168  1.6361 1.118163       1.971038  
1 1 1 -5  -11 35 o 3.8126  1.4485 0.1282  0.1526  0.1282  0.1526  ?       ?       3.8126  1.4485 ?       ?      ?              ?         
1 1 1 -5  -10 1  o 46.418  1.9338 21.534  1.7922  20.807  2.4494  22.372  2.6293  45.578  2.6870 47.259  2.7818 -1.680481      3.867645  
1 1 1 -5  -10 2  o 92.268  3.8530 85.530  7.1019  88.262  10.351  83.099  9.7621  93.651  5.5264 90.886  5.3705 2.764633       7.706084  
1 1 1 -5  -10 3  o 157.557 6.6487 252.603 20.951  252.120 29.577  253.089 29.682  157.408 9.3949 157.706 9.4105 -0.2974243     13.29742  
1 1 1 -5  -10 4  o 38.562  1.6114 14.885  1.2428  14.829  1.7515  14.942  1.7636  38.489  2.2754 38.635  2.2824 -0.1461830     3.222868  
1 1 1 -5  -10 5  o 146.544 6.1683 217.910 18.076  220.172 25.817  215.734 25.317  147.279 8.7647 145.808 8.6816 1.471298       12.33651  
1 1 1 -5  -10 6  o 37.076  1.5565 13.731  1.1523  13.280  1.5765  14.248  1.6886  36.424  2.1640 37.727  2.2379 -1.303143      3.113082  
1 1 1 -5  -10 7  o 98.566  2.9045 97.194  5.7111  93.450  7.7518  101.640 8.4463  96.503  4.0163 100.628 4.1968 -4.124084      5.808980  
1 1 1 -5  -10 8  o 62.673  1.8448 39.338  2.3123  39.166  3.2592  39.513  3.2812  62.534  2.6059 62.811  2.6120 -0.2767296     3.689627  
1 1 1 -5  -10 9  o 83.101  2.4451 69.244  4.0631  68.516  5.6856  70.004  5.8086  82.656  3.4393 83.546  3.4763 -0.8898087     4.890134  
1 1 1 -5  -10 10 o 69.336  2.0439 48.181  2.8343  47.941  3.9965  48.423  4.0201  69.162  2.8892 69.509  2.8918 -0.3467789     4.087815  
1 1 1 -5  -10 11 o 93.176  2.7485 87.204  5.1205  86.052  7.1451  88.420  7.3419  92.546  3.8603 93.805  3.9134 -1.258362      5.496954  
1 1 1 -5  -10 12 o 132.981 3.9473 178.195 10.469  170.797 14.184  187.050 15.517  129.992 5.4558 135.969 5.7062 -5.976395      7.894679  
1 1 1 -5  -10 13 o 51.064  1.5138 26.113  1.5454  26.467  2.2217  25.781  2.1511  51.398  2.1613 50.729  2.1202 0.6682968      3.027597  
1 1 1 -5  -10 14 o 54.122  1.6027 29.217  1.7282  27.800  2.3252  30.966  2.5832  52.666  2.2075 55.577  2.3240 -2.910934      3.205317  
1 1 1 -5  -10 15 o 62.151  1.8478 38.764  2.2968  38.540  3.2339  38.993  3.2625  61.970  2.6092 62.332  2.6171 -0.3621635     3.695525  
1 1 1 -5  -10 16 o 111.798 4.7596 128.277 10.642  127.876 15.006  128.682 15.095  111.626 6.7216 111.970 6.7406 -0.3434753     9.519258  
1 1 1 -5  -10 17 o 72.650  3.0568 53.312  4.4391  54.587  6.4075  52.134  6.1558  73.479  4.3601 71.822  4.2854 1.656364       6.113540  
1 1 1 -5  -10 18 o 22.728  1.0940 5.1702  0.4973  5.1702  0.4973  ?       ?       22.728  1.0940 ?       ?      ?              ?         
1 1 1 -5  -10 19 o 22.447  0.7737 4.8860  0.3398  5.8106  0.5553  4.3327  0.4296  24.090  1.1526 20.804  1.0324 3.285221       1.547372  
1 1 1 -5  -10 20 o 63.532  1.8941 40.718  2.4067  40.792  3.4126  40.645  3.3946  63.588  2.6834 63.476  2.6739 0.1125183      3.788166  
1 1 1 -5  -10 21 o 83.877  2.5257 71.942  4.2367  71.488  5.9603  72.405  6.0235  83.613  3.5642 84.140  3.5794 -0.5269012     5.051316  
1 1 1 -5  -10 22 o 48.923  1.4820 24.137  1.4482  23.234  1.9865  25.162  2.1156  47.955  2.0712 49.892  2.1202 -1.936932      2.964025  
1 1 1 -5  -10 23 o 42.853  1.3167 18.562  1.1283  18.493  1.6087  18.628  1.5830  42.770  1.8806 42.935  1.8434 -0.1652641     2.633418  
1 1 1 -5  -10 24 o 13.064  0.6696 1.7080  0.1747  1.8067  0.2557  1.6217  0.2392  13.416  0.9530 12.711  0.9408 0.7048397      1.339148  
1 1 1 -5  -10 25 o 3.8456  1.4808 0.0000  0.0000  ?       ?       0.0986  0.1612  ?       ?      3.8456  1.4808 ?              ?         
1 1 1 -5  -10 26 o 16.678  0.9548 0.0000  0.0000  ?       ?       2.7984  0.3185  ?       ?      16.678  0.9548 ?              ?         
1 1 1 -5  -10 27 o 6.5592  1.9942 -0.0546 0.4989  -0.8221 0.8520  0.3459  0.6154  5.8969  2.7748 7.2215  2.8649 -1.324585      3.988387  
1 1 1 -5  -10 28 o 28.669  1.0197 8.3908  0.5796  8.3626  0.8782  8.4126  0.7716  28.588  1.5359 28.751  1.3418 -0.1627846     2.039464  
1 1 1 -5  -10 29 o 16.967  0.7361 2.9176  0.2494  2.6973  0.3462  3.1554  0.3596  16.297  1.0621 17.637  1.0195 -1.340252      1.472220  
1 1 1 -5  -10 30 o 10.893  0.7133 1.2038  0.1549  1.1776  0.2102  1.2351  0.2292  10.768  0.9760 11.017  1.0404 -0.2484417     1.426517  
1 1 1 -5  -10 31 o 4.7076  1.1342 0.2188  0.1246  0.2011  0.1568  0.2493  0.2054  4.4535  1.4928 4.9617  1.7078 -0.5081840     2.268312  
1 1 1 -5  -10 32 o 9.0692  0.8473 0.8760  0.1494  1.0053  0.2003  0.7142  0.2241  9.8904  1.0127 8.2481  1.3587 1.642350       1.694561  
1 1 1 -5  -10 33 o 2.8959  0.9196 -0.1390 0.1260  0.0513  0.1601  -0.4483 0.2042  3.4485  1.4263 2.3434  1.1612 1.105095       1.839189  
1 1 1 -5  -10 34 o 8.6313  0.9189 0.6295  0.1371  0.2892  0.1605  1.5472  0.2635  5.0963  1.4846 12.166  1.0831 -7.070013      1.837704  
1 1 1 -5  -10 35 o 6.4086  1.0348 0.4348  0.1266  0.3451  0.1579  0.5961  0.2119  5.5423  1.4188 7.2749  1.5069 -1.732608      2.069693  
1 1 1 -5  -10 36 o 6.4506  1.0669 0.4374  0.1345  0.2854  0.1670  0.7180  0.2270  4.9796  1.5298 7.9215  1.4874 -2.941926      2.133706  
1 1 1 -5  -9  1  o 84.687  2.4883 71.846  4.2141  72.452  6.0107  71.260  5.9100  85.037  3.5342 84.336  3.5038 0.7012405      4.976665  
1 1 1 -5  -9  2  o 72.566  2.1330 52.711  3.0950  53.414  4.4360  52.044  4.3202  73.037  3.0368 72.096  2.9962 0.9412994      4.266069  
1 1 1 -5  -9  3  o 127.583 3.7575 163.389 9.5874  162.503 13.481  164.296 13.638  127.235 5.2975 127.932 5.3302 -0.6970139     7.514982  
1 1 1 -5  -9  4  o 298.842 8.9507 912.077 53.492  920.128 76.301  904.296 75.012  300.112 12.712 297.572 12.604 2.539825       17.90137  
1 1 1 -5  -9  5  o 154.798 4.5670 240.964 14.139  242.449 20.119  239.516 19.873  155.267 6.4790 154.330 6.4385 0.9364929      9.134094  
1 1 1 -5  -9  6  o 37.207  1.5656 0.0000  0.0000  ?       ?       13.849  1.1650  ?       ?      37.207  1.5656 ?              ?         
1 1 1 -5  -9  7  o 124.509 3.6683 155.648 9.1341  154.492 12.819  156.841 13.019  124.042 5.1670 124.977 5.2085 -0.9353638     7.336645  
1 1 1 -5  -9  8  o 123.444 3.6412 153.058 8.9890  154.433 12.809  151.723 12.618  123.989 5.1652 122.899 5.1336 1.089508       7.282403  
1 1 1 -5  -9  9  o 40.320  1.7003 16.265  1.3704  16.596  1.9766  15.958  1.9016  40.714  2.4274 39.926  2.3814 0.7886162      3.400530  
1 1 1 -5  -9  10 o 45.738  1.9317 19.518  1.6711  25.462  3.0166  16.886  2.0073  50.410  2.9920 41.065  2.4440 9.344521       3.863357  
1 1 1 -5  -9  11 o 57.292  1.6955 32.799  1.9397  31.664  2.6543  34.099  2.8417  56.233  2.3601 58.351  2.4350 -2.118782      3.391071  
1 1 1 -5  -9  12 o 117.455 3.4711 138.926 8.1538  138.421 11.491  139.438 11.571  117.242 4.9008 117.669 4.9169 -0.4275055     6.942148  
1 1 1 -5  -9  13 o 105.247 3.1135 111.529 6.5536  111.732 9.2918  111.327 9.2447  105.341 4.4103 105.152 4.3959 0.1883926      6.226947  
1 1 1 -5  -9  14 o 212.443 8.1491 464.480 31.524  501.498 58.911  449.627 37.316  216.122 13.629 208.763 8.9374 7.358948       16.29820  
1 1 1 -5  -9  15 o 18.761  1.0069 0.0000  0.0000  ?       ?       3.5216  0.3778  ?       ?      18.761  1.0069 ?              ?         
1 1 1 -5  -9  16 o 62.948  1.8616 39.764  2.3434  39.401  3.2842  40.142  3.3448  62.655  2.6208 63.240  2.6446 -0.5845413     3.723223  
1 1 1 -5  -9  17 o 35.418  1.5368 12.562  1.0886  12.562  1.0886  ?       ?       35.418  1.5368 ?       ?      ?              ?         
1 1 1 -5  -9  18 o 30.608  1.2963 9.3861  0.7934  9.3426  1.1118  9.4313  1.1327  30.536  1.8204 30.679  1.8461 -0.1438313     2.592659  
1 1 1 -5  -9  19 o 18.963  0.7893 3.6011  0.2959  3.5918  0.4541  3.6079  0.3901  18.941  1.1986 18.986  1.0273 -0.4541206E-01 1.578623  
1 1 1 -5  -9  20 o 62.819  1.8730 39.457  2.3397  37.111  3.1133  42.500  3.5464  60.705  2.5643 64.933  2.7308 -4.227436      3.746057  
1 1 1 -5  -9  21 o 23.780  1.2675 5.6688  0.6028  5.6688  0.6028  ?       ?       23.780  1.2675 ?       ?      ?              ?         
1 1 1 -5  -9  22 o 29.610  0.9657 8.8012  0.5717  8.5314  0.8056  9.0751  0.8116  29.151  1.3817 30.068  1.3496 -0.9173164     1.931474  
1 1 1 -5  -9  23 f 31.422  1.0249 9.9369  0.6433  9.8345  0.9304  10.031  0.8905  31.262  1.4880 31.582  1.4098 -0.3204689     2.049824  
1 1 1 -5  -9  24 o 17.986  1.0808 3.2490  0.3888  3.2490  0.3888  ?       ?       17.986  1.0808 ?       ?      ?              ?         
1 1 1 -5  -9  25 o 18.510  1.0581 0.0000  0.0000  ?       ?       3.4448  0.3917  ?       ?      18.510  1.0581 ?              ?         
1 1 1 -5  -9  26 o 17.881  0.7453 3.2231  0.2662  3.1583  0.3840  3.2831  0.3694  17.704  1.0844 18.058  1.0228 -0.3538704     1.490690  
1 1 1 -5  -9  27 o 9.9283  0.9491 0.9927  0.1885  0.9927  0.1885  ?       ?       9.9283  0.9491 ?       ?      ?              ?         
1 1 1 -5  -9  28 o 13.087  1.8263 2.1513  0.6145  -0.7219 0.9811  4.0065  0.7883  6.5357  3.0517 19.638  2.0071 -13.10255      3.652558  
1 1 1 -5  -9  30 o 11.492  0.7497 1.3299  0.1702  1.2552  0.2216  1.4375  0.2659  11.115  0.9967 11.870  1.1202 -0.7550440     1.499469  
1 1 1 -5  -9  31 o 16.855  0.8262 2.9143  0.2727  2.8330  0.3496  3.0408  0.4357  16.609  1.0523 17.102  1.2739 -0.4938965     1.652364  
1 1 1 -5  -9  32 o 12.616  0.8597 1.3954  0.1957  2.7883  0.3600  0.8108  0.2332  16.434  1.0953 8.7980  1.3254 7.635840       1.719424  
1 1 1 -5  -9  33 f 10.496  0.8204 1.1545  0.1716  1.1997  0.2358  1.1037  0.2500  10.738  1.0980 10.253  1.2192 0.4848814      1.640790  
1 1 1 -5  -9  34 o 5.7063  1.1208 0.3434  0.1353  0.2203  0.1747  0.5279  0.2139  4.5903  1.5757 6.8223  1.5945 -2.231991      2.241699  
1 1 1 -5  -9  35 o 5.7846  1.6932 0.0000  0.0000  ?       ?       0.3856  0.2083  ?       ?      5.7846  1.6932 ?              ?         
1 1 1 -5  -8  1  o 221.445 6.5713 495.118 29.102  497.293 41.392  492.991 40.926  221.918 9.3259 220.971 9.2605 0.9470825      13.14263  
1 1 1 -5  -8  2  o 194.341 5.7377 380.246 22.298  384.839 31.899  375.858 31.181  195.481 8.1590 193.202 8.0695 2.279434       11.47546  
1 1 1 -5  -8  3  o 337.243 10.095 1160.71 68.066  1142.97 94.742  1179.65 97.853  334.639 14.156 339.848 14.397 -5.209015      20.19037  
1 1 1 -5  -8  4  o 150.035 4.4277 225.740 13.274  232.132 19.269  219.967 18.313  152.047 6.3367 148.023 6.1858 4.023514       8.855349  
1 1 1 -5  -8  5  o 223.135 6.6069 500.088 29.376  476.700 39.554  528.855 43.868  217.397 9.0972 228.874 9.5835 -11.47630      13.21379  
1 1 1 -5  -8  6  o 87.791  2.5816 77.178  4.5326  76.660  6.3668  77.711  6.4542  87.492  3.6385 88.089  3.6634 -0.5971146     5.163276  
1 1 1 -5  -8  7  o 173.493 5.1401 302.751 17.831  298.853 24.884  306.865 25.563  172.353 7.2188 174.634 7.3191 -2.280457      10.28011  
1 1 1 -5  -8  8  o 238.786 7.0927 576.321 33.821  558.230 46.316  596.990 49.504  234.829 9.8616 242.743 10.197 -7.913925      14.18539  
1 1 1 -5  -8  9  o 205.039 6.0766 424.848 24.916  421.276 34.936  428.545 35.546  204.172 8.5555 205.907 8.6315 -1.734894      12.15320  
1 1 1 -5  -8  10 o 61.081  1.8039 37.326  2.2023  38.041  3.1802  36.668  3.0529  61.641  2.5796 60.520  2.5222 1.121098       3.607733  
1 1 1 -5  -8  11 o 211.427 6.3059 454.384 26.660  459.622 38.118  449.369 37.302  212.601 8.9646 210.253 8.8708 2.348297       12.61170  
1 1 1 -5  -8  12 o 135.610 5.7188 185.681 15.437  197.985 23.235  175.960 20.654  139.545 8.3254 131.676 7.8426 7.868698       11.43764  
1 1 1 -5  -8  13 o 50.170  2.1212 25.004  2.1139  23.365  2.7987  27.181  3.2255  48.278  2.8986 52.062  3.0978 -3.784512      4.242379  
1 1 1 -5  -8  14 o 78.481  3.2757 0.0000  0.0000  ?       ?       61.830  5.1415  ?       ?      78.481  3.2757 ?              ?         
1 1 1 -5  -8  15 o 132.285 3.9323 177.117 10.399  180.456 14.991  174.021 14.436  133.469 5.6161 131.100 5.5057 2.368591       7.864647  
1 1 1 -5  -8  16 o 94.380  2.7988 89.704  5.2799  91.511  7.6284  88.043  7.3152  95.284  4.0030 93.477  3.9128 1.806709       5.597695  
1 1 1 -5  -8  17 o 78.047  3.2775 61.278  5.1159  61.278  5.1159  ?       ?       78.047  3.2775 ?       ?      ?              ?         
1 1 1 -5  -8  18 o 68.829  2.0404 47.606  2.8088  47.388  3.9574  47.827  3.9873  68.671  2.8814 68.988  2.8898 -0.3168411     4.080899  
1 1 1 -5  -8  19 o 54.843  2.0034 30.270  2.0870  30.316  2.5775  30.182  3.5563  54.953  2.3452 54.733  3.2488 0.2200127      4.006809  
1 1 1 -5  -8  20 o 31.893  1.3604 10.166  0.8647  9.7379  1.1658  10.690  1.2892  31.152  1.8711 32.633  1.9754 -1.480894      2.720878  
1 1 1 -5  -8  21 o 22.926  0.8375 5.2635  0.3823  5.2852  0.5684  5.2456  0.5167  22.967  1.2375 22.885  1.1289 0.8239937E-01  1.675028  
1 1 1 -5  -8  22 f 15.649  1.0500 2.4540  0.3286  2.4540  0.3286  ?       ?       15.649  1.0500 ?       ?      ?              ?         
1 1 1 -5  -8  23 o 51.171  1.5588 26.496  1.5945  25.757  2.2134  27.294  2.2989  50.432  2.1945 51.909  2.2144 -1.476559      3.117542  
1 1 1 -5  -8  24 o 34.068  1.0895 11.704  0.7421  11.597  1.0606  11.806  1.0387  33.913  1.5637 34.224  1.5175 -0.3113670     2.178958  
1 1 1 -5  -8  25 o 21.102  1.1352 0.0000  0.0000  ?       ?       4.4798  0.4791  ?       ?      21.102  1.1352 ?              ?         
1 1 1 -5  -8  26 o 8.8981  1.0235 0.8416  0.1665  1.3606  0.2453  0.3983  0.2268  11.625  1.0552 6.1716  1.7541 5.453150       2.047019  
1 1 1 -5  -8  27 o 30.275  1.3942 0.0000  0.0000  ?       ?       9.2971  0.8442  ?       ?      30.275  1.3942 ?              ?         
1 1 1 -5  -8  28 o 12.025  0.7806 1.4111  0.1839  1.8887  0.2899  1.0897  0.2378  13.673  1.0602 10.377  1.1460 3.296060       1.561206  
1 1 1 -5  -8  29 o 6.4988  2.8349 0.0000  0.0000  ?       ?       -0.0033 0.6935  ?       ?      6.4988  2.8349 ?              ?         
1 1 1 -5  -8  30 o 20.750  0.8568 4.1042  0.3413  5.5778  0.5938  3.3773  0.4170  23.314  1.2734 18.186  1.1466 5.128643       1.713557  
1 1 1 -5  -8  31 o 4.5142  1.8213 0.0000  0.0000  ?       ?       0.1218  0.2538  ?       ?      4.5142  1.8213 ?              ?         
1 1 1 -5  -8  32 o 12.322  1.2011 0.0000  0.0000  ?       ?       1.5804  0.2960  ?       ?      12.322  1.2011 ?              ?         
1 1 1 -5  -8  34 o 9.8315  0.9339 1.0493  0.1774  1.1214  0.2291  0.9415  0.2802  10.352  1.1067 9.3113  1.5046 1.040544       1.867790  
1 1 1 -5  -8  35 o 3.9282  1.0888 -0.0383 0.1478  -0.2967 0.1936  0.3221  0.2287  2.5161  1.2215 5.3403  1.8028 -2.824173      2.177678  
1 1 1 -5  -8  36 o 8.3617  1.2941 0.7606  0.2164  0.7606  0.2164  ?       ?       8.3617  1.2941 ?       ?      ?              ?         
1 1 1 -5  -7  1  o 59.746  1.7574 35.657  2.0974  34.638  2.8822  36.805  3.0579  58.840  2.4492 60.651  2.5209 -1.811703      3.514708  
1 1 1 -5  -7  2  o 172.984 5.0988 300.390 17.639  302.093 25.096  298.727 24.799  173.467 7.2337 172.502 7.1879 0.9649048      10.19766  
1 1 1 -5  -7  3  o 91.603  2.6939 83.937  4.9326  82.248  6.8368  85.771  7.1236  90.644  3.7712 92.563  3.8480 -1.919304      5.387874  
1 1 1 -5  -7  4  o 162.374 4.7810 264.302 15.516  258.737 21.469  270.385 22.448  160.592 6.6844 164.155 6.8375 -3.563004      9.562011  
1 1 1 -5  -7  5  o 181.921 5.3622 332.369 19.509  330.344 27.446  334.438 27.737  181.363 7.5665 182.480 7.6000 -1.116989      10.72436  
1 1 1 -5  -7  6  o 193.633 5.7121 376.291 22.093  365.190 30.332  388.835 32.244  190.611 7.9565 196.654 8.1981 -6.043045      11.42426  
1 1 1 -5  -7  7  o 144.330 4.2485 208.869 12.258  212.869 17.663  205.153 17.026  145.658 6.0631 143.003 5.9530 2.655792       8.496983  
1 1 1 -5  -7  8  o 158.563 4.6721 252.545 14.816  253.443 21.035  251.661 20.872  158.841 6.6214 158.285 6.5931 0.5565338      9.344138  
1 1 1 -5  -7  9  o 290.015 8.6551 854.993 50.168  837.510 69.435  874.087 72.566  286.973 12.098 293.057 12.381 -6.083893      17.31015  
1 1 1 -5  -7  10 o 177.415 5.2421 315.401 18.523  299.801 24.865  334.853 27.765  172.548 7.2051 182.282 7.6160 -9.734192      10.48417  
1 1 1 -5  -7  11 o 154.412 4.5603 240.066 14.082  241.789 20.058  238.390 19.776  154.955 6.4722 153.870 6.4261 1.085495       9.120549  
1 1 1 -5  -7  12 o 164.758 4.8798 274.108 16.077  277.296 23.000  271.062 22.482  165.686 6.9408 163.831 6.8612 1.854324       9.759661  
1 1 1 -5  -7  13 o 109.602 3.2357 120.414 7.0775  116.010 9.6342  125.576 10.431  107.442 4.4834 111.762 4.6668 -4.319077      6.471463  
1 1 1 -5  -7  14 o 98.802  5.8711 0.0000  0.0000  ?       ?       98.670  11.602  ?       ?      98.802  5.8711 ?              ?         
1 1 1 -5  -7  15 o 45.961  1.9719 20.924  1.7973  19.290  2.3623  23.171  2.7697  43.861  2.6929 48.062  2.8814 -4.200367      3.943868  
1 1 1 -5  -7  16 o 93.457  2.7667 87.894  5.1691  86.345  7.1824  89.559  7.4452  92.609  3.8778 94.305  3.9474 -1.696129      5.533469  
1 1 1 -5  -7  17 o 172.176 6.5300 304.258 20.627  296.023 24.568  323.924 37.967  169.727 7.2376 174.625 10.871 -4.897552      13.06002  
1 1 1 -5  -7  18 o 85.339  2.5369 73.348  4.3282  72.033  6.0211  74.755  6.2261  84.553  3.5606 86.125  3.6146 -1.572922      5.073731  
1 1 1 -5  -7  19 o 41.963  1.2822 17.536  1.0719  16.472  1.4405  18.857  1.6047  40.547  1.7763 43.380  1.8496 -2.832592      2.564421  
1 1 1 -5  -7  20 o 60.152  2.2333 35.704  2.4809  34.479  2.9602  38.597  4.5478  58.551  2.5278 61.752  3.6823 -3.200577      4.466507  
1 1 1 -5  -7  21 o 40.180  1.7023 16.246  1.3677  16.499  1.9597  16.007  1.9097  40.482  2.4204 39.877  2.3944 0.6054916      3.404666  
1 1 1 -5  -7  22 o 49.656  1.5059 24.851  1.4955  24.578  2.1086  25.127  2.1213  49.381  2.1350 49.931  2.1242 -0.5498123     3.011738  
1 1 1 -5  -7  23 o 45.344  1.3920 20.684  1.2580  21.555  1.8728  19.968  1.6982  46.198  2.0269 44.489  1.9086 1.708786       2.784063  
1 1 1 -5  -7  24 o 30.195  1.0296 9.1867  0.6194  9.0860  0.9143  9.2720  0.8420  30.032  1.5222 30.357  1.3868 -0.3247204     2.059182  
1 1 1 -5  -7  25 f 33.829  1.1209 11.476  0.7552  10.334  1.0172  12.879  1.1274  31.968  1.5909 35.691  1.5793 -3.723080      2.241724  
1 1 1 -5  -7  26 o 24.211  0.9083 5.8609  0.4365  6.3621  0.6685  5.4883  0.5763  25.097  1.3318 23.326  1.2354 1.770874       1.816558  
1 1 1 -5  -7  27 o 19.066  1.1750 3.6700  0.4481  3.6700  0.4481  ?       ?       19.066  1.1750 ?       ?      ?              ?         
1 1 1 -5  -7  28 o 11.873  1.2493 0.0000  0.0000  ?       ?       1.4285  0.2967  ?       ?      11.873  1.2493 ?              ?         
1 1 1 -5  -7  29 o 16.139  1.0880 0.0000  0.0000  ?       ?       2.6403  0.3512  ?       ?      16.139  1.0880 ?              ?         
1 1 1 -5  -7  30 o 10.875  2.5004 1.1983  0.5749  2.2082  1.1150  0.8326  0.6709  13.048  3.9417 8.7028  3.0776 4.345051       5.000860  
1 1 1 -5  -7  35 o 4.2861  1.1787 0.0555  0.1556  -0.1221 0.1960  0.3580  0.2558  2.9990  1.3863 5.5731  1.9068 -2.574099      2.357472  
1 1 1 -5  -6  1  o 136.413 5.6760 186.776 15.484  188.626 22.114  184.996 21.686  137.074 8.0665 135.753 7.9874 1.320389       11.35197  
1 1 1 -5  -6  2  o 208.729 6.1520 437.472 25.676  431.959 35.847  443.280 36.793  207.385 8.6427 210.073 8.7573 -2.687683      12.30393  
1 1 1 -5  -6  3  o 100.387 2.9497 100.873 5.9220  101.446 8.4171  100.311 8.3336  100.670 4.1805 100.105 4.1624 0.5643463      5.899385  
1 1 1 -5  -6  4  o 93.267  2.7501 87.064  5.1298  86.872  7.2630  87.256  7.2463  93.164  3.8980 93.370  3.8804 -0.2061844     5.500147  
1 1 1 -5  -6  5  o 355.549 10.572 1280.26 75.149  1260.71 104.568 1301.14 108.072 352.784 14.820 358.314 15.081 -5.529724      21.14404  
1 1 1 -5  -6  6  o 321.261 9.5271 1043.61 61.209  1050.82 87.203  1036.61 85.936  322.341 13.527 320.181 13.420 2.159607       19.05418  
1 1 1 -5  -6  7  o 231.393 6.8480 536.856 31.603  513.732 42.797  564.584 46.865  225.966 9.4698 236.820 9.8947 -10.85382      13.69600  
1 1 1 -5  -6  8  o 116.038 3.4294 134.895 7.9582  135.243 11.334  134.557 11.177  116.185 4.8777 115.892 4.8220 0.2928314      6.858814  
1 1 1 -5  -6  9  o 79.231  2.3350 62.828  3.6995  62.121  5.1810  63.565  5.2844  78.776  3.2884 79.685  3.3158 -0.9094009     4.669948  
1 1 1 -5  -6  10 o 228.061 6.7646 525.178 30.839  515.571 42.805  535.546 44.470  225.917 9.4735 230.206 9.6586 -4.289276      13.52913  
1 1 1 -5  -6  11 o 80.456  2.3848 64.712  3.8321  62.705  5.2552  66.992  5.6001  79.127  3.3208 81.784  3.4237 -2.656624      4.769613  
1 1 1 -5  -6  12 o 57.964  1.7229 33.633  1.9973  33.672  2.8396  33.596  2.8098  57.997  2.4481 57.932  2.4251 0.6475067E-01  3.445884  
1 1 1 -5  -6  13 o 115.203 3.3991 133.401 7.8318  133.240 11.064  133.563 11.087  115.134 4.8051 115.273 4.8092 -0.1389313     6.798283  
1 1 1 -5  -6  14 o 162.163 4.8204 266.178 15.632  263.730 21.917  268.713 22.302  161.412 6.7892 162.914 6.8448 -1.501709      9.640804  
1 1 1 -5  -6  15 f 139.757 5.9472 199.050 16.550  211.620 24.849  189.030 22.187  143.602 8.6520 135.913 8.1621 7.689789       11.89441  
1 1 1 -5  -6  16 o 158.710 6.8424 260.700 21.663  250.345 29.391  273.016 32.054  155.403 9.4564 162.018 9.8920 -6.614502      13.68487  
1 1 1 -5  -6  17 o 12.723  1.1068 1.5537  0.2318  3.2581  0.3830  0.5688  0.2912  18.045  1.0613 7.4001  1.9426 10.64507       2.213601  
1 1 1 -5  -6  18 o 24.987  0.9047 6.2443  0.4517  6.1313  0.6241  6.3687  0.6547  24.750  1.2608 25.224  1.2978 -0.4740849     1.809366  
1 1 1 -5  -6  19 o 88.258  2.6229 78.122  4.6120  74.292  6.2025  82.858  6.8973  85.869  3.6116 90.647  3.8045 -4.778198      5.245760  
1 1 1 -5  -6  20 f 51.907  1.5786 26.826  1.6302  24.931  2.1731  29.264  2.4653  49.834  2.1803 53.981  2.2835 -4.146809      3.157233  
1 1 1 -5  -6  21 o 40.509  1.5346 16.191  1.1617  15.672  1.4005  17.338  2.0799  39.520  1.7719 41.498  2.5060 -1.977795      3.069119  
1 1 1 -5  -6  22 o 20.881  1.0427 4.2044  0.4268  5.4393  0.6868  3.4272  0.5448  23.281  1.4750 18.480  1.4741 4.801100       2.085347  
1 1 1 -5  -6  23 o 50.606  1.5508 25.778  1.5653  24.469  2.1206  27.346  2.3203  49.209  2.1547 52.002  2.2310 -2.793030      3.101563  
1 1 1 -5  -6  24 o 47.583  1.4805 22.867  1.4064  21.667  1.9207  24.255  2.0650  46.246  2.0766 48.919  2.1106 -2.673706      2.960919  
1 1 1 -5  -6  25 o 6.0345  1.9601 0.0000  0.0000  ?       ?       0.3588  0.2703  ?       ?      6.0345  1.9601 ?              ?         
1 1 1 -5  -6  26 o 11.976  1.1184 1.4439  0.2679  1.4439  0.2679  ?       ?       11.976  1.1184 ?       ?      ?              ?         
1 1 1 -5  -6  27 o 22.257  0.9024 4.7643  0.3911  6.1787  0.6498  3.9611  0.4897  24.713  1.3147 19.801  1.2365 4.912588       1.804811  
1 1 1 -5  -6  28 f 12.556  0.8716 1.5516  0.2158  1.3062  0.2793  1.9153  0.3400  11.358  1.2294 13.753  1.2359 -2.394794      1.743262  
1 1 1 -5  -6  29 o 17.621  1.1810 0.0000  0.0000  ?       ?       3.1533  0.4162  ?       ?      17.621  1.1810 ?              ?         
1 1 1 -5  -6  30 o 10.644  2.5772 1.2670  0.6089  1.7217  1.1577  1.0932  0.7159  11.610  4.0489 9.6774  3.1897 1.932500       5.154444  
1 1 1 -5  -6  31 o 5.2476  2.4782 0.0000  0.0000  ?       ?       -0.5898 0.6914  ?       ?      5.2476  2.4782 ?              ?         
1 1 1 -5  -6  33 o 6.4648  1.3297 0.4462  0.1851  0.2917  0.2377  0.6843  0.2951  5.2590  1.8347 7.6707  1.9250 -2.411755      2.659314  
1 1 1 -5  -6  34 o 6.6414  1.5034 0.4948  0.1951  0.4948  0.1951  ?       ?       6.6414  1.5034 ?       ?      ?              ?         
1 1 1 -5  -6  35 o 4.7823  1.2085 0.1219  0.1945  0.4889  0.2527  -0.4113 0.3046  6.3872  1.8635 3.1774  1.5393 3.209807       2.417050  
1 1 1 -5  -6  36 o 7.7751  1.1772 0.7356  0.1998  1.2344  0.2821  0.2332  0.2831  10.633  1.3262 4.9168  1.9454 5.716671       2.354430  
1 1 1 -5  -5  1  o 438.939 13.142 1966.14 115.362 1954.99 162.154 1977.57 164.156 437.708 18.523 440.170 18.647 -2.461578      26.28327  
1 1 1 -5  -5  2  o 281.499 8.3203 799.022 46.835  790.401 65.520  808.030 66.975  279.960 11.702 283.038 11.831 -3.078400      16.64060  
1 1 1 -5  -5  3  o 194.723 8.1437 382.203 31.708  387.338 45.446  377.333 44.260  195.986 11.594 193.460 11.439 2.526031       16.28746  
1 1 1 -5  -5  4  o 386.770 16.583 1546.59 128.272 1542.57 180.962 1550.64 181.849 386.281 23.424 387.259 23.479 -0.9788208     33.16520  
1 1 1 -5  -5  5  o 502.971 22.067 2672.27 221.740 2601.07 305.126 2751.94 322.795 496.290 30.741 509.652 31.668 -13.36246      44.13462  
1 1 1 -5  -5  6  o 136.629 4.0292 186.996 11.008  188.342 15.734  185.706 15.408  137.109 5.7376 136.149 5.6584 0.9594574      8.058396  
1 1 1 -5  -5  7  o 274.241 8.1222 755.075 44.426  722.730 60.181  793.806 65.856  267.857 11.234 280.626 11.734 -12.76926      16.24438  
1 1 1 -5  -5  8  o 298.255 8.8341 898.368 52.693  892.950 74.047  903.927 75.001  297.354 12.451 299.156 12.535 -1.802185      17.66812  
1 1 1 -5  -5  9  o 204.361 6.0284 419.515 24.618  409.766 33.975  430.291 35.721  201.879 8.4147 206.844 8.6347 -4.964706      12.05673  
1 1 1 -5  -5  10 o 164.746 4.8561 271.420 15.944  258.911 21.485  286.752 23.786  160.559 6.6906 168.932 7.0401 -8.373062      9.712225  
1 1 1 -5  -5  11 o 122.179 3.6088 148.866 8.7792  141.107 11.765  158.616 13.188  118.617 4.9591 125.740 5.2442 -7.122658      7.217681  
1 1 1 -5  -5  12 o 169.477 5.0095 289.335 16.979  287.810 23.883  290.892 24.144  169.030 7.0646 169.925 7.1043 -0.8957062     10.01896  
1 1 1 -5  -5  13 o 160.884 4.7629 261.039 15.320  256.951 21.329  265.396 22.019  159.594 6.6822 162.173 6.7889 -2.578735      9.525802  
1 1 1 -5  -5  14 o 139.840 4.1402 197.180 11.579  197.604 16.425  196.761 16.326  139.988 5.8666 139.693 5.8437 0.2942505      8.280402  
1 1 1 -5  -5  15 o 171.928 5.1294 300.479 17.635  297.298 24.680  303.798 25.208  171.013 7.2158 172.842 7.2922 -1.829407      10.25887  
1 1 1 -5  -5  16 o 46.466  1.7306 22.007  1.5470  20.226  2.5067  23.102  1.9662  44.906  2.7910 48.026  2.0470 -3.119930      3.461189  
1 1 1 -5  -5  17 o 44.383  1.9400 19.526  1.7086  17.919  2.2509  21.711  2.6245  42.259  2.6633 46.506  2.8216 -4.247337      3.880013  
1 1 1 -5  -5  18 o 56.672  1.6938 32.121  1.9156  30.816  2.6070  33.653  2.8243  55.428  2.3517 57.916  2.4383 -2.488712      3.387566  
1 1 1 -5  -5  19 o 30.538  1.0159 9.3365  0.6203  9.0731  0.8731  9.6051  0.8815  30.103  1.4502 30.974  1.4230 -0.8705959     2.031703  
1 1 1 -5  -5  22 o 18.960  1.0259 3.6668  0.3817  4.3528  0.5304  2.9294  0.5498  20.838  1.2726 17.082  1.6094 3.755861       2.051722  
1 1 1 -5  -5  23 f 44.312  1.6461 19.890  1.3895  19.774  2.3502  19.951  1.7229  44.135  2.6625 44.489  1.9364 -0.3539848     3.292152  
1 1 1 -5  -5  25 o 51.787  1.6056 27.358  1.6609  27.844  2.4187  26.924  2.2846  52.200  2.3168 51.374  2.2235 0.8257675      3.211151  
1 1 1 -5  -5  26 o 11.289  1.3017 1.2856  0.2939  1.2856  0.2939  ?       ?       11.289  1.3017 ?       ?      ?              ?         
1 1 1 -5  -5  27 o 10.132  1.6199 0.0000  0.0000  ?       ?       1.0445  0.3282  ?       ?      10.132  1.6199 ?              ?         
1 1 1 -5  -5  28 o 25.325  1.3038 0.0000  0.0000  ?       ?       6.5016  0.6603  ?       ?      25.325  1.3038 ?              ?         
1 1 1 -5  -5  29 o 12.309  1.4467 0.0000  0.0000  ?       ?       1.5498  0.3561  ?       ?      12.309  1.4467 ?              ?         
1 1 1 -5  -5  30 o 14.194  0.9099 2.0081  0.2546  1.6788  0.3295  2.4961  0.4011  12.791  1.2878 15.598  1.2858 -2.806530      1.819786  
1 1 1 -5  -5  31 o 6.4243  2.1850 -0.7225 0.6514  -0.5505 1.4095  -0.7693 0.7345  7.6491  3.5913 5.1995  2.4899 2.449521       4.369972  
1 1 1 -5  -5  32 o 14.141  1.2377 2.0899  0.3500  2.0899  0.3500  ?       ?       14.141  1.2377 ?       ?      ?              ?         
1 1 1 -5  -5  33 o 11.716  0.8615 1.1675  0.1808  0.8423  0.2073  2.2029  0.3698  8.9801  1.1541 14.452  1.2795 -5.472357      1.723085  
1 1 1 -5  -5  34 o 9.2535  1.0338 1.1476  0.1964  2.0998  0.2674  0.0323  0.2894  14.256  0.9380 4.2512  1.8427 10.00441       2.067666  
1 1 1 -5  -5  35 o 3.7993  1.1823 -0.0107 0.1772  0.1098  0.2074  -0.3361 0.3408  4.0328  1.6385 3.5658  1.7048 0.4669683      2.364504  
1 1 1 -5  -5  36 o 8.8863  1.6341 0.9173  0.2796  0.9173  0.2796  ?       ?       8.8863  1.6341 ?       ?      ?              ?         
1 1 1 -5  -4  1  o 155.186 4.5686 241.560 14.176  238.261 19.788  245.039 20.319  154.102 6.4206 156.271 6.5013 -2.169769      9.137300  
1 1 1 -5  -4  2  o 277.887 8.2482 781.416 45.841  784.599 65.048  778.275 64.611  278.445 11.681 277.330 11.649 1.115326       16.49637  
1 1 1 -5  -4  3  o 231.879 6.8625 541.882 31.812  532.264 44.208  552.209 45.811  229.763 9.6204 233.995 9.7890 -4.231461      13.72502  
1 1 1 -5  -4  4  f 229.737 6.8180 531.763 31.322  523.795 43.812  540.092 44.795  227.984 9.6086 231.491 9.6754 -3.507172      13.63597  
1 1 1 -5  -4  5  o 300.813 8.9426 915.096 53.776  896.561 74.680  935.058 77.500  297.680 12.544 303.946 12.749 -6.265472      17.88513  
1 1 1 -5  -4  6  o 236.019 9.9258 564.212 46.853  566.363 66.463  562.087 66.060  236.463 14.054 235.576 14.021 0.8873749      19.85164  
1 1 1 -5  -4  7  o 266.278 11.208 717.038 59.524  688.107 80.679  751.601 88.182  260.491 15.486 272.065 16.206 -11.57343      22.41530  
1 1 1 -5  -4  8  o 351.839 10.447 1253.42 73.509  1259.90 104.494 1247.07 103.430 352.728 14.812 350.951 14.736 1.777130       20.89358  
1 1 1 -5  -4  9  o 582.561 17.795 3532.72 207.311 3500.04 290.473 3566.66 295.968 579.927 25.044 585.195 25.288 -5.268555      35.59043  
1 1 1 -5  -4  10 o 184.135 5.4272 339.989 19.954  329.161 27.291  352.426 29.247  181.007 7.5387 187.262 7.8092 -6.255936      10.85431  
1 1 1 -5  -4  11 o 255.863 7.5953 661.234 38.801  639.583 53.042  686.156 56.908  251.423 10.548 260.304 10.931 -8.881134      15.19070  
1 1 1 -5  -4  12 o 143.491 4.2435 206.462 12.160  199.874 16.660  213.974 17.790  141.057 5.9054 145.926 6.0955 -4.869034      8.486959  
1 1 1 -5  -4  13 o 52.576  1.5748 27.666  1.6559  27.731  2.3492  27.601  2.3345  52.637  2.2315 52.514  2.2227 0.1227570      3.149576  
1 1 1 -5  -4  14 o 101.026 2.9919 102.477 6.0447  102.922 8.6156  102.045 8.4829  101.240 4.2550 100.813 4.2073 0.4274063      5.983828  
1 1 1 -5  -4  15 o 26.720  0.9375 7.1469  0.5001  7.0763  0.7279  7.2099  0.6882  26.594  1.3686 26.845  1.2817 -0.2508278     1.875078  
1 1 1 -5  -4  16 o 129.212 3.8358 168.776 9.9126  168.307 13.984  169.249 14.054  129.033 5.4187 129.391 5.4307 -0.3576660     7.671633  
1 1 1 -5  -4  17 f 126.489 5.3986 164.231 13.655  165.794 19.508  162.729 19.121  127.061 7.6766 125.917 7.5926 1.144295       10.79716  
1 1 1 -5  -4  18 o 29.909  1.5581 9.0057  0.9245  8.6487  1.3828  9.2942  1.2433  29.365  2.3546 30.452  2.0413 -1.087242      3.116238  
1 1 1 -5  -4  19 o 119.208 3.5576 144.175 8.4786  141.798 11.796  146.715 12.195  118.207 4.9896 120.210 5.0724 -2.002563      7.115135  
1 1 1 -5  -4  20 o 93.705  2.7936 88.714  5.2321  86.700  7.2445  90.911  7.5645  92.605  3.9115 94.806  3.9895 -2.201447      5.587106  
1 1 1 -5  -4  21 o 24.349  0.9444 5.8865  0.4576  5.1628  0.6171  6.7703  0.6820  22.701  1.3593 25.997  1.3116 -3.296692      1.888895  
1 1 1 -5  -4  22 o 97.378  2.9414 97.149  5.7253  95.112  7.9359  99.360  8.2678  96.338  4.1188 98.418  4.2003 -2.080299      5.882814  
1 1 1 -5  -4  23 o 16.125  1.1116 2.6774  0.3497  3.0835  0.4716  2.1815  0.5211  17.527  1.3455 14.722  1.7698 2.804861       2.223176  
1 1 1 -5  -4  24 o 45.033  1.4105 20.518  1.2697  20.445  1.8238  20.586  1.7688  44.947  2.0289 45.119  1.9602 -0.1719475     2.821085  
1 1 1 -5  -4  25 o 24.841  0.9878 6.2014  0.4884  6.3968  0.7315  6.0442  0.6561  25.185  1.4523 24.497  1.3392 0.6885262      1.975535  
1 1 1 -5  -4  26 o 18.712  0.9210 3.5192  0.3440  3.7514  0.5056  3.3190  0.4694  19.284  1.3110 18.141  1.2939 1.143232       1.841975  
1 1 1 -5  -4  27 o 24.456  0.9430 6.0202  0.4600  5.5063  0.6259  6.6237  0.6782  23.326  1.3417 25.587  1.3253 -2.261381      1.885929  
1 1 1 -5  -4  28 o 6.3600  2.2662 0.0000  0.0000  ?       ?       0.3699  0.3644  ?       ?      6.3600  2.2662 ?              ?         
1 1 1 -5  -4  31 o 9.9407  1.7430 0.5897  0.2494  0.3942  0.2633  2.2905  0.7768  6.0584  1.9314 13.823  2.9021 -7.764528      3.486053  
1 1 1 -5  -4  32 o 4.5796  1.6742 0.1964  0.2000  0.1964  0.2000  ?       ?       4.5796  1.6742 ?       ?      ?              ?         
1 1 1 -5  -4  33 o 15.266  0.8157 2.1477  0.2279  1.7739  0.2651  3.2070  0.4462  13.096  1.0120 17.436  1.2796 -4.340441      1.631427  
1 1 1 -5  -4  34 o 6.5701  2.2150 0.0000  0.0000  ?       ?       0.5137  0.3452  ?       ?      6.5701  2.2150 ?              ?         
1 1 1 -5  -4  35 o 3.8425  1.2560 -0.2210 0.1967  -0.3419 0.2294  0.1159  0.3828  2.7408  1.3302 4.9443  2.1308 -2.203468      2.511966  
1 1 1 -5  -4  36 o 6.6069  1.3333 0.5361  0.2368  0.9447  0.3092  -0.0435 0.3683  8.8852  1.8030 4.3286  1.9648 4.556628       2.666687  
1 1 1 -5  -3  1  o 243.759 7.2627 601.063 35.355  581.463 48.438  623.411 51.723  239.566 10.110 247.953 10.430 -8.387207      14.52544  
1 1 1 -5  -3  2  o 125.892 3.7190 158.900 9.3552  154.944 12.900  163.290 13.587  124.247 5.1913 127.537 5.3267 -3.289993      7.437982  
1 1 1 -5  -3  3  o 30.542  0.9173 9.3304  0.5603  9.2632  0.7910  9.3982  0.7939  30.432  1.2996 30.653  1.2949 -0.2210140     1.834590  
1 1 1 -5  -3  4  f 169.858 5.0137 290.355 17.032  289.954 24.075  290.757 24.100  169.740 7.0917 169.975 7.0892 -0.2351379     10.02741  
1 1 1 -5  -3  5  o 118.031 3.4771 139.674 8.2080  139.681 11.623  139.666 11.593  118.034 4.9234 118.028 4.9112 0.5363464E-02  6.954145  
1 1 1 -5  -3  6  o 73.472  2.1614 53.998  3.1748  53.155  4.4156  54.901  4.5680  72.879  3.0294 74.066  3.0838 -1.186089      4.322855  
1 1 1 -5  -3  7  o 367.525 15.752 1386.27 115.174 1310.22 153.693 1483.68 173.943 356.479 21.557 378.570 22.974 -22.09100      31.50387  
1 1 1 -5  -3  8  o 93.571  3.8963 85.945  7.1757  78.476  9.2135  97.460  11.440  88.517  5.2044 98.625  5.7998 -10.10829      7.792516  
1 1 1 -5  -3  9  o 245.738 7.2673 607.527 35.712  600.487 50.022  614.846 51.002  244.292 10.238 247.183 10.317 -2.891647      14.53453  
1 1 1 -5  -3  10 o 176.451 5.2006 312.262 18.339  305.315 25.341  319.901 26.572  174.401 7.2653 178.501 7.4432 -4.100601      10.40121  
1 1 1 -5  -3  11 o 198.667 5.8767 396.699 23.322  385.488 32.047  409.321 34.004  195.708 8.1876 201.627 8.4323 -5.919861      11.75333  
1 1 1 -5  -3  12 o 248.690 7.4024 625.013 36.742  602.481 50.059  651.327 54.097  243.907 10.262 253.472 10.671 -9.565186      14.80479  
1 1 1 -5  -3  13 o 129.227 3.8131 167.465 9.8406  162.304 13.484  173.346 14.393  127.111 5.3042 131.343 5.4793 -4.232483      7.626143  
1 1 1 -5  -3  14 o 141.853 4.1998 202.564 11.906  197.630 16.441  208.003 17.263  140.052 5.8697 143.654 6.0084 -3.602402      8.399670  
1 1 1 -5  -3  15 f 13.541  1.0641 1.7745  0.2762  2.6585  0.4319  1.1632  0.3592  16.301  1.3248 10.781  1.6657 5.519774       2.128268  
1 1 1 -5  -3  16 o 138.105 4.1053 193.063 11.339  193.323 16.060  192.804 16.012  138.196 5.8106 138.014 5.8010 0.1827393      8.210644  
1 1 1 -5  -3  17 o 115.476 3.4307 134.591 7.9162  138.177 11.490  131.352 10.922  116.923 4.9136 114.029 4.7890 2.893822       6.861360  
1 1 1 -5  -3  18 o 92.576  3.9287 86.678  7.2442  91.731  10.851  82.615  9.7298  94.955  5.7139 90.197  5.3936 4.758034       7.857464  
1 1 1 -5  -3  19 o 59.260  1.7795 35.249  2.1090  34.928  2.9716  35.573  2.9936  58.988  2.5188 59.531  2.5143 -0.5425644     3.558962  
1 1 1 -5  -3  20 o 57.791  1.7412 33.496  2.0098  34.328  2.9334  32.760  2.7591  58.462  2.5088 57.120  2.4151 1.341827       3.482402  
1 1 1 -5  -3  21 o 66.688  2.0181 44.164  2.6642  40.394  3.4785  49.513  4.1436  63.317  2.7469 70.059  2.9573 -6.741955      4.036207  
1 1 1 -5  -3  22 f 27.324  1.0136 7.4781  0.5532  6.9818  0.7685  8.0119  0.7970  26.383  1.4565 28.265  1.4099 -1.882017      2.027135  
1 1 1 -5  -3  23 o 22.212  1.1782 4.9255  0.5205  5.7233  0.7702  4.2550  0.7061  23.859  1.6141 20.565  1.7168 3.294250       2.356433  
1 1 1 -5  -3  24 o 33.347  1.2914 11.235  0.8292  11.206  1.3707  11.251  1.0414  33.270  2.0600 33.425  1.5578 -0.1549416     2.582704  
1 1 1 -5  -3  25 o 23.880  0.9498 5.7445  0.4536  5.6258  0.6400  5.8643  0.6429  23.631  1.3542 24.130  1.3322 -0.4986763     1.899607  
1 1 1 -5  -3  26 o 45.592  1.4535 21.245  1.3245  21.120  1.9050  21.362  1.8427  45.442  2.0961 45.742  2.0143 -0.2992020     2.907032  
1 1 1 -5  -3  27 o 9.2664  1.7991 0.9054  0.3215  0.9054  0.3215  ?       ?       9.2664  1.7991 ?       ?      ?              ?         
1 1 1 -5  -3  28 o 6.4374  1.4431 0.4236  0.2324  0.6377  0.2901  0.0404  0.3881  7.7222  1.8912 5.1527  2.1803 2.569503       2.886204  
1 1 1 -5  -3  29 o 5.3887  1.2108 0.3190  0.1644  0.4516  0.1838  -0.2112 0.3677  6.5190  1.4482 4.2583  1.9409 2.260735       2.421650  
1 1 1 -5  -3  30 o 13.247  0.9510 1.8732  0.2171  1.9484  0.2533  1.6652  0.4213  13.866  0.9133 12.627  1.6684 1.239531       1.902014  
1 1 1 -5  -3  31 o 17.623  1.3779 3.1244  0.4133  2.9222  0.4683  3.8363  0.8786  16.747  1.3983 18.499  2.3748 -1.752048      2.755856  
1 1 1 -5  -3  32 o 11.896  1.5204 1.2092  0.2271  1.0959  0.2388  2.2808  0.7345  10.273  1.1624 13.519  2.8099 -3.246481      3.040839  
1 1 1 -5  -3  33 o 13.611  0.8840 1.9248  0.2273  1.8744  0.2778  2.0270  0.3952  13.452  1.0327 13.770  1.4351 -0.3174992     1.768053  
1 1 1 -5  -3  34 o 4.8750  1.8235 0.2305  0.2394  0.2305  0.2394  ?       ?       4.8750  1.8235 ?       ?      ?              ?         
1 1 1 -5  -3  35 o 4.5833  1.2042 0.0914  0.1998  0.4152  0.2361  -0.7243 0.3748  5.9690  1.8162 3.1975  1.5817 2.771434       2.408393  
1 1 1 -5  -3  36 o 5.9548  1.4821 0.4490  0.2311  0.5634  0.2812  0.2110  0.4057  6.7077  1.9685 5.2019  2.2161 1.505815       2.964178  
1 1 1 -5  -2  1  o 58.724  2.4455 34.276  2.8546  32.279  3.7927  36.886  4.3357  56.770  3.3404 60.679  3.5726 -3.908897      4.891040  
1 1 1 -5  -2  2  o 199.792 8.4560 404.330 33.604  432.517 50.811  382.416 44.801  205.812 12.344 193.771 11.560 12.04095       16.91197  
1 1 1 -5  -2  3  o 89.116  2.6290 79.488  4.6823  77.491  6.4745  81.678  6.7797  87.945  3.6810 90.286  3.7545 -2.341560      5.257957  
1 1 1 -5  -2  4  o 53.888  1.5884 29.039  1.7109  28.448  2.3704  29.681  2.4719  53.317  2.2229 54.459  2.2695 -1.141914      3.176834  
1 1 1 -5  -2  5  o 110.529 3.2608 122.510 7.2073  121.173 10.098  123.898 10.290  109.915 4.5937 111.142 4.6290 -1.226379      6.521517  
1 1 1 -5  -2  6  o 89.888  2.6500 80.879  4.7622  79.423  6.6229  82.438  6.8525  89.052  3.7185 90.724  3.7766 -1.671997      5.300031  
1 1 1 -5  -2  7  o 181.883 5.3592 332.302 19.494  330.760 27.423  333.877 27.717  181.459 7.5561 182.307 7.6018 -0.8482056     10.71835  
1 1 1 -5  -2  8  o 159.149 6.6387 254.661 21.131  254.379 29.859  254.944 29.908  159.061 9.3861 159.237 9.3909 -0.1760406     13.27734  
1 1 1 -5  -2  9  o 471.489 20.493 2328.18 193.115 2279.17 267.369 2381.63 279.228 466.549 28.654 476.429 29.304 -9.880127      40.98520  
1 1 1 -5  -2  10 o 215.072 6.3478 465.007 27.303  461.745 38.354  468.359 38.876  214.311 8.9482 215.833 9.0061 -1.521820      12.69565  
1 1 1 -5  -2  11 o 316.109 9.4187 1014.71 59.526  999.732 82.885  1030.67 85.544  313.742 13.209 318.476 13.430 -4.734558      18.83749  
1 1 1 -5  -2  12 o 254.877 7.5772 658.010 38.612  648.171 53.791  668.470 55.460  252.937 10.633 256.816 10.798 -3.878311      15.15434  
1 1 1 -5  -2  13 o 232.267 6.9201 547.371 32.145  543.908 45.185  550.919 45.739  231.533 9.7577 233.001 9.8152 -1.467682      13.84024  
1 1 1 -5  -2  14 o 29.667  1.0138 8.7503  0.5990  9.3962  0.8983  8.2330  0.8039  30.646  1.4656 28.687  1.4011 1.959005       2.027559  
1 1 1 -5  -2  15 o 100.738 2.9779 101.942 5.9988  102.899 8.5711  101.024 8.3988  101.198 4.2348 100.277 4.1878 0.9213791      5.955764  
1 1 1 -5  -2  16 f 73.268  2.6810 53.882  3.7075  53.727  4.5431  54.192  6.4147  73.172  3.1044 73.363  4.3719 -0.1910477     5.361975  
1 1 1 -5  -2  17 o 53.538  1.6161 28.728  1.7304  28.479  2.4359  28.981  2.4585  53.305  2.2849 53.772  2.2860 -0.4673882     3.232101  
1 1 1 -5  -2  18 o 75.265  3.1994 56.653  4.7736  61.751  7.3595  52.949  6.2719  78.123  4.7102 72.407  4.3311 5.716614       6.398752  
1 1 1 -5  -2  19 o 25.704  0.9920 6.3863  0.4989  7.7416  0.8157  5.5763  0.6306  27.806  1.4668 23.602  1.3359 4.204216       1.983951  
1 1 1 -5  -2  20 o 48.839  1.5119 23.909  1.4741  24.260  2.1568  23.602  2.0194  49.171  2.1932 48.508  2.0816 0.6627350      3.023716  
1 1 1 -5  -2  21 o 65.826  2.7869 0.0000  0.0000  ?       ?       43.670  3.6690  ?       ?      65.826  2.7869 ?              ?         
1 1 1 -5  -2  22 o 82.919  2.5018 69.941  4.1452  68.005  5.7166  72.087  6.0195  81.728  3.4974 84.110  3.5783 -2.382576      5.003592  
1 1 1 -5  -2  23 o 9.8780  1.6197 1.0558  0.3113  1.1933  0.3865  0.8022  0.5250  10.887  1.7752 8.8689  2.7098 2.018371       3.239475  
1 1 1 -5  -2  24 f 30.268  1.2382 8.7356  0.6878  10.537  1.3038  8.0411  0.8096  32.265  2.0204 28.271  1.4318 3.994129       2.476321  
1 1 1 -5  -2  25 o 21.771  1.4469 4.7811  0.6300  4.7811  0.6300  ?       ?       21.771  1.4469 ?       ?      ?              ?         
1 1 1 -5  -2  26 f 26.308  1.0299 6.9601  0.5379  7.3214  0.8196  6.6867  0.7130  26.890  1.5239 25.726  1.3857 1.164389       2.059711  
1 1 1 -5  -2  27 o 8.6342  2.3653 0.0000  0.0000  ?       ?       0.7992  0.4203  ?       ?      8.6342  2.3653 ?              ?         
1 1 1 -5  -2  28 o 13.962  0.9208 1.9249  0.2243  1.8716  0.2585  2.0874  0.4513  13.628  0.9485 14.295  1.5786 -0.6674614     1.841610  
1 1 1 -5  -2  29 o 21.354  1.0712 4.6218  0.4575  4.6218  0.4575  ?       ?       21.354  1.0712 ?       ?      ?              ?         
1 1 1 -5  -2  30 o 8.5833  1.4902 1.1149  0.2292  1.2571  0.2402  -0.3380 0.7677  11.108  1.0811 6.0587  2.7775 5.049143       2.980485  
1 1 1 -5  -2  31 o 10.037  1.6775 1.4341  0.3007  1.6160  0.3300  0.5421  0.7306  12.460  1.3241 7.6143  3.0826 4.845595       3.354945  
1 1 1 -5  -2  32 o 5.8610  1.7270 0.2449  0.2122  0.2535  0.2202  0.1329  0.7929  5.0236  1.7644 6.6983  2.9693 -1.674705      3.453925  
1 1 1 -5  -2  33 o 11.431  1.1130 1.3610  0.2545  1.3610  0.2545  ?       ?       11.431  1.1130 ?       ?      ?              ?         
1 1 1 -5  -2  34 o 7.5015  1.6112 0.6379  0.2348  0.6379  0.2348  ?       ?       7.5015  1.6112 ?       ?      ?              ?         
1 1 1 -5  -2  35 o 3.9930  1.9124 0.0000  0.0000  ?       ?       -0.4132 0.4336  ?       ?      3.9930  1.9124 ?              ?         
1 1 1 -5  -1  1  o 264.083 7.8531 706.808 41.477  709.878 58.816  703.772 58.499  264.652 11.112 263.515 11.100 1.136688       15.70611  
1 1 1 -5  -1  2  o 103.157 4.3011 106.358 8.8433  112.304 13.183  101.494 11.924  105.757 6.2326 100.558 5.9291 5.199585       8.602294  
1 1 1 -5  -1  3  o 73.587  3.0693 54.229  4.5149  53.248  6.2663  55.289  6.5108  72.896  4.2981 74.277  4.3827 -1.381004      6.138581  
1 1 1 -5  -1  4  o 170.887 5.0644 293.938 17.309  293.262 24.483  294.614 24.474  170.689 7.1718 171.085 7.1525 -0.3957977     10.12888  
1 1 1 -5  -1  5  o 275.790 8.2504 775.516 45.492  787.974 65.379  763.823 63.340  277.892 11.763 273.688 11.572 4.203308       16.50089  
1 1 1 -5  -1  6  o 185.253 5.4849 345.885 20.321  343.809 28.546  348.019 28.933  184.695 7.7279 185.811 7.7856 -1.116501      10.96978  
1 1 1 -5  -1  7  o 79.293  2.3347 62.917  3.7016  62.122  5.1678  63.756  5.3046  78.779  3.2800 79.807  3.3234 -1.028336      4.669378  
1 1 1 -5  -1  8  o 377.830 11.279 1448.12 85.080  1399.22 116.267 1504.50 124.831 371.088 15.666 384.572 16.230 -13.48373      22.55705  
1 1 1 -5  -1  9  o 74.510  3.1194 52.474  4.4430  45.850  5.4071  66.245  7.7960  67.681  3.9945 81.338  4.7923 -13.65627      6.238797  
1 1 1 -5  -1  10 o 63.255  1.8751 40.017  2.3716  39.474  3.3100  40.589  3.3998  62.814  2.6347 63.695  2.6688 -0.8808517     3.750242  
1 1 1 -5  -1  11 o 100.703 2.9991 100.843 6.0083  94.946  8.0127  108.417 9.0813  97.369  4.1146 104.038 4.3644 -6.668747      5.998181  
1 1 1 -5  -1  12 o 89.515  2.6488 80.255  4.7420  79.840  6.6750  80.678  6.7378  89.282  3.7382 89.749  3.7537 -0.4669800     5.297594  
1 1 1 -5  -1  13 o 298.901 12.706 0.0000  0.0000  ?       ?       915.268 75.958  ?       ?      298.901 12.706 ?              ?         
1 1 1 -5  -1  14 f 43.818  1.3543 19.165  1.1849  18.372  1.6205  20.077  1.7370  42.846  1.8911 44.790  1.9391 -1.943604      2.708557  
1 1 1 -5  -1  15 o 47.786  1.4619 22.677  1.3882  24.434  2.1119  21.340  1.8420  49.400  2.1376 46.171  1.9948 3.228996       2.923772  
1 1 1 -5  -1  16 o 115.620 4.8523 134.818 11.220  134.818 11.220  ?       ?       115.620 4.8523 ?       ?      ?              ?         
1 1 1 -5  -1  17 o 94.769  2.8172 90.424  5.3388  89.204  7.4664  91.701  7.6369  94.118  3.9665 95.421  4.0017 -1.302399      5.634449  
1 1 1 -5  -1  18 o 102.939 4.3808 108.067 9.0134  110.126 13.022  106.173 12.489  103.855 6.2691 102.023 6.1207 1.831940       8.761535  
1 1 1 -5  -1  19 o 140.025 5.2258 201.147 13.650  198.857 16.531  206.053 24.195  139.569 5.9223 140.482 8.6116 -0.9126892     10.45151  
1 1 1 -5  -1  20 o 78.818  2.3631 62.535  3.7213  60.527  5.1236  64.778  5.4140  77.488  3.3061 80.148  3.3775 -2.660919      4.726229  
1 1 1 -5  -1  21 o 64.394  1.9475 41.707  2.5048  40.226  3.4354  43.388  3.6600  63.183  2.7187 65.606  2.7894 -2.423164      3.895086  
1 1 1 -5  -1  22 o 18.118  1.0479 3.2721  0.3774  2.8036  0.5133  3.8239  0.5570  16.713  1.5355 19.524  1.4264 -2.810555      2.095825  
1 1 1 -5  -1  23 o 29.677  2.0620 0.0000  0.0000  ?       ?       8.8908  1.2239  ?       ?      29.677  2.0620 ?              ?         
1 1 1 -5  -1  24 o 11.627  1.3819 1.3579  0.3117  1.1731  0.4071  1.6197  0.4844  10.598  1.9938 12.656  1.9139 -2.057406      2.763771  
1 1 1 -5  -1  25 o 13.209  0.9638 1.7518  0.2546  1.7518  0.2546  ?       ?       13.209  0.9638 ?       ?      ?              ?         
1 1 1 -5  -1  26 o 21.649  1.0534 4.7170  0.4561  4.7170  0.4561  ?       ?       21.649  1.0534 ?       ?      ?              ?         
1 1 1 -5  -1  27 o 14.809  0.9332 2.1358  0.2395  2.0554  0.2744  2.3928  0.4907  14.289  0.9601 15.328  1.6005 -1.038968      1.866344  
1 1 1 -5  -1  28 o 19.988  0.9101 4.1661  0.3534  4.7509  0.4711  3.4137  0.5344  21.679  1.0866 18.297  1.4603 3.381622       1.820214  
1 1 1 -5  -1  29 o 19.427  1.0341 3.8245  0.4018  3.8245  0.4018  ?       ?       19.427  1.0341 ?       ?      ?              ?         
1 1 1 -5  -1  30 o 8.4345  1.4038 0.7341  0.2368  0.7341  0.2368  ?       ?       8.4345  1.4038 ?       ?      ?              ?         
1 1 1 -5  -1  31 o 13.387  1.8049 2.4686  0.3894  2.8012  0.4482  1.4441  0.7866  16.357  1.3700 10.417  3.3398 5.940102       3.609885  
1 1 1 -5  -1  32 o 3.5948  1.7577 0.0000  0.0000  ?       ?       -0.6966 0.4210  ?       ?      3.5948  1.7577 ?              ?         
1 1 1 -5  -1  33 o 13.904  1.0826 2.0104  0.3011  2.0104  0.3011  ?       ?       13.904  1.0826 ?       ?      ?              ?         
1 1 1 -5  -1  34 f 7.4079  1.7739 0.6376  0.2597  0.6376  0.2597  ?       ?       7.4079  1.7739 ?       ?      ?              ?         
1 1 1 -5  -1  35 o 4.4334  1.3950 0.0512  0.2168  0.0890  0.2428  -0.0979 0.4821  4.1182  1.7326 4.7486  2.1869 -0.6303988     2.790074  
1 1 1 -5  0   1  o 237.012 7.0075 566.294 33.202  577.138 47.828  556.207 46.128  239.183 9.9983 234.842 9.8211 4.341095       14.01499  
1 1 1 -5  0   3  o 164.538 6.8893 270.742 22.513  292.944 34.369  254.057 29.795  170.342 10.088 158.735 9.3850 11.60712       13.77864  
1 1 1 -5  0   4  o 72.581  3.0630 45.634  3.9596  69.569  8.1889  38.330  4.5236  83.296  4.9155 61.865  3.6560 21.43058       6.126085  
1 1 1 -5  0   5  o 260.712 7.7844 691.146 40.587  686.521 57.014  695.899 57.792  259.843 10.971 261.582 11.047 -1.738953      15.56882  
1 1 1 -5  0   6  o 187.715 5.5656 355.441 20.895  355.000 29.549  355.882 29.550  187.597 7.8756 187.832 7.8662 -0.2350006     11.13113  
1 1 1 -5  0   7  o 231.981 6.8811 543.099 31.926  542.906 45.122  543.293 45.178  231.940 9.7270 232.021 9.7358 -0.8058167E-01 13.76225  
1 1 1 -5  0   8  o 365.354 10.899 1356.09 79.639  1357.16 112.762 1355.04 112.492 365.492 15.426 365.216 15.401 0.2761230      21.79786  
1 1 1 -5  0   9  o 190.046 7.9447 363.534 30.181  356.518 41.872  371.121 43.542  188.152 11.127 191.940 11.343 -3.788239      15.88934  
1 1 1 -5  0   10 o 229.978 8.3358 534.513 36.233  530.865 62.292  536.379 44.544  229.047 13.598 230.909 9.6454 -1.861786      16.67153  
1 1 1 -5  0   11 o 375.945 11.275 1444.35 84.757  1464.02 121.465 1425.68 118.325 378.385 16.050 373.505 15.840 4.880005       22.55024  
1 1 1 -5  0   12 o 292.599 8.7371 869.576 51.050  900.404 74.748  842.628 69.887  297.361 12.569 287.836 12.140 9.525238       17.47424  
1 1 1 -5  0   14 o 73.965  2.1971 54.797  3.2492  53.808  4.5259  55.850  4.6676  73.278  3.0882 74.653  3.1262 -1.375458      4.394264  
1 1 1 -5  0   15 o 127.373 3.7829 163.413 9.6311  166.436 13.910  160.630 13.348  128.492 5.4129 126.254 5.2861 2.237961       7.565878  
1 1 1 -5  0   16 f 150.992 5.5206 235.594 15.990  242.576 20.150  223.721 26.277  154.546 6.5190 147.437 8.9113 7.109009       11.04119  
1 1 1 -5  0   17 o 75.559  2.2532 57.166  3.3953  59.801  5.0334  54.965  4.5992  77.143  3.2624 73.974  3.1087 3.168373       4.506310  
1 1 1 -5  0   18 o 62.729  2.6961 39.359  3.3587  42.114  5.1223  37.282  4.4486  64.620  3.9634 60.838  3.6561 3.782093       5.392200  
1 1 1 -5  0   19 o 117.464 3.5078 139.882 8.2370  137.318 11.443  142.639 11.866  116.362 4.9170 118.565 5.0040 -2.203506      7.015516  
1 1 1 -5  0   20 o 70.065  2.1076 49.378  2.9514  47.950  4.0820  50.942  4.2722  69.008  2.9576 71.121  3.0035 -2.113190      4.215265  
1 1 1 -5  0   21 o 34.539  1.2110 11.966  0.8359  11.367  1.1742  12.582  1.1902  33.660  1.7442 35.418  1.6803 -1.757339      2.421930  
1 1 1 -5  0   22 o 54.087  1.6349 29.480  1.7673  30.520  2.5568  28.528  2.4456  54.997  2.3245 53.177  2.2995 1.820381       3.269727  
1 1 1 -5  0   23 o 38.662  1.7343 15.112  1.3351  14.651  1.7943  15.684  1.9984  38.025  2.3594 39.300  2.5425 -1.275646      3.468564  
1 1 1 -5  0   24 o 55.285  1.6861 31.118  1.8639  31.741  2.6701  30.526  2.6031  55.822  2.3916 54.749  2.3773 1.072784       3.372152  
1 1 1 -5  0   25 o 16.576  1.0664 3.0818  0.3140  3.7162  0.3934  1.9693  0.5210  19.231  1.0230 13.920  1.8714 5.310266       2.132776  
1 1 1 -5  0   26 o 25.083  0.9347 6.4197  0.4642  6.9663  0.6323  5.7808  0.6836  26.275  1.2032 23.891  1.4306 2.384069       1.869301  
1 1 1 -5  0   27 o 5.7671  1.4793 0.2934  0.1926  0.3170  0.2147  0.1964  0.4356  5.5748  1.7390 5.9594  2.3936 -0.3845778     2.958598  
1 1 1 -5  0   29 o 11.650  1.1107 1.3795  0.2588  1.3795  0.2588  ?       ?       11.650  1.1107 ?       ?      ?              ?         
1 1 1 -5  0   30 o 20.761  1.8614 0.0000  0.0000  ?       ?       4.5535  0.7729  ?       ?      20.761  1.8614 ?              ?         
1 1 1 -5  0   31 o 17.569  1.3303 2.5656  0.3652  2.1557  0.3958  4.9085  0.9464  14.333  1.3808 20.806  2.2743 -6.472824      2.660609  
1 1 1 -5  0   32 o 7.3456  1.4797 0.4253  0.2003  0.2580  0.2232  1.1166  0.4538  5.0476  1.7763 9.6436  2.3670 -4.596024      2.959384  
1 1 1 -5  0   33 o 6.1332  1.8643 0.4326  0.2489  0.4326  0.2489  ?       ?       6.1332  1.8643 ?       ?      ?              ?         
1 1 1 -5  0   34 o 6.4571  1.9149 0.4974  0.2648  0.4974  0.2648  ?       ?       6.4571  1.9149 ?       ?      ?              ?         
1 1 1 -5  0   35 o 15.965  1.9395 0.0000  0.0000  ?       ?       3.0626  0.6193  ?       ?      15.965  1.9395 ?              ?         
1 1 1 -5  1   2  o 293.074 8.7107 869.326 51.050  862.180 71.483  876.764 72.931  291.866 12.246 294.282 12.391 -2.416016      17.42131  
1 1 1 -5  1   3  o 99.505  4.1457 99.027  8.2318  95.281  11.198  103.430 12.142  97.470  5.7444 101.540 5.9790 -4.070023      8.291379  
1 1 1 -5  1   4  f 128.467 5.3726 162.921 13.598  183.947 21.590  149.094 17.507  135.166 7.9863 121.767 7.1888 13.39860       10.74525  
1 1 1 -5  1   8  o 96.255  2.8415 92.717  5.4687  94.010  7.8464  91.496  7.6262  96.907  4.0484 95.604  3.9884 1.303017       5.683061  
1 1 1 -5  1   9  f 581.969 26.018 3648.52 302.806 3616.82 424.530 3681.36 432.033 579.591 36.623 584.347 36.967 -4.756165      52.03688  
1 1 1 -5  1   10 o 347.213 10.334 1215.95 71.445  1292.40 107.281 1155.02 95.771  356.824 15.033 337.601 14.184 19.22269       20.66816  
1 1 1 -5  1   11 o 143.152 4.2188 204.914 12.047  214.675 17.830  196.715 16.342  146.268 6.0949 140.036 5.8349 6.232208       8.437683  
1 1 1 -5  1   12 o 168.150 4.9684 283.999 16.689  292.664 24.329  276.298 22.936  170.554 7.1322 165.746 6.9189 4.807739       9.936785  
1 1 1 -5  1   13 o 204.273 6.0720 421.462 24.764  437.192 36.325  407.802 33.850  207.782 8.7411 200.764 8.4303 7.017853       12.14401  
1 1 1 -5  1   14 o 53.716  1.6286 28.866  1.7482  29.429  2.5333  28.354  2.4157  54.215  2.3363 53.218  2.2697 0.9973068      3.257254  
1 1 1 -5  1   15 o 136.055 4.0403 186.510 10.976  193.261 16.091  180.635 15.009  138.329 5.8161 133.781 5.6097 4.548691       8.080597  
1 1 1 -5  1   16 o 37.501  1.2405 13.958  0.9243  15.118  1.4079  13.079  1.2253  38.857  1.8116 36.146  1.6949 2.711250       2.480904  
1 1 1 -5  1   17 o 108.893 3.2402 119.411 7.0397  124.763 10.400  114.885 9.5640  111.115 4.6797 106.671 4.4830 4.443893       6.480492  
1 1 1 -5  1   18 o 72.165  3.0848 52.532  4.4433  54.184  6.5325  51.110  6.0614  73.201  4.4620 71.129  4.2608 2.072006       6.169617  
1 1 1 -5  1   19 o 47.576  1.4494 22.640  1.3776  23.780  2.0075  21.624  1.8938  48.705  2.0609 46.446  2.0387 2.259151       2.898876  
1 1 1 -5  1   20 o 36.668  1.1694 13.482  0.8551  13.540  1.1670  13.414  1.2565  36.757  1.5875 36.579  1.7175 0.1778717      2.338831  
1 1 1 -5  1   21 o 39.266  1.2375 15.480  0.9702  15.614  1.3372  15.330  1.4099  39.450  1.6948 39.081  1.8038 0.3685074      2.475044  
1 1 1 -5  1   22 o 62.949  1.8994 40.129  2.3911  40.701  3.4054  39.572  3.3582  63.392  2.6860 62.506  2.6863 0.8853264      3.798791  
1 1 1 -5  1   23 o 43.548  1.9350 19.191  1.6728  18.233  2.2130  20.468  2.5551  42.326  2.6143 44.770  2.8536 -2.444073      3.870048  
1 1 1 -5  1   24 o 35.383  1.1558 12.521  0.8141  14.184  1.2187  11.180  1.0939  37.488  1.6255 33.278  1.6435 4.209503       2.311589  
1 1 1 -5  1   25 o 22.303  0.9295 5.0947  0.4023  5.3853  0.5192  4.6580  0.6364  23.137  1.1221 21.470  1.4821 1.666759       1.858981  
1 1 1 -5  1   26 o 23.884  0.9464 5.8096  0.4401  5.9482  0.5655  5.5966  0.7009  24.282  1.1644 23.487  1.4922 0.7947292      1.892776  
1 1 1 -5  1   27 o 37.069  1.2086 13.961  0.8928  15.538  1.3277  12.660  1.2062  38.968  1.7035 35.169  1.7149 3.798397       2.417187  
1 1 1 -5  1   28 o 25.999  1.1142 6.7838  0.5733  5.7322  0.7534  8.2304  0.8836  23.647  1.5929 28.351  1.5584 -4.703192      2.228445  
1 1 1 -5  1   29 o 15.997  1.0275 2.5984  0.3287  2.5984  0.3287  ?       ?       15.997  1.0275 ?       ?      ?              ?         
1 1 1 -5  1   30 o 13.669  1.3685 1.9290  0.3741  1.9290  0.3741  ?       ?       13.669  1.3685 ?       ?      ?              ?         
1 1 1 -5  1   31 o 8.4662  1.3801 1.1735  0.2565  1.4236  0.2736  -0.6515 0.7391  11.708  1.1682 5.2245  2.5008 6.483558       2.760222  
1 1 1 -5  1   32 o 13.587  1.1246 1.9211  0.3056  1.9211  0.3056  ?       ?       13.587  1.1246 ?       ?      ?              ?         
1 1 1 -5  1   33 o 13.978  1.7962 0.0000  0.0000  ?       ?       2.1886  0.5021  ?       ?      13.978  1.7962 ?              ?         
1 1 1 -5  1   34 o 9.8976  1.4095 1.1350  0.2475  1.0743  0.2903  1.2960  0.4732  9.8631  1.4719 9.9321  2.4043 -0.6895351E-01 2.819085  
1 1 1 -5  1   35 o 13.029  1.6133 2.2021  0.3992  2.5567  0.5422  1.7822  0.5900  14.749  1.8382 11.309  2.6518 3.440207       3.226593  
1 1 1 -5  2   1  o 372.475 11.150 1414.22 83.033  1438.82 119.359 1391.15 115.585 375.556 15.891 369.394 15.645 6.161377       22.30020  
1 1 1 -5  2   2  o 196.345 5.7903 387.447 22.729  394.230 32.695  381.103 31.619  197.998 8.2565 194.691 8.1204 3.306747       11.58058  
1 1 1 -5  2   3  o 369.262 16.071 1402.53 116.944 1581.30 185.399 1284.40 150.708 387.538 23.920 350.986 21.469 36.55249       32.14185  
1 1 1 -5  2   4  o 231.333 9.7307 540.961 45.021  540.961 45.021  ?       ?       231.333 9.7307 ?       ?      ?              ?         
1 1 1 -5  2   5  o 245.221 10.432 0.0000  0.0000  ?       ?       610.837 51.162  ?       ?      245.221 10.432 ?              ?         
1 1 1 -5  2   6  o 107.393 4.5423 0.0000  0.0000  ?       ?       115.640 9.7563  ?       ?      107.393 4.5423 ?              ?         
1 1 1 -5  2   7  o 145.466 4.2841 212.224 12.462  214.223 17.789  210.297 17.464  146.137 6.0865 144.796 6.0306 1.341507       8.568183  
1 1 1 -5  2   8  o 210.624 8.9061 0.0000  0.0000  ?       ?       445.786 37.517  ?       ?      210.624 8.9061 ?              ?         
1 1 1 -5  2   9  o 441.620 19.081 2029.78 168.343 2091.19 245.182 1975.01 231.547 447.663 27.385 435.576 26.579 12.08643       38.16262  
1 1 1 -5  2   10 o 360.009 10.736 1316.41 77.249  1347.53 111.805 1287.98 106.856 364.009 15.357 356.009 15.007 8.000763       21.47268  
1 1 1 -5  2   11 o 218.426 6.4777 477.742 28.138  511.761 42.604  451.424 37.473  225.214 9.4586 211.638 8.8531 13.57599       12.95539  
1 1 1 -5  2   12 o 153.509 4.5333 235.431 13.850  251.226 20.868  222.996 18.516  158.058 6.6013 148.960 6.2149 9.097626       9.066530  
1 1 1 -5  2   13 f 147.884 4.3746 219.644 12.911  228.787 19.016  211.825 17.586  150.711 6.3089 145.057 6.0617 5.654114       8.749117  
1 1 1 -5  2   14 o 81.766  2.4475 67.008  4.0012  65.405  5.5734  68.713  5.7477  80.758  3.4507 82.774  3.4719 -2.015465      4.895039  
1 1 1 -5  2   15 o 120.580 3.5730 146.555 8.6144  148.745 12.355  144.484 12.017  121.450 5.0864 119.711 5.0193 1.738861       7.145976  
1 1 1 -5  2   16 f 97.904  2.9014 96.316  5.6734  99.792  8.2915  93.256  7.7797  99.551  4.1645 96.256  4.0412 3.295731       5.802899  
1 1 1 -5  2   17 o 81.160  3.0340 61.745  4.2545  76.112  8.9392  57.537  4.8376  86.662  5.1575 75.658  3.1970 11.00372       6.068027  
1 1 1 -5  2   18 o 19.659  1.2640 3.8677  0.4450  3.8621  0.5233  3.8823  0.8455  19.642  1.3321 19.677  2.1485 -0.3480148E-01 2.527930  
1 1 1 -5  2   19 o 156.749 4.7324 252.439 14.836  251.845 20.944  253.038 21.019  156.567 6.6886 156.932 6.6968 -0.3652649     9.464886  
1 1 1 -5  2   20 f 41.359  1.2955 16.997  1.0661  18.860  1.6091  15.539  1.4234  43.358  1.8556 39.360  1.8082 3.998543       2.590909  
1 1 1 -5  2   21 o 38.442  1.2217 14.763  0.9320  14.292  1.2343  15.387  1.4215  37.740  1.6352 39.144  1.8157 -1.403145      2.443498  
1 1 1 -5  2   22 o 35.011  1.4499 12.174  0.9001  11.966  1.0487  12.755  1.7540  34.515  1.5193 35.507  2.4699 -0.9919014     2.899714  
1 1 1 -5  2   23 o 19.866  1.7546 3.9807  0.6971  3.9807  0.6971  ?       ?       19.866  1.7546 ?       ?      ?              ?         
1 1 1 -5  2   24 o 9.7639  1.1941 0.9586  0.2332  0.9586  0.2332  ?       ?       9.7639  1.1941 ?       ?      ?              ?         
1 1 1 -5  2   25 o 4.6931  2.2107 0.0000  0.0000  ?       ?       -0.5911 0.5437  ?       ?      4.6931  2.2107 ?              ?         
1 1 1 -5  2   26 o 33.655  1.1279 11.528  0.7544  11.613  1.0141  11.423  1.1289  33.827  1.4990 33.484  1.6858 0.3430977      2.255812  
1 1 1 -5  2   27 o 37.513  1.2226 14.417  0.9166  15.024  1.2934  13.805  1.2990  38.327  1.6873 36.699  1.7698 1.627842       2.445282  
1 1 1 -5  2   28 o 26.366  0.9952 7.1525  0.5177  7.4624  0.6881  6.7481  0.7861  27.081  1.2704 25.652  1.5322 1.429081       1.990389  
1 1 1 -5  2   29 o 16.920  1.0275 2.9106  0.3477  2.9106  0.3477  ?       ?       16.920  1.0275 ?       ?      ?              ?         
1 1 1 -5  2   30 o 6.7361  1.5668 0.5253  0.3034  0.8032  0.3224  -1.6305 0.8980  8.4896  1.9403 4.9827  2.4607 3.506892       3.133685  
1 1 1 -5  2   31 o 8.3113  1.3183 1.0030  0.2652  1.4272  0.3083  -0.2039 0.5201  11.655  1.3227 4.9673  2.2809 6.687913       2.636679  
1 1 1 -5  2   32 o 7.2819  1.5996 0.5978  0.2303  0.5646  0.2624  0.7092  0.4805  6.9944  1.8480 7.5693  2.6114 -0.5749626     3.199140  
1 1 1 -5  2   33 o 7.9708  1.5099 0.8244  0.2412  0.9159  0.2826  0.5788  0.4629  9.0244  1.6252 6.9172  2.5453 2.107229       3.019897  
1 1 1 -5  2   34 o 5.7539  1.4130 0.3805  0.2479  0.6103  0.2699  -0.8584 0.6267  7.1772  1.8638 4.3306  2.1244 2.846641       2.826094  
1 1 1 -5  2   35 f 4.4680  2.0927 -0.1839 0.4683  -0.1839 0.4683  ?       ?       4.4680  2.0927 ?       ?      ?              ?         
1 1 1 -5  3   1  f 149.511 4.4039 223.620 13.138  233.761 19.396  215.024 17.858  152.623 6.3542 146.399 6.0992 6.224091       8.807738  
1 1 1 -5  3   2  o 352.727 14.973 1269.96 105.627 1269.96 105.627 ?       ?       352.727 14.973 ?       ?      ?              ?         
1 1 1 -5  3   3  o 59.806  2.5847 24.194  2.2487  56.176  6.6269  20.032  2.3905  74.872  4.4255 44.741  2.6715 30.13173       5.169335  
1 1 1 -5  3   5  o 111.206 4.7039 0.0000  0.0000  ?       ?       124.067 10.462  ?       ?      111.206 4.7039 ?              ?         
1 1 1 -5  3   6  f 371.703 11.210 1418.18 83.331  1428.68 118.713 1407.98 117.002 373.023 15.912 370.382 15.795 2.640808       22.42040  
1 1 1 -5  3   7  o 124.270 3.6788 152.344 9.0302  140.587 11.717  169.545 14.172  118.467 4.9451 130.072 5.4478 -11.60585      7.357511  
1 1 1 -5  3   8  o 550.930 24.443 3228.22 268.193 3069.82 360.068 3425.61 401.940 536.878 33.533 564.982 35.571 -28.10388      48.88553  
1 1 1 -5  3   9  o 359.815 10.720 1309.83 76.990  1361.56 113.224 1265.33 105.001 366.309 15.455 353.320 14.859 12.98904       21.43933  
1 1 1 -5  3   10 o 163.868 4.8298 268.676 15.789  281.336 23.356  258.023 21.425  167.398 6.9763 160.339 6.6813 7.059418       9.659607  
1 1 1 -5  3   11 f 172.496 5.0970 298.313 17.541  312.213 25.929  286.584 23.818  176.169 7.3591 168.824 7.0542 7.344696       10.19403  
1 1 1 -5  3   12 o 277.749 8.3139 786.721 46.176  778.314 64.614  795.497 66.014  276.262 11.694 279.236 11.821 -2.974060      16.62778  
1 1 1 -5  3   13 o 119.697 3.5567 142.487 8.4394  133.229 11.087  155.239 13.013  115.150 4.8143 124.244 5.2368 -9.094254      7.113481  
1 1 1 -5  3   14 o 256.714 7.7729 679.643 39.908  680.849 56.619  678.453 56.258  256.922 11.019 256.507 10.966 0.4152222      15.54576  
1 1 1 -5  3   15 o 30.150  1.0671 9.0729  0.6403  10.394  0.9310  7.8871  0.8821  32.228  1.4444 28.072  1.5711 4.155918       2.134188  
1 1 1 -5  3   16 o 33.591  1.1152 11.323  0.7470  11.732  1.0295  10.867  1.0856  34.236  1.5035 32.946  1.6475 1.289288       2.230454  
1 1 1 -5  3   17 o 114.585 4.8823 134.376 11.172  130.376 15.313  138.928 16.337  112.813 6.7868 116.357 7.0204 -3.544113      9.764518  
1 1 1 -5  3   18 o 49.654  1.5168 24.714  1.5059  25.438  2.1506  24.018  2.1095  50.367  2.1349 48.941  2.1551 1.426563       3.033536  
1 1 1 -5  3   19 o 115.735 3.4685 135.674 8.0027  143.226 11.910  129.458 10.806  118.612 5.0204 112.857 4.7873 5.754257       6.937089  
1 1 1 -5  3   20 o 24.964  1.0215 6.0924  0.4900  5.7271  0.6055  6.7862  0.8343  23.912  1.2660 26.016  1.6035 -2.104448      2.043022  
1 1 1 -5  3   21 o 100.258 3.0379 103.243 6.0860  100.981 8.3976  105.745 8.8327  99.141  4.2352 101.374 4.3565 -2.232910      6.075822  
1 1 1 -5  3   22 o 41.890  1.9283 17.597  1.6044  20.041  2.4478  15.757  2.1243  44.399  2.7566 39.382  2.6970 5.016697       3.856511  
1 1 1 -5  3   23 o 21.335  1.0933 4.7878  0.4388  6.5278  0.6148  2.9800  0.6266  25.493  1.2057 17.176  1.8241 8.317337       2.186568  
1 1 1 -5  3   24 o 31.305  1.0919 9.9393  0.6769  10.202  0.9037  9.6032  1.0219  31.803  1.4207 30.807  1.6585 0.9958916      2.183835  
1 1 1 -5  3   25 o 45.815  1.4364 21.461  1.3154  22.394  1.8955  20.593  1.8270  46.778  2.0261 44.852  2.0366 1.925488       2.872780  
1 1 1 -5  3   26 o 21.867  1.0447 5.0666  0.4359  5.8992  0.5716  3.9087  0.6740  24.168  1.1824 19.565  1.7226 4.603210       2.089338  
1 1 1 -5  3   27 o 25.024  1.2342 6.3493  0.6177  6.3493  0.6177  ?       ?       25.024  1.2342 ?       ?      ?              ?         
1 1 1 -5  3   29 o 10.347  1.5191 1.7312  0.3737  2.3308  0.4136  -0.9294 0.8713  15.039  1.3753 5.6556  2.7092 9.382900       3.038231  
1 1 1 -5  3   30 o 13.769  1.2195 2.0025  0.2829  1.9734  0.3228  2.0987  0.5876  13.815  1.1682 13.723  2.1410 0.9123135E-01  2.438962  
1 1 1 -5  3   31 o 4.9288  1.3352 0.0648  0.2488  0.4419  0.2790  -1.4010 0.5500  6.2912  1.9862 3.5665  1.7850 2.724748       2.670406  
1 1 1 -5  3   32 o 9.8395  1.4651 1.3223  0.2590  1.5520  0.3035  0.7064  0.4968  12.139  1.2501 7.5397  2.6502 4.599547       2.930230  
1 1 1 -5  3   34 o 5.0967  2.2349 0.1213  0.4357  0.1213  0.4357  ?       ?       5.0967  2.2349 ?       ?      ?              ?         
1 1 1 -5  4   1  o 159.221 4.7082 254.718 14.993  254.044 21.157  255.398 21.249  159.010 6.6526 159.432 6.6641 -0.4220886     9.416332  
1 1 1 -5  4   2  o 174.864 7.3440 307.850 25.568  292.056 34.256  327.716 38.419  169.892 10.082 179.836 10.682 -9.944107      14.68810  
1 1 1 -5  4   3  o 80.405  2.3823 63.684  3.7808  58.613  4.8937  71.193  5.9547  76.506  3.1983 84.305  3.5316 -7.798744      4.764614  
1 1 1 -5  4   4  o 78.233  2.3073 61.246  3.6079  62.738  5.2159  59.878  4.9959  79.144  3.2952 77.321  3.2306 1.822701       4.614652  
1 1 1 -5  4   5  o 84.600  2.4962 71.533  4.2170  69.247  5.7730  74.148  6.1748  83.156  3.4712 86.044  3.5881 -2.888031      4.992383  
1 1 1 -5  4   6  o 163.636 4.8425 267.887 15.803  257.817 21.406  279.950 23.429  160.282 6.6775 166.990 7.0150 -6.707596      9.684982  
1 1 1 -5  4   7  f 307.995 13.045 958.724 79.723  896.338 105.124 1043.17 122.309 296.560 17.724 319.430 19.145 -22.86932      26.08950  
1 1 1 -5  4   8  o 272.859 11.488 754.856 62.621  777.015 91.167  735.062 86.165  276.585 16.481 269.133 16.008 7.452576       22.97533  
1 1 1 -5  4   9  o 396.213 11.852 1599.79 93.870  1632.60 135.384 1569.42 130.268 400.048 16.921 392.377 16.600 7.670868       23.70385  
1 1 1 -5  4   10 o 127.257 3.7504 162.366 9.5446  163.721 13.600  161.051 13.398  127.779 5.3219 126.735 5.2859 1.044006       7.500852  
1 1 1 -5  4   11 o 336.966 10.136 1164.29 68.311  1161.51 96.309  1167.11 96.907  336.577 14.307 337.355 14.363 -0.7784119     20.27273  
1 1 1 -5  4   12 o 138.250 4.9997 194.315 13.217  187.335 22.001  198.256 16.533  136.113 8.0819 140.388 5.8882 -4.275238      9.999414  
1 1 1 -5  4   13 o 170.411 5.0616 293.814 17.250  292.412 24.265  295.247 24.529  170.006 7.1365 170.816 7.1798 -0.8101959     10.12324  
1 1 1 -5  4   14 f 192.320 5.7565 376.747 22.119  366.926 30.470  387.691 32.162  189.724 8.0299 194.916 8.2503 -5.191467      11.51294  
1 1 1 -5  4   15 o 85.519  3.1351 72.630  4.9537  70.986  5.9276  76.435  9.0199  84.055  3.5260 86.984  5.1848 -2.928673      6.270171  
1 1 1 -5  4   16 o 111.787 4.7454 127.424 10.593  132.071 15.506  123.357 14.506  113.655 6.8217 109.919 6.5985 3.735504       9.490808  
1 1 1 -5  4   17 o 106.511 3.1722 114.621 6.7521  112.195 9.3283  117.290 9.7861  105.344 4.4275 107.678 4.5442 -2.334290      6.344488  
1 1 1 -5  4   18 o 93.040  2.7671 87.196  5.1421  84.835  7.0581  89.866  7.5068  91.713  3.8479 94.366  3.9775 -2.652832      5.534138  
1 1 1 -5  4   19 f 24.319  1.0960 5.9973  0.5217  7.4777  0.7426  4.5539  0.7332  27.324  1.3588 21.313  1.7201 6.010761       2.192048  
1 1 1 -5  4   20 o 45.237  1.4360 20.583  1.2976  21.159  1.8066  19.970  1.8649  45.898  1.9681 44.577  2.0917 1.320988       2.872069  
1 1 1 -5  4   21 o 88.331  3.8923 82.035  6.8667  85.116  10.036  79.323  9.4152  89.820  5.5870 86.842  5.4209 2.977470       7.784609  
1 1 1 -5  4   22 o 53.815  1.6476 29.341  1.7726  30.289  2.5477  28.452  2.4680  54.657  2.3306 52.974  2.3294 1.683796       3.295175  
1 1 1 -5  4   23 o 22.420  1.1299 5.0488  0.5067  5.0488  0.5067  ?       ?       22.420  1.1299 ?       ?      ?              ?         
1 1 1 -5  4   24 o 21.401  1.0577 4.6796  0.4317  4.8058  0.5395  4.4549  0.7199  21.843  1.2350 20.960  1.7174 0.8832092      2.115307  
1 1 1 -5  4   25 o 7.9618  1.6603 0.6686  0.2557  0.6686  0.2557  ?       ?       7.9618  1.6603 ?       ?      ?              ?         
1 1 1 -5  4   26 o 19.888  1.1258 3.9956  0.4478  3.9956  0.4478  ?       ?       19.888  1.1258 ?       ?      ?              ?         
1 1 1 -5  4   27 f 24.318  0.9963 5.9798  0.4648  5.8587  0.5783  6.2010  0.7815  24.035  1.2029 24.600  1.5884 -0.5647087     1.992519  
1 1 1 -5  4   28 o 9.2053  1.5298 0.8754  0.2816  0.8754  0.2816  ?       ?       9.2053  1.5298 ?       ?      ?              ?         
1 1 1 -5  4   29 o 14.326  1.9093 2.6339  0.3523  2.7488  0.3790  1.9032  0.9560  16.397  1.1558 12.256  3.6394 4.140562       3.818541  
1 1 1 -5  4   30 o 11.649  1.2525 1.4147  0.2918  1.4147  0.2918  ?       ?       11.649  1.2525 ?       ?      ?              ?         
1 1 1 -5  4   31 o 13.323  1.2365 1.9402  0.2908  1.9397  0.3412  1.9414  0.5561  13.600  1.2543 13.046  2.1314 0.5537634      2.473063  
1 1 1 -5  4   33 o 5.4541  1.7019 0.1323  0.3707  0.3263  0.4440  -0.3141 0.6734  5.7850  2.3817 5.1232  2.4317 0.6618533      3.403758  
1 1 1 -5  4   34 o 6.9509  1.2284 0.6361  0.2687  1.1345  0.3116  -0.8105 0.5308  10.038  1.5522 3.8640  1.9044 6.173703       2.456797  
1 1 1 -5  5   1  o 43.815  1.8871 13.690  1.2571  11.319  1.3498  29.198  3.4522  33.634  2.0065 53.996  3.1968 -20.36135      3.774298  
1 1 1 -5  5   3  o 111.288 3.2784 124.207 7.2959  125.469 10.424  122.995 10.215  111.840 4.6602 110.735 4.6124 1.105026       6.556799  
1 1 1 -5  5   4  o 119.990 3.5315 144.261 8.4692  147.623 12.253  141.186 11.720  121.324 5.0496 118.657 4.9385 2.666962       7.063053  
1 1 1 -5  5   5  o 79.339  3.3320 63.003  5.2872  63.003  5.2872  ?       ?       79.339  3.3320 ?       ?      ?              ?         
1 1 1 -5  5   6  o 267.814 11.295 728.693 60.492  722.315 84.793  735.304 86.326  266.640 15.900 268.988 16.046 -2.347748      22.58997  
1 1 1 -5  5   7  o 108.165 4.5125 113.165 9.4895  134.652 15.821  101.090 11.860  115.886 6.8262 100.444 5.9037 15.44201       9.024956  
1 1 1 -5  5   8  o 178.484 5.2590 319.527 18.765  325.528 27.025  313.940 26.076  180.096 7.5030 176.873 7.3713 3.223450       10.51808  
1 1 1 -5  5   9  o 415.991 12.526 1777.03 104.204 1762.71 146.183 1791.82 148.579 414.333 17.641 417.649 17.788 -3.316254      25.05183  
1 1 1 -5  5   10 o 93.769  2.7680 87.958  5.1850  85.714  7.1310  90.476  7.5527  92.504  3.8544 95.034  3.9737 -2.530037      5.535931  
1 1 1 -5  5   11 o 195.457 5.8005 384.902 22.631  372.037 30.878  399.836 33.267  191.973 8.0422 198.941 8.3610 -6.967575      11.60099  
1 1 1 -5  5   12 o 170.991 7.1840 0.0000  0.0000  ?       ?       295.485 24.568  ?       ?      170.991 7.1840 ?              ?         
1 1 1 -5  5   13 o 217.796 6.5310 484.690 28.447  481.431 39.956  488.039 40.509  217.070 9.2035 218.521 9.2689 -1.451401      13.06207  
1 1 1 -5  5   14 o 66.184  1.9813 43.635  2.6110  46.934  3.9243  41.015  3.4976  68.409  2.8682 63.959  2.7342 4.450367       3.962665  
1 1 1 -5  5   15 o 128.897 7.7520 170.393 19.984  170.393 19.984  ?       ?       128.897 7.7520 ?       ?      ?              ?         
1 1 1 -5  5   16 o 13.302  1.6600 2.1936  0.3098  2.3977  0.3425  1.2779  0.7257  15.479  1.1064 11.126  3.1303 4.353882       3.320076  
1 1 1 -5  5   17 o 103.110 3.0714 107.113 6.3158  112.740 9.3698  102.427 8.5501  105.558 4.4382 100.663 4.2469 4.894501       6.142796  
1 1 1 -5  5   18 o 116.242 3.4744 137.247 8.0759  135.909 11.288  138.650 11.559  115.675 4.8792 116.810 4.9477 -1.135040      6.948860  
1 1 1 -5  5   19 f 128.345 3.8889 169.365 9.9710  165.137 13.717  174.103 14.519  126.706 5.4130 129.984 5.5850 -3.277573      7.777726  
1 1 1 -5  5   20 o 92.285  4.0316 88.835  7.4332  91.731  10.819  86.245  10.230  93.656  5.7759 90.914  5.6262 2.741852       8.063252  
1 1 1 -5  5   21 o 45.881  1.7883 20.720  1.5201  22.921  2.7834  19.785  1.8147  47.468  2.9319 44.294  2.0484 3.173485       3.576599  
1 1 1 -5  5   22 o 28.882  1.0731 8.1695  0.5921  7.6721  0.7261  9.1561  1.0226  27.630  1.3140 30.134  1.6968 -2.504379      2.146099  
1 1 1 -5  5   23 o 25.470  1.0483 6.3942  0.4980  6.1438  0.5985  6.9576  0.8977  24.715  1.2107 26.225  1.7116 -1.510374      2.096508  
1 1 1 -5  5   24 o 6.1973  2.7051 0.0000  0.0000  ?       ?       -0.0887 0.6323  ?       ?      6.1973  2.7051 ?              ?         
1 1 1 -5  5   26 o 29.597  1.0792 8.7695  0.6186  8.3304  0.7746  9.5427  1.0279  28.651  1.3518 30.543  1.6828 -1.891516      2.158469  
1 1 1 -5  5   27 o 18.235  1.7951 0.0000  0.0000  ?       ?       3.4443  0.6547  ?       ?      18.235  1.7951 ?              ?         
1 1 1 -5  5   28 o 23.914  1.4706 6.0798  0.6472  6.0315  0.7774  6.1888  1.1682  24.066  1.6152 23.763  2.4581 0.3024578      2.941260  
1 1 1 -5  5   29 o 6.6600  2.9946 0.0000  0.0000  ?       ?       -0.0570 0.8350  ?       ?      6.6600  2.9946 ?              ?         
1 1 1 -5  5   30 o 9.8975  1.4875 1.0418  0.2945  1.0418  0.2945  ?       ?       9.8975  1.4875 ?       ?      ?              ?         
1 1 1 -5  5   31 o 3.8799  1.9228 0.0000  0.0000  ?       ?       -1.0656 0.5604  ?       ?      3.8799  1.9228 ?              ?         
1 1 1 -5  5   32 o 5.7574  1.8103 0.1178  0.4013  0.1524  0.4892  0.0468  0.7013  5.5372  2.3979 5.9777  2.7128 -0.4405847     3.620633  
1 1 1 -5  5   33 o 12.965  2.3600 0.0000  0.0000  ?       ?       2.0956  0.5893  ?       ?      12.965  2.3600 ?              ?         
1 1 1 -5  5   34 o 3.8502  1.9186 0.0000  0.0000  ?       ?       -1.0871 0.5933  ?       ?      3.8502  1.9186 ?              ?         
1 1 1 -5  6   1  o 67.632  2.0045 45.639  2.7038  43.912  3.6633  47.705  4.0072  66.233  2.7655 69.030  2.9025 -2.797714      4.009009  
1 1 1 -5  6   2  o 21.907  0.7655 4.7950  0.3352  4.5728  0.4663  5.0327  0.4821  21.383  1.0904 22.432  1.0746 -1.049545      1.530939  
1 1 1 -5  6   3  o 251.432 7.4589 638.926 37.506  642.722 53.407  635.231 52.682  252.159 10.590 250.706 10.507 1.452744       14.91778  
1 1 1 -5  6   4  o 121.107 3.5730 146.949 8.6543  146.286 12.203  147.619 12.275  120.833 5.0496 121.382 5.0566 -0.5489807     7.146098  
1 1 1 -5  6   5  f 295.574 12.496 889.719 73.818  869.714 102.058 911.667 106.899 292.158 17.466 298.990 17.877 -6.831512      24.99297  
1 1 1 -5  6   6  o 115.877 3.4065 134.067 7.8767  139.930 11.620  129.083 10.714  118.210 4.9151 113.543 4.7179 4.667503       6.812936  
1 1 1 -5  6   7  o 96.220  2.8551 92.617  5.4921  94.704  7.9076  90.673  7.6337  97.265  4.0650 95.174  4.0104 2.090828       5.710278  
1 1 1 -5  6   8  o 387.223 11.620 1531.42 89.954  1505.70 125.112 1558.94 129.428 383.929 16.294 390.517 16.571 -6.587585      23.23984  
1 1 1 -5  6   9  o 151.111 4.4574 229.272 13.469  227.136 18.849  231.501 19.254  150.395 6.2665 151.826 6.3408 -1.430542      8.914892  
1 1 1 -5  6   10 o 102.344 3.0254 104.907 6.1888  107.578 8.9425  102.452 8.5738  103.591 4.3163 101.097 4.2404 2.493767       6.050711  
1 1 1 -5  6   11 o 127.641 3.7873 160.837 9.5285  180.826 15.096  147.599 12.285  134.079 5.6295 121.203 5.0679 12.87615       7.574623  
1 1 1 -5  6   12 o 176.777 6.5231 315.260 21.377  328.442 38.540  309.402 25.692  178.775 10.779 174.779 7.3498 3.996826       13.04625  
1 1 1 -5  6   13 o 95.158  2.8289 90.306  5.3506  85.118  7.1077  97.092  8.1282  92.044  3.8611 98.272  4.1355 -6.227852      5.657789  
1 1 1 -5  6   14 o 135.653 5.7768 188.525 15.657  183.866 21.573  193.709 22.759  133.932 8.0539 137.373 8.2838 -3.441071      11.55360  
1 1 1 -5  6   15 f 83.482  3.0100 71.300  4.9510  81.964  6.8344  59.525  7.1820  90.220  3.7876 76.745  4.6791 13.47485       6.020020  
1 1 1 -5  6   16 o 136.883 4.1010 190.467 11.206  183.999 15.293  197.966 16.467  134.428 5.6883 139.338 5.9091 -4.910049      8.202064  
1 1 1 -5  6   17 o 150.028 4.5112 229.699 13.503  220.980 18.343  240.013 19.951  147.005 6.2388 153.051 6.5177 -6.045685      9.022394  
1 1 1 -5  6   18 o 41.486  1.3523 17.157  1.1084  16.612  1.4482  17.928  1.7221  40.704  1.7790 42.268  2.0371 -1.563850      2.704582  
1 1 1 -5  6   19 o 18.047  2.2462 3.4897  0.7172  3.6999  0.8633  3.0214  1.2884  19.181  2.2503 16.912  3.8882 2.269014       4.492383  
1 1 1 -5  6   20 o 6.0693  2.7527 -0.4065 0.7209  -0.4065 0.7209  ?       ?       6.0693  2.7527 ?       ?      ?              ?         
1 1 1 -5  6   21 o 45.303  1.4203 20.735  1.2864  21.210  1.8096  20.250  1.8291  45.835  1.9740 44.770  2.0428 1.064754       2.840689  
1 1 1 -5  6   22 o 29.340  1.0873 8.4119  0.6060  7.8800  0.7382  9.5116  1.0614  27.991  1.3186 30.689  1.7292 -2.698351      2.174569  
1 1 1 -5  6   23 o 21.626  1.0873 4.4251  0.4140  4.1206  0.4754  5.3814  0.8425  20.234  1.1747 23.018  1.8300 -2.784224      2.174599  
1 1 1 -5  6   24 o 8.1905  1.6343 0.7051  0.2582  0.7051  0.2582  ?       ?       8.1905  1.6343 ?       ?      ?              ?         
1 1 1 -5  6   25 o 32.267  1.1465 10.669  0.7364  11.355  1.0175  9.9145  1.0672  33.399  1.5232 31.136  1.7139 2.263529       2.292903  
1 1 1 -5  6   26 o 19.072  1.0672 3.5864  0.3601  3.4436  0.4171  4.0040  0.7133  18.444  1.1307 19.701  1.8104 -1.257339      2.134499  
1 1 1 -5  6   27 o 28.034  1.6386 7.8603  0.8806  11.981  1.4498  5.4514  1.1085  33.600  2.1574 22.467  2.4670 11.13368       3.277288  
1 1 1 -5  6   29 o 14.129  1.2071 2.0708  0.3411  2.0708  0.3411  ?       ?       14.129  1.2071 ?       ?      ?              ?         
1 1 1 -5  6   31 o 11.652  2.1437 1.6971  0.5005  1.1682  0.6203  2.6834  0.8471  9.2442  2.9661 14.061  3.0959 -4.816475      4.287494  
1 1 1 -5  6   32 o 4.4035  1.3859 -0.0434 0.2563  0.1795  0.2841  -1.0198 0.5945  4.7809  1.9277 4.0262  1.9917 0.7546782      2.771792  
1 1 1 -5  6   33 o 7.4907  1.3655 0.8212  0.2928  1.2354  0.3379  -0.4274 0.5866  10.413  1.6225 4.5683  2.1967 5.844652       2.730900  
1 1 1 -5  7   1  o 163.099 4.8085 265.861 15.631  253.744 21.076  280.672 23.303  159.003 6.6276 167.195 6.9687 -8.192169      9.617077  
1 1 1 -5  7   2  o 104.903 3.0838 109.937 6.4577  106.169 8.8110  114.310 9.4921  102.968 4.2785 106.837 4.4423 -3.869179      6.167662  
1 1 1 -5  7   3  o 153.562 6.4081 235.456 19.574  222.431 26.100  252.201 29.593  148.767 8.7719 158.357 9.3437 -9.589645      12.81610  
1 1 1 -5  7   4  f 478.831 20.870 2410.25 199.867 2405.03 281.971 2415.51 283.343 478.343 29.474 479.319 29.557 -0.9761353     41.74097  
1 1 1 -5  7   5  o 202.942 5.9704 413.541 24.233  412.827 34.212  414.260 34.330  202.767 8.4362 203.117 8.4508 -0.3501740     11.94090  
1 1 1 -5  7   6  o 143.947 4.2403 207.636 12.205  210.250 17.462  205.138 17.067  144.831 6.0283 143.063 5.9649 1.767975       8.480619  
1 1 1 -5  7   7  o 396.800 11.908 1609.62 94.456  1579.79 131.150 1641.78 136.152 393.064 16.683 400.535 16.996 -7.470428      23.81597  
1 1 1 -5  7   8  o 231.773 6.8755 542.443 31.869  537.849 44.729  547.180 45.417  230.784 9.6907 232.762 9.7561 -1.977966      13.75108  
1 1 1 -5  7   9  o 93.093  2.7507 86.714  5.1157  84.457  7.0388  89.240  7.4480  91.814  3.8332 94.373  3.9461 -2.558868      5.501346  
1 1 1 -5  7   10 o 133.447 3.9385 178.864 10.504  174.814 14.520  183.310 15.213  131.872 5.5054 135.023 5.6337 -3.150024      7.877005  
1 1 1 -5  7   11 o 42.525  1.2967 18.097  1.1029  18.202  1.5630  17.993  1.5564  42.647  1.8325 42.402  1.8353 0.2453117      2.593482  
1 1 1 -5  7   12 o 126.322 3.7498 160.637 9.4638  156.574 13.031  165.171 13.767  124.648 5.2270 127.995 5.3780 -3.347244      7.499669  
1 1 1 -5  7   13 o 228.278 10.213 552.217 46.027  508.597 59.654  616.384 72.352  218.159 13.672 238.397 15.175 -20.23833      20.42547  
1 1 1 -5  7   14 o 117.757 3.5119 138.362 8.1856  128.193 10.691  152.769 12.725  112.653 4.7451 122.860 5.1787 -10.20731      7.023888  
1 1 1 -5  7   15 f 102.958 3.0677 106.647 6.2964  102.129 8.5046  112.127 9.3667  100.580 4.2278 105.336 4.4461 -4.755768      6.135321  
1 1 1 -5  7   16 o 134.484 4.0330 184.292 10.843  181.508 15.079  187.273 15.603  133.457 5.6494 135.511 5.7571 -2.053848      8.065989  
1 1 1 -5  7   17 o 31.739  1.1942 10.127  0.7529  11.585  1.0716  8.7050  1.0580  34.007  1.5755 29.471  1.7949 4.536123       2.388331  
1 1 1 -5  7   18 o 25.258  1.7812 6.2585  0.8373  5.9960  1.0036  6.8593  1.5184  24.436  2.0536 26.081  2.9109 -1.644976      3.562433  
1 1 1 -5  7   19 o 16.133  1.1667 2.6079  0.3764  2.6079  0.3764  ?       ?       16.133  1.1667 ?       ?      ?              ?         
1 1 1 -5  7   20 f 94.651  2.8912 92.598  5.4715  91.698  7.6307  93.550  7.8496  94.208  4.0500 95.095  4.1272 -0.8877106     5.782399  
1 1 1 -5  7   21 o 26.706  1.2896 7.1664  0.6888  7.1664  0.6888  ?       ?       26.706  1.2896 ?       ?      ?              ?         
1 1 1 -5  7   22 o 15.374  1.2024 1.9487  0.2858  1.7359  0.3100  3.1545  0.7380  13.139  1.1798 17.610  2.0956 -4.470107      2.404839  
1 1 1 -5  7   23 o 33.834  1.1878 11.610  0.8008  12.949  1.1477  10.339  1.1179  35.757  1.6048 31.912  1.7515 3.844946       2.375553  
1 1 1 -5  7   24 o 25.266  1.0452 6.3795  0.4993  6.1867  0.6093  6.7737  0.8713  24.749  1.2309 25.783  1.6896 -1.034224      2.090409  
1 1 1 -5  7   25 o 24.546  1.1031 5.8828  0.5114  5.4026  0.6175  6.9319  0.9127  23.080  1.3378 26.012  1.7544 -2.932259      2.206224  
1 1 1 -5  7   26 o 25.073  1.4186 6.2522  0.6456  5.8581  0.7570  7.3030  1.2360  23.886  1.5846 26.260  2.3534 -2.373940      2.837188  
1 1 1 -5  7   28 o 13.924  1.4827 2.1686  0.3142  2.2019  0.3528  2.0407  0.6913  14.636  1.2052 13.213  2.7094 1.422749       2.965345  
1 1 1 -5  7   29 o 12.232  1.6320 2.0128  0.3313  2.3065  0.3882  1.2243  0.6360  14.816  1.3099 9.6472  2.9897 5.169164       3.264042  
1 1 1 -5  7   30 o 11.705  2.2255 2.0001  0.5561  2.3510  0.7076  1.4329  0.8996  13.674  2.6829 9.7358  3.5515 3.938088       4.450906  
1 1 1 -5  7   31 o 8.9682  1.6949 0.9862  0.2726  0.9714  0.3059  1.0434  0.6007  9.2478  1.7184 8.6885  2.9220 0.5592155      3.389796  
1 1 1 -5  7   32 o 5.6104  1.6651 -0.0637 0.2678  -0.2926 0.2980  0.8980  0.6108  3.3644  1.6051 7.8565  2.9180 -4.492085      3.330272  
1 1 1 -5  7   33 o 4.5725  1.9440 0.1231  0.3110  0.1231  0.3110  ?       ?       4.5725  1.9440 ?       ?      ?              ?         
1 1 1 -5  8   1  o 61.490  2.5694 37.829  3.1592  37.282  4.4147  38.403  4.5228  61.035  3.6166 61.945  3.6507 -0.9107056     5.138781  
1 1 1 -5  8   2  o 310.632 13.140 984.129 81.628  975.403 114.483 993.153 116.419 309.255 18.509 312.008 18.656 -2.752563      26.28045  
1 1 1 -5  8   3  o 564.124 17.098 3259.75 191.539 3057.58 253.433 3529.05 292.503 544.582 23.269 583.666 25.057 -39.08398      34.19505  
1 1 1 -5  8   4  o 268.037 7.9358 720.491 42.382  687.092 57.039  761.659 63.326  261.188 10.919 274.885 11.519 -13.69724      15.87163  
1 1 1 -5  8   5  o 431.079 12.939 1894.55 111.236 1815.42 150.620 1989.51 164.982 421.439 17.870 440.720 18.717 -19.28128      25.87787  
1 1 1 -5  8   6  o 413.740 12.467 1753.29 102.958 1693.06 140.439 1823.28 151.386 406.286 17.283 421.194 17.971 -14.90799      24.93329  
1 1 1 -5  8   7  o 105.597 3.1119 111.632 6.5675  109.038 9.0837  114.473 9.5065  104.315 4.3540 106.879 4.4473 -2.563293      6.223811  
1 1 1 -5  8   8  o 81.760  2.4330 66.926  3.9768  66.183  5.5348  67.718  5.7177  81.292  3.4042 82.227  3.4768 -0.9344711     4.865904  
1 1 1 -5  8   9  o 105.494 3.1105 111.143 6.5389  106.029 8.8070  117.426 9.7612  102.811 4.2831 108.177 4.5117 -5.365982      6.220989  
1 1 1 -5  8   10 o 182.617 5.4285 335.799 19.732  318.140 26.396  358.167 29.707  177.278 7.4447 187.956 7.9026 -10.67735      10.85699  
1 1 1 -5  8   11 o 82.569  3.4675 67.070  5.6224  61.033  7.1780  76.653  9.0441  77.902  4.6071 87.237  5.1836 -9.335129      6.935043  
1 1 1 -5  8   12 o 132.855 5.6478 178.064 14.844  164.907 19.355  196.856 23.131  127.111 7.6133 138.598 8.3445 -11.48665      11.29569  
1 1 1 -5  8   13 o 48.016  1.4665 23.060  1.4070  24.003  2.0427  22.209  1.9408  48.948  2.0866 47.084  2.0610 1.864151       2.932902  
1 1 1 -5  8   14 o 73.112  2.1740 53.714  3.1789  53.631  4.4987  53.798  4.4926  73.055  3.0790 73.169  3.0700 -0.1143036     4.348010  
1 1 1 -5  8   15 o 106.559 3.1785 114.454 6.7524  109.607 9.1216  120.330 10.043  104.104 4.3810 109.014 4.6065 -4.909386      6.357087  
1 1 1 -5  8   16 o 104.287 3.1385 109.385 6.5117  103.976 8.6936  116.299 9.8282  101.409 4.2864 107.165 4.5855 -5.756294      6.276982  
1 1 1 -5  8   17 o 31.829  1.9010 10.293  1.1891  12.594  1.6926  8.0501  1.6709  35.397  2.3909 28.262  2.9560 7.135218       3.801954  
1 1 1 -5  8   18 o 19.005  1.1355 2.7612  0.3171  2.4314  0.3391  5.0541  0.8941  15.582  1.0882 22.429  1.9932 -6.846858      2.270934  
1 1 1 -5  8   19 o 44.117  1.4164 19.541  1.2403  19.115  1.6474  20.099  1.8843  43.581  1.8901 44.654  2.1100 -1.072441      2.832712  
1 1 1 -5  8   20 o 27.019  1.1507 7.4158  0.6086  7.6994  0.7925  7.0082  0.9501  27.675  1.4318 26.363  1.8019 1.311808       2.301498  
1 1 1 -5  8   21 f 33.334  1.1876 11.127  0.7705  10.831  0.9766  11.615  1.2538  32.785  1.4894 33.883  1.8502 -1.097706      2.375220  
1 1 1 -5  8   22 o 3.7499  1.3491 -0.6506 0.2331  -0.6085 0.2476  -0.9784 0.6906  2.5371  1.2607 4.9628  2.3856 -2.425741      2.698284  
1 1 1 -5  8   23 f 23.762  1.1645 5.9959  0.5233  6.7425  0.6690  4.8189  0.8399  25.829  1.2950 21.695  1.9358 4.133871       2.328988  
1 1 1 -5  8   24 o 8.7134  1.7523 0.8035  0.2946  0.8035  0.2946  ?       ?       8.7134  1.7523 ?       ?      ?              ?         
1 1 1 -5  8   25 o 13.960  1.8135 2.5856  0.3501  2.8252  0.3848  1.4304  0.8447  16.702  1.1519 11.219  3.4393 5.482885       3.627022  
1 1 1 -5  8   26 o 9.3936  1.6996 0.9648  0.2609  0.9778  0.2838  0.8936  0.6641  9.7540  1.4546 9.0333  3.0723 0.7207117      3.399266  
1 1 1 -5  8   27 o 17.937  1.2420 3.2978  0.4456  3.2978  0.4456  ?       ?       17.937  1.2420 ?       ?      ?              ?         
1 1 1 -5  8   28 o 5.7984  1.9736 0.3563  0.2741  0.3563  0.2741  ?       ?       5.7984  1.9736 ?       ?      ?              ?         
1 1 1 -5  8   29 o 7.9744  2.2212 0.6386  0.5832  1.1747  0.7465  -0.2011 0.9343  9.4098  3.2542 6.5390  3.0240 2.870831       4.442358  
1 1 1 -5  8   30 o 11.653  1.3745 1.4461  0.3203  1.4461  0.3203  ?       ?       11.653  1.3745 ?       ?      ?              ?         
1 1 1 -5  8   31 o 4.8492  1.3873 0.0617  0.2660  0.4089  0.2928  -1.5782 0.6363  5.9619  2.0398 3.7366  1.8807 2.225289       2.774526  
1 1 1 -5  8   32 o 11.222  2.9094 0.0000  0.0000  ?       ?       1.8449  0.6583  ?       ?      11.222  2.9094 ?              ?         
1 1 1 -5  9   1  f 338.357 10.048 1153.92 67.780  1103.41 91.567  1215.13 100.807 330.298 13.861 346.417 14.550 -16.11942      20.09571  
1 1 1 -5  9   2  o 425.606 12.739 1839.42 108.036 1752.71 145.456 1946.10 161.348 414.693 17.538 436.518 18.481 -21.82471      25.47805  
1 1 1 -5  9   3  o 317.228 9.4159 1014.24 59.540  968.324 80.338  1070.19 88.684  309.391 12.983 325.065 13.641 -15.67398      18.83185  
1 1 1 -5  9   4  o 207.639 6.1369 433.036 25.452  420.680 34.947  446.994 37.144  204.509 8.5441 210.770 8.8115 -6.260376      12.27373  
1 1 1 -5  9   5  o 182.250 5.3827 332.908 19.570  319.566 26.554  348.768 28.952  178.288 7.4470 186.212 7.7740 -7.923355      10.76535  
1 1 1 -5  9   6  o 85.082  2.5100 72.112  4.2535  68.547  5.7115  76.551  6.3735  82.737  3.4516 87.427  3.6451 -4.690132      5.019966  
1 1 1 -5  9   7  o 103.490 3.0521 107.008 6.3004  102.673 8.5432  112.178 9.3287  101.205 4.2207 105.775 4.4097 -4.569389      6.104103  
1 1 1 -5  9   8  o 219.664 6.5508 486.151 28.612  458.085 38.069  522.586 43.375  212.539 8.9557 226.789 9.5628 -14.25031      13.10157  
1 1 1 -5  9   9  o 143.552 4.2542 206.248 12.144  194.641 16.170  221.267 18.393  138.990 5.8171 148.114 6.2092 -9.124557      8.508403  
1 1 1 -5  9   10 o 98.821  4.1496 97.174  8.1092  89.957  10.561  107.545 12.658  94.453  5.5905 103.188 6.1337 -8.734863      8.299143  
1 1 1 -5  9   11 o 128.126 3.8035 165.558 9.7338  160.859 13.360  170.874 14.211  126.212 5.2927 130.040 5.4640 -3.827919      7.607080  
1 1 1 -5  9   12 o 29.232  0.9675 8.4848  0.5625  9.1637  0.8520  7.9604  0.7489  30.259  1.4079 28.204  1.3276 2.055336       1.935091  
1 1 1 -5  9   13 o 77.402  2.3002 60.052  3.5526  57.790  4.8302  62.717  5.2434  75.827  3.1850 78.976  3.3196 -3.148849      4.600461  
1 1 1 -5  9   14 o 44.451  1.6830 20.296  1.4579  22.731  1.9368  17.112  2.2146  47.621  2.0336 41.282  2.6823 6.339386       3.366048  
1 1 1 -5  9   15 o 105.335 4.4827 113.443 9.4378  110.933 13.070  116.177 13.643  104.143 6.2750 106.527 6.4034 -2.384010      8.965447  
1 1 1 -5  9   16 o 127.559 4.7950 168.916 11.560  168.618 19.839  169.070 14.225  126.701 7.8290 128.418 5.5384 -1.717422      9.589952  
1 1 1 -5  9   17 o 66.526  2.0213 43.774  2.6428  40.272  3.3839  49.251  4.2318  63.217  2.6764 69.834  3.0299 -6.617718      4.042681  
1 1 1 -5  9   18 o 71.656  2.1771 51.118  3.0671  46.960  3.9300  57.598  4.9056  68.067  2.8869 75.245  3.2597 -7.178024      4.354292  
1 1 1 -5  9   19 o 51.276  1.6241 26.577  1.6640  28.222  2.3917  25.034  2.3168  52.821  2.2639 49.731  2.3293 3.090141       3.248213  
1 1 1 -5  9   20 o 12.695  1.5085 2.5810  0.3850  3.7210  0.4532  -0.3764 0.7299  19.249  1.1771 6.1396  2.7780 13.10980       3.017083  
1 1 1 -5  9   21 o 33.837  1.1877 11.159  0.7677  10.243  0.9383  13.013  1.3351  31.860  1.4726 35.813  1.8640 -3.952734      2.375497  
1 1 1 -5  9   22 o 35.533  1.2449 12.888  0.8780  13.342  1.1845  12.334  1.3080  36.270  1.6329 34.795  1.8795 1.475803       2.489798  
1 1 1 -5  9   23 o 5.5467  1.7331 0.0686  0.2469  0.1122  0.2591  -0.3635 0.8149  4.6241  1.8506 6.4693  2.9308 -1.845261      3.466113  
1 1 1 -5  9   24 o 31.438  1.2524 9.7427  0.7680  13.443  1.2165  7.2906  0.9903  36.249  1.6780 26.626  1.8597 9.622585       2.504831  
1 1 1 -5  9   25 o 22.174  1.1194 4.9533  0.4625  4.7830  0.5565  5.3336  0.8317  21.673  1.2840 22.676  1.8340 -1.002787      2.238772  
1 1 1 -5  9   26 o 13.849  2.2989 0.0000  0.0000  ?       ?       2.0777  0.6367  ?       ?      13.849  2.2989 ?              ?         
1 1 1 -5  9   27 o 19.861  1.5068 3.8267  0.4241  3.6372  0.4560  5.0416  1.1545  18.798  1.2130 20.925  2.7587 -2.126606      3.013621  
1 1 1 -5  9   28 o 7.0074  2.9910 0.3752  0.7414  0.3752  0.7414  ?       ?       7.0074  2.9910 ?       ?      ?              ?         
1 1 1 -5  9   29 o 10.957  1.5017 1.1751  0.2644  1.0209  0.2928  1.8536  0.6144  9.7441  1.5027 12.170  2.6005 -2.425625      3.003451  
1 1 1 -5  9   30 o 12.193  2.6400 0.0000  0.0000  ?       ?       1.9148  0.6256  ?       ?      12.193  2.6400 ?              ?         
1 1 1 -5  9   31 o 5.7918  2.6052 0.0000  0.0000  ?       ?       0.1421  0.6326  ?       ?      5.7918  2.6052 ?              ?         
1 1 1 -5  9   32 o 9.1872  1.8550 1.0155  0.3289  1.0155  0.3289  ?       ?       9.1872  1.8550 ?       ?      ?              ?         
1 1 1 -5  10  1  o 163.053 4.8074 266.390 15.657  258.538 21.499  275.259 22.848  160.508 6.6972 165.599 6.8986 -5.091415      9.614739  
1 1 1 -5  10  2  o 214.138 6.3240 461.258 27.063  450.646 37.392  472.933 39.219  211.571 8.8366 216.704 9.0490 -5.133133      12.64797  
1 1 1 -5  10  3  o 128.219 3.7869 164.341 9.6875  157.805 13.159  172.075 14.314  125.452 5.2447 130.987 5.4639 -5.534729      7.573716  
1 1 1 -5  10  4  o 247.624 7.3515 618.390 36.311  593.368 49.238  648.222 53.763  242.215 10.164 253.032 10.624 -10.81662      14.70291  
1 1 1 -5  10  5  o 350.629 10.686 1220.00 72.708  1093.22 90.626  1449.00 121.801 326.737 13.868 374.521 16.261 -47.78430      21.37165  
1 1 1 -5  10  6  o 163.863 4.8425 269.510 15.829  258.714 21.472  282.361 23.426  160.305 6.6971 167.420 6.9962 -7.114670      9.684932  
1 1 1 -5  10  7  o 99.280  2.9470 98.685  5.8413  95.618  7.9832  102.219 8.5697  97.629  4.0885 100.930 4.2453 -3.301132      5.893951  
1 1 1 -5  10  8  o 41.505  1.7933 17.229  1.4840  16.967  2.0145  17.540  2.1945  41.162  2.4471 41.847  2.6220 -0.6847992     3.586514  
1 1 1 -5  10  9  o 105.965 3.1354 111.932 6.6001  105.144 8.7441  120.920 10.062  102.284 4.2745 109.647 4.5883 -7.363785      6.270852  
1 1 1 -5  10  10 o 143.976 4.2837 209.572 12.316  203.066 16.865  217.006 18.028  141.618 5.9545 146.334 6.1598 -4.716415      8.567309  
1 1 1 -5  10  11 o 41.888  1.8291 0.0000  0.0000  ?       ?       17.570  1.5324  ?       ?      41.888  1.8291 ?              ?         
1 1 1 -5  10  12 o 124.106 3.6994 155.188 9.1383  147.191 12.225  165.314 13.757  120.555 5.0705 127.657 5.3881 -7.102089      7.398742  
1 1 1 -5  10  13 o 61.387  1.8364 37.471  2.2379  35.109  2.9557  40.645  3.4257  59.149  2.4985 63.624  2.6921 -4.475342      3.672888  
1 1 1 -5  10  14 o 104.377 4.4514 109.418 9.1591  100.122 11.811  123.438 14.506  99.040  5.9629 109.715 6.6108 -10.67426      8.902734  
1 1 1 -5  10  15 o 109.418 3.2792 120.661 7.1268  113.466 9.4393  130.201 10.869  105.720 4.4643 113.115 4.8044 -7.394119      6.558355  
1 1 1 -5  10  16 o 29.052  1.0196 8.2006  0.5803  7.2604  0.7359  9.7473  0.9438  26.919  1.3669 31.184  1.5133 -4.264774      2.039247  
1 1 1 -5  10  17 o 33.441  1.1141 11.135  0.7411  10.436  0.9872  12.039  1.1217  32.250  1.5305 34.632  1.6195 -2.382046      2.228278  
1 1 1 -5  10  18 o 27.557  1.1286 7.1452  0.5644  6.5460  0.6584  8.8052  1.0959  25.542  1.2889 29.572  1.8530 -4.029142      2.257127  
1 1 1 -5  10  19 o 28.822  1.1632 8.2632  0.6355  8.0421  0.7779  8.7070  1.1019  28.283  1.3753 29.362  1.8764 -1.078669      2.326437  
1 1 1 -5  10  20 o 24.476  1.8856 0.0000  0.0000  ?       ?       6.0714  0.9231  ?       ?      24.476  1.8856 ?              ?         
1 1 1 -5  10  21 o 70.333  2.2103 51.211  3.0855  56.594  4.7320  47.229  4.0697  73.412  3.2229 67.255  3.0256 6.157410       4.420524  
1 1 1 -5  10  22 o 26.126  1.3847 6.5589  0.6565  6.0114  0.7664  8.0679  1.2723  24.321  1.5755 27.932  2.2775 -3.611567      2.769343  
1 1 1 -5  10  23 o 14.193  1.2170 2.0382  0.3454  2.0382  0.3454  ?       ?       14.193  1.2170 ?       ?      ?              ?         
1 1 1 -5  10  24 o 20.663  1.1990 4.3297  0.4955  4.3297  0.4955  ?       ?       20.663  1.1990 ?       ?      ?              ?         
1 1 1 -5  10  25 o 11.508  3.0103 0.0000  0.0000  ?       ?       1.5442  0.7008  ?       ?      11.508  3.0103 ?              ?         
1 1 1 -5  10  26 o 16.065  2.3269 3.4220  0.7247  4.4647  0.9326  1.8330  1.1513  20.266  2.3010 11.864  4.0451 8.402439       4.653762  
1 1 1 -5  10  27 f 5.6703  2.0582 0.3201  0.3018  0.3201  0.3018  ?       ?       5.6703  2.0582 ?       ?      ?              ?         
1 1 1 -5  10  28 o 15.319  1.2040 2.4436  0.3689  2.4436  0.3689  ?       ?       15.319  1.2040 ?       ?      ?              ?         
1 1 1 -5  10  29 o 11.541  1.6153 1.8838  0.3311  2.2731  0.3950  0.9631  0.6074  14.617  1.3510 8.4644  2.9345 6.152314       3.230604  
1 1 1 -5  10  30 o 7.1189  2.8641 0.0000  0.0000  ?       ?       0.6182  0.6252  ?       ?      7.1189  2.8641 ?              ?         
1 1 1 -5  10  31 o 4.7219  1.3684 0.0164  0.2754  0.4288  0.3031  -1.9347 0.6592  5.9301  2.0712 3.5137  1.7887 2.416373       2.736701  
1 1 1 -5  11  1  o 151.193 4.4564 228.964 13.446  220.613 18.304  238.754 19.818  148.219 6.1746 154.166 6.4275 -5.946609      8.912842  
1 1 1 -5  11  2  o 124.052 3.6606 154.145 9.0714  149.958 12.469  158.853 13.222  122.271 5.0989 125.833 5.2538 -3.562294      7.321226  
1 1 1 -5  11  3  o 93.705  2.7957 86.775  5.1852  80.129  6.7703  96.206  8.0644  89.432  3.7851 97.978  4.1154 -8.545570      5.591409  
1 1 1 -5  11  4  o 281.028 8.4195 803.466 47.191  770.589 63.945  842.791 69.934  274.867 11.632 287.188 12.176 -12.32034      16.83892  
1 1 1 -5  11  5  o 153.579 6.4722 237.139 19.732  222.189 26.067  257.203 30.198  148.047 8.8037 159.111 9.4896 -11.06439      12.94438  
1 1 1 -5  11  6  o 125.251 5.2618 158.708 13.179  157.323 18.459  160.147 18.822  124.701 7.4014 125.800 7.4811 -1.098404      10.52362  
1 1 1 -5  11  7  f 219.712 6.5774 490.723 28.799  468.394 38.800  518.114 42.974  214.291 9.0531 225.132 9.5442 -10.84087      13.15487  
1 1 1 -5  11  8  o 145.444 4.3274 212.644 12.528  201.780 16.768  226.373 18.850  141.312 5.9331 149.577 6.3010 -8.265167      8.654713  
1 1 1 -5  11  9  o 223.530 6.7886 510.978 30.097  477.012 39.614  557.350 46.286  215.125 9.2073 231.934 9.9782 -16.80855      13.57716  
1 1 1 -5  11  10 o 62.261  1.8660 38.461  2.3036  35.902  3.0288  41.972  3.5481  59.838  2.5308 64.684  2.7427 -4.845573      3.731926  
1 1 1 -5  11  11 o 63.701  2.3133 41.015  2.8154  40.041  4.7124  41.556  3.5109  63.058  3.7366 64.344  2.7282 -1.286552      4.626604  
1 1 1 -5  11  12 o 22.967  1.4135 5.5192  0.6178  4.3671  0.9746  6.2929  0.7987  20.866  2.3354 25.068  1.5931 -4.202101      2.827029  
1 1 1 -5  11  13 o 3.4122  1.1128 -0.2732 0.1819  -0.4574 0.2483  -0.0598 0.2672  2.8027  1.3663 4.0216  1.7570 -1.218938      2.225663  
1 1 1 -5  11  14 o 89.979  2.6925 80.989  4.8049  75.792  6.3236  88.089  7.3909  86.637  3.6495 93.322  3.9599 -6.684731      5.385100  
1 1 1 -5  11  15 o 32.587  1.5219 10.643  0.9919  10.643  0.9919  ?       ?       32.587  1.5219 ?       ?      ?              ?         
1 1 1 -5  11  16 o 32.931  1.0841 10.705  0.7064  9.7631  0.9206  12.054  1.1015  31.201  1.4752 34.661  1.5889 -3.460430      2.168169  
1 1 1 -5  11  17 o 53.041  1.6134 27.951  1.6909  25.639  2.1954  31.324  2.6513  50.410  2.1776 55.671  2.3812 -5.261192      3.226753  
1 1 1 -5  11  18 o 10.247  0.9561 1.0622  0.1940  0.8899  0.2744  1.2342  0.2742  9.4068  1.4585 11.087  1.2365 -1.679833      1.912157  
1 1 1 -5  11  19 o 19.383  2.1381 0.0000  0.0000  ?       ?       3.8171  0.8288  ?       ?      19.383  2.1381 ?              ?         
1 1 1 -5  11  20 o 60.456  2.7208 39.107  3.2893  39.887  4.6947  38.355  4.6100  61.051  3.8449 59.861  3.8506 1.190422       5.441526  
1 1 1 -5  11  21 o 27.711  1.3393 7.6728  0.6446  7.4942  0.7422  8.2211  1.3005  27.217  1.3634 28.205  2.3055 -0.9879360     2.678503  
1 1 1 -5  11  23 o 40.040  1.3797 16.593  1.1026  18.068  1.5819  15.200  1.5376  41.811  1.8918 38.270  2.0089 3.541405       2.759428  
1 1 1 -5  11  24 o 9.7993  1.7198 1.1443  0.2788  1.2124  0.3037  0.7794  0.7031  10.881  1.3956 8.7175  3.1437 2.163547       3.439561  
1 1 1 -5  11  25 o 13.261  2.1130 2.4172  0.7442  3.9815  0.9181  -0.5793 1.2707  19.080  2.4060 7.4423  3.4743 11.63784       4.226003  
1 1 1 -5  11  26 o 21.327  1.2035 4.9065  0.4725  5.0015  0.5721  4.7025  0.8383  21.934  1.3041 20.720  2.0231 1.213995       2.406971  
1 1 1 -5  11  27 o 4.6313  2.2964 0.0000  0.0000  ?       ?       -1.4675 0.8019  ?       ?      4.6313  2.2964 ?              ?         
1 1 1 -5  11  28 o 15.756  1.5772 3.2936  0.4393  6.1757  0.6340  0.6313  0.6093  24.164  1.3118 7.3481  2.8687 16.81567       3.154426  
1 1 1 -5  11  29 o 12.934  1.3981 1.7975  0.3617  1.7975  0.3617  ?       ?       12.934  1.3981 ?       ?      ?              ?         
1 1 1 -5  11  30 f 5.9425  2.0854 0.4101  0.3075  0.4101  0.3075  ?       ?       5.9425  2.0854 ?       ?      ?              ?         
1 1 1 -5  11  31 o 5.8057  2.7193 0.0000  0.0000  ?       ?       0.0175  0.7906  ?       ?      5.8057  2.7193 ?              ?         
1 1 1 -5  12  1  o 236.368 7.0435 566.702 33.284  557.818 46.308  576.196 47.873  234.482 9.8745 238.253 10.047 -3.771194      14.08698  
1 1 1 -5  12  2  o 215.627 6.4107 469.757 27.578  451.348 37.450  491.567 40.763  211.088 8.8708 220.167 9.2574 -9.078781      12.82147  
1 1 1 -5  12  3  o 150.116 6.3334 222.538 18.604  200.889 23.558  258.413 30.327  140.820 8.3647 159.413 9.5121 -18.59322      12.66680  
1 1 1 -5  12  4  o 168.309 7.1347 288.348 23.945  276.163 32.392  303.029 35.555  164.489 9.8464 172.130 10.328 -7.640656      14.26950  
1 1 1 -5  12  5  o 145.262 4.3009 212.602 12.483  207.212 17.202  218.597 18.143  143.337 6.0007 147.187 6.1631 -3.850754      8.601875  
1 1 1 -5  12  6  o 260.881 7.9128 702.390 41.226  681.473 56.511  726.186 60.277  256.881 11.000 264.881 11.378 -7.999695      15.82563  
1 1 1 -5  12  7  o 82.489  2.4420 68.238  4.0251  66.595  5.5522  70.058  5.8436  81.447  3.4084 83.530  3.4979 -2.082695      4.883947  
1 1 1 -5  12  8  o 192.122 5.7800 374.576 22.030  349.986 29.025  407.991 33.835  184.944 7.8471 199.299 8.4886 -14.35425      11.55998  
1 1 1 -5  12  9  f 129.417 3.8521 168.646 9.9225  159.725 13.272  179.952 14.941  125.610 5.2830 133.224 5.6074 -7.613853      7.704134  
1 1 1 -5  12  10 o 56.860  2.4234 32.049  2.7289  29.310  3.5676  35.910  4.2364  53.988  3.3041 59.733  3.5462 -5.744385      4.846862  
1 1 1 -5  12  11 o 33.413  1.5162 0.0000  0.0000  ?       ?       11.179  1.0132  ?       ?      33.413  1.5162 ?              ?         
1 1 1 -5  12  12 o 74.501  3.1324 0.0000  0.0000  ?       ?       55.821  4.6674  ?       ?      74.501  3.1324 ?              ?         
1 1 1 -5  12  13 o 121.435 3.6452 149.986 8.8368  144.760 12.064  156.037 12.980  119.200 5.0606 123.669 5.2479 -4.469810      7.290388  
1 1 1 -5  12  14 o 49.334  1.5094 24.443  1.4890  24.229  2.0823  24.668  2.1300  49.114  2.1199 49.555  2.1491 -0.4406624     3.018712  
1 1 1 -5  12  15 o 44.334  1.3656 19.702  1.2089  18.965  1.6537  20.549  1.7717  43.448  1.9030 45.219  1.9590 -1.771267      2.731171  
1 1 1 -5  12  16 o 44.975  1.3969 20.159  1.2481  18.624  1.6521  22.199  1.9048  43.010  1.9206 46.940  2.0290 -3.929340      2.793830  
1 1 1 -5  12  17 o 26.954  1.3330 0.0000  0.0000  ?       ?       7.2982  0.7186  ?       ?      26.954  1.3330 ?              ?         
1 1 1 -5  12  18 o 25.461  0.9242 6.4940  0.4696  6.9039  0.6929  6.1457  0.6387  26.199  1.3223 24.722  1.2917 1.477219       1.848476  
1 1 1 -5  12  19 o 11.193  1.6198 1.9407  0.3604  2.4881  0.4024  -0.2772 0.8100  15.716  1.2803 6.6711  2.9758 9.044447       3.239541  
1 1 1 -5  12  20 o 22.433  1.1389 4.7356  0.4477  4.3759  0.5122  5.9004  0.9218  20.829  1.2296 24.038  1.9173 -3.209850      2.277722  
1 1 1 -5  12  21 o 32.791  1.2591 11.004  0.8198  12.701  1.1746  9.3926  1.1448  35.304  1.6636 30.278  1.8905 5.026157       2.518247  
1 1 1 -5  12  22 o 41.404  1.4101 17.746  1.1645  18.354  1.6078  17.076  1.6890  42.209  1.9045 40.600  2.0800 1.609707       2.820225  
1 1 1 -5  12  23 o 31.625  1.9385 10.896  1.2164  11.755  1.6725  9.9315  1.7725  33.141  2.5232 30.108  2.9435 3.033003       3.876995  
1 1 1 -5  12  24 o 21.285  1.9654 0.0000  0.0000  ?       ?       4.8031  0.8367  ?       ?      21.285  1.9654 ?              ?         
1 1 1 -5  12  25 o 15.591  1.9922 2.2348  0.5847  5.4861  1.0948  0.9375  0.6916  22.200  2.4658 8.9822  3.1296 13.21736       3.984334  
1 1 1 -5  12  26 o 7.7671  1.7886 0.6811  0.2723  0.6811  0.2723  ?       ?       7.7671  1.7886 ?       ?      ?              ?         
1 1 1 -5  12  27 o 14.290  2.2082 2.9954  0.4097  3.0703  0.4325  2.3397  1.2796  17.091  1.2653 11.490  4.2313 5.600563       4.416458  
1 1 1 -5  12  28 o 19.902  1.2726 4.6630  0.4697  5.8512  0.6270  3.1438  0.7090  23.430  1.3381 16.375  2.1650 7.054815       2.545177  
1 1 1 -5  12  29 o 12.188  2.6904 0.0000  0.0000  ?       ?       2.0109  0.6382  ?       ?      12.188  2.6904 ?              ?         
1 1 1 -5  12  30 o 9.7686  1.5646 1.6385  0.3659  2.0912  0.4168  0.1182  0.7638  13.637  1.5282 5.9003  2.7308 7.736577       3.129287  
1 1 1 -5  13  1  o 39.355  1.4411 15.657  1.1014  14.829  1.7596  16.191  1.4122  38.486  2.2860 40.225  1.7554 -1.738503      2.882249  
1 1 1 -5  13  2  o 18.817  1.1312 3.5417  0.4257  3.5417  0.4257  ?       ?       18.817  1.1312 ?       ?      ?              ?         
1 1 1 -5  13  3  o 174.069 5.1740 306.618 17.995  298.864 24.798  315.242 26.153  171.778 7.2181 176.361 7.4147 -4.582489      10.34792  
1 1 1 -5  13  4  o 168.879 5.0254 288.751 16.955  281.043 23.321  297.391 24.692  166.525 7.0023 171.232 7.2101 -4.706436      10.05076  
1 1 1 -5  13  5  o 165.131 4.9225 276.190 16.220  265.801 22.057  288.424 23.935  161.813 6.8156 168.450 7.1044 -6.636902      9.844991  
1 1 1 -5  13  6  o 42.305  1.2963 17.650  1.0856  16.142  1.4174  19.790  1.6884  40.154  1.7649 44.457  1.8990 -4.302990      2.592501  
1 1 1 -5  13  7  o 70.084  2.9558 49.448  4.1421  48.512  5.7846  50.432  5.9339  69.405  4.1673 70.762  4.1928 -1.357170      5.911541  
1 1 1 -5  13  8  o 47.306  2.0419 21.838  1.8814  25.188  3.1093  19.903  2.3631  50.073  3.1048 44.539  2.6528 5.534039       4.083814  
1 1 1 -5  13  9  o 99.762  3.6963 97.788  6.6575  93.803  7.8049  108.432 12.755  96.434  4.0468 103.089 6.1865 -6.655312      7.392529  
1 1 1 -5  13  10 o 85.398  2.5509 72.469  4.3114  66.872  5.6274  80.423  6.7086  81.489  3.4529 89.308  3.7559 -7.818626      5.101862  
1 1 1 -5  13  11 o 87.260  2.6042 75.410  4.4845  69.098  5.8000  84.792  7.0713  82.831  3.5011 91.688  3.8562 -8.856506      5.208434  
1 1 1 -5  13  12 o 113.023 3.3883 128.749 7.5999  120.529 10.027  139.846 11.651  108.900 4.6036 117.146 4.9728 -8.245468      6.776624  
1 1 1 -5  13  13 o 36.373  1.4744 13.632  1.0423  15.288  1.3789  11.424  1.5918  39.039  1.7661 33.706  2.3613 5.333504       2.948704  
1 1 1 -5  13  14 o 41.172  1.2862 16.931  1.0554  15.972  1.4216  18.109  1.5753  39.883  1.7821 42.461  1.8551 -2.577538      2.572406  
1 1 1 -5  13  15 o 61.074  1.8436 37.668  2.2478  36.278  3.0682  39.278  3.3024  59.874  2.5622 62.274  2.6515 -2.400475      3.687213  
1 1 1 -5  13  16 o 41.910  1.3133 17.461  1.0907  15.918  1.4290  19.614  1.6881  39.736  1.7982 44.085  1.9146 -4.349522      2.626639  
1 1 1 -5  13  17 o 23.477  1.3262 5.6550  0.5925  5.8548  0.7403  5.2990  0.9883  24.106  1.5355 22.849  2.1627 1.257160       2.652426  
1 1 1 -5  13  18 o 44.763  1.9901 20.381  1.7817  20.381  1.7817  ?       ?       44.763  1.9901 ?       ?      ?              ?         
1 1 1 -5  13  20 o 26.725  1.3338 0.0000  0.0000  ?       ?       7.2270  0.7129  ?       ?      26.725  1.3338 ?              ?         
1 1 1 -5  13  21 o 24.382  1.9277 6.7516  0.6788  7.0034  0.7482  5.5821  1.6128  26.254  1.4250 22.510  3.5824 3.743696       3.855384  
1 1 1 -5  13  22 o 9.4798  1.9866 0.1616  0.5571  2.3058  0.8980  -1.1804 0.7104  14.215  3.2309 4.7444  2.3124 9.470723       3.973154  
1 1 1 -5  13  23 o 8.6988  3.1627 0.0000  0.0000  ?       ?       0.7955  0.7129  ?       ?      8.6988  3.1627 ?              ?         
1 1 1 -5  13  24 o 25.260  1.7263 0.0000  0.0000  ?       ?       6.6971  0.8721  ?       ?      25.260  1.7263 ?              ?         
1 1 1 -5  13  25 f 5.9902  2.6616 0.0000  0.0000  ?       ?       0.0131  0.6421  ?       ?      5.9902  2.6616 ?              ?         
1 1 1 -5  13  27 o 14.338  1.6784 2.9472  0.4067  3.9603  0.5122  1.2175  0.6693  19.324  1.3253 9.3519  3.0842 9.972039       3.356879  
1 1 1 -5  13  28 o 7.5690  1.6270 0.8193  0.3132  1.0456  0.3487  -0.1267 0.7130  9.4541  1.9110 5.6839  2.6337 3.770130       3.253933  
1 1 1 -5  13  29 o 8.8022  2.0074 0.9416  0.3457  0.9416  0.3457  ?       ?       8.8022  2.0074 ?       ?      ?              ?         
1 1 1 -5  14  1  o 128.280 3.8002 165.239 9.7192  157.988 13.134  174.016 14.450  125.206 5.2449 131.353 5.5005 -6.146988      7.600317  
1 1 1 -5  14  2  o 135.689 4.0304 185.591 10.919  179.555 14.927  192.537 16.014  133.346 5.5972 138.033 5.8007 -4.687057      8.060802  
1 1 1 -5  14  3  o 108.869 3.2247 119.077 7.0074  114.886 9.5527  123.960 10.311  106.815 4.4716 110.923 4.6476 -4.107353      6.449470  
1 1 1 -5  14  4  o 42.393  1.6162 18.396  1.3131  16.547  2.1323  19.526  1.6666  40.626  2.6243 44.159  1.8870 -3.532806      3.232322  
1 1 1 -5  14  5  o 107.846 4.5634 117.174 9.7728  109.642 12.925  127.230 14.934  103.900 6.2198 111.792 6.6792 -7.891716      9.126733  
1 1 1 -5  14  6  o 128.883 3.8373 168.315 9.8890  166.229 13.811  170.509 14.166  128.075 5.3919 129.691 5.4614 -1.616074      7.674579  
1 1 1 -5  14  7  o 18.665  0.8228 3.4903  0.3066  3.2656  0.4341  3.7141  0.4332  18.064  1.2016 19.266  1.1243 -1.201498      1.645523  
1 1 1 -5  14  8  f 176.906 5.3590 321.394 18.888  305.984 25.406  340.435 28.241  172.336 7.3712 181.475 7.7809 -9.138870      10.71806  
1 1 1 -5  14  9  f 99.211  4.1761 0.0000  0.0000  ?       ?       99.457  8.2864  ?       ?      99.211  4.1761 ?              ?         
1 1 1 -5  14  10 o 171.283 6.3736 311.983 21.493  269.547 31.682  348.161 29.253  159.481 9.9330 183.084 7.9891 -23.60310      12.74715  
1 1 1 -5  14  11 o 99.662  2.9793 100.090 5.9052  94.515  7.8669  107.284 8.9375  96.553  4.0739 102.771 4.3483 -6.217560      5.958534  
1 1 1 -5  14  12 o 24.958  1.3147 6.2404  0.6562  6.2404  0.6562  ?       ?       24.958  1.3147 ?       ?      ?              ?         
1 1 1 -5  14  14 o 50.545  1.5488 25.697  1.5626  24.593  2.1300  26.984  2.2994  49.379  2.1568 51.710  2.2234 -2.330471      3.097588  
1 1 1 -5  14  15 o 63.042  2.7434 41.258  3.4580  41.073  4.8294  41.453  4.9537  62.922  3.8376 63.162  3.9214 -0.2395172     5.486770  
1 1 1 -5  14  16 o 41.151  1.2978 17.107  1.0678  16.723  1.4875  17.516  1.5338  40.676  1.8284 41.626  1.8423 -0.9499664     2.595641  
1 1 1 -5  14  17 o 18.507  0.8307 3.3733  0.3037  3.0036  0.3935  3.9177  0.4775  17.283  1.1384 19.732  1.2100 -2.448517      1.661354  
1 1 1 -5  14  18 o 24.019  0.9172 5.7953  0.4397  5.4125  0.5997  6.2402  0.6466  23.166  1.2943 24.873  1.2997 -1.707336      1.834302  
1 1 1 -5  14  19 o 49.372  2.1965 0.0000  0.0000  ?       ?       25.153  2.1689  ?       ?      49.372  2.1965 ?              ?         
1 1 1 -5  14  20 o 31.327  1.6025 10.139  0.9676  10.504  1.6071  9.9315  1.2118  31.607  2.5423 31.047  1.9515 0.5601711      3.204983  
1 1 1 -5  14  22 o 15.135  2.2448 0.0000  0.0000  ?       ?       2.4467  0.6795  ?       ?      15.135  2.2448 ?              ?         
1 1 1 -5  14  23 o 14.602  1.2004 2.1818  0.3506  2.1818  0.3506  ?       ?       14.602  1.2004 ?       ?      ?              ?         
1 1 1 -5  14  25 o 14.649  1.3333 2.2482  0.3906  2.2482  0.3906  ?       ?       14.649  1.3333 ?       ?      ?              ?         
1 1 1 -5  14  26 o 9.9940  1.2762 1.4936  0.4000  2.6890  0.4644  -1.9411 0.7872  15.838  1.4661 4.1500  2.0894 11.68800       2.552428  
1 1 1 -5  14  27 o 20.775  2.3126 0.0000  0.0000  ?       ?       5.1965  0.9609  ?       ?      20.775  2.3126 ?              ?         
1 1 1 -5  14  29 o 8.9783  1.8544 0.9475  0.2862  0.8219  0.3134  1.5787  0.7026  8.1608  1.9448 9.7958  3.1581 -1.634992      3.708866  
1 1 1 -5  15  1  o 152.463 6.5363 238.098 19.810  224.125 26.333  256.316 30.069  147.510 8.9260 157.416 9.5508 -9.905960      13.07252  
1 1 1 -5  15  2  o 25.521  1.3927 6.6439  0.6976  5.4264  1.0182  7.7209  0.9577  23.273  2.1875 27.770  1.7242 -4.497562      2.785328  
1 1 1 -5  15  3  o 105.269 3.1201 111.341 6.5501  106.701 8.8684  116.910 9.7161  102.885 4.3098 107.653 4.5127 -4.768059      6.240102  
1 1 1 -5  15  4  o 25.210  0.8809 6.1228  0.4349  5.2268  0.5510  7.6041  0.7084  22.854  1.2054 27.565  1.2850 -4.710487      1.761873  
1 1 1 -5  15  5  o 76.405  2.2679 58.390  3.4524  55.494  4.6434  61.970  5.1624  74.308  3.1245 78.503  3.2880 -4.195259      4.535805  
1 1 1 -5  15  6  o 91.823  2.7253 84.973  5.0036  83.798  6.9830  86.212  7.1731  91.175  3.8294 92.470  3.8786 -1.294342      5.450502  
1 1 1 -5  15  7  o 71.400  2.1313 51.028  3.0340  48.522  4.0982  54.066  4.5132  69.478  2.9493 73.323  3.0776 -3.844963      4.262626  
1 1 1 -5  15  8  o 129.059 5.4699 0.0000  0.0000  ?       ?       169.452 14.119  ?       ?      129.059 5.4699 ?              ?         
1 1 1 -5  15  9  o 46.878  2.0139 0.0000  0.0000  ?       ?       22.038  1.8882  ?       ?      46.878  2.0139 ?              ?         
1 1 1 -5  15  10 o 90.982  3.8409 0.0000  0.0000  ?       ?       83.897  6.9892  ?       ?      90.982  3.8409 ?              ?         
1 1 1 -5  15  12 o 70.178  2.1187 49.275  2.9461  45.478  3.8610  54.567  4.5581  67.019  2.8805 73.337  3.1076 -6.317307      4.237305  
1 1 1 -5  15  13 o 18.577  1.3279 3.4627  0.4933  3.4627  0.4933  ?       ?       18.577  1.3279 ?       ?      ?              ?         
1 1 1 -5  15  14 o 17.449  1.1567 0.0000  0.0000  ?       ?       3.0554  0.4037  ?       ?      17.449  1.1567 ?              ?         
1 1 1 -5  15  15 o 18.349  0.8556 3.3642  0.3128  3.5963  0.4677  3.1763  0.4208  18.917  1.2361 17.782  1.1833 1.135149       1.711191  
1 1 1 -5  15  16 o 23.540  1.2567 0.0000  0.0000  ?       ?       5.5791  0.5917  ?       ?      23.540  1.2567 ?              ?         
1 1 1 -5  15  17 o 21.067  0.8833 4.4734  0.3721  4.4527  0.5209  4.4950  0.5318  21.019  1.2390 21.116  1.2593 -0.9683418E-01 1.766643  
1 1 1 -5  15  18 o 58.543  2.7318 36.589  3.1351  32.538  3.9831  43.187  5.0827  54.698  3.6410 62.388  4.0735 -7.689999      5.463530  
1 1 1 -5  15  19 o 25.032  1.3860 6.3625  0.6939  6.3625  0.6939  ?       ?       25.032  1.3860 ?       ?      ?              ?         
1 1 1 -5  15  20 o 19.522  1.1398 0.0000  0.0000  ?       ?       3.8593  0.4450  ?       ?      19.522  1.1398 ?              ?         
1 1 1 -5  15  21 o 10.458  1.4056 1.1217  0.2940  1.1217  0.2940  ?       ?       10.458  1.4056 ?       ?      ?              ?         
1 1 1 -5  15  22 o 20.812  0.8946 4.4450  0.3721  4.2321  0.5249  4.6601  0.5275  20.299  1.2928 21.325  1.2369 -1.025587      1.789244  
1 1 1 -5  15  23 o 14.878  1.6330 2.9296  0.4059  4.0200  0.5229  1.2772  0.6437  19.648  1.3307 10.108  2.9825 9.540649       3.265903  
1 1 1 -5  15  24 o 20.705  2.9263 5.3320  1.2118  5.3320  1.2118  ?       ?       20.705  2.9263 ?       ?      ?              ?         
1 1 1 -5  15  25 o 8.2522  1.6520 -0.0849 0.2860  -0.4833 0.3086  2.3437  0.7618  3.1363  1.5278 13.368  2.9296 -10.23196      3.304063  
1 1 1 -5  15  26 o 6.0407  2.9916 0.0000  0.0000  ?       ?       -1.4627 1.3506  ?       ?      6.0407  2.9916 ?              ?         
1 1 1 -5  15  27 o 14.332  2.3354 0.0000  0.0000  ?       ?       2.5933  0.6694  ?       ?      14.332  2.3354 ?              ?         
1 1 1 -5  15  28 o 10.859  2.1572 1.7367  0.3457  1.6968  0.3564  2.3703  1.4199  12.370  1.4404 9.3467  4.0668 3.023742       4.314400  
1 1 1 -5  16  1  f 52.669  1.5752 27.770  1.6572  28.500  2.4163  27.122  2.2770  53.319  2.2659 52.018  2.1886 1.300701       3.150330  
1 1 1 -5  16  2  o 110.210 3.2779 122.782 7.2246  121.966 10.139  123.625 10.297  109.843 4.6151 110.577 4.6562 -0.7338257     6.555858  
1 1 1 -5  16  3  o 45.844  1.3952 20.946  1.2735  22.222  1.9125  19.929  1.7069  47.089  2.0308 44.599  1.9137 2.490147       2.790372  
1 1 1 -5  16  4  o 107.703 3.2043 117.234 6.8976  114.608 9.5434  120.106 9.9806  106.455 4.4824 108.952 4.5803 -2.496788      6.408660  
1 1 1 -5  16  5  o 99.707  2.9628 100.383 5.9048  98.293  8.1830  102.652 8.5289  98.636  4.1481 100.779 4.2315 -2.142372      5.925578  
1 1 1 -5  16  6  o 50.254  1.5167 25.315  1.5238  25.584  2.1911  25.063  2.1206  50.511  2.1689 49.997  2.1207 0.5141907      3.033394  
1 1 1 -5  16  7  f 99.483  4.1914 0.0000  0.0000  ?       ?       100.104 8.3395  ?       ?      99.483  4.1914 ?              ?         
1 1 1 -5  16  8  o 58.820  1.7700 34.553  2.0730  32.488  2.7769  37.153  3.1157  56.855  2.4421 60.784  2.5629 -3.929630      3.540097  
1 1 1 -5  16  9  o 18.542  1.2021 3.4433  0.4458  3.4433  0.4458  ?       ?       18.542  1.2021 ?       ?      ?              ?         
1 1 1 -5  16  10 f 8.8431  1.2102 1.1723  0.3066  1.8395  0.3349  -2.2872 0.7626  13.550  1.2358 4.1361  2.0811 9.413998       2.420386  
1 1 1 -5  16  11 o 47.323  2.0527 22.455  1.9294  24.946  2.9480  20.589  2.5519  49.576  2.9732 45.070  2.8310 4.505531       4.105436  
1 1 1 -5  16  13 o 18.440  0.8461 3.3827  0.3105  3.0986  0.4149  3.7444  0.4682  17.569  1.1809 19.311  1.2122 -1.742271      1.692284  
1 1 1 -5  16  16 o 23.404  1.5261 5.5927  0.6251  5.6531  1.2287  5.5717  0.7260  23.353  2.6308 23.456  1.5476 -0.1036644     3.052286  
1 1 1 -5  16  17 o 60.261  2.6548 0.0000  0.0000  ?       ?       38.007  3.1996  ?       ?      60.261  2.6548 ?              ?         
1 1 1 -5  16  18 f 31.608  1.5536 10.183  0.9821  10.183  0.9821  ?       ?       31.608  1.5536 ?       ?      ?              ?         
1 1 1 -5  16  19 o 8.8061  1.0356 0.7132  0.2009  1.9098  0.3205  -0.0617 0.2579  13.729  1.1672 3.8833  1.7109 9.845564       2.071129  
1 1 1 -5  16  20 o 26.358  1.4366 7.1306  0.7574  7.1306  0.7574  ?       ?       26.358  1.4366 ?       ?      ?              ?         
1 1 1 -5  16  21 o 18.287  0.8424 3.4234  0.3071  3.0777  0.4305  3.7813  0.4381  17.328  1.2423 19.245  1.1381 -1.916634      1.684783  
1 1 1 -5  16  23 f 5.5601  1.7131 0.1038  0.2728  0.0720  0.2977  0.2704  0.6809  4.5105  1.9091 6.6097  2.8451 -2.099170      3.426277  
1 1 1 -5  16  24 o 10.236  1.5553 1.1304  0.3184  1.1304  0.3184  ?       ?       10.236  1.5553 ?       ?      ?              ?         
1 1 1 -5  16  26 f 12.162  1.4885 1.6236  0.3621  1.6236  0.3621  ?       ?       12.162  1.4885 ?       ?      ?              ?         
1 1 1 -5  16  27 o 9.8077  2.1885 1.1487  0.5316  3.1916  0.9625  0.2519  0.6377  13.725  3.4959 5.8907  2.6337 7.834029       4.376993  
1 1 1 -5  17  1  o 94.378  2.8008 89.784  5.2824  87.688  7.2955  92.094  7.6587  93.231  3.9126 95.524  4.0088 -2.292694      5.601665  
1 1 1 -5  17  2  o 73.052  2.1717 53.586  3.1695  52.003  4.3610  55.359  4.6144  71.916  3.0320 74.189  3.1099 -2.273521      4.343327  
1 1 1 -5  17  3  o 56.466  1.6869 31.966  1.9041  31.175  2.6427  32.819  2.7459  55.742  2.3705 57.190  2.4007 -1.447811      3.373776  
1 1 1 -5  17  4  o 121.194 3.6163 149.121 8.7653  148.778 12.383  149.466 12.409  121.054 5.1148 121.334 5.1135 -0.2800064     7.232519  
1 1 1 -5  17  5  o 36.433  1.1604 12.991  0.8343  11.481  1.0777  15.249  1.3178  33.855  1.5917 39.012  1.6890 -5.156563      2.320797  
1 1 1 -5  17  6  o 16.855  1.1154 0.0000  0.0000  ?       ?       2.8438  0.3760  ?       ?      16.855  1.1154 ?              ?         
1 1 1 -5  17  7  o 108.541 4.7157 118.775 9.9531  106.173 12.449  141.107 16.571  101.173 6.1522 115.909 7.1484 -14.73622      9.431309  
1 1 1 -5  17  8  o 57.393  2.4420 33.308  2.7965  32.296  3.8040  34.498  4.1251  56.465  3.3684 58.321  3.5365 -1.855606      4.884007  
1 1 1 -5  17  9  o 34.733  1.5593 0.0000  0.0000  ?       ?       12.108  1.0832  ?       ?      34.733  1.5593 ?              ?         
1 1 1 -5  17  10 o 87.480  2.6510 77.804  4.6055  72.805  6.0924  84.471  7.0352  84.310  3.6131 90.649  3.8805 -6.338974      5.302094  
1 1 1 -5  17  11 f 32.966  1.5815 10.933  1.0427  10.933  1.0427  ?       ?       32.966  1.5815 ?       ?      ?              ?         
1 1 1 -5  17  12 o 42.762  2.7263 0.0000  0.0000  ?       ?       18.685  2.3316  ?       ?      42.762  2.7263 ?              ?         
1 1 1 -5  17  13 o 10.513  1.5433 0.0000  0.0000  ?       ?       1.1150  0.3245  ?       ?      10.513  1.5433 ?              ?         
1 1 1 -5  17  14 o 23.898  1.4884 5.6834  0.6279  6.1493  1.2392  5.5224  0.7284  24.430  2.5363 23.366  1.5586 1.063602       2.976879  
1 1 1 -5  17  15 o 22.917  0.9085 5.3042  0.4162  5.1319  0.5910  5.4737  0.5862  22.544  1.3108 23.291  1.2584 -0.7475586     1.817093  
1 1 1 -5  17  16 o 41.637  1.8444 0.0000  0.0000  ?       ?       17.729  1.5359  ?       ?      41.637  1.8444 ?              ?         
1 1 1 -5  17  17 o 37.164  1.2081 14.095  0.8968  13.321  1.2321  14.967  1.3078  36.083  1.7074 38.245  1.7097 -2.162655      2.416264  
1 1 1 -5  17  18 o 22.431  0.8925 5.1113  0.3981  5.0948  0.5949  5.1248  0.5358  22.380  1.3292 22.483  1.1915 -0.1032333     1.785062  
1 1 1 -5  17  19 o 23.978  0.9298 5.7708  0.4372  6.4038  0.7039  5.3734  0.5578  24.990  1.4084 22.965  1.2144 2.025631       1.859624  
1 1 1 -5  17  20 o 7.3408  1.3380 0.5978  0.2021  0.4283  0.2935  0.7505  0.2787  6.3581  2.0403 8.3236  1.7314 -1.965445      2.675903  
1 1 1 -5  17  21 o 13.627  1.4333 1.9371  0.3906  1.9371  0.3906  ?       ?       13.627  1.4333 ?       ?      ?              ?         
1 1 1 -5  17  22 o 6.1300  1.2578 0.3006  0.2045  -0.1101 0.2728  0.8276  0.3091  3.7260  1.6912 8.5340  1.8623 -4.807970      2.515627  
1 1 1 -5  17  23 o 5.8395  2.0394 0.3694  0.2938  0.3694  0.2938  ?       ?       5.8395  2.0394 ?       ?      ?              ?         
1 1 1 -5  17  24 o 5.8924  1.6870 0.2334  0.2513  0.1491  0.2791  0.5937  0.5768  4.6659  1.8992 7.1188  2.7887 -2.452864      3.374029  
1 1 1 -5  17  25 o 7.2579  2.3879 0.3796  0.7446  0.4166  0.8318  0.2305  1.6700  6.8971  3.0513 7.6188  3.6739 -0.7217231     4.775804  
1 1 1 -5  17  26 o 5.0860  2.3869 0.0000  0.0000  ?       ?       -0.2050 0.6203  ?       ?      5.0860  2.3869 ?              ?         
1 1 1 -5  18  2  o 21.445  1.1479 0.0000  0.0000  ?       ?       4.6030  0.4923  ?       ?      21.445  1.1479 ?              ?         
1 1 1 -5  18  3  o 121.103 3.6330 149.372 8.7834  144.235 11.993  155.315 12.900  118.908 5.0430 123.298 5.2311 -4.390335      7.266098  
1 1 1 -5  18  4  o 32.412  1.4548 10.026  0.9161  12.868  1.5353  8.4551  1.1416  35.798  2.1444 29.027  1.9664 6.770983       2.909543  
1 1 1 -5  18  5  o 63.280  2.6798 40.535  3.3863  42.227  4.9593  39.056  4.6350  64.501  3.8444 62.058  3.7344 2.442989       5.359538  
1 1 1 -5  18  6  o 88.183  2.6687 77.922  4.6536  72.090  6.0597  86.307  7.2657  84.284  3.5948 92.083  3.9452 -7.799263      5.337364  
1 1 1 -5  18  7  o 57.233  1.7386 32.337  1.9603  29.214  2.5216  37.108  3.1166  53.837  2.3419 60.628  2.5703 -6.790825      3.477157  
1 1 1 -5  18  8  o 31.186  1.0465 9.7484  0.6509  9.9601  0.9613  9.5692  0.8845  31.494  1.5262 30.878  1.4323 0.6165791      2.093041  
1 1 1 -5  18  9  o 84.217  3.1505 75.068  5.2183  64.664  7.7169  83.835  7.0834  78.375  4.9230 90.060  3.9326 -11.68449      6.300923  
1 1 1 -5  18  10 o 3.6067  1.6384 0.0000  0.0000  ?       ?       -0.1547 0.2572  ?       ?      3.6067  1.6384 ?              ?         
1 1 1 -5  18  11 o 38.518  1.8071 15.062  1.3865  13.336  1.8887  17.080  2.0420  36.120  2.6144 40.916  2.4953 -4.795918      3.614106  
1 1 1 -5  18  12 o 36.137  1.4102 12.900  0.9481  12.300  1.1356  14.280  1.7225  34.884  1.6276 37.389  2.3034 -2.505066      2.820449  
1 1 1 -5  18  13 f 58.854  1.8322 35.726  2.1551  36.527  3.1186  34.994  2.9816  59.462  2.6224 58.246  2.5596 1.216671       3.664445  
1 1 1 -5  18  14 o 35.946  1.6139 0.0000  0.0000  ?       ?       13.132  1.1603  ?       ?      35.946  1.6139 ?              ?         
1 1 1 -5  18  15 o 26.142  1.3025 0.0000  0.0000  ?       ?       6.9138  0.6810  ?       ?      26.142  1.3025 ?              ?         
1 1 1 -5  18  16 o 27.358  0.9833 7.5470  0.5360  6.7684  0.7263  8.4783  0.7944  25.814  1.4068 28.902  1.3743 -3.087629      1.966686  
1 1 1 -5  18  18 o 12.860  0.8808 1.6651  0.2250  1.9297  0.3412  1.4614  0.2993  13.753  1.2404 11.967  1.2507 1.786288       1.761539  
1 1 1 -5  18  19 f 18.251  1.4113 3.7735  0.4769  4.7318  0.6314  2.5010  0.7276  21.379  1.4767 15.122  2.4056 6.256372       2.822656  
1 1 1 -5  18  20 f 6.5408  1.9387 0.4722  0.2715  0.4722  0.2715  ?       ?       6.5408  1.9387 ?       ?      ?              ?         
1 1 1 -5  18  21 o 14.579  1.2380 2.2212  0.3610  2.2212  0.3610  ?       ?       14.579  1.2380 ?       ?      ?              ?         
1 1 1 -5  18  22 o 15.795  0.8910 2.5946  0.2796  2.8287  0.4261  2.4175  0.3706  16.391  1.2998 15.199  1.2190 1.191936       1.781983  
1 1 1 -5  18  23 o 14.437  1.4426 0.0000  0.0000  ?       ?       2.2388  0.4165  ?       ?      14.437  1.4426 ?              ?         
1 1 1 -5  18  24 o 5.6327  1.3667 0.2805  0.2203  0.6351  0.3084  -0.0890 0.3148  7.2552  2.0404 4.0102  1.8189 3.244981       2.733443  
1 1 1 -5  18  25 o 13.044  1.6300 2.5290  0.3626  3.2046  0.4425  1.1482  0.6325  17.290  1.2795 8.7973  2.9984 8.493046       3.259985  
1 1 1 -5  18  26 o 10.649  1.5703 1.7107  0.3135  2.0626  0.3745  0.8859  0.5733  13.684  1.3682 7.6133  2.8270 6.071064       3.140676  
1 1 1 -5  19  1  o 35.584  1.5384 12.272  1.0613  11.037  1.3207  14.522  1.7830  33.159  1.9915 38.009  2.3455 -4.849422      3.076899  
1 1 1 -5  19  2  o 63.038  1.8905 40.006  2.3820  40.589  3.4386  39.468  3.3027  63.473  2.7087 62.602  2.6379 0.8706093      3.780929  
1 1 1 -5  19  4  o 67.456  2.0283 45.495  2.7162  42.267  3.5862  49.837  4.1599  64.702  2.7713 70.209  2.9625 -5.507164      4.056675  
1 1 1 -5  19  5  o 103.330 3.1449 109.262 6.4605  103.137 8.5917  117.230 9.8000  100.130 4.2903 106.531 4.5996 -6.400253      6.289892  
1 1 1 -5  19  6  o 67.291  2.0286 45.827  2.7247  44.026  3.7141  47.926  4.0094  65.880  2.8188 68.702  2.9180 -2.821869      4.057144  
1 1 1 -5  19  7  o 39.174  1.7097 0.0000  0.0000  ?       ?       15.442  1.3395  ?       ?      39.174  1.7097 ?              ?         
1 1 1 -5  19  8  o 41.189  1.8911 17.199  1.5531  15.506  2.1194  19.161  2.2824  39.000  2.7172 43.379  2.6308 -4.379017      3.782113  
1 1 1 -5  19  9  o 24.707  1.6140 0.0000  0.0000  ?       ?       6.1525  0.7975  ?       ?      24.707  1.6140 ?              ?         
1 1 1 -5  19  11 o 7.6679  1.8090 0.0000  0.0000  ?       ?       0.6204  0.2733  ?       ?      7.6679  1.8090 ?              ?         
1 1 1 -5  19  12 o 52.039  2.2766 0.0000  0.0000  ?       ?       27.804  2.3694  ?       ?      52.039  2.2766 ?              ?         
1 1 1 -5  19  13 o 24.966  0.9369 6.1636  0.4586  7.0056  0.7412  5.6414  0.5837  26.297  1.4092 23.634  1.2349 2.663473       1.873782  
1 1 1 -5  19  14 o 22.716  1.1878 0.0000  0.0000  ?       ?       5.2154  0.5397  ?       ?      22.716  1.1878 ?              ?         
1 1 1 -5  19  15 o 53.990  1.7061 30.546  1.8411  29.553  2.5498  31.627  2.6612  53.087  2.4015 54.894  2.4240 -1.806992      3.412212  
1 1 1 -5  19  16 o 16.465  1.1215 0.0000  0.0000  ?       ?       2.7461  0.3693  ?       ?      16.465  1.1215 ?              ?         
1 1 1 -5  19  17 o 15.645  1.4023 2.8154  0.3751  3.1779  0.4579  2.0751  0.6543  17.622  1.2991 13.667  2.4855 3.955349       2.804541  
1 1 1 -5  19  18 o 20.754  1.2220 4.4113  0.5072  4.4113  0.5072  ?       ?       20.754  1.2220 ?       ?      ?              ?         
1 1 1 -5  19  19 o 19.639  0.8918 3.9308  0.3465  4.4333  0.5407  3.5807  0.4513  20.661  1.3084 18.617  1.2120 2.043604       1.783527  
1 1 1 -5  19  21 o 16.693  2.0578 4.2450  0.5929  1.8427  1.0101  5.5079  0.7324  10.836  3.7817 22.549  1.6240 -11.71312      4.115637  
1 1 1 -5  19  22 o 13.223  1.2723 0.0000  0.0000  ?       ?       1.8491  0.3365  ?       ?      13.223  1.2723 ?              ?         
1 1 1 -5  19  23 f 16.348  1.2735 2.8437  0.4164  2.8437  0.4164  ?       ?       16.348  1.2735 ?       ?      ?              ?         
1 1 1 -5  19  24 o 4.5933  2.2227 0.0000  0.0000  ?       ?       -0.6292 0.6288  ?       ?      4.5933  2.2227 ?              ?         
1 1 1 -5  19  25 o 18.151  1.2621 3.5757  0.4582  3.5757  0.4582  ?       ?       18.151  1.2621 ?       ?      ?              ?         
1 1 1 -5  20  1  o 50.753  1.5409 25.926  1.5639  25.433  2.2053  26.425  2.2181  50.265  2.1937 51.240  2.1644 -0.9751778     3.081719  
1 1 1 -5  20  2  o 14.655  0.7726 2.1461  0.2260  2.3535  0.3283  1.9593  0.3115  15.327  1.0710 13.984  1.1139 1.343185       1.545222  
1 1 1 -5  20  3  o 100.774 3.0684 104.644 6.1720  100.637 8.4134  109.313 9.0820  98.750  4.2599 102.798 4.4174 -4.048767      6.136802  
1 1 1 -5  20  4  o 43.136  1.8544 0.0000  0.0000  ?       ?       18.732  1.5999  ?       ?      43.136  1.8544 ?              ?         
1 1 1 -5  20  5  o 55.394  2.4868 27.471  2.5035  22.485  2.8956  42.235  4.9827  46.907  3.0865 63.880  3.9000 -16.97322      4.973584  
1 1 1 -5  20  7  o 27.180  0.9322 7.3643  0.5046  6.6606  0.6786  8.2347  0.7547  25.740  1.3182 28.621  1.3185 -2.880436      1.864416  
1 1 1 -5  20  8  o 27.337  0.9651 7.5304  0.5268  7.0204  0.7437  8.0437  0.7462  26.401  1.4085 28.272  1.3197 -1.871088      1.930170  
1 1 1 -5  20  9  o 39.515  1.4956 15.532  1.0872  16.918  2.0081  14.957  1.2932  40.593  2.4734 38.437  1.6822 2.155552       2.991287  
1 1 1 -5  20  10 o 42.969  1.8646 0.0000  0.0000  ?       ?       18.774  1.6024  ?       ?      42.969  1.8646 ?              ?         
1 1 1 -5  20  11 o 28.736  1.0120 8.0111  0.5624  9.7521  0.9537  7.0825  0.6965  31.001  1.5381 26.471  1.3155 4.530273       2.023952  
1 1 1 -5  20  12 o 26.918  1.2926 0.0000  0.0000  ?       ?       7.3271  0.6959  ?       ?      26.918  1.2926 ?              ?         
1 1 1 -5  20  13 o 14.855  1.1669 0.0000  0.0000  ?       ?       2.2308  0.3467  ?       ?      14.855  1.1669 ?              ?         
1 1 1 -5  20  14 o 51.072  2.0197 27.711  1.9075  29.149  3.4401  27.072  2.2921  51.324  3.3514 50.819  2.2552 0.5055656      4.039488  
1 1 1 -5  20  15 o 27.738  1.4430 7.0339  0.7469  11.553  1.3893  5.1965  0.8859  33.175  2.0939 22.302  1.9860 10.87243       2.885952  
1 1 1 -5  20  16 o 13.506  0.8378 1.8115  0.2230  1.4729  0.2906  2.2966  0.3478  12.006  1.2101 15.005  1.1589 -2.998967      1.675512  
1 1 1 -5  20  17 o 23.375  0.8970 5.5438  0.4145  6.0158  0.6463  5.2142  0.5402  24.178  1.3366 22.573  1.1965 1.604994       1.793946  
1 1 1 -5  20  18 o 16.913  0.8847 2.9589  0.2967  3.0527  0.4529  2.8884  0.3926  17.110  1.3235 16.716  1.1745 0.3938847      1.769430  
1 1 1 -5  20  19 o 17.732  2.0737 4.5429  0.6271  2.0872  1.0117  6.0751  0.7991  11.773  3.7890 23.691  1.6865 -11.91847      4.147365  
1 1 1 -5  20  20 o 5.7088  1.9595 0.0000  0.0000  ?       ?       0.3548  0.2702  ?       ?      5.7088  1.9595 ?              ?         
1 1 1 -5  20  21 o 9.0354  1.2158 0.9240  0.2116  0.8927  0.2966  0.9565  0.3020  8.8679  1.7340 9.2028  1.7046 -0.3349876     2.431580  
1 1 1 -5  20  22 o 7.6090  1.4642 0.8880  0.3054  -1.6596 0.9940  1.1535  0.3209  4.9650  2.4754 10.253  1.5648 -5.287882      2.928489  
1 1 1 -5  20  23 o 3.2738  1.5677 -0.3210 0.2912  -0.3210 0.2912  ?       ?       3.2738  1.5677 ?       ?      ?              ?         
1 1 1 -5  20  24 o 7.7678  1.2149 0.7491  0.2472  1.4263  0.3328  -0.0845 0.3693  11.307  1.4718 4.2283  1.9333 7.079091       2.429767  
1 1 1 -5  21  1  o 49.398  2.1894 24.616  2.1500  22.356  2.8568  27.568  3.2651  46.827  3.0504 51.969  3.1413 -5.142490      4.378718  
1 1 1 -5  21  2  o 83.524  3.7154 73.751  6.1729  69.295  8.2292  79.484  9.3345  80.816  5.0914 86.232  5.4124 -5.416344      7.430772  
1 1 1 -5  21  3  o 34.241  1.0904 11.792  0.7464  11.323  1.0432  12.283  1.0683  33.542  1.5551 34.940  1.5288 -1.397686      2.180703  
1 1 1 -5  21  4  o 11.674  1.1668 0.0000  0.0000  ?       ?       1.3683  0.2724  ?       ?      11.674  1.1668 ?              ?         
1 1 1 -5  21  5  o 44.299  1.9055 0.0000  0.0000  ?       ?       19.855  1.6882  ?       ?      44.299  1.9055 ?              ?         
1 1 1 -5  21  6  o 9.4847  0.9156 0.8956  0.1708  0.8546  0.2203  0.9575  0.2706  9.2197  1.1946 9.7498  1.3879 -0.5301571     1.831219  
1 1 1 -5  21  7  o 20.177  0.8001 4.0258  0.3192  4.5481  0.4991  3.6642  0.4153  21.262  1.1738 19.092  1.0876 2.169178       1.600232  
1 1 1 -5  21  8  o 43.660  1.3764 19.384  1.2011  18.514  1.6656  20.326  1.7336  42.638  1.9532 44.682  1.9399 -2.043976      2.752866  
1 1 1 -5  21  10 o 21.155  0.8458 4.2785  0.3466  5.5336  0.5866  3.6052  0.4296  23.403  1.2532 18.907  1.1361 4.495712       1.691517  
1 1 1 -5  21  11 o 13.547  2.5274 0.0000  0.0000  ?       ?       1.9790  0.6593  ?       ?      13.547  2.5274 ?              ?         
1 1 1 -5  21  12 o 30.594  1.4247 9.6573  0.8655  9.5443  1.1545  9.8024  1.3078  30.446  1.8960 30.741  2.1271 -0.2949142     2.849437  
1 1 1 -5  21  13 o 27.374  1.3235 0.0000  0.0000  ?       ?       7.6227  0.7246  ?       ?      27.374  1.3235 ?              ?         
1 1 1 -5  21  16 f 22.598  1.2362 0.0000  0.0000  ?       ?       5.2417  0.5587  ?       ?      22.598  1.2362 ?              ?         
1 1 1 -5  21  17 o 12.663  1.9865 1.9377  0.3752  1.9766  0.9601  1.9306  0.4076  11.820  3.6754 13.507  1.5088 -1.687286      3.973071  
1 1 1 -5  21  18 o 22.106  1.3873 5.1427  0.6133  5.1427  0.6133  ?       ?       22.106  1.3873 ?       ?      ?              ?         
1 1 1 -5  21  19 o 14.232  1.2451 2.1303  0.3544  2.1303  0.3544  ?       ?       14.232  1.2451 ?       ?      ?              ?         
1 1 1 -5  21  20 o 19.038  1.3099 3.8530  0.4988  3.8530  0.4988  ?       ?       19.038  1.3099 ?       ?      ?              ?         
1 1 1 -5  21  21 o 7.2657  1.8919 0.6264  0.2776  0.6264  0.2776  ?       ?       7.2657  1.8919 ?       ?      ?              ?         
1 1 1 -5  21  23 o 17.319  1.3238 3.6392  0.4334  3.9299  0.5526  3.1747  0.6986  18.763  1.4725 15.875  2.2003 2.887637       2.647588  
1 1 1 -5  22  1  o 24.830  1.1638 0.0000  0.0000  ?       ?       6.1905  0.5779  ?       ?      24.830  1.1638 ?              ?         
1 1 1 -5  22  2  o 63.767  1.9454 41.123  2.4567  37.905  3.2138  45.647  3.8107  60.868  2.6400 66.666  2.8580 -5.798176      3.890753  
1 1 1 -5  22  3  o 34.799  1.1224 12.049  0.7754  10.749  1.0247  13.790  1.1861  32.638  1.5698 36.960  1.6046 -4.322094      2.244739  
1 1 1 -5  22  4  o 13.267  1.1134 0.0000  0.0000  ?       ?       1.7690  0.2954  ?       ?      13.267  1.1134 ?              ?         
1 1 1 -5  22  5  o 35.941  1.1650 12.999  0.8348  11.860  1.1306  14.365  1.2377  34.219  1.6521 37.662  1.6431 -3.443233      2.330049  
1 1 1 -5  22  6  o 18.719  0.8103 3.5322  0.3027  3.4224  0.4384  3.6324  0.4186  18.436  1.1889 19.002  1.1014 -0.5662155     1.620668  
1 1 1 -5  22  7  o 6.5028  1.1877 0.3907  0.1574  0.2267  0.1956  0.6920  0.2652  4.9043  1.6675 8.1013  1.6919 -3.196971      2.375480  
1 1 1 -5  22  8  f 28.012  1.6264 9.1314  0.7934  5.4531  1.3134  11.245  0.9956  22.734  2.8887 33.289  1.4954 -10.55415      3.252769  
1 1 1 -5  22  9  o 28.589  1.3516 8.3417  0.7699  9.4152  1.1368  7.4321  1.0464  30.291  1.8764 26.887  1.9459 3.404257       2.703261  
1 1 1 -5  22  11 o 9.8882  1.1761 1.1154  0.2091  1.3777  0.2684  0.7109  0.3333  11.663  1.1508 8.1132  2.0516 3.549988       2.352283  
1 1 1 -5  22  12 o 35.221  1.5954 0.0000  0.0000  ?       ?       12.765  1.1239  ?       ?      35.221  1.5954 ?              ?         
1 1 1 -5  22  13 f 9.7717  1.0144 0.9731  0.1936  0.9379  0.2465  1.0297  0.3127  9.5710  1.2876 9.9724  1.5678 -0.4013557     2.028772  
1 1 1 -5  22  14 o 28.542  1.7506 9.0155  0.9733  6.7713  1.3594  11.376  1.3941  24.543  2.7695 32.541  2.1421 -7.998106      3.501216  
1 1 1 -5  22  15 o 16.508  1.1995 0.0000  0.0000  ?       ?       2.8055  0.3960  ?       ?      16.508  1.1995 ?              ?         
1 1 1 -5  22  16 o 15.387  0.8118 2.3734  0.2450  2.0596  0.3116  2.8820  0.3967  14.118  1.1036 16.656  1.1908 -2.538346      1.623533  
1 1 1 -5  22  17 o 8.9984  1.3890 0.8522  0.2500  0.8522  0.2500  ?       ?       8.9984  1.3890 ?       ?      ?              ?         
1 1 1 -5  22  18 o 3.5569  1.6148 -0.0997 0.2491  -0.0997 0.2491  ?       ?       3.5569  1.6148 ?       ?      ?              ?         
1 1 1 -5  22  20 o 3.2061  1.5462 0.0000  0.0000  ?       ?       -0.3680 0.2959  ?       ?      3.2061  1.5462 ?              ?         
1 1 1 -5  22  21 f 9.2584  1.2950 1.2869  0.3187  2.1364  0.3927  -0.3533 0.5456  13.956  1.4067 4.5604  2.1747 9.396056       2.590047  
1 1 1 -5  23  1  o 29.600  0.9767 8.8439  0.5771  8.6933  0.8378  8.9799  0.7962  29.351  1.4271 29.848  1.3338 -0.4969196     1.953361  
1 1 1 -5  23  2  o 18.120  1.0365 0.0000  0.0000  ?       ?       3.3002  0.3756  ?       ?      18.120  1.0365 ?              ?         
1 1 1 -5  23  3  o 30.345  1.0036 9.1791  0.6051  8.2049  0.8027  10.461  0.9207  28.507  1.4079 32.183  1.4304 -3.676231      2.007100  
1 1 1 -5  23  4  o 6.2876  1.1158 0.4545  0.1525  0.6134  0.1866  0.1341  0.2649  7.8010  1.1960 4.7742  1.8841 3.026823       2.231620  
1 1 1 -5  23  5  o 41.275  1.3040 17.335  1.0739  16.284  1.4596  18.575  1.5857  39.925  1.8279 42.625  1.8601 -2.699871      2.607927  
1 1 1 -5  23  6  o 30.170  1.3622 9.1008  0.8014  8.3744  1.0101  10.335  1.3167  28.644  1.7632 31.696  2.0770 -3.052416      2.724491  
1 1 1 -5  23  7  o 19.387  0.8146 3.7839  0.3142  3.9178  0.4724  3.6777  0.4207  19.685  1.2000 19.089  1.1020 0.5962410      1.629229  
1 1 1 -5  23  8  o 52.199  2.0376 28.528  1.9553  30.384  3.5781  27.738  2.3348  52.768  3.3904 51.630  2.2611 1.138283       4.075187  
1 1 1 -5  23  9  o 18.940  1.1381 0.0000  0.0000  ?       ?       3.6319  0.4311  ?       ?      18.940  1.1381 ?              ?         
1 1 1 -5  23  10 o 14.392  1.2540 0.0000  0.0000  ?       ?       2.1061  0.3609  ?       ?      14.392  1.2540 ?              ?         
1 1 1 -5  23  11 o 12.792  2.0195 2.4362  0.4351  0.6833  1.1077  2.7560  0.4731  9.2097  3.7718 16.374  1.4447 -7.163971      4.038990  
1 1 1 -5  23  12 o 9.5179  2.1409 0.7221  0.2971  1.6539  1.0036  0.6326  0.3111  11.462  3.7769 7.5738  2.0171 3.888372       4.281766  
1 1 1 -5  23  13 o 24.714  1.2563 0.0000  0.0000  ?       ?       6.2727  0.6209  ?       ?      24.714  1.2563 ?              ?         
1 1 1 -5  23  14 o 14.245  1.1880 0.0000  0.0000  ?       ?       2.1009  0.3385  ?       ?      14.245  1.1880 ?              ?         
1 1 1 -5  23  15 o 16.796  0.8276 2.9180  0.2772  3.2199  0.4090  2.6616  0.3770  17.600  1.1621 15.992  1.1786 1.607245       1.655150  
1 1 1 -5  23  16 o 9.6108  1.0081 0.9610  0.1913  0.8592  0.2475  1.1123  0.3015  9.0117  1.3729 10.210  1.4764 -1.198373      2.016108  
1 1 1 -5  23  17 o 12.405  1.2427 1.6199  0.3083  1.6199  0.3083  ?       ?       12.405  1.2427 ?       ?      ?              ?         
1 1 1 -5  23  18 o 11.813  1.3691 1.4950  0.3234  1.4950  0.3234  ?       ?       11.813  1.3691 ?       ?      ?              ?         
1 1 1 -5  23  19 o 15.107  0.8799 2.4529  0.2658  2.4002  0.3764  2.5052  0.3754  14.932  1.2604 15.283  1.2282 -0.3506527     1.759877  
1 1 1 -5  23  20 o 4.8424  1.3212 0.0666  0.2070  -0.2483 0.2673  0.5381  0.3272  3.2090  1.5274 6.4758  2.1563 -3.266816      2.642496  
1 1 1 -5  24  1  o 20.693  1.0462 4.2552  0.4276  5.3272  0.6536  3.4530  0.5654  22.937  1.4247 18.449  1.5323 4.488314       2.092335  
1 1 1 -5  24  2  o 13.970  0.9555 1.7749  0.2302  1.6047  0.2603  2.3857  0.4929  12.624  1.0309 15.317  1.6092 -2.692631      1.911068  
1 1 1 -5  24  3  o 16.070  1.1267 2.6042  0.3621  2.6042  0.3621  ?       ?       16.070  1.1267 ?       ?      ?              ?         
1 1 1 -5  24  4  o 30.683  1.3922 0.0000  0.0000  ?       ?       9.5467  0.8544  ?       ?      30.683  1.3922 ?              ?         
1 1 1 -5  24  5  o 47.827  1.5119 23.197  1.4261  20.765  1.8392  26.864  2.2583  44.819  2.0518 50.835  2.2212 -6.015823      3.023815  
1 1 1 -5  24  6  f 34.985  1.1633 12.530  0.8128  11.852  1.1554  13.195  1.1436  34.022  1.6981 35.949  1.5905 -1.927425      2.326634  
1 1 1 -5  24  7  f 16.939  1.1309 0.0000  0.0000  ?       ?       2.9051  0.3832  ?       ?      16.939  1.1309 ?              ?         
1 1 1 -5  24  8  f 11.629  2.1770 1.4494  0.3610  1.4756  1.1626  1.4466  0.3798  11.394  4.0490 11.863  1.6006 -0.4686804     4.353916  
1 1 1 -5  24  9  o 44.986  2.2464 22.859  2.0040  23.574  3.0488  22.316  2.6592  45.276  3.3669 44.695  2.9748 0.5811081      4.492821  
1 1 1 -5  24  10 o 14.524  2.0725 0.0000  0.0000  ?       ?       2.2525  0.6020  ?       ?      14.524  2.0725 ?              ?         
1 1 1 -5  24  11 f 27.530  1.3176 0.0000  0.0000  ?       ?       7.7947  0.7255  ?       ?      27.530  1.3176 ?              ?         
1 1 1 -5  24  12 o 25.539  1.2713 0.0000  0.0000  ?       ?       6.7589  0.6494  ?       ?      25.539  1.2713 ?              ?         
1 1 1 -5  24  13 o 14.825  1.2565 0.0000  0.0000  ?       ?       2.2942  0.3726  ?       ?      14.825  1.2565 ?              ?         
1 1 1 -5  24  14 o 7.7958  1.2128 0.7022  0.1862  0.8471  0.2423  0.4936  0.2908  8.9871  1.3483 6.6044  2.0164 2.382636       2.425698  
1 1 1 -5  24  15 o 22.121  1.2609 0.0000  0.0000  ?       ?       5.1539  0.5578  ?       ?      22.121  1.2609 ?              ?         
1 1 1 -5  24  16 o 28.432  1.4931 9.1637  0.8379  10.964  1.3215  7.9533  1.0835  30.622  2.1578 26.242  2.0645 4.380190       2.986300  
1 1 1 -5  24  17 o 3.5686  1.1552 -0.1199 0.1831  -0.1211 0.2358  -0.1181 0.2904  3.3626  1.5406 3.7746  1.7216 -0.4119825     2.310329  
1 1 1 -5  24  18 o 13.018  1.2932 1.8165  0.3367  1.8165  0.3367  ?       ?       13.018  1.2932 ?       ?      ?              ?         
1 1 1 -5  24  19 o 15.972  1.3077 2.7787  0.4177  2.7787  0.4177  ?       ?       15.972  1.3077 ?       ?      ?              ?         
1 1 1 -5  25  1  o 19.849  0.7581 3.9249  0.2990  3.4637  0.3979  4.5231  0.4532  18.527  1.0739 21.172  1.0703 -2.645239      1.516156  
1 1 1 -5  25  2  o 13.940  0.7625 1.9238  0.2102  2.3746  0.3215  1.5872  0.2779  15.343  1.0478 12.537  1.1081 2.805520       1.525035  
1 1 1 -5  25  3  o 15.867  1.0751 2.5418  0.3412  2.5418  0.3412  ?       ?       15.867  1.0751 ?       ?      ?              ?         
1 1 1 -5  25  4  o 54.396  2.4209 0.0000  0.0000  ?       ?       31.246  2.6338  ?       ?      54.396  2.4209 ?              ?         
1 1 1 -5  25  5  o 38.774  1.9091 16.140  1.4769  14.829  2.0767  17.483  2.1009  37.079  2.8003 40.469  2.5957 -3.390167      3.818297  
1 1 1 -5  25  7  o 32.580  1.1085 10.974  0.7187  10.992  1.0708  10.960  0.9695  32.550  1.6449 32.610  1.4865 -0.5982590E-01 2.217025  
1 1 1 -5  25  8  o 26.804  1.2825 0.0000  0.0000  ?       ?       7.3727  0.6875  ?       ?      26.804  1.2825 ?              ?         
1 1 1 -5  25  9  o 4.1332  1.6386 0.1058  0.2012  0.1058  0.2012  ?       ?       4.1332  1.6386 ?       ?      ?              ?         
1 1 1 -5  25  10 o 3.6294  1.7489 0.0000  0.0000  ?       ?       -0.5091 0.3767  ?       ?      3.6294  1.7489 ?              ?         
1 1 1 -5  25  13 o 5.1552  1.5181 0.1062  0.1975  0.0497  0.2156  0.4018  0.4929  3.8743  1.6314 6.4361  2.5607 -2.561759      3.036187  
1 1 1 -5  25  14 o 23.786  1.2566 6.2823  0.5956  6.6600  0.8294  5.8798  0.8560  24.646  1.6826 22.926  1.8669 1.720274       2.513225  
1 1 1 -5  25  16 o 11.146  1.4825 0.0000  0.0000  ?       ?       1.3646  0.3305  ?       ?      11.146  1.4825 ?              ?         
1 1 1 -5  25  17 o 9.7013  1.8060 1.5491  0.3938  0.4100  0.9956  1.7604  0.4288  6.9464  3.1754 12.456  1.7212 -5.509889      3.611926  
1 1 1 -5  25  18 f 9.7050  1.2210 1.2030  0.2337  2.0542  0.3311  0.3579  0.3299  13.819  1.1980 5.5912  2.1280 8.227724       2.442026  
1 1 1 -5  26  1  o 10.161  1.8736 0.2815  0.3136  2.7923  0.9657  -0.0145 0.3316  15.730  3.1809 4.5910  1.9809 11.13905       3.747287  
1 1 1 -5  26  2  o 32.880  1.0770 11.051  0.7049  11.293  1.0537  10.855  0.9483  33.171  1.5883 32.589  1.4549 0.5821991      2.153909  
1 1 1 -5  26  4  o 4.1762  1.1688 -0.0090 0.1500  -0.1549 0.1832  0.2874  0.2612  2.8640  1.3301 5.4884  1.9223 -2.624405      2.337628  
1 1 1 -5  26  5  f 28.771  1.0198 8.5367  0.5816  8.5662  0.8830  8.5141  0.7731  28.756  1.5353 28.786  1.3428 -0.2996063E-01 2.039684  
1 1 1 -5  26  7  o 14.479  1.4001 4.0563  0.5062  -2.6930 1.1061  5.8441  0.5693  5.0676  2.5341 23.890  1.1915 -18.82200      2.800261  
1 1 1 -5  26  8  o 9.3571  1.0600 1.0065  0.1785  1.2391  0.2313  0.6642  0.2806  10.996  1.0516 7.7186  1.8409 3.277052       2.120080  
1 1 1 -5  26  9  o 14.252  0.8177 2.0990  0.2328  2.0310  0.3190  2.1765  0.3404  14.013  1.1383 14.492  1.1744 -0.4780397     1.635498  
1 1 1 -5  26  10 o 6.3589  1.0055 0.4744  0.1793  0.9024  0.2212  -0.3436 0.3059  9.3172  1.1872 3.4006  1.6232 5.916626       2.011023  
1 1 1 -5  26  11 f 4.7744  1.4406 0.1113  0.1952  0.1272  0.2136  0.0309  0.4805  4.2471  1.6868 5.3018  2.3358 -1.054774      2.881141  
1 1 1 -5  26  13 o 8.6683  1.5880 0.8407  0.2650  0.8407  0.2650  ?       ?       8.6683  1.5880 ?       ?      ?              ?         
1 1 1 -5  26  14 o 5.9909  1.0327 0.3053  0.1917  0.8547  0.2527  -0.4402 0.2944  8.8984  1.4199 3.0833  1.4998 5.815068       2.065317  
1 1 1 -5  26  15 o 5.7027  1.8576 0.0931  0.3590  0.0803  0.9859  0.0950  0.3855  6.5154  3.0488 4.8900  2.1232 1.625395       3.715248  
1 1 1 -5  26  16 o 19.248  0.9311 4.0403  0.3561  4.1126  0.5357  3.9829  0.4768  19.314  1.3868 19.183  1.2427 0.1302853      1.862128  
1 1 1 -5  27  1  o 17.788  1.0598 0.0000  0.0000  ?       ?       3.2161  0.3770  ?       ?      17.788  1.0598 ?              ?         
1 1 1 -5  27  2  o 13.369  0.8021 1.7644  0.2094  2.4164  0.3273  1.3126  0.2724  15.409  1.0620 11.329  1.2023 4.079865       1.604174  
1 1 1 -5  27  3  o 2.1088  1.0438 -0.3723 0.1639  -0.3723 0.1639  ?       ?       2.1088  1.0438 ?       ?      ?              ?         
1 1 1 -5  27  4  o 19.005  1.0698 0.0000  0.0000  ?       ?       3.6802  0.4066  ?       ?      19.005  1.0698 ?              ?         
1 1 1 -5  27  5  o 11.347  1.0900 1.3177  0.2474  1.3177  0.2474  ?       ?       11.347  1.0900 ?       ?      ?              ?         
1 1 1 -5  27  6  o 12.800  1.2057 0.0000  0.0000  ?       ?       1.6981  0.3086  ?       ?      12.800  1.2057 ?              ?         
1 1 1 -5  27  7  o 13.748  1.0096 1.6781  0.2395  1.4078  0.2691  2.7060  0.5249  11.648  1.1553 15.848  1.6560 -4.200168      2.019199  
1 1 1 -5  27  8  o 18.275  1.0857 3.5890  0.3840  3.7193  0.4921  3.3861  0.6142  18.856  1.3048 17.694  1.7356 1.161694       2.171345  
1 1 1 -5  27  9  o 16.937  1.0917 3.1755  0.3546  3.9232  0.4854  2.3195  0.5193  19.343  1.2547 14.531  1.7870 4.812037       2.183460  
1 1 1 -5  27  10 o 8.5665  1.3247 0.7770  0.2270  0.7770  0.2270  ?       ?       8.5665  1.3247 ?       ?      ?              ?         
1 1 1 -5  27  11 o 11.865  1.3046 0.0000  0.0000  ?       ?       1.4957  0.3096  ?       ?      11.865  1.3046 ?              ?         
1 1 1 -5  27  12 o 4.1489  1.4510 -0.5333 0.3322  -2.5325 1.0254  -0.2989 0.3511  4.5517  2.3012 3.7462  1.7682 0.8055422      2.902046  
1 1 1 -5  27  13 o 7.6388  1.2753 0.6967  0.1915  0.7081  0.2612  0.6835  0.2815  7.7575  1.7281 7.5201  1.8760 0.2374263      2.550669  
1 1 1 -5  27  14 o 5.7030  2.0528 0.0000  0.0000  ?       ?       0.3811  0.2997  ?       ?      5.7030  2.0528 ?              ?         
1 1 1 -5  27  15 o 19.626  0.9505 4.0981  0.3656  4.8527  0.5934  3.6364  0.4642  20.945  1.4166 18.307  1.2677 2.637972       1.901029  
1 1 1 -5  28  1  o 14.659  1.0472 0.0000  0.0000  ?       ?       2.1917  0.3070  ?       ?      14.659  1.0472 ?              ?         
1 1 1 -5  28  2  o 20.134  1.0903 0.0000  0.0000  ?       ?       4.1591  0.4391  ?       ?      20.134  1.0903 ?              ?         
1 1 1 -5  28  3  f 19.811  1.0595 3.7207  0.3974  5.7814  0.7116  2.7866  0.4791  23.369  1.5225 16.253  1.4738 7.116508       2.118990  
1 1 1 -5  28  4  o 7.4821  1.1542 0.7817  0.1857  1.0722  0.2201  0.0632  0.3461  10.193  1.0796 4.7712  2.0403 5.421698       2.308314  
1 1 1 -5  28  5  o 8.7440  1.6235 0.0000  0.0000  ?       ?       0.8430  0.2733  ?       ?      8.7440  1.6235 ?              ?         
1 1 1 -5  28  6  o 17.820  1.1287 3.2871  0.4023  3.2871  0.4023  ?       ?       17.820  1.1287 ?       ?      ?              ?         
1 1 1 -5  28  7  o 10.598  0.8861 1.1474  0.1819  1.0534  0.2269  1.3168  0.3045  10.056  1.1281 11.139  1.3668 -1.083596      1.772283  
1 1 1 -5  28  8  o 12.477  1.1377 1.6247  0.2839  1.6247  0.2839  ?       ?       12.477  1.1377 ?       ?      ?              ?         
1 1 1 -5  28  9  o 7.3356  2.0994 -0.1921 0.3630  2.0831  1.0287  -0.5157 0.3879  11.076  3.8210 3.5948  1.7406 7.481722       4.198746  
1 1 1 -5  28  10 o 6.8554  1.3263 0.5466  0.1845  0.5214  0.2381  0.5845  0.2917  6.7086  1.7547 7.0021  1.9893 -0.2935166     2.652612  
1 1 1 -5  28  11 o 7.5481  1.1423 0.5902  0.1757  0.2897  0.2216  1.0987  0.2883  5.0980  1.7722 9.9982  1.4419 -4.900136      2.284652  
1 1 1 -5  28  13 o 3.5787  1.6791 0.0000  0.0000  ?       ?       -0.2065 0.3062  ?       ?      3.5787  1.6791 ?              ?         
1 1 1 -5  29  1  o 13.342  0.8068 1.7459  0.2091  2.4477  0.3434  1.3326  0.2635  15.364  1.1175 11.319  1.1640 4.044703       1.613645  
1 1 1 -5  29  2  o 9.6458  1.4155 0.0000  0.0000  ?       ?       0.9810  0.2731  ?       ?      9.6458  1.4155 ?              ?         
1 1 1 -5  29  3  o 4.6019  1.6477 0.2038  0.1928  0.2038  0.1928  ?       ?       4.6019  1.6477 ?       ?      ?              ?         
1 1 1 -5  29  4  o 14.945  0.8072 2.3082  0.2400  2.6679  0.3564  2.0100  0.3245  16.016  1.1127 13.874  1.1696 2.142195       1.614369  
1 1 1 -5  29  5  o 13.836  2.1790 1.6970  0.4146  4.2558  1.2554  1.3836  0.4393  16.800  3.8214 10.872  2.0950 5.927421       4.358016  
1 1 1 -5  29  6  o 4.7741  2.4079 -2.5164 1.0819  -2.5164 1.0819  ?       ?       4.7741  2.4079 ?       ?      ?              ?         
1 1 1 -5  29  7  o 3.5627  1.1400 -0.0812 0.1717  -0.0851 0.2252  -0.0758 0.2652  3.3958  1.5395 3.7297  1.6818 -0.3338690     2.279992  
1 1 1 -5  29  8  f 9.6541  1.0192 1.0127  0.1953  1.0577  0.2649  0.9591  0.2890  9.9435  1.3318 9.3647  1.5432 0.5787516      2.038432  
1 1 1 -5  29  9  o 4.2335  1.7152 0.1321  0.2264  0.1321  0.2264  ?       ?       4.2335  1.7152 ?       ?      ?              ?         
1 1 1 -5  29  10 o 6.6427  1.0627 0.5444  0.1827  0.9635  0.2348  -0.0984 0.2908  9.4910  1.2368 3.7945  1.7286 5.696521       2.125474  
1 1 1 -5  29  11 o 8.3421  1.1443 0.7336  0.1816  0.5446  0.2230  1.1053  0.3128  6.7928  1.6546 9.8914  1.5810 -3.098581      2.288527  
1 1 1 -5  30  1  o 6.9311  1.7771 0.5502  0.3946  -1.3707 0.9972  0.9068  0.4297  5.3041  2.6131 8.5581  2.4090 -3.253994      3.554105  
1 1 1 -5  30  3  o 9.5355  1.1130 1.0679  0.1954  1.8586  0.2844  0.3611  0.2689  13.364  1.0642 5.7067  1.9551 7.657506       2.225933  
1 1 1 -5  30  4  o 2.6976  1.3310 0.0000  0.0000  ?       ?       -0.5242 0.2612  ?       ?      2.6976  1.3310 ?              ?         
1 1 1 -5  30  5  o 16.604  1.1074 0.0000  0.0000  ?       ?       2.8873  0.3677  ?       ?      16.604  1.1074 ?              ?         
1 1 1 -5  30  6  f 12.616  1.1873 1.6910  0.2996  1.6910  0.2996  ?       ?       12.616  1.1873 ?       ?      ?              ?         
1 1 1 -5  30  7  o 6.0931  0.9913 0.3356  0.1848  0.9058  0.2448  -0.4197 0.2818  9.1728  1.3344 3.0134  1.4663 6.159333       1.982550  
1 1 1 -5  30  8  o 15.207  1.0860 2.6177  0.3126  2.6834  0.3898  2.4994  0.5231  15.769  1.2361 14.646  1.7859 1.123045       2.171984  
1 1 1 -5  30  9  o 16.039  1.0662 2.4987  0.3058  2.0815  0.3505  3.8282  0.6257  13.862  1.2641 18.216  1.7173 -4.354420      2.132415  
1 1 1 -5  31  1  o 2.7009  1.3049 -0.3009 0.2135  -0.3009 0.2135  ?       ?       2.7009  1.3049 ?       ?      ?              ?         
1 1 1 -5  31  2  o 13.795  0.8236 1.9641  0.2247  2.4071  0.3457  1.6401  0.2957  15.127  1.1428 12.463  1.1863 2.664626       1.647195  
1 1 1 -5  31  3  o 3.8070  1.1573 0.0136  0.1501  -0.0467 0.1824  0.1400  0.2640  3.1415  1.4065 4.4724  1.8382 -1.330915      2.314540  
1 1 1 -5  31  4  o 10.074  1.3643 0.0000  0.0000  ?       ?       1.0970  0.2749  ?       ?      10.074  1.3643 ?              ?         
1 1 1 -5  31  5  o 24.975  1.3168 7.0997  0.6498  8.4228  1.0198  6.1953  0.8431  26.814  1.9015 23.136  1.8220 3.678398       2.633572  
1 1 1 -5  31  6  o 8.8360  1.3550 1.0760  0.2283  1.2892  0.2756  0.6100  0.4073  10.908  1.2633 6.7645  2.3975 4.142962       2.709953  
1 1 1 -5  31  7  o 15.676  1.0595 2.7127  0.3165  2.6148  0.3907  2.8996  0.5397  15.520  1.2588 15.832  1.7046 -0.3116894     2.118976  
1 1 1 -5  32  1  o 11.716  0.9563 1.3399  0.2101  1.0972  0.2496  1.9298  0.3892  10.147  1.2301 13.286  1.4646 -3.139746      1.912649  
1 1 1 -5  32  2  o 11.143  1.0910 1.4428  0.2165  1.5192  0.2654  1.2909  0.3743  11.939  1.1113 10.346  1.8779 1.592716       2.182059  
1 1 1 -5  32  3  o 16.811  1.0383 3.1602  0.3420  3.2562  0.4474  3.0254  0.5302  17.310  1.2924 16.311  1.6253 0.9986591      2.076540  
1 1 1 -5  32  4  o 20.592  1.1300 4.8346  0.4636  5.1812  0.6495  4.4744  0.6620  21.477  1.5120 19.707  1.6797 1.770098       2.260011  
1 1 1 -4  -31 6  o 6.2106  1.1916 0.4631  0.1503  0.4363  0.2414  0.4801  0.1920  5.9879  1.8391 6.4332  1.5155 -0.4453239     2.383122  
1 1 1 -4  -31 7  o 7.6354  0.9953 0.6700  0.1690  0.0564  0.2311  1.3756  0.2478  3.8931  1.6661 11.378  1.0892 -7.484562      1.990554  
1 1 1 -4  -31 8  o 8.7981  0.9910 0.7912  0.1638  1.1690  0.2831  0.6011  0.2008  10.316  1.3721 7.2798  1.4302 3.036648       1.981934  
1 1 1 -4  -31 9  o 7.3011  1.1139 0.6682  0.1670  0.3081  0.2537  0.9431  0.2217  5.2261  1.8881 9.3762  1.1823 -4.150108      2.227746  
1 1 1 -4  -31 10 o 2.8170  0.9530 -0.2610 0.1556  -0.4963 0.2590  -0.1281 0.1946  2.6856  1.3252 2.9483  1.3698 -0.2627187     1.905920  
1 1 1 -4  -31 11 o 13.582  0.8793 1.9959  0.2385  1.9089  0.3404  2.0799  0.3343  13.257  1.2838 13.907  1.2018 -0.6495495     1.758503  
1 1 1 -4  -31 12 o 7.0809  1.2111 0.6160  0.1823  0.3610  0.2721  0.8237  0.2456  5.5350  1.9598 8.6269  1.4234 -3.091843      2.422126  
1 1 1 -4  -31 13 o 4.9647  1.3290 0.2445  0.1750  0.3484  0.2942  0.1876  0.2177  5.4853  2.0276 4.4440  1.7188 1.041262       2.658075  
1 1 1 -4  -31 14 o 10.273  1.0525 1.1174  0.2087  1.4538  0.3572  0.9431  0.2571  11.312  1.5791 9.2351  1.3921 2.076770       2.105087  
1 1 1 -4  -30 1  o 6.0430  1.1538 0.3736  0.1415  0.6608  0.2477  0.2344  0.1724  7.4743  1.6955 4.6116  1.5654 2.862731       2.307631  
1 1 1 -4  -30 2  o 7.6224  1.0392 0.7033  0.1570  0.2835  0.2238  1.1101  0.2203  5.0201  1.7773 10.225  1.0775 -5.204487      2.078375  
1 1 1 -4  -30 3  o 10.799  1.2797 1.2634  0.2764  1.2634  0.2764  ?       ?       10.799  1.2797 ?       ?      ?              ?         
1 1 1 -4  -30 4  f 15.213  0.8622 2.3900  0.2582  1.9379  0.3352  3.0496  0.4049  13.478  1.2436 16.948  1.1946 -3.470716      1.724412  
1 1 1 -4  -30 5  o 6.9539  1.0996 0.5747  0.1504  0.3973  0.2412  0.6876  0.1924  5.8502  1.8469 8.0576  1.1940 -2.207439      2.199225  
1 1 1 -4  -30 6  f 9.6507  0.9785 1.0415  0.1712  0.6075  0.2361  1.5218  0.2484  7.2445  1.6639 12.057  1.0302 -4.812440      1.957051  
1 1 1 -4  -30 7  o 2.8985  1.3856 -0.2492 0.2249  -0.2492 0.2249  ?       ?       2.8985  1.3856 ?       ?      ?              ?         
1 1 1 -4  -30 8  o 3.6951  1.5350 0.0000  0.0000  ?       ?       0.0707  0.1868  ?       ?      3.6951  1.5350 ?              ?         
1 1 1 -4  -30 9  o 8.4058  1.1834 0.0000  0.0000  ?       ?       0.7542  0.1990  ?       ?      8.4058  1.1834 ?              ?         
1 1 1 -4  -30 11 o 3.5142  1.0557 -0.0165 0.1400  -0.1826 0.1970  0.1531  0.1991  2.8209  1.3294 4.2076  1.6403 -1.386696      2.111328  
1 1 1 -4  -30 13 o 12.274  1.2446 1.6063  0.3055  1.6063  0.3055  ?       ?       12.274  1.2446 ?       ?      ?              ?         
1 1 1 -4  -30 14 o 4.2347  1.2180 -0.2095 0.1849  0.4299  0.3188  -0.5336 0.2269  6.0732  2.1239 2.3961  1.1930 3.677035       2.436029  
1 1 1 -4  -30 15 o 8.7854  1.2347 0.8267  0.2105  1.3651  0.3455  0.5092  0.2654  11.076  1.5598 6.4944  1.9145 4.582088       2.469450  
1 1 1 -4  -30 16 o 6.9518  1.4216 0.6009  0.2072  0.6819  0.3176  0.5408  0.2735  7.3085  2.0753 6.5950  1.9435 0.7134314      2.843231  
1 1 1 -4  -30 17 o 4.1322  1.8596 -0.0306 0.3227  -0.0306 0.3227  ?       ?       4.1322  1.8596 ?       ?      ?              ?         
1 1 1 -4  -30 18 o 3.3178  1.5941 0.0000  0.0000  ?       ?       -0.3326 0.3074  ?       ?      3.3178  1.5941 ?              ?         
1 1 1 -4  -29 1  o 7.0981  0.9444 0.4905  0.1324  1.0485  0.2222  0.1833  0.1649  9.9479  1.1168 4.2483  1.5233 5.699617       1.888837  
1 1 1 -4  -29 2  o 9.3559  1.1809 0.9261  0.2210  0.9261  0.2210  ?       ?       9.3559  1.1809 ?       ?      ?              ?         
1 1 1 -4  -29 4  o 10.236  1.0575 1.0926  0.2165  1.0926  0.2165  ?       ?       10.236  1.0575 ?       ?      ?              ?         
1 1 1 -4  -29 5  o 5.9651  1.0372 0.4096  0.1212  0.3417  0.1999  0.4491  0.1525  5.5016  1.6704 6.4286  1.2298 -0.9270067     2.074303  
1 1 1 -4  -29 7  o 3.2184  1.3590 0.0000  0.0000  ?       ?       0.0269  0.1503  ?       ?      3.2184  1.3590 ?              ?         
1 1 1 -4  -29 8  o 11.483  0.6854 1.3629  0.1570  1.2422  0.2184  1.4922  0.2260  10.945  0.9978 12.021  0.9399 -1.075309      1.370791  
1 1 1 -4  -29 9  o 3.4694  1.4930 0.0131  0.1874  0.0131  0.1874  ?       ?       3.4694  1.4930 ?       ?      ?              ?         
1 1 1 -4  -29 10 o 5.9958  1.0396 0.3912  0.1280  0.5772  0.1915  0.2409  0.1721  7.2515  1.3702 4.7402  1.5639 2.511360       2.079204  
1 1 1 -4  -29 12 o 4.2039  1.1304 0.1355  0.1359  0.0420  0.1860  0.2427  0.1991  3.5911  1.5139 4.8167  1.6791 -1.225525      2.260787  
1 1 1 -4  -29 13 o 14.809  0.9511 2.2685  0.2817  2.2685  0.2817  ?       ?       14.809  0.9511 ?       ?      ?              ?         
1 1 1 -4  -29 14 o 12.395  1.0224 1.5979  0.2535  1.5979  0.2535  ?       ?       12.395  1.0224 ?       ?      ?              ?         
1 1 1 -4  -29 15 o 9.7925  1.2089 1.0135  0.2368  1.0135  0.2368  ?       ?       9.7925  1.2089 ?       ?      ?              ?         
1 1 1 -4  -29 18 o 5.4575  2.0189 0.0000  0.0000  ?       ?       0.3212  0.2918  ?       ?      5.4575  2.0189 ?              ?         
1 1 1 -4  -29 19 o 5.4107  1.8596 0.3327  0.2435  0.3327  0.2435  ?       ?       5.4107  1.8596 ?       ?      ?              ?         
1 1 1 -4  -29 20 o 3.3962  1.5553 -0.1004 0.2400  -0.1004 0.2400  ?       ?       3.3962  1.5553 ?       ?      ?              ?         
1 1 1 -4  -29 21 o 2.6636  1.3099 -0.4218 0.2408  -0.4218 0.2408  ?       ?       2.6636  1.3099 ?       ?      ?              ?         
1 1 1 -4  -28 1  o 7.0383  1.8249 -0.2350 0.1981  -0.3633 0.2037  2.0210  0.8544  2.4892  1.2184 11.587  3.4404 -9.098154      3.649776  
1 1 1 -4  -28 2  o 13.403  1.6614 1.9669  0.4453  1.9669  0.4453  ?       ?       13.403  1.6614 ?       ?      ?              ?         
1 1 1 -4  -28 3  o 7.6402  1.8314 -0.2220 0.3275  -0.6559 0.3572  2.0670  0.8205  3.2107  1.5814 12.070  3.3038 -8.859080      3.662778  
1 1 1 -4  -28 4  o 12.005  1.8760 1.7623  0.3778  1.7265  0.4265  1.8927  0.8140  12.546  1.6999 11.465  3.3448 1.081367       3.751988  
1 1 1 -4  -28 5  o 5.2197  1.5834 0.0609  0.3218  0.3516  0.3516  -1.4401 0.7990  5.8670  2.2069 4.5724  2.2712 1.294542       3.166785  
1 1 1 -4  -28 6  o 15.764  0.7251 2.4078  0.2202  1.9942  0.2706  3.2186  0.3789  13.911  0.9727 17.616  1.0756 -3.704050      1.450188  
1 1 1 -4  -28 8  o 4.7986  1.5922 0.2421  0.1784  0.2421  0.1784  ?       ?       4.7986  1.5922 ?       ?      ?              ?         
1 1 1 -4  -28 9  o 6.7448  1.4227 0.4990  0.1859  0.4990  0.1859  ?       ?       6.7448  1.4227 ?       ?      ?              ?         
1 1 1 -4  -28 10 o 11.382  1.0095 0.0000  0.0000  ?       ?       1.3363  0.2298  ?       ?      11.382  1.0095 ?              ?         
1 1 1 -4  -28 13 o 6.9459  1.4045 0.6479  0.1912  0.7239  0.2013  -0.0544 0.6118  8.3071  1.2116 5.5846  2.5342 2.722541       2.808928  
1 1 1 -4  -28 14 o 7.4367  1.1691 0.8898  0.2207  1.1876  0.2388  -0.8512 0.5773  10.676  1.1184 4.1970  2.0535 6.479421       2.338286  
1 1 1 -4  -28 15 o 4.9730  1.5250 0.0868  0.2690  0.2163  0.3021  -0.4082 0.5906  5.0876  2.0108 4.8584  2.2932 0.2291689      3.049936  
1 1 1 -4  -28 16 o 9.7748  1.5188 1.3828  0.3090  1.8080  0.3711  0.4221  0.5578  12.985  1.4290 6.5644  2.6805 6.420880       3.037617  
1 1 1 -4  -28 17 o 3.9859  1.3773 -0.5191 0.2612  -0.6165 0.2940  -0.1540 0.5691  2.8107  1.3929 5.1610  2.3766 -2.350234      2.754694  
1 1 1 -4  -28 18 o 26.139  1.8395 7.7129  0.9617  7.7129  0.9617  ?       ?       26.139  1.8395 ?       ?      ?              ?         
1 1 1 -4  -28 19 o 3.1258  1.4619 -0.1742 0.2263  -0.1742 0.2263  ?       ?       3.1258  1.4619 ?       ?      ?              ?         
1 1 1 -4  -28 20 o 4.7673  1.9096 0.0000  0.0000  ?       ?       0.1951  0.2762  ?       ?      4.7673  1.9096 ?              ?         
1 1 1 -4  -28 22 o 5.1625  1.7738 0.3056  0.2215  0.3056  0.2215  ?       ?       5.1625  1.7738 ?       ?      ?              ?         
1 1 1 -4  -27 2  o 14.383  2.9807 0.0000  0.0000  ?       ?       2.6051  0.8286  ?       ?      14.383  2.9807 ?              ?         
1 1 1 -4  -27 3  o 8.0482  1.1161 0.6705  0.1797  0.6705  0.1797  ?       ?       8.0482  1.1161 ?       ?      ?              ?         
1 1 1 -4  -27 4  o 2.9661  1.3317 -0.0612 0.1646  -0.0612 0.1646  ?       ?       2.9661  1.3317 ?       ?      ?              ?         
1 1 1 -4  -27 5  o 14.246  0.8907 2.0754  0.2538  2.0754  0.2538  ?       ?       14.246  0.8907 ?       ?      ?              ?         
1 1 1 -4  -27 6  f 3.9694  1.5439 0.1168  0.1762  0.1168  0.1762  ?       ?       3.9694  1.5439 ?       ?      ?              ?         
1 1 1 -4  -27 7  o 22.011  0.9362 4.5309  0.3598  4.0287  0.4090  6.2494  0.7566  19.794  1.0332 24.228  1.5614 -4.434439      1.872327  
1 1 1 -4  -27 8  o 14.209  1.0132 0.0000  0.0000  ?       ?       2.0734  0.2879  ?       ?      14.209  1.0132 ?              ?         
1 1 1 -4  -27 9  o 9.1753  1.0385 0.0000  0.0000  ?       ?       0.8657  0.1906  ?       ?      9.1753  1.0385 ?              ?         
1 1 1 -4  -27 10 o 5.2161  1.5630 0.0000  0.0000  ?       ?       0.2949  0.1758  ?       ?      5.2161  1.5630 ?              ?         
1 1 1 -4  -27 11 o 9.6535  1.0668 0.0000  0.0000  ?       ?       0.9609  0.2060  ?       ?      9.6535  1.0668 ?              ?         
1 1 1 -4  -27 12 o 9.3708  0.7433 0.9084  0.1389  0.9509  0.1921  0.8618  0.2009  9.6151  0.9991 9.1264  1.1009 0.4887438      1.486637  
1 1 1 -4  -27 13 o 2.2551  1.1108 -0.3488 0.1754  -0.3488 0.1754  ?       ?       2.2551  1.1108 ?       ?      ?              ?         
1 1 1 -4  -27 14 o 8.5153  0.8853 0.7537  0.1450  0.5919  0.1935  0.9606  0.2188  7.4028  1.3577 9.6277  1.1365 -2.224943      1.770533  
1 1 1 -4  -27 15 o 8.4287  0.9249 0.7587  0.1477  0.9930  0.2135  0.5438  0.2045  9.8111  1.0878 7.0463  1.4962 2.764844       1.849837  
1 1 1 -4  -27 16 f 5.5790  1.7978 0.0000  0.0000  ?       ?       0.3395  0.2277  ?       ?      5.5790  1.7978 ?              ?         
1 1 1 -4  -27 17 o 6.0848  1.0270 0.4220  0.1640  0.7674  0.2103  -0.1148 0.2621  8.5532  1.2291 3.6164  1.6457 4.936843       2.054072  
1 1 1 -4  -27 18 o 4.3948  1.1302 -0.0015 0.1608  -0.3166 0.2117  0.4282  0.2472  2.6626  1.2887 6.1270  1.8571 -3.464389      2.260423  
1 1 1 -4  -27 19 o 7.9004  1.7823 0.0000  0.0000  ?       ?       0.7148  0.2749  ?       ?      7.9004  1.7823 ?              ?         
1 1 1 -4  -27 22 o 10.960  1.3341 1.4450  0.2293  1.4866  0.2604  1.3013  0.4838  11.887  1.0953 10.032  2.4330 1.854866       2.668139  
1 1 1 -4  -27 23 o 7.1898  1.6260 0.6146  0.2404  0.5735  0.2770  0.7401  0.4842  6.9124  1.9303 7.4672  2.6172 -0.5548310     3.252014  
1 1 1 -4  -27 24 o 4.8987  1.8552 0.2512  0.2497  0.2512  0.2497  ?       ?       4.8987  1.8552 ?       ?      ?              ?         
1 1 1 -4  -27 25 o 7.8954  1.4861 0.7112  0.2261  0.7112  0.2261  ?       ?       7.8954  1.4861 ?       ?      ?              ?         
1 1 1 -4  -26 1  o 14.253  0.8958 2.0731  0.2554  2.0731  0.2554  ?       ?       14.253  0.8958 ?       ?      ?              ?         
1 1 1 -4  -26 2  o 1.8705  0.9295 0.0000  0.0000  ?       ?       -0.3235 0.1345  ?       ?      1.8705  0.9295 ?              ?         
1 1 1 -4  -26 3  o 14.289  0.8753 2.0731  0.2501  2.0731  0.2501  ?       ?       14.289  0.8753 ?       ?      ?              ?         
1 1 1 -4  -26 4  o 14.495  0.8799 2.1305  0.2551  2.1305  0.2551  ?       ?       14.495  0.8799 ?       ?      ?              ?         
1 1 1 -4  -26 6  o 19.469  0.9933 3.8519  0.3868  3.8519  0.3868  ?       ?       19.469  0.9933 ?       ?      ?              ?         
1 1 1 -4  -26 7  o 17.090  1.0611 0.0000  0.0000  ?       ?       2.9745  0.3627  ?       ?      17.090  1.0611 ?              ?         
1 1 1 -4  -26 8  o 34.414  1.5268 12.292  1.0508  12.292  1.0508  ?       ?       34.414  1.5268 ?       ?      ?              ?         
1 1 1 -4  -26 9  o 10.876  0.9110 0.0000  0.0000  ?       ?       1.1988  0.1981  ?       ?      10.876  0.9110 ?              ?         
1 1 1 -4  -26 12 o 5.9078  0.9722 0.3628  0.1203  0.5505  0.1753  0.1957  0.1654  7.3284  1.1957 4.4871  1.5332 2.841349       1.944350  
1 1 1 -4  -26 13 o 5.4243  1.6066 0.0000  0.0000  ?       ?       0.3144  0.1865  ?       ?      5.4243  1.6066 ?              ?         
1 1 1 -4  -26 15 o 2.3096  0.8020 -0.3640 0.1287  -0.4399 0.1825  -0.2889 0.1815  2.1674  1.0778 2.4518  1.1879 -0.2843719     1.603971  
1 1 1 -4  -26 16 o 11.108  0.9583 1.2634  0.2129  1.2634  0.2129  ?       ?       11.108  0.9583 ?       ?      ?              ?         
1 1 1 -4  -26 17 o 2.5592  0.8918 -0.4044 0.1521  -0.3695 0.1896  -0.4673 0.2548  2.3563  1.1599 2.7622  1.3548 -0.4058907     1.783527  
1 1 1 -4  -26 18 o 8.3382  1.1603 0.6427  0.1971  1.4756  0.3366  0.2079  0.2432  11.824  1.4233 4.8522  1.8328 6.972084       2.320553  
1 1 1 -4  -26 19 o 4.9114  1.3868 0.1316  0.2152  0.3301  0.3139  -0.0444 0.2955  5.7242  2.0970 4.0987  1.8153 1.625479       2.773603  
1 1 1 -4  -26 20 o 6.3708  1.5658 0.4585  0.2450  0.4165  0.3423  0.5027  0.3507  6.1509  2.1960 6.5907  2.2326 -0.4398632     3.131612  
1 1 1 -4  -26 21 o 6.0880  2.0593 0.0000  0.0000  ?       ?       0.4178  0.2984  ?       ?      6.0880  2.0593 ?              ?         
1 1 1 -4  -26 22 o 4.5851  1.7596 0.1856  0.2271  0.1856  0.2271  ?       ?       4.5851  1.7596 ?       ?      ?              ?         
1 1 1 -4  -26 23 o 3.6940  1.6986 0.0000  0.0000  ?       ?       -0.1464 0.2896  ?       ?      3.6940  1.6986 ?              ?         
1 1 1 -4  -26 24 o 5.5760  1.3545 0.2651  0.1779  0.1164  0.2115  0.6248  0.3290  4.0888  1.6573 7.0633  2.1428 -2.974494      2.708901  
1 1 1 -4  -26 25 o 5.7815  1.7802 0.3865  0.2260  0.3865  0.2260  ?       ?       5.7815  1.7802 ?       ?      ?              ?         
1 1 1 -4  -26 26 o 3.7735  1.2883 -0.2775 0.1909  -0.3378 0.2082  0.0410  0.4787  2.5434  1.2419 5.0037  2.2577 -2.460237      2.576677  
1 1 1 -4  -25 1  o 22.400  0.8993 5.0015  0.3781  4.7378  0.4561  5.5805  0.6759  21.572  1.0573 23.229  1.4549 -1.656248      1.798510  
1 1 1 -4  -25 2  o 9.6912  0.6333 0.8861  0.1184  1.2938  0.1985  0.6611  0.1475  11.305  0.8780 8.0773  0.9129 3.227679       1.266560  
1 1 1 -4  -25 3  o 9.9898  0.9606 1.0121  0.1919  1.0121  0.1919  ?       ?       9.9898  0.9606 ?       ?      ?              ?         
1 1 1 -4  -25 4  o 10.330  0.9564 1.0813  0.1976  1.0813  0.1976  ?       ?       10.330  0.9564 ?       ?      ?              ?         
1 1 1 -4  -25 5  o 10.561  0.8356 0.0000  0.0000  ?       ?       1.1260  0.1765  ?       ?      10.561  0.8356 ?              ?         
1 1 1 -4  -25 6  o 16.170  0.8903 2.6424  0.2879  2.6424  0.2879  ?       ?       16.170  0.8903 ?       ?      ?              ?         
1 1 1 -4  -25 7  o 13.462  0.8594 1.8297  0.2314  1.8297  0.2314  ?       ?       13.462  0.8594 ?       ?      ?              ?         
1 1 1 -4  -25 8  o 14.981  0.8443 2.2651  0.2530  2.2651  0.2530  ?       ?       14.981  0.8443 ?       ?      ?              ?         
1 1 1 -4  -25 10 o 3.3228  1.3818 0.0300  0.1516  0.0300  0.1516  ?       ?       3.3228  1.3818 ?       ?      ?              ?         
1 1 1 -4  -25 12 o 13.251  0.8215 1.7732  0.2177  1.7732  0.2177  ?       ?       13.251  0.8215 ?       ?      ?              ?         
1 1 1 -4  -25 14 o 11.206  0.9464 0.0000  0.0000  ?       ?       1.2737  0.2121  ?       ?      11.206  0.9464 ?              ?         
1 1 1 -4  -25 15 o 17.331  0.6785 3.0118  0.2320  2.8397  0.3007  3.2650  0.3646  16.742  0.8979 17.920  1.0174 -1.177307      1.356908  
1 1 1 -4  -25 16 o 3.3323  1.4291 -0.0011 0.1707  -0.0011 0.1707  ?       ?       3.3323  1.4291 ?       ?      ?              ?         
1 1 1 -4  -25 17 o 2.4926  0.8705 -0.3854 0.1418  -0.3308 0.1705  -0.5080 0.2556  2.2590  1.1081 2.7262  1.3429 -0.4672022     1.741066  
1 1 1 -4  -25 18 o 5.8890  1.1491 0.3899  0.1442  0.4855  0.1907  0.2621  0.2205  6.6756  1.4681 5.1024  1.7682 1.573247       2.298198  
1 1 1 -4  -25 19 o 5.6672  1.6751 0.3526  0.2029  0.3526  0.2029  ?       ?       5.6672  1.6751 ?       ?      ?              ?         
1 1 1 -4  -25 20 o 12.471  1.1772 0.0000  0.0000  ?       ?       1.6181  0.2936  ?       ?      12.471  1.1772 ?              ?         
1 1 1 -4  -25 21 o 4.6106  1.5921 0.2130  0.1786  0.2130  0.1786  ?       ?       4.6106  1.5921 ?       ?      ?              ?         
1 1 1 -4  -25 22 o 5.9957  1.9152 0.0000  0.0000  ?       ?       0.4065  0.2588  ?       ?      5.9957  1.9152 ?              ?         
1 1 1 -4  -25 23 o 2.9765  1.3831 -0.1476 0.1984  -0.1476 0.1984  ?       ?       2.9765  1.3831 ?       ?      ?              ?         
1 1 1 -4  -25 24 o 6.7483  1.6689 0.4653  0.2961  0.8915  0.4562  0.1552  0.3892  8.3248  2.5227 5.1719  2.1856 3.152891       3.337809  
1 1 1 -4  -25 25 o 10.387  1.5617 1.2335  0.3440  2.3131  0.5405  0.4984  0.4460  14.226  1.8996 6.5475  2.4794 7.678227       3.123471  
1 1 1 -4  -25 26 o 3.8058  1.5995 0.0635  0.2066  0.0635  0.2066  ?       ?       3.8058  1.5995 ?       ?      ?              ?         
1 1 1 -4  -25 27 o 9.9960  1.8189 0.0000  0.0000  ?       ?       1.1945  0.3502  ?       ?      9.9960  1.8189 ?              ?         
1 1 1 -4  -25 28 o 9.4833  1.9588 0.0000  0.0000  ?       ?       1.1068  0.3589  ?       ?      9.4833  1.9588 ?              ?         
1 1 1 -4  -24 1  f 41.150  2.0566 11.801  1.1504  9.7944  1.2094  30.900  3.7306  30.590  1.9768 51.711  3.6071 -21.12130      4.113287  
1 1 1 -4  -24 2  o 11.370  1.7171 1.8377  0.3576  2.2485  0.4073  0.4575  0.7467  14.845  1.3720 7.8956  3.1483 6.949491       3.434260  
1 1 1 -4  -24 3  o 16.909  1.6549 3.3727  0.4797  4.7907  0.6493  1.6684  0.7118  21.645  1.4999 12.172  2.9505 9.473243       3.309840  
1 1 1 -4  -24 4  o 15.389  1.6610 2.9137  0.4309  3.7895  0.5477  1.4909  0.6981  19.278  1.4206 11.501  3.0028 7.776180       3.321914  
1 1 1 -4  -24 5  o 12.793  1.5671 1.7227  0.3160  1.7088  0.3550  1.7757  0.6938  12.955  1.3701 12.630  2.8190 0.3246841      3.134266  
1 1 1 -4  -24 6  o 13.959  1.5189 2.3046  0.3478  2.6124  0.4140  1.5668  0.6411  16.036  1.2910 11.882  2.7499 4.153384       3.037819  
1 1 1 -4  -24 7  o 21.330  1.2757 4.7646  0.5313  5.8597  0.7465  3.6410  0.7562  23.934  1.5595 18.725  2.0192 5.208912       2.551336  
1 1 1 -4  -24 8  o 11.260  1.3798 0.9083  0.2465  0.6647  0.2683  2.2316  0.6252  7.8920  1.7460 14.628  2.1370 -6.735724      2.759549  
1 1 1 -4  -24 9  o 5.4452  1.5453 0.1965  0.2263  0.2656  0.2490  -0.1314 0.5424  5.3505  1.8765 5.5399  2.4558 -0.1894460     3.090671  
1 1 1 -4  -24 10 o 21.841  1.1879 4.9483  0.5088  5.1860  0.6679  4.6197  0.7853  22.536  1.4818 21.145  1.8570 1.390648       2.375710  
1 1 1 -4  -24 11 o 8.5618  1.4213 0.9648  0.2392  1.1876  0.2729  0.2257  0.4970  10.814  1.2616 6.3094  2.5473 4.504820       2.842554  
1 1 1 -4  -24 12 o 16.217  1.1225 2.5982  0.3224  2.4914  0.3736  2.9093  0.6377  15.674  1.1918 16.760  1.9024 -1.085279      2.244912  
1 1 1 -4  -24 13 o 11.682  1.4344 1.6639  0.2698  1.8879  0.3150  1.0472  0.5226  13.645  1.1541 9.7177  2.6265 3.927711       2.868870  
1 1 1 -4  -24 14 o 21.867  1.1413 3.4662  0.3820  2.8133  0.4107  7.6604  1.0408  16.627  1.2349 27.107  1.9197 -10.48017      2.282574  
1 1 1 -4  -24 15 o 9.8068  1.2838 0.9819  0.2518  0.9819  0.2518  ?       ?       9.8068  1.2838 ?       ?      ?              ?         
1 1 1 -4  -24 16 o 13.522  0.6656 1.8219  0.1772  1.6959  0.2281  2.0138  0.2814  12.952  0.8805 14.092  0.9984 -1.139913      1.331203  
1 1 1 -4  -24 17 o 7.9554  1.7346 0.0000  0.0000  ?       ?       0.6863  0.2683  ?       ?      7.9554  1.7346 ?              ?         
1 1 1 -4  -24 18 o 14.336  0.6659 2.0237  0.1859  1.8359  0.2334  2.3498  0.3076  13.468  0.8664 15.204  1.0115 -1.735622      1.331767  
1 1 1 -4  -24 19 o 8.9372  1.3913 0.0000  0.0000  ?       ?       0.8253  0.2487  ?       ?      8.9372  1.3913 ?              ?         
1 1 1 -4  -24 20 o 11.629  1.1651 0.0000  0.0000  ?       ?       1.3939  0.2710  ?       ?      11.629  1.1651 ?              ?         
1 1 1 -4  -24 21 o 7.0035  1.1131 0.5664  0.1506  0.6537  0.1874  0.4071  0.2532  7.9416  1.1800 6.0654  1.8878 1.876165       2.226285  
1 1 1 -4  -24 22 o 9.6208  1.0486 0.9548  0.2018  0.9548  0.2018  ?       ?       9.6208  1.0486 ?       ?      ?              ?         
1 1 1 -4  -24 23 o 3.3831  1.5919 0.0000  0.0000  ?       ?       -0.2609 0.2804  ?       ?      3.3831  1.5919 ?              ?         
1 1 1 -4  -24 25 o 8.2228  0.9967 0.8436  0.2004  1.7089  0.2712  -0.1967 0.2974  12.815  1.0582 3.6304  1.6893 9.184751       1.993422  
1 1 1 -4  -24 26 o 2.7041  0.9497 -0.4803 0.1680  -0.5091 0.2019  -0.4157 0.3026  2.2197  1.1079 3.1885  1.5428 -0.9688101     1.899374  
1 1 1 -4  -24 27 o 8.8647  1.3007 0.8498  0.2306  0.8498  0.2306  ?       ?       8.8647  1.3007 ?       ?      ?              ?         
1 1 1 -4  -24 28 o 5.9394  2.5296 0.0000  0.0000  ?       ?       0.3379  0.5283  ?       ?      5.9394  2.5296 ?              ?         
1 1 1 -4  -24 29 o 3.7902  1.8838 0.0000  0.0000  ?       ?       -0.9754 0.5542  ?       ?      3.7902  1.8838 ?              ?         
1 1 1 -4  -23 1  o 11.368  0.6189 1.2990  0.1403  1.1717  0.1948  1.4361  0.2023  10.788  0.9031 11.948  0.8465 -1.160196      1.237759  
1 1 1 -4  -23 3  o 15.287  0.6188 2.3514  0.1890  2.4721  0.2690  2.2336  0.2658  15.677  0.8579 14.898  0.8919 0.7789698      1.237571  
1 1 1 -4  -23 4  o 13.823  0.6146 1.8927  0.1679  1.7462  0.2180  2.1062  0.2631  13.179  0.8270 14.466  0.9095 -1.286848      1.229255  
1 1 1 -4  -23 5  o 33.253  1.0401 11.199  0.6905  11.952  1.0120  10.544  0.9446  34.293  1.4755 32.213  1.4663 2.079945       2.080141  
1 1 1 -4  -23 7  o 15.473  0.6174 2.3849  0.1883  2.2822  0.2443  2.5353  0.2958  15.072  0.8104 15.874  0.9316 -0.8016930     1.234783  
1 1 1 -4  -23 8  o 17.628  0.6463 3.0823  0.2239  2.9074  0.2874  3.3525  0.3571  17.008  0.8448 18.248  0.9784 -1.239771      1.292697  
1 1 1 -4  -23 9  o 17.366  0.6351 3.0355  0.2204  3.0961  0.3077  2.9716  0.3159  17.547  0.8767 17.186  0.9191 0.3612041      1.270156  
1 1 1 -4  -23 10 o 31.385  0.9798 9.9865  0.6148  10.412  0.8805  9.5822  0.8587  32.040  1.3741 30.730  1.3971 1.310242       1.959646  
1 1 1 -4  -23 11 o 14.829  0.6090 2.1867  0.1787  2.6907  0.2673  1.7795  0.2402  16.360  0.8170 13.297  0.9034 3.063133       1.218006  
1 1 1 -4  -23 12 o 21.890  0.9847 4.8291  0.4311  4.8291  0.4311  ?       ?       21.890  0.9847 ?       ?      ?              ?         
1 1 1 -4  -23 13 o 5.1507  1.3866 0.0000  0.0000  ?       ?       0.2785  0.1460  ?       ?      5.1507  1.3866 ?              ?         
1 1 1 -4  -23 14 o 19.981  0.6939 4.0004  0.2747  3.8551  0.3618  4.1982  0.4222  19.564  0.9248 20.397  1.0348 -0.8335629     1.387833  
1 1 1 -4  -23 15 o 10.737  0.6496 1.1160  0.1363  0.9531  0.1719  1.3920  0.2238  9.7266  0.8837 11.748  0.9524 -2.020949      1.299214  
1 1 1 -4  -23 16 o 15.223  0.6398 2.2359  0.1870  2.0043  0.2295  2.6937  0.3227  14.111  0.8132 16.334  0.9880 -2.222668      1.279596  
1 1 1 -4  -23 17 o 12.748  0.7702 1.4808  0.1768  1.2941  0.2040  2.0436  0.3542  11.324  0.9007 14.171  1.2496 -2.846924      1.540397  
1 1 1 -4  -23 18 o 13.550  0.6686 1.8540  0.1779  1.8388  0.2303  1.8763  0.2801  13.496  0.8534 13.604  1.0295 -0.1079502     1.337204  
1 1 1 -4  -23 19 o 5.5633  2.2164 0.0000  0.0000  ?       ?       0.2057  0.3697  ?       ?      5.5633  2.2164 ?              ?         
1 1 1 -4  -23 20 o 3.5733  1.1227 -0.0517 0.1555  0.0670  0.1720  -0.5836 0.3640  3.6987  1.4964 3.4478  1.6742 0.2509551      2.245443  
1 1 1 -4  -23 21 o 15.628  0.9526 2.4424  0.2800  2.3018  0.3382  2.7487  0.4992  15.007  1.1269 16.249  1.5362 -1.242241      1.905203  
1 1 1 -4  -23 22 o 9.4520  1.0295 0.9163  0.1946  0.9163  0.1946  ?       ?       9.4520  1.0295 ?       ?      ?              ?         
1 1 1 -4  -23 23 o 4.2966  1.8114 0.0000  0.0000  ?       ?       0.0637  0.2663  ?       ?      4.2966  1.8114 ?              ?         
1 1 1 -4  -23 25 o 5.3084  1.0457 -0.1590 0.1547  -0.5068 0.1795  0.8446  0.3049  2.0209  1.0150 8.5959  1.8285 -6.575066      2.091307  
1 1 1 -4  -23 26 o 7.6360  1.1822 0.6912  0.1681  0.7633  0.2033  0.5353  0.2990  8.5273  1.1920 6.7447  2.0420 1.782636       2.364438  
1 1 1 -4  -23 29 o 6.8135  1.3826 0.5294  0.1867  0.4493  0.2240  0.7121  0.3382  6.1488  1.7418 7.4782  2.1477 -1.329360      2.765228  
1 1 1 -4  -23 30 o 4.2780  1.2685 0.1048  0.1892  0.2239  0.2167  -0.2769 0.3879  4.6497  1.7358 3.9063  1.8501 0.7434309      2.536914  
1 1 1 -4  -22 1  o 16.170  0.7630 2.6344  0.2462  2.6422  0.3611  2.6277  0.3364  16.188  1.1154 16.152  1.0414 0.3606606E-01  1.525991  
1 1 1 -4  -22 2  f 20.543  0.9071 4.2572  0.3717  4.3792  0.5493  4.1541  0.5047  20.808  1.3200 20.279  1.2445 0.5290604      1.814150  
1 1 1 -4  -22 3  o 24.314  1.0910 5.9567  0.5305  5.9567  0.5305  ?       ?       24.314  1.0910 ?       ?      ?              ?         
1 1 1 -4  -22 5  o 26.937  1.1708 7.3139  0.6308  7.3139  0.6308  ?       ?       26.937  1.1708 ?       ?      ?              ?         
1 1 1 -4  -22 6  o 27.063  0.8662 7.3694  0.4662  7.2405  0.6243  7.5318  0.7008  26.807  1.1645 27.319  1.2827 -0.5120392     1.732464  
1 1 1 -4  -22 7  o 21.816  0.9774 4.7845  0.4265  4.7845  0.4265  ?       ?       21.816  0.9774 ?       ?      ?              ?         
1 1 1 -4  -22 8  o 31.238  0.9650 9.7507  0.5966  9.1594  0.7799  10.585  0.9263  30.125  1.2944 32.350  1.4316 -2.225718      1.930033  
1 1 1 -4  -22 9  o 13.857  0.5812 1.9232  0.1604  2.1746  0.2327  1.6953  0.2215  14.720  0.7903 12.993  0.8523 1.726929       1.162350  
1 1 1 -4  -22 10 o 21.951  0.9826 4.8466  0.4314  4.8466  0.4314  ?       ?       21.951  0.9826 ?       ?      ?              ?         
1 1 1 -4  -22 11 o 6.3327  0.9300 0.4302  0.1119  0.3502  0.1830  0.4779  0.1415  5.7750  1.5511 6.8903  1.0265 -1.115298      1.859970  
1 1 1 -4  -22 12 o 14.307  0.7352 2.0617  0.2103  2.0436  0.3008  2.0791  0.2942  14.244  1.0558 14.370  1.0235 -0.1263094     1.470470  
1 1 1 -4  -22 13 o 28.437  1.2352 8.2377  0.7015  8.4712  1.0246  8.0315  0.9625  28.806  1.7785 28.069  1.7145 0.7372360      2.470358  
1 1 1 -4  -22 14 o 22.120  0.9961 4.9600  0.4406  4.9165  0.6281  5.0021  0.6182  22.021  1.4261 22.219  1.3911 -0.1980877     1.992208  
1 1 1 -4  -22 15 o 9.6550  0.9019 0.9500  0.1729  0.8737  0.2533  1.0165  0.2365  9.2811  1.3648 10.029  1.1793 -0.7477207     1.803730  
1 1 1 -4  -22 16 f 11.734  0.7129 1.2191  0.1508  1.0286  0.1737  1.8024  0.3040  10.112  0.8591 13.357  1.1380 -3.244207      1.425861  
1 1 1 -4  -22 17 o 17.971  0.6792 3.2157  0.2404  3.0423  0.3104  3.4754  0.3799  17.383  0.8929 18.559  1.0236 -1.176434      1.358309  
1 1 1 -4  -22 18 o 14.478  0.6665 2.1057  0.1905  2.5986  0.2797  1.6791  0.2602  16.061  0.8709 12.894  1.0091 3.166752       1.332943  
1 1 1 -4  -22 19 o 12.550  0.8143 1.5863  0.2044  1.5863  0.2044  ?       ?       12.550  0.8143 ?       ?      ?              ?         
1 1 1 -4  -22 20 o 5.7223  1.3779 0.3487  0.1560  0.3487  0.1560  ?       ?       5.7223  1.3779 ?       ?      ?              ?         
1 1 1 -4  -22 21 o 9.2885  1.3545 0.0000  0.0000  ?       ?       0.8874  0.2516  ?       ?      9.2885  1.3545 ?              ?         
1 1 1 -4  -22 22 o 3.0557  0.9681 -0.1086 0.1317  0.0345  0.1585  -0.4267 0.2364  3.4030  1.4140 2.7083  1.3226 0.6947043      1.936108  
1 1 1 -4  -22 23 o 12.983  0.9267 1.7150  0.2406  1.7150  0.2406  ?       ?       12.983  0.9267 ?       ?      ?              ?         
1 1 1 -4  -22 24 o 3.0990  1.5264 0.0000  0.0000  ?       ?       -0.6729 0.3397  ?       ?      3.0990  1.5264 ?              ?         
1 1 1 -4  -22 25 o 5.1499  1.5795 0.2868  0.1781  0.2868  0.1781  ?       ?       5.1499  1.5795 ?       ?      ?              ?         
1 1 1 -4  -22 26 o 5.2999  1.9285 0.0000  0.0000  ?       ?       0.2831  0.2651  ?       ?      5.2999  1.9285 ?              ?         
1 1 1 -4  -22 27 o 6.4157  1.1288 0.5132  0.1520  0.6399  0.1825  0.2262  0.2747  7.8175  1.1672 5.0139  1.9325 2.803607       2.257652  
1 1 1 -4  -22 28 o 9.2389  1.1619 0.8975  0.2147  0.8975  0.2147  ?       ?       9.2389  1.1619 ?       ?      ?              ?         
1 1 1 -4  -22 30 o 5.9440  1.3165 0.4518  0.1702  0.5058  0.1905  0.2391  0.3784  6.6427  1.4731 5.2454  2.1823 1.397339       2.632961  
1 1 1 -4  -21 1  o 21.970  0.7416 4.7091  0.3165  4.2944  0.3958  5.4449  0.5272  20.677  0.9570 23.262  1.1332 -2.584961      1.483236  
1 1 1 -4  -21 2  o 20.452  0.9674 4.2017  0.3957  4.2017  0.3957  ?       ?       20.452  0.9674 ?       ?      ?              ?         
1 1 1 -4  -21 3  o 26.247  0.8343 6.9377  0.4377  7.1155  0.6135  6.7535  0.6246  26.593  1.1535 25.900  1.2057 0.6925411      1.668608  
1 1 1 -4  -21 4  o 14.956  0.7810 2.2429  0.2336  2.2429  0.2336  ?       ?       14.956  0.7810 ?       ?      ?              ?         
1 1 1 -4  -21 5  o 13.802  0.7890 1.9100  0.2178  1.9100  0.2178  ?       ?       13.802  0.7890 ?       ?      ?              ?         
1 1 1 -4  -21 6  o 23.433  0.7597 5.5165  0.3549  5.5076  0.4825  5.5270  0.5237  23.417  1.0302 23.449  1.1167 -0.3241920E-01 1.519334  
1 1 1 -4  -21 7  o 30.069  0.9221 9.0659  0.5532  9.6653  0.8178  8.5603  0.7511  30.979  1.3199 29.159  1.2879 1.819559       1.844141  
1 1 1 -4  -21 8  o 10.218  0.5422 1.0430  0.1106  0.9515  0.1518  1.1462  0.1613  9.7421  0.7792 10.694  0.7542 -0.9515667     1.084454  
1 1 1 -4  -21 9  o 25.228  0.7929 6.3993  0.4000  6.5559  0.5663  6.2434  0.5650  25.538  1.1088 24.919  1.1336 0.6190739      1.585724  
1 1 1 -4  -21 10 o 26.013  0.8153 6.8087  0.4241  6.9426  0.5971  6.6724  0.6024  26.273  1.1363 25.753  1.1695 0.5207787      1.630645  
1 1 1 -4  -21 11 o 18.365  0.6338 3.3239  0.2284  3.0916  0.2915  3.6928  0.3673  17.555  0.8303 19.176  0.9578 -1.620968      1.267623  
1 1 1 -4  -21 12 o 26.716  1.1504 7.1825  0.6147  7.1825  0.6147  ?       ?       26.716  1.1504 ?       ?      ?              ?         
1 1 1 -4  -21 13 o 27.967  0.8631 7.8133  0.4803  8.5318  0.7251  7.2514  0.6412  29.099  1.2459 26.835  1.1947 2.263924       1.726144  
1 1 1 -4  -21 14 o 10.509  0.5920 1.1103  0.1234  1.1223  0.1651  1.0949  0.1859  10.576  0.7804 10.441  0.8904 0.1350861      1.184030  
1 1 1 -4  -21 15 o 21.403  0.6986 4.6000  0.2987  4.8662  0.4337  4.3596  0.4121  21.992  0.9861 20.815  0.9899 1.176720       1.397208  
1 1 1 -4  -21 16 o 27.104  0.8456 7.4116  0.4583  7.6104  0.6577  7.2239  0.6389  27.457  1.1976 26.752  1.1942 0.7055626      1.691250  
1 1 1 -4  -21 17 o 3.0917  1.2867 0.0217  0.1316  0.0217  0.1316  ?       ?       3.0917  1.2867 ?       ?      ?              ?         
1 1 1 -4  -21 18 o 4.2725  0.8524 -0.1127 0.1096  -0.3955 0.1329  0.4902  0.1940  1.7306  0.8708 6.8143  1.4655 -5.083659      1.704710  
1 1 1 -4  -21 19 o 9.7568  1.0911 0.7096  0.1817  1.8903  0.3813  0.3629  0.2066  13.636  1.3981 5.8779  1.6755 7.757667       2.182250  
1 1 1 -4  -21 20 o 25.762  1.2282 6.6338  0.6220  5.7943  0.7950  7.9589  0.9988  23.748  1.6738 27.776  1.7980 -4.027647      2.456494  
1 1 1 -4  -21 21 o 14.612  1.0849 2.2143  0.3139  1.9726  0.4593  2.4260  0.4299  13.823  1.6614 15.401  1.3958 -1.577682      2.169883  
1 1 1 -4  -21 22 o 21.452  0.7629 4.6490  0.3259  4.3684  0.4372  5.0002  0.4890  20.736  1.0542 22.168  1.1029 -1.432499      1.525740  
1 1 1 -4  -21 23 o 14.428  0.7004 2.0931  0.2002  1.9675  0.2626  2.2674  0.3094  13.927  0.9426 14.929  1.0361 -1.001754      1.400733  
1 1 1 -4  -21 24 o 10.142  0.7602 0.9170  0.1438  0.6808  0.1705  1.5005  0.2680  8.1699  1.0433 12.114  1.1060 -3.944281      1.520405  
1 1 1 -4  -21 25 o 3.5042  1.0758 0.0018  0.1312  0.0159  0.1574  -0.0303 0.2377  3.2612  1.3846 3.7471  1.6469 -0.4859309     2.151598  
1 1 1 -4  -21 26 o 11.391  0.9667 1.3316  0.2202  1.3316  0.2202  ?       ?       11.391  0.9667 ?       ?      ?              ?         
1 1 1 -4  -21 27 o 5.5807  2.1263 0.0000  0.0000  ?       ?       0.2993  0.3297  ?       ?      5.5807  2.1263 ?              ?         
1 1 1 -4  -21 28 o 8.4192  1.1037 0.5992  0.1618  0.4158  0.1829  1.2578  0.3466  6.0980  1.5065 10.740  1.6135 -4.642354      2.207472  
1 1 1 -4  -21 29 o 17.391  0.8611 3.1590  0.2969  3.4756  0.4579  2.9294  0.3900  18.097  1.2652 16.685  1.1686 1.411886       1.722294  
1 1 1 -4  -21 30 o 4.0345  1.3666 -0.0934 0.1703  -0.0920 0.1781  -0.1079 0.5838  2.9309  1.3411 5.1382  2.3816 -2.207241      2.733281  
1 1 1 -4  -21 31 o 3.6807  1.1410 0.0189  0.1562  0.0849  0.1836  -0.1538 0.2970  3.7220  1.5319 3.6393  1.6915 0.8260441E-01  2.282044  
1 1 1 -4  -20 1  o 48.188  2.0417 23.573  1.9677  23.573  1.9677  ?       ?       48.188  2.0417 ?       ?      ?              ?         
1 1 1 -4  -20 2  o 15.733  0.5989 2.4843  0.1880  2.5294  0.2586  2.4337  0.2738  15.886  0.8138 15.580  0.8788 0.3060656      1.197732  
1 1 1 -4  -20 3  o 46.429  1.3994 21.811  1.2991  22.331  1.8631  21.319  1.8124  46.966  1.9835 45.892  1.9747 1.073952       2.798819  
1 1 1 -4  -20 4  f 22.163  0.7275 4.9133  0.3203  4.8082  0.4270  5.0485  0.4844  21.896  0.9751 22.430  1.0798 -0.5332565     1.454902  
1 1 1 -4  -20 5  o 15.164  0.5910 2.2139  0.1734  1.9765  0.2148  2.6572  0.2935  14.047  0.7647 16.281  0.9014 -2.234683      1.182024  
1 1 1 -4  -20 6  o 27.996  0.8604 7.8711  0.4815  7.8613  0.6696  7.8816  0.6929  27.980  1.1966 28.012  1.2367 -0.3209496E-01 1.720817  
1 1 1 -4  -20 7  o 15.334  0.7767 2.3555  0.2382  2.3555  0.2382  ?       ?       15.334  0.7767 ?       ?      ?              ?         
1 1 1 -4  -20 8  o 29.950  0.9168 8.9796  0.5471  8.6384  0.7374  9.3977  0.8162  29.324  1.2573 30.576  1.3346 -1.252766      1.833609  
1 1 1 -4  -20 10 o 7.8060  0.8108 0.6106  0.1266  0.6106  0.1266  ?       ?       7.8060  0.8108 ?       ?      ?              ?         
1 1 1 -4  -20 11 f 24.030  0.7608 5.8000  0.3653  5.9002  0.5088  5.6933  0.5249  24.246  1.0491 23.813  1.1022 0.4334641      1.521698  
1 1 1 -4  -20 12 o 25.303  0.7845 6.4309  0.3969  6.4437  0.5543  6.4175  0.5685  25.330  1.0941 25.276  1.1245 0.5454063E-01  1.568955  
1 1 1 -4  -20 13 o 7.5105  0.9378 0.5660  0.1409  0.5660  0.1409  ?       ?       7.5105  0.9378 ?       ?      ?              ?         
1 1 1 -4  -20 14 o 19.538  0.6540 3.8285  0.2551  3.7815  0.3502  3.8816  0.3725  19.412  0.9019 19.664  0.9473 -0.2516689     1.307940  
1 1 1 -4  -20 15 o 43.574  1.3181 19.237  1.1461  20.238  1.6921  18.388  1.5578  44.606  1.8967 42.543  1.8308 2.062897       2.636188  
1 1 1 -4  -20 16 o 14.002  0.5864 1.9122  0.1604  1.7282  0.2026  2.2221  0.2628  13.127  0.7716 14.878  0.8832 -1.751168      1.172764  
1 1 1 -4  -20 17 o 8.3888  0.9939 0.7235  0.1314  0.7221  0.1476  0.7286  0.2881  8.4783  0.8708 8.2993  1.7868 0.1789894      1.987713  
1 1 1 -4  -20 18 o 8.1029  0.8740 0.7528  0.1242  0.9995  0.1628  0.4098  0.1920  9.9756  0.8159 6.2302  1.5460 3.745321       1.748068  
1 1 1 -4  -20 19 f 16.259  0.8650 2.6581  0.2813  2.6581  0.2813  ?       ?       16.259  0.8650 ?       ?      ?              ?         
1 1 1 -4  -20 20 o 12.959  0.6454 1.7076  0.1652  1.8305  0.2222  1.5558  0.2470  13.493  0.8235 12.425  0.9940 1.068584       1.290788  
1 1 1 -4  -20 21 o 12.974  0.6366 1.6867  0.1631  1.6381  0.2131  1.7555  0.2535  12.757  0.8351 13.192  0.9610 -0.4350328     1.273161  
1 1 1 -4  -20 22 o 8.1861  0.8019 0.6228  0.1233  0.5269  0.1469  0.8515  0.2269  7.2192  1.0177 9.1530  1.2396 -1.933859      1.603809  
1 1 1 -4  -20 23 o 17.361  1.0202 0.0000  0.0000  ?       ?       3.0565  0.3542  ?       ?      17.361  1.0202 ?              ?         
1 1 1 -4  -20 24 o 7.0690  1.8114 0.4567  0.3260  0.6906  0.5265  0.3113  0.4152  7.9805  2.7355 6.1575  2.3754 1.822958       3.622885  
1 1 1 -4  -20 25 o 14.198  1.0395 2.1617  0.2466  2.2255  0.2831  1.9613  0.5020  14.798  0.9567 13.598  1.8457 1.199476       2.078955  
1 1 1 -4  -20 26 o 10.263  0.8534 1.1381  0.1664  1.2973  0.2154  0.9026  0.2620  11.259  0.9565 9.2663  1.4136 1.992462       1.706782  
1 1 1 -4  -20 27 o 10.193  0.9877 1.0669  0.2013  1.0669  0.2013  ?       ?       10.193  0.9877 ?       ?      ?              ?         
1 1 1 -4  -20 28 o 7.2258  1.8036 0.0000  0.0000  ?       ?       0.5983  0.2601  ?       ?      7.2258  1.8036 ?              ?         
1 1 1 -4  -20 29 o 9.7526  0.9550 1.0157  0.1762  1.0227  0.2177  1.0025  0.3000  9.9016  1.0994 9.6037  1.5618 0.2978945      1.909961  
1 1 1 -4  -20 30 o 16.107  1.1039 2.7170  0.3556  2.7170  0.3556  ?       ?       16.107  1.1039 ?       ?      ?              ?         
1 1 1 -4  -20 31 o 9.9640  1.0994 1.0468  0.1864  0.9851  0.2149  1.2344  0.3745  9.6748  1.1108 10.253  1.8977 -0.5784950     2.198855  
1 1 1 -4  -20 32 o 4.1460  1.5442 0.1673  0.1713  0.1673  0.1713  ?       ?       4.1460  1.5442 ?       ?      ?              ?         
1 1 1 -4  -19 1  o 22.157  1.1851 4.9363  0.5074  4.9109  0.6393  4.9795  0.8342  22.101  1.4463 22.213  1.8777 -0.1126862     2.370185  
1 1 1 -4  -19 2  o 46.936  2.0252 22.101  1.8801  24.857  2.9359  20.186  2.4478  49.341  2.9751 44.531  2.7484 4.810062       4.050301  
1 1 1 -4  -19 3  o 34.476  1.5304 9.7314  0.8897  8.1001  0.9883  16.700  2.0428  28.367  1.7420 40.585  2.5166 -12.21886      3.060754  
1 1 1 -4  -19 4  o 50.227  2.1621 24.056  2.0569  20.936  2.4760  31.005  3.6951  45.409  2.7264 55.045  3.3564 -9.636372      4.324199  
1 1 1 -4  -19 5  f 20.426  1.2315 3.6346  0.4629  6.7665  0.8334  2.2372  0.5567  25.946  1.6061 14.906  1.8674 11.04029       2.463008  
1 1 1 -4  -19 6  o 7.9236  1.1286 0.8741  0.2381  1.4070  0.2726  -0.8407 0.4890  11.846  1.1506 4.0007  1.9419 7.845783       2.257214  
1 1 1 -4  -19 7  o 26.887  1.2715 6.7088  0.6549  9.4959  1.1440  5.3506  0.7986  30.711  1.8626 23.063  1.7314 7.647293       2.543007  
1 1 1 -4  -19 8  o 26.781  1.2413 6.9430  0.6517  8.7617  1.0553  5.8218  0.8286  29.506  1.7883 24.057  1.7221 5.448746       2.482654  
1 1 1 -4  -19 9  o 39.856  1.7082 15.654  1.3315  14.191  1.6846  18.088  2.1735  37.473  2.2477 42.238  2.5729 -4.764519      3.416419  
1 1 1 -4  -19 10 o 7.7255  1.2710 0.5141  0.1677  0.4161  0.1890  0.8770  0.3637  6.3079  1.5151 9.1431  2.0411 -2.835217      2.542002  
1 1 1 -4  -19 11 o 13.121  0.9630 1.8090  0.2378  2.0186  0.3011  1.4619  0.3875  14.188  1.0611 12.053  1.6075 2.135215       1.926097  
1 1 1 -4  -19 12 o 15.733  0.8753 2.2409  0.2500  1.9484  0.2900  3.0884  0.4936  13.938  1.0401 17.528  1.4080 -3.589164      1.750566  
1 1 1 -4  -19 13 o 26.036  0.9805 6.7569  0.4797  6.9884  0.8431  6.6461  0.5833  26.339  1.6005 25.733  1.1333 0.6063366      1.961100  
1 1 1 -4  -19 14 o 29.429  1.0970 8.6904  0.6102  8.8343  1.0553  8.6181  0.7480  29.576  1.7840 29.282  1.2772 0.2936192      2.194068  
1 1 1 -4  -19 15 o 13.162  0.7684 1.7361  0.2023  1.7361  0.2023  ?       ?       13.162  0.7684 ?       ?      ?              ?         
1 1 1 -4  -19 16 o 25.418  0.8022 6.4604  0.4064  6.1030  0.5476  6.8987  0.6064  24.642  1.1112 26.194  1.1575 -1.551727      1.604493  
1 1 1 -4  -19 17 o 8.2880  0.9012 0.6960  0.1241  0.6892  0.1423  0.7176  0.2533  8.2876  0.8585 8.2884  1.5848 -0.8544922E-03 1.802417  
1 1 1 -4  -19 18 o 23.315  0.7547 5.4541  0.3515  5.7203  0.5133  5.2193  0.4822  23.848  1.0763 22.781  1.0583 1.066088       1.509419  
1 1 1 -4  -19 19 o 24.999  0.8023 6.3006  0.4011  6.2711  0.5643  6.3308  0.5703  24.941  1.1313 25.058  1.1379 -0.1173058     1.604614  
1 1 1 -4  -19 20 o 17.537  0.6528 3.0193  0.2244  2.7468  0.2855  3.4600  0.3631  16.532  0.8635 18.542  0.9792 -2.009445      1.305571  
1 1 1 -4  -19 21 o 10.047  0.8606 1.0155  0.1729  1.0155  0.1729  ?       ?       10.047  0.8606 ?       ?      ?              ?         
1 1 1 -4  -19 22 o 20.088  0.7121 4.0690  0.2859  4.1575  0.4124  3.9871  0.3968  20.297  1.0159 19.880  0.9980 0.4170551      1.424111  
1 1 1 -4  -19 23 o 16.162  0.6675 2.6392  0.2152  2.8600  0.3053  2.4212  0.3035  16.841  0.9065 15.484  0.9799 1.356595       1.334918  
1 1 1 -4  -19 24 o 11.745  0.6600 1.2474  0.1446  1.0117  0.1709  1.8417  0.2714  10.010  0.8538 13.481  1.0066 -3.470748      1.319906  
1 1 1 -4  -19 25 o 17.129  1.0162 0.0000  0.0000  ?       ?       2.9830  0.3481  ?       ?      17.129  1.0162 ?              ?         
1 1 1 -4  -19 26 o 4.4983  1.0252 -0.0260 0.1216  -0.2114 0.1413  0.5028  0.2387  2.2191  1.0697 6.7775  1.7493 -4.558421      2.050493  
1 1 1 -4  -19 27 o 12.510  1.6292 1.8032  0.3931  1.7782  0.6036  1.8217  0.5180  12.184  2.5585 12.836  2.0176 -0.6513977     3.258312  
1 1 1 -4  -19 28 o 5.0427  1.1781 0.2951  0.1562  0.4135  0.1642  -0.8229 0.5049  6.1659  1.3680 3.9195  1.9183 2.246429       2.356129  
1 1 1 -4  -19 29 o 11.439  0.9566 1.3485  0.2188  1.3485  0.2188  ?       ?       11.439  0.9566 ?       ?      ?              ?         
1 1 1 -4  -19 30 o 6.9728  2.7377 0.0000  0.0000  ?       ?       0.5644  0.5566  ?       ?      6.9728  2.7377 ?              ?         
1 1 1 -4  -19 31 o 4.6141  1.8596 0.0000  0.0000  ?       ?       0.1639  0.2642  ?       ?      4.6141  1.8596 ?              ?         
1 1 1 -4  -19 33 o 5.4436  1.2781 0.3525  0.1561  0.3722  0.1827  0.2993  0.3001  5.6379  1.5656 5.2494  2.0207 0.3884897      2.556247  
1 1 1 -4  -18 1  o 28.167  0.8971 7.5825  0.4857  6.7097  0.5959  9.3094  0.8382  25.873  1.1516 30.461  1.3759 -4.587990      1.794269  
1 1 1 -4  -18 2  o 57.061  1.6975 32.824  1.9358  33.718  2.8024  32.009  2.6772  57.797  2.4244 56.324  2.3766 1.472984       3.394938  
1 1 1 -4  -18 3  o 47.733  1.4228 22.833  1.3539  21.924  1.8289  23.935  2.0139  46.694  1.9584 48.773  2.0645 -2.079304      2.845658  
1 1 1 -4  -18 4  o 57.913  1.7212 33.747  1.9907  32.788  2.7278  34.841  2.9117  57.042  2.3911 58.784  2.4766 -1.742237      3.442472  
1 1 1 -4  -18 5  o 55.560  1.6600 31.067  1.8438  31.871  2.6538  30.316  2.5637  56.253  2.3588 54.867  2.3363 1.386341       3.319945  
1 1 1 -4  -18 6  o 19.282  0.8881 3.7218  0.3425  3.7218  0.3425  ?       ?       19.282  0.8881 ?       ?      ?              ?         
1 1 1 -4  -18 7  o 54.430  1.6146 29.821  1.7576  30.127  2.5049  29.524  2.4667  54.704  2.2895 54.156  2.2774 0.5479431      3.229285  
1 1 1 -4  -18 8  f 13.354  0.7680 0.0000  0.0000  ?       ?       1.7846  0.2051  ?       ?      13.354  0.7680 ?              ?         
1 1 1 -4  -18 9  o 39.543  1.1842 15.587  0.9320  16.813  1.4048  14.623  1.2456  40.918  1.7167 38.168  1.6318 2.749260       2.368465  
1 1 1 -4  -18 10 o 11.154  0.5361 1.2177  0.1177  1.0992  0.1511  1.4004  0.1877  10.480  0.7211 11.828  0.7934 -1.348007      1.072130  
1 1 1 -4  -18 11 o 19.339  0.8872 3.7449  0.3431  3.7449  0.3431  ?       ?       19.339  0.8872 ?       ?      ?              ?         
1 1 1 -4  -18 12 o 25.102  0.7781 6.2948  0.3897  6.6034  0.5756  6.0337  0.5296  25.668  1.1213 24.537  1.0791 1.130194       1.556185  
1 1 1 -4  -18 13 o 32.885  0.9929 10.819  0.6515  11.406  0.9628  10.323  0.8848  33.703  1.4284 32.067  1.3796 1.636360       1.985860  
1 1 1 -4  -18 14 o 28.442  1.0498 8.2225  0.5765  7.7693  0.9335  8.5020  0.7330  27.781  1.6800 29.103  1.2593 -1.322884      2.099621  
1 1 1 -4  -18 15 o 37.296  1.1175 14.004  0.8335  14.087  1.1829  13.923  1.1747  37.405  1.5812 37.186  1.5794 0.2188530      2.234911  
1 1 1 -4  -18 16 o 8.3357  0.9738 0.8619  0.1328  1.0670  0.1607  0.4186  0.2361  10.320  0.7783 6.3513  1.7852 3.968920       1.947505  
1 1 1 -4  -18 17 o 24.182  1.0610 5.8947  0.5126  5.8855  0.7084  5.9049  0.7426  24.167  1.4657 24.198  1.5344 -0.3084183E-01 2.121928  
1 1 1 -4  -18 18 o 15.258  0.7778 2.3491  0.2349  2.4091  0.3131  2.2719  0.3554  15.487  1.0109 15.028  1.1824 0.4593191      1.555613  
1 1 1 -4  -18 19 o 4.3748  1.2966 0.1955  0.1214  0.1955  0.1214  ?       ?       4.3748  1.2966 ?       ?      ?              ?         
1 1 1 -4  -18 20 o 12.107  0.6222 1.4329  0.1469  1.3078  0.1849  1.6470  0.2418  11.414  0.8101 12.800  0.9446 -1.386047      1.244364  
1 1 1 -4  -18 21 o 17.708  0.6634 3.1565  0.2345  3.2017  0.3237  3.1065  0.3403  17.845  0.9071 17.571  0.9683 0.2741394      1.326804  
1 1 1 -4  -18 22 o 20.931  0.7347 4.3227  0.3037  3.8359  0.3932  5.0424  0.4781  19.507  1.0078 22.354  1.0694 -2.847097      1.469482  
1 1 1 -4  -18 23 o 8.5278  0.8290 0.7316  0.1414  0.7316  0.1414  ?       ?       8.5278  0.8290 ?       ?      ?              ?         
1 1 1 -4  -18 24 o 15.167  0.9687 0.0000  0.0000  ?       ?       2.3227  0.2939  ?       ?      15.167  0.9687 ?              ?         
1 1 1 -4  -18 25 o 13.855  0.8640 1.9389  0.2394  1.9389  0.2394  ?       ?       13.855  0.8640 ?       ?      ?              ?         
1 1 1 -4  -18 26 o 15.165  0.6893 2.3205  0.2082  2.6485  0.3070  2.0413  0.2832  16.157  0.9500 14.173  0.9991 1.983311       1.378638  
1 1 1 -4  -18 27 o 8.8745  0.9869 0.8029  0.1752  0.8029  0.1752  ?       ?       8.8745  0.9869 ?       ?      ?              ?         
1 1 1 -4  -18 28 o 7.8267  1.0745 0.6321  0.1682  0.6321  0.1682  ?       ?       7.8267  1.0745 ?       ?      ?              ?         
1 1 1 -4  -18 29 f 4.7684  1.6044 -0.3165 0.2379  0.2282  0.7134  -0.3847 0.2523  6.6440  2.8867 2.8928  1.4013 3.751254       3.208806  
1 1 1 -4  -18 30 o 6.4388  1.7582 -0.1399 0.4669  -2.1186 0.7584  1.0682  0.5926  3.9289  1.9862 8.9488  2.9018 -5.019837      3.516437  
1 1 1 -4  -18 31 o 10.551  0.8738 1.1706  0.1752  1.1544  0.2162  1.2017  0.2990  10.535  1.0262 10.567  1.4146 -0.3197098E-01 1.747609  
1 1 1 -4  -18 32 o 3.8342  1.4785 0.1250  0.1608  0.1250  0.1608  ?       ?       3.8342  1.4785 ?       ?      ?              ?         
1 1 1 -4  -18 33 o 8.1049  1.0676 0.7734  0.1579  0.8353  0.1955  0.6572  0.2679  8.8581  1.1038 7.3517  1.8277 1.506354       2.135111  
1 1 1 -4  -17 1  o 70.711  2.9916 50.708  4.2135  53.708  6.3099  48.294  5.6604  72.551  4.3486 68.871  4.1094 3.680000       5.983111  
1 1 1 -4  -17 2  o 54.548  2.2925 29.988  2.4954  31.287  3.6814  28.883  3.3941  55.627  3.3090 53.470  3.1739 2.156471       4.585076  
1 1 1 -4  -17 3  o 47.063  1.9737 22.268  1.8545  23.106  2.7221  21.541  2.5333  47.882  2.8425 46.245  2.7390 1.637280       3.947424  
1 1 1 -4  -17 4  o 81.014  3.4371 67.084  5.5691  67.149  7.8799  67.020  7.8718  81.052  4.8610 80.975  4.8607 0.7783508E-01  6.874229  
1 1 1 -4  -17 5  o 24.242  1.0407 5.6954  0.4928  5.0537  0.6209  6.7875  0.8100  22.461  1.3822 26.024  1.5563 -3.563141      2.081460  
1 1 1 -4  -17 6  o 48.067  2.0138 23.272  1.9357  23.477  2.7640  23.074  2.7116  48.273  2.8629 47.861  2.8328 0.4128036      4.027538  
1 1 1 -4  -17 7  o 23.612  1.0149 5.5728  0.4786  5.3458  0.6559  5.8314  0.7000  23.099  1.4198 24.125  1.4507 -1.025545      2.029851  
1 1 1 -4  -17 8  f 86.182  3.6681 75.925  6.3064  79.420  9.3264  72.982  8.5600  87.955  5.3018 84.408  5.0706 3.546951       7.336223  
1 1 1 -4  -17 9  o 10.980  0.6971 1.2053  0.1516  0.9940  0.2090  1.4401  0.2203  9.9644  1.0489 11.995  0.9184 -2.031129      1.394170  
1 1 1 -4  -17 10 o 28.312  1.2046 8.0033  0.6798  7.6193  0.9173  8.4712  1.0125  27.564  1.6640 29.060  1.7421 -1.496222      2.409125  
1 1 1 -4  -17 11 o 16.250  0.5905 2.6329  0.1915  2.8718  0.2800  2.4229  0.2625  16.940  0.8265 15.560  0.8437 1.380552       1.181040  
1 1 1 -4  -17 12 o 62.404  1.8505 39.133  2.3034  41.058  3.4113  37.520  3.1227  63.798  2.6735 61.010  2.5592 2.788609       3.700938  
1 1 1 -4  -17 13 o 25.900  0.7972 6.7152  0.4126  6.6028  0.5699  6.8390  0.5980  25.673  1.1099 26.127  1.1445 -0.4538097     1.594304  
1 1 1 -4  -17 14 f 54.653  2.2997 0.0000  0.0000  ?       ?       30.142  2.5137  ?       ?      54.653  2.2997 ?              ?         
1 1 1 -4  -17 15 o 59.808  1.7823 36.207  2.1316  35.889  2.9871  36.537  3.0429  59.544  2.5083 60.072  2.5327 -0.5281029     3.564550  
1 1 1 -4  -17 16 o 34.949  1.0508 12.266  0.7338  12.002  1.0125  12.557  1.0651  34.557  1.4650 35.341  1.5068 -0.7846832     2.101577  
1 1 1 -4  -17 17 o 29.212  1.0823 8.7325  0.6136  9.2627  0.7928  7.9404  0.9689  30.362  1.3056 28.062  1.7265 2.300596       2.164538  
1 1 1 -4  -17 18 o 31.527  0.9632 9.9995  0.6073  9.9627  0.8584  10.036  0.8594  31.469  1.3639 31.585  1.3604 -0.1168175     1.926378  
1 1 1 -4  -17 19 o 12.079  0.6088 1.4690  0.1447  1.4960  0.1893  1.4311  0.2243  12.217  0.7750 11.942  0.9391 0.2747087      1.217579  
1 1 1 -4  -17 20 o 8.9621  0.6842 0.7329  0.1146  0.6154  0.1357  1.0242  0.2137  7.8310  0.8667 10.093  1.0588 -2.262275      1.368327  
1 1 1 -4  -17 21 o 5.8748  1.0708 0.3473  0.1113  0.3385  0.1263  0.3776  0.2354  5.6971  1.1484 6.0524  1.8078 -0.3553038     2.141699  
1 1 1 -4  -17 22 o 14.647  0.7616 2.1677  0.2196  2.1969  0.2872  2.1267  0.3405  14.776  0.9719 14.517  1.1729 0.2584734      1.523239  
1 1 1 -4  -17 23 o 27.502  1.2426 0.0000  0.0000  ?       ?       7.6562  0.6835  ?       ?      27.502  1.2426 ?              ?         
1 1 1 -4  -17 24 o 16.450  0.9628 0.0000  0.0000  ?       ?       2.7285  0.3168  ?       ?      16.450  0.9628 ?              ?         
1 1 1 -4  -17 25 o 11.496  1.0491 0.0000  0.0000  ?       ?       1.3371  0.2412  ?       ?      11.496  1.0491 ?              ?         
1 1 1 -4  -17 26 o 3.4796  1.3117 0.0925  0.1244  0.0925  0.1244  ?       ?       3.4796  1.3117 ?       ?      ?              ?         
1 1 1 -4  -17 27 o 13.527  1.0167 0.0000  0.0000  ?       ?       1.8604  0.2751  ?       ?      13.527  1.0167 ?              ?         
1 1 1 -4  -17 29 o 6.6606  1.0506 0.4792  0.1313  0.4584  0.1619  0.5189  0.2242  6.5144  1.2886 6.8069  1.6597 -0.2925477     2.101202  
1 1 1 -4  -17 30 o 8.5792  0.9712 0.7701  0.1508  0.7357  0.1812  0.8475  0.2719  8.4221  1.0760 8.7364  1.6171 -0.3143311     1.942353  
1 1 1 -4  -17 31 f 2.6785  1.2538 -0.1434 0.1672  -0.1434 0.1672  ?       ?       2.6785  1.2538 ?       ?      ?              ?         
1 1 1 -4  -17 32 f 5.5929  1.8455 -0.1936 0.5105  -0.4503 0.7984  -0.0159 0.6641  5.4722  2.6146 5.7136  2.6053 -0.2413483     3.691045  
1 1 1 -4  -17 33 o 5.4258  1.6410 -0.1394 0.1650  -0.2163 0.1703  1.0399  0.6671  2.4847  1.1920 8.3669  3.0578 -5.882170      3.281927  
1 1 1 -4  -17 34 o 5.8344  1.1279 0.2346  0.1415  0.0381  0.1632  0.8303  0.2842  3.3327  1.4121 8.3361  1.7592 -5.003351      2.255880  
1 1 1 -4  -16 1  o 101.682 3.0275 104.736 6.1531  102.669 8.5269  106.982 8.8879  100.650 4.2359 102.713 4.3265 -2.063141      6.054917  
1 1 1 -4  -16 2  o 40.005  1.1956 16.020  0.9558  15.687  1.3212  16.385  1.3846  39.570  1.6694 40.439  1.7119 -0.8690643     2.391133  
1 1 1 -4  -16 3  o 53.024  1.5726 28.202  1.6678  28.337  2.3591  28.068  2.3580  53.151  2.2192 52.898  2.2289 0.2533684      3.145288  
1 1 1 -4  -16 4  o 28.527  1.2194 8.1450  0.6957  8.1450  0.6957  ?       ?       28.527  1.2194 ?       ?      ?              ?         
1 1 1 -4  -16 5  o 43.205  1.8143 18.703  1.5678  18.703  1.5678  ?       ?       43.205  1.8143 ?       ?      ?              ?         
1 1 1 -4  -16 6  o 101.296 3.0048 103.689 6.0872  104.359 8.6604  103.036 8.5578  101.616 4.2613 100.976 4.2375 0.6402588      6.009632  
1 1 1 -4  -16 7  o 86.743  2.5670 75.706  4.4475  78.209  6.4917  73.491  6.1056  88.081  3.6851 85.404  3.5745 2.677689       5.133910  
1 1 1 -4  -16 8  o 86.121  2.5485 74.637  4.3838  77.061  6.3999  72.494  6.0170  87.425  3.6602 84.816  3.5471 2.609108       5.096966  
1 1 1 -4  -16 9  o 59.202  1.7496 35.190  2.0716  35.228  2.9334  35.153  2.9259  59.233  2.4762 59.171  2.4724 0.6193924E-01  3.499194  
1 1 1 -4  -16 10 o 46.475  1.3832 21.661  1.2857  21.819  1.8183  21.502  1.8181  46.646  1.9491 46.305  1.9631 0.3409309      2.766390  
1 1 1 -4  -16 11 o 46.808  1.3875 21.980  1.2989  21.934  1.8313  22.026  1.8425  46.759  1.9582 46.856  1.9662 -0.9735870E-01 2.774966  
1 1 1 -4  -16 12 o 44.814  1.3294 20.112  1.1898  20.817  1.7393  19.491  1.6312  45.549  1.9093 44.078  1.8503 1.470188       2.658765  
1 1 1 -4  -16 13 o 43.771  1.2991 19.225  1.1372  19.147  1.5991  19.305  1.6176  43.682  1.8304 43.861  1.8440 -0.1790161     2.598269  
1 1 1 -4  -16 14 o 49.095  2.9259 0.0000  0.0000  ?       ?       24.341  2.8730  ?       ?      49.095  2.9259 ?              ?         
1 1 1 -4  -16 15 o 59.091  2.5027 35.451  2.9518  34.192  4.0242  36.918  4.3429  57.977  3.4705 60.204  3.6068 -2.226898      5.005379  
1 1 1 -4  -16 16 o 52.459  2.2317 27.998  2.3412  27.713  3.2780  28.294  3.3449  52.192  3.1403 52.727  3.1719 -0.5350380     4.463488  
1 1 1 -4  -16 17 o 57.485  2.1171 33.633  2.2895  33.572  2.7993  33.756  3.9791  57.587  2.4305 57.382  3.4671 0.2043724      4.234205  
1 1 1 -4  -16 18 o 39.050  1.1748 15.355  0.9173  15.594  1.3152  15.128  1.2800  39.345  1.6713 38.756  1.6514 0.5890656      2.349542  
1 1 1 -4  -16 19 o 9.8021  0.6515 0.9668  0.1201  0.9736  0.1470  0.9531  0.2083  9.8585  0.7454 9.7457  1.0688 0.1127996      1.303066  
1 1 1 -4  -16 20 o 19.758  0.6973 3.9089  0.2752  4.1311  0.4012  3.7114  0.3783  20.287  0.9889 19.229  0.9835 1.057848       1.394696  
1 1 1 -4  -16 21 o 40.241  1.2249 16.363  0.9830  17.212  1.4582  15.656  1.3309  41.181  1.7704 39.301  1.6932 1.880447       2.449773  
1 1 1 -4  -16 22 o 17.034  0.6624 2.9071  0.2252  3.0533  0.3317  2.7820  0.3068  17.429  0.9515 16.640  0.9219 0.7897644      1.324870  
1 1 1 -4  -16 23 o 3.0076  0.8967 0.0085  0.0930  0.0727  0.1074  -0.1836 0.1858  3.1985  1.2151 2.8166  1.3190 0.3819203      1.793405  
1 1 1 -4  -16 24 o 6.3290  0.7789 0.4969  0.1273  0.9835  0.1628  -0.2698 0.2044  9.8902  0.8231 2.7678  1.3225 7.122334       1.557735  
1 1 1 -4  -16 25 o 18.232  1.1390 3.3651  0.4153  3.3651  0.4153  ?       ?       18.232  1.1390 ?       ?      ?              ?         
1 1 1 -4  -16 26 o 12.288  0.6380 1.5221  0.1539  1.5127  0.1992  1.5360  0.2424  12.252  0.8130 12.324  0.9835 -0.7217884E-01 1.275995  
1 1 1 -4  -16 27 o 5.3589  0.9922 0.2349  0.1029  0.1363  0.1197  0.5136  0.2012  3.7976  1.3040 6.9202  1.4959 -3.122638      1.984496  
1 1 1 -4  -16 28 f 16.977  0.9831 2.9300  0.3338  2.9300  0.3338  ?       ?       16.977  0.9831 ?       ?      ?              ?         
1 1 1 -4  -16 29 o 8.9222  0.9485 0.8146  0.1693  0.8146  0.1693  ?       ?       8.9222  0.9485 ?       ?      ?              ?         
1 1 1 -4  -16 30 o 6.7956  1.0232 0.4714  0.1251  0.4231  0.1480  0.5922  0.2342  6.2844  1.2207 7.3069  1.6424 -1.022489      2.046348  
1 1 1 -4  -16 31 o 11.737  0.7482 1.4240  0.1693  1.4098  0.2127  1.4486  0.2797  11.713  0.9081 11.760  1.1893 -0.4750156E-01 1.496312  
1 1 1 -4  -16 32 o 6.6004  1.3253 0.4783  0.1688  0.4783  0.1688  ?       ?       6.6004  1.3253 ?       ?      ?              ?         
1 1 1 -4  -16 34 o 14.428  2.2038 3.2343  0.6169  2.8665  0.9811  3.4748  0.7934  12.573  3.6731 16.283  2.4362 -3.710540      4.407608  
1 1 1 -4  -15 1  o 58.427  1.7324 34.208  2.0215  33.336  2.7740  35.195  2.9521  57.638  2.4064 59.216  2.4927 -1.577862      3.464703  
1 1 1 -4  -15 2  o 31.220  0.9478 9.7496  0.5915  10.029  0.8516  9.4887  0.8223  31.652  1.3453 30.787  1.3355 0.8648357      1.895577  
1 1 1 -4  -15 3  f 127.234 3.7953 164.595 9.6578  164.135 13.626  165.059 13.691  127.058 5.3620 127.411 5.3728 -0.3532181     7.590640  
1 1 1 -4  -15 4  o 26.501  0.8183 7.0265  0.4337  7.1260  0.6205  6.9315  0.6064  26.684  1.1626 26.318  1.1520 0.3664665      1.636678  
1 1 1 -4  -15 5  o 49.964  1.4772 25.013  1.4756  25.446  2.1213  24.608  2.0540  50.381  2.1052 49.546  2.0728 0.8341904      2.954383  
1 1 1 -4  -15 6  o 46.989  1.3888 22.123  1.3050  22.408  1.8662  21.850  1.8255  47.285  1.9733 46.693  1.9548 0.5921249      2.777644  
1 1 1 -4  -15 7  o 55.985  1.6545 31.440  1.8524  31.578  2.6315  31.305  2.6081  56.106  2.3451 55.863  2.3344 0.2429962      3.308935  
1 1 1 -4  -15 8  o 58.351  1.7240 34.155  2.0115  34.711  2.8826  33.628  2.8082  58.813  2.4507 57.889  2.4255 0.9234390      3.448026  
1 1 1 -4  -15 9  o 79.762  2.3585 64.042  3.7623  64.262  5.3353  63.825  5.3064  79.897  3.3388 79.626  3.3320 0.2709579      4.717024  
1 1 1 -4  -15 10 o 41.821  1.2406 17.473  1.0355  18.265  1.5241  16.794  1.4114  42.697  1.7848 40.945  1.7235 1.752262       2.481108  
1 1 1 -4  -15 11 f 50.960  1.5079 26.037  1.5369  25.913  2.1666  26.164  2.1804  50.837  2.1310 51.083  2.1341 -0.2458954     3.015877  
1 1 1 -4  -15 12 o 72.857  2.1535 53.391  3.1378  53.214  4.4200  53.571  4.4554  72.737  3.0383 72.978  3.0526 -0.2419510     4.306924  
1 1 1 -4  -15 13 o 48.912  1.4485 23.963  1.4153  24.752  2.0632  23.262  1.9453  49.670  2.0769 48.155  2.0198 1.514179       2.897043  
1 1 1 -4  -15 14 f 80.089  2.9655 63.345  4.3061  69.537  8.1727  60.966  5.0664  82.473  4.9548 77.706  3.2600 4.767105       5.931049  
1 1 1 -4  -15 15 o 19.329  0.6538 3.5918  0.2467  4.4436  0.4067  3.0957  0.3103  21.070  0.9651 17.588  0.8823 3.482172       1.307553  
1 1 1 -4  -15 16 o 58.566  1.7408 34.434  2.0334  36.116  3.0139  33.028  2.7549  59.864  2.5172 57.267  2.4053 2.597057       3.481655  
1 1 1 -4  -15 17 o 21.929  0.7171 4.7551  0.3114  4.4065  0.4072  5.2456  0.4831  20.975  0.9708 22.882  1.0557 -1.906986      1.434153  
1 1 1 -4  -15 18 o 4.7534  2.0738 -0.0733 0.3712  -0.0733 0.3712  ?       ?       4.7534  2.0738 ?       ?      ?              ?         
1 1 1 -4  -15 19 o 76.265  3.3554 61.376  5.1086  63.720  7.5007  59.347  6.9771  77.540  4.8367 74.991  4.6520 2.549194       6.710749  
1 1 1 -4  -15 20 o 10.666  1.4898 1.1798  0.3045  1.2949  0.4645  1.0932  0.4032  11.117  2.1666 10.215  2.0455 0.9018593      2.979625  
1 1 1 -4  -15 21 o 37.485  1.1432 14.186  0.8567  14.415  1.2322  13.972  1.1920  37.774  1.6310 37.196  1.6023 0.5786781      2.286385  
1 1 1 -4  -15 22 o 11.612  0.6151 1.3343  0.1405  1.2547  0.1808  1.4557  0.2233  11.184  0.8083 12.040  0.9274 -0.8565207     1.230237  
1 1 1 -4  -15 23 o 23.305  0.7944 5.3863  0.3672  4.7977  0.4830  6.1922  0.5651  21.823  1.1067 24.787  1.1400 -2.963898      1.588808  
1 1 1 -4  -15 25 o 18.701  0.7249 3.5271  0.2708  3.3204  0.3809  3.7385  0.3851  18.143  1.0497 19.259  0.9999 -1.115992      1.449710  
1 1 1 -4  -15 26 o 17.546  1.2217 0.0000  0.0000  ?       ?       3.1239  0.4287  ?       ?      17.546  1.2217 ?              ?         
1 1 1 -4  -15 27 o 17.127  0.8163 2.9892  0.2792  3.1424  0.3917  2.8310  0.3980  17.584  1.1138 16.670  1.1937 0.9139156      1.632626  
1 1 1 -4  -15 28 o 16.910  0.7562 2.8118  0.2480  3.3231  0.4160  2.5298  0.3089  18.036  1.1532 15.784  0.9785 2.252849       1.512391  
1 1 1 -4  -15 30 o 7.0547  0.9354 0.5405  0.1208  0.5573  0.1479  0.5069  0.2095  7.3562  1.0052 6.7533  1.5778 0.6028953      1.870762  
1 1 1 -4  -15 31 o 9.5629  0.9228 1.0482  0.1555  1.4428  0.2122  0.5912  0.2284  11.860  0.8948 7.2663  1.6142 4.593195       1.845648  
1 1 1 -4  -15 32 o 6.5002  1.8475 0.0000  0.0000  ?       ?       0.4905  0.2515  ?       ?      6.5002  1.8475 ?              ?         
1 1 1 -4  -15 33 o 7.8448  1.0406 0.7078  0.1498  0.7702  0.1861  0.5932  0.2522  8.5691  1.0860 7.1205  1.7753 1.448604       2.081114  
1 1 1 -4  -15 34 o 4.1488  1.7225 0.0000  0.0000  ?       ?       0.1056  0.2350  ?       ?      4.1488  1.7225 ?              ?         
1 1 1 -4  -14 1  o 69.718  2.0616 48.757  2.8715  47.544  3.9514  50.115  4.1801  68.804  2.8715 70.631  2.9591 -1.827164      4.123290  
1 1 1 -4  -14 2  o 14.724  0.7497 2.1686  0.2208  2.1686  0.2208  ?       ?       14.724  0.7497 ?       ?      ?              ?         
1 1 1 -4  -14 3  o 115.104 3.4160 133.986 7.8631  132.944 11.029  135.064 11.213  114.654 4.8099 115.553 4.8519 -0.8995056     6.831933  
1 1 1 -4  -14 4  o 137.148 4.0901 190.997 11.213  187.511 15.569  194.756 16.165  135.869 5.7293 138.428 5.8386 -2.558762      8.180122  
1 1 1 -4  -14 5  o 102.683 3.0409 106.355 6.2445  107.209 8.8973  105.526 8.7664  103.086 4.3155 102.279 4.2855 0.8064194      6.081862  
1 1 1 -4  -14 6  o 76.547  2.2665 58.880  3.4696  58.697  4.8741  59.068  4.9400  76.428  3.1887 76.665  3.2218 -0.2371216     4.532982  
1 1 1 -4  -14 7  o 22.543  0.6986 5.0844  0.3149  5.1002  0.4435  5.0682  0.4473  22.578  0.9822 22.507  0.9936 0.7106209E-01  1.397142  
1 1 1 -4  -14 8  o 113.422 3.3717 130.094 7.6474  128.810 10.707  131.430 10.927  112.857 4.7436 113.986 4.7929 -1.128799      6.743394  
1 1 1 -4  -14 9  f 137.191 4.0935 191.495 11.232  191.749 15.909  191.243 15.859  137.279 5.7945 137.103 5.7837 0.1765747      8.187001  
1 1 1 -4  -14 10 o 16.704  0.5766 2.7283  0.1904  3.2488  0.2977  2.3682  0.2476  18.021  0.8260 15.386  0.8047 2.634851       1.153169  
1 1 1 -4  -14 11 f 61.059  1.8041 37.378  2.2013  38.395  3.1943  36.458  3.0378  61.847  2.5825 60.272  2.5200 1.574902       3.608286  
1 1 1 -4  -14 12 o 61.500  1.8158 37.940  2.2320  38.803  3.2280  37.149  3.0896  62.167  2.5962 60.832  2.5394 1.334175       3.631680  
1 1 1 -4  -14 13 o 71.415  2.1093 51.176  3.0087  52.888  4.3950  49.666  4.1274  72.531  3.0297 70.298  2.9356 2.232964       4.218671  
1 1 1 -4  -14 14 o 27.681  1.0363 7.8296  0.5619  6.5697  0.8374  8.8614  0.7579  25.610  1.6350 29.753  1.2736 -4.143169      2.072519  
1 1 1 -4  -14 15 o 47.888  1.4221 22.954  1.3594  23.847  1.9977  22.184  1.8552  48.750  2.0489 47.026  1.9726 1.723995       2.844145  
1 1 1 -4  -14 16 o 52.171  1.5472 27.267  1.6107  28.467  2.3765  26.247  2.1907  53.224  2.2325 51.117  2.1428 2.107307       3.094467  
1 1 1 -4  -14 17 o 81.473  2.4286 67.265  3.9566  68.169  5.6640  66.403  5.5292  82.001  3.4536 80.944  3.4155 1.057106       4.857258  
1 1 1 -4  -14 18 o 44.262  1.3260 19.699  1.1737  19.610  1.6494  19.790  1.6707  44.162  1.8674 44.361  1.8830 -0.1992531     2.651959  
1 1 1 -4  -14 19 o 38.134  1.1525 14.617  0.8790  14.651  1.2432  14.584  1.2430  38.178  1.6282 38.090  1.6316 0.8778381E-01  2.305066  
1 1 1 -4  -14 20 o 8.7959  1.0251 0.0000  0.0000  ?       ?       0.7758  0.1803  ?       ?      8.7959  1.0251 ?              ?         
1 1 1 -4  -14 21 o 25.295  1.1456 0.0000  0.0000  ?       ?       6.4249  0.5795  ?       ?      25.295  1.1456 ?              ?         
1 1 1 -4  -14 22 o 17.048  1.2458 2.9164  0.4192  3.1029  0.6558  2.7874  0.5451  17.491  1.8745 16.605  1.6415 0.8857403      2.491663  
1 1 1 -4  -14 23 o 18.881  1.0024 3.8383  0.3532  4.9197  0.4734  2.4809  0.5304  22.119  1.0700 15.642  1.6953 6.476727       2.004778  
1 1 1 -4  -14 24 o 19.687  0.9869 3.9003  0.3886  3.9003  0.3886  ?       ?       19.687  0.9869 ?       ?      ?              ?         
1 1 1 -4  -14 25 o 20.336  0.7624 4.1729  0.3088  4.1579  0.4570  4.1856  0.4190  20.294  1.1260 20.378  1.0281 -0.8351898E-01 1.524745  
1 1 1 -4  -14 26 o 13.645  0.6562 1.8453  0.1775  2.2128  0.2704  1.5670  0.2353  14.821  0.9123 12.469  0.9435 2.351953       1.312464  
1 1 1 -4  -14 27 o 28.573  0.9626 8.1179  0.5390  9.4016  0.8740  7.3300  0.6847  30.313  1.4416 26.832  1.2760 3.481443       1.925165  
1 1 1 -4  -14 28 o 14.577  1.1075 0.0000  0.0000  ?       ?       2.1646  0.3229  ?       ?      14.577  1.1075 ?              ?         
1 1 1 -4  -14 29 o 6.6352  0.9682 0.5099  0.1218  0.6341  0.1541  0.3031  0.1988  7.8992  0.9754 5.3712  1.6729 2.527935       1.936491  
1 1 1 -4  -14 30 o 4.5700  0.9755 0.2256  0.1129  0.3519  0.1393  -0.0168 0.1929  5.7117  1.2532 3.4283  1.4953 2.283426       1.950950  
1 1 1 -4  -14 31 o 10.229  0.9315 1.1345  0.1671  1.7938  0.2471  0.5781  0.2270  13.235  0.9334 7.2227  1.6124 6.012703       1.863066  
1 1 1 -4  -14 32 o 8.5997  1.4185 0.0000  0.0000  ?       ?       0.7899  0.2440  ?       ?      8.5997  1.4185 ?              ?         
1 1 1 -4  -14 34 o 3.3232  1.5157 0.0000  0.0000  ?       ?       -0.1025 0.2250  ?       ?      3.3232  1.5157 ?              ?         
1 1 1 -4  -13 1  o 36.287  1.3282 13.224  0.9192  13.062  1.5498  13.312  1.1416  36.107  2.1462 36.467  1.5653 -0.3598518     2.656350  
1 1 1 -4  -13 2  o 80.779  2.8988 66.586  4.5267  61.929  7.2724  69.532  5.7838  78.368  4.6399 83.191  3.4762 -4.822632      5.797654  
1 1 1 -4  -13 3  o 143.912 5.2334 214.288 14.565  199.034 23.332  224.028 18.644  139.247 8.3780 148.576 6.2741 -9.329010      10.46685  
1 1 1 -4  -13 4  o 43.393  1.8245 18.206  1.5405  21.767  2.5632  16.192  1.9274  46.590  2.7508 40.197  2.3975 6.393082       3.648936  
1 1 1 -4  -13 5  o 53.208  2.2262 27.802  2.3283  25.333  2.9795  31.674  3.7314  50.250  2.9646 56.165  3.3218 -5.915031      4.452349  
1 1 1 -4  -13 6  o 115.898 4.8937 136.596 11.334  133.523 15.660  139.977 16.426  114.555 6.8350 117.240 7.0053 -2.685226      9.787333  
1 1 1 -4  -13 7  o 129.092 5.4774 169.873 14.103  162.890 19.113  178.219 20.896  126.256 7.5691 131.929 7.9193 -5.673584      10.95474  
1 1 1 -4  -13 8  o 104.839 4.4184 111.596 9.2633  112.789 13.231  110.449 12.973  105.381 6.2778 104.297 6.2193 1.083839       8.836876  
1 1 1 -4  -13 9  o 76.748  3.2179 58.719  4.8932  64.406  7.5685  54.635  6.4139  79.875  4.7377 73.621  4.3560 6.253960       6.435889  
1 1 1 -4  -13 10 o 43.797  1.5691 19.494  1.3302  18.096  2.1299  20.387  1.7032  42.478  2.5071 45.115  1.8876 -2.636719      3.138181  
1 1 1 -4  -13 11 o 118.676 3.5260 142.528 8.3668  140.551 11.671  144.619 12.001  117.839 4.9520 119.512 5.0209 -1.672867      7.052045  
1 1 1 -4  -13 12 o 126.230 3.7605 161.504 9.4833  166.228 13.805  157.283 13.050  127.948 5.3947 124.511 5.2404 3.437149       7.520938  
1 1 1 -4  -13 13 o 77.879  2.3023 60.982  3.5844  62.126  5.1620  59.916  4.9811  78.580  3.2845 77.178  3.2270 1.402451       4.604534  
1 1 1 -4  -13 14 o 60.871  1.7987 37.196  2.1898  37.124  3.0925  37.269  3.1012  60.812  2.5427 60.930  2.5449 -0.1180573     3.597420  
1 1 1 -4  -13 15 o 52.383  1.5544 27.440  1.6251  28.693  2.3926  26.367  2.2143  53.487  2.2366 51.279  2.1591 2.208443       3.108743  
1 1 1 -4  -13 16 o 41.888  1.2548 17.585  1.0511  17.440  1.4723  17.736  1.5009  41.712  1.7649 42.063  1.7841 -0.3515129     2.509567  
1 1 1 -4  -13 17 o 70.190  2.0817 49.673  2.9222  49.942  4.1541  49.409  4.1115  70.377  2.9513 70.003  2.9367 0.3737335      4.163472  
1 1 1 -4  -13 18 o 55.230  1.6412 30.656  1.8112  29.901  2.4981  31.493  2.6299  54.518  2.2911 55.942  2.3506 -1.423927      3.282408  
1 1 1 -4  -13 19 o 10.407  0.7483 1.0840  0.1558  1.0840  0.1558  ?       ?       10.407  0.7483 ?       ?      ?              ?         
1 1 1 -4  -13 20 o 15.615  0.9569 0.0000  0.0000  ?       ?       2.4429  0.2988  ?       ?      15.615  0.9569 ?              ?         
1 1 1 -4  -13 21 o 17.080  0.6430 2.8924  0.2182  3.2083  0.3323  2.6528  0.2894  17.891  0.9288 16.270  0.8894 1.621071       1.285953  
1 1 1 -4  -13 22 o 19.773  0.6992 3.9155  0.2761  4.0497  0.4036  3.7974  0.3785  20.089  1.0045 19.456  0.9728 0.6338272      1.398328  
1 1 1 -4  -13 23 o 17.218  0.6727 2.9554  0.2306  2.7642  0.3087  3.1968  0.3469  16.594  0.9301 17.842  0.9722 -1.248190      1.345486  
1 1 1 -4  -13 24 o 40.028  1.8153 16.458  1.4463  15.297  1.9331  17.935  2.1799  38.465  2.5127 41.591  2.6207 -3.125416      3.630684  
1 1 1 -4  -13 25 o 12.166  1.8286 1.7473  0.4474  0.7572  0.6941  2.4510  0.5852  8.8582  3.1305 15.473  1.8909 -6.615171      3.657240  
1 1 1 -4  -13 26 o 13.356  0.9400 0.0000  0.0000  ?       ?       1.7962  0.2511  ?       ?      13.356  0.9400 ?              ?         
1 1 1 -4  -13 27 o 9.3545  0.6587 0.8245  0.1174  0.7053  0.1422  1.0799  0.2082  8.3685  0.8498 10.341  1.0068 -1.972044      1.317489  
1 1 1 -4  -13 28 o 8.4931  0.6755 0.7087  0.1107  0.6545  0.1371  0.8100  0.1874  8.0512  0.8514 8.9350  1.0489 -0.8837833     1.350946  
1 1 1 -4  -13 29 o 3.4544  1.4469 0.0000  0.0000  ?       ?       0.0279  0.1681  ?       ?      3.4544  1.4469 ?              ?         
1 1 1 -4  -13 30 o 8.0568  0.9247 0.7283  0.1391  1.3889  0.2064  0.1777  0.1884  11.676  0.8837 4.4376  1.6246 7.238407       1.849370  
1 1 1 -4  -13 31 o 6.3972  0.9620 0.5160  0.1297  0.7611  0.1646  0.1149  0.2106  8.6153  0.9552 4.1791  1.6701 4.436253       1.923957  
1 1 1 -4  -13 32 o 10.767  0.9361 1.1933  0.2016  1.1933  0.2016  ?       ?       10.767  0.9361 ?       ?      ?              ?         
1 1 1 -4  -13 33 o 2.0020  0.9892 -0.3133 0.1455  -0.3133 0.1455  ?       ?       2.0020  0.9892 ?       ?      ?              ?         
1 1 1 -4  -13 34 o 5.7356  1.8016 0.0000  0.0000  ?       ?       0.3884  0.2299  ?       ?      5.7356  1.8016 ?              ?         
1 1 1 -4  -13 35 o 3.5302  1.5866 0.0000  0.0000  ?       ?       -0.0462 0.2341  ?       ?      3.5302  1.5866 ?              ?         
1 1 1 -4  -12 1  o 63.617  1.8869 40.546  2.4001  41.408  3.4414  39.730  3.3491  64.275  2.6771 62.960  2.6597 1.314548       3.773713  
1 1 1 -4  -12 2  o 119.504 3.5314 143.848 8.4393  145.294 12.053  142.458 11.821  120.088 5.0182 118.919 4.9701 1.169418       7.062843  
1 1 1 -4  -12 3  o 66.110  1.9600 43.747  2.5895  45.116  3.7548  42.504  3.5760  67.095  2.7981 65.126  2.7454 1.968620       3.920051  
1 1 1 -4  -12 4  o 44.044  1.3000 19.398  1.1442  18.970  1.5806  19.868  1.6585  43.535  1.8153 44.552  1.8613 -1.017277      2.599923  
1 1 1 -4  -12 5  o 70.225  2.0682 49.422  2.9043  48.919  4.0641  49.946  4.1519  69.861  2.9087 70.589  2.9409 -0.7272491     4.136354  
1 1 1 -4  -12 6  o 163.171 4.8520 269.773 15.834  268.619 22.283  270.950 22.503  162.825 6.8426 163.518 6.8810 -0.6929321     9.704101  
1 1 1 -4  -12 7  f 164.876 4.9086 275.534 16.176  269.954 22.415  281.598 23.368  163.160 6.8692 166.592 7.0136 -3.432434      9.817122  
1 1 1 -4  -12 8  o 90.730  2.6761 82.688  4.8555  83.437  6.9311  81.966  6.8040  91.131  3.8028 90.328  3.7663 0.8027115      5.352199  
1 1 1 -4  -12 9  o 27.721  0.8425 7.6687  0.4664  7.3541  0.6377  8.0305  0.6838  27.112  1.1760 28.331  1.2068 -1.218948      1.685074  
1 1 1 -4  -12 10 o 146.106 4.3473 216.261 12.694  211.424 17.551  221.566 18.382  144.418 6.0765 147.794 6.2188 -3.376129      8.694659  
1 1 1 -4  -12 11 o 182.663 5.4913 341.595 20.055  347.129 28.805  336.389 27.938  184.065 7.8247 181.260 7.7066 2.804520       10.98258  
1 1 1 -4  -12 12 o 151.005 5.5676 235.821 15.983  239.145 19.850  229.692 26.955  153.193 6.4787 148.816 9.0564 4.377502       11.13515  
1 1 1 -4  -12 13 o 106.854 4.5233 116.528 9.6660  117.387 13.772  115.693 13.570  107.234 6.4214 106.474 6.3725 0.7601929      9.046685  
1 1 1 -4  -12 14 o 70.665  2.9621 50.397  4.1852  51.086  6.0049  49.746  5.8363  71.129  4.2211 70.201  4.1568 0.9283371      5.924284  
1 1 1 -4  -12 15 o 66.746  1.9830 44.732  2.6454  45.521  3.8220  44.006  3.6653  67.308  2.8392 66.185  2.7690 1.122383       3.965919  
1 1 1 -4  -12 16 o 47.234  1.4068 22.358  1.3288  22.114  1.8638  22.610  1.8951  46.972  1.9839 47.495  1.9950 -0.5230751     2.813532  
1 1 1 -4  -12 17 o 24.460  0.7894 5.9402  0.3838  6.4119  0.5830  5.5794  0.5099  25.309  1.1518 23.610  1.0797 1.698515       1.578726  
1 1 1 -4  -12 18 o 6.1636  0.9404 0.3802  0.1159  0.3802  0.1159  ?       ?       6.1636  0.9404 ?       ?      ?              ?         
1 1 1 -4  -12 19 o 32.023  0.9843 10.264  0.6296  10.566  0.9185  9.9959  0.8648  32.466  1.4145 31.581  1.3693 0.8853340      1.968674  
1 1 1 -4  -12 20 o 65.446  1.9536 43.395  2.5571  43.437  3.6199  43.353  3.6127  65.477  2.7643 65.414  2.7614 0.6256866E-01  3.907239  
1 1 1 -4  -12 21 o 20.384  1.0088 0.0000  0.0000  ?       ?       4.1645  0.4113  ?       ?      20.384  1.0088 ?              ?         
1 1 1 -4  -12 22 o 18.446  0.6898 3.4124  0.2545  3.4467  0.3592  3.3777  0.3605  18.540  0.9688 18.353  0.9821 0.1872196      1.379507  
1 1 1 -4  -12 23 f 37.290  1.1482 14.035  0.8554  14.246  1.2429  13.845  1.1791  37.548  1.6551 37.031  1.5920 0.5171280      2.296499  
1 1 1 -4  -12 24 o 8.3096  0.7157 0.7227  0.1098  0.9898  0.1564  0.4636  0.1541  9.9341  0.7873 6.6852  1.1954 3.248915       1.431389  
1 1 1 -4  -12 25 o 28.580  0.9570 8.1415  0.5394  8.9843  0.8509  7.5753  0.6975  29.779  1.4286 27.381  1.2737 2.398296       1.913959  
1 1 1 -4  -12 26 o 11.633  2.0228 1.4213  0.4552  1.8072  0.7591  1.2045  0.5689  12.774  3.0160 10.493  2.6965 2.281451       4.045642  
1 1 1 -4  -12 27 o 16.454  1.6587 2.7275  0.5258  3.2836  0.8988  2.4381  0.6484  17.604  2.5527 15.304  2.1185 2.300286       3.317305  
1 1 1 -4  -12 28 f 3.2398  1.3881 0.0000  0.0000  ?       ?       -0.0036 0.1608  ?       ?      3.2398  1.3881 ?              ?         
1 1 1 -4  -12 29 o 7.9206  0.8702 0.6349  0.1378  0.6349  0.1378  ?       ?       7.9206  0.8702 ?       ?      ?              ?         
1 1 1 -4  -12 30 o 3.1931  1.2725 0.0578  0.1219  0.0578  0.1219  ?       ?       3.1931  1.2725 ?       ?      ?              ?         
1 1 1 -4  -12 32 o 2.8097  1.3442 0.0000  0.0000  ?       ?       -0.2599 0.2128  ?       ?      2.8097  1.3442 ?              ?         
1 1 1 -4  -12 33 o 5.5955  1.0581 0.3333  0.1155  0.2936  0.1412  0.4136  0.2010  5.1540  1.3526 6.0370  1.6274 -0.8829618     2.116122  
1 1 1 -4  -12 34 o 5.5123  0.8792 0.1489  0.1149  -0.0764 0.1341  0.7723  0.2231  2.5511  1.1659 8.4736  1.3163 -5.922488      1.758374  
1 1 1 -4  -12 35 o 6.0521  1.0468 0.4283  0.1208  0.4434  0.1470  0.3968  0.2118  6.3336  1.2040 5.7707  1.7126 0.5629258      2.093538  
1 1 1 -4  -11 1  o 107.077 4.4846 115.693 9.6015  114.241 13.401  117.226 13.764  106.393 6.2977 107.760 6.3863 -1.367088      8.969178  
1 1 1 -4  -11 2  o 145.455 6.1333 214.712 17.816  222.189 26.059  208.151 24.413  147.788 8.8164 143.121 8.5289 4.666809       12.26666  
1 1 1 -4  -11 3  o 29.549  1.2474 8.3539  0.7119  10.214  1.2126  7.3756  0.8794  31.947  1.8978 27.150  1.6195 4.796375       2.494898  
1 1 1 -4  -11 4  o 64.292  2.6797 40.975  3.4136  44.914  5.2788  38.145  4.4752  66.908  3.9448 61.676  3.6280 5.232048       5.359497  
1 1 1 -4  -11 5  o 91.255  2.6925 83.527  4.9140  83.969  6.9781  83.093  6.9212  91.493  3.8135 91.016  3.8022 0.4776077      5.385098  
1 1 1 -4  -11 6  o 102.897 3.0325 106.302 6.2407  106.264 8.8220  106.341 8.8294  102.878 4.2876 102.915 4.2897 -0.3689575E-01 6.065044  
1 1 1 -4  -11 7  o 101.229 2.9812 102.887 6.0357  103.068 8.5525  102.707 8.5192  101.317 4.2206 101.141 4.2116 0.1764679      5.962479  
1 1 1 -4  -11 8  o 91.248  2.6893 83.540  4.9074  84.320  7.0008  82.785  6.8811  91.666  3.8186 90.830  3.7879 0.8354416      5.378668  
1 1 1 -4  -11 9  o 95.427  2.8117 91.416  5.3653  90.475  7.5071  92.399  7.6710  94.927  3.9542 95.927  3.9983 -0.9998245     5.623343  
1 1 1 -4  -11 10 o 53.035  1.5629 28.164  1.6576  27.916  2.3234  28.421  2.3654  52.798  2.2003 53.273  2.2201 -0.4747696     3.125741  
1 1 1 -4  -11 11 o 74.262  2.2112 55.287  3.2825  53.863  4.5564  56.823  4.7331  73.270  3.1093 75.254  3.1448 -1.983307      4.422363  
1 1 1 -4  -11 12 o 106.298 3.1512 113.746 6.6958  111.281 9.2855  116.418 9.6645  105.106 4.4172 107.490 4.4955 -2.384537      6.302497  
1 1 1 -4  -11 13 o 103.124 3.0593 107.159 6.3077  108.415 9.0544  105.975 8.7922  103.704 4.3655 102.545 4.2870 1.159164       6.118512  
1 1 1 -4  -11 14 o 15.964  0.5831 2.5446  0.1860  2.6792  0.2696  2.4224  0.2569  16.366  0.8236 15.561  0.8255 0.8041801      1.166113  
1 1 1 -4  -11 15 o 115.726 3.4407 135.553 7.9595  138.136 11.477  133.160 11.048  116.772 4.9144 114.679 4.8168 2.093292       6.881356  
1 1 1 -4  -11 16 o 20.219  0.8939 3.8848  0.3496  4.9343  0.5941  3.3288  0.4324  22.201  1.3380 18.237  1.1856 3.964073       1.787706  
1 1 1 -4  -11 17 o 46.122  1.9273 21.352  1.7770  21.783  2.5615  20.952  2.4671  46.569  2.7503 45.676  2.7007 0.8932915      3.854584  
1 1 1 -4  -11 18 o 53.131  1.5796 28.343  1.6785  28.409  2.3837  28.277  2.3638  53.192  2.2407 53.070  2.2271 0.1218452      3.159199  
1 1 1 -4  -11 19 o 50.622  1.5114 25.730  1.5295  26.247  2.2040  25.250  2.1244  51.110  2.1561 50.134  2.1187 0.9762115      3.022862  
1 1 1 -4  -11 20 o 25.084  0.8225 6.2972  0.4122  6.4511  0.5986  6.1582  0.5686  25.375  1.1794 24.794  1.1466 0.5814991      1.644955  
1 1 1 -4  -11 21 o 73.393  2.2018 54.661  3.2239  52.409  4.3766  57.334  4.7669  71.772  3.0489 75.014  3.1773 -3.241493      4.403574  
1 1 1 -4  -11 22 o 39.142  1.2006 15.382  0.9379  14.638  1.2763  16.256  1.3828  38.121  1.6741 40.163  1.7215 -2.042839      2.401240  
1 1 1 -4  -11 23 o 20.795  0.7429 4.3226  0.3071  4.4953  0.4641  4.1881  0.4096  21.160  1.0968 20.431  1.0024 0.7292633      1.485858  
1 1 1 -4  -11 24 o 25.078  0.8507 6.3185  0.4255  6.4774  0.6284  6.1840  0.5783  25.364  1.2389 24.792  1.1662 0.5714970      1.701404  
1 1 1 -4  -11 25 o 23.362  0.8269 5.4579  0.3843  5.8923  0.5808  5.1195  0.5127  24.178  1.2011 22.546  1.1369 1.632036       1.653819  
1 1 1 -4  -11 26 o 10.402  0.7790 1.0865  0.1621  1.0865  0.1621  ?       ?       10.402  0.7790 ?       ?      ?              ?         
1 1 1 -4  -11 28 o 15.326  1.9032 2.3534  0.5455  3.2489  0.9762  1.9468  0.6579  17.328  2.8169 13.323  2.5601 4.004634       3.806448  
1 1 1 -4  -11 29 o 2.0876  1.0089 -0.2019 0.1280  -0.2019 0.1280  ?       ?       2.0876  1.0089 ?       ?      ?              ?         
1 1 1 -4  -11 30 o 13.764  0.6909 1.9256  0.1901  1.9377  0.2658  1.9129  0.2721  13.812  0.9622 13.717  0.9918 0.9543514E-01  1.381793  
1 1 1 -4  -11 31 o 6.7318  0.9982 0.4651  0.1344  0.4651  0.1344  ?       ?       6.7318  0.9982 ?       ?      ?              ?         
1 1 1 -4  -11 32 o 8.2671  0.8788 0.7555  0.1344  0.9130  0.1792  0.5530  0.2031  9.4335  0.9497 7.1008  1.4790 2.332747       1.757629  
1 1 1 -4  -11 33 o 8.1939  1.3504 0.0000  0.0000  ?       ?       0.7141  0.2213  ?       ?      8.1939  1.3504 ?              ?         
1 1 1 -4  -11 34 f 3.1986  0.9578 -0.0138 0.1188  0.1156  0.1438  -0.2932 0.2112  3.7029  1.4061 2.6943  1.3010 1.008617       1.915683  
1 1 1 -4  -11 35 o 3.2932  1.3685 0.0487  0.1485  0.0487  0.1485  ?       ?       3.2932  1.3685 ?       ?      ?              ?         
1 1 1 -4  -10 1  o 104.701 3.0824 109.937 6.4532  111.349 9.2416  108.592 9.0150  105.355 4.3859 104.047 4.3322 1.308167       6.164762  
1 1 1 -4  -10 2  o 115.900 3.4163 134.735 7.9157  132.473 11.005  137.159 11.394  114.896 4.7893 116.904 4.8730 -2.007439      6.832577  
1 1 1 -4  -10 3  o 86.377  2.5376 74.739  4.3834  74.069  6.1442  75.433  6.2553  85.984  3.5729 86.770  3.6045 -0.7863617     5.075244  
1 1 1 -4  -10 4  o 155.610 4.6037 243.610 14.327  242.847 20.153  244.389 20.372  155.368 6.4857 155.853 6.5356 -0.4852905     9.207495  
1 1 1 -4  -10 5  o 145.576 4.2947 213.061 12.504  213.141 17.690  212.982 17.676  145.602 6.0748 145.549 6.0723 0.5386353E-01  8.589305  
1 1 1 -4  -10 6  o 114.701 3.3866 132.011 7.7682  131.170 10.897  132.881 11.076  114.331 4.7658 115.070 4.8129 -0.7390137     6.773219  
1 1 1 -4  -10 7  o 120.832 3.5641 146.364 8.6011  151.225 12.572  142.087 11.793  122.707 5.1228 118.958 4.9568 3.748650       7.128279  
1 1 1 -4  -10 8  o 87.859  3.6654 77.570  6.4404  78.089  9.1651  77.064  9.0521  88.148  5.1987 87.570  5.1685 0.5776825      7.330774  
1 1 1 -4  -10 9  o 45.869  1.9210 20.711  1.7387  19.008  2.2485  23.243  2.7423  43.568  2.5805 48.171  2.8464 -4.602997      3.841995  
1 1 1 -4  -10 10 o 90.595  3.7872 82.457  6.8510  85.439  10.036  79.856  9.3748  92.115  5.4478 89.075  5.2623 3.039963       7.574330  
1 1 1 -4  -10 11 o 80.400  2.3682 64.631  3.7991  62.092  5.1644  67.627  5.6086  78.689  3.2815 82.111  3.4153 -3.422646      4.736306  
1 1 1 -4  -10 12 o 97.487  2.8791 95.519  5.6127  96.441  8.0194  94.634  7.8583  97.945  4.0938 97.028  4.0495 0.9166718      5.758248  
1 1 1 -4  -10 13 o 31.238  0.9428 9.7507  0.5884  9.4818  0.8100  10.051  0.8561  30.783  1.3157 31.693  1.3507 -0.9100227     1.885585  
1 1 1 -4  -10 14 o 49.563  1.4674 24.595  1.4538  25.033  2.0946  24.189  2.0195  49.987  2.0952 49.139  2.0549 0.8478088      2.934701  
1 1 1 -4  -10 15 o 79.264  2.3422 63.167  3.7130  63.033  5.2396  63.302  5.2623  79.180  3.3087 79.348  3.3160 -0.1677551     4.684330  
1 1 1 -4  -10 16 o 108.563 3.2306 119.189 7.0137  120.207 10.016  118.209 9.8247  109.012 4.5939 108.115 4.5436 0.8965530      6.461299  
1 1 1 -4  -10 17 o 99.600  2.9551 100.187 5.8842  98.508  8.1836  101.985 8.4666  98.745  4.1438 100.455 4.2141 -1.710167      5.910154  
1 1 1 -4  -10 18 o 8.1831  1.0623 0.0000  0.0000  ?       ?       0.6701  0.1739  ?       ?      8.1831  1.0623 ?              ?         
1 1 1 -4  -10 19 o 46.454  1.9449 21.724  1.8069  21.888  2.5736  21.565  2.5373  46.625  2.7599 46.282  2.7411 0.3428574      3.889872  
1 1 1 -4  -10 20 o 76.434  2.2805 58.943  3.4780  61.413  5.1328  56.846  4.7291  77.892  3.2949 74.977  3.1537 2.914757       4.560918  
1 1 1 -4  -10 21 o 33.970  1.0562 11.432  0.7097  12.565  1.1062  10.640  0.9251  35.375  1.5636 32.565  1.4205 2.810860       2.112442  
1 1 1 -4  -10 22 o 20.567  1.0132 0.0000  0.0000  ?       ?       4.2398  0.4168  ?       ?      20.567  1.0132 ?              ?         
1 1 1 -4  -10 23 o 6.7150  0.7960 0.4425  0.1029  0.3621  0.1317  0.5681  0.1647  5.9060  1.1561 7.5241  1.0944 -1.618072      1.591961  
1 1 1 -4  -10 24 o 40.604  1.2538 16.668  1.0165  17.090  1.4870  16.298  1.3929  41.075  1.8100 40.133  1.7353 0.9424400      2.507519  
1 1 1 -4  -10 25 o 8.4715  0.8654 0.7203  0.1466  0.7203  0.1466  ?       ?       8.4715  0.8654 ?       ?      ?              ?         
1 1 1 -4  -10 26 o 13.643  0.6386 1.8620  0.1734  1.7835  0.2322  1.9612  0.2608  13.321  0.8715 13.964  0.9338 -0.6428509     1.277276  
1 1 1 -4  -10 27 o 6.7714  0.9665 0.4620  0.1309  0.4620  0.1309  ?       ?       6.7714  0.9665 ?       ?      ?              ?         
1 1 1 -4  -10 29 o 20.184  1.7207 4.5154  0.6681  3.8177  1.0408  5.0045  0.8713  18.578  2.8010 21.789  1.9994 -3.211239      3.441408  
1 1 1 -4  -10 30 o 10.952  3.0395 0.0000  0.0000  ?       ?       1.4272  0.6888  ?       ?      10.952  3.0395 ?              ?         
1 1 1 -4  -10 32 o 6.8348  0.9321 0.5094  0.1203  0.5463  0.1531  0.4497  0.1947  7.2839  1.0508 6.3856  1.5399 0.8983245      1.864259  
1 1 1 -4  -10 33 o 2.6320  1.2633 0.0000  0.0000  ?       ?       -0.2497 0.1918  ?       ?      2.6320  1.2633 ?              ?         
1 1 1 -4  -10 34 o 8.4345  0.8368 0.6259  0.1256  0.4464  0.1455  1.1505  0.2487  6.4249  1.1759 10.444  1.1908 -4.019240      1.673512  
1 1 1 -4  -10 35 o 4.5366  1.1121 0.1760  0.1210  0.0912  0.1480  0.3474  0.2105  3.5610  1.4073 5.5122  1.7223 -1.951234      2.224156  
1 1 1 -4  -10 36 o 4.2457  0.9603 0.1263  0.1301  0.3944  0.1669  -0.2880 0.2075  5.8536  1.4350 2.6377  1.2765 3.215917       1.920560  
1 1 1 -4  -9  1  o 51.200  2.1564 26.228  2.2082  26.228  2.2082  ?       ?       51.200  2.1564 ?       ?      ?              ?         
1 1 1 -4  -9  2  o 129.474 3.8139 168.170 9.8759  168.925 14.016  167.426 13.917  129.762 5.4008 129.186 5.3866 0.5760803      7.627804  
1 1 1 -4  -9  3  o 220.849 6.5347 492.104 28.859  486.649 40.361  497.810 41.279  219.608 9.1894 222.090 9.2933 -2.481369      13.06946  
1 1 1 -4  -9  4  o 98.920  2.9136 98.028  5.7643  97.789  8.1483  98.268  8.1555  98.799  4.1237 99.041  4.1173 -0.2422943     5.827234  
1 1 1 -4  -9  5  o 310.936 9.2874 984.320 57.725  965.771 80.078  1004.39 83.287  307.946 13.002 313.926 13.265 -5.979980      18.57474  
1 1 1 -4  -9  6  o 257.411 7.6482 671.196 39.365  680.310 56.423  662.553 54.947  259.090 10.889 255.731 10.743 3.358612       15.29638  
1 1 1 -4  -9  7  o 144.605 4.2915 208.484 12.332  197.233 16.370  223.244 18.750  140.152 5.8402 149.058 6.2896 -8.906372      8.582956  
1 1 1 -4  -9  8  o 98.065  2.8921 96.378  5.6719  96.082  7.9698  96.681  8.0737  97.914  4.0698 98.216  4.1102 -0.3024292     5.784198  
1 1 1 -4  -9  9  o 85.001  2.5025 72.355  4.2527  71.161  5.9156  73.632  6.1180  84.277  3.5096 85.725  3.5684 -1.448250      5.005078  
1 1 1 -4  -9  10 o 140.781 4.1563 199.303 11.695  195.243 16.206  203.715 16.895  139.295 5.8171 142.267 5.9379 -2.971573      8.312502  
1 1 1 -4  -9  11 o 45.939  1.3610 21.117  1.2503  20.894  1.7504  21.350  1.7866  45.691  1.9154 46.187  1.9341 -0.4951897     2.722033  
1 1 1 -4  -9  12 o 51.029  2.1416 25.929  2.1745  27.721  3.2812  24.526  2.9036  52.587  3.1198 49.471  2.9347 3.116173       4.283143  
1 1 1 -4  -9  13 o 84.210  3.5277 71.407  5.9378  72.861  8.5761  70.069  8.2292  85.025  5.0433 83.394  4.9339 1.630699       7.055383  
1 1 1 -4  -9  14 o 85.375  3.0916 73.690  5.0135  74.340  6.2040  72.465  8.5116  86.015  3.6063 84.734  5.0225 1.280960       6.183131  
1 1 1 -4  -9  15 o 61.719  1.8249 38.032  2.2447  40.145  3.3475  36.305  3.0258  63.265  2.6456 60.172  2.5143 3.093208       3.649773  
1 1 1 -4  -9  16 o 27.898  1.1044 7.7946  0.5756  7.7977  0.6988  7.7879  1.0149  27.913  1.2518 27.883  1.8200 0.2998161E-01  2.208898  
1 1 1 -4  -9  17 o 58.013  1.7211 33.649  1.9914  35.303  2.9516  32.267  2.6980  59.312  2.4882 56.713  2.3786 2.599018       3.442220  
1 1 1 -4  -9  18 o 46.637  1.4107 21.519  1.3046  19.756  1.7143  23.947  2.0111  44.399  1.9306 48.876  2.0574 -4.476402      2.821331  
1 1 1 -4  -9  19 o 46.332  1.3894 21.487  1.2857  20.748  1.7633  22.326  1.8788  45.485  1.9383 47.179  1.9911 -1.693733      2.778790  
1 1 1 -4  -9  20 o 118.970 4.5057 144.093 9.7796  139.472 11.585  155.548 18.241  116.649 4.9658 121.291 7.5197 -4.641541      9.011400  
1 1 1 -4  -9  21 o 25.523  1.0995 6.5268  0.5608  6.7625  0.8140  6.3139  0.7735  25.961  1.5679 25.086  1.5418 0.8743839      2.198918  
1 1 1 -4  -9  22 f 14.102  0.9624 1.9924  0.2715  1.9924  0.2715  ?       ?       14.102  0.9624 ?       ?      ?              ?         
1 1 1 -4  -9  23 o 26.466  1.2433 0.0000  0.0000  ?       ?       7.0344  0.6581  ?       ?      26.466  1.2433 ?              ?         
1 1 1 -4  -9  24 o 15.304  0.9932 0.0000  0.0000  ?       ?       2.3504  0.3040  ?       ?      15.304  0.9932 ?              ?         
1 1 1 -4  -9  25 o 3.2957  1.3474 0.0385  0.1411  0.0385  0.1411  ?       ?       3.2957  1.3474 ?       ?      ?              ?         
1 1 1 -4  -9  26 o 30.793  1.0309 9.6059  0.6333  9.6799  0.9306  9.5421  0.8643  30.889  1.5063 30.696  1.4079 0.1929817      2.061819  
1 1 1 -4  -9  27 o 10.994  0.6595 1.1576  0.1410  0.9707  0.1762  1.4909  0.2352  9.8216  0.8971 12.166  0.9668 -2.344572      1.318902  
1 1 1 -4  -9  28 o 20.264  1.1812 0.0000  0.0000  ?       ?       4.1611  0.4787  ?       ?      20.264  1.1812 ?              ?         
1 1 1 -4  -9  29 o 24.575  1.2576 6.1600  0.6181  6.1600  0.6181  ?       ?       24.575  1.2576 ?       ?      ?              ?         
1 1 1 -4  -9  30 o 6.2983  2.9485 -0.5879 0.9254  -0.5879 0.9254  ?       ?       6.2983  2.9485 ?       ?      ?              ?         
1 1 1 -4  -9  31 o 6.8796  1.9704 0.0735  0.5544  -2.4607 1.1085  0.9189  0.6403  5.0814  2.5407 8.6778  3.0125 -3.596472      3.940837  
1 1 1 -4  -9  33 o 3.8566  0.9858 0.0789  0.1208  0.2689  0.1587  -0.1827 0.1863  4.9573  1.4851 2.7559  1.2970 2.201424       1.971689  
1 1 1 -4  -9  34 o 7.8805  1.0748 0.6484  0.1694  0.6484  0.1694  ?       ?       7.8805  1.0748 ?       ?      ?              ?         
1 1 1 -4  -9  35 o 3.8266  1.4847 0.1178  0.1627  0.1178  0.1627  ?       ?       3.8266  1.4847 ?       ?      ?              ?         
1 1 1 -4  -9  36 o 6.2755  1.0168 0.3862  0.1308  0.2015  0.1612  0.7414  0.2236  4.3379  1.5110 8.2132  1.3610 -3.875262      2.033578  
1 1 1 -4  -8  1  o 207.129 6.1124 431.656 25.320  434.253 36.023  429.120 35.595  207.740 8.6703 206.517 8.6180 1.223831       12.22471  
1 1 1 -4  -8  2  o 372.215 11.127 1411.59 82.813  1429.19 118.558 1394.82 115.723 374.437 15.831 369.993 15.639 4.443542       22.25309  
1 1 1 -4  -8  3  o 163.725 4.8233 268.949 15.792  271.690 22.540  266.307 22.133  164.542 6.8493 162.908 6.7929 1.633682       9.646608  
1 1 1 -4  -8  4  o 186.633 5.5127 349.897 20.577  349.030 28.989  350.777 29.212  186.402 7.7760 186.863 7.8163 -0.4615326     11.02547  
1 1 1 -4  -8  5  o 179.464 5.2886 323.237 18.971  330.286 27.392  316.738 26.301  181.335 7.5527 177.593 7.4048 3.742767       10.57711  
1 1 1 -4  -8  6  o 242.258 7.1617 591.948 34.699  592.221 49.107  591.676 49.038  242.313 10.133 242.204 10.123 0.1094208      14.32333  
1 1 1 -4  -8  7  o 110.978 3.2634 123.404 7.2431  123.850 10.279  122.965 10.208  111.176 4.6229 110.780 4.6073 0.3968201      6.526729  
1 1 1 -4  -8  8  o 95.778  2.8173 91.863  5.3956  90.752  7.5365  93.031  7.7281  95.185  3.9589 96.370  4.0096 -1.185349      5.634650  
1 1 1 -4  -8  9  o 83.672  2.4601 70.084  4.1156  69.058  5.7356  71.174  5.9090  83.042  3.4534 84.303  3.5046 -1.260994      4.920218  
1 1 1 -4  -8  10 o 121.400 3.5741 147.903 8.6779  148.165 12.294  147.642 12.251  121.507 5.0589 121.293 5.0502 0.2142487      7.148235  
1 1 1 -4  -8  11 o 158.059 4.6705 251.708 14.764  250.438 20.772  253.004 20.988  157.659 6.5877 158.458 6.6225 -0.7994385     9.341069  
1 1 1 -4  -8  12 o 215.254 6.4300 471.635 27.681  472.997 39.275  470.291 39.020  215.555 9.1101 214.952 9.0765 0.6035461      12.85992  
1 1 1 -4  -8  13 o 54.294  1.9652 29.401  2.0010  29.924  3.5176  29.150  2.4331  54.631  3.2194 53.957  2.2546 0.6746941      3.930377  
1 1 1 -4  -8  14 f 29.126  0.9089 8.4877  0.5294  8.4980  0.7555  8.4778  0.7420  29.143  1.2961 29.109  1.2744 0.3452110E-01  1.817738  
1 1 1 -4  -8  15 o 109.891 4.6395 122.636 10.190  125.455 14.732  120.050 14.111  111.082 6.6311 108.700 6.4906 2.381966       9.278992  
1 1 1 -4  -8  16 o 35.077  1.5184 12.317  1.0652  12.317  1.0652  ?       ?       35.077  1.5184 ?       ?      ?              ?         
1 1 1 -4  -8  17 o 46.293  1.3840 21.449  1.2801  21.997  1.8606  20.957  1.7639  46.852  1.9856 45.733  1.9284 1.118866       2.767935  
1 1 1 -4  -8  18 o 27.439  0.8868 7.5049  0.4855  7.0852  0.6598  8.0005  0.7170  26.606  1.2400 28.271  1.2681 -1.665819      1.773589  
1 1 1 -4  -8  19 o 96.005  2.8536 93.094  5.4781  91.814  7.6507  94.439  7.8474  95.334  4.0126 96.676  4.0586 -1.341957      5.707264  
1 1 1 -4  -8  20 o 17.746  0.7456 3.1521  0.2644  2.9726  0.3707  3.3379  0.3772  17.232  1.0757 18.261  1.0327 -1.028959      1.491180  
1 1 1 -4  -8  21 o 89.322  2.6756 81.138  4.7794  80.523  6.7113  81.771  6.8080  88.983  3.7711 89.660  3.7966 -0.6771240     5.351174  
1 1 1 -4  -8  22 o 48.938  2.0716 24.230  2.0220  25.438  2.9964  23.219  2.7398  50.038  2.9942 47.838  2.8637 2.199772       4.143139  
1 1 1 -4  -8  23 o 12.889  0.7145 1.6579  0.1836  1.4901  0.2512  1.8506  0.2691  12.191  1.0301 13.587  0.9903 -1.396089      1.428923  
1 1 1 -4  -8  24 o 3.3549  1.4166 0.0086  0.1633  0.0086  0.1633  ?       ?       3.3549  1.4166 ?       ?      ?              ?         
1 1 1 -4  -8  25 o 22.055  0.8354 4.8985  0.3673  4.3995  0.5145  5.4173  0.5245  20.902  1.2307 23.207  1.1301 -2.304699      1.670874  
1 1 1 -4  -8  26 o 17.183  0.7414 2.9690  0.2540  2.6535  0.3528  3.3082  0.3658  16.232  1.0868 18.133  1.0088 -1.901119      1.482793  
1 1 1 -4  -8  27 o 23.137  0.8674 5.3948  0.3963  5.5115  0.6137  5.3113  0.5191  23.332  1.3151 22.941  1.1313 0.3910046      1.734741  
1 1 1 -4  -8  28 o 18.638  0.7864 3.5031  0.2927  3.7791  0.4257  3.2555  0.4031  19.335  1.1008 17.942  1.1234 1.393530       1.572854  
1 1 1 -4  -8  29 o 14.767  1.1050 0.0000  0.0000  ?       ?       2.2124  0.3264  ?       ?      14.767  1.1050 ?              ?         
1 1 1 -4  -8  30 o 9.9174  1.6511 0.9224  0.1818  0.8959  0.1880  1.3022  0.7113  9.3894  1.0011 10.445  3.1468 -1.055901      3.302169  
1 1 1 -4  -8  31 o 6.7591  3.1742 -0.5305 1.1037  -0.5305 1.1037  ?       ?       6.7591  3.1742 ?       ?      ?              ?         
1 1 1 -4  -8  32 o 13.774  2.1800 1.5585  0.5868  5.1917  1.2828  0.5969  0.6600  20.072  3.1954 7.4750  2.9663 12.59723       4.360041  
1 1 1 -4  -8  33 o 6.7175  1.4329 0.4982  0.1868  0.4982  0.1868  ?       ?       6.7175  1.4329 ?       ?      ?              ?         
1 1 1 -4  -8  34 o 4.7860  1.6395 0.2424  0.1891  0.2424  0.1891  ?       ?       4.7860  1.6395 ?       ?      ?              ?         
1 1 1 -4  -8  35 o 13.042  0.8243 1.7371  0.2107  2.3035  0.3329  1.3582  0.2722  14.778  1.1262 11.306  1.2040 3.472201       1.648593  
1 1 1 -4  -8  36 o 4.9492  0.8687 0.2716  0.1288  0.5372  0.1556  -0.3045 0.2292  7.1078  1.0949 2.7906  1.3489 4.317175       1.737334  
1 1 1 -4  -7  1  o 253.875 7.5115 648.251 38.111  664.661 55.200  633.304 52.682  256.922 10.743 250.827 10.502 6.095398       15.02293  
1 1 1 -4  -7  2  o 180.887 5.3223 328.280 19.255  328.627 27.257  327.933 27.204  180.982 7.5302 180.791 7.5236 0.1907349      10.64468  
1 1 1 -4  -7  3  o 313.713 9.2992 993.988 58.345  991.651 82.244  996.355 82.782  313.348 13.123 314.078 13.179 -0.7294617     18.59841  
1 1 1 -4  -7  4  o 134.176 3.9505 180.338 10.601  178.712 14.884  182.011 15.101  133.563 5.5718 134.789 5.6019 -1.225540      7.901053  
1 1 1 -4  -7  5  o 71.229  2.0921 50.643  2.9750  48.911  4.0627  52.646  4.3684  69.919  2.9053 72.538  3.0111 -2.619606      4.184210  
1 1 1 -4  -7  6  o 349.510 10.400 1237.53 72.672  1256.56 104.463 1219.68 101.164 352.072 14.835 346.947 14.579 5.125000       20.80003  
1 1 1 -4  -7  7  o 109.606 3.2223 120.283 7.0625  119.037 9.8841  121.582 10.095  109.027 4.5329 110.185 4.5809 -1.157661      6.444530  
1 1 1 -4  -7  8  o 70.285  2.0760 49.345  2.9134  50.921  4.2689  47.970  3.9859  71.333  2.9922 69.238  2.8784 2.095932       4.151945  
1 1 1 -4  -7  9  o 315.773 9.4225 1014.27 59.505  1009.96 83.739  1018.67 84.574  315.111 13.287 316.436 13.364 -1.324738      18.84500  
1 1 1 -4  -7  10 o 93.598  2.7526 87.758  5.1528  87.848  7.2966  87.669  7.2776  93.646  3.8959 93.551  3.8897 0.9511566E-01  5.505198  
1 1 1 -4  -7  11 o 73.084  2.1575 53.340  3.1476  51.308  4.2942  55.700  4.6273  71.586  2.9993 74.583  3.1021 -2.997726      4.314977  
1 1 1 -4  -7  12 f 160.479 4.7471 259.599 15.236  260.062 21.589  259.140 21.505  160.620 6.7206 160.338 6.7062 0.2821960      9.494178  
1 1 1 -4  -7  13 o 95.478  3.9777 0.0000  0.0000  ?       ?       91.485  7.5956  ?       ?      95.478  3.9777 ?              ?         
1 1 1 -4  -7  14 o 53.076  1.5802 28.123  1.6729  29.322  2.4767  27.117  2.2687  54.112  2.2885 52.040  2.1797 2.071426       3.160470  
1 1 1 -4  -7  15 o 63.684  1.8845 40.657  2.4001  40.793  3.4110  40.525  3.3779  63.788  2.6737 63.580  2.6564 0.2088127      3.768967  
1 1 1 -4  -7  16 o 125.180 7.5278 160.389 18.847  160.389 18.847  ?       ?       125.180 7.5278 ?       ?      ?              ?         
1 1 1 -4  -7  17 o 121.450 5.1811 151.512 12.585  151.111 17.749  151.918 17.846  121.293 7.3167 121.607 7.3376 -0.3141708     10.36219  
1 1 1 -4  -7  18 o 19.349  0.7506 3.7318  0.2899  3.5034  0.3953  3.9975  0.4263  18.711  1.0564 19.987  1.0665 -1.275843      1.501122  
1 1 1 -4  -7  19 o 14.894  0.7498 2.2154  0.2229  2.4203  0.3224  2.0278  0.3085  15.552  1.0366 14.235  1.0837 1.317232       1.499657  
1 1 1 -4  -7  20 o 86.214  2.5665 75.022  4.4197  72.719  6.0653  77.628  6.4534  84.821  3.5754 87.608  3.6831 -2.787872      5.133094  
1 1 1 -4  -7  21 o 34.686  1.0934 12.063  0.7583  12.053  1.0843  12.073  1.0608  34.670  1.5638 34.702  1.5285 -0.3132629E-01 2.186714  
1 1 1 -4  -7  22 o 73.027  2.1965 54.167  3.2073  53.273  4.4754  55.112  4.5985  72.414  3.0902 73.641  3.1223 -1.227448      4.392926  
1 1 1 -4  -7  23 o 12.088  0.8766 1.4833  0.2084  1.5781  0.2766  1.3586  0.3171  12.545  1.1023 11.631  1.3634 0.9134760      1.753257  
1 1 1 -4  -7  24 o 9.9295  0.8786 1.0067  0.1712  1.2029  0.2386  0.7988  0.2456  10.948  1.0899 8.9113  1.3783 2.036316       1.757147  
1 1 1 -4  -7  25 o 32.075  1.0585 10.390  0.6788  10.077  0.9601  10.703  0.9598  31.587  1.5197 32.563  1.4737 -0.9755745     2.116934  
1 1 1 -4  -7  26 o 18.946  0.7987 3.5679  0.3003  4.0022  0.4609  3.2474  0.3959  19.932  1.1562 17.961  1.1022 1.971472       1.597431  
1 1 1 -4  -7  27 o 15.822  1.0558 0.0000  0.0000  ?       ?       2.5225  0.3341  ?       ?      15.822  1.0558 ?              ?         
1 1 1 -4  -7  28 o 17.705  1.1421 3.1690  0.4044  3.1690  0.4044  ?       ?       17.705  1.1421 ?       ?      ?              ?         
1 1 1 -4  -7  29 o 15.025  0.8002 2.2118  0.2363  2.8268  0.3761  1.8108  0.3037  16.692  1.1265 13.358  1.1368 3.334153       1.600421  
1 1 1 -4  -7  30 o 8.0848  1.3339 1.0251  0.2333  1.2568  0.2480  -0.7493 0.6865  11.100  1.1172 5.0690  2.4225 6.031453       2.667745  
1 1 1 -4  -7  31 o 8.5023  0.9979 0.7621  0.1645  0.7556  0.2187  0.7707  0.2496  8.5466  1.2792 8.4579  1.5319 0.8872414E-01  1.995781  
1 1 1 -4  -7  32 o 5.4352  2.5719 0.0000  0.0000  ?       ?       -0.5080 0.7481  ?       ?      5.4352  2.5719 ?              ?         
1 1 1 -4  -7  33 o 3.8689  1.5428 0.1006  0.1793  0.1006  0.1793  ?       ?       3.8689  1.5428 ?       ?      ?              ?         
1 1 1 -4  -7  34 f 11.558  1.2137 0.0000  0.0000  ?       ?       1.4105  0.2806  ?       ?      11.558  1.2137 ?              ?         
1 1 1 -4  -7  35 o 4.5770  1.2028 0.1938  0.1403  0.1579  0.1718  0.2655  0.2429  4.1231  1.5442 5.0310  1.8444 -0.9079366     2.405526  
1 1 1 -4  -7  36 o 6.4013  0.9361 0.2925  0.1393  -0.0333 0.1671  1.0369  0.2525  3.0400  1.3539 9.7627  1.2933 -6.722720      1.872297  
1 1 1 -4  -6  1  o 98.089  2.8827 96.312  5.6552  96.362  7.9997  96.262  7.9955  98.115  4.0767 98.064  4.0767 0.5083466E-01  5.765332  
1 1 1 -4  -6  2  o 284.437 10.250 831.443 56.427  770.076 90.199  870.901 72.327  275.171 16.390 293.703 12.313 -18.53217      20.49941  
1 1 1 -4  -6  3  o 260.065 10.948 686.618 56.936  679.474 79.662  694.077 81.405  258.704 15.396 261.425 15.569 -2.720825      21.89642  
1 1 1 -4  -6  4  o 222.314 13.184 0.0000  0.0000  ?       ?       499.642 58.621  ?       ?      222.314 13.184 ?              ?         
1 1 1 -4  -6  5  o 143.532 5.9788 206.898 17.163  206.456 24.212  207.344 24.333  143.379 8.4432 143.685 8.4674 -0.3060760     11.95760  
1 1 1 -4  -6  6  o 95.817  2.8169 91.808  5.3943  89.778  7.4588  94.034  7.8106  94.709  3.9377 96.926  4.0292 -2.216805      5.633834  
1 1 1 -4  -6  7  o 134.467 3.9714 181.132 10.679  181.834 15.233  180.453 14.976  134.721 5.6534 134.212 5.5793 0.5093231      7.942866  
1 1 1 -4  -6  8  o 183.225 5.3987 335.352 19.710  319.534 26.533  354.827 29.442  178.444 7.4347 188.005 7.8300 -9.560974      10.79737  
1 1 1 -4  -6  9  o 252.475 7.4684 642.795 37.711  639.727 53.087  645.920 53.577  251.872 10.539 253.079 10.585 -1.206802      14.93677  
1 1 1 -4  -6  10 o 230.670 6.8222 536.658 31.465  529.382 43.883  544.357 45.140  229.076 9.5782 232.264 9.7175 -3.187637      13.64444  
1 1 1 -4  -6  11 o 125.748 3.7006 158.416 9.2970  154.198 12.797  163.130 13.529  123.984 5.1609 127.513 5.3049 -3.529182      7.401139  
1 1 1 -4  -6  12 o 49.770  1.4808 24.758  1.4728  24.122  2.0335  25.459  2.1359  49.098  2.0708 50.441  2.1173 -1.342220      2.961636  
1 1 1 -4  -6  13 o 153.287 6.4130 0.0000  0.0000  ?       ?       236.874 19.661  ?       ?      153.287 6.4130 ?              ?         
1 1 1 -4  -6  14 o 43.397  1.3087 18.735  1.1301  19.933  1.7041  17.795  1.5099  44.627  1.9093 42.167  1.7904 2.459801       2.617440  
1 1 1 -4  -6  15 o 56.989  1.7033 32.438  1.9376  31.017  2.6414  34.093  2.8509  55.643  2.3735 58.334  2.4436 -2.690598      3.406548  
1 1 1 -4  -6  16 o 191.809 7.1355 385.326 26.116  393.230 32.649  371.283 43.518  195.705 8.3415 187.913 11.579 7.791565       14.27095  
1 1 1 -4  -6  17 o 49.767  1.4931 24.818  1.4859  24.916  2.1208  24.724  2.0826  49.862  2.1267 49.671  2.0964 0.1904640      2.986230  
1 1 1 -4  -6  18 o 65.660  2.7857 43.120  3.6357  40.412  4.8286  46.664  5.5249  63.317  3.8130 68.003  4.0622 -4.685707      5.571437  
1 1 1 -4  -6  19 o 92.744  2.7518 86.459  5.0897  82.817  6.8914  90.830  7.5493  90.621  3.8023 94.866  3.9789 -4.245232      5.503591  
1 1 1 -4  -6  20 o 48.305  1.4675 23.373  1.4165  22.548  1.9531  24.290  2.0574  47.407  2.0599 49.203  2.0908 -1.795418      2.935057  
1 1 1 -4  -6  21 o 71.627  2.1387 51.540  3.0524  49.009  4.1087  54.656  4.5600  69.692  2.9478 73.563  3.0994 -3.870979      4.277336  
1 1 1 -4  -6  22 o 33.781  1.0889 11.431  0.7336  11.730  1.0854  11.180  0.9952  34.183  1.5876 33.379  1.4908 0.8042259      2.177886  
1 1 1 -4  -6  23 o 30.609  1.0237 9.3801  0.6256  8.7666  0.8571  10.080  0.9153  29.541  1.4507 31.677  1.4447 -2.135548      2.047364  
1 1 1 -4  -6  24 o 26.586  1.1779 7.1157  0.6258  7.4039  0.9076  6.8544  0.8641  27.097  1.6748 26.075  1.6569 1.022495       2.355885  
1 1 1 -4  -6  25 o 22.136  0.8536 4.8987  0.3761  5.2378  0.5662  4.6308  0.5032  22.814  1.2409 21.459  1.1724 1.355238       1.707153  
1 1 1 -4  -6  26 o 18.097  1.1175 0.0000  0.0000  ?       ?       3.2966  0.4045  ?       ?      18.097  1.1175 ?              ?         
1 1 1 -4  -6  27 o 24.436  0.9090 5.8831  0.4341  6.7553  0.7095  5.3612  0.5489  25.828  1.3736 23.045  1.1909 2.783096       1.817925  
1 1 1 -4  -6  28 o 21.929  1.1854 0.0000  0.0000  ?       ?       4.8641  0.5199  ?       ?      21.929  1.1854 ?              ?         
1 1 1 -4  -6  29 o 15.819  0.8200 2.5398  0.2593  2.4445  0.3650  2.6369  0.3685  15.516  1.1763 16.122  1.1427 -0.6060066     1.639974  
1 1 1 -4  -6  31 o 3.4914  1.5043 -0.0030 0.1907  -0.0030 0.1907  ?       ?       3.4914  1.5043 ?       ?      ?              ?         
1 1 1 -4  -6  32 f 13.688  0.8598 1.9156  0.2325  2.3912  0.3557  1.5608  0.3072  15.161  1.1730 12.214  1.2575 2.947176       1.719698  
1 1 1 -4  -6  33 o 7.6365  1.3976 0.8655  0.2703  1.1271  0.2927  -0.6502 0.7046  10.273  1.4246 4.9999  2.4050 5.273247       2.795249  
1 1 1 -4  -5  1  o 119.287 3.5063 142.465 8.3584  139.164 11.545  146.100 12.116  117.840 4.8987 120.734 5.0178 -2.894203      7.012558  
1 1 1 -4  -5  2  o 92.879  2.7335 86.336  5.0748  88.027  7.3274  84.776  7.0352  93.752  3.9079 92.007  3.8232 1.744293       5.467036  
1 1 1 -4  -5  3  o 179.575 5.2964 324.237 19.019  321.138 26.641  327.459 27.161  178.705 7.4540 180.445 7.5262 -1.740372      10.59271  
1 1 1 -4  -5  4  o 215.525 6.3693 467.876 27.448  474.750 39.370  461.374 38.286  217.053 9.0691 213.996 8.9456 3.057495       12.73865  
1 1 1 -4  -5  5  o 204.170 6.0369 418.945 24.632  410.113 34.038  428.655 35.690  201.929 8.4282 206.412 8.6453 -4.483093      12.07380  
1 1 1 -4  -5  6  o 208.270 6.1836 434.917 25.709  418.435 35.077  454.047 37.789  204.036 8.5959 212.504 8.8915 -8.467682      12.36720  
1 1 1 -4  -5  7  o 296.654 12.523 896.174 74.269  881.009 103.188 912.474 106.980 294.104 17.543 299.205 17.877 -5.100891      25.04692  
1 1 1 -4  -5  8  o 328.624 13.932 1100.05 91.311  1055.28 123.680 1153.70 135.378 321.465 19.237 335.782 20.159 -14.31635      27.86456  
1 1 1 -4  -5  9  o 386.155 11.516 1515.82 88.929  1502.91 124.685 1529.19 126.872 384.510 16.214 387.801 16.358 -3.290802      23.03167  
1 1 1 -4  -5  10 o 124.600 3.6686 155.551 9.1408  153.916 12.793  157.257 13.066  123.933 5.1613 125.268 5.2150 -1.334953      7.337256  
1 1 1 -4  -5  11 o 153.289 4.5266 235.548 13.859  228.296 19.015  243.766 20.242  150.786 6.3052 155.792 6.4966 -5.005569      9.053270  
1 1 1 -4  -5  12 o 145.344 4.2841 211.531 12.421  203.064 16.849  221.610 18.383  142.184 5.9251 148.505 6.1893 -6.320770      8.568231  
1 1 1 -4  -5  13 o 45.310  1.3593 20.525  1.2310  20.038  1.7057  21.054  1.7784  44.750  1.9059 45.869  1.9385 -1.119724      2.718503  
1 1 1 -4  -5  14 o 163.196 4.8375 268.875 15.776  262.633 21.786  275.758 22.876  161.228 6.7562 165.165 6.9253 -3.936661      9.675052  
1 1 1 -4  -5  15 o 199.264 5.9650 405.059 23.771  406.667 33.763  403.479 33.475  199.646 8.4556 198.881 8.4158 0.7654114      11.92995  
1 1 1 -4  -5  16 o 111.572 3.3057 125.467 7.3757  124.421 10.346  126.549 10.518  111.102 4.6561 112.041 4.6936 -0.9391022     6.611317  
1 1 1 -4  -5  17 o 56.198  1.6737 31.657  1.8809  31.914  2.6881  31.411  2.6327  56.420  2.3822 55.976  2.3516 0.4440422      3.347399  
1 1 1 -4  -5  18 o 62.893  1.8751 39.702  2.3585  39.908  3.3549  39.501  3.3164  63.053  2.6603 62.733  2.6433 0.3205719      3.750254  
1 1 1 -4  -5  19 o 69.939  2.9744 49.307  4.1535  47.407  5.6757  51.497  6.0945  68.503  4.1427 71.375  4.2693 -2.871735      5.948893  
1 1 1 -4  -5  20 o 58.940  1.7690 34.805  2.0813  33.550  2.8393  36.263  3.0600  57.799  2.4562 60.080  2.5466 -2.281609      3.538077  
1 1 1 -4  -5  21 o 17.826  0.8262 3.1765  0.2943  3.0305  0.4064  3.3375  0.4268  17.396  1.1679 18.256  1.1689 -0.8598900     1.652393  
1 1 1 -4  -5  22 o 34.117  1.1010 11.658  0.7505  11.096  1.0355  12.280  1.0894  33.252  1.5571 34.982  1.5570 -1.729691      2.202047  
1 1 1 -4  -5  23 o 44.781  1.3923 20.079  1.2384  21.324  1.8859  19.136  1.6420  45.978  2.0509 43.585  1.8837 2.393604       2.784668  
1 1 1 -4  -5  24 o 39.203  1.5285 15.450  1.1542  15.110  1.4422  16.055  1.9250  38.676  1.8644 39.730  2.4226 -1.053841      3.056953  
1 1 1 -4  -5  25 o 10.183  1.1572 1.0933  0.2205  1.1900  0.2840  0.9464  0.3501  10.872  1.3061 9.4952  1.9105 1.376365       2.314304  
1 1 1 -4  -5  26 o 12.700  1.2908 0.0000  0.0000  ?       ?       1.6266  0.3279  ?       ?      12.700  1.2908 ?              ?         
1 1 1 -4  -5  28 o 24.717  1.6468 6.4009  0.5902  6.3316  1.4732  6.4141  0.6442  24.274  3.0345 25.160  1.2802 -0.8859138     3.293512  
1 1 1 -4  -5  29 o 6.2565  1.2968 0.4119  0.1948  0.6410  0.2549  0.0901  0.3021  7.7406  1.6931 4.7725  1.9647 2.968055       2.593581  
1 1 1 -4  -5  30 f 3.8179  1.2227 -0.1297 0.1994  -0.0398 0.2511  -0.2832 0.3282  3.8716  1.6972 3.7641  1.7605 0.1075246      2.445372  
1 1 1 -4  -5  31 f 9.1976  1.0223 0.8640  0.1881  0.8640  0.1881  ?       ?       9.1976  1.0223 ?       ?      ?              ?         
1 1 1 -4  -5  33 o 4.6365  1.5527 -0.1575 0.2588  -0.1476 0.2779  -0.2228 0.7110  3.6341  1.6681 5.6389  2.6194 -2.004809      3.105397  
1 1 1 -4  -5  34 o 4.7384  1.5853 -0.1873 0.1773  -0.2333 0.1834  0.4745  0.6961  2.5820  1.2383 6.8948  2.9188 -4.312777      3.170593  
1 1 1 -4  -5  35 o 4.8386  1.2788 0.2367  0.1624  0.2726  0.1935  0.1513  0.2984  4.9702  1.6585 4.7069  1.9469 0.2633085      2.557550  
1 1 1 -4  -5  36 o 8.2658  1.1635 0.8121  0.1786  0.8606  0.2215  0.7221  0.3017  8.9194  1.2419 7.6121  1.9678 1.307276       2.326965  
1 1 1 -4  -4  1  o 33.191  1.3930 0.0000  0.0000  ?       ?       11.019  0.9247  ?       ?      33.191  1.3930 ?              ?         
1 1 1 -4  -4  2  o 49.001  1.4413 23.935  1.4084  22.913  1.9061  25.164  2.0900  47.854  1.9916 50.148  2.0839 -2.294037      2.882546  
1 1 1 -4  -4  3  o 117.794 3.4687 138.543 8.1389  131.869 10.936  146.829 12.185  114.641 4.7697 120.946 5.0375 -6.304588      6.937341  
1 1 1 -4  -4  4  o 141.309 4.1682 200.644 11.778  202.730 16.842  198.648 16.478  142.023 5.9292 140.594 5.8601 1.428986       8.336456  
1 1 1 -4  -4  5  o 126.233 3.7197 159.852 9.3886  157.461 13.098  162.378 13.465  125.266 5.2281 127.201 5.2927 -1.935135      7.439418  
1 1 1 -4  -4  6  o 147.368 4.3489 217.855 12.812  214.024 17.791  221.981 18.464  146.029 6.0916 148.708 6.2083 -2.679169      8.697717  
1 1 1 -4  -4  7  o 161.897 4.7793 262.985 15.475  261.462 21.831  264.524 21.940  161.426 6.7619 162.369 6.7561 -0.9428253     9.558656  
1 1 1 -4  -4  8  o 516.792 15.643 2736.77 161.094 2608.95 216.956 2893.85 240.503 503.795 21.532 529.790 22.698 -25.99530      31.28630  
1 1 1 -4  -4  9  f 197.870 8.2718 394.162 32.704  404.684 47.495  384.675 45.099  200.357 11.853 195.382 11.541 4.975098       16.54351  
1 1 1 -4  -4  10 o 277.393 8.2259 776.440 45.632  769.535 64.050  783.558 65.029  276.148 11.597 278.637 11.669 -2.489075      16.45178  
1 1 1 -4  -4  11 o 70.363  2.0803 49.514  2.9258  50.516  4.2236  48.590  4.0570  71.046  2.9724 69.680  2.9112 1.366066       4.160538  
1 1 1 -4  -4  12 o 204.354 6.0420 420.387 24.659  407.648 33.800  434.883 36.054  201.078 8.4047 207.629 8.6823 -6.551483      12.08395  
1 1 1 -4  -4  13 o 44.610  1.3596 19.891  1.2124  19.306  1.6797  20.528  1.7516  43.926  1.9120 45.294  1.9336 -1.368294      2.719295  
1 1 1 -4  -4  14 o 86.472  2.5526 74.967  4.4140  74.217  6.1818  75.747  6.3048  86.031  3.5927 86.912  3.6271 -0.8802872     5.105273  
1 1 1 -4  -4  15 o 61.340  1.8255 37.666  2.2385  36.834  3.1092  38.561  3.2255  60.638  2.5637 62.043  2.5994 -1.404331      3.651012  
1 1 1 -4  -4  16 o 134.910 4.0061 184.084 10.809  183.114 15.208  185.075 15.366  134.555 5.6511 135.266 5.6799 -0.7108612     8.012213  
1 1 1 -4  -4  17 o 86.752  2.5698 75.685  4.4586  75.118  6.2690  76.266  6.3424  86.424  3.6269 87.080  3.6417 -0.6556931     5.139665  
1 1 1 -4  -4  18 o 102.602 3.0478 106.262 6.2525  104.710 8.7193  107.905 8.9707  101.838 4.2810 103.366 4.3393 -1.528816      6.095604  
1 1 1 -4  -4  19 o 96.286  4.0982 94.480  7.8861  92.135  10.900  97.056  11.424  95.054  5.7334 97.518  5.8574 -2.464409      8.196401  
1 1 1 -4  -4  20 o 71.641  3.0503 51.889  4.3660  50.247  6.0097  53.724  6.3534  70.452  4.2651 72.829  4.3619 -2.376686      6.100584  
1 1 1 -4  -4  21 o 36.984  1.1770 13.717  0.8701  13.668  1.2512  13.763  1.2108  36.918  1.6946 37.050  1.6340 -0.1324577     2.354052  
1 1 1 -4  -4  22 o 36.230  1.1729 12.961  0.8375  14.415  1.3256  11.996  1.0805  37.885  1.7495 34.576  1.5625 3.309582       2.345704  
1 1 1 -4  -4  23 o 32.766  1.0870 10.791  0.7121  10.445  1.0074  11.136  1.0066  32.239  1.5624 33.294  1.5117 -1.054886      2.174014  
1 1 1 -4  -4  24 o 12.870  1.2453 1.6639  0.3206  1.6639  0.3206  ?       ?       12.870  1.2453 ?       ?      ?              ?         
1 1 1 -4  -4  25 o 42.788  1.8566 18.800  1.5876  18.492  2.1969  19.137  2.2969  42.437  2.5884 43.139  2.6622 -0.7017136     3.713111  
1 1 1 -4  -4  26 o 14.121  0.9427 1.9779  0.2637  1.7701  0.3451  2.2697  0.4089  13.247  1.3024 14.995  1.3634 -1.747426      1.885478  
1 1 1 -4  -4  27 o 20.628  1.3309 4.3056  0.5491  4.3056  0.5491  ?       ?       20.628  1.3309 ?       ?      ?              ?         
1 1 1 -4  -4  28 o 8.7364  1.8588 0.0000  0.0000  ?       ?       0.8132  0.3151  ?       ?      8.7364  1.8588 ?              ?         
1 1 1 -4  -4  29 o 5.0436  1.3237 0.1295  0.2085  0.4093  0.2755  -0.2455 0.3189  6.2709  1.9725 3.8163  1.7656 2.454628       2.647318  
1 1 1 -4  -4  30 o 10.818  1.2593 1.5668  0.2184  1.9899  0.2637  0.6424  0.3898  14.008  0.9414 7.6277  2.3361 6.380147       2.518615  
1 1 1 -4  -4  31 o 9.5387  1.0292 0.9303  0.1964  0.9303  0.1964  ?       ?       9.5387  1.0292 ?       ?      ?              ?         
1 1 1 -4  -4  32 f 12.624  0.9215 1.8173  0.2106  2.2488  0.2717  1.1672  0.3335  14.819  0.9167 10.429  1.5989 4.389900       1.843055  
1 1 1 -4  -4  33 o 5.2322  1.3175 0.1246  0.2080  -0.2264 0.2758  0.5876  0.3168  3.4092  1.5985 7.0552  2.0948 -3.645948      2.635033  
1 1 1 -4  -4  34 o 7.7390  1.9737 0.0746  0.3076  -0.2020 0.3276  2.1267  0.8923  3.8120  1.7736 11.666  3.5266 -7.854009      3.947448  
1 1 1 -4  -4  35 o 4.8487  1.7305 0.2457  0.2126  0.2457  0.2126  ?       ?       4.8487  1.7305 ?       ?      ?              ?         
1 1 1 -4  -4  36 o 8.7567  1.2227 0.8285  0.2141  0.8285  0.2141  ?       ?       8.7567  1.2227 ?       ?      ?              ?         
1 1 1 -4  -3  1  o 180.563 7.5851 330.296 27.392  329.814 38.677  330.782 38.798  180.432 10.718 180.693 10.736 -0.2606812     15.17021  
1 1 1 -4  -3  2  o 225.954 9.5609 520.237 43.182  531.107 62.340  510.211 59.872  228.176 13.661 223.732 13.380 4.444122       19.12176  
1 1 1 -4  -3  3  f 184.689 7.7614 345.559 28.660  340.705 39.944  350.710 41.146  183.372 10.892 186.007 11.060 -2.634735      15.52278  
1 1 1 -4  -3  4  o 116.845 3.4437 136.847 8.0438  134.170 11.171  139.728 11.592  115.662 4.8292 118.027 4.9106 -2.365288      6.887332  
1 1 1 -4  -3  5  o 157.380 4.6477 249.238 14.629  248.111 20.615  250.380 20.762  157.023 6.5643 157.737 6.5813 -0.7136993     9.295333  
1 1 1 -4  -3  6  o 186.125 5.5093 349.113 20.500  342.868 28.499  355.810 29.510  184.414 7.7269 187.837 7.8551 -3.422653      11.01852  
1 1 1 -4  -3  7  o 155.034 4.5843 241.334 14.214  241.388 20.162  241.280 20.042  155.049 6.5019 155.018 6.4644 0.3106689E-01  9.168573  
1 1 1 -4  -3  8  o 145.680 4.2848 212.743 12.483  214.141 17.770  211.382 17.540  146.151 6.0794 145.209 6.0396 0.9420929      8.569508  
1 1 1 -4  -3  9  o 271.943 8.0386 745.026 43.721  743.954 61.720  746.107 61.941  271.749 11.356 272.138 11.380 -0.3887024     16.07714  
1 1 1 -4  -3  10 o 379.969 16.293 1485.39 123.434 1420.75 166.843 1563.55 183.463 371.166 22.476 388.771 23.595 -17.60480      32.58659  
1 1 1 -4  -3  11 o 130.567 3.8449 170.655 10.030  166.073 13.805  175.776 14.596  128.718 5.3626 132.416 5.5113 -3.697830      7.689752  
1 1 1 -4  -3  12 o 326.373 9.7689 1085.08 63.653  1048.66 86.964  1127.12 93.422  320.607 13.562 332.138 14.064 -11.53067      19.53781  
1 1 1 -4  -3  13 o 146.174 4.3328 213.960 12.628  204.607 17.071  225.264 18.767  142.678 5.9824 149.670 6.2693 -6.991943      8.665633  
1 1 1 -4  -3  14 o 78.263  2.3288 61.339  3.6437  59.854  5.0626  62.936  5.2482  77.282  3.2755 79.245  3.3114 -1.963097      4.657680  
1 1 1 -4  -3  15 o 158.987 4.7194 255.456 14.999  260.568 21.636  250.727 20.811  160.499 6.7402 157.474 6.6077 3.024994       9.438889  
1 1 1 -4  -3  16 o 110.598 3.2828 123.233 7.2613  122.334 10.215  124.152 10.324  110.192 4.6352 111.005 4.6500 -0.8129196     6.565688  
1 1 1 -4  -3  17 o 36.748  1.1640 13.195  0.8421  11.783  1.0808  15.377  1.3435  34.308  1.5752 39.189  1.7141 -4.880787      2.327951  
1 1 1 -4  -3  18 o 28.185  0.9872 7.8743  0.5505  8.4610  0.8547  7.4584  0.7196  29.071  1.4700 27.298  1.3181 1.773691       1.974463  
1 1 1 -4  -3  19 o 32.519  1.1026 10.518  0.7107  11.112  1.0922  10.082  0.9359  33.307  1.6396 31.731  1.4748 1.575930       2.205231  
1 1 1 -4  -3  20 o 56.204  2.4356 31.835  2.7357  31.957  3.9508  31.723  3.7919  56.299  3.5088 56.109  3.3790 0.1898651      4.871258  
1 1 1 -4  -3  21 o 56.236  1.7170 31.538  1.9210  29.276  2.5613  34.447  2.9042  53.958  2.3735 58.514  2.4817 -4.556446      3.433942  
1 1 1 -4  -3  22 o 49.077  1.5166 24.222  1.4880  23.406  2.0717  25.091  2.1386  48.223  2.1480 49.930  2.1416 -1.706516      3.033184  
1 1 1 -4  -3  23 o 37.354  1.2315 13.911  0.9157  12.542  1.2284  15.623  1.3740  35.306  1.7396 39.403  1.7435 -4.097103      2.462909  
1 1 1 -4  -3  24 o 28.390  1.3975 0.0000  0.0000  ?       ?       8.1058  0.7935  ?       ?      28.390  1.3975 ?              ?         
1 1 1 -4  -3  25 o 51.429  2.2474 27.531  2.3115  27.487  3.2538  27.576  3.2844  51.396  3.1654 51.462  3.1911 -0.6654739E-01 4.494770  
1 1 1 -4  -3  26 f 25.216  1.0467 6.4733  0.5237  6.0114  0.7734  6.8643  0.7116  24.359  1.5875 26.074  1.3646 -1.714975      2.093374  
1 1 1 -4  -3  28 o 8.5802  1.1255 0.6012  0.1685  0.4371  0.1909  1.1794  0.3585  6.4247  1.5099 10.736  1.6695 -4.311047      2.250979  
1 1 1 -4  -3  29 o 15.417  0.8085 2.3024  0.2283  2.1518  0.2690  2.6897  0.4315  14.598  0.9214 16.235  1.3287 -1.637768      1.616960  
1 1 1 -4  -3  30 o 11.575  1.0242 1.3624  0.2371  1.3624  0.2371  ?       ?       11.575  1.0242 ?       ?      ?              ?         
1 1 1 -4  -3  31 o 4.7946  1.3010 0.1913  0.1619  0.2168  0.1865  0.1131  0.3265  4.6944  1.6261 4.8948  2.0313 -0.2004075     2.602001  
1 1 1 -4  -3  32 o 5.0379  1.7357 0.2600  0.2122  0.2600  0.2122  ?       ?       5.0379  1.7357 ?       ?      ?              ?         
1 1 1 -4  -3  33 o 14.067  1.4439 2.1170  0.4062  2.1170  0.4062  ?       ?       14.067  1.4439 ?       ?      ?              ?         
1 1 1 -4  -3  34 o 9.0764  1.9421 0.4953  0.3027  0.2149  0.3234  2.4736  0.8592  5.1187  2.0597 13.034  3.2930 -7.915351      3.884126  
1 1 1 -4  -3  35 o 3.7053  1.1192 -0.1161 0.1851  0.2017  0.2194  -0.9014 0.3449  4.6103  1.7411 2.8003  1.4067 1.810060       2.238369  
1 1 1 -4  -2  1  o 232.007 6.8641 542.230 31.850  540.503 44.917  543.977 45.170  231.637 9.6956 232.376 9.7191 -0.7390442     13.72828  
1 1 1 -4  -2  2  o 226.494 6.6993 515.437 30.300  498.298 41.480  535.046 44.368  222.490 9.3217 230.498 9.6245 -8.007935      13.39867  
1 1 1 -4  -2  3  o 89.194  2.6231 79.558  4.6756  77.631  6.4566  81.683  6.7796  88.061  3.6660 90.327  3.7528 -2.266525      5.246259  
1 1 1 -4  -2  4  o 152.249 6.3606 233.499 19.366  235.259 27.584  231.789 27.197  152.810 9.0256 151.687 8.9648 1.123306       12.72116  
1 1 1 -4  -2  5  o 180.279 6.5735 325.867 22.120  321.605 26.762  335.058 39.299  178.749 7.4860 181.810 10.808 -3.060211      13.14701  
1 1 1 -4  -2  6  o 123.584 3.6579 153.319 9.0400  154.146 12.901  152.520 12.671  123.909 5.2059 123.260 5.1400 0.6491394      7.315788  
1 1 1 -4  -2  7  o 240.999 7.1619 588.027 34.519  591.866 49.095  584.274 48.543  241.769 10.153 240.228 10.104 1.540924       14.32374  
1 1 1 -4  -2  8  o 181.223 5.3406 329.872 19.356  328.139 27.240  331.639 27.510  180.745 7.5354 181.702 7.5702 -0.9577637     10.68126  
1 1 1 -4  -2  9  o 260.921 7.7033 685.348 40.187  675.759 56.007  695.524 57.697  259.055 10.810 262.787 10.978 -3.732758      15.40668  
1 1 1 -4  -2  10 o 281.423 10.279 796.412 53.946  786.764 65.239  817.273 95.927  279.365 11.676 283.481 16.919 -4.116425      20.55732  
1 1 1 -4  -2  11 o 99.176  4.1269 98.527  8.1799  100.848 11.844  96.411  11.311  100.289 5.9047 98.064  5.7672 2.225151       8.253894  
1 1 1 -4  -2  12 o 110.735 3.2663 122.900 7.2339  122.867 10.236  122.933 10.225  110.720 4.6225 110.750 4.6161 -0.3031921E-01 6.532627  
1 1 1 -4  -2  13 o 290.185 8.6886 858.680 50.386  838.770 69.611  880.592 73.025  286.726 12.139 293.644 12.434 -6.917725      17.37711  
1 1 1 -4  -2  14 o 131.196 3.8740 173.128 10.165  174.214 14.464  172.069 14.287  131.600 5.4955 130.792 5.4618 0.8076630      7.748019  
1 1 1 -4  -2  15 o 91.146  2.7032 83.355  4.9263  84.401  7.0652  82.365  6.8725  91.699  3.8524 90.592  3.7931 1.107452       5.406331  
1 1 1 -4  -2  16 o 89.496  2.6482 80.347  4.7334  83.006  6.9166  78.005  6.4918  90.879  3.8054 88.113  3.6838 2.766335       5.296348  
1 1 1 -4  -2  17 o 45.606  1.4009 20.747  1.2723  21.726  1.9058  19.959  1.7089  46.570  2.0461 44.641  1.9141 1.929127       2.801837  
1 1 1 -4  -2  18 o 67.466  2.0165 45.514  2.7112  47.955  4.0442  43.521  3.6538  69.095  2.9265 65.838  2.7749 3.257240       4.032936  
1 1 1 -4  -2  19 o 16.539  1.0477 2.4897  0.3269  4.1467  0.5577  1.6222  0.4035  20.352  1.3701 12.727  1.5854 7.625019       2.095394  
1 1 1 -4  -2  20 o 42.495  1.9598 18.001  1.6586  16.192  2.2332  20.226  2.4768  40.134  2.7822 44.857  2.7608 -4.723305      3.919499  
1 1 1 -4  -2  21 o 32.023  1.0981 10.099  0.6967  8.9435  0.9131  11.709  1.0779  29.871  1.5285 34.176  1.5770 -4.304777      2.196187  
1 1 1 -4  -2  22 o 33.575  1.1327 11.297  0.7599  10.668  1.0525  11.982  1.0983  32.599  1.6143 34.551  1.5895 -1.951393      2.265444  
1 1 1 -4  -2  23 o 33.235  1.1684 11.137  0.7744  10.632  1.1221  11.597  1.0701  32.504  1.7261 33.965  1.5753 -1.460522      2.336872  
1 1 1 -4  -2  24 o 18.534  1.3460 0.0000  0.0000  ?       ?       3.4534  0.4989  ?       ?      18.534  1.3460 ?              ?         
1 1 1 -4  -2  25 o 33.385  1.5062 11.359  1.0055  11.666  1.4240  11.053  1.4199  33.843  2.1038 32.927  2.1562 0.9165077      3.012488  
1 1 1 -4  -2  26 o 34.549  1.3636 11.903  0.8848  12.989  1.5732  11.400  1.0700  35.567  2.2116 33.531  1.5956 2.036049       2.727109  
1 1 1 -4  -2  27 o 21.660  0.8413 4.7226  0.3535  4.6764  0.4474  4.7994  0.5767  21.545  1.0383 21.776  1.3241 -0.2310162     1.682656  
1 1 1 -4  -2  28 o 18.595  0.9864 3.4876  0.3668  3.4876  0.3668  ?       ?       18.595  0.9864 ?       ?      ?              ?         
1 1 1 -4  -2  29 o 5.4440  1.6906 0.3069  0.2032  0.3069  0.2032  ?       ?       5.4440  1.6906 ?       ?      ?              ?         
1 1 1 -4  -2  30 o 5.8825  0.9920 0.3680  0.1834  0.7612  0.2118  -0.8100 0.3666  8.6203  1.2287 3.1448  1.5577 5.475523       1.983985  
1 1 1 -4  -2  31 o 8.5974  1.2882 0.9183  0.1965  1.0486  0.2308  0.5744  0.3749  10.080  1.1447 7.1147  2.3082 2.965305       2.576444  
1 1 1 -4  -2  32 o 5.3418  1.2730 -0.1194 0.1882  -0.4275 0.2180  0.7810  0.3727  2.5191  1.2409 8.1645  2.2232 -5.645400      2.546062  
1 1 1 -4  -2  33 o 17.596  1.4285 3.3094  0.5027  3.3094  0.5027  ?       ?       17.596  1.4285 ?       ?      ?              ?         
1 1 1 -4  -2  34 o 9.6769  1.4632 1.5353  0.3657  2.1541  0.4168  -0.5354 0.7624  14.088  1.4792 5.2654  2.5251 8.822998       2.926459  
1 1 1 -4  -2  35 o 6.0392  1.0421 0.4019  0.2017  0.8543  0.2402  -0.6795 0.3713  8.8686  1.3541 3.2097  1.5845 5.658896       2.084285  
1 1 1 -4  -1  1  o 245.623 7.2666 607.357 35.695  603.124 50.217  611.680 50.749  244.761 10.258 246.485 10.295 -1.724030      14.53314  
1 1 1 -4  -1  2  o 413.811 12.390 1744.12 102.465 1701.12 141.543 1791.47 148.525 408.549 17.323 419.074 17.721 -10.52554      24.78094  
1 1 1 -4  -1  3  o 73.735  2.1727 54.108  3.1909  51.346  4.2841  57.549  4.7819  71.634  2.9903 75.836  3.1528 -4.201393      4.345346  
1 1 1 -4  -1  4  o 117.441 3.4535 138.125 8.1094  140.141 11.632  136.219 11.312  118.273 4.9173 116.608 4.8504 1.664177       6.906917  
1 1 1 -4  -1  5  o 206.449 8.6748 431.971 35.790  443.086 51.868  421.868 49.448  208.947 12.412 203.951 12.122 4.995453       17.34956  
1 1 1 -4  -1  6  o 233.241 6.9357 550.979 32.348  556.769 46.251  545.434 45.260  234.423 9.8649 232.059 9.7519 2.364151       13.87136  
1 1 1 -4  -1  7  f 99.637  2.9539 99.448  5.8833  101.357 8.4875  97.681  8.1625  100.554 4.2204 98.719  4.1342 1.835472       5.907894  
1 1 1 -4  -1  8  o 167.012 4.9290 280.033 16.461  283.041 23.550  277.159 23.018  167.885 7.0137 166.140 6.9272 1.745026       9.857965  
1 1 1 -4  -1  9  o 172.657 5.0831 299.046 17.553  299.003 24.836  299.089 24.811  172.645 7.1928 172.670 7.1844 -0.2522278E-01 10.16621  
1 1 1 -4  -1  10 o 251.938 7.4357 638.643 37.458  630.231 52.297  647.504 53.676  250.245 10.449 253.630 10.582 -3.385590      14.87134  
1 1 1 -4  -1  11 f 17.922  1.2901 2.9504  0.4357  4.9206  0.7316  1.8677  0.5423  22.180  1.6492 13.664  1.9844 8.515730       2.580284  
1 1 1 -4  -1  12 o 136.505 4.8995 189.302 12.839  179.832 21.105  194.865 16.176  133.663 7.8950 139.347 5.8041 -5.683624      9.798927  
1 1 1 -4  -1  13 o 266.461 7.9526 722.282 42.377  716.569 59.434  728.189 60.439  265.409 11.197 267.512 11.296 -2.102753      15.90519  
1 1 1 -4  -1  14 o 74.434  2.2078 55.509  3.2866  55.770  4.6761  55.254  4.6204  74.607  3.1338 74.262  3.1109 0.3451767      4.415701  
1 1 1 -4  -1  15 o 126.260 4.6327 158.101 10.736  153.645 12.768  168.860 19.839  123.537 5.1675 128.984 7.6904 -5.447342      9.265321  
1 1 1 -4  -1  16 o 75.776  2.2563 57.623  3.4191  57.848  4.8715  57.405  4.8000  75.921  3.2083 75.632  3.1733 0.2885895      4.512539  
1 1 1 -4  -1  17 o 124.298 3.6957 156.233 9.1829  159.103 13.234  153.568 12.753  125.385 5.2772 123.212 5.1752 2.172386       7.391306  
1 1 1 -4  -1  18 o 6.2379  2.3351 0.2892  0.3927  0.2892  0.3927  ?       ?       6.2379  2.3351 ?       ?      ?              ?         
1 1 1 -4  -1  19 o 48.408  1.4830 23.488  1.4351  23.707  2.0668  23.283  1.9942  48.624  2.1252 48.191  2.0690 0.4329338      2.966056  
1 1 1 -4  -1  20 o 100.539 4.3109 103.739 8.6659  101.897 12.086  105.689 12.433  99.634  6.0650 101.444 6.1278 -1.809708      8.621707  
1 1 1 -4  -1  21 o 70.609  2.1271 50.041  2.9918  47.374  4.0190  53.356  4.4807  68.526  2.9324 72.691  3.0820 -4.164772      4.254178  
1 1 1 -4  -1  22 o 35.896  1.2372 12.943  0.8847  12.988  1.3118  12.905  1.1982  35.946  1.8246 35.845  1.6713 0.1010666      2.474351  
1 1 1 -4  -1  23 o 36.983  1.1634 13.590  0.8547  15.311  1.3040  12.293  1.1317  39.008  1.6715 34.959  1.6186 4.048599       2.326719  
1 1 1 -4  -1  24 o 19.908  0.8608 3.9776  0.3232  3.9696  0.3959  3.9935  0.5598  19.893  0.9951 19.923  1.4049 -0.2963448E-01 1.721621  
1 1 1 -4  -1  25 o 13.667  1.5049 2.1120  0.3676  2.8907  0.4957  1.1602  0.5480  16.922  1.4646 10.413  2.6295 6.509151       3.009869  
1 1 1 -4  -1  26 o 11.782  1.7259 1.4127  0.4067  1.4127  0.4067  ?       ?       11.782  1.7259 ?       ?      ?              ?         
1 1 1 -4  -1  27 f 12.185  1.8198 0.0000  0.0000  ?       ?       1.5210  0.4435  ?       ?      12.185  1.8198 ?              ?         
1 1 1 -4  -1  28 o 21.300  0.8461 4.2288  0.3311  3.7319  0.3881  5.5591  0.6350  19.226  1.0092 23.375  1.3583 -4.148773      1.692183  
1 1 1 -4  -1  29 o 12.585  1.1308 1.8181  0.2401  2.0827  0.2923  1.2690  0.4211  14.336  1.0195 10.834  2.0187 3.502197       2.261523  
1 1 1 -4  -1  30 o 13.573  1.5997 0.0000  0.0000  ?       ?       1.9186  0.4342  ?       ?      13.573  1.5997 ?              ?         
1 1 1 -4  -1  31 o 8.2237  1.2974 0.8785  0.2114  1.1179  0.2554  0.3576  0.3767  10.375  1.2307 6.0728  2.2844 4.301678       2.594803  
1 1 1 -4  -1  32 o 8.9571  1.3180 0.9342  0.2062  0.9827  0.2409  0.8010  0.3992  9.7081  1.2407 8.2061  2.3258 1.501929       2.636015  
1 1 1 -4  -1  33 o 12.127  1.2381 1.6798  0.2828  1.9653  0.3827  1.3366  0.4196  13.555  1.4118 10.699  2.0343 2.855815       2.476193  
1 1 1 -4  -1  34 o 11.879  1.8896 1.9715  0.3733  2.0500  0.4164  1.6499  0.8423  13.682  1.5217 10.077  3.4593 3.604913       3.779224  
1 1 1 -4  -1  35 o 5.8452  1.2255 0.4206  0.2082  0.7221  0.2480  -0.2990 0.3831  7.8526  1.6333 3.8377  1.8275 4.014917       2.451005  
1 1 1 -4  0   1  o 329.228 9.7724 1095.90 64.341  1104.90 91.756  1087.19 90.246  330.542 13.880 327.914 13.761 2.628815       19.54479  
1 1 1 -4  0   2  o 224.092 9.3907 0.0000  0.0000  ?       ?       504.782 42.087  ?       ?      224.092 9.3907 ?              ?         
1 1 1 -4  0   3  o 356.550 10.633 1289.17 75.824  1285.22 107.136 1293.13 107.326 356.000 15.047 357.101 15.027 -1.101166      21.26598  
1 1 1 -4  0   5  o 159.615 6.6862 252.375 21.051  283.020 33.248  231.870 27.197  167.499 9.9247 151.731 8.9622 15.76781       13.37239  
1 1 1 -4  0   6  o 57.725  2.4193 32.955  2.7659  36.289  4.2873  30.577  3.6200  60.191  3.5614 55.258  3.2756 4.932911       4.838650  
1 1 1 -4  0   7  o 173.025 5.1238 301.522 17.728  304.228 25.322  298.922 24.829  173.779 7.2857 172.270 7.2064 1.508438       10.24760  
1 1 1 -4  0   8  o 92.920  2.7622 86.396  5.1302  88.077  7.4092  84.848  7.1105  93.786  3.9500 92.054  3.8622 1.732353       5.524418  
1 1 1 -4  0   9  o 89.568  2.6430 80.282  4.7340  80.991  6.7555  79.598  6.6359  89.956  3.7549 89.180  3.7205 0.7762375      5.285945  
1 1 1 -4  0   10 o 259.197 7.6518 676.459 39.666  678.413 56.258  674.527 55.935  259.566 10.837 258.827 10.805 0.7393799      15.30355  
1 1 1 -4  0   11 o 272.463 11.531 757.316 62.818  746.438 87.536  768.866 90.199  270.489 16.181 274.438 16.433 -3.948273      23.06258  
1 1 1 -4  0   12 o 221.738 9.3165 0.0000  0.0000  ?       ?       496.281 41.316  ?       ?      221.738 9.3165 ?              ?         
1 1 1 -4  0   13 o 78.409  2.3262 61.196  3.6299  65.253  5.4702  58.003  4.8521  80.713  3.3887 76.105  3.1877 4.608566       4.652389  
1 1 1 -4  0   14 o 213.373 6.3668 462.764 27.164  468.603 38.911  457.213 37.939  214.662 9.0634 212.083 8.9443 2.578873       12.73362  
1 1 1 -4  0   16 o 57.508  1.7332 33.048  1.9884  34.425  2.9405  31.887  2.6989  58.606  2.5087 56.411  2.3922 2.195229       3.466464  
1 1 1 -4  0   17 o 68.132  2.0352 46.489  2.7680  48.207  4.0662  45.004  3.7787  69.298  2.9339 66.966  2.8214 2.331940       4.070354  
1 1 1 -4  0   18 o 30.808  1.0905 9.4602  0.6691  9.9597  1.0020  9.0581  0.8990  31.538  1.5885 30.079  1.4945 1.458996       2.181011  
1 1 1 -4  0   19 o 59.286  1.8014 35.246  2.1332  35.959  3.1093  34.612  2.9322  59.847  2.5977 58.724  2.4966 1.122845       3.602890  
1 1 1 -4  0   20 o 52.065  2.2184 26.790  2.2712  24.639  2.9117  30.133  3.6297  49.471  2.9428 54.659  3.3203 -5.188271      4.436749  
1 1 1 -4  0   21 o 66.547  1.9864 44.611  2.6410  43.646  3.6372  45.688  3.8410  65.795  2.7640 67.299  2.8537 -1.503311      3.972862  
1 1 1 -4  0   22 o 43.973  1.3507 19.449  1.1867  19.324  1.6403  19.585  1.7189  43.831  1.8712 44.115  1.9482 -0.2836113     2.701316  
1 1 1 -4  0   23 o 49.305  1.5010 24.497  1.4752  23.685  1.9925  25.482  2.1945  48.420  2.0575 50.190  2.1862 -1.770016      3.002092  
1 1 1 -4  0   24 o 4.3107  1.3362 -0.0104 0.1934  0.0856  0.2122  -0.4821 0.4702  4.1805  1.6740 4.4409  2.0830 -0.2603235     2.672337  
1 1 1 -4  0   25 o 26.041  1.3138 6.7617  0.6719  6.2526  0.8592  7.5628  1.0779  24.831  1.7301 27.251  1.9776 -2.420122      2.627635  
1 1 1 -4  0   26 f 9.9003  2.3510 0.0000  0.0000  ?       ?       1.0535  0.4592  ?       ?      9.9003  2.3510 ?              ?         
1 1 1 -4  0   27 o 11.339  1.2046 1.2613  0.2250  1.2002  0.2550  1.4762  0.4783  10.896  1.1699 11.781  2.1061 -0.8844118     2.409220  
1 1 1 -4  0   28 o 15.642  0.9250 2.2557  0.2527  2.0406  0.2877  2.9818  0.5287  14.214  1.0121 17.070  1.5485 -2.855565      1.849943  
1 1 1 -4  0   29 o 9.8047  1.6969 1.1006  0.2275  1.1218  0.2397  0.9076  0.7222  10.497  1.1418 9.1119  3.1959 1.385534       3.393708  
1 1 1 -4  0   32 o 3.1244  1.4678 -0.2185 0.2365  -0.2185 0.2365  ?       ?       3.1244  1.4678 ?       ?      ?              ?         
1 1 1 -4  0   33 o 7.9987  1.4230 0.9462  0.3230  1.3667  0.3570  -0.9520 0.7585  11.181  1.5965 4.8168  2.3561 6.363757       2.846052  
1 1 1 -4  0   34 o 5.2255  2.2332 0.0000  0.0000  ?       ?       0.1798  0.4143  ?       ?      5.2255  2.2332 ?              ?         
1 1 1 -4  0   35 o 10.006  1.3080 0.9425  0.2302  0.6627  0.2620  1.8887  0.4817  7.4209  1.7845 12.592  1.9129 -5.170702      2.616009  
1 1 1 -4  1   1  o 290.285 8.5944 849.705 49.896  850.621 70.695  848.796 70.435  290.438 12.170 290.133 12.138 0.3054199      17.18886  
1 1 1 -4  1   3  o 376.802 11.233 1441.67 84.650  1452.88 120.589 1430.79 118.856 378.226 15.941 375.379 15.831 2.847198       22.46689  
1 1 1 -4  1   4  o 397.559 11.905 1611.86 94.652  1620.25 134.596 1603.65 133.132 398.560 16.885 396.558 16.786 2.002136       23.80932  
1 1 1 -4  1   5  o 205.794 8.6560 427.359 35.498  451.235 52.982  407.911 47.818  210.913 12.560 200.675 11.914 10.23820       17.31203  
1 1 1 -4  1   6  o 233.994 9.9666 560.008 46.503  588.308 69.045  536.512 62.913  239.238 14.430 228.749 13.752 10.48901       19.93319  
1 1 1 -4  1   7  o 128.502 3.8086 165.430 9.7716  171.240 14.330  160.381 13.359  130.598 5.4865 126.407 5.2840 4.190483       7.617255  
1 1 1 -4  1   8  o 319.601 9.5174 1032.49 60.658  1084.55 90.018  989.188 82.095  326.846 13.771 312.356 13.141 14.49039       19.03481  
1 1 1 -4  1   9  o 144.256 4.2438 208.296 12.232  213.922 17.767  203.227 16.866  146.101 6.0805 142.410 5.9217 3.691040       8.487588  
1 1 1 -4  1   10 o 192.249 5.6859 370.015 21.812  385.644 32.186  356.741 29.661  195.976 8.2116 188.521 7.8669 7.455139       11.37181  
1 1 1 -4  1   11 f 370.084 15.997 1427.28 118.383 1442.53 169.264 1412.68 165.633 371.931 22.755 368.238 22.490 3.693512       31.99335  
1 1 1 -4  1   12 o 268.495 11.298 0.0000  0.0000  ?       ?       731.326 60.669  ?       ?      268.495 11.298 ?              ?         
1 1 1 -4  1   13 o 37.289  1.2173 13.692  0.8963  15.250  1.4090  12.633  1.1616  39.042  1.8045 35.536  1.6344 3.506485       2.434641  
1 1 1 -4  1   14 o 85.803  2.5435 73.783  4.3627  72.365  6.0589  75.309  6.2869  84.949  3.5662 86.656  3.6275 -1.706467      5.086915  
1 1 1 -4  1   15 o 88.792  3.2286 79.421  5.4195  79.664  6.6621  78.944  9.3184  89.079  3.7394 88.505  5.2643 0.5740356      6.457250  
1 1 1 -4  1   16 o 62.280  1.8735 38.810  2.3292  40.127  3.4214  37.671  3.1799  63.260  2.7042 61.300  2.5938 1.959988       3.747049  
1 1 1 -4  1   17 o 99.556  2.9525 99.790  5.8721  97.129  8.0757  102.775 8.5538  98.162  4.1135 100.950 4.2366 -2.788445      5.905063  
1 1 1 -4  1   18 o 115.815 3.4519 135.534 7.9780  130.498 10.857  141.444 11.762  113.514 4.7824 118.117 4.9789 -4.602585      6.903725  
1 1 1 -4  1   19 o 28.454  1.1686 8.0144  0.6515  8.5681  1.0456  7.6631  0.8329  29.244  1.7877 27.664  1.5054 1.580061       2.337126  
1 1 1 -4  1   20 o 73.882  3.1420 54.230  4.5550  49.351  5.8056  62.042  7.3466  69.734  4.1627 78.029  4.7076 -8.294708      6.284039  
1 1 1 -4  1   21 o 69.732  2.0855 48.964  2.9025  51.355  4.2765  46.921  3.9522  71.294  2.9991 68.170  2.8988 3.124321       4.171085  
1 1 1 -4  1   22 o 44.492  1.3763 19.900  1.2237  20.906  1.7693  18.978  1.6944  45.569  1.9413 43.415  1.9514 2.153362       2.752580  
1 1 1 -4  1   23 o 42.154  1.3109 17.938  1.1047  18.260  1.5491  17.605  1.5758  42.546  1.8205 41.763  1.8866 0.7832413      2.621742  
1 1 1 -4  1   24 o 16.765  2.2113 0.0000  0.0000  ?       ?       2.8601  0.7414  ?       ?      16.765  2.2113 ?              ?         
1 1 1 -4  1   25 o 18.788  1.3281 3.6691  0.4862  4.0686  0.6437  3.1384  0.7418  20.047  1.6054 17.528  2.1162 2.519136       2.656183  
1 1 1 -4  1   26 o 13.111  1.2752 2.0458  0.2662  2.3600  0.3160  1.2776  0.4941  15.309  1.0321 10.913  2.3321 4.395924       2.550334  
1 1 1 -4  1   27 o 25.647  1.1218 6.5640  0.5671  5.2280  0.7478  8.3723  0.8700  22.620  1.6530 28.674  1.5171 -6.053373      2.243608  
1 1 1 -4  1   28 o 20.184  0.9382 3.9283  0.3451  3.6445  0.4047  4.6841  0.6605  18.982  1.0660 21.386  1.5443 -2.404161      1.876494  
1 1 1 -4  1   29 o 11.146  1.1601 1.2677  0.2586  1.2677  0.2586  ?       ?       11.146  1.1601 ?       ?      ?              ?         
1 1 1 -4  1   30 o 6.6557  1.5075 0.4866  0.2121  0.5264  0.2412  0.3506  0.4461  6.9321  1.7405 6.3793  2.4620 0.5528426      3.015085  
1 1 1 -4  1   31 o 5.5842  1.2200 0.3161  0.2123  0.6291  0.2417  -0.7425 0.4444  7.5074  1.6542 3.6611  1.7938 3.846222       2.440093  
1 1 1 -4  1   32 o 16.685  1.0334 2.9259  0.3399  2.6697  0.4383  3.3126  0.5384  15.844  1.3833 17.527  1.5358 -1.683584      2.066899  
1 1 1 -4  1   33 o 6.4408  1.5129 0.4866  0.3191  0.8528  0.3419  -1.9895 0.8891  8.4465  2.0433 4.4351  2.2317 4.011467       3.025793  
1 1 1 -4  1   34 o 3.5586  1.6148 -0.0796 0.2484  -0.0796 0.2484  ?       ?       3.5586  1.6148 ?       ?      ?              ?         
1 1 1 -4  1   35 o 11.026  1.2789 1.0057  0.2407  0.5152  0.2718  2.7894  0.5182  6.4459  1.9457 15.606  1.6603 -9.160581      2.557852  
1 1 1 -4  2   3  o 379.706 11.373 1465.68 86.368  1471.73 122.549 1459.71 121.740 380.477 16.105 378.936 16.063 1.541168       22.74624  
1 1 1 -4  2   5  o 319.061 13.804 1018.27 85.399  1223.09 143.527 906.020 106.254 342.017 20.982 296.106 17.942 45.91003       27.60747  
1 1 1 -4  2   6  o 434.287 13.432 1985.26 116.650 2004.90 166.441 1966.29 163.534 436.307 19.074 432.266 18.916 4.040863       26.86305  
1 1 1 -4  2   7  o 179.111 5.2855 322.835 18.933  320.776 26.611  324.944 26.942  178.537 7.4525 179.686 7.4970 -1.149506      10.57094  
1 1 1 -4  2   8  o 156.511 4.6137 245.493 14.432  250.939 20.872  240.504 19.978  158.168 6.5980 154.855 6.4506 3.313141       9.227314  
1 1 1 -4  2   9  f 168.402 4.9534 284.037 16.667  292.009 24.222  276.869 22.969  170.637 7.0976 166.167 6.9116 4.469925       9.906859  
1 1 1 -4  2   10 o 425.575 18.431 1890.83 156.817 1924.18 225.577 1859.64 218.155 429.049 26.288 422.100 25.842 6.949188       36.86255  
1 1 1 -4  2   11 o 286.047 12.191 840.656 69.741  838.250 98.347  843.091 98.912  285.647 17.215 286.448 17.265 -0.8012390     24.38112  
1 1 1 -4  2   12 o 103.890 3.0910 105.988 6.3212  96.648  8.1183  120.371 10.074  98.208  4.1332 109.573 4.5971 -11.36510      6.181955  
1 1 1 -4  2   13 o 158.114 4.6805 249.257 14.680  271.910 22.566  232.636 19.329  164.231 6.8701 151.996 6.3585 12.23524       9.361057  
1 1 1 -4  2   14 o 29.971  1.0505 8.6928  0.6192  10.871  0.9877  7.2822  0.7948  32.963  1.4982 26.979  1.4730 5.984161       2.101014  
1 1 1 -4  2   15 o 94.602  2.8037 89.705  5.2937  93.440  7.7936  86.506  7.2130  96.416  4.0416 92.788  3.8868 3.628082       5.607352  
1 1 1 -4  2   16 f 49.430  1.5021 23.933  1.4633  27.672  2.3239  21.477  1.8836  52.554  2.2110 46.305  2.0338 6.248322       3.004163  
1 1 1 -4  2   17 o 54.487  1.6368 29.559  1.7723  28.039  2.3539  31.550  2.6930  52.886  2.2254 56.088  2.4007 -3.202030      3.273510  
1 1 1 -4  2   18 o 75.173  2.2408 56.718  3.3641  59.110  4.9217  54.621  4.6087  76.652  3.2104 73.695  3.1269 2.957069       4.481572  
1 1 1 -4  2   19 o 83.438  3.5269 69.948  5.8360  65.382  7.6790  76.193  8.9795  80.298  4.7815 86.578  5.1858 -6.279449      7.053772  
1 1 1 -4  2   20 o 131.756 3.9897 178.792 10.513  179.594 14.911  177.999 14.825  132.047 5.6462 131.464 5.6384 0.5821686      7.979437  
1 1 1 -4  2   21 o 33.993  1.4938 11.589  1.0156  11.589  1.0156  ?       ?       33.993  1.4938 ?       ?      ?              ?         
1 1 1 -4  2   22 o 17.088  1.0320 3.0011  0.3077  3.0775  0.3591  2.7900  0.5967  17.525  1.0245 16.651  1.7917 0.8735409      2.063975  
1 1 1 -4  2   23 f 13.186  2.1378 0.0000  0.0000  ?       ?       1.7613  0.5638  ?       ?      13.186  2.1378 ?              ?         
1 1 1 -4  2   24 o 7.3581  1.9072 0.4149  0.4065  0.7609  0.4840  -0.4131 0.7487  8.5713  2.5985 6.1449  2.7925 2.426374       3.814447  
1 1 1 -4  2   25 o 5.2591  1.8408 0.2505  0.2395  0.2505  0.2395  ?       ?       5.2591  1.8408 ?       ?      ?              ?         
1 1 1 -4  2   26 o 39.359  1.2529 15.612  0.9721  14.677  1.2574  17.002  1.5328  37.964  1.6560 40.754  1.8806 -2.790276      2.505775  
1 1 1 -4  2   27 o 23.950  1.5380 0.0000  0.0000  ?       ?       5.8481  0.7367  ?       ?      23.950  1.5380 ?              ?         
1 1 1 -4  2   28 o 19.764  0.9672 4.0556  0.3608  4.2040  0.4474  3.7793  0.6103  20.363  1.0985 19.164  1.5923 1.199446       1.934465  
1 1 1 -4  2   29 o 9.4420  1.6844 0.9730  0.2469  0.9753  0.2657  0.9585  0.6673  9.7311  1.3653 9.1529  3.0796 0.5781898      3.368700  
1 1 1 -4  2   30 o 17.648  1.0188 3.1879  0.3596  3.1879  0.3596  ?       ?       17.648  1.0188 ?       ?      ?              ?         
1 1 1 -4  2   31 o 7.1866  1.4701 0.6722  0.2398  0.8323  0.2715  0.1049  0.5110  8.7012  1.6206 5.6720  2.4533 3.029156       2.940266  
1 1 1 -4  2   32 o 11.799  1.8184 1.2204  0.3129  0.9907  0.3355  2.7552  0.8673  9.3024  1.8693 14.296  3.1196 -4.993717      3.636830  
1 1 1 -4  2   33 o 12.540  1.0793 1.4221  0.2399  1.1236  0.2728  2.4415  0.5041  10.257  1.3299 14.823  1.7004 -4.565896      2.158640  
1 1 1 -4  2   34 o 13.166  1.1800 1.8373  0.3107  1.8373  0.3107  ?       ?       13.166  1.1800 ?       ?      ?              ?         
1 1 1 -4  3   1  o 243.554 7.1934 596.885 35.036  592.111 49.119  601.829 49.988  242.570 10.125 244.538 10.221 -1.967911      14.38675  
1 1 1 -4  3   2  o 331.234 9.8568 1107.19 65.120  1063.27 88.271  1159.63 96.461  324.145 13.616 338.323 14.256 -14.17804      19.71352  
1 1 1 -4  3   3  o 98.728  2.9083 97.554  5.7410  99.186  8.2361  96.011  8.0069  99.531  4.1375 97.926  4.0882 1.604912       5.816566  
1 1 1 -4  3   4  o 151.177 6.3151 230.202 19.093  228.966 26.850  231.467 27.156  150.770 8.9042 151.585 8.9575 -0.8146362     12.63021  
1 1 1 -4  3   5  o 162.228 4.7931 264.751 15.551  265.249 22.000  264.254 21.986  162.381 6.7742 162.075 6.7827 0.3058319      9.586147  
1 1 1 -4  3   6  o 148.586 4.3853 221.182 12.995  232.119 19.265  212.050 17.604  151.927 6.3401 145.246 6.0601 6.681213       8.770525  
1 1 1 -4  3   7  o 222.328 6.5692 497.897 29.203  505.279 41.882  490.912 40.740  223.920 9.3519 220.736 9.2283 3.184006       13.13847  
1 1 1 -4  3   8  o 239.155 7.0816 574.671 33.831  559.902 46.492  591.291 49.320  235.917 9.8535 242.392 10.174 -6.475143      14.16315  
1 1 1 -4  3   9  o 546.823 16.554 3085.78 181.045 3085.40 255.852 3086.16 256.221 546.801 23.395 546.845 23.427 -0.4461670E-01 33.10860  
1 1 1 -4  3   10 o 281.328 11.917 806.743 66.952  781.936 91.731  835.023 97.944  276.806 16.570 285.850 17.132 -9.043701      23.83398  
1 1 1 -4  3   11 f 238.396 7.0669 573.838 33.675  586.755 48.646  561.953 46.662  240.945 10.095 235.848 9.8924 5.097580       14.13386  
1 1 1 -4  3   12 o 158.773 4.6899 253.610 14.893  253.729 21.069  253.491 21.053  158.811 6.6335 158.736 6.6315 0.7447815E-01  9.379743  
1 1 1 -4  3   13 o 102.219 3.0234 104.286 6.1539  99.062  8.2509  110.834 9.2384  99.361  4.1520 105.077 4.3960 -5.716301      6.046802  
1 1 1 -4  3   14 o 63.301  1.8894 40.024  2.3873  41.985  3.5126  38.341  3.2546  64.736  2.7130 61.866  2.6303 2.870167       3.778761  
1 1 1 -4  3   15 o 83.503  2.4778 70.015  4.1374  69.316  5.7879  70.745  5.9167  83.079  3.4834 83.927  3.5249 -0.8474197     4.955680  
1 1 1 -4  3   16 o 110.418 3.2769 122.850 7.2276  126.982 10.545  119.188 9.9260  112.151 4.7012 108.684 4.5664 3.466881       6.553885  
1 1 1 -4  3   17 o 56.505  1.7046 31.666  1.9081  29.587  2.5008  34.563  2.9520  54.318  2.3020 58.692  2.5148 -4.374454      3.409276  
1 1 1 -4  3   18 o 50.609  2.1545 25.420  2.1552  23.719  2.8044  27.874  3.3683  48.582  2.8862 52.636  3.1997 -4.053596      4.309097  
1 1 1 -4  3   19 o 21.127  1.3038 4.5563  0.5124  4.7076  0.6253  4.2469  0.8939  21.681  1.4420 20.573  2.1726 1.107790       2.607555  
1 1 1 -4  3   20 o 43.159  1.3599 18.581  1.1701  20.387  1.7376  17.083  1.5829  45.065  1.9279 41.253  1.9185 3.812119       2.719783  
1 1 1 -4  3   21 o 64.139  1.9340 41.466  2.4723  39.862  3.3356  43.420  3.6829  62.789  2.6562 65.488  2.8119 -2.699139      3.868086  
1 1 1 -4  3   22 o 15.372  1.0521 2.3688  0.3234  2.3688  0.3234  ?       ?       15.372  1.0521 ?       ?      ?              ?         
1 1 1 -4  3   23 o 14.479  3.3084 0.0000  0.0000  ?       ?       2.2493  0.9375  ?       ?      14.479  3.3084 ?              ?         
1 1 1 -4  3   24 o 10.767  1.6784 1.2380  0.4089  2.2275  0.5706  0.1933  0.5863  14.802  1.9275 6.7314  2.7483 8.071075       3.356867  
1 1 1 -4  3   25 o 48.780  1.5243 24.449  1.4854  24.238  2.0485  24.684  2.1571  48.587  2.1081 48.974  2.2023 -0.3871307     3.048644  
1 1 1 -4  3   26 o 21.687  1.1203 4.7472  0.4859  4.7472  0.4859  ?       ?       21.687  1.1203 ?       ?      ?              ?         
1 1 1 -4  3   27 o 20.833  0.9905 4.3404  0.3788  4.2206  0.4508  4.6283  0.6989  20.426  1.1035 21.241  1.6451 -0.8153667     1.980949  
1 1 1 -4  3   29 o 14.493  1.8657 0.0000  0.0000  ?       ?       2.2191  0.5408  ?       ?      14.493  1.8657 ?              ?         
1 1 1 -4  3   30 f 6.3203  2.5885 0.0000  0.0000  ?       ?       0.3026  0.5217  ?       ?      6.3203  2.5885 ?              ?         
1 1 1 -4  3   31 f 10.301  1.8111 1.4590  0.3353  1.5845  0.3689  0.8633  0.8037  12.201  1.5119 8.4002  3.2916 3.800828       3.622235  
1 1 1 -4  3   34 o 9.5011  1.5475 1.1369  0.2597  1.1205  0.2982  1.1886  0.5284  10.006  1.4900 8.9959  2.7127 1.010366       3.094944  
1 1 1 -4  4   1  o 322.638 9.5890 1053.21 61.811  1084.33 89.916  1025.33 85.110  327.093 13.745 318.182 13.374 8.911041       19.17797  
1 1 1 -4  4   2  o 187.909 7.8708 354.803 29.580  354.803 29.580  ?       ?       187.909 7.8708 ?       ?      ?              ?         
1 1 1 -4  4   3  o 247.717 10.478 625.792 51.883  639.700 74.950  612.995 71.893  250.306 14.972 245.128 14.664 5.177704       20.95696  
1 1 1 -4  4   4  o 159.281 4.7268 255.110 15.057  256.918 21.410  253.340 21.181  159.838 6.6972 158.725 6.6722 1.113708       9.453660  
1 1 1 -4  4   5  o 100.313 4.1976 100.888 8.4215  100.888 8.4215  ?       ?       100.313 4.1976 ?       ?      ?              ?         
1 1 1 -4  4   6  o 313.637 9.3624 1001.34 58.722  1010.67 83.789  992.336 82.320  315.049 13.298 312.226 13.183 2.823029       18.72480  
1 1 1 -4  4   7  o 327.988 9.7439 1089.51 63.911  1100.24 91.212  1079.15 89.577  329.557 13.839 326.419 13.721 3.137756       19.48787  
1 1 1 -4  4   8  o 260.625 7.7021 679.734 39.954  644.314 53.446  724.604 60.155  253.027 10.561 268.222 11.214 -15.19426      15.40419  
1 1 1 -4  4   9  o 382.853 16.442 1511.01 125.479 1443.34 169.344 1593.40 186.851 373.717 22.657 391.989 23.834 -18.27176      32.88431  
1 1 1 -4  4   10 f 240.174 7.1168 580.623 34.115  560.327 46.494  604.297 50.214  235.681 9.8637 244.666 10.262 -8.984940      14.23356  
1 1 1 -4  4   11 o 163.391 4.8323 268.179 15.777  262.435 21.775  274.528 22.891  161.563 6.7388 165.218 6.9276 -3.655212      9.664510  
1 1 1 -4  4   12 o 60.951  1.8230 36.595  2.1920  33.829  2.8344  40.711  3.4577  58.135  2.4378 63.767  2.7112 -5.632366      3.645988  
1 1 1 -4  4   13 o 73.203  2.1729 53.551  3.1731  51.738  4.3081  55.701  4.6913  71.856  2.9977 74.550  3.1464 -2.693687      4.345857  
1 1 1 -4  4   14 o 188.449 5.6342 361.195 21.209  372.677 30.937  351.014 29.132  191.217 8.0895 185.680 7.8446 5.536194       11.26843  
1 1 1 -4  4   15 o 235.023 7.1622 573.793 33.665  572.592 47.516  575.004 47.704  234.785 10.119 235.262 10.139 -0.4769287     14.32434  
1 1 1 -4  4   16 o 35.737  1.1776 12.806  0.8406  13.302  1.1749  12.285  1.2031  36.449  1.6117 35.026  1.7175 1.422768       2.355268  
1 1 1 -4  4   17 o 71.305  2.5754 51.845  3.5537  48.633  5.7088  53.877  4.5406  69.408  4.1125 73.203  3.1014 -3.795532      5.150878  
1 1 1 -4  4   18 o 139.577 6.0388 202.503 16.820  195.081 22.888  211.216 24.801  136.924 8.3581 142.230 8.7185 -5.306335      12.07768  
1 1 1 -4  4   19 o 41.089  1.3005 16.641  1.0483  15.539  1.3391  18.387  1.6850  39.371  1.7006 42.808  1.9681 -3.437374      2.601047  
1 1 1 -4  4   20 o 101.122 3.0414 104.365 6.1468  102.354 8.5070  106.562 8.8916  100.130 4.2480 102.114 4.3538 -1.984520      6.082807  
1 1 1 -4  4   21 o 74.937  2.2608 57.146  3.3868  58.524  4.8818  55.866  4.7025  75.798  3.2203 74.076  3.1741 1.721786       4.521631  
1 1 1 -4  4   22 o 35.770  1.5090 12.834  0.9577  12.702  1.1183  13.199  1.8548  35.524  1.5741 36.017  2.5749 -0.4931297     3.017920  
1 1 1 -4  4   23 o 19.366  1.7699 4.0952  0.6268  4.9190  0.8229  2.9569  0.9673  22.042  1.8667 16.691  3.0076 5.350826       3.539833  
1 1 1 -4  4   24 o 9.8973  1.5584 1.2843  0.2472  1.4393  0.2709  0.5134  0.6042  11.960  1.1327 7.8342  2.9037 4.126094       3.116765  
1 1 1 -4  4   25 f 11.812  2.6578 0.0000  0.0000  ?       ?       1.5130  0.6127  ?       ?      11.812  2.6578 ?              ?         
1 1 1 -4  4   26 o 5.9334  2.5837 0.0000  0.0000  ?       ?       -0.0486 0.5740  ?       ?      5.9334  2.5837 ?              ?         
1 1 1 -4  4   27 o 14.801  1.1160 2.2179  0.3304  2.2179  0.3304  ?       ?       14.801  1.1160 ?       ?      ?              ?         
1 1 1 -4  4   28 o 19.918  1.0721 4.2825  0.4036  4.8412  0.5177  3.4163  0.6446  21.775  1.1887 18.060  1.7846 3.714531       2.144233  
1 1 1 -4  4   29 o 20.526  1.1001 4.3044  0.4516  4.3044  0.4516  ?       ?       20.526  1.1001 ?       ?      ?              ?         
1 1 1 -4  4   30 o 13.314  1.8076 2.0264  0.3602  1.9694  0.3964  2.2969  0.8633  13.622  1.4549 13.006  3.3096 0.6162758      3.615299  
1 1 1 -4  4   31 o 13.735  1.2106 1.9771  0.3325  1.9771  0.3325  ?       ?       13.735  1.2106 ?       ?      ?              ?         
1 1 1 -4  4   33 o 7.0577  1.6256 0.6213  0.2375  0.6175  0.2660  0.6360  0.5273  7.1721  1.8445 6.9433  2.6773 0.2287774      3.251185  
1 1 1 -4  4   34 o 5.7754  1.5779 -0.0953 0.2575  -0.4313 0.2918  1.0849  0.5469  3.0314  1.4784 8.5194  2.7881 -5.487937      3.155783  
1 1 1 -4  5   1  o 249.610 10.581 635.158 52.730  660.192 77.403  613.479 72.030  254.093 15.231 245.127 14.692 8.966309       21.16258  
1 1 1 -4  5   2  o 247.763 10.544 624.907 51.975  590.325 69.375  669.148 78.468  240.188 14.442 255.338 15.365 -15.15039      21.08712  
1 1 1 -4  5   3  o 337.168 10.165 1168.73 68.539  1156.82 95.937  1181.13 97.952  335.464 14.299 338.871 14.453 -3.407074      20.33092  
1 1 1 -4  5   4  o 56.625  1.6734 32.046  1.8931  31.197  2.6053  32.995  2.7554  55.833  2.3331 57.417  2.3995 -1.584808      3.346789  
1 1 1 -4  5   5  o 375.477 11.309 1447.59 84.910  1465.38 121.532 1430.63 118.681 377.670 16.090 373.284 15.897 4.385925       22.61831  
1 1 1 -4  5   6  o 358.951 10.703 1309.46 76.833  1319.87 109.450 1299.34 107.885 360.339 15.187 357.564 15.086 2.774902       21.40649  
1 1 1 -4  5   7  o 422.573 18.195 1853.69 153.729 1828.98 214.443 1879.81 220.494 419.792 25.542 425.354 25.919 -5.562164      36.38906  
1 1 1 -4  5   8  o 306.968 13.006 953.972 79.340  1028.65 120.695 897.145 105.285 317.246 19.022 296.690 17.743 20.55569       26.01298  
1 1 1 -4  5   9  o 319.434 9.5083 1035.14 60.745  1038.41 86.125  1031.90 85.689  319.932 13.460 318.937 13.434 0.9947205      19.01665  
1 1 1 -4  5   10 o 105.343 3.1177 108.375 6.4365  98.054  8.1766  125.190 10.437  98.930  4.1325 111.756 4.6694 -12.82541      6.235422  
1 1 1 -4  5   11 o 125.738 4.6002 155.230 10.556  168.376 19.782  149.997 12.481  129.227 7.6541 122.249 5.1049 6.978325       9.200303  
1 1 1 -4  5   12 o 97.785  2.8936 95.334  5.6296  90.363  7.5161  101.687 8.4968  94.910  3.9596 100.660 4.2205 -5.750114      5.787160  
1 1 1 -4  5   13 o 42.648  1.3618 17.858  1.1502  20.980  1.7818  15.628  1.5059  45.781  1.9460 39.515  1.9056 6.266895       2.723620  
1 1 1 -4  5   14 o 104.198 4.3590 109.294 9.0840  109.294 9.0840  ?       ?       104.198 4.3590 ?       ?      ?              ?         
1 1 1 -4  5   15 o 93.541  2.7751 88.028  5.1899  89.715  7.4629  86.447  7.2223  94.405  3.9526 92.678  3.8965 1.726730       5.550248  
1 1 1 -4  5   16 o 206.243 7.9088 454.441 30.814  448.573 52.610  457.505 38.018  203.062 12.954 209.424 9.0767 -6.362579      15.81770  
1 1 1 -4  5   17 f 74.507  3.1509 56.163  4.6948  56.927  6.7004  55.426  6.5801  75.002  4.4668 74.011  4.4454 0.9909744      6.301851  
1 1 1 -4  5   18 o 61.975  1.8685 38.573  2.3140  38.174  3.1989  39.010  3.3514  61.644  2.5947 62.306  2.6895 -0.6612549     3.737067  
1 1 1 -4  5   19 o 30.618  1.1003 8.9112  0.6371  8.0156  0.7679  10.890  1.1414  28.286  1.3574 32.951  1.7320 -4.665081      2.200507  
1 1 1 -4  5   20 o 37.609  1.2443 14.226  0.9311  14.404  1.2593  14.012  1.3830  37.878  1.6623 37.341  1.8519 0.5372009      2.488574  
1 1 1 -4  5   21 o 23.996  1.5610 6.5887  0.5978  7.2742  0.6894  4.5132  1.1997  26.925  1.2803 21.067  2.8474 5.858124       3.121984  
1 1 1 -4  5   22 o 26.215  1.5930 6.7390  0.7955  6.2469  0.9706  7.7459  1.3885  24.854  1.9525 27.575  2.5177 -2.720387      3.186029  
1 1 1 -4  5   23 o 42.973  1.3696 18.738  1.1733  18.570  1.5929  18.936  1.7347  42.788  1.8614 43.158  2.0097 -0.3693428     2.739274  
1 1 1 -4  5   24 o 28.137  1.0542 7.8326  0.5708  7.3902  0.7072  8.6593  0.9668  27.061  1.3067 29.213  1.6547 -2.151827      2.108387  
1 1 1 -4  5   25 o 10.514  1.4785 0.8853  0.2250  0.7728  0.2413  1.6369  0.6236  8.7342  1.3813 12.295  2.6145 -3.560548      2.956945  
1 1 1 -4  5   26 f 6.7919  1.7183 0.3241  0.2287  0.2608  0.2484  0.6766  0.5862  5.3277  1.8736 8.2561  2.8809 -2.928383      3.436561  
1 1 1 -4  5   27 o 19.347  1.1040 3.7973  0.4272  3.7973  0.4272  ?       ?       19.347  1.1040 ?       ?      ?              ?         
1 1 1 -4  5   28 o 4.6338  1.5213 -0.0725 0.2442  0.0536  0.2546  -1.5143 0.8608  4.2625  1.7828 5.0051  2.4654 -0.7425985     3.042516  
1 1 1 -4  5   29 o 18.958  1.4092 3.4917  0.4328  3.2029  0.4796  4.7608  1.0053  17.513  1.3692 20.404  2.4634 -2.891155      2.818328  
1 1 1 -4  5   30 o 4.0754  1.4388 -0.4773 0.2698  -0.4008 0.2863  -1.0827 0.8056  3.1397  1.5158 5.0111  2.4460 -1.871437      2.877617  
1 1 1 -4  5   31 o 12.581  1.2258 1.6625  0.3084  1.6625  0.3084  ?       ?       12.581  1.2258 ?       ?      ?              ?         
1 1 1 -4  5   32 o 17.331  1.7867 0.0000  0.0000  ?       ?       3.3738  0.6193  ?       ?      17.331  1.7867 ?              ?         
1 1 1 -4  5   33 o 4.8225  2.3447 0.0000  0.0000  ?       ?       -0.7083 0.7180  ?       ?      4.8225  2.3447 ?              ?         
1 1 1 -4  6   1  o 91.118  2.6876 82.983  4.8875  80.065  6.6589  86.392  7.1964  89.389  3.7247 92.846  3.8755 -3.456879      5.375143  
1 1 1 -4  6   2  o 291.477 8.7460 866.019 50.856  832.197 69.028  906.171 75.211  285.414 12.093 297.540 12.639 -12.12509      17.49205  
1 1 1 -4  6   3  o 133.292 3.9574 178.379 10.550  179.473 14.968  177.300 14.872  133.698 5.5976 132.887 5.5956 0.8117065      7.914785  
1 1 1 -4  6   4  o 120.732 3.5539 145.567 8.5563  139.442 11.578  152.936 12.701  117.951 4.9080 123.513 5.1414 -5.561821      7.107881  
1 1 1 -4  6   5  o 338.464 10.066 1161.14 68.118  1142.39 94.813  1181.13 97.928  335.680 14.123 341.249 14.348 -5.569427      20.13272  
1 1 1 -4  6   6  o 347.474 14.772 1238.00 102.658 1235.19 144.899 1240.84 145.463 347.085 20.874 347.863 20.908 -0.7783508     29.54420  
1 1 1 -4  6   7  o 55.662  1.6505 30.962  1.8360  30.259  2.5374  31.735  2.6600  55.000  2.3068 56.325  2.3613 -1.325245      3.301061  
1 1 1 -4  6   8  o 367.291 10.968 1372.40 80.513  1343.53 111.433 1403.94 116.457 363.327 15.335 371.256 15.684 -7.928925      21.93539  
1 1 1 -4  6   9  o 101.718 2.9962 103.421 6.0844  99.969  8.3102  107.410 8.9328  99.896  4.1594 103.540 4.3137 -3.643982      5.992378  
1 1 1 -4  6   10 o 59.068  1.7541 34.855  2.0692  33.799  2.8363  36.057  3.0256  58.114  2.4403 60.023  2.5204 -1.908512      3.508152  
1 1 1 -4  6   11 o 34.800  1.5503 0.0000  0.0000  ?       ?       12.116  1.0790  ?       ?      34.800  1.5503 ?              ?         
1 1 1 -4  6   12 o 79.391  2.3459 63.082  3.7197  61.220  5.1004  65.198  5.4365  78.145  3.2634 80.637  3.3710 -2.491753      4.691814  
1 1 1 -4  6   13 o 236.483 7.1673 572.121 33.661  536.865 44.551  619.026 51.386  228.338 9.7554 244.628 10.503 -16.28979      14.33461  
1 1 1 -4  6   14 o 35.189  1.5683 12.394  1.1038  12.394  1.1038  ?       ?       35.189  1.5683 ?       ?      ?              ?         
1 1 1 -4  6   15 o 43.951  1.8937 18.662  1.6093  16.773  1.9944  22.187  2.7245  40.896  2.4384 47.006  2.8980 -6.110718      3.787380  
1 1 1 -4  6   16 o 103.812 4.4111 110.016 9.1490  107.383 12.602  112.950 13.304  102.533 6.1453 105.090 6.3298 -2.556969      8.822178  
1 1 1 -4  6   17 o 106.134 3.1664 113.713 6.7090  110.164 9.1618  117.815 9.8516  104.377 4.3888 107.892 4.5655 -3.514526      6.332863  
1 1 1 -4  6   18 o 22.779  1.0464 4.4556  0.3967  3.9508  0.4406  6.6191  0.9120  19.866  1.1088 25.693  1.7749 -5.826689      2.092762  
1 1 1 -4  6   19 o 91.272  2.7428 84.642  5.0015  82.734  6.8884  86.770  7.2738  90.209  3.8180 92.335  3.9388 -2.125267      5.485568  
1 1 1 -4  6   20 o 61.672  2.3770 37.118  2.5768  35.388  2.9699  42.388  5.1828  59.159  2.5101 64.186  4.0373 -5.027832      4.753984  
1 1 1 -4  6   21 o 50.666  1.9437 26.264  1.8895  25.817  3.1344  26.519  2.3682  50.186  3.1228 51.146  2.3151 -0.9600067     3.887331  
1 1 1 -4  6   22 o 35.953  1.5910 13.040  1.1440  13.040  1.1440  ?       ?       35.953  1.5910 ?       ?      ?              ?         
1 1 1 -4  6   23 o 35.194  1.1948 12.501  0.8325  12.190  1.0960  12.927  1.2800  34.708  1.5789 35.681  1.7937 -0.9728661     2.389619  
1 1 1 -4  6   24 o 8.5292  2.9510 0.0000  0.0000  ?       ?       0.7129  0.6139  ?       ?      8.5292  2.9510 ?              ?         
1 1 1 -4  6   25 o 36.418  1.2288 13.585  0.8936  14.570  1.2737  12.630  1.2541  37.743  1.6873 35.093  1.7868 2.649334       2.457574  
1 1 1 -4  6   26 o 12.250  2.6454 0.0000  0.0000  ?       ?       1.6567  0.6297  ?       ?      12.250  2.6454 ?              ?         
1 1 1 -4  6   27 o 11.172  1.3140 0.5934  0.2225  0.2587  0.2370  3.0775  0.6456  5.2217  1.8308 17.123  1.8853 -11.90086      2.627968  
1 1 1 -4  6   28 o 10.839  1.4329 1.2150  0.3106  1.2150  0.3106  ?       ?       10.839  1.4329 ?       ?      ?              ?         
1 1 1 -4  6   30 o 6.3453  2.6120 0.0000  0.0000  ?       ?       0.3322  0.5340  ?       ?      6.3453  2.6120 ?              ?         
1 1 1 -4  6   32 o 18.359  2.5093 0.0000  0.0000  ?       ?       4.3421  0.9213  ?       ?      18.359  2.5093 ?              ?         
1 1 1 -4  6   33 o 6.7175  1.9964 0.5924  0.4499  0.6267  0.5652  0.5330  0.7431  6.7828  2.7256 6.6523  2.9179 0.1304479      3.992871  
1 1 1 -4  7   1  o 156.989 4.6295 246.728 14.494  236.351 19.617  259.202 21.507  153.385 6.3947 160.594 6.6962 -7.208511      9.259082  
1 1 1 -4  7   2  o 253.958 7.5351 650.166 38.195  626.337 52.056  677.954 56.214  248.981 10.454 258.934 10.855 -9.952530      15.07028  
1 1 1 -4  7   3  o 222.475 6.5718 497.101 29.190  480.475 39.887  516.273 42.833  218.504 9.1272 226.445 9.4576 -7.940872      13.14356  
1 1 1 -4  7   4  o 165.593 6.9124 275.767 22.887  271.887 31.916  279.874 32.836  164.401 9.7069 166.784 9.8439 -2.383286      13.82483  
1 1 1 -4  7   5  o 292.357 12.344 866.433 71.964  830.182 97.379  910.054 106.818 285.763 17.038 298.951 17.866 -13.18796      24.68776  
1 1 1 -4  7   6  o 255.706 7.5760 655.623 38.605  627.444 52.020  690.167 57.596  249.664 10.418 261.747 11.002 -12.08272      15.15203  
1 1 1 -4  7   7  o 331.438 9.8802 1110.96 65.310  1066.84 88.479  1163.77 96.806  324.346 13.640 338.529 14.298 -14.18259      19.76032  
1 1 1 -4  7   8  o 55.495  1.6734 30.673  1.8509  29.207  2.4956  32.464  2.7593  54.029  2.3095 56.961  2.4221 -2.931969      3.346732  
1 1 1 -4  7   9  o 182.653 5.4025 335.265 19.699  323.899 26.888  348.433 28.942  179.344 7.4962 185.962 7.7816 -6.618042      10.80494  
1 1 1 -4  7   10 o 115.983 3.4217 134.787 7.9248  130.605 10.847  139.574 11.606  114.066 4.7549 117.901 4.9219 -3.835518      6.843487  
1 1 1 -4  7   11 o 182.261 6.6214 343.191 23.273  320.778 37.612  357.096 29.625  176.865 10.633 187.658 7.8935 -10.79282      13.24272  
1 1 1 -4  7   12 o 116.601 3.4558 136.270 8.0294  130.234 10.815  143.683 11.986  113.758 4.7535 119.444 5.0173 -5.686546      6.911502  
1 1 1 -4  7   13 o 232.916 7.0935 560.790 32.960  538.624 44.743  587.093 48.739  228.083 9.8084 237.750 10.250 -9.667282      14.18697  
1 1 1 -4  7   14 o 72.692  3.0648 53.293  4.4557  53.337  6.2768  53.248  6.3260  72.725  4.3154 72.659  4.3532 0.6588745E-01  6.129695  
1 1 1 -4  7   15 o 57.086  1.7480 32.704  1.9951  33.507  2.8157  31.894  2.8274  57.793  2.4360 56.379  2.5075 1.413986       3.495903  
1 1 1 -4  7   16 o 56.498  1.7354 31.766  1.9444  30.106  2.5615  34.023  2.9868  54.780  2.3380 58.215  2.5653 -3.435047      3.470845  
1 1 1 -4  7   17 o 47.559  1.4871 22.433  1.3961  21.189  1.8128  24.245  2.1888  45.967  1.9719 49.151  2.2266 -3.184189      2.974192  
1 1 1 -4  7   18 o 35.134  1.1880 11.951  0.8020  10.945  0.9871  13.904  1.3756  33.045  1.4936 37.224  1.8477 -4.178383      2.375902  
1 1 1 -4  7   19 o 53.368  2.3910 28.355  2.5202  32.981  3.9653  25.220  3.2643  56.915  3.4836 49.821  3.2760 7.093872       4.781948  
1 1 1 -4  7   20 o 82.680  3.1038 72.045  4.9461  67.496  7.9912  74.870  6.2974  80.061  4.9907 85.299  3.6913 -5.238503      6.207513  
1 1 1 -4  7   21 o 22.413  1.0863 4.9773  0.4483  4.8548  0.5347  5.2671  0.8224  21.985  1.2160 22.841  1.8004 -0.8553028     2.172572  
1 1 1 -4  7   22 o 27.304  1.0936 7.5019  0.5707  7.4381  0.7083  7.6198  0.9637  27.178  1.3031 27.430  1.7566 -0.2520542     2.187154  
1 1 1 -4  7   23 o 29.874  1.1132 9.1117  0.6587  9.6977  0.8913  8.4068  0.9777  30.972  1.4390 28.775  1.6988 2.196352       2.226319  
1 1 1 -4  7   24 o 11.439  1.2201 1.3217  0.2791  1.3217  0.2791  ?       ?       11.439  1.2201 ?       ?      ?              ?         
1 1 1 -4  7   25 o 45.475  1.4795 20.662  1.3158  25.313  2.1551  17.898  1.6615  49.335  2.1842 41.616  1.9962 7.718857       2.958931  
1 1 1 -4  7   26 o 7.0704  1.8095 0.5382  0.2569  0.5382  0.2569  ?       ?       7.0704  1.8095 ?       ?      ?              ?         
1 1 1 -4  7   27 o 21.846  1.3501 4.3527  0.4852  3.8847  0.5378  6.4026  1.1255  19.413  1.3852 24.279  2.3178 -4.865751      2.700155  
1 1 1 -4  7   28 o 5.2743  1.9388 0.2582  0.2685  0.2582  0.2685  ?       ?       5.2743  1.9388 ?       ?      ?              ?         
1 1 1 -4  7   29 o 7.0427  2.0252 0.5702  0.3005  0.5702  0.3005  ?       ?       7.0427  2.0252 ?       ?      ?              ?         
1 1 1 -4  7   31 o 6.7170  1.9807 0.0697  0.2831  -0.0818 0.2982  1.4514  0.9004  3.9346  1.7782 9.4993  3.5398 -5.564696      3.961308  
1 1 1 -4  7   32 f 4.8425  1.5881 -0.6693 0.4206  -1.8056 0.6148  0.3303  0.5766  3.4768  1.7608 6.2083  2.6434 -2.731444      3.176184  
1 1 1 -4  7   33 o 8.5733  2.8412 0.0000  0.0000  ?       ?       1.1320  0.5680  ?       ?      8.5733  2.8412 ?              ?         
1 1 1 -4  8   1  o 247.965 10.442 623.618 51.764  634.375 74.466  613.560 72.006  250.002 14.893 245.928 14.640 4.074448       20.88355  
1 1 1 -4  8   2  o 81.553  3.3961 66.446  5.5296  64.083  7.5539  69.174  8.1163  79.997  4.7214 83.109  4.8829 -3.112793      6.792215  
1 1 1 -4  8   3  o 123.656 3.6428 152.708 8.9889  147.054 12.229  159.354 13.258  121.177 5.0458 126.135 5.2556 -4.958008      7.285687  
1 1 1 -4  8   4  o 325.369 9.6435 1067.65 62.642  1031.81 85.572  1109.02 91.950  319.562 13.389 331.175 13.882 -11.61304      19.28692  
1 1 1 -4  8   5  o 302.232 12.661 922.956 76.530  922.956 76.530  ?       ?       302.232 12.661 ?       ?      ?              ?         
1 1 1 -4  8   6  o 322.500 9.6185 1048.76 61.711  993.116 82.347  1120.03 93.202  312.959 13.156 332.040 14.035 -19.08093      19.23701  
1 1 1 -4  8   7  o 151.290 4.4610 228.931 13.457  219.082 18.190  240.837 20.000  147.725 6.1565 154.856 6.4575 -7.130600      8.922053  
1 1 1 -4  8   8  o 196.233 5.8185 387.103 22.778  371.822 30.920  405.238 33.684  192.047 8.0500 200.419 8.4034 -8.371338      11.63699  
1 1 1 -4  8   9  o 266.818 8.0042 722.230 42.486  683.104 56.680  772.403 64.185  258.803 10.950 274.832 11.677 -16.02963      16.00839  
1 1 1 -4  8   10 o 236.430 7.0883 567.486 33.336  536.254 44.452  607.627 50.394  229.212 9.6968 243.650 10.342 -14.43797      14.17658  
1 1 1 -4  8   11 o 115.243 3.4062 132.941 7.8186  126.422 10.500  141.055 11.714  112.108 4.6828 118.379 4.9477 -6.270172      6.812426  
1 1 1 -4  8   12 o 87.184  3.6813 71.319  6.0517  61.735  7.2457  93.426  11.005  78.273  4.6285 96.096  5.7258 -17.82314      7.362609  
1 1 1 -4  8   13 o 100.193 4.2309 101.549 8.4525  97.379  11.432  106.576 12.554  97.970  5.8345 102.416 6.1287 -4.446220      8.461850  
1 1 1 -4  8   14 f 100.837 2.9956 102.125 6.0179  97.257  8.0926  108.147 9.0009  98.187  4.1210 103.486 4.3488 -5.299644      5.991263  
1 1 1 -4  8   15 o 33.742  1.0994 11.002  0.7223  9.7834  0.9048  13.144  1.1993  31.259  1.4473 36.225  1.6553 -4.966425      2.198840  
1 1 1 -4  8   16 o 169.542 5.1718 294.073 17.392  275.407 22.904  319.494 26.728  163.477 7.0052 175.608 7.6102 -12.13081      10.34351  
1 1 1 -4  8   17 o 115.593 3.4815 135.736 8.0055  128.488 10.679  145.037 12.097  112.176 4.7598 119.010 5.0822 -6.833702      6.963017  
1 1 1 -4  8   18 o 30.562  1.9413 9.6213  1.1330  10.149  1.4296  8.7294  1.8580  31.759  2.2507 29.365  3.1637 2.394218       3.882648  
1 1 1 -4  8   19 o 79.486  2.4238 64.524  3.8499  63.881  5.3253  65.228  5.5723  79.101  3.3662 79.870  3.4884 -0.7690353     4.847651  
1 1 1 -4  8   20 o 46.653  1.4734 22.004  1.3740  23.089  1.9687  20.974  1.9185  47.779  2.0602 45.526  2.1070 2.253395       2.946878  
1 1 1 -4  8   21 o 20.599  1.1381 4.4072  0.4129  4.5575  0.4858  4.0154  0.7841  21.299  1.1403 19.900  1.9700 1.398701       2.276284  
1 1 1 -4  8   22 o 20.772  1.1157 4.3284  0.4137  4.2826  0.4848  4.4513  0.7936  20.626  1.1752 20.918  1.8969 -0.2922592     2.231480  
1 1 1 -4  8   23 o 18.498  2.0510 0.0000  0.0000  ?       ?       3.5156  0.7588  ?       ?      18.498  2.0510 ?              ?         
1 1 1 -4  8   24 o 16.589  1.1339 2.7804  0.3762  2.7804  0.3762  ?       ?       16.589  1.1339 ?       ?      ?              ?         
1 1 1 -4  8   25 o 37.824  1.2798 14.584  0.9621  16.605  1.4604  13.034  1.2788  40.103  1.8208 35.544  1.7989 4.558868       2.559591  
1 1 1 -4  8   26 o 11.722  1.7306 1.9207  0.3291  2.1928  0.3671  0.8047  0.7434  14.648  1.2530 8.7955  3.2265 5.852358       3.461259  
1 1 1 -4  8   27 o 6.5112  1.6065 0.4596  0.2517  0.5779  0.2732  -0.2055 0.6478  7.2579  1.8706 5.7645  2.6122 1.493318       3.212967  
1 1 1 -4  8   28 o 4.9223  1.3580 0.0827  0.2484  0.4119  0.2745  -1.4032 0.5832  6.1134  1.9743 3.7312  1.8653 2.382247       2.716084  
1 1 1 -4  8   29 o 7.1432  1.7185 0.5889  0.2630  0.6131  0.2912  0.4820  0.6123  7.2903  1.9560 6.9961  2.8262 0.2941599      3.437033  
1 1 1 -4  8   30 o 6.1408  2.0063 -0.7257 0.5862  -1.6789 0.7402  0.8778  0.9601  4.1259  2.0675 8.1558  3.4390 -4.029903      4.012587  
1 1 1 -4  8   31 o 5.5693  1.7687 0.0711  0.4136  -0.0621 0.6003  0.1915  0.5706  5.3453  2.4528 5.7933  2.5489 -0.4479933     3.537377  
1 1 1 -4  8   32 o 2.6547  1.3273 -0.7402 0.3007  -0.7402 0.3007  ?       ?       2.6547  1.3273 ?       ?      ?              ?         
1 1 1 -4  9   1  o 230.612 6.8007 534.276 31.350  524.125 43.492  545.256 45.230  228.345 9.5232 232.879 9.7112 -4.533463      13.60139  
1 1 1 -4  9   2  o 222.683 6.5714 498.226 29.258  491.632 40.779  505.221 42.002  221.174 9.2188 224.192 9.3673 -3.017761      13.14280  
1 1 1 -4  9   3  o 408.280 12.211 1693.14 99.442  1625.42 134.855 1773.84 147.222 399.534 16.877 417.026 17.651 -17.49188      24.42108  
1 1 1 -4  9   4  o 332.662 9.9267 1118.93 65.846  1075.00 89.088  1171.83 97.756  325.611 13.680 339.712 14.388 -14.10141      19.85344  
1 1 1 -4  9   5  o 169.438 5.0102 287.833 16.949  279.207 23.172  297.757 24.855  166.728 6.9491 172.148 7.2192 -5.419540      10.02031  
1 1 1 -4  9   6  o 52.813  1.5766 27.612  1.6517  25.748  2.1748  30.153  2.5390  50.730  2.1435 54.896  2.3125 -4.165623      3.153158  
1 1 1 -4  9   7  o 73.706  2.1810 54.353  3.2131  53.322  4.4512  55.475  4.6429  72.977  3.0497 74.434  3.1188 -1.457199      4.362068  
1 1 1 -4  9   8  o 45.595  1.3758 20.761  1.2527  20.077  1.7160  21.541  1.8329  44.793  1.9155 46.396  1.9753 -1.602936      2.751531  
1 1 1 -4  9   9  o 271.238 8.1959 752.948 44.240  713.117 59.131  803.594 66.676  263.385 11.225 279.092 11.945 -15.70731      16.39183  
1 1 1 -4  9   10 o 144.331 5.1854 214.821 14.633  191.369 22.453  232.135 19.293  137.117 8.1874 151.544 6.3654 -14.42677      10.37076  
1 1 1 -4  9   11 o 62.118  2.6205 37.339  3.1570  33.344  3.9290  44.615  5.3030  57.627  3.4090 66.609  3.9807 -8.982189      5.240942  
1 1 1 -4  9   12 o 47.192  1.4331 22.295  1.3521  22.793  1.9450  21.829  1.8809  47.701  2.0388 46.683  2.0146 1.018394       2.866232  
1 1 1 -4  9   13 o 108.445 3.2224 118.297 6.9636  112.837 9.3777  125.009 10.397  105.698 4.4361 111.192 4.6752 -5.494209      6.444878  
1 1 1 -4  9   14 o 99.278  2.9554 98.735  5.8291  92.843  7.7269  106.516 8.8800  95.905  4.0285 102.651 4.3253 -6.746239      5.910741  
1 1 1 -4  9   15 o 12.969  1.1974 0.0000  0.0000  ?       ?       1.6835  0.3106  ?       ?      12.969  1.1974 ?              ?         
1 1 1 -4  9   16 o 41.271  1.8113 16.598  1.4496  19.266  2.4276  15.119  1.8072  43.749  2.7745 38.793  2.3293 4.955772       3.622595  
1 1 1 -4  9   17 o 39.667  2.5993 15.853  2.0621  15.853  2.0621  ?       ?       39.667  2.5993 ?       ?      ?              ?         
1 1 1 -4  9   18 o 10.415  3.2223 0.0000  0.0000  ?       ?       1.1029  0.7392  ?       ?      10.415  3.2223 ?              ?         
1 1 1 -4  9   19 o 14.062  1.1318 1.9835  0.3183  1.9835  0.3183  ?       ?       14.062  1.1318 ?       ?      ?              ?         
1 1 1 -4  9   20 o 22.688  1.0677 4.4539  0.4075  3.9274  0.4543  6.6213  0.9218  19.776  1.1486 25.600  1.8003 -5.824112      2.135479  
1 1 1 -4  9   21 o 30.417  1.1494 9.3523  0.6809  9.3228  0.8689  9.3993  1.0960  30.395  1.4294 30.439  1.8004 -0.4394913E-01 2.298792  
1 1 1 -4  9   22 o 27.193  1.3230 7.4699  0.7195  7.4699  0.7195  ?       ?       27.193  1.3230 ?       ?      ?              ?         
1 1 1 -4  9   23 o 17.745  1.1291 3.2132  0.3564  3.2223  0.4183  3.1891  0.6807  17.864  1.1708 17.627  1.9310 0.2375832      2.258195  
1 1 1 -4  9   24 o 31.124  1.5084 10.010  0.9203  9.7298  1.1827  10.440  1.4651  30.688  1.9271 31.560  2.3212 -0.8722801     3.016852  
1 1 1 -4  9   25 o 20.674  1.2811 3.9917  0.4237  3.7182  0.4676  5.2457  1.0012  19.112  1.2233 22.237  2.2513 -3.125048      2.562176  
1 1 1 -4  9   26 f 17.251  1.2208 3.1449  0.3693  3.1761  0.4316  3.0595  0.7135  17.609  1.2254 16.893  2.1118 0.7159615      2.441525  
1 1 1 -4  9   27 o 17.004  2.8065 0.0000  0.0000  ?       ?       3.4175  0.9544  ?       ?      17.004  2.8065 ?              ?         
1 1 1 -4  9   28 o 20.257  1.5593 4.5165  0.4785  4.4470  0.5280  4.8359  1.1311  20.628  1.2799 19.887  2.8439 0.7408867      3.118652  
1 1 1 -4  9   29 o 11.935  2.1126 2.1435  0.6102  3.0150  0.7781  0.7514  0.9835  15.836  2.4569 8.0332  3.4373 7.802752       4.225105  
1 1 1 -4  9   30 f 10.929  1.4847 1.2950  0.3245  1.2950  0.3245  ?       ?       10.929  1.4847 ?       ?      ?              ?         
1 1 1 -4  9   31 o 5.5667  1.6776 0.2086  0.2742  0.1863  0.3055  0.3010  0.6217  4.8961  1.9890 6.2373  2.7021 -1.341283      3.355223  
1 1 1 -4  10  1  f 216.596 6.3967 471.658 27.699  463.541 38.523  480.346 39.856  214.679 8.9721 218.514 9.1199 -3.835724      12.79339  
1 1 1 -4  10  2  o 295.882 8.7889 883.672 51.892  850.013 70.584  923.263 76.552  289.841 12.176 301.923 12.677 -12.08234      17.57786  
1 1 1 -4  10  3  o 269.591 8.0013 734.769 43.115  719.893 59.730  750.952 62.300  266.778 11.195 272.405 11.435 -5.626831      16.00262  
1 1 1 -4  10  4  o 182.006 5.3738 332.416 19.521  320.404 26.597  346.444 28.741  178.472 7.4513 185.539 7.7453 -7.067078      10.74766  
1 1 1 -4  10  5  o 217.148 6.4404 475.366 27.928  460.534 38.250  492.303 40.873  213.563 8.9553 220.733 9.2585 -7.169815      12.88090  
1 1 1 -4  10  6  o 36.896  1.1610 13.610  0.8563  13.889  1.2347  13.350  1.1886  37.261  1.6568 36.531  1.6269 0.7299690      2.321995  
1 1 1 -4  10  7  o 138.793 4.1001 193.540 11.367  188.018 15.611  199.771 16.584  136.703 5.7099 140.884 5.8857 -4.180939      8.200267  
1 1 1 -4  10  8  o 22.702  0.9334 5.1622  0.4218  4.5309  0.5902  5.8214  0.6031  21.281  1.3866 24.123  1.2500 -2.842060      1.866868  
1 1 1 -4  10  9  o 74.534  3.1207 55.834  4.6504  55.216  6.4777  56.491  6.6802  74.113  4.3701 74.956  4.4561 -0.8428116     6.241367  
1 1 1 -4  10  10 o 70.513  2.5488 50.772  3.4959  46.051  5.4845  54.002  4.5370  67.664  4.0528 73.362  3.0922 -5.697800      5.097687  
1 1 1 -4  10  11 o 42.557  1.2995 18.108  1.1048  17.585  1.5191  18.696  1.6096  41.906  1.8126 43.208  1.8626 -1.302204      2.598998  
1 1 1 -4  10  12 o 196.793 5.9829 399.525 23.469  381.583 31.669  421.382 34.953  192.086 8.2434 201.499 8.6733 -9.412735      11.96578  
1 1 1 -4  10  13 o 43.295  1.8718 18.782  1.6208  18.782  1.6208  ?       ?       43.295  1.8718 ?       ?      ?              ?         
1 1 1 -4  10  14 o 137.366 5.1496 190.120 12.912  183.964 15.291  205.408 24.099  134.379 5.6897 140.354 8.5850 -5.975418      10.29923  
1 1 1 -4  10  15 o 85.507  3.6404 74.478  6.2140  71.707  8.4793  77.693  9.1328  83.824  5.0578 87.190  5.2373 -3.365532      7.280842  
1 1 1 -4  10  16 o 56.238  1.6914 31.604  1.8926  29.835  2.5263  33.866  2.8572  54.467  2.3191 58.009  2.4627 -3.541859      3.382773  
1 1 1 -4  10  17 o 63.426  1.9066 40.343  2.4028  37.880  3.1866  43.589  3.6580  61.225  2.6024 65.627  2.7870 -4.401772      3.813102  
1 1 1 -4  10  18 o 36.089  1.1524 13.097  0.8317  13.063  1.1666  13.133  1.1860  36.041  1.6184 36.136  1.6410 -0.9474945E-01 2.304824  
1 1 1 -4  10  19 o 33.883  1.2164 11.437  0.7999  11.012  1.0071  12.164  1.3166  33.071  1.5227 34.694  1.8974 -1.622234      2.432826  
1 1 1 -4  10  20 o 51.252  1.6351 26.835  1.6718  26.933  2.2875  26.722  2.4494  51.392  2.2256 51.112  2.3961 0.2804565      3.270254  
1 1 1 -4  10  21 o 29.694  1.7464 0.0000  0.0000  ?       ?       8.9514  1.0371  ?       ?      29.694  1.7464 ?              ?         
1 1 1 -4  10  22 o 44.166  1.4750 20.069  1.3006  20.069  1.7879  20.068  1.8955  44.204  2.0224 44.129  2.1476 0.7549667E-01  2.949970  
1 1 1 -4  10  23 o 27.307  1.4008 7.6965  0.7453  7.7258  0.9544  7.6507  1.1932  27.469  1.7373 27.146  2.1978 0.3233185      2.801549  
1 1 1 -4  10  24 o 12.061  1.6089 1.9516  0.3111  2.2972  0.3580  0.8848  0.6290  15.048  1.1896 9.0736  2.9899 5.974118       3.217844  
1 1 1 -4  10  25 o 23.757  1.7620 0.0000  0.0000  ?       ?       5.9063  0.8372  ?       ?      23.757  1.7620 ?              ?         
1 1 1 -4  10  26 o 14.116  1.6167 2.6397  0.3471  3.0626  0.4036  1.4369  0.6806  17.294  1.1668 10.938  3.0156 6.356402       3.233415  
1 1 1 -4  10  27 o 10.406  1.9006 1.5131  0.3339  1.6021  0.3556  0.8487  0.9714  12.302  1.4452 8.5099  3.5157 3.792536       3.801160  
1 1 1 -4  10  28 o 18.055  1.5137 3.6887  0.5260  3.8831  0.8737  3.5783  0.6587  18.118  2.4113 17.992  1.8306 0.1262074      3.027463  
1 1 1 -4  10  29 o 14.644  1.2800 2.2735  0.3749  2.2735  0.3749  ?       ?       14.644  1.2800 ?       ?      ?              ?         
1 1 1 -4  10  30 o 5.4120  2.4463 0.0000  0.0000  ?       ?       0.0505  0.5646  ?       ?      5.4120  2.4463 ?              ?         
1 1 1 -4  10  31 o 6.1466  1.7443 0.3548  0.2648  0.2591  0.2933  0.7769  0.6159  5.0572  1.9868 7.2360  2.8675 -2.178838      3.488523  
1 1 1 -4  11  1  o 334.589 10.027 1142.80 67.084  1129.16 93.786  1157.09 95.995  332.584 14.100 336.593 14.260 -4.009216      20.05339  
1 1 1 -4  11  2  o 280.380 8.3532 796.804 46.760  771.089 63.903  826.441 68.604  275.602 11.593 285.159 12.029 -9.557434      16.70650  
1 1 1 -4  11  3  o 71.880  3.0091 51.725  4.3258  51.725  4.3258  ?       ?       71.880  3.0091 ?       ?      ?              ?         
1 1 1 -4  11  4  o 166.107 4.9133 277.470 16.306  270.632 22.460  285.091 23.711  163.962 6.8492 168.253 7.0464 -4.290390      9.826631  
1 1 1 -4  11  5  o 90.792  2.6797 82.297  4.8504  78.648  6.5504  86.726  7.2169  88.579  3.6975 93.006  3.8798 -4.427101      5.359499  
1 1 1 -4  11  6  o 25.411  1.3044 6.1381  0.6447  8.6084  1.0456  4.6229  0.8189  29.330  1.7824 21.493  1.9050 7.837584       2.608890  
1 1 1 -4  11  7  o 91.100  3.8120 83.560  6.9439  82.695  9.6976  84.470  9.9477  90.622  5.3506 91.579  5.4312 -0.9577332     7.624059  
1 1 1 -4  11  8  o 242.808 7.3529 606.474 35.606  581.583 48.227  636.297 52.790  237.529 10.152 248.087 10.639 -10.55769      14.70573  
1 1 1 -4  11  9  o 152.995 4.5630 236.375 13.904  224.654 18.668  250.978 20.838  148.822 6.2720 157.169 6.6291 -8.347549      9.125974  
1 1 1 -4  11  10 o 54.039  2.2912 0.0000  0.0000  ?       ?       29.268  2.4763  ?       ?      54.039  2.2912 ?              ?         
1 1 1 -4  11  11 o 63.516  1.9002 40.319  2.4069  38.329  3.2577  42.711  3.5718  61.801  2.6356 65.230  2.7379 -3.428230      3.800325  
1 1 1 -4  11  12 o 40.375  1.4995 16.364  1.1579  16.414  1.4417  16.273  1.9435  40.478  1.7809 40.273  2.4130 0.2049828      2.998996  
1 1 1 -4  11  13 o 143.014 6.2012 213.301 17.714  206.940 24.316  220.494 25.857  140.841 8.6326 145.188 8.9049 -4.346497      12.40235  
1 1 1 -4  11  14 o 61.768  1.8506 38.063  2.2729  35.803  3.0243  40.997  3.4456  59.687  2.5334 63.849  2.6982 -4.161709      3.701196  
1 1 1 -4  11  15 o 27.094  1.3780 0.0000  0.0000  ?       ?       7.3549  0.7467  ?       ?      27.094  1.3780 ?              ?         
1 1 1 -4  11  16 o 17.827  0.8092 3.1568  0.2872  2.8777  0.3853  3.5061  0.4310  16.948  1.1366 18.707  1.1520 -1.758581      1.618348  
1 1 1 -4  11  17 o 25.623  1.3055 0.0000  0.0000  ?       ?       6.5874  0.6690  ?       ?      25.623  1.3055 ?              ?         
1 1 1 -4  11  19 o 50.861  1.5597 26.301  1.5851  25.569  2.1839  27.116  2.3042  50.126  2.1784 51.597  2.2328 -1.471741      3.119488  
1 1 1 -4  11  20 o 43.766  1.4702 19.443  1.2823  21.865  1.8877  17.367  1.7473  46.301  2.0385 41.231  2.1189 5.069195       2.940304  
1 1 1 -4  11  21 o 52.624  2.3953 29.546  2.5094  32.070  3.7766  27.552  3.3578  54.539  3.4623 50.709  3.3109 3.830051       4.790558  
1 1 1 -4  11  22 o 28.323  1.4207 8.1515  0.8048  8.1515  0.8048  ?       ?       28.323  1.4207 ?       ?      ?              ?         
1 1 1 -4  11  23 o 35.006  1.2339 12.652  0.8591  13.002  1.1660  12.236  1.2706  35.598  1.6378 34.414  1.8460 1.183521       2.467802  
1 1 1 -4  11  24 o 23.454  1.3228 5.6284  0.6205  5.6284  0.6205  ?       ?       23.454  1.3228 ?       ?      ?              ?         
1 1 1 -4  11  25 o 17.774  2.2036 0.0000  0.0000  ?       ?       3.4075  0.7833  ?       ?      17.774  2.2036 ?              ?         
1 1 1 -4  11  26 o 14.906  2.4517 3.1744  0.7266  3.6297  0.8963  2.3018  1.2408  17.665  2.5371 12.148  4.1960 5.517121       4.903391  
1 1 1 -4  11  27 o 18.292  1.3512 3.5101  0.4943  3.5101  0.4943  ?       ?       18.292  1.3512 ?       ?      ?              ?         
1 1 1 -4  11  28 o 14.952  1.2921 2.3619  0.3864  2.3619  0.3864  ?       ?       14.952  1.2921 ?       ?      ?              ?         
1 1 1 -4  11  30 o 4.0831  2.0186 0.0000  0.0000  ?       ?       -0.9975 0.6082  ?       ?      4.0831  2.0186 ?              ?         
1 1 1 -4  12  1  o 120.817 3.5624 146.089 8.5896  140.651 11.696  152.456 12.655  118.392 4.9396 123.243 5.1344 -4.851280      7.124708  
1 1 1 -4  12  2  o 41.412  1.3024 16.933  1.0705  15.376  1.4118  19.039  1.6422  39.202  1.8006 43.622  1.8823 -4.419838      2.604848  
1 1 1 -4  12  3  o 92.591  3.8704 85.594  7.1286  91.812  10.779  80.759  9.5039  95.544  5.6407 89.639  5.3012 5.905540       7.740823  
1 1 1 -4  12  4  o 86.805  3.6371 73.704  6.1768  66.544  7.8177  85.600  10.077  81.377  4.8034 92.232  5.4627 -10.85435      7.274194  
1 1 1 -4  12  5  o 80.004  2.3630 64.030  3.7745  61.839  5.1578  66.556  5.5384  78.538  3.2837 81.470  3.3990 -2.932648      4.726089  
1 1 1 -4  12  6  o 97.435  2.8853 95.290  5.6189  93.470  7.7794  97.275  8.1244  96.468  4.0321 98.402  4.1282 -1.933479      5.770574  
1 1 1 -4  12  7  o 142.541 4.2339 205.312 12.055  199.518 16.561  211.842 17.582  140.431 5.8965 144.651 6.0775 -4.220062      8.467862  
1 1 1 -4  12  8  o 85.292  2.5274 72.640  4.2908  68.664  5.7397  77.677  6.4604  82.675  3.4712 87.909  3.6745 -5.234222      5.054812  
1 1 1 -4  12  9  o 77.988  2.3163 60.699  3.5938  57.318  4.7948  65.033  5.4288  75.538  3.1738 80.438  3.3746 -4.899605      4.632533  
1 1 1 -4  12  10 o 101.763 4.3198 104.752 8.7404  98.508  11.626  112.869 13.255  98.364  5.9096 105.162 6.3024 -6.797531      8.639647  
1 1 1 -4  12  11 o 80.651  3.4093 65.850  5.4950  64.091  7.5910  67.786  7.9646  79.532  4.7723 81.771  4.8701 -2.238434      6.818541  
1 1 1 -4  12  12 o 156.406 4.7119 250.088 14.701  240.014 19.938  262.089 21.761  153.054 6.5133 159.759 6.8107 -6.704987      9.423805  
1 1 1 -4  12  13 o 47.110  1.4335 22.264  1.3506  22.332  1.9208  22.197  1.8994  47.180  2.0355 47.039  2.0190 0.1413193      2.867007  
1 1 1 -4  12  14 o 12.810  1.1588 1.6431  0.2969  1.6431  0.2969  ?       ?       12.810  1.1588 ?       ?      ?              ?         
1 1 1 -4  12  15 o 6.4811  1.9020 0.0000  0.0000  ?       ?       0.4289  0.2625  ?       ?      6.4811  1.9020 ?              ?         
1 1 1 -4  12  16 o 46.774  1.4366 21.965  1.3401  20.958  1.8145  23.172  1.9879  45.607  1.9892 47.940  2.0733 -2.332947      2.873253  
1 1 1 -4  12  17 o 35.422  1.1500 12.622  0.8142  12.109  1.1294  13.176  1.1750  34.674  1.6285 36.169  1.6242 -1.495407      2.300068  
1 1 1 -4  12  18 o 15.176  1.1029 0.0000  0.0000  ?       ?       2.3132  0.3348  ?       ?      15.176  1.1029 ?              ?         
1 1 1 -4  12  19 o 26.562  1.0477 7.1830  0.5522  6.3663  0.7980  7.9335  0.7650  25.081  1.5908 28.043  1.3640 -2.961550      2.095492  
1 1 1 -4  12  20 o 9.8544  1.8050 0.6445  0.2474  0.5195  0.2608  1.7749  0.7840  7.0059  1.8380 12.703  3.1071 -5.696983      3.610058  
1 1 1 -4  12  21 f 31.101  1.2015 9.7210  0.7218  9.2902  0.9013  10.491  1.2051  30.231  1.4907 31.971  1.8847 -1.740007      2.402991  
1 1 1 -4  12  22 o 28.431  1.1372 8.2816  0.6388  8.3191  0.8421  8.2308  0.9803  28.559  1.4743 28.302  1.7318 0.2570324      2.274356  
1 1 1 -4  12  23 o 26.720  1.1397 7.4347  0.6010  8.6670  0.8425  6.1582  0.8575  29.074  1.4489 24.365  1.7597 4.709164       2.279433  
1 1 1 -4  12  24 o 17.402  2.3815 3.0031  0.7449  2.2017  0.8592  5.4264  1.4942  13.527  3.2183 21.276  3.5114 -7.748838      4.763093  
1 1 1 -4  12  25 o 14.953  1.1838 1.7941  0.2984  1.3650  0.3306  3.6779  0.6927  11.425  1.4469 18.481  1.8739 -7.056551      2.367514  
1 1 1 -4  12  26 o 10.885  1.7402 1.8447  0.3323  2.0764  0.3613  0.5731  0.8463  14.079  1.2830 7.6913  3.2353 6.388027       3.480370  
1 1 1 -4  12  27 o 12.638  2.5952 0.0000  0.0000  ?       ?       1.9924  0.6334  ?       ?      12.638  2.5952 ?              ?         
1 1 1 -4  12  28 o 7.1898  2.0978 0.6228  0.3202  0.6228  0.3202  ?       ?       7.1898  2.0978 ?       ?      ?              ?         
1 1 1 -4  12  29 o 14.867  1.3159 2.5548  0.3470  2.5503  0.4096  2.5662  0.6527  15.346  1.3347 14.388  2.2683 0.9578886      2.631889  
1 1 1 -4  12  30 o 5.2240  2.4325 0.0000  0.0000  ?       ?       -0.0841 0.6179  ?       ?      5.2240  2.4325 ?              ?         
1 1 1 -4  13  1  o 168.499 7.1396 288.604 23.968  274.710 32.239  305.772 35.837  164.082 9.8241 172.916 10.363 -8.833755      14.27925  
1 1 1 -4  13  2  o 111.929 3.3109 125.886 7.4109  124.653 10.386  127.164 10.578  111.374 4.6625 112.485 4.7021 -1.111320      6.621840  
1 1 1 -4  13  3  o 110.158 3.2609 121.976 7.1841  122.252 10.179  121.701 10.141  110.281 4.6148 110.034 4.6083 0.2476501      6.521715  
1 1 1 -4  13  4  o 88.628  2.6225 78.450  4.6310  74.599  6.2298  83.206  6.9232  86.217  3.6129 91.038  3.8024 -4.820602      5.245098  
1 1 1 -4  13  5  o 60.600  1.8048 36.791  2.1869  36.308  3.0534  37.300  3.1338  60.193  2.5363 61.008  2.5683 -0.8149223     3.609634  
1 1 1 -4  13  6  o 180.594 5.4161 332.321 19.523  320.469 26.608  346.140 28.732  177.190 7.5085 183.999 7.8076 -6.808670      10.83214  
1 1 1 -4  13  7  o 26.840  1.3516 7.2095  0.7256  7.2095  0.7256  ?       ?       26.840  1.3516 ?       ?      ?              ?         
1 1 1 -4  13  8  o 53.280  2.2735 28.445  2.4187  27.068  3.3078  30.029  3.5458  51.899  3.1868 54.660  3.2435 -2.760170      4.547089  
1 1 1 -4  13  9  o 67.744  2.0262 45.798  2.7314  43.330  3.6484  48.945  4.1199  65.690  2.7770 69.798  2.9514 -4.108025      4.052426  
1 1 1 -4  13  10 o 23.021  1.1879 0.0000  0.0000  ?       ?       5.3040  0.5469  ?       ?      23.021  1.1879 ?              ?         
1 1 1 -4  13  12 o 50.816  1.5507 25.919  1.5759  26.203  2.2499  25.646  2.2079  51.088  2.2020 50.543  2.1841 0.5448303      3.101498  
1 1 1 -4  13  13 o 38.387  1.2085 14.777  0.9276  14.942  1.3270  14.619  1.2972  38.596  1.7191 38.178  1.6989 0.4183998      2.416917  
1 1 1 -4  13  14 f 29.170  0.9841 8.4628  0.5706  9.1394  0.8669  7.9457  0.7579  30.188  1.4358 28.152  1.3461 2.035517       1.968112  
1 1 1 -4  13  15 o 54.079  1.6432 29.498  1.7751  28.593  2.4381  30.519  2.5894  53.206  2.2912 54.953  2.3560 -1.747196      3.286384  
1 1 1 -4  13  16 o 41.438  1.8580 17.329  1.5398  17.329  1.5398  ?       ?       41.438  1.8580 ?       ?      ?              ?         
1 1 1 -4  13  17 o 40.625  1.5117 16.884  1.1823  16.297  1.9371  17.232  1.4926  39.969  2.4232 41.281  1.8079 -1.311481      3.023358  
1 1 1 -4  13  18 o 43.692  1.9516 19.759  1.7047  20.508  2.4292  19.032  2.3929  44.525  2.7279 42.859  2.7917 1.666367       3.903201  
1 1 1 -4  13  19 o 17.603  1.1281 0.0000  0.0000  ?       ?       3.1220  0.3971  ?       ?      17.603  1.1281 ?              ?         
1 1 1 -4  13  20 o 49.702  1.5526 25.530  1.5432  25.578  2.1990  25.483  2.1662  49.738  2.2106 49.666  2.1808 0.7125473E-01  3.105225  
1 1 1 -4  13  21 o 29.397  1.0050 8.7784  0.5903  8.9979  0.8583  8.5812  0.8132  29.738  1.4430 29.056  1.3993 0.6818790      2.010041  
1 1 1 -4  13  22 o 16.325  2.3546 3.8417  0.4879  4.0848  0.5178  1.9169  1.4571  20.027  1.2928 12.623  4.5282 7.403647       4.709123  
1 1 1 -4  13  23 o 12.763  2.0277 1.6524  0.5286  3.0908  0.8907  0.8706  0.6567  16.682  2.6696 8.8431  3.0527 7.838929       4.055333  
1 1 1 -4  13  24 o 20.696  1.8065 0.0000  0.0000  ?       ?       4.5394  0.7478  ?       ?      20.696  1.8065 ?              ?         
1 1 1 -4  13  25 o 12.262  1.3177 2.1919  0.4101  4.1257  0.5275  -0.7622 0.6520  19.819  1.3308 4.7056  2.2747 15.11351       2.635360  
1 1 1 -4  13  26 o 14.209  4.1774 0.0000  0.0000  ?       ?       3.3022  1.2650  ?       ?      14.209  4.1774 ?              ?         
1 1 1 -4  13  27 o 9.8293  1.5752 0.8339  0.2542  0.5903  0.2802  1.9679  0.6044  7.0883  1.9264 12.570  2.4929 -5.482056      3.150476  
1 1 1 -4  13  28 o 15.517  1.3044 2.5861  0.4048  2.5861  0.4048  ?       ?       15.517  1.3044 ?       ?      ?              ?         
1 1 1 -4  13  29 o 4.6092  1.5827 -0.5718 0.2961  -0.7833 0.3251  0.4608  0.7182  2.7668  1.3834 6.4516  2.8472 -3.684843      3.165499  
1 1 1 -4  14  1  o 104.611 3.1069 110.020 6.5003  110.067 9.1973  109.974 9.1882  104.633 4.3950 104.590 4.3925 0.4358673E-01  6.213714  
1 1 1 -4  14  2  o 84.219  2.4868 71.148  4.1865  69.733  5.8067  72.679  6.0414  83.350  3.4833 85.087  3.5501 -1.736427      4.973616  
1 1 1 -4  14  3  o 98.588  2.9152 97.566  5.7391  94.384  7.8546  101.211 8.4060  96.876  4.0539 100.299 4.1905 -3.423073      5.830480  
1 1 1 -4  14  4  o 112.068 3.3226 125.827 7.4106  119.072 9.9075  134.406 11.165  108.702 4.5572 115.434 4.8362 -6.731903      6.645104  
1 1 1 -4  14  5  o 178.895 7.7920 334.206 27.769  317.954 37.330  354.340 41.549  174.284 10.710 183.505 11.321 -9.221405      15.58396  
1 1 1 -4  14  6  o 61.712  2.6203 37.947  3.2126  35.200  4.2550  41.590  4.8996  59.151  3.5967 64.273  3.8116 -5.121307      5.240632  
1 1 1 -4  14  7  f 197.559 6.0127 404.920 23.757  403.734 33.522  406.118 33.674  197.274 8.4963 197.843 8.5103 -0.5697479     12.02550  
1 1 1 -4  14  8  o 58.448  2.4590 0.0000  0.0000  ?       ?       34.278  2.8745  ?       ?      58.448  2.4590 ?              ?         
1 1 1 -4  14  9  f 87.299  2.6072 76.644  4.5450  73.731  6.2186  79.984  6.6591  85.532  3.6353 89.065  3.7383 -3.532936      5.214425  
1 1 1 -4  14  10 o 171.742 5.2318 303.138 17.871  286.646 23.821  324.372 27.029  166.627 7.1479 176.857 7.6416 -10.23001      10.46359  
1 1 1 -4  14  11 o 111.749 3.3528 126.573 7.4588  119.855 9.9855  135.052 11.218  108.477 4.6026 115.021 4.8767 -6.543701      6.705641  
1 1 1 -4  14  12 o 62.557  2.3277 39.338  2.7165  38.896  3.2869  40.291  4.8254  62.134  2.6450 62.980  3.8309 -0.8464088     4.655304  
1 1 1 -4  14  13 o 15.864  0.8205 2.5133  0.2596  2.4123  0.3520  2.6337  0.3845  15.517  1.1343 16.212  1.1858 -0.6952734     1.640971  
1 1 1 -4  14  14 o 14.068  1.2059 0.0000  0.0000  ?       ?       1.9847  0.3393  ?       ?      14.068  1.2059 ?              ?         
1 1 1 -4  14  15 o 9.9371  1.7616 1.1202  0.2771  1.1852  0.2983  0.7115  0.7485  10.859  1.3737 9.0152  3.2443 1.843792       3.523129  
1 1 1 -4  14  16 o 40.076  1.7871 16.200  1.4106  15.264  1.8209  17.604  2.2308  38.705  2.3523 41.447  2.6911 -2.741821      3.574274  
1 1 1 -4  14  17 o 40.123  1.2733 16.092  1.0119  14.661  1.3235  18.106  1.5699  38.027  1.7402 42.218  1.8593 -4.190151      2.546634  
1 1 1 -4  14  18 o 17.577  1.1338 0.0000  0.0000  ?       ?       3.1122  0.3986  ?       ?      17.577  1.1338 ?              ?         
1 1 1 -4  14  19 o 33.596  1.6011 11.483  1.0758  11.483  1.0758  ?       ?       33.596  1.6011 ?       ?      ?              ?         
1 1 1 -4  14  20 o 29.604  1.1846 8.9732  0.6828  9.0154  0.8730  8.9069  1.0956  29.770  1.4663 29.439  1.8609 0.3315411      2.369146  
1 1 1 -4  14  21 o 9.0360  2.0016 0.4053  0.2458  1.8306  0.9189  0.2955  0.2551  12.528  3.5217 5.5440  1.9037 6.984037       4.003270  
1 1 1 -4  14  22 o 9.6589  1.4267 0.0000  0.0000  ?       ?       0.9609  0.2756  ?       ?      9.6589  1.4267 ?              ?         
1 1 1 -4  14  23 o 16.364  2.1849 0.0000  0.0000  ?       ?       2.8926  0.7150  ?       ?      16.364  2.1849 ?              ?         
1 1 1 -4  14  24 o 19.549  1.2217 3.9706  0.4777  3.9706  0.4777  ?       ?       19.549  1.2217 ?       ?      ?              ?         
1 1 1 -4  14  25 o 8.5731  2.9983 0.0000  0.0000  ?       ?       0.9311  0.6352  ?       ?      8.5731  2.9983 ?              ?         
1 1 1 -4  14  27 o 17.891  1.4615 3.4684  0.5230  3.4684  0.5230  ?       ?       17.891  1.4615 ?       ?      ?              ?         
1 1 1 -4  14  28 o 4.6123  2.2246 0.0000  0.0000  ?       ?       -0.5498 0.6130  ?       ?      4.6123  2.2246 ?              ?         
1 1 1 -4  15  1  o 57.081  2.4148 32.699  2.7557  31.787  3.8330  33.675  3.9645  56.258  3.4067 57.903  3.4234 -1.645275      4.829612  
1 1 1 -4  15  2  o 34.023  1.5855 11.035  1.0518  9.0037  1.3231  14.522  1.7338  29.977  2.2069 38.069  2.2772 -8.091534      3.171091  
1 1 1 -4  15  3  o 90.080  2.6655 81.644  4.8021  81.673  6.7976  81.614  6.7848  90.096  3.7724 90.064  3.7666 0.3190613E-01  5.330899  
1 1 1 -4  15  4  o 72.817  2.1688 53.262  3.1586  53.168  4.4631  53.355  4.4707  72.753  3.0673 72.881  3.0671 -0.1281967     4.337677  
1 1 1 -4  15  5  o 64.612  1.9219 41.810  2.4794  40.312  3.3898  43.534  3.6359  63.374  2.6744 65.850  2.7607 -2.476307      3.843735  
1 1 1 -4  15  6  o 83.596  2.4801 70.349  4.1460  69.663  5.8103  71.061  5.9179  83.183  3.4925 84.009  3.5222 -0.8257599     4.960189  
1 1 1 -4  15  7  f 92.172  2.7384 85.471  5.0368  82.185  6.8519  89.334  7.4293  90.267  3.7954 94.078  3.9485 -3.810837      5.476820  
1 1 1 -4  15  8  o 102.527 3.0574 105.765 6.2464  100.798 8.4113  111.872 9.3270  99.884  4.2105 105.170 4.4343 -5.285332      6.114829  
1 1 1 -4  15  9  o 64.148  2.7105 0.0000  0.0000  ?       ?       41.376  3.4774  ?       ?      64.148  2.7105 ?              ?         
1 1 1 -4  15  10 o 110.494 3.3175 124.306 7.3155  119.660 9.9593  129.749 10.781  108.303 4.5979 112.685 4.7836 -4.381424      6.635006  
1 1 1 -4  15  11 o 53.053  2.3004 28.318  2.4409  28.318  2.4409  ?       ?       53.053  2.3004 ?       ?      ?              ?         
1 1 1 -4  15  12 o 54.794  2.0398 29.943  2.0718  29.157  2.4845  31.739  3.7540  53.763  2.3105 55.825  3.3623 -2.061466      4.079652  
1 1 1 -4  15  13 o 15.299  1.5615 2.7680  0.5575  6.2050  0.7790  -0.8399 0.7982  24.847  1.5677 5.7520  2.7009 19.09470       3.122918  
1 1 1 -4  15  14 o 26.890  1.2525 7.5061  0.6507  8.3759  0.8512  6.2832  1.0093  28.854  1.4749 24.925  2.0246 3.929085       2.504920  
1 1 1 -4  15  16 o 34.790  1.5776 0.0000  0.0000  ?       ?       12.243  1.0977  ?       ?      34.790  1.5776 ?              ?         
1 1 1 -4  15  17 o 18.466  0.8362 3.4418  0.3084  3.3113  0.4425  3.5651  0.4300  18.120  1.2210 18.811  1.1428 -0.6912346     1.672427  
1 1 1 -4  15  18 o 21.297  1.4577 0.0000  0.0000  ?       ?       4.6003  0.6209  ?       ?      21.297  1.4577 ?              ?         
1 1 1 -4  15  19 o 34.055  2.5716 12.207  1.7515  12.207  1.7515  ?       ?       34.055  2.5716 ?       ?      ?              ?         
1 1 1 -4  15  20 o 30.514  1.0480 9.3550  0.6301  10.445  0.9985  8.6334  0.8123  31.929  1.5636 29.099  1.3958 2.830042       2.095987  
1 1 1 -4  15  21 o 13.802  0.8618 1.9312  0.2370  1.7292  0.3210  2.1732  0.3513  13.011  1.2336 14.593  1.2037 -1.582241      1.723520  
1 1 1 -4  15  22 o 19.347  1.2611 3.8401  0.4880  3.8401  0.4880  ?       ?       19.347  1.2611 ?       ?      ?              ?         
1 1 1 -4  15  23 o 14.505  1.5772 2.8048  0.3838  4.0879  0.5054  1.0575  0.5898  19.812  1.2755 9.1975  2.8850 10.61498       3.154386  
1 1 1 -4  15  25 o 12.473  1.6645 1.7064  0.3272  1.5990  0.3642  2.1565  0.7456  12.198  1.4928 12.747  2.9756 -0.5495291     3.329064  
1 1 1 -4  15  27 o 19.524  1.1870 4.1732  0.4230  4.0361  0.5031  4.5040  0.7812  19.410  1.2959 19.638  1.9890 -0.2280903     2.373909  
1 1 1 -4  16  1  o 56.368  1.6763 31.856  1.8897  31.489  2.6540  32.234  2.6913  56.039  2.3680 56.697  2.3734 -0.6582718     3.352654  
1 1 1 -4  16  2  o 144.801 4.3302 213.462 12.530  208.312 17.294  219.152 18.178  142.999 6.0470 146.603 6.1997 -3.604721      8.660434  
1 1 1 -4  16  3  o 73.181  2.1728 53.813  3.1796  53.161  4.4479  54.494  4.5470  72.730  3.0578 73.632  3.0876 -0.9024506     4.345520  
1 1 1 -4  16  4  o 60.260  1.8009 36.301  2.1633  38.169  3.2200  34.765  2.9205  61.662  2.6110 58.859  2.4809 2.803448       3.601723  
1 1 1 -4  16  5  o 67.118  1.9987 45.256  2.6826  44.735  3.7603  45.796  3.8283  66.725  2.8178 67.510  2.8353 -0.7848282     3.997358  
1 1 1 -4  16  6  o 97.835  4.1070 0.0000  0.0000  ?       ?       96.653  8.0362  ?       ?      97.835  4.1070 ?              ?         
1 1 1 -4  16  7  o 72.327  2.1564 52.406  3.1089  49.864  4.1938  55.507  4.6322  70.400  2.9785 74.255  3.1192 -3.854759      4.312872  
1 1 1 -4  16  8  o 28.727  0.9738 8.2103  0.5576  7.4868  0.7539  9.0839  0.8285  27.339  1.3788 30.114  1.3755 -2.775187      1.947563  
1 1 1 -4  16  9  o 3.6092  1.6370 -0.1500 0.2549  -0.1500 0.2549  ?       ?       3.6092  1.6370 ?       ?      ?              ?         
1 1 1 -4  16  10 o 39.554  1.2501 15.610  0.9856  14.518  1.3283  16.949  1.4700  38.026  1.7466 41.083  1.7891 -3.057152      2.500282  
1 1 1 -4  16  11 o 32.317  1.4780 10.522  0.9483  10.504  1.2667  10.545  1.4304  32.300  1.9607 32.333  2.2121 -0.3210449E-01 2.955957  
1 1 1 -4  16  12 o 45.254  1.4076 20.618  1.2718  19.918  1.7382  21.423  1.8658  44.437  1.9558 46.071  2.0250 -1.634026      2.815228  
1 1 1 -4  16  13 o 68.008  2.9224 0.0000  0.0000  ?       ?       47.393  3.9749  ?       ?      68.008  2.9224 ?              ?         
1 1 1 -4  16  14 o 58.736  1.7963 35.222  2.1064  33.784  2.8761  36.886  3.0934  57.466  2.5025 60.006  2.5776 -2.539234      3.592522  
1 1 1 -4  16  15 o 15.019  1.1106 2.2688  0.3336  2.2688  0.3336  ?       ?       15.019  1.1106 ?       ?      ?              ?         
1 1 1 -4  16  16 o 27.015  1.5252 7.5219  0.7732  7.4281  1.3433  7.5685  0.9456  26.760  2.5099 27.269  1.7337 -0.5091248     3.050459  
1 1 1 -4  16  17 o 6.6456  3.0620 -0.6111 0.9464  -0.6111 0.9464  ?       ?       6.6456  3.0620 ?       ?      ?              ?         
1 1 1 -4  16  18 o 34.519  1.6219 12.165  1.1198  12.165  1.1198  ?       ?       34.519  1.6219 ?       ?      ?              ?         
1 1 1 -4  16  19 o 4.4741  1.8093 0.0000  0.0000  ?       ?       0.0970  0.2513  ?       ?      4.4741  1.8093 ?              ?         
1 1 1 -4  16  22 o 5.5604  1.2107 0.2145  0.1876  -0.1653 0.2553  0.6598  0.2765  3.4513  1.5902 7.6696  1.8260 -4.218242      2.421422  
1 1 1 -4  16  23 o 32.228  2.2167 11.771  1.4288  11.771  1.4288  ?       ?       32.228  2.2167 ?       ?      ?              ?         
1 1 1 -4  16  24 o 11.937  1.6792 1.9815  0.3433  2.2808  0.4016  1.1698  0.6613  14.648  1.3709 9.2261  3.0658 5.421668       3.358380  
1 1 1 -4  16  25 o 14.128  1.3422 2.1321  0.3792  2.1321  0.3792  ?       ?       14.128  1.3422 ?       ?      ?              ?         
1 1 1 -4  16  27 o 4.4263  1.6626 -0.7083 0.2972  -0.7062 0.3042  -0.7537 1.3877  2.7239  1.3596 6.1287  3.0345 -3.404834      3.325190  
1 1 1 -4  17  1  o 45.960  1.3879 21.170  1.2757  20.883  1.8010  21.459  1.8072  45.647  1.9728 46.273  1.9528 -0.6259193     2.775845  
1 1 1 -4  17  2  o 80.784  2.3977 65.707  3.8739  65.299  5.4552  66.122  5.5021  80.531  3.3870 81.036  3.3948 -0.5050659     4.795470  
1 1 1 -4  17  3  o 45.484  1.3877 20.552  1.2557  19.028  1.6738  22.515  1.8991  43.574  1.9206 47.394  2.0035 -3.819862      2.775398  
1 1 1 -4  17  5  o 62.281  1.8638 38.736  2.3097  41.329  3.4851  36.705  3.0843  64.119  2.7177 60.444  2.5514 3.674824       3.727621  
1 1 1 -4  17  6  o 25.723  0.9216 6.3253  0.4631  5.1546  0.5854  8.2836  0.7571  22.687  1.2901 28.759  1.3163 -6.072044      1.843153  
1 1 1 -4  17  7  o 4.3628  1.7542 0.0856  0.2343  0.0856  0.2343  ?       ?       4.3628  1.7542 ?       ?      ?              ?         
1 1 1 -4  17  8  o 95.955  4.1542 95.812  7.9675  94.071  11.045  97.702  11.505  95.090  5.8076 96.820  5.9413 -1.730087      8.308307  
1 1 1 -4  17  9  o 77.718  3.3033 0.0000  0.0000  ?       ?       61.469  5.1346  ?       ?      77.718  3.3033 ?              ?         
1 1 1 -4  17  10 o 78.551  2.3764 62.579  3.7115  58.803  4.9362  67.489  5.6295  75.901  3.2517 81.201  3.4664 -5.300240      4.752854  
1 1 1 -4  17  11 o 41.892  1.8263 0.0000  0.0000  ?       ?       17.700  1.5302  ?       ?      41.892  1.8263 ?              ?         
1 1 1 -4  17  12 o 42.506  1.3247 18.248  1.1257  17.631  1.5660  18.908  1.6193  41.763  1.8749 43.250  1.8720 -1.487572      2.649449  
1 1 1 -4  17  13 o 33.483  1.1061 11.322  0.7404  10.946  1.0466  11.698  1.0475  32.922  1.5895 34.044  1.5385 -1.122124      2.212108  
1 1 1 -4  17  14 f 26.914  1.5211 7.5336  0.7827  6.9295  1.2836  7.8912  0.9875  25.946  2.4736 27.882  1.7709 -1.936543      3.042168  
1 1 1 -4  17  15 o 13.317  0.8416 1.7240  0.2191  1.3043  0.2831  2.3499  0.3458  11.366  1.2456 15.268  1.1323 -3.902676      1.683291  
1 1 1 -4  17  16 o 54.582  1.7090 31.006  1.8655  30.535  2.6254  31.486  2.6513  54.157  2.4238 55.006  2.4100 -0.8485069     3.418053  
1 1 1 -4  17  17 o 37.275  1.6628 0.0000  0.0000  ?       ?       14.204  1.2396  ?       ?      37.275  1.6628 ?              ?         
1 1 1 -4  17  18 o 30.743  1.4571 0.0000  0.0000  ?       ?       9.6543  0.8959  ?       ?      30.743  1.4571 ?              ?         
1 1 1 -4  17  19 o 35.957  1.7403 13.476  1.2515  13.476  1.2515  ?       ?       35.957  1.7403 ?       ?      ?              ?         
1 1 1 -4  17  20 o 18.495  0.8352 3.4324  0.3039  3.8566  0.4847  3.1577  0.3901  19.394  1.2496 17.596  1.1084 1.798845       1.670359  
1 1 1 -4  17  22 o 14.774  1.6332 2.7712  0.4212  3.9936  0.5717  1.3199  0.6229  19.408  1.4728 10.140  2.9155 9.268427       3.266370  
1 1 1 -4  17  23 o 13.419  0.8954 1.8849  0.2394  2.1310  0.3537  1.6770  0.3251  14.235  1.2425 12.604  1.2896 1.631122       1.790809  
1 1 1 -4  17  24 o 19.641  1.3383 4.1171  0.5257  4.1171  0.5257  ?       ?       19.641  1.3383 ?       ?      ?              ?         
1 1 1 -4  17  25 o 12.192  2.6208 1.2433  0.3137  1.1010  0.3189  5.5394  1.7523  9.9005  1.6105 14.483  4.9880 -4.582268      5.241523  
1 1 1 -4  17  26 o 6.0484  2.8123 0.1443  0.8221  0.1443  0.8221  ?       ?       6.0484  2.8123 ?       ?      ?              ?         
1 1 1 -4  18  1  o 42.527  1.3253 17.894  1.1170  16.524  1.4648  19.798  1.7267  40.610  1.8035 44.444  1.9426 -3.834011      2.650670  
1 1 1 -4  18  2  o 62.928  1.8781 39.626  2.3565  37.738  3.1856  41.908  3.5020  61.287  2.5990 64.570  2.7118 -3.283291      3.756141  
1 1 1 -4  18  3  o 105.109 3.1439 111.930 6.5932  107.664 8.9592  116.969 9.7377  102.967 4.3505 107.252 4.5397 -4.284317      6.287733  
1 1 1 -4  18  4  o 117.448 5.1124 144.133 11.973  138.202 16.200  151.272 17.773  114.931 7.0478 119.965 7.4078 -5.034317      10.22480  
1 1 1 -4  18  5  o 27.417  1.2791 7.3015  0.6739  6.7334  0.8302  8.3986  1.1537  25.914  1.6018 28.920  1.9946 -3.006264      2.558164  
1 1 1 -4  18  6  o 87.083  2.6136 76.616  4.5314  72.494  6.0693  81.807  6.8115  84.492  3.5917 89.674  3.7979 -5.182510      5.227286  
1 1 1 -4  18  7  o 58.374  1.7671 34.116  2.0513  31.820  2.7297  37.096  3.1092  56.151  2.4307 60.596  2.5655 -4.444946      3.534145  
1 1 1 -4  18  8  o 41.189  1.2946 17.041  1.0655  16.193  1.4726  17.972  1.5435  40.115  1.8355 42.263  1.8261 -2.147217      2.589110  
1 1 1 -4  18  9  o 46.116  1.4163 21.453  1.3059  20.890  1.8203  22.050  1.8746  45.494  2.0006 46.739  2.0054 -1.244926      2.832682  
1 1 1 -4  18  10 f 41.431  1.7895 0.0000  0.0000  ?       ?       17.322  1.4828  ?       ?      41.431  1.7895 ?              ?         
1 1 1 -4  18  11 o 5.2331  2.5973 -2.4107 1.0343  -2.4107 1.0343  ?       ?       5.2331  2.5973 ?       ?      ?              ?         
1 1 1 -4  18  12 o 38.806  1.8013 15.410  1.3803  15.958  2.1436  15.022  1.8040  39.315  2.7262 38.298  2.3552 1.017300       3.602661  
1 1 1 -4  18  13 o 39.314  1.2505 15.691  0.9823  15.780  1.4227  15.610  1.3579  39.408  1.8050 39.220  1.7312 0.1882668      2.501051  
1 1 1 -4  18  14 o 31.589  1.4960 0.0000  0.0000  ?       ?       10.124  0.9452  ?       ?      31.589  1.4960 ?              ?         
1 1 1 -4  18  15 o 31.755  1.0584 10.225  0.6692  10.552  1.0007  9.9606  0.9001  32.192  1.5543 31.318  1.4370 0.8738041      2.116842  
1 1 1 -4  18  16 o 44.869  1.9758 0.0000  0.0000  ?       ?       20.804  1.7731  ?       ?      44.869  1.9758 ?              ?         
1 1 1 -4  18  17 o 16.567  1.1892 2.7856  0.3940  2.7856  0.3940  ?       ?       16.567  1.1892 ?       ?      ?              ?         
1 1 1 -4  18  19 o 36.407  1.4875 13.570  0.9744  15.740  1.8838  12.778  1.1386  37.813  2.4910 35.001  1.6265 2.811958       2.974984  
1 1 1 -4  18  20 o 12.566  1.5728 1.8842  0.3235  1.9790  0.3741  1.6031  0.6439  13.756  1.3598 11.377  2.8364 2.378872       3.145547  
1 1 1 -4  18  21 o 6.0181  1.9702 0.3986  0.2731  0.3986  0.2731  ?       ?       6.0181  1.9702 ?       ?      ?              ?         
1 1 1 -4  18  22 o 13.938  1.9391 3.2208  0.4021  1.3651  1.0117  3.5689  0.4382  9.4142  3.6922 18.462  1.1867 -9.047854      3.878230  
1 1 1 -4  18  23 o 3.8756  1.8008 0.0000  0.0000  ?       ?       -0.2014 0.3363  ?       ?      3.8756  1.8008 ?              ?         
1 1 1 -4  18  24 o 6.0690  1.8963 0.2640  0.3384  0.4017  0.9375  0.2433  0.3629  6.8527  3.1169 5.2854  2.1608 1.567318       3.792629  
1 1 1 -4  18  25 o 13.319  1.5596 2.6312  0.3728  3.8814  0.4906  0.9240  0.5734  18.866  1.3003 7.7724  2.8353 11.09373       3.119266  
1 1 1 -4  19  1  o 86.475  3.6919 76.492  6.3679  73.417  8.6326  80.162  9.4313  84.626  5.1004 88.324  5.3390 -3.698105      7.383756  
1 1 1 -4  19  2  o 86.610  2.5927 75.754  4.4781  72.241  6.0598  79.982  6.6467  84.431  3.5886 88.789  3.7430 -4.357231      5.185368  
1 1 1 -4  19  3  o 57.283  1.7408 32.426  1.9677  29.519  2.5431  36.762  3.1060  54.162  2.3477 60.405  2.5710 -6.242718      3.481646  
1 1 1 -4  19  4  o 53.880  1.6285 29.156  1.7520  27.886  2.3948  30.617  2.5697  52.626  2.2753 55.134  2.3304 -2.507893      3.256964  
1 1 1 -4  19  5  o 78.863  2.3745 63.223  3.7400  61.020  5.1274  65.728  5.4673  77.418  3.3115 80.308  3.4039 -2.890190      4.748958  
1 1 1 -4  19  6  o 55.193  2.3385 0.0000  0.0000  ?       ?       30.775  2.5813  ?       ?      55.193  2.3385 ?              ?         
1 1 1 -4  19  7  o 16.075  1.0978 2.5912  0.3530  2.5912  0.3530  ?       ?       16.075  1.0978 ?       ?      ?              ?         
1 1 1 -4  19  8  o 47.718  2.1798 22.688  2.0478  19.508  2.6301  27.584  3.2634  43.622  3.0146 51.814  3.1492 -8.191330      4.359545  
1 1 1 -4  19  9  o 29.564  1.5887 8.9027  0.8913  8.8182  1.5176  8.9472  1.1013  29.381  2.5826 29.748  1.8510 -0.3670387     3.177387  
1 1 1 -4  19  10 o 57.268  1.7548 33.534  2.0077  32.351  2.7619  34.859  2.9237  56.213  2.4566 58.323  2.5065 -2.110657      3.509635  
1 1 1 -4  19  11 o 33.060  2.0536 0.0000  0.0000  ?       ?       11.150  1.3578  ?       ?      33.060  2.0536 ?              ?         
1 1 1 -4  19  12 o 32.099  1.4643 0.0000  0.0000  ?       ?       10.430  0.9401  ?       ?      32.099  1.4643 ?              ?         
1 1 1 -4  19  13 o 42.579  1.8772 0.0000  0.0000  ?       ?       18.553  1.5986  ?       ?      42.579  1.8772 ?              ?         
1 1 1 -4  19  14 o 28.517  0.9996 8.2517  0.5670  8.3641  0.8500  8.1616  0.7610  28.669  1.4824 28.365  1.3415 0.3045235      1.999231  
1 1 1 -4  19  15 o 36.986  1.2171 14.058  0.8998  13.427  1.2639  14.707  1.2813  36.127  1.7493 37.844  1.6928 -1.716366      2.434285  
1 1 1 -4  19  17 o 30.096  1.4679 9.5349  0.8783  10.980  1.3239  8.3986  1.1739  32.123  2.0607 28.069  2.0911 4.054142       2.935830  
1 1 1 -4  19  18 o 19.470  1.1859 0.0000  0.0000  ?       ?       3.8788  0.4618  ?       ?      19.470  1.1859 ?              ?         
1 1 1 -4  19  19 o 6.8927  1.9327 0.0000  0.0000  ?       ?       0.5368  0.2771  ?       ?      6.8927  1.9327 ?              ?         
1 1 1 -4  19  21 o 15.004  1.4316 0.0000  0.0000  ?       ?       2.4058  0.4296  ?       ?      15.004  1.4316 ?              ?         
1 1 1 -4  19  22 o 8.9739  3.6100 1.2739  0.9932  1.2739  0.9932  ?       ?       8.9739  3.6100 ?       ?      ?              ?         
1 1 1 -4  19  23 o 6.6946  2.1210 0.0000  0.0000  ?       ?       0.5540  0.3180  ?       ?      6.6946  2.1210 ?              ?         
1 1 1 -4  19  24 o 8.9252  1.9002 0.0000  0.0000  ?       ?       0.9708  0.3291  ?       ?      8.9252  1.9002 ?              ?         
1 1 1 -4  20  1  o 36.704  1.1468 13.434  0.8359  14.242  1.2738  12.823  1.1078  37.661  1.6912 35.747  1.5495 1.913296       2.293677  
1 1 1 -4  20  2  o 25.362  1.2073 0.0000  0.0000  ?       ?       6.4476  0.6124  ?       ?      25.362  1.2073 ?              ?         
1 1 1 -4  20  3  o 44.619  1.3748 20.028  1.2253  20.370  1.7848  19.722  1.6851  44.973  1.9843 44.265  1.9035 0.7083817      2.749684  
1 1 1 -4  20  4  o 38.323  1.5759 15.325  1.1321  13.328  1.9040  16.418  1.4080  36.252  2.6261 40.393  1.7429 -4.140884      3.151810  
1 1 1 -4  20  5  o 10.076  1.5271 1.5876  0.3671  -1.7185 0.9835  2.1227  0.3956  5.6157  2.7342 14.537  1.3609 -8.920839      3.054139  
1 1 1 -4  20  6  o 40.096  1.2681 16.225  1.0165  15.686  1.4348  16.768  1.4404  39.422  1.8198 40.770  1.7665 -1.347580      2.536143  
1 1 1 -4  20  7  o 15.423  1.0538 0.0000  0.0000  ?       ?       2.3870  0.3251  ?       ?      15.423  1.0538 ?              ?         
1 1 1 -4  20  8  o 35.792  1.3361 13.029  0.9139  12.836  1.5313  13.137  1.1389  35.512  2.1560 36.072  1.5787 -0.5600700     2.672154  
1 1 1 -4  20  10 o 30.176  1.0049 9.1928  0.6052  9.3006  0.8872  9.0990  0.8278  30.332  1.4624 30.020  1.3787 0.3126278      2.009860  
1 1 1 -4  20  11 o 46.215  2.0121 0.0000  0.0000  ?       ?       21.921  1.8598  ?       ?      46.215  2.0121 ?              ?         
1 1 1 -4  20  12 o 22.645  0.8743 5.1946  0.3951  4.8902  0.5650  5.4861  0.5528  21.985  1.2849 23.306  1.1860 -1.320902      1.748608  
1 1 1 -4  20  13 o 22.829  0.8650 5.2771  0.3946  5.0776  0.5608  5.4726  0.5554  22.395  1.2522 23.262  1.1937 -0.8678474     1.729974  
1 1 1 -4  20  14 o 29.545  1.0149 8.8945  0.5976  9.0243  0.8859  8.7861  0.8095  29.720  1.4903 29.370  1.3781 0.3495312      2.029852  
1 1 1 -4  20  15 o 13.278  1.5705 2.2276  0.3343  2.6051  0.3950  1.2747  0.6275  15.989  1.2352 10.567  2.8879 5.422503       3.140948  
1 1 1 -4  20  17 o 29.704  1.4219 0.0000  0.0000  ?       ?       9.1353  0.8447  ?       ?      29.704  1.4219 ?              ?         
1 1 1 -4  20  19 o 25.531  1.7356 7.5941  0.8533  5.4281  1.1844  9.9315  1.2303  21.193  2.7942 29.868  2.0597 -8.674589      3.471268  
1 1 1 -4  20  20 o 9.7514  3.7495 1.5119  1.0327  1.5119  1.0327  ?       ?       9.7514  3.7495 ?       ?      ?              ?         
1 1 1 -4  20  21 o 13.903  0.9413 1.9843  0.2555  2.7133  0.4033  1.4956  0.3302  16.002  1.2600 11.804  1.3986 4.198344       1.882526  
1 1 1 -4  20  22 o 13.663  0.9669 1.8473  0.2490  3.0494  0.4215  1.2023  0.3087  16.870  1.2491 10.455  1.4764 6.414589       1.933895  
1 1 1 -4  20  23 f 12.135  1.5478 0.0000  0.0000  ?       ?       1.6594  0.3756  ?       ?      12.135  1.5478 ?              ?         
1 1 1 -4  21  1  o 65.453  2.8633 42.579  3.6187  51.384  6.1550  37.927  4.4736  70.219  4.3827 60.687  3.6858 9.531433       5.726536  
1 1 1 -4  21  2  o 45.136  1.3817 20.290  1.2365  18.587  1.6234  22.642  1.9082  42.924  1.8910 47.347  2.0151 -4.423103      2.763395  
1 1 1 -4  21  3  o 30.795  1.0308 9.5328  0.6326  9.6092  0.9368  9.4688  0.8576  30.901  1.5159 30.689  1.3972 0.2121143      2.061548  
1 1 1 -4  21  4  o 25.950  0.8971 6.7689  0.4636  6.7384  0.6873  6.7943  0.6280  25.890  1.3274 26.009  1.2072 -0.1190357     1.794253  
1 1 1 -4  21  5  o 32.236  1.0389 10.415  0.6681  9.6517  0.9074  11.318  0.9873  30.954  1.4657 33.518  1.4729 -2.564133      2.077891  
1 1 1 -4  21  6  o 12.464  0.8143 1.5631  0.1992  1.9850  0.2905  1.1887  0.2737  14.059  1.0333 10.869  1.2590 3.190455       1.628695  
1 1 1 -4  21  7  o 54.331  1.6778 30.150  1.8177  28.468  2.4575  32.181  2.7010  52.690  2.3321 55.972  2.4128 -3.282440      3.355623  
1 1 1 -4  21  8  o 23.255  0.8566 5.4490  0.3982  5.2388  0.5624  5.6603  0.5639  22.802  1.2332 23.708  1.1893 -0.9056263     1.713186  
1 1 1 -4  21  9  o 3.9231  1.5681 0.0793  0.1857  0.0793  0.1857  ?       ?       3.9231  1.5681 ?       ?      ?              ?         
1 1 1 -4  21  10 o 8.0351  1.4515 0.8029  0.2104  0.9075  0.2294  0.2503  0.5272  9.4800  1.2101 6.5903  2.6388 2.889686       2.903071  
1 1 1 -4  21  11 o 27.655  1.2988 0.0000  0.0000  ?       ?       7.7514  0.7184  ?       ?      27.655  1.2988 ?              ?         
1 1 1 -4  21  12 o 37.377  1.6975 14.593  1.2634  15.990  1.8984  13.481  1.6926  38.942  2.4374 35.812  2.3632 3.130039       3.394988  
1 1 1 -4  21  13 o 20.444  1.2070 0.0000  0.0000  ?       ?       4.2442  0.4935  ?       ?      20.444  1.2070 ?              ?         
1 1 1 -4  21  14 o 29.565  1.4141 0.0000  0.0000  ?       ?       8.9824  0.8361  ?       ?      29.565  1.4141 ?              ?         
1 1 1 -4  21  15 o 21.285  0.8750 4.6111  0.3700  4.9092  0.5630  4.3845  0.4909  21.865  1.2873 20.705  1.1853 1.160429       1.749938  
1 1 1 -4  21  16 o 19.624  1.1676 0.0000  0.0000  ?       ?       3.9564  0.4582  ?       ?      19.624  1.1676 ?              ?         
1 1 1 -4  21  17 o 17.110  2.0310 4.1863  0.5717  2.1969  1.0004  5.1513  0.6967  12.271  3.7391 21.949  1.5871 -9.678588      4.061971  
1 1 1 -4  21  19 o 13.247  0.9013 1.8505  0.2388  1.8731  0.3372  1.8278  0.3381  13.333  1.2646 13.161  1.2845 0.1728506      1.802546  
1 1 1 -4  21  21 o 9.9492  1.1230 1.1202  0.2181  1.1932  0.3067  1.0453  0.3103  10.398  1.4747 9.5009  1.6941 0.8967323      2.245995  
1 1 1 -4  21  22 o 14.783  1.3181 2.3888  0.3897  2.3888  0.3897  ?       ?       14.783  1.3181 ?       ?      ?              ?         
1 1 1 -4  22  1  o 14.582  1.0284 0.0000  0.0000  ?       ?       2.1333  0.2999  ?       ?      14.582  1.0284 ?              ?         
1 1 1 -4  22  2  o 37.892  1.2071 14.461  0.9133  13.445  1.2555  15.602  1.3310  36.481  1.7208 39.304  1.6932 -2.822834      2.414141  
1 1 1 -4  22  3  o 23.925  0.8673 5.6988  0.4091  6.0927  0.6434  5.4317  0.5300  24.603  1.3076 23.248  1.1398 1.354664       1.734685  
1 1 1 -4  22  4  o 7.3926  1.1127 0.5620  0.1546  0.5331  0.1931  0.6136  0.2580  7.1507  1.4004 7.6344  1.7296 -0.4837370     2.225478  
1 1 1 -4  22  5  o 36.997  1.1886 13.777  0.8765  12.574  1.1837  15.237  1.3039  35.222  1.6804 38.772  1.6815 -3.550407      2.377262  
1 1 1 -4  22  6  o 19.713  0.7996 3.9097  0.3146  3.5900  0.4389  4.2477  0.4513  18.881  1.1623 20.545  1.0983 -1.664623      1.599161  
1 1 1 -4  22  7  o 16.405  2.0427 3.8988  0.4286  1.6023  1.0851  4.3233  0.4666  12.102  3.9269 20.708  1.1265 -8.606126      4.085307  
1 1 1 -4  22  8  o 14.121  1.1455 0.0000  0.0000  ?       ?       2.0115  0.3235  ?       ?      14.121  1.1455 ?              ?         
1 1 1 -4  22  9  o 39.696  1.7773 16.552  1.4103  16.571  1.9645  16.531  2.0258  39.752  2.4710 39.640  2.5553 0.1122322      3.554622  
1 1 1 -4  22  10 o 51.048  3.3157 0.0000  0.0000  ?       ?       28.480  3.3853  ?       ?      51.048  3.3157 ?              ?         
1 1 1 -4  22  11 o 29.281  1.3948 0.0000  0.0000  ?       ?       8.7382  0.8168  ?       ?      29.281  1.3948 ?              ?         
1 1 1 -4  22  12 o 20.718  1.2773 4.3794  0.5292  4.3794  0.5292  ?       ?       20.718  1.2773 ?       ?      ?              ?         
1 1 1 -4  22  13 o 23.481  1.2598 0.0000  0.0000  ?       ?       5.6498  0.5917  ?       ?      23.481  1.2598 ?              ?         
1 1 1 -4  22  14 o 26.869  1.6329 7.7838  0.8129  8.0348  1.4522  7.6693  0.9811  26.769  2.7125 26.968  1.8189 -0.1989346     3.265887  
1 1 1 -4  22  15 o 6.2802  2.9762 -0.6298 1.0053  -0.6298 1.0053  ?       ?       6.2802  2.9762 ?       ?      ?              ?         
1 1 1 -4  22  16 o 13.811  0.8291 1.9681  0.2275  1.8461  0.3017  2.1288  0.3464  13.338  1.1312 14.284  1.2125 -0.9463530     1.658204  
1 1 1 -4  22  17 o 23.505  0.9572 5.8455  0.4486  5.6641  0.6536  6.0071  0.6169  23.102  1.4145 23.908  1.2901 -0.8054752     1.914451  
1 1 1 -4  22  18 o 9.2232  1.1711 1.0116  0.2012  1.4094  0.2745  0.5504  0.2956  11.597  1.1836 6.8494  2.0211 4.747618       2.342134  
1 1 1 -4  22  19 f 12.610  1.2927 1.6916  0.3260  1.6916  0.3260  ?       ?       12.610  1.2927 ?       ?      ?              ?         
1 1 1 -4  22  20 o 16.327  1.2970 2.8772  0.4235  2.8772  0.4235  ?       ?       16.327  1.2970 ?       ?      ?              ?         
1 1 1 -4  22  21 o 14.149  1.5016 2.6614  0.3652  3.1884  0.4625  1.7886  0.5952  17.043  1.3570 11.256  2.6791 5.786473       3.003145  
1 1 1 -4  23  1  o 25.067  0.8827 6.2624  0.4398  5.4050  0.5911  7.3253  0.6581  23.161  1.2760 26.972  1.2200 -3.810814      1.765387  
1 1 1 -4  23  2  o 27.440  1.2500 0.0000  0.0000  ?       ?       7.5859  0.6860  ?       ?      27.440  1.2500 ?              ?         
1 1 1 -4  23  3  o 15.121  0.7616 2.2926  0.2298  2.5111  0.3348  2.0979  0.3161  15.801  1.0594 14.440  1.0945 1.361404       1.523229  
1 1 1 -4  23  4  o 22.911  1.1441 0.0000  0.0000  ?       ?       5.2911  0.5243  ?       ?      22.911  1.1441 ?              ?         
1 1 1 -4  23  5  o 39.959  1.7636 16.543  1.4055  17.652  2.0855  15.619  1.9024  41.156  2.5337 38.762  2.4540 2.393837       3.527285  
1 1 1 -4  23  6  o 12.485  1.0466 1.2207  0.2074  1.0303  0.2257  2.2566  0.5263  10.107  1.1164 14.862  1.7708 -4.755347      2.093276  
1 1 1 -4  23  7  o 22.533  1.5926 4.3076  0.4302  6.6616  1.4877  4.0928  0.4494  24.936  2.9831 20.130  1.1163 4.805326       3.185135  
1 1 1 -4  23  8  o 37.490  1.2059 14.387  0.9015  14.559  1.3299  14.241  1.2261  37.664  1.7655 37.315  1.6429 0.3497086      2.411705  
1 1 1 -4  23  9  f 24.902  1.2172 0.0000  0.0000  ?       ?       6.2911  0.6062  ?       ?      24.902  1.2172 ?              ?         
1 1 1 -4  23  10 o 17.315  1.1181 0.0000  0.0000  ?       ?       3.0426  0.3872  ?       ?      17.315  1.1181 ?              ?         
1 1 1 -4  23  11 o 14.314  2.0439 1.6695  0.3599  3.4054  1.2247  1.5055  0.3765  16.571  3.7778 12.056  1.5615 4.514824       4.087843  
1 1 1 -4  23  12 o 21.339  1.5448 4.1921  0.5151  6.1840  1.2779  3.8056  0.5629  23.502  2.7189 19.177  1.4677 4.325016       3.089691  
1 1 1 -4  23  13 o 20.911  1.1552 0.0000  0.0000  ?       ?       4.4872  0.4831  ?       ?      20.911  1.1552 ?              ?         
1 1 1 -4  23  14 o 17.826  1.1480 0.0000  0.0000  ?       ?       3.2876  0.4093  ?       ?      17.826  1.1480 ?              ?         
1 1 1 -4  23  15 o 21.130  0.8603 4.6321  0.3628  4.7880  0.5338  4.4983  0.4945  21.441  1.2449 20.819  1.1876 0.6214714      1.720511  
1 1 1 -4  23  16 o 24.758  1.2766 0.0000  0.0000  ?       ?       6.4619  0.6321  ?       ?      24.758  1.2766 ?              ?         
1 1 1 -4  23  17 o 9.9865  1.1887 1.0942  0.2257  2.1582  0.3513  0.3458  0.2946  14.306  1.2278 5.6669  2.0358 8.639162       2.377435  
1 1 1 -4  23  18 o 17.387  0.9225 2.8777  0.3030  4.5388  0.5452  2.1358  0.3644  20.611  1.3227 14.163  1.2864 6.447850       1.845097  
1 1 1 -4  23  19 o 18.634  1.1770 3.6487  0.4041  3.3102  0.4776  4.5011  0.7580  17.524  1.3627 19.745  1.9194 -2.220396      2.353994  
1 1 1 -4  23  20 o 6.9312  1.5974 0.7401  0.3086  -1.8346 1.1916  0.9252  0.3195  5.1294  2.5811 8.7330  1.8829 -3.603656      3.194867  
1 1 1 -4  24  1  o 20.887  0.9950 4.3376  0.4046  4.0856  0.5102  4.7649  0.6643  20.109  1.2686 21.666  1.5331 -1.556526      1.989912  
1 1 1 -4  24  2  o 15.649  0.9363 2.5422  0.2828  2.7826  0.3665  2.1888  0.4445  16.615  1.1030 14.684  1.5134 1.930454       1.872693  
1 1 1 -4  24  3  o 15.547  0.7128 2.3780  0.2189  2.0743  0.2840  2.8224  0.3437  14.355  0.9893 16.740  1.0264 -2.385355      1.425583  
1 1 1 -4  24  4  o 24.333  0.8927 6.0079  0.4335  5.6915  0.6227  6.3052  0.6037  23.698  1.3139 24.968  1.2089 -1.270435      1.785438  
1 1 1 -4  24  5  o 43.566  1.8965 0.0000  0.0000  ?       ?       19.521  1.6524  ?       ?      43.566  1.8965 ?              ?         
1 1 1 -4  24  6  o 26.338  0.9383 6.9555  0.4852  7.5234  0.7751  6.5898  0.6221  27.178  1.4259 25.498  1.2199 1.679840       1.876567  
1 1 1 -4  24  7  o 6.4730  1.5163 0.4452  0.1931  0.4452  0.1931  ?       ?       6.4730  1.5163 ?       ?      ?              ?         
1 1 1 -4  24  8  o 23.065  1.5790 4.9471  0.5837  6.8972  1.3885  4.5285  0.6433  25.142  2.7612 20.988  1.5326 4.154585       3.158062  
1 1 1 -4  24  9  o 11.437  2.4213 1.2089  0.4860  2.3881  1.1658  0.9609  0.5347  13.672  4.0072 9.2023  2.7190 4.469391       4.842640  
1 1 1 -4  24  10 o 22.636  1.3451 5.2739  0.6089  5.2739  0.6089  ?       ?       22.636  1.3451 ?       ?      ?              ?         
1 1 1 -4  24  11 o 10.937  0.9144 1.2752  0.1920  1.4623  0.2525  1.0184  0.2958  11.975  1.0541 9.8977  1.4945 2.077688       1.828833  
1 1 1 -4  24  12 o 16.285  1.1473 0.0000  0.0000  ?       ?       2.7400  0.3737  ?       ?      16.285  1.1473 ?              ?         
1 1 1 -4  24  13 o 29.182  1.4236 0.0000  0.0000  ?       ?       9.0239  0.8309  ?       ?      29.182  1.4236 ?              ?         
1 1 1 -4  24  15 o 11.923  0.9013 1.4824  0.2128  1.3864  0.2786  1.6167  0.3296  11.495  1.2119 12.351  1.3344 -0.8563232     1.802572  
1 1 1 -4  24  16 o 10.890  1.3512 1.6271  0.3193  2.8455  0.4300  0.1300  0.4766  16.344  1.3155 5.4364  2.3607 10.90742       2.702496  
1 1 1 -4  24  17 o 15.711  1.2082 0.0000  0.0000  ?       ?       2.6255  0.3797  ?       ?      15.711  1.2082 ?              ?         
1 1 1 -4  24  18 o 3.1811  1.4648 -0.1199 0.2162  -0.1199 0.2162  ?       ?       3.1811  1.4648 ?       ?      ?              ?         
1 1 1 -4  24  19 o 4.5395  1.9670 0.0000  0.0000  ?       ?       0.0915  0.3296  ?       ?      4.5395  1.9670 ?              ?         
1 1 1 -4  25  1  o 25.824  1.1943 0.0000  0.0000  ?       ?       6.7453  0.6168  ?       ?      25.824  1.1943 ?              ?         
1 1 1 -4  25  2  o 15.564  0.7484 2.4022  0.2309  2.7912  0.3560  2.1197  0.3034  16.631  1.0702 14.496  1.0464 2.134870       1.496788  
1 1 1 -4  25  3  o 7.7181  1.1994 0.6034  0.1851  0.6034  0.1851  ?       ?       7.7181  1.1994 ?       ?      ?              ?         
1 1 1 -4  25  4  o 40.364  1.9919 16.529  1.5567  13.538  1.9290  22.114  2.6358  35.540  2.7139 45.189  2.9164 -9.649155      3.983795  
1 1 1 -4  25  5  o 11.004  1.7271 1.8944  0.3859  -0.4138 0.9778  2.3203  0.4200  6.9316  3.1609 15.076  1.3930 -8.144041      3.454280  
1 1 1 -4  25  6  o 15.278  1.0901 0.0000  0.0000  ?       ?       2.3696  0.3331  ?       ?      15.278  1.0901 ?              ?         
1 1 1 -4  25  7  o 31.644  1.4445 0.0000  0.0000  ?       ?       10.326  0.9142  ?       ?      31.644  1.4445 ?              ?         
1 1 1 -4  25  8  o 13.956  1.1744 0.0000  0.0000  ?       ?       1.9912  0.3278  ?       ?      13.956  1.1744 ?              ?         
1 1 1 -4  25  9  o 23.200  1.0590 5.5524  0.4746  5.4341  0.5961  5.7572  0.7844  22.975  1.2974 23.425  1.6742 -0.4507504     2.118009  
1 1 1 -4  25  10 o 2.7993  1.3285 -0.2271 0.2009  -0.2271 0.2009  ?       ?       2.7993  1.3285 ?       ?      ?              ?         
1 1 1 -4  25  11 o 12.869  1.0286 1.6300  0.2343  2.9249  0.3888  0.8920  0.2935  16.778  1.1587 8.9592  1.6998 7.818941       2.057142  
1 1 1 -4  25  12 f 15.025  1.2065 0.0000  0.0000  ?       ?       2.3472  0.3626  ?       ?      15.025  1.2065 ?              ?         
1 1 1 -4  25  13 o 16.361  1.0877 2.9452  0.3463  3.2554  0.4591  2.5357  0.5275  17.547  1.3083 15.175  1.7380 2.371900       2.175424  
1 1 1 -4  25  14 o 19.123  1.1335 4.0167  0.4284  4.6721  0.6061  3.3627  0.6055  20.834  1.4547 17.412  1.7387 3.421869       2.267031  
1 1 1 -4  25  15 o 19.708  1.1719 0.0000  0.0000  ?       ?       4.0901  0.4619  ?       ?      19.708  1.1719 ?              ?         
1 1 1 -4  25  16 f 20.883  0.8989 4.5097  0.3652  5.4924  0.6082  3.9554  0.4568  22.498  1.3517 19.268  1.1853 3.230505       1.797790  
1 1 1 -4  25  17 o 3.9184  1.2753 -0.1657 0.2150  -0.2995 0.2625  0.1070  0.3747  3.0626  1.4718 4.7742  2.0832 -1.711613      2.550661  
1 1 1 -4  26  1  o 3.6272  1.0928 -0.0674 0.1610  0.1373  0.1836  -0.7471 0.3346  4.2314  1.5942 3.0230  1.4952 1.208416       2.185649  
1 1 1 -4  26  2  o 18.543  1.0166 0.0000  0.0000  ?       ?       3.4783  0.3770  ?       ?      18.543  1.0166 ?              ?         
1 1 1 -4  26  3  o 15.165  0.7375 2.2993  0.2219  2.5947  0.3410  2.0823  0.2923  15.993  1.0661 14.336  1.0195 1.657179       1.475099  
1 1 1 -4  26  4  o 21.951  0.8478 4.8521  0.3635  5.2208  0.5890  4.6252  0.4620  22.575  1.3045 21.327  1.0832 1.247326       1.695633  
1 1 1 -4  26  5  o 11.161  1.2574 0.0000  0.0000  ?       ?       1.2770  0.2807  ?       ?      11.161  1.2574 ?              ?         
1 1 1 -4  26  6  o 29.647  1.5889 9.9794  0.7931  8.4954  1.5514  10.504  0.9228  27.421  2.8289 31.873  1.4475 -4.451908      3.177735  
1 1 1 -4  26  7  o 13.957  1.1277 0.0000  0.0000  ?       ?       1.9948  0.3148  ?       ?      13.957  1.1277 ?              ?         
1 1 1 -4  26  8  o 14.833  1.1365 0.0000  0.0000  ?       ?       2.2716  0.3372  ?       ?      14.833  1.1365 ?              ?         
1 1 1 -4  26  9  o 10.312  0.9805 1.1683  0.1897  1.3987  0.2571  0.8932  0.2809  11.621  1.1061 9.0027  1.6193 2.618760       1.961045  
1 1 1 -4  26  10 f 9.2103  0.9824 1.0672  0.2816  2.4099  0.3498  -1.4062 0.4748  15.257  1.1465 3.1638  1.5957 12.09284       1.964841  
1 1 1 -4  26  11 o 4.7299  1.4189 0.1206  0.1912  0.1377  0.2102  0.0387  0.4601  4.2665  1.6802 5.1934  2.2869 -0.9269314     2.837761  
1 1 1 -4  26  12 o 17.678  0.8459 3.0759  0.2892  4.1915  0.4909  2.4830  0.3578  19.956  1.2299 15.401  1.1618 4.555024       1.691864  
1 1 1 -4  26  13 o 18.568  1.1543 0.0000  0.0000  ?       ?       3.6225  0.4287  ?       ?      18.568  1.1543 ?              ?         
1 1 1 -4  26  14 o 9.6510  1.0655 0.9767  0.1957  0.7621  0.2455  1.3503  0.3240  8.1991  1.5534 11.103  1.4589 -2.903852      2.131044  
1 1 1 -4  26  15 o 8.9385  1.9229 1.2388  0.3876  0.5780  0.9730  1.3635  0.4225  7.2493  3.2468 10.628  2.0614 -3.378456      3.845898  
1 1 1 -4  26  16 o 13.750  0.9688 1.9610  0.2539  3.0185  0.4085  1.2956  0.3240  16.736  1.2203 10.765  1.5051 5.971743       1.937661  
1 1 1 -4  27  1  o 11.965  1.0633 0.0000  0.0000  ?       ?       1.4566  0.2545  ?       ?      11.965  1.0633 ?              ?         
1 1 1 -4  27  2  o 5.3907  1.7981 0.0000  0.0000  ?       ?       0.2940  0.2275  ?       ?      5.3907  1.7981 ?              ?         
1 1 1 -4  27  3  o 22.510  0.8570 5.1579  0.3812  5.3786  0.5915  5.0012  0.4984  22.884  1.2925 22.137  1.1258 0.7466640      1.714020  
1 1 1 -4  27  4  o 11.310  1.2343 0.0000  0.0000  ?       ?       1.3140  0.2792  ?       ?      11.310  1.2343 ?              ?         
1 1 1 -4  27  5  o 15.913  0.7933 2.5206  0.2480  3.0991  0.3988  2.1558  0.3167  17.342  1.1499 14.484  1.0932 2.857450       1.586573  
1 1 1 -4  27  6  o 4.9926  1.7026 0.2552  0.2040  0.2552  0.2040  ?       ?       4.9926  1.7026 ?       ?      ?              ?         
1 1 1 -4  27  7  o 7.3599  1.2761 0.6806  0.1770  0.7690  0.2019  0.3875  0.3677  8.5972  1.1744 6.1226  2.2658 2.474590       2.552112  
1 1 1 -4  27  8  o 9.6607  2.2884 0.0000  0.0000  ?       ?       1.1021  0.4359  ?       ?      9.6607  2.2884 ?              ?         
1 1 1 -4  27  9  o 18.595  0.8672 3.5010  0.3145  4.2321  0.5194  3.0777  0.3953  20.020  1.2973 17.169  1.1510 2.850409       1.734335  
1 1 1 -4  27  10 o 3.9998  1.7778 0.0000  0.0000  ?       ?       -0.0439 0.2868  ?       ?      3.9998  1.7778 ?              ?         
1 1 1 -4  27  11 o 13.898  1.2149 2.0393  0.3377  2.0393  0.3377  ?       ?       13.898  1.2149 ?       ?      ?              ?         
1 1 1 -4  27  12 o 8.1720  2.2083 0.0311  0.3225  2.8802  1.1497  -0.2122 0.3359  12.523  4.0399 3.8207  1.7847 8.702644       4.416539  
1 1 1 -4  27  13 o 9.6853  1.5182 0.0000  0.0000  ?       ?       1.0285  0.2941  ?       ?      9.6853  1.5182 ?              ?         
1 1 1 -4  28  1  o 10.685  0.7680 1.1780  0.1613  1.2218  0.2119  1.1177  0.2487  10.949  0.9675 10.422  1.1931 0.5272770      1.536058  
1 1 1 -4  28  2  o 17.177  0.7794 3.0463  0.2669  2.9050  0.3869  3.1745  0.3687  16.772  1.1534 17.581  1.0485 -0.8090382     1.558740  
1 1 1 -4  28  3  o 8.5805  1.0996 0.7400  0.1696  0.6617  0.1999  0.9407  0.3202  7.9724  1.2538 9.1886  1.8068 -1.216230      2.199258  
1 1 1 -4  28  4  o 11.672  1.0350 1.4055  0.2416  1.4055  0.2416  ?       ?       11.672  1.0350 ?       ?      ?              ?         
1 1 1 -4  28  5  o 7.4127  0.9270 0.5833  0.1820  1.4047  0.2526  -0.3024 0.2623  11.671  1.0824 3.1547  1.5052 8.516037       1.853988  
1 1 1 -4  28  6  o 18.057  1.2476 3.4160  0.4506  3.4160  0.4506  ?       ?       18.057  1.2476 ?       ?      ?              ?         
1 1 1 -4  28  7  o 17.736  1.1368 0.0000  0.0000  ?       ?       3.2821  0.4032  ?       ?      17.736  1.1368 ?              ?         
1 1 1 -4  28  8  o 9.4708  2.1907 0.7981  0.3479  2.2759  0.9875  0.5886  0.3718  11.948  3.7300 6.9936  2.2987 4.954330       4.381433  
1 1 1 -4  28  9  o 11.423  1.9641 1.9872  0.4136  1.2384  0.9746  2.1517  0.4567  8.8672  3.5724 13.978  1.6337 -5.111113      3.928230  
1 1 1 -4  28  10 o 5.5087  1.1393 0.3120  0.1746  0.6289  0.2278  -0.1397 0.2719  7.4448  1.5777 3.5727  1.6441 3.872057       2.278696  
1 1 1 -4  28  11 o 9.2800  1.1576 1.0002  0.2021  1.6072  0.2958  0.4691  0.2767  12.298  1.2028 6.2624  1.9782 6.035181       2.315143  
1 1 1 -4  28  12 o 9.6469  1.2047 1.0030  0.2324  1.0030  0.2324  ?       ?       9.6469  1.2047 ?       ?      ?              ?         
1 1 1 -4  29  1  o 6.8650  1.8259 0.0000  0.0000  ?       ?       0.5333  0.2551  ?       ?      6.8650  1.8259 ?              ?         
1 1 1 -4  29  2  o 15.196  0.7630 2.3816  0.2319  2.3403  0.3258  2.4241  0.3301  15.061  1.0815 15.330  1.0767 -0.2692308     1.526019  
1 1 1 -4  29  3  o 9.8859  0.9936 1.0072  0.1964  1.0072  0.1964  ?       ?       9.8859  0.9936 ?       ?      ?              ?         
1 1 1 -4  29  4  o 10.339  1.6901 1.8353  0.4560  -1.1448 1.1763  2.3623  0.4946  5.9900  2.9309 14.688  1.6839 -8.697628      3.380154  
1 1 1 -4  29  5  o 5.5825  1.7718 0.0689  0.3762  -1.6612 1.1222  0.2880  0.3994  5.4379  2.6998 5.7271  2.2953 -0.2892523     3.543623  
1 1 1 -4  29  6  o 17.633  0.8556 2.8943  0.2806  4.4534  0.5305  2.2886  0.3307  20.476  1.2955 14.790  1.1179 5.686629       1.711180  
1 1 1 -4  29  7  o 8.8174  1.3417 0.8311  0.2366  0.8311  0.2366  ?       ?       8.8174  1.3417 ?       ?      ?              ?         
1 1 1 -4  29  8  o 12.428  1.2051 1.6431  0.2995  1.6431  0.2995  ?       ?       12.428  1.2051 ?       ?      ?              ?         
1 1 1 -4  29  9  o 3.0639  1.4358 -0.1789 0.2216  -0.1789 0.2216  ?       ?       3.0639  1.4358 ?       ?      ?              ?         
1 1 1 -4  29  10 o 4.1415  1.2176 0.0122  0.1684  -0.1458 0.2085  0.3092  0.2858  3.0085  1.4055 5.2745  1.9886 -2.266024      2.435147  
1 1 1 -4  30  2  o 15.154  0.7639 2.3549  0.2293  2.6476  0.3559  2.1473  0.2998  15.926  1.1173 14.382  1.0422 1.543967       1.527891  
1 1 1 -4  30  3  o 18.572  0.8308 3.4865  0.2979  4.1712  0.5063  3.1242  0.3683  19.830  1.2767 17.314  1.0636 2.516005       1.661674  
1 1 1 -4  30  4  o 3.0345  1.4658 0.0000  0.0000  ?       ?       -0.3634 0.2689  ?       ?      3.0345  1.4658 ?              ?         
1 1 1 -4  30  6  o 5.8986  1.5976 0.4040  0.1931  0.4040  0.1931  ?       ?       5.8986  1.5976 ?       ?      ?              ?         
1 1 1 -4  30  8  o 5.6309  1.2371 0.3881  0.1975  0.6286  0.2344  -0.2017 0.3671  7.3128  1.6427 3.9490  1.8502 3.363806       2.474238  
1 1 1 -4  30  9  o 7.2587  1.4887 0.5540  0.2053  0.4054  0.2353  1.0278  0.4203  5.7873  1.8237 8.7302  2.3536 -2.942852      2.977500  
1 1 1 -4  31  1  o 9.6528  1.0112 1.0309  0.1761  1.5959  0.2607  0.5566  0.2389  12.367  1.0540 6.9389  1.7261 5.427807       2.022429  
1 1 1 -4  31  2  o 8.7964  1.4299 0.0000  0.0000  ?       ?       0.8433  0.2516  ?       ?      8.7964  1.4299 ?              ?         
1 1 1 -4  31  4  o 18.809  1.0322 3.8344  0.3864  4.3994  0.5693  3.3522  0.5260  20.134  1.4139 17.485  1.5042 2.649231       2.064428  
1 1 1 -4  31  5  o 16.320  1.0214 2.9569  0.3294  3.5434  0.4771  2.4228  0.4553  17.995  1.3255 14.645  1.5543 3.349809       2.042751  
1 1 1 -4  31  6  o 6.2287  1.7420 0.4655  0.2254  0.4655  0.2254  ?       ?       6.2287  1.7420 ?       ?      ?              ?         
1 1 1 -4  32  1  o 7.8833  1.1431 0.6156  0.1704  0.4038  0.2036  1.1109  0.3114  5.8433  1.6627 9.9232  1.5691 -4.079861      2.286232  
1 1 1 -4  32  2  f 16.781  0.9765 2.7969  0.3024  2.3647  0.3547  3.9460  0.5784  14.832  1.1959 18.730  1.5440 -3.897637      1.952956  
1 1 1 -4  32  3  o 14.633  1.0133 2.3855  0.2906  2.9311  0.4157  1.8645  0.4063  16.438  1.2646 12.829  1.5836 3.609208       2.026521  
1 1 1 -3  -31 3  o 8.2163  0.9923 0.7584  0.1556  0.7251  0.2422  0.7819  0.2031  7.9050  1.5878 8.5276  1.1906 -0.6226544     1.984643  
1 1 1 -3  -31 4  o 3.0597  0.9715 -0.1209 0.1401  -0.5067 0.2431  0.0711  0.1715  2.5442  1.2622 3.5751  1.4772 -1.030947      1.943023  
1 1 1 -3  -31 5  o 10.948  0.8316 1.2735  0.1798  1.3643  0.2805  1.2102  0.2343  11.229  1.2491 10.668  1.0981 0.5608692      1.663182  
1 1 1 -3  -31 6  o 5.5995  1.1028 0.2685  0.1429  0.6996  0.2462  0.0497  0.1754  7.7139  1.6447 3.4851  1.4697 4.228840       2.205690  
1 1 1 -3  -31 7  f 7.8640  1.0010 0.6785  0.1507  0.7598  0.2436  0.6282  0.1917  8.1166  1.5564 7.6113  1.2593 0.5053434      2.002062  
1 1 1 -3  -31 8  o 8.8952  0.9376 0.8463  0.1651  0.9940  0.2569  0.7425  0.2154  9.5306  1.3477 8.2599  1.3040 1.270657       1.875238  
1 1 1 -3  -31 9  o 9.9173  0.8678 1.0695  0.1696  0.9778  0.2548  1.1424  0.2272  9.4596  1.3467 10.375  1.0949 -0.9154902     1.735611  
1 1 1 -3  -31 10 o 4.2022  1.0505 0.0972  0.1474  -0.3272 0.2367  0.3660  0.1884  2.8089  1.3600 5.5956  1.6015 -2.786695      2.101052  
1 1 1 -3  -31 11 o 11.869  0.8416 1.4838  0.1965  1.6813  0.3137  1.3562  0.2520  12.457  1.2590 11.281  1.1171 1.176282       1.683184  
1 1 1 -3  -31 12 o 7.7307  0.9944 0.4523  0.1672  1.5773  0.3124  0.0008  0.1979  12.027  1.2987 3.4343  1.5061 8.592715       1.988706  
1 1 1 -3  -31 13 o 7.0857  1.1978 0.5384  0.1717  0.9496  0.2849  0.3037  0.2153  9.0333  1.6370 5.1380  1.7491 3.895280       2.395660  
1 1 1 -3  -31 14 o 4.5070  1.2651 0.1135  0.1779  0.3563  0.2796  -0.0515 0.2306  5.5262  1.9836 3.4878  1.5706 2.038393       2.530111  
1 1 1 -3  -31 15 o 5.7253  1.2744 0.2712  0.1889  0.7572  0.3071  -0.0250 0.2397  7.8083  1.9661 3.6422  1.6219 4.166076       2.548729  
1 1 1 -3  -31 16 o 13.818  0.9800 1.9735  0.2604  2.6398  0.4509  1.6402  0.3189  15.378  1.4661 12.258  1.3009 3.119641       1.960055  
1 1 1 -3  -30 1  o 3.8483  1.1154 0.0932  0.1330  0.0718  0.2252  0.1047  0.1647  3.9566  1.6668 3.7401  1.4827 0.2165363      2.230838  
1 1 1 -3  -30 2  o 14.226  3.3233 0.0000  0.0000  ?       ?       3.0004  0.9294  ?       ?      14.226  3.3233 ?              ?         
1 1 1 -3  -30 3  o 13.415  1.0120 0.0000  0.0000  ?       ?       1.8857  0.2715  ?       ?      13.415  1.0120 ?              ?         
1 1 1 -3  -30 4  o 8.6635  1.1012 0.0000  0.0000  ?       ?       0.7936  0.1908  ?       ?      8.6635  1.1012 ?              ?         
1 1 1 -3  -30 5  o 6.5497  1.3249 0.0000  0.0000  ?       ?       0.4750  0.1675  ?       ?      6.5497  1.3249 ?              ?         
1 1 1 -3  -30 6  o 6.9697  0.9908 0.5637  0.1349  0.3119  0.1967  0.7876  0.1855  5.2653  1.6684 8.6742  1.0690 -3.408935      1.981504  
1 1 1 -3  -30 7  o 9.2698  0.7768 0.8636  0.1390  1.2569  0.2198  0.6012  0.1795  10.995  0.9993 7.5445  1.1895 3.450753       1.553599  
1 1 1 -3  -30 8  o 10.334  1.0259 0.0000  0.0000  ?       ?       1.1120  0.2120  ?       ?      10.334  1.0259 ?              ?         
1 1 1 -3  -30 11 o 7.3366  1.4037 0.5956  0.1986  0.5956  0.1986  ?       ?       7.3366  1.4037 ?       ?      ?              ?         
1 1 1 -3  -30 12 o 4.7867  1.6421 0.0000  0.0000  ?       ?       0.2450  0.1898  ?       ?      4.7867  1.6421 ?              ?         
1 1 1 -3  -30 13 o 3.6332  1.0957 0.0297  0.1422  0.0865  0.1983  -0.0304 0.2040  3.8706  1.5924 3.3957  1.5055 0.4748650      2.191443  
1 1 1 -3  -30 14 f 6.1965  1.1775 0.4519  0.1519  0.5538  0.2129  0.3461  0.2168  6.9316  1.5719 5.4614  1.7537 1.470191       2.355069  
1 1 1 -3  -30 17 o 5.0112  1.2790 0.2721  0.1647  0.2969  0.2240  0.2429  0.2432  5.1454  1.7821 4.8770  1.8351 0.2683606      2.558045  
1 1 1 -3  -30 18 o 5.0853  1.3085 0.2893  0.1737  0.3321  0.2290  0.2314  0.2665  5.3277  1.8039 4.8429  1.8959 0.4847817      2.617019  
1 1 1 -3  -30 19 o 3.8852  1.2735 -0.4026 0.2319  0.2136  0.3935  -0.7305 0.2870  5.1953  2.1966 2.5751  1.2891 2.620187       2.546950  
1 1 1 -3  -29 1  o 6.5658  1.2837 0.0000  0.0000  ?       ?       0.4714  0.1626  ?       ?      6.5658  1.2837 ?              ?         
1 1 1 -3  -29 3  o 8.6890  1.0119 0.0000  0.0000  ?       ?       0.7837  0.1759  ?       ?      8.6890  1.0119 ?              ?         
1 1 1 -3  -29 4  o 8.8385  0.8775 0.8580  0.1388  0.4645  0.1909  1.2996  0.2022  6.4402  1.5069 11.237  0.8997 -4.796516      1.755071  
1 1 1 -3  -29 5  o 3.7571  1.5416 0.0736  0.1854  0.0736  0.1854  ?       ?       3.7571  1.5416 ?       ?      ?              ?         
1 1 1 -3  -29 6  o 7.7683  0.8911 0.6699  0.1294  0.4809  0.1911  0.8297  0.1758  6.5743  1.4882 8.9624  0.9806 -2.388158      1.782184  
1 1 1 -3  -29 7  o 12.874  0.9441 0.0000  0.0000  ?       ?       1.7073  0.2431  ?       ?      12.874  0.9441 ?              ?         
1 1 1 -3  -29 8  o 17.029  0.9943 2.9964  0.3386  2.9964  0.3386  ?       ?       17.029  0.9943 ?       ?      ?              ?         
1 1 1 -3  -29 10 o 9.0799  0.7693 0.8239  0.1368  1.0934  0.2183  0.6496  0.1756  10.263  1.0636 7.8969  1.1117 2.365907       1.538523  
1 1 1 -3  -29 11 o 4.7603  0.9148 0.1802  0.1249  -0.1820 0.1818  0.5043  0.1719  2.7126  1.2780 6.8080  1.3092 -4.095405      1.829510  
1 1 1 -3  -29 13 o 12.418  0.9955 1.5966  0.2472  1.5966  0.2472  ?       ?       12.418  0.9955 ?       ?      ?              ?         
1 1 1 -3  -29 16 o 15.506  0.7863 2.5609  0.2391  2.8878  0.3239  2.1694  0.3544  16.696  0.9700 14.316  1.2379 2.380234       1.572656  
1 1 1 -3  -29 17 o 10.046  0.8806 1.0572  0.1750  0.9829  0.2282  1.1633  0.2726  9.6519  1.1820 10.440  1.3057 -0.7883663     1.761269  
1 1 1 -3  -29 18 o 3.2092  1.5283 0.0000  0.0000  ?       ?       -0.2649 0.2680  ?       ?      3.2092  1.5283 ?              ?         
1 1 1 -3  -29 19 o 6.3039  0.9569 0.2782  0.1902  1.0507  0.2658  -0.5317 0.2722  9.8564  1.3486 2.7513  1.3578 7.105072       1.913750  
1 1 1 -3  -29 21 f 6.3168  1.0722 0.2574  0.1826  -0.1845 0.2286  1.0373  0.3037  3.0681  1.4418 9.5656  1.5872 -6.497497      2.144305  
1 1 1 -3  -29 22 o 2.9984  1.4770 0.0000  0.0000  ?       ?       -0.5219 0.3086  ?       ?      2.9984  1.4770 ?              ?         
1 1 1 -3  -28 1  o 10.151  0.8508 1.0775  0.1657  0.7191  0.2243  1.5087  0.2460  8.2274  1.3632 12.075  1.0186 -3.847302      1.701693  
1 1 1 -3  -28 2  o 11.249  0.6886 1.3084  0.1544  1.2420  0.2235  1.3690  0.2137  10.959  1.0196 11.539  0.9259 -0.5800524     1.377293  
1 1 1 -3  -28 3  o 6.9719  0.9337 0.5692  0.1219  0.3206  0.1877  0.7509  0.1604  5.3934  1.6147 8.5504  0.9381 -3.156984      1.867375  
1 1 1 -3  -28 4  o 6.8667  1.0508 0.0000  0.0000  ?       ?       0.4863  0.1443  ?       ?      6.8667  1.0508 ?              ?         
1 1 1 -3  -28 5  o 14.054  0.9766 0.0000  0.0000  ?       ?       2.0260  0.2745  ?       ?      14.054  0.9766 ?              ?         
1 1 1 -3  -28 6  o 24.166  1.1503 6.0462  0.5559  6.0462  0.5559  ?       ?       24.166  1.1503 ?       ?      ?              ?         
1 1 1 -3  -28 7  o 5.4219  0.9775 0.2916  0.1106  0.4987  0.1766  0.1581  0.1418  6.7928  1.3475 4.0510  1.4166 2.741778       1.955091  
1 1 1 -3  -28 8  o 10.464  0.9252 0.0000  0.0000  ?       ?       1.1206  0.1936  ?       ?      10.464  0.9252 ?              ?         
1 1 1 -3  -28 9  o 25.541  1.1961 6.7774  0.6110  6.7774  0.6110  ?       ?       25.541  1.1961 ?       ?      ?              ?         
1 1 1 -3  -28 10 o 4.0322  0.8576 0.0656  0.1110  -0.3067 0.1661  0.3666  0.1493  2.2509  1.1014 5.8134  1.3149 -3.562467      1.715237  
1 1 1 -3  -28 13 o 8.9031  0.8787 0.7731  0.1411  0.4377  0.1769  1.3594  0.2338  6.3171  1.4328 11.489  1.0176 -5.172058      1.757381  
1 1 1 -3  -28 14 o 11.073  0.7313 1.2756  0.1602  1.4808  0.2261  1.0687  0.2270  12.004  0.9417 10.142  1.1192 1.861996       1.462664  
1 1 1 -3  -28 16 o 10.192  1.2590 0.0000  0.0000  ?       ?       1.0940  0.2566  ?       ?      10.192  1.2590 ?              ?         
1 1 1 -3  -28 17 o 11.916  0.9955 1.4682  0.2372  1.4682  0.2372  ?       ?       11.916  0.9955 ?       ?      ?              ?         
1 1 1 -3  -28 19 o 6.2840  2.5713 0.0000  0.0000  ?       ?       0.3804  0.5143  ?       ?      6.2840  2.5713 ?              ?         
1 1 1 -3  -28 20 o 6.6199  1.5630 0.5506  0.2524  0.6640  0.2970  0.2556  0.4790  7.4615  1.9634 5.7782  2.4324 1.683354       3.125907  
1 1 1 -3  -28 21 o 5.8246  1.5452 -0.3056 0.2546  -0.6976 0.2862  1.1819  0.5576  2.6188  1.3089 9.0304  2.7995 -6.411542      3.090365  
1 1 1 -3  -28 22 o 3.0159  1.4761 -0.4959 0.2990  -0.4959 0.2990  ?       ?       3.0159  1.4761 ?       ?      ?              ?         
1 1 1 -3  -28 23 o 3.4599  1.6406 0.0000  0.0000  ?       ?       -0.2553 0.3058  ?       ?      3.4599  1.6406 ?              ?         
1 1 1 -3  -28 24 o 4.5398  1.1549 0.0974  0.1883  0.4478  0.2291  -0.6329 0.3307  6.0916  1.7735 2.9880  1.4799 3.103645       2.309853  
1 1 1 -3  -27 1  o 5.8189  1.7310 0.3766  0.2161  0.3766  0.2161  ?       ?       5.8189  1.7310 ?       ?      ?              ?         
1 1 1 -3  -27 2  o 7.4798  0.9263 0.4787  0.1236  0.9528  0.2468  0.3200  0.1428  9.5395  1.2935 5.4201  1.3263 4.119369       1.852674  
1 1 1 -3  -27 3  o 17.748  0.8595 3.2410  0.3037  2.9343  0.4069  3.6265  0.4562  16.812  1.2103 18.684  1.2207 -1.872206      1.718970  
1 1 1 -3  -27 4  o 23.580  1.0769 5.8655  0.5067  5.5749  0.6884  6.2090  0.7485  22.966  1.4988 24.194  1.5467 -1.228636      2.153807  
1 1 1 -3  -27 5  o 25.037  1.1393 6.6659  0.5705  6.5705  0.8012  6.7641  0.8124  24.855  1.6118 25.219  1.6107 -0.3645668     2.278679  
1 1 1 -3  -27 6  o 4.1395  1.6021 0.1280  0.1892  0.1280  0.1892  ?       ?       4.1395  1.6021 ?       ?      ?              ?         
1 1 1 -3  -27 9  o 12.874  0.8657 1.6848  0.2229  1.6848  0.2229  ?       ?       12.874  0.8657 ?       ?      ?              ?         
1 1 1 -3  -27 10 o 10.670  0.6393 1.1524  0.1360  1.2609  0.2023  1.0630  0.1836  11.124  0.9095 10.216  0.8987 0.9076576      1.278630  
1 1 1 -3  -27 11 o 11.346  0.9140 0.0000  0.0000  ?       ?       1.3132  0.2074  ?       ?      11.346  0.9140 ?              ?         
1 1 1 -3  -27 12 o 12.055  0.8953 1.4824  0.2158  1.4824  0.2158  ?       ?       12.055  0.8953 ?       ?      ?              ?         
1 1 1 -3  -27 13 o 5.8258  1.7522 0.3732  0.2207  0.3732  0.2207  ?       ?       5.8258  1.7522 ?       ?      ?              ?         
1 1 1 -3  -27 14 o 4.0999  1.1104 0.0008  0.1454  0.3240  0.2314  -0.2104 0.1870  5.4986  1.8135 2.7013  1.2818 2.797234       2.220765  
1 1 1 -3  -27 15 o 4.1550  1.1226 0.0723  0.1551  -0.2385 0.2424  0.2875  0.2017  3.1290  1.4746 5.1811  1.6931 -2.052145      2.245273  
1 1 1 -3  -27 16 o 4.7850  1.2619 0.1931  0.1577  0.2778  0.2622  0.1451  0.1973  5.3059  1.9192 4.2641  1.6392 1.041865       2.523894  
1 1 1 -3  -27 17 o 3.8490  1.1910 -0.0444 0.1809  -0.2048 0.2711  0.0844  0.2428  3.4572  1.6103 4.2408  1.7553 -0.7836285     2.382065  
1 1 1 -3  -27 18 o 14.705  1.2929 0.0000  0.0000  ?       ?       2.2776  0.3802  ?       ?      14.705  1.2929 ?              ?         
1 1 1 -3  -27 20 o 9.6792  1.4281 0.0000  0.0000  ?       ?       1.0035  0.2765  ?       ?      9.6792  1.4281 ?              ?         
1 1 1 -3  -27 21 o 14.642  1.2339 0.0000  0.0000  ?       ?       2.2665  0.3613  ?       ?      14.642  1.2339 ?              ?         
1 1 1 -3  -27 22 o 4.5906  1.2097 0.1631  0.1748  0.3539  0.2142  -0.2178 0.3026  5.5822  1.7361 3.5991  1.6851 1.983122       2.419408  
1 1 1 -3  -27 23 o 6.1113  1.6729 0.4379  0.2104  0.4379  0.2104  ?       ?       6.1113  1.6729 ?       ?      ?              ?         
1 1 1 -3  -27 24 o 3.2771  1.5838 0.0000  0.0000  ?       ?       -0.4069 0.3154  ?       ?      3.2771  1.5838 ?              ?         
1 1 1 -3  -27 25 f 8.3699  2.7427 0.0000  0.0000  ?       ?       1.0367  0.5293  ?       ?      8.3699  2.7427 ?              ?         
1 1 1 -3  -26 1  o 9.1417  0.7187 0.8533  0.1280  0.8440  0.2050  0.8593  0.1639  9.0809  1.1285 9.2026  0.8903 -0.1217070     1.437419  
1 1 1 -3  -26 2  o 18.800  0.7338 3.4487  0.2655  3.0889  0.3268  4.1472  0.4554  17.448  0.9365 20.151  1.1298 -2.703278      1.467521  
1 1 1 -3  -26 3  o 10.403  0.6351 1.0627  0.1301  1.3185  0.2067  0.8949  0.1674  11.407  0.9061 9.3999  0.8903 2.007158       1.270274  
1 1 1 -3  -26 4  o 15.978  0.9286 2.5885  0.2967  2.5885  0.2967  ?       ?       15.978  0.9286 ?       ?      ?              ?         
1 1 1 -3  -26 6  o 13.870  0.6491 1.9518  0.1796  1.9812  0.2464  1.9184  0.2623  13.989  0.8807 13.751  0.9538 0.2379513      1.298210  
1 1 1 -3  -26 7  o 2.3563  1.1386 -0.2530 0.1627  -0.2530 0.1627  ?       ?       2.3563  1.1386 ?       ?      ?              ?         
1 1 1 -3  -26 8  o 15.338  0.6516 2.3885  0.1991  2.6520  0.2829  2.1300  0.2801  16.188  0.8738 14.488  0.9668 1.699656       1.303183  
1 1 1 -3  -26 9  o 10.285  0.9460 0.0000  0.0000  ?       ?       1.0729  0.1946  ?       ?      10.285  0.9460 ?              ?         
1 1 1 -3  -26 10 o 17.022  0.9484 0.0000  0.0000  ?       ?       2.9394  0.3229  ?       ?      17.022  0.9484 ?              ?         
1 1 1 -3  -26 11 o 7.7680  1.0787 0.6148  0.1676  0.6148  0.1676  ?       ?       7.7680  1.0787 ?       ?      ?              ?         
1 1 1 -3  -26 12 o 14.095  0.8580 2.0104  0.2419  2.0104  0.2419  ?       ?       14.095  0.8580 ?       ?      ?              ?         
1 1 1 -3  -26 13 o 12.458  0.8706 1.5711  0.2169  1.5711  0.2169  ?       ?       12.458  0.8706 ?       ?      ?              ?         
1 1 1 -3  -26 14 o 6.3355  1.4133 0.0000  0.0000  ?       ?       0.4304  0.1745  ?       ?      6.3355  1.4133 ?              ?         
1 1 1 -3  -26 15 o 8.7326  1.0848 0.0000  0.0000  ?       ?       0.7798  0.1895  ?       ?      8.7326  1.0848 ?              ?         
1 1 1 -3  -26 16 o 9.1884  1.2543 0.0000  0.0000  ?       ?       0.8754  0.2305  ?       ?      9.1884  1.2543 ?              ?         
1 1 1 -3  -26 17 o 3.5528  1.5603 0.0000  0.0000  ?       ?       -0.0291 0.2130  ?       ?      3.5528  1.5603 ?              ?         
1 1 1 -3  -26 19 o 3.5478  1.6032 0.0000  0.0000  ?       ?       -0.0952 0.2423  ?       ?      3.5478  1.6032 ?              ?         
1 1 1 -3  -26 20 o 11.748  1.0289 1.4231  0.2417  1.4231  0.2417  ?       ?       11.748  1.0289 ?       ?      ?              ?         
1 1 1 -3  -26 21 o 5.4719  1.7336 0.3319  0.2124  0.3319  0.2124  ?       ?       5.4719  1.7336 ?       ?      ?              ?         
1 1 1 -3  -26 22 o 7.0446  2.3264 0.5968  0.3808  0.5968  0.3808  ?       ?       7.0446  2.3264 ?       ?      ?              ?         
1 1 1 -3  -26 23 o 6.5782  2.4824 0.4965  0.4457  0.4965  0.4457  ?       ?       6.5782  2.4824 ?       ?      ?              ?         
1 1 1 -3  -26 24 o 4.7504  1.3854 0.1641  0.1965  0.2107  0.2226  -0.0001 0.4179  4.6891  1.7575 4.8118  2.1422 -0.1226921     2.770895  
1 1 1 -3  -25 1  o 26.673  1.2141 7.2683  0.6477  7.2683  0.6477  ?       ?       26.673  1.2141 ?       ?      ?              ?         
1 1 1 -3  -25 2  o 15.485  0.9305 2.4259  0.2882  2.4259  0.2882  ?       ?       15.485  0.9305 ?       ?      ?              ?         
1 1 1 -3  -25 4  o 11.190  0.8814 1.2636  0.1972  1.2636  0.1972  ?       ?       11.190  0.8814 ?       ?      ?              ?         
1 1 1 -3  -25 6  o 21.272  1.0296 4.5772  0.4380  4.5772  0.4380  ?       ?       21.272  1.0296 ?       ?      ?              ?         
1 1 1 -3  -25 7  o 3.4862  1.4418 0.0375  0.1637  0.0375  0.1637  ?       ?       3.4862  1.4418 ?       ?      ?              ?         
1 1 1 -3  -25 9  o 13.067  0.8640 0.0000  0.0000  ?       ?       1.7212  0.2258  ?       ?      13.067  0.8640 ?              ?         
1 1 1 -3  -25 10 o 12.347  0.8354 1.5364  0.2063  1.5364  0.2063  ?       ?       12.347  0.8354 ?       ?      ?              ?         
1 1 1 -3  -25 11 o 17.450  0.8860 3.0730  0.3092  3.0730  0.3092  ?       ?       17.450  0.8860 ?       ?      ?              ?         
1 1 1 -3  -25 12 o 14.907  0.8640 2.2428  0.2576  2.2428  0.2576  ?       ?       14.907  0.8640 ?       ?      ?              ?         
1 1 1 -3  -25 13 o 12.295  0.6053 1.5275  0.1487  1.6120  0.2101  1.4428  0.2104  12.639  0.8310 11.951  0.8803 0.6882439      1.210570  
1 1 1 -3  -25 14 o 10.082  0.8421 0.8905  0.1437  0.4289  0.1726  1.9348  0.2596  6.3417  1.3982 13.823  0.9389 -7.480965      1.684172  
1 1 1 -3  -25 16 o 15.638  0.7468 2.2668  0.2121  1.9961  0.2464  3.0408  0.4166  14.041  0.8774 17.235  1.2086 -3.194156      1.493506  
1 1 1 -3  -25 17 o 2.9105  1.3818 0.0000  0.0000  ?       ?       -0.2544 0.2176  ?       ?      2.9105  1.3818 ?              ?         
1 1 1 -3  -25 18 o 13.091  0.8677 1.7382  0.2272  1.7382  0.2272  ?       ?       13.091  0.8677 ?       ?      ?              ?         
1 1 1 -3  -25 19 o 12.494  0.8856 1.5911  0.2213  1.5911  0.2213  ?       ?       12.494  0.8856 ?       ?      ?              ?         
1 1 1 -3  -25 20 o 5.5762  1.6415 0.3415  0.1952  0.3415  0.1952  ?       ?       5.5762  1.6415 ?       ?      ?              ?         
1 1 1 -3  -25 21 o 3.7872  1.0759 -0.0114 0.1547  0.2247  0.1897  -0.4791 0.2670  4.7295  1.6401 2.8450  1.3930 1.884446       2.151845  
1 1 1 -3  -25 22 o 3.6500  1.1441 -0.0444 0.1660  0.0361  0.2056  -0.1948 0.2812  3.7487  1.5866 3.5512  1.6487 0.1974726      2.288128  
1 1 1 -3  -25 24 o 4.8261  1.7232 0.2367  0.2108  0.2367  0.2108  ?       ?       4.8261  1.7232 ?       ?      ?              ?         
1 1 1 -3  -25 26 o 2.4625  1.2132 -0.4207 0.2149  -0.4207 0.2149  ?       ?       2.4625  1.2132 ?       ?      ?              ?         
1 1 1 -3  -25 27 o 4.7378  1.5591 -0.3110 0.3794  0.1303  0.5132  -0.8431 0.5635  5.4434  2.4039 4.0323  1.9861 1.411108       3.118279  
1 1 1 -3  -25 28 o 3.8339  1.8901 0.0000  0.0000  ?       ?       -0.8100 0.5239  ?       ?      3.8339  1.8901 ?              ?         
1 1 1 -3  -24 1  o 32.858  1.4324 11.013  0.9413  11.013  0.9413  ?       ?       32.858  1.4324 ?       ?      ?              ?         
1 1 1 -3  -24 2  o 28.624  1.2722 8.3197  0.7283  8.3197  0.7283  ?       ?       28.624  1.2722 ?       ?      ?              ?         
1 1 1 -3  -24 4  o 18.334  0.9058 3.3839  0.3321  3.3839  0.3321  ?       ?       18.334  0.9058 ?       ?      ?              ?         
1 1 1 -3  -24 5  o 15.690  0.6528 2.3718  0.1978  2.0999  0.2443  2.8889  0.3369  14.450  0.8453 16.930  0.9951 -2.480185      1.305632  
1 1 1 -3  -24 6  o 13.549  0.8405 1.8460  0.2277  1.8460  0.2277  ?       ?       13.549  0.8405 ?       ?      ?              ?         
1 1 1 -3  -24 7  o 10.025  0.6717 0.9946  0.1292  0.6514  0.1709  1.4515  0.1972  8.0348  1.0637 12.016  0.8206 -3.981033      1.343429  
1 1 1 -3  -24 8  o 16.909  0.8483 2.8755  0.2869  2.8755  0.2869  ?       ?       16.909  0.8483 ?       ?      ?              ?         
1 1 1 -3  -24 9  o 17.592  0.8709 3.1132  0.3064  3.1132  0.3064  ?       ?       17.592  0.8709 ?       ?      ?              ?         
1 1 1 -3  -24 10 o 30.543  1.3220 9.4591  0.8075  9.4591  0.8075  ?       ?       30.543  1.3220 ?       ?      ?              ?         
1 1 1 -3  -24 11 o 25.377  0.8295 6.5104  0.4205  6.9440  0.6024  6.0981  0.5874  26.207  1.1492 24.548  1.1964 1.659262       1.658950  
1 1 1 -3  -24 13 o 5.1403  1.3980 0.2781  0.1475  0.2781  0.1475  ?       ?       5.1403  1.3980 ?       ?      ?              ?         
1 1 1 -3  -24 14 o 8.5068  0.7503 0.6979  0.1246  0.5746  0.1569  0.9078  0.2048  7.5403  1.0407 9.4732  1.0811 -1.932833      1.500563  
1 1 1 -3  -24 15 o 14.468  0.6504 2.0679  0.1851  2.6827  0.2832  1.6094  0.2446  16.313  0.8681 12.622  0.9688 3.690297       1.300827  
1 1 1 -3  -24 17 o 6.9048  1.1241 0.6003  0.2272  1.0343  0.2572  -0.9415 0.4848  10.056  1.2789 3.7537  1.8490 6.302327       2.248161  
1 1 1 -3  -24 18 o 12.277  1.4194 1.9181  0.2896  2.4083  0.3564  0.9657  0.4968  15.357  1.1605 9.1978  2.5907 6.158783       2.838772  
1 1 1 -3  -24 19 o 6.3001  1.3902 0.4623  0.2052  0.5921  0.2308  -0.0266 0.4480  7.4082  1.6032 5.1919  2.2716 2.216323       2.780315  
1 1 1 -3  -24 20 o 11.499  0.9871 1.3224  0.2080  2.0976  0.3299  0.8111  0.2679  14.312  1.1525 8.6847  1.6028 5.627779       1.974143  
1 1 1 -3  -24 21 o 2.9158  1.3076 -0.0609 0.1582  -0.0609 0.1582  ?       ?       2.9158  1.3076 ?       ?      ?              ?         
1 1 1 -3  -24 22 o 8.9433  1.0709 0.9867  0.1701  1.3854  0.2239  0.4422  0.2617  11.618  0.9636 6.2683  1.9127 5.349969       2.141719  
1 1 1 -3  -24 23 o 2.2127  1.0982 -0.4251 0.1850  -0.4251 0.1850  ?       ?       2.2127  1.0982 ?       ?      ?              ?         
1 1 1 -3  -24 25 o 9.3526  1.6743 0.0000  0.0000  ?       ?       0.9800  0.3019  ?       ?      9.3526  1.6743 ?              ?         
1 1 1 -3  -24 26 o 4.1705  1.2461 0.0087  0.1680  -0.0901 0.2006  0.2401  0.3071  3.1719  1.4425 5.1691  2.0323 -1.997237      2.492177  
1 1 1 -3  -24 27 o 3.4214  1.1331 -0.2787 0.1764  -0.4199 0.2119  0.0401  0.3184  2.4446  1.2044 4.3982  1.9196 -1.953567      2.266208  
1 1 1 -3  -24 28 o 5.8760  1.1705 0.0414  0.1859  -0.3470 0.2209  0.9841  0.3441  2.6625  1.2962 9.0895  1.9493 -6.427020      2.340920  
1 1 1 -3  -24 29 o 4.4249  2.1345 0.0000  0.0000  ?       ?       -0.4754 0.5649  ?       ?      4.4249  2.1345 ?              ?         
1 1 1 -3  -23 1  f 11.563  0.8615 0.0000  0.0000  ?       ?       1.3448  0.1992  ?       ?      11.563  0.8615 ?              ?         
1 1 1 -3  -23 2  o 16.197  0.6372 2.6369  0.2063  2.7534  0.2954  2.5261  0.2882  16.546  0.8927 15.847  0.9095 0.6994495      1.274384  
1 1 1 -3  -23 4  o 20.143  0.7872 4.0448  0.3035  3.9365  0.3756  4.2485  0.5151  19.782  0.9493 20.505  1.2559 -0.7233295     1.574313  
1 1 1 -3  -23 5  o 29.551  1.2717 8.9182  0.7515  8.9634  1.0730  8.8746  1.0529  29.620  1.8113 29.482  1.7856 0.1381931      2.543456  
1 1 1 -3  -23 6  o 15.370  0.7448 2.3495  0.2275  2.0484  0.3034  2.7358  0.3437  14.259  1.0640 16.481  1.0427 -2.222118      1.489692  
1 1 1 -3  -23 7  o 13.834  0.7056 1.9073  0.1940  1.6466  0.2613  2.2275  0.2896  12.788  1.0217 14.879  0.9733 -2.090290      1.411108  
1 1 1 -3  -23 8  o 16.074  0.7693 2.5515  0.2448  2.2066  0.3205  3.0343  0.3792  14.798  1.0831 17.351  1.0927 -2.553794      1.538505  
1 1 1 -3  -23 9  o 23.510  1.0226 5.5590  0.4774  5.9662  0.7283  5.2522  0.6323  24.246  1.5019 22.773  1.3882 1.472744       2.045151  
1 1 1 -3  -23 10 o 13.309  0.7000 1.7856  0.1857  1.6176  0.2619  1.9556  0.2635  12.674  1.0332 13.943  0.9449 -1.269494      1.400083  
1 1 1 -3  -23 11 o 18.504  0.7450 3.2340  0.2491  2.9767  0.2900  3.9581  0.4866  17.212  0.8425 19.795  1.2290 -2.582676      1.490086  
1 1 1 -3  -23 12 o 17.224  0.9230 0.0000  0.0000  ?       ?       2.9844  0.3179  ?       ?      17.224  0.9230 ?              ?         
1 1 1 -3  -23 13 o 16.489  0.6465 2.7144  0.2083  2.6364  0.2658  2.8386  0.3354  16.195  0.8206 16.783  0.9993 -0.5885544     1.293045  
1 1 1 -3  -23 14 o 17.272  0.6370 3.0096  0.2194  3.1139  0.3022  2.8934  0.3190  17.594  0.8589 16.950  0.9409 0.6443062      1.273956  
1 1 1 -3  -23 15 o 3.8855  1.4615 0.0000  0.0000  ?       ?       0.1142  0.1542  ?       ?      3.8855  1.4615 ?              ?         
1 1 1 -3  -23 16 o 14.379  0.7003 2.0345  0.1870  1.9514  0.2238  2.2267  0.3403  13.927  0.8033 14.831  1.1473 -0.9039679     1.400546  
1 1 1 -3  -23 17 o 20.395  0.7001 4.1747  0.2833  4.0128  0.3745  4.3912  0.4330  19.945  0.9389 20.845  1.0387 -0.8992252     1.400157  
1 1 1 -3  -23 18 o 12.502  0.6455 1.5557  0.1578  1.4786  0.2007  1.6805  0.2552  12.112  0.8285 12.891  0.9900 -0.7789326     1.290941  
1 1 1 -3  -23 19 o 21.855  1.0197 4.8432  0.4457  4.8432  0.4457  ?       ?       21.855  1.0197 ?       ?      ?              ?         
1 1 1 -3  -23 20 o 11.414  0.8710 1.3183  0.1988  1.3183  0.1988  ?       ?       11.414  0.8710 ?       ?      ?              ?         
1 1 1 -3  -23 21 o 3.0329  1.4522 0.0000  0.0000  ?       ?       -0.3264 0.2496  ?       ?      3.0329  1.4522 ?              ?         
1 1 1 -3  -23 22 o 6.1779  1.4801 0.4134  0.1808  0.4134  0.1808  ?       ?       6.1779  1.4801 ?       ?      ?              ?         
1 1 1 -3  -23 23 o 6.9626  1.1983 0.6234  0.1772  0.8009  0.2094  0.1760  0.3326  8.7897  1.1914 5.1355  2.0794 3.654192       2.396554  
1 1 1 -3  -23 24 o 12.010  0.9959 1.2916  0.2101  1.0722  0.2381  2.0629  0.4465  10.158  1.1719 13.861  1.6106 -3.702473      1.991778  
1 1 1 -3  -23 25 o 5.0318  1.2562 0.2595  0.1649  0.3514  0.2004  0.0671  0.2899  5.6272  1.6653 4.4364  1.8811 1.190829       2.512343  
1 1 1 -3  -23 26 o 3.1827  1.5345 0.0000  0.0000  ?       ?       -0.3837 0.2910  ?       ?      3.1827  1.5345 ?              ?         
1 1 1 -3  -23 27 o 10.085  0.9383 0.9718  0.1785  0.7519  0.2137  1.4801  0.3249  8.4198  1.2690 11.750  1.3825 -3.330344      1.876601  
1 1 1 -3  -23 28 o 6.4776  2.1280 0.0000  0.0000  ?       ?       0.5076  0.3186  ?       ?      6.4776  2.1280 ?              ?         
1 1 1 -3  -23 29 o 6.2080  2.6111 0.0000  0.0000  ?       ?       0.3586  0.5512  ?       ?      6.2080  2.6111 ?              ?         
1 1 1 -3  -23 30 o 2.6138  1.2653 -0.2894 0.2046  -0.2894 0.2046  ?       ?       2.6138  1.2653 ?       ?      ?              ?         
1 1 1 -3  -22 1  o 6.9405  0.9542 0.0000  0.0000  ?       ?       0.4844  0.1324  ?       ?      6.9405  0.9542 ?              ?         
1 1 1 -3  -22 2  o 14.119  0.9003 0.0000  0.0000  ?       ?       2.0023  0.2542  ?       ?      14.119  0.9003 ?              ?         
1 1 1 -3  -22 3  o 13.896  0.8034 1.9371  0.2233  1.9371  0.2233  ?       ?       13.896  0.8034 ?       ?      ?              ?         
1 1 1 -3  -22 4  o 28.293  0.9009 8.0112  0.5056  7.6522  0.6671  8.4953  0.7748  27.565  1.2101 29.022  1.3348 -1.456656      1.801707  
1 1 1 -3  -22 5  o 12.001  0.5720 1.4316  0.1364  1.3336  0.1809  1.5606  0.2077  11.531  0.7846 12.472  0.8325 -0.9406834     1.143974  
1 1 1 -3  -22 6  o 33.333  1.0208 11.143  0.6760  10.582  0.8973  11.880  1.0282  32.382  1.3854 34.283  1.4995 -1.901493      2.041553  
1 1 1 -3  -22 7  o 33.059  1.0193 11.032  0.6737  11.429  0.9650  10.654  0.9411  33.641  1.4343 32.477  1.4488 1.164154       2.038690  
1 1 1 -3  -22 8  o 40.828  1.2356 16.914  1.0089  17.044  1.4264  16.783  1.4271  40.988  1.7400 40.668  1.7546 0.3198853      2.471122  
1 1 1 -3  -22 10 o 21.082  0.7160 4.4795  0.3007  4.6378  0.4119  4.2988  0.4400  21.488  0.9584 20.677  1.0641 0.8109093      1.432031  
1 1 1 -3  -22 11 o 8.2640  0.8746 0.6856  0.1445  0.6856  0.1445  ?       ?       8.2640  0.8746 ?       ?      ?              ?         
1 1 1 -3  -22 12 o 27.795  0.8680 7.7616  0.4816  8.3235  0.7077  7.2771  0.6571  28.728  1.2318 26.863  1.2232 1.864786       1.735947  
1 1 1 -3  -22 13 o 5.7379  1.2108 0.3448  0.1346  0.3448  0.1346  ?       ?       5.7379  1.2108 ?       ?      ?              ?         
1 1 1 -3  -22 14 o 27.554  0.8754 7.5587  0.4786  8.6028  0.7347  6.7888  0.6309  29.179  1.2589 25.930  1.2166 3.249416       1.750714  
1 1 1 -3  -22 15 o 19.045  0.6511 3.6211  0.2471  4.0260  0.3679  3.2884  0.3335  20.008  0.9195 18.082  0.9222 1.925974       1.302294  
1 1 1 -3  -22 16 o 24.746  0.9433 6.1920  0.4395  6.1644  0.5373  6.2477  0.7640  24.718  1.0868 24.773  1.5420 -0.5539703E-01 1.886559  
1 1 1 -3  -22 17 o 7.4593  1.0534 0.6202  0.1491  0.4060  0.2351  0.7642  0.1928  6.2191  1.7921 8.6994  1.1079 -2.480320      2.106857  
1 1 1 -3  -22 18 o 13.460  0.9329 1.7818  0.2436  1.2626  0.3177  2.5228  0.3796  11.137  1.4264 15.783  1.2026 -4.645891      1.865701  
1 1 1 -3  -22 19 o 12.315  0.9401 1.5424  0.2314  1.5555  0.3345  1.5305  0.3204  12.361  1.3530 12.269  1.3056 0.9232903E-01  1.880222  
1 1 1 -3  -22 20 o 14.819  0.8206 2.3360  0.2271  2.5889  0.2851  1.8968  0.3756  16.016  0.8900 13.621  1.3789 2.394675       1.641144  
1 1 1 -3  -22 21 o 11.952  1.1426 0.0000  0.0000  ?       ?       1.4550  0.2731  ?       ?      11.952  1.1426 ?              ?         
1 1 1 -3  -22 22 o 11.095  1.2031 0.0000  0.0000  ?       ?       1.2598  0.2670  ?       ?      11.095  1.2031 ?              ?         
1 1 1 -3  -22 23 o 5.5191  1.8631 0.0000  0.0000  ?       ?       0.3083  0.2442  ?       ?      5.5191  1.8631 ?              ?         
1 1 1 -3  -22 24 o 13.553  1.1468 0.0000  0.0000  ?       ?       1.8974  0.3108  ?       ?      13.553  1.1468 ?              ?         
1 1 1 -3  -22 25 o 7.8764  1.8672 0.0000  0.0000  ?       ?       0.7076  0.2900  ?       ?      7.8764  1.8672 ?              ?         
1 1 1 -3  -22 26 o 6.2099  0.9927 0.4628  0.1670  0.8362  0.2064  -0.2436 0.2839  8.9707  1.1507 3.4490  1.6180 5.521767       1.985402  
1 1 1 -3  -22 27 o 5.3864  2.2157 0.0000  0.0000  ?       ?       0.2079  0.3839  ?       ?      5.3864  2.2157 ?              ?         
1 1 1 -3  -22 28 o 6.3734  1.3545 0.4564  0.1781  0.4157  0.2171  0.5402  0.3116  6.0214  1.7179 6.7254  2.0945 -0.7040048     2.708923  
1 1 1 -3  -22 29 o 8.9200  1.2018 0.8456  0.2144  0.8456  0.2144  ?       ?       8.9200  1.2018 ?       ?      ?              ?         
1 1 1 -3  -22 30 o 2.9390  1.3776 -0.1663 0.2043  -0.1663 0.2043  ?       ?       2.9390  1.3776 ?       ?      ?              ?         
1 1 1 -3  -22 31 o 2.9726  1.4842 0.0000  0.0000  ?       ?       -0.8169 0.3636  ?       ?      2.9726  1.4842 ?              ?         
1 1 1 -3  -21 1  o 37.933  1.6146 14.552  1.2249  14.552  1.2249  ?       ?       37.933  1.6146 ?       ?      ?              ?         
1 1 1 -3  -21 2  o 31.285  0.9874 9.8592  0.6174  10.400  0.8831  9.3425  0.8635  32.127  1.3744 30.443  1.4182 1.683968       1.974887  
1 1 1 -3  -21 3  o 32.695  1.0084 10.732  0.6566  10.364  0.8825  11.187  0.9826  32.080  1.3755 33.310  1.4749 -1.230556      2.016759  
1 1 1 -3  -21 4  o 32.283  0.9943 10.498  0.6416  10.564  0.8951  10.428  0.9203  32.391  1.3817 32.174  1.4301 0.2171249      1.988531  
1 1 1 -3  -21 5  o 33.511  1.0258 11.259  0.6845  10.774  0.9186  11.865  1.0265  32.710  1.4041 34.311  1.4958 -1.600895      2.051567  
1 1 1 -3  -21 6  o 46.229  1.3895 21.655  1.2847  21.815  1.8208  21.497  1.8130  46.399  1.9621 46.058  1.9681 0.3410225      2.779101  
1 1 1 -3  -21 7  o 30.331  0.9375 9.2513  0.5686  9.5244  0.8132  8.9902  0.7952  30.769  1.3215 29.893  1.3301 0.8764076      1.874946  
1 1 1 -3  -21 8  o 21.420  0.6999 4.5985  0.2996  4.8512  0.4314  4.3632  0.4164  21.988  0.9811 20.852  0.9984 1.136484       1.399784  
1 1 1 -3  -21 9  o 27.347  0.8500 7.5200  0.4646  7.5921  0.6480  7.4438  0.6665  27.485  1.1789 27.210  1.2248 0.2751522      1.699995  
1 1 1 -3  -21 10 o 37.486  1.1295 14.166  0.8455  13.828  1.1589  14.549  1.2363  37.016  1.5654 37.955  1.6286 -0.9383965     2.258992  
1 1 1 -3  -21 11 o 28.148  0.8660 7.8988  0.4848  8.6482  0.7344  7.3200  0.6455  29.317  1.2526 26.979  1.1963 2.337763       1.732095  
1 1 1 -3  -21 12 o 8.2634  0.8475 0.6850  0.1401  0.6850  0.1401  ?       ?       8.2634  0.8475 ?       ?      ?              ?         
1 1 1 -3  -21 13 o 26.801  0.8334 7.2300  0.4467  7.3908  0.6326  7.0701  0.6307  27.099  1.1672 26.502  1.1900 0.5977821      1.666876  
1 1 1 -3  -21 14 o 11.713  0.8406 0.0000  0.0000  ?       ?       1.3765  0.1969  ?       ?      11.713  0.8406 ?              ?         
1 1 1 -3  -21 15 o 7.7924  1.0564 0.0000  0.0000  ?       ?       0.6108  0.1646  ?       ?      7.7924  1.0564 ?              ?         
1 1 1 -3  -21 16 o 7.1046  1.4532 0.0000  0.0000  ?       ?       0.5297  0.1994  ?       ?      7.1046  1.4532 ?              ?         
1 1 1 -3  -21 17 o 11.606  0.6737 1.3558  0.1497  1.9297  0.2225  0.8811  0.2024  13.862  0.8026 9.3504  1.0822 4.511515       1.347344  
1 1 1 -3  -21 18 f 9.2045  0.7744 0.7130  0.1236  0.3995  0.1460  1.5049  0.2320  6.1824  1.2241 12.227  0.9488 -6.044302      1.548817  
1 1 1 -3  -21 19 o 18.945  0.6746 3.5930  0.2532  3.4609  0.3335  3.7730  0.3891  18.544  0.8993 19.347  1.0057 -0.8027802     1.349142  
1 1 1 -3  -21 20 o 30.589  0.9575 9.5071  0.5854  9.8062  0.8462  9.2325  0.8107  31.046  1.3628 30.131  1.3453 0.9152431      1.914968  
1 1 1 -3  -21 21 o 14.234  0.6481 2.0189  0.1826  1.8814  0.2386  2.2129  0.2836  13.663  0.8734 14.806  0.9577 -1.143170      1.296114  
1 1 1 -3  -21 22 o 25.304  0.8350 6.4815  0.4212  7.0043  0.6271  6.0517  0.5686  26.223  1.1957 24.386  1.1658 1.837286       1.669926  
1 1 1 -3  -21 23 o 13.112  1.3430 1.8909  0.3276  1.3134  0.4693  2.4397  0.4575  10.873  2.2349 15.352  1.4901 -4.479252      2.686081  
1 1 1 -3  -21 24 o 8.8584  1.2477 0.1627  0.3039  2.2243  0.5555  -0.7176 0.3630  14.477  1.9185 3.2397  1.5958 11.23731       2.495391  
1 1 1 -3  -21 25 f 4.3115  1.4796 0.1831  0.1541  0.1831  0.1541  ?       ?       4.3115  1.4796 ?       ?      ?              ?         
1 1 1 -3  -21 26 f 10.891  0.8064 1.1636  0.1664  1.0333  0.2008  1.4491  0.2973  10.018  1.0023 11.764  1.2634 -1.746136      1.612714  
1 1 1 -3  -21 27 o 9.4175  0.9410 0.9728  0.1604  1.0384  0.1991  0.8515  0.2708  10.045  0.9912 8.7898  1.5998 1.255298       1.881998  
1 1 1 -3  -21 28 o 6.7467  1.9711 0.0000  0.0000  ?       ?       0.5301  0.2825  ?       ?      6.7467  1.9711 ?              ?         
1 1 1 -3  -21 30 o 2.9793  1.0478 -0.3601 0.1657  -0.3386 0.1832  -0.4570 0.3888  2.3248  1.1430 3.6338  1.7565 -1.308967      2.095672  
1 1 1 -3  -21 31 o 4.2206  1.1485 0.0909  0.1724  0.3278  0.2064  -0.4569 0.3138  5.3013  1.7118 3.1398  1.5316 2.161497       2.296929  
1 1 1 -3  -20 1  o 27.428  0.8775 7.5565  0.4803  7.5470  0.6577  7.5672  0.7031  27.413  1.1996 27.442  1.2810 -0.2848625E-01 1.754990  
1 1 1 -3  -20 2  o 22.680  0.7510 5.1658  0.3400  5.2641  0.4690  5.0569  0.4936  22.910  1.0235 22.449  1.0993 0.4605503      1.502058  
1 1 1 -3  -20 3  o 18.334  0.8743 3.3683  0.3206  3.3683  0.3206  ?       ?       18.334  0.8743 ?       ?      ?              ?         
1 1 1 -3  -20 4  o 22.684  0.7337 5.1607  0.3327  5.3409  0.4716  4.9822  0.4695  23.079  1.0217 22.289  1.0532 0.7904701      1.467395  
1 1 1 -3  -20 5  o 36.034  1.0962 13.015  0.7881  13.735  1.1644  12.407  1.0706  36.946  1.5758 35.121  1.5241 1.824684       2.192314  
1 1 1 -3  -20 6  o 10.182  0.7943 1.0383  0.1618  1.0383  0.1618  ?       ?       10.182  0.7943 ?       ?      ?              ?         
1 1 1 -3  -20 7  o 40.259  1.2132 16.321  0.9763  16.190  1.3557  16.462  1.4071  40.096  1.6905 40.423  1.7405 -0.3269424     2.426343  
1 1 1 -3  -20 8  o 80.045  2.4239 65.956  3.8795  65.173  5.4176  66.779  5.5580  79.574  3.4041 80.516  3.4515 -0.9423981     4.847770  
1 1 1 -3  -20 9  o 42.176  1.2705 17.916  1.0709  18.532  1.5519  17.355  1.4796  42.865  1.8102 41.487  1.7832 1.378082       2.541014  
1 1 1 -3  -20 10 o 35.985  1.0836 13.032  0.7798  13.186  1.1064  12.879  1.0992  36.197  1.5283 35.772  1.5365 0.4249649      2.167147  
1 1 1 -3  -20 11 o 33.150  1.0026 11.041  0.6644  11.385  0.9595  10.725  0.9208  33.644  1.4260 32.656  1.4098 0.9876404      2.005234  
1 1 1 -3  -20 12 o 18.774  0.6488 3.5378  0.2431  3.8116  0.3446  3.2666  0.3430  19.500  0.8836 18.049  0.9502 1.451200       1.297540  
1 1 1 -3  -20 13 o 29.373  0.8947 8.6282  0.5231  8.2332  0.7002  9.1269  0.7869  28.622  1.2232 30.124  1.3060 -1.502859      1.789407  
1 1 1 -3  -20 14 o 14.826  0.5761 2.1684  0.1693  2.6087  0.2574  1.8327  0.2248  16.132  0.7979 13.520  0.8312 2.611721       1.152215  
1 1 1 -3  -20 15 o 19.265  0.6523 3.7178  0.2510  3.9923  0.3630  3.4664  0.3474  19.945  0.9101 18.584  0.9347 1.361822       1.304556  
1 1 1 -3  -20 16 o 11.803  0.6749 1.3866  0.1444  1.3698  0.1707  1.4288  0.2706  11.689  0.7300 11.917  1.1354 -0.2277393     1.349805  
1 1 1 -3  -20 17 o 8.7693  0.7445 0.6571  0.1156  0.4000  0.1370  1.2903  0.2151  6.2058  1.1474 11.333  0.9489 -5.127179      1.488905  
1 1 1 -3  -20 18 f 21.422  0.7040 4.6173  0.3016  4.7415  0.4293  4.4963  0.4238  21.708  0.9887 21.137  1.0024 0.5707283      1.407973  
1 1 1 -3  -20 19 o 14.635  0.6318 2.1651  0.1838  2.4049  0.2573  1.9152  0.2626  15.472  0.8314 13.798  0.9516 1.674411       1.263604  
1 1 1 -3  -20 20 o 11.015  0.7277 1.2871  0.1506  1.7120  0.2077  0.8155  0.2188  13.051  0.7956 8.9779  1.2186 4.073536       1.455337  
1 1 1 -3  -20 21 o 21.722  1.0215 4.7597  0.4438  4.7597  0.4438  ?       ?       21.722  1.0215 ?       ?      ?              ?         
1 1 1 -3  -20 22 f 9.6288  0.7895 1.0014  0.1414  1.1831  0.1815  0.7211  0.2254  10.840  0.8371 8.4177  1.3388 2.422145       1.578934  
1 1 1 -3  -20 23 f 13.223  0.9913 0.0000  0.0000  ?       ?       1.7697  0.2622  ?       ?      13.223  0.9913 ?              ?         
1 1 1 -3  -20 24 o 18.136  0.7054 3.2946  0.2541  3.7924  0.3869  2.9168  0.3370  19.324  1.0011 16.949  0.9942 2.375111       1.410900  
1 1 1 -3  -20 25 o 14.313  1.0339 0.0000  0.0000  ?       ?       2.0849  0.2960  ?       ?      14.313  1.0339 ?              ?         
1 1 1 -3  -20 26 o 17.152  1.1211 2.5303  0.2979  4.1912  0.7654  2.2339  0.3233  19.574  1.9551 14.730  1.0976 4.844509       2.242124  
1 1 1 -3  -20 27 o 7.6140  1.5617 -0.0170 0.3839  1.7064  0.5976  -1.2279 0.5009  11.782  2.6054 3.4456  1.7228 8.336699       3.123475  
1 1 1 -3  -20 28 o 6.0369  1.4436 0.3978  0.1691  0.4190  0.1799  0.2381  0.4936  6.1521  1.4786 5.9217  2.4799 0.2303772      2.887229  
1 1 1 -3  -20 29 o 9.8268  1.0056 0.9994  0.1976  0.9994  0.1976  ?       ?       9.8268  1.0056 ?       ?      ?              ?         
1 1 1 -3  -20 30 o 9.3784  0.9750 0.7765  0.1617  0.5007  0.1884  1.5488  0.3152  6.7002  1.4469 12.057  1.3072 -5.356480      1.949979  
1 1 1 -3  -20 31 o 4.0510  1.7905 0.0000  0.0000  ?       ?       -0.0032 0.2855  ?       ?      4.0510  1.7905 ?              ?         
1 1 1 -3  -20 32 o 7.2716  1.3738 0.5949  0.1925  0.5949  0.1925  ?       ?       7.2716  1.3738 ?       ?      ?              ?         
1 1 1 -3  -19 1  f 46.570  1.9778 21.858  1.8421  21.858  1.8421  ?       ?       46.570  1.9778 ?       ?      ?              ?         
1 1 1 -3  -19 2  o 43.276  1.3149 18.819  1.1361  18.373  1.5543  19.331  1.6648  42.732  1.8186 43.820  1.8996 -1.087814      2.629846  
1 1 1 -3  -19 3  o 15.554  0.8865 0.0000  0.0000  ?       ?       2.4226  0.2758  ?       ?      15.554  0.8865 ?              ?         
1 1 1 -3  -19 4  o 59.113  1.7611 35.294  2.0810  34.677  2.8868  35.961  3.0025  58.582  2.4639 59.643  2.5171 -1.060856      3.522244  
1 1 1 -3  -19 5  o 32.972  1.0169 10.844  0.6684  11.780  0.9941  10.072  0.9031  34.262  1.4507 31.682  1.4253 2.579617       2.033708  
1 1 1 -3  -19 6  o 21.821  0.9674 4.7688  0.4222  4.7688  0.4222  ?       ?       21.821  0.9674 ?       ?      ?              ?         
1 1 1 -3  -19 7  o 53.567  1.5936 28.926  1.7066  28.496  2.3738  29.386  2.4553  53.159  2.2327 53.975  2.2745 -0.8153419     3.187232  
1 1 1 -3  -19 8  f 27.490  0.8584 7.5561  0.4713  8.0555  0.6867  7.1112  0.6481  28.346  1.2112 26.633  1.2167 1.713457       1.716809  
1 1 1 -3  -19 9  o 71.308  2.1314 51.592  3.0363  53.243  4.4213  50.118  4.1771  72.371  3.0546 70.245  2.9733 2.125763       4.262755  
1 1 1 -3  -19 10 f 20.789  0.6790 4.3302  0.2820  4.3566  0.3911  4.3016  0.4071  20.856  0.9375 20.722  0.9824 0.1337681      1.357945  
1 1 1 -3  -19 11 o 38.652  1.1573 15.011  0.8943  15.362  1.2858  14.682  1.2448  39.089  1.6447 38.216  1.6286 0.8727112      2.314600  
1 1 1 -3  -19 12 o 56.183  1.6744 31.955  1.8812  32.312  2.6862  31.612  2.6354  56.488  2.3777 55.878  2.3582 0.6100082      3.348792  
1 1 1 -3  -19 14 o 16.668  0.7938 2.6908  0.2263  2.6054  0.2578  2.9770  0.4721  16.127  0.7994 17.209  1.3716 -1.081799      1.587521  
1 1 1 -3  -19 15 o 39.965  1.7090 16.246  1.3645  15.918  1.8798  16.612  1.9839  39.551  2.3765 40.380  2.4565 -0.8288574     3.417922  
1 1 1 -3  -19 16 o 18.347  1.1686 3.3828  0.4288  3.3828  0.4288  ?       ?       18.347  1.1686 ?       ?      ?              ?         
1 1 1 -3  -19 17 o 24.796  1.1027 6.0399  0.5380  7.2014  0.8608  5.2957  0.6891  26.688  1.6128 22.903  1.5043 3.785713       2.205460  
1 1 1 -3  -19 18 o 14.332  0.6052 2.0758  0.1719  2.1987  0.2327  1.9282  0.2551  14.806  0.7859 13.858  0.9205 0.9483080      1.210344  
1 1 1 -3  -19 19 o 10.724  0.6787 1.2174  0.1376  1.5588  0.1868  0.8126  0.2034  12.466  0.7491 8.9824  1.1320 3.483336       1.357449  
1 1 1 -3  -19 20 o 14.362  0.6388 2.0629  0.1817  2.4938  0.2672  1.6921  0.2479  15.754  0.8480 12.969  0.9555 2.785383       1.277532  
1 1 1 -3  -19 21 o 18.735  0.6733 3.5351  0.2521  3.5732  0.3516  3.4947  0.3618  18.842  0.9329 18.629  0.9711 0.2130547      1.346607  
1 1 1 -3  -19 22 o 7.0890  1.5293 0.0000  0.0000  ?       ?       0.5313  0.2106  ?       ?      7.0890  1.5293 ?              ?         
1 1 1 -3  -19 23 o 11.720  0.7234 1.4109  0.1661  1.7018  0.2319  1.1047  0.2379  12.995  0.8922 10.445  1.1389 2.550503       1.446778  
1 1 1 -3  -19 24 o 6.1606  1.0019 0.4542  0.1238  0.5829  0.1510  0.1904  0.2161  7.5884  0.9947 4.7327  1.7395 2.855694       2.003779  
1 1 1 -3  -19 25 o 8.3412  0.9555 0.7057  0.1594  0.7057  0.1594  ?       ?       8.3412  0.9555 ?       ?      ?              ?         
1 1 1 -3  -19 26 o 10.866  0.8087 1.2609  0.1660  1.4239  0.2126  1.0056  0.2659  11.853  0.8967 9.8785  1.3461 1.974351       1.617410  
1 1 1 -3  -19 27 o 11.899  1.1779 0.0000  0.0000  ?       ?       1.4657  0.2803  ?       ?      11.899  1.1779 ?              ?         
1 1 1 -3  -19 28 o 9.7853  0.8627 1.0284  0.1601  1.1176  0.2031  0.8818  0.2603  10.435  0.9732 9.1356  1.4247 1.299329       1.725408  
1 1 1 -3  -19 29 o 3.1028  1.4998 0.0000  0.0000  ?       ?       -0.3955 0.2833  ?       ?      3.1028  1.4998 ?              ?         
1 1 1 -3  -19 30 o 4.3529  2.1492 -1.1279 0.6839  -1.1279 0.6839  ?       ?       4.3529  2.1492 ?       ?      ?              ?         
1 1 1 -3  -19 31 f 4.4385  1.3838 0.0931  0.1625  0.1202  0.1699  -0.1963 0.5556  3.8924  1.5159 4.9845  2.3154 -1.092062      2.767516  
1 1 1 -3  -19 32 o 3.2432  1.0504 -0.0893 0.1472  -0.0384 0.1764  -0.2061 0.2671  3.1336  1.3935 3.3529  1.5723 -0.2193437     2.100901  
1 1 1 -3  -19 33 o 6.7437  2.0665 0.0000  0.0000  ?       ?       0.5784  0.3050  ?       ?      6.7437  2.0665 ?              ?         
1 1 1 -3  -18 1  o 34.245  1.0522 11.724  0.7177  11.383  0.9659  12.145  1.0723  33.694  1.4334 34.797  1.5408 -1.102604      2.104461  
1 1 1 -3  -18 2  o 38.246  1.1584 14.668  0.8859  15.051  1.2657  14.300  1.2405  38.735  1.6338 37.756  1.6427 0.9788246      2.316876  
1 1 1 -3  -18 3  o 77.718  2.3307 60.883  3.6095  58.453  4.8633  63.863  5.3857  76.026  3.1985 79.411  3.3910 -3.385071      4.661477  
1 1 1 -3  -18 4  o 21.106  0.7101 4.4394  0.2990  4.9104  0.4385  4.0305  0.4086  22.148  0.9900 20.065  1.0183 2.082966       1.420263  
1 1 1 -3  -18 5  o 21.084  0.9512 4.4497  0.4011  4.4497  0.4011  ?       ?       21.084  0.9512 ?       ?      ?              ?         
1 1 1 -3  -18 6  o 44.321  1.3267 19.662  1.1741  20.642  1.7228  18.812  1.6043  45.348  1.8995 43.295  1.8527 2.053356       2.653448  
1 1 1 -3  -18 7  o 34.197  1.4486 11.721  0.9908  11.721  0.9908  ?       ?       34.197  1.4486 ?       ?      ?              ?         
1 1 1 -3  -18 8  o 31.467  0.9593 9.9101  0.6034  10.276  0.8716  9.5733  0.8361  32.024  1.3609 30.910  1.3525 1.114019       1.918664  
1 1 1 -3  -18 9  f 44.495  1.3213 19.876  1.1758  19.980  1.6672  19.772  1.6586  44.611  1.8686 44.379  1.8687 0.2322350      2.642687  
1 1 1 -3  -18 10 o 30.394  0.9195 9.1935  0.5556  8.7167  0.7388  9.8139  0.8428  29.496  1.2524 31.293  1.3467 -1.796659      1.839027  
1 1 1 -3  -18 11 o 5.7744  0.7977 0.3401  0.0902  0.2883  0.1252  0.3961  0.1301  5.2595  1.2143 6.2894  1.0347 -1.029872      1.595327  
1 1 1 -3  -18 12 o 30.679  0.9270 9.4376  0.5687  9.4240  0.7967  9.4517  0.8121  30.657  1.2993 30.701  1.3226 -0.4351044E-01 1.854020  
1 1 1 -3  -18 13 o 12.832  0.8193 0.0000  0.0000  ?       ?       1.6486  0.2103  ?       ?      12.832  0.8193 ?              ?         
1 1 1 -3  -18 14 o 28.956  0.8814 8.4104  0.5104  8.3940  0.7152  8.4273  0.7285  28.928  1.2361 28.984  1.2568 -0.5573654E-01 1.762827  
1 1 1 -3  -18 15 o 35.144  1.0566 12.384  0.7409  11.976  1.0073  12.866  1.0936  34.518  1.4591 35.769  1.5287 -1.250473      2.113259  
1 1 1 -3  -18 16 o 37.190  1.5727 13.927  1.1698  13.927  1.1698  ?       ?       37.190  1.5727 ?       ?      ?              ?         
1 1 1 -3  -18 17 o 29.292  0.8976 8.5216  0.5216  9.4279  0.8019  7.8569  0.6868  30.621  1.3094 27.963  1.2280 2.658142       1.795131  
1 1 1 -3  -18 18 o 15.598  0.6216 2.4329  0.1936  2.6464  0.2818  2.2422  0.2663  16.244  0.8674 14.951  0.8906 1.292982       1.243180  
1 1 1 -3  -18 19 o 8.2396  1.2060 0.0000  0.0000  ?       ?       0.6835  0.1987  ?       ?      8.2396  1.2060 ?              ?         
1 1 1 -3  -18 20 o 15.031  1.2259 0.0000  0.0000  ?       ?       2.2767  0.3685  ?       ?      15.031  1.2259 ?              ?         
1 1 1 -3  -18 21 o 6.9135  1.0512 0.5881  0.1295  0.6953  0.1507  0.2847  0.2535  8.3162  0.9061 5.5108  1.8972 2.805311       2.102484  
1 1 1 -3  -18 22 o 17.286  1.0989 3.0141  0.3799  3.0141  0.3799  ?       ?       17.286  1.0989 ?       ?      ?              ?         
1 1 1 -3  -18 24 o 11.132  0.6864 1.2751  0.1488  1.3844  0.1952  1.1233  0.2300  11.726  0.8323 10.537  1.0916 1.189257       1.372710  
1 1 1 -3  -18 25 o 5.0418  0.9004 0.3046  0.1107  0.4524  0.1305  -0.0739 0.2088  6.6855  0.9758 3.3981  1.5135 3.287411       1.800799  
1 1 1 -3  -18 26 o 17.249  0.6963 3.0250  0.2399  3.1121  0.3340  2.9322  0.3448  17.514  0.9535 16.984  1.0150 0.5300827      1.392618  
1 1 1 -3  -18 28 o 11.448  0.7844 1.3656  0.1777  1.5135  0.2447  1.2005  0.2586  12.142  1.0077 10.754  1.2023 1.387407       1.568776  
1 1 1 -3  -18 29 o 7.2241  1.0829 0.5927  0.1457  0.6491  0.1785  0.4797  0.2525  7.9222  1.1263 6.5260  1.8500 1.396175       2.165837  
1 1 1 -3  -18 30 o 8.8362  1.0639 0.8104  0.1880  0.8104  0.1880  ?       ?       8.8362  1.0639 ?       ?      ?              ?         
1 1 1 -3  -18 31 o 8.5838  1.6373 0.0000  0.0000  ?       ?       0.8309  0.2710  ?       ?      8.5838  1.6373 ?              ?         
1 1 1 -3  -18 32 o 8.9999  1.9861 0.7541  0.2721  2.0452  0.8431  0.6040  0.2874  10.989  3.4497 7.0112  1.9692 3.977480       3.972197  
1 1 1 -3  -18 33 o 6.9719  1.8517 0.3073  0.5037  -1.5256 0.8058  1.4829  0.6453  4.2814  2.1504 9.6624  3.0151 -5.380957      3.703426  
1 1 1 -3  -17 1  o 114.117 3.4211 132.974 7.8077  132.232 10.979  133.733 11.106  113.802 4.8237 114.432 4.8525 -0.6298599     6.842147  
1 1 1 -3  -17 2  o 41.002  1.2343 16.856  1.0121  17.030  1.4285  16.680  1.4342  41.215  1.7329 40.788  1.7581 0.4267502      2.468637  
1 1 1 -3  -17 3  f 20.263  0.6878 3.9094  0.2670  3.4690  0.3262  4.8033  0.4647  18.620  0.8759 21.907  1.0607 -3.287054      1.375628  
1 1 1 -3  -17 4  o 51.095  1.5148 26.105  1.5435  25.066  2.0899  27.351  2.2893  49.985  2.0906 52.205  2.1926 -2.219791      3.029550  
1 1 1 -3  -17 5  o 45.131  1.3395 20.390  1.2078  21.077  1.7585  19.776  1.6617  45.848  1.9177 44.414  1.8707 1.433895       2.679006  
1 1 1 -3  -17 6  o 48.113  1.4309 23.159  1.3745  24.194  2.0163  22.260  1.8788  49.112  2.0527 47.113  1.9939 1.999146       2.861729  
1 1 1 -3  -17 7  o 54.902  1.6249 30.256  1.7839  30.016  2.4973  30.507  2.5492  54.680  2.2836 55.123  2.3123 -0.4430046     3.249802  
1 1 1 -3  -17 8  o 57.960  1.7134 33.748  1.9861  33.789  2.8113  33.706  2.8063  57.995  2.4237 57.924  2.4224 0.7098389E-01  3.426717  
1 1 1 -3  -17 9  o 50.682  1.4993 25.744  1.5180  26.578  2.2122  25.001  2.0869  51.454  2.1496 49.910  2.0907 1.544128       2.998643  
1 1 1 -3  -17 10 o 51.198  1.5210 26.314  1.5569  26.037  2.1677  26.609  2.2374  50.922  2.1285 51.474  2.1733 -0.5521011     3.041957  
1 1 1 -3  -17 11 o 62.241  1.8434 38.806  2.2858  41.081  3.4185  36.966  3.0740  63.871  2.6761 60.610  2.5359 3.261742       3.686756  
1 1 1 -3  -17 12 o 16.689  0.7942 2.7704  0.2642  2.5575  0.3563  3.0303  0.3937  15.982  1.1146 17.396  1.1316 -1.414219      1.588390  
1 1 1 -3  -17 13 o 47.758  2.8406 0.0000  0.0000  ?       ?       23.026  2.7132  ?       ?      47.758  2.8406 ?              ?         
1 1 1 -3  -17 14 o 32.565  1.3829 10.651  0.9000  10.375  1.2424  10.956  1.3054  32.124  1.9338 33.007  1.9774 -0.8829651     2.765875  
1 1 1 -3  -17 15 o 81.203  3.5158 68.722  5.7049  70.497  8.2776  67.116  7.8734  82.156  5.0378 80.250  4.9055 1.905396       7.031602  
1 1 1 -3  -17 16 o 37.470  1.5869 14.112  1.1892  14.112  1.1892  ?       ?       37.470  1.5869 ?       ?      ?              ?         
1 1 1 -3  -17 17 o 31.045  0.9420 9.6784  0.5848  9.8607  0.8359  9.5036  0.8185  31.331  1.3339 30.759  1.3305 0.5722618      1.884064  
1 1 1 -3  -17 18 o 21.023  0.7045 4.3784  0.2939  4.0208  0.3871  4.8650  0.4515  20.024  0.9666 22.023  1.0251 -1.998367      1.408917  
1 1 1 -3  -17 19 o 32.125  0.9797 10.392  0.6294  10.380  0.8869  10.404  0.8935  32.107  1.3811 32.143  1.3898 -0.3568649E-01 1.959359  
1 1 1 -3  -17 20 o 8.1603  1.2155 0.0000  0.0000  ?       ?       0.6703  0.1984  ?       ?      8.1603  1.2155 ?              ?         
1 1 1 -3  -17 22 o 14.491  0.9294 0.0000  0.0000  ?       ?       2.1117  0.2694  ?       ?      14.491  0.9294 ?              ?         
1 1 1 -3  -17 23 o 30.499  0.9598 9.3629  0.5825  8.8121  0.7784  10.064  0.8783  29.497  1.3194 31.500  1.3941 -2.002846      1.919500  
1 1 1 -3  -17 24 o 13.813  0.7405 1.7830  0.1896  1.5757  0.2237  2.3106  0.3569  12.512  0.8941 15.115  1.1807 -2.603051      1.481026  
1 1 1 -3  -17 25 o 18.773  0.8754 3.5827  0.3279  3.6459  0.4510  3.5119  0.4776  18.960  1.1894 18.586  1.2849 0.3732738      1.750833  
1 1 1 -3  -17 27 o 11.144  1.0705 0.0000  0.0000  ?       ?       1.2648  0.2386  ?       ?      11.144  1.0705 ?              ?         
1 1 1 -3  -17 28 o 25.109  1.2112 0.0000  0.0000  ?       ?       6.5059  0.6082  ?       ?      25.109  1.2112 ?              ?         
1 1 1 -3  -17 29 o 9.8622  1.3216 0.0000  0.0000  ?       ?       1.0227  0.2607  ?       ?      9.8622  1.3216 ?              ?         
1 1 1 -3  -17 30 o 7.1583  1.0216 0.4776  0.1280  0.3762  0.1474  0.7872  0.2577  5.8783  1.2892 8.4383  1.5851 -2.559974      2.043194  
1 1 1 -3  -17 31 o 10.024  0.9926 1.1399  0.1759  1.6944  0.2505  0.6003  0.2471  12.802  0.9784 7.2462  1.7272 5.556146       1.985117  
1 1 1 -3  -17 33 o 4.9469  1.5045 0.2730  0.1621  0.2730  0.1621  ?       ?       4.9469  1.5045 ?       ?      ?              ?         
1 1 1 -3  -17 34 o 3.7502  1.0326 0.0425  0.1436  0.2518  0.1686  -0.5109 0.2741  4.7275  1.5479 2.7730  1.3671 1.954507       2.065131  
1 1 1 -3  -16 1  o 72.945  2.1651 53.476  3.1579  54.494  4.5300  52.514  4.4045  73.618  3.0767 72.272  3.0472 1.346581       4.330248  
1 1 1 -3  -16 2  o 73.988  2.1856 55.038  3.2337  55.588  4.6187  54.510  4.5291  74.348  3.1061 73.628  3.0757 0.7205124      4.371222  
1 1 1 -3  -16 3  o 74.683  2.2077 56.065  3.2960  55.075  4.5770  57.132  4.7503  74.003  3.0924 75.363  3.1516 -1.360481      4.415386  
1 1 1 -3  -16 4  o 24.230  1.0539 5.8750  0.5107  5.8750  0.5107  ?       ?       24.230  1.0539 ?       ?      ?              ?         
1 1 1 -3  -16 5  o 75.415  2.2294 57.145  3.3596  58.758  4.8776  55.690  4.6340  76.420  3.1913 74.409  3.1139 2.011040       4.458764  
1 1 1 -3  -16 6  o 120.421 3.5871 147.240 8.6387  146.291 12.140  148.214 12.296  120.034 5.0568 120.809 5.0889 -0.7749481     7.174130  
1 1 1 -3  -16 7  o 62.019  1.8311 38.604  2.2706  38.076  3.1645  39.164  3.2599  61.585  2.5692 62.454  2.6098 -0.8693161     3.662238  
1 1 1 -3  -16 8  o 86.980  2.5729 76.233  4.4752  77.001  6.3940  75.496  6.2657  87.406  3.6576 86.555  3.6195 0.8512344      5.145782  
1 1 1 -3  -16 9  f 28.735  0.8776 8.2616  0.5043  8.4954  0.7197  8.0361  0.7068  29.134  1.2351 28.335  1.2472 0.7987919      1.755243  
1 1 1 -3  -16 10 o 69.338  2.0713 48.308  2.8720  49.221  4.1047  47.433  4.0199  69.979  2.9328 68.697  2.9258 1.281868       4.142662  
1 1 1 -3  -16 11 o 73.642  2.1763 54.563  3.2048  55.180  4.5840  53.973  4.4821  74.046  3.0954 73.237  3.0600 0.8090057      4.352585  
1 1 1 -3  -16 12 o 61.512  1.8198 37.963  2.2355  39.314  3.2714  36.779  3.0619  62.531  2.6158 60.492  2.5308 2.038479       3.639695  
1 1 1 -3  -16 13 o 81.360  3.4148 0.0000  0.0000  ?       ?       66.901  5.5565  ?       ?      81.360  3.4148 ?              ?         
1 1 1 -3  -16 14 o 83.152  2.4722 69.980  4.1097  71.229  5.9132  68.812  5.7158  83.861  3.5256 82.443  3.4665 1.417297       4.944361  
1 1 1 -3  -16 15 o 76.219  2.2691 58.728  3.4555  60.492  5.0252  57.145  4.7593  77.292  3.2508 75.147  3.1667 2.144524       4.538215  
1 1 1 -3  -16 16 o 58.251  2.1399 34.105  2.3190  33.578  2.7965  35.265  4.1493  57.683  2.4240 58.818  3.5272 -1.134377      4.279861  
1 1 1 -3  -16 17 o 51.297  1.5303 26.523  1.5691  25.964  2.1750  27.130  2.2659  50.739  2.1433 51.856  2.1848 -1.117371      3.060549  
1 1 1 -3  -16 18 o 64.434  2.7840 42.768  3.5699  45.672  5.3804  40.484  4.7713  66.306  4.0573 62.563  3.8132 3.742455       5.567969  
1 1 1 -3  -16 19 o 19.114  1.0219 3.4837  0.3785  4.4906  0.6400  2.9423  0.4693  21.121  1.5151 17.107  1.3717 4.014301       2.043785  
1 1 1 -3  -16 20 o 38.731  1.4327 15.464  1.0750  16.338  1.3838  14.135  1.7072  40.211  1.7207 37.252  2.2913 2.958282       2.865499  
1 1 1 -3  -16 21 o 32.969  1.0106 10.966  0.6662  11.104  0.9540  10.835  0.9309  33.170  1.4380 32.768  1.4204 0.4016876      2.021235  
1 1 1 -3  -16 22 o 12.928  0.6274 1.6841  0.1614  1.7501  0.2201  1.6074  0.2374  13.206  0.8334 12.650  0.9382 0.5560207      1.254896  
1 1 1 -3  -16 23 o 7.6402  0.8762 0.6831  0.1181  1.0074  0.1591  0.2854  0.1762  10.016  0.7943 5.2639  1.5622 4.752464       1.752479  
1 1 1 -3  -16 25 o 7.4915  0.7846 0.5272  0.1108  0.4562  0.1326  0.6911  0.2016  6.7247  0.9862 8.2582  1.2205 -1.533502      1.569105  
1 1 1 -3  -16 26 o 8.5566  0.9411 0.8590  0.1400  1.1710  0.1839  0.4286  0.2160  10.778  0.8531 6.3351  1.6777 4.442947       1.882175  
1 1 1 -3  -16 27 f 5.6209  1.0451 0.2840  0.1063  0.2253  0.1217  0.4742  0.2190  4.6178  1.2758 6.6240  1.6556 -2.006180      2.090179  
1 1 1 -3  -16 29 f 9.1556  0.9250 0.8566  0.1694  0.8566  0.1694  ?       ?       9.1556  0.9250 ?       ?      ?              ?         
1 1 1 -3  -16 30 o 5.3086  1.8510 0.0000  0.0000  ?       ?       0.2885  0.2420  ?       ?      5.3086  1.8510 ?              ?         
1 1 1 -3  -16 32 o 3.8562  1.7010 0.0000  0.0000  ?       ?       -0.0187 0.2559  ?       ?      3.8562  1.7010 ?              ?         
1 1 1 -3  -16 33 f 10.485  0.8306 1.1725  0.1683  1.1736  0.2128  1.1707  0.2748  10.579  1.0058 10.392  1.3221 0.1870232      1.661241  
1 1 1 -3  -16 34 o 5.2437  1.8801 0.0000  0.0000  ?       ?       0.3129  0.2512  ?       ?      5.2437  1.8801 ?              ?         
1 1 1 -3  -15 1  o 82.611  2.4443 68.691  4.0382  69.159  5.7497  68.234  5.6729  82.887  3.4684 82.334  3.4450 0.5523376      4.888557  
1 1 1 -3  -15 2  o 55.931  1.6550 31.371  1.8512  31.661  2.6348  31.089  2.6014  56.185  2.3448 55.676  2.3362 0.5092354      3.309973  
1 1 1 -3  -15 3  f 39.204  1.1784 15.393  0.9239  15.599  1.3051  15.186  1.3081  39.468  1.6533 38.941  1.6796 0.5272217      2.356800  
1 1 1 -3  -15 4  o 148.217 4.4363 224.180 13.151  223.914 18.575  224.448 18.621  148.131 6.2698 148.303 6.2780 -0.1726837     8.872656  
1 1 1 -3  -15 5  o 46.993  1.3904 22.095  1.3051  21.518  1.7928  22.747  1.9036  46.342  1.9343 47.644  1.9978 -1.301868      2.780787  
1 1 1 -3  -15 6  o 70.537  2.0817 49.936  2.9346  48.906  4.0587  51.065  4.2480  69.779  2.9082 71.295  2.9792 -1.516052      4.163302  
1 1 1 -3  -15 7  o 88.692  2.6332 79.229  4.6703  78.788  6.5428  79.687  6.6684  88.444  3.6989 88.939  3.7489 -0.4948883     5.266472  
1 1 1 -3  -15 8  o 138.243 4.1295 194.611 11.417  193.845 16.085  195.388 16.209  137.974 5.8289 138.512 5.8512 -0.5382690     8.259099  
1 1 1 -3  -15 9  o 89.305  2.6544 80.329  4.7384  79.011  6.5718  81.757  6.8382  88.551  3.7107 90.060  3.7965 -1.509331      5.308768  
1 1 1 -3  -15 10 o 48.861  1.4422 23.929  1.4092  24.106  2.0058  23.757  1.9803  49.039  2.0451 48.682  2.0339 0.3560143      2.884338  
1 1 1 -3  -15 11 o 97.030  2.8760 95.078  5.5810  95.570  7.9305  94.595  7.8555  97.276  4.0763 96.783  4.0583 0.4928741      5.752035  
1 1 1 -3  -15 12 o 64.212  1.9053 41.325  2.4436  42.925  3.5695  39.913  3.3523  65.376  2.7300 63.048  2.6585 2.328487       3.810569  
1 1 1 -3  -15 13 o 61.890  2.5880 0.0000  0.0000  ?       ?       38.464  3.2034  ?       ?      61.890  2.5880 ?              ?         
1 1 1 -3  -15 14 o 30.449  0.9191 9.2822  0.5597  9.3955  0.7984  9.1727  0.7848  30.631  1.3032 30.266  1.2964 0.3650475      1.838263  
1 1 1 -3  -15 15 o 94.452  2.8149 90.530  5.3165  91.557  7.6041  89.547  7.4359  94.968  4.0035 93.936  3.9580 1.032745       5.629713  
1 1 1 -3  -15 16 o 38.328  1.4119 14.488  0.9952  14.092  1.1851  15.434  1.8330  37.488  1.5807 39.169  2.3399 -1.680359      2.823761  
1 1 1 -3  -15 17 o 23.452  0.7500 5.5028  0.3515  5.3647  0.4860  5.6543  0.5091  23.144  1.0500 23.760  1.0713 -0.6158619     1.500077  
1 1 1 -3  -15 18 o 52.889  1.5794 28.221  1.6704  28.008  2.3425  28.441  2.3827  52.688  2.2230 53.090  2.2441 -0.4017296     3.158711  
1 1 1 -3  -15 19 o 49.894  1.4954 25.151  1.4923  25.245  2.1109  25.057  2.1099  49.988  2.1114 49.801  2.1183 0.1873322      2.990858  
1 1 1 -3  -15 20 o 14.084  0.6206 2.0003  0.1737  2.1675  0.2400  1.8164  0.2518  14.708  0.8160 13.460  0.9352 1.247953       1.241108  
1 1 1 -3  -15 21 o 48.327  1.4565 23.670  1.4057  24.459  2.0554  22.978  1.9268  49.069  2.0944 47.585  2.0246 1.484535       2.912997  
1 1 1 -3  -15 22 o 21.669  1.1916 4.6398  0.5064  5.3498  0.8189  4.2001  0.6444  22.961  1.7832 20.376  1.5812 2.584492       2.383289  
1 1 1 -3  -15 23 o 18.226  1.2139 3.2742  0.4315  3.8306  0.7114  2.9504  0.5426  19.393  1.8342 17.058  1.5906 2.334692       2.427825  
1 1 1 -3  -15 24 o 13.627  0.6216 1.8621  0.1680  1.8341  0.2226  1.8992  0.2559  13.512  0.8238 13.742  0.9310 -0.2294846     1.243149  
1 1 1 -3  -15 25 o 10.547  0.6775 1.1497  0.1389  1.3929  0.1911  0.8774  0.2023  11.771  0.8119 9.3233  1.0847 2.447878       1.354931  
1 1 1 -3  -15 26 o 20.751  1.0358 0.0000  0.0000  ?       ?       4.3509  0.4299  ?       ?      20.751  1.0358 ?              ?         
1 1 1 -3  -15 27 o 10.834  0.8185 1.1837  0.1773  1.1837  0.1773  ?       ?       10.834  0.8185 ?       ?      ?              ?         
1 1 1 -3  -15 28 o 18.564  1.0458 0.0000  0.0000  ?       ?       3.5071  0.3883  ?       ?      18.564  1.0458 ?              ?         
1 1 1 -3  -15 29 o 3.4389  1.5184 0.0000  0.0000  ?       ?       -0.0451 0.2046  ?       ?      3.4389  1.5184 ?              ?         
1 1 1 -3  -15 30 o 8.8205  0.8227 0.7277  0.1311  0.6326  0.1516  1.0093  0.2609  7.8467  0.9660 9.7942  1.3320 -1.947460      1.645384  
1 1 1 -3  -15 31 o 7.8584  0.9522 0.6353  0.1497  0.6353  0.1497  ?       ?       7.8584  0.9522 ?       ?      ?              ?         
1 1 1 -3  -15 32 o 4.9078  1.8547 0.0000  0.0000  ?       ?       0.2269  0.2491  ?       ?      4.9078  1.8547 ?              ?         
1 1 1 -3  -15 33 o 7.3036  1.1174 0.5607  0.1632  0.5607  0.1632  ?       ?       7.3036  1.1174 ?       ?      ?              ?         
1 1 1 -3  -14 1  o 86.346  3.6322 75.443  6.2716  74.829  8.7859  76.080  8.9553  85.993  5.1085 86.698  5.1647 -0.7042770     7.264320  
1 1 1 -3  -14 2  o 107.466 4.5374 117.521 9.7507  118.840 13.941  116.258 13.643  108.046 6.4515 106.886 6.3819 1.159782       9.074733  
1 1 1 -3  -14 3  o 99.080  4.1770 99.009  8.2386  93.910  11.029  105.447 12.392  96.253  5.7291 101.907 6.0801 -5.654594      8.354064  
1 1 1 -3  -14 4  o 18.869  0.9249 3.5777  0.3475  3.7790  0.4784  3.3530  0.5055  19.434  1.2309 18.304  1.3809 1.129517       1.849895  
1 1 1 -3  -14 5  o 171.550 7.4340 307.426 25.501  303.997 35.660  311.016 36.483  170.615 10.450 172.485 10.576 -1.870193      14.86796  
1 1 1 -3  -14 6  f 116.388 4.9224 138.160 11.458  138.525 16.241  137.799 16.168  116.538 6.9679 116.237 6.9548 0.3015366      9.844815  
1 1 1 -3  -14 7  o 62.904  2.2669 39.887  2.7046  39.282  4.6092  40.204  3.3400  62.495  3.6876 63.313  2.6377 -0.8179359     4.533852  
1 1 1 -3  -14 8  o 175.333 5.2711 315.019 18.483  313.392 25.978  316.687 26.303  174.891 7.4268 175.776 7.4821 -0.8855743     10.54228  
1 1 1 -3  -14 9  o 66.183  1.9536 43.914  2.5839  45.081  3.7457  42.854  3.5691  67.019  2.7945 65.348  2.7308 1.670654       3.907254  
1 1 1 -3  -14 10 o 39.137  1.1612 15.337  0.9089  15.246  1.2790  15.431  1.2919  39.020  1.6389 39.255  1.6455 -0.2354279     2.322420  
1 1 1 -3  -14 11 o 82.666  2.4444 68.730  4.0395  69.987  5.8222  67.564  5.6091  83.389  3.4910 81.943  3.4226 1.445724       4.888867  
1 1 1 -3  -14 12 o 38.291  1.1352 14.661  0.8684  15.127  1.2644  14.246  1.1949  38.864  1.6266 37.717  1.5840 1.147289       2.270472  
1 1 1 -3  -14 13 o 33.656  1.4235 0.0000  0.0000  ?       ?       11.341  0.9582  ?       ?      33.656  1.4235 ?              ?         
1 1 1 -3  -14 14 o 106.104 3.1517 113.365 6.6646  119.772 9.9397  108.132 8.9830  108.784 4.5685 103.423 4.3428 5.361832       6.303325  
1 1 1 -3  -14 15 o 49.942  1.4793 25.015  1.4775  25.240  2.1048  24.796  2.0746  50.163  2.0979 49.721  2.0863 0.4420242      2.958675  
1 1 1 -3  -14 16 o 14.450  1.1340 0.0000  0.0000  ?       ?       2.0904  0.3277  ?       ?      14.450  1.1340 ?              ?         
1 1 1 -3  -14 17 o 53.049  1.5823 28.151  1.6723  26.802  2.2486  29.822  2.5016  51.641  2.1771 54.457  2.2968 -2.816311      3.164675  
1 1 1 -3  -14 18 o 41.691  1.2462 17.454  1.0391  17.380  1.4633  17.530  1.4759  41.602  1.7586 41.780  1.7663 -0.1775169     2.492491  
1 1 1 -3  -14 19 o 33.422  1.0173 11.201  0.6796  10.929  0.9407  11.498  0.9828  32.999  1.4254 33.844  1.4519 -0.8456802     2.034630  
1 1 1 -3  -14 20 o 31.830  0.9813 10.178  0.6247  10.202  0.8891  10.154  0.8778  31.867  1.3951 31.793  1.3805 0.7424927E-01  1.962656  
1 1 1 -3  -14 21 f 47.098  1.4178 22.436  1.3349  22.792  1.9222  22.104  1.8551  47.453  2.0254 46.742  1.9844 0.7108574      2.835527  
1 1 1 -3  -14 22 o 9.5829  0.9720 0.0000  0.0000  ?       ?       0.9216  0.1863  ?       ?      9.5829  0.9720 ?              ?         
1 1 1 -3  -14 24 o 15.178  1.3495 2.8036  0.3060  1.6991  0.6092  3.1762  0.3539  12.589  2.5085 17.767  0.9959 -5.177970      2.698996  
1 1 1 -3  -14 25 o 22.216  1.3353 4.7391  0.5625  6.1025  1.0077  4.1219  0.6780  24.334  2.0705 20.099  1.6867 4.234411       2.670581  
1 1 1 -3  -14 26 o 11.377  1.3862 1.9288  0.2519  2.4749  0.2946  0.4409  0.4862  15.674  0.9397 7.0806  2.6083 8.593278       2.772408  
1 1 1 -3  -14 30 o 7.1288  0.9094 0.5191  0.1297  0.5191  0.1297  ?       ?       7.1288  0.9094 ?       ?      ?              ?         
1 1 1 -3  -14 31 o 13.501  1.1936 0.0000  0.0000  ?       ?       1.8935  0.3223  ?       ?      13.501  1.1936 ?              ?         
1 1 1 -3  -14 32 o 8.9829  1.0401 0.9669  0.1752  1.7507  0.2520  0.2325  0.2439  13.028  0.9670 4.9381  1.8419 8.089666       2.080282  
1 1 1 -3  -14 33 o 4.9184  0.8067 0.2356  0.1314  0.5678  0.1548  -0.6192 0.2483  7.3812  1.0488 2.4556  1.2261 4.925538       1.613465  
1 1 1 -3  -14 35 o 8.9555  0.9741 0.8422  0.1745  0.8422  0.1745  ?       ?       8.9555  0.9741 ?       ?      ?              ?         
1 1 1 -3  -13 1  o 57.986  1.7086 33.694  1.9815  33.655  2.7957  33.735  2.8089  57.952  2.4120 58.021  2.4206 -0.6824493E-01 3.417205  
1 1 1 -3  -13 2  o 76.094  2.2469 58.103  3.4194  58.049  4.8181  58.157  4.8536  76.059  3.1673 76.128  3.1878 -0.6893921E-01 4.493731  
1 1 1 -3  -13 3  o 67.751  1.9998 46.021  2.7097  46.280  3.8461  45.766  3.8183  67.940  2.8305 67.562  2.8258 0.3780975      3.999568  
1 1 1 -3  -13 4  o 103.947 3.0676 108.701 6.3772  109.025 9.0475  108.382 8.9902  104.099 4.3456 103.794 4.3308 0.3052979      6.135127  
1 1 1 -3  -13 5  o 52.275  1.5437 27.362  1.6137  27.731  2.3077  27.010  2.2573  52.619  2.1928 51.931  2.1733 0.6879501      3.087337  
1 1 1 -3  -13 6  o 91.162  2.7031 83.430  4.9248  81.620  6.8107  85.415  7.1296  90.131  3.7782 92.192  3.8667 -2.061432      5.406140  
1 1 1 -3  -13 7  o 141.775 4.2266 203.454 11.984  205.613 17.060  201.351 16.838  142.515 5.9853 141.035 5.9694 1.480011       8.453201  
1 1 1 -3  -13 8  o 115.295 3.4129 133.744 7.8561  138.907 11.528  129.267 10.735  117.350 4.9118 113.239 4.7398 4.111488       6.825850  
1 1 1 -3  -13 9  o 52.223  1.5442 27.321  1.6128  27.518  2.2876  27.126  2.2742  52.410  2.1824 52.036  2.1853 0.3747215      3.088386  
1 1 1 -3  -13 10 o 108.106 3.1986 117.831 6.9158  117.432 9.7500  118.235 9.8110  107.923 4.5171 108.290 4.5300 -0.3661957     6.397257  
1 1 1 -3  -13 11 o 112.022 4.0446 129.233 8.7889  136.155 11.326  118.759 13.933  116.069 4.8792 107.976 6.4520 8.093376       8.089181  
1 1 1 -3  -13 12 o 107.849 4.5636 118.687 9.8418  120.130 14.078  117.307 13.764  108.478 6.4890 107.219 6.4185 1.258812       9.127149  
1 1 1 -3  -13 13 o 50.665  2.9977 0.0000  0.0000  ?       ?       25.793  3.0375  ?       ?      50.665  2.9977 ?              ?         
1 1 1 -3  -13 14 o 95.380  4.0327 92.680  7.6918  91.731  10.771  93.668  10.988  94.891  5.6753 95.869  5.7309 -0.9788513     8.065492  
1 1 1 -3  -13 15 o 13.169  0.7782 1.7347  0.2050  1.7347  0.2050  ?       ?       13.169  0.7782 ?       ?      ?              ?         
1 1 1 -3  -13 16 o 69.880  2.0676 49.078  2.8886  49.992  4.1576  48.226  4.0161  70.505  2.9484 69.255  2.8995 1.249947       4.135297  
1 1 1 -3  -13 17 o 46.855  1.3945 21.994  1.3051  22.694  1.9039  21.374  1.7926  47.554  2.0019 46.156  1.9419 1.398655       2.788985  
1 1 1 -3  -13 18 o 75.419  2.2425 57.432  3.3799  58.912  4.8973  56.086  4.6706  76.336  3.2077 74.501  3.1346 1.834686       4.484981  
1 1 1 -3  -13 19 o 26.705  0.8416 7.1437  0.4494  7.2705  0.6428  7.0224  0.6286  26.936  1.1931 26.473  1.1873 0.4632988      1.683218  
1 1 1 -3  -13 20 o 33.565  1.0260 11.308  0.6886  11.427  0.9859  11.194  0.9621  33.737  1.4612 33.393  1.4406 0.3440933      2.051916  
1 1 1 -3  -13 21 o 33.108  1.0252 10.946  0.6757  11.782  1.0170  10.286  0.9040  34.227  1.4857 31.989  1.4130 2.237797       2.050310  
1 1 1 -3  -13 22 o 25.440  0.8383 6.4387  0.4223  6.9291  0.6534  6.0869  0.5534  26.258  1.2442 24.622  1.1238 1.636271       1.676601  
1 1 1 -3  -13 23 o 17.004  0.6404 2.8970  0.2174  2.8283  0.2978  2.9754  0.3182  16.789  0.8869 17.218  0.9240 -0.4288445     1.280762  
1 1 1 -3  -13 24 o 27.074  0.9118 7.3707  0.4916  7.6076  0.7351  7.1792  0.6611  27.458  1.3387 26.691  1.2384 0.7668724      1.823631  
1 1 1 -3  -13 25 o 16.054  0.9195 0.0000  0.0000  ?       ?       2.5917  0.2952  ?       ?      16.054  0.9195 ?              ?         
1 1 1 -3  -13 26 o 15.850  0.7108 2.5329  0.2252  2.6468  0.3198  2.4208  0.3171  16.206  0.9868 15.494  1.0235 0.7119732      1.421663  
1 1 1 -3  -13 27 o 8.3515  2.1258 0.6676  0.4440  0.7420  0.7224  0.6225  0.5628  8.7406  3.1831 7.9624  2.8185 0.7782350      4.251606  
1 1 1 -3  -13 28 o 4.4081  2.1217 0.0000  0.0000  ?       ?       -0.7422 0.5506  ?       ?      4.4081  2.1217 ?              ?         
1 1 1 -3  -13 29 o 11.186  0.8181 1.2649  0.1830  1.2649  0.1830  ?       ?       11.186  0.8181 ?       ?      ?              ?         
1 1 1 -3  -13 30 o 10.275  0.7520 1.1196  0.1468  1.4971  0.2066  0.7342  0.2087  12.132  0.8513 8.4171  1.2398 3.715102       1.503949  
1 1 1 -3  -13 31 o 15.191  0.7508 2.3147  0.2236  3.0774  0.3468  1.7721  0.2925  17.299  1.0025 13.084  1.1180 4.215694       1.501614  
1 1 1 -3  -13 33 o 4.8892  1.8020 0.0000  0.0000  ?       ?       0.2372  0.2321  ?       ?      4.8892  1.8020 ?              ?         
1 1 1 -3  -13 34 o 4.9639  1.1962 0.2373  0.1286  0.1858  0.1493  0.3860  0.2537  4.2099  1.4552 5.7179  1.8990 -1.507979      2.392446  
1 1 1 -3  -13 35 o 2.3906  1.1267 -0.1384 0.1415  -0.1384 0.1415  ?       ?       2.3906  1.1267 ?       ?      ?              ?         
1 1 1 -3  -12 1  o 31.426  0.9450 9.8793  0.5939  9.8384  0.8312  9.9220  0.8488  31.359  1.3253 31.492  1.3476 -0.1327991     1.890053  
1 1 1 -3  -12 2  o 139.620 4.1376 196.502 11.552  194.527 16.141  198.574 16.538  138.910 5.8100 140.331 5.8927 -1.421356      8.275263  
1 1 1 -3  -12 3  o 223.713 6.6985 511.000 29.970  513.541 42.590  508.507 42.181  224.253 9.4959 223.173 9.4502 1.079742       13.39701  
1 1 1 -3  -12 4  o 77.735  2.2902 60.562  3.5600  61.269  5.0878  59.883  4.9831  78.179  3.2539 77.291  3.2236 0.8879395      4.580351  
1 1 1 -3  -12 5  o 139.904 4.1366 196.836 11.553  190.124 15.776  204.600 16.967  137.357 5.7427 142.450 5.9555 -5.092285      8.273232  
1 1 1 -3  -12 6  o 190.340 5.6680 367.811 21.575  365.295 30.291  370.401 30.738  189.691 7.9844 190.990 8.0470 -1.298645      11.33602  
1 1 1 -3  -12 7  o 117.852 3.4779 139.702 8.1966  140.970 11.691  138.476 11.495  118.375 4.9382 117.328 4.8986 1.046463       6.955707  
1 1 1 -3  -12 8  o 122.196 3.6118 150.342 8.8269  149.885 12.452  150.803 12.515  122.010 5.1027 122.382 5.1131 -0.3716888     7.223632  
1 1 1 -3  -12 9  o 83.954  2.4748 70.731  4.1552  70.252  5.8373  71.223  5.9161  83.667  3.4884 84.241  3.5114 -0.5742416     4.949658  
1 1 1 -3  -12 10 o 64.614  1.9078 41.852  2.4654  41.935  3.5002  41.771  3.4732  64.677  2.7059 64.552  2.6902 0.1250534      3.815652  
1 1 1 -3  -12 11 o 148.275 4.4114 222.600 13.063  215.893 17.904  230.234 19.102  145.925 6.1348 150.624 6.3408 -4.698257      8.822812  
1 1 1 -3  -12 12 o 93.743  2.7702 88.306  5.1883  90.878  7.5494  86.004  7.1422  95.027  3.9722 92.460  3.8623 2.567360       5.540414  
1 1 1 -3  -12 13 o 36.361  1.0903 13.212  0.7918  13.669  1.1572  12.810  1.0857  36.951  1.5659 35.772  1.5176 1.178902       2.180643  
1 1 1 -3  -12 14 o 68.004  2.0084 46.436  2.7315  46.755  3.8856  46.124  3.8406  68.234  2.8472 67.774  2.8334 0.4603806      4.016835  
1 1 1 -3  -12 15 o 39.570  1.1793 15.661  0.9323  16.135  1.3567  15.238  1.2834  40.136  1.6901 39.005  1.6451 1.130299       2.358594  
1 1 1 -3  -12 16 o 45.612  1.9073 20.883  1.7392  21.283  2.5026  20.508  2.4187  46.034  2.7183 45.191  2.6761 0.8423615      3.814542  
1 1 1 -3  -12 17 o 28.214  1.1924 7.9712  0.6727  8.1485  0.9657  7.8040  0.9375  28.518  1.6932 27.910  1.6795 0.6089249      2.384846  
1 1 1 -3  -12 18 o 26.266  0.9983 6.6479  0.4831  7.5862  0.9004  6.2687  0.5724  27.510  1.6365 25.022  1.1438 2.487085       1.996563  
1 1 1 -3  -12 19 o 56.165  1.6715 31.730  1.8771  31.234  2.6196  32.253  2.6912  55.715  2.3509 56.614  2.3768 -0.8985062     3.343042  
1 1 1 -3  -12 20 o 56.531  1.6869 32.228  1.9063  31.585  2.6457  32.922  2.7491  55.950  2.3643 57.112  2.4067 -1.162384      3.373775  
1 1 1 -3  -12 21 o 11.006  0.7878 1.2130  0.1734  1.2130  0.1734  ?       ?       11.006  0.7878 ?       ?      ?              ?         
1 1 1 -3  -12 22 o 18.929  0.7194 3.5943  0.2722  3.5679  0.3904  3.6192  0.3797  18.860  1.0351 18.997  0.9993 -0.1370163     1.438731  
1 1 1 -3  -12 23 o 23.862  0.8072 5.6888  0.3834  6.0393  0.5770  5.4118  0.5130  24.513  1.1770 23.211  1.1051 1.301558       1.614468  
1 1 1 -3  -12 24 o 5.7138  0.8866 0.3277  0.1013  0.3277  0.1013  ?       ?       5.7138  0.8866 ?       ?      ?              ?         
1 1 1 -3  -12 25 o 11.333  0.9094 0.0000  0.0000  ?       ?       1.2910  0.2061  ?       ?      11.333  0.9094 ?              ?         
1 1 1 -3  -12 26 o 17.078  0.7045 2.9190  0.2393  3.1081  0.3620  2.7722  0.3189  17.561  1.0306 16.594  0.9608 0.9674759      1.409001  
1 1 1 -3  -12 27 o 10.256  0.6558 1.0573  0.1311  1.4032  0.1936  0.7643  0.1782  11.810  0.8198 8.7020  1.0239 3.108294       1.311671  
1 1 1 -3  -12 28 o 19.922  1.0787 0.0000  0.0000  ?       ?       4.0223  0.4298  ?       ?      19.922  1.0787 ?              ?         
1 1 1 -3  -12 29 o 6.7111  2.0093 0.1921  0.4566  0.1617  0.7405  0.2107  0.5800  6.9452  2.9775 6.4770  2.6987 0.4681845      4.018564  
1 1 1 -3  -12 30 o 9.3928  1.4485 0.6441  0.1335  0.6032  0.1369  1.4538  0.6093  7.7086  0.8878 11.077  2.7576 -3.368392      2.897029  
1 1 1 -3  -12 31 o 3.0703  1.2513 0.0440  0.1213  0.0440  0.1213  ?       ?       3.0703  1.2513 ?       ?      ?              ?         
1 1 1 -3  -12 32 f 2.7071  1.1987 -0.0329 0.1287  -0.0329 0.1287  ?       ?       2.7071  1.1987 ?       ?      ?              ?         
1 1 1 -3  -12 34 o 9.4197  1.2971 0.0000  0.0000  ?       ?       0.9534  0.2444  ?       ?      9.4197  1.2971 ?              ?         
1 1 1 -3  -12 35 o 2.3173  0.8118 -0.3030 0.1211  -0.2289 0.1385  -0.5435 0.2495  2.0962  1.0216 2.5383  1.2620 -0.4421144     1.623654  
1 1 1 -3  -11 1  o 183.563 5.4474 340.692 19.999  341.673 28.347  339.719 28.218  183.825 7.7104 183.302 7.6972 0.5230560      10.89479  
1 1 1 -3  -11 2  o 52.132  1.5369 27.159  1.6005  28.015  2.3323  26.396  2.2004  52.907  2.2041 51.357  2.1423 1.550034       3.073715  
1 1 1 -3  -11 3  o 16.769  0.7937 2.8122  0.2662  2.8122  0.2662  ?       ?       16.769  0.7937 ?       ?      ?              ?         
1 1 1 -3  -11 4  o 104.372 3.0888 109.147 6.4421  106.364 8.8879  112.227 9.3508  102.976 4.3155 105.768 4.4204 -2.791870      6.177698  
1 1 1 -3  -11 5  o 269.977 11.705 760.792 63.104  736.433 86.407  788.633 92.377  265.556 16.269 274.397 16.833 -8.840424      23.40983  
1 1 1 -3  -11 6  o 17.342  0.7849 3.0055  0.2721  2.8939  0.3786  3.1247  0.3914  17.010  1.1130 17.675  1.1071 -0.6651287     1.569857  
1 1 1 -3  -11 7  o 30.190  1.2710 9.0065  0.7600  9.9154  1.1779  8.3583  0.9948  31.478  1.8710 28.903  1.7209 2.575657       2.542060  
1 1 1 -3  -11 8  o 121.867 5.1083 150.124 12.450  148.933 17.475  151.353 17.741  121.381 7.1984 122.354 7.2500 -0.9728775     10.21661  
1 1 1 -3  -11 9  o 64.682  2.6958 41.977  3.4873  41.912  4.9238  42.042  4.9399  64.632  3.8091 64.731  3.8157 -0.9907532E-01 5.391570  
1 1 1 -3  -11 10 o 60.402  2.1861 36.436  2.4801  36.179  3.0209  36.967  4.3437  60.102  2.5131 60.703  3.5778 -0.6014481     4.372274  
1 1 1 -3  -11 11 o 81.860  2.4095 67.233  3.9445  66.776  5.5396  67.703  5.6179  81.579  3.3952 82.141  3.4197 -0.5622940     4.818913  
1 1 1 -3  -11 12 f 101.191 2.9872 103.032 6.0454  103.505 8.5854  102.567 8.5141  101.420 4.2326 100.962 4.2165 0.4580307      5.974447  
1 1 1 -3  -11 13 o 101.763 3.0066 104.226 6.1167  106.130 8.8024  102.448 8.5060  102.655 4.2874 100.870 4.2163 1.785080       6.013204  
1 1 1 -3  -11 14 o 101.688 3.0097 104.201 6.1185  106.029 8.8077  102.496 8.5059  102.542 4.2947 100.834 4.2177 1.708061       6.019448  
1 1 1 -3  -11 15 o 13.546  0.5604 1.8124  0.1502  1.6878  0.1960  1.9895  0.2337  12.990  0.7545 14.103  0.8287 -1.112778      1.120714  
1 1 1 -3  -11 16 o 63.543  1.8808 40.425  2.3847  42.177  3.5194  38.939  3.2426  64.806  2.7153 62.280  2.6032 2.526821       3.761603  
1 1 1 -3  -11 17 o 33.698  1.0257 11.332  0.6896  11.872  1.0197  10.877  0.9360  34.434  1.4806 32.961  1.4199 1.472748       2.051442  
1 1 1 -3  -11 18 o 29.502  0.9255 8.7122  0.5460  8.8113  0.7824  8.6181  0.7622  29.665  1.3188 29.339  1.2990 0.3263912      1.851081  
1 1 1 -3  -11 19 o 14.304  0.7132 1.8012  0.1906  2.8528  0.3553  1.3764  0.2258  16.881  1.0524 11.727  0.9628 5.154492       1.426392  
1 1 1 -3  -11 20 o 58.897  2.4836 35.184  2.9231  36.120  4.2397  34.337  4.0355  59.631  3.5549 58.162  3.4692 1.468929       4.967147  
1 1 1 -3  -11 21 o 8.2229  0.6172 0.6399  0.0980  0.5444  0.1207  0.8243  0.1676  7.3738  0.8184 9.0719  0.9240 -1.698127      1.234329  
1 1 1 -3  -11 22 f 22.580  1.1451 0.0000  0.0000  ?       ?       5.1152  0.5171  ?       ?      22.580  1.1451 ?              ?         
1 1 1 -3  -11 23 o 23.146  0.8006 5.3852  0.3702  5.1948  0.5297  5.5670  0.5176  22.743  1.1645 23.549  1.0990 -0.8062286     1.601244  
1 1 1 -3  -11 24 o 20.027  0.7189 4.0200  0.2876  4.2143  0.4194  3.8474  0.3952  20.482  1.0238 19.572  1.0096 0.9106331      1.437832  
1 1 1 -3  -11 25 o 33.279  1.0642 11.188  0.7077  10.587  0.9785  11.847  1.0247  32.342  1.5127 34.216  1.4974 -1.873322      2.128486  
1 1 1 -3  -11 26 o 17.351  0.6718 3.0291  0.2329  3.0169  0.3367  3.0404  0.3225  17.315  0.9723 17.387  0.9273 -0.7211876E-01 1.343632  
1 1 1 -3  -11 27 f 19.878  1.0819 0.0000  0.0000  ?       ?       3.9879  0.4301  ?       ?      19.878  1.0819 ?              ?         
1 1 1 -3  -11 28 o 13.261  0.9771 0.0000  0.0000  ?       ?       1.7758  0.2592  ?       ?      13.261  0.9771 ?              ?         
1 1 1 -3  -11 29 o 4.2017  0.9650 0.1791  0.0973  0.2392  0.1214  0.0714  0.1625  4.7508  1.2575 3.6527  1.4641 1.098144       1.930044  
1 1 1 -3  -11 30 o 9.9755  3.7139 1.1642  0.9907  1.1642  0.9907  ?       ?       9.9755  3.7139 ?       ?      ?              ?         
1 1 1 -3  -11 31 o 16.637  1.8497 2.8439  0.5614  4.9109  1.0391  1.9920  0.6671  20.488  2.5360 12.786  2.6933 7.701624       3.699357  
1 1 1 -3  -11 32 o 9.3568  0.8852 0.8954  0.1657  0.8954  0.1657  ?       ?       9.3568  0.8852 ?       ?      ?              ?         
1 1 1 -3  -11 33 o 3.3437  1.4818 0.0000  0.0000  ?       ?       -0.0385 0.1973  ?       ?      3.3437  1.4818 ?              ?         
1 1 1 -3  -11 35 o 3.8008  1.0636 0.0443  0.1143  -0.0382 0.1344  0.2600  0.2174  2.7075  1.2099 4.8940  1.7497 -2.186511      2.127252  
1 1 1 -3  -10 1  o 207.586 6.1444 434.546 25.490  424.263 35.221  445.856 36.938  205.032 8.5890 210.140 8.7889 -5.107574      12.28887  
1 1 1 -3  -10 2  o 133.201 3.9255 178.055 10.457  179.677 14.902  176.482 14.677  133.797 5.5689 132.605 5.5340 1.191803       7.850945  
1 1 1 -3  -10 3  o 149.946 4.4579 225.697 13.356  222.016 18.429  229.770 19.384  148.671 6.1979 151.221 6.4092 -2.550797      8.915809  
1 1 1 -3  -10 4  o 151.812 4.4791 231.455 13.596  228.241 18.949  234.865 19.518  150.732 6.2857 152.893 6.3828 -2.160568      8.958273  
1 1 1 -3  -10 5  o 378.156 11.433 1473.69 86.452  1454.63 120.686 1493.79 123.900 375.721 16.061 380.591 16.277 -4.870087      22.86682  
1 1 1 -3  -10 6  o 128.831 3.8030 166.533 9.7972  168.187 14.014  164.953 13.702  129.454 5.4128 128.209 5.3435 1.244614       7.606028  
1 1 1 -3  -10 7  o 105.629 3.1071 111.803 6.5615  109.920 9.1288  113.816 9.4377  104.711 4.3590 106.546 4.4289 -1.835060      6.214224  
1 1 1 -3  -10 8  o 226.185 6.7192 518.167 30.382  527.977 43.766  509.041 42.210  228.223 9.5883 224.147 9.4157 4.076202       13.43845  
1 1 1 -3  -10 9  o 69.298  2.0398 48.091  2.8270  48.196  4.0066  47.988  3.9894  69.373  2.8877 69.223  2.8816 0.1501160      4.079501  
1 1 1 -3  -10 10 f 175.158 5.1945 310.166 18.195  307.455 25.508  312.974 25.962  174.388 7.3136 175.929 7.3785 -1.541290      10.38900  
1 1 1 -3  -10 12 o 17.726  0.9217 3.1284  0.3249  3.2788  0.4907  3.0109  0.4336  18.103  1.3553 17.348  1.2496 0.7545414      1.843432  
1 1 1 -3  -10 13 o 132.935 5.6366 180.454 14.980  183.624 21.557  177.493 20.831  134.039 8.0415 131.831 7.9007 2.207565       11.27326  
1 1 1 -3  -10 14 o 97.989  4.1229 97.119  8.0700  100.283 11.771  94.313  11.085  99.473  5.9167 96.504  5.7434 2.969376       8.245829  
1 1 1 -3  -10 15 o 119.449 3.5479 144.257 8.4723  146.932 12.201  141.766 11.774  120.506 5.0625 118.393 4.9722 2.112762       7.095897  
1 1 1 -3  -10 16 o 90.943  2.6962 83.282  4.9012  85.026  7.0760  81.674  6.7954  91.851  3.8519 90.036  3.7737 1.814949       5.392388  
1 1 1 -3  -10 17 o 73.036  2.1612 53.631  3.1566  53.131  4.4250  54.149  4.5043  72.691  3.0437 73.381  3.0691 -0.6898804     4.322454  
1 1 1 -3  -10 18 o 78.852  2.3371 62.405  3.6778  60.111  5.0076  65.092  5.4191  77.292  3.2394 80.411  3.3696 -3.118629      4.674159  
1 1 1 -3  -10 19 o 34.612  1.0598 12.003  0.7336  11.977  1.0433  12.028  1.0316  34.574  1.5088 34.649  1.4887 -0.7521820E-01 2.119578  
1 1 1 -3  -10 20 o 13.571  0.6228 1.8368  0.1685  1.7688  0.2277  1.9192  0.2505  13.294  0.8564 13.848  0.9046 -0.5532112     1.245628  
1 1 1 -3  -10 21 o 32.634  1.3741 10.682  0.8950  11.174  1.3191  10.262  1.2182  33.325  1.9791 31.944  1.9069 1.381378       2.748295  
1 1 1 -3  -10 22 o 24.745  1.0554 6.1354  0.5214  6.4268  0.7655  5.8831  0.7121  25.290  1.5134 24.200  1.4714 1.090334       2.110782  
1 1 1 -3  -10 23 o 32.110  1.0146 10.369  0.6509  10.424  0.9440  10.319  0.8986  32.187  1.4665 32.032  1.4027 0.1551323      2.029299  
1 1 1 -3  -10 24 o 37.284  1.1617 14.044  0.8659  14.067  1.2435  14.023  1.2065  37.308  1.6666 37.260  1.6190 0.4797745E-01  2.323501  
1 1 1 -3  -10 25 o 20.330  0.7709 4.1326  0.3110  4.3458  0.4749  3.9725  0.4116  20.781  1.1426 19.880  1.0352 0.9012985      1.541799  
1 1 1 -3  -10 26 o 13.625  0.6443 1.7662  0.1702  2.3045  0.2872  1.4750  0.2113  15.136  0.9489 12.115  0.8719 3.021329       1.288631  
1 1 1 -3  -10 27 o 5.9433  1.2955 0.0000  0.0000  ?       ?       0.3718  0.1497  ?       ?      5.9433  1.2955 ?              ?         
1 1 1 -3  -10 28 o 14.114  0.9494 2.0097  0.2680  2.0097  0.2680  ?       ?       14.114  0.9494 ?       ?      ?              ?         
1 1 1 -3  -10 30 o 7.7975  0.7324 0.5588  0.1086  0.4115  0.1319  0.8677  0.1910  6.3597  1.0373 9.2352  1.0343 -2.875479      1.464804  
1 1 1 -3  -10 31 o 16.967  0.7441 2.9391  0.2514  3.1819  0.3780  2.7466  0.3365  17.581  1.0751 16.354  1.0289 1.227076       1.488104  
1 1 1 -3  -10 32 o 4.4225  1.5787 -1.9121 0.5771  -2.9335 1.1222  -1.5450 0.6729  4.8138  2.4319 4.0313  2.0136 0.7824607      3.157344  
1 1 1 -3  -10 33 o 11.761  2.4987 1.6779  0.6000  3.4192  1.1658  1.0504  0.6998  14.788  3.8895 8.7346  3.1377 6.053463       4.997303  
1 1 1 -3  -10 34 o 7.4370  0.9537 0.6351  0.1297  0.7189  0.1629  0.4903  0.2141  8.3257  0.9784 6.5482  1.6374 1.777486       1.907490  
1 1 1 -3  -10 35 o 6.0959  0.9157 0.4588  0.1290  0.7696  0.1692  0.0274  0.1994  8.5927  0.9848 3.5991  1.5442 4.993521       1.831459  
1 1 1 -3  -9  1  o 208.440 6.1544 437.473 25.656  437.795 36.269  437.150 36.298  208.518 8.6968 208.362 8.7104 0.1559296      12.30873  
1 1 1 -3  -9  2  o 360.709 10.790 1326.89 77.843  1324.17 109.821 1329.63 110.355 360.348 15.238 361.069 15.282 -0.7214966     21.58082  
1 1 1 -3  -9  3  o 184.832 5.4677 343.170 20.204  338.542 28.113  348.114 29.056  183.552 7.6581 186.111 7.8062 -2.559494      10.93536  
1 1 1 -3  -9  4  o 437.122 13.189 1965.50 115.290 1984.68 164.641 1947.04 161.495 439.153 18.745 435.090 18.559 4.063232       26.37830  
1 1 1 -3  -9  5  o 143.958 4.2341 207.708 12.183  212.426 17.619  203.385 16.863  145.518 6.0540 142.398 5.9213 3.120529       8.468300  
1 1 1 -3  -9  6  o 18.078  0.5817 3.2218  0.2083  2.9546  0.2724  3.5979  0.3232  17.188  0.7923 18.968  0.8519 -1.779236      1.163357  
1 1 1 -3  -9  7  o 80.971  2.3791 65.573  3.8498  67.267  5.5786  64.033  5.3194  81.967  3.4029 79.975  3.3256 1.992058       4.758144  
1 1 1 -3  -9  8  o 133.706 3.9384 179.351 10.529  181.665 15.090  177.155 14.699  134.543 5.6077 132.869 5.5314 1.673950       7.876724  
1 1 1 -3  -9  9  o 194.928 5.7622 383.090 22.460  378.302 31.378  388.122 32.163  193.689 8.1000 196.167 8.1978 -2.478012      11.52448  
1 1 1 -3  -9  10 o 115.038 3.3945 132.732 7.8069  130.276 10.859  135.359 11.232  113.940 4.7652 116.136 4.8355 -2.195587      6.788921  
1 1 1 -3  -9  11 o 90.180  2.6545 81.508  4.7860  82.863  6.8783  80.237  6.6637  90.905  3.7832 89.456  3.7245 1.448235       5.308970  
1 1 1 -3  -9  12 o 100.220 2.9530 100.813 5.9177  99.449  8.2625  102.249 8.4796  99.527  4.1509 100.914 4.2014 -1.386627      5.906092  
1 1 1 -3  -9  13 o 135.702 4.0204 185.752 10.911  186.643 15.505  184.877 15.358  136.021 5.6994 135.382 5.6721 0.6392059      8.040840  
1 1 1 -3  -9  14 o 42.414  1.2597 17.964  1.0665  18.697  1.5681  17.334  1.4547  43.215  1.8143 41.612  1.7479 1.602573       2.519342  
1 1 1 -3  -9  15 f 47.387  2.0085 22.076  1.8736  25.035  2.9851  20.153  2.4066  49.946  2.9884 44.828  2.6843 5.117378       4.016925  
1 1 1 -3  -9  16 o 30.460  1.3809 9.0953  0.8277  10.399  1.3215  8.2534  1.0617  32.215  2.0511 28.705  1.8494 3.510376       2.761722  
1 1 1 -3  -9  17 o 38.895  1.1686 15.149  0.9089  15.284  1.2992  15.019  1.2721  39.065  1.6629 38.726  1.6425 0.3390884      2.337271  
1 1 1 -3  -9  18 o 73.192  2.1699 53.852  3.1755  53.157  4.4294  54.587  4.5548  72.709  3.0460 73.675  3.0911 -0.9654388     4.339712  
1 1 1 -3  -9  19 o 47.249  1.4182 22.321  1.3376  21.351  1.8234  23.450  1.9681  46.144  1.9758 48.355  2.0350 -2.210854      2.836388  
1 1 1 -3  -9  20 o 56.956  1.6971 32.587  1.9313  33.388  2.8045  31.865  2.6636  57.616  2.4338 56.295  2.3657 1.320148       3.394108  
1 1 1 -3  -9  21 o 64.823  1.9346 42.428  2.5079  42.609  3.5702  42.251  3.5237  64.957  2.7482 64.689  2.7236 0.2681198      3.869136  
1 1 1 -3  -9  22 o 44.261  1.8830 0.0000  0.0000  ?       ?       19.721  1.6668  ?       ?      44.261  1.8830 ?              ?         
1 1 1 -3  -9  23 o 69.365  3.0197 50.451  4.1879  51.182  6.0138  49.763  5.8355  69.826  4.3063 68.905  4.2345 0.9213791      6.039422  
1 1 1 -3  -9  24 o 23.848  0.9275 5.6572  0.4253  5.9541  0.7147  5.4945  0.5292  24.308  1.4700 23.387  1.1314 0.9209862      1.854966  
1 1 1 -3  -9  25 o 25.607  1.1858 0.0000  0.0000  ?       ?       6.6008  0.6073  ?       ?      25.607  1.1858 ?              ?         
1 1 1 -3  -9  26 o 32.415  1.0548 10.621  0.6802  10.985  1.0226  10.333  0.9110  32.891  1.5545 31.939  1.4261 0.9524231      2.109594  
1 1 1 -3  -9  27 o 20.457  0.7636 4.1614  0.3080  4.5772  0.4863  3.8828  0.3980  21.288  1.1421 19.627  1.0140 1.660410       1.527284  
1 1 1 -3  -9  28 o 15.054  0.6919 2.2443  0.2061  2.5868  0.3216  2.0058  0.2684  16.007  1.0047 14.102  0.9515 1.904726       1.383742  
1 1 1 -3  -9  29 o 13.284  0.9656 0.0000  0.0000  ?       ?       1.7856  0.2566  ?       ?      13.284  0.9656 ?              ?         
1 1 1 -3  -9  30 o 12.998  0.9058 1.7120  0.2355  1.7120  0.2355  ?       ?       12.998  0.9058 ?       ?      ?              ?         
1 1 1 -3  -9  31 o 13.357  1.0612 0.0000  0.0000  ?       ?       1.8335  0.2835  ?       ?      13.357  1.0612 ?              ?         
1 1 1 -3  -9  32 o 15.712  0.7512 2.5377  0.2354  2.6169  0.3482  2.4711  0.3194  15.923  1.0934 15.501  1.0302 0.4228106      1.502313  
1 1 1 -3  -9  33 o 13.941  4.0619 3.1876  1.2013  3.1876  1.2013  ?       ?       13.941  4.0619 ?       ?      ?              ?         
1 1 1 -3  -9  34 o 4.4145  2.1882 0.0000  0.0000  ?       ?       -1.2199 0.7265  ?       ?      4.4145  2.1882 ?              ?         
1 1 1 -3  -9  36 o 2.0935  1.0558 0.0000  0.0000  ?       ?       -0.6021 0.2046  ?       ?      2.0935  1.0558 ?              ?         
1 1 1 -3  -8  1  o 197.831 5.8291 392.763 23.050  385.452 31.957  400.691 33.280  195.922 8.1555 199.740 8.3308 -3.817505      11.65820  
1 1 1 -3  -8  2  o 462.431 13.889 2186.28 128.373 2237.35 185.631 2139.47 177.721 467.489 19.854 457.374 19.428 10.11526       27.77848  
1 1 1 -3  -8  3  o 353.791 10.511 1268.05 74.367  1259.69 104.481 1276.62 105.874 352.626 14.815 354.957 14.914 -2.330231      21.02122  
1 1 1 -3  -8  4  o 365.032 10.853 1350.92 79.218  1368.93 113.486 1333.81 110.632 367.371 15.446 362.692 15.251 4.679016       21.70658  
1 1 1 -3  -8  5  o 151.466 4.4569 229.970 13.501  231.359 19.201  228.612 18.987  151.917 6.3196 151.015 6.2863 0.9025269      8.913809  
1 1 1 -3  -8  6  o 235.069 6.9445 555.849 32.636  564.979 46.933  547.301 45.414  236.925 9.9046 233.214 9.7366 3.710648       13.88896  
1 1 1 -3  -8  7  f 41.065  1.2134 16.866  0.9965  16.945  1.4161  16.789  1.4025  41.160  1.7203 40.970  1.7116 0.1901588      2.426723  
1 1 1 -3  -8  8  o 183.277 5.4037 337.513 19.803  333.190 27.648  342.068 28.378  182.078 7.5922 184.476 7.6915 -2.397705      10.80746  
1 1 1 -3  -8  9  o 110.507 3.2717 122.211 7.2242  118.413 9.9568  126.432 10.498  108.700 4.5800 112.315 4.6734 -3.615265      6.543429  
1 1 1 -3  -8  10 o 197.959 5.8541 395.055 23.175  391.335 32.477  398.914 33.079  197.017 8.2423 198.901 8.3155 -1.884155      11.70823  
1 1 1 -3  -8  11 o 31.715  0.9553 10.060  0.6059  9.9599  0.8499  10.163  0.8641  31.555  1.3467 31.875  1.3554 -0.3200741     1.910672  
1 1 1 -3  -8  12 o 110.958 3.2800 123.528 7.2739  126.069 10.523  121.202 10.066  112.044 4.6957 109.871 4.5809 2.172714       6.560074  
1 1 1 -3  -8  13 o 26.742  0.8442 7.1248  0.4495  7.4489  0.6739  6.8651  0.6033  27.288  1.2348 26.197  1.1515 1.090591       1.688383  
1 1 1 -3  -8  14 o 147.034 4.3617 218.514 12.824  221.211 18.367  215.949 17.912  147.908 6.2090 146.160 6.1275 1.748672       8.723425  
1 1 1 -3  -8  15 o 88.169  3.1942 78.707  5.3466  79.584  6.6164  77.056  9.0763  88.986  3.7177 87.352  5.1953 1.633652       6.388399  
1 1 1 -3  -8  16 o 26.621  0.8549 7.0791  0.4540  7.2566  0.6693  6.9278  0.6179  26.929  1.2428 26.313  1.1742 0.6162796      1.709731  
1 1 1 -3  -8  17 o 63.282  2.6681 40.221  3.3685  41.993  4.9787  38.726  4.5745  64.553  3.8563 62.011  3.6884 2.542000       5.336237  
1 1 1 -3  -8  18 o 16.715  1.6988 2.7515  0.4922  1.0093  0.6283  5.5192  0.7919  9.9560  2.9492 23.473  1.6869 -13.51721      3.397566  
1 1 1 -3  -8  19 o 99.405  2.9532 99.436  5.8523  94.986  7.9029  104.839 8.7083  96.978  4.0746 101.833 4.2758 -4.855019      5.906337  
1 1 1 -3  -8  20 o 30.700  0.9756 9.2922  0.5931  8.4306  0.7752  10.509  0.9212  29.012  1.3360 32.388  1.4221 -3.375813      1.951182  
1 1 1 -3  -8  21 o 40.020  1.2222 16.027  0.9766  15.340  1.3347  16.819  1.4327  39.101  1.7068 40.939  1.7498 -1.837742      2.444379  
1 1 1 -3  -8  22 o 14.099  0.7035 1.9933  0.1973  2.2609  0.2826  1.7386  0.2757  15.025  0.9404 13.173  1.0465 1.851468       1.406929  
1 1 1 -3  -8  23 o 31.636  1.0112 10.037  0.6381  10.336  0.9428  9.7846  0.8668  32.065  1.4701 31.206  1.3888 0.8585682      2.022345  
1 1 1 -3  -8  24 o 28.386  1.0865 8.1926  0.6098  8.7240  0.8202  7.5362  0.9117  29.444  1.3929 27.329  1.6680 2.114939       2.173057  
1 1 1 -3  -8  25 o 43.363  1.8648 19.394  1.6170  19.185  2.2590  19.613  2.3155  43.134  2.6186 43.593  2.6558 -0.4591751     3.729660  
1 1 1 -3  -8  26 o 17.729  0.7384 3.1486  0.2611  2.8587  0.3566  3.4839  0.3835  16.852  1.0579 18.607  1.0304 -1.754829      1.476808  
1 1 1 -3  -8  27 o 15.616  0.9874 0.0000  0.0000  ?       ?       2.4555  0.3084  ?       ?      15.616  0.9874 ?              ?         
1 1 1 -3  -8  28 o 11.477  0.6993 1.3341  0.1579  1.6526  0.2279  1.0401  0.2190  12.809  0.8896 10.145  1.0793 2.664251       1.398687  
1 1 1 -3  -8  29 o 5.3702  1.3977 0.3061  0.1516  0.3061  0.1516  ?       ?       5.3702  1.3977 ?       ?      ?              ?         
1 1 1 -3  -8  30 o 4.6269  0.9630 0.1931  0.1234  0.4101  0.1594  -0.1318 0.1950  6.2032  1.3236 3.0506  1.3990 3.152628       1.925923  
1 1 1 -3  -8  31 o 5.9741  0.9727 0.3926  0.1278  0.6321  0.1762  0.1272  0.1855  7.8364  1.1244 4.1119  1.5876 3.724550       1.945411  
1 1 1 -3  -8  32 o 8.9766  0.7898 0.8155  0.1401  0.7205  0.1816  0.9550  0.2201  8.3532  1.0868 9.5999  1.1462 -1.246653      1.579517  
1 1 1 -3  -8  33 o 3.7679  0.9784 0.0583  0.1208  0.2594  0.1588  -0.2175 0.1860  4.8782  1.4903 2.6577  1.2680 2.220461       1.956716  
1 1 1 -3  -8  34 o 5.9141  1.6479 0.3715  0.2057  -1.5982 1.2562  0.4257  0.2085  5.7271  2.8451 6.1010  1.6635 -0.3739491     3.295775  
1 1 1 -3  -8  35 o 6.6569  1.6829 0.5716  0.2942  0.7026  0.3205  -0.1292 0.7412  7.5966  2.0586 5.7172  2.6629 1.879422       3.365828  
1 1 1 -3  -8  36 o 6.9528  1.6257 0.4907  0.1422  0.4808  0.1446  0.7810  0.7827  6.7282  1.0749 7.1773  3.0687 -0.4491582     3.251490  
1 1 1 -3  -7  1  o 117.674 4.8988 137.873 11.464  130.134 15.264  147.884 17.362  113.925 6.6993 121.424 7.1494 -7.498596      9.797651  
1 1 1 -3  -7  2  o 184.671 7.7140 341.780 28.377  362.246 42.485  325.296 38.129  189.601 11.204 179.742 10.607 9.858948       15.42808  
1 1 1 -3  -7  3  o 171.918 7.1752 297.022 24.644  288.990 33.909  306.014 35.878  169.474 10.004 174.363 10.288 -4.889191      14.35037  
1 1 1 -3  -7  4  o 262.971 11.061 700.038 58.055  728.527 85.439  675.602 79.129  267.853 15.949 258.089 15.330 9.763336       22.12169  
1 1 1 -3  -7  5  f 206.642 8.6390 430.737 35.703  431.953 50.602  429.532 50.384  206.931 12.227 206.353 12.208 0.5778351      17.27804  
1 1 1 -3  -7  6  o 330.988 9.8196 1107.48 64.997  1098.46 91.173  1116.79 92.686  329.634 13.829 332.342 13.944 -2.708069      19.63918  
1 1 1 -3  -7  7  o 297.744 8.8193 894.570 52.515  900.154 74.742  889.125 73.803  298.653 12.513 296.835 12.432 1.817719       17.63867  
1 1 1 -3  -7  8  o 48.146  1.4299 23.186  1.3768  23.072  1.9387  23.301  1.9557  48.027  2.0183 48.265  2.0260 -0.2378654     2.859790  
1 1 1 -3  -7  9  o 236.057 6.9755 561.571 32.932  561.664 46.611  561.479 46.536  236.075 9.8721 236.039 9.8577 0.3616333E-01  13.95103  
1 1 1 -3  -7  10 o 149.785 4.4246 225.139 13.251  221.340 18.460  229.178 19.032  148.486 6.2161 151.084 6.2985 -2.598206      8.849290  
1 1 1 -3  -7  11 o 217.706 6.4504 478.727 28.085  477.268 39.600  480.204 39.838  217.375 9.1088 218.036 9.1356 -0.6611633     12.90074  
1 1 1 -3  -7  12 o 183.468 6.6650 343.097 23.241  335.058 39.307  347.418 28.818  181.407 10.834 185.528 7.7663 -4.121277      13.32994  
1 1 1 -3  -7  13 o 140.551 4.1512 198.668 11.656  193.306 16.031  204.681 16.978  138.557 5.7852 142.546 5.9551 -3.989288      8.302497  
1 1 1 -3  -7  14 o 94.173  2.7772 89.002  5.2295  90.180  7.4923  87.884  7.3026  94.778  3.9525 93.568  3.9023 1.209969       5.554317  
1 1 1 -3  -7  15 o 99.167  4.1433 98.905  8.2175  98.905  8.2175  ?       ?       99.167  4.1433 ?       ?      ?              ?         
1 1 1 -3  -7  16 o 67.494  1.9967 45.684  2.6945  46.236  3.8656  45.162  3.7579  67.888  2.8470 67.099  2.8002 0.7894592      3.993373  
1 1 1 -3  -7  17 o 106.576 3.1611 114.611 6.7340  117.176 9.7260  112.250 9.3328  107.710 4.5149 105.442 4.4256 2.267807       6.322186  
1 1 1 -3  -7  18 o 59.438  1.7669 35.406  2.0984  34.433  2.8923  36.488  3.0491  58.579  2.4687 60.297  2.5284 -1.717476      3.533789  
1 1 1 -3  -7  19 o 59.163  2.5146 35.221  2.9725  36.088  4.3195  34.442  4.0969  59.847  3.6088 58.479  3.5028 1.367962       5.029230  
1 1 1 -3  -7  20 o 39.324  2.4414 0.0000  0.0000  ?       ?       15.539  1.9201  ?       ?      39.324  2.4414 ?              ?         
1 1 1 -3  -7  21 o 47.343  1.4309 22.500  1.3544  22.070  1.8859  22.958  1.9464  46.877  2.0116 47.808  2.0356 -0.9311371     2.861821  
1 1 1 -3  -7  24 o 12.917  0.7435 1.6093  0.1882  1.3450  0.2391  2.0395  0.3051  11.579  1.0326 14.256  1.0700 -2.677320      1.487041  
1 1 1 -3  -7  25 o 6.8101  0.8668 0.4577  0.1523  1.1323  0.2144  -0.2286 0.2163  10.618  1.0098 3.0024  1.4091 7.615426       1.733605  
1 1 1 -3  -7  26 o 13.649  0.7642 1.7851  0.2015  1.5523  0.2489  2.2283  0.3434  12.424  1.0016 14.873  1.1543 -2.448359      1.528322  
1 1 1 -3  -7  27 o 25.035  1.3425 6.3453  0.6722  6.3453  0.6722  ?       ?       25.035  1.3425 ?       ?      ?              ?         
1 1 1 -3  -7  29 o 9.8979  1.0035 0.9912  0.1986  0.9912  0.1986  ?       ?       9.8979  1.0035 ?       ?      ?              ?         
1 1 1 -3  -7  30 o 8.0759  1.1064 0.6650  0.1787  0.6650  0.1787  ?       ?       8.0759  1.1064 ?       ?      ?              ?         
1 1 1 -3  -7  31 o 15.199  1.0765 0.0000  0.0000  ?       ?       2.3693  0.3272  ?       ?      15.199  1.0765 ?              ?         
1 1 1 -3  -7  33 o 3.8860  1.0631 0.1172  0.1200  0.1791  0.1433  -0.0281 0.2195  4.1977  1.4270 3.5744  1.5762 0.6233447      2.126180  
1 1 1 -3  -7  34 o 6.1448  1.0693 0.4336  0.1283  0.4657  0.1614  0.3784  0.2115  6.5278  1.2821 5.7619  1.7118 0.7658391      2.138682  
1 1 1 -3  -7  35 o 7.6499  2.1785 0.7270  0.3494  0.7270  0.3494  ?       ?       7.6499  2.1785 ?       ?      ?              ?         
1 1 1 -3  -7  36 o 5.0216  1.6704 -0.4332 0.3192  -0.6993 0.3547  0.6992  0.7317  3.0539  1.5164 6.9894  2.9769 -3.935448      3.340891  
1 1 1 -3  -6  1  o 307.409 9.1537 958.411 56.249  978.443 81.145  939.880 78.043  310.456 13.069 304.362 12.821 6.093994       18.30740  
1 1 1 -3  -6  2  o 125.360 3.6898 157.447 9.2457  154.343 12.813  160.820 13.355  124.075 5.1633 126.645 5.2726 -2.569832      7.379673  
1 1 1 -3  -6  3  o 228.399 6.7703 525.653 30.897  540.705 44.898  512.112 42.583  231.475 9.6982 225.323 9.4494 6.151764       13.54058  
1 1 1 -3  -6  4  o 89.962  2.6432 81.033  4.7557  80.880  6.7141  81.187  6.7370  89.877  3.7352 90.047  3.7408 -0.1699677     5.286354  
1 1 1 -3  -6  5  o 208.371 6.1522 436.683 25.635  431.729 35.881  441.848 36.637  207.170 8.6598 209.572 8.7409 -2.402100      12.30432  
1 1 1 -3  -6  6  o 280.104 8.3044 791.864 46.521  793.088 65.992  790.654 65.591  280.313 11.771 279.895 11.717 0.4186707      16.60878  
1 1 1 -3  -6  7  o 87.427  3.6429 73.761  6.1851  65.753  7.7137  88.182  10.351  81.034  4.7595 93.820  5.5164 -12.78661      7.285889  
1 1 1 -3  -6  8  o 172.543 7.1978 298.945 24.803  309.160 36.257  289.959 34.006  175.292 10.342 169.794 10.014 5.498505       14.39557  
1 1 1 -3  -6  9  o 73.743  2.6120 55.342  3.7764  48.794  5.7306  60.368  5.0207  69.815  4.1041 77.671  3.2320 -7.855545      5.223966  
1 1 1 -3  -6  10 o 79.172  2.3317 62.729  3.6917  63.257  5.2724  62.221  5.1708  79.499  3.3160 78.846  3.2791 0.6528015      4.663486  
1 1 1 -3  -6  11 o 210.002 6.2091 444.453 26.071  450.751 37.393  438.494 36.370  211.438 8.8425 208.567 8.7190 2.870667       12.41812  
1 1 1 -3  -6  12 o 146.031 6.0890 0.0000  0.0000  ?       ?       214.280 17.784  ?       ?      146.031 6.0890 ?              ?         
1 1 1 -3  -6  13 o 87.593  2.5805 76.798  4.5156  74.748  6.2127  79.094  6.5748  86.358  3.5970 88.827  3.7009 -2.469017      5.160921  
1 1 1 -3  -6  14 o 147.301 4.3591 218.773 12.837  215.241 17.860  222.547 18.464  146.083 6.1129 148.520 6.2160 -2.437088      8.718117  
1 1 1 -3  -6  15 o 41.136  1.7575 16.937  1.4460  16.937  1.4460  ?       ?       41.136  1.7575 ?       ?      ?              ?         
1 1 1 -3  -6  16 o 36.797  1.1238 13.515  0.8248  14.048  1.2202  13.067  1.1192  37.462  1.6286 36.132  1.5488 1.330261       2.247519  
1 1 1 -3  -6  17 f 30.950  1.3585 0.0000  0.0000  ?       ?       9.5871  0.8409  ?       ?      30.950  1.3585 ?              ?         
1 1 1 -3  -6  18 o 85.376  2.5308 73.388  4.3209  73.897  6.1626  72.896  6.0600  85.664  3.5970 85.087  3.5610 0.5762787      5.061547  
1 1 1 -3  -6  19 o 19.402  1.1028 0.0000  0.0000  ?       ?       3.7671  0.4279  ?       ?      19.402  1.1028 ?              ?         
1 1 1 -3  -6  20 o 83.452  3.5544 70.848  5.9266  68.859  8.1647  73.062  8.6165  82.235  4.9642 84.670  5.0883 -2.434402      7.108736  
1 1 1 -3  -6  21 o 12.544  1.1610 1.0050  0.2170  0.7766  0.2315  2.6616  0.6234  8.8049  1.3144 16.284  1.9142 -7.478797      2.322043  
1 1 1 -3  -6  22 o 24.636  0.8796 6.0481  0.4320  5.4657  0.5873  6.7349  0.6378  23.351  1.2576 25.922  1.2302 -2.571060      1.759240  
1 1 1 -3  -6  23 o 20.453  0.8115 3.9782  0.3203  5.0380  0.5483  3.4295  0.3946  22.409  1.2234 18.496  1.0666 3.913212       1.623053  
1 1 1 -3  -6  25 o 16.495  0.7786 2.7052  0.2548  2.9617  0.3914  2.5165  0.3357  17.164  1.1402 15.827  1.0606 1.336854       1.557238  
1 1 1 -3  -6  26 o 21.163  0.9334 4.5312  0.3915  4.6090  0.5227  4.4317  0.5911  21.384  1.2221 20.941  1.4112 0.4427567      1.866831  
1 1 1 -3  -6  27 o 28.424  1.7456 8.2453  0.9923  8.2453  0.9923  ?       ?       28.424  1.7456 ?       ?      ?              ?         
1 1 1 -3  -6  29 o 6.4740  1.7477 0.0000  0.0000  ?       ?       0.4485  0.2316  ?       ?      6.4740  1.7477 ?              ?         
1 1 1 -3  -6  30 o 22.361  1.3758 5.1515  0.6153  5.1515  0.6153  ?       ?       22.361  1.3758 ?       ?      ?              ?         
1 1 1 -3  -6  31 f 13.099  1.1441 0.0000  0.0000  ?       ?       1.7644  0.2997  ?       ?      13.099  1.1441 ?              ?         
1 1 1 -3  -6  32 o 15.698  0.7066 2.5373  0.2157  2.5482  0.2754  2.5199  0.3471  15.794  0.8718 15.603  1.1123 0.1910706      1.413263  
1 1 1 -3  -6  33 o 13.069  0.7133 1.6850  0.1756  1.5384  0.2113  2.0122  0.3157  12.251  0.8624 13.888  1.1365 -1.636276      1.426637  
1 1 1 -3  -6  34 o 13.914  0.7392 2.0573  0.2008  2.4394  0.2764  1.6301  0.2922  15.384  0.8984 12.445  1.1741 2.938796       1.478360  
1 1 1 -3  -6  35 o 3.1941  1.3903 -0.0038 0.1660  -0.0038 0.1660  ?       ?       3.1941  1.3903 ?       ?      ?              ?         
1 1 1 -3  -6  36 o 4.0787  1.2154 0.0128  0.1974  -0.5110 0.3537  0.2499  0.2380  3.3030  1.6140 4.8545  1.8176 -1.551511      2.430812  
1 1 1 -3  -5  1  o 134.108 3.9522 180.659 10.600  182.191 15.116  179.177 14.867  134.665 5.6126 133.551 5.5659 1.113525       7.904455  
1 1 1 -3  -5  2  o 78.991  2.3232 62.482  3.6696  63.197  5.2472  61.797  5.1338  79.433  3.3029 78.549  3.2679 0.8834305      4.646347  
1 1 1 -3  -5  3  o 39.188  1.1548 15.311  0.9028  16.071  1.3356  14.671  1.2250  40.080  1.6661 38.296  1.5994 1.784115       2.309601  
1 1 1 -3  -5  4  o 203.776 6.0401 419.671 24.617  419.251 34.793  420.092 34.833  203.674 8.5413 203.878 8.5426 -0.2037506     12.08016  
1 1 1 -3  -5  5  o 54.031  2.2509 0.0000  0.0000  ?       ?       29.212  2.4323  ?       ?      54.031  2.2509 ?              ?         
1 1 1 -3  -5  6  o 245.044 7.2720 605.852 35.594  588.486 48.884  625.449 51.930  241.351 10.127 248.737 10.439 -7.385300      14.54393  
1 1 1 -3  -5  7  o 252.969 7.4795 644.307 37.797  626.951 51.957  663.816 55.086  249.388 10.417 256.551 10.736 -7.163513      14.95895  
1 1 1 -3  -5  8  o 230.625 6.8086 534.848 31.404  533.463 44.353  536.240 44.472  230.325 9.6284 230.924 9.6291 -0.5985565     13.61713  
1 1 1 -3  -5  9  o 118.834 4.3087 139.833 9.5064  137.079 11.426  146.028 17.136  117.000 4.8828 120.667 7.1006 -3.666519      8.617424  
1 1 1 -3  -5  10 o 80.762  3.3564 64.956  5.3971  61.671  7.2320  69.085  8.1082  78.474  4.6079 83.050  4.8815 -4.576103      6.712815  
1 1 1 -3  -5  11 o 244.510 8.9232 606.538 41.087  606.460 71.231  606.577 50.298  243.906 14.602 245.115 10.260 -1.208847      17.84638  
1 1 1 -3  -5  12 o 164.862 6.8783 0.0000  0.0000  ?       ?       273.297 22.679  ?       ?      164.862 6.8783 ?              ?         
1 1 1 -3  -5  13 o 197.425 5.8540 392.960 23.072  379.464 31.496  408.589 33.893  193.814 8.1254 201.037 8.4295 -7.223175      11.70805  
1 1 1 -3  -5  14 o 32.772  1.0294 10.726  0.6731  11.007  0.9917  10.486  0.9166  33.168  1.4949 32.376  1.4156 0.7922478      2.058804  
1 1 1 -3  -5  15 o 169.918 6.2004 297.475 20.180  305.182 25.353  284.150 33.336  173.470 7.3075 166.367 10.019 7.103577       12.40074  
1 1 1 -3  -5  16 o 102.677 3.0359 106.100 6.2333  104.922 8.7226  107.330 8.9107  102.098 4.2717 103.256 4.3149 -1.157913      6.071701  
1 1 1 -3  -5  17 o 104.468 3.0975 110.039 6.4711  110.917 9.2344  109.191 9.0708  104.873 4.4026 104.063 4.3583 0.8106537      6.195027  
1 1 1 -3  -5  18 o 60.010  1.7883 36.134  2.1464  36.175  3.0426  36.094  3.0283  60.044  2.5337 59.977  2.5245 0.6679535E-01  3.576688  
1 1 1 -3  -5  19 o 91.584  2.7199 84.620  4.9819  84.624  7.0476  84.617  7.0434  91.586  3.8475 91.582  3.8454 0.3326416E-02  5.439718  
1 1 1 -3  -5  20 o 100.586 2.9966 102.376 6.0260  100.565 8.3804  104.315 8.6711  99.676  4.2038 101.497 4.2716 -1.821640      5.993233  
1 1 1 -3  -5  21 o 31.661  1.6769 9.9587  1.0492  8.0057  1.4086  12.392  1.5724  28.207  2.4970 35.115  2.2390 -6.908079      3.353805  
1 1 1 -3  -5  22 o 33.755  1.3790 11.263  0.8751  10.906  1.0611  12.021  1.5474  32.964  1.6095 34.547  2.2396 -1.583626      2.757914  
1 1 1 -3  -5  23 o 38.881  1.6945 0.0000  0.0000  ?       ?       15.207  1.3177  ?       ?      38.881  1.6945 ?              ?         
1 1 1 -3  -5  24 o 20.645  0.8411 4.2703  0.3459  4.3811  0.5159  4.1799  0.4661  20.885  1.2352 20.406  1.1421 0.4785843      1.682284  
1 1 1 -3  -5  25 o 23.871  0.8953 5.7274  0.4269  5.8929  0.6217  5.5796  0.5873  24.194  1.2848 23.547  1.2471 0.6473560      1.790505  
1 1 1 -3  -5  27 o 28.147  1.2483 8.0080  0.6967  7.5104  0.9165  8.6891  1.0722  27.146  1.6881 29.147  1.8393 -2.001360      2.496541  
1 1 1 -3  -5  28 o 16.107  1.1994 2.6253  0.3864  2.6253  0.3864  ?       ?       16.107  1.1994 ?       ?      ?              ?         
1 1 1 -3  -5  29 o 9.6878  1.1133 1.0259  0.1964  1.6299  0.2851  0.4801  0.2710  12.675  1.1245 6.7003  1.9218 5.974902       2.226611  
1 1 1 -3  -5  30 o 13.179  1.2421 0.0000  0.0000  ?       ?       1.7799  0.3274  ?       ?      13.179  1.2421 ?              ?         
1 1 1 -3  -5  31 f 7.7878  1.1143 0.6230  0.1736  0.6230  0.1736  ?       ?       7.7878  1.1143 ?       ?      ?              ?         
1 1 1 -3  -5  32 o 9.7017  1.3914 0.0000  0.0000  ?       ?       0.9924  0.2700  ?       ?      9.7017  1.3914 ?              ?         
1 1 1 -3  -5  33 o 10.939  0.9238 1.2309  0.2021  1.2309  0.2021  ?       ?       10.939  0.9238 ?       ?      ?              ?         
1 1 1 -3  -5  34 o 8.7335  1.1320 0.8001  0.1977  0.8001  0.1977  ?       ?       8.7335  1.1320 ?       ?      ?              ?         
1 1 1 -3  -5  35 o 2.2635  1.1233 -0.4288 0.1933  -0.4288 0.1933  ?       ?       2.2635  1.1233 ?       ?      ?              ?         
1 1 1 -3  -5  36 o 12.643  1.2851 0.0000  0.0000  ?       ?       1.7416  0.3249  ?       ?      12.643  1.2851 ?              ?         
1 1 1 -3  -4  1  o 102.817 4.2788 105.918 8.7861  109.481 12.844  102.784 12.045  104.433 6.1494 101.201 5.9512 3.231895       8.557573  
1 1 1 -3  -4  2  o 198.395 8.3531 395.408 32.914  427.919 50.239  370.960 43.566  205.382 12.230 191.408 11.380 13.97369       16.70629  
1 1 1 -3  -4  3  o 57.908  2.4088 33.171  2.7636  30.835  3.6217  36.426  4.2760  55.500  3.2628 60.316  3.5446 -4.816269      4.817679  
1 1 1 -3  -4  4  f 110.853 3.2660 122.347 7.2012  115.692 9.5983  130.916 10.892  107.437 4.4670 114.269 4.7659 -6.832153      6.532006  
1 1 1 -3  -4  5  o 56.470  1.6611 31.893  1.8751  31.322  2.6033  32.510  2.7032  55.945  2.3267 56.995  2.3714 -1.050468      3.322207  
1 1 1 -3  -4  6  o 118.715 3.4950 141.237 8.2892  137.527 11.409  145.386 12.064  117.072 4.8725 120.359 5.0118 -3.286674      6.989947  
1 1 1 -3  -4  7  o 290.895 8.6675 859.423 50.424  854.785 70.911  864.167 71.718  290.115 12.221 291.676 12.294 -1.561035      17.33498  
1 1 1 -3  -4  8  o 70.231  2.0675 49.350  2.9039  49.647  4.1344  49.061  4.0795  70.439  2.9347 70.023  2.9130 0.4164429      4.134988  
1 1 1 -3  -4  9  o 176.979 5.2078 314.201 18.433  314.608 26.103  313.796 26.034  177.093 7.3699 176.865 7.3599 0.2278290      10.41555  
1 1 1 -3  -4  10 f 375.180 11.185 1428.96 83.923  1438.30 119.395 1419.83 117.988 376.376 15.861 373.983 15.775 2.393463       22.36986  
1 1 1 -3  -4  11 o 313.013 13.345 1007.25 83.520  993.153 116.419 1022.20 119.888 310.824 18.727 315.202 19.018 -4.378204      26.69065  
1 1 1 -3  -4  12 o 182.609 7.6742 337.683 28.025  335.219 39.339  340.221 39.936  181.941 10.811 183.276 10.895 -1.334518      15.34847  
1 1 1 -3  -4  13 o 247.323 7.3675 619.734 36.385  599.938 49.793  642.416 53.298  243.157 10.239 251.488 10.597 -8.331589      14.73499  
1 1 1 -3  -4  14 o 129.134 3.8123 167.385 9.8303  162.075 13.454  173.466 14.398  126.954 5.2989 131.314 5.4822 -4.359924      7.624534  
1 1 1 -3  -4  15 o 138.809 4.1120 194.137 11.407  189.775 15.774  198.919 16.517  137.189 5.7489 140.428 5.8809 -3.239426      8.223993  
1 1 1 -3  -4  16 o 71.822  2.1252 51.744  3.0526  51.959  4.3369  51.533  4.2975  71.969  3.0130 71.675  2.9979 0.2947159      4.250369  
1 1 1 -3  -4  17 o 27.809  0.9454 7.7309  0.5245  7.8537  0.7714  7.6252  0.7153  28.013  1.3769 27.604  1.2957 0.4091721      1.890709  
1 1 1 -3  -4  18 o 44.334  1.3461 19.691  1.1935  19.462  1.6783  19.924  1.6976  44.075  1.9039 44.594  1.9034 -0.5196991     2.692154  
1 1 1 -3  -4  19 o 102.515 3.0486 106.237 6.2493  104.913 8.7336  107.626 8.9460  101.867 4.2867 103.163 4.3358 -1.295700      6.097194  
1 1 1 -3  -4  20 o 81.507  2.4254 66.950  3.9536  66.407  5.5566  67.506  5.6265  81.174  3.4227 81.841  3.4374 -0.6662292     4.850836  
1 1 1 -3  -4  21 o 48.943  1.9046 24.158  1.7158  24.042  3.1029  24.209  2.0594  48.791  3.1798 49.096  2.0973 -0.3054619     3.809172  
1 1 1 -3  -4  22 o 14.894  2.0998 2.9577  0.6358  0.2833  1.1021  4.2921  0.7785  9.1230  3.7535 20.666  1.8835 -11.54282      4.199582  
1 1 1 -3  -4  23 o 28.210  1.0022 7.9995  0.5646  7.8220  0.8165  8.1620  0.7814  27.907  1.4630 28.514  1.3702 -0.6076374     2.004471  
1 1 1 -3  -4  24 o 31.764  1.4821 0.0000  0.0000  ?       ?       10.154  0.9415  ?       ?      31.764  1.4821 ?              ?         
1 1 1 -3  -4  25 f 15.223  0.8600 2.3409  0.2594  2.4080  0.3471  2.2561  0.3905  15.478  1.1213 14.969  1.3043 0.5097628      1.720012  
1 1 1 -3  -4  26 o 17.942  1.2130 3.2441  0.4353  3.2441  0.4353  ?       ?       17.942  1.2130 ?       ?      ?              ?         
1 1 1 -3  -4  27 o 7.8366  2.0991 0.0000  0.0000  ?       ?       0.6544  0.3357  ?       ?      7.8366  2.0991 ?              ?         
1 1 1 -3  -4  28 o 14.803  1.2331 2.2195  0.3651  2.2195  0.3651  ?       ?       14.803  1.2331 ?       ?      ?              ?         
1 1 1 -3  -4  29 o 21.843  1.2751 5.2858  0.4425  5.5456  0.5016  4.3752  0.9391  23.393  1.0721 20.294  2.3138 3.099447       2.550113  
1 1 1 -3  -4  30 o 11.671  0.8870 1.3793  0.2070  1.3793  0.2070  ?       ?       11.671  0.8870 ?       ?      ?              ?         
1 1 1 -3  -4  31 o 12.606  0.8140 1.4308  0.1822  1.2212  0.2081  2.1192  0.3772  10.938  0.9514 14.274  1.3211 -3.336878      1.628030  
1 1 1 -3  -4  32 o 15.957  0.8079 2.7093  0.2499  3.0832  0.3322  2.2217  0.3793  17.343  0.9576 14.572  1.3016 2.771423       1.615893  
1 1 1 -3  -4  33 o 9.5364  1.1267 0.9481  0.2149  0.9481  0.2149  ?       ?       9.5364  1.1267 ?       ?      ?              ?         
1 1 1 -3  -4  34 o 5.3824  1.6649 0.3258  0.1974  0.3258  0.1974  ?       ?       5.3824  1.6649 ?       ?      ?              ?         
1 1 1 -3  -4  35 o 2.8970  1.3523 -0.1471 0.1925  -0.1471 0.1925  ?       ?       2.8970  1.3523 ?       ?      ?              ?         
1 1 1 -3  -3  1  o 225.695 6.6644 512.451 30.081  515.054 42.777  509.904 42.309  226.258 9.4531 225.133 9.3966 1.125870       13.32878  
1 1 1 -3  -3  2  o 345.459 10.287 1207.23 70.923  1164.29 96.611  1257.42 104.447 338.911 14.253 352.006 14.836 -13.09521      20.57332  
1 1 1 -3  -3  3  o 60.571  2.5187 0.0000  0.0000  ?       ?       36.704  3.0512  ?       ?      60.571  2.5187 ?              ?         
1 1 1 -3  -3  4  o 177.934 5.2505 317.877 18.680  322.282 26.799  313.715 26.051  179.126 7.4806 176.741 7.3697 2.385315       10.50105  
1 1 1 -3  -3  5  o 267.219 11.375 725.403 60.326  678.829 79.605  788.229 92.458  257.499 15.457 276.939 16.693 -19.44019      22.75044  
1 1 1 -3  -3  6  o 131.079 5.4825 172.192 14.305  163.213 19.145  183.544 21.525  127.265 7.5217 134.894 7.9785 -7.629379      10.96506  
1 1 1 -3  -3  7  o 74.311  2.1881 55.293  3.2519  55.186  4.5899  55.401  4.6081  74.238  3.0913 74.383  3.0975 -0.1445847     4.376158  
1 1 1 -3  -3  8  o 175.430 5.1714 309.156 18.143  306.549 25.441  311.853 25.879  174.681 7.2822 176.179 7.3446 -1.497726      10.34282  
1 1 1 -3  -3  9  o 124.202 3.6513 154.449 9.0670  156.972 13.030  152.081 12.625  125.184 5.2042 123.221 5.1230 1.962585       7.302656  
1 1 1 -3  -3  10 o 238.030 7.0272 569.821 33.453  567.646 47.190  572.018 47.431  237.574 9.9315 238.485 9.9443 -0.9114380     14.05432  
1 1 1 -3  -3  11 o 72.803  2.1577 53.021  3.1409  53.765  4.5035  52.317  4.3827  73.299  3.0720 72.306  3.0306 0.9930496      4.315333  
1 1 1 -3  -3  12 o 306.740 13.168 969.781 80.483  924.576 108.351 1025.42 120.211 299.086 18.114 314.394 19.118 -15.30771      26.33628  
1 1 1 -3  -3  13 o 82.078  2.9774 67.585  4.6355  67.342  7.9234  67.712  5.7157  81.936  4.8352 82.221  3.4758 -0.2857971     5.954836  
1 1 1 -3  -3  14 o 207.791 6.1870 437.450 25.684  425.781 35.336  450.519 37.397  204.901 8.6226 210.682 8.8751 -5.780960      12.37407  
1 1 1 -3  -3  15 f 121.476 3.5894 148.473 8.7192  146.948 12.206  150.061 12.459  120.843 5.0505 122.109 5.1017 -1.265564      7.178763  
1 1 1 -3  -3  16 f 23.722  0.8847 5.6132  0.4189  5.1563  0.5764  6.1251  0.6100  22.701  1.2694 24.742  1.2327 -2.041143      1.769473  
1 1 1 -3  -3  17 o 29.576  0.9832 8.4139  0.5650  10.197  0.9451  7.4219  0.7049  31.919  1.4804 27.234  1.2941 4.684832       1.966310  
1 1 1 -3  -3  18 o 20.035  1.2015 0.0000  0.0000  ?       ?       4.0170  0.4815  ?       ?      20.035  1.2015 ?              ?         
1 1 1 -3  -3  19 o 48.108  1.4765 23.136  1.4165  24.047  2.1003  22.376  1.9184  48.970  2.1444 47.245  2.0303 1.724838       2.953061  
1 1 1 -3  -3  20 o 58.426  1.7672 34.265  2.0646  33.555  2.8861  35.009  2.9546  57.807  2.4963 59.046  2.5020 -1.238964      3.534324  
1 1 1 -3  -3  21 o 90.400  2.7034 82.899  4.8876  82.470  6.8880  83.333  6.9366  90.166  3.8196 90.634  3.8267 -0.4685822     5.406776  
1 1 1 -3  -3  22 o 28.279  1.6932 7.8099  0.8966  8.7778  1.6152  7.3789  1.0779  29.470  2.7404 27.088  1.9896 2.382277       3.386472  
1 1 1 -3  -3  23 o 27.482  1.0150 7.5271  0.5535  8.0301  0.8472  7.1526  0.7311  28.271  1.4984 26.692  1.3695 1.579201       2.029963  
1 1 1 -3  -3  24 o 46.439  1.4524 21.747  1.3426  22.704  2.0149  20.984  1.8006  47.332  2.1284 45.546  1.9767 1.786800       2.904712  
1 1 1 -3  -3  25 o 41.919  1.3565 17.789  1.1308  18.315  1.7020  17.374  1.5130  42.443  2.0051 41.396  1.8275 1.046894       2.712971  
1 1 1 -3  -3  26 o 18.863  0.9321 3.5748  0.3516  3.5748  0.3516  ?       ?       18.863  0.9321 ?       ?      ?              ?         
1 1 1 -3  -3  27 o 10.172  1.1816 1.0168  0.2341  0.9004  0.2932  1.2215  0.3886  9.4105  1.5578 10.934  1.7772 -1.523272      2.363266  
1 1 1 -3  -3  28 f 14.677  0.9678 2.0870  0.2727  1.8500  0.3343  2.5591  0.4717  13.511  1.2370 15.844  1.4887 -2.332952      1.935534  
1 1 1 -3  -3  29 o 8.3047  1.1387 0.7005  0.1891  0.7005  0.1891  ?       ?       8.3047  1.1387 ?       ?      ?              ?         
1 1 1 -3  -3  30 o 17.086  0.7751 2.7387  0.2405  2.4479  0.2798  3.5596  0.4702  15.544  0.9002 18.629  1.2620 -3.084225      1.550115  
1 1 1 -3  -3  31 o 13.924  0.8412 2.0502  0.2186  2.1425  0.2690  1.8708  0.3749  14.486  0.9285 13.361  1.4031 1.125045       1.682487  
1 1 1 -3  -3  32 f 12.041  0.9432 1.6191  0.2059  1.8233  0.2548  1.2351  0.3494  13.341  0.9551 10.740  1.6268 2.601211       1.886449  
1 1 1 -3  -3  33 o 9.6113  1.0645 0.9875  0.1810  0.9616  0.2149  1.0505  0.3357  9.6056  1.1185 9.6171  1.8116 -0.1145077E-01 2.129021  
1 1 1 -3  -3  34 o 5.8733  1.0450 0.3839  0.1794  0.7445  0.2197  -0.3385 0.3109  8.3514  1.3151 3.3953  1.6245 4.956086       2.090077  
1 1 1 -3  -3  35 o 5.0515  1.2957 0.2781  0.1779  0.3768  0.2125  0.0467  0.3255  5.6768  1.7221 4.4262  1.9364 1.250533       2.591357  
1 1 1 -3  -2  1  o 251.769 7.4335 637.192 37.401  653.587 54.214  622.304 51.663  254.837 10.637 248.701 10.387 6.136627       14.86692  
1 1 1 -3  -2  2  o 191.074 5.6460 366.371 21.575  362.882 30.302  369.958 30.725  190.153 7.9678 191.995 8.0015 -1.842209      11.29201  
1 1 1 -3  -2  3  o 365.749 10.879 1356.39 79.581  1355.04 112.364 1357.76 112.725 365.572 15.368 365.927 15.403 -0.3551025     21.75830  
1 1 1 -3  -2  4  o 312.105 9.2566 983.853 57.731  960.755 79.691  1009.36 83.749  308.298 12.924 315.913 13.255 -7.614838      18.51311  
1 1 1 -3  -2  5  o 20.904  0.9294 0.0000  0.0000  ?       ?       4.3700  0.3886  ?       ?      20.904  0.9294 ?              ?         
1 1 1 -3  -2  6  o 66.604  2.7963 40.155  3.4376  55.999  6.5834  34.216  4.0307  74.753  4.4034 58.456  3.4476 16.29663       5.592538  
1 1 1 -3  -2  7  o 87.777  3.6607 77.348  6.4261  76.846  9.0279  77.863  9.1489  87.490  5.1594 88.064  5.1945 -0.5744095     7.321368  
1 1 1 -3  -2  8  o 92.628  2.7263 85.894  5.0491  87.328  7.2533  84.545  7.0327  93.377  3.8839 91.879  3.8271 1.497826       5.452673  
1 1 1 -3  -2  9  o 192.043 5.6648 370.262 21.753  365.731 30.384  375.027 31.157  190.843 7.9604 193.243 8.0617 -2.399979      11.32957  
1 1 1 -3  -2  10 f 318.661 9.4437 1025.22 60.159  1007.00 83.559  1044.83 86.681  315.753 13.232 321.570 13.478 -5.816498      18.88730  
1 1 1 -3  -2  11 o 202.889 5.9806 413.119 24.241  402.195 33.342  425.367 35.306  200.063 8.3328 205.715 8.5812 -5.652435      11.96124  
1 1 1 -3  -2  12 o 142.615 4.2107 203.909 12.001  199.374 16.579  208.900 17.393  140.958 5.8810 144.273 6.0277 -3.315811      8.421353  
1 1 1 -3  -2  13 f 164.335 6.9041 273.039 22.668  281.084 32.981  265.836 31.206  166.598 9.8985 162.072 9.6274 4.526779       13.80817  
1 1 1 -3  -2  14 o 279.381 8.4325 801.103 47.107  789.749 65.766  813.065 67.506  277.392 11.854 281.371 11.996 -3.978180      16.86495  
1 1 1 -3  -2  15 o 106.662 3.1570 113.804 6.7097  120.121 10.021  108.672 9.0335  109.318 4.5834 104.005 4.3428 5.312904       6.314040  
1 1 1 -3  -2  16 o 46.027  1.4054 20.802  1.2732  23.482  2.0288  19.061  1.6353  48.422  2.0950 43.633  1.8739 4.788479       2.810777  
1 1 1 -3  -2  17 o 83.684  2.4872 70.376  4.1616  71.099  5.9686  69.691  5.8056  84.099  3.5485 83.270  3.4860 0.8296127      4.974390  
1 1 1 -3  -2  18 o 62.313  1.8639 38.895  2.3192  40.234  3.3969  37.725  3.1741  63.312  2.6827 61.314  2.5884 1.997913       3.727818  
1 1 1 -3  -2  19 o 58.215  1.7636 34.018  2.0531  33.514  2.9052  34.521  2.9020  57.782  2.5139 58.647  2.4741 -0.8651505     3.527170  
1 1 1 -3  -2  20 o 46.350  1.9907 0.0000  0.0000  ?       ?       21.542  1.8454  ?       ?      46.350  1.9907 ?              ?         
1 1 1 -3  -2  21 f 78.894  2.3687 62.940  3.7370  63.254  5.3394  62.638  5.2321  79.080  3.3759 78.708  3.3237 0.3723221      4.737491  
1 1 1 -3  -2  22 o 31.119  1.8019 9.8180  1.0759  9.6330  1.7854  9.9235  1.3481  30.845  2.8942 31.394  2.1472 -0.5489273     3.603711  
1 1 1 -3  -2  23 o 35.959  1.6360 0.0000  0.0000  ?       ?       13.006  1.1766  ?       ?      35.959  1.6360 ?              ?         
1 1 1 -3  -2  24 o 23.370  0.8752 5.5187  0.4057  6.3075  0.5724  4.7227  0.5750  25.065  1.1419 21.674  1.3266 3.391251       1.750338  
1 1 1 -3  -2  25 o 19.936  0.9692 3.9907  0.3864  3.9907  0.3864  ?       ?       19.936  0.9692 ?       ?      ?              ?         
1 1 1 -3  -2  26 o 14.963  0.8869 2.3590  0.2353  2.4918  0.2796  2.0371  0.4354  15.750  0.8876 14.176  1.5357 1.573147       1.773778  
1 1 1 -3  -2  27 o 16.129  1.7440 0.0000  0.0000  ?       ?       2.6584  0.5626  ?       ?      16.129  1.7440 ?              ?         
1 1 1 -3  -2  28 o 18.076  1.0379 3.2895  0.3707  3.0706  0.4817  3.6071  0.5803  17.368  1.3868 18.785  1.5447 -1.416510      2.075875  
1 1 1 -3  -2  29 o 11.112  2.0966 0.0000  0.0000  ?       ?       1.3393  0.4489  ?       ?      11.112  2.0966 ?              ?         
1 1 1 -3  -2  30 o 9.7268  1.2188 1.3015  0.2007  1.7037  0.2425  0.4281  0.3574  12.961  0.9356 6.4922  2.2509 6.469052       2.437620  
1 1 1 -3  -2  31 o 10.232  1.0293 0.9645  0.1875  0.8198  0.2144  1.4337  0.3862  8.8916  1.2057 11.572  1.6685 -2.680367      2.058576  
1 1 1 -3  -2  32 o 4.1702  1.2749 -0.0551 0.1772  -0.1515 0.2075  0.2048  0.3405  3.0691  1.4215 5.2712  2.1167 -2.202040      2.549700  
1 1 1 -3  -2  33 o 9.1820  1.1775 1.1593  0.2135  1.7854  0.2758  0.2245  0.3371  13.112  1.0518 5.2518  2.1071 7.860430       2.355034  
1 1 1 -3  -2  34 o 9.3294  1.2536 0.9260  0.2339  0.9260  0.2339  ?       ?       9.3294  1.2536 ?       ?      ?              ?         
1 1 1 -3  -2  35 o 4.4714  1.1668 0.0912  0.1933  0.4176  0.2255  -0.8148 0.3756  5.8953  1.7708 3.0476  1.5197 2.847683       2.333514  
1 1 1 -3  -1  1  f 348.757 10.349 1229.36 72.169  1212.77 100.774 1246.82 103.401 346.366 14.547 351.148 14.723 -4.781952      20.69783  
1 1 1 -3  -1  2  o 114.162 3.3535 130.459 7.6558  129.163 10.716  131.809 10.941  113.585 4.7173 114.741 4.7677 -1.155991      6.707036  
1 1 1 -3  -1  3  o 503.409 15.157 2597.26 152.606 2590.61 215.558 2603.94 216.079 502.762 21.437 504.056 21.434 -1.293488      30.31461  
1 1 1 -3  -1  4  o 307.175 9.1198 952.769 56.025  946.093 78.797  959.594 79.674  306.093 12.871 308.257 12.923 -2.164154      18.23967  
1 1 1 -3  -1  5  o 141.143 4.1500 199.596 11.710  203.061 16.840  196.352 16.295  142.326 5.9161 139.960 5.8214 2.365616       8.299939  
1 1 1 -3  -1  6  o 135.948 4.0044 185.361 10.887  183.443 15.249  187.354 15.547  135.233 5.6380 136.663 5.6881 -1.429977      8.008862  
1 1 1 -3  -1  7  o 246.019 10.540 622.514 51.709  596.376 70.005  653.899 76.709  240.536 14.552 251.501 15.250 -10.96492      21.07901  
1 1 1 -3  -1  8  o 67.334  1.9973 45.316  2.6865  46.595  3.9161  44.179  3.6924  68.229  2.8698 66.439  2.7788 1.790184       3.994689  
1 1 1 -3  -1  9  o 280.571 8.3143 794.390 46.647  785.201 65.245  803.999 66.718  278.926 11.696 282.217 11.820 -3.291199      16.62858  
1 1 1 -3  -1  11 o 132.378 3.9094 175.424 10.342  171.124 14.286  180.160 14.992  130.678 5.4659 134.078 5.5907 -3.399231      7.818762  
1 1 1 -3  -1  12 o 162.768 4.8072 266.031 15.644  261.484 21.783  270.874 22.482  161.338 6.7506 164.198 6.8460 -2.860626      9.614472  
1 1 1 -3  -1  13 o 138.296 5.7911 192.667 15.999  187.497 22.001  198.469 23.308  136.347 8.0680 140.244 8.3098 -3.896576      11.58214  
1 1 1 -3  -1  14 o 214.657 6.3948 467.947 27.452  464.388 38.539  471.613 39.112  213.840 9.0112 215.474 9.0759 -1.633316      12.78961  
1 1 1 -3  -1  15 o 129.951 3.8441 169.903 9.9812  174.706 14.507  165.586 13.754  131.679 5.5085 128.221 5.3633 3.457977       7.688268  
1 1 1 -3  -1  16 f 155.542 4.6346 245.468 14.413  249.093 20.683  242.045 20.097  156.641 6.6019 154.443 6.5064 2.198532       9.269209  
1 1 1 -3  -1  17 o 61.990  1.8558 38.453  2.2963  39.883  3.3772  37.224  3.1315  63.056  2.6780 60.925  2.5700 2.131145       3.711646  
1 1 1 -3  -1  18 f 108.605 3.2298 119.013 7.0040  123.269 10.262  115.302 9.5828  110.398 4.6479 106.812 4.4858 3.585892       6.459518  
1 1 1 -3  -1  19 o 47.406  1.4728 22.455  1.3940  21.174  1.9049  23.932  2.0452  45.956  2.0725 48.856  2.0931 -2.899887      2.945601  
1 1 1 -3  -1  20 o 80.924  2.4156 65.989  3.9064  67.450  5.6604  64.660  5.3980  81.769  3.4612 80.078  3.3705 1.690681       4.831135  
1 1 1 -3  -1  21 o 81.708  2.4359 67.576  3.9802  68.310  5.6804  66.868  5.5786  82.140  3.4578 81.276  3.4319 0.8636856      4.871751  
1 1 1 -3  -1  22 o 58.389  2.5032 34.770  2.9219  34.474  4.0646  35.087  4.2034  58.147  3.4951 58.632  3.5845 -0.4855919     5.006450  
1 1 1 -3  -1  23 o 31.472  1.0284 9.8688  0.6445  11.157  0.9616  8.8182  0.8683  33.322  1.4429 29.622  1.4656 3.700457       2.056737  
1 1 1 -3  -1  24 o 42.453  1.3030 18.218  1.1062  18.601  1.5693  17.840  1.5596  42.900  1.8290 42.007  1.8563 0.8933372      2.605996  
1 1 1 -3  -1  25 o 14.652  0.8949 2.1547  0.2622  2.1547  0.2622  ?       ?       14.652  0.8949 ?       ?      ?              ?         
1 1 1 -3  -1  26 o 29.047  0.9752 8.5318  0.5627  8.4912  0.7522  8.5834  0.8478  28.988  1.2974 29.106  1.4563 -0.1177616     1.950440  
1 1 1 -3  -1  27 o 15.995  0.9872 2.6239  0.2762  2.6536  0.3218  2.5406  0.5383  16.228  0.9914 15.762  1.7075 0.4661646      1.974478  
1 1 1 -3  -1  28 o 9.7995  1.3806 0.9854  0.2644  0.6507  0.3485  1.4390  0.4058  7.7706  2.1638 11.828  1.7152 -4.057775      2.761148  
1 1 1 -3  -1  29 o 15.333  0.9615 2.6126  0.2671  3.0731  0.3358  1.8193  0.4408  17.422  0.9637 13.244  1.6640 4.178276       1.922961  
1 1 1 -3  -1  30 o 14.907  0.9693 2.2565  0.2890  2.2565  0.2890  ?       ?       14.907  0.9693 ?       ?      ?              ?         
1 1 1 -3  -1  31 o 11.098  1.7724 0.0000  0.0000  ?       ?       1.3330  0.3934  ?       ?      11.098  1.7724 ?              ?         
1 1 1 -3  -1  33 o 8.4610  1.3184 0.8914  0.2044  0.9948  0.2425  0.6372  0.3800  9.7034  1.2494 7.2187  2.3221 2.484685       2.636898  
1 1 1 -3  -1  34 o 14.384  0.9153 2.2752  0.2452  2.3823  0.3023  2.0694  0.4190  15.094  1.0016 13.674  1.5322 1.420384       1.830504  
1 1 1 -3  -1  35 o 4.4172  1.9855 0.0000  0.0000  ?       ?       -0.0077 0.3668  ?       ?      4.4172  1.9855 ?              ?         
1 1 1 -3  0   2  o 416.942 12.435 1763.60 103.619 1724.43 143.311 1806.51 149.995 412.167 17.385 421.718 17.784 -9.550629      24.86981  
1 1 1 -3  0   3  o 142.229 4.1796 202.650 11.889  201.574 16.725  203.748 16.903  141.848 5.8955 142.609 5.9262 -0.7616730     8.359205  
1 1 1 -3  0   4  o 636.822 27.644 0.0000  0.0000  ?       ?       4232.74 352.091 ?       ?      636.822 27.644 ?              ?         
1 1 1 -3  0   5  o 355.700 10.604 1284.33 75.429  1274.01 105.875 1294.97 107.489 354.268 14.943 357.132 15.049 -2.864075      21.20748  
1 1 1 -3  0   6  o 122.342 3.6148 149.836 8.8347  145.939 12.149  154.210 12.870  120.660 5.0344 124.023 5.1887 -3.362762      7.229680  
1 1 1 -3  0   7  o 107.039 4.4775 111.668 9.3501  100.203 11.763  131.345 15.410  99.850  5.8903 114.229 6.7451 -14.37874      8.954988  
1 1 1 -3  0   8  o 109.001 3.9586 118.017 8.0273  116.007 9.6712  122.470 14.393  107.589 4.4945 110.412 6.5179 -2.823364      7.917276  
1 1 1 -3  0   9  o 109.109 3.2170 119.064 7.0132  122.404 10.193  116.062 9.6639  110.559 4.6100 107.660 4.4882 2.898338       6.433944  
1 1 1 -3  0   10 o 100.484 2.9739 100.775 5.9614  105.053 8.8136  97.168  8.0937  102.441 4.3018 98.526  4.1074 3.915154       5.947763  
1 1 1 -3  0   11 o 370.864 15.693 0.0000  0.0000  ?       ?       1399.90 116.403 ?       ?      370.864 15.693 ?              ?         
1 1 1 -3  0   12 o 282.407 8.4073 804.751 47.275  855.557 70.988  764.262 63.373  290.254 12.229 274.560 11.541 15.69339       16.81452  
1 1 1 -3  0   13 o 271.470 11.676 761.968 63.221  799.524 93.668  730.544 85.681  277.369 16.885 265.572 16.131 11.79703       23.35221  
1 1 1 -3  0   14 o 218.636 9.2448 486.256 40.425  486.256 40.425  ?       ?       218.636 9.2448 ?       ?      ?              ?         
1 1 1 -3  0   15 o 17.897  1.0423 3.1598  0.3668  2.4298  0.4905  4.0866  0.5526  15.583  1.5737 20.210  1.3671 -4.627572      2.084618  
1 1 1 -3  0   16 o 153.027 4.5600 237.142 13.931  246.273 20.455  229.243 19.025  155.726 6.5676 150.328 6.3279 5.398361       9.120090  
1 1 1 -3  0   17 o 68.037  2.0387 46.460  2.7738  46.698  3.9590  46.230  3.8875  68.207  2.9022 67.867  2.8640 0.3398590      4.077427  
1 1 1 -3  0   18 o 64.161  1.9090 41.049  2.4376  44.069  3.6751  38.678  3.2572  66.246  2.7738 62.076  2.6236 4.170723       3.817997  
1 1 1 -3  0   19 o 54.396  1.6295 29.477  1.7645  31.748  2.6564  27.684  2.3604  56.254  2.3611 52.538  2.2464 3.715733       3.258998  
1 1 1 -3  0   20 o 57.602  1.7249 33.140  1.9772  31.485  2.6425  35.244  2.9803  55.987  2.3599 59.217  2.5164 -3.229778      3.449889  
1 1 1 -3  0   21 o 72.151  2.1531 52.586  3.1069  52.537  4.3807  52.636  4.4070  72.119  3.0372 72.183  3.0527 -0.6410217E-01 4.306174  
1 1 1 -3  0   22 o 41.495  1.8135 17.357  1.4974  16.878  2.0073  17.959  2.2485  40.871  2.4557 42.120  2.6692 -1.249271      3.626955  
1 1 1 -3  0   23 o 13.327  1.2551 2.0764  0.2551  2.3018  0.2938  1.3870  0.5139  15.154  0.9695 11.501  2.3154 3.652802       2.510172  
1 1 1 -3  0   24 o 12.662  1.0322 1.2881  0.2125  1.0948  0.2332  2.2378  0.5168  10.441  1.1166 14.882  1.7363 -4.441285      2.064362  
1 1 1 -3  0   25 o 18.866  0.9841 3.5757  0.3713  3.5757  0.3713  ?       ?       18.866  0.9841 ?       ?      ?              ?         
1 1 1 -3  0   26 o 15.109  0.8918 1.9049  0.2251  1.6301  0.2496  3.1032  0.5212  12.728  0.9805 17.490  1.4900 -4.762044      1.783695  
1 1 1 -3  0   27 o 14.759  1.3775 2.3947  0.3695  2.7713  0.4746  1.8145  0.5890  16.511  1.4371 13.007  2.3505 3.504530       2.755002  
1 1 1 -3  0   28 o 15.256  1.5111 2.3800  0.4611  2.3800  0.4611  ?       ?       15.256  1.5111 ?       ?      ?              ?         
1 1 1 -3  0   29 o 6.1084  1.2311 0.4542  0.1800  0.6198  0.2048  -0.1086 0.3774  7.6547  1.3886 4.5620  2.0332 3.092680       2.462142  
1 1 1 -3  0   30 o 19.230  0.8937 3.8798  0.3316  4.1536  0.4268  3.4627  0.5268  20.183  1.0573 18.278  1.4411 1.905376       1.787354  
1 1 1 -3  0   31 o 5.0325  1.4071 -0.0947 0.2061  -0.3137 0.2366  0.5949  0.4199  2.9064  1.3969 7.1585  2.4429 -4.252102      2.814127  
1 1 1 -3  0   32 o 4.0556  1.3144 -0.1704 0.1996  -0.2495 0.2277  0.0923  0.4150  2.9645  1.4104 5.1468  2.2183 -2.182294      2.628724  
1 1 1 -3  0   33 o 7.4283  2.3177 0.0000  0.0000  ?       ?       0.6833  0.3813  ?       ?      7.4283  2.3177 ?              ?         
1 1 1 -3  0   34 o 10.612  1.0891 1.1224  0.2120  0.9460  0.2474  1.6090  0.4110  9.3485  1.3232 11.875  1.7303 -2.526867      2.178277  
1 1 1 -3  0   35 o 6.9894  2.4435 0.0000  0.0000  ?       ?       0.6626  0.4219  ?       ?      6.9894  2.4435 ?              ?         
1 1 1 -3  1   1  o 313.646 9.2752 991.590 58.165  1006.45 83.489  977.577 81.080  315.909 13.214 311.383 13.019 4.525543       18.55032  
1 1 1 -3  1   2  o 92.905  2.7309 86.377  5.0743  86.584  7.1938  86.172  7.1585  93.016  3.8670 92.795  3.8572 0.2213593      5.461827  
1 1 1 -3  1   5  o 171.810 5.0551 295.320 17.327  308.914 25.612  283.849 23.529  175.430 7.2999 168.189 6.9949 7.241943       10.11027  
1 1 1 -3  1   6  o 224.302 6.6425 506.423 29.740  527.217 43.746  488.555 40.552  228.534 9.5711 220.071 9.2133 8.463333       13.28499  
1 1 1 -3  1   7  o 77.540  3.2420 60.047  5.0107  57.282  6.7584  63.421  7.4668  75.573  4.4715 79.508  4.6956 -3.934914      6.484069  
1 1 1 -3  1   8  o 171.847 5.0668 296.251 17.390  306.290 25.407  287.403 23.854  174.568 7.2771 169.126 7.0521 5.441818       10.13354  
1 1 1 -3  1   9  o 166.293 4.9252 276.545 16.341  288.677 24.140  266.284 22.200  169.638 7.1152 162.947 6.8122 6.691101       9.850490  
1 1 1 -3  1   10 o 149.385 4.4072 223.605 13.164  226.279 18.879  221.073 18.365  150.252 6.2823 148.518 6.1826 1.733154       8.814311  
1 1 1 -3  1   11 o 334.760 14.105 0.0000  0.0000  ?       ?       1138.13 94.438  ?       ?      334.760 14.105 ?              ?         
1 1 1 -3  1   12 o 236.173 8.5757 574.125 39.068  596.840 49.724  537.480 63.155  242.900 10.236 229.446 13.763 13.45438       17.15148  
1 1 1 -3  1   13 o 135.061 5.6712 181.087 15.116  202.826 23.824  166.440 19.556  141.668 8.4085 128.455 7.6122 13.21330       11.34234  
1 1 1 -3  1   14 o 176.817 7.4207 316.379 26.242  316.379 26.242  ?       ?       176.817 7.4207 ?       ?      ?              ?         
1 1 1 -3  1   15 o 60.864  1.8175 35.211  2.1263  44.070  3.6757  30.755  2.6068  66.314  2.7715 55.414  2.3521 10.89981       3.635040  
1 1 1 -3  1   16 o 68.104  2.0225 46.520  2.7546  46.918  3.9154  46.129  3.8762  68.392  2.8625 67.815  2.8579 0.5769272      4.044926  
1 1 1 -3  1   17 o 69.716  2.0696 48.560  2.8752  51.543  4.2939  46.136  3.8711  71.640  2.9969 67.792  2.8551 3.848091       4.139219  
1 1 1 -3  1   18 o 119.302 3.5574 144.343 8.4874  145.581 12.089  143.140 11.919  119.802 5.0453 118.803 5.0164 0.9989319      7.114713  
1 1 1 -3  1   19 o 67.979  2.0226 46.432  2.7499  46.524  3.8842  46.339  3.8937  68.048  2.8540 67.910  2.8668 0.1373138      4.045243  
1 1 1 -3  1   20 o 61.685  1.8453 38.278  2.2765  38.608  3.2264  37.951  3.2124  61.951  2.6040 61.419  2.6152 0.5314598      3.690524  
1 1 1 -3  1   21 o 45.816  1.9823 21.119  1.8134  22.461  2.6592  19.952  2.4793  47.170  2.8187 44.462  2.7881 2.708176       3.964628  
1 1 1 -3  1   22 o 33.024  1.3638 10.125  0.7520  9.4964  0.8429  12.578  1.6644  30.763  1.3700 35.285  2.3585 -4.521667      2.727532  
1 1 1 -3  1   23 o 28.357  0.9808 8.0015  0.5435  7.7149  0.6924  8.4615  0.8773  27.717  1.2490 28.998  1.5127 -1.281378      1.961691  
1 1 1 -3  1   24 o 35.017  1.1279 12.000  0.7654  10.956  0.9537  13.891  1.2832  32.971  1.4462 37.063  1.7311 -4.092346      2.255718  
1 1 1 -3  1   25 o 4.5266  2.1039 0.0000  0.0000  ?       ?       -0.3952 0.4595  ?       ?      4.5266  2.1039 ?              ?         
1 1 1 -3  1   26 o 12.463  1.5676 2.0017  0.2694  2.1903  0.2969  1.1214  0.6415  14.750  1.0064 10.176  2.9693 4.574564       3.135228  
1 1 1 -3  1   27 o 35.601  1.4257 13.034  0.9743  13.264  1.6273  12.906  1.2164  35.690  2.2798 35.513  1.7126 0.1764145      2.851375  
1 1 1 -3  1   28 o 10.525  1.1460 1.1235  0.2412  1.1235  0.2412  ?       ?       10.525  1.1460 ?       ?      ?              ?         
1 1 1 -3  1   29 o 16.205  0.9274 2.2093  0.2533  1.8569  0.2816  3.7039  0.5799  13.512  1.0421 18.898  1.5344 -5.386288      1.854850  
1 1 1 -3  1   30 o 11.187  1.2253 1.3670  0.2310  1.3920  0.2698  1.2982  0.4473  11.637  1.1592 10.737  2.1591 0.9003563      2.450625  
1 1 1 -3  1   31 o 15.332  1.0494 2.4248  0.3218  2.4248  0.3218  ?       ?       15.332  1.0494 ?       ?      ?              ?         
1 1 1 -3  1   32 o 18.010  0.9156 3.5091  0.3187  3.8685  0.4168  3.0027  0.4947  19.295  1.0799 16.726  1.4789 2.569023       1.831232  
1 1 1 -3  1   33 o 8.7460  1.3743 0.8104  0.2144  0.6888  0.2502  1.1462  0.4159  7.7809  1.6570 9.7112  2.1930 -1.930298      2.748643  
1 1 1 -3  1   35 o 8.4751  1.4118 0.8038  0.2733  0.2632  0.3512  1.6345  0.4354  5.2186  2.1282 11.732  1.8555 -6.513091      2.823546  
1 1 1 -3  2   1  o 126.532 3.7224 159.832 9.3967  153.753 12.760  167.034 13.889  123.916 5.1489 129.149 5.3771 -5.233383      7.444718  
1 1 1 -3  2   2  o 350.269 14.790 1240.66 103.612 1240.66 103.612 ?       ?       350.269 14.790 ?       ?      ?              ?         
1 1 1 -3  2   3  o 342.602 14.476 1187.29 99.193  1187.29 99.193  ?       ?       342.602 14.476 ?       ?      ?              ?         
1 1 1 -3  2   5  o 26.095  0.8518 6.5484  0.4341  8.0633  0.7147  5.6629  0.5465  28.394  1.2586 23.796  1.1482 4.598495       1.703679  
1 1 1 -3  2   6  o 308.479 13.361 993.580 82.411  980.244 114.967 1007.67 118.194 306.446 18.758 310.513 19.032 -4.066437      26.72239  
1 1 1 -3  2   7  o 257.726 11.047 685.426 56.884  668.018 78.371  704.807 82.695  254.388 15.404 261.065 15.838 -6.677765      22.09354  
1 1 1 -3  2   8  o 85.128  2.5079 72.537  4.2698  73.010  6.0639  72.073  6.0132  85.403  3.5502 84.854  3.5432 0.5495071      5.015819  
1 1 1 -3  2   9  o 30.858  0.9900 9.5208  0.6093  9.4921  0.8308  9.5541  0.8962  30.808  1.3484 30.908  1.4497 -0.1000900     1.979910  
1 1 1 -3  2   10 o 426.446 12.762 1853.36 108.732 1908.79 158.277 1803.82 149.628 432.354 18.304 420.539 17.790 11.81509       25.52500  
1 1 1 -3  2   11 o 164.274 6.0722 255.891 17.459  304.642 35.724  240.593 20.012  173.724 10.282 154.823 6.4629 18.90137       12.14444  
1 1 1 -3  2   12 f 369.763 16.307 1454.12 120.568 1474.00 172.813 1435.27 168.295 372.068 23.223 367.457 22.900 4.610992       32.61493  
1 1 1 -3  2   13 o 111.329 3.2878 122.888 7.2514  135.111 11.224  114.131 9.5002  116.006 4.8377 106.652 4.4538 9.354095       6.575678  
1 1 1 -3  2   14 o 268.223 10.190 746.907 50.629  734.496 60.928  774.594 91.005  266.978 11.411 269.468 16.886 -2.489655      20.37997  
1 1 1 -3  2   15 o 146.314 4.3478 215.953 12.691  226.182 18.769  207.337 17.226  149.459 6.2790 143.170 6.0158 6.288757       8.695676  
1 1 1 -3  2   16 o 178.687 5.3663 325.381 19.121  342.031 28.385  311.549 25.872  182.762 7.7657 174.612 7.4083 8.150024       10.73261  
1 1 1 -3  2   17 o 39.760  1.2441 15.843  0.9885  16.156  1.3805  15.514  1.4162  40.165  1.7185 39.355  1.7993 0.8094406      2.488120  
1 1 1 -3  2   18 o 77.448  2.3016 60.331  3.5635  59.481  4.9551  61.242  5.1285  76.888  3.2223 78.007  3.2872 -1.119637      4.603107  
1 1 1 -3  2   19 o 87.470  2.6014 77.044  4.5446  74.913  6.2345  79.460  6.6385  86.195  3.6165 88.746  3.7402 -2.551857      5.202716  
1 1 1 -3  2   20 o 103.295 3.0954 108.333 6.3792  113.470 9.4269  103.994 8.6642  105.507 4.4674 101.082 4.2857 4.424957       6.190761  
1 1 1 -3  2   21 o 34.343  1.5695 11.732  1.0715  13.522  1.6184  10.335  1.4296  36.648  2.2080 32.038  2.2312 4.610649       3.139023  
1 1 1 -3  2   22 o 46.737  1.4362 21.974  1.3378  21.410  1.8077  22.656  1.9891  46.089  1.9611 47.385  2.0989 -1.295502      2.872494  
1 1 1 -3  2   23 o 31.674  1.0727 10.132  0.6774  10.790  0.9443  9.4338  0.9724  32.748  1.4418 30.601  1.5888 2.146635       2.145476  
1 1 1 -3  2   24 o 63.321  1.9435 41.316  2.4600  42.474  3.5501  40.247  3.4119  64.161  2.7665 62.481  2.7303 1.679527       3.886934  
1 1 1 -3  2   25 o 15.639  1.1487 2.7551  0.2985  3.0483  0.3497  1.9676  0.5730  17.412  1.0042 13.866  2.0663 3.545233       2.297387  
1 1 1 -3  2   26 o 25.909  1.3602 6.9071  0.7024  7.2941  0.9738  6.4874  1.0141  26.701  1.8235 25.117  2.0188 1.583792       2.720395  
1 1 1 -3  2   27 o 14.012  1.0403 1.9824  0.2915  1.9824  0.2915  ?       ?       14.012  1.0403 ?       ?      ?              ?         
1 1 1 -3  2   28 o 8.2127  3.3409 0.0000  0.0000  ?       ?       0.4756  0.8633  ?       ?      8.2127  3.3409 ?              ?         
1 1 1 -3  2   29 o 14.709  1.0908 2.2052  0.3209  2.2052  0.3209  ?       ?       14.709  1.0908 ?       ?      ?              ?         
1 1 1 -3  2   30 o 20.436  0.9429 4.4314  0.3686  4.6331  0.4658  4.0935  0.6030  21.208  1.0981 19.664  1.5332 1.543970       1.885886  
1 1 1 -3  2   32 o 3.8667  1.6909 -0.0060 0.2480  -0.0060 0.2480  ?       ?       3.8667  1.6909 ?       ?      ?              ?         
1 1 1 -3  2   33 o 3.2337  1.0999 -0.4204 0.2191  -0.1319 0.2515  -1.3294 0.4464  3.4494  1.5848 3.0179  1.5257 0.4314291      2.199870  
1 1 1 -3  2   34 o 7.5449  1.6671 0.7516  0.2709  0.7247  0.3334  0.8041  0.4651  7.5270  2.1228 7.5628  2.5710 -0.3578377E-01 3.334112  
1 1 1 -3  3   1  o 338.527 10.056 1158.23 68.085  1161.80 96.760  1154.73 95.821  339.032 14.270 338.023 14.174 1.009033       20.11288  
1 1 1 -3  3   2  o 322.741 9.5868 1051.94 61.868  1065.24 88.586  1039.26 86.444  324.714 13.641 320.769 13.474 3.944672       19.17363  
1 1 1 -3  3   3  o 301.010 12.640 914.872 76.093  914.872 76.093  ?       ?       301.010 12.640 ?       ?      ?              ?         
1 1 1 -3  3   4  o 266.482 7.8811 716.319 41.991  726.652 60.252  706.560 58.554  268.332 11.227 264.632 11.063 3.700684       15.76216  
1 1 1 -3  3   5  o 113.017 4.7095 128.314 10.645  127.795 14.982  128.844 15.127  112.788 6.6417 113.247 6.6789 -0.4589767     9.419100  
1 1 1 -3  3   6  o 66.923  2.7971 44.437  3.7150  48.447  5.6967  41.469  4.9004  69.518  4.0973 64.327  3.8090 5.190674       5.594297  
1 1 1 -3  3   7  o 116.426 3.4495 132.441 7.8736  119.736 10.010  153.056 12.751  109.306 4.5789 123.547 5.1604 -14.24031      6.898984  
1 1 1 -3  3   8  o 253.362 7.4956 646.120 37.958  633.612 52.568  659.747 54.867  250.822 10.479 255.901 10.720 -5.078491      14.99122  
1 1 1 -3  3   9  o 59.629  1.8134 33.613  2.0655  42.222  3.6292  29.488  2.5120  64.964  2.7933 54.294  2.3133 10.66952       3.626817  
1 1 1 -3  3   10 o 147.169 4.3349 216.191 12.712  206.375 17.120  228.256 18.980  143.473 5.9663 150.866 6.2902 -7.392624      8.669716  
1 1 1 -3  3   11 o 188.695 7.9363 355.396 29.601  328.200 38.492  394.760 46.309  180.104 10.686 197.287 11.737 -17.18318      15.87253  
1 1 1 -3  3   12 o 134.186 3.9574 180.306 10.597  188.307 15.629  173.499 14.416  136.922 5.7074 131.451 5.4835 5.471512       7.914751  
1 1 1 -3  3   13 o 48.288  1.4694 23.096  1.4049  21.747  1.8398  24.984  2.1759  46.615  1.9734 49.961  2.1776 -3.345352      2.938739  
1 1 1 -3  3   14 o 40.878  1.8553 0.0000  0.0000  ?       ?       16.725  1.5168  ?       ?      40.878  1.8553 ?              ?         
1 1 1 -3  3   15 o 122.291 3.6298 149.712 8.8211  161.619 13.420  140.655 11.705  126.498 5.3046 118.084 4.9561 8.414474       7.259573  
1 1 1 -3  3   16 o 54.236  1.6419 28.576  1.7415  33.821  2.8492  25.448  2.2003  58.079  2.4529 50.394  2.1832 7.685410       3.283733  
1 1 1 -3  3   17 o 38.745  1.2248 14.593  0.9224  13.298  1.1543  16.880  1.5342  36.442  1.5838 41.047  1.8688 -4.605122      2.449632  
1 1 1 -3  3   18 o 74.411  2.2159 55.563  3.2907  53.842  4.4837  57.572  4.8448  73.174  3.0637 75.647  3.2022 -2.472969      4.431777  
1 1 1 -3  3   19 f 65.752  1.9687 43.039  2.5662  40.304  3.3726  46.798  3.9547  63.314  2.6634 68.190  2.8997 -4.875999      3.937306  
1 1 1 -3  3   20 o 49.040  2.1027 24.160  2.0517  23.203  2.7439  25.373  3.0900  47.961  2.8605 50.119  3.0827 -2.157883      4.205408  
1 1 1 -3  3   21 o 50.325  1.5386 25.515  1.5467  25.312  2.1317  25.741  2.2477  50.123  2.1265 50.528  2.2242 -0.4056892     3.077219  
1 1 1 -3  3   22 o 50.726  1.5581 25.961  1.5784  27.388  2.3089  24.709  2.1628  52.027  2.2189 49.425  2.1879 2.601448       3.116189  
1 1 1 -3  3   23 o 45.378  1.4150 20.819  1.2791  20.381  1.7258  21.352  1.9053  44.873  1.9230 45.884  2.0762 -1.010864      2.829939  
1 1 1 -3  3   24 o 12.998  1.0179 1.6977  0.2646  1.6977  0.2646  ?       ?       12.998  1.0179 ?       ?      ?              ?         
1 1 1 -3  3   25 o 6.7514  1.6794 0.1842  0.3929  0.8536  0.4596  -1.6337 0.7575  8.9266  2.4846 4.5763  2.2601 4.350287       3.358739  
1 1 1 -3  3   26 f 25.547  1.5393 0.0000  0.0000  ?       ?       6.6495  0.7865  ?       ?      25.547  1.5393 ?              ?         
1 1 1 -3  3   27 o 17.194  1.7152 0.0000  0.0000  ?       ?       3.0409  0.5898  ?       ?      17.194  1.7152 ?              ?         
1 1 1 -3  3   28 o 7.8510  1.2260 0.9699  0.2481  1.3140  0.2642  -1.5999 0.7221  11.357  1.1634 4.3452  2.1584 7.011643       2.451980  
1 1 1 -3  3   29 o 8.3014  1.5457 0.5932  0.2229  0.4484  0.2487  1.1823  0.5018  6.4273  1.8404 10.176  2.4840 -3.748311      3.091498  
1 1 1 -3  3   30 o 16.375  1.0777 3.0469  0.3200  3.4885  0.3994  2.2553  0.5348  18.388  1.0861 14.362  1.8619 4.025965       2.155488  
1 1 1 -3  3   31 f 8.4871  2.6235 0.0000  0.0000  ?       ?       0.9034  0.4901  ?       ?      8.4871  2.6235 ?              ?         
1 1 1 -3  3   32 o 6.3436  1.9244 0.4688  0.2654  0.4688  0.2654  ?       ?       6.3436  1.9244 ?       ?      ?              ?         
1 1 1 -3  3   33 o 5.1199  2.0127 0.2557  0.3012  0.2557  0.3012  ?       ?       5.1199  2.0127 ?       ?      ?              ?         
1 1 1 -3  3   34 o 5.4436  1.7503 0.1195  0.3090  0.0904  0.3334  0.2963  0.8213  4.5624  1.9777 6.3249  2.8883 -1.762436      3.500549  
1 1 1 -3  4   1  o 325.701 9.6608 1072.49 62.925  1065.04 88.327  1080.17 89.668  324.566 13.607 326.835 13.718 -2.268433      19.32157  
1 1 1 -3  4   2  o 157.314 6.5645 248.160 20.654  248.160 20.654  ?       ?       157.314 6.5645 ?       ?      ?              ?         
1 1 1 -3  4   3  o 204.377 6.0267 419.575 24.616  410.206 34.035  429.852 35.646  201.999 8.4245 206.754 8.6204 -4.754837      12.05335  
1 1 1 -3  4   4  o 46.294  1.9387 21.441  1.7945  21.202  2.5018  21.694  2.5753  46.029  2.7177 46.559  2.7656 -0.5305252     3.877390  
1 1 1 -3  4   5  o 238.286 7.0958 576.020 33.816  575.161 47.753  576.884 47.895  238.110 10.028 238.462 10.042 -0.3513031     14.19158  
1 1 1 -3  4   6  o 160.895 6.7408 260.285 21.691  260.285 21.691  ?       ?       160.895 6.7408 ?       ?      ?              ?         
1 1 1 -3  4   7  o 259.192 7.6742 677.583 39.781  681.303 56.512  673.928 56.009  259.893 10.872 258.491 10.834 1.402710       15.34842  
1 1 1 -3  4   8  o 266.856 7.8882 717.207 42.099  720.356 59.795  714.112 59.283  267.433 11.179 266.279 11.132 1.153503       15.77643  
1 1 1 -3  4   9  o 143.677 4.2293 206.100 12.116  216.830 17.997  197.205 16.386  147.077 6.1184 140.277 5.8405 6.798950       8.458524  
1 1 1 -3  4   10 o 187.357 7.8728 348.734 29.097  320.132 37.596  391.452 45.946  178.046 10.558 196.668 11.681 -18.62126      15.74555  
1 1 1 -3  4   11 o 100.666 2.9721 101.248 5.9707  105.932 8.8031  97.258  8.1254  102.812 4.2812 98.521  4.1237 4.291054       5.944188  
1 1 1 -3  4   12 o 257.985 7.7135 678.547 39.798  675.075 55.982  682.094 56.587  257.332 10.877 258.638 10.939 -1.306061      15.42697  
1 1 1 -3  4   13 o 95.741  2.8329 91.482  5.3996  86.939  7.2318  97.205  8.1169  93.081  3.8847 98.401  4.1244 -5.320404      5.665819  
1 1 1 -3  4   14 o 124.100 3.6770 155.199 9.1233  153.026 12.706  157.512 13.108  123.212 5.1563 124.988 5.2435 -1.775879      7.354091  
1 1 1 -3  4   15 o 95.640  2.8333 91.874  5.4127  95.120  7.8983  88.999  7.4323  97.222  4.0620 94.058  3.9509 3.163818       5.666525  
1 1 1 -3  4   16 o 59.309  1.7881 34.569  2.0843  31.693  2.6678  39.075  3.3392  56.219  2.3727 62.400  2.6757 -6.181587      3.576140  
1 1 1 -3  4   17 o 56.902  2.4513 0.0000  0.0000  ?       ?       32.490  2.7896  ?       ?      56.902  2.4513 ?              ?         
1 1 1 -3  4   18 o 130.514 3.9053 172.748 10.163  165.512 13.741  181.483 15.099  127.565 5.3861 133.462 5.6565 -5.897255      7.810646  
1 1 1 -3  4   19 o 29.498  1.4163 8.7141  0.8179  8.6407  1.0520  8.8262  1.3005  29.352  1.7921 29.645  2.1936 -0.2921200     2.832542  
1 1 1 -3  4   20 o 5.4478  1.8220 0.2798  0.2336  0.2798  0.2336  ?       ?       5.4478  1.8220 ?       ?      ?              ?         
1 1 1 -3  4   21 o 26.811  1.0048 6.6320  0.4896  5.9197  0.5698  8.6414  0.9572  24.299  1.1725 29.323  1.6321 -5.023924      2.009626  
1 1 1 -3  4   22 o 30.862  1.0842 9.6353  0.6657  10.440  0.9246  8.7693  0.9594  32.219  1.4349 29.505  1.6258 2.713350       2.168407  
1 1 1 -3  4   23 o 23.427  0.9967 5.1726  0.4193  4.7663  0.4862  6.3515  0.8283  21.781  1.1162 25.073  1.6517 -3.292582      1.993478  
1 1 1 -3  4   24 o 15.338  1.9826 2.8803  0.5489  3.8556  0.7005  1.3288  0.8834  19.483  1.7976 11.194  3.5344 8.289434       3.965257  
1 1 1 -3  4   25 f 20.456  1.8947 4.2840  0.7752  4.2840  0.7752  ?       ?       20.456  1.8947 ?       ?      ?              ?         
1 1 1 -3  4   26 o 11.901  1.3465 1.3614  0.2467  1.2903  0.2725  1.6846  0.5808  11.294  1.2064 12.509  2.4076 -1.214797      2.692954  
1 1 1 -3  4   27 o 14.284  1.0893 2.0663  0.3112  2.0663  0.3112  ?       ?       14.284  1.0893 ?       ?      ?              ?         
1 1 1 -3  4   28 o 15.846  1.0625 2.1698  0.2834  1.8577  0.3154  3.4792  0.6461  13.485  1.1695 18.207  1.7742 -4.721975      2.124958  
1 1 1 -3  4   30 o 4.9618  1.5135 0.0561  0.2289  0.0138  0.2583  0.2110  0.4938  4.0437  1.7466 5.8798  2.4722 -1.836016      3.026961  
1 1 1 -3  4   31 o 14.057  1.4057 2.6093  0.3175  3.3536  0.3981  1.3068  0.5266  17.946  1.1090 10.168  2.5834 7.778323       2.811405  
1 1 1 -3  4   32 o 9.8719  1.5710 1.3336  0.3033  1.6007  0.3662  0.7509  0.5410  12.136  1.5087 7.6076  2.7562 4.528706       3.142076  
1 1 1 -3  4   33 o 9.0057  1.5958 1.3035  0.3450  1.6087  0.3797  -0.1419 0.8261  12.081  1.5714 5.9305  2.7781 6.150422       3.191694  
1 1 1 -3  4   34 f 10.552  1.3984 1.2311  0.2951  1.2311  0.2951  ?       ?       10.552  1.3984 ?       ?      ?              ?         
1 1 1 -3  5   1  o 64.162  2.6701 41.190  3.4264  41.190  3.4264  ?       ?       64.162  2.6701 ?       ?      ?              ?         
1 1 1 -3  5   2  o 157.734 6.5941 250.603 20.796  247.118 28.988  254.299 29.851  156.614 9.2546 158.855 9.3957 -2.240829      13.18811  
1 1 1 -3  5   3  o 211.987 8.9534 455.619 37.837  435.180 51.094  480.441 56.306  206.835 12.351 217.138 12.965 -10.30252      17.90687  
1 1 1 -3  5   4  o 113.263 3.3348 128.559 7.5475  125.459 10.414  131.990 10.954  111.831 4.6560 114.696 4.7754 -2.864777      6.669559  
1 1 1 -3  5   5  o 174.783 7.3372 307.497 25.648  307.497 25.648  ?       ?       174.783 7.3372 ?       ?      ?              ?         
1 1 1 -3  5   6  o 219.338 6.4703 484.182 28.382  481.609 39.897  486.819 40.384  218.752 9.1191 219.923 9.1814 -1.170273      12.94052  
1 1 1 -3  5   7  o 130.458 3.8400 170.472 10.018  169.209 14.066  171.772 14.273  129.968 5.4112 130.947 5.4499 -0.9791260     7.679997  
1 1 1 -3  5   8  o 92.380  3.3723 83.048  5.6684  79.860  6.6799  91.247  10.714  89.327  3.7390 95.433  5.6134 -6.106277      6.744660  
1 1 1 -3  5   9  o 72.783  3.0485 50.880  4.2963  45.035  5.3296  61.727  7.2603  67.066  3.9734 78.500  4.6243 -11.43427      6.096924  
1 1 1 -3  5   10 o 196.775 5.8214 389.911 22.903  395.310 32.894  384.831 31.907  198.084 8.3032 195.466 8.1617 2.618439       11.64286  
1 1 1 -3  5   11 o 246.647 7.3565 616.634 36.237  598.877 49.678  636.826 52.974  242.922 10.225 250.372 10.579 -7.449463      14.71293  
1 1 1 -3  5   12 o 56.541  1.7117 31.983  1.9341  31.444  2.6728  32.575  2.8021  56.043  2.3846 57.040  2.4562 -0.9968872     3.423389  
1 1 1 -3  5   13 o 120.511 3.5664 145.240 8.5512  137.524 11.416  155.104 12.907  116.912 4.8823 124.109 5.2000 -7.196976      7.132799  
1 1 1 -3  5   14 o 92.962  2.7632 86.102  5.0991  80.856  6.7360  93.142  7.8039  89.695  3.7549 96.229  4.0548 -6.533455      5.526411  
1 1 1 -3  5   15 o 29.935  1.0983 9.0205  0.6523  10.310  0.9213  7.7239  0.9237  32.095  1.4353 27.775  1.6628 4.320320       2.196567  
1 1 1 -3  5   16 o 159.486 4.7960 260.551 15.297  262.645 21.800  258.519 21.470  160.103 6.8081 158.869 6.7570 1.233978       9.592036  
1 1 1 -3  5   17 o 87.677  2.6111 76.953  4.5521  72.746  6.0592  82.404  6.8973  84.970  3.5655 90.385  3.8155 -5.415558      5.222155  
1 1 1 -3  5   18 o 34.033  1.5373 10.960  0.9865  9.7863  1.1844  13.619  1.7830  31.242  1.8955 36.825  2.4209 -5.582474      3.074678  
1 1 1 -3  5   19 o 63.462  1.9200 40.143  2.4134  37.631  3.1626  43.646  3.7344  61.133  2.5866 65.792  2.8380 -4.659000      3.839940  
1 1 1 -3  5   20 o 54.616  1.6676 30.094  1.8211  30.415  2.5595  29.765  2.5918  54.916  2.3304 54.315  2.3859 0.6014786      3.335119  
1 1 1 -3  5   21 f 26.247  1.2480 6.9130  0.6551  6.9130  0.6551  ?       ?       26.247  1.2480 ?       ?      ?              ?         
1 1 1 -3  5   22 o 38.006  1.2493 14.472  0.9457  16.345  1.4057  12.924  1.2782  40.238  1.7467 35.773  1.7865 4.465763       2.498556  
1 1 1 -3  5   23 o 30.139  1.6147 9.2700  0.9590  9.1570  1.2505  9.4313  1.4942  29.973  2.0861 30.305  2.4652 -0.3320446     3.229428  
1 1 1 -3  5   24 o 13.130  1.1401 1.7374  0.2994  1.7374  0.2994  ?       ?       13.130  1.1401 ?       ?      ?              ?         
1 1 1 -3  5   25 o 9.1452  1.5022 0.4417  0.2186  0.2306  0.2343  1.8629  0.6080  5.0996  1.8172 13.191  2.3927 -8.091181      3.004498  
1 1 1 -3  5   26 o 16.225  1.0804 2.6615  0.3506  2.6615  0.3506  ?       ?       16.225  1.0804 ?       ?      ?              ?         
1 1 1 -3  5   27 f 18.638  1.0491 3.6576  0.3521  3.7826  0.4203  3.3633  0.6448  19.303  1.0888 17.974  1.7937 1.329788       2.098292  
1 1 1 -3  5   28 o 6.7149  1.6635 0.4327  0.2313  0.4302  0.2543  0.4444  0.5557  6.3203  1.8771 7.1095  2.7469 -0.7891521     3.327062  
1 1 1 -3  5   29 o 12.175  2.3016 0.0000  0.0000  ?       ?       1.7171  0.5400  ?       ?      12.175  2.3016 ?              ?         
1 1 1 -3  5   30 o 16.074  1.1412 2.6767  0.3669  2.6767  0.3669  ?       ?       16.074  1.1412 ?       ?      ?              ?         
1 1 1 -3  5   31 o 5.2351  1.6343 0.1178  0.2681  0.1726  0.2888  -0.2226 0.7202  4.8265  1.9447 5.6436  2.6272 -0.8170214     3.268628  
1 1 1 -3  5   32 o 9.8513  1.7947 0.5529  0.2595  0.3081  0.2730  2.8431  0.8350  5.3718  1.9568 14.331  3.0091 -8.958994      3.589446  
1 1 1 -3  5   33 o 5.5544  1.9977 0.3629  0.2838  0.3629  0.2838  ?       ?       5.5544  1.9977 ?       ?      ?              ?         
1 1 1 -3  6   1  o 154.569 4.5666 239.741 14.099  232.921 19.362  247.441 20.572  152.245 6.3588 156.894 6.5560 -4.649445      9.133186  
1 1 1 -3  6   2  o 162.865 4.8104 266.550 15.649  258.974 21.484  275.112 22.839  160.420 6.6962 165.309 6.9080 -4.889404      9.620826  
1 1 1 -3  6   3  o 234.216 9.8624 556.269 46.198  556.269 46.198  ?       ?       234.216 9.8624 ?       ?      ?              ?         
1 1 1 -3  6   4  o 73.477  3.0642 54.044  4.5030  54.044  4.5030  ?       ?       73.477  3.0642 ?       ?      ?              ?         
1 1 1 -3  6   5  o 181.651 5.3537 329.386 19.359  312.076 25.912  351.256 29.125  176.304 7.3486 186.998 7.7876 -10.69405      10.70740  
1 1 1 -3  6   6  o 116.185 3.4219 134.363 7.9132  127.410 10.585  143.172 11.914  112.802 4.6919 119.567 4.9823 -6.764328      6.843739  
1 1 1 -3  6   7  o 213.076 8.9306 455.581 37.880  431.872 50.706  485.523 56.983  206.898 12.254 219.254 12.995 -12.35515      17.86125  
1 1 1 -3  6   8  o 51.264  1.5631 26.281  1.6021  25.943  2.2339  26.639  2.2990  50.925  2.1933 51.603  2.2276 -0.6783485     3.126162  
1 1 1 -3  6   9  f 216.107 6.4380 469.998 27.776  455.447 37.942  486.801 40.772  212.546 8.9256 219.669 9.2804 -7.122314      12.87603  
1 1 1 -3  6   10 o 354.273 15.142 0.0000  0.0000  ?       ?       1292.64 107.287 ?       ?      354.273 15.142 ?              ?         
1 1 1 -3  6   11 o 204.200 6.0725 421.114 24.730  403.743 33.490  441.943 36.672  199.648 8.3873 208.751 8.7837 -9.102646      12.14503  
1 1 1 -3  6   12 o 73.915  2.1870 54.496  3.2206  51.947  4.3317  57.646  4.8158  71.996  3.0083 75.833  3.1753 -3.836906      4.374010  
1 1 1 -3  6   13 o 123.090 5.1542 152.812 12.689  152.812 12.689  ?       ?       123.090 5.1542 ?       ?      ?              ?         
1 1 1 -3  6   14 o 117.852 3.5002 140.174 8.2475  142.633 11.846  137.861 11.490  118.847 4.9836 116.857 4.9162 1.989799       7.000360  
1 1 1 -3  6   15 o 142.788 4.2764 206.084 12.140  194.312 16.151  221.378 18.409  138.220 5.8423 147.356 6.2463 -9.135925      8.552709  
1 1 1 -3  6   16 o 33.151  1.3684 10.833  0.8910  11.940  1.4264  10.125  1.1409  34.512  2.0665 31.790  1.7944 2.722511       2.736870  
1 1 1 -3  6   17 o 30.451  1.4426 9.0381  0.8391  8.4793  1.0287  10.149  1.4506  29.092  1.7679 31.809  2.2802 -2.716642      2.885268  
1 1 1 -3  6   18 o 41.740  1.3307 17.358  1.0987  16.711  1.4388  18.263  1.7015  40.821  1.7623 42.658  1.9944 -1.836155      2.661438  
1 1 1 -3  6   19 o 50.091  1.5556 25.109  1.5479  24.184  2.0570  26.316  2.3503  49.047  2.0970 51.135  2.2981 -2.088573      3.111108  
1 1 1 -3  6   20 o 45.896  1.4424 20.898  1.3017  19.553  1.6716  22.971  2.0747  44.072  1.8965 47.719  2.1738 -3.647575      2.884776  
1 1 1 -3  6   21 o 54.201  1.6801 29.736  1.8183  31.621  2.6638  28.091  2.4882  55.801  2.3869 52.602  2.3651 3.199253       3.360242  
1 1 1 -3  6   22 o 28.919  1.6694 8.6235  0.9545  9.3829  1.2965  7.7250  1.4103  30.377  2.1340 27.461  2.5677 2.915689       3.338746  
1 1 1 -3  6   23 o 28.679  1.0849 8.3991  0.6154  9.0628  0.8335  7.6037  0.9125  29.965  1.3907 27.392  1.6656 2.573032       2.169891  
1 1 1 -3  6   24 o 16.383  2.0744 0.0000  0.0000  ?       ?       2.7600  0.6797  ?       ?      16.383  2.0744 ?              ?         
1 1 1 -3  6   25 o 32.868  1.1459 11.027  0.7516  11.989  1.0749  10.106  1.0515  34.293  1.5672 31.442  1.6721 2.850122       2.291741  
1 1 1 -3  6   26 o 25.382  1.1146 6.3459  0.5440  9.4106  0.8580  4.2859  0.7035  30.369  1.4126 20.395  1.7246 9.973862       2.229262  
1 1 1 -3  6   27 o 11.811  1.7173 1.9924  0.3147  2.2481  0.3472  0.8149  0.7451  14.841  1.1696 8.7807  3.2293 6.059928       3.434570  
1 1 1 -3  6   28 o 4.4972  1.8180 0.1119  0.2536  0.1119  0.2536  ?       ?       4.4972  1.8180 ?       ?      ?              ?         
1 1 1 -3  6   29 o 17.109  1.1619 3.0428  0.3976  3.0428  0.3976  ?       ?       17.109  1.1619 ?       ?      ?              ?         
1 1 1 -3  6   30 o 5.4968  1.7114 -0.0650 0.2618  -0.1806 0.2832  0.6147  0.6867  3.5868  1.6611 7.4069  2.9927 -3.820146      3.422784  
1 1 1 -3  6   31 o 8.0631  1.2947 0.9613  0.2725  1.4110  0.3150  -0.3764 0.5434  11.479  1.3723 4.6478  2.1958 6.830720       2.589355  
1 1 1 -3  6   32 o 3.9234  1.3271 -0.2692 0.2588  -0.1880 0.2963  -0.5304 0.5315  3.5865  1.6756 4.2602  2.0584 -0.6737497     2.654151  
1 1 1 -3  6   33 o 8.2318  1.8318 0.8175  0.2937  0.8175  0.2937  ?       ?       8.2318  1.8318 ?       ?      ?              ?         
1 1 1 -3  7   2  o 183.053 5.4065 336.370 19.754  324.154 26.924  350.612 29.071  179.485 7.5005 186.620 7.7888 -7.135849      10.81309  
1 1 1 -3  7   3  o 110.500 3.2602 121.925 7.1865  117.134 9.7508  127.621 10.633  108.136 4.5086 112.864 4.7104 -4.728195      6.520396  
1 1 1 -3  7   4  o 236.768 6.9922 559.752 32.904  526.743 43.693  602.998 50.011  228.820 9.5474 244.716 10.218 -15.89644      13.98443  
1 1 1 -3  7   5  o 264.155 11.109 702.450 58.340  662.451 77.580  754.506 88.504  255.690 15.171 272.619 16.232 -16.92921      22.21798  
1 1 1 -3  7   6  o 68.425  2.0210 46.644  2.7564  44.577  3.7184  49.165  4.1069  66.750  2.7853 70.100  2.9293 -3.349174      4.042096  
1 1 1 -3  7   7  o 129.547 5.4405 0.0000  0.0000  ?       ?       168.197 14.096  ?       ?      129.547 5.4405 ?              ?         
1 1 1 -3  7   8  o 63.212  1.8868 39.904  2.3814  38.653  3.2567  41.342  3.4912  62.150  2.6200 64.274  2.7159 -2.124210      3.773642  
1 1 1 -3  7   9  o 70.757  2.0964 49.666  2.9462  46.489  3.9000  53.890  4.4966  68.148  2.8615 73.366  3.0645 -5.218536      4.192713  
1 1 1 -3  7   10 o 54.668  2.0132 29.188  2.0244  31.803  3.7475  28.110  2.4056  56.341  3.3258 52.996  2.2697 3.345226       4.026411  
1 1 1 -3  7   11 o 146.186 4.3452 212.870 12.575  197.982 16.436  233.887 19.527  140.154 5.8635 152.217 6.4143 -12.06253      8.690456  
1 1 1 -3  7   12 o 87.951  2.6002 77.051  4.5457  72.521  6.0384  82.977  6.9057  85.002  3.5519 90.899  3.7985 -5.897537      5.200469  
1 1 1 -3  7   13 o 144.592 5.3457 210.776 14.297  206.347 17.142  220.898 25.914  142.688 6.0068 146.497 8.8445 -3.809448      10.69148  
1 1 1 -3  7   14 o 48.024  1.4445 23.102  1.3871  22.849  1.9369  23.369  1.9875  47.755  2.0279 48.293  2.0577 -0.5383797     2.889068  
1 1 1 -3  7   15 o 102.562 4.3509 107.290 8.9191  105.205 12.352  109.561 12.892  101.545 6.0820 103.578 6.2235 -2.032768      8.701888  
1 1 1 -3  7   16 f 94.902  2.8377 89.688  5.3254  83.289  6.9360  98.877  8.3119  90.877  3.8161 98.928  4.2010 -8.051224      5.675495  
1 1 1 -3  7   17 o 94.928  2.8418 90.955  5.3797  87.533  7.2847  95.060  7.9787  93.000  3.9165 96.855  4.1189 -3.855034      5.683690  
1 1 1 -3  7   18 o 62.204  1.8978 38.223  2.3219  35.051  2.9775  43.145  3.7090  59.004  2.5231 65.405  2.8354 -6.401028      3.795508  
1 1 1 -3  7   19 o 22.949  1.0840 4.5381  0.4236  3.9638  0.4743  6.8030  0.9420  19.886  1.1926 26.013  1.8106 -6.126520      2.168047  
1 1 1 -3  7   20 o 28.813  1.5007 8.1839  0.6857  8.0558  0.7620  8.7294  1.5724  28.323  1.3451 29.302  2.6831 -0.9788971     3.001401  
1 1 1 -3  7   21 o 28.357  1.3881 8.1826  0.7829  7.5071  1.1351  8.7953  1.0812  27.214  2.0856 29.501  1.8324 -2.287920      2.776238  
1 1 1 -3  7   22 o 31.968  1.1477 10.392  0.7249  10.710  0.9627  9.9754  1.1018  32.567  1.4780 31.368  1.7562 1.198608       2.295328  
1 1 1 -3  7   23 o 22.964  1.1954 5.3182  0.5490  5.3182  0.5490  ?       ?       22.964  1.1954 ?       ?      ?              ?         
1 1 1 -3  7   24 f 13.151  1.1897 1.7474  0.3129  1.7474  0.3129  ?       ?       13.151  1.1897 ?       ?      ?              ?         
1 1 1 -3  7   25 o 37.852  1.8470 0.0000  0.0000  ?       ?       14.784  1.3983  ?       ?      37.852  1.8470 ?              ?         
1 1 1 -3  7   26 o 20.618  1.0135 4.0535  0.3836  3.6375  0.4502  5.1549  0.7326  18.905  1.1908 22.330  1.6404 -3.425646      2.027035  
1 1 1 -3  7   27 o 10.708  1.8166 1.7076  0.3055  1.8565  0.3209  0.2678  0.9980  13.472  1.1912 7.9446  3.4324 5.527056       3.633182  
1 1 1 -3  7   28 f 6.4150  1.4418 0.4714  0.2657  0.7606  0.2983  -0.6399 0.5848  8.2314  1.8560 4.5986  2.2068 3.632812       2.883549  
1 1 1 -3  7   29 o 17.246  1.4041 3.3625  0.4308  3.4797  0.5134  3.0835  0.7921  18.174  1.4126 16.318  2.4271 1.855913       2.808239  
1 1 1 -3  7   30 o 4.9879  1.4668 0.1284  0.2558  0.3179  0.2896  -0.5455 0.5461  5.5341  2.0153 4.4417  2.1318 1.092394       2.933628  
1 1 1 -3  7   31 o 6.0059  2.5957 0.0000  0.0000  ?       ?       0.2413  0.5712  ?       ?      6.0059  2.5957 ?              ?         
1 1 1 -3  8   1  o 204.780 6.0495 420.679 24.733  406.634 33.797  436.872 36.291  201.128 8.4020 208.432 8.7058 -7.304016      12.09891  
1 1 1 -3  8   2  o 201.077 8.4142 406.544 33.739  427.112 50.069  389.435 45.664  205.676 12.172 196.478 11.621 9.197830       16.82834  
1 1 1 -3  8   3  o 163.751 6.8299 269.517 22.362  265.755 31.182  273.500 32.086  162.581 9.5898 164.920 9.7277 -2.339233      13.65985  
1 1 1 -3  8   4  o 82.047  2.4444 67.211  4.0039  64.965  5.4690  69.805  5.8780  80.574  3.3937 83.520  3.5189 -2.945503      4.888784  
1 1 1 -3  8   5  o 189.337 5.5795 358.733 21.073  344.493 28.588  375.679 31.185  185.252 7.7159 193.422 8.0615 -8.170059      11.15897  
1 1 1 -3  8   6  o 116.515 3.4530 135.834 8.0383  132.231 11.069  139.855 11.693  114.885 4.8173 118.144 4.9484 -3.259308      6.906044  
1 1 1 -3  8   7  o 264.028 7.9060 699.353 41.414  655.709 54.591  758.527 63.565  254.553 10.723 273.503 11.621 -18.94963      15.81198  
1 1 1 -3  8   8  o 36.435  1.1465 13.276  0.8353  13.469  1.1964  13.092  1.1667  36.694  1.6302 36.177  1.6126 0.5172424      2.293034  
1 1 1 -3  8   9  o 54.313  1.6191 29.343  1.7505  27.759  2.3430  31.346  2.6337  52.664  2.2244 55.961  2.3532 -3.296680      3.238144  
1 1 1 -3  8   10 o 40.648  1.2678 16.281  1.0203  14.840  1.3327  18.321  1.5860  38.509  1.7304 42.787  1.8534 -4.277729      2.535623  
1 1 1 -3  8   11 o 29.784  1.3663 8.8757  0.8139  8.8757  0.8139  ?       ?       29.784  1.3663 ?       ?      ?              ?         
1 1 1 -3  8   12 o 30.794  0.9973 9.4344  0.6117  8.9232  0.8205  10.074  0.9176  29.861  1.3739 31.727  1.4461 -1.865646      1.994693  
1 1 1 -3  8   13 o 65.023  2.7357 42.520  3.5542  41.679  4.9004  43.453  5.1626  64.352  3.8075 65.694  3.9293 -1.342300      5.471408  
1 1 1 -3  8   14 o 140.848 6.0872 201.837 16.857  183.947 21.590  229.772 26.979  133.330 8.0963 148.366 9.0920 -15.03600      12.17435  
1 1 1 -3  8   15 o 111.835 3.3351 125.774 7.4150  118.451 9.8580  135.316 11.253  108.164 4.5570 115.506 4.8710 -7.342339      6.670248  
1 1 1 -3  8   16 o 60.542  1.8130 36.597  2.1850  34.690  2.9249  39.006  3.2869  58.775  2.4882 62.308  2.6376 -3.533291      3.626050  
1 1 1 -3  8   17 o 41.181  1.3346 16.975  1.0901  16.694  1.4461  17.344  1.6591  40.796  1.7723 41.566  1.9958 -0.7695160     2.669138  
1 1 1 -3  8   18 f 60.726  1.8538 36.974  2.2354  35.272  2.9618  39.226  3.4074  59.138  2.5042 62.315  2.7340 -3.176517      3.707519  
1 1 1 -3  8   19 o 34.019  1.8440 10.554  1.1367  9.1651  1.3167  14.619  2.2525  30.132  2.1848 37.905  2.9713 -7.773357      3.688084  
1 1 1 -3  8   20 o 36.488  1.2414 13.172  0.8783  12.437  1.1004  14.463  1.4580  35.144  1.5655 37.832  1.9269 -2.687630      2.482744  
1 1 1 -3  8   21 o 24.032  1.7906 0.0000  0.0000  ?       ?       5.8468  0.8606  ?       ?      24.032  1.7906 ?              ?         
1 1 1 -3  8   22 o 38.473  1.2675 14.523  0.9421  13.197  1.1676  16.997  1.5949  36.097  1.6172 40.849  1.9522 -4.751194      2.535094  
1 1 1 -3  8   23 o 17.206  1.1846 3.2180  0.3477  3.4431  0.4072  2.6115  0.6683  18.482  1.1015 15.930  2.0977 2.551394       2.369299  
1 1 1 -3  8   24 o 22.836  1.0670 5.1887  0.4615  4.9493  0.5623  5.6824  0.8077  22.106  1.2718 23.565  1.7136 -1.459454      2.134048  
1 1 1 -3  8   25 o 18.827  1.8315 0.0000  0.0000  ?       ?       3.6679  0.6896  ?       ?      18.827  1.8315 ?              ?         
1 1 1 -3  8   26 o 17.022  1.0599 2.5848  0.3145  2.2156  0.3558  3.9059  0.6730  14.722  1.2083 19.321  1.7417 -4.599259      2.119778  
1 1 1 -3  8   27 o 15.561  1.4364 1.1799  0.2849  0.8043  0.2969  5.5555  1.0133  8.5770  1.7893 22.544  2.2474 -13.96738      2.872720  
1 1 1 -3  8   28 o 4.9032  1.9276 0.1915  0.2763  0.1915  0.2763  ?       ?       4.9032  1.9276 ?       ?      ?              ?         
1 1 1 -3  8   29 o 6.4607  1.9540 0.4811  0.2739  0.4811  0.2739  ?       ?       6.4607  1.9540 ?       ?      ?              ?         
1 1 1 -3  8   31 o 3.8082  1.4087 -0.8944 0.2847  -0.8916 0.3003  -0.9189 0.8955  2.5023  1.2629 5.1141  2.5185 -2.611753      2.817431  
1 1 1 -3  8   32 o 5.4452  1.8336 -0.6778 0.5264  -1.4756 0.6627  0.6863  0.8665  3.8243  1.9244 7.0660  3.1217 -3.241706      3.667173  
1 1 1 -3  9   1  o 65.141  1.9241 42.246  2.4978  40.162  3.3645  44.804  3.7281  63.361  2.6551 66.921  2.7854 -3.560486      3.848124  
1 1 1 -3  9   2  o 48.267  1.4524 23.303  1.4020  23.301  1.9736  23.305  1.9921  48.266  2.0445 48.269  2.0635 -0.3684998E-02 2.904832  
1 1 1 -3  9   3  o 441.121 13.253 1979.79 116.516 1886.52 157.056 2093.96 173.764 429.857 18.268 452.386 19.205 -22.52863      26.50619  
1 1 1 -3  9   4  o 248.812 7.3572 623.907 36.607  618.233 51.313  629.787 52.240  247.669 10.359 249.956 10.450 -2.286407      14.71433  
1 1 1 -3  9   5  o 171.593 5.0590 295.143 17.331  285.240 23.673  306.582 25.441  168.512 7.0241 174.673 7.2825 -6.161118      10.11795  
1 1 1 -3  9   6  o 129.876 3.8379 168.902 9.9534  163.741 13.626  174.807 14.575  127.760 5.3326 131.991 5.5210 -4.231522      7.675833  
1 1 1 -3  9   7  o 362.482 10.976 1350.84 79.312  1291.22 107.081 1423.30 118.048 353.944 15.127 371.021 15.908 -17.07681      21.95224  
1 1 1 -3  9   8  o 164.295 4.8621 272.156 15.975  269.977 22.405  274.410 22.783  163.632 6.8462 164.958 6.9057 -1.326111      9.724102  
1 1 1 -3  9   9  o 120.130 3.5551 144.149 8.4952  136.214 11.326  154.356 12.845  116.398 4.8651 123.863 5.1853 -7.464195      7.110278  
1 1 1 -3  9   10 o 102.516 3.0434 105.005 6.2088  99.735  8.2987  111.704 9.3576  99.628  4.1648 105.403 4.4390 -5.774414      6.086882  
1 1 1 -3  9   11 o 29.539  1.3583 7.1470  0.6740  6.0348  0.7481  11.940  1.5531  24.555  1.5234 34.523  2.2493 -9.967962      2.716596  
1 1 1 -3  9   12 o 67.224  2.8328 45.094  3.7797  42.397  4.9908  48.722  5.7879  64.906  3.8446 69.542  4.1614 -4.635658      5.665569  
1 1 1 -3  9   13 f 72.552  2.1616 52.357  3.1111  48.952  4.0979  56.990  4.7799  69.809  2.9350 75.295  3.1741 -5.485626      4.323116  
1 1 1 -3  9   14 o 125.825 3.7690 159.167 9.3991  148.207 12.337  174.330 14.511  120.807 5.1060 130.843 5.5452 -10.03590      7.537949  
1 1 1 -3  9   15 o 49.056  1.4839 24.104  1.4546  23.555  2.0070  24.712  2.1111  48.470  2.0703 49.642  2.1264 -1.172237      2.967752  
1 1 1 -3  9   16 o 14.761  0.7939 2.1604  0.2332  1.9569  0.3121  2.4178  0.3510  13.981  1.1162 15.540  1.1294 -1.559274      1.587862  
1 1 1 -3  9   17 o 68.301  2.9215 47.029  3.9562  43.502  5.1965  51.892  6.1017  65.342  3.9764 71.261  4.2813 -5.918800      5.843019  
1 1 1 -3  9   18 o 39.343  1.5409 15.804  1.1473  14.998  1.9435  16.235  1.4214  38.507  2.5236 40.180  1.7687 -1.673203      3.081752  
1 1 1 -3  9   19 o 40.148  1.3216 16.163  1.0471  15.665  1.3646  16.876  1.6330  39.427  1.7306 40.870  1.9978 -1.443100      2.643145  
1 1 1 -3  9   20 o 29.938  1.1589 8.8130  0.6605  8.3242  0.8078  9.7994  1.1475  28.754  1.4047 31.122  1.8436 -2.368046      2.317769  
1 1 1 -3  9   21 o 34.043  1.2015 11.526  0.7912  10.920  0.9883  12.608  1.3203  32.870  1.5033 35.216  1.8747 -2.345608      2.402997  
1 1 1 -3  9   22 o 20.052  1.1942 4.4135  0.4392  5.2398  0.5590  3.0809  0.7099  22.782  1.2269 17.322  2.0491 5.459381       2.388305  
1 1 1 -3  9   23 o 11.953  1.4095 1.2278  0.2444  1.1104  0.2636  1.9474  0.6527  10.473  1.2586 13.434  2.5223 -2.960445      2.818914  
1 1 1 -3  9   24 o 21.336  1.1828 4.6136  0.5047  4.6136  0.5047  ?       ?       21.336  1.1828 ?       ?      ?              ?         
1 1 1 -3  9   25 o 3.1975  1.5193 -0.3113 0.2635  -0.3113 0.2635  ?       ?       3.1975  1.5193 ?       ?      ?              ?         
1 1 1 -3  9   26 o 32.470  1.6678 10.723  1.0449  14.893  1.7838  8.5439  1.2892  36.885  2.4181 28.055  2.2977 8.829689       3.335662  
1 1 1 -3  9   27 o 17.579  1.1130 3.2901  0.3519  3.2994  0.4171  3.2672  0.6558  17.857  1.1678 17.302  1.8951 0.5551300      2.226026  
1 1 1 -3  9   28 o 9.1605  1.7017 0.9603  0.2701  0.9363  0.3010  1.0595  0.6123  9.2042  1.6989 9.1168  2.9491 0.8736801E-01  3.403449  
1 1 1 -3  9   30 o 6.0127  2.8854 0.0000  0.0000  ?       ?       -0.4716 0.9996  ?       ?      6.0127  2.8854 ?              ?         
1 1 1 -3  9   31 o 6.9125  2.9006 0.6197  0.6775  0.6197  0.6775  ?       ?       6.9125  2.9006 ?       ?      ?              ?         
1 1 1 -3  10  1  o 269.598 7.9856 733.204 43.054  739.542 61.387  727.068 60.401  270.735 11.337 268.461 11.249 2.274658       15.97128  
1 1 1 -3  10  2  o 300.402 8.9335 909.369 53.476  866.683 72.006  961.869 79.854  292.674 12.301 308.130 12.958 -15.45645      17.86703  
1 1 1 -3  10  3  o 300.560 8.9590 916.426 53.849  924.064 76.774  909.030 75.550  301.775 12.720 299.344 12.619 2.430542       17.91796  
1 1 1 -3  10  4  o 170.459 5.0360 292.025 17.164  287.961 23.932  296.329 24.630  169.245 7.0701 171.673 7.1735 -2.427933      10.07205  
1 1 1 -3  10  5  o 158.641 4.6858 252.785 14.857  247.016 20.548  259.104 21.506  156.756 6.5541 160.527 6.6985 -3.771133      9.371552  
1 1 1 -3  10  6  o 81.834  2.4166 66.941  3.9487  64.715  5.4000  69.499  5.7890  80.378  3.3591 83.291  3.4752 -2.912857      4.833263  
1 1 1 -3  10  7  o 138.581 4.0947 193.226 11.346  190.631 15.830  195.968 16.270  137.631 5.7509 139.532 5.8303 -1.901016      8.189304  
1 1 1 -3  10  8  o 96.519  3.5047 92.891  6.3064  91.498  7.6165  95.927  11.247  95.476  3.9887 97.562  5.7638 -2.085838      7.009376  
1 1 1 -3  10  9  o 45.952  1.9536 21.163  1.7951  21.235  2.5148  21.089  2.5632  46.032  2.7315 45.872  2.7938 0.1599464      3.907286  
1 1 1 -3  10  10 o 52.017  2.1962 26.879  2.2646  25.228  2.9762  29.149  3.4902  50.147  2.9675 53.887  3.2384 -3.739880      4.392384  
1 1 1 -3  10  11 o 63.714  1.8960 40.465  2.4044  38.277  3.2158  43.240  3.6208  61.778  2.6027 65.649  2.7577 -3.871258      3.791949  
1 1 1 -3  10  12 o 67.904  2.5170 44.970  3.0970  43.124  3.6380  49.827  5.9024  65.539  2.7754 70.269  4.1999 -4.730011      5.034086  
1 1 1 -3  10  13 o 103.663 3.0880 107.895 6.3676  101.702 8.4886  115.864 9.6293  100.321 4.2307 107.005 4.4994 -6.684372      6.176097  
1 1 1 -3  10  14 o 76.088  2.2757 57.863  3.4435  54.860  4.5880  61.737  5.2110  73.857  3.1060 78.318  3.3268 -4.460068      4.551350  
1 1 1 -3  10  15 o 46.212  2.0198 20.696  1.8228  17.967  2.2945  25.365  3.0012  42.253  2.7152 50.170  2.9911 -7.917080      4.039646  
1 1 1 -3  10  16 o 69.142  2.9528 48.219  4.0523  44.752  5.3458  52.901  6.2131  66.297  4.0317 71.987  4.3154 -5.689827      5.905681  
1 1 1 -3  10  17 o 19.654  0.7901 3.8506  0.3096  4.1371  0.4604  3.6140  0.4183  20.318  1.1330 18.991  1.1014 1.326754       1.580162  
1 1 1 -3  10  18 o 47.817  1.4636 23.080  1.3989  22.662  1.9395  23.533  2.0195  47.371  2.0471 48.263  2.0922 -0.8917694     2.927126  
1 1 1 -3  10  19 f 5.2381  1.8308 0.2462  0.2368  0.2462  0.2368  ?       ?       5.2381  1.8308 ?       ?      ?              ?         
1 1 1 -3  10  20 f 27.308  1.1214 7.3555  0.5798  6.9950  0.7056  8.1050  1.0173  26.345  1.3391 28.271  1.7993 -1.925224      2.242889  
1 1 1 -3  10  22 o 14.538  1.5522 2.6804  0.3479  3.1857  0.4109  1.4018  0.6536  17.767  1.1563 11.308  2.8810 6.459064       3.104369  
1 1 1 -3  10  23 o 24.032  1.1090 6.0189  0.5199  6.6556  0.6891  5.1780  0.7920  25.603  1.3458 22.461  1.7630 3.141420       2.217923  
1 1 1 -3  10  24 o 14.734  1.4106 1.8325  0.3257  1.6063  0.3543  3.0642  0.8270  12.531  1.4138 16.936  2.4413 -4.404981      2.821176  
1 1 1 -3  10  25 o 33.359  1.2189 11.642  0.8116  12.686  1.1677  10.666  1.1287  34.846  1.6755 31.873  1.7706 2.973822       2.437725  
1 1 1 -3  10  26 f 10.710  1.8139 1.1235  0.2817  1.0466  0.3011  1.6620  0.7964  9.9968  1.5062 11.424  3.3004 -1.427401      3.627796  
1 1 1 -3  10  27 o 12.738  1.4692 1.8090  0.3025  1.7807  0.3444  1.9046  0.6333  13.016  1.3228 12.459  2.6238 0.5571127      2.938430  
1 1 1 -3  10  28 o 6.1143  2.0217 0.4237  0.2876  0.4237  0.2876  ?       ?       6.1143  2.0217 ?       ?      ?              ?         
1 1 1 -3  10  29 o 4.0855  1.4445 -1.5086 0.4970  -2.2501 0.8149  -1.0693 0.6272  4.0203  2.0342 4.1508  2.0515 -0.1305051     2.889054  
1 1 1 -3  10  30 o 11.743  1.5470 1.5283  0.3633  1.5283  0.3633  ?       ?       11.743  1.5470 ?       ?      ?              ?         
1 1 1 -3  11  1  o 356.387 10.709 1296.79 76.169  1250.92 103.729 1350.46 112.210 349.736 14.830 363.038 15.454 -13.30200      21.41846  
1 1 1 -3  11  2  o 309.922 9.2681 978.112 57.402  956.495 79.310  1001.90 83.188  306.403 12.942 313.442 13.270 -7.039154      18.53621  
1 1 1 -3  11  3  o 189.001 7.9015 359.981 29.868  359.981 29.868  ?       ?       189.001 7.9015 ?       ?      ?              ?         
1 1 1 -3  11  4  o 85.284  2.5149 72.779  4.2855  71.001  5.9074  74.755  6.2263  84.187  3.5085 86.380  3.6040 -2.192627      5.029742  
1 1 1 -3  11  5  o 153.714 4.5473 237.922 13.976  234.641 19.481  241.400 20.060  152.631 6.3819 154.796 6.4794 -2.165726      9.094606  
1 1 1 -3  11  6  o 46.309  1.9638 21.157  1.8004  23.736  2.7995  19.339  2.3510  48.676  2.8757 43.942  2.6751 4.733967       3.927583  
1 1 1 -3  11  7  o 99.250  4.1557 99.343  8.2483  98.589  11.569  100.122 11.763  98.871  5.8507 99.629  5.9033 -0.7580490     8.311434  
1 1 1 -3  11  8  o 47.656  1.4319 22.502  1.3545  20.916  1.7875  24.641  2.0757  45.707  1.9555 49.606  2.0922 -3.899208      2.863754  
1 1 1 -3  11  9  o 111.940 4.6947 0.0000  0.0000  ?       ?       126.333 10.511  ?       ?      111.940 4.6947 ?              ?         
1 1 1 -3  11  10 o 31.669  1.4119 0.0000  0.0000  ?       ?       10.038  0.8943  ?       ?      31.669  1.4119 ?              ?         
1 1 1 -3  11  11 o 76.717  2.2848 58.890  3.4923  56.108  4.6991  62.322  5.2196  74.713  3.1448 78.720  3.3153 -4.006340      4.569549  
1 1 1 -3  11  12 f 81.752  3.4369 67.299  5.6194  67.299  5.6194  ?       ?       81.752  3.4369 ?       ?      ?              ?         
1 1 1 -3  11  13 o 73.880  3.1250 54.761  4.5906  51.295  6.1058  59.266  6.9626  71.239  4.2854 76.522  4.5494 -5.283577      6.249925  
1 1 1 -3  11  14 o 50.062  2.1615 24.799  2.1395  22.356  2.7810  28.342  3.3490  47.109  2.9516 53.015  3.1585 -5.905598      4.322994  
1 1 1 -3  11  16 o 59.174  1.7823 35.321  2.1069  34.300  2.8982  36.465  3.0684  58.276  2.4866 60.071  2.5540 -1.794323      3.564525  
1 1 1 -3  11  18 o 10.476  1.2999 1.1029  0.2724  1.1029  0.2724  ?       ?       10.476  1.2999 ?       ?      ?              ?         
1 1 1 -3  11  19 o 58.231  1.7802 34.749  2.0724  34.090  2.8811  35.456  2.9834  57.670  2.4979 58.792  2.5372 -1.121338      3.560464  
1 1 1 -3  11  20 o 17.958  0.7758 3.2409  0.2785  3.3473  0.4015  3.1424  0.3865  18.241  1.1006 17.674  1.0935 0.5663548      1.551510  
1 1 1 -3  11  21 f 4.1248  1.7211 0.0386  0.2364  0.0386  0.2364  ?       ?       4.1248  1.7211 ?       ?      ?              ?         
1 1 1 -3  11  22 o 10.049  1.2690 1.5712  0.3491  2.4833  0.3944  -1.7306 0.7505  15.660  1.2594 4.4370  2.2035 11.22338       2.538007  
1 1 1 -3  11  24 o 18.049  1.4074 3.3522  0.5080  3.3522  0.5080  ?       ?       18.049  1.4074 ?       ?      ?              ?         
1 1 1 -3  11  25 f 16.514  1.2753 2.8026  0.4212  2.8026  0.4212  ?       ?       16.514  1.2753 ?       ?      ?              ?         
1 1 1 -3  11  26 o 6.7455  2.8563 0.0000  0.0000  ?       ?       0.3121  0.6669  ?       ?      6.7455  2.8563 ?              ?         
1 1 1 -3  11  27 o 7.1181  2.2791 -0.0784 0.6343  -0.5191 0.7540  0.9883  1.1731  5.4209  2.5731 8.8153  3.7624 -3.394354      4.558140  
1 1 1 -3  11  28 o 5.7114  2.5247 0.0000  0.0000  ?       ?       0.0968  0.5679  ?       ?      5.7114  2.5247 ?              ?         
1 1 1 -3  11  29 o 11.812  2.5188 0.0000  0.0000  ?       ?       1.8051  0.5774  ?       ?      11.812  2.5188 ?              ?         
1 1 1 -3  11  30 o 9.4626  2.8805 0.0000  0.0000  ?       ?       1.3700  0.5939  ?       ?      9.4626  2.8805 ?              ?         
1 1 1 -3  12  1  o 220.100 6.5377 488.823 28.711  470.157 39.027  510.844 42.389  215.589 9.0513 224.612 9.4360 -9.023438      13.07532  
1 1 1 -3  12  2  o 163.602 4.8431 269.230 15.827  261.677 21.748  277.735 23.078  161.184 6.7462 166.020 6.9505 -4.835632      9.686111  
1 1 1 -3  12  3  o 23.201  1.1152 4.2980  0.4300  3.5829  0.4749  7.5539  1.0133  18.926  1.2546 27.476  1.8440 -8.549931      2.230325  
1 1 1 -3  12  4  o 160.575 6.7950 261.664 21.738  249.216 29.238  277.050 32.505  156.410 9.3466 164.740 9.8656 -8.330750      13.59003  
1 1 1 -3  12  5  o 108.494 3.2126 117.290 6.9249  110.099 9.1802  126.784 10.548  104.686 4.3846 112.301 4.6965 -7.614494      6.425123  
1 1 1 -3  12  6  o 110.071 3.2521 121.714 7.1520  118.469 9.8487  125.334 10.403  108.530 4.5373 111.613 4.6602 -3.082741      6.504228  
1 1 1 -3  12  7  o 24.433  0.8817 5.8142  0.4239  6.8782  0.6780  5.1311  0.5432  26.219  1.2929 22.646  1.1993 3.572493       1.763494  
1 1 1 -3  12  9  o 80.187  2.8876 65.521  4.4535  62.066  7.2804  67.586  5.6295  78.388  4.6438 81.985  3.4333 -3.597244      5.775163  
1 1 1 -3  12  10 o 127.234 3.8103 164.044 9.6789  159.031 13.227  169.822 14.201  125.184 5.2829 129.285 5.4922 -4.101120      7.620599  
1 1 1 -3  12  11 o 112.562 4.8100 129.801 10.801  135.621 15.966  124.890 14.667  114.813 6.9532 110.310 6.6482 4.502884       9.620064  
1 1 1 -3  12  12 o 58.564  3.5577 34.555  4.1670  34.555  4.1670  ?       ?       58.564  3.5577 ?       ?      ?              ?         
1 1 1 -3  12  13 o 26.064  1.3195 0.0000  0.0000  ?       ?       6.8036  0.6878  ?       ?      26.064  1.3195 ?              ?         
1 1 1 -3  12  14 o 28.419  1.3687 0.0000  0.0000  ?       ?       8.0926  0.7779  ?       ?      28.419  1.3687 ?              ?         
1 1 1 -3  12  17 o 26.530  0.9502 7.0433  0.5029  6.4299  0.6872  7.7504  0.7379  25.290  1.3587 27.769  1.3287 -2.479053      1.900414  
1 1 1 -3  12  18 o 50.969  1.5598 26.444  1.5894  25.896  2.2089  27.033  2.2887  50.429  2.1901 51.510  2.2217 -1.081264      3.119689  
1 1 1 -3  12  19 o 26.609  1.2949 0.0000  0.0000  ?       ?       7.1374  0.6891  ?       ?      26.609  1.2949 ?              ?         
1 1 1 -3  12  20 o 16.939  1.7259 3.4959  0.4887  5.0214  0.6483  1.4877  0.7438  22.254  1.4565 11.624  3.1294 10.63002       3.451738  
1 1 1 -3  12  21 o 6.3113  2.7697 0.0000  0.0000  ?       ?       -0.0889 0.6702  ?       ?      6.3113  2.7697 ?              ?         
1 1 1 -3  12  22 o 5.0399  1.8534 0.2139  0.2454  0.2139  0.2454  ?       ?       5.0399  1.8534 ?       ?      ?              ?         
1 1 1 -3  12  23 o 20.477  1.2072 4.2739  0.4944  4.2739  0.4944  ?       ?       20.477  1.2072 ?       ?      ?              ?         
1 1 1 -3  12  25 o 9.2896  2.5451 1.1175  0.6719  1.2449  0.8100  0.8366  1.2029  9.7011  3.3864 8.8780  3.8003 0.8230991      5.090153  
1 1 1 -3  12  26 o 18.436  1.1611 3.5073  0.3885  3.3245  0.4571  3.9825  0.7371  17.846  1.2808 19.025  1.9371 -1.178831      2.322227  
1 1 1 -3  12  27 f 7.6921  2.7833 0.0000  0.0000  ?       ?       0.7398  0.5516  ?       ?      7.6921  2.7833 ?              ?         
1 1 1 -3  12  29 o 10.404  1.5342 1.6460  0.3114  2.0778  0.3685  0.5679  0.5823  13.915  1.3242 6.8937  2.7679 7.021172       3.068387  
1 1 1 -3  12  30 o 18.807  1.1140 3.0297  0.3546  2.2651  0.3936  6.3251  0.8170  14.335  1.3727 23.278  1.7549 -8.943660      2.228025  
1 1 1 -3  13  1  o 221.342 8.1267 509.505 34.563  481.005 56.451  526.596 43.715  215.427 13.102 227.256 9.6180 -11.82841      16.25330  
1 1 1 -3  13  2  o 102.058 3.0175 103.960 6.1305  98.432  8.2059  110.941 9.2227  99.018  4.1436 105.097 4.3877 -6.078476      6.035039  
1 1 1 -3  13  3  o 149.381 4.4265 225.296 13.224  223.953 18.586  226.674 18.819  148.934 6.2396 149.827 6.2803 -0.8925629     8.852928  
1 1 1 -3  13  4  o 84.320  2.4903 70.952  4.1816  67.349  5.6089  75.461  6.2742  81.931  3.4230 86.709  3.6180 -4.777458      4.980621  
1 1 1 -3  13  5  o 98.042  2.8982 96.382  5.6698  92.699  7.7087  100.722 8.3686  96.019  4.0142 100.065 4.1816 -4.046097      5.796477  
1 1 1 -3  13  6  o 23.604  0.8704 5.5314  0.4091  4.9002  0.5534  6.2922  0.6075  22.130  1.2503 25.077  1.2113 -2.947405      1.740815  
1 1 1 -3  13  7  o 73.992  2.1951 54.971  3.2482  54.621  4.5705  55.328  4.6173  73.754  3.0985 74.229  3.1102 -0.4748917     4.390168  
1 1 1 -3  13  8  o 153.764 6.6714 244.729 20.372  229.369 26.955  265.190 31.110  148.429 9.0800 159.099 9.7768 -10.67010      13.34290  
1 1 1 -3  13  9  o 145.112 6.2866 218.916 18.193  209.603 24.631  230.095 26.987  141.869 8.6810 148.354 9.0954 -6.485260      12.57323  
1 1 1 -3  13  10 o 108.449 3.2247 119.017 6.9917  117.035 9.7290  121.134 10.054  107.526 4.5240 109.371 4.5965 -1.845467      6.449387  
1 1 1 -3  13  11 o 35.933  1.6250 12.933  1.1679  12.933  1.1679  ?       ?       35.933  1.6250 ?       ?      ?              ?         
1 1 1 -3  13  12 o 26.270  0.9272 6.8701  0.4847  7.3048  0.7310  6.5290  0.6474  27.006  1.3533 25.534  1.2678 1.471762       1.854414  
1 1 1 -3  13  14 o 48.609  1.4843 23.750  1.4413  22.916  1.9810  24.688  2.1009  47.707  2.0762 49.510  2.1217 -1.802380      2.968533  
1 1 1 -3  13  15 o 11.991  1.2027 0.0000  0.0000  ?       ?       1.4423  0.2884  ?       ?      11.991  1.2027 ?              ?         
1 1 1 -3  13  17 o 62.503  1.9097 40.100  2.3861  39.235  3.3120  41.032  3.4405  61.817  2.6789 63.189  2.7224 -1.372902      3.819400  
1 1 1 -3  13  18 f 44.609  1.9775 20.604  1.7587  20.137  2.3840  21.162  2.6051  44.109  2.7025 45.109  2.8876 -1.000195      3.954934  
1 1 1 -3  13  19 o 17.107  1.2520 1.3336  0.2619  1.0000  0.2709  6.0598  1.0198  9.9407  1.3628 24.274  2.1006 -14.33320      2.503911  
1 1 1 -3  13  20 o 18.585  0.8198 3.4796  0.3043  3.7391  0.4437  3.2493  0.4180  19.238  1.1532 17.932  1.1655 1.306324       1.639632  
1 1 1 -3  13  21 o 30.238  1.0444 9.1904  0.6268  8.0996  0.8282  10.653  0.9589  28.173  1.4698 32.304  1.4842 -4.130514      2.088772  
1 1 1 -3  13  23 o 6.7960  2.2833 -0.8045 0.7470  -0.9480 0.8883  -0.4581 1.3804  5.7031  2.7327 7.8888  3.6588 -2.185677      4.566700  
1 1 1 -3  13  24 o 24.885  1.5409 6.7620  0.7196  7.1110  1.2602  6.5931  0.8765  24.944  2.5260 24.826  1.7653 0.1186657      3.081747  
1 1 1 -3  13  25 o 24.478  1.3068 6.5358  0.5747  6.4870  0.6801  6.6576  1.0746  24.810  1.3706 24.145  2.2254 0.6650906      2.613557  
1 1 1 -3  13  26 o 21.277  1.2438 4.7615  0.5293  4.7615  0.5293  ?       ?       21.277  1.2438 ?       ?      ?              ?         
1 1 1 -3  13  27 o 12.401  1.3448 1.6430  0.3335  1.6430  0.3335  ?       ?       12.401  1.3448 ?       ?      ?              ?         
1 1 1 -3  13  28 o 3.8174  1.8985 0.0000  0.0000  ?       ?       -1.0544 0.5670  ?       ?      3.8174  1.8985 ?              ?         
1 1 1 -3  13  29 o 3.5865  1.2349 -0.3526 0.2431  -0.2206 0.2704  -0.9101 0.5556  3.3022  1.5566 3.8709  1.9175 -0.5687363     2.469750  
1 1 1 -3  14  1  o 116.178 3.4359 135.800 7.9804  133.421 11.102  138.345 11.480  115.131 4.8213 117.224 4.8965 -2.093437      6.871711  
1 1 1 -3  14  2  o 50.447  1.5049 25.410  1.5152  24.365  2.0635  26.632  2.2320  49.326  2.0917 51.568  2.1641 -2.241814      3.009778  
1 1 1 -3  14  3  o 145.667 4.3324 214.845 12.615  210.630 17.487  219.417 18.214  144.199 6.0637 147.136 6.1896 -2.937424      8.664802  
1 1 1 -3  14  4  o 130.008 3.8633 170.834 10.041  167.869 13.955  174.017 14.458  128.852 5.4152 131.164 5.5116 -2.312408      7.726698  
1 1 1 -3  14  5  o 30.603  1.4553 9.4304  0.8834  8.9553  1.3175  9.8186  1.1908  29.895  2.2035 31.311  1.9016 -1.415909      2.910610  
1 1 1 -3  14  6  o 82.859  3.4948 68.959  5.7600  64.898  7.6766  74.192  8.7133  80.117  4.7908 85.602  5.0894 -5.484779      6.989594  
1 1 1 -3  14  7  f 89.103  3.7693 0.0000  0.0000  ?       ?       79.992  6.7172  ?       ?      89.103  3.7693 ?              ?         
1 1 1 -3  14  8  o 65.099  1.9383 42.453  2.5187  40.892  3.4344  44.270  3.7050  63.812  2.6910 66.385  2.7905 -2.573444      3.876664  
1 1 1 -3  14  9  o 101.089 3.0073 103.265 6.0802  103.147 8.5952  103.384 8.6021  101.031 4.2538 101.147 4.2523 -0.1164856     6.014672  
1 1 1 -3  14  10 o 42.750  1.3113 18.187  1.1161  16.983  1.4941  19.707  1.6788  41.163  1.8149 44.337  1.8932 -3.173992      2.622564  
1 1 1 -3  14  11 o 43.067  1.6276 18.894  1.3468  19.619  1.7032  17.685  2.2001  44.216  1.9260 41.918  2.6243 2.298008       3.255187  
1 1 1 -3  14  12 o 73.846  2.2079 54.927  3.2513  52.474  4.3993  57.879  4.8264  72.054  3.0528 75.637  3.1905 -3.582947      4.415728  
1 1 1 -3  14  13 o 47.181  1.4416 22.099  1.3473  20.267  1.7633  24.670  2.0886  44.875  1.9646 49.486  2.1103 -4.610832      2.883232  
1 1 1 -3  14  15 o 11.162  1.2021 1.2511  0.2684  1.2511  0.2684  ?       ?       11.162  1.2021 ?       ?      ?              ?         
1 1 1 -3  14  16 f 24.179  1.3047 5.8973  0.6211  7.4216  0.9133  4.5858  0.8471  27.100  1.6850 21.258  1.9925 5.841913       2.609486  
1 1 1 -3  14  17 o 32.985  1.4926 0.0000  0.0000  ?       ?       10.996  0.9847  ?       ?      32.985  1.4926 ?              ?         
1 1 1 -3  14  18 o 40.673  1.2975 16.893  1.0553  16.552  1.4802  17.245  1.5049  40.254  1.8385 41.092  1.8312 -0.8379860     2.594909  
1 1 1 -3  14  19 o 29.265  1.4519 8.6990  0.8498  8.6990  0.8498  ?       ?       29.265  1.4519 ?       ?      ?              ?         
1 1 1 -3  14  20 o 26.100  0.9432 6.9248  0.4915  6.8572  0.7139  6.9858  0.6778  25.966  1.3746 26.234  1.2918 -0.2681141     1.886359  
1 1 1 -3  14  21 o 15.150  1.9119 2.5608  0.3867  2.4720  1.0327  2.5753  0.4170  14.413  3.5914 15.888  1.3124 -1.475776      3.823707  
1 1 1 -3  14  22 o 10.277  1.8502 1.3480  0.2900  0.7500  0.8923  1.4186  0.3066  8.8005  3.4628 11.753  1.3044 -2.952150      3.700344  
1 1 1 -3  14  23 o 23.968  1.6225 6.0388  0.7777  6.0388  0.7777  ?       ?       23.968  1.6225 ?       ?      ?              ?         
1 1 1 -3  14  25 o 7.5081  1.7831 0.4781  0.2538  0.3384  0.2780  1.1757  0.6215  5.6338  1.9823 9.3825  2.9646 -3.748650      3.566244  
1 1 1 -3  14  26 o 8.1655  1.4148 0.9584  0.2598  1.2273  0.2990  0.1302  0.5248  10.702  1.3971 5.6291  2.4607 5.072778       2.829681  
1 1 1 -3  14  28 o 4.8275  1.9584 0.2069  0.2958  0.2069  0.2958  ?       ?       4.8275  1.9584 ?       ?      ?              ?         
1 1 1 -3  15  1  o 73.489  3.0920 54.363  4.5426  53.224  6.3123  55.588  6.5422  72.695  4.3416 74.284  4.4035 -1.589226      6.183915  
1 1 1 -3  15  2  o 91.767  3.8683 85.221  7.0989  84.309  9.9557  86.165  10.125  91.271  5.4539 92.263  5.4871 -0.9922485     7.736510  
1 1 1 -3  15  3  o 135.606 4.0435 186.550 10.965  188.084 15.643  185.067 15.375  136.145 5.7449 135.066 5.6916 1.078384       8.086925  
1 1 1 -3  15  4  o 21.482  0.7877 4.5956  0.3366  4.8215  0.5077  4.4184  0.4496  21.951  1.1564 21.014  1.0698 0.9366074      1.575408  
1 1 1 -3  15  5  o 101.372 3.0093 103.745 6.1011  103.361 8.6062  104.134 8.6504  101.184 4.2527 101.560 4.2588 -0.3764648     6.018545  
1 1 1 -3  15  6  o 48.623  1.4691 23.624  1.4253  22.650  1.9369  24.775  2.1050  47.536  2.0373 49.711  2.1172 -2.174889      2.938224  
1 1 1 -3  15  7  o 95.297  2.8366 91.276  5.3879  87.022  7.2665  96.471  8.0299  92.864  3.9125 97.730  4.1082 -4.866318      5.673147  
1 1 1 -3  15  8  o 22.201  2.5710 4.9488  1.1416  4.9488  1.1416  ?       ?       22.201  2.5710 ?       ?      ?              ?         
1 1 1 -3  15  9  o 82.590  2.4603 68.816  4.0610  67.089  5.6140  70.711  5.8817  81.513  3.4436 83.667  3.5149 -2.154282      4.920675  
1 1 1 -3  15  10 o 39.629  1.2304 15.754  0.9751  15.600  1.3845  15.906  1.3736  39.435  1.7554 39.822  1.7246 -0.3869743     2.460858  
1 1 1 -3  15  11 o 39.909  1.7975 15.992  1.4348  15.992  1.4348  ?       ?       39.909  1.7975 ?       ?      ?              ?         
1 1 1 -3  15  12 o 43.994  1.3552 19.460  1.1916  18.954  1.6500  20.012  1.7228  43.399  1.9010 44.588  1.9319 -1.189552      2.710356  
1 1 1 -3  15  13 o 11.406  1.3181 1.3062  0.3007  1.3062  0.3007  ?       ?       11.406  1.3181 ?       ?      ?              ?         
1 1 1 -3  15  14 f 28.572  1.3491 7.8151  0.7255  7.0545  0.8705  9.5443  1.3126  26.455  1.6453 30.688  2.1387 -4.232958      2.698286  
1 1 1 -3  15  15 o 42.048  1.8293 0.0000  0.0000  ?       ?       17.906  1.5384  ?       ?      42.048  1.8293 ?              ?         
1 1 1 -3  15  17 o 33.123  1.0972 11.013  0.7224  9.9841  0.9598  12.358  1.0973  31.365  1.5301 34.881  1.5729 -3.516104      2.194372  
1 1 1 -3  15  18 o 15.090  1.1690 2.3000  0.3528  2.3000  0.3528  ?       ?       15.090  1.1690 ?       ?      ?              ?         
1 1 1 -3  15  19 o 29.290  1.5927 9.0816  0.9185  7.6532  1.3368  10.359  1.2642  26.945  2.4807 31.635  1.9982 -4.690186      3.185375  
1 1 1 -3  15  20 f 24.552  1.2464 0.0000  0.0000  ?       ?       6.1340  0.6120  ?       ?      24.552  1.2464 ?              ?         
1 1 1 -3  15  21 o 16.491  1.2526 2.7860  0.4131  2.7860  0.4131  ?       ?       16.491  1.2526 ?       ?      ?              ?         
1 1 1 -3  15  23 o 9.9634  1.3893 1.0454  0.2768  1.0454  0.2768  ?       ?       9.9634  1.3893 ?       ?      ?              ?         
1 1 1 -3  15  24 f 9.3214  1.6367 1.0255  0.2627  1.0311  0.2923  1.0016  0.5986  9.8358  1.4859 8.8070  2.9168 1.028817       3.273477  
1 1 1 -3  15  25 o 10.269  1.5154 1.5195  0.2832  1.8307  0.3308  0.6654  0.5479  13.169  1.2558 7.3693  2.7583 5.799967       3.030722  
1 1 1 -3  15  26 o 7.7670  1.7478 0.5743  0.2761  0.3505  0.3146  1.3255  0.5764  5.6875  2.0976 9.8464  2.7962 -4.158840      3.495519  
1 1 1 -3  15  27 o 9.4544  1.5118 1.3108  0.2873  1.6044  0.3409  0.5914  0.5335  12.114  1.4070 6.7946  2.6764 5.319611       3.023674  
1 1 1 -3  16  1  o 88.298  2.6142 78.476  4.6158  77.571  6.4542  79.424  6.6038  87.781  3.6763 88.816  3.7177 -1.035652      5.228429  
1 1 1 -3  16  2  o 24.079  0.8264 5.7475  0.3961  5.1357  0.5319  6.5096  0.5936  22.654  1.1739 25.505  1.1636 -2.851028      1.652886  
1 1 1 -3  16  3  o 113.212 3.3682 129.608 7.6193  133.012 11.064  126.537 10.509  114.606 4.8268 111.818 4.6990 2.787788       6.736354  
1 1 1 -3  16  4  o 52.085  1.5616 27.198  1.6259  27.451  2.3416  26.962  2.2594  52.317  2.2378 51.854  2.1787 0.4636002      3.123223  
1 1 1 -3  16  5  o 92.165  2.7433 85.385  5.0415  81.856  6.8192  89.640  7.4871  90.092  3.7846 94.238  3.9725 -4.145576      5.486651  
1 1 1 -3  16  6  o 136.178 4.1259 188.331 11.186  180.603 15.005  198.001 16.785  133.138 5.6350 139.217 6.0282 -6.079147      8.251782  
1 1 1 -3  16  7  o 26.403  0.9412 6.9869  0.4958  6.3897  0.6973  7.5976  0.7052  25.260  1.3803 27.547  1.2800 -2.286882      1.882453  
1 1 1 -3  16  8  o 28.650  1.0890 8.2743  0.6033  8.0364  0.9811  8.4190  0.7650  28.309  1.7328 28.992  1.3194 -0.6832657     2.177901  
1 1 1 -3  16  9  o 107.460 3.2388 118.002 6.9528  114.908 9.5611  121.474 10.129  106.004 4.5098 108.915 4.6499 -2.910690      6.477590  
1 1 1 -3  16  10 o 23.615  0.8733 5.5853  0.4122  5.2975  0.5754  5.8886  0.5907  22.989  1.2515 24.240  1.2184 -1.250181      1.746626  
1 1 1 -3  16  11 f 49.856  2.1486 23.989  2.0499  21.146  2.5002  29.819  3.5805  45.663  2.7377 54.049  3.3123 -8.386902      4.297231  
1 1 1 -3  16  12 o 24.774  1.2330 0.0000  0.0000  ?       ?       6.1608  0.6109  ?       ?      24.774  1.2330 ?              ?         
1 1 1 -3  16  13 o 47.281  1.4524 22.646  1.3730  22.645  1.9651  22.647  1.9192  47.273  2.0785 47.289  2.0292 -0.1632309E-01 2.904809  
1 1 1 -3  16  14 o 62.569  2.6976 0.0000  0.0000  ?       ?       40.284  3.3757  ?       ?      62.569  2.6976 ?              ?         
1 1 1 -3  16  15 o 30.045  1.0260 9.1203  0.6143  9.0962  0.9073  9.1407  0.8346  29.995  1.5125 30.094  1.3867 -0.9951782E-01 2.051960  
1 1 1 -3  16  16 o 26.712  0.9780 7.2086  0.5217  6.6800  0.7213  7.7884  0.7555  25.683  1.4043 27.742  1.3616 -2.059423      1.955973  
1 1 1 -3  16  17 o 14.940  1.8395 2.2929  0.3692  2.5148  1.0044  2.2582  0.3970  14.951  3.4302 14.928  1.3297 0.2226067E-01  3.678909  
1 1 1 -3  16  18 f 28.919  1.0161 8.5018  0.5845  8.6471  0.8766  8.3855  0.7843  29.116  1.5053 28.722  1.3653 0.3937950      2.032230  
1 1 1 -3  16  20 o 13.812  0.8217 1.9467  0.2266  2.1114  0.3242  1.7896  0.3167  14.391  1.1264 13.233  1.1967 1.158509       1.643434  
1 1 1 -3  16  21 o 17.878  1.1410 0.0000  0.0000  ?       ?       3.2687  0.4080  ?       ?      17.878  1.1410 ?              ?         
1 1 1 -3  16  22 o 19.999  2.8360 4.8512  1.1343  4.8512  1.1343  ?       ?       19.999  2.8360 ?       ?      ?              ?         
1 1 1 -3  16  23 o 11.794  0.9399 1.4492  0.2194  1.1854  0.2978  1.7622  0.3244  10.596  1.4054 12.992  1.2483 -2.395874      1.879756  
1 1 1 -3  16  24 o 17.225  1.4061 3.1674  0.4844  3.1674  0.4844  ?       ?       17.225  1.4061 ?       ?      ?              ?         
1 1 1 -3  16  25 o 13.587  1.2379 1.9556  0.3364  1.9556  0.3364  ?       ?       13.587  1.2379 ?       ?      ?              ?         
1 1 1 -3  16  26 o 20.156  1.0700 3.8221  0.3760  3.2460  0.4254  5.8786  0.8037  17.488  1.2162 22.823  1.7608 -5.334965      2.139989  
1 1 1 -3  16  27 o 5.1549  2.3864 0.0000  0.0000  ?       ?       -0.0491 0.5838  ?       ?      5.1549  2.3864 ?              ?         
1 1 1 -3  17  1  o 24.956  0.8373 6.2310  0.4169  6.2635  0.6122  6.2030  0.5692  25.016  1.2236 24.896  1.1432 0.1196976      1.674506  
1 1 1 -3  17  2  o 102.193 3.0382 105.388 6.2006  102.063 8.4983  109.174 9.0674  100.490 4.2285 103.896 4.3637 -3.406212      6.076303  
1 1 1 -3  17  3  o 58.467  1.7432 34.273  2.0366  35.026  2.9542  33.590  2.8116  59.076  2.5003 57.858  2.4297 1.217270       3.486417  
1 1 1 -3  17  4  o 88.847  2.6424 79.122  4.6725  74.795  6.2474  84.614  7.0391  86.130  3.6267 91.563  3.8439 -5.432854      5.284736  
1 1 1 -3  17  5  o 63.821  1.9104 40.497  2.4182  37.571  3.1809  44.503  3.7222  61.134  2.6016 66.508  2.7983 -5.373596      3.820840  
1 1 1 -3  17  6  o 51.508  1.5535 26.461  1.5928  24.798  2.1306  28.569  2.3983  49.691  2.1438 53.324  2.2487 -3.633152      3.106902  
1 1 1 -3  17  7  o 61.847  1.8608 38.492  2.3002  37.342  3.1850  39.746  3.3256  60.885  2.6156 62.809  2.6474 -1.923954      3.721553  
1 1 1 -3  17  8  o 52.116  2.2165 27.469  2.3065  26.777  3.1569  28.262  3.3780  51.427  3.0694 52.805  3.1986 -1.378323      4.433034  
1 1 1 -3  17  9  o 88.502  2.6843 79.711  4.7253  74.975  6.2977  85.814  7.1481  85.581  3.6794 91.422  3.9094 -5.841301      5.368527  
1 1 1 -3  17  11 o 35.303  1.1296 12.550  0.7970  12.576  1.1503  12.527  1.1052  35.333  1.6278 35.273  1.5667 0.5924988E-01  2.259269  
1 1 1 -3  17  12 o 44.900  1.3978 20.428  1.2551  20.191  1.7758  20.665  1.7743  44.636  1.9892 45.165  1.9642 -0.5283356     2.795562  
1 1 1 -3  17  13 f 31.492  1.0531 10.016  0.6629  9.6080  0.9370  10.425  0.9379  30.843  1.5189 32.140  1.4592 -1.296398      2.106245  
1 1 1 -3  17  14 o 10.957  1.8832 1.6468  0.3466  0.2264  0.9867  1.8467  0.3702  8.3881  3.5090 13.527  1.3683 -5.138463      3.766366  
1 1 1 -3  17  15 o 21.790  2.6400 4.9650  1.1505  4.9650  1.1505  ?       ?       21.790  2.6400 ?       ?      ?              ?         
1 1 1 -3  17  16 o 30.910  1.4787 9.7180  0.9142  9.7180  0.9142  ?       ?       30.910  1.4787 ?       ?      ?              ?         
1 1 1 -3  17  17 o 30.369  1.0278 9.4013  0.6227  9.4055  0.9130  9.3978  0.8515  30.355  1.5039 30.383  1.4013 -0.2828407E-01 2.055572  
1 1 1 -3  17  19 o 24.397  1.2159 0.0000  0.0000  ?       ?       6.0880  0.5933  ?       ?      24.397  1.2159 ?              ?         
1 1 1 -3  17  21 o 10.564  1.3961 1.1729  0.2949  1.1729  0.2949  ?       ?       10.564  1.3961 ?       ?      ?              ?         
1 1 1 -3  17  22 o 12.214  1.4290 0.7422  0.2561  0.3558  0.2713  3.8952  0.7750  5.7683  1.9637 18.660  2.0766 -12.89181      2.858078  
1 1 1 -3  17  23 o 16.630  0.8932 2.8927  0.2951  3.1016  0.4492  2.7339  0.3915  17.122  1.3117 16.139  1.2129 0.9825344      1.786483  
1 1 1 -3  17  24 o 3.6179  1.6647 -0.1460 0.2786  -0.1460 0.2786  ?       ?       3.6179  1.6647 ?       ?      ?              ?         
1 1 1 -3  17  26 o 10.205  2.6066 2.3050  0.7718  2.5906  0.9222  1.6370  1.4103  12.080  3.5714 8.3295  3.7978 3.750654       5.213267  
1 1 1 -3  18  1  o 68.721  2.0480 47.189  2.8018  44.600  3.7503  50.459  4.2148  66.611  2.8151 70.830  2.9753 -4.219086      4.095960  
1 1 1 -3  18  2  f 30.300  0.9934 9.1587  0.6006  8.3493  0.8230  10.080  0.8783  28.873  1.4253 31.727  1.3842 -2.853695      1.986772  
1 1 1 -3  18  3  o 85.805  2.5573 74.401  4.3858  72.828  6.0736  76.115  6.3399  84.868  3.5783 86.741  3.6545 -1.873299      5.114625  
1 1 1 -3  18  4  o 99.529  4.2823 101.787 8.4682  95.765  11.230  109.723 12.892  96.270  5.8328 102.788 6.2713 -6.518784      8.564537  
1 1 1 -3  18  5  o 107.335 4.6690 120.599 10.014  117.952 13.828  123.519 14.522  106.164 6.5127 108.506 6.6919 -2.341911      9.337903  
1 1 1 -3  18  6  o 27.540  0.9448 7.5050  0.5123  8.1415  0.8111  7.0824  0.6609  28.495  1.4232 26.586  1.2429 1.909458       1.889545  
1 1 1 -3  18  7  o 70.668  2.1282 50.697  3.0075  49.980  4.2098  51.445  4.2981  70.161  3.0001 71.175  3.0194 -1.014168      4.256443  
1 1 1 -3  18  9  o 26.293  1.2428 0.0000  0.0000  ?       ?       6.9408  0.6535  ?       ?      26.293  1.2428 ?              ?         
1 1 1 -3  18  10 o 24.220  1.8621 0.0000  0.0000  ?       ?       5.9275  0.9020  ?       ?      24.220  1.8621 ?              ?         
1 1 1 -3  18  11 o 19.680  1.5558 3.3336  0.4451  4.9093  1.2215  3.0924  0.4779  21.837  2.7968 17.524  1.3637 4.313206       3.111531  
1 1 1 -3  18  12 f 31.993  1.5871 10.441  0.9888  10.650  1.5966  10.311  1.2594  32.169  2.4817 31.817  1.9791 0.3516140      3.174197  
1 1 1 -3  18  13 o 4.3420  1.6791 0.1246  0.2077  0.1246  0.2077  ?       ?       4.3420  1.6791 ?       ?      ?              ?         
1 1 1 -3  18  15 o 22.321  1.2374 5.0434  0.5524  5.0434  0.5524  ?       ?       22.321  1.2374 ?       ?      ?              ?         
1 1 1 -3  18  16 o 28.950  1.0026 8.5447  0.5800  8.0887  0.8169  9.0083  0.8235  28.158  1.4505 29.742  1.3845 -1.583796      2.005204  
1 1 1 -3  18  17 o 14.287  0.8386 1.9589  0.2317  2.8571  0.3779  1.4177  0.2933  16.776  1.1262 11.798  1.2429 4.977886       1.677217  
1 1 1 -3  18  18 o 19.398  0.8327 3.7764  0.3196  4.3222  0.4987  3.3961  0.4162  20.553  1.2132 18.243  1.1408 2.310593       1.665341  
1 1 1 -3  18  19 o 18.377  0.8306 3.3130  0.2975  4.1454  0.4932  2.8369  0.3730  20.094  1.2272 16.659  1.1195 3.434904       1.661155  
1 1 1 -3  18  20 o 22.390  1.2388 5.4640  0.5488  5.9710  0.7516  4.8851  0.8032  23.662  1.5882 21.119  1.9015 2.542995       2.477560  
1 1 1 -3  18  22 o 11.150  1.3744 0.0000  0.0000  ?       ?       1.3223  0.3065  ?       ?      11.150  1.3744 ?              ?         
1 1 1 -3  18  23 o 22.455  1.2180 5.6800  0.5044  5.8233  0.6144  5.3837  0.8834  23.373  1.3144 21.537  2.0510 1.835712       2.436016  
1 1 1 -3  18  24 o 16.052  3.2923 3.8274  1.0206  3.8274  1.0206  ?       ?       16.052  3.2923 ?       ?      ?              ?         
1 1 1 -3  18  25 o 6.7145  1.3041 0.5080  0.2008  0.1989  0.2671  0.9100  0.3046  4.7060  1.8808 8.7229  1.8070 -4.016963      2.608215  
1 1 1 -3  19  1  o 91.613  3.9183 86.479  7.1767  88.020  10.319  85.035  9.9880  92.382  5.5849 90.845  5.4973 1.537033       7.836514  
1 1 1 -3  19  3  o 70.782  2.1180 50.467  2.9908  48.260  4.0586  53.090  4.4244  69.109  2.9364 72.455  3.0532 -3.345619      4.236086  
1 1 1 -3  19  4  o 68.796  2.0652 47.802  2.8365  45.947  3.8738  49.946  4.1649  67.374  2.8748 70.218  2.9657 -2.843872      4.130380  
1 1 1 -3  19  5  o 17.415  0.7368 3.0248  0.2560  2.8296  0.3479  3.2554  0.3782  16.806  1.0350 18.025  1.0490 -1.219784      1.473618  
1 1 1 -3  19  6  o 37.500  1.6478 0.0000  0.0000  ?       ?       14.140  1.2358  ?       ?      37.500  1.6478 ?              ?         
1 1 1 -3  19  7  o 36.689  1.5330 14.132  1.0516  12.053  1.7661  15.273  1.3089  34.435  2.5644 38.943  1.6805 -4.508770      3.065934  
1 1 1 -3  19  8  o 43.093  1.9612 19.003  1.6831  18.814  2.4897  19.161  2.2840  42.850  2.9052 43.336  2.6353 -0.4858398     3.922340  
1 1 1 -3  19  9  o 26.444  1.6125 7.4224  0.8132  5.8193  1.2675  8.5439  1.0601  23.828  2.6596 29.060  1.8240 -5.231962      3.224994  
1 1 1 -3  19  10 o 42.477  1.6088 18.537  1.3170  18.799  1.6624  18.096  2.1581  43.011  1.9325 41.942  2.5728 1.068966       3.217689  
1 1 1 -3  19  11 o 45.696  1.4213 21.295  1.2988  20.976  1.8414  21.610  1.8322  45.347  2.0303 46.045  1.9896 -0.6981773     2.842655  
1 1 1 -3  19  12 o 29.959  1.0148 9.0862  0.6046  9.1601  0.9056  9.0267  0.8121  30.049  1.5069 29.869  1.3595 0.1798840      2.029526  
1 1 1 -3  19  14 o 23.806  0.9080 5.5940  0.4202  6.3586  0.6967  5.1567  0.5269  25.025  1.3920 22.587  1.1664 2.437920       1.816091  
1 1 1 -3  19  15 o 16.493  0.8083 2.7155  0.2647  3.1570  0.4030  2.3805  0.3511  17.656  1.1412 15.331  1.1449 2.324983       1.616556  
1 1 1 -3  19  16 o 24.412  1.2392 0.0000  0.0000  ?       ?       6.0757  0.6050  ?       ?      24.412  1.2392 ?              ?         
1 1 1 -3  19  17 f 13.451  1.2287 1.8532  0.3305  1.8532  0.3305  ?       ?       13.451  1.2287 ?       ?      ?              ?         
1 1 1 -3  19  18 o 14.034  1.3748 2.3501  0.3252  2.7471  0.3998  1.5740  0.5590  16.346  1.2231 11.722  2.4627 4.623759       2.749684  
1 1 1 -3  19  19 o 6.8963  1.0225 0.3236  0.1775  -0.1441 0.2208  1.1802  0.2987  3.2119  1.4795 10.581  1.4117 -7.368659      2.044987  
1 1 1 -3  19  22 o 14.159  2.0378 3.1923  0.4925  1.7580  1.0246  3.6233  0.5617  10.092  3.7731 18.226  1.5409 -8.133930      4.075558  
1 1 1 -3  19  23 o 15.908  1.2813 2.7177  0.4077  2.7177  0.4077  ?       ?       15.908  1.2813 ?       ?      ?              ?         
1 1 1 -3  19  24 o 5.2364  1.2340 0.1237  0.2023  -0.3516 0.2749  0.6856  0.2989  3.0538  1.4764 7.4190  1.9778 -4.365152      2.468054  
1 1 1 -3  20  1  o 25.536  0.8814 6.4627  0.4453  7.0267  0.6925  6.0651  0.5815  26.472  1.3080 24.600  1.1818 1.871820       1.762866  
1 1 1 -3  20  2  o 35.092  1.1059 12.201  0.7703  11.028  1.0163  13.784  1.1809  33.140  1.5334 37.045  1.5939 -3.904671      2.211730  
1 1 1 -3  20  3  o 24.575  0.8567 6.0229  0.4171  6.2914  0.6408  5.8254  0.5494  25.043  1.2794 24.106  1.1396 0.9375477      1.713337  
1 1 1 -3  20  4  o 64.210  2.8062 42.161  3.5735  38.863  4.6979  46.689  5.5047  61.342  3.8292 67.078  4.1032 -5.735558      5.612433  
1 1 1 -3  20  5  f 21.749  1.8683 5.1973  0.7008  2.5309  0.9827  7.9565  0.9996  15.409  3.2858 28.090  1.7793 -12.68131      3.736624  
1 1 1 -3  20  6  o 36.465  1.1543 13.375  0.8410  12.641  1.1612  14.184  1.2196  35.414  1.6395 37.515  1.6254 -2.101574      2.308682  
1 1 1 -3  20  7  o 49.731  1.8460 25.314  1.7337  25.341  2.9867  25.300  2.1292  49.559  3.0133 49.903  2.1333 -0.3441048     3.691995  
1 1 1 -3  20  8  o 29.323  1.3240 0.0000  0.0000  ?       ?       8.6615  0.7765  ?       ?      29.323  1.3240 ?              ?         
1 1 1 -3  20  9  o 21.242  1.1169 0.0000  0.0000  ?       ?       4.5392  0.4745  ?       ?      21.242  1.1169 ?              ?         
1 1 1 -3  20  10 o 45.166  1.4172 20.604  1.2700  18.788  1.6722  23.079  1.9524  42.873  1.9501 47.459  2.0569 -4.586269      2.834428  
1 1 1 -3  20  11 o 19.983  1.0988 0.0000  0.0000  ?       ?       4.0250  0.4391  ?       ?      19.983  1.0988 ?              ?         
1 1 1 -3  20  12 o 16.045  0.7745 2.5001  0.2433  2.1306  0.3079  3.1138  0.3968  14.532  1.0595 17.557  1.1301 -3.025213      1.549053  
1 1 1 -3  20  13 o 20.852  0.8429 4.3597  0.3494  4.7858  0.5315  4.0355  0.4636  21.734  1.2227 19.970  1.1607 1.763393       1.685845  
1 1 1 -3  20  14 o 7.7139  1.8635 0.0000  0.0000  ?       ?       0.6403  0.2847  ?       ?      7.7139  1.8635 ?              ?         
1 1 1 -3  20  15 o 19.761  1.1360 4.1113  0.4382  4.4341  0.5764  3.6693  0.6746  20.783  1.3866 18.740  1.7998 2.042608       2.271982  
1 1 1 -3  20  17 o 18.112  0.8504 3.2424  0.3015  4.1505  0.4907  2.6915  0.3821  20.056  1.2232 16.167  1.1818 3.888479       1.700857  
1 1 1 -3  20  18 o 13.692  0.8520 1.9240  0.2306  2.3848  0.3480  1.5632  0.3079  15.157  1.1479 12.226  1.2592 2.931170       1.703929  
1 1 1 -3  20  19 o 17.295  0.9646 3.1782  0.3303  3.6108  0.4625  2.7277  0.4720  18.581  1.2446 16.009  1.4741 2.571754       1.929259  
1 1 1 -3  20  20 o 18.453  3.0321 4.4752  1.1190  4.4752  1.1190  ?       ?       18.453  3.0321 ?       ?      ?              ?         
1 1 1 -3  20  21 o 17.419  1.2758 3.2238  0.4445  3.2238  0.4445  ?       ?       17.419  1.2758 ?       ?      ?              ?         
1 1 1 -3  20  22 o 8.5330  1.3024 1.1484  0.2713  1.5997  0.3131  -0.2093 0.5431  12.214  1.2818 4.8522  2.2676 7.361686       2.604787  
1 1 1 -3  20  23 o 7.4036  2.0201 0.0000  0.0000  ?       ?       0.6883  0.3074  ?       ?      7.4036  2.0201 ?              ?         
1 1 1 -3  21  1  o 40.386  1.8312 16.596  1.4755  16.111  2.1436  17.031  2.0339  39.799  2.6930 40.972  2.4821 -1.172218      3.662402  
1 1 1 -3  21  2  o 23.849  0.8559 5.6973  0.4035  5.7918  0.6222  5.6287  0.5301  24.013  1.2955 23.686  1.1191 0.3273125      1.711892  
1 1 1 -3  21  3  o 17.944  0.7376 3.1957  0.2631  2.7703  0.3534  3.7249  0.3941  16.617  1.0633 19.271  1.0226 -2.653940      1.475238  
1 1 1 -3  21  4  o 69.406  2.1263 48.956  2.9261  45.188  3.8438  54.148  4.5125  66.339  2.8971 72.473  3.1133 -6.133507      4.252680  
1 1 1 -3  21  5  f 41.167  1.2838 16.983  1.0510  15.599  1.3983  18.781  1.5935  39.267  1.7805 43.067  1.8500 -3.799847      2.567627  
1 1 1 -3  21  6  f 36.778  1.1779 13.651  0.8651  12.720  1.1909  14.691  1.2588  35.450  1.6797 38.106  1.6517 -2.655518      2.355795  
1 1 1 -3  21  7  o 33.308  1.4977 0.0000  0.0000  ?       ?       11.214  0.9977  ?       ?      33.308  1.4977 ?              ?         
1 1 1 -3  21  8  o 18.097  0.7918 3.2875  0.2856  3.4231  0.4245  3.1753  0.3861  18.433  1.1516 17.761  1.0869 0.6724911      1.583517  
1 1 1 -3  21  9  o 20.416  1.0204 3.5263  0.3431  3.0780  0.3790  5.5620  0.8076  17.477  1.0842 23.355  1.7289 -5.878654      2.040762  
1 1 1 -3  21  10 o 26.030  0.9331 6.5738  0.4669  7.9042  0.8035  5.8958  0.5736  27.903  1.4399 24.157  1.1872 3.746260       1.866221  
1 1 1 -3  21  11 o 25.594  0.9216 6.6264  0.4679  6.7376  0.7110  6.5415  0.6214  25.763  1.3799 25.426  1.2219 0.3366241      1.843195  
1 1 1 -3  21  12 f 13.666  1.3961 2.2694  0.3179  2.9085  0.4011  1.1900  0.5213  16.939  1.1841 10.393  2.5287 6.546091       2.792188  
1 1 1 -3  21  13 o 15.650  1.1827 0.0000  0.0000  ?       ?       2.4904  0.3702  ?       ?      15.650  1.1827 ?              ?         
1 1 1 -3  21  14 o 19.874  0.8473 4.0438  0.3361  3.8485  0.4819  4.2288  0.4691  19.389  1.2428 20.358  1.1520 -0.9685898     1.694598  
1 1 1 -3  21  15 o 23.355  1.2385 0.0000  0.0000  ?       ?       5.5922  0.5785  ?       ?      23.355  1.2385 ?              ?         
1 1 1 -3  21  16 o 23.806  1.2353 0.0000  0.0000  ?       ?       5.8800  0.5882  ?       ?      23.806  1.2353 ?              ?         
1 1 1 -3  21  17 o 26.633  1.6076 7.5609  0.7666  9.6411  1.5135  6.8432  0.8891  28.233  2.6804 25.034  1.7758 3.199287       3.215273  
1 1 1 -3  21  18 o 9.8508  1.1379 1.1038  0.2049  1.6733  0.2952  0.5741  0.2847  12.665  1.1655 7.0366  1.9546 5.628365       2.275709  
1 1 1 -3  21  19 o 15.759  0.8370 2.5385  0.2602  3.1888  0.4050  2.0814  0.3395  17.448  1.1605 14.071  1.2063 3.377149       1.673911  
1 1 1 -3  21  20 o 17.752  3.4121 4.5801  1.1682  4.5801  1.1682  ?       ?       17.752  3.4121 ?       ?      ?              ?         
1 1 1 -3  21  21 o 21.345  0.8867 4.8579  0.3779  4.8181  0.5480  4.8940  0.5219  21.222  1.2912 21.468  1.2156 -0.2463131     1.773378  
1 1 1 -3  21  22 o 3.0254  1.0544 -0.4357 0.2007  -0.3660 0.2365  -0.6152 0.3795  2.7310  1.3317 3.3198  1.6353 -0.5888174     2.108881  
1 1 1 -3  22  1  o 42.461  1.3203 18.215  1.1204  17.327  1.5532  19.178  1.6177  41.382  1.8767 43.541  1.8577 -2.158821      2.640617  
1 1 1 -3  22  2  o 14.357  1.0393 0.0000  0.0000  ?       ?       2.0694  0.2984  ?       ?      14.357  1.0393 ?              ?         
1 1 1 -3  22  3  o 30.579  0.9976 9.4271  0.6097  8.9317  0.8560  9.9371  0.8685  29.759  1.4382 31.399  1.3829 -1.640268      1.995256  
1 1 1 -3  22  4  o 34.658  1.0999 12.141  0.7621  11.615  1.0645  12.693  1.0915  33.886  1.5707 35.431  1.5403 -1.544968      2.199891  
1 1 1 -3  22  5  o 36.466  1.5883 0.0000  0.0000  ?       ?       13.461  1.1584  ?       ?      36.466  1.5883 ?              ?         
1 1 1 -3  22  6  f 33.346  1.4930 0.0000  0.0000  ?       ?       11.267  0.9957  ?       ?      33.346  1.4930 ?              ?         
1 1 1 -3  22  7  o 10.436  1.2526 0.0000  0.0000  ?       ?       1.1003  0.2614  ?       ?      10.436  1.2526 ?              ?         
1 1 1 -3  22  8  o 7.5074  1.3578 0.5883  0.1964  0.5883  0.1964  ?       ?       7.5074  1.3578 ?       ?      ?              ?         
1 1 1 -3  22  9  o 42.597  2.6573 19.161  2.2638  19.161  2.2638  ?       ?       42.597  2.6573 ?       ?      ?              ?         
1 1 1 -3  22  10 o 14.108  1.1222 0.0000  0.0000  ?       ?       2.0143  0.3166  ?       ?      14.108  1.1222 ?              ?         
1 1 1 -3  22  11 o 41.585  1.8586 0.0000  0.0000  ?       ?       17.943  1.5458  ?       ?      41.585  1.8586 ?              ?         
1 1 1 -3  22  12 o 18.539  1.1296 0.0000  0.0000  ?       ?       3.4976  0.4188  ?       ?      18.539  1.1296 ?              ?         
1 1 1 -3  22  13 o 35.679  1.6247 0.0000  0.0000  ?       ?       13.274  1.1593  ?       ?      35.679  1.6247 ?              ?         
1 1 1 -3  22  14 o 21.380  1.6913 5.1107  0.6139  4.9149  1.2247  5.1763  0.7094  20.530  2.9827 22.229  1.5957 -1.699280      3.382695  
1 1 1 -3  22  15 o 16.551  1.9589 3.8290  0.4357  2.4583  1.0254  4.1309  0.4813  13.152  3.7276 19.950  1.2062 -6.798076      3.917867  
1 1 1 -3  22  16 o 24.588  1.2594 0.0000  0.0000  ?       ?       6.3023  0.6193  ?       ?      24.588  1.2594 ?              ?         
1 1 1 -3  22  17 o 8.1911  1.1632 0.7938  0.1901  1.2011  0.2636  0.3524  0.2745  10.691  1.2330 5.6913  1.9727 4.999733       2.326335  
1 1 1 -3  22  18 o 13.749  0.8745 1.9977  0.2402  2.0260  0.3332  1.9671  0.3466  13.872  1.2009 13.627  1.2717 0.2447052      1.749084  
1 1 1 -3  22  19 o 7.3935  1.1116 0.6422  0.1936  1.1847  0.2679  0.0494  0.2801  10.548  1.2701 4.2390  1.8247 6.308910       2.223207  
1 1 1 -3  22  21 o 5.8508  1.2388 0.4278  0.2363  0.7585  0.2581  -1.2876 0.5878  8.0405  1.6615 3.6611  1.8379 4.379464       2.477587  
1 1 1 -3  23  2  o 41.311  1.7746 0.0000  0.0000  ?       ?       17.330  1.4662  ?       ?      41.311  1.7746 ?              ?         
1 1 1 -3  23  3  o 17.759  0.7352 3.1552  0.2599  2.7618  0.3544  3.6130  0.3824  16.565  1.0698 18.953  1.0087 -2.388271      1.470383  
1 1 1 -3  23  4  o 24.474  1.1597 0.0000  0.0000  ?       ?       6.0419  0.5677  ?       ?      24.474  1.1597 ?              ?         
1 1 1 -3  23  5  o 9.3376  1.1598 1.1816  0.2284  1.9516  0.2912  -0.0498 0.3683  13.919  1.0462 4.7558  2.0703 9.163614       2.319612  
1 1 1 -3  23  6  o 9.3133  2.1951 0.0000  0.0000  ?       ?       0.9335  0.4027  ?       ?      9.3133  2.1951 ?              ?         
1 1 1 -3  23  7  o 10.312  1.1077 1.0738  0.2285  1.0738  0.2285  ?       ?       10.312  1.1077 ?       ?      ?              ?         
1 1 1 -3  23  8  o 36.712  1.6176 0.0000  0.0000  ?       ?       13.812  1.1877  ?       ?      36.712  1.6176 ?              ?         
1 1 1 -3  23  9  o 15.190  0.7640 2.2144  0.2257  1.8172  0.2822  2.9192  0.3760  13.403  1.0529 16.977  1.1073 -3.574098      1.528012  
1 1 1 -3  23  10 o 24.839  1.2204 0.0000  0.0000  ?       ?       6.2902  0.6063  ?       ?      24.839  1.2204 ?              ?         
1 1 1 -3  23  11 o 12.782  2.1741 2.0317  0.4063  1.6394  1.1771  2.0847  0.4329  11.385  4.0714 14.179  1.5266 -2.794207      4.348183  
1 1 1 -3  23  12 o 14.795  3.8214 2.8108  1.1384  2.8108  1.1384  ?       ?       14.795  3.8214 ?       ?      ?              ?         
1 1 1 -3  23  13 o 16.905  0.8516 2.8007  0.2800  3.8807  0.4588  2.1597  0.3535  19.374  1.1841 14.436  1.2243 4.937292       1.703199  
1 1 1 -3  23  15 o 17.739  1.1714 3.2722  0.4156  3.2722  0.4156  ?       ?       17.739  1.1714 ?       ?      ?              ?         
1 1 1 -3  23  16 o 12.787  1.2561 0.0000  0.0000  ?       ?       1.7217  0.3212  ?       ?      12.787  1.2561 ?              ?         
1 1 1 -3  23  18 o 16.049  1.2278 2.7514  0.3941  2.7514  0.3941  ?       ?       16.049  1.2278 ?       ?      ?              ?         
1 1 1 -3  23  19 o 4.7841  2.2367 0.0000  0.0000  ?       ?       -0.1786 0.5292  ?       ?      4.7841  2.2367 ?              ?         
1 1 1 -3  23  20 o 10.361  1.0404 1.1633  0.2092  1.0560  0.2615  1.3540  0.3486  9.8153  1.3323 10.906  1.5982 -1.091208      2.080704  
1 1 1 -3  24  1  o 32.547  1.4243 10.872  0.9265  10.787  1.2852  10.964  1.3368  32.427  1.9817 32.666  2.0462 -0.2385063     2.848530  
1 1 1 -3  24  2  o 19.001  1.0360 0.0000  0.0000  ?       ?       3.6362  0.3937  ?       ?      19.001  1.0360 ?              ?         
1 1 1 -3  24  3  o 22.334  0.8341 4.9794  0.3700  4.2778  0.4955  5.8636  0.5563  20.573  1.2044 24.096  1.1544 -3.523699      1.668251  
1 1 1 -3  24  4  o 23.843  1.1418 0.0000  0.0000  ?       ?       5.7441  0.5445  ?       ?      23.843  1.1418 ?              ?         
1 1 1 -3  24  5  o 38.460  1.6786 0.0000  0.0000  ?       ?       15.141  1.2912  ?       ?      38.460  1.6786 ?              ?         
1 1 1 -3  24  6  o 5.6959  1.4865 0.3436  0.1711  0.3436  0.1711  ?       ?       5.6959  1.4865 ?       ?      ?              ?         
1 1 1 -3  24  7  o 11.078  0.9562 1.3159  0.1916  1.8572  0.2722  0.7842  0.2698  13.554  1.0043 8.6019  1.6274 4.952117       1.912307  
1 1 1 -3  24  8  f 18.459  1.6913 3.0594  0.4593  4.6737  1.2384  2.8020  0.4946  20.420  3.0324 16.497  1.4989 3.922770       3.382588  
1 1 1 -3  24  9  o 2.8043  1.3071 -0.1577 0.1790  -0.1577 0.1790  ?       ?       2.8043  1.3071 ?       ?      ?              ?         
1 1 1 -3  24  10 o 11.467  0.8229 1.3360  0.1869  1.2889  0.2460  1.4003  0.2875  11.244  1.0937 11.691  1.2297 -0.4465799     1.645733  
1 1 1 -3  24  11 o 7.0316  1.9064 0.0000  0.0000  ?       ?       0.5514  0.2748  ?       ?      7.0316  1.9064 ?              ?         
1 1 1 -3  24  12 o 15.383  0.8528 2.3585  0.2569  3.1005  0.4134  1.8915  0.3279  17.278  1.1962 13.487  1.2157 3.791361       1.705559  
1 1 1 -3  24  13 o 13.467  0.8323 1.8906  0.2228  2.0453  0.3086  1.7220  0.3221  14.077  1.0962 12.856  1.2526 1.221294       1.664506  
1 1 1 -3  24  14 o 6.1030  1.6810 0.4210  0.2116  0.4210  0.2116  ?       ?       6.1030  1.6810 ?       ?      ?              ?         
1 1 1 -3  24  15 o 8.8762  1.1315 0.8054  0.1903  0.4110  0.2403  1.4690  0.3118  5.9947  1.8339 11.758  1.3258 -5.763061      2.262936  
1 1 1 -3  24  16 f 8.9809  1.4863 0.8590  0.2294  0.7523  0.2603  1.2287  0.4846  8.1410  1.6565 9.8209  2.4683 -1.679902      2.972636  
1 1 1 -3  25  2  o 6.8033  1.0379 0.4628  0.1297  0.4140  0.1564  0.5703  0.2321  6.2773  1.2897 7.3293  1.6264 -1.051991      2.075706  
1 1 1 -3  25  3  o 11.494  1.2006 0.0000  0.0000  ?       ?       1.3395  0.2760  ?       ?      11.494  1.2006 ?              ?         
1 1 1 -3  25  4  o 21.744  1.5237 5.0582  0.5894  4.6971  1.0996  5.2038  0.6981  20.950  2.6245 22.538  1.5488 -1.588232      3.047410  
1 1 1 -3  25  6  o 6.6608  0.9522 0.3214  0.1316  0.0610  0.1555  0.9795  0.2472  3.5334  1.4256 9.7881  1.2626 -6.254735      1.904332  
1 1 1 -3  25  7  o 6.6441  1.0374 0.3346  0.1348  0.1502  0.1563  0.8691  0.2662  4.1183  1.4826 9.1698  1.4513 -5.051558      2.074736  
1 1 1 -3  25  8  o 9.7189  1.2179 0.7946  0.1639  0.7170  0.1749  1.3530  0.4691  8.3932  1.0422 11.045  2.2015 -2.651581      2.435713  
1 1 1 -3  25  9  o 25.918  0.9618 6.9759  0.4919  6.9998  0.7597  6.9587  0.6455  25.876  1.4679 25.960  1.2432 -0.8362007E-01 1.923633  
1 1 1 -3  25  10 o 17.756  1.0665 0.0000  0.0000  ?       ?       3.2463  0.3787  ?       ?      17.756  1.0665 ?              ?         
1 1 1 -3  25  11 o 16.850  0.7808 2.9357  0.2631  2.9093  0.3729  2.9618  0.3713  16.771  1.1116 16.929  1.0967 -0.1581573     1.561560  
1 1 1 -3  25  12 o 6.8435  1.9579 0.0000  0.0000  ?       ?       0.5411  0.2816  ?       ?      6.8435  1.9579 ?              ?         
1 1 1 -3  25  13 o 5.8830  1.4511 0.3768  0.1907  0.3952  0.2148  0.3082  0.4138  5.9128  1.7162 5.8532  2.3403 0.5963373E-01  2.902151  
1 1 1 -3  25  15 o 16.782  0.8995 2.7050  0.2853  4.0981  0.5168  2.0946  0.3421  19.528  1.3233 14.035  1.2186 5.492624       1.798961  
1 1 1 -3  25  16 o 11.255  1.1860 1.3759  0.2353  2.5798  0.3731  0.5816  0.3031  15.595  1.1963 6.9148  2.0483 8.679968       2.372055  
1 1 1 -3  25  17 o 3.5542  1.7208 0.0000  0.0000  ?       ?       -0.4517 0.3789  ?       ?      3.5542  1.7208 ?              ?         
1 1 1 -3  26  1  o 18.930  0.7389 3.6244  0.2789  3.6520  0.4111  3.6008  0.3797  18.989  1.0826 18.871  1.0059 0.1173191      1.477793  
1 1 1 -3  26  2  o 6.6335  1.0571 0.4782  0.1372  0.5413  0.1752  0.3784  0.2204  7.2925  1.2014 5.9745  1.7397 1.318032       2.114248  
1 1 1 -3  26  3  o 11.947  0.7564 1.4638  0.1788  1.6558  0.2484  1.2572  0.2577  12.785  0.9714 11.110  1.1596 1.675249       1.512727  
1 1 1 -3  26  4  o 16.659  0.9984 0.0000  0.0000  ?       ?       2.8182  0.3327  ?       ?      16.659  0.9984 ?              ?         
1 1 1 -3  26  5  o 14.021  1.9666 2.4602  0.3130  1.9419  1.0254  2.5135  0.3287  12.326  3.7915 15.716  1.0458 -3.389393      3.933122  
1 1 1 -3  26  7  o 10.312  1.3590 0.0000  0.0000  ?       ?       1.1086  0.2803  ?       ?      10.312  1.3590 ?              ?         
1 1 1 -3  26  8  o 18.360  1.0886 0.0000  0.0000  ?       ?       3.4771  0.3997  ?       ?      18.360  1.0886 ?              ?         
1 1 1 -3  26  9  o 17.389  1.0650 0.0000  0.0000  ?       ?       3.1196  0.3704  ?       ?      17.389  1.0650 ?              ?         
1 1 1 -3  26  10 o 6.0048  1.0749 0.4709  0.1834  0.7330  0.2036  -0.6591 0.4227  8.3756  1.2152 3.6341  1.7735 4.741473       2.149867  
1 1 1 -3  26  11 o 9.6659  1.1393 0.9749  0.2202  0.9749  0.2202  ?       ?       9.6659  1.1393 ?       ?      ?              ?         
1 1 1 -3  26  12 o 15.814  1.1363 0.0000  0.0000  ?       ?       2.6203  0.3594  ?       ?      15.814  1.1363 ?              ?         
1 1 1 -3  26  13 o 12.338  1.2414 0.0000  0.0000  ?       ?       1.6141  0.3063  ?       ?      12.338  1.2414 ?              ?         
1 1 1 -3  26  14 o 12.089  1.0145 1.4026  0.2198  1.1855  0.2524  2.0823  0.4466  10.552  1.1962 13.626  1.6389 -3.074284      2.029004  
1 1 1 -3  26  15 o 15.623  3.6684 4.2453  1.1279  4.2453  1.1279  ?       ?       15.623  3.6684 ?       ?      ?              ?         
1 1 1 -3  27  1  o 10.202  0.7434 0.8662  0.1368  0.5513  0.1598  1.7310  0.2649  7.3554  1.0865 13.049  1.0149 -5.693850      1.486803  
1 1 1 -3  27  2  o 18.400  0.7333 3.4458  0.2693  3.4248  0.3931  3.4645  0.3696  18.336  1.0720 18.464  1.0008 -0.1276951     1.466568  
1 1 1 -3  27  3  o 27.576  1.2655 0.0000  0.0000  ?       ?       7.8124  0.6979  ?       ?      27.576  1.2655 ?              ?         
1 1 1 -3  27  4  o 19.030  1.0159 0.0000  0.0000  ?       ?       3.7005  0.3867  ?       ?      19.030  1.0159 ?              ?         
1 1 1 -3  27  5  o 16.086  0.7464 2.5789  0.2363  2.1049  0.3058  3.2821  0.3724  14.302  1.0690 17.871  1.0420 -3.569612      1.492858  
1 1 1 -3  27  6  o 25.458  1.2291 7.0130  0.6242  7.6362  0.9213  6.4841  0.8487  26.498  1.7385 24.418  1.7379 2.079897       2.458235  
1 1 1 -3  27  7  o 9.9218  1.2202 1.2071  0.2066  1.4103  0.2506  0.7754  0.3652  11.697  1.0711 8.1464  2.1929 3.550827       2.440497  
1 1 1 -3  27  8  o 4.3299  1.5820 0.1747  0.1786  0.1747  0.1786  ?       ?       4.3299  1.5820 ?       ?      ?              ?         
1 1 1 -3  27  9  o 2.9455  1.4362 0.0000  0.0000  ?       ?       -0.4465 0.2750  ?       ?      2.9455  1.4362 ?              ?         
1 1 1 -3  27  10 o 11.795  1.1222 1.4555  0.2647  1.4555  0.2647  ?       ?       11.795  1.1222 ?       ?      ?              ?         
1 1 1 -3  27  11 o 13.764  1.0485 2.1014  0.2786  2.3039  0.3637  1.8137  0.4335  14.752  1.2326 12.776  1.6964 1.975933       2.096935  
1 1 1 -3  27  12 o 11.028  2.0659 1.5763  0.3111  2.1928  1.1069  1.5234  0.3242  10.237  3.8974 11.819  1.3716 -1.581823      4.131743  
1 1 1 -3  27  14 o 11.899  1.1962 1.5225  0.2847  1.5225  0.2847  ?       ?       11.899  1.1962 ?       ?      ?              ?         
1 1 1 -3  28  1  o 14.173  0.7247 2.0149  0.2026  2.5470  0.3113  1.6235  0.2670  15.775  0.9865 12.572  1.0618 3.203382       1.449350  
1 1 1 -3  28  2  o 11.764  1.1262 1.3606  0.2262  2.7963  0.3795  0.5694  0.2817  16.442  1.1541 7.0858  1.9343 9.356028       2.252458  
1 1 1 -3  28  3  o 12.911  0.8782 1.7745  0.2180  1.8838  0.2787  1.6023  0.3499  13.519  1.0309 12.303  1.4220 1.215717       1.756380  
1 1 1 -3  28  4  o 19.107  1.0829 0.0000  0.0000  ?       ?       3.7684  0.4138  ?       ?      19.107  1.0829 ?              ?         
1 1 1 -3  28  5  o 17.285  0.8086 3.0558  0.2734  3.3110  0.4414  2.8968  0.3483  17.807  1.2394 16.762  1.0389 1.045408       1.617222  
1 1 1 -3  28  6  o 3.6226  1.5188 0.0455  0.1855  0.0455  0.1855  ?       ?       3.6226  1.5188 ?       ?      ?              ?         
1 1 1 -3  28  7  o 7.6020  1.1068 0.8119  0.2100  1.2924  0.2542  -0.2223 0.3729  11.124  1.1425 4.0799  1.8959 7.044166       2.213508  
1 1 1 -3  28  8  o 12.082  2.1357 1.4955  0.3673  2.9286  1.0940  1.3134  0.3899  13.339  3.8730 10.825  1.8011 2.514010       4.271318  
1 1 1 -3  28  9  o 8.0364  1.1233 0.7141  0.1715  0.6544  0.2211  0.8044  0.2719  7.6603  1.4966 8.4126  1.6754 -0.7522821     2.246557  
1 1 1 -3  28  10 o 11.365  0.9150 1.4061  0.2040  1.7132  0.2901  1.1057  0.2869  12.697  1.1424 10.034  1.4296 2.662922       1.829974  
1 1 1 -3  28  11 o 5.4572  1.7399 0.3434  0.2137  0.3434  0.2137  ?       ?       5.4572  1.7399 ?       ?      ?              ?         
1 1 1 -3  28  12 o 7.3721  1.2431 0.6626  0.1788  0.7112  0.2287  0.5861  0.2867  7.8904  1.5033 6.8538  1.9803 1.036527       2.486267  
1 1 1 -3  29  1  o 12.930  1.0101 1.7178  0.2612  1.7178  0.2612  ?       ?       12.930  1.0101 ?       ?      ?              ?         
1 1 1 -3  29  2  o 14.761  0.7541 2.1919  0.2195  2.6884  0.3460  1.8574  0.2840  16.118  1.0733 13.403  1.0595 2.715097       1.508102  
1 1 1 -3  29  3  o 15.724  0.7800 2.5345  0.2434  2.9737  0.3704  2.2007  0.3230  16.910  1.0954 14.539  1.1107 2.370715       1.559995  
1 1 1 -3  29  4  o 22.436  1.7926 6.1299  0.7135  5.9646  1.3175  6.1985  0.8487  21.223  3.1038 23.648  1.7945 -2.425144      3.585256  
1 1 1 -3  29  5  o 8.9034  1.0949 0.9355  0.1796  1.2711  0.2437  0.5360  0.2658  11.033  1.1043 6.7738  1.8910 4.259095       2.189806  
1 1 1 -3  29  6  o 13.885  0.8626 1.9202  0.2321  2.7492  0.3805  1.4293  0.2928  16.161  1.1773 11.610  1.2610 4.550936       1.725154  
1 1 1 -3  29  7  o 7.7686  1.1419 0.7489  0.1894  1.1958  0.2561  0.2092  0.2814  10.629  1.2045 4.9086  1.9404 5.720053       2.283858  
1 1 1 -3  29  8  f 15.871  0.7982 2.6418  0.2519  2.2970  0.3387  3.0684  0.3767  14.706  1.1515 17.036  1.1056 -2.329975      1.596347  
1 1 1 -3  29  9  o 5.8926  0.9674 0.3158  0.1807  0.8564  0.2330  -0.5000 0.2862  8.8930  1.3098 2.8922  1.4241 6.000772       1.934896  
1 1 1 -3  29  10 o 3.5074  1.1089 -0.0722 0.1693  0.0803  0.2145  -0.3239 0.2755  3.9004  1.6341 3.1144  1.4995 0.7859938      2.217841  
1 1 1 -3  30  1  o 4.8961  1.6171 0.2571  0.1840  0.2571  0.1840  ?       ?       4.8961  1.6171 ?       ?      ?              ?         
1 1 1 -3  30  2  o 15.825  0.7681 2.5762  0.2410  2.9085  0.3718  2.3354  0.3166  16.675  1.1149 14.976  1.0570 1.699754       1.536263  
1 1 1 -3  30  3  o 22.653  0.8713 5.1404  0.3762  6.4078  0.6630  4.5387  0.4568  24.474  1.3545 20.833  1.0963 3.640657       1.742585  
1 1 1 -3  30  5  o 10.222  1.1743 1.1134  0.2401  1.1134  0.2401  ?       ?       10.222  1.1743 ?       ?      ?              ?         
1 1 1 -3  30  6  o 12.832  1.1882 0.0000  0.0000  ?       ?       1.7424  0.3049  ?       ?      12.832  1.1882 ?              ?         
1 1 1 -3  30  7  o 16.148  1.1786 2.8018  0.3806  2.8018  0.3806  ?       ?       16.148  1.1786 ?       ?      ?              ?         
1 1 1 -3  30  8  o 12.223  1.0624 1.6015  0.2406  1.4877  0.2870  1.8709  0.4416  11.744  1.2218 12.703  1.7383 -0.9597273     2.124724  
1 1 1 -3  31  2  o 8.1779  1.2658 0.7198  0.2070  0.7198  0.2070  ?       ?       8.1779  1.2658 ?       ?      ?              ?         
1 1 1 -3  31  3  o 13.028  1.4702 0.0000  0.0000  ?       ?       1.8492  0.3831  ?       ?      13.028  1.4702 ?              ?         
1 1 1 -3  31  4  f 9.9556  1.0843 1.1043  0.1906  1.0771  0.2268  1.1698  0.3519  10.044  1.1289 9.8670  1.8516 0.1772223      2.168615  
1 1 1 -3  31  5  o 15.378  0.9815 2.6336  0.2967  2.9932  0.4076  2.2283  0.4328  16.666  1.2228 14.090  1.5357 2.576033       1.963068  
1 1 1 -3  32  1  o 8.7887  1.0821 0.8952  0.1777  0.9585  0.2273  0.7957  0.2850  9.4374  1.2041 8.1400  1.7984 1.297443       2.164289  
1 1 1 -3  32  2  o 12.209  0.9026 1.6358  0.2171  1.7725  0.2925  1.4683  0.3238  12.883  1.1353 11.534  1.4035 1.349442       1.805236  
1 1 1 -2  -32 7  o 6.3093  0.9138 0.4216  0.1566  -0.1828 0.2260  0.9802  0.2173  3.0474  1.4325 9.5712  1.1350 -6.523767      1.827686  
1 1 1 -2  -32 8  o 2.7588  0.9333 -0.2916 0.1421  -0.0634 0.2234  -0.4466 0.1841  3.3860  1.5342 2.1317  1.0631 1.254300       1.866566  
1 1 1 -2  -32 9  o 7.8944  1.0525 0.7425  0.1578  0.4803  0.2336  0.9625  0.2140  6.2970  1.7776 9.4917  1.1275 -3.194733      2.105022  
1 1 1 -2  -32 10 o 9.8208  0.8983 1.0363  0.1719  1.1029  0.2790  0.9956  0.2182  9.9904  1.3963 9.6512  1.1306 0.3392448      1.796626  
1 1 1 -2  -32 11 o 8.9576  1.0356 0.8539  0.1764  1.1166  0.2998  0.7148  0.2182  9.9737  1.5030 7.9414  1.4253 2.032243       2.071292  
1 1 1 -2  -31 1  o 8.6660  0.9367 0.7615  0.1524  1.0012  0.2791  0.6597  0.1819  9.4816  1.4721 7.8504  1.1587 1.631162       1.873389  
1 1 1 -2  -31 2  o 2.8134  0.9144 -0.1617 0.1326  -0.6387 0.2508  0.0232  0.1562  2.4218  1.2109 3.2049  1.3705 -0.7830715     1.828852  
1 1 1 -2  -31 3  o 14.362  0.8246 2.2105  0.2334  2.2251  0.3618  2.2001  0.3054  14.318  1.2633 14.406  1.0602 -0.8801651E-01 1.649245  
1 1 1 -2  -31 4  o 8.3535  0.9432 0.7923  0.1461  0.6530  0.2305  0.8859  0.1889  7.5281  1.5812 9.1790  1.0288 -1.650902      1.886413  
1 1 1 -2  -31 5  o 9.9615  0.8580 1.0753  0.1669  0.9109  0.2503  1.2070  0.2240  9.1847  1.3628 10.738  1.0428 -1.553585      1.716045  
1 1 1 -2  -31 6  o 2.6755  0.9125 -0.2500 0.1384  -0.3258 0.2378  -0.2112 0.1702  2.8498  1.3769 2.5011  1.1979 0.3487005      1.825095  
1 1 1 -2  -31 7  o 4.0706  1.0621 -0.1140 0.1434  0.4185  0.2401  -0.4093 0.1788  5.9823  1.8335 2.1589  1.0726 3.823452       2.124247  
1 1 1 -2  -31 8  o 6.8824  0.8970 0.2697  0.1452  1.2917  0.2755  -0.1234 0.1709  10.999  1.2525 2.7657  1.2845 8.233286       1.794034  
1 1 1 -2  -31 9  f 3.1880  0.9695 -0.0964 0.1345  -0.4670 0.2175  0.1331  0.1712  2.4127  1.1963 3.9633  1.5261 -1.550548      1.939057  
1 1 1 -2  -31 10 o 6.8060  1.0357 0.5647  0.1502  0.1840  0.2254  0.8689  0.2015  4.5275  1.7495 9.0846  1.1092 -4.557141      2.071498  
1 1 1 -2  -31 11 o 4.7155  1.7574 0.2183  0.2219  0.2183  0.2219  ?       ?       4.7155  1.7574 ?       ?      ?              ?         
1 1 1 -2  -31 12 o 3.5704  1.0634 -0.0055 0.1448  -0.2689 0.2345  0.1569  0.1841  2.9497  1.4111 4.1911  1.5913 -1.241388      2.126854  
1 1 1 -2  -31 13 o 7.4525  1.1511 0.6048  0.1626  0.7994  0.2714  0.4958  0.2031  8.3258  1.6888 6.5793  1.5646 1.746415       2.302139  
1 1 1 -2  -31 14 o 7.6511  1.1168 0.6388  0.1774  1.1803  0.2750  0.2532  0.2321  10.418  1.3200 4.8843  1.8018 5.533692       2.233565  
1 1 1 -2  -31 15 f 5.7699  1.1768 0.2880  0.1726  0.7729  0.2754  -0.0255 0.2215  8.0339  1.7623 3.5059  1.5601 4.528000       2.353668  
1 1 1 -2  -31 16 o 6.0315  1.4188 0.4365  0.1967  0.5123  0.3143  0.3877  0.2522  6.3729  2.1136 5.6902  1.8933 0.6827159      2.837597  
1 1 1 -2  -31 17 o 4.2597  1.7737 0.0000  0.0000  ?       ?       0.1176  0.2503  ?       ?      4.2597  1.7737 ?              ?         
1 1 1 -2  -30 1  o 6.5709  1.7030 0.4911  0.2049  0.4993  0.2109  0.3526  0.8633  6.5473  1.6180 6.5946  2.9972 -0.4726171E-01 3.406074  
1 1 1 -2  -30 2  f 9.6262  0.7857 0.9497  0.1482  1.2646  0.2297  0.7251  0.1940  10.984  1.0456 8.2685  1.1729 2.715462       1.571324  
1 1 1 -2  -30 3  o 16.191  0.9908 2.7241  0.3208  2.7241  0.3208  ?       ?       16.191  0.9908 ?       ?      ?              ?         
1 1 1 -2  -30 4  o 2.1761  1.0859 -0.4859 0.1933  -0.4859 0.1933  ?       ?       2.1761  1.0859 ?       ?      ?              ?         
1 1 1 -2  -30 6  o 2.3438  1.1248 0.0000  0.0000  ?       ?       -0.2000 0.1519  ?       ?      2.3438  1.1248 ?              ?         
1 1 1 -2  -30 10 o 9.3762  1.1338 0.9219  0.2126  0.9219  0.2126  ?       ?       9.3762  1.1338 ?       ?      ?              ?         
1 1 1 -2  -30 13 f 5.0988  1.8013 0.2754  0.2298  0.2754  0.2298  ?       ?       5.0988  1.8013 ?       ?      ?              ?         
1 1 1 -2  -30 14 o 3.1845  1.0104 -0.1000 0.1423  0.0449  0.1889  -0.2902 0.2164  3.6197  1.5258 2.7494  1.3250 0.8702779      2.020843  
1 1 1 -2  -30 15 o 13.640  1.2090 0.0000  0.0000  ?       ?       1.9766  0.3298  ?       ?      13.640  1.2090 ?              ?         
1 1 1 -2  -30 18 o 3.8486  1.6456 0.0451  0.2251  0.0451  0.2251  ?       ?       3.8486  1.6456 ?       ?      ?              ?         
1 1 1 -2  -30 19 o 6.0252  1.1407 0.3513  0.1756  -0.0266 0.2346  0.8327  0.2647  3.5955  1.6027 8.4549  1.6235 -4.859437      2.281343  
1 1 1 -2  -30 20 o 7.5413  1.2982 0.6959  0.1929  0.7307  0.2533  0.6479  0.2976  7.8924  1.6573 7.1903  1.9985 0.7021122      2.596305  
1 1 1 -2  -29 1  o 7.9971  0.9232 0.7148  0.1380  0.5006  0.2021  0.9020  0.1889  6.6715  1.5437 9.3227  1.0131 -2.651232      1.846476  
1 1 1 -2  -29 2  o 6.1640  1.6046 0.4292  0.1997  0.4292  0.1997  ?       ?       6.1640  1.6046 ?       ?      ?              ?         
1 1 1 -2  -29 3  o 8.0900  1.0325 0.0000  0.0000  ?       ?       0.6780  0.1671  ?       ?      8.0900  1.0325 ?              ?         
1 1 1 -2  -29 4  o 8.8023  1.3871 1.0801  0.3923  1.9072  0.4447  -1.8193 0.8326  13.197  1.6849 4.4077  2.2038 8.789253       2.774110  
1 1 1 -2  -29 5  o 3.9834  1.4072 -0.7354 0.3359  -0.5664 0.3673  -1.5982 0.8302  3.4062  1.6607 4.5607  2.2722 -1.154430      2.814359  
1 1 1 -2  -29 6  o 10.212  2.0660 0.9404  0.3816  0.5826  0.4224  2.5317  0.8907  7.0085  2.4454 13.416  3.3308 -6.407168      4.132066  
1 1 1 -2  -29 7  o 8.0819  1.8813 0.8924  0.3828  1.0956  0.4332  0.1677  0.8181  9.5113  2.2992 6.6525  2.9784 2.858781       3.762599  
1 1 1 -2  -29 8  o 17.357  1.5256 3.3384  0.4623  3.1989  0.5349  3.7499  0.9189  17.220  1.5531 17.495  2.6263 -0.2743912     3.051195  
1 1 1 -2  -29 9  o 7.3321  1.8649 0.6660  0.3418  0.7695  0.3805  0.2333  0.7778  7.9743  2.2740 6.6899  2.9563 1.284325       3.729738  
1 1 1 -2  -29 10 o 7.0972  1.7415 0.0553  0.1822  -0.0505 0.1881  1.6749  0.7359  3.2219  1.4356 10.972  3.1734 -7.750485      3.482983  
1 1 1 -2  -29 11 o 13.618  1.5902 2.5057  0.2802  2.6648  0.3062  1.6870  0.6948  16.083  0.9519 11.152  3.0347 4.930299       3.180487  
1 1 1 -2  -29 12 o 5.3104  2.4866 0.0000  0.0000  ?       ?       -0.3052 0.6594  ?       ?      5.3104  2.4866 ?              ?         
1 1 1 -2  -29 13 o 11.785  2.9543 0.0000  0.0000  ?       ?       1.8492  0.6956  ?       ?      11.785  2.9543 ?              ?         
1 1 1 -2  -29 14 o 5.2718  1.5727 0.1092  0.3096  0.3729  0.3503  -0.8318 0.6618  5.9476  2.2096 4.5961  2.2387 1.351470       3.145479  
1 1 1 -2  -29 15 o 9.4632  1.9766 1.0464  0.3619  1.0464  0.3619  ?       ?       9.4632  1.9766 ?       ?      ?              ?         
1 1 1 -2  -29 16 o 5.4101  1.7024 -0.0630 0.2926  -0.2033 0.3254  0.5297  0.6689  3.7999  1.7677 7.0203  2.9099 -3.220422      3.404789  
1 1 1 -2  -29 17 o 19.575  1.2889 4.1462  0.4707  3.8516  0.5647  4.8165  0.8520  18.837  1.4991 20.313  2.0971 -1.476086      2.577805  
1 1 1 -2  -29 18 o 4.2840  1.2382 -0.1501 0.1960  0.3945  0.3136  -0.4993 0.2511  5.9156  2.1029 2.6523  1.3078 3.263312       2.476375  
1 1 1 -2  -29 19 o 4.2022  1.2379 0.0994  0.1703  0.0837  0.2224  0.1217  0.2648  3.9999  1.6691 4.4046  1.8286 -0.4047492     2.475800  
1 1 1 -2  -29 20 f 7.8850  1.8725 0.0000  0.0000  ?       ?       0.7391  0.2913  ?       ?      7.8850  1.8725 ?              ?         
1 1 1 -2  -29 21 o 11.502  1.3150 0.0000  0.0000  ?       ?       1.4350  0.3025  ?       ?      11.502  1.3150 ?              ?         
1 1 1 -2  -28 1  o 14.966  0.9869 2.3047  0.2954  2.3047  0.2954  ?       ?       14.966  0.9869 ?       ?      ?              ?         
1 1 1 -2  -28 2  o 14.335  0.9928 0.0000  0.0000  ?       ?       2.1098  0.2846  ?       ?      14.335  0.9928 ?              ?         
1 1 1 -2  -28 3  f 11.353  0.8924 0.0000  0.0000  ?       ?       1.3169  0.2026  ?       ?      11.353  0.8924 ?              ?         
1 1 1 -2  -28 4  o 12.460  0.9762 1.5953  0.2433  1.5953  0.2433  ?       ?       12.460  0.9762 ?       ?      ?              ?         
1 1 1 -2  -28 5  o 13.569  0.6849 1.8898  0.1855  1.8569  0.2531  1.9279  0.2726  13.452  0.9406 13.686  0.9959 -0.2339792     1.369845  
1 1 1 -2  -28 6  o 19.439  1.0135 3.8909  0.3940  3.8909  0.3940  ?       ?       19.439  1.0135 ?       ?      ?              ?         
1 1 1 -2  -28 8  o 4.2268  1.0062 0.1691  0.1122  0.0092  0.1753  0.2800  0.1460  3.3825  1.4493 5.0711  1.3961 -1.688632      2.012387  
1 1 1 -2  -28 9  o 19.150  1.0164 3.7739  0.3893  3.7739  0.3893  ?       ?       19.150  1.0164 ?       ?      ?              ?         
1 1 1 -2  -28 10 o 5.7324  1.5130 0.3628  0.1760  0.3628  0.1760  ?       ?       5.7324  1.5130 ?       ?      ?              ?         
1 1 1 -2  -28 12 o 14.002  0.9521 2.0124  0.2666  2.0124  0.2666  ?       ?       14.002  0.9521 ?       ?      ?              ?         
1 1 1 -2  -28 13 o 18.476  1.3039 3.5733  0.4818  3.5733  0.4818  ?       ?       18.476  1.3039 ?       ?      ?              ?         
1 1 1 -2  -28 14 o 7.7062  1.2448 0.6185  0.1919  0.6185  0.1919  ?       ?       7.7062  1.2448 ?       ?      ?              ?         
1 1 1 -2  -28 15 o 7.4739  1.4279 0.0000  0.0000  ?       ?       0.6081  0.2058  ?       ?      7.4739  1.4279 ?              ?         
1 1 1 -2  -28 16 o 6.0812  1.6159 0.4152  0.1999  0.4152  0.1999  ?       ?       6.0812  1.6159 ?       ?      ?              ?         
1 1 1 -2  -28 17 o 9.9900  0.8040 1.0194  0.1589  0.8578  0.2087  1.2423  0.2451  9.0625  1.1513 10.918  1.1225 -1.855027      1.607966  
1 1 1 -2  -28 18 o 6.2264  1.1685 0.4253  0.1495  0.3136  0.1981  0.5731  0.2278  5.3241  1.6724 7.1286  1.6324 -1.804498      2.336963  
1 1 1 -2  -28 19 o 7.9686  1.3203 0.6758  0.2104  0.6758  0.2104  ?       ?       7.9686  1.3203 ?       ?      ?              ?         
1 1 1 -2  -28 21 o 3.1132  1.0487 -0.2976 0.1751  -0.4074 0.2261  -0.1326 0.2770  2.5960  1.2742 3.6303  1.6660 -1.034336      2.097436  
1 1 1 -2  -28 22 o 4.0491  1.7042 0.0790  0.2351  0.0790  0.2351  ?       ?       4.0491  1.7042 ?       ?      ?              ?         
1 1 1 -2  -28 23 o 3.6604  1.2534 -0.2343 0.2103  -0.1699 0.2287  -0.5878 0.5357  3.1276  1.4645 4.1931  2.0345 -1.065453      2.506730  
1 1 1 -2  -28 24 o 4.1730  1.2873 -0.1188 0.2514  0.2596  0.2835  -1.5135 0.5443  5.0424  1.9592 3.3036  1.6702 1.738867       2.574519  
1 1 1 -2  -27 1  o 14.684  1.1480 2.2291  0.3372  2.2291  0.3372  ?       ?       14.684  1.1480 ?       ?      ?              ?         
1 1 1 -2  -27 2  o 6.8451  1.4552 0.5095  0.1932  0.5095  0.1932  ?       ?       6.8451  1.4552 ?       ?      ?              ?         
1 1 1 -2  -27 3  f 15.856  0.6923 2.5675  0.2191  2.5954  0.3018  2.5364  0.3187  15.958  0.9457 15.755  1.0114 0.2036209      1.384618  
1 1 1 -2  -27 4  o 7.8243  1.1947 0.6289  0.1870  0.6289  0.1870  ?       ?       7.8243  1.1947 ?       ?      ?              ?         
1 1 1 -2  -27 5  o 24.222  0.8354 5.9141  0.3978  5.5095  0.5106  6.5392  0.6346  23.224  1.0992 25.219  1.2582 -1.995134      1.670723  
1 1 1 -2  -27 6  o 17.616  0.6849 3.1080  0.2388  2.8606  0.3116  3.4600  0.3717  16.790  0.9278 18.441  1.0078 -1.651443      1.369819  
1 1 1 -2  -27 7  o 13.557  0.6368 1.8632  0.1726  1.9241  0.2449  1.8031  0.2433  13.780  0.8887 13.335  0.9123 0.4451771      1.273641  
1 1 1 -2  -27 8  o 18.234  0.9401 3.3742  0.3428  3.3742  0.3428  ?       ?       18.234  0.9401 ?       ?      ?              ?         
1 1 1 -2  -27 9  o 2.5724  1.1726 0.0000  0.0000  ?       ?       -0.0838 0.1343  ?       ?      2.5724  1.1726 ?              ?         
1 1 1 -2  -27 10 o 9.6224  0.9683 0.9410  0.1863  0.9410  0.1863  ?       ?       9.6224  0.9683 ?       ?      ?              ?         
1 1 1 -2  -27 12 o 7.4499  1.0115 0.0000  0.0000  ?       ?       0.5662  0.1507  ?       ?      7.4499  1.0115 ?              ?         
1 1 1 -2  -27 13 o 8.6516  0.8588 0.6388  0.1316  1.2303  0.2596  0.4344  0.1526  10.920  1.1887 6.3830  1.2397 4.537109       1.717551  
1 1 1 -2  -27 14 o 4.6242  1.5428 0.2185  0.1675  0.2185  0.1675  ?       ?       4.6242  1.5428 ?       ?      ?              ?         
1 1 1 -2  -27 15 o 5.9261  1.4330 0.3839  0.1682  0.3839  0.1682  ?       ?       5.9261  1.4330 ?       ?      ?              ?         
1 1 1 -2  -27 16 o 5.1802  1.0951 0.2786  0.1321  0.4379  0.1885  0.1247  0.1853  6.2936  1.5136 4.0668  1.5831 2.226843       2.190269  
1 1 1 -2  -27 17 o 3.9909  1.5753 0.0000  0.0000  ?       ?       0.1106  0.1852  ?       ?      3.9909  1.5753 ?              ?         
1 1 1 -2  -27 18 o 16.254  0.7262 2.7031  0.2325  2.6295  0.3021  2.8101  0.3643  16.020  0.9430 16.487  1.1047 -0.4676933     1.452398  
1 1 1 -2  -27 19 o 5.1363  2.0035 0.2287  0.2971  0.2287  0.2971  ?       ?       5.1363  2.0035 ?       ?      ?              ?         
1 1 1 -2  -27 20 o 6.1696  1.2315 0.2793  0.2164  0.9004  0.3161  -0.2689 0.2970  8.8706  1.8431 3.4686  1.6339 5.401972       2.463071  
1 1 1 -2  -27 21 o 6.9986  1.0779 0.3302  0.2482  -0.8391 0.3685  1.3013  0.3358  3.0434  1.5159 10.954  1.5327 -7.910338      2.155744  
1 1 1 -2  -27 22 o 4.7804  2.0140 0.0000  0.0000  ?       ?       0.1210  0.3288  ?       ?      4.7804  2.0140 ?              ?         
1 1 1 -2  -27 24 o 9.3112  1.3580 0.9368  0.2529  0.9368  0.2529  ?       ?       9.3112  1.3580 ?       ?      ?              ?         
1 1 1 -2  -27 25 o 4.0476  1.8482 0.0000  0.0000  ?       ?       -0.0868 0.3362  ?       ?      4.0476  1.8482 ?              ?         
1 1 1 -2  -27 26 o 5.8510  2.2250 0.0000  0.0000  ?       ?       0.4090  0.3604  ?       ?      5.8510  2.2250 ?              ?         
1 1 1 -2  -26 1  o 25.163  1.1891 6.4765  0.5984  6.4765  0.5984  ?       ?       25.163  1.1891 ?       ?      ?              ?         
1 1 1 -2  -26 4  o 25.778  1.1861 6.7845  0.6115  6.7845  0.6115  ?       ?       25.778  1.1861 ?       ?      ?              ?         
1 1 1 -2  -26 6  o 17.512  1.0040 0.0000  0.0000  ?       ?       3.1096  0.3516  ?       ?      17.512  1.0040 ?              ?         
1 1 1 -2  -26 7  o 19.620  0.7417 3.9038  0.2867  3.8868  0.3744  3.9280  0.4459  19.593  0.9554 19.646  1.1349 -0.5355644E-01 1.483468  
1 1 1 -2  -26 8  o 8.1456  1.0987 0.6745  0.1790  0.6745  0.1790  ?       ?       8.1456  1.0987 ?       ?      ?              ?         
1 1 1 -2  -26 9  f 18.442  0.9087 3.4401  0.3352  3.4401  0.3352  ?       ?       18.442  0.9087 ?       ?      ?              ?         
1 1 1 -2  -26 10 o 5.7863  0.9573 0.3586  0.1078  0.3417  0.1669  0.3707  0.1412  5.6541  1.4644 5.9185  1.2335 -0.2643399     1.914689  
1 1 1 -2  -26 11 o 8.9039  0.9882 0.8043  0.1760  0.8043  0.1760  ?       ?       8.9039  0.9882 ?       ?      ?              ?         
1 1 1 -2  -26 13 o 11.325  1.1060 1.3078  0.2505  1.3078  0.2505  ?       ?       11.325  1.1060 ?       ?      ?              ?         
1 1 1 -2  -26 15 o 18.490  0.9250 3.4667  0.3421  3.4667  0.3421  ?       ?       18.490  0.9250 ?       ?      ?              ?         
1 1 1 -2  -26 17 o 14.676  0.6527 2.1985  0.1911  2.2333  0.2627  2.1595  0.2786  14.810  0.8871 14.542  0.9578 0.2684650      1.305497  
1 1 1 -2  -26 18 o 9.5143  0.8073 0.9032  0.1502  0.7883  0.1898  1.0963  0.2459  8.7464  1.0848 10.282  1.1959 -1.535760      1.614578  
1 1 1 -2  -26 19 o 10.484  0.9765 1.1300  0.2048  1.1300  0.2048  ?       ?       10.484  0.9765 ?       ?      ?              ?         
1 1 1 -2  -26 21 o 5.0146  1.0922 0.2380  0.1559  0.4912  0.1983  -0.1727 0.2525  6.6507  1.5227 3.3785  1.5662 3.272202       2.184348  
1 1 1 -2  -26 22 o 6.4554  1.0856 0.2868  0.1728  -0.0683 0.2122  0.9858  0.2977  3.3630  1.5110 9.5478  1.5590 -6.184756      2.171106  
1 1 1 -2  -26 23 o 8.7980  1.2775 0.8202  0.2248  0.8202  0.2248  ?       ?       8.7980  1.2775 ?       ?      ?              ?         
1 1 1 -2  -26 24 o 8.3343  1.0720 0.5750  0.1850  0.0888  0.2214  1.6990  0.3367  4.0584  1.6778 12.610  1.3350 -8.551739      2.144098  
1 1 1 -2  -26 25 o 3.4246  1.6916 -0.7568 0.4249  -0.7568 0.4249  ?       ?       3.4246  1.6916 ?       ?      ?              ?         
1 1 1 -2  -26 26 o 7.2046  1.6596 0.5320  0.3324  1.2352  0.4910  -0.0629 0.4516  9.6536  2.5174 4.7557  2.1632 4.897898       3.319109  
1 1 1 -2  -26 27 o 5.9750  2.4412 0.0000  0.0000  ?       ?       0.3986  0.4629  ?       ?      5.9750  2.4412 ?              ?         
1 1 1 -2  -25 1  o 28.535  0.9291 7.8111  0.5032  6.8410  0.6073  9.9345  0.8985  25.941  1.1706 31.129  1.4432 -5.188148      1.858240  
1 1 1 -2  -25 3  o 6.4105  1.8451 0.0676  0.2856  -0.0442 0.3111  0.6673  0.7206  4.3457  1.8972 8.4754  3.1651 -4.129640      3.690115  
1 1 1 -2  -25 4  o 21.118  1.3119 4.3244  0.4973  3.9920  0.5773  5.2812  0.9794  19.774  1.4597 22.462  2.1803 -2.687855      2.623753  
1 1 1 -2  -25 5  o 9.0221  1.2202 1.1430  0.3321  1.9863  0.3741  -1.9895 0.7210  13.972  1.3388 4.0720  2.0405 9.900118       2.440448  
1 1 1 -2  -25 6  o 33.252  1.6080 10.957  1.0366  14.571  1.7475  8.9957  1.2876  37.189  2.3495 29.315  2.1962 7.874090       3.216074  
1 1 1 -2  -25 7  o 21.052  1.2623 4.4283  0.4934  4.2042  0.5898  4.9504  0.9004  20.298  1.4529 21.805  2.0646 -1.506979      2.524604  
1 1 1 -2  -25 8  o 34.892  1.6500 12.472  1.1348  15.014  1.7999  10.795  1.4619  37.724  2.3857 32.059  2.2800 5.664501       3.299964  
1 1 1 -2  -25 9  o 18.084  1.3208 3.4752  0.4312  3.6184  0.5169  3.1473  0.7820  18.851  1.3710 17.317  2.2580 1.533916       2.641613  
1 1 1 -2  -25 10 o 30.397  1.4900 9.1640  0.8826  12.078  1.4587  7.4813  1.1085  33.997  2.1453 26.798  2.0683 7.199114       2.979986  
1 1 1 -2  -25 11 o 12.241  1.5914 1.7626  0.3070  1.8927  0.3490  1.3175  0.6455  13.647  1.2787 10.835  2.9147 2.812092       3.182839  
1 1 1 -2  -25 12 o 6.9397  1.8959 0.5162  0.2705  0.5162  0.2705  ?       ?       6.9397  1.8959 ?       ?      ?              ?         
1 1 1 -2  -25 13 o 11.421  1.5875 1.7714  0.3370  2.3526  0.4083  0.5305  0.5966  15.181  1.3448 7.6611  2.8761 7.520284       3.175007  
1 1 1 -2  -25 14 o 9.5783  1.3331 1.3324  0.3070  2.0436  0.3630  -0.4553 0.5755  14.150  1.2826 5.0065  2.3375 9.143563       2.666270  
1 1 1 -2  -25 15 o 20.192  1.2013 4.2955  0.4676  4.4736  0.5957  4.0097  0.7545  20.859  1.4280 19.526  1.9320 1.332417       2.402501  
1 1 1 -2  -25 16 o 7.2193  1.0512 0.4084  0.1562  1.1077  0.2861  0.1113  0.1865  10.374  1.3789 4.0646  1.5870 6.309361       2.102309  
1 1 1 -2  -25 17 o 20.901  0.9904 4.4377  0.4140  4.4377  0.4140  ?       ?       20.901  0.9904 ?       ?      ?              ?         
1 1 1 -2  -25 18 o 10.354  1.1742 0.0000  0.0000  ?       ?       1.0966  0.2432  ?       ?      10.354  1.1742 ?              ?         
1 1 1 -2  -25 19 o 7.1328  1.0559 0.5863  0.1459  0.7471  0.1892  0.3507  0.2290  8.5379  1.1082 5.7277  1.7978 2.810147       2.111850  
1 1 1 -2  -25 20 o 5.3434  1.8436 0.0000  0.0000  ?       ?       0.2935  0.2395  ?       ?      5.3434  1.8436 ?              ?         
1 1 1 -2  -25 22 o 12.113  1.0368 1.5096  0.2512  1.5096  0.2512  ?       ?       12.113  1.0368 ?       ?      ?              ?         
1 1 1 -2  -25 23 o 5.6800  1.6568 0.3611  0.1997  0.3611  0.1997  ?       ?       5.6800  1.6568 ?       ?      ?              ?         
1 1 1 -2  -25 24 o 8.9502  1.2542 0.8444  0.2245  0.8444  0.2245  ?       ?       8.9502  1.2542 ?       ?      ?              ?         
1 1 1 -2  -25 25 o 4.5296  1.9429 0.0000  0.0000  ?       ?       0.0695  0.3156  ?       ?      4.5296  1.9429 ?              ?         
1 1 1 -2  -25 27 o 5.6938  1.4253 0.2846  0.1925  0.1538  0.2283  0.6061  0.3580  4.3970  1.7448 6.9907  2.2543 -2.593644      2.850687  
1 1 1 -2  -25 28 o 3.4101  1.6660 0.0000  0.0000  ?       ?       -0.5354 0.3762  ?       ?      3.4101  1.6660 ?              ?         
1 1 1 -2  -24 1  o 51.375  2.2362 27.499  2.2977  27.499  2.2977  ?       ?       51.375  2.2362 ?       ?      ?              ?         
1 1 1 -2  -24 2  o 10.799  0.6318 1.1750  0.1363  1.1371  0.1957  1.2108  0.1899  10.628  0.9205 10.971  0.8655 -0.3431063     1.263505  
1 1 1 -2  -24 3  o 6.1278  1.4026 0.3963  0.1683  0.3963  0.1683  ?       ?       6.1278  1.4026 ?       ?      ?              ?         
1 1 1 -2  -24 4  o 17.710  0.9175 3.1574  0.3250  3.1574  0.3250  ?       ?       17.710  0.9175 ?       ?      ?              ?         
1 1 1 -2  -24 5  o 24.962  1.1208 6.2918  0.5595  6.2918  0.5595  ?       ?       24.962  1.1208 ?       ?      ?              ?         
1 1 1 -2  -24 6  o 12.938  0.8177 1.6825  0.2116  1.6825  0.2116  ?       ?       12.938  0.8177 ?       ?      ?              ?         
1 1 1 -2  -24 7  o 26.793  0.8695 7.2672  0.4652  7.4047  0.6432  7.1165  0.6735  27.069  1.1881 26.517  1.2699 0.5517712      1.739015  
1 1 1 -2  -24 8  o 13.564  0.5790 1.7601  0.1531  2.3071  0.2525  1.4417  0.1926  15.150  0.8332 11.978  0.8041 3.171783       1.157934  
1 1 1 -2  -24 9  o 24.622  1.0882 6.1178  0.5359  6.1178  0.5359  ?       ?       24.622  1.0882 ?       ?      ?              ?         
1 1 1 -2  -24 10 o 9.8706  0.6008 0.9712  0.1178  0.8234  0.1592  1.1498  0.1750  9.0465  0.8799 10.695  0.8182 -1.648041      1.201534  
1 1 1 -2  -24 11 f 5.3922  0.8228 0.3260  0.0967  0.0621  0.1448  0.5389  0.1301  3.4664  1.3850 7.3180  0.8887 -3.851629      1.645546  
1 1 1 -2  -24 12 o 17.850  0.6459 3.1419  0.2259  2.9041  0.2875  3.5258  0.3653  16.993  0.8458 18.707  0.9764 -1.713079      1.291822  
1 1 1 -2  -24 13 o 3.6972  1.4194 0.0941  0.1478  0.0941  0.1478  ?       ?       3.6972  1.4194 ?       ?      ?              ?         
1 1 1 -2  -24 14 o 5.3675  0.8673 0.2789  0.1066  0.0455  0.1456  0.5487  0.1566  3.3666  1.3712 7.3685  1.0624 -4.001876      1.734586  
1 1 1 -2  -24 15 o 12.045  0.6208 1.4469  0.1475  1.3783  0.1912  1.5476  0.2317  11.702  0.8168 12.388  0.9352 -0.6856403     1.241642  
1 1 1 -2  -24 16 o 12.976  0.8261 1.6960  0.2144  1.6960  0.2144  ?       ?       12.976  0.8261 ?       ?      ?              ?         
1 1 1 -2  -24 17 o 10.737  0.6845 1.1190  0.1421  0.9946  0.1760  1.3520  0.2409  9.9247  0.8867 11.550  1.0430 -1.625005      1.368951  
1 1 1 -2  -24 19 f 10.781  0.7764 1.2296  0.1605  1.4122  0.2105  0.9761  0.2480  11.809  0.8914 9.7537  1.2714 2.054782       1.552713  
1 1 1 -2  -24 20 o 18.714  0.9516 3.5540  0.3562  3.5540  0.3562  ?       ?       18.714  0.9516 ?       ?      ?              ?         
1 1 1 -2  -24 21 o 8.0779  1.4055 0.5162  0.1651  0.4322  0.1762  1.1239  0.4737  6.3225  1.4271 9.8334  2.4217 -3.510877      2.810906  
1 1 1 -2  -24 22 o 7.0029  1.0397 0.5922  0.2351  1.1957  0.2708  -1.2529 0.4736  10.714  1.2639 3.2913  1.6512 7.423155       2.079358  
1 1 1 -2  -24 23 o 2.5095  0.8851 -0.5924 0.1741  -0.5284 0.2215  -0.6957 0.2815  2.3819  1.1849 2.6370  1.3151 -0.2551825     1.770145  
1 1 1 -2  -24 24 o 5.3228  1.1785 0.0069  0.1652  -0.2648 0.1932  0.7476  0.3190  2.6159  1.2585 8.0298  1.9930 -5.413927      2.357070  
1 1 1 -2  -24 25 o 13.661  1.0425 1.9342  0.2848  1.9342  0.2848  ?       ?       13.661  1.0425 ?       ?      ?              ?         
1 1 1 -2  -24 26 o 5.6764  1.7838 0.3655  0.2254  0.3655  0.2254  ?       ?       5.6764  1.7838 ?       ?      ?              ?         
1 1 1 -2  -24 27 o 6.6096  1.0788 0.5329  0.1928  0.9594  0.2420  -0.2072 0.3188  9.4908  1.2751 3.7284  1.7404 5.762311       2.157553  
1 1 1 -2  -24 28 o 4.4458  1.7488 0.1651  0.2275  0.1651  0.2275  ?       ?       4.4458  1.7488 ?       ?      ?              ?         
1 1 1 -2  -24 29 o 6.6962  2.2449 0.0000  0.0000  ?       ?       0.5833  0.3546  ?       ?      6.6962  2.2449 ?              ?         
1 1 1 -2  -23 1  o 25.928  1.1304 6.7279  0.5800  6.1235  0.7564  7.5902  0.9036  24.553  1.5404 27.303  1.6547 -2.750248      2.260774  
1 1 1 -2  -23 2  f 10.755  0.7010 0.8535  0.1247  1.8298  0.2997  0.6491  0.1372  13.472  1.1124 8.0372  0.8532 5.435088       1.401913  
1 1 1 -2  -23 3  o 18.951  0.8600 3.6217  0.3257  3.4474  0.4527  3.8088  0.4691  18.478  1.2249 19.425  1.2074 -0.9471645     1.719952  
1 1 1 -2  -23 4  o 2.5055  0.8319 -0.2017 0.1000  -0.0405 0.1700  -0.2870 0.1236  3.1804  1.3953 1.8306  0.9062 1.349728       1.663756  
1 1 1 -2  -23 5  o 28.291  1.1174 7.8835  0.5958  8.8424  1.0585  7.4388  0.7208  29.451  1.7970 27.131  1.3284 2.320679       2.234704  
1 1 1 -2  -23 6  o 17.384  0.6728 2.9974  0.2288  2.8537  0.2914  3.2282  0.3694  16.856  0.8645 17.912  1.0311 -1.055437      1.345541  
1 1 1 -2  -23 7  o 41.934  1.7916 17.914  1.5026  17.914  1.5026  ?       ?       41.934  1.7916 ?       ?      ?              ?         
1 1 1 -2  -23 8  o 30.849  1.3236 9.6152  0.8166  9.6152  0.8166  ?       ?       30.849  1.3236 ?       ?      ?              ?         
1 1 1 -2  -23 9  o 33.065  1.4135 11.067  0.9347  11.067  0.9347  ?       ?       33.065  1.4135 ?       ?      ?              ?         
1 1 1 -2  -23 10 o 17.162  0.8381 2.9584  0.2876  2.9584  0.2876  ?       ?       17.162  0.8381 ?       ?      ?              ?         
1 1 1 -2  -23 11 o 12.622  0.5646 1.5984  0.1424  1.5715  0.1960  1.6285  0.2071  12.511  0.7834 12.734  0.8132 -0.2231369     1.129192  
1 1 1 -2  -23 12 o 26.239  1.6127 7.0029  0.8463  7.0029  0.8463  ?       ?       26.239  1.6127 ?       ?      ?              ?         
1 1 1 -2  -23 13 o 9.5661  0.8105 0.9570  0.1426  0.6000  0.1982  1.3401  0.2053  7.5868  1.3552 11.545  0.8892 -3.958580      1.620919  
1 1 1 -2  -23 14 o 18.787  0.8530 3.5614  0.3202  3.4192  0.4415  3.7193  0.4651  18.393  1.2001 19.181  1.2124 -0.7881699     1.705949  
1 1 1 -2  -23 15 o 18.205  0.8450 3.2969  0.3039  3.6999  0.4773  3.0222  0.3940  19.116  1.2484 17.295  1.1392 1.821316       1.690040  
1 1 1 -2  -23 16 o 7.3923  0.9542 0.5671  0.1367  0.5393  0.2048  0.5894  0.1835  7.1516  1.4820 7.6329  1.2023 -0.4812946     1.908381  
1 1 1 -2  -23 17 o 10.866  0.8106 1.1895  0.1755  1.0569  0.2398  1.3425  0.2576  10.214  1.1738 11.518  1.1183 -1.304486      1.621213  
1 1 1 -2  -23 18 o 16.688  0.7585 2.5634  0.2229  2.3158  0.2548  3.3707  0.4601  15.164  0.8403 18.213  1.2631 -3.049294      1.517097  
1 1 1 -2  -23 19 o 13.646  0.8301 1.8778  0.2265  1.8778  0.2265  ?       ?       13.646  0.8301 ?       ?      ?              ?         
1 1 1 -2  -23 20 o 14.509  0.9018 2.1300  0.2617  2.1300  0.2617  ?       ?       14.509  0.9018 ?       ?      ?              ?         
1 1 1 -2  -23 21 o 26.683  1.2026 7.2866  0.6418  7.2866  0.6418  ?       ?       26.683  1.2026 ?       ?      ?              ?         
1 1 1 -2  -23 22 o 12.577  0.9379 1.6060  0.2359  1.6060  0.2359  ?       ?       12.577  0.9379 ?       ?      ?              ?         
1 1 1 -2  -23 23 o 20.799  0.7782 4.3183  0.3187  5.3787  0.5059  3.6207  0.4103  22.847  1.1071 18.751  1.0941 4.095505       1.556477  
1 1 1 -2  -23 24 o 13.985  1.1692 0.0000  0.0000  ?       ?       2.0346  0.3270  ?       ?      13.985  1.1692 ?              ?         
1 1 1 -2  -23 25 o 14.180  1.2200 0.0000  0.0000  ?       ?       2.0949  0.3460  ?       ?      14.180  1.2200 ?              ?         
1 1 1 -2  -23 26 o 3.4568  1.7035 0.0000  0.0000  ?       ?       -0.7903 0.4244  ?       ?      3.4568  1.7035 ?              ?         
1 1 1 -2  -23 27 o 3.0354  1.4249 -0.1953 0.2216  -0.1953 0.2216  ?       ?       3.0354  1.4249 ?       ?      ?              ?         
1 1 1 -2  -23 28 o 12.151  0.9448 1.5561  0.2236  1.4732  0.2826  1.6946  0.3654  11.805  1.1970 12.497  1.4621 -0.6912756     1.889566  
1 1 1 -2  -23 29 o 6.5502  2.1766 0.0000  0.0000  ?       ?       0.5202  0.3333  ?       ?      6.5502  2.1766 ?              ?         
1 1 1 -2  -23 30 o 5.0356  2.0938 0.0000  0.0000  ?       ?       0.2088  0.3480  ?       ?      5.0356  2.0938 ?              ?         
1 1 1 -2  -22 1  o 21.433  1.0129 4.6165  0.4342  4.6165  0.4342  ?       ?       21.433  1.0129 ?       ?      ?              ?         
1 1 1 -2  -22 2  o 15.418  0.9030 2.3866  0.2784  2.3866  0.2784  ?       ?       15.418  0.9030 ?       ?      ?              ?         
1 1 1 -2  -22 6  o 65.859  2.0096 44.715  2.6404  46.918  3.9050  42.860  3.5838  67.303  2.9011 64.416  2.7818 2.886627       4.019244  
1 1 1 -2  -22 7  o 28.426  0.8962 8.1177  0.5089  8.6605  0.7387  7.6272  0.7022  29.330  1.2592 27.522  1.2757 1.807682       1.792493  
1 1 1 -2  -22 8  o 53.505  1.6208 29.274  1.7342  29.670  2.4722  28.890  2.4335  53.859  2.2950 53.150  2.2892 0.7092972      3.241583  
1 1 1 -2  -22 9  o 48.413  1.4650 23.799  1.4149  25.115  2.0942  22.693  1.9192  49.623  2.1101 47.202  2.0329 2.420231       2.930070  
1 1 1 -2  -22 10 o 33.944  1.0420 11.637  0.7073  11.929  1.0050  11.352  0.9955  34.367  1.4622 33.520  1.4850 0.8466110      2.084028  
1 1 1 -2  -22 11 f 57.906  1.7580 34.488  2.0345  35.407  2.9458  33.650  2.8132  58.625  2.5124 57.187  2.4596 1.438206       3.515920  
1 1 1 -2  -22 12 o 22.265  0.7307 4.9834  0.3247  4.9899  0.4451  4.9760  0.4747  22.284  0.9988 22.246  1.0668 0.3861427E-01  1.461390  
1 1 1 -2  -22 13 o 16.779  0.6110 2.7490  0.2004  2.4871  0.2532  3.1878  0.3278  15.744  0.8042 17.815  0.9200 -2.070853      1.221968  
1 1 1 -2  -22 14 o 24.641  0.7834 6.0817  0.3849  6.6445  0.5708  5.6121  0.5214  25.680  1.1113 23.602  1.1045 2.078148       1.566849  
1 1 1 -2  -22 15 o 20.203  0.6880 4.0253  0.2720  3.7389  0.3454  4.4927  0.4413  19.286  0.8955 21.121  1.0446 -1.834915      1.375903  
1 1 1 -2  -22 16 o 13.039  0.5850 1.6942  0.1514  1.6009  0.2003  1.8187  0.2314  12.626  0.7932 13.452  0.8601 -0.8264465     1.170038  
1 1 1 -2  -22 17 o 19.380  0.8996 3.7796  0.3487  3.7796  0.3487  ?       ?       19.380  0.8996 ?       ?      ?              ?         
1 1 1 -2  -22 18 o 4.5866  0.7796 0.1772  0.1103  0.4595  0.1375  -0.3320 0.1847  6.7508  1.0187 2.4224  1.1804 4.328332       1.559229  
1 1 1 -2  -22 19 o 9.0668  0.7572 0.8493  0.1327  0.9151  0.1715  0.7508  0.2096  9.5294  0.8996 8.6043  1.2182 0.9251385      1.514411  
1 1 1 -2  -22 20 o 5.9217  0.8742 0.4288  0.1278  0.7453  0.1601  -0.1282 0.2124  8.5938  0.9315 3.2495  1.4795 5.344211       1.748329  
1 1 1 -2  -22 21 o 6.5488  1.4018 0.4441  0.1930  0.5080  0.3238  0.4089  0.2403  6.8991  2.1325 6.1986  1.8201 0.7005501      2.803627  
1 1 1 -2  -22 22 o 9.3244  1.3710 0.9250  0.2448  1.1287  0.3847  0.7864  0.3174  10.176  1.9600 8.4727  1.9175 1.703388       2.741974  
1 1 1 -2  -22 23 o 9.7908  1.4187 0.9072  0.2821  1.8919  0.4733  0.3643  0.3514  13.417  1.7637 6.1647  2.2226 7.252163       2.837365  
1 1 1 -2  -22 24 o 19.764  1.0219 3.9998  0.4039  3.9998  0.4039  ?       ?       19.764  1.0219 ?       ?      ?              ?         
1 1 1 -2  -22 25 o 5.9920  1.0222 0.4221  0.1626  0.7321  0.2008  -0.1685 0.2772  8.3868  1.1971 3.5971  1.6573 4.789684       2.044378  
1 1 1 -2  -22 26 o 3.5698  1.5101 0.0286  0.1861  0.0286  0.1861  ?       ?       3.5698  1.5101 ?       ?      ?              ?         
1 1 1 -2  -22 27 o 6.5575  2.0221 0.0000  0.0000  ?       ?       0.4999  0.2914  ?       ?      6.5575  2.0221 ?              ?         
1 1 1 -2  -22 28 o 5.4942  1.6871 0.3399  0.2032  0.3399  0.2032  ?       ?       5.4942  1.6871 ?       ?      ?              ?         
1 1 1 -2  -22 29 o 2.1073  1.0624 -0.6123 0.2057  -0.6123 0.2057  ?       ?       2.1073  1.0624 ?       ?      ?              ?         
1 1 1 -2  -22 30 o 3.6096  1.7777 0.0000  0.0000  ?       ?       -0.7796 0.4579  ?       ?      3.6096  1.7777 ?              ?         
1 1 1 -2  -22 31 o 5.2179  1.2976 0.3173  0.1843  0.4400  0.2181  0.0104  0.3448  6.0698  1.7186 4.3659  1.9447 1.703882       2.595272  
1 1 1 -2  -21 1  o 29.851  1.2922 8.9645  0.7715  8.9645  0.7715  ?       ?       29.851  1.2922 ?       ?      ?              ?         
1 1 1 -2  -21 2  o 47.980  1.4522 23.312  1.3924  24.191  2.0191  22.516  1.9228  48.836  2.0673 47.124  2.0402 1.712025       2.904473  
1 1 1 -2  -21 3  o 20.715  0.9558 4.3035  0.3960  4.3035  0.3960  ?       ?       20.715  0.9558 ?       ?      ?              ?         
1 1 1 -2  -21 4  o 18.194  0.8663 3.3177  0.3152  3.3177  0.3152  ?       ?       18.194  0.8663 ?       ?      ?              ?         
1 1 1 -2  -21 5  o 38.213  1.1664 14.720  0.8912  14.751  1.2488  14.688  1.2723  38.257  1.6322 38.169  1.6666 0.8796692E-01  2.332734  
1 1 1 -2  -21 6  o 32.635  1.0010 10.684  0.6516  10.343  0.8837  11.090  0.9646  32.071  1.3777 33.199  1.4527 -1.128384      2.002101  
1 1 1 -2  -21 7  o 34.347  1.0435 11.873  0.7168  12.046  1.0150  11.702  1.0124  34.597  1.4668 34.098  1.4846 0.4998016      2.086988  
1 1 1 -2  -21 8  o 37.675  1.1373 14.305  0.8569  14.353  1.2049  14.255  1.2188  37.742  1.5962 37.608  1.6204 0.1341209      2.274557  
1 1 1 -2  -21 9  o 10.388  0.5463 1.0815  0.1134  1.1378  0.1609  1.0258  0.1599  10.658  0.7546 10.118  0.7902 0.5390615      1.092621  
1 1 1 -2  -21 10 o 51.028  1.5306 26.425  1.5617  26.867  2.2380  26.006  2.1804  51.440  2.1753 50.616  2.1538 0.8235397      3.061236  
1 1 1 -2  -21 11 o 29.986  0.9270 8.9752  0.5536  9.8313  0.8312  8.2930  0.7421  31.259  1.3296 28.714  1.2922 2.544624       1.854098  
1 1 1 -2  -21 12 o 35.380  1.0767 12.612  0.7614  13.083  1.1005  12.178  1.0546  36.013  1.5279 34.747  1.5175 1.266003       2.153399  
1 1 1 -2  -21 13 o 33.384  1.0119 11.239  0.6756  11.347  0.9558  11.132  0.9550  33.545  1.4247 33.223  1.4373 0.3212357      2.023747  
1 1 1 -2  -21 14 o 22.624  0.7255 5.1469  0.3280  5.2540  0.4582  5.0342  0.4699  22.868  1.0017 22.380  1.0498 0.4885941      1.451042  
1 1 1 -2  -21 15 o 11.112  0.9428 0.0000  0.0000  ?       ?       1.2400  0.2095  ?       ?      11.112  0.9428 ?              ?         
1 1 1 -2  -21 16 o 6.1114  1.3627 0.0000  0.0000  ?       ?       0.3921  0.1623  ?       ?      6.1114  1.3627 ?              ?         
1 1 1 -2  -21 17 o 38.439  1.1699 15.030  0.8991  15.397  1.2909  14.684  1.2530  38.892  1.6596 37.985  1.6494 0.9071312      2.339832  
1 1 1 -2  -21 18 o 15.695  0.6181 2.4758  0.1925  2.4753  0.2567  2.4766  0.2911  15.698  0.8175 15.692  0.9274 0.6002426E-02  1.236263  
1 1 1 -2  -21 19 o 11.430  0.8121 1.3134  0.1857  1.3134  0.1857  ?       ?       11.430  0.8121 ?       ?      ?              ?         
1 1 1 -2  -21 20 o 16.982  0.8716 2.9024  0.2960  2.9024  0.2960  ?       ?       16.982  0.8716 ?       ?      ?              ?         
1 1 1 -2  -21 21 o 15.342  0.8769 2.3716  0.2691  2.3716  0.2691  ?       ?       15.342  0.8769 ?       ?      ?              ?         
1 1 1 -2  -21 22 o 16.035  0.6946 2.5241  0.2183  3.3688  0.3401  1.9321  0.2847  18.259  0.9313 13.812  1.0307 4.447136       1.389134  
1 1 1 -2  -21 24 o 8.9653  1.4152 0.0000  0.0000  ?       ?       0.8299  0.2537  ?       ?      8.9653  1.4152 ?              ?         
1 1 1 -2  -21 25 o 4.0316  1.5267 0.1300  0.1691  0.1300  0.1691  ?       ?       4.0316  1.5267 ?       ?      ?              ?         
1 1 1 -2  -21 26 f 9.4762  1.6976 1.0858  0.3227  0.9972  0.4736  1.1626  0.4409  9.0282  2.5250 9.9243  2.2697 -0.8961382     3.395173  
1 1 1 -2  -21 27 o 7.8955  2.5204 0.0000  0.0000  ?       ?       0.7492  0.4483  ?       ?      7.8955  2.5204 ?              ?         
1 1 1 -2  -21 31 o 5.9823  1.2604 0.2976  0.1715  0.0777  0.2053  0.8056  0.3121  3.8457  1.6042 8.1188  1.9446 -4.273129      2.520886  
1 1 1 -2  -21 32 o 5.6959  0.9817 0.3133  0.1873  0.7922  0.2268  -0.7154 0.3323  8.4994  1.3341 2.8925  1.4406 5.606955       1.963459  
1 1 1 -2  -20 1  o 68.835  3.0101 49.112  4.1153  53.506  6.2824  45.809  5.4466  71.403  4.3993 66.267  4.1096 5.135582       6.020187  
1 1 1 -2  -20 2  o 27.694  1.4059 7.6022  0.7682  9.6169  1.1682  6.0670  1.0198  30.882  1.8915 24.507  2.0806 6.374554       2.811840  
1 1 1 -2  -20 3  o 90.958  4.2091 66.150  5.9535  54.821  6.4373  133.120 15.652  72.495  4.4398 109.420 7.1521 -36.92467      8.418111  
1 1 1 -2  -20 4  o 30.047  1.4232 9.1417  0.8503  9.5281  1.1577  8.6891  1.2529  30.755  1.8822 29.339  2.1353 1.416090       2.846443  
1 1 1 -2  -20 5  o 29.779  1.3776 8.8665  0.8170  10.036  1.2142  7.8984  1.1045  31.563  1.9235 27.994  1.9727 3.568249       2.755237  
1 1 1 -2  -20 6  f 57.605  2.4792 32.856  2.7843  39.153  4.6027  29.222  3.4966  61.721  3.7287 53.489  3.2685 8.231682       4.958461  
1 1 1 -2  -20 7  o 34.050  1.5204 11.298  1.0145  13.820  1.6491  9.7621  1.2868  36.990  2.2291 31.110  2.0682 5.880138       3.040722  
1 1 1 -2  -20 8  o 87.327  3.8668 79.211  6.6315  72.014  8.4712  90.602  10.658  82.629  5.1261 92.025  5.7906 -9.395592      7.733575  
1 1 1 -2  -20 9  o 58.833  2.5337 34.567  2.9111  31.166  3.6717  40.323  4.7770  55.159  3.3282 62.506  3.8212 -7.346348      5.067442  
1 1 1 -2  -20 10 o 27.978  1.3016 7.5737  0.7131  9.6411  1.1594  6.3155  0.9044  30.922  1.8746 25.034  1.8063 5.887590       2.603290  
1 1 1 -2  -20 11 o 50.354  2.1613 25.778  2.1631  24.389  2.8746  27.592  3.2844  48.844  2.9426 51.863  3.1664 -3.019199      4.322621  
1 1 1 -2  -20 12 o 32.493  1.4266 10.682  0.9265  10.843  1.2949  10.512  1.3264  32.751  1.9768 32.234  2.0574 0.5178413      2.853217  
1 1 1 -2  -20 13 o 49.883  2.1446 25.566  2.1396  25.728  3.0319  25.406  3.0198  50.042  3.0294 49.724  3.0366 0.3179893      4.289254  
1 1 1 -2  -20 14 o 18.921  0.9713 3.5619  0.3561  3.4442  0.4474  3.7653  0.5880  18.513  1.2084 19.330  1.5209 -0.8163185     1.942577  
1 1 1 -2  -20 15 o 33.634  1.4344 11.469  0.9635  11.118  1.3215  11.868  1.4078  33.093  1.9967 34.175  2.0598 -1.082058      2.868704  
1 1 1 -2  -20 16 o 16.823  0.6141 2.7647  0.2038  3.4280  0.3189  2.3067  0.2651  18.485  0.8627 15.162  0.8741 3.322403       1.228126  
1 1 1 -2  -20 17 o 16.726  0.6149 2.7912  0.2042  2.6780  0.2707  2.9406  0.3111  16.338  0.8285 17.114  0.9089 -0.7764416     1.229775  
1 1 1 -2  -20 18 o 28.319  0.8744 8.0049  0.4919  8.8065  0.7514  7.4040  0.6506  29.540  1.2719 27.099  1.2004 2.440517       1.748900  
1 1 1 -2  -20 19 o 10.093  0.7019 1.0658  0.1359  1.3242  0.1851  0.7640  0.2000  11.483  0.8060 8.7029  1.1493 2.779786       1.403772  
1 1 1 -2  -20 20 o 25.711  0.8279 6.5667  0.4218  7.5250  0.6527  5.8794  0.5528  27.290  1.1959 24.133  1.1453 3.157436       1.655860  
1 1 1 -2  -20 21 o 3.0305  1.2815 0.0074  0.1340  0.0074  0.1340  ?       ?       3.0305  1.2815 ?       ?      ?              ?         
1 1 1 -2  -20 22 o 7.8322  0.9362 0.6186  0.1467  0.6186  0.1467  ?       ?       7.8322  0.9362 ?       ?      ?              ?         
1 1 1 -2  -20 23 f 11.975  0.8394 1.4459  0.2010  1.4459  0.2010  ?       ?       11.975  0.8394 ?       ?      ?              ?         
1 1 1 -2  -20 24 o 18.222  0.7044 3.3559  0.2561  3.6850  0.3750  3.0680  0.3506  19.060  0.9836 17.385  1.0085 1.674774       1.408760  
1 1 1 -2  -20 25 o 24.297  0.8357 5.9350  0.4019  6.7689  0.6254  5.3480  0.5247  25.711  1.2162 22.883  1.1464 2.827339       1.671323  
1 1 1 -2  -20 26 o 8.5930  1.0400 0.8541  0.1611  1.0369  0.2058  0.5652  0.2587  10.064  1.0225 7.1222  1.8113 2.941505       2.080010  
1 1 1 -2  -20 28 o 4.8174  1.1317 0.0080  0.1430  -0.1961 0.1665  0.5800  0.2788  2.5256  1.2037 7.1092  1.9168 -4.583542      2.263408  
1 1 1 -2  -20 29 o 8.2958  1.5325 0.1137  0.3236  2.1412  0.6487  -0.5576 0.3733  13.134  2.5611 3.4579  1.6838 9.675819       3.065015  
1 1 1 -2  -20 30 o 9.6811  1.8838 1.2909  0.4353  0.5113  0.6474  1.9339  0.5880  6.9111  2.8637 12.451  2.4484 -5.540042      3.767653  
1 1 1 -2  -20 31 o 6.6835  1.6374 0.2664  0.1747  0.1709  0.1832  1.2231  0.5801  4.2421  1.5935 9.1248  2.8608 -4.882699      3.274720  
1 1 1 -2  -20 32 o 8.7221  1.1127 0.8108  0.1941  0.8108  0.1941  ?       ?       8.7221  1.1127 ?       ?      ?              ?         
1 1 1 -2  -19 1  o 49.947  1.4981 25.109  1.4956  25.927  2.1634  24.361  2.0698  50.723  2.1326 49.172  2.1046 1.551025       2.996207  
1 1 1 -2  -19 2  o 81.559  2.4439 67.718  3.9848  69.047  5.7370  66.480  5.5390  82.320  3.4846 80.799  3.4276 1.520592       4.887855  
1 1 1 -2  -19 3  o 37.839  1.1550 14.345  0.8732  15.066  1.2690  13.695  1.2035  38.741  1.6377 36.937  1.6291 1.804081       2.310032  
1 1 1 -2  -19 4  o 66.159  1.9687 44.207  2.6042  44.964  3.7365  43.491  3.6316  66.705  2.8007 65.612  2.7675 1.093445       3.937391  
1 1 1 -2  -19 5  o 12.492  0.8099 1.5619  0.2023  1.5619  0.2023  ?       ?       12.492  0.8099 ?       ?      ?              ?         
1 1 1 -2  -19 6  o 52.579  1.5629 27.820  1.6435  27.897  2.3248  27.742  2.3238  52.652  2.2077 52.505  2.2129 0.1474686      3.125840  
1 1 1 -2  -19 7  o 84.598  2.5269 72.600  4.2674  75.507  6.2703  70.092  5.8243  86.145  3.6394 83.050  3.5065 3.095306       5.053769  
1 1 1 -2  -19 8  o 52.698  1.5658 27.959  1.6502  28.110  2.3402  27.810  2.3275  52.839  2.2144 52.557  2.2142 0.2820930      3.131516  
1 1 1 -2  -19 9  o 69.252  2.0620 48.533  2.8543  49.630  4.1221  47.523  3.9562  69.994  2.9446 68.510  2.8873 1.484390       4.123981  
1 1 1 -2  -19 10 o 10.846  0.7609 0.0000  0.0000  ?       ?       1.1774  0.1650  ?       ?      10.846  0.7609 ?              ?         
1 1 1 -2  -19 11 o 70.533  2.1173 50.513  2.9854  49.706  4.1464  51.380  4.3018  69.961  2.9634 71.106  3.0249 -1.145256      4.234587  
1 1 1 -2  -19 12 o 49.377  1.4765 24.569  1.4570  24.186  2.0157  24.988  2.1085  48.981  2.0577 49.774  2.1180 -0.7936554     2.952958  
1 1 1 -2  -19 13 o 44.412  1.3255 19.873  1.1772  19.723  1.6470  20.030  1.6832  44.243  1.8613 44.581  1.8878 -0.3383675     2.651075  
1 1 1 -2  -19 14 o 27.379  0.8382 7.5114  0.4581  7.3438  0.6261  7.7044  0.6721  27.053  1.1572 27.705  1.2129 -0.6515541     1.676326  
1 1 1 -2  -19 15 o 2.9368  0.8943 -0.0332 0.1009  0.0537  0.1262  -0.1876 0.1682  3.2497  1.2946 2.6238  1.2342 0.6258588      1.788634  
1 1 1 -2  -19 16 o 24.014  0.7551 5.7875  0.3626  5.9466  0.5153  5.6315  0.5103  24.341  1.0586 23.686  1.0772 0.6551018      1.510299  
1 1 1 -2  -19 17 f 25.451  0.7966 6.5108  0.4054  6.5695  0.5675  6.4497  0.5793  25.570  1.1097 25.333  1.1433 0.2378597      1.593280  
1 1 1 -2  -19 18 o 7.2690  2.0460 0.0000  0.0000  ?       ?       0.5537  0.3100  ?       ?      7.2690  2.0460 ?              ?         
1 1 1 -2  -19 19 o 20.076  0.9519 4.0780  0.3807  4.2163  0.5214  3.9202  0.5571  20.451  1.2748 19.701  1.4138 0.7494144      1.903727  
1 1 1 -2  -19 20 f 19.090  0.9174 3.4596  0.3291  3.0779  0.3936  4.3462  0.5998  17.473  1.1264 20.708  1.4483 -3.235405      1.834797  
1 1 1 -2  -19 21 o 13.407  0.9601 1.8088  0.2574  1.8088  0.2574  ?       ?       13.407  0.9601 ?       ?      ?              ?         
1 1 1 -2  -19 22 o 25.402  0.8204 6.5212  0.4167  6.4934  0.5829  6.5502  0.5959  25.349  1.1497 25.455  1.1705 -0.1058731     1.640700  
1 1 1 -2  -19 23 o 7.5351  0.8235 0.5147  0.1147  0.4287  0.1345  0.7437  0.2196  6.5140  1.0327 8.5563  1.2831 -2.042307      1.647023  
1 1 1 -2  -19 24 o 8.1707  0.8970 0.7466  0.1270  0.8390  0.1548  0.5564  0.2220  9.1215  0.8483 7.2199  1.5807 1.901626       1.793980  
1 1 1 -2  -19 25 o 17.417  0.7063 3.0626  0.2451  2.8949  0.3299  3.2694  0.3663  16.893  0.9763 17.941  1.0210 -1.047647      1.412651  
1 1 1 -2  -19 26 o 11.751  1.1107 0.0000  0.0000  ?       ?       1.4087  0.2610  ?       ?      11.751  1.1107 ?              ?         
1 1 1 -2  -19 28 o 14.794  0.7441 2.2838  0.2173  2.4854  0.2941  2.0413  0.3225  15.566  0.9447 14.022  1.1498 1.543598       1.488105  
1 1 1 -2  -19 29 o 2.9309  0.9934 -0.1891 0.1378  -0.1433 0.1552  -0.3597 0.2997  2.5589  1.1997 3.3028  1.5837 -0.7438650     1.986816  
1 1 1 -2  -19 30 o 6.6431  1.4418 0.4899  0.1862  0.4899  0.1862  ?       ?       6.6431  1.4418 ?       ?      ?              ?         
1 1 1 -2  -19 31 o 10.580  0.9876 1.2888  0.1876  1.5252  0.2419  0.9326  0.2970  12.114  0.9986 9.0470  1.7042 3.066841       1.975198  
1 1 1 -2  -19 32 o 4.7042  1.1385 0.2067  0.1638  0.4105  0.1935  -0.3081 0.3076  5.9891  1.5889 3.4193  1.6311 2.569764       2.277089  
1 1 1 -2  -19 33 o 8.2332  2.1376 0.4787  0.5041  2.5438  0.9399  -0.3552 0.5973  11.754  3.6329 4.7121  2.2538 7.042287       4.275203  
1 1 1 -2  -18 1  o 38.696  1.6275 15.049  1.2591  14.756  1.7523  15.361  1.8104  38.308  2.2872 39.083  2.3161 -0.7748108     3.255070  
1 1 1 -2  -18 2  o 86.701  3.6941 77.051  6.3943  74.515  8.7375  79.977  9.3829  85.211  5.1270 88.192  5.3196 -2.981461      7.388102  
1 1 1 -2  -18 3  o 79.065  3.3495 63.853  5.2964  64.228  7.5354  63.486  7.4458  79.289  4.7518 78.840  4.7221 0.4490738      6.699089  
1 1 1 -2  -18 4  o 46.437  1.9481 21.619  1.8031  20.605  2.4316  22.856  2.6874  45.241  2.6874 47.632  2.8210 -2.390873      3.896180  
1 1 1 -2  -18 5  o 64.993  2.7393 42.581  3.5447  40.444  4.7495  45.269  5.3256  63.188  3.7583 66.797  3.9864 -3.609344      5.478651  
1 1 1 -2  -18 6  o 29.148  1.2359 8.1406  0.6946  9.9477  1.1884  7.2030  0.8560  31.489  1.8870 26.807  1.5966 4.681484       2.471838  
1 1 1 -2  -18 7  o 38.993  1.6349 15.280  1.2750  15.192  1.7959  15.369  1.8104  38.880  2.3095 39.106  2.3148 -0.2260246     3.269887  
1 1 1 -2  -18 8  f 49.869  2.0900 25.078  2.0845  25.180  2.9617  24.978  2.9343  49.969  2.9636 49.770  2.9478 0.1983223      4.179998  
1 1 1 -2  -18 9  o 30.750  1.2973 9.4866  0.7978  9.3910  1.1214  9.5846  1.1351  30.593  1.8328 30.907  1.8364 -0.3135815     2.594537  
1 1 1 -2  -18 10 o 50.197  2.1075 25.416  2.1145  25.962  3.0561  24.914  2.9286  50.709  3.0134 49.685  2.9472 1.024532       4.215009  
1 1 1 -2  -18 11 o 94.063  4.0504 91.493  7.5994  95.927  11.255  87.778  10.303  96.073  5.8573 92.054  5.5960 4.019058       8.100843  
1 1 1 -2  -18 12 f 41.247  1.7333 16.996  1.4200  18.387  2.1670  15.950  1.8798  42.701  2.5375 39.793  2.3620 2.907597       3.466648  
1 1 1 -2  -18 13 o 38.669  1.4118 14.965  1.0217  14.816  1.2397  15.281  1.8040  38.413  1.6136 38.925  2.3172 -0.5122261     2.823688  
1 1 1 -2  -18 14 o 28.704  0.8732 8.2624  0.5013  8.3448  0.7079  8.1797  0.7099  28.848  1.2270 28.560  1.2429 0.2878323      1.746458  
1 1 1 -2  -18 15 o 30.717  1.1325 9.5591  0.6658  9.7459  0.8334  9.2296  1.1069  31.160  1.3373 30.274  1.8281 0.8856144      2.265064  
1 1 1 -2  -18 16 o 18.390  0.6330 3.3934  0.2325  3.5894  0.3274  3.1942  0.3301  18.928  0.8650 17.853  0.9244 1.074718       1.266015  
1 1 1 -2  -18 17 o 28.841  0.8830 8.3424  0.5088  8.6647  0.7398  8.0529  0.7010  29.367  1.2595 28.314  1.2380 1.053532       1.766031  
1 1 1 -2  -18 18 o 20.826  0.6895 4.3532  0.2871  4.4133  0.4025  4.2910  0.4097  20.974  0.9595 20.679  0.9906 0.2949696      1.379077  
1 1 1 -2  -18 19 o 17.211  0.6317 2.9597  0.2169  3.2665  0.3177  2.6918  0.2968  18.043  0.8803 16.378  0.9061 1.665495       1.263330  
1 1 1 -2  -18 20 o 25.627  0.8119 6.5889  0.4152  6.9167  0.6120  6.3094  0.5652  26.213  1.1674 25.041  1.1286 1.172039       1.623776  
1 1 1 -2  -18 21 o 13.589  0.6121 1.8168  0.1631  1.6748  0.2077  2.0452  0.2633  12.915  0.8041 14.263  0.9231 -1.347816      1.224179  
1 1 1 -2  -18 22 o 20.814  0.7120 4.3616  0.2963  4.3477  0.4129  4.3763  0.4254  20.782  0.9934 20.846  1.0203 -0.6446648E-01 1.424078  
1 1 1 -2  -18 23 o 5.3323  1.1301 0.2871  0.1131  0.2926  0.1259  0.2639  0.2568  5.2753  1.2176 5.3892  1.9042 -0.1138806     2.260196  
1 1 1 -2  -18 24 o 16.674  0.8231 2.7113  0.2632  2.4712  0.3230  3.1860  0.4541  15.639  1.0325 17.709  1.2820 -2.069389      1.646105  
1 1 1 -2  -18 25 o 13.722  0.7272 1.8967  0.1989  2.1372  0.2925  1.6900  0.2712  14.530  1.0064 12.914  1.0500 1.616174       1.454432  
1 1 1 -2  -18 26 o 17.062  0.7287 2.9639  0.2483  3.0518  0.3447  2.8692  0.3579  17.335  0.9942 16.789  1.0658 0.5458622      1.457494  
1 1 1 -2  -18 27 o 10.472  0.9198 1.1127  0.1926  1.1127  0.1926  ?       ?       10.472  0.9198 ?       ?      ?              ?         
1 1 1 -2  -18 28 o 11.948  0.9429 1.4604  0.2253  1.4604  0.2253  ?       ?       11.948  0.9429 ?       ?      ?              ?         
1 1 1 -2  -18 29 o 7.9319  1.0294 0.6470  0.1633  0.6470  0.1633  ?       ?       7.9319  1.0294 ?       ?      ?              ?         
1 1 1 -2  -18 30 o 8.2019  1.0706 0.6986  0.1756  0.6986  0.1756  ?       ?       8.2019  1.0706 ?       ?      ?              ?         
1 1 1 -2  -18 31 o 8.0688  1.0638 0.6201  0.1586  0.4416  0.1883  1.0569  0.2946  6.2631  1.5170 9.8745  1.4917 -3.611349      2.127503  
1 1 1 -2  -18 32 o 5.2268  1.5554 0.3124  0.1745  0.3124  0.1745  ?       ?       5.2268  1.5554 ?       ?      ?              ?         
1 1 1 -2  -18 33 o 8.5814  1.7515 0.0000  0.0000  ?       ?       0.8765  0.2902  ?       ?      8.5814  1.7515 ?              ?         
1 1 1 -2  -17 1  o 130.939 3.9284 175.209 10.288  175.797 14.584  174.628 14.514  131.155 5.5599 130.723 5.5513 0.4324951      7.856851  
1 1 1 -2  -17 2  o 78.321  2.3221 61.766  3.6374  61.992  5.1509  61.540  5.1371  78.465  3.2823 78.177  3.2855 0.2872009      4.644185  
1 1 1 -2  -17 3  o 131.600 3.9840 174.767 10.393  164.215 13.661  189.266 16.013  127.041 5.3768 136.159 5.8804 -9.117348      7.967970  
1 1 1 -2  -17 4  o 145.711 4.4318 216.125 12.853  206.653 17.204  228.089 19.335  142.230 6.0478 149.192 6.4799 -6.962082      8.863688  
1 1 1 -2  -17 5  o 23.740  1.0430 5.6393  0.4952  5.6393  0.4952  ?       ?       23.740  1.0430 ?       ?      ?              ?         
1 1 1 -2  -17 6  o 73.862  2.1858 54.653  3.2193  52.326  4.3548  57.457  4.7803  72.144  3.0181 75.579  3.1625 -3.434532      4.371544  
1 1 1 -2  -17 8  o 105.608 3.1433 112.874 6.6377  114.550 9.5131  111.284 9.2660  106.364 4.4720 104.853 4.4186 1.511833       6.286681  
1 1 1 -2  -17 9  o 32.584  1.3798 10.631  0.8992  10.631  0.8992  ?       ?       32.584  1.3798 ?       ?      ?              ?         
1 1 1 -2  -17 10 o 48.043  1.4526 23.104  1.3941  24.321  2.0315  22.020  1.9166  49.236  2.0630 46.850  2.0455 2.386047       2.905160  
1 1 1 -2  -17 11 o 63.587  1.8816 40.676  2.3926  41.022  3.4133  40.341  3.3549  63.851  2.6729 63.322  2.6490 0.5285110      3.763206  
1 1 1 -2  -17 12 o 40.438  1.2024 16.395  0.9723  16.598  1.3865  16.199  1.3640  40.684  1.7039 40.193  1.6969 0.4907036      2.404744  
1 1 1 -2  -17 13 o 33.513  1.0031 11.249  0.6721  11.476  0.9653  11.036  0.9364  33.839  1.4263 33.186  1.4109 0.6537704      2.006224  
1 1 1 -2  -17 14 o 69.919  2.0758 49.280  2.8971  51.285  4.2601  47.555  3.9516  71.225  2.9906 68.613  2.8796 2.612160       4.151604  
1 1 1 -2  -17 15 o 11.595  1.1655 0.0000  0.0000  ?       ?       1.3473  0.2703  ?       ?      11.595  1.1655 ?              ?         
1 1 1 -2  -17 16 o 47.309  1.4135 22.448  1.3326  23.675  1.9879  21.446  1.7960  48.469  2.0507 46.149  1.9458 2.320160       2.826944  
1 1 1 -2  -17 17 o 52.309  2.2320 27.955  2.3329  28.705  3.3877  27.277  3.2175  52.961  3.1983 51.657  3.1142 1.303452       4.464028  
1 1 1 -2  -17 18 o 29.809  1.3010 8.9374  0.7737  9.4152  1.1448  8.5358  1.0496  30.534  1.8747 29.084  1.8045 1.450497       2.602040  
1 1 1 -2  -17 19 o 16.055  0.9399 2.5749  0.2999  2.7471  0.4554  2.4429  0.3986  16.522  1.3783 15.587  1.2784 0.9346027      1.879898  
1 1 1 -2  -17 20 o 11.597  0.7608 1.3481  0.1765  1.3481  0.1765  ?       ?       11.597  0.7608 ?       ?      ?              ?         
1 1 1 -2  -17 21 o 22.596  0.7559 5.1284  0.3414  4.9703  0.4728  5.3005  0.4934  22.234  1.0633 22.959  1.0745 -0.7254868     1.511703  
1 1 1 -2  -17 22 o 12.342  0.6402 1.5353  0.1575  1.5883  0.2160  1.4752  0.2300  12.573  0.8589 12.111  0.9497 0.4622288      1.280497  
1 1 1 -2  -17 24 o 6.3651  0.9496 0.4167  0.1069  0.4145  0.1247  0.4226  0.2075  6.4142  0.9723 6.3160  1.6314 0.9819508E-01  1.899143  
1 1 1 -2  -17 25 o 18.725  0.7120 3.5324  0.2663  3.7141  0.3890  3.3721  0.3653  19.175  1.0144 18.274  0.9995 0.9014359      1.424075  
1 1 1 -2  -17 26 o 18.464  0.7275 3.4015  0.2665  3.9660  0.4081  2.9819  0.3519  19.778  1.0318 17.150  1.0258 2.627197       1.454916  
1 1 1 -2  -17 27 o 4.1672  1.7497 0.0000  0.0000  ?       ?       0.0444  0.2468  ?       ?      4.1672  1.7497 ?              ?         
1 1 1 -2  -17 28 o 19.753  0.8572 3.8886  0.3261  4.5115  0.5555  3.5611  0.4028  20.860  1.3314 18.647  1.0800 2.213556       1.714379  
1 1 1 -2  -17 29 o 8.7347  1.5267 0.8426  0.1625  0.8382  0.1689  0.8971  0.5954  9.0417  0.9338 8.4277  2.9070 0.6139879      3.053325  
1 1 1 -2  -17 32 o 5.7074  1.9333 0.0000  0.0000  ?       ?       0.3682  0.2630  ?       ?      5.7074  1.9333 ?              ?         
1 1 1 -2  -17 33 o 3.0637  1.3655 -0.0423 0.1703  -0.0423 0.1703  ?       ?       3.0637  1.3655 ?       ?      ?              ?         
1 1 1 -2  -17 34 o 3.6556  1.1492 -0.0008 0.1536  0.0071  0.1802  -0.0218 0.2940  3.3225  1.4471 3.9887  1.7856 -0.6662180     2.298391  
1 1 1 -2  -16 1  o 82.589  2.4465 68.491  4.0311  65.916  5.4747  71.542  5.9576  80.911  3.3832 84.267  3.5350 -3.356026      4.893024  
1 1 1 -2  -16 2  o 41.448  1.2431 17.206  1.0304  17.533  1.4707  16.891  1.4440  41.835  1.7577 41.061  1.7583 0.7734756      2.486228  
1 1 1 -2  -16 3  o 33.557  1.0276 11.273  0.6896  11.558  0.9807  10.994  0.9698  33.977  1.4432 33.137  1.4633 0.8399315      2.055213  
1 1 1 -2  -16 4  o 41.994  1.2592 17.475  1.0499  19.240  1.6073  16.161  1.3865  43.822  1.8339 40.166  1.7260 3.655956       2.518369  
1 1 1 -2  -16 5  o 16.561  0.8074 2.7436  0.2674  2.7436  0.2674  ?       ?       16.561  0.8074 ?       ?      ?              ?         
1 1 1 -2  -16 6  o 28.942  0.8894 8.3262  0.5126  8.9973  0.7698  7.7918  0.6870  29.981  1.2838 27.902  1.2311 2.079632       1.778715  
1 1 1 -2  -16 7  o 147.948 4.4368 223.818 13.127  222.305 18.435  225.375 18.698  147.452 6.2511 148.443 6.2979 -0.9901581     8.873557  
1 1 1 -2  -16 8  f 13.175  0.5344 1.6387  0.1364  1.3571  0.1691  2.1623  0.2306  11.648  0.7261 14.702  0.7844 -3.054391      1.068874  
1 1 1 -2  -16 9  o 121.120 3.6092 148.989 8.7428  149.552 12.413  148.435 12.316  121.343 5.1148 120.896 5.0937 0.4465256      7.218475  
1 1 1 -2  -16 10 o 86.870  2.5692 76.009  4.4618  77.381  6.4252  74.731  6.2005  87.621  3.6665 86.120  3.5999 1.500999       5.138376  
1 1 1 -2  -16 11 o 13.332  0.7179 1.7779  0.1914  1.7779  0.1914  ?       ?       13.332  0.7179 ?       ?      ?              ?         
1 1 1 -2  -16 12 f 56.657  2.0497 32.357  2.1973  32.037  3.7677  32.521  2.7049  56.393  3.3405 56.921  2.3760 -0.5276566     4.099341  
1 1 1 -2  -16 13 o 59.935  1.7796 35.853  2.1222  38.535  3.2047  33.759  2.8323  61.908  2.5882 57.962  2.4432 3.946587       3.559234  
1 1 1 -2  -16 14 o 73.732  2.1887 54.536  3.2129  58.141  4.8294  51.674  4.3033  75.886  3.1820 71.578  3.0060 4.308182       4.377409  
1 1 1 -2  -16 15 o 75.041  2.7749 56.077  3.8106  54.399  4.5208  60.194  7.0820  73.378  3.0805 76.703  4.6165 -3.324265      5.549888  
1 1 1 -2  -16 16 o 55.094  1.6339 30.571  1.8003  30.657  2.5512  30.485  2.5410  55.171  2.3120 55.017  2.3093 0.1548386      3.267791  
1 1 1 -2  -16 17 o 16.028  0.5938 2.5642  0.1884  2.5181  0.2484  2.6267  0.2892  15.860  0.7830 16.196  0.8930 -0.3356504     1.187655  
1 1 1 -2  -16 18 o 56.764  1.6969 32.525  1.9223  34.013  2.8337  31.257  2.6163  57.950  2.4449 55.579  2.3537 2.371746       3.393753  
1 1 1 -2  -16 19 o 26.110  0.8163 6.8407  0.4262  6.9525  0.6074  6.7323  0.5982  26.320  1.1539 25.899  1.1549 0.4203014      1.632546  
1 1 1 -2  -16 20 o 10.403  0.9936 0.0000  0.0000  ?       ?       1.0857  0.2067  ?       ?      10.403  0.9936 ?              ?         
1 1 1 -2  -16 21 o 23.604  0.9927 5.8024  0.4526  4.6455  0.6895  6.6787  0.6001  21.437  1.6081 25.770  1.1643 -4.332756      1.985350  
1 1 1 -2  -16 22 o 16.566  1.1010 2.7731  0.3632  2.8157  0.5414  2.7382  0.4896  16.673  1.6237 16.459  1.4874 0.2141323      2.201984  
1 1 1 -2  -16 23 o 21.837  1.2378 4.8890  0.5373  4.3486  0.7685  5.4055  0.7514  20.622  1.8634 23.052  1.6297 -2.429680      2.475541  
1 1 1 -2  -16 24 o 8.2987  0.8148 0.6921  0.1352  0.6921  0.1352  ?       ?       8.2987  0.8148 ?       ?      ?              ?         
1 1 1 -2  -16 25 o 27.873  0.9004 7.8429  0.5001  8.2618  0.7467  7.5022  0.6734  28.534  1.3084 27.212  1.2374 1.322531       1.800860  
1 1 1 -2  -16 26 o 11.374  0.8484 1.3036  0.1930  1.3036  0.1930  ?       ?       11.374  0.8484 ?       ?      ?              ?         
1 1 1 -2  -16 28 o 7.1708  1.5649 0.0000  0.0000  ?       ?       0.5542  0.2182  ?       ?      7.1708  1.5649 ?              ?         
1 1 1 -2  -16 30 f 3.6533  1.6592 0.0000  0.0000  ?       ?       -0.1156 0.2635  ?       ?      3.6533  1.6592 ?              ?         
1 1 1 -2  -16 31 o 9.2300  0.9952 0.8802  0.1837  0.8802  0.1837  ?       ?       9.2300  0.9952 ?       ?      ?              ?         
1 1 1 -2  -16 32 o 12.667  0.7714 1.6410  0.1912  1.5143  0.2426  1.8486  0.3105  12.077  1.0044 13.257  1.1712 -1.179162      1.542859  
1 1 1 -2  -16 33 o 8.9925  0.9981 0.9450  0.1552  1.0284  0.1879  0.7657  0.2754  9.9299  0.9460 8.0551  1.7579 1.874819       1.996246  
1 1 1 -2  -16 34 o 6.5836  1.2988 0.4842  0.1649  0.4842  0.1649  ?       ?       6.5836  1.2988 ?       ?      ?              ?         
1 1 1 -2  -15 1  o 101.658 3.0151 104.296 6.1301  103.858 8.6354  104.741 8.7035  101.444 4.2562 101.871 4.2718 -0.4265366     6.030257  
1 1 1 -2  -15 2  o 62.756  1.8666 39.490  2.3420  40.548  3.3686  38.501  3.2582  63.568  2.6497 61.944  2.6300 1.623661       3.733298  
1 1 1 -2  -15 3  f 64.802  1.9193 42.042  2.4823  40.713  3.3832  43.592  3.6535  63.700  2.6556 65.904  2.7719 -2.203979      3.838644  
1 1 1 -2  -15 4  o 117.799 3.4976 140.351 8.2398  141.336 11.731  139.391 11.576  118.203 4.9623 117.396 4.9304 0.8075409      6.995215  
1 1 1 -2  -15 5  o 108.041 3.1993 117.839 6.9126  118.677 9.8465  117.024 9.7068  108.416 4.5411 107.666 4.5078 0.7502289      6.398557  
1 1 1 -2  -15 6  o 104.958 3.1079 111.128 6.5220  112.894 9.3635  109.464 9.0897  105.761 4.4267 104.156 4.3635 1.605400       6.215807  
1 1 1 -2  -15 7  o 50.278  1.4879 25.329  1.4959  25.138  2.0927  25.529  2.1390  50.085  2.0892 50.471  2.1191 -0.3860359     2.975754  
1 1 1 -2  -15 8  o 59.028  1.7540 34.938  2.0703  35.574  2.9657  34.333  2.8914  59.551  2.4900 58.505  2.4710 1.046291       3.508025  
1 1 1 -2  -15 9  o 88.456  2.6184 78.800  4.6322  79.282  6.5834  78.329  6.5188  88.722  3.7101 88.189  3.6959 0.5323563      5.236884  
1 1 1 -2  -15 10 o 70.094  2.0719 49.183  2.8963  51.636  4.2946  47.137  3.9227  71.683  2.9955 68.504  2.8631 3.179131       4.143744  
1 1 1 -2  -15 11 o 84.399  2.4964 71.697  4.2118  73.154  6.0729  70.346  5.8463  85.219  3.5631 83.579  3.4975 1.640724       4.992786  
1 1 1 -2  -15 12 f 65.861  2.7523 0.0000  0.0000  ?       ?       43.574  3.6254  ?       ?      65.861  2.7523 ?              ?         
1 1 1 -2  -15 13 o 39.216  1.1657 15.341  0.9114  16.170  1.3547  14.656  1.2319  40.178  1.6859 38.254  1.6102 1.924503       2.331330  
1 1 1 -2  -15 14 o 63.216  1.8710 40.067  2.3618  41.629  3.4602  38.704  3.2317  64.363  2.6880 62.070  2.6032 2.292797       3.741971  
1 1 1 -2  -15 15 o 95.550  4.0196 92.576  7.6814  92.576  7.6814  ?       ?       95.550  4.0196 ?       ?      ?              ?         
1 1 1 -2  -15 16 o 34.927  1.0470 12.219  0.7311  12.477  1.0523  11.979  1.0164  35.282  1.4912 34.573  1.4700 0.7096939      2.093949  
1 1 1 -2  -15 17 o 29.899  0.9118 8.9580  0.5453  8.9873  0.7717  8.9289  0.7705  29.948  1.2885 29.850  1.2906 0.9753418E-01  1.823644  
1 1 1 -2  -15 18 o 45.783  1.3656 21.086  1.2501  21.428  1.7926  20.762  1.7442  46.142  1.9425 45.423  1.9199 0.7195969      2.731158  
1 1 1 -2  -15 19 o 20.215  0.6829 4.0948  0.2760  4.2211  0.3911  3.9696  0.3895  20.525  0.9527 19.904  0.9785 0.6218929      1.365716  
1 1 1 -2  -15 20 o 11.376  0.7333 1.2960  0.1668  1.2960  0.1668  ?       ?       11.376  0.7333 ?       ?      ?              ?         
1 1 1 -2  -15 21 o 13.153  0.6153 1.7540  0.1600  1.9676  0.2205  1.5159  0.2327  14.012  0.7867 12.293  0.9464 1.718894       1.230671  
1 1 1 -2  -15 22 o 7.9933  1.0938 0.0000  0.0000  ?       ?       0.6423  0.1749  ?       ?      7.9933  1.0938 ?              ?         
1 1 1 -2  -15 23 o 27.388  0.8839 7.5513  0.4837  7.8051  0.7029  7.3230  0.6666  27.822  1.2632 26.954  1.2366 0.8684006      1.767716  
1 1 1 -2  -15 24 f 20.182  1.0292 4.1017  0.4154  4.1017  0.4154  ?       ?       20.182  1.0292 ?       ?      ?              ?         
1 1 1 -2  -15 25 o 7.6355  1.5466 0.4863  0.3559  -0.8132 0.5927  1.2191  0.4451  4.6041  2.2124 10.667  2.1618 -6.062908      3.093246  
1 1 1 -2  -15 26 o 6.3945  1.7624 -0.2745 0.3767  0.8697  0.6373  -0.8891 0.4670  9.0472  3.0096 3.7418  1.8350 5.305449       3.524881  
1 1 1 -2  -15 27 o 8.3963  1.1865 0.0000  0.0000  ?       ?       0.7173  0.1992  ?       ?      8.3963  1.1865 ?              ?         
1 1 1 -2  -15 28 o 12.739  1.0185 0.0000  0.0000  ?       ?       1.6501  0.2595  ?       ?      12.739  1.0185 ?              ?         
1 1 1 -2  -15 29 o 9.7946  2.7405 0.0000  0.0000  ?       ?       1.1448  0.5577  ?       ?      9.7946  2.7405 ?              ?         
1 1 1 -2  -15 30 o 10.209  0.7892 1.1134  0.1499  1.1825  0.1850  0.9813  0.2558  10.758  0.8598 9.6608  1.3237 1.097325       1.578444  
1 1 1 -2  -15 31 o 8.3398  0.9222 0.5649  0.1307  0.4049  0.1467  1.1813  0.2879  6.1173  1.2424 10.562  1.3631 -4.445068      1.844320  
1 1 1 -2  -15 32 o 6.0983  1.9129 0.0000  0.0000  ?       ?       0.4283  0.2593  ?       ?      6.0983  1.9129 ?              ?         
1 1 1 -2  -15 33 o 3.6433  1.0614 0.0663  0.1274  0.1449  0.1474  -0.1664 0.2536  3.9257  1.4371 3.3608  1.5623 0.5649743      2.122739  
1 1 1 -2  -15 34 f 8.9922  0.9707 0.9361  0.1574  1.0504  0.1990  0.7445  0.2575  10.004  0.9944 7.9808  1.6673 2.022803       1.941308  
1 1 1 -2  -14 1  o 41.841  1.7715 17.437  1.4738  16.579  1.9621  18.548  2.2324  40.672  2.4121 43.011  2.5951 -2.339199      3.543018  
1 1 1 -2  -14 2  o 79.959  3.3483 64.286  5.3426  67.189  7.8799  61.816  7.2683  81.612  4.8276 78.307  4.6409 3.305504       6.696590  
1 1 1 -2  -14 3  o 167.863 7.2315 292.298 24.255  300.447 35.232  284.957 33.441  170.001 10.362 165.724 10.089 4.276169       14.46291  
1 1 1 -2  -14 4  o 87.286  3.1843 75.955  5.1655  74.623  6.2184  78.920  9.2780  86.180  3.6078 88.393  5.2482 -2.212845      6.368643  
1 1 1 -2  -14 5  o 63.473  2.3110 40.030  2.7270  39.336  3.2834  41.574  4.8964  62.639  2.6209 64.307  3.8070 -1.667831      4.621935  
1 1 1 -2  -14 6  o 68.611  2.4890 47.295  3.2243  47.303  3.9552  47.278  5.5668  68.672  2.8798 68.550  4.0604 0.1220627      4.977985  
1 1 1 -2  -14 7  o 78.712  3.2980 62.262  5.1788  65.253  7.6588  59.742  7.0295  80.435  4.7609 76.990  4.5652 3.444717       6.595998  
1 1 1 -2  -14 8  o 173.475 7.5178 313.941 26.053  305.610 35.837  323.279 37.943  171.150 10.470 175.800 10.792 -4.650208      15.03560  
1 1 1 -2  -14 9  f 47.128  1.9716 22.283  1.8583  22.388  2.6350  22.179  2.6212  47.239  2.7890 47.017  2.7876 0.2217369      3.943223  
1 1 1 -2  -14 10 o 88.402  3.7145 78.850  6.5479  82.857  9.7218  75.523  8.8585  90.424  5.3757 86.381  5.1276 4.043076       7.428984  
1 1 1 -2  -14 11 o 66.135  2.7683 44.013  3.6575  42.856  5.0319  45.309  5.3256  65.222  3.8575 67.047  3.9715 -1.825424      5.536565  
1 1 1 -2  -14 12 o 46.016  2.7263 0.0000  0.0000  ?       ?       21.259  2.5091  ?       ?      46.016  2.7263 ?              ?         
1 1 1 -2  -14 13 o 48.937  1.7847 23.633  1.6105  25.075  2.9496  23.021  1.9223  49.949  2.9526 47.924  2.0055 2.025051       3.569315  
1 1 1 -2  -14 14 o 24.898  0.7680 6.1868  0.3818  6.5026  0.5593  5.9112  0.5226  25.491  1.0971 24.305  1.0750 1.186581       1.536022  
1 1 1 -2  -14 15 o 36.044  1.3262 12.860  0.8851  12.606  1.0613  13.441  1.6039  35.481  1.4955 36.608  2.1906 -1.127575      2.652437  
1 1 1 -2  -14 16 o 44.637  1.3263 19.980  1.1840  20.137  1.6868  19.827  1.6624  44.810  1.8821 44.464  1.8693 0.3456535      2.652694  
1 1 1 -2  -14 17 o 37.884  1.1331 14.389  0.8585  14.395  1.2138  14.383  1.2144  37.892  1.6016 37.876  1.6031 0.1604843E-01  2.266104  
1 1 1 -2  -14 18 o 57.983  1.7225 33.867  1.9975  33.956  2.8346  33.779  2.8153  58.058  2.4412 57.909  2.4308 0.1493225      3.444983  
1 1 1 -2  -14 19 o 31.623  0.9666 9.8845  0.6046  11.012  0.9436  9.0994  0.7874  33.126  1.4243 30.121  1.3071 3.005476       1.933149  
1 1 1 -2  -14 20 o 35.179  1.0678 12.426  0.7507  12.734  1.0876  12.146  1.0375  35.593  1.5278 34.765  1.4922 0.8276558      2.135619  
1 1 1 -2  -14 21 o 18.472  0.7025 3.3713  0.2574  3.8395  0.3958  3.0280  0.3389  19.566  1.0115 17.377  0.9752 2.188568       1.405062  
1 1 1 -2  -14 22 o 7.1108  0.8402 0.6021  0.1042  0.8059  0.1335  0.2848  0.1666  8.9681  0.7443 5.2534  1.5066 3.714693       1.680407  
1 1 1 -2  -14 23 o 15.816  0.9142 0.0000  0.0000  ?       ?       2.5113  0.2892  ?       ?      15.816  0.9142 ?              ?         
1 1 1 -2  -14 24 o 7.0520  0.7981 0.4992  0.1126  0.4992  0.1126  ?       ?       7.0520  0.7981 ?       ?      ?              ?         
1 1 1 -2  -14 25 o 32.435  1.0251 10.499  0.6569  11.789  1.0308  9.6174  0.8524  34.064  1.5130 30.807  1.3835 3.256607       2.050173  
1 1 1 -2  -14 26 o 24.125  0.8605 5.8606  0.4112  6.1029  0.6320  5.6828  0.5414  24.538  1.2879 23.712  1.1416 0.8254795      1.721037  
1 1 1 -2  -14 27 o 10.971  3.1590 1.3699  0.7308  1.3699  0.7308  ?       ?       10.971  3.1590 ?       ?      ?              ?         
1 1 1 -2  -14 28 o 10.484  1.6116 1.1439  0.4648  -0.5689 0.6875  2.5857  0.6308  5.3515  2.5118 15.616  2.0198 -10.26461      3.223124  
1 1 1 -2  -14 29 o 6.8717  1.1098 0.7925  0.1535  0.9252  0.1587  -1.1424 0.6060  9.5637  0.8297 4.1796  2.0587 5.384120       2.219558  
1 1 1 -2  -14 30 o 2.2999  1.0582 -0.0807 0.1125  -0.0807 0.1125  ?       ?       2.2999  1.0582 ?       ?      ?              ?         
1 1 1 -2  -14 31 o 3.4810  1.5559 0.0000  0.0000  ?       ?       -0.0668 0.2224  ?       ?      3.4810  1.5559 ?              ?         
1 1 1 -2  -14 32 o 6.9241  1.7231 0.0000  0.0000  ?       ?       0.5465  0.2380  ?       ?      6.9241  1.7231 ?              ?         
1 1 1 -2  -14 33 o 5.4796  0.7931 0.3152  0.1392  0.7477  0.1695  -0.5820 0.2441  8.4854  0.9987 2.4739  1.2325 6.011523       1.586278  
1 1 1 -2  -14 34 o 9.7050  1.0429 0.9841  0.2024  0.9841  0.2024  ?       ?       9.7050  1.0429 ?       ?      ?              ?         
1 1 1 -2  -14 35 o 5.1731  1.0966 0.1103  0.1297  -0.0639 0.1475  0.7033  0.2721  2.7249  1.2386 7.6213  1.8099 -4.896383      2.193117  
1 1 1 -2  -13 1  o 82.662  2.4494 68.535  4.0481  70.029  5.8156  67.130  5.6384  83.534  3.4810 81.790  3.4469 1.744415       4.898787  
1 1 1 -2  -13 2  o 128.993 3.8184 167.688 9.8490  165.950 13.769  169.508 14.093  128.315 5.3655 129.670 5.4343 -1.355301      7.636749  
1 1 1 -2  -13 3  o 98.951  2.9179 98.314  5.7729  96.832  8.0426  99.888  8.2912  98.186  4.0956 99.716  4.1574 -1.530273      5.835894  
1 1 1 -2  -13 4  o 130.296 3.8522 171.042 10.037  169.098 14.025  173.082 14.369  129.544 5.4132 131.048 5.4823 -1.504150      7.704450  
1 1 1 -2  -13 5  o 96.316  2.8455 93.162  5.4813  93.140  7.7337  93.185  7.7698  96.305  4.0152 96.326  4.0331 -0.2143097E-01 5.691011  
1 1 1 -2  -13 6  o 163.359 4.8555 270.282 15.864  270.623 22.446  269.942 22.423  163.462 6.8659 163.256 6.8675 0.2062225      9.710978  
1 1 1 -2  -13 7  o 78.536  2.3203 61.844  3.6432  60.941  5.0695  62.808  5.2393  77.945  3.2520 79.126  3.3107 -1.180962      4.640697  
1 1 1 -2  -13 8  o 43.825  1.2933 19.206  1.1326  18.768  1.5626  19.691  1.6440  43.300  1.8044 44.350  1.8534 -1.049889      2.586678  
1 1 1 -2  -13 9  o 63.496  1.8723 40.408  2.3772  40.825  3.3982  40.008  3.3268  63.816  2.6625 63.176  2.6330 0.6401596      3.744515  
1 1 1 -2  -13 10 o 148.393 4.4161 223.389 13.106  222.384 18.443  224.414 18.627  148.061 6.2283 148.724 6.2622 -0.6625824     8.832109  
1 1 1 -2  -13 11 o 82.559  2.4361 68.470  4.0217  69.308  5.7567  67.672  5.6208  83.049  3.4658 82.068  3.4245 0.9811096      4.872267  
1 1 1 -2  -13 12 o 9.2327  0.7810 0.0000  0.0000  ?       ?       0.8527  0.1442  ?       ?      9.2327  0.7810 ?              ?         
1 1 1 -2  -13 13 o 65.440  1.9310 42.987  2.5272  42.993  3.5733  42.981  3.5747  65.445  2.7300 65.435  2.7315 0.9857178E-02  3.861909  
1 1 1 -2  -13 14 o 68.499  2.0229 47.042  2.7671  48.752  4.0503  45.545  3.7892  69.659  2.9072 67.339  2.8135 2.320229       4.045734  
1 1 1 -2  -13 15 o 55.399  2.0369 30.012  2.0636  28.862  2.4411  32.893  3.8629  53.640  2.2754 57.157  3.3792 -3.516338      4.073873  
1 1 1 -2  -13 16 o 49.590  2.0748 24.679  2.0551  23.986  2.8213  25.462  2.9996  48.854  2.8875 50.327  2.9802 -1.472996      4.149594  
1 1 1 -2  -13 17 o 73.411  3.0931 54.333  4.5148  51.247  6.0073  58.339  6.8440  71.071  4.2263 75.751  4.5174 -4.680634      6.186141  
1 1 1 -2  -13 18 o 94.081  3.4734 90.414  6.1287  91.489  10.730  89.893  7.4664  94.103  5.7013 94.059  3.9690 0.4389191E-01  6.946801  
1 1 1 -2  -13 19 o 58.454  1.7387 34.437  2.0325  34.685  2.8968  34.196  2.8525  58.660  2.4692 58.248  2.4486 0.4114113      3.477432  
1 1 1 -2  -13 20 o 30.579  0.9492 9.3817  0.5804  9.3704  0.8281  9.3925  0.8138  30.560  1.3548 30.598  1.3299 -0.3784370E-01 1.898426  
1 1 1 -2  -13 21 o 33.398  1.0237 11.154  0.6811  11.835  1.0197  10.605  0.9152  34.309  1.4860 32.487  1.4085 1.822227       2.047483  
1 1 1 -2  -13 22 o 24.936  0.8068 6.2404  0.4022  6.3390  0.5783  6.1481  0.5597  25.126  1.1509 24.746  1.1309 0.3794918      1.613533  
1 1 1 -2  -13 23 o 19.602  0.7215 3.8128  0.2791  4.1335  0.4381  3.5937  0.3621  20.282  1.0800 18.921  0.9568 1.360867       1.442902  
1 1 1 -2  -13 24 o 18.878  0.7001 3.4210  0.2556  4.2146  0.4339  2.9993  0.3163  20.473  1.0597 17.283  0.9151 3.189808       1.400142  
1 1 1 -2  -13 25 o 23.181  0.8028 5.4113  0.3708  5.5100  0.5508  5.3294  0.5015  23.367  1.1786 22.996  1.0904 0.3710499      1.605639  
1 1 1 -2  -13 26 o 13.355  0.8955 0.0000  0.0000  ?       ?       1.7950  0.2392  ?       ?      13.355  0.8955 ?              ?         
1 1 1 -2  -13 27 o 32.377  1.4563 0.0000  0.0000  ?       ?       10.699  0.9430  ?       ?      32.377  1.4563 ?              ?         
1 1 1 -2  -13 28 o 14.543  0.6991 2.1117  0.2010  2.6272  0.3027  1.7054  0.2687  16.117  0.9390 12.969  1.0360 3.147411       1.398250  
1 1 1 -2  -13 29 f 8.6528  1.2956 1.2482  0.1821  1.4127  0.1925  -0.1451 0.5605  11.822  0.8143 5.4833  2.4598 6.339120       2.591120  
1 1 1 -2  -13 30 o 5.3919  1.7891 -0.3995 0.4727  -0.6723 0.8084  -0.2578 0.5827  5.5514  2.6473 5.2323  2.4075 0.3191147      3.578254  
1 1 1 -2  -13 31 o 11.662  1.9637 1.2403  0.5198  3.4482  0.9415  0.2721  0.6235  16.828  2.7975 6.4955  2.7567 10.33257       3.927473  
1 1 1 -2  -13 32 o 7.2617  0.9083 0.4510  0.1136  0.3476  0.1280  0.8342  0.2463  5.6727  1.1680 8.8508  1.3914 -3.178109      1.816621  
1 1 1 -2  -13 33 o 6.2484  1.8517 0.0000  0.0000  ?       ?       0.4532  0.2476  ?       ?      6.2484  1.8517 ?              ?         
1 1 1 -2  -13 34 o 10.175  1.3982 0.0000  0.0000  ?       ?       1.1301  0.2845  ?       ?      10.175  1.3982 ?              ?         
1 1 1 -2  -13 35 o 4.6803  1.0385 0.0260  0.1248  -0.1701 0.1448  0.5927  0.2461  2.3288  1.1128 7.0318  1.7537 -4.703033      2.077004  
1 1 1 -2  -12 1  o 132.979 5.5916 178.568 14.827  170.958 20.057  187.739 22.017  129.909 7.7195 136.049 8.0916 -6.140488      11.18325  
1 1 1 -2  -12 2  o 107.199 4.4858 115.721 9.6076  119.081 13.974  112.708 13.231  108.661 6.4299 105.737 6.2567 2.924103       8.971590  
1 1 1 -2  -12 3  o 145.957 6.1451 216.167 17.933  219.365 25.745  213.153 24.994  146.989 8.7573 144.926 8.6231 2.063019       12.29019  
1 1 1 -2  -12 4  o 199.363 8.4988 407.320 33.788  390.323 45.729  427.758 50.142  194.931 11.729 203.795 12.302 -8.863815      16.99763  
1 1 1 -2  -12 5  o 34.867  1.4589 12.144  1.0157  12.562  1.4877  11.779  1.3901  35.427  2.0997 34.306  2.0260 1.120228       2.917772  
1 1 1 -2  -12 6  o 85.084  3.5503 72.776  6.0414  72.901  8.5600  72.651  8.5277  85.157  5.0260 85.011  5.0156 0.1452637      7.100539  
1 1 1 -2  -12 7  o 45.804  1.9098 20.801  1.7355  22.646  2.6656  19.444  2.2864  47.547  2.8032 44.062  2.5946 3.484932       3.819615  
1 1 1 -2  -12 8  o 93.904  3.4107 87.831  5.9538  86.437  7.1710  90.925  10.682  92.808  3.8633 95.000  5.6220 -2.192551      6.821457  
1 1 1 -2  -12 9  o 140.109 4.1453 198.014 11.616  196.977 16.343  199.072 16.512  139.742 5.8474 140.477 5.8773 -0.7350769     8.290662  
1 1 1 -2  -12 10 o 137.943 4.0868 192.108 11.273  190.351 15.790  193.935 16.100  137.306 5.7501 138.579 5.8091 -1.273117      8.173656  
1 1 1 -2  -12 11 o 14.291  0.5109 2.0222  0.1448  1.8959  0.1905  2.1948  0.2227  13.768  0.6920 14.813  0.7517 -1.045505      1.021714  
1 1 1 -2  -12 12 o 52.839  1.8954 28.345  1.9282  26.656  3.1400  29.367  2.4431  51.539  3.0462 54.139  2.2563 -2.599644      3.790823  
1 1 1 -2  -12 13 o 88.713  2.6205 78.812  4.6330  83.224  6.9120  75.213  6.2430  90.944  3.8001 86.482  3.6094 4.461624       5.241068  
1 1 1 -2  -12 14 o 94.717  2.8040 90.399  5.3109  89.476  7.4307  91.363  7.5934  94.227  3.9430 95.207  3.9879 -0.9798660     5.608035  
1 1 1 -2  -12 15 o 84.250  3.0592 71.870  4.8771  72.217  6.0054  71.199  8.3583  84.689  3.5456 83.810  4.9865 0.8788986      6.118476  
1 1 1 -2  -12 16 o 16.703  0.8188 2.7911  0.2735  2.7911  0.2735  ?       ?       16.703  0.8188 ?       ?      ?              ?         
1 1 1 -2  -12 17 o 64.163  1.8979 41.300  2.4332  42.453  3.5347  40.262  3.3544  65.009  2.7187 63.316  2.6489 1.692509       3.795776  
1 1 1 -2  -12 18 o 20.362  0.6946 4.1467  0.2827  4.2373  0.4072  4.0624  0.3929  20.576  0.9894 20.147  0.9751 0.4289360      1.389157  
1 1 1 -2  -12 19 o 67.750  2.4680 46.648  3.1712  46.975  3.9171  46.027  5.4022  68.237  2.8703 67.263  4.0158 0.9737167      4.936066  
1 1 1 -2  -12 20 o 9.8730  0.6768 1.0051  0.1293  1.1319  0.1702  0.8318  0.1990  10.634  0.8004 9.1121  1.0917 1.521956       1.353690  
1 1 1 -2  -12 21 o 33.122  1.2355 10.701  0.7508  11.884  1.4014  10.225  0.8891  34.330  2.0411 31.915  1.3929 2.415197       2.471078  
1 1 1 -2  -12 22 o 29.813  0.9396 8.9154  0.5593  9.1976  0.8197  8.6695  0.7650  30.251  1.3549 29.375  1.3022 0.8756180      1.879177  
1 1 1 -2  -12 23 o 6.9782  0.7860 0.5722  0.0952  0.7781  0.1238  0.2749  0.1488  8.8133  0.7024 5.1431  1.4064 3.670220       1.571998  
1 1 1 -2  -12 24 o 15.026  0.6049 2.1712  0.1767  1.8923  0.2203  2.6731  0.2956  13.735  0.8021 16.318  0.9057 -2.582585      1.209792  
1 1 1 -2  -12 25 o 20.896  0.7753 4.3112  0.3164  4.7967  0.5161  4.0188  0.4005  21.807  1.1833 19.985  1.0021 1.822002       1.550594  
1 1 1 -2  -12 26 o 25.704  0.8627 6.6677  0.4423  6.8262  0.6524  6.5328  0.6018  25.978  1.2556 25.430  1.1833 0.5482445      1.725327  
1 1 1 -2  -12 27 o 23.401  1.1344 0.0000  0.0000  ?       ?       5.5385  0.5309  ?       ?      23.401  1.1344 ?              ?         
1 1 1 -2  -12 28 o 3.0031  0.8586 -0.0020 0.0946  0.1177  0.1126  -0.2892 0.1744  3.6035  1.2624 2.4027  1.1643 1.200828       1.717284  
1 1 1 -2  -12 29 o 18.586  2.0776 0.0000  0.0000  ?       ?       3.6910  0.7723  ?       ?      18.586  2.0776 ?              ?         
1 1 1 -2  -12 30 o 4.5694  1.2354 0.2223  0.1156  0.2223  0.1156  ?       ?       4.5694  1.2354 ?       ?      ?              ?         
1 1 1 -2  -12 31 o 4.9087  1.0767 0.2450  0.1088  0.2221  0.1294  0.3005  0.2012  4.5463  1.3358 5.2711  1.6890 -0.7247777     2.153388  
1 1 1 -2  -12 32 o 9.1130  2.2595 0.7620  0.5236  2.2372  0.9577  0.1328  0.6254  12.169  3.6484 6.0569  2.6667 6.112217       4.519052  
1 1 1 -2  -12 33 o 15.733  2.1894 3.2886  0.6394  3.6305  1.1053  3.1166  0.7838  15.503  3.6259 15.964  2.4549 -0.4610434     4.378750  
1 1 1 -2  -12 35 o 6.4211  1.2100 0.4558  0.1497  0.4558  0.1497  ?       ?       6.4211  1.2100 ?       ?      ?              ?         
1 1 1 -2  -11 1  o 125.980 3.7094 159.341 9.3461  159.734 13.249  158.953 13.186  126.134 5.2521 125.826 5.2396 0.3074341      7.418760  
1 1 1 -2  -11 2  o 222.557 6.6105 500.366 29.387  517.344 42.888  485.340 40.347  226.071 9.4855 219.043 9.2098 7.028381       13.22099  
1 1 1 -2  -11 3  o 59.960  1.7853 35.964  2.1399  35.418  2.9720  36.551  3.0835  59.489  2.4980 60.432  2.5512 -0.9428101     3.570514  
1 1 1 -2  -11 4  f 125.151 3.7086 156.458 9.2444  149.597 12.419  164.983 13.843  122.102 5.0857 128.199 5.3991 -6.097557      7.417202  
1 1 1 -2  -11 5  o 135.756 4.0028 185.095 10.868  185.549 15.410  184.645 15.329  135.921 5.6689 135.592 5.6526 0.3298492      8.005544  
1 1 1 -2  -11 6  o 160.907 4.7523 260.540 15.292  263.374 21.841  257.815 21.416  161.761 6.7510 160.054 6.6904 1.707077       9.504562  
1 1 1 -2  -11 7  f 84.874  2.4948 72.168  4.2345  72.786  6.0358  71.570  5.9423  85.231  3.5409 84.517  3.5154 0.7137451      4.989585  
1 1 1 -2  -11 8  o 67.488  1.9860 45.610  2.6806  45.487  3.7835  45.735  3.7985  67.397  2.8069 67.580  2.8103 -0.1833878     3.971986  
1 1 1 -2  -11 9  o 90.828  2.6742 82.707  4.8562  81.558  6.7641  83.930  6.9764  90.180  3.7503 91.477  3.8132 -1.297920      5.348391  
1 1 1 -2  -11 10 o 110.635 3.2633 122.877 7.2146  125.960 10.464  120.083 9.9606  111.950 4.6735 109.320 4.5557 2.629311       6.526573  
1 1 1 -2  -11 11 o 132.371 5.5766 177.935 14.756  174.750 20.492  181.365 21.267  131.161 7.8119 133.581 7.9603 -2.419830      11.15313  
1 1 1 -2  -11 12 o 95.665  4.0095 92.161  7.6516  96.411  11.319  88.585  10.383  97.668  5.7947 93.662  5.5430 4.005661       8.018933  
1 1 1 -2  -11 13 o 78.771  3.3012 62.497  5.1975  63.881  7.5136  61.227  7.1973  79.600  4.7196 77.942  4.6171 1.657616       6.602466  
1 1 1 -2  -11 14 o 44.604  1.6076 20.252  1.4035  21.781  1.8497  18.177  2.1549  46.631  1.9833 42.576  2.5306 4.054974       3.215206  
1 1 1 -2  -11 15 o 115.569 3.4308 135.129 7.9295  135.909 11.276  134.366 11.153  115.896 4.8649 115.243 4.8388 0.6527252      6.861530  
1 1 1 -2  -11 16 o 98.680  2.9265 98.282  5.7746  99.430  8.2644  97.187  8.0719  99.237  4.1639 98.123  4.1132 1.114212       5.852915  
1 1 1 -2  -11 17 f 53.427  1.5875 28.602  1.6951  27.959  2.3433  29.307  2.4550  52.800  2.2190 54.054  2.2708 -1.254051      3.175023  
1 1 1 -2  -11 18 o 41.748  1.2496 17.402  1.0405  18.294  1.5423  16.656  1.4097  42.725  1.8049 40.770  1.7288 1.954479       2.499295  
1 1 1 -2  -11 19 f 50.834  1.5123 25.951  1.5375  25.781  2.1637  26.124  2.1851  50.666  2.1353 51.001  2.1422 -0.3351288     3.024627  
1 1 1 -2  -11 20 o 16.860  0.6411 2.8471  0.2160  2.7905  0.3096  2.9009  0.3016  16.696  0.9271 17.024  0.8857 -0.3276653     1.282209  
1 1 1 -2  -11 21 o 34.162  1.0597 11.669  0.7218  12.305  1.0723  11.143  0.9761  35.006  1.5315 33.318  1.4649 1.688107       2.119321  
1 1 1 -2  -11 22 o 8.0327  0.6749 0.6719  0.1043  0.8022  0.1397  0.5078  0.1568  8.9499  0.7802 7.1155  1.1015 1.834394       1.349844  
1 1 1 -2  -11 23 o 12.911  0.6726 1.4186  0.1597  2.4680  0.3073  1.0303  0.1869  15.686  0.9795 10.137  0.9221 5.549454       1.345247  
1 1 1 -2  -11 24 o 38.192  1.1831 14.755  0.9035  14.367  1.2634  15.161  1.2925  37.678  1.6766 38.707  1.6696 -1.029152      2.366187  
1 1 1 -2  -11 25 f 32.350  1.0255 10.581  0.6628  10.595  0.9601  10.568  0.9161  32.362  1.4834 32.338  1.4164 0.2463150E-01  2.051046  
1 1 1 -2  -11 26 o 25.342  1.1856 0.0000  0.0000  ?       ?       6.4825  0.6009  ?       ?      25.342  1.1856 ?              ?         
1 1 1 -2  -11 27 o 18.520  0.7186 3.4551  0.2660  3.2564  0.3707  3.6658  0.3818  17.970  1.0314 19.070  1.0010 -1.100859      1.437294  
1 1 1 -2  -11 28 o 13.269  0.6383 1.7685  0.1688  1.9931  0.2466  1.5706  0.2315  14.062  0.8768 12.477  0.9277 1.585078       1.276508  
1 1 1 -2  -11 30 o 6.5065  1.4072 0.0000  0.0000  ?       ?       0.4537  0.1779  ?       ?      6.5065  1.4072 ?              ?         
1 1 1 -2  -11 31 o 13.165  0.6942 1.7862  0.1809  2.1014  0.2579  1.4812  0.2537  14.340  0.8992 11.990  1.0579 2.349934       1.388392  
1 1 1 -2  -11 32 o 11.003  1.1066 0.0000  0.0000  ?       ?       1.2552  0.2435  ?       ?      11.003  1.1066 ?              ?         
1 1 1 -2  -11 33 o 3.8741  1.6031 0.0000  0.0000  ?       ?       0.0734  0.2025  ?       ?      3.8741  1.6031 ?              ?         
1 1 1 -2  -11 34 o 5.4735  2.5528 0.0000  0.0000  ?       ?       -0.1683 0.6841  ?       ?      5.4735  2.5528 ?              ?         
1 1 1 -2  -11 35 o 5.2874  2.4775 0.0000  0.0000  ?       ?       -0.1094 0.6588  ?       ?      5.2874  2.4775 ?              ?         
1 1 1 -2  -10 1  o 144.140 4.2769 208.387 12.323  213.728 17.784  203.454 17.092  145.911 6.0940 142.369 6.0026 3.541992       8.553815  
1 1 1 -2  -10 2  o 79.929  2.3605 63.953  3.7733  64.569  5.3623  63.349  5.3107  80.310  3.3385 79.548  3.3380 0.7623520      4.720983  
1 1 1 -2  -10 3  o 140.626 5.8545 198.415 16.466  198.415 16.466  ?       ?       140.626 5.8545 ?       ?      ?              ?         
1 1 1 -2  -10 4  o 81.455  2.4121 66.426  3.9293  66.717  5.5388  66.132  5.5752  81.635  3.3925 81.275  3.4299 0.3597183      4.824175  
1 1 1 -2  -10 5  o 176.031 5.1989 311.562 18.303  311.104 25.801  312.026 25.968  175.904 7.3339 176.159 7.3707 -0.2555847     10.39779  
1 1 1 -2  -10 6  o 211.280 6.2495 450.116 26.407  448.069 37.160  452.203 37.533  210.800 8.8141 211.761 8.8621 -0.9606934     12.49899  
1 1 1 -2  -10 7  o 108.716 3.2020 118.447 6.9611  119.842 9.9487  117.109 9.7435  109.342 4.5494 108.090 4.5071 1.251732       6.403970  
1 1 1 -2  -10 8  o 51.110  1.5036 26.120  1.5362  25.635  2.1317  26.645  2.2158  50.617  2.1057 51.603  2.1470 -0.9862137     3.007234  
1 1 1 -2  -10 9  o 157.165 4.6386 248.517 14.578  251.561 20.861  245.611 20.380  158.100 6.5975 156.230 6.5223 1.869659       9.277242  
1 1 1 -2  -10 10 o 115.100 3.3898 133.011 7.8025  131.970 10.947  134.087 11.124  114.644 4.7742 115.556 4.8134 -0.9122162     6.779509  
1 1 1 -2  -10 11 o 180.655 5.3666 330.453 19.390  330.135 27.397  330.773 27.446  180.569 7.5864 180.742 7.5927 -0.1726379     10.73320  
1 1 1 -2  -10 12 o 54.109  1.5943 29.291  1.7242  28.688  2.3871  29.949  2.4932  53.528  2.2297 54.691  2.2794 -1.162945      3.188623  
1 1 1 -2  -10 13 f 110.036 3.2563 121.691 7.1570  125.418 10.445  118.393 9.8263  111.610 4.6792 108.462 4.5298 3.147911       6.512625  
1 1 1 -2  -10 14 o 100.935 2.9828 102.549 6.0212  102.429 8.4932  102.670 8.5376  100.877 4.2097 100.993 4.2268 -0.1160736     5.965539  
1 1 1 -2  -10 15 o 68.074  2.4762 46.456  3.1661  46.979  5.5386  46.202  3.8587  68.296  4.0548 67.852  2.8434 0.4442596      4.952456  
1 1 1 -2  -10 16 o 25.816  1.2000 6.6009  0.6147  7.2514  0.9439  6.1219  0.8100  26.907  1.7541 24.725  1.6380 2.181711       2.399976  
1 1 1 -2  -10 17 o 96.949  4.1086 95.773  7.9622  93.990  11.045  97.702  11.489  96.029  5.7508 97.868  5.8694 -1.838997      8.217184  
1 1 1 -2  -10 18 o 44.169  1.3285 19.402  1.1668  20.875  1.7684  18.266  1.5527  45.640  1.9374 42.698  1.8182 2.941769       2.656918  
1 1 1 -2  -10 19 o 66.138  1.9612 44.011  2.5940  43.641  3.6404  44.393  3.6973  65.857  2.7639 66.420  2.7833 -0.5622635     3.922453  
1 1 1 -2  -10 20 o 5.6037  0.8146 0.2712  0.0860  0.1767  0.1024  0.4989  0.1588  4.1488  1.1783 7.0587  1.1252 -2.909898      1.629273  
1 1 1 -2  -10 21 o 44.199  1.3316 19.636  1.1770  19.342  1.6491  19.942  1.6803  43.862  1.8799 44.535  1.8865 -0.6734314     2.663245  
1 1 1 -2  -10 22 o 26.845  0.8828 7.2288  0.4738  6.9099  0.6651  7.5575  0.6750  26.243  1.2671 27.448  1.2297 -1.204876      1.765698  
1 1 1 -2  -10 23 o 29.450  0.9469 8.6883  0.5560  9.0785  0.8254  8.3642  0.7523  30.049  1.3734 28.851  1.3038 1.198732       1.893730  
1 1 1 -2  -10 24 o 26.019  1.1073 6.8335  0.5762  6.8657  0.8149  6.8012  0.8149  26.081  1.5622 25.957  1.5696 0.1240311      2.214537  
1 1 1 -2  -10 25 o 27.292  1.1657 7.4441  0.6300  8.2615  0.9778  6.8641  0.8237  28.541  1.7130 26.042  1.5815 2.498529       2.331439  
1 1 1 -2  -10 27 o 24.729  0.9065 6.0496  0.4389  6.9000  0.7130  5.5309  0.5569  26.073  1.3673 23.385  1.1906 2.687893       1.813051  
1 1 1 -2  -10 28 o 20.694  0.7520 4.2537  0.3068  4.7708  0.4857  3.9105  0.3957  21.710  1.1186 19.678  1.0054 2.031830       1.504051  
1 1 1 -2  -10 30 o 7.5065  1.1203 0.0000  0.0000  ?       ?       0.5750  0.1682  ?       ?      7.5065  1.1203 ?              ?         
1 1 1 -2  -10 31 o 20.720  0.8736 4.4141  0.3560  4.7229  0.5640  4.2096  0.4589  21.256  1.3267 20.184  1.1368 1.071497       1.747123  
1 1 1 -2  -10 32 o 9.2145  0.7163 0.8709  0.1288  0.8625  0.1648  0.8841  0.2065  9.1851  0.8971 9.2438  1.1169 -0.5866623E-01 1.432602  
1 1 1 -2  -10 33 o 10.053  0.8939 1.0384  0.1797  1.0384  0.1797  ?       ?       10.053  0.8939 ?       ?      ?              ?         
1 1 1 -2  -10 34 o 3.9155  1.5813 0.0000  0.0000  ?       ?       0.0998  0.1916  ?       ?      3.9155  1.5813 ?              ?         
1 1 1 -2  -10 35 o 4.4572  1.0716 0.2202  0.1166  0.2720  0.1388  0.0964  0.2147  4.9160  1.3646 3.9984  1.6525 0.9175677      2.143113  
1 1 1 -2  -9  1  o 303.490 9.0241 931.038 54.745  916.248 75.975  947.011 78.954  301.022 12.620 305.957 12.903 -4.935242      18.04811  
1 1 1 -2  -9  2  o 341.312 10.160 1180.71 69.344  1194.65 99.094  1167.33 97.073  343.265 14.434 339.359 14.302 3.905579       20.31993  
1 1 1 -2  -9  3  o 246.956 7.2947 614.122 36.029  613.597 50.945  614.647 50.961  246.850 10.319 247.062 10.313 -0.2122192     14.58941  
1 1 1 -2  -9  4  o 325.373 9.6653 1069.49 62.789  1110.00 92.100  1034.30 85.826  331.047 13.910 319.699 13.423 11.34781       19.33063  
1 1 1 -2  -9  5  o 190.417 5.6068 364.167 21.352  365.352 30.302  362.998 30.092  190.723 7.9439 190.111 7.9144 0.6122437      11.21354  
1 1 1 -2  -9  6  o 105.730 3.1101 111.786 6.5692  115.303 9.5693  108.652 9.0344  107.298 4.4592 104.162 4.3367 3.136307       6.220240  
1 1 1 -2  -9  7  o 145.791 4.2887 213.211 12.504  212.044 17.581  214.406 17.789  145.389 6.0462 146.193 6.0840 -0.8043976     8.577410  
1 1 1 -2  -9  8  o 231.907 6.8691 542.752 31.853  536.694 44.479  549.130 45.636  230.594 9.6443 233.219 9.7840 -2.624939      13.73824  
1 1 1 -2  -9  9  o 95.428  2.8108 91.172  5.3620  89.453  7.4431  93.026  7.7312  94.496  3.9383 96.361  4.0116 -1.865280      5.621646  
1 1 1 -2  -9  10 o 72.923  2.1492 53.240  3.1344  52.849  4.4095  53.639  4.4563  72.652  3.0347 73.193  3.0442 -0.5407639     4.298432  
1 1 1 -2  -9  11 o 37.327  1.1082 13.845  0.8230  13.082  1.0979  14.823  1.2432  36.162  1.5181 38.492  1.6149 -2.329800      2.216424  
1 1 1 -2  -9  12 o 52.325  1.5447 27.407  1.6165  27.361  2.2867  27.454  2.2855  52.280  2.1869 52.370  2.1820 -0.8956528E-01 3.089314  
1 1 1 -2  -9  13 o 46.553  1.3814 21.640  1.2838  22.523  1.8867  20.878  1.7518  47.435  1.9888 45.672  1.9179 1.763233       2.762859  
1 1 1 -2  -9  14 o 82.380  2.4309 67.973  3.9977  70.552  5.8716  65.744  5.4582  83.827  3.5022 80.932  3.3721 2.894844       4.861723  
1 1 1 -2  -9  15 o 30.782  0.9516 9.4769  0.5851  9.5788  0.8518  9.3860  0.8049  30.938  1.3766 30.626  1.3141 0.3119678      1.903173  
1 1 1 -2  -9  16 o 9.2084  0.7697 0.8482  0.1417  0.8482  0.1417  ?       ?       9.2084  0.7697 ?       ?      ?              ?         
1 1 1 -2  -9  17 o 60.943  1.8066 37.268  2.2018  37.534  3.1366  37.010  3.0915  61.156  2.5645 60.730  2.5453 0.4266205      3.613185  
1 1 1 -2  -9  18 f 29.648  1.3855 8.4846  0.8037  7.3119  1.0157  10.448  1.3143  27.012  1.8802 32.283  2.0355 -5.271223      2.770977  
1 1 1 -2  -9  19 o 25.790  1.3162 6.5487  0.6655  7.2465  1.0722  6.1114  0.8487  26.883  1.9942 24.697  1.7183 2.186707       2.632393  
1 1 1 -2  -9  20 o 9.0287  0.9786 0.0000  0.0000  ?       ?       0.8159  0.1767  ?       ?      9.0287  0.9786 ?              ?         
1 1 1 -2  -9  21 f 8.0485  0.7148 0.6558  0.1064  0.9573  0.1592  0.4127  0.1429  9.7802  0.8140 6.3169  1.1753 3.463279       1.429636  
1 1 1 -2  -9  22 o 37.164  1.1426 13.878  0.8492  13.742  1.1995  14.015  1.2026  36.980  1.6218 37.347  1.6100 -0.3666153     2.285229  
1 1 1 -2  -9  23 o 30.331  0.9760 9.2336  0.5903  9.4115  0.8729  9.0838  0.8012  30.595  1.4266 30.068  1.3323 0.5269451      1.951983  
1 1 1 -2  -9  24 o 14.338  0.9020 2.0618  0.2587  2.0618  0.2587  ?       ?       14.338  0.9020 ?       ?      ?              ?         
1 1 1 -2  -9  25 o 13.210  0.6488 1.7142  0.1680  1.5747  0.2140  1.9387  0.2715  12.527  0.8540 13.892  0.9771 -1.365217      1.297698  
1 1 1 -2  -9  26 o 13.580  0.6598 1.8560  0.1791  1.9250  0.2518  1.7854  0.2547  13.838  0.9098 13.323  0.9559 0.5147514      1.319652  
1 1 1 -2  -9  29 o 11.225  1.0461 0.0000  0.0000  ?       ?       1.2779  0.2349  ?       ?      11.225  1.0461 ?              ?         
1 1 1 -2  -9  30 o 4.1190  1.4804 0.0000  0.0000  ?       ?       0.1509  0.1558  ?       ?      4.1190  1.4804 ?              ?         
1 1 1 -2  -9  31 f 2.3765  1.1444 0.0000  0.0000  ?       ?       -0.2309 0.1607  ?       ?      2.3765  1.1444 ?              ?         
1 1 1 -2  -9  32 o 22.109  0.9322 4.8605  0.3975  6.1147  0.6807  4.2115  0.4897  24.092  1.4127 20.126  1.2166 3.965271       1.864399  
1 1 1 -2  -9  33 o 10.095  0.7341 1.0640  0.1446  1.3581  0.2082  0.7901  0.2010  11.495  0.9056 8.6942  1.1557 2.801053       1.468294  
1 1 1 -2  -9  34 o 5.3466  1.0544 0.3284  0.1167  0.3646  0.1460  0.2644  0.1939  5.7500  1.3002 4.9432  1.6603 0.8068180      2.108811  
1 1 1 -2  -9  35 o 2.5745  0.8721 -0.1783 0.1086  -0.1937 0.1268  -0.1359 0.2105  2.0617  0.9977 3.0873  1.4307 -1.025645      1.744213  
1 1 1 -2  -8  1  o 228.693 6.7427 525.696 30.839  528.914 43.836  522.543 43.394  229.383 9.5552 228.002 9.5160 1.380905       13.48541  
1 1 1 -2  -8  2  o 138.603 4.0917 192.475 11.342  192.009 15.969  192.949 16.113  138.434 5.7675 138.771 5.8055 -0.3367004     8.183386  
1 1 1 -2  -8  3  o 256.823 7.5871 663.865 38.966  670.772 55.640  657.218 54.587  258.125 10.778 255.520 10.682 2.605988       15.17420  
1 1 1 -2  -8  4  o 247.517 7.2998 616.385 36.136  618.810 51.293  613.995 50.916  247.998 10.342 247.036 10.305 0.9613953      14.59954  
1 1 1 -2  -8  5  o 288.123 8.5154 837.029 49.070  836.710 69.368  837.347 69.422  288.068 12.040 288.177 12.045 -0.1087646     17.03085  
1 1 1 -2  -8  6  o 129.872 3.8231 168.955 9.9304  169.494 14.075  168.421 14.012  130.078 5.4103 129.667 5.4032 0.4119568      7.646285  
1 1 1 -2  -8  7  o 333.390 9.8988 1125.14 65.997  1115.73 92.558  1134.88 94.129  331.989 13.940 334.791 14.058 -2.802032      19.79764  
1 1 1 -2  -8  8  o 130.644 3.8430 171.043 10.041  171.935 14.269  170.168 14.132  130.981 5.4471 130.307 5.4226 0.6737213      7.686090  
1 1 1 -2  -8  9  o 115.839 3.4128 134.469 7.9066  134.407 11.163  134.533 11.200  115.812 4.8196 115.865 4.8332 -0.5352020E-01 6.825571  
1 1 1 -2  -8  10 o 89.909  2.6416 80.961  4.7501  80.834  6.7083  81.089  6.7271  89.839  3.7335 89.980  3.7381 -0.1416626     5.283245  
1 1 1 -2  -8  11 o 161.964 4.7782 263.896 15.477  265.423 22.020  262.404 21.758  162.424 6.7786 161.504 6.7361 0.9201660      9.556338  
1 1 1 -2  -8  12 o 41.724  1.2423 17.210  1.0276  18.956  1.5858  15.946  1.3491  43.526  1.8217 39.922  1.6897 3.603889       2.484662  
1 1 1 -2  -8  13 o 151.027 4.4699 230.061 13.498  227.106 18.838  233.178 19.350  150.040 6.2777 152.014 6.3647 -1.974091      8.939728  
1 1 1 -2  -8  14 o 183.025 5.4550 340.364 19.968  339.447 28.180  341.289 28.298  182.780 7.7087 183.271 7.7203 -0.4909363     10.90994  
1 1 1 -2  -8  15 o 87.024  2.5727 76.058  4.4760  77.160  6.4335  75.023  6.2315  87.631  3.6708 86.417  3.6055 1.214432       5.145304  
1 1 1 -2  -8  16 f 88.060  2.6016 77.986  4.5818  78.266  6.5022  77.710  6.4573  88.216  3.6854 87.904  3.6729 0.3122330      5.203113  
1 1 1 -2  -8  17 o 40.933  1.2297 16.559  0.9959  18.259  1.5508  15.367  1.2992  42.694  1.8162 39.173  1.6583 3.521381       2.459405  
1 1 1 -2  -8  18 o 76.126  2.2535 58.241  3.4285  56.924  4.7405  59.686  4.9646  75.229  3.1507 77.022  3.2228 -1.792732      4.507052  
1 1 1 -2  -8  19 o 22.605  1.0631 0.0000  0.0000  ?       ?       5.1132  0.4806  ?       ?      22.605  1.0631 ?              ?         
1 1 1 -2  -8  20 o 20.640  1.3524 4.1152  0.5360  4.8343  0.9222  3.7483  0.6587  21.944  2.1011 19.336  1.7032 2.608431       2.704739  
1 1 1 -2  -8  21 o 52.343  2.2578 27.688  2.3623  26.826  3.2739  28.625  3.4119  51.496  3.1788 53.190  3.2073 -1.693375      4.515690  
1 1 1 -2  -8  22 o 10.137  0.8753 1.0290  0.1775  1.0290  0.1775  ?       ?       10.137  0.8753 ?       ?      ?              ?         
1 1 1 -2  -8  23 o 37.906  1.1816 14.431  0.8946  13.717  1.2282  15.239  1.3058  36.911  1.6637 38.901  1.6783 -1.990837      2.363214  
1 1 1 -2  -8  24 o 17.674  0.9433 0.0000  0.0000  ?       ?       3.1327  0.3334  ?       ?      17.674  0.9433 ?              ?         
1 1 1 -2  -8  25 o 11.927  0.9209 0.0000  0.0000  ?       ?       1.4282  0.2197  ?       ?      11.927  0.9209 ?              ?         
1 1 1 -2  -8  26 o 26.077  0.8944 6.6406  0.4539  7.8396  0.7540  5.9592  0.5684  27.844  1.3539 24.310  1.1690 3.533607       1.788733  
1 1 1 -2  -8  27 o 11.236  0.9776 0.0000  0.0000  ?       ?       1.2715  0.2197  ?       ?      11.236  0.9776 ?              ?         
1 1 1 -2  -8  28 o 4.1729  1.0046 0.1583  0.1002  0.1221  0.1322  0.2070  0.1534  3.7818  1.3634 4.5640  1.4759 -0.7821791     2.009276  
1 1 1 -2  -8  29 o 10.734  0.7039 1.1602  0.1486  1.4746  0.2195  0.8939  0.2019  12.081  0.9083 9.3873  1.0756 2.694137       1.407790  
1 1 1 -2  -8  30 o 3.3330  1.2914 0.0752  0.1230  0.0752  0.1230  ?       ?       3.3330  1.2914 ?       ?      ?              ?         
1 1 1 -2  -8  31 o 8.6609  0.7251 0.7900  0.1219  0.8966  0.1621  0.6511  0.1850  9.3836  0.8636 7.9382  1.1651 1.445422       1.450228  
1 1 1 -2  -8  32 o 9.5159  0.9024 0.9252  0.1717  0.9252  0.1717  ?       ?       9.5159  0.9024 ?       ?      ?              ?         
1 1 1 -2  -8  33 o 5.4127  1.2909 0.3209  0.1380  0.3209  0.1380  ?       ?       5.4127  1.2909 ?       ?      ?              ?         
1 1 1 -2  -8  34 o 6.3976  0.9194 0.5134  0.1145  0.7049  0.1459  0.2058  0.1848  8.2729  0.8816 4.5222  1.6137 3.750725       1.838825  
1 1 1 -2  -8  35 o 5.3502  1.0071 0.3463  0.1129  0.4221  0.1380  0.1934  0.1960  6.2387  1.1495 4.4618  1.6539 1.776918       2.014112  
1 1 1 -2  -7  1  o 178.584 5.2566 320.267 18.775  321.053 26.626  319.490 26.477  178.801 7.4457 178.368 7.4220 0.4332275      10.51312  
1 1 1 -2  -7  2  o 209.232 6.1788 440.452 25.854  444.563 36.863  436.472 36.270  210.188 8.7690 208.276 8.7072 1.912323       12.35758  
1 1 1 -2  -7  3  o 70.872  2.0808 50.217  2.9473  51.410  4.2691  49.131  4.0739  71.675  2.9781 70.070  2.9070 1.605225       4.161693  
1 1 1 -2  -7  4  o 119.786 3.5207 143.716 8.4327  141.823 11.776  145.709 12.082  118.978 4.9487 120.594 5.0092 -1.616013      7.041422  
1 1 1 -2  -7  5  o 146.300 4.3023 214.535 12.586  217.021 18.001  212.157 17.605  147.127 6.1176 145.473 6.0510 1.654282       8.604681  
1 1 1 -2  -7  6  o 154.285 6.4310 239.239 19.843  238.002 27.915  240.503 28.213  153.884 9.0701 154.686 9.1195 -0.8021698     12.86204  
1 1 1 -2  -7  7  o 329.781 13.985 1110.62 92.154  1082.71 127.069 1141.60 133.846 325.509 19.518 334.054 20.034 -8.545074      27.96989  
1 1 1 -2  -7  8  o 286.679 12.091 833.093 69.126  874.555 102.542 798.556 93.587  293.079 17.494 280.279 16.695 12.80063       24.18210  
1 1 1 -2  -7  9  o 176.842 7.3924 314.209 26.086  302.383 35.482  328.120 38.484  173.258 10.240 180.426 10.665 -7.167084      14.78472  
1 1 1 -2  -7  10 o 33.334  1.0050 11.090  0.6691  11.579  0.9770  10.657  0.9183  34.025  1.4357 32.643  1.4066 1.382881       2.009910  
1 1 1 -2  -7  11 o 26.912  1.1676 0.0000  0.0000  ?       ?       7.2438  0.6285  ?       ?      26.912  1.1676 ?              ?         
1 1 1 -2  -7  12 f 258.014 7.6905 676.829 39.684  674.140 55.878  679.565 56.368  257.508 10.850 258.521 10.902 -1.013550      15.38100  
1 1 1 -2  -7  13 o 187.361 5.5619 355.219 20.841  356.801 29.582  353.660 29.367  187.771 7.8772 186.950 7.8541 0.8217010      11.12378  
1 1 1 -2  -7  14 o 135.730 4.0276 184.898 10.899  176.544 14.721  195.030 16.212  132.377 5.5603 139.084 5.8283 -6.707077      8.055191  
1 1 1 -2  -7  15 o 66.748  1.9707 44.646  2.6299  45.326  3.7774  44.006  3.6639  67.240  2.8089 66.256  2.7649 0.9838181      3.941362  
1 1 1 -2  -7  16 o 76.171  2.2520 58.138  3.4255  60.135  5.0139  56.389  4.6910  77.390  3.2393 74.951  3.1294 2.439003       4.504045  
1 1 1 -2  -7  17 o 109.500 3.2522 121.116 7.1217  122.114 10.153  120.149 9.9924  109.940 4.6174 109.061 4.5811 0.8793564      6.504366  
1 1 1 -2  -7  18 o 14.504  0.6643 2.0650  0.1908  2.4314  0.2950  1.8013  0.2503  15.589  0.9462 13.418  0.9326 2.171057       1.328543  
1 1 1 -2  -7  19 o 38.165  1.1625 14.564  0.8864  14.057  1.2210  15.130  1.2890  37.464  1.6296 38.866  1.6582 -1.401642      2.324945  
1 1 1 -2  -7  20 o 49.923  1.4955 24.994  1.4921  25.475  2.1592  24.554  2.0642  50.380  2.1429 49.466  2.0865 0.9139099      2.990909  
1 1 1 -2  -7  21 o 68.200  2.5255 47.014  3.2177  47.536  5.6814  46.767  3.9041  68.314  4.1583 68.086  2.8671 0.2274170      5.050901  
1 1 1 -2  -7  22 o 45.367  2.0209 20.867  1.8323  20.605  2.6325  21.114  2.5519  45.078  2.9200 45.657  2.7946 -0.5791435     4.041795  
1 1 1 -2  -7  24 o 38.377  1.6643 0.0000  0.0000  ?       ?       14.855  1.2774  ?       ?      38.377  1.6643 ?              ?         
1 1 1 -2  -7  25 o 17.891  0.7527 3.2134  0.2690  2.9998  0.3744  3.4411  0.3867  17.275  1.0837 18.506  1.0449 -1.230474      1.505343  
1 1 1 -2  -7  26 o 12.827  0.9198 1.6533  0.2360  1.6533  0.2360  ?       ?       12.827  0.9198 ?       ?      ?              ?         
1 1 1 -2  -7  27 o 20.283  1.1002 0.0000  0.0000  ?       ?       4.1492  0.4463  ?       ?      20.283  1.1002 ?              ?         
1 1 1 -2  -7  28 o 15.856  1.1288 0.0000  0.0000  ?       ?       2.5430  0.3580  ?       ?      15.856  1.1288 ?              ?         
1 1 1 -2  -7  29 o 8.2260  0.8769 0.7221  0.1338  0.7938  0.1713  0.6099  0.2143  8.8594  0.9667 7.5927  1.4633 1.266742       1.753788  
1 1 1 -2  -7  30 o 11.793  1.0195 0.0000  0.0000  ?       ?       1.4141  0.2404  ?       ?      11.793  1.0195 ?              ?         
1 1 1 -2  -7  31 o 9.9225  1.0845 0.0000  0.0000  ?       ?       1.0123  0.2152  ?       ?      9.9225  1.0845 ?              ?         
1 1 1 -2  -7  32 o 11.228  0.8044 1.2826  0.1806  1.2826  0.1806  ?       ?       11.228  0.8044 ?       ?      ?              ?         
1 1 1 -2  -7  33 o 6.1048  1.1332 0.3997  0.1332  0.3997  0.1332  ?       ?       6.1048  1.1332 ?       ?      ?              ?         
1 1 1 -2  -7  34 o 4.5018  1.3887 0.2202  0.1374  0.2202  0.1374  ?       ?       4.5018  1.3887 ?       ?      ?              ?         
1 1 1 -2  -7  35 o 5.8032  1.0495 0.3916  0.1197  0.4237  0.1476  0.3299  0.2045  6.2211  1.2302 5.3853  1.7006 0.8358469      2.098947  
1 1 1 -2  -6  1  o 158.796 4.6853 253.543 14.872  258.935 21.470  248.569 20.620  160.408 6.6923 157.184 6.5592 3.223969       9.370679  
1 1 1 -2  -6  2  o 116.604 3.4316 136.125 7.9886  141.347 11.727  131.604 10.912  118.679 4.9407 114.530 4.7638 4.149109       6.863264  
1 1 1 -2  -6  3  o 87.667  2.5949 76.850  4.5424  74.455  6.2144  79.598  6.6560  86.206  3.6044 89.128  3.7340 -2.921494      5.189804  
1 1 1 -2  -6  4  o 87.598  2.5785 76.851  4.5164  75.898  6.3080  77.853  6.4695  87.042  3.6235 88.154  3.6694 -1.111549      5.156993  
1 1 1 -2  -6  5  o 139.592 4.1122 195.403 11.471  190.839 15.838  200.439 16.636  137.886 5.7433 141.298 5.8868 -3.412338      8.224394  
1 1 1 -2  -6  6  o 248.562 7.3597 623.514 36.578  630.733 52.424  616.666 51.061  249.946 10.487 247.179 10.329 2.767731       14.71944  
1 1 1 -2  -6  7  o 204.664 6.0363 420.887 24.706  424.702 35.256  417.206 34.631  205.571 8.5751 203.758 8.4980 1.813171       12.07258  
1 1 1 -2  -6  8  o 82.835  2.4359 68.635  4.0343  67.585  5.6214  69.749  5.7933  82.182  3.4201 83.487  3.4696 -1.304626      4.871863  
1 1 1 -2  -6  9  o 106.485 3.1316 113.509 6.6689  112.613 9.3568  114.435 9.5074  106.058 4.4112 106.911 4.4464 -0.8536072     6.263293  
1 1 1 -2  -6  10 o 256.211 10.814 666.435 55.341  646.396 75.918  689.156 80.840  252.176 15.053 260.247 15.531 -8.071106      21.62886  
1 1 1 -2  -6  11 o 136.293 8.0446 0.0000  0.0000  ?       ?       186.932 21.928  ?       ?      136.293 8.0446 ?              ?         
1 1 1 -2  -6  12 o 237.548 8.6942 574.688 38.914  574.834 67.367  574.615 47.673  236.840 14.222 238.255 10.005 -1.414597      17.38834  
1 1 1 -2  -6  13 o 50.662  1.5004 25.655  1.5188  26.368  2.2065  25.012  2.0938  51.330  2.1493 49.994  2.0941 1.336411       3.000803  
1 1 1 -2  -6  14 o 110.477 4.6063 122.632 10.178  122.632 10.178  ?       ?       110.477 4.6063 ?       ?      ?              ?         
1 1 1 -2  -6  15 o 163.533 4.8625 270.547 15.884  262.707 21.813  279.396 23.174  161.048 6.7723 166.019 6.9794 -4.970856      9.724966  
1 1 1 -2  -6  16 o 40.076  1.2084 16.009  0.9650  16.858  1.4405  15.318  1.2998  41.035  1.7552 39.118  1.6614 1.916519       2.416781  
1 1 1 -2  -6  17 o 60.217  1.7916 36.366  2.1576  36.441  3.0646  36.293  3.0382  60.277  2.5421 60.156  2.5253 0.1213493      3.583185  
1 1 1 -2  -6  18 o 13.210  1.0142 0.0000  0.0000  ?       ?       1.7460  0.2679  ?       ?      13.210  1.0142 ?              ?         
1 1 1 -2  -6  19 o 75.341  2.2333 56.989  3.3604  55.163  4.6059  59.068  4.9136  74.060  3.1096 76.623  3.2064 -2.562790      4.466591  
1 1 1 -2  -6  20 o 52.908  1.5884 28.096  1.6807  27.798  2.3664  28.399  2.3876  52.625  2.2484 53.191  2.2443 -0.5660629     3.176803  
1 1 1 -2  -6  21 o 67.032  2.0009 45.231  2.6789  46.667  3.9129  43.965  3.6753  68.023  2.8762 66.042  2.7826 1.981003       4.001887  
1 1 1 -2  -6  22 o 27.411  1.3465 7.2394  0.5906  8.0921  1.3546  7.0392  0.6562  28.321  2.3915 26.500  1.2381 1.821278       2.692957  
1 1 1 -2  -6  23 o 7.4164  2.1567 0.2385  0.4809  -0.2253 0.9609  0.3935  0.5555  7.5213  3.3084 7.3115  2.7676 0.2098036      4.313360  
1 1 1 -2  -6  24 o 22.335  0.8328 4.9306  0.3680  5.5375  0.5742  4.5078  0.4793  23.479  1.2228 21.191  1.1309 2.288097       1.665629  
1 1 1 -2  -6  25 o 8.5296  1.0026 0.8212  0.1549  1.2776  0.2162  0.3398  0.2220  11.281  0.9580 5.7781  1.7615 5.503108       2.005201  
1 1 1 -2  -6  26 o 23.732  0.8732 5.6774  0.4140  5.7285  0.6013  5.6314  0.5708  23.829  1.2616 23.635  1.2075 0.1941299      1.746347  
1 1 1 -2  -6  27 o 19.543  0.8465 3.7363  0.3188  4.3042  0.5420  3.4358  0.3942  20.623  1.3140 18.463  1.0676 2.160301       1.693092  
1 1 1 -2  -6  28 o 23.374  1.2567 5.5393  0.5875  5.5393  0.5875  ?       ?       23.374  1.2567 ?       ?      ?              ?         
1 1 1 -2  -6  29 o 14.257  0.7899 2.0619  0.2246  2.2816  0.3227  1.8556  0.3127  15.001  1.0756 13.514  1.1570 1.487197       1.579756  
1 1 1 -2  -6  30 o 14.775  0.7307 2.2214  0.2158  2.1646  0.3067  2.2772  0.3038  14.583  1.0514 14.966  1.0149 -0.3834982     1.461363  
1 1 1 -2  -6  31 o 8.2257  1.3466 0.0000  0.0000  ?       ?       0.7058  0.2215  ?       ?      8.2257  1.3466 ?              ?         
1 1 1 -2  -6  32 o 11.732  0.7743 1.5054  0.1677  2.0666  0.2317  0.8888  0.2429  14.249  0.8132 9.2144  1.3180 5.034886       1.548662  
1 1 1 -2  -6  33 o 3.3335  1.4974 0.0000  0.0000  ?       ?       -0.0672 0.2083  ?       ?      3.3335  1.4974 ?              ?         
1 1 1 -2  -6  34 o 15.485  0.8590 2.4659  0.2660  2.4659  0.2660  ?       ?       15.485  0.8590 ?       ?      ?              ?         
1 1 1 -2  -6  35 o 7.8359  0.9303 0.6745  0.1367  0.6951  0.1738  0.6410  0.2216  8.1394  1.0674 7.5325  1.5240 0.6069131      1.860593  
1 1 1 -2  -5  1  o 159.038 6.6585 255.342 21.179  256.235 30.053  254.460 29.851  159.312 9.4321 158.764 9.4011 0.5477753      13.31706  
1 1 1 -2  -5  2  o 37.075  1.5436 13.453  1.1249  15.345  1.8032  12.247  1.4393  39.162  2.3022 34.988  2.0568 4.173981       3.087180  
1 1 1 -2  -5  3  o 218.123 9.2161 484.497 40.204  482.458 56.612  486.572 57.104  217.669 13.004 218.577 13.063 -0.9084930     18.43213  
1 1 1 -2  -5  4  o 70.624  2.0778 49.902  2.9335  49.007  4.0767  50.863  4.2245  69.968  2.9133 71.279  2.9633 -1.311150      4.155513  
1 1 1 -2  -5  5  o 76.981  2.2717 59.349  3.4975  59.485  4.9642  59.215  4.9285  77.069  3.2206 76.894  3.2047 0.1743698      4.543420  
1 1 1 -2  -5  6  o 199.807 5.9266 403.066 23.683  403.395 33.554  402.740 33.433  199.885 8.3933 199.728 8.3696 0.1569672      11.85320  
1 1 1 -2  -5  7  o 290.332 8.6416 854.876 50.173  862.973 71.610  847.068 70.317  291.664 12.276 289.000 12.166 2.663300       17.28313  
1 1 1 -2  -5  8  o 420.803 12.603 1805.59 105.920 1751.90 145.215 1866.63 154.835 414.277 17.526 427.329 18.117 -13.05182      25.20676  
1 1 1 -2  -5  9  o 165.123 4.8592 273.271 16.042  277.889 23.053  268.936 22.337  166.471 6.9240 163.774 6.8195 2.696930       9.718438  
1 1 1 -2  -5  10 o 33.136  1.0060 10.870  0.6614  11.839  1.0155  10.156  0.8717  34.406  1.4757 31.867  1.3677 2.539360       2.012040  
1 1 1 -2  -5  11 o 81.057  3.3744 0.0000  0.0000  ?       ?       65.765  5.4704  ?       ?      81.057  3.3744 ?              ?         
1 1 1 -2  -5  12 o 204.591 8.6395 423.802 35.235  446.556 52.449  405.087 47.568  209.492 12.518 199.691 11.910 9.801117       17.27898  
1 1 1 -2  -5  13 o 99.026  4.1341 98.285  8.1703  102.462 12.037  94.717  11.126  100.961 5.9613 97.090  5.7295 3.871696       8.268293  
1 1 1 -2  -5  14 o 73.628  3.0726 54.316  4.5246  54.316  4.5246  ?       ?       73.628  3.0726 ?       ?      ?              ?         
1 1 1 -2  -5  15 o 142.390 4.2170 204.407 11.999  199.696 16.571  209.601 17.399  140.683 5.8895 144.097 6.0371 -3.414124      8.434025  
1 1 1 -2  -5  16 o 56.854  1.6901 32.387  1.9217  32.083  2.7027  32.698  2.7329  56.584  2.3882 57.124  2.3921 -0.5399055     3.380165  
1 1 1 -2  -5  17 o 29.306  0.9389 8.5944  0.5501  8.6125  0.7883  8.5771  0.7680  29.336  1.3436 29.276  1.3117 0.5970955E-01  1.877728  
1 1 1 -2  -5  18 o 32.577  1.0349 10.464  0.6684  9.4468  0.8773  11.871  1.0318  30.719  1.4279 34.434  1.4983 -3.715073      2.069714  
1 1 1 -2  -5  19 o 33.151  1.0750 10.982  0.7118  10.212  0.9837  11.828  1.0311  31.933  1.5403 34.369  1.5001 -2.435656      2.150033  
1 1 1 -2  -5  20 o 86.538  2.5766 75.430  4.4528  72.867  6.0979  78.359  6.5173  84.979  3.5879 88.098  3.6989 -3.119614      5.153138  
1 1 1 -2  -5  21 o 30.441  1.0123 9.2954  0.6152  9.0945  0.8910  9.4786  0.8506  30.124  1.4788 30.758  1.3827 -0.6339207     2.024535  
1 1 1 -2  -5  22 o 37.689  1.1809 14.266  0.8899  13.977  1.2602  14.553  1.2569  37.306  1.6890 38.072  1.6508 -0.7652206     2.361723  
1 1 1 -2  -5  23 o 61.083  2.2961 38.707  2.6860  36.096  4.4067  40.251  3.3882  59.208  3.7213 62.957  2.6909 -3.749046      4.592295  
1 1 1 -2  -5  24 o 11.678  1.8903 0.2309  0.5040  3.5305  1.1222  -0.6026 0.5640  18.537  3.0270 4.8195  2.2649 13.71770       3.780525  
1 1 1 -2  -5  25 o 23.639  0.8624 5.5929  0.4056  5.9079  0.6117  5.3457  0.5418  24.225  1.2626 23.054  1.1750 1.171026       1.724768  
1 1 1 -2  -5  26 o 20.060  1.1206 0.0000  0.0000  ?       ?       4.0518  0.4496  ?       ?      20.060  1.1206 ?              ?         
1 1 1 -2  -5  27 o 37.123  1.2494 13.813  0.9089  15.385  1.4672  12.835  1.1578  38.746  1.8934 35.500  1.6307 3.245762       2.498789  
1 1 1 -2  -5  28 o 24.856  1.2734 0.0000  0.0000  ?       ?       6.2665  0.6330  ?       ?      24.856  1.2734 ?              ?         
1 1 1 -2  -5  29 o 20.251  0.8477 4.1822  0.3234  4.2028  0.3965  4.1412  0.5588  20.385  0.9725 20.117  1.3888 0.2676735      1.695468  
1 1 1 -2  -5  30 o 19.241  0.9238 3.7857  0.3531  3.6523  0.4692  3.9597  0.5360  18.877  1.2429 19.605  1.3671 -0.7281971     1.847613  
1 1 1 -2  -5  31 o 4.6222  1.6141 0.2091  0.1840  0.2091  0.1840  ?       ?       4.6222  1.6141 ?       ?      ?              ?         
1 1 1 -2  -5  32 o 7.7611  1.0337 0.6196  0.1605  0.6196  0.1605  ?       ?       7.7611  1.0337 ?       ?      ?              ?         
1 1 1 -2  -5  33 o 11.552  0.8059 1.4707  0.1737  1.9258  0.2365  0.9382  0.2559  13.706  0.8629 9.3973  1.3614 4.309147       1.611804  
1 1 1 -2  -5  34 o 2.9694  0.9849 -0.1692 0.1322  -0.2114 0.1582  -0.0712 0.2409  2.3789  1.1431 3.5598  1.6041 -1.180900      1.969722  
1 1 1 -2  -5  35 o 6.5170  0.8558 0.1743  0.1401  -0.2190 0.1646  1.2089  0.2670  2.4144  1.1616 10.620  1.2571 -8.205227      1.711591  
1 1 1 -2  -4  1  o 284.638 8.4433 817.974 48.064  823.656 68.347  812.414 67.603  285.610 11.965 283.666 11.916 1.944702       16.88654  
1 1 1 -2  -4  2  o 194.704 5.7339 380.757 22.328  382.124 31.701  379.412 31.453  195.049 8.1265 194.359 8.0913 0.6896515      11.46775  
1 1 1 -2  -4  3  o 67.265  2.8089 0.0000  0.0000  ?       ?       45.271  3.7789  ?       ?      67.265  2.8089 ?              ?         
1 1 1 -2  -4  4  o 125.747 3.6998 158.148 9.2899  153.168 12.711  163.859 13.611  123.631 5.1406 127.864 5.3226 -4.232445      7.399689  
1 1 1 -2  -4  5  o 174.450 7.3149 305.843 25.405  290.201 34.030  325.538 38.185  169.494 10.039 179.406 10.642 -9.911469      14.62981  
1 1 1 -2  -4  6  o 196.356 8.2981 391.670 32.507  376.527 44.147  409.605 48.044  192.302 11.479 200.409 11.986 -8.107330      16.59623  
1 1 1 -2  -4  7  o 290.977 12.591 881.828 73.204  860.033 100.929 906.020 106.334 287.350 17.562 294.603 18.047 -7.253296      25.18172  
1 1 1 -2  -4  8  o 322.423 9.6055 1055.89 61.939  1061.58 88.059  1050.32 87.138  323.270 13.620 321.577 13.549 1.692871       19.21109  
1 1 1 -2  -4  9  o 382.856 11.409 1488.41 87.329  1464.27 121.482 1514.23 125.626 379.696 15.997 386.016 16.272 -6.320282      22.81868  
1 1 1 -2  -4  10 o 349.486 10.381 1235.14 72.484  1202.73 99.799  1271.31 105.449 344.702 14.476 354.271 14.883 -9.569031      20.76172  
1 1 1 -2  -4  11 o 133.393 4.7899 180.021 12.205  173.459 20.371  183.695 15.243  131.411 7.7510 135.375 5.6299 -3.964127      9.579898  
1 1 1 -2  -4  12 o 145.482 4.2838 212.453 12.464  213.112 17.676  211.802 17.578  145.705 6.0658 145.258 6.0505 0.4472504      8.567543  
1 1 1 -2  -4  13 o 52.195  1.8967 27.323  1.8802  27.440  2.3227  27.100  3.2021  52.366  2.2178 52.024  3.0775 0.3413620      3.793394  
1 1 1 -2  -4  14 o 78.976  3.2961 62.502  5.1978  64.882  7.6177  60.428  7.1102  80.374  4.7389 77.578  4.5826 2.796547       6.592224  
1 1 1 -2  -4  15 o 99.084  2.9244 98.526  5.7922  96.614  8.0337  100.596 8.3587  98.088  4.0951 100.081 4.1760 -1.992851      5.848847  
1 1 1 -2  -4  16 o 73.148  2.1727 53.682  3.1786  53.714  4.4923  53.649  4.4981  73.171  3.0698 73.126  3.0756 0.4483795E-01  4.345421  
1 1 1 -2  -4  17 o 86.389  2.5591 74.980  4.4186  73.411  6.1165  76.693  6.3901  85.449  3.5790 87.328  3.6587 -1.878777      5.118128  
1 1 1 -2  -4  18 o 41.210  1.2681 16.974  1.0439  16.253  1.4345  17.786  1.5220  40.282  1.7806 42.138  1.8060 -1.855682      2.536148  
1 1 1 -2  -4  19 o 86.826  2.5769 75.980  4.4745  75.378  6.2839  76.600  6.3728  86.478  3.6332 87.173  3.6553 -0.6943436     5.153761  
1 1 1 -2  -4  20 o 50.742  1.5385 25.785  1.5598  24.789  2.1489  26.894  2.2678  49.709  2.1615 51.775  2.1901 -2.065525      3.077062  
1 1 1 -2  -4  21 o 32.536  1.0756 10.621  0.6985  10.437  1.0161  10.786  0.9617  32.266  1.5746 32.806  1.4657 -0.5400734     2.151188  
1 1 1 -2  -4  22 o 46.096  1.4258 21.357  1.3139  20.534  1.8286  22.235  1.8890  45.178  2.0238 47.014  2.0090 -1.836231      2.851637  
1 1 1 -2  -4  23 o 7.8994  1.1167 0.6382  0.2127  1.3679  0.2987  -0.1130 0.3031  11.676  1.2792 4.1232  1.8307 7.552276       2.233376  
1 1 1 -2  -4  24 o 25.272  1.6955 6.3604  0.8008  6.8827  1.4353  6.1243  0.9649  25.939  2.7667 24.606  1.9607 1.332840       3.391014  
1 1 1 -2  -4  25 o 18.927  1.2623 3.9552  0.4309  4.6387  0.5386  2.7406  0.7180  21.466  1.2546 16.389  2.1907 5.077433       2.524506  
1 1 1 -2  -4  26 o 33.138  1.6783 11.155  1.1123  11.155  1.1123  ?       ?       33.138  1.6783 ?       ?      ?              ?         
1 1 1 -2  -4  27 o 14.698  0.8279 2.1707  0.2434  2.1707  0.2434  ?       ?       14.698  0.8279 ?       ?      ?              ?         
1 1 1 -2  -4  28 o 15.813  0.7570 2.6185  0.2303  3.0181  0.3036  2.0771  0.3534  17.312  0.8767 14.314  1.2343 2.998630       1.513991  
1 1 1 -2  -4  29 o 32.593  1.0798 10.927  0.7026  11.813  1.0042  10.077  0.9833  33.915  1.4805 31.271  1.5722 2.644262       2.159538  
1 1 1 -2  -4  30 o 17.423  0.9317 3.1099  0.3236  3.4926  0.4716  2.7697  0.4447  18.446  1.2785 16.400  1.3558 2.045809       1.863482  
1 1 1 -2  -4  31 o 14.136  1.1743 2.0670  0.3320  2.0670  0.3320  ?       ?       14.136  1.1743 ?       ?      ?              ?         
1 1 1 -2  -4  32 o 14.471  0.9001 2.1396  0.2605  2.1396  0.2605  ?       ?       14.471  0.9001 ?       ?      ?              ?         
1 1 1 -2  -4  33 o 6.1913  1.1993 0.4147  0.1416  0.3884  0.1666  0.4830  0.2686  5.9207  1.4227 6.4619  1.9311 -0.5412564     2.398539  
1 1 1 -2  -4  34 o 8.4343  1.0099 0.5509  0.1601  0.1486  0.1857  1.7144  0.3159  4.1569  1.5925 12.712  1.2425 -8.554888      2.019861  
1 1 1 -2  -4  35 o 7.0771  1.8719 0.0000  0.0000  ?       ?       0.6093  0.2691  ?       ?      7.0771  1.8719 ?              ?         
1 1 1 -2  -3  1  o 215.570 6.3522 466.388 27.370  476.956 39.554  456.678 37.913  217.901 9.0760 213.238 8.8898 4.662766       12.70447  
1 1 1 -2  -3  2  o 330.943 9.8361 1106.78 65.096  1113.45 92.871  1100.33 91.270  331.903 13.991 329.983 13.829 1.920197       19.67210  
1 1 1 -2  -3  3  o 151.961 4.5005 231.447 13.678  229.012 19.277  233.916 19.410  151.156 6.3766 152.767 6.3529 -1.611282      9.001096  
1 1 1 -2  -3  4  o 166.816 4.9114 279.070 16.384  281.680 23.414  276.566 22.933  167.578 6.9860 166.055 6.9054 1.522339       9.822827  
1 1 1 -2  -3  5  o 181.754 5.3587 331.543 19.469  338.247 28.088  325.342 27.011  183.514 7.6527 179.994 7.5034 3.519714       10.71750  
1 1 1 -2  -3  6  o 32.080  0.9557 10.193  0.6086  9.5317  0.8035  11.084  0.9320  30.871  1.3014 33.289  1.3998 -2.418287      1.911324  
1 1 1 -2  -3  7  o 123.028 5.1421 152.397 12.643  149.013 17.475  156.113 18.314  121.608 7.1849 124.449 7.3581 -2.840324      10.28420  
1 1 1 -2  -3  8  o 303.651 13.055 953.276 79.124  919.735 107.867 992.346 116.419 298.096 18.093 309.207 18.825 -11.11136      26.11022  
1 1 1 -2  -3  9  o 134.802 3.9650 182.006 10.685  185.198 15.379  179.027 14.857  135.942 5.6565 133.663 5.5577 2.278961       7.929925  
1 1 1 -2  -3  10 o 189.316 5.5822 359.616 21.133  355.871 29.593  363.514 30.189  188.313 7.8574 190.318 7.9313 -2.005157      11.16440  
1 1 1 -2  -3  11 o 98.389  2.8972 96.754  5.6930  94.022  7.8064  99.857  8.3204  96.910  4.0276 99.869  4.1657 -2.958458      5.794373  
1 1 1 -2  -3  12 o 93.905  2.7639 88.275  5.1891  86.863  7.2250  89.778  7.4575  93.131  3.8789 94.679  3.9383 -1.547775      5.527791  
1 1 1 -2  -3  13 o 180.590 5.3410 328.010 19.267  318.522 26.465  338.711 28.104  177.835 7.4408 183.345 7.6643 -5.509491      10.68206  
1 1 1 -2  -3  14 o 95.534  3.9875 91.797  7.6178  91.005  10.674  92.619  10.875  95.117  5.6109 95.951  5.6672 -0.8338623     7.974910  
1 1 1 -2  -3  15 o 50.986  2.1407 25.917  2.1744  27.560  3.2538  24.591  2.9230  52.436  3.1026 49.536  2.9503 2.899273       4.281456  
1 1 1 -2  -3  16 f 66.819  1.9815 44.768  2.6480  44.724  3.7463  44.812  3.7434  66.787  2.8047 66.852  2.7997 -0.6533051E-01 3.962915  
1 1 1 -2  -3  17 o 55.910  1.6698 31.333  1.8672  31.217  2.6413  31.449  2.6398  55.806  2.3665 56.014  2.3563 -0.2076569     3.339581  
1 1 1 -2  -3  18 o 69.890  2.0766 49.065  2.9026  49.205  4.1247  48.928  4.0853  69.988  2.9467 69.793  2.9268 0.1951218      4.153190  
1 1 1 -2  -3  19 o 9.3160  2.0220 0.0000  0.0000  ?       ?       0.9043  0.3662  ?       ?      9.3160  2.0220 ?              ?         
1 1 1 -2  -3  20 f 52.033  1.5718 27.166  1.6354  27.212  2.3366  27.122  2.2898  52.075  2.2435 51.991  2.2021 0.8331299E-01  3.143675  
1 1 1 -2  -3  21 o 43.881  1.3518 19.322  1.1858  19.472  1.7076  19.182  1.6479  44.044  1.9386 43.719  1.8847 0.3247490      2.703694  
1 1 1 -2  -3  22 o 35.005  1.1737 12.318  0.8184  12.157  1.2093  12.453  1.1116  34.788  1.7381 35.223  1.5779 -0.4356842     2.347474  
1 1 1 -2  -3  23 o 14.927  1.2944 0.0000  0.0000  ?       ?       2.2365  0.3864  ?       ?      14.927  1.2944 ?              ?         
1 1 1 -2  -3  24 o 35.638  1.7986 12.870  1.2622  13.417  1.9823  12.497  1.6370  36.217  2.7367 35.060  2.3345 1.156326       3.597131  
1 1 1 -2  -3  25 o 10.130  1.3838 1.7931  0.2296  2.0895  0.2451  -0.3196 0.6545  14.432  0.8493 5.8279  2.6341 8.604378       2.767606  
1 1 1 -2  -3  26 o 21.012  0.7947 4.4119  0.3220  4.3155  0.4030  4.5821  0.5356  20.717  0.9727 21.307  1.2569 -0.5909004     1.589340  
1 1 1 -2  -3  28 o 15.374  0.7684 2.4131  0.2199  2.4553  0.2676  2.3252  0.3862  15.616  0.8568 15.133  1.2759 0.4826345      1.536892  
1 1 1 -2  -3  29 o 15.899  0.9077 2.5544  0.2886  2.5544  0.2886  ?       ?       15.899  0.9077 ?       ?      ?              ?         
1 1 1 -2  -3  30 o 17.615  0.8836 2.9418  0.2684  2.7297  0.3049  3.6725  0.5659  16.407  0.9291 18.823  1.5032 -2.415150      1.767160  
1 1 1 -2  -3  31 o 8.7507  1.8278 0.0000  0.0000  ?       ?       0.8561  0.3095  ?       ?      8.7507  1.8278 ?              ?         
1 1 1 -2  -3  32 o 11.243  0.9507 1.2959  0.2138  1.2959  0.2138  ?       ?       11.243  0.9507 ?       ?      ?              ?         
1 1 1 -2  -3  33 o 13.444  0.9205 1.8610  0.2475  1.8610  0.2475  ?       ?       13.444  0.9205 ?       ?      ?              ?         
1 1 1 -2  -3  34 o 7.9517  1.1752 0.6735  0.1660  0.6042  0.1949  0.8567  0.3171  7.3972  1.3689 8.5061  1.9106 -1.108958      2.350334  
1 1 1 -2  -3  35 o 5.1498  1.9849 0.0000  0.0000  ?       ?       0.2824  0.2898  ?       ?      5.1498  1.9849 ?              ?         
1 1 1 -2  -2  1  o 490.386 14.809 2452.99 145.097 2382.06 199.812 2532.11 211.043 483.025 20.683 497.747 21.200 -14.72211      29.61819  
1 1 1 -2  -2  2  o 384.306 11.440 1495.86 87.922  1482.36 123.416 1509.77 125.285 382.560 16.130 386.051 16.226 -3.491028      22.87977  
1 1 1 -2  -2  3  o 134.047 3.9444 179.885 10.571  176.769 14.713  183.210 15.199  132.850 5.5373 135.245 5.6189 -2.395508      7.888865  
1 1 1 -2  -2  4  o 93.224  2.7362 86.979  5.1016  86.984  7.2149  86.974  7.2147  93.226  3.8695 93.221  3.8697 0.5249023E-02  5.472458  
1 1 1 -2  -2  5  o 231.274 6.8311 538.093 31.597  537.647 44.730  538.536 44.639  231.176 9.6745 231.371 9.6467 -0.1950989     13.66218  
1 1 1 -2  -2  6  o 142.950 4.2190 204.915 12.060  201.961 16.859  208.011 17.259  141.897 5.9406 144.003 5.9926 -2.105820      8.438068  
1 1 1 -2  -2  7  o 72.816  2.1562 52.974  3.1352  55.047  4.5934  51.167  4.2899  74.145  3.0976 71.487  3.0005 2.657906       4.312497  
1 1 1 -2  -2  8  o 199.499 7.2159 407.480 27.626  386.773 45.398  419.657 34.814  195.052 11.637 203.946 8.5351 -8.894135      14.43177  
1 1 1 -2  -2  9  o 118.797 4.9449 141.551 11.744  139.251 16.337  144.011 16.894  117.802 6.9342 119.792 7.0514 -1.989510      9.889720  
1 1 1 -2  -2  10 o 367.331 10.921 1367.16 80.208  1347.30 111.699 1388.31 115.248 364.617 15.317 370.044 15.572 -5.426422      21.84291  
1 1 1 -2  -2  11 o 195.924 5.7821 384.969 22.629  397.535 33.014  373.833 31.077  198.922 8.2983 192.926 8.0542 5.995483       11.56422  
1 1 1 -2  -2  12 o 91.033  2.6812 82.986  4.8816  83.007  6.9004  82.966  6.9068  91.045  3.7896 91.022  3.7940 0.2277374E-01  5.362391  
1 1 1 -2  -2  13 o 82.403  2.4314 67.907  4.0025  66.047  5.5047  69.993  5.8300  81.209  3.3892 83.597  3.4870 -2.387474      4.862706  
1 1 1 -2  -2  14 o 169.962 5.0471 291.577 17.155  288.579 24.054  294.680 24.472  169.079 7.1132 170.845 7.1621 -1.766785      10.09417  
1 1 1 -2  -2  15 o 73.555  3.0729 54.175  4.5091  56.790  6.6697  51.973  6.1195  75.177  4.4360 71.932  4.2536 3.244675       6.145833  
1 1 1 -2  -2  16 o 101.970 3.0177 104.601 6.1528  105.901 8.8196  103.369 8.5876  102.582 4.2988 101.357 4.2363 1.224586       6.035412  
1 1 1 -2  -2  17 o 113.683 3.3815 130.481 7.6877  131.310 10.965  129.680 10.782  114.032 4.8078 113.334 4.7565 0.6982346      6.763075  
1 1 1 -2  -2  18 o 85.633  2.5435 73.808  4.3550  74.714  6.2427  72.949  6.0785  86.140  3.6235 85.125  3.5703 1.014778       5.086974  
1 1 1 -2  -2  19 o 82.906  2.4647 69.225  4.0863  69.754  5.8336  68.716  5.7257  83.213  3.5052 82.599  3.4660 0.6146164      4.929469  
1 1 1 -2  -2  20 o 52.895  1.6102 28.077  1.7022  28.283  2.4572  27.886  2.3604  53.079  2.3147 52.712  2.2389 0.3676300      3.220330  
1 1 1 -2  -2  21 o 44.668  1.3876 19.990  1.2362  20.573  1.8272  19.498  1.6788  45.262  2.0185 44.074  1.9045 1.187546       2.775113  
1 1 1 -2  -2  22 f 27.323  0.9226 7.4127  0.5014  8.5688  0.7494  6.4757  0.6747  29.234  1.2817 25.412  1.3275 3.822506       1.845293  
1 1 1 -2  -2  23 o 5.7071  2.2398 0.0000  0.0000  ?       ?       0.1945  0.3724  ?       ?      5.7071  2.2398 ?              ?         
1 1 1 -2  -2  24 o 33.067  1.5024 11.054  0.9843  10.827  1.2997  11.360  1.5071  32.700  1.9874 33.435  2.2537 -0.7351913     3.004824  
1 1 1 -2  -2  25 o 31.573  1.2957 10.429  0.7669  11.111  0.9524  9.1731  1.2933  33.177  1.4354 29.969  2.1577 3.207340       2.591492  
1 1 1 -2  -2  26 o 23.063  0.8520 5.4154  0.3890  5.8183  0.5271  4.9336  0.5764  24.032  1.0966 22.095  1.3044 1.936466       1.704088  
1 1 1 -2  -2  27 o 4.7858  2.0394 0.0000  0.0000  ?       ?       0.0131  0.3437  ?       ?      4.7858  2.0394 ?              ?         
1 1 1 -2  -2  28 o 5.9483  1.6312 0.2964  0.1801  0.3321  0.1850  -0.3388 0.7814  5.6155  1.5808 6.2811  2.8539 -0.6656861     3.262498  
1 1 1 -2  -2  29 o 11.854  0.9344 1.4217  0.2215  1.4217  0.2215  ?       ?       11.854  0.9344 ?       ?      ?              ?         
1 1 1 -2  -2  30 o 10.977  1.0253 0.8869  0.1818  0.6772  0.1982  1.9960  0.4558  8.1306  1.2191 13.823  1.6488 -5.692680      2.050551  
1 1 1 -2  -2  31 f 4.9081  1.2061 -0.0077 0.2129  0.5443  0.2786  -0.7831 0.3302  6.9269  1.9364 2.8892  1.4385 4.037641       2.412268  
1 1 1 -2  -2  32 o 8.1176  2.0843 0.0000  0.0000  ?       ?       0.7711  0.3401  ?       ?      8.1176  2.0843 ?              ?         
1 1 1 -2  -2  34 o 9.3779  1.1450 0.9324  0.2147  0.9324  0.2147  ?       ?       9.3779  1.1450 ?       ?      ?              ?         
1 1 1 -2  -2  35 o 4.8395  1.2589 0.0262  0.1714  -0.1988 0.2019  0.6068  0.3244  2.8087  1.3324 6.8702  2.1363 -4.061494      2.517793  
1 1 1 -2  -1  1  o 448.656 13.403 2045.77 120.254 2023.14 168.552 2069.23 171.619 446.155 18.889 451.158 19.020 -5.002869      26.80604  
1 1 1 -2  -1  2  o 170.748 5.0416 292.080 17.210  286.889 23.931  297.641 24.768  169.181 7.0725 172.315 7.1868 -3.134567      10.08313  
1 1 1 -2  -1  3  o 351.863 10.473 1250.64 73.677  1227.67 102.488 1275.20 105.989 348.549 14.702 355.176 14.921 -6.627228      20.94699  
1 1 1 -2  -1  5  o 458.795 13.766 2153.27 126.315 2152.00 178.559 2154.55 178.716 458.660 19.465 458.930 19.471 -0.2692871     27.53203  
1 1 1 -2  -1  6  o 199.970 5.9035 402.055 23.608  405.072 33.667  399.136 33.114  200.702 8.3872 199.237 8.3103 1.465637       11.80707  
1 1 1 -2  -1  8  o 208.860 6.2335 440.111 26.018  430.439 35.943  450.756 37.710  206.478 8.7039 211.242 8.9257 -4.764771      12.46697  
1 1 1 -2  -1  9  o 77.818  3.3212 44.744  4.0413  90.118  10.593  37.015  4.3720  94.824  5.5857 60.812  3.5947 34.01172       6.642407  
1 1 1 -2  -1  10 o 342.079 10.155 1183.12 69.433  1160.06 96.247  1208.15 100.261 338.647 14.211 345.511 14.509 -6.864014      20.30904  
1 1 1 -2  -1  11 o 199.532 5.8833 399.938 23.475  396.017 32.866  404.022 33.541  198.539 8.2770 200.526 8.3632 -1.986755      11.76655  
1 1 1 -2  -1  12 o 90.479  2.6749 81.903  4.8369  83.947  7.0020  80.037  6.6895  91.556  3.8239 89.401  3.7413 2.154991       5.349705  
1 1 1 -2  -1  13 f 185.116 5.4737 345.349 20.264  347.624 28.848  343.134 28.472  185.712 7.7668 184.519 7.7152 1.193695       10.94749  
1 1 1 -2  -1  14 o 167.174 4.9521 281.911 16.548  287.899 23.895  276.393 22.938  168.862 7.0752 165.485 6.9306 3.376633       9.904123  
1 1 1 -2  -1  15 o 38.579  1.6821 14.574  1.2793  16.878  2.0291  13.054  1.6483  41.051  2.4714 36.106  2.2825 4.944878       3.364161  
1 1 1 -2  -1  16 o 108.497 3.2131 118.081 6.9489  124.395 10.348  112.895 9.3782  111.107 4.6566 105.886 4.4285 5.221901       6.426127  
1 1 1 -2  -1  17 o 63.386  1.8954 39.950  2.3854  43.154  3.6464  37.554  3.1539  65.581  2.7801 61.192  2.5771 4.388920       3.790765  
1 1 1 -2  -1  18 o 156.099 4.6949 249.387 14.655  251.492 20.922  247.359 20.536  156.726 6.6746 155.471 6.6043 1.254990       9.389713  
1 1 1 -2  -1  19 o 84.029  2.4925 71.125  4.1887  70.918  5.8956  71.337  5.9523  83.908  3.5131 84.151  3.5367 -0.2431412     4.985000  
1 1 1 -2  -1  20 o 113.216 3.3857 130.120 7.6498  125.476 10.416  135.558 11.272  111.070 4.6889 115.363 4.8854 -4.292831      6.771446  
1 1 1 -2  -1  21 o 92.103  2.7549 86.143  5.0714  88.219  7.3362  84.244  7.0183  93.149  3.9379 91.058  3.8538 2.091400       5.509871  
1 1 1 -2  -1  22 o 25.522  1.1654 6.5288  0.5949  6.5288  0.5949  ?       ?       25.522  1.1654 ?       ?      ?              ?         
1 1 1 -2  -1  23 f 10.537  2.0490 0.0000  0.0000  ?       ?       1.1590  0.4164  ?       ?      10.537  2.0490 ?              ?         
1 1 1 -2  -1  24 o 38.504  1.7050 14.444  1.2589  12.917  1.5418  17.499  2.1807  35.659  2.1618 41.348  2.6370 -5.689445      3.409913  
1 1 1 -2  -1  25 o 31.440  1.3171 10.170  0.7489  10.343  0.8916  9.7540  1.3804  32.014  1.3925 30.866  2.2361 1.147308       2.634225  
1 1 1 -2  -1  26 o 19.780  1.3842 0.0000  0.0000  ?       ?       3.9612  0.5476  ?       ?      19.780  1.3842 ?              ?         
1 1 1 -2  -1  27 o 11.180  0.9981 1.2599  0.2232  1.2599  0.2232  ?       ?       11.180  0.9981 ?       ?      ?              ?         
1 1 1 -2  -1  29 o 11.106  1.1848 1.3693  0.2005  1.4182  0.2258  1.1876  0.4357  11.831  0.9544 10.381  2.1689 1.449802       2.369634  
1 1 1 -2  -1  30 o 17.866  1.0647 3.3224  0.3781  3.7830  0.5405  2.8810  0.5291  19.121  1.4135 16.611  1.5926 2.509418       2.129402  
1 1 1 -2  -1  31 o 16.677  1.3935 2.9351  0.4648  2.9351  0.4648  ?       ?       16.677  1.3935 ?       ?      ?              ?         
1 1 1 -2  -1  32 o 4.2324  1.2266 0.0953  0.1705  0.2022  0.1980  -0.2106 0.3350  4.5877  1.6670 3.8771  1.7998 0.7106404      2.453148  
1 1 1 -2  -1  33 o 5.9009  1.3553 0.3269  0.1761  0.1989  0.2103  0.6269  0.3219  4.5866  1.7105 7.2151  2.1028 -2.628502      2.710648  
1 1 1 -2  -1  35 o 3.7652  1.6240 0.0375  0.2227  0.0375  0.2227  ?       ?       3.7652  1.6240 ?       ?      ?              ?         
1 1 1 -2  0   1  o 249.373 7.3513 624.367 36.643  611.136 50.786  638.735 52.923  246.631 10.296 252.115 10.496 -5.484344      14.70268  
1 1 1 -2  0   2  o 63.318  1.8615 40.086  2.3565  40.750  3.3863  39.463  3.2814  63.826  2.6528 62.810  2.6122 1.016239       3.722974  
1 1 1 -2  0   3  o 366.756 10.922 1360.41 80.113  1352.34 112.750 1368.64 113.852 365.666 15.417 367.846 15.476 -2.180878      21.84442  
1 1 1 -2  0   4  o 226.657 6.6964 516.136 30.355  516.839 43.044  515.440 42.815  226.809 9.4892 226.505 9.4511 0.3030548      13.39284  
1 1 1 -2  0   5  o 274.287 8.1097 758.299 44.487  756.278 62.771  760.337 63.058  273.922 11.458 274.652 11.480 -0.7299805     16.21930  
1 1 1 -2  0   6  o 86.959  2.5612 75.692  4.4540  76.248  6.3418  75.152  6.2569  87.273  3.6333 86.644  3.6107 0.6288528      5.122309  
1 1 1 -2  0   8  o 254.377 7.5701 654.982 38.465  675.663 56.111  636.647 52.832  258.106 10.870 250.648 10.539 7.457657       15.14014  
1 1 1 -2  0   9  f 218.615 9.1688 482.601 40.033  499.077 58.508  468.097 54.894  222.077 13.173 215.152 12.757 6.924164       18.33754  
1 1 1 -2  0   10 o 244.958 7.2513 600.782 35.391  635.630 52.886  572.521 47.628  251.322 10.522 238.595 9.9809 12.72719       14.50251  
1 1 1 -2  0   11 o 89.784  2.6620 80.590  4.7741  82.649  6.9620  78.763  6.5591  90.864  3.8310 88.705  3.6972 2.158745       5.324054  
1 1 1 -2  0   12 o 256.507 7.6216 663.936 39.010  693.916 57.574  638.490 53.041  261.782 10.996 251.232 10.556 10.55003       15.24326  
1 1 1 -2  0   13 o 71.462  2.1392 50.621  3.0323  54.995  4.6608  47.412  3.9930  74.107  3.1446 68.816  2.9012 5.291458       4.278494  
1 1 1 -2  0   14 o 182.730 6.6445 343.696 23.334  354.429 29.483  325.699 38.177  187.074 7.8800 178.386 10.701 8.687881       13.28906  
1 1 1 -2  0   15 o 68.139  2.8653 46.415  3.8911  49.133  5.8040  44.196  5.2441  69.936  4.1495 66.343  3.9523 3.593025       5.730560  
1 1 1 -2  0   16 o 59.047  1.7536 34.877  2.0675  33.850  2.8291  36.055  3.0290  58.118  2.4339 59.976  2.5251 -1.858505      3.507192  
1 1 1 -2  0   17 o 58.964  1.7551 34.521  2.0549  37.690  3.1428  32.153  2.7159  61.299  2.5635 56.629  2.3980 4.670681       3.510241  
1 1 1 -2  0   18 o 53.979  1.6184 28.191  1.7015  33.756  2.8230  25.015  2.1323  58.005  2.4334 49.953  2.1344 8.052513       3.236794  
1 1 1 -2  0   19 o 57.440  1.7129 33.106  1.9677  33.339  2.7823  32.873  2.7832  57.643  2.4134 57.237  2.4313 0.4057846      3.425735  
1 1 1 -2  0   20 o 84.806  2.5244 72.680  4.2807  71.877  5.9752  73.526  6.1355  84.332  3.5427 85.280  3.5973 -0.9480743     5.048857  
1 1 1 -2  0   21 o 76.637  2.2858 59.355  3.5000  61.241  5.0900  57.662  4.8206  77.779  3.2721 75.495  3.1927 2.284950       4.571618  
1 1 1 -2  0   22 o 27.601  1.4427 0.0000  0.0000  ?       ?       7.6468  0.7964  ?       ?      27.601  1.4427 ?              ?         
1 1 1 -2  0   23 o 10.820  1.2847 1.3151  0.2197  1.4092  0.2514  1.0102  0.4525  11.853  1.0603 9.7858  2.3403 2.067377       2.569326  
1 1 1 -2  0   24 o 18.908  1.2282 3.1762  0.3800  2.8947  0.4208  4.4188  0.8842  16.966  1.2402 20.850  2.1205 -3.883858      2.456486  
1 1 1 -2  0   25 o 21.601  0.8987 4.7995  0.3801  5.5646  0.5186  3.9110  0.5588  23.521  1.1023 19.681  1.4197 3.839689       1.797381  
1 1 1 -2  0   26 o 22.752  1.0108 5.2324  0.4591  4.8092  0.6330  5.7021  0.6668  21.779  1.4533 23.725  1.4053 -1.946163      2.021605  
1 1 1 -2  0   27 o 10.687  1.0310 1.1518  0.2204  1.1518  0.2204  ?       ?       10.687  1.0310 ?       ?      ?              ?         
1 1 1 -2  0   28 o 6.8941  2.6155 0.0000  0.0000  ?       ?       0.3962  0.4971  ?       ?      6.8941  2.6155 ?              ?         
1 1 1 -2  0   29 o 14.175  1.9087 0.0000  0.0000  ?       ?       2.1235  0.5411  ?       ?      14.175  1.9087 ?              ?         
1 1 1 -2  0   30 o 21.017  1.1437 4.6274  0.4767  4.4890  0.6308  4.8117  0.7279  20.712  1.5229 21.322  1.7069 -0.6106377     2.287482  
1 1 1 -2  0   31 o 11.286  1.0271 1.2184  0.2049  1.0819  0.2346  1.6581  0.4211  10.207  1.1490 12.365  1.7028 -2.158012      2.054240  
1 1 1 -2  0   32 o 7.6158  1.2678 0.7820  0.1984  0.9805  0.2331  0.2616  0.3775  9.6692  1.2055 5.5625  2.2306 4.106662       2.535540  
1 1 1 -2  0   33 o 13.236  0.9608 1.8546  0.2311  1.8256  0.2746  1.9250  0.4281  13.243  1.0366 13.230  1.6180 0.1307011E-01  1.921595  
1 1 1 -2  0   34 o 8.2814  1.3346 0.8274  0.2041  0.8691  0.2418  0.7241  0.3806  8.9926  1.3444 7.5702  2.3060 1.422414       2.669295  
1 1 1 -2  1   3  o 190.164 8.0044 0.0000  0.0000  ?       ?       362.753 30.443  ?       ?      190.164 8.0044 ?              ?         
1 1 1 -2  1   4  o 417.027 17.767 0.0000  0.0000  ?       ?       1768.56 148.184 ?       ?      417.027 17.767 ?              ?         
1 1 1 -2  1   6  o 302.511 9.0178 928.215 54.545  943.071 78.253  914.175 76.070  304.836 12.835 300.186 12.671 4.650360       18.03563  
1 1 1 -2  1   7  f 86.045  2.5427 73.899  4.3628  77.638  6.4771  70.795  5.9027  88.026  3.6791 84.064  3.5108 3.961555       5.085449  
1 1 1 -2  1   8  o 150.094 8.8771 227.110 26.648  227.110 26.648  ?       ?       150.094 8.8771 ?       ?      ?              ?         
1 1 1 -2  1   9  o 358.320 15.304 1311.49 108.977 1412.68 165.714 1234.38 144.657 370.040 22.391 346.601 20.868 23.43909       30.60785  
1 1 1 -2  1   10 o 39.045  1.7372 0.0000  0.0000  ?       ?       15.248  1.3566  ?       ?      39.045  1.7372 ?              ?         
1 1 1 -2  1   11 o 363.348 10.856 1344.56 78.880  1332.77 110.560 1356.79 112.573 361.756 15.281 364.940 15.424 -3.183899      21.71156  
1 1 1 -2  1   12 o 379.513 11.472 1482.66 87.077  1485.70 123.302 1479.64 122.991 379.898 16.228 379.127 16.220 0.7712097      22.94459  
1 1 1 -2  1   13 o 190.544 7.9828 366.629 30.422  366.629 30.422  ?       ?       190.544 7.9828 ?       ?      ?              ?         
1 1 1 -2  1   14 o 180.542 7.6800 334.492 27.731  334.170 39.153  334.816 39.282  180.461 10.848 180.624 10.874 -0.1631622     15.35995  
1 1 1 -2  1   15 o 74.700  2.7302 55.336  3.7866  57.943  6.8278  54.178  4.5505  75.896  4.4981 73.503  3.0954 2.393448       5.460301  
1 1 1 -2  1   16 o 63.703  1.8925 40.670  2.4099  40.045  3.3445  41.344  3.4754  63.197  2.6461 64.210  2.7063 -1.012901      3.784943  
1 1 1 -2  1   17 o 73.292  2.1773 53.893  3.1880  52.472  4.3857  55.484  4.6422  72.275  3.0340 74.310  3.1235 -2.035484      4.354522  
1 1 1 -2  1   18 o 158.937 4.7882 259.283 15.220  261.005 21.659  257.604 21.391  159.446 6.7921 158.428 6.7511 1.017502       9.576486  
1 1 1 -2  1   19 o 47.678  1.4444 22.288  1.3514  20.385  1.7233  25.328  2.1779  45.100  1.9105 50.256  2.1668 -5.155472      2.888785  
1 1 1 -2  1   20 o 23.413  0.9410 5.5798  0.4333  6.2190  0.5859  4.8077  0.6439  24.922  1.1754 21.905  1.4698 3.017326       1.881992  
1 1 1 -2  1   21 o 42.043  1.2967 17.714  1.0891  18.673  1.5843  16.855  1.4997  43.119  1.8372 40.967  1.8304 2.152554       2.593358  
1 1 1 -2  1   22 o 65.150  1.9629 43.055  2.5566  44.111  3.6811  42.070  3.5535  65.916  2.7923 64.384  2.7596 1.531807       3.925843  
1 1 1 -2  1   23 o 6.3749  1.5833 0.3975  0.2085  0.4675  0.2195  -0.2438 0.6648  6.6790  1.6507 6.0708  2.7023 0.6082401      3.166574  
1 1 1 -2  1   24 o 47.122  1.8089 22.790  1.5848  22.805  1.9192  22.759  2.8100  47.368  2.0258 46.875  2.9974 0.4934235      3.617769  
1 1 1 -2  1   25 o 10.803  2.3095 0.0000  0.0000  ?       ?       1.2431  0.4844  ?       ?      10.803  2.3095 ?              ?         
1 1 1 -2  1   26 o 13.444  0.9711 1.3748  0.2112  1.1134  0.2306  2.7292  0.5250  10.509  1.0973 16.379  1.6026 -5.869551      1.942230  
1 1 1 -2  1   28 o 16.388  1.1378 3.0402  0.3107  3.3357  0.3638  2.2437  0.5974  18.156  1.0020 14.620  2.0431 3.535461       2.275599  
1 1 1 -2  1   29 o 16.007  1.1788 2.6186  0.3657  2.4502  0.4575  2.9165  0.6086  15.380  1.4874 16.634  1.8293 -1.253246      2.357674  
1 1 1 -2  1   30 o 4.0876  1.3410 -0.4385 0.2698  -0.7977 0.3556  0.0493  0.4144  3.0521  1.5159 5.1231  2.2126 -2.071030      2.682028  
1 1 1 -2  1   32 o 17.191  1.0215 3.0598  0.3512  3.0598  0.3512  ?       ?       17.191  1.0215 ?       ?      ?              ?         
1 1 1 -2  1   33 f 2.7523  1.3355 -0.3486 0.2309  -0.3486 0.2309  ?       ?       2.7523  1.3355 ?       ?      ?              ?         
1 1 1 -2  1   34 o 4.4258  1.3703 0.0449  0.2065  0.0028  0.2414  0.1599  0.3987  3.7722  1.6587 5.0794  2.1815 -1.307214      2.740537  
1 1 1 -2  2   1  o 103.226 4.2934 0.0000  0.0000  ?       ?       106.645 8.8638  ?       ?      103.226 4.2934 ?              ?         
1 1 1 -2  2   2  o 488.973 20.755 2440.17 202.969 2440.17 202.969 ?       ?       488.973 20.755 ?       ?      ?              ?         
1 1 1 -2  2   3  f 77.516  2.2834 60.080  3.5382  61.286  5.1038  58.964  4.9094  78.264  3.2606 76.768  3.1976 1.496475       4.566850  
1 1 1 -2  2   4  o 304.355 9.0345 934.999 54.991  940.624 78.237  929.506 77.310  305.251 12.815 303.459 12.738 1.792206       18.06905  
1 1 1 -2  2   5  o 101.987 4.2910 0.0000  0.0000  ?       ?       104.152 8.7525  ?       ?      101.987 4.2910 ?              ?         
1 1 1 -2  2   6  o 347.305 10.445 1235.67 72.531  1220.48 101.248 1251.69 103.955 345.172 14.666 349.439 14.875 -4.266937      20.88914  
1 1 1 -2  2   7  o 193.527 5.7331 377.340 22.159  390.256 32.392  365.979 30.379  196.605 8.2379 190.448 7.9755 6.156219       11.46613  
1 1 1 -2  2   8  o 128.616 5.3946 152.164 12.934  130.538 15.305  206.214 24.195  114.045 6.7100 143.187 8.4489 -29.14207      10.78926  
1 1 1 -2  2   9  o 120.416 3.5420 144.891 8.5157  150.492 12.493  140.029 11.639  122.582 5.0956 118.250 4.9212 4.332100       7.084070  
1 1 1 -2  2   10 o 247.868 9.0858 607.758 41.211  653.335 76.677  589.245 48.869  253.773 15.107 241.962 10.098 11.81104       18.17169  
1 1 1 -2  2   11 o 223.294 6.5998 502.461 29.470  507.627 42.096  497.495 41.271  224.411 9.3792 222.178 9.2877 2.233948       13.19965  
1 1 1 -2  2   12 o 117.467 3.4681 135.615 8.0205  153.863 12.775  123.743 10.305  123.840 5.1578 111.093 4.6378 12.74667       6.936255  
1 1 1 -2  2   13 o 214.682 12.952 474.551 55.612  474.551 55.612  ?       ?       214.682 12.952 ?       ?      ?              ?         
1 1 1 -2  2   14 o 94.385  3.9590 89.755  7.4733  89.795  10.553  89.715  10.585  94.408  5.5889 94.363  5.6087 0.4489899E-01  7.917907  
1 1 1 -2  2   15 o 93.957  2.7799 88.600  5.2180  91.461  7.5999  86.047  7.1771  95.384  3.9839 92.530  3.8782 2.853561       5.559854  
1 1 1 -2  2   16 o 165.766 4.9653 280.335 16.459  278.088 23.067  282.665 23.493  165.106 6.9854 166.425 7.0583 -1.318878      9.930535  
1 1 1 -2  2   17 o 91.895  2.7281 84.925  5.0056  82.234  6.8454  88.017  7.3381  90.347  3.7884 93.444  3.9265 -3.097343      5.456130  
1 1 1 -2  2   18 o 54.194  1.6276 29.451  1.7631  29.130  2.4457  29.800  2.5441  53.889  2.2692 54.500  2.3340 -0.6112633     3.255281  
1 1 1 -2  2   19 o 29.357  1.0358 8.6581  0.6051  9.6717  0.8567  7.6492  0.8547  31.079  1.3782 27.634  1.5465 3.444603       2.071516  
1 1 1 -2  2   20 o 106.877 3.2087 116.361 6.8472  120.904 10.041  112.413 9.3614  108.785 4.6151 104.969 4.4591 3.815353       6.417402  
1 1 1 -2  2   21 o 61.589  1.8537 38.326  2.2827  38.010  3.1867  38.659  3.2715  61.334  2.5978 61.844  2.6450 -0.5097847     3.707367  
1 1 1 -2  2   22 o 95.309  3.6214 97.000  6.5970  93.022  10.916  99.289  8.2803  92.922  5.8736 97.697  4.2378 -4.774910      7.242811  
1 1 1 -2  2   23 o 42.436  1.8776 18.257  1.5772  17.427  2.0678  19.411  2.4389  41.344  2.5007 43.528  2.8015 -2.184742      3.755277  
1 1 1 -2  2   24 o 27.785  0.9956 7.8399  0.5482  8.2484  0.7395  7.3418  0.8167  28.613  1.2923 26.957  1.5148 1.655668       1.991186  
1 1 1 -2  2   25 o 23.402  0.9313 5.4354  0.4131  5.2345  0.5045  5.8440  0.7194  22.794  1.1067 24.010  1.4981 -1.216484      1.862586  
1 1 1 -2  2   27 o 14.540  1.0388 2.0758  0.2556  2.0065  0.2901  2.3168  0.5410  14.093  1.0291 14.988  1.8047 -0.8944101     2.077508  
1 1 1 -2  2   28 o 7.1175  1.5683 0.4319  0.3420  1.0190  0.4173  -0.7699 0.5970  9.6121  2.2146 4.6229  2.2212 4.989184       3.136616  
1 1 1 -2  2   29 o 26.819  1.2247 7.0970  0.6165  8.8827  1.1239  6.3283  0.7373  28.927  1.9426 24.711  1.4919 4.215170       2.449360  
1 1 1 -2  2   30 o 9.4608  2.3507 0.0000  0.0000  ?       ?       1.0590  0.4434  ?       ?      9.4608  2.3507 ?              ?         
1 1 1 -2  2   31 o 7.8918  1.5559 0.6861  0.2368  0.6861  0.2368  ?       ?       7.8918  1.5559 ?       ?      ?              ?         
1 1 1 -2  2   32 o 14.837  1.6366 0.0000  0.0000  ?       ?       2.4147  0.4856  ?       ?      14.837  1.6366 ?              ?         
1 1 1 -2  2   33 o 4.7027  2.1189 0.0000  0.0000  ?       ?       -0.0219 0.4202  ?       ?      4.7027  2.1189 ?              ?         
1 1 1 -2  2   34 o 10.130  1.3227 1.1208  0.2680  1.1208  0.2680  ?       ?       10.130  1.3227 ?       ?      ?              ?         
1 1 1 -2  3   1  o 243.494 7.1739 595.884 34.935  594.063 49.266  597.726 49.547  243.121 10.132 243.866 10.159 -0.7452850     14.34772  
1 1 1 -2  3   2  o 18.355  0.8485 0.0000  0.0000  ?       ?       3.3692  0.3115  ?       ?      18.355  0.8485 ?              ?         
1 1 1 -2  3   4  o 120.960 3.5598 146.561 8.6118  146.375 12.173  146.748 12.185  120.882 5.0350 121.037 5.0336 -0.1541519     7.119581  
1 1 1 -2  3   5  o 204.686 6.0638 421.366 24.799  433.271 36.044  410.666 34.173  207.408 8.6892 201.963 8.4602 5.445435       12.12759  
1 1 1 -2  3   6  o 131.257 3.8855 171.752 10.142  184.846 15.362  161.635 13.503  135.641 5.6629 126.874 5.3216 8.766983       7.770970  
1 1 1 -2  3   7  o 220.255 9.2989 493.877 40.954  500.449 58.645  487.621 57.217  221.661 13.229 218.849 13.072 2.812561       18.59785  
1 1 1 -2  3   9  o 254.493 7.5208 651.295 38.250  637.432 52.867  666.524 55.412  251.674 10.503 257.312 10.767 -5.637466      15.04160  
1 1 1 -2  3   10 o 209.964 6.2164 443.200 26.094  437.556 36.313  449.225 37.523  208.595 8.7042 211.334 8.8776 -2.739456      12.43285  
1 1 1 -2  3   11 o 142.764 4.2161 202.834 11.956  190.525 15.837  219.146 18.232  137.790 5.7469 147.738 6.1705 -9.948044      8.432171  
1 1 1 -2  3   12 o 72.866  3.0727 51.325  4.3480  45.850  5.4232  61.179  7.2748  67.636  4.0091 78.097  4.6575 -10.46151      6.145386  
1 1 1 -2  3   13 f 143.497 6.0498 209.022 17.362  210.410 24.696  207.667 24.413  143.963 8.5771 143.032 8.5342 0.9307556      12.09958  
1 1 1 -2  3   14 o 128.130 3.7933 165.352 9.7169  162.775 13.520  168.104 13.974  127.106 5.3185 129.153 5.4100 -2.046829      7.586536  
1 1 1 -2  3   15 o 119.940 3.5576 145.011 8.5261  149.073 12.382  141.349 11.758  121.521 5.0946 118.358 4.9670 3.162750       7.115179  
1 1 1 -2  3   16 o 96.467  2.8672 93.162  5.5030  88.231  7.3468  99.465  8.3062  93.601  3.9246 99.334  4.1810 -5.733063      5.734327  
1 1 1 -2  3   17 o 84.058  2.4997 71.139  4.2021  70.885  5.9011  71.401  5.9853  83.909  3.5163 84.208  3.5539 -0.2985992     4.999475  
1 1 1 -2  3   18 o 55.682  1.6833 31.061  1.8729  32.210  2.7185  30.022  2.5841  56.659  2.3990 54.704  2.3619 1.955814       3.366536  
1 1 1 -2  3   19 o 38.732  1.2251 14.783  0.9317  13.788  1.1924  16.345  1.4931  37.092  1.6073 40.371  1.8492 -3.278854      2.450115  
1 1 1 -2  3   20 o 69.590  2.0831 48.827  2.8949  47.592  3.9685  50.231  4.2324  68.664  2.8898 70.516  3.0010 -1.852119      4.166139  
1 1 1 -2  3   21 o 34.571  1.3158 12.086  0.9045  10.746  1.2917  13.374  1.2670  32.669  1.9769 36.473  1.7369 -3.804554      2.631523  
1 1 1 -2  3   22 o 70.857  3.1088 52.645  4.3978  51.231  6.0130  54.272  6.4486  69.909  4.3006 71.805  4.4903 -1.896408      6.217565  
1 1 1 -2  3   23 o 7.0040  2.7172 0.0000  0.0000  ?       ?       0.3291  0.5449  ?       ?      7.0040  2.7172 ?              ?         
1 1 1 -2  3   24 o 20.082  0.9921 4.1907  0.3732  4.4492  0.4625  3.7082  0.6320  21.032  1.0996 19.132  1.6517 1.900326       1.984189  
1 1 1 -2  3   26 o 27.861  1.2792 7.8633  0.7128  7.8633  0.7128  ?       ?       27.861  1.2792 ?       ?      ?              ?         
1 1 1 -2  3   27 o 15.843  1.8567 2.5978  0.5883  2.5978  0.5883  ?       ?       15.843  1.8567 ?       ?      ?              ?         
1 1 1 -2  3   28 o 23.365  1.2563 4.8581  0.5318  8.0396  1.0682  3.8096  0.6132  27.580  1.9365 19.149  1.6011 8.431080       2.512699  
1 1 1 -2  3   29 f 22.817  0.9303 5.3756  0.4102  5.3809  0.5182  5.3668  0.6713  22.926  1.1303 22.709  1.4780 0.2166519      1.860644  
1 1 1 -2  3   30 o 17.674  1.0978 3.5315  0.3544  4.9260  0.4923  2.0313  0.5106  21.788  1.1297 13.561  1.8826 8.227298       2.195530  
1 1 1 -2  3   31 o 13.669  1.1129 1.9456  0.3042  1.9456  0.3042  ?       ?       13.669  1.1129 ?       ?      ?              ?         
1 1 1 -2  3   32 o 12.098  1.1153 1.5326  0.2699  1.5326  0.2699  ?       ?       12.098  1.1153 ?       ?      ?              ?         
1 1 1 -2  3   33 f 14.580  1.1127 2.2408  0.3245  2.2408  0.3245  ?       ?       14.580  1.1127 ?       ?      ?              ?         
1 1 1 -2  3   34 o 16.191  1.1008 2.7903  0.3565  2.7903  0.3565  ?       ?       16.191  1.1008 ?       ?      ?              ?         
1 1 1 -2  4   1  o 407.887 17.222 1690.95 140.493 1690.95 140.493 ?       ?       407.887 17.222 ?       ?      ?              ?         
1 1 1 -2  4   2  o 238.389 9.9477 571.642 47.429  571.642 47.429  ?       ?       238.389 9.9477 ?       ?      ?              ?         
1 1 1 -2  4   3  o 227.440 9.5241 520.531 43.323  520.531 43.323  ?       ?       227.440 9.5241 ?       ?      ?              ?         
1 1 1 -2  4   4  o 119.949 3.5298 143.385 8.4298  136.049 11.295  152.610 12.665  116.513 4.8471 123.385 5.1325 -6.871704      7.059505  
1 1 1 -2  4   5  o 23.638  1.0780 5.3454  0.4974  6.7972  0.8197  4.4994  0.6257  26.067  1.5723 21.209  1.4752 4.858212       2.155998  
1 1 1 -2  4   6  o 123.195 4.4173 154.397 10.496  160.191 13.340  144.979 17.007  126.351 5.2789 120.039 7.0840 6.312263       8.834529  
1 1 1 -2  4   7  o 124.709 3.6949 155.800 9.2142  154.124 12.884  157.555 13.183  124.025 5.1942 125.394 5.2564 -1.369720      7.389861  
1 1 1 -2  4   8  f 239.374 7.0623 576.058 33.800  584.985 48.532  567.649 47.102  241.165 10.062 237.584 9.9127 3.580139       14.12461  
1 1 1 -2  4   9  o 311.006 9.2489 977.404 57.497  961.427 79.749  994.699 82.973  308.400 12.930 313.612 13.229 -5.212250      18.49784  
1 1 1 -2  4   10 o 173.848 5.1355 303.194 17.833  294.383 24.480  313.158 26.031  171.174 7.1505 176.522 7.3732 -5.348190      10.27098  
1 1 1 -2  4   11 o 193.081 8.1485 371.825 31.007  340.302 39.960  419.528 49.157  183.146 10.909 203.015 12.107 -19.86829      16.29691  
1 1 1 -2  4   12 o 88.394  3.1941 78.800  5.3741  77.129  9.0763  79.702  6.6687  87.619  5.1794 89.168  3.7394 -1.548882      6.388236  
1 1 1 -2  4   13 f 102.127 3.0188 104.536 6.1555  101.326 8.4175  108.226 9.0247  100.453 4.1898 103.801 4.3471 -3.347580      6.037520  
1 1 1 -2  4   14 o 31.616  1.0712 10.022  0.6754  10.915  0.9557  9.1306  0.9545  33.027  1.4468 30.205  1.5800 2.821848       2.142403  
1 1 1 -2  4   15 o 53.545  1.6328 27.958  1.7057  25.480  2.1486  32.181  2.8049  50.432  2.1301 56.659  2.4753 -6.226761      3.265653  
1 1 1 -2  4   16 o 54.460  1.6662 29.150  1.7926  33.590  2.8173  26.130  2.3237  57.869  2.4342 51.050  2.2759 6.819191       3.332433  
1 1 1 -2  4   17 o 152.046 4.5849 236.684 13.930  231.244 19.215  242.710 20.223  150.258 6.3939 153.835 6.5731 -3.576767      9.169889  
1 1 1 -2  4   18 o 118.928 3.5616 141.352 8.3621  129.958 10.830  158.169 13.158  113.183 4.7844 124.672 5.2771 -11.48949      7.123105  
1 1 1 -2  4   19 o 30.740  1.0692 8.8474  0.6124  7.8880  0.7266  11.199  1.1375  28.063  1.2946 33.418  1.7019 -5.354856      2.138382  
1 1 1 -2  4   20 o 23.057  1.1387 5.3500  0.5230  5.8936  0.7387  4.8038  0.7404  24.238  1.5238 21.875  1.6925 2.363508       2.277372  
1 1 1 -2  4   21 o 37.123  1.6525 13.404  1.1798  12.142  1.4522  15.853  2.0234  34.692  2.0930 39.555  2.5577 -4.862904      3.304972  
1 1 1 -2  4   22 o 32.540  1.1128 10.697  0.7193  10.960  0.9695  10.374  1.0728  33.003  1.4688 32.078  1.6722 0.9244232      2.225614  
1 1 1 -2  4   23 o 39.811  1.2697 15.931  1.0002  15.232  1.3102  16.906  1.5487  38.803  1.6882 40.819  1.8970 -2.015339      2.539435  
1 1 1 -2  4   24 f 14.317  2.1023 0.0000  0.0000  ?       ?       2.0980  0.6020  ?       ?      14.317  2.1023 ?              ?         
1 1 1 -2  4   25 o 42.280  1.9860 0.0000  0.0000  ?       ?       18.358  1.6794  ?       ?      42.280  1.9860 ?              ?         
1 1 1 -2  4   26 f 25.057  1.4779 6.5616  0.7328  6.8996  0.9851  6.1429  1.0964  25.862  1.9045 24.251  2.2606 1.610786       2.955888  
1 1 1 -2  4   27 o 17.137  1.5020 3.3744  0.3699  3.5289  0.4118  2.7294  0.8415  18.649  1.1040 15.624  2.7938 3.025455       3.004015  
1 1 1 -2  4   28 o 13.541  1.1326 1.8188  0.2645  1.7341  0.3022  2.0964  0.5469  13.028  1.1597 14.055  1.9457 -1.027430      2.265162  
1 1 1 -2  4   29 o 5.1393  1.8571 0.2536  0.2455  0.2536  0.2455  ?       ?       5.1393  1.8571 ?       ?      ?              ?         
1 1 1 -2  4   31 o 3.5755  1.2147 -0.3067 0.2225  -0.2028 0.2540  -0.6499 0.4617  3.2972  1.5438 3.8538  1.8757 -0.5565526     2.429346  
1 1 1 -2  4   32 o 4.2881  2.0211 0.0000  0.0000  ?       ?       -0.3275 0.4557  ?       ?      4.2881  2.0211 ?              ?         
1 1 1 -2  4   33 o 10.417  1.4187 1.3461  0.2558  1.3976  0.3016  1.2140  0.4828  11.348  1.3289 9.4855  2.5069 1.862041       2.837352  
1 1 1 -2  5   2  o 181.909 5.3597 331.974 19.478  323.313 26.804  341.664 28.354  179.410 7.4701 184.407 7.6878 -4.997177      10.71936  
1 1 1 -2  5   3  o 250.101 10.626 625.980 52.192  569.510 66.657  715.457 83.906  236.193 14.111 264.010 15.891 -27.81750      21.25139  
1 1 1 -2  5   4  o 62.138  2.2476 38.542  2.6246  38.304  3.1993  39.032  4.5898  61.860  2.5860 62.415  3.6768 -0.5549469     4.495140  
1 1 1 -2  5   5  o 146.625 4.3222 215.680 12.661  209.915 17.419  222.136 18.434  144.561 6.0248 148.690 6.1989 -4.129196      8.644341  
1 1 1 -2  5   6  o 100.848 2.9657 101.491 5.9652  97.412  8.0834  106.369 8.8394  98.634  4.0976 103.062 4.2884 -4.428230      5.931330  
1 1 1 -2  5   7  o 159.771 4.7038 254.777 14.978  243.026 20.187  269.169 22.340  155.702 6.4824 163.841 6.8177 -8.139252      9.407600  
1 1 1 -2  5   8  o 111.907 3.2919 125.082 7.3532  120.688 10.026  130.197 10.817  109.788 4.5660 114.026 4.7433 -4.237511      6.583874  
1 1 1 -2  5   9  o 214.307 7.8627 452.718 30.727  437.360 36.316  491.413 57.645  208.482 8.7096 220.132 13.093 -11.64966      15.72545  
1 1 1 -2  5   10 o 75.523  3.1610 55.086  4.6393  49.028  5.7919  65.930  7.7492  69.953  4.1399 81.094  4.7779 -11.14076      6.321937  
1 1 1 -2  5   11 o 226.576 6.7378 517.875 30.417  493.353 40.930  548.124 45.458  220.695 9.2729 232.457 9.7777 -11.76251      13.47551  
1 1 1 -2  5   12 o 84.423  2.5088 71.348  4.2298  69.448  5.7984  73.509  6.1838  83.227  3.4835 85.618  3.6113 -2.390297      5.017560  
1 1 1 -2  5   13 o 54.172  1.6112 29.240  1.7388  27.828  2.3378  30.989  2.6014  52.717  2.2173 55.626  2.3383 -2.908878      3.222407  
1 1 1 -2  5   14 o 115.910 3.4387 135.132 7.9532  130.191 10.815  140.951 11.736  113.630 4.7589 118.189 4.9650 -4.558983      6.877390  
1 1 1 -2  5   15 o 240.709 7.4176 606.394 35.595  580.329 48.086  637.986 52.940  235.307 10.218 246.111 10.755 -10.80333      14.83513  
1 1 1 -2  5   16 o 144.979 4.3876 214.602 12.721  213.968 17.859  215.255 18.124  144.779 6.1677 145.178 6.2420 -0.3989410     8.775123  
1 1 1 -2  5   17 o 182.694 5.5595 343.393 20.200  324.192 26.914  368.163 30.568  177.096 7.5987 188.292 8.1173 -11.19588      11.11895  
1 1 1 -2  5   18 o 52.970  1.6148 27.262  1.6623  24.595  2.0779  32.005  2.7707  49.505  2.0986 56.436  2.4547 -6.930653      3.229543  
1 1 1 -2  5   19 o 42.167  1.8450 17.196  1.4964  15.490  1.8411  20.517  2.5688  39.239  2.3460 45.095  2.8482 -5.855465      3.689986  
1 1 1 -2  5   20 o 16.881  1.7129 3.5532  0.4058  3.9636  0.4574  2.0363  0.8794  19.886  1.1501 13.876  3.2269 6.010547       3.425756  
1 1 1 -2  5   21 o 25.066  1.0037 6.1513  0.4708  5.8716  0.5668  6.7741  0.8457  24.190  1.1715 25.942  1.6301 -1.751368      2.007356  
1 1 1 -2  5   22 o 5.4955  1.2284 0.2874  0.2058  0.5428  0.2186  -1.7113 0.6115  7.1985  1.5621 3.7924  1.8962 3.406167       2.456749  
1 1 1 -2  5   23 o 31.060  1.0949 9.6266  0.6618  9.2170  0.8359  10.314  1.0832  30.223  1.3829 31.898  1.6978 -1.675722      2.189754  
1 1 1 -2  5   24 o 40.423  1.6349 17.127  1.2326  17.567  1.5077  16.241  2.1404  41.474  1.8176 39.373  2.7181 2.101261       3.269877  
1 1 1 -2  5   25 o 14.931  1.9736 2.1275  0.5546  1.3546  0.6755  3.7257  0.9714  11.056  2.9851 18.807  2.5825 -7.751098      3.947190  
1 1 1 -2  5   26 o 12.311  1.3425 1.5968  0.2517  1.6000  0.2808  1.5834  0.5679  12.573  1.1167 12.049  2.4417 0.5241966      2.684947  
1 1 1 -2  5   27 o 13.971  2.0648 0.0000  0.0000  ?       ?       2.0693  0.5770  ?       ?      13.971  2.0648 ?              ?         
1 1 1 -2  5   28 o 14.960  1.3904 2.8291  0.3318  3.6159  0.4137  1.4102  0.5555  18.825  1.0987 11.095  2.5546 7.730506       2.780833  
1 1 1 -2  5   29 f 19.778  0.9799 4.1096  0.3714  4.0943  0.4640  4.1370  0.6197  19.869  1.1677 19.686  1.5740 0.1825428      1.959830  
1 1 1 -2  5   30 o 7.0308  1.8617 0.5673  0.2660  0.5673  0.2660  ?       ?       7.0308  1.8617 ?       ?      ?              ?         
1 1 1 -2  5   31 o 5.5896  1.4665 -0.1887 0.2252  -0.4933 0.2538  0.9384  0.4881  2.6891  1.3244 8.4900  2.6169 -5.800948      2.932908  
1 1 1 -2  5   32 o 3.2225  1.5341 -0.2609 0.2698  -0.2609 0.2698  ?       ?       3.2225  1.5341 ?       ?      ?              ?         
1 1 1 -2  5   33 o 3.5047  1.6637 -0.2671 0.3153  -0.2671 0.3153  ?       ?       3.5047  1.6637 ?       ?      ?              ?         
1 1 1 -2  6   1  o 125.256 5.2262 157.761 13.087  155.225 18.209  160.470 18.822  124.222 7.3293 126.290 7.4520 -2.068359      10.45231  
1 1 1 -2  6   2  o 263.534 7.8537 706.065 41.394  705.826 58.479  706.305 58.602  263.493 11.097 263.575 11.117 -0.8178711E-01 15.70742  
1 1 1 -2  6   3  o 208.990 6.1999 441.084 25.887  429.483 35.631  454.053 37.673  206.117 8.6434 211.864 8.8908 -5.747314      12.39981  
1 1 1 -2  6   4  o 108.552 4.5235 118.097 9.8207  118.097 9.8207  ?       ?       108.552 4.5235 ?       ?      ?              ?         
1 1 1 -2  6   5  o 123.336 3.6425 150.780 8.9126  140.370 11.738  164.953 13.696  118.371 4.9581 128.300 5.3375 -9.928772      7.285025  
1 1 1 -2  6   6  o 130.400 5.4418 170.335 14.192  170.335 14.192  ?       ?       130.400 5.4418 ?       ?      ?              ?         
1 1 1 -2  6   7  o 117.757 3.4640 138.140 8.1246  131.355 10.910  146.589 12.174  114.532 4.7627 120.982 5.0312 -6.449829      6.927959  
1 1 1 -2  6   8  o 254.751 10.756 659.836 54.744  642.604 75.378  679.071 79.638  251.299 14.998 258.203 15.422 -6.904266      21.51172  
1 1 1 -2  6   9  o 450.334 17.334 2141.31 145.029 2203.33 258.333 2112.77 175.253 450.024 28.702 450.644 19.445 -0.6197205     34.66851  
1 1 1 -2  6   10 o 286.583 8.5812 834.320 49.018  796.418 66.124  880.554 73.032  279.532 11.828 293.634 12.436 -14.10239      17.16240  
1 1 1 -2  6   11 o 77.240  2.2786 59.464  3.5052  56.532  4.7052  63.121  5.2545  75.116  3.1319 79.364  3.3104 -4.248253      4.557170  
1 1 1 -2  6   12 o 247.590 9.5149 610.864 41.626  578.689 48.111  706.663 83.018  237.546 10.127 257.635 16.112 -20.08960      19.02980  
1 1 1 -2  6   13 o 162.296 4.8387 266.968 15.675  257.570 21.371  277.911 23.060  159.262 6.7094 165.330 6.9740 -6.068069      9.677399  
1 1 1 -2  6   14 o 183.796 5.5367 344.012 20.238  324.732 26.959  368.905 30.634  178.088 7.5691 189.505 8.0826 -11.41649      11.07335  
1 1 1 -2  6   15 o 215.551 8.4923 482.212 32.760  461.307 38.281  539.417 63.325  210.315 9.1009 220.787 14.341 -10.47231      16.98469  
1 1 1 -2  6   16 o 136.490 4.1038 188.319 11.121  176.522 14.702  204.100 17.004  131.639 5.5841 141.342 6.0151 -9.702316      8.207529  
1 1 1 -2  6   17 o 151.607 4.5844 234.730 13.834  222.383 18.508  250.362 20.825  147.239 6.2850 155.976 6.6757 -8.736984      9.168751  
1 1 1 -2  6   18 o 40.567  1.7953 16.550  1.4552  17.588  2.0847  15.563  2.0323  41.812  2.4930 39.322  2.5842 2.489441       3.590675  
1 1 1 -2  6   19 o 43.547  1.3831 19.007  1.1963  18.604  1.5933  19.528  1.8113  43.031  1.8513 44.062  2.0554 -1.031334      2.766256  
1 1 1 -2  6   20 o 26.476  1.0734 7.0149  0.5380  6.9580  0.6605  7.1271  0.9275  26.336  1.2540 26.615  1.7425 -0.2789021     2.146803  
1 1 1 -2  6   21 o 13.613  1.3845 1.9091  0.2673  1.9123  0.2922  1.8926  0.6621  13.806  1.0581 13.419  2.5588 0.3872290      2.768968  
1 1 1 -2  6   22 o 12.615  1.4300 1.5968  0.2623  1.5720  0.2872  1.7213  0.6438  12.505  1.1484 12.725  2.6192 -0.2198877     2.859913  
1 1 1 -2  6   23 o 15.807  1.9155 2.1371  0.5416  1.4207  0.6285  4.2034  1.0674  11.474  2.7669 20.141  2.6497 -8.667474      3.831032  
1 1 1 -2  6   24 o 18.577  2.0495 3.5482  0.7614  3.5482  0.7614  ?       ?       18.577  2.0495 ?       ?      ?              ?         
1 1 1 -2  6   25 o 26.344  1.0542 7.0501  0.5475  8.7563  0.8014  5.5566  0.7498  29.365  1.3645 23.324  1.6073 6.041365       2.108391  
1 1 1 -2  6   26 o 19.043  1.1122 3.6780  0.4236  3.6780  0.4236  ?       ?       19.043  1.1122 ?       ?      ?              ?         
1 1 1 -2  6   27 o 18.098  1.3112 3.7496  0.4018  5.6083  0.5629  1.8183  0.5738  23.412  1.2021 12.783  2.3305 10.62865       2.622312  
1 1 1 -2  6   28 o 3.8452  1.9083 0.0000  0.0000  ?       ?       -1.1736 0.5578  ?       ?      3.8452  1.9083 ?              ?         
1 1 1 -2  6   29 o 6.2773  1.4749 -0.1598 0.2409  -0.5265 0.2721  1.1688  0.5179  2.8072  1.3828 9.7473  2.6057 -6.940089      2.949857  
1 1 1 -2  6   30 o 3.3373  1.1796 -0.5875 0.2275  -0.5791 0.2558  -0.6190 0.4979  2.5822  1.2829 4.0924  1.9799 -1.510193      2.359206  
1 1 1 -2  6   31 o 4.3419  1.4369 -0.2154 0.2446  -0.2857 0.2750  0.0502  0.5347  3.2447  1.5465 5.4392  2.4222 -2.194441      2.873826  
1 1 1 -2  6   32 o 4.6257  1.5755 -0.6451 0.2971  -0.8762 0.3292  0.3693  0.6899  2.7239  1.3706 6.5275  2.8374 -3.803646      3.151051  
1 1 1 -2  7   1  o 189.825 5.6126 363.419 21.305  359.826 29.825  367.164 30.445  188.876 7.8954 190.774 7.9793 -1.898758      11.22523  
1 1 1 -2  7   3  o 179.599 5.2940 324.060 19.015  321.877 26.720  326.300 27.066  178.989 7.4641 180.209 7.5097 -1.220276      10.58808  
1 1 1 -2  7   4  o 75.514  2.2609 56.995  3.4122  58.768  4.9418  55.380  4.7171  76.634  3.2243 74.393  3.1704 2.241333       4.521895  
1 1 1 -2  7   5  o 182.734 7.6343 335.912 27.886  329.249 38.677  343.126 40.242  180.860 10.693 184.609 10.899 -3.748505      15.26853  
1 1 1 -2  7   6  o 124.866 5.2042 154.220 12.852  142.559 16.741  170.958 20.057  119.217 7.0211 130.514 7.6837 -11.29661      10.40845  
1 1 1 -2  7   7  o 216.613 6.3982 469.874 27.606  447.581 37.089  497.566 41.338  210.920 8.7922 222.306 9.2974 -11.38632      12.79632  
1 1 1 -2  7   8  o 218.588 6.4677 480.880 28.222  464.377 38.522  500.001 41.466  214.585 8.9759 222.591 9.3143 -8.006653      12.93535  
1 1 1 -2  7   9  o 96.080  4.0052 0.0000  0.0000  ?       ?       92.511  7.6964  ?       ?      96.080  4.0052 ?              ?         
1 1 1 -2  7   10 o 135.640 4.0061 184.153 10.825  175.275 14.554  195.147 16.195  132.021 5.5121 139.260 5.8147 -7.239304      8.012150  
1 1 1 -2  7   11 o 176.516 5.2609 314.321 18.507  300.263 24.947  331.529 27.600  172.205 7.2434 180.826 7.6315 -8.620773      10.52173  
1 1 1 -2  7   12 o 91.528  3.8271 84.164  7.0058  84.164  7.0058  ?       ?       91.528  3.8271 ?       ?      ?              ?         
1 1 1 -2  7   13 o 218.197 6.6366 489.008 28.796  462.049 38.344  523.876 43.608  211.594 9.0608 224.799 9.6994 -13.20432      13.27318  
1 1 1 -2  7   14 o 55.279  1.6620 30.530  1.8319  29.317  2.4776  31.994  2.7207  54.075  2.2909 56.482  2.4084 -2.407284      3.323981  
1 1 1 -2  7   15 o 90.366  2.6803 82.052  4.8313  78.728  6.5519  86.015  7.1526  88.383  3.7065 92.350  3.8726 -3.966873      5.360518  
1 1 1 -2  7   16 o 79.720  3.3679 63.889  5.3351  60.243  7.0795  68.682  8.1163  77.145  4.5885 82.294  4.9313 -5.149155      6.735821  
1 1 1 -2  7   17 o 116.685 4.4324 134.393 9.1576  127.430 10.593  154.983 18.217  111.802 4.7375 121.567 7.4926 -9.765633      8.864762  
1 1 1 -2  7   18 o 28.029  1.0844 7.5127  0.5661  6.9402  0.6746  8.8752  1.0407  26.319  1.2816 29.739  1.7498 -3.419693      2.168886  
1 1 1 -2  7   19 o 37.835  1.6602 14.385  1.2562  14.385  1.2562  ?       ?       37.835  1.6602 ?       ?      ?              ?         
1 1 1 -2  7   20 o 21.882  1.8840 0.0000  0.0000  ?       ?       4.8318  0.8245  ?       ?      21.882  1.8840 ?              ?         
1 1 1 -2  7   21 o 48.772  1.9312 24.257  1.7174  24.048  2.0436  24.760  3.1691  48.668  2.0995 48.877  3.2419 -0.2090759     3.862329  
1 1 1 -2  7   22 f 24.768  1.9073 6.3988  0.8863  9.4717  1.3118  3.8185  1.2021  30.441  2.1547 19.095  3.1477 11.34587       3.814596  
1 1 1 -2  7   23 o 25.984  1.0887 6.8475  0.5467  6.8259  0.6894  6.8842  0.8974  25.979  1.3268 25.988  1.7265 -0.9515762E-02 2.177404  
1 1 1 -2  7   25 o 18.300  1.0026 3.2297  0.3241  3.0365  0.3735  3.8179  0.6517  17.328  1.0778 19.272  1.6908 -1.944885      2.005112  
1 1 1 -2  7   26 o 24.845  1.2903 6.7388  0.6099  8.2541  0.8193  4.8560  0.9133  28.321  1.4465 21.368  2.1370 6.952612       2.580535  
1 1 1 -2  7   27 o 12.296  1.4961 2.0103  0.2883  2.3754  0.3368  1.0088  0.5577  15.259  1.1035 9.3321  2.7814 5.927046       2.992295  
1 1 1 -2  7   29 o 5.7824  1.6323 0.0142  0.2379  -0.1535 0.2618  0.8084  0.5697  3.5121  1.6150 8.0526  2.8371 -4.540463      3.264592  
1 1 1 -2  7   30 o 4.2047  1.3946 -0.2380 0.2834  0.0064  0.3088  -1.5450 0.7141  4.2913  1.8816 4.1181  2.0590 0.1732635      2.789253  
1 1 1 -2  7   31 o 5.7416  2.6098 0.0000  0.0000  ?       ?       0.0711  0.6548  ?       ?      5.7416  2.6098 ?              ?         
1 1 1 -2  7   32 o 2.4927  1.2543 -0.7337 0.2767  -0.7337 0.2767  ?       ?       2.4927  1.2543 ?       ?      ?              ?         
1 1 1 -2  8   2  o 155.020 6.4720 239.057 19.898  260.914 30.618  223.076 26.180  161.056 9.5052 148.984 8.7862 12.07225       12.94398  
1 1 1 -2  8   3  o 188.990 7.8959 358.878 29.787  346.191 40.630  373.622 43.800  185.414 10.957 192.567 11.373 -7.153793      15.79190  
1 1 1 -2  8   4  o 114.841 4.8000 132.060 11.025  132.060 11.025  ?       ?       114.841 4.8000 ?       ?      ?              ?         
1 1 1 -2  8   5  o 454.679 13.668 2118.43 124.291 2112.80 175.252 2124.12 176.301 454.090 19.297 455.268 19.362 -1.178131      27.33639  
1 1 1 -2  8   6  o 200.123 5.9110 402.816 23.656  399.984 33.192  405.739 33.725  199.413 8.3224 200.832 8.3963 -1.418961      11.82204  
1 1 1 -2  8   7  o 473.684 14.530 2341.00 137.392 2260.10 187.486 2434.85 201.920 465.266 20.148 482.102 20.942 -16.83612      29.06038  
1 1 1 -2  8   8  o 145.835 4.3103 213.736 12.571  213.139 17.701  214.345 17.857  145.632 6.0774 146.039 6.1139 -0.4071655     8.620534  
1 1 1 -2  8   9  o 112.280 4.0159 128.759 8.7455  118.194 13.877  135.720 11.264  108.311 6.4060 116.249 4.8448 -7.938698      8.031740  
1 1 1 -2  8   10 o 127.535 3.7801 162.845 9.5988  154.821 12.865  172.921 14.416  124.035 5.1861 131.034 5.5010 -6.998734      7.560225  
1 1 1 -2  8   11 o 82.998  2.4613 69.022  4.0800  67.023  5.5953  71.291  5.9621  81.723  3.4233 84.274  3.5374 -2.551422      4.922613  
1 1 1 -2  8   12 o 153.427 4.5963 238.170 14.058  227.652 18.982  250.945 20.921  149.751 6.3380 157.104 6.6583 -7.352997      9.192604  
1 1 1 -2  8   13 o 143.691 4.3063 208.747 12.310  197.922 16.426  222.616 18.592  139.551 5.8853 147.832 6.2882 -8.281494      8.612643  
1 1 1 -2  8   14 o 91.388  3.8692 83.043  6.9475  75.685  8.8827  94.636  11.150  86.373  5.1420 96.402  5.7830 -10.02834      7.738426  
1 1 1 -2  8   15 o 34.220  1.5366 10.939  0.9819  9.6734  1.1666  14.014  1.8185  31.070  1.8774 37.370  2.4331 -6.300364      3.073185  
1 1 1 -2  8   16 o 153.455 4.6668 240.734 14.198  224.470 18.661  263.094 21.880  147.571 6.3226 159.338 6.8660 -11.76697      9.333673  
1 1 1 -2  8   17 o 25.969  1.2820 6.7553  0.6658  6.7553  0.6658  ?       ?       25.969  1.2820 ?       ?      ?              ?         
1 1 1 -2  8   18 o 57.526  1.7567 33.262  2.0112  31.964  2.6928  34.898  3.0245  56.283  2.3922 58.769  2.5732 -2.485405      3.513404  
1 1 1 -2  8   19 o 12.080  1.1263 1.4634  0.2721  1.4634  0.2721  ?       ?       12.080  1.1263 ?       ?      ?              ?         
1 1 1 -2  8   20 o 70.006  3.1588 51.583  4.4004  55.910  6.6415  48.197  5.8750  72.501  4.5803 67.512  4.3511 4.988846       6.317504  
1 1 1 -2  8   21 f 19.246  1.1483 4.0018  0.3993  4.4593  0.4893  3.0903  0.6907  21.057  1.1619 17.434  1.9809 3.622395       2.296523  
1 1 1 -2  8   22 o 46.309  1.4700 21.870  1.3538  21.193  1.8091  22.732  2.0409  45.544  1.9861 47.073  2.1678 -1.529030      2.940055  
1 1 1 -2  8   23 o 25.340  1.3762 6.5046  0.6974  6.5046  0.6974  ?       ?       25.340  1.3762 ?       ?      ?              ?         
1 1 1 -2  8   24 o 28.452  1.6750 0.0000  0.0000  ?       ?       8.2915  0.9531  ?       ?      28.452  1.6750 ?              ?         
1 1 1 -2  8   25 o 4.1069  1.7308 0.0303  0.2430  0.0303  0.2430  ?       ?       4.1069  1.7308 ?       ?      ?              ?         
1 1 1 -2  8   26 o 26.057  1.4344 7.1845  0.6158  7.1448  0.6975  7.3248  1.3110  26.360  1.3231 25.753  2.5454 0.6075363      2.868729  
1 1 1 -2  8   27 o 8.4519  1.7084 0.7846  0.2787  0.7846  0.2787  ?       ?       8.4519  1.7084 ?       ?      ?              ?         
1 1 1 -2  8   28 o 3.4304  1.1945 -0.6224 0.2661  -0.3703 0.3018  -1.5009 0.5634  3.3190  1.5910 3.5418  1.7821 -0.2227533     2.388985  
1 1 1 -2  8   29 o 7.7741  1.7536 0.7795  0.2905  0.8471  0.3196  0.4588  0.6963  8.5563  1.9159 6.9920  2.9376 1.564348       3.507137  
1 1 1 -2  8   30 f 8.3538  1.3103 0.0243  0.2604  -0.4890 0.2891  2.2325  0.5997  2.9656  1.4515 13.742  2.1818 -10.77644      2.620553  
1 1 1 -2  8   31 o 9.5938  2.7772 0.0000  0.0000  ?       ?       1.2665  0.5634  ?       ?      9.5938  2.7772 ?              ?         
1 1 1 -2  8   32 o 4.9741  1.9390 0.2532  0.2782  0.2532  0.2782  ?       ?       4.9741  1.9390 ?       ?      ?              ?         
1 1 1 -2  9   1  o 419.143 12.522 1787.86 104.949 1767.97 146.674 1808.74 150.229 416.801 17.595 421.484 17.821 -4.683350      25.04386  
1 1 1 -2  9   2  o 75.235  2.2381 56.578  3.3654  55.069  4.6568  58.227  4.8691  74.187  3.1386 76.284  3.1914 -2.097229      4.476140  
1 1 1 -2  9   3  o 388.975 11.625 1539.18 90.427  1528.19 126.984 1550.48 128.803 387.591 16.381 390.359 16.498 -2.768280      23.24921  
1 1 1 -2  9   4  o 243.959 7.2261 598.915 35.212  618.741 51.407  581.391 48.329  247.727 10.376 240.192 10.061 7.534653       14.45228  
1 1 1 -2  9   5  o 153.710 4.5419 236.926 13.949  231.290 19.230  243.186 20.265  151.790 6.3345 155.629 6.5108 -3.838043      9.083882  
1 1 1 -2  9   6  o 127.750 3.7625 163.636 9.6088  160.653 13.344  166.849 13.848  126.546 5.2725 128.955 5.3691 -2.409721      7.525095  
1 1 1 -2  9   7  o 319.201 9.6202 1045.05 61.380  1023.44 85.084  1068.51 88.635  315.844 13.469 322.559 13.739 -6.714844      19.24033  
1 1 1 -2  9   8  o 50.924  1.5352 25.815  1.5576  24.417  2.0950  27.543  2.3292  49.392  2.1208 52.456  2.2202 -3.064289      3.070338  
1 1 1 -2  9   9  o 183.598 5.4610 340.850 20.007  327.891 27.206  356.112 29.523  179.861 7.5631 187.334 7.8798 -7.473038      10.92205  
1 1 1 -2  9   10 f 157.778 4.6925 252.214 14.806  249.872 20.756  254.640 21.126  157.041 6.6084 158.515 6.6639 -1.473862      9.384980  
1 1 1 -2  9   11 o 112.360 3.3317 127.094 7.4771  123.580 10.263  131.070 10.916  110.723 4.6345 113.998 4.7877 -3.275375      6.663349  
1 1 1 -2  9   12 o 156.159 6.7629 248.368 20.736  225.738 26.471  284.311 33.361  147.541 8.9706 164.777 10.123 -17.23666      13.52573  
1 1 1 -2  9   13 o 117.836 5.0303 140.177 11.691  128.763 15.103  157.242 18.467  112.116 6.7355 123.556 7.4732 -11.44066      10.06062  
1 1 1 -2  9   14 o 114.749 3.4241 132.673 7.8187  125.597 10.446  141.687 11.790  111.341 4.6911 118.157 4.9891 -6.816589      6.848138  
1 1 1 -2  9   15 o 83.643  2.4887 70.168  4.1451  66.588  5.5587  74.652  6.2213  81.273  3.4197 86.013  3.6165 -4.739494      4.977316  
1 1 1 -2  9   16 o 40.546  1.2531 16.235  1.0052  14.857  1.3097  18.210  1.5680  38.490  1.7014 42.602  1.8402 -4.111950      2.506229  
1 1 1 -2  9   17 o 65.022  1.9480 42.312  2.5145  39.601  3.3215  45.953  3.8487  62.630  2.6517 67.415  2.8544 -4.785332      3.896073  
1 1 1 -2  9   18 f 47.301  2.0591 22.744  1.9475  22.098  2.7382  23.405  2.7705  46.615  2.9371 47.987  2.8867 -1.372330      4.118171  
1 1 1 -2  9   19 o 19.329  2.1872 3.7862  0.8455  3.7862  0.8455  ?       ?       19.329  2.1872 ?       ?      ?              ?         
1 1 1 -2  9   20 o 25.740  1.0759 6.6750  0.5332  6.6520  0.6686  6.7153  0.8837  25.709  1.3002 25.771  1.7145 -0.6160355E-01 2.151747  
1 1 1 -2  9   21 o 23.971  1.7300 0.0000  0.0000  ?       ?       5.8293  0.8294  ?       ?      23.971  1.7300 ?              ?         
1 1 1 -2  9   22 o 18.678  1.9644 0.0000  0.0000  ?       ?       3.5775  0.7338  ?       ?      18.678  1.9644 ?              ?         
1 1 1 -2  9   23 o 22.804  1.0294 5.1238  0.4366  4.8600  0.5223  5.7359  0.7954  21.922  1.1912 23.686  1.6792 -1.763569      2.058795  
1 1 1 -2  9   24 o 8.6819  1.6199 0.6587  0.2217  0.5797  0.2403  1.1103  0.5747  7.3715  1.6685 9.9923  2.7772 -2.620811      3.239871  
1 1 1 -2  9   25 f 17.904  1.1320 3.2658  0.4053  3.2658  0.4053  ?       ?       17.904  1.1320 ?       ?      ?              ?         
1 1 1 -2  9   27 o 7.0786  1.8449 0.4292  0.2695  0.3447  0.2938  0.8762  0.6758  5.7542  2.0365 8.4030  3.0769 -2.648756      3.689788  
1 1 1 -2  9   28 o 9.8783  1.5403 1.0482  0.3043  1.0482  0.3043  ?       ?       9.8783  1.5403 ?       ?      ?              ?         
1 1 1 -2  9   29 o 8.6282  1.8268 0.8590  0.3056  0.8590  0.3056  ?       ?       8.6282  1.8268 ?       ?      ?              ?         
1 1 1 -2  9   30 o 6.0379  2.5518 0.0000  0.0000  ?       ?       0.3436  0.5306  ?       ?      6.0379  2.5518 ?              ?         
1 1 1 -2  9   31 o 9.8752  3.7683 0.0000  0.0000  ?       ?       2.0767  1.0367  ?       ?      9.8752  3.7683 ?              ?         
1 1 1 -2  10  1  o 96.394  2.8687 92.688  5.5128  89.071  7.4493  97.068  8.1966  94.325  3.9488 98.463  4.1623 -4.137650      5.737380  
1 1 1 -2  10  2  o 276.166 8.2238 767.892 45.285  733.427 61.225  809.522 67.288  269.420 11.362 282.912 11.892 -13.49274      16.44765  
1 1 1 -2  10  3  o 236.855 7.0055 566.075 33.179  559.021 46.372  573.473 47.494  235.356 9.8514 238.354 9.9629 -2.998032      14.01110  
1 1 1 -2  10  4  o 141.293 4.1612 200.297 11.754  196.948 16.342  203.886 16.918  140.075 5.8335 142.511 5.9358 -2.436401      8.322423  
1 1 1 -2  10  5  o 70.010  2.0812 47.790  2.8579  42.989  3.6359  55.551  4.6229  65.534  2.7741 74.486  3.1032 -8.952614      4.162355  
1 1 1 -2  10  6  o 113.404 3.3418 128.999 7.5763  126.866 10.534  131.285 10.905  112.437 4.6844 114.371 4.7673 -1.934250      6.683607  
1 1 1 -2  10  7  o 77.598  2.2932 60.127  3.5484  57.675  4.8022  63.075  5.2663  75.865  3.1649 79.330  3.3193 -3.464188      4.586317  
1 1 1 -2  10  8  o 227.700 6.8360 529.845 31.106  517.998 42.968  542.891 45.090  225.093 9.5445 230.307 9.7891 -5.214432      13.67206  
1 1 1 -2  10  9  o 64.831  1.9279 42.102  2.4987  41.259  3.4716  43.008  3.5992  64.159  2.7055 65.503  2.7474 -1.343758      3.855851  
1 1 1 -2  10  10 o 190.521 8.3217 381.699 31.693  374.913 43.978  389.032 45.712  188.860 11.643 192.181 11.893 -3.320465      16.64343  
1 1 1 -2  10  11 o 166.783 5.0216 283.492 16.695  271.554 22.536  298.013 24.854  163.007 6.9125 170.560 7.2859 -7.553375      10.04323  
1 1 1 -2  10  12 o 68.196  2.0279 46.464  2.7548  44.126  3.7008  49.370  4.1255  66.290  2.7914 70.102  2.9425 -3.812408      4.055849  
1 1 1 -2  10  13 o 94.234  2.8012 89.440  5.2707  86.408  7.2069  92.927  7.7281  92.536  3.8941 95.933  4.0279 -3.397316      5.602499  
1 1 1 -2  10  14 o 163.447 4.9532 273.328 16.082  256.555 21.304  295.550 24.520  157.849 6.7481 169.044 7.2526 -11.19467      9.906454  
1 1 1 -2  10  15 o 23.377  1.2645 0.0000  0.0000  ?       ?       5.4731  0.5912  ?       ?      23.377  1.2645 ?              ?         
1 1 1 -2  10  16 o 53.931  2.3208 29.406  2.5002  28.052  3.4353  30.932  3.6459  52.617  3.2644 55.245  3.2997 -2.627388      4.641628  
1 1 1 -2  10  17 o 64.104  2.3901 42.248  2.9082  40.985  4.9190  42.928  3.6060  63.146  3.8949 65.062  2.7712 -1.915993      4.780120  
1 1 1 -2  10  18 o 51.065  1.5572 26.138  1.5778  24.379  2.0798  28.523  2.4217  49.086  2.1186 53.044  2.2827 -3.957642      3.114363  
1 1 1 -2  10  19 o 30.509  1.0222 9.3760  0.6237  9.4261  0.8824  9.3259  0.8818  30.591  1.4422 30.427  1.4490 0.1641903      2.044377  
1 1 1 -2  10  20 o 19.016  1.0721 0.0000  0.0000  ?       ?       3.6359  0.4077  ?       ?      19.016  1.0721 ?              ?         
1 1 1 -2  10  21 o 23.306  1.0742 5.6076  0.4851  5.9596  0.6260  5.0784  0.7675  24.284  1.2890 22.327  1.7188 1.957783       2.148436  
1 1 1 -2  10  22 o 37.369  1.2641 14.308  0.9435  15.310  1.3471  13.344  1.3219  38.676  1.7415 36.063  1.8328 2.613441       2.528267  
1 1 1 -2  10  23 o 8.9527  1.2174 1.2128  0.2739  1.8372  0.3137  -0.7936 0.5623  13.467  1.1646 4.4385  2.1382 9.028431       2.434829  
1 1 1 -2  10  24 o 9.1967  1.6070 0.8274  0.2337  0.7751  0.2551  1.1003  0.5826  8.5508  1.5488 9.8426  2.8162 -1.291805      3.213974  
1 1 1 -2  10  25 o 28.600  1.4390 8.7554  0.8186  9.0763  1.1166  8.3825  1.2037  29.278  1.9069 27.922  2.1555 1.355999       2.877929  
1 1 1 -2  10  26 o 7.8240  1.4546 0.8278  0.2634  1.0601  0.2967  -0.0356 0.5720  10.025  1.4800 5.6231  2.5047 4.401690       2.909272  
1 1 1 -2  10  27 o 10.007  1.5176 1.0631  0.3037  1.0631  0.3037  ?       ?       10.007  1.5176 ?       ?      ?              ?         
1 1 1 -2  10  28 o 10.890  1.3905 1.2633  0.3029  1.2633  0.3029  ?       ?       10.890  1.3905 ?       ?      ?              ?         
1 1 1 -2  10  29 o 3.7633  1.7009 -0.0806 0.2728  -0.0806 0.2728  ?       ?       3.7633  1.7009 ?       ?      ?              ?         
1 1 1 -2  10  30 o 8.6843  2.1255 1.1666  0.5597  1.7677  0.6880  -0.0097 0.9625  11.012  3.0302 6.3564  2.9813 4.655957       4.250947  
1 1 1 -2  11  1  o 201.804 5.9776 410.327 24.126  409.107 34.006  411.563 34.233  201.505 8.4380 202.103 8.4691 -0.5983582     11.95514  
1 1 1 -2  11  2  o 344.775 10.364 1217.61 71.437  1197.20 99.300  1239.50 102.849 341.858 14.524 347.692 14.790 -5.833282      20.72876  
1 1 1 -2  11  3  o 168.888 4.9912 286.868 16.850  281.218 23.368  292.988 24.319  167.168 6.9894 170.609 7.1271 -3.441269      9.982373  
1 1 1 -2  11  4  o 52.110  1.5537 27.095  1.6156  26.064  2.1975  28.308  2.3835  51.035  2.1529 53.184  2.2408 -2.149643      3.107480  
1 1 1 -2  11  5  o 71.136  2.1015 50.685  2.9897  50.973  4.2540  50.404  4.2025  71.335  2.9817 70.936  2.9622 0.3990555      4.202999  
1 1 1 -2  11  6  o 28.897  0.9337 8.3503  0.5392  8.4296  0.7799  8.2777  0.7462  29.028  1.3433 28.765  1.2971 0.2623138      1.867326  
1 1 1 -2  11  7  o 129.725 5.4665 170.560 14.158  164.907 19.339  177.089 20.783  127.451 7.5867 131.999 7.8723 -4.548058      10.93302  
1 1 1 -2  11  8  o 14.113  1.9751 0.0000  0.0000  ?       ?       1.9944  0.5575  ?       ?      14.113  1.9751 ?              ?         
1 1 1 -2  11  9  o 189.316 5.7153 366.557 21.595  353.584 29.417  381.718 31.801  185.788 7.9168 192.844 8.2452 -7.056015      11.43060  
1 1 1 -2  11  10 f 139.482 4.1761 197.711 11.647  195.851 16.263  199.669 16.688  138.827 5.8572 140.136 5.9543 -1.309601      8.352234  
1 1 1 -2  11  11 o 96.694  4.0608 94.328  7.8530  94.328  7.8530  ?       ?       96.694  4.0608 ?       ?      ?              ?         
1 1 1 -2  11  12 o 136.471 4.0868 189.531 11.134  183.040 15.203  197.041 16.352  134.006 5.6725 138.936 5.8847 -4.930588      8.173508  
1 1 1 -2  11  13 o 55.782  1.6862 31.063  1.8745  33.174  2.7987  29.346  2.5244  57.488  2.4342 54.077  2.3341 3.410351       3.372389  
1 1 1 -2  11  14 f 32.452  1.5561 10.420  1.0010  8.7456  1.3328  12.586  1.5159  29.503  2.2588 35.401  2.1411 -5.898207      3.112271  
1 1 1 -2  11  15 o 37.372  1.2008 13.987  0.8961  14.478  1.3127  13.560  1.2262  37.982  1.7280 36.763  1.6677 1.219204       2.401502  
1 1 1 -2  11  16 o 78.691  2.3677 63.038  3.7211  61.071  5.1010  65.276  5.4402  77.406  3.2950 79.977  3.4011 -2.571220      4.735448  
1 1 1 -2  11  17 o 23.512  0.8849 5.5555  0.4151  5.4594  0.6054  5.6408  0.5703  23.317  1.2982 23.708  1.2029 -0.3910904     1.769818  
1 1 1 -2  11  18 o 13.049  0.8221 1.6872  0.2119  1.3531  0.2837  2.1090  0.3187  11.604  1.2225 14.494  1.0996 -2.889712      1.644267  
1 1 1 -2  11  19 o 29.116  1.3671 0.0000  0.0000  ?       ?       8.5485  0.7961  ?       ?      29.116  1.3671 ?              ?         
1 1 1 -2  11  20 o 15.269  1.1137 2.3482  0.3401  2.3482  0.3401  ?       ?       15.269  1.1137 ?       ?      ?              ?         
1 1 1 -2  11  21 o 20.807  0.8075 4.3554  0.3350  4.5335  0.4968  4.2068  0.4538  21.191  1.1722 20.423  1.1109 0.7679996      1.615005  
1 1 1 -2  11  22 o 21.203  1.2887 4.5596  0.5465  4.5596  0.5465  ?       ?       21.203  1.2887 ?       ?      ?              ?         
1 1 1 -2  11  23 o 24.530  2.0950 0.0000  0.0000  ?       ?       6.3212  1.0278  ?       ?      24.530  2.0950 ?              ?         
1 1 1 -2  11  24 o 35.604  1.2820 13.145  0.9059  15.531  1.3749  11.314  1.2042  38.441  1.7884 32.767  1.8374 5.674316       2.564070  
1 1 1 -2  11  25 o 8.8875  1.6797 1.1915  0.3037  1.3600  0.3138  -1.3005 1.2070  11.443  1.3713 6.3318  3.0667 5.111392       3.359304  
1 1 1 -2  11  26 o 15.528  1.2530 2.5225  0.3891  2.5225  0.3891  ?       ?       15.528  1.2530 ?       ?      ?              ?         
1 1 1 -2  11  27 o 10.340  1.5340 1.6105  0.2955  1.9660  0.3406  0.5275  0.5944  13.672  1.2455 7.0086  2.8038 6.663809       3.068044  
1 1 1 -2  11  28 o 10.910  2.3667 2.0297  0.6659  2.5260  0.7984  0.8955  1.2070  13.605  3.0140 8.2154  3.6498 5.389964       4.733439  
1 1 1 -2  11  29 o 5.5629  1.8037 0.0212  0.4256  0.1407  0.7651  -0.0324 0.5122  6.0887  2.7835 5.0371  2.2945 1.051580       3.607300  
1 1 1 -2  11  30 o 14.283  2.0917 0.0000  0.0000  ?       ?       2.5034  0.5975  ?       ?      14.283  2.0917 ?              ?         
1 1 1 -2  12  1  o 68.557  2.0254 46.710  2.7609  44.052  3.6733  50.162  4.1856  66.334  2.7688 70.780  2.9568 -4.445534      4.050795  
1 1 1 -2  12  2  o 82.209  2.4271 67.605  3.9854  65.660  5.4700  69.807  5.8185  80.953  3.3785 83.465  3.4856 -2.511986      4.854186  
1 1 1 -2  12  3  o 308.354 13.736 1020.22 84.668  1001.22 117.468 1040.75 122.147 305.593 19.220 311.116 19.631 -5.522827      27.47277  
1 1 1 -2  12  4  o 102.364 4.2857 105.648 8.7740  105.527 12.384  105.770 12.433  102.306 6.0525 102.421 6.0693 -0.1149292     8.571432  
1 1 1 -2  12  5  o 49.186  1.4730 23.936  1.4371  22.146  1.8907  26.385  2.2116  47.035  2.0099 51.337  2.1540 -4.301022      2.946092  
1 1 1 -2  12  6  o 33.934  1.0563 11.525  0.7167  11.371  1.0181  11.676  1.0092  33.709  1.5101 34.159  1.4772 -0.4500580     2.112517  
1 1 1 -2  12  7  o 153.966 4.5906 240.633 14.133  243.325 20.229  238.065 19.754  154.792 6.5344 153.140 6.4496 1.652039       9.181251  
1 1 1 -2  12  8  f 201.705 7.6839 419.873 28.491  444.781 52.175  409.290 34.009  204.090 12.782 199.320 8.5314 4.769653       15.36788  
1 1 1 -2  12  9  f 87.131  2.5886 76.303  4.5053  74.200  6.1897  78.673  6.5703  85.865  3.6043 88.397  3.7164 -2.531998      5.177124  
1 1 1 -2  12  10 o 35.761  1.5573 0.0000  0.0000  ?       ?       12.806  1.1138  ?       ?      35.761  1.5573 ?              ?         
1 1 1 -2  12  11 o 104.944 4.4671 112.746 9.3758  112.304 13.231  113.192 13.288  104.738 6.3164 105.150 6.3185 -0.4122086     8.934200  
1 1 1 -2  12  12 o 102.109 4.3587 105.270 8.7963  96.976  11.432  117.307 13.772  97.371  5.8704 106.848 6.4446 -9.477173      8.717490  
1 1 1 -2  12  13 o 13.006  0.8203 1.7001  0.2122  1.7653  0.2888  1.6235  0.3129  13.279  1.0873 12.733  1.2287 0.5464029      1.640695  
1 1 1 -2  12  14 o 28.151  0.9514 7.8667  0.5324  7.2887  0.7071  8.6233  0.8091  26.970  1.3109 29.332  1.3792 -2.362165      1.902811  
1 1 1 -2  12  15 o 54.005  1.6288 29.417  1.7585  28.796  2.4437  30.083  2.5324  53.418  2.2873 54.591  2.3194 -1.173470      3.257537  
1 1 1 -2  12  17 o 27.017  0.9252 7.3246  0.4994  7.0576  0.6869  7.6241  0.7274  26.497  1.2962 27.537  1.3207 -1.040253      1.850493  
1 1 1 -2  12  18 o 25.702  0.9219 6.6471  0.4736  6.3267  0.6593  6.9888  0.6807  25.061  1.3154 26.343  1.2921 -1.282007      1.843797  
1 1 1 -2  12  19 o 40.843  1.7919 0.0000  0.0000  ?       ?       16.963  1.4637  ?       ?      40.843  1.7919 ?              ?         
1 1 1 -2  12  20 o 15.233  1.1498 2.3408  0.3503  2.3408  0.3503  ?       ?       15.233  1.1498 ?       ?      ?              ?         
1 1 1 -2  12  21 o 21.845  1.2113 4.5326  0.4752  4.1324  0.5504  5.7040  0.9415  20.180  1.3637 23.511  2.0023 -3.331663      2.422574  
1 1 1 -2  12  22 o 32.665  1.5371 10.931  1.0042  10.931  1.0042  ?       ?       32.665  1.5371 ?       ?      ?              ?         
1 1 1 -2  12  23 o 33.065  1.2241 11.413  0.8048  11.329  1.0805  11.518  1.2062  33.004  1.6369 33.127  1.8205 -0.1237144     2.448199  
1 1 1 -2  12  24 o 7.1790  1.5547 0.6301  0.2637  0.8065  0.2942  -0.0899 0.5944  8.6104  1.7694 5.7477  2.5569 2.862723       3.109430  
1 1 1 -2  12  26 o 17.472  2.4845 4.0110  0.7726  3.7257  0.9101  4.7471  1.4619  17.603  2.5850 17.342  4.2437 0.2610245      4.969028  
1 1 1 -2  12  28 o 18.605  1.2073 3.6748  0.4492  3.6748  0.4492  ?       ?       18.605  1.2073 ?       ?      ?              ?         
1 1 1 -2  12  29 o 3.3912  1.7104 0.0000  0.0000  ?       ?       -1.4087 0.5482  ?       ?      3.3912  1.7104 ?              ?         
1 1 1 -2  13  1  o 112.976 3.3351 127.770 7.5131  122.272 10.162  134.398 11.158  110.319 4.6057 115.633 4.8248 -5.314323      6.670197  
1 1 1 -2  13  2  o 141.336 4.1836 201.410 11.826  200.351 16.648  202.488 16.801  140.964 5.9052 141.709 5.9279 -0.7450562     8.367263  
1 1 1 -2  13  3  o 98.457  2.9062 96.761  5.6950  91.637  7.6152  103.261 8.5784  95.531  3.9857 101.383 4.2307 -5.851753      5.812445  
1 1 1 -2  13  4  o 97.220  2.8716 94.754  5.5727  91.383  7.5999  98.675  8.1957  95.364  3.9847 99.077  4.1360 -3.713417      5.743224  
1 1 1 -2  13  5  o 71.951  2.1413 51.809  3.0759  49.886  4.2009  54.031  4.5162  70.519  2.9785 73.382  3.0772 -2.863083      4.282612  
1 1 1 -2  13  6  o 113.219 3.3564 129.258 7.5976  127.230 10.578  131.421 10.920  112.309 4.7092 114.129 4.7839 -1.819107      6.712868  
1 1 1 -2  13  7  o 218.424 6.6934 495.243 29.173  476.463 39.678  517.342 43.042  214.110 9.2657 222.738 9.6620 -8.628021      13.38686  
1 1 1 -2  13  8  o 127.437 5.4617 166.585 13.865  158.372 18.637  176.767 20.751  124.040 7.5124 130.833 7.9301 -6.792870      10.92350  
1 1 1 -2  13  9  o 80.048  3.3830 64.899  5.4150  63.809  7.5685  66.043  7.7508  79.363  4.7683 80.734  4.8002 -1.370804      6.765985  
1 1 1 -2  13  10 o 37.318  1.1723 13.880  0.8700  14.568  1.3138  13.343  1.1611  38.135  1.7226 36.501  1.5904 1.633942       2.344529  
1 1 1 -2  13  11 o 62.065  1.8515 38.419  2.2853  36.135  3.0427  41.375  3.4614  59.974  2.5367 64.156  2.6976 -4.181797      3.702947  
1 1 1 -2  13  12 o 33.383  1.0686 11.114  0.7116  10.414  0.9646  11.949  1.0540  32.237  1.4961 34.529  1.5263 -2.291752      2.137264  
1 1 1 -2  13  13 o 36.487  1.6649 13.358  1.2149  13.358  1.2149  ?       ?       36.487  1.6649 ?       ?      ?              ?         
1 1 1 -2  13  14 o 87.921  2.6546 78.993  4.6575  75.947  6.3369  82.571  6.8684  86.126  3.6789 89.716  3.8279 -3.590660      5.309118  
1 1 1 -2  13  15 o 16.156  1.1240 2.6180  0.3632  2.6180  0.3632  ?       ?       16.156  1.1240 ?       ?      ?              ?         
1 1 1 -2  13  16 o 31.491  1.0227 9.9465  0.6418  10.369  0.9565  9.6003  0.8655  32.092  1.4902 30.891  1.4009 1.200575       2.045347  
1 1 1 -2  13  17 o 10.683  1.1520 1.1475  0.2461  1.1475  0.2461  ?       ?       10.683  1.1520 ?       ?      ?              ?         
1 1 1 -2  13  19 o 5.6203  1.4639 0.2764  0.2223  0.4299  0.2374  -0.8229 0.6352  6.3953  1.7872 4.8452  2.3191 1.550124       2.927848  
1 1 1 -2  13  20 o 25.854  1.3826 6.7858  0.7149  6.7858  0.7149  ?       ?       25.854  1.3826 ?       ?      ?              ?         
1 1 1 -2  13  21 o 42.579  1.9796 18.829  1.6858  18.829  1.6858  ?       ?       42.579  1.9796 ?       ?      ?              ?         
1 1 1 -2  13  24 o 16.391  2.5680 3.7922  0.7793  4.0170  0.9318  3.2691  1.4216  18.605  2.5042 14.177  4.4842 4.428739       5.136034  
1 1 1 -2  13  25 o 7.8470  1.8520 0.6962  0.2863  0.6962  0.2863  ?       ?       7.8470  1.8520 ?       ?      ?              ?         
1 1 1 -2  13  26 o 13.259  2.1023 0.0000  0.0000  ?       ?       2.0212  0.5575  ?       ?      13.259  2.1023 ?              ?         
1 1 1 -2  13  28 o 21.137  1.2732 4.7738  0.5382  4.7738  0.5382  ?       ?       21.137  1.2732 ?       ?      ?              ?         
1 1 1 -2  13  29 o 16.717  1.8178 0.0000  0.0000  ?       ?       3.2971  0.6078  ?       ?      16.717  1.8178 ?              ?         
1 1 1 -2  14  1  o 116.613 3.4525 136.798 8.0449  133.316 11.098  140.655 11.679  115.061 4.8224 118.165 4.9419 -3.104034      6.904933  
1 1 1 -2  14  2  o 60.013  1.7826 35.997  2.1357  34.604  2.9150  37.612  3.1378  58.764  2.4803 61.261  2.5611 -2.496693      3.565217  
1 1 1 -2  14  3  o 115.825 3.4330 135.229 7.9488  132.869 11.038  137.771 11.456  114.785 4.8083 116.864 4.9014 -2.079163      6.866091  
1 1 1 -2  14  4  o 190.237 5.7322 370.923 21.793  362.224 30.123  380.477 31.568  187.954 8.0133 192.520 8.1987 -4.565948      11.46433  
1 1 1 -2  14  5  o 49.542  2.1127 24.630  2.0910  24.889  3.0375  24.397  2.8826  49.785  3.0507 49.299  2.9236 0.4862862      4.225415  
1 1 1 -2  14  6  o 113.085 4.8058 130.660 10.856  126.827 14.917  134.975 15.829  111.362 6.6977 114.808 6.8937 -3.446243      9.611601  
1 1 1 -2  14  7  o 197.771 6.0343 406.729 23.867  409.464 33.972  404.064 33.539  198.403 8.5613 197.139 8.5064 1.263977       12.06869  
1 1 1 -2  14  8  o 125.982 3.7708 161.029 9.4835  167.690 13.931  155.276 12.946  128.366 5.4263 123.597 5.2373 4.769394       7.541523  
1 1 1 -2  14  10 o 131.840 3.9713 178.039 10.463  173.807 14.443  182.711 15.177  130.234 5.5452 133.445 5.6865 -3.210876      7.942630  
1 1 1 -2  14  11 o 6.3872  1.7034 0.4235  0.2217  0.4235  0.2217  ?       ?       6.3872  1.7034 ?       ?      ?              ?         
1 1 1 -2  14  12 o 53.521  1.6134 28.798  1.7254  27.913  2.3784  29.781  2.5068  52.658  2.2583 54.384  2.3047 -1.725266      3.226743  
1 1 1 -2  14  13 o 56.007  1.6929 31.330  1.8805  29.041  2.4737  34.464  2.8944  53.632  2.3062 58.382  2.4789 -4.750038      3.385754  
1 1 1 -2  14  15 o 27.503  0.9424 7.6089  0.5178  7.5461  0.7486  7.6664  0.7169  27.391  1.3666 27.616  1.2980 -0.2253342     1.884747  
1 1 1 -2  14  16 o 14.463  1.1581 2.1033  0.3350  2.1033  0.3350  ?       ?       14.463  1.1581 ?       ?      ?              ?         
1 1 1 -2  14  17 o 13.792  1.4081 1.9717  0.2956  1.9742  0.3294  1.9613  0.6696  14.002  1.1763 13.581  2.5588 0.4212856      2.816173  
1 1 1 -2  14  18 o 15.440  1.0637 2.4017  0.3285  2.4017  0.3285  ?       ?       15.440  1.0637 ?       ?      ?              ?         
1 1 1 -2  14  19 o 9.8956  1.2783 0.9920  0.2530  0.9920  0.2530  ?       ?       9.8956  1.2783 ?       ?      ?              ?         
1 1 1 -2  14  20 o 43.253  1.3763 19.338  1.1868  20.149  1.7625  18.665  1.6053  44.036  2.0012 42.471  1.8899 1.565605       2.752535  
1 1 1 -2  14  21 o 16.146  1.1679 2.6539  0.3771  2.6539  0.3771  ?       ?       16.146  1.1679 ?       ?      ?              ?         
1 1 1 -2  14  22 o 25.892  1.5187 6.8933  0.7065  7.9468  1.3667  6.5091  0.8253  26.816  2.5482 24.967  1.6529 1.849268       3.037350  
1 1 1 -2  14  24 o 8.4266  3.7661 0.0000  0.0000  ?       ?       0.5667  1.3030  ?       ?      8.4266  3.7661 ?              ?         
1 1 1 -2  14  25 f 17.031  1.3209 3.5017  0.3863  4.7517  0.5204  1.9667  0.5766  21.272  1.2232 12.790  2.3415 8.481981       2.641710  
1 1 1 -2  14  27 o 18.779  1.3771 3.8256  0.5172  3.8256  0.5172  ?       ?       18.779  1.3771 ?       ?      ?              ?         
1 1 1 -2  14  28 o 8.5620  1.8106 0.8791  0.3005  0.8791  0.3005  ?       ?       8.5620  1.8106 ?       ?      ?              ?         
1 1 1 -2  15  1  o 69.407  2.9144 48.495  4.0454  48.585  5.7548  48.407  5.6878  69.468  4.1420 69.346  4.1011 0.1224289      5.828817  
1 1 1 -2  15  2  o 53.488  2.2680 28.283  2.3926  31.384  3.7766  26.204  3.0924  55.885  3.3789 51.090  3.0264 4.794891       4.536057  
1 1 1 -2  15  3  o 71.356  2.1110 51.092  3.0109  50.021  4.1745  52.252  4.3469  70.581  2.9572 72.132  3.0132 -1.551003      4.221916  
1 1 1 -2  15  4  o 119.127 3.5461 143.736 8.4486  143.830 11.976  143.644 11.920  119.162 5.0252 119.091 5.0046 0.7089233E-01  7.092154  
1 1 1 -2  15  5  f 73.121  2.1768 53.281  3.1616  50.036  4.1869  57.585  4.8225  70.567  2.9666 75.675  3.1863 -5.108055      4.353511  
1 1 1 -2  15  6  o 178.922 5.4324 331.354 19.439  333.046 27.630  329.695 27.353  179.359 7.7025 178.486 7.6625 0.8731384      10.86474  
1 1 1 -2  15  7  o 174.533 6.6649 315.567 21.406  332.718 39.073  308.212 25.587  176.231 11.086 172.834 7.4023 3.397308       13.32983  
1 1 1 -2  15  8  o 99.497  2.9631 99.978  5.8867  96.581  8.0507  103.881 8.6296  97.704  4.1199 101.289 4.2599 -3.584839      5.926235  
1 1 1 -2  15  9  f 87.506  2.6133 77.492  4.5724  76.323  6.3767  78.728  6.5598  86.834  3.6718 88.177  3.7196 -1.343315      5.226641  
1 1 1 -2  15  11 o 69.648  2.0916 48.993  2.9075  46.997  3.9600  51.327  4.2826  68.130  2.9062 71.167  3.0088 -3.037239      4.183201  
1 1 1 -2  15  12 o 37.273  1.7183 13.972  1.2809  13.972  1.2809  ?       ?       37.273  1.7183 ?       ?      ?              ?         
1 1 1 -2  15  14 o 14.275  1.2149 2.1450  0.2927  2.2291  0.3377  1.8911  0.5868  14.899  1.1333 13.650  2.1493 1.249274       2.429835  
1 1 1 -2  15  15 o 17.229  1.1360 0.0000  0.0000  ?       ?       2.9847  0.3914  ?       ?      17.229  1.1360 ?              ?         
1 1 1 -2  15  16 o 18.468  1.1526 0.0000  0.0000  ?       ?       3.4337  0.4257  ?       ?      18.468  1.1526 ?              ?         
1 1 1 -2  15  17 o 10.731  0.9403 1.0921  0.1837  0.6586  0.2305  1.8465  0.3041  7.9300  1.5080 13.532  1.1237 -5.602368      1.880648  
1 1 1 -2  15  18 o 30.089  1.0369 9.0433  0.6115  10.028  0.9859  8.4278  0.7796  31.357  1.5720 28.820  1.3526 2.537003       2.073775  
1 1 1 -2  15  19 f 25.921  1.0730 6.9128  0.5522  7.3890  0.7554  6.3663  0.8092  26.927  1.4027 24.914  1.6240 2.012098       2.145900  
1 1 1 -2  15  20 o 30.132  1.6381 9.8184  0.9732  8.5277  1.4272  10.940  1.3304  28.060  2.5431 32.205  2.0655 -4.145060      3.276248  
1 1 1 -2  15  22 o 6.2417  1.2189 0.3846  0.1772  0.1085  0.2382  0.7263  0.2650  4.3520  1.7609 8.1314  1.6860 -3.779398      2.437887  
1 1 1 -2  15  23 o 11.529  0.9098 1.3924  0.2097  1.3346  0.2949  1.4515  0.2982  11.278  1.3072 11.779  1.2659 -0.5003872     1.819664  
1 1 1 -2  15  24 o 13.338  1.2931 1.8783  0.3449  1.8783  0.3449  ?       ?       13.338  1.2931 ?       ?      ?              ?         
1 1 1 -2  15  25 o 16.158  1.8743 0.0000  0.0000  ?       ?       2.9545  0.6057  ?       ?      16.158  1.8743 ?              ?         
1 1 1 -2  15  26 o 5.9132  2.5449 0.0000  0.0000  ?       ?       0.2983  0.5446  ?       ?      5.9132  2.5449 ?              ?         
1 1 1 -2  15  27 o 12.355  1.4395 1.7760  0.3014  1.6781  0.3487  2.0654  0.5996  12.320  1.4152 12.391  2.5072 -0.7104683E-01 2.879030  
1 1 1 -2  16  1  o 121.088 3.6076 148.555 8.7355  149.957 12.479  147.209 12.232  121.640 5.1296 120.537 5.0741 1.102509       7.215213  
1 1 1 -2  16  2  f 47.109  1.4139 22.240  1.3321  21.991  1.8811  22.490  1.8866  46.844  2.0078 47.374  1.9912 -0.5300827     2.827740  
1 1 1 -2  16  3  f 134.817 4.0295 185.095 10.865  185.028 15.367  185.162 15.364  134.792 5.7002 134.842 5.6969 -0.5015564E-01 8.058968  
1 1 1 -2  16  4  o 41.383  1.7558 0.0000  0.0000  ?       ?       17.157  1.4532  ?       ?      41.383  1.7558 ?              ?         
1 1 1 -2  16  5  o 79.811  2.3683 64.098  3.7797  63.336  5.2906  64.893  5.4017  79.329  3.3346 80.293  3.3638 -0.9644547     4.736526  
1 1 1 -2  16  6  o 103.888 3.0932 109.283 6.4266  108.548 9.0425  110.032 9.1353  103.537 4.3668 104.238 4.3819 -0.7006531     6.186303  
1 1 1 -2  16  7  o 21.868  1.1308 0.0000  0.0000  ?       ?       4.7873  0.4946  ?       ?      21.868  1.1308 ?              ?         
1 1 1 -2  16  8  o 57.351  1.7314 33.076  1.9847  33.545  2.8657  32.643  2.7513  57.738  2.4816 56.965  2.4149 0.7725449      3.462718  
1 1 1 -2  16  9  o 52.064  1.5733 27.271  1.6382  26.911  2.3072  27.637  2.3263  51.717  2.2306 52.412  2.2193 -0.6946716     3.146557  
1 1 1 -2  16  10 o 26.708  1.6992 0.0000  0.0000  ?       ?       7.1683  0.9076  ?       ?      26.708  1.6992 ?              ?         
1 1 1 -2  16  11 o 70.019  3.1010 40.608  3.5974  33.732  3.9694  72.223  8.5116  57.353  3.4605 82.686  5.1469 -25.33307      6.202088  
1 1 1 -2  16  12 o 25.127  1.2040 6.3935  0.6008  6.6503  0.8132  6.0848  0.8915  25.699  1.5822 24.555  1.8153 1.143845       2.408072  
1 1 1 -2  16  13 o 35.951  1.1364 13.039  0.8167  13.096  1.1745  12.985  1.1364  36.023  1.6302 35.880  1.5836 0.1430359      2.272761  
1 1 1 -2  16  14 o 38.180  1.6741 0.0000  0.0000  ?       ?       14.761  1.2783  ?       ?      38.180  1.6741 ?              ?         
1 1 1 -2  16  15 o 44.998  1.3983 20.671  1.2583  20.498  1.7863  20.842  1.7727  44.804  1.9935 45.193  1.9613 -0.3889923     2.796569  
1 1 1 -2  16  17 o 16.430  1.8098 2.9368  0.4228  2.7915  1.0262  2.9665  0.4640  15.761  3.3557 17.098  1.3568 -1.337533      3.619574  
1 1 1 -2  16  18 o 18.798  1.5206 3.2269  0.3746  4.3671  1.1360  3.0878  0.3968  20.133  2.8211 17.463  1.1360 2.670319       3.041243  
1 1 1 -2  16  19 o 36.527  1.7307 13.853  1.2643  13.853  1.2643  ?       ?       36.527  1.7307 ?       ?      ?              ?         
1 1 1 -2  16  20 o 11.402  0.8960 1.3244  0.2036  1.1909  0.2755  1.4850  0.3021  10.771  1.2788 12.034  1.2554 -1.262630      1.792006  
1 1 1 -2  16  22 o 10.157  0.9644 1.0956  0.1942  1.2247  0.2707  0.9587  0.2787  10.820  1.2510 9.4940  1.4680 1.325765       1.928729  
1 1 1 -2  16  23 o 10.297  1.6069 1.3743  0.2649  1.4486  0.2933  1.0456  0.6169  11.740  1.2492 8.8546  2.9610 2.885687       3.213711  
1 1 1 -2  16  24 o 16.086  0.8617 2.6972  0.2756  3.0516  0.4180  2.4247  0.3665  17.002  1.2291 15.169  1.2081 1.833166       1.723433  
1 1 1 -2  16  25 o 13.528  1.2747 1.9718  0.3059  1.8338  0.3546  2.3736  0.6050  13.020  1.3617 14.036  2.1552 -1.015694      2.549364  
1 1 1 -2  16  26 o 20.410  1.1178 4.7920  0.4455  5.5472  0.6104  3.9318  0.6515  22.473  1.3582 18.346  1.7757 4.126980       2.235530  
1 1 1 -2  17  1  o 32.901  1.0294 10.839  0.6765  10.834  0.9812  10.844  0.9341  32.893  1.4915 32.910  1.4192 -0.1725388E-01 2.058779  
1 1 1 -2  17  2  o 146.027 4.3819 217.992 12.795  220.331 18.290  215.749 17.907  146.777 6.2304 145.278 6.1632 1.499603       8.763713  
1 1 1 -2  17  3  o 63.493  1.9355 37.873  2.3428  32.485  2.8385  49.389  4.1496  56.891  2.4947 70.095  2.9600 -13.20469      3.871063  
1 1 1 -2  17  4  o 53.136  1.5949 28.241  1.6912  26.959  2.3009  29.748  2.4943  51.831  2.2196 54.441  2.2908 -2.609249      3.189747  
1 1 1 -2  17  5  o 50.055  1.5065 25.154  1.5081  24.955  2.1364  25.353  2.1293  49.856  2.1426 50.254  2.1185 -0.3983345     3.013083  
1 1 1 -2  17  6  o 41.830  1.2805 17.533  1.0692  17.898  1.5678  17.215  1.4619  42.234  1.8561 41.427  1.7645 0.8067894      2.560970  
1 1 1 -2  17  7  o 38.998  2.3274 15.305  1.8153  15.305  1.8153  ?       ?       38.998  2.3274 ?       ?      ?              ?         
1 1 1 -2  17  8  o 52.719  2.2428 28.201  2.3633  28.996  3.4159  27.471  3.2731  53.425  3.1970 52.014  3.1464 1.410934       4.485580  
1 1 1 -2  17  9  o 57.074  1.7277 32.887  1.9701  31.760  2.7123  34.146  2.8665  56.046  2.4197 58.101  2.4668 -2.055016      3.455427  
1 1 1 -2  17  10 o 51.974  2.2134 0.0000  0.0000  ?       ?       27.339  2.3008  ?       ?      51.974  2.2134 ?              ?         
1 1 1 -2  17  11 f 64.802  1.9651 42.921  2.5454  41.846  3.5281  44.088  3.6760  63.967  2.7578 65.636  2.8003 -1.668770      3.930243  
1 1 1 -2  17  12 o 20.331  0.8524 4.0015  0.3370  4.8198  0.5621  3.5423  0.4211  21.886  1.2842 18.777  1.1213 3.109602       1.704880  
1 1 1 -2  17  13 o 13.137  1.1824 0.0000  0.0000  ?       ?       1.7372  0.3107  ?       ?      13.137  1.1824 ?              ?         
1 1 1 -2  17  14 o 9.7422  1.4608 1.5284  0.3532  -2.1969 1.0141  2.0428  0.3768  5.2648  2.6037 14.220  1.3251 -8.954729      2.921512  
1 1 1 -2  17  15 o 9.3941  2.0202 0.3890  0.2941  2.0089  0.9391  0.2129  0.3096  13.392  3.4763 5.3956  2.0593 7.996878       4.040487  
1 1 1 -2  17  17 o 37.189  1.2053 14.227  0.8960  14.102  1.2854  14.345  1.2496  37.011  1.7365 37.368  1.6721 -0.3572006     2.410657  
1 1 1 -2  17  22 o 16.246  1.1456 0.0000  0.0000  ?       ?       2.7504  0.3722  ?       ?      16.246  1.1456 ?              ?         
1 1 1 -2  17  24 o 13.362  1.2482 1.9008  0.3336  1.9008  0.3336  ?       ?       13.362  1.2482 ?       ?      ?              ?         
1 1 1 -2  17  25 o 17.815  0.8529 3.3792  0.3026  3.0017  0.4104  3.8292  0.4480  16.710  1.2280 18.919  1.1841 -2.209564      1.705875  
1 1 1 -2  18  1  o 158.421 4.8045 259.155 15.211  253.228 21.021  265.670 22.038  156.584 6.7122 160.259 6.8759 -3.674988      9.608972  
1 1 1 -2  18  2  o 56.212  1.6868 31.529  1.8877  29.557  2.5270  34.019  2.8395  54.243  2.3294 58.181  2.4402 -3.938126      3.373507  
1 1 1 -2  18  3  o 42.171  1.7864 17.682  1.4918  16.507  1.9524  19.331  2.3122  40.518  2.4093 43.823  2.6381 -3.305218      3.572759  
1 1 1 -2  18  4  o 27.043  1.2313 6.9836  0.6481  8.9957  1.0787  5.8468  0.8108  29.942  1.8013 24.145  1.6791 5.797462       2.462507  
1 1 1 -2  18  5  o 69.021  2.9330 48.535  4.0436  50.311  5.9016  46.963  5.5515  70.191  4.2040 67.852  4.0909 2.338371       5.865907  
1 1 1 -2  18  6  o 24.408  0.8473 5.9039  0.4113  5.2823  0.5487  6.7010  0.6213  22.958  1.1950 25.858  1.2015 -2.899567      1.694530  
1 1 1 -2  18  7  o 49.075  1.4929 24.171  1.4613  22.826  1.9796  25.781  2.1661  47.588  2.0800 50.562  2.1420 -2.974293      2.985712  
1 1 1 -2  18  8  o 23.415  0.8617 5.2038  0.3865  6.5480  0.6744  4.5462  0.4717  25.538  1.3203 21.292  1.1077 4.246296       1.723476  
1 1 1 -2  18  9  o 31.891  1.2827 10.334  0.7944  10.569  1.0157  9.9638  1.2747  32.398  1.5675 31.384  2.0308 1.013803       2.565405  
1 1 1 -2  18  10 o 51.170  2.1905 0.0000  0.0000  ?       ?       26.607  2.2417  ?       ?      51.170  2.1905 ?              ?         
1 1 1 -2  18  11 o 35.148  1.7357 12.706  1.2128  11.109  1.7104  14.320  1.7201  32.866  2.6021 37.429  2.2978 -4.562923      3.471371  
1 1 1 -2  18  12 o 14.471  2.0153 2.5055  0.4072  1.7814  1.0375  2.6374  0.4427  12.774  3.7909 16.167  1.3691 -3.392401      4.030591  
1 1 1 -2  18  13 o 29.658  1.0080 8.8131  0.5905  9.5115  0.9233  8.3297  0.7681  30.618  1.5077 28.697  1.3383 1.921490       2.016009  
1 1 1 -2  18  15 o 12.337  1.2528 0.0000  0.0000  ?       ?       1.5413  0.3091  ?       ?      12.337  1.2528 ?              ?         
1 1 1 -2  18  16 o 57.314  1.8354 35.024  2.1026  33.902  2.9133  36.243  3.0377  56.373  2.5840 58.254  2.6073 -1.881134      3.670844  
1 1 1 -2  18  17 o 6.5932  1.9312 0.0000  0.0000  ?       ?       0.4665  0.2708  ?       ?      6.5932  1.9312 ?              ?         
1 1 1 -2  18  19 o 6.6942  1.6044 0.4917  0.2123  0.4917  0.2123  ?       ?       6.6942  1.6044 ?       ?      ?              ?         
1 1 1 -2  18  20 o 16.577  1.1367 3.0276  0.3551  3.2102  0.4446  2.7060  0.5902  17.505  1.2700 15.649  1.8856 1.856062       2.273391  
1 1 1 -2  18  21 o 17.832  1.1332 0.0000  0.0000  ?       ?       3.3111  0.4041  ?       ?      17.832  1.1332 ?              ?         
1 1 1 -2  18  23 o 5.6021  1.1084 0.1936  0.1945  0.7777  0.2676  -0.4598 0.2831  8.2459  1.6810 2.9583  1.4452 5.287557       2.216860  
1 1 1 -2  18  24 o 10.261  1.9687 0.0000  0.0000  ?       ?       1.2650  0.3896  ?       ?      10.261  1.9687 ?              ?         
1 1 1 -2  19  1  o 70.446  2.1111 49.440  2.9455  45.668  3.8540  54.736  4.5673  67.285  2.8640 73.607  3.1025 -6.322182      4.222292  
1 1 1 -2  19  2  o 66.201  1.9777 44.226  2.6184  44.089  3.7086  44.363  3.6975  66.096  2.8054 66.305  2.7882 -0.2090454     3.955325  
1 1 1 -2  19  3  o 71.153  2.1280 51.226  3.0270  50.172  4.2070  52.356  4.3586  70.402  2.9878 71.905  3.0308 -1.503372      4.255921  
1 1 1 -2  19  4  o 57.612  1.7422 33.519  2.0072  32.790  2.8117  34.277  2.8662  56.972  2.4676 58.252  2.4602 -1.280014      3.484453  
1 1 1 -2  19  5  o 66.842  2.0130 45.217  2.6850  43.272  3.6514  47.506  3.9618  65.300  2.7959 68.384  2.8968 -3.083885      4.025938  
1 1 1 -2  19  6  o 9.2044  3.6513 0.4973  0.9996  0.4973  0.9996  ?       ?       9.2044  3.6513 ?       ?      ?              ?         
1 1 1 -2  19  7  o 10.335  1.0463 1.0713  0.2163  1.0713  0.2163  ?       ?       10.335  1.0463 ?       ?      ?              ?         
1 1 1 -2  19  8  f 11.065  1.5766 1.9457  0.4063  -1.3562 0.9698  2.6487  0.4474  5.9050  2.8357 16.225  1.3788 -10.32052      3.153151  
1 1 1 -2  19  9  o 31.034  1.6053 9.9294  0.9798  9.1489  1.4926  10.520  1.2989  29.887  2.4970 32.181  2.0182 -2.294538      3.210625  
1 1 1 -2  19  10 o 20.304  0.8221 4.0838  0.3281  4.4911  0.5237  3.8206  0.4210  21.115  1.2400 19.492  1.0798 1.622623       1.644289  
1 1 1 -2  19  12 o 21.936  1.1656 0.0000  0.0000  ?       ?       4.8550  0.5114  ?       ?      21.936  1.1656 ?              ?         
1 1 1 -2  19  13 o 42.228  1.8478 0.0000  0.0000  ?       ?       18.315  1.5606  ?       ?      42.228  1.8478 ?              ?         
1 1 1 -2  19  14 o 12.553  1.1259 1.5936  0.2827  1.5936  0.2827  ?       ?       12.553  1.1259 ?       ?      ?              ?         
1 1 1 -2  19  15 o 36.081  1.6217 0.0000  0.0000  ?       ?       13.389  1.1703  ?       ?      36.081  1.6217 ?              ?         
1 1 1 -2  19  16 o 40.636  1.8252 0.0000  0.0000  ?       ?       17.308  1.4834  ?       ?      40.636  1.8252 ?              ?         
1 1 1 -2  19  18 f 10.394  1.4951 1.4103  0.2587  1.5886  0.2967  0.8455  0.5282  12.391  1.1974 8.3965  2.7399 3.994492       2.990155  
1 1 1 -2  19  19 o 3.2640  1.5414 0.0000  0.0000  ?       ?       -0.2688 0.2674  ?       ?      3.2640  1.5414 ?              ?         
1 1 1 -2  19  20 o 10.554  2.0453 1.2752  0.2819  1.7136  1.0763  1.2429  0.2921  10.277  3.8620 10.831  1.3486 -0.5544682     4.090698  
1 1 1 -2  19  21 o 30.794  1.1127 10.315  0.6807  10.524  1.0259  10.151  0.9099  30.931  1.6583 30.657  1.4840 0.2747364      2.225393  
1 1 1 -2  19  22 f 4.8379  1.6041 -0.1058 0.3248  -1.1085 0.8988  0.0448  0.3483  5.0825  2.5033 4.5933  2.0063 0.4892225      3.208107  
1 1 1 -2  19  24 o 15.813  0.8573 2.6356  0.2676  2.1675  0.3505  3.2895  0.4143  14.144  1.2392 17.482  1.1850 -3.338166      1.714608  
1 1 1 -2  20  1  f 35.023  1.1047 12.231  0.7667  12.930  1.1795  11.720  1.0088  35.876  1.6439 34.170  1.4762 1.705051       2.209377  
1 1 1 -2  20  2  o 79.743  2.4090 64.269  3.8103  59.852  5.0153  70.298  5.8601  76.602  3.2736 82.884  3.5351 -6.281288      4.818026  
1 1 1 -2  20  3  o 91.346  3.9408 0.0000  0.0000  ?       ?       86.194  7.1995  ?       ?      91.346  3.9408 ?              ?         
1 1 1 -2  20  4  o 77.061  3.4298 60.446  5.1278  53.450  6.3841  73.167  8.6084  71.342  4.4743 82.780  5.1996 -11.43832      6.859645  
1 1 1 -2  20  5  o 14.362  1.6302 0.8803  0.3002  4.6390  1.0835  0.5679  0.3124  21.344  2.5383 7.3809  2.0464 13.96262       3.260426  
1 1 1 -2  20  6  o 29.920  1.1467 8.6874  0.6265  9.8670  1.1844  8.2292  0.7382  31.230  1.8962 28.609  1.2901 2.620573       2.293446  
1 1 1 -2  20  7  o 33.721  1.0880 11.450  0.7309  11.750  1.0885  11.203  0.9864  34.112  1.5954 33.331  1.4797 0.7809372      2.175978  
1 1 1 -2  20  8  o 15.094  1.0374 0.0000  0.0000  ?       ?       2.2899  0.3132  ?       ?      15.094  1.0374 ?              ?         
1 1 1 -2  20  9  o 24.749  1.1900 0.0000  0.0000  ?       ?       6.1690  0.5890  ?       ?      24.749  1.1900 ?              ?         
1 1 1 -2  20  10 o 30.782  1.0456 9.5992  0.6424  8.7760  0.8933  10.481  0.9244  29.405  1.5190 32.159  1.4372 -2.753998      2.091146  
1 1 1 -2  20  11 o 27.715  0.9635 7.7964  0.5325  7.5410  0.7754  8.0245  0.7326  27.268  1.4218 28.161  1.3008 -0.8926353     1.927034  
1 1 1 -2  20  12 o 31.856  1.4285 0.0000  0.0000  ?       ?       10.312  0.9101  ?       ?      31.856  1.4285 ?              ?         
1 1 1 -2  20  13 o 30.751  1.3975 0.0000  0.0000  ?       ?       9.6357  0.8595  ?       ?      30.751  1.3975 ?              ?         
1 1 1 -2  20  14 o 13.725  1.1527 0.0000  0.0000  ?       ?       1.9140  0.3164  ?       ?      13.725  1.1527 ?              ?         
1 1 1 -2  20  15 o 30.607  1.4712 9.3034  0.8632  12.658  1.5079  7.6677  1.0529  34.313  2.1972 26.901  1.9569 7.412441       2.942364  
1 1 1 -2  20  17 o 18.941  0.8578 3.6360  0.3198  4.2094  0.5106  3.2660  0.4102  20.109  1.2696 17.774  1.1540 2.335367       1.715660  
1 1 1 -2  20  18 o 20.502  1.2110 4.3722  0.4966  4.3722  0.4966  ?       ?       20.502  1.2110 ?       ?      ?              ?         
1 1 1 -2  20  19 o 10.671  1.6845 0.0000  0.0000  ?       ?       1.2465  0.3595  ?       ?      10.671  1.6845 ?              ?         
1 1 1 -2  20  20 o 16.971  1.9113 3.1876  0.4580  4.4147  1.1795  2.9698  0.4970  17.383  3.5157 16.559  1.5006 0.8239460      3.822579  
1 1 1 -2  21  1  f 13.456  0.9964 0.0000  0.0000  ?       ?       1.8154  0.2682  ?       ?      13.456  0.9964 ?              ?         
1 1 1 -2  21  2  o 13.459  0.7053 1.7942  0.1882  2.1629  0.2827  1.5006  0.2523  14.688  0.9625 12.231  1.0313 2.456172       1.410670  
1 1 1 -2  21  3  o 39.676  1.7002 0.0000  0.0000  ?       ?       15.882  1.3491  ?       ?      39.676  1.7002 ?              ?         
1 1 1 -2  21  4  o 47.061  1.4503 22.273  1.3578  20.566  1.8093  24.473  2.0544  45.030  2.0090 49.092  2.0924 -4.062267      2.900685  
1 1 1 -2  21  5  o 37.277  1.1660 13.965  0.8665  12.997  1.1697  15.142  1.2899  35.859  1.6309 38.696  1.6667 -2.837769      2.331940  
1 1 1 -2  21  6  o 39.645  1.4727 16.071  1.1097  15.934  1.8830  16.144  1.3735  39.389  2.3903 39.901  1.7211 -0.5117950     2.945466  
1 1 1 -2  21  7  o 12.958  0.9884 1.6873  0.2561  1.6873  0.2561  ?       ?       12.958  0.9884 ?       ?      ?              ?         
1 1 1 -2  21  8  o 27.355  1.2596 0.0000  0.0000  ?       ?       7.5587  0.6891  ?       ?      27.355  1.2596 ?              ?         
1 1 1 -2  21  9  o 27.925  0.9622 7.9087  0.5363  7.6291  0.7752  8.1653  0.7426  27.437  1.4126 28.412  1.3069 -0.9748802     1.924435  
1 1 1 -2  21  10 o 11.565  1.0033 1.3484  0.2321  1.3484  0.2321  ?       ?       11.565  1.0033 ?       ?      ?              ?         
1 1 1 -2  21  11 o 19.316  0.7986 3.6879  0.3035  4.2554  0.4851  3.3228  0.3891  20.499  1.1832 18.134  1.0729 2.364676       1.597196  
1 1 1 -2  21  12 o 17.339  1.0158 2.9228  0.3186  2.7382  0.3724  3.4264  0.6153  16.437  1.1328 18.241  1.6865 -1.803288      2.031628  
1 1 1 -2  21  13 o 5.1051  1.9777 0.0000  0.0000  ?       ?       0.1904  0.2885  ?       ?      5.1051  1.9777 ?              ?         
1 1 1 -2  21  14 o 41.060  1.3522 17.854  1.1087  17.910  1.6139  17.804  1.5256  41.056  1.9655 41.064  1.8576 -0.7793427E-02 2.704372  
1 1 1 -2  21  15 o 13.046  1.1909 0.0000  0.0000  ?       ?       1.7481  0.3107  ?       ?      13.046  1.1909 ?              ?         
1 1 1 -2  21  16 o 26.530  1.3223 0.0000  0.0000  ?       ?       7.3661  0.7016  ?       ?      26.530  1.3223 ?              ?         
1 1 1 -2  21  17 o 11.508  2.0049 0.9751  0.3197  3.0166  1.0053  0.7455  0.3372  14.987  3.4267 8.0292  2.0824 6.958278       4.009863  
1 1 1 -2  21  18 o 16.539  1.1653 0.0000  0.0000  ?       ?       2.8598  0.3854  ?       ?      16.539  1.1653 ?              ?         
1 1 1 -2  21  20 o 14.193  1.1601 2.1361  0.3293  2.1361  0.3293  ?       ?       14.193  1.1601 ?       ?      ?              ?         
1 1 1 -2  21  21 o 16.343  0.8899 2.8380  0.2863  3.6213  0.4332  2.2304  0.3815  18.389  1.1779 14.298  1.3342 4.090563       1.779769  
1 1 1 -2  22  1  o 49.493  1.5229 24.826  1.5046  23.486  2.0532  26.381  2.2114  48.062  2.1360 50.925  2.1712 -2.862946      3.045754  
1 1 1 -2  22  2  o 26.835  1.2049 0.0000  0.0000  ?       ?       7.2436  0.6467  ?       ?      26.835  1.2049 ?              ?         
1 1 1 -2  22  3  o 24.576  0.8567 6.0950  0.4201  5.7774  0.6047  6.3912  0.5840  23.949  1.2624 25.204  1.1586 -1.254383      1.713427  
1 1 1 -2  22  4  o 6.3138  1.0680 0.4385  0.1363  0.5377  0.1719  0.2704  0.2237  7.3087  1.1760 5.3189  1.7832 1.989756       2.136089  
1 1 1 -2  22  5  o 28.799  0.9650 8.3380  0.5542  7.5220  0.7570  9.2805  0.8135  27.283  1.3873 30.315  1.3418 -3.031996      1.930022  
1 1 1 -2  22  6  o 29.304  1.3123 0.0000  0.0000  ?       ?       8.6834  0.7691  ?       ?      29.304  1.3123 ?              ?         
1 1 1 -2  22  7  o 44.871  1.9443 0.0000  0.0000  ?       ?       20.648  1.7448  ?       ?      44.871  1.9443 ?              ?         
1 1 1 -2  22  8  o 21.099  1.0478 4.1894  0.4071  3.7193  0.4783  5.4248  0.7755  19.166  1.2479 23.031  1.6835 -3.864946      2.095601  
1 1 1 -2  22  9  o 18.677  1.0020 3.5786  0.3674  3.7249  0.4820  3.3756  0.5676  19.171  1.2571 18.184  1.5607 0.9867897      2.003965  
1 1 1 -2  22  10 o 31.459  1.4145 0.0000  0.0000  ?       ?       10.093  0.8900  ?       ?      31.459  1.4145 ?              ?         
1 1 1 -2  22  11 o 5.1392  1.9329 0.0000  0.0000  ?       ?       0.2141  0.2697  ?       ?      5.1392  1.9329 ?              ?         
1 1 1 -2  22  12 o 26.965  1.2914 0.0000  0.0000  ?       ?       7.4594  0.6965  ?       ?      26.965  1.2914 ?              ?         
1 1 1 -2  22  13 o 32.274  1.1177 10.817  0.7174  11.096  1.0781  10.595  0.9611  32.586  1.6542 31.962  1.5035 0.6240292      2.235379  
1 1 1 -2  22  14 o 10.261  2.2325 0.7804  0.3294  2.4897  1.0964  0.6109  0.3453  13.209  3.8908 7.3134  2.1904 5.895804       4.464996  
1 1 1 -2  22  15 o 25.040  1.5842 7.8486  0.6752  5.3934  1.1852  9.0287  0.8216  20.873  2.8390 29.207  1.4066 -8.334257      3.168392  
1 1 1 -2  22  17 o 15.930  0.8321 2.6584  0.2648  2.5417  0.3756  2.7736  0.3734  15.564  1.2068 16.296  1.1458 -0.7321482     1.664109  
1 1 1 -2  22  19 o 5.2365  1.3306 0.3049  0.1836  0.3935  0.2361  0.1690  0.2923  5.7652  1.8277 4.7078  1.9343 1.057420       2.661238  
1 1 1 -2  23  1  o 31.534  1.0275 10.056  0.6457  9.9287  0.9515  10.165  0.8791  31.334  1.5182 31.734  1.3850 -0.3998528     2.055082  
1 1 1 -2  23  2  o 28.569  0.9404 8.2290  0.5351  8.3761  0.7972  8.1084  0.7218  28.790  1.3845 28.349  1.2731 0.4407959      1.880864  
1 1 1 -2  23  3  o 13.140  1.0343 0.0000  0.0000  ?       ?       1.7384  0.2718  ?       ?      13.140  1.0343 ?              ?         
1 1 1 -2  23  4  o 10.504  0.9107 0.9104  0.1608  0.7660  0.1785  1.5321  0.3703  8.7223  1.0230 12.286  1.5071 -3.563618      1.821490  
1 1 1 -2  23  5  o 41.802  2.6229 0.0000  0.0000  ?       ?       18.338  2.1928  ?       ?      41.802  2.6229 ?              ?         
1 1 1 -2  23  6  o 56.895  2.4998 0.0000  0.0000  ?       ?       33.987  2.8445  ?       ?      56.895  2.4998 ?              ?         
1 1 1 -2  23  7  o 15.596  1.0143 0.0000  0.0000  ?       ?       2.4542  0.3164  ?       ?      15.596  1.0143 ?              ?         
1 1 1 -2  23  8  f 21.468  0.9835 4.6966  0.4188  5.5162  0.6047  3.9411  0.5806  23.294  1.2980 19.642  1.4779 3.651964       1.966949  
1 1 1 -2  23  9  o 33.903  1.1324 11.861  0.7670  11.295  1.0893  12.418  1.0801  33.071  1.6469 34.735  1.5548 -1.664215      2.264859  
1 1 1 -2  23  10 f 38.596  1.7252 0.0000  0.0000  ?       ?       15.555  1.3318  ?       ?      38.596  1.7252 ?              ?         
1 1 1 -2  23  11 o 26.539  1.6639 7.4441  0.7881  8.2050  1.5216  7.1651  0.9213  26.960  2.8220 26.118  1.7638 0.8416119      3.327835  
1 1 1 -2  23  12 o 19.915  1.4611 3.1145  0.3625  6.1558  1.2489  2.8347  0.3788  23.206  2.6909 16.625  1.1394 6.581566       2.922170  
1 1 1 -2  23  13 o 8.8489  1.1834 0.8118  0.2094  0.8118  0.2094  ?       ?       8.8489  1.1834 ?       ?      ?              ?         
1 1 1 -2  23  14 o 10.466  1.5183 0.0000  0.0000  ?       ?       1.1632  0.3178  ?       ?      10.466  1.5183 ?              ?         
1 1 1 -2  23  15 o 9.1619  1.6646 0.0000  0.0000  ?       ?       0.9376  0.2938  ?       ?      9.1619  1.6646 ?              ?         
1 1 1 -2  23  16 o 15.879  1.1337 0.0000  0.0000  ?       ?       2.6377  0.3600  ?       ?      15.879  1.1337 ?              ?         
1 1 1 -2  23  17 o 3.7026  1.6172 -0.0014 0.2263  -0.0014 0.2263  ?       ?       3.7026  1.6172 ?       ?      ?              ?         
1 1 1 -2  23  18 o 14.133  1.2375 0.0000  0.0000  ?       ?       2.1298  0.3498  ?       ?      14.133  1.2375 ?              ?         
1 1 1 -2  23  19 o 15.550  1.1543 2.3271  0.3023  1.9992  0.3372  3.6660  0.6815  13.605  1.2394 17.495  1.9477 -3.889795      2.308579  
1 1 1 -2  24  1  f 6.5166  1.0199 0.4371  0.1214  0.4359  0.1438  0.4401  0.2266  6.5762  1.0931 6.4570  1.7222 0.1191216      2.039826  
1 1 1 -2  24  2  o 33.708  1.4743 0.0000  0.0000  ?       ?       11.541  0.9939  ?       ?      33.708  1.4743 ?              ?         
1 1 1 -2  24  3  o 9.4152  0.9724 0.8932  0.1831  0.8932  0.1831  ?       ?       9.4152  0.9724 ?       ?      ?              ?         
1 1 1 -2  24  4  o 27.897  1.2592 0.0000  0.0000  ?       ?       7.8818  0.7026  ?       ?      27.897  1.2592 ?              ?         
1 1 1 -2  24  5  o 3.9065  1.5440 0.0896  0.1781  0.0896  0.1781  ?       ?       3.9065  1.5440 ?       ?      ?              ?         
1 1 1 -2  24  6  o 18.536  1.0336 0.0000  0.0000  ?       ?       3.4735  0.3832  ?       ?      18.536  1.0336 ?              ?         
1 1 1 -2  24  7  o 19.143  1.5386 2.4621  0.4036  6.3720  1.2981  2.0436  0.4247  24.187  2.6835 14.099  1.5061 10.08821       3.077292  
1 1 1 -2  24  8  o 34.977  1.8664 13.299  1.2923  11.021  1.7257  16.208  1.9500  31.488  2.7403 38.466  2.5347 -6.978186      3.732789  
1 1 1 -2  24  9  o 18.596  1.0823 0.0000  0.0000  ?       ?       3.5238  0.4025  ?       ?      18.596  1.0823 ?              ?         
1 1 1 -2  24  10 o 7.6920  1.0744 0.7101  0.1697  1.1395  0.2281  0.1786  0.2538  10.563  1.0798 4.8210  1.8577 5.742105       2.148789  
1 1 1 -2  24  11 o 2.4536  1.2263 0.0000  0.0000  ?       ?       -0.6596 0.2515  ?       ?      2.4536  1.2263 ?              ?         
1 1 1 -2  24  12 o 5.1706  1.5727 0.2910  0.1771  0.2910  0.1771  ?       ?       5.1706  1.5727 ?       ?      ?              ?         
1 1 1 -2  24  13 o 5.1635  1.2497 0.2203  0.1590  0.0819  0.1987  0.4672  0.2654  3.9175  1.5997 6.4095  1.9203 -2.491988      2.499315  
1 1 1 -2  24  14 o 14.090  1.1901 0.0000  0.0000  ?       ?       2.0799  0.3354  ?       ?      14.090  1.1901 ?              ?         
1 1 1 -2  24  15 o 16.601  1.1644 2.8970  0.3866  2.8970  0.3866  ?       ?       16.601  1.1644 ?       ?      ?              ?         
1 1 1 -2  24  16 o 14.216  1.0909 2.1802  0.2820  2.1122  0.3345  2.3477  0.5247  14.112  1.1851 14.320  1.8318 -0.2085962     2.181783  
1 1 1 -2  24  17 o 19.245  0.8688 3.8660  0.3305  4.5501  0.5176  3.3952  0.4295  20.626  1.2548 17.865  1.2019 2.760767       1.737607  
1 1 1 -2  24  18 o 2.9018  1.3912 -0.2620 0.2310  -0.2620 0.2310  ?       ?       2.9018  1.3912 ?       ?      ?              ?         
1 1 1 -2  25  1  o 15.668  0.6867 2.4749  0.2152  2.4439  0.3047  2.5058  0.3039  15.569  0.9787 15.767  0.9636 -0.1979380     1.373468  
1 1 1 -2  25  2  o 11.432  1.0115 1.3197  0.2313  1.3197  0.2313  ?       ?       11.432  1.0115 ?       ?      ?              ?         
1 1 1 -2  25  3  o 17.467  1.8655 3.7934  0.5141  2.3582  0.9689  4.3558  0.6065  14.285  3.4297 20.649  1.4687 -6.363918      3.730908  
1 1 1 -2  25  4  o 10.315  1.5284 1.6664  0.3977  -1.3893 0.9391  2.3340  0.4390  5.5367  2.6887 15.094  1.4542 -9.556797      3.056716  
1 1 1 -2  25  5  o 7.5848  1.6075 0.0000  0.0000  ?       ?       0.6164  0.2364  ?       ?      7.5848  1.6075 ?              ?         
1 1 1 -2  25  6  o 35.963  1.6014 0.0000  0.0000  ?       ?       13.449  1.1518  ?       ?      35.963  1.6014 ?              ?         
1 1 1 -2  25  7  o 8.5998  1.0587 1.0615  0.2084  1.7489  0.2580  -0.2275 0.3533  13.122  0.9831 4.0772  1.8754 9.045164       2.117445  
1 1 1 -2  25  8  o 7.1654  1.6999 0.0000  0.0000  ?       ?       0.5610  0.2402  ?       ?      7.1654  1.6999 ?              ?         
1 1 1 -2  25  9  o 13.177  0.7705 1.7846  0.2027  1.7303  0.2766  1.8474  0.2978  12.969  1.0665 13.384  1.1124 -0.4151802     1.541054  
1 1 1 -2  25  10 o 13.433  1.1340 0.0000  0.0000  ?       ?       1.8730  0.3047  ?       ?      13.433  1.1340 ?              ?         
1 1 1 -2  25  11 o 7.0040  1.2099 0.5537  0.1658  0.5745  0.2129  0.5216  0.2641  7.2302  1.5205 6.7778  1.8824 0.4524312      2.419781  
1 1 1 -2  25  13 o 15.386  1.2388 2.5364  0.3422  4.1033  0.5376  1.4683  0.4438  19.597  1.3715 11.175  2.0633 8.422106       2.477529  
1 1 1 -2  25  14 o 7.3224  1.8859 0.0000  0.0000  ?       ?       0.6314  0.2778  ?       ?      7.3224  1.8859 ?              ?         
1 1 1 -2  25  15 o 14.588  1.1364 2.2551  0.3316  2.2551  0.3316  ?       ?       14.588  1.1364 ?       ?      ?              ?         
1 1 1 -2  25  16 o 22.985  1.2483 0.0000  0.0000  ?       ?       5.7245  0.5738  ?       ?      22.985  1.2483 ?              ?         
1 1 1 -2  26  1  o 15.144  0.6708 2.3194  0.2030  2.2226  0.2865  2.4169  0.2877  14.823  0.9665 15.464  0.9303 -0.6410980     1.341506  
1 1 1 -2  26  2  o 16.861  0.7436 2.8144  0.2465  3.2775  0.3954  2.5199  0.3153  17.956  1.1009 15.767  0.9999 2.189031       1.487229  
1 1 1 -2  26  3  o 21.434  1.0836 0.0000  0.0000  ?       ?       4.6768  0.4645  ?       ?      21.434  1.0836 ?              ?         
1 1 1 -2  26  4  o 12.325  1.4611 2.9786  0.3591  -1.2368 0.9577  3.6681  0.3873  5.6574  2.7385 18.993  1.0196 -13.33585      2.922194  
1 1 1 -2  26  5  o 31.204  1.4178 0.0000  0.0000  ?       ?       10.062  0.8848  ?       ?      31.204  1.4178 ?              ?         
1 1 1 -2  26  6  o 12.783  0.9893 1.6676  0.2529  1.6676  0.2529  ?       ?       12.783  0.9893 ?       ?      ?              ?         
1 1 1 -2  26  7  o 9.3570  1.0304 1.2558  0.2327  2.2842  0.2962  -0.4029 0.3762  14.926  0.9923 3.7881  1.8063 11.13776       2.060891  
1 1 1 -2  26  8  o 18.823  1.0807 0.0000  0.0000  ?       ?       3.6653  0.4069  ?       ?      18.823  1.0807 ?              ?         
1 1 1 -2  26  9  o 16.134  1.0930 0.0000  0.0000  ?       ?       2.6893  0.3527  ?       ?      16.134  1.0930 ?              ?         
1 1 1 -2  26  10 o 6.5988  1.3622 0.2878  0.1753  0.1151  0.1953  1.0020  0.3972  4.0538  1.6122 9.1438  2.1961 -5.090040      2.724358  
1 1 1 -2  26  11 o 6.7881  1.0203 0.5286  0.1722  1.0208  0.2331  -0.0630 0.2555  9.8625  1.1817 3.7137  1.6636 6.148829       2.040542  
1 1 1 -2  26  12 o 14.018  0.8418 2.0185  0.2326  2.5567  0.3609  1.6358  0.3043  15.596  1.1569 12.440  1.2232 3.156763       1.683625  
1 1 1 -2  26  14 o 5.1042  1.7655 -0.2835 0.3400  0.0493  1.0303  -0.3242 0.3602  6.4992  3.0562 3.7092  1.7684 2.789978       3.530947  
1 1 1 -2  27  1  o 21.587  1.0510 0.0000  0.0000  ?       ?       4.7434  0.4538  ?       ?      21.587  1.0510 ?              ?         
1 1 1 -2  27  2  o 30.398  1.3725 0.0000  0.0000  ?       ?       9.5350  0.8344  ?       ?      30.398  1.3725 ?              ?         
1 1 1 -2  27  3  o 15.390  0.7010 2.4079  0.2154  2.2322  0.2955  2.6070  0.3146  14.791  0.9989 15.989  0.9837 -1.198377      1.401980  
1 1 1 -2  27  4  o 24.775  1.1834 0.0000  0.0000  ?       ?       6.3540  0.5864  ?       ?      24.775  1.1834 ?              ?         
1 1 1 -2  27  5  o 3.6119  1.4456 0.0789  0.1581  0.0789  0.1581  ?       ?       3.6119  1.4456 ?       ?      ?              ?         
1 1 1 -2  27  6  o 14.637  0.9147 2.2698  0.2639  2.5809  0.3635  1.9234  0.3836  15.778  1.1520 13.497  1.4212 2.281503       1.829458  
1 1 1 -2  27  7  o 20.297  0.8370 4.2214  0.3337  4.6495  0.5337  3.9468  0.4275  21.070  1.2665 19.524  1.0948 1.545624       1.674088  
1 1 1 -2  27  8  o 5.4231  1.1944 0.3360  0.1432  0.3839  0.1720  0.2279  0.2584  5.8763  1.4666 4.9698  1.8857 0.9065051      2.388856  
1 1 1 -2  27  9  o 12.329  1.2062 0.0000  0.0000  ?       ?       1.5986  0.2974  ?       ?      12.329  1.2062 ?              ?         
1 1 1 -2  27  10 o 3.6904  1.6588 0.0000  0.0000  ?       ?       -0.0666 0.2560  ?       ?      3.6904  1.6588 ?              ?         
1 1 1 -2  27  11 o 18.747  1.8766 4.1042  0.5347  5.3837  1.2416  3.8129  0.5925  18.970  3.3955 18.525  1.5992 0.4445553      3.753248  
1 1 1 -2  27  12 o 5.1171  1.3301 0.2688  0.1755  0.2595  0.2234  0.2840  0.2837  4.9657  1.7740 5.2685  1.9823 -0.3028064     2.660150  
1 1 1 -2  27  13 o 5.0254  1.1404 0.0669  0.1588  -0.2187 0.1929  0.6667  0.2795  2.6773  1.2806 7.3735  1.8874 -4.696193      2.280865  
1 1 1 -2  28  1  o 20.860  1.0097 4.5116  0.4181  5.2352  0.6391  3.9702  0.5527  22.297  1.4331 19.424  1.4228 2.872868       2.019437  
1 1 1 -2  28  2  f 5.2964  1.1390 0.3316  0.1367  0.4110  0.1568  0.0815  0.2785  6.1522  1.3133 4.4406  1.8613 1.711656       2.277995  
1 1 1 -2  28  3  f 9.8485  1.2338 0.0000  0.0000  ?       ?       1.0111  0.2430  ?       ?      9.8485  1.2338 ?              ?         
1 1 1 -2  28  4  o 10.305  0.8454 1.1078  0.1713  1.3707  0.2471  0.8648  0.2376  11.524  1.0721 9.0855  1.3073 2.438935       1.690736  
1 1 1 -2  28  5  o 20.363  1.2302 4.3520  0.5010  4.3520  0.5010  ?       ?       20.363  1.2302 ?       ?      ?              ?         
1 1 1 -2  28  6  o 11.075  0.9506 1.1599  0.1851  1.0223  0.2110  1.6192  0.3854  9.9242  1.0629 12.225  1.5763 -2.300928      1.901153  
1 1 1 -2  28  7  o 9.1619  1.9320 1.2603  0.3881  0.4368  1.0222  1.3990  0.4195  7.3690  3.3133 10.955  1.9881 -3.585927      3.863979  
1 1 1 -2  28  8  o 7.2343  1.8564 0.6980  0.3854  -0.7560 1.0698  0.9149  0.4132  5.9301  2.8766 8.5386  2.3476 -2.608450      3.712896  
1 1 1 -2  28  10 o 9.3773  0.9012 0.8673  0.1625  0.6699  0.1998  1.2522  0.2790  7.9292  1.2600 10.825  1.2888 -2.896219      1.802397  
1 1 1 -2  28  11 o 6.1937  1.9701 0.0000  0.0000  ?       ?       0.4754  0.2741  ?       ?      6.1937  1.9701 ?              ?         
1 1 1 -2  29  1  o 12.753  0.7192 1.6253  0.1806  1.3619  0.2324  2.0261  0.2867  11.493  1.0112 14.013  1.0230 -2.520024      1.438396  
1 1 1 -2  29  3  o 11.072  2.1759 1.3139  0.3847  2.4115  1.0141  1.1295  0.4157  12.416  3.7609 9.7283  2.1896 2.687857       4.351866  
1 1 1 -2  29  4  o 11.031  1.0501 1.0789  0.1958  2.5210  0.3647  0.4947  0.2321  15.498  1.1767 6.5649  1.7397 8.932785       2.100242  
1 1 1 -2  29  5  o 22.480  0.9161 5.0463  0.3869  6.3698  0.7044  4.4745  0.4630  24.291  1.4499 20.668  1.1201 3.622746       1.832152  
1 1 1 -2  29  6  o 5.0102  2.1516 0.0000  0.0000  ?       ?       0.1136  0.3878  ?       ?      5.0102  2.1516 ?              ?         
1 1 1 -2  29  7  o 20.068  0.8430 4.0262  0.3207  5.2086  0.5746  3.4916  0.3864  21.937  1.3098 18.200  1.0616 3.736843       1.685942  
1 1 1 -2  29  8  o 18.075  1.1575 3.4542  0.4184  3.4542  0.4184  ?       ?       18.075  1.1575 ?       ?      ?              ?         
1 1 1 -2  29  9  o 7.4635  1.5405 0.6427  0.2221  0.6427  0.2221  ?       ?       7.4635  1.5405 ?       ?      ?              ?         
1 1 1 -2  30  1  o 7.4925  1.6393 0.0000  0.0000  ?       ?       0.6366  0.2389  ?       ?      7.4925  1.6393 ?              ?         
1 1 1 -2  30  2  o 8.6891  0.8941 0.7881  0.1540  0.6657  0.2045  0.9483  0.2339  7.9112  1.2926 9.4670  1.2355 -1.555744      1.788104  
1 1 1 -2  30  3  o 4.5582  2.3118 -2.7657 1.0714  -2.7657 1.0714  ?       ?       4.5582  2.3118 ?       ?      ?              ?         
1 1 1 -2  30  6  o 17.891  1.0545 0.0000  0.0000  ?       ?       3.3863  0.3773  ?       ?      17.891  1.0545 ?              ?         
1 1 1 -2  30  7  o 20.746  1.0950 4.7642  0.4507  5.5636  0.6896  4.1679  0.5956  22.239  1.5504 19.253  1.5467 2.985498       2.189953  
1 1 1 -2  31  1  o 6.2959  1.1419 0.4372  0.1462  0.3006  0.1891  0.6401  0.2305  5.1379  1.6367 7.4539  1.5927 -2.315995      2.283757  
1 1 1 -2  31  2  o 7.2829  1.1624 0.6713  0.1664  0.8206  0.2041  0.3750  0.2875  8.8176  1.1571 5.7482  2.0163 3.069477       2.324738  
1 1 1 -2  31  3  o 6.8220  0.8920 0.0928  0.1668  -0.4304 0.1969  1.4216  0.3138  2.2762  1.1302 11.368  1.3804 -9.091573      1.784046  
1 1 1 -2  31  4  f 12.946  0.9195 1.8325  0.2335  2.2485  0.3342  1.4353  0.3265  14.504  1.1520 11.389  1.4335 3.115455       1.839010  
1 1 1 -2  31  5  o 5.9373  1.3538 0.3968  0.1722  0.3231  0.2070  0.5623  0.3103  5.2526  1.7153 6.6220  2.0950 -1.369359      2.707685  
1 1 1 -2  32  1  o 3.4419  1.0555 -0.0631 0.1544  0.1451  0.1940  -0.4236 0.2552  4.1093  1.6152 2.7745  1.3593 1.334757       2.111074  
1 1 1 -1  -32 4  o 4.4761  1.0687 0.2141  0.1335  -0.0718 0.2364  0.3478  0.1617  3.4572  1.5705 5.4951  1.4499 -2.037930      2.137479  
1 1 1 -1  -32 5  o 6.2886  1.0939 0.3708  0.1403  0.8132  0.2521  0.1725  0.1688  8.4097  1.5575 4.1675  1.5366 4.242214       2.187896  
1 1 1 -1  -32 6  o 14.447  0.8289 2.1669  0.2356  1.7531  0.3053  2.7761  0.3705  12.776  1.1948 16.119  1.1492 -3.342718      1.657752  
1 1 1 -1  -32 7  o 4.7143  1.1871 0.2245  0.1372  0.3199  0.2282  0.1704  0.1718  5.2615  1.8008 4.1671  1.5474 1.094346       2.374297  
1 1 1 -1  -32 8  o 4.9380  1.1411 0.2806  0.1419  0.0933  0.2313  0.3936  0.1797  4.0549  1.6978 5.8211  1.5250 -1.766192      2.282178  
1 1 1 -1  -32 9  o 9.9642  0.8997 1.0998  0.1740  0.8512  0.2530  1.3231  0.2398  8.7586  1.4443 11.170  1.0733 -2.411264      1.799480  
1 1 1 -1  -32 10 o 10.477  0.8792 1.2028  0.1807  1.0633  0.2716  1.3134  0.2420  9.8329  1.3813 11.121  1.0882 -1.288475      1.758432  
1 1 1 -1  -32 11 o 9.7886  0.9580 1.0770  0.1748  0.7518  0.2466  1.4054  0.2478  8.0635  1.5853 11.514  1.0759 -3.450312      1.915951  
1 1 1 -1  -32 12 o 17.461  1.2482 0.0000  0.0000  ?       ?       3.2957  0.4359  ?       ?      17.461  1.2482 ?              ?         
1 1 1 -1  -32 13 o 3.5584  1.0520 -0.0118 0.1473  -0.3715 0.2474  0.1859  0.1834  2.8064  1.3673 4.3104  1.5992 -1.503999      2.104039  
1 1 1 -1  -32 14 o 3.3665  1.0722 -0.1354 0.1545  0.1069  0.2462  -0.2928 0.1984  4.1848  1.7518 2.5481  1.2369 1.636686       2.144449  
1 1 1 -1  -31 1  f 13.197  0.8302 1.8750  0.2177  1.8064  0.3227  1.9323  0.2948  12.915  1.2494 13.479  1.0936 -0.5636301     1.660364  
1 1 1 -1  -31 2  o 11.893  0.8612 1.5180  0.2005  1.1658  0.2800  1.8887  0.2873  10.383  1.3485 13.403  1.0717 -3.019661      1.722497  
1 1 1 -1  -31 3  o 11.085  0.9639 1.3093  0.1956  0.8059  0.2591  1.9766  0.2983  8.4426  1.5925 13.727  1.0864 -5.284914      1.927756  
1 1 1 -1  -31 4  o 6.4554  0.9782 0.2395  0.1381  1.0658  0.2819  -0.0215 0.1584  9.8769  1.4270 3.0340  1.3383 6.842909       1.956413  
1 1 1 -1  -31 6  o 14.986  1.1086 0.0000  0.0000  ?       ?       2.3757  0.3323  ?       ?      14.986  1.1086 ?              ?         
1 1 1 -1  -31 7  o 3.2960  1.4422 -0.0067 0.1806  -0.0067 0.1806  ?       ?       3.2960  1.4422 ?       ?      ?              ?         
1 1 1 -1  -31 8  o 7.9582  1.2806 0.6794  0.2038  0.6794  0.2038  ?       ?       7.9582  1.2806 ?       ?      ?              ?         
1 1 1 -1  -31 9  o 4.3573  1.5210 0.0000  0.0000  ?       ?       0.1973  0.1634  ?       ?      4.3573  1.5210 ?              ?         
1 1 1 -1  -31 10 o 3.0395  1.3871 -0.0918 0.1890  -0.0918 0.1890  ?       ?       3.0395  1.3871 ?       ?      ?              ?         
1 1 1 -1  -31 11 o 5.5517  1.6549 0.3570  0.1974  0.3570  0.1974  ?       ?       5.5517  1.6549 ?       ?      ?              ?         
1 1 1 -1  -31 14 f 2.8680  1.3298 0.0000  0.0000  ?       ?       -0.1269 0.1822  ?       ?      2.8680  1.3298 ?              ?         
1 1 1 -1  -31 16 o 5.6695  1.1631 0.3455  0.1517  0.1500  0.2008  0.6048  0.2314  4.1715  1.6423 7.1675  1.6474 -2.995992      2.326203  
1 1 1 -1  -31 17 o 3.0928  1.4469 0.0000  0.0000  ?       ?       -0.1565 0.2219  ?       ?      3.0928  1.4469 ?              ?         
1 1 1 -1  -31 18 o 5.4226  1.8428 0.3456  0.2389  0.3456  0.2389  ?       ?       5.4226  1.8428 ?       ?      ?              ?         
1 1 1 -1  -30 1  o 4.5872  1.7462 0.1929  0.2222  0.1929  0.2222  ?       ?       4.5872  1.7462 ?       ?      ?              ?         
1 1 1 -1  -30 2  o 5.8110  1.7387 0.3861  0.2177  0.3861  0.2177  ?       ?       5.8110  1.7387 ?       ?      ?              ?         
1 1 1 -1  -30 3  o 9.0489  1.0124 0.0000  0.0000  ?       ?       0.8506  0.1832  ?       ?      9.0489  1.0124 ?              ?         
1 1 1 -1  -30 4  o 14.327  1.0062 0.0000  0.0000  ?       ?       2.1303  0.2883  ?       ?      14.327  1.0062 ?              ?         
1 1 1 -1  -30 5  o 19.024  0.7774 3.7710  0.2932  3.7122  0.3888  3.8485  0.4465  18.903  1.0283 19.145  1.1661 -0.2417507     1.554727  
1 1 1 -1  -30 8  o 6.2648  0.8945 0.4434  0.1240  0.0614  0.1759  0.8206  0.1748  3.6214  1.4961 8.9081  0.9810 -5.286705      1.789059  
1 1 1 -1  -30 9  f 9.9635  1.0439 1.0311  0.2080  1.0311  0.2080  ?       ?       9.9635  1.0439 ?       ?      ?              ?         
1 1 1 -1  -30 10 o 10.760  0.9608 0.0000  0.0000  ?       ?       1.1961  0.2068  ?       ?      10.760  0.9608 ?              ?         
1 1 1 -1  -30 11 o 8.4695  0.9155 0.7953  0.1409  0.4413  0.1953  1.1795  0.2035  6.2533  1.5641 10.686  0.9521 -4.432334      1.831069  
1 1 1 -1  -30 12 o 4.6930  1.5272 0.0000  0.0000  ?       ?       0.2369  0.1641  ?       ?      4.6930  1.5272 ?              ?         
1 1 1 -1  -30 14 o 12.349  0.9591 1.5783  0.2369  1.5783  0.2369  ?       ?       12.349  0.9591 ?       ?      ?              ?         
1 1 1 -1  -30 15 o 12.744  1.1281 0.0000  0.0000  ?       ?       1.7039  0.2875  ?       ?      12.744  1.1281 ?              ?         
1 1 1 -1  -30 16 o 7.6012  1.0230 0.6574  0.1513  1.0385  0.2188  0.3084  0.2094  9.9477  1.0999 5.2547  1.7252 4.693071       2.045994  
1 1 1 -1  -30 17 o 7.9307  1.0272 0.6973  0.1577  0.5299  0.2149  0.8928  0.2323  6.7573  1.6105 9.1041  1.2756 -2.346797      2.054466  
1 1 1 -1  -30 20 o 7.5494  1.8331 0.0000  0.0000  ?       ?       0.6923  0.2744  ?       ?      7.5494  1.8331 ?              ?         
1 1 1 -1  -30 21 o 6.3238  1.7949 0.4853  0.2376  0.4853  0.2376  ?       ?       6.3238  1.7949 ?       ?      ?              ?         
1 1 1 -1  -29 1  o 11.872  1.8306 2.2872  0.4584  2.8609  0.5283  0.5392  0.9222  16.206  1.6299 7.5372  3.2784 8.668961       3.661203  
1 1 1 -1  -29 2  o 7.8089  1.8636 0.8276  0.3754  1.0230  0.4156  -0.0395 0.8754  9.1887  2.2713 6.4291  2.9551 2.759594       3.727104  
1 1 1 -1  -29 3  o 6.0375  1.8953 0.1258  0.3628  0.0829  0.4007  0.3204  0.8544  5.0498  2.1782 7.0252  3.1022 -1.975418      3.790599  
1 1 1 -1  -29 5  o 13.787  1.0253 1.9601  0.2827  1.9601  0.2827  ?       ?       13.787  1.0253 ?       ?      ?              ?         
1 1 1 -1  -29 6  o 9.8729  0.7221 1.0068  0.1399  0.9861  0.2185  1.0212  0.1822  9.7579  1.1197 9.9879  0.9122 -0.2299757     1.444191  
1 1 1 -1  -29 7  o 13.739  0.9107 1.9313  0.2503  1.9313  0.2503  ?       ?       13.739  0.9107 ?       ?      ?              ?         
1 1 1 -1  -29 8  o 16.641  1.0583 0.0000  0.0000  ?       ?       2.8547  0.3522  ?       ?      16.641  1.0583 ?              ?         
1 1 1 -1  -29 10 o 2.9837  1.3013 0.0000  0.0000  ?       ?       -0.0159 0.1460  ?       ?      2.9837  1.3013 ?              ?         
1 1 1 -1  -29 11 o 18.190  1.0121 3.4091  0.3682  3.4091  0.3682  ?       ?       18.190  1.0121 ?       ?      ?              ?         
1 1 1 -1  -29 13 o 9.2175  0.9914 0.0000  0.0000  ?       ?       0.8770  0.1828  ?       ?      9.2175  0.9914 ?              ?         
1 1 1 -1  -29 15 o 9.6146  0.8574 0.9332  0.1463  1.6121  0.2341  0.4981  0.1874  12.514  0.9354 6.7149  1.4372 5.799492       1.714783  
1 1 1 -1  -29 16 o 9.6969  0.8159 0.9785  0.1565  0.9470  0.2051  1.0223  0.2420  9.5401  1.0747 9.8537  1.2280 -0.3135786     1.631892  
1 1 1 -1  -29 17 o 6.3353  1.5365 0.4522  0.1930  0.4522  0.1930  ?       ?       6.3353  1.5365 ?       ?      ?              ?         
1 1 1 -1  -29 19 o 3.9859  1.3753 -0.1934 0.2021  -0.1658 0.2129  -0.4448 0.6434  3.0331  1.4183 4.9387  2.3566 -1.905523      2.750532  
1 1 1 -1  -29 20 o 4.8516  1.5217 0.0735  0.2804  0.1706  0.3230  -0.2232 0.5645  4.8435  2.0158 4.8596  2.2800 -0.1609755E-01 3.043356  
1 1 1 -1  -29 21 o 14.627  1.4630 0.6634  0.2962  0.1198  0.3082  7.2425  1.0722  4.6455  1.9531 24.608  2.1786 -19.96223      2.925934  
1 1 1 -1  -29 22 o 3.2148  1.5510 -0.3516 0.2985  -0.3516 0.2985  ?       ?       3.2148  1.5510 ?       ?      ?              ?         
1 1 1 -1  -28 1  o 13.706  0.9849 1.9291  0.2700  1.9291  0.2700  ?       ?       13.706  0.9849 ?       ?      ?              ?         
1 1 1 -1  -28 2  o 3.2115  1.3485 0.0000  0.0000  ?       ?       0.0276  0.1466  ?       ?      3.2115  1.3485 ?              ?         
1 1 1 -1  -28 3  o 6.6866  1.0762 0.0000  0.0000  ?       ?       0.4616  0.1439  ?       ?      6.6866  1.0762 ?              ?         
1 1 1 -1  -28 4  o 18.231  0.8781 3.4076  0.3177  3.0359  0.4193  3.9089  0.4869  17.089  1.2268 19.373  1.2567 -2.283636      1.756184  
1 1 1 -1  -28 5  o 17.017  0.8279 3.0006  0.2815  2.9141  0.4032  3.0827  0.3931  16.762  1.2028 17.273  1.1378 -0.5107098     1.655719  
1 1 1 -1  -28 6  o 6.1928  0.9525 0.3097  0.1194  0.7722  0.2215  0.1206  0.1417  8.6081  1.2868 3.7774  1.4048 4.830766       1.905099  
1 1 1 -1  -28 7  o 11.263  0.7301 1.3123  0.1614  1.2465  0.2499  1.3594  0.2114  10.987  1.1371 11.538  0.9160 -0.5510674     1.460125  
1 1 1 -1  -28 8  o 2.8885  0.8777 -0.0670 0.1068  -0.3580 0.1811  0.0880  0.1322  2.3019  1.1333 3.4750  1.3405 -1.173135      1.755409  
1 1 1 -1  -28 9  o 23.413  1.0759 5.5146  0.4859  4.7786  0.5987  6.9351  0.8318  21.335  1.4031 25.491  1.6316 -4.155361      2.151897  
1 1 1 -1  -28 10 o 2.5099  0.8489 -0.2001 0.1121  -0.1691 0.1902  -0.2166 0.1388  2.8554  1.3368 2.1644  1.0468 0.6909401      1.697878  
1 1 1 -1  -28 11 o 3.8952  1.0699 0.1077  0.1130  0.1341  0.2007  0.0954  0.1367  4.2316  1.6477 3.5588  1.3652 0.6727784      2.139780  
1 1 1 -1  -28 12 o 17.500  1.1606 0.0000  0.0000  ?       ?       3.1739  0.4062  ?       ?      17.500  1.1606 ?              ?         
1 1 1 -1  -28 13 o 5.5792  0.9116 0.3414  0.1246  -0.0133 0.1869  0.6253  0.1672  3.3796  1.4729 7.7789  1.0745 -4.399253      1.823176  
1 1 1 -1  -28 14 o 8.9752  0.9902 0.8341  0.1596  0.3124  0.2052  1.6313  0.2537  5.3624  1.7047 12.588  1.0078 -7.225668      1.980305  
1 1 1 -1  -28 15 f 4.2958  1.1220 0.0813  0.1376  0.3358  0.2240  -0.0731 0.1744  5.5667  1.7818 3.0249  1.3639 2.541862       2.243901  
1 1 1 -1  -28 16 f 10.453  0.8456 1.1174  0.1752  1.3280  0.2683  0.9609  0.2314  11.299  1.1874 9.6061  1.2044 1.693080       1.691294  
1 1 1 -1  -28 17 o 5.0417  1.2397 0.2636  0.1528  0.2652  0.2290  0.2624  0.2051  5.0838  1.7979 4.9997  1.7073 0.8408499E-01  2.479360  
1 1 1 -1  -28 18 o 3.9829  1.1234 0.0767  0.1434  0.2085  0.2015  -0.0586 0.2042  4.6350  1.6820 3.3308  1.4897 1.304181       2.246824  
1 1 1 -1  -28 19 o 2.8817  1.3835 0.0000  0.0000  ?       ?       -0.2923 0.2304  ?       ?      2.8817  1.3835 ?              ?         
1 1 1 -1  -28 20 o 5.7228  1.0260 0.1525  0.1634  -0.2707 0.2070  0.8527  0.2663  2.7152  1.3054 8.7303  1.5832 -6.015053      2.051960  
1 1 1 -1  -28 21 o 3.9187  1.1665 -0.0722 0.1631  -0.2594 0.2043  0.2577  0.2711  2.7143  1.3030 5.1231  1.9351 -2.408861      2.332907  
1 1 1 -1  -28 22 o 5.3319  1.8303 0.3223  0.2358  0.3223  0.2358  ?       ?       5.3319  1.8303 ?       ?      ?              ?         
1 1 1 -1  -28 24 o 10.297  1.5988 0.0000  0.0000  ?       ?       1.2046  0.3292  ?       ?      10.297  1.5988 ?              ?         
1 1 1 -1  -28 25 o 3.5598  1.6227 -0.0853 0.2572  -0.0853 0.2572  ?       ?       3.5598  1.6227 ?       ?      ?              ?         
1 1 1 -1  -27 1  o 9.1189  1.1457 0.8539  0.2089  0.8539  0.2089  ?       ?       9.1189  1.1457 ?       ?      ?              ?         
1 1 1 -1  -27 2  o 10.345  0.7228 1.0883  0.1440  0.7330  0.1949  1.5154  0.2137  8.4622  1.1516 12.227  0.8739 -3.764942      1.445693  
1 1 1 -1  -27 4  o 7.3186  0.8425 0.4512  0.1107  1.0900  0.2044  0.1859  0.1317  10.359  0.9865 4.2784  1.3660 6.080431       1.684979  
1 1 1 -1  -27 5  o 10.487  1.0020 1.1176  0.2102  1.1176  0.2102  ?       ?       10.487  1.0020 ?       ?      ?              ?         
1 1 1 -1  -27 6  o 5.5890  1.2515 0.0000  0.0000  ?       ?       0.3325  0.1364  ?       ?      5.5890  1.2515 ?              ?         
1 1 1 -1  -27 9  o 22.005  1.0563 4.9294  0.4649  4.9294  0.4649  ?       ?       22.005  1.0563 ?       ?      ?              ?         
1 1 1 -1  -27 10 o 7.2963  0.8399 0.4776  0.1110  0.9882  0.1960  0.2363  0.1347  9.8624  0.9935 4.7302  1.3546 5.132209       1.679864  
1 1 1 -1  -27 11 o 14.140  0.8786 2.0244  0.2485  2.0244  0.2485  ?       ?       14.140  0.8786 ?       ?      ?              ?         
1 1 1 -1  -27 12 o 19.875  0.8835 3.9128  0.3371  4.5511  0.5789  3.5856  0.4146  21.004  1.3782 18.746  1.1057 2.258097       1.766937  
1 1 1 -1  -27 13 o 10.873  0.9217 0.0000  0.0000  ?       ?       1.2001  0.2004  ?       ?      10.873  0.9217 ?              ?         
1 1 1 -1  -27 14 o 10.928  0.9083 1.2144  0.1985  1.2144  0.1985  ?       ?       10.928  0.9083 ?       ?      ?              ?         
1 1 1 -1  -27 15 o 5.4506  1.5148 0.0000  0.0000  ?       ?       0.3236  0.1710  ?       ?      5.4506  1.5148 ?              ?         
1 1 1 -1  -27 16 o 13.579  0.9898 0.0000  0.0000  ?       ?       1.8909  0.2688  ?       ?      13.579  0.9898 ?              ?         
1 1 1 -1  -27 17 o 11.631  0.9083 1.3854  0.2113  1.3854  0.2113  ?       ?       11.631  0.9083 ?       ?      ?              ?         
1 1 1 -1  -27 18 o 7.8503  1.2183 0.6411  0.1913  0.6411  0.1913  ?       ?       7.8503  1.2183 ?       ?      ?              ?         
1 1 1 -1  -27 19 o 10.321  1.2705 0.0000  0.0000  ?       ?       1.1153  0.2623  ?       ?      10.321  1.2705 ?              ?         
1 1 1 -1  -27 20 o 4.3179  1.7543 0.0000  0.0000  ?       ?       0.1170  0.2377  ?       ?      4.3179  1.7543 ?              ?         
1 1 1 -1  -27 21 o 9.2647  1.3885 0.0000  0.0000  ?       ?       0.9150  0.2573  ?       ?      9.2647  1.3885 ?              ?         
1 1 1 -1  -27 22 o 8.5744  1.6741 0.0000  0.0000  ?       ?       0.8323  0.2769  ?       ?      8.5744  1.6741 ?              ?         
1 1 1 -1  -27 23 o 4.1105  1.3028 -0.1148 0.2283  0.1142  0.3330  -0.3179 0.3136  4.7662  2.0183 3.4548  1.6478 1.311440       2.605565  
1 1 1 -1  -27 24 o 5.7361  1.6095 0.3507  0.2770  0.2925  0.4033  0.4027  0.3810  5.5492  2.2748 5.9231  2.2776 -0.3739562     3.219013  
1 1 1 -1  -27 25 o 7.2993  1.3295 0.2765  0.2240  -0.1222 0.2573  1.5216  0.4548  3.4851  1.6020 11.113  2.1221 -7.628242      2.658906  
1 1 1 -1  -27 26 o 2.8640  1.3939 -0.3737 0.2550  -0.3737 0.2550  ?       ?       2.8640  1.3939 ?       ?      ?              ?         
1 1 1 -1  -26 1  o 12.907  0.9341 1.6881  0.2411  1.6881  0.2411  ?       ?       12.907  0.9341 ?       ?      ?              ?         
1 1 1 -1  -26 2  o 16.762  0.9297 2.8443  0.3117  2.8443  0.3117  ?       ?       16.762  0.9297 ?       ?      ?              ?         
1 1 1 -1  -26 3  o 23.133  0.8150 5.4172  0.3732  5.2517  0.4906  5.6444  0.5750  22.741  1.0786 23.525  1.2222 -0.7838459     1.630100  
1 1 1 -1  -26 5  o 22.114  0.7948 4.8903  0.3454  4.5834  0.4433  5.3647  0.5511  21.268  1.0422 22.960  1.2002 -1.692272      1.589537  
1 1 1 -1  -26 6  o 18.104  0.7132 3.2318  0.2519  2.9576  0.3173  3.6984  0.4140  17.110  0.9273 19.098  1.0839 -1.987495      1.426482  
1 1 1 -1  -26 8  o 27.507  1.2203 7.6999  0.6713  7.6999  0.6713  ?       ?       27.507  1.2203 ?       ?      ?              ?         
1 1 1 -1  -26 9  o 18.217  0.6779 3.2553  0.2418  2.8993  0.3061  3.8453  0.3941  16.944  0.9033 19.489  1.0111 -2.545317      1.355852  
1 1 1 -1  -26 11 o 9.4959  0.6375 0.9005  0.1203  1.0098  0.1833  0.8178  0.1594  9.9943  0.9171 8.9976  0.8857 0.9966316      1.274990  
1 1 1 -1  -26 12 o 14.845  1.1571 2.2445  0.3435  2.2445  0.3435  ?       ?       14.845  1.1571 ?       ?      ?              ?         
1 1 1 -1  -26 13 o 18.859  0.6939 3.5864  0.2597  3.4456  0.3437  3.7738  0.3965  18.444  0.9317 19.275  1.0284 -0.8316879     1.387701  
1 1 1 -1  -26 14 o 12.207  0.8785 1.5084  0.2145  1.5084  0.2145  ?       ?       12.207  0.8785 ?       ?      ?              ?         
1 1 1 -1  -26 15 o 20.143  0.9680 4.1189  0.3900  4.1189  0.3900  ?       ?       20.143  0.9680 ?       ?      ?              ?         
1 1 1 -1  -26 16 o 13.594  0.8382 1.8692  0.2279  1.8692  0.2279  ?       ?       13.594  0.8382 ?       ?      ?              ?         
1 1 1 -1  -26 18 o 13.547  1.0043 0.0000  0.0000  ?       ?       1.8806  0.2721  ?       ?      13.547  1.0043 ?              ?         
1 1 1 -1  -26 19 o 3.7582  1.0721 0.0445  0.1376  0.1811  0.1758  -0.1714 0.2210  4.3829  1.5727 3.1335  1.4574 1.249382       2.144139  
1 1 1 -1  -26 20 o 11.439  0.9324 1.3409  0.2133  1.3409  0.2133  ?       ?       11.439  0.9324 ?       ?      ?              ?         
1 1 1 -1  -26 21 o 10.232  1.1103 1.0839  0.2272  1.0839  0.2272  ?       ?       10.232  1.1103 ?       ?      ?              ?         
1 1 1 -1  -26 22 o 4.9846  1.1133 -0.1385 0.1692  -0.5349 0.2053  0.6993  0.2985  2.2188  1.1089 7.7504  1.9308 -5.531589      2.226572  
1 1 1 -1  -26 23 o 4.3191  1.2490 0.1076  0.1754  0.1949  0.2193  -0.0476 0.2923  4.6174  1.7416 4.0208  1.7908 0.5965648      2.498008  
1 1 1 -1  -26 25 o 4.0289  1.2351 -0.0904 0.1826  -0.2625 0.2242  0.2492  0.3149  2.8728  1.3756 5.1851  2.0518 -2.312259      2.470288  
1 1 1 -1  -26 27 o 3.2903  1.5256 -0.1374 0.2398  -0.1374 0.2398  ?       ?       3.2903  1.5256 ?       ?      ?              ?         
1 1 1 -1  -25 1  o 5.6391  1.6612 0.1458  0.2890  0.3032  0.3139  -0.7301 0.7405  5.8185  2.1004 5.4598  2.5743 0.3586841      3.322423  
1 1 1 -1  -25 2  o 13.317  1.8125 2.4674  0.4182  3.0900  0.4921  0.8487  0.7934  17.410  1.4131 9.2236  3.3382 8.186500       3.624954  
1 1 1 -1  -25 3  o 24.215  1.5013 5.9737  0.6994  8.6165  1.0730  4.0218  0.9222  28.885  1.8574 19.545  2.3590 9.339748       3.002503  
1 1 1 -1  -25 4  o 37.335  1.6175 14.267  1.2078  14.267  1.2078  ?       ?       37.335  1.6175 ?       ?      ?              ?         
1 1 1 -1  -25 5  o 9.3154  0.6640 0.8272  0.1203  1.1170  0.1994  0.6613  0.1509  10.529  0.9470 8.1022  0.9311 2.426312       1.328055  
1 1 1 -1  -25 6  o 24.962  1.1389 6.2985  0.5686  6.2985  0.5686  ?       ?       24.962  1.1389 ?       ?      ?              ?         
1 1 1 -1  -25 7  o 12.885  0.8647 1.6706  0.2228  1.6706  0.2228  ?       ?       12.885  0.8647 ?       ?      ?              ?         
1 1 1 -1  -25 8  o 28.016  1.2317 7.9484  0.6902  7.9484  0.6902  ?       ?       28.016  1.2317 ?       ?      ?              ?         
1 1 1 -1  -25 9  o 11.872  0.5831 1.3830  0.1367  1.6595  0.2149  1.1951  0.1771  12.844  0.8366 10.901  0.8124 1.942411       1.166149  
1 1 1 -1  -25 10 o 20.050  0.7240 4.0693  0.2881  4.1532  0.3864  3.9642  0.4322  20.297  0.9518 19.804  1.0912 0.4925137      1.447993  
1 1 1 -1  -25 11 o 16.527  0.8988 2.7525  0.2971  2.7525  0.2971  ?       ?       16.527  0.8988 ?       ?      ?              ?         
1 1 1 -1  -25 12 o 6.6397  1.5595 0.4688  0.2038  0.4688  0.2038  ?       ?       6.6397  1.5595 ?       ?      ?              ?         
1 1 1 -1  -25 13 o 8.8639  0.6504 0.7523  0.1117  1.0827  0.1805  0.5470  0.1423  10.366  0.8707 7.3617  0.9663 3.004473       1.300715  
1 1 1 -1  -25 14 o 19.119  0.9215 3.6898  0.3524  3.6898  0.3524  ?       ?       19.119  0.9215 ?       ?      ?              ?         
1 1 1 -1  -25 15 o 18.100  0.9142 3.3103  0.3309  3.3103  0.3309  ?       ?       18.100  0.9142 ?       ?      ?              ?         
1 1 1 -1  -25 16 o 4.1978  1.6636 0.0000  0.0000  ?       ?       0.1074  0.2073  ?       ?      4.1978  1.6636 ?              ?         
1 1 1 -1  -25 17 o 16.830  1.1339 3.1864  0.2961  3.3595  0.3339  2.5486  0.6410  18.209  0.9169 15.451  2.0742 2.757918       2.267852  
1 1 1 -1  -25 18 o 12.889  1.4011 1.9859  0.3066  2.3356  0.3768  1.3005  0.5276  15.094  1.2484 10.685  2.5088 4.408702       2.802254  
1 1 1 -1  -25 19 o 14.758  1.1638 1.4456  0.2572  1.0980  0.2747  3.9210  0.7331  10.320  1.3310 19.197  1.9095 -8.877295      2.327616  
1 1 1 -1  -25 20 o 6.9260  1.5191 0.1561  0.2086  -0.0458 0.2269  1.2562  0.5297  3.6130  1.5967 10.239  2.5849 -6.626100      3.038294  
1 1 1 -1  -25 21 o 12.400  1.1806 1.5958  0.2928  1.5958  0.2928  ?       ?       12.400  1.1806 ?       ?      ?              ?         
1 1 1 -1  -25 22 o 2.9267  1.4214 0.0000  0.0000  ?       ?       -0.4134 0.2626  ?       ?      2.9267  1.4214 ?              ?         
1 1 1 -1  -25 23 o 5.7288  1.1876 0.3877  0.1599  0.5287  0.1967  0.1131  0.2745  6.9281  1.4646 4.5296  1.8699 2.398467       2.375214  
1 1 1 -1  -25 24 o 3.1232  1.5121 0.0000  0.0000  ?       ?       -0.4206 0.2924  ?       ?      3.1232  1.5121 ?              ?         
1 1 1 -1  -25 25 o 4.1310  1.6620 0.1162  0.2105  0.1162  0.2105  ?       ?       4.1310  1.6620 ?       ?      ?              ?         
1 1 1 -1  -25 26 o 5.8100  0.9319 0.2250  0.1903  0.8681  0.2379  -0.9202 0.3174  9.0107  1.3199 2.6094  1.3160 6.401324       1.863830  
1 1 1 -1  -25 27 o 6.8514  2.1846 0.0000  0.0000  ?       ?       0.5814  0.3369  ?       ?      6.8514  2.1846 ?              ?         
1 1 1 -1  -25 28 o 3.6855  1.6165 0.0092  0.2281  0.0092  0.2281  ?       ?       3.6855  1.6165 ?       ?      ?              ?         
1 1 1 -1  -24 1  o 25.154  0.8652 6.4147  0.4344  6.7898  0.6097  6.0279  0.6192  25.914  1.1764 24.395  1.2691 1.519154       1.730475  
1 1 1 -1  -24 2  o 10.089  0.7886 0.0000  0.0000  ?       ?       1.0226  0.1591  ?       ?      10.089  0.7886 ?              ?         
1 1 1 -1  -24 3  o 35.688  1.5406 12.950  1.0996  12.950  1.0996  ?       ?       35.688  1.5406 ?       ?      ?              ?         
1 1 1 -1  -24 4  o 11.331  0.6422 1.2878  0.1453  1.1903  0.2004  1.3959  0.2109  10.879  0.9212 11.783  0.8949 -0.9041567     1.284307  
1 1 1 -1  -24 5  f 20.426  0.9922 4.1999  0.4054  4.1999  0.4054  ?       ?       20.426  0.9922 ?       ?      ?              ?         
1 1 1 -1  -24 6  o 31.153  1.3490 9.8223  0.8405  9.8223  0.8405  ?       ?       31.153  1.3490 ?       ?      ?              ?         
1 1 1 -1  -24 7  f 23.971  1.0737 5.7901  0.5147  5.7901  0.5147  ?       ?       23.971  1.0737 ?       ?      ?              ?         
1 1 1 -1  -24 8  o 10.520  0.8325 0.0000  0.0000  ?       ?       1.1118  0.1752  ?       ?      10.520  0.8325 ?              ?         
1 1 1 -1  -24 9  o 3.3272  1.2595 0.0000  0.0000  ?       ?       0.0802  0.1150  ?       ?      3.3272  1.2595 ?              ?         
1 1 1 -1  -24 10 o 13.438  0.6159 1.8167  0.1641  1.8266  0.2186  1.8040  0.2485  13.485  0.8104 13.391  0.9278 0.9328079E-01  1.231898  
1 1 1 -1  -24 11 o 4.3161  1.2908 0.0000  0.0000  ?       ?       0.1906  0.1200  ?       ?      4.3161  1.2908 ?              ?         
1 1 1 -1  -24 12 o 8.7435  1.2383 0.7738  0.2165  0.7738  0.2165  ?       ?       8.7435  1.2383 ?       ?      ?              ?         
1 1 1 -1  -24 13 o 19.015  0.9185 3.6401  0.3493  3.6401  0.3493  ?       ?       19.015  0.9185 ?       ?      ?              ?         
1 1 1 -1  -24 14 o 17.680  0.6680 3.1691  0.2345  3.3812  0.3203  2.9241  0.3442  18.331  0.8736 17.029  1.0107 1.301737       1.335932  
1 1 1 -1  -24 15 o 11.836  0.8112 1.4096  0.1920  1.4096  0.1920  ?       ?       11.836  0.8112 ?       ?      ?              ?         
1 1 1 -1  -24 16 o 14.500  0.6129 2.0117  0.1717  1.7357  0.2119  2.5389  0.2928  13.133  0.8068 15.867  0.9228 -2.734917      1.225748  
1 1 1 -1  -24 17 o 20.192  0.7000 4.1172  0.2818  4.0583  0.3829  4.1868  0.4164  20.042  0.9552 20.342  1.0234 -0.2994709     1.399944  
1 1 1 -1  -24 18 o 13.090  0.8315 1.7290  0.2177  1.7290  0.2177  ?       ?       13.090  0.8315 ?       ?      ?              ?         
1 1 1 -1  -24 19 o 15.750  0.8474 2.5081  0.2669  2.5081  0.2669  ?       ?       15.750  0.8474 ?       ?      ?              ?         
1 1 1 -1  -24 20 f 15.012  0.8710 2.2811  0.2615  2.2811  0.2615  ?       ?       15.012  0.8710 ?       ?      ?              ?         
1 1 1 -1  -24 21 o 11.941  0.9029 1.4472  0.2156  1.4472  0.2156  ?       ?       11.941  0.9029 ?       ?      ?              ?         
1 1 1 -1  -24 22 o 8.5407  1.6763 0.0000  0.0000  ?       ?       0.8029  0.2761  ?       ?      8.5407  1.6763 ?              ?         
1 1 1 -1  -24 24 o 7.8877  1.3447 0.2178  0.1868  -0.0058 0.2001  1.7386  0.5218  3.5282  1.5308 12.247  2.2113 -8.718971      2.689475  
1 1 1 -1  -24 25 o 8.7630  1.2477 0.3412  0.2188  -0.0431 0.2410  2.1444  0.5220  3.6839  1.6345 13.842  1.8855 -10.15822      2.495329  
1 1 1 -1  -24 26 o 6.1428  2.0824 0.0000  0.0000  ?       ?       0.4332  0.3051  ?       ?      6.1428  2.0824 ?              ?         
1 1 1 -1  -24 27 f 5.4656  1.8954 0.3293  0.2534  0.3293  0.2534  ?       ?       5.4656  1.8954 ?       ?      ?              ?         
1 1 1 -1  -24 28 o 8.7304  1.3892 0.8274  0.2426  0.8274  0.2426  ?       ?       8.7304  1.3892 ?       ?      ?              ?         
1 1 1 -1  -24 29 o 7.0010  1.1524 0.3122  0.1883  -0.0480 0.2200  1.2964  0.3637  3.4161  1.5365 10.586  1.7179 -7.169840      2.304782  
1 1 1 -1  -23 1  o 20.851  1.0094 4.3759  0.4210  4.3759  0.4210  ?       ?       20.851  1.0094 ?       ?      ?              ?         
1 1 1 -1  -23 2  o 32.151  1.3927 10.454  0.8955  10.454  0.8955  ?       ?       32.151  1.3927 ?       ?      ?              ?         
1 1 1 -1  -23 3  o 7.8044  0.7311 0.6288  0.1085  0.5560  0.1782  0.6718  0.1368  7.4281  1.1997 8.1808  0.8359 -0.7527499     1.462200  
1 1 1 -1  -23 4  o 40.415  1.2464 16.593  1.0073  16.890  1.4185  16.291  1.4306  40.788  1.7388 40.042  1.7863 0.7466164      2.492898  
1 1 1 -1  -23 5  o 30.177  0.9491 9.1849  0.5718  9.1542  0.7845  9.2196  0.8350  30.131  1.3019 30.223  1.3815 -0.9176826E-01 1.898245  
1 1 1 -1  -23 6  o 19.197  0.6832 3.7064  0.2612  3.7526  0.3547  3.6518  0.3860  19.332  0.9175 19.062  1.0125 0.2697754      1.366344  
1 1 1 -1  -23 7  o 7.0978  0.7559 0.4418  0.1107  -0.0231 0.1381  1.2752  0.1850  2.9216  1.2698 11.274  0.8203 -8.352575      1.511708  
1 1 1 -1  -23 8  o 29.899  1.2870 9.0125  0.7696  9.0125  0.7696  ?       ?       29.899  1.2870 ?       ?      ?              ?         
1 1 1 -1  -23 9  o 18.684  0.6652 3.5113  0.2482  3.7149  0.3495  3.3041  0.3525  19.234  0.9085 18.134  0.9719 1.100115       1.330430  
1 1 1 -1  -23 10 o 14.393  0.5825 2.0573  0.1655  1.9522  0.2150  2.2102  0.2592  13.950  0.7708 14.836  0.8737 -0.8866091     1.165086  
1 1 1 -1  -23 11 o 27.293  1.1821 7.5108  0.6453  7.5108  0.6453  ?       ?       27.293  1.1821 ?       ?      ?              ?         
1 1 1 -1  -23 12 o 43.360  1.6624 18.818  1.3090  21.049  2.4825  17.958  1.5406  44.794  2.7710 41.927  1.8372 2.866142       3.324763  
1 1 1 -1  -23 13 o 24.946  0.7973 6.1697  0.3941  7.0857  0.6101  5.5139  0.5162  26.504  1.1510 23.388  1.1036 3.115507       1.594586  
1 1 1 -1  -23 14 o 18.668  0.6601 3.5162  0.2454  3.6455  0.3357  3.3678  0.3597  19.044  0.8814 18.292  0.9831 0.7512245      1.320299  
1 1 1 -1  -23 15 o 11.784  0.8349 0.0000  0.0000  ?       ?       1.3958  0.1968  ?       ?      11.784  0.8349 ?              ?         
1 1 1 -1  -23 16 o 9.5343  0.8045 0.9137  0.1534  0.9137  0.1534  ?       ?       9.5343  0.8045 ?       ?      ?              ?         
1 1 1 -1  -23 17 o 8.1438  0.7236 0.6574  0.1159  0.5080  0.1540  0.8523  0.1759  7.0915  1.0861 9.1961  0.9565 -2.104547      1.447179  
1 1 1 -1  -23 18 o 15.603  0.8289 2.4509  0.2587  2.4509  0.2587  ?       ?       15.603  0.8289 ?       ?      ?              ?         
1 1 1 -1  -23 19 o 14.459  0.8490 2.1204  0.2453  2.2574  0.3549  1.9952  0.3393  14.907  1.1904 14.011  1.2110 0.8962803      1.698097  
1 1 1 -1  -23 20 o 11.233  1.0558 1.1880  0.2144  2.0952  0.3656  0.7122  0.2647  14.318  1.2765 8.1468  1.6820 6.171639       2.111507  
1 1 1 -1  -23 21 o 21.178  1.0419 4.5863  0.4378  5.0682  0.6725  4.2316  0.5769  22.110  1.5207 20.247  1.4246 1.863081       2.083747  
1 1 1 -1  -23 22 o 16.404  1.4059 0.0000  0.0000  ?       ?       2.7786  0.4612  ?       ?      16.404  1.4059 ?              ?         
1 1 1 -1  -23 23 o 10.984  0.8207 1.2620  0.1729  1.3157  0.2188  1.1728  0.2821  11.350  0.9640 10.617  1.3285 0.7332926      1.641348  
1 1 1 -1  -23 27 o 5.3923  1.3800 0.2275  0.1859  0.0930  0.2233  0.5307  0.3353  4.1017  1.6890 6.6829  2.1829 -2.581275      2.760076  
1 1 1 -1  -23 28 o 3.5184  1.5440 -0.0132 0.2083  -0.0132 0.2083  ?       ?       3.5184  1.5440 ?       ?      ?              ?         
1 1 1 -1  -23 29 o 5.8950  2.4904 0.0000  0.0000  ?       ?       0.2925  0.5050  ?       ?      5.8950  2.4904 ?              ?         
1 1 1 -1  -23 30 o 5.7232  1.5206 0.3731  0.2109  0.3830  0.2350  0.3324  0.4776  5.6619  1.8266 5.7845  2.4317 -0.1226583     3.041289  
1 1 1 -1  -22 1  o 19.795  0.7230 3.9146  0.2835  3.7824  0.3733  4.0947  0.4358  19.408  0.9618 20.182  1.0797 -0.7745647     1.445953  
1 1 1 -1  -22 2  o 20.275  0.7259 4.0449  0.2865  3.7873  0.3605  4.4858  0.4717  19.426  0.9280 21.125  1.1165 -1.698509      1.451829  
1 1 1 -1  -22 3  o 41.906  1.7796 17.781  1.4915  17.781  1.4915  ?       ?       41.906  1.7796 ?       ?      ?              ?         
1 1 1 -1  -22 4  o 17.850  0.9010 3.1959  0.3216  3.1959  0.3216  ?       ?       17.850  0.9010 ?       ?      ?              ?         
1 1 1 -1  -22 5  o 29.329  0.9192 8.6591  0.5387  8.7406  0.7486  8.5716  0.7759  29.476  1.2698 29.182  1.3294 0.2947102      1.838376  
1 1 1 -1  -22 6  o 39.402  1.1956 15.679  0.9418  16.124  1.3526  15.260  1.3122  39.944  1.6932 38.860  1.6884 1.083290       2.391114  
1 1 1 -1  -22 7  o 13.074  0.5881 1.7033  0.1532  1.5975  0.2062  1.8337  0.2289  12.624  0.8168 13.523  0.8464 -0.8996630     1.176299  
1 1 1 -1  -22 8  o 26.026  0.8424 6.7875  0.4376  7.4181  0.6381  6.2276  0.6012  27.166  1.1745 24.887  1.2080 2.278845       1.684787  
1 1 1 -1  -22 9  o 39.021  1.1815 15.393  0.9219  15.424  1.2941  15.360  1.3138  39.065  1.6563 38.977  1.6853 0.8820343E-01  2.362985  
1 1 1 -1  -22 10 o 15.564  0.5899 2.4239  0.1831  2.3599  0.2490  2.4994  0.2703  15.341  0.8116 15.786  0.8562 -0.4443121     1.179723  
1 1 1 -1  -22 11 o 11.853  0.5514 1.4036  0.1304  1.3421  0.1769  1.4768  0.1929  11.570  0.7644 12.135  0.7948 -0.5656614     1.102749  
1 1 1 -1  -22 12 o 41.705  1.7720 17.652  1.4780  17.652  1.4780  ?       ?       41.705  1.7720 ?       ?      ?              ?         
1 1 1 -1  -22 13 o 12.547  0.5534 1.5824  0.1385  1.7183  0.1955  1.4456  0.1961  13.091  0.7468 12.004  0.8168 1.086882       1.106763  
1 1 1 -1  -22 14 o 29.708  1.2707 8.9011  0.7550  8.9011  0.7550  ?       ?       29.708  1.2707 ?       ?      ?              ?         
1 1 1 -1  -22 15 o 18.343  0.8489 3.3800  0.3115  3.3800  0.3115  ?       ?       18.343  0.8489 ?       ?      ?              ?         
1 1 1 -1  -22 16 o 20.468  0.7027 4.2160  0.2870  4.5969  0.4108  3.8526  0.4012  21.375  0.9608 19.560  1.0257 1.815136       1.405422  
1 1 1 -1  -22 17 o 11.759  0.5995 1.3896  0.1405  1.3886  0.1911  1.3909  0.2073  11.756  0.8129 11.761  0.8813 -0.5063057E-02 1.198929  
1 1 1 -1  -22 18 o 26.924  0.8550 7.3375  0.4601  7.4880  0.6450  7.1815  0.6566  27.212  1.1852 26.637  1.2326 0.5747890      1.709919  
1 1 1 -1  -22 19 o 18.561  0.6689 3.4731  0.2474  3.4837  0.3360  3.4606  0.3656  18.598  0.9033 18.523  0.9869 0.7448387E-01  1.337877  
1 1 1 -1  -22 20 o 18.666  0.6891 3.5205  0.2561  3.5542  0.3470  3.4802  0.3795  18.773  0.9241 18.560  1.0225 0.2138100      1.378162  
1 1 1 -1  -22 21 o 10.537  0.7844 1.1738  0.1569  1.3189  0.2012  0.9491  0.2505  11.430  0.8802 9.6434  1.2986 1.786749       1.568833  
1 1 1 -1  -22 22 f 16.966  0.7277 2.8722  0.2430  3.7033  0.3691  2.2364  0.3228  19.110  0.9656 14.823  1.0889 4.287541       1.455377  
1 1 1 -1  -22 23 o 11.086  0.9534 1.2471  0.2114  1.2471  0.2114  ?       ?       11.086  0.9534 ?       ?      ?              ?         
1 1 1 -1  -22 24 o 11.978  0.7934 1.4382  0.1841  1.3420  0.2301  1.6094  0.3071  11.465  1.0035 12.491  1.2293 -1.026225      1.586889  
1 1 1 -1  -22 25 f 6.2188  1.6737 0.3451  0.2823  0.5391  0.4617  0.2293  0.3568  6.9946  2.5451 5.4430  2.1744 1.551685       3.347418  
1 1 1 -1  -22 26 o 10.948  1.5481 1.3816  0.3254  1.4167  0.4892  1.3538  0.4358  11.001  2.2983 10.895  2.0747 0.1061935      3.096251  
1 1 1 -1  -22 27 o 5.6431  1.3690 -0.0306 0.1745  -0.2147 0.1908  0.9109  0.4316  2.7120  1.2907 8.5741  2.4147 -5.862039      2.737985  
1 1 1 -1  -22 28 o 8.4880  1.2537 0.7621  0.2128  0.7621  0.2128  ?       ?       8.4880  1.2537 ?       ?      ?              ?         
1 1 1 -1  -22 29 o 4.9030  1.2555 -0.0292 0.1686  -0.2498 0.1949  0.6279  0.3364  2.6471  1.2712 7.1588  2.1655 -4.511714      2.511071  
1 1 1 -1  -22 30 o 5.3198  1.7026 0.3192  0.2045  0.3192  0.2045  ?       ?       5.3198  1.7026 ?       ?      ?              ?         
1 1 1 -1  -22 31 o 2.5132  1.2277 -0.3360 0.2042  -0.3360 0.2042  ?       ?       2.5132  1.2277 ?       ?      ?              ?         
1 1 1 -1  -21 1  o 16.548  0.8925 2.7449  0.2954  2.7449  0.2954  ?       ?       16.548  0.8925 ?       ?      ?              ?         
1 1 1 -1  -21 2  o 43.413  1.3200 18.923  1.1420  20.378  1.7059  17.742  1.5373  44.908  1.8994 41.918  1.8337 2.990723       2.640085  
1 1 1 -1  -21 3  o 30.934  0.9638 9.6227  0.5960  9.8104  0.8366  9.4293  0.8493  31.244  1.3389 30.625  1.3867 0.6185207      1.927579  
1 1 1 -1  -21 4  o 21.673  0.9908 4.7098  0.4295  4.7098  0.4295  ?       ?       21.673  0.9908 ?       ?      ?              ?         
1 1 1 -1  -21 5  o 47.689  1.4337 22.977  1.3665  22.631  1.8923  23.355  1.9755  47.321  1.9994 48.058  2.0553 -0.7366905     2.867401  
1 1 1 -1  -21 6  o 36.369  1.5401 13.310  1.1202  13.310  1.1202  ?       ?       36.369  1.5401 ?       ?      ?              ?         
1 1 1 -1  -21 7  o 12.165  0.8585 0.0000  0.0000  ?       ?       1.4829  0.2089  ?       ?      12.165  0.8585 ?              ?         
1 1 1 -1  -21 8  o 28.766  1.2319 8.3089  0.7087  8.3089  0.7087  ?       ?       28.766  1.2319 ?       ?      ?              ?         
1 1 1 -1  -21 9  o 34.123  1.0366 11.609  0.7033  12.679  1.0669  10.787  0.9354  35.495  1.5029 32.751  1.4280 2.744499       2.073176  
1 1 1 -1  -21 10 o 11.319  0.7695 1.2834  0.1742  1.2834  0.1742  ?       ?       11.319  0.7695 ?       ?      ?              ?         
1 1 1 -1  -21 11 o 35.308  1.0702 12.553  0.7553  12.495  1.0507  12.615  1.0866  35.227  1.4914 35.389  1.5352 -0.1616974     2.140355  
1 1 1 -1  -21 12 o 32.991  1.0074 10.960  0.6645  11.011  0.9311  10.907  0.9487  33.072  1.4077 32.910  1.4414 0.1619682      2.014775  
1 1 1 -1  -21 14 o 32.966  1.4078 10.958  0.9282  10.958  0.9282  ?       ?       32.966  1.4078 ?       ?      ?              ?         
1 1 1 -1  -21 15 o 14.205  0.7490 2.0233  0.2128  2.0233  0.2128  ?       ?       14.205  0.7490 ?       ?      ?              ?         
1 1 1 -1  -21 16 o 4.9205  0.9362 0.2341  0.0967  0.1412  0.1258  0.3689  0.1514  3.9082  1.3369 5.9329  1.3110 -2.024679      1.872470  
1 1 1 -1  -21 17 o 31.089  0.9533 9.7420  0.5916  10.275  0.8702  9.2840  0.8067  31.873  1.3651 30.306  1.3310 1.567415       1.906557  
1 1 1 -1  -21 18 o 14.663  0.6161 2.0639  0.1734  1.8428  0.2125  2.5042  0.2999  13.547  0.7843 15.778  0.9503 -2.230414      1.232132  
1 1 1 -1  -21 19 o 30.516  0.9446 9.4330  0.5764  9.6876  0.8239  9.1889  0.8066  30.920  1.3323 30.112  1.3393 0.8085632      1.889151  
1 1 1 -1  -21 21 o 13.444  0.8123 1.8191  0.2184  1.8191  0.2184  ?       ?       13.444  0.8123 ?       ?      ?              ?         
1 1 1 -1  -21 23 o 5.9762  1.1189 0.4049  0.1356  0.4715  0.1650  0.2665  0.2379  6.6833  1.2800 5.2691  1.8356 1.414248       2.237842  
1 1 1 -1  -21 24 o 3.4237  1.5628 0.0000  0.0000  ?       ?       -0.1454 0.2402  ?       ?      3.4237  1.5628 ?              ?         
1 1 1 -1  -21 25 o 3.0886  1.3725 -0.0531 0.1708  -0.0531 0.1708  ?       ?       3.0886  1.3725 ?       ?      ?              ?         
1 1 1 -1  -21 26 o 6.8396  1.9010 0.0000  0.0000  ?       ?       0.5309  0.2693  ?       ?      6.8396  1.9010 ?              ?         
1 1 1 -1  -21 29 o 8.9798  1.6340 1.0834  0.2889  0.7166  0.5975  1.1953  0.3301  7.5036  2.8615 10.456  1.5784 -2.952553      3.267961  
1 1 1 -1  -21 30 o 7.3908  1.7704 0.6493  0.3821  -0.0814 0.5750  1.2271  0.5113  5.2246  2.3987 9.5571  2.6046 -4.332463      3.540892  
1 1 1 -1  -21 31 o 2.4398  1.2020 -0.4127 0.2109  -0.4127 0.2109  ?       ?       2.4398  1.2020 ?       ?      ?              ?         
1 1 1 -1  -21 32 o 10.370  1.1513 1.2761  0.2104  1.3505  0.2564  1.1227  0.3683  11.232  1.1413 9.5088  1.9999 1.722759       2.302614  
1 1 1 -1  -20 1  o 40.536  1.8517 14.313  1.3648  22.937  2.7189  11.408  1.5781  47.489  2.8626 33.583  2.3495 13.90599       3.703325  
1 1 1 -1  -20 2  o 62.780  1.8793 39.929  2.3589  40.704  3.3896  39.202  3.2848  63.365  2.6746 62.195  2.6407 1.169807       3.758577  
1 1 1 -1  -20 3  o 30.737  1.3558 9.4793  0.8335  9.4793  0.8335  ?       ?       30.737  1.3558 ?       ?      ?              ?         
1 1 1 -1  -20 4  o 19.094  0.6967 3.6167  0.2644  4.2252  0.3946  3.1208  0.3562  20.538  0.9607 17.650  1.0092 2.888649       1.393307  
1 1 1 -1  -20 5  o 81.582  2.4507 67.953  3.9981  68.739  5.7112  67.197  5.5988  82.037  3.4809 81.126  3.4507 0.9105606      4.901369  
1 1 1 -1  -20 6  o 67.814  2.0285 46.646  2.7509  47.156  3.9248  46.153  3.8569  68.175  2.8785 67.453  2.8589 0.7219772      4.057011  
1 1 1 -1  -20 7  o 26.464  1.1562 7.0201  0.6120  7.0201  0.6120  ?       ?       26.464  1.1562 ?       ?      ?              ?         
1 1 1 -1  -20 8  o 20.330  0.9412 4.1398  0.3827  4.1398  0.3827  ?       ?       20.330  0.9412 ?       ?      ?              ?         
1 1 1 -1  -20 9  o 85.558  2.5769 75.014  4.4081  76.225  6.3293  73.873  6.1430  86.213  3.6707 84.903  3.6176 1.310074       5.153769  
1 1 1 -1  -20 10 o 14.271  0.8271 2.0396  0.2361  2.0396  0.2361  ?       ?       14.271  0.8271 ?       ?      ?              ?         
1 1 1 -1  -20 11 o 33.351  1.0181 11.172  0.6790  11.493  0.9684  10.861  0.9522  33.823  1.4315 32.879  1.4481 0.9439468      2.036210  
1 1 1 -1  -20 13 o 37.857  1.1378 14.432  0.8614  14.663  1.2271  14.208  1.2096  38.155  1.6080 37.558  1.6103 0.5966263      2.275681  
1 1 1 -1  -20 14 o 46.578  1.3971 21.876  1.2983  23.012  1.9195  20.919  1.7626  47.678  2.0130 45.478  1.9379 2.200459       2.794164  
1 1 1 -1  -20 15 o 25.273  1.0347 6.1186  0.4459  5.8497  0.5061  7.0505  0.9423  24.140  1.0483 26.406  1.7843 -2.266035      2.069500  
1 1 1 -1  -20 16 o 28.040  1.0769 8.1430  0.5866  9.1449  0.7764  6.8101  0.8955  30.140  1.2880 25.940  1.7261 4.199293       2.153741  
1 1 1 -1  -20 17 o 30.485  1.3360 9.4360  0.8123  9.2619  1.1045  9.6411  1.1989  30.195  1.8289 30.774  1.9479 -0.5796547     2.671920  
1 1 1 -1  -20 18 o 21.322  1.0265 4.5377  0.4347  5.3377  0.6553  3.9089  0.5810  22.984  1.4255 19.661  1.4775 3.322855       2.053028  
1 1 1 -1  -20 19 o 25.351  1.1541 6.5182  0.5842  7.0465  0.8512  6.0477  0.8032  26.324  1.6167 24.379  1.6474 1.944647       2.308160  
1 1 1 -1  -20 20 o 23.471  1.4535 5.5886  0.6823  5.5886  0.6823  ?       ?       23.471  1.4535 ?       ?      ?              ?         
1 1 1 -1  -20 21 o 11.839  0.6906 1.4505  0.1587  1.7781  0.2189  1.0880  0.2303  13.299  0.8230 10.380  1.1092 2.918762       1.381162  
1 1 1 -1  -20 22 o 11.631  0.8567 1.3622  0.1993  1.3622  0.1993  ?       ?       11.631  0.8567 ?       ?      ?              ?         
1 1 1 -1  -20 23 o 13.300  0.6889 1.7787  0.1793  1.7455  0.2300  1.8303  0.2864  13.156  0.8741 13.445  1.0651 -0.2884750     1.377845  
1 1 1 -1  -20 24 o 11.978  0.9301 1.4526  0.2228  1.4526  0.2228  ?       ?       11.978  0.9301 ?       ?      ?              ?         
1 1 1 -1  -20 25 o 8.2830  1.0339 0.7773  0.1507  0.8699  0.1834  0.5844  0.2645  9.2538  0.9908 7.3123  1.8150 1.941460       2.067802  
1 1 1 -1  -20 26 o 10.099  1.0602 1.0446  0.2141  1.0446  0.2141  ?       ?       10.099  1.0602 ?       ?      ?              ?         
1 1 1 -1  -20 27 o 6.8116  1.8651 0.0000  0.0000  ?       ?       0.5277  0.2614  ?       ?      6.8116  1.8651 ?              ?         
1 1 1 -1  -20 28 o 11.135  1.1471 0.9756  0.1876  0.8345  0.2005  1.9726  0.5329  8.9750  1.1168 13.295  2.0041 -4.319677      2.294281  
1 1 1 -1  -20 29 o 3.8243  1.1383 -0.2238 0.1487  -0.4144 0.1728  0.3184  0.2915  2.1035  1.0464 5.5450  2.0218 -3.441465      2.276590  
1 1 1 -1  -20 30 o 3.4610  1.6377 0.0000  0.0000  ?       ?       -0.2829 0.3033  ?       ?      3.4610  1.6377 ?              ?         
1 1 1 -1  -20 31 o 2.9954  1.3844 -0.1196 0.1954  -0.1196 0.1954  ?       ?       2.9954  1.3844 ?       ?      ?              ?         
1 1 1 -1  -20 32 o 14.439  2.3951 0.0000  0.0000  ?       ?       2.7205  0.6917  ?       ?      14.439  2.3951 ?              ?         
1 1 1 -1  -19 1  o 72.388  2.1597 53.000  3.1246  54.355  4.5224  51.762  4.3221  73.263  3.0864 71.513  3.0219 1.750343       4.319494  
1 1 1 -1  -19 2  o 51.617  1.5464 26.702  1.5928  28.188  2.3517  25.441  2.1650  52.935  2.2213 50.299  2.1521 2.635963       3.092880  
1 1 1 -1  -19 4  o 73.969  2.2312 54.776  3.2703  51.570  4.2937  59.205  5.0468  71.455  3.0045 76.483  3.2993 -5.028183      4.462326  
1 1 1 -1  -19 5  o 86.722  2.5961 76.319  4.5025  76.227  6.3322  76.414  6.4034  86.676  3.6528 86.769  3.6899 -0.9329224E-01 5.192188  
1 1 1 -1  -19 6  o 48.600  1.4590 23.559  1.4088  22.340  1.8688  25.162  2.1440  47.164  1.9812 50.036  2.1425 -2.872528      2.918098  
1 1 1 -1  -19 8  o 29.017  0.8961 8.4368  0.5200  8.5923  0.7340  8.2801  0.7367  29.286  1.2532 28.748  1.2813 0.5382290      1.792273  
1 1 1 -1  -19 9  o 26.261  0.8209 6.9029  0.4302  6.8343  0.5881  6.9819  0.6310  26.122  1.1257 26.400  1.1952 -0.2780037     1.641851  
1 1 1 -1  -19 10 o 18.158  0.6302 3.2907  0.2279  3.1972  0.3067  3.4060  0.3406  17.872  0.8581 18.445  0.9232 -0.5729694     1.260362  
1 1 1 -1  -19 11 o 97.162  2.9445 96.985  5.7212  96.401  8.0193  97.591  8.1648  96.880  4.1388 97.445  4.1894 -0.5645676     5.889039  
1 1 1 -1  -19 12 o 31.014  0.9433 9.5822  0.5826  10.364  0.8748  8.9594  0.7810  32.140  1.3609 29.887  1.3066 2.252611       1.886601  
1 1 1 -1  -19 13 o 44.486  1.3281 19.866  1.1792  20.826  1.7368  19.045  1.6062  45.475  1.9096 43.497  1.8463 1.977741       2.656195  
1 1 1 -1  -19 14 o 25.167  1.0837 6.3509  0.5454  6.3509  0.5454  ?       ?       25.167  1.0837 ?       ?      ?              ?         
1 1 1 -1  -19 15 o 39.743  1.1899 15.915  0.9457  16.029  1.3429  15.802  1.3321  39.884  1.6835 39.601  1.6819 0.2830391      2.379720  
1 1 1 -1  -19 16 o 20.574  0.6744 4.2330  0.2771  4.5451  0.4034  3.9541  0.3813  21.290  0.9473 19.857  0.9600 1.433130       1.348734  
1 1 1 -1  -19 17 o 18.379  0.8469 3.3868  0.3113  3.3868  0.3113  ?       ?       18.379  0.8469 ?       ?      ?              ?         
1 1 1 -1  -19 18 o 21.978  0.9902 4.8508  0.4352  4.8508  0.4352  ?       ?       21.978  0.9902 ?       ?      ?              ?         
1 1 1 -1  -19 20 o 13.296  0.8036 1.7749  0.2137  1.7749  0.2137  ?       ?       13.296  0.8036 ?       ?      ?              ?         
1 1 1 -1  -19 21 o 22.606  1.0548 5.1484  0.4769  5.1484  0.4769  ?       ?       22.606  1.0548 ?       ?      ?              ?         
1 1 1 -1  -19 22 f 5.5213  2.0105 0.0000  0.0000  ?       ?       0.2621  0.2882  ?       ?      5.5213  2.0105 ?              ?         
1 1 1 -1  -19 23 o 8.2454  1.0270 0.5810  0.1408  0.4850  0.1573  0.9673  0.3156  6.9225  1.1363 9.5683  1.7110 -2.645854      2.053991  
1 1 1 -1  -19 24 o 15.710  0.8480 2.4868  0.2578  2.4260  0.3242  2.5914  0.4253  15.481  1.0473 15.939  1.3340 -0.4587679     1.695956  
1 1 1 -1  -19 25 f 23.219  0.9592 5.1842  0.4081  6.4406  0.7787  4.7084  0.4792  24.934  1.5615 21.503  1.1142 3.431173       1.918306  
1 1 1 -1  -19 26 o 12.143  0.7433 1.4627  0.1749  1.3560  0.2184  1.6537  0.2922  11.561  0.9445 12.724  1.1481 -1.162823      1.486691  
1 1 1 -1  -19 28 o 5.4240  1.2359 0.3103  0.1433  0.3020  0.1698  0.3307  0.2668  5.2520  1.5263 5.5961  1.9444 -0.3441195     2.471877  
1 1 1 -1  -19 29 o 2.2589  1.0929 -0.2334 0.1517  -0.2334 0.1517  ?       ?       2.2589  1.0929 ?       ?      ?              ?         
1 1 1 -1  -19 30 o 9.1044  1.1472 1.0373  0.1874  1.3588  0.2407  0.5422  0.2987  11.433  1.0527 6.7764  2.0387 4.656132       2.294423  
1 1 1 -1  -19 31 o 5.5978  0.9700 0.3054  0.1682  0.7156  0.2096  -0.4367 0.2819  8.1996  1.2780 2.9960  1.4596 5.203564       1.940063  
1 1 1 -1  -19 32 o 5.1884  1.6500 0.3024  0.1923  0.3024  0.1923  ?       ?       5.1884  1.6500 ?       ?      ?              ?         
1 1 1 -1  -19 33 o 9.3204  1.1061 0.6845  0.1767  0.3437  0.1992  1.9460  0.3832  5.4074  1.6726 13.233  1.4478 -7.826005      2.212219  
1 1 1 -1  -18 1  o 16.804  0.8086 2.8317  0.2713  2.6939  0.3882  2.9633  0.3793  16.402  1.1834 17.205  1.1022 -0.8022842     1.617231  
1 1 1 -1  -18 2  o 13.825  0.7867 1.7415  0.2071  1.2279  0.2544  2.7503  0.3565  11.075  1.1485 16.576  1.0754 -5.500965      1.573359  
1 1 1 -1  -18 3  o 12.946  0.6194 1.6693  0.1600  1.8346  0.2349  1.5264  0.2184  13.541  0.8675 12.351  0.8843 1.189690       1.238790  
1 1 1 -1  -18 4  o 63.640  1.8905 40.690  2.4048  41.793  3.4771  39.680  3.3294  64.463  2.6970 62.818  2.6501 1.644550       3.781095  
1 1 1 -1  -18 5  o 28.929  1.2439 8.3789  0.7197  8.3789  0.7197  ?       ?       28.929  1.2439 ?       ?      ?              ?         
1 1 1 -1  -18 6  o 74.618  2.2119 56.017  3.2971  57.854  4.8056  54.384  4.5321  75.763  3.1714 73.472  3.0843 2.291344       4.423881  
1 1 1 -1  -18 7  o 68.000  2.0221 46.512  2.7488  47.681  3.9619  45.426  3.8170  68.821  2.8785 67.180  2.8409 1.641068       4.044286  
1 1 1 -1  -18 8  o 42.943  1.2787 18.486  1.0980  18.822  1.5719  18.165  1.5343  43.324  1.8142 42.562  1.8025 0.7621040      2.557371  
1 1 1 -1  -18 9  o 14.428  0.5576 2.0373  0.1586  1.8312  0.2041  2.3507  0.2518  13.529  0.7545 15.327  0.8213 -1.798853      1.115289  
1 1 1 -1  -18 10 o 27.410  0.8473 7.5255  0.4642  7.5820  0.6472  7.4656  0.6663  27.517  1.1760 27.304  1.2202 0.2133656      1.694611  
1 1 1 -1  -18 11 o 41.734  1.2562 17.454  1.0479  18.105  1.5138  16.856  1.4522  42.480  1.7817 40.988  1.7714 1.491253       2.512487  
1 1 1 -1  -18 12 o 42.442  1.2633 18.012  1.0695  18.976  1.5840  17.205  1.4499  43.479  1.8216 41.406  1.7508 2.073395       2.526557  
1 1 1 -1  -18 13 o 27.151  0.8442 7.3112  0.4556  8.0724  0.6924  6.7299  0.6051  28.383  1.2197 25.918  1.1673 2.465181       1.688321  
1 1 1 -1  -18 14 o 29.756  1.2609 8.8923  0.7498  8.6810  1.0359  9.1247  1.0867  29.387  1.7625 30.125  1.8037 -0.7380066     2.521889  
1 1 1 -1  -18 15 o 35.297  1.4925 12.502  1.0495  13.247  1.5700  11.900  1.4111  36.235  2.1664 34.358  2.0535 1.876503       2.984985  
1 1 1 -1  -18 16 o 8.8081  0.8377 0.7681  0.1463  0.9262  0.2203  0.6434  0.1956  9.6090  1.1465 8.0073  1.2217 1.601781       1.675389  
1 1 1 -1  -18 17 o 25.224  1.1068 6.3388  0.5540  5.8984  0.7302  6.9359  0.8504  24.209  1.5081 26.239  1.6204 -2.030111      2.213619  
1 1 1 -1  -18 18 o 10.606  0.7263 0.9611  0.1355  0.8043  0.1537  1.5087  0.2873  8.9573  0.8581 12.255  1.1722 -3.297671      1.452678  
1 1 1 -1  -18 19 o 13.004  0.7461 1.6947  0.1940  1.6947  0.1940  ?       ?       13.004  0.7461 ?       ?      ?              ?         
1 1 1 -1  -18 20 o 5.4437  0.9997 0.2760  0.1032  0.2181  0.1225  0.4174  0.1915  4.5875  1.2843 6.2999  1.5323 -1.712435      1.999346  
1 1 1 -1  -18 21 o 12.935  0.6633 1.6738  0.1671  2.2413  0.2481  1.2021  0.2262  14.940  0.8303 10.929  1.0347 4.011049       1.326637  
1 1 1 -1  -18 22 o 21.417  0.7209 4.6155  0.3084  4.5577  0.4244  4.6802  0.4489  21.278  0.9973 21.556  1.0413 -0.2775841     1.441825  
1 1 1 -1  -18 23 o 21.393  0.7341 4.5846  0.3120  4.3608  0.4142  4.8783  0.4744  20.800  0.9956 21.985  1.0790 -1.184683      1.468182  
1 1 1 -1  -18 24 o 14.573  0.6979 2.1584  0.2001  2.6451  0.2863  1.6940  0.2797  16.203  0.8836 12.943  1.0805 3.260059       1.395810  
1 1 1 -1  -18 25 o 12.647  0.6997 1.6583  0.1725  1.9015  0.2317  1.3566  0.2582  13.731  0.8438 11.562  1.1164 2.169415       1.399439  
1 1 1 -1  -18 26 o 16.824  0.8343 2.9798  0.2710  3.3653  0.3563  2.4510  0.4173  18.210  0.9784 15.438  1.3517 2.771767       1.668624  
1 1 1 -1  -18 27 o 6.4312  2.0127 0.0000  0.0000  ?       ?       0.4445  0.2873  ?       ?      6.4312  2.0127 ?              ?         
1 1 1 -1  -18 28 o 4.7351  1.0926 0.2328  0.1442  0.3811  0.1651  -0.2420 0.2954  5.9108  1.4139 3.5593  1.6662 2.351579       2.185287  
1 1 1 -1  -18 29 o 11.710  0.9883 1.4070  0.2315  1.4070  0.2315  ?       ?       11.710  0.9883 ?       ?      ?              ?         
1 1 1 -1  -18 30 o 7.5843  1.8430 0.0000  0.0000  ?       ?       0.6629  0.2772  ?       ?      7.5843  1.8430 ?              ?         
1 1 1 -1  -18 31 o 8.2965  1.1603 0.7233  0.1925  0.7233  0.1925  ?       ?       8.2965  1.1603 ?       ?      ?              ?         
1 1 1 -1  -18 32 o 4.1685  1.8409 0.0000  0.0000  ?       ?       0.0097  0.3009  ?       ?      4.1685  1.8409 ?              ?         
1 1 1 -1  -18 33 o 3.4963  1.0523 -0.0112 0.1487  0.1593  0.1681  -0.6246 0.3189  4.0720  1.5271 2.9207  1.4482 1.151267       2.104585  
1 1 1 -1  -17 1  o 109.715 3.2753 121.878 7.1869  122.750 10.191  121.014 10.136  110.107 4.6280 109.324 4.6360 0.7837524      6.550591  
1 1 1 -1  -17 2  o 106.724 3.1697 115.197 6.7641  116.739 9.6866  113.730 9.4496  107.413 4.5091 106.034 4.4559 1.378845       6.339315  
1 1 1 -1  -17 3  o 89.297  2.6451 80.384  4.7234  79.660  6.6167  81.137  6.7448  88.891  3.7218 89.703  3.7595 -0.8124695     5.290170  
1 1 1 -1  -17 4  o 89.067  2.6429 79.870  4.7028  82.444  6.8452  77.569  6.4721  90.415  3.7855 87.720  3.6891 2.695076       5.285741  
1 1 1 -1  -17 5  o 31.599  0.9668 9.9759  0.6104  10.464  0.8883  9.5397  0.8401  32.329  1.3739 30.869  1.3608 1.459877       1.933685  
1 1 1 -1  -17 6  o 146.568 4.4076 219.674 12.917  223.591 18.543  215.982 18.003  147.816 6.2723 145.321 6.1941 2.495865       8.815274  
1 1 1 -1  -17 7  o 99.677  2.9579 100.369 5.8964  101.005 8.3830  99.747  8.2954  99.988  4.1920 99.367  4.1741 0.6206207      5.915760  
1 1 1 -1  -17 8  o 40.039  1.1936 16.023  0.9545  16.691  1.3959  15.437  1.3080  40.820  1.7098 39.258  1.6659 1.562538       2.387206  
1 1 1 -1  -17 10 o 87.118  2.5804 76.553  4.4959  76.408  6.3402  76.699  6.3762  87.037  3.6423 87.200  3.6561 -0.1630020     5.160720  
1 1 1 -1  -17 11 o 27.862  0.8547 7.7609  0.4759  8.1040  0.6883  7.4466  0.6588  28.452  1.2097 27.273  1.2077 1.178328       1.709370  
1 1 1 -1  -17 12 o 50.072  1.4820 25.062  1.4793  26.457  2.2015  23.913  1.9975  51.333  2.1443 48.811  2.0461 2.522167       2.963926  
1 1 1 -1  -17 13 o 38.701  1.1523 14.973  0.8901  15.692  1.3106  14.357  1.2127  39.559  1.6566 37.843  1.6023 1.716560       2.304688  
1 1 1 -1  -17 14 o 53.540  1.9290 29.291  1.9939  30.507  2.5410  27.342  3.2167  55.069  2.3071 52.012  3.0922 3.057732       3.858045  
1 1 1 -1  -17 15 o 28.406  0.8699 8.0713  0.4937  8.4451  0.7169  7.7341  0.6810  29.030  1.2348 27.781  1.2256 1.248318       1.739760  
1 1 1 -1  -17 16 o 52.171  1.5504 27.447  1.6176  27.350  2.2759  27.547  2.2996  52.079  2.1851 52.264  2.2000 -0.1842384     3.100753  
1 1 1 -1  -17 17 o 39.012  1.1697 15.283  0.9117  15.841  1.3264  14.782  1.2553  39.684  1.6711 38.339  1.6371 1.344643       2.339405  
1 1 1 -1  -17 18 o 42.047  1.2724 17.790  1.0677  17.210  1.4540  18.468  1.5730  41.313  1.7597 42.781  1.8385 -1.467579      2.544896  
1 1 1 -1  -17 19 o 13.574  0.7806 1.8462  0.2119  1.8462  0.2119  ?       ?       13.574  0.7806 ?       ?      ?              ?         
1 1 1 -1  -17 20 o 2.4266  1.1836 0.0000  0.0000  ?       ?       -0.3457 0.1873  ?       ?      2.4266  1.1836 ?              ?         
1 1 1 -1  -17 21 o 23.526  1.1315 5.4442  0.5229  6.4607  0.8423  4.8068  0.6670  25.250  1.6679 21.802  1.5296 3.447573       2.263062  
1 1 1 -1  -17 22 o 10.205  1.4028 1.1199  0.2787  0.5775  0.3884  1.6959  0.4002  7.4830  2.3399 12.928  1.5480 -5.444729      2.805582  
1 1 1 -1  -17 23 o 19.564  0.9259 3.9635  0.3313  4.1113  0.3996  3.6386  0.5925  20.209  0.9886 18.918  1.5660 1.291157       1.851880  
1 1 1 -1  -17 24 o 15.288  0.6650 2.3052  0.2008  2.8796  0.3081  1.8805  0.2649  16.914  0.9107 13.663  0.9693 3.251433       1.330010  
1 1 1 -1  -17 25 o 25.924  0.8566 6.8049  0.4436  7.0624  0.6467  6.5762  0.6096  26.382  1.2257 25.466  1.1968 0.9156494      1.713118  
1 1 1 -1  -17 26 o 4.5309  1.7324 0.0000  0.0000  ?       ?       0.1531  0.2195  ?       ?      4.5309  1.7324 ?              ?         
1 1 1 -1  -17 27 o 8.8529  0.9892 0.9464  0.1521  1.4283  0.2054  0.3606  0.2264  11.880  0.8644 5.8261  1.7796 6.053524       1.978444  
1 1 1 -1  -17 28 o 18.566  1.0540 0.0000  0.0000  ?       ?       3.5260  0.3914  ?       ?      18.566  1.0540 ?              ?         
1 1 1 -1  -17 29 o 9.9727  0.8178 1.0078  0.1538  0.9591  0.1866  1.1109  0.2715  9.6630  0.9654 10.282  1.3202 -0.6194057     1.635540  
1 1 1 -1  -17 30 o 4.0294  1.0419 0.1140  0.1360  0.2714  0.1534  -0.4658 0.2944  4.9871  1.4509 3.0716  1.4956 1.915487       2.083714  
1 1 1 -1  -17 31 o 5.5340  1.1051 0.3745  0.1537  0.5526  0.1833  -0.0470 0.2820  7.1154  1.3373 3.9525  1.7596 3.162867       2.210101  
1 1 1 -1  -17 32 o 5.3382  1.1551 0.1654  0.1392  -0.0012 0.1609  0.6627  0.2779  3.1664  1.3732 7.5101  1.8579 -4.343701      2.310277  
1 1 1 -1  -17 33 o 5.2636  1.1323 0.1115  0.1378  -0.0698 0.1575  0.7040  0.2848  2.8263  1.2834 7.7010  1.8658 -4.874676      2.264589  
1 1 1 -1  -17 34 o 3.6938  1.4797 0.1007  0.1659  0.1007  0.1659  ?       ?       3.6938  1.4797 ?       ?      ?              ?         
1 1 1 -1  -16 1  o 54.311  1.6128 29.464  1.7469  31.109  2.5912  28.092  2.3652  55.692  2.3264 52.929  2.2343 2.763256       3.225578  
1 1 1 -1  -16 2  o 82.431  2.4445 68.386  4.0300  68.694  5.7054  68.080  5.6931  82.616  3.4530 82.245  3.4611 0.3709717      4.888968  
1 1 1 -1  -16 3  o 51.495  1.5301 26.544  1.5743  27.443  2.2899  25.738  2.1679  52.320  2.1884 50.671  2.1392 1.648281       3.060276  
1 1 1 -1  -16 4  o 84.407  2.5085 71.553  4.2282  74.598  6.1920  68.894  5.7877  86.077  3.5968 82.736  3.4977 3.341225       5.017031  
1 1 1 -1  -16 5  o 35.318  1.0641 12.489  0.7515  12.530  1.0535  12.447  1.0723  35.377  1.4890 35.259  1.5206 0.1181793      2.128196  
1 1 1 -1  -16 6  o 83.069  2.4564 69.442  4.0808  69.904  5.7987  68.989  5.7439  83.341  3.4789 82.796  3.4687 0.5453644      4.912701  
1 1 1 -1  -16 7  o 127.039 3.7841 163.857 9.6136  165.284 13.714  162.477 13.480  127.574 5.3750 126.503 5.3279 1.070938       7.568215  
1 1 1 -1  -16 8  o 95.927  2.8579 92.749  5.4789  95.389  7.9363  90.344  7.5732  97.221  4.0816 94.632  4.0014 2.589111       5.715803  
1 1 1 -1  -16 9  f 124.131 3.7019 156.383 9.1841  159.941 13.289  153.130 12.707  125.459 5.2962 122.803 5.1738 2.656090       7.403894  
1 1 1 -1  -16 10 o 37.484  1.1181 14.067  0.8381  14.299  1.1998  13.847  1.1712  37.785  1.5876 37.183  1.5749 0.6017799      2.236264  
1 1 1 -1  -16 11 o 77.373  2.2851 60.200  3.5346  61.312  5.0896  59.165  4.9124  78.058  3.2601 76.688  3.2029 1.370148       4.570215  
1 1 1 -1  -16 12 o 48.689  1.4414 23.754  1.4032  23.365  1.9531  24.168  2.0171  48.279  2.0227 49.100  2.0541 -0.8203392     2.882879  
1 1 1 -1  -16 13 o 51.298  1.5158 26.398  1.5550  26.668  2.2182  26.137  2.1804  51.555  2.1513 51.041  2.1360 0.5147171      3.031581  
1 1 1 -1  -16 14 o 31.800  1.1501 10.294  0.7095  10.857  0.9139  9.4394  1.1255  32.922  1.3880 30.678  1.8343 2.243605       2.300266  
1 1 1 -1  -16 15 o 39.876  1.1880 15.942  0.9471  15.772  1.3192  16.124  1.3606  39.657  1.6632 40.096  1.6967 -0.4385986     2.375927  
1 1 1 -1  -16 16 o 46.349  1.3762 21.574  1.2754  21.929  1.8292  21.238  1.7792  46.719  1.9576 45.980  1.9347 0.7388000      2.752364  
1 1 1 -1  -16 17 o 19.091  0.8994 3.6497  0.3434  3.6497  0.3434  ?       ?       19.091  0.8994 ?       ?      ?              ?         
1 1 1 -1  -16 18 o 57.430  1.7118 33.370  1.9661  33.218  2.7655  33.524  2.7956  57.300  2.4132 57.560  2.4284 -0.2592773     3.423537  
1 1 1 -1  -16 19 o 12.800  0.5795 1.5463  0.1431  1.3012  0.1762  2.0209  0.2452  11.398  0.7731 14.202  0.8634 -2.803906      1.158906  
1 1 1 -1  -16 20 o 28.073  0.8703 7.9150  0.4884  7.7943  0.6788  8.0447  0.7033  27.853  1.2185 28.294  1.2429 -0.4411831     1.740588  
1 1 1 -1  -16 21 o 29.252  0.9110 8.5934  0.5321  8.9689  0.7803  8.2671  0.7274  29.845  1.3072 28.659  1.2691 1.185862       1.821903  
1 1 1 -1  -16 22 o 30.738  0.9490 9.5034  0.5821  9.1514  0.7919  9.9171  0.8585  30.126  1.3142 31.350  1.3693 -1.223766      1.897936  
1 1 1 -1  -16 23 o 15.262  0.9217 0.0000  0.0000  ?       ?       2.3421  0.2813  ?       ?      15.262  0.9217 ?              ?         
1 1 1 -1  -16 24 o 25.068  0.8404 6.3191  0.4197  6.6778  0.6278  6.0293  0.5643  25.701  1.2213 24.435  1.1548 1.265852       1.680792  
1 1 1 -1  -16 25 o 13.276  1.5733 1.8756  0.3927  0.5900  0.5184  3.6063  0.6015  7.7652  2.7091 18.788  1.6007 -11.02243      3.146688  
1 1 1 -1  -16 26 o 11.874  1.6673 1.5436  0.3837  1.3506  0.5812  1.6926  0.5108  11.008  2.6648 12.741  2.0045 -1.733387      3.334500  
1 1 1 -1  -16 27 o 3.5348  1.2169 -0.1462 0.1240  -0.1381 0.1286  -0.2548 0.4693  2.2965  1.0798 4.7731  2.1812 -2.476659      2.433870  
1 1 1 -1  -16 29 o 2.5025  1.2444 0.0000  0.0000  ?       ?       -0.5762 0.2433  ?       ?      2.5025  1.2444 ?              ?         
1 1 1 -1  -16 30 o 2.8012  1.2422 -0.0393 0.1390  -0.0393 0.1390  ?       ?       2.8012  1.2422 ?       ?      ?              ?         
1 1 1 -1  -16 31 o 7.6040  1.1409 0.6034  0.1735  0.6034  0.1735  ?       ?       7.6040  1.1409 ?       ?      ?              ?         
1 1 1 -1  -16 32 o 5.7789  1.9870 0.0000  0.0000  ?       ?       0.3755  0.2780  ?       ?      5.7789  1.9870 ?              ?         
1 1 1 -1  -16 33 o 4.3184  1.8590 0.0000  0.0000  ?       ?       0.0684  0.2908  ?       ?      4.3184  1.8590 ?              ?         
1 1 1 -1  -16 34 o 4.1018  1.8501 0.0000  0.0000  ?       ?       -0.0393 0.3213  ?       ?      4.1018  1.8501 ?              ?         
1 1 1 -1  -15 1  o 127.951 3.8043 165.828 9.7330  168.091 13.946  163.680 13.590  128.791 5.4143 127.111 5.3456 1.679771       7.608557  
1 1 1 -1  -15 2  o 57.681  1.7044 33.329  1.9648  32.677  2.7190  34.041  2.8425  57.093  2.3812 58.269  2.4391 -1.175892      3.408734  
1 1 1 -1  -15 3  o 56.830  1.6812 32.316  1.9083  33.444  2.7865  31.320  2.6189  57.760  2.4121 55.900  2.3425 1.859932       3.362404  
1 1 1 -1  -15 4  o 73.279  2.6578 53.761  3.6479  54.732  6.4260  53.300  4.4310  73.691  4.3602 72.867  3.0405 0.8237305      5.315597  
1 1 1 -1  -15 5  o 146.510 6.2784 221.500 18.383  226.949 26.632  216.541 25.406  148.172 8.9868 144.848 8.7698 3.324661       12.55676  
1 1 1 -1  -15 6  o 107.893 4.5577 118.428 9.8320  116.823 13.707  120.130 14.111  107.155 6.3960 108.632 6.4947 -1.477516      9.115398  
1 1 1 -1  -15 7  o 102.022 4.3025 105.670 8.7708  103.107 12.094  108.513 12.739  100.741 6.0024 103.303 6.1659 -2.562202      8.605029  
1 1 1 -1  -15 8  o 50.356  1.8412 25.295  1.7480  25.866  3.0440  25.014  2.1351  50.752  2.9989 49.961  2.1368 0.7910347      3.682300  
1 1 1 -1  -15 9  o 86.255  3.1043 76.067  5.1647  71.279  8.3583  79.024  6.5687  83.915  4.9802 88.595  3.7072 -4.680290      6.208515  
1 1 1 -1  -15 10 o 84.357  2.5025 71.242  4.2048  75.718  6.3006  67.647  5.6460  86.719  3.6328 81.995  3.4429 4.723579       5.005048  
1 1 1 -1  -15 11 o 41.182  1.5028 16.789  1.1494  17.572  2.0718  16.440  1.3814  41.849  2.4754 40.515  1.7048 1.333920       3.005658  
1 1 1 -1  -15 12 o 43.282  1.2790 18.754  1.1065  19.198  1.5995  18.346  1.5323  43.773  1.8270 42.792  1.7904 0.9802704      2.558008  
1 1 1 -1  -15 13 o 75.985  2.2475 58.008  3.4122  59.634  4.9601  56.547  4.7013  76.988  3.2214 74.981  3.1350 2.007088       4.495022  
1 1 1 -1  -15 14 o 52.347  1.8826 27.825  1.8923  28.666  2.3856  26.398  3.1077  53.459  2.2313 51.235  3.0328 2.224350       3.765188  
1 1 1 -1  -15 15 o 61.066  1.8047 37.482  2.2040  37.239  3.0942  37.732  3.1401  60.866  2.5418 61.265  2.5628 -0.3987999     3.609495  
1 1 1 -1  -15 16 o 54.191  1.6163 29.496  1.7510  30.201  2.5224  28.839  2.4327  54.814  2.3009 53.567  2.2707 1.246830       3.232621  
1 1 1 -1  -15 17 o 39.345  1.1760 15.516  0.9248  15.913  1.3381  15.152  1.2795  39.826  1.6800 38.864  1.6461 0.9622879      2.352008  
1 1 1 -1  -15 18 o 26.745  0.8268 7.1341  0.4408  7.5903  0.6564  6.7592  0.5950  27.519  1.1926 25.971  1.1456 1.547897       1.653637  
1 1 1 -1  -15 19 o 24.247  0.7683 5.8919  0.3724  5.8469  0.5189  5.9397  0.5348  24.152  1.0743 24.342  1.0986 -0.1896439     1.536564  
1 1 1 -1  -15 20 o 18.782  0.6565 3.5358  0.2465  3.5332  0.3440  3.5386  0.3535  18.775  0.9161 18.789  0.9407 -0.1325989E-01 1.313085  
1 1 1 -1  -15 21 o 11.976  0.9533 0.0000  0.0000  ?       ?       1.4385  0.2283  ?       ?      11.976  0.9533 ?              ?         
1 1 1 -1  -15 22 o 13.733  0.9079 0.0000  0.0000  ?       ?       1.8928  0.2494  ?       ?      13.733  0.9079 ?              ?         
1 1 1 -1  -15 23 o 12.876  0.9538 0.0000  0.0000  ?       ?       1.6657  0.2456  ?       ?      12.876  0.9538 ?              ?         
1 1 1 -1  -15 24 o 26.761  0.8702 7.2337  0.4657  7.1243  0.6595  7.3425  0.6578  26.557  1.2416 26.965  1.2197 -0.4084568     1.740468  
1 1 1 -1  -15 25 o 14.819  0.6666 2.1996  0.1970  2.4194  0.2909  2.0135  0.2678  15.500  0.9384 14.139  0.9470 1.360920       1.333188  
1 1 1 -1  -15 27 o 6.5117  1.0026 0.4294  0.1306  0.4294  0.1306  ?       ?       6.5117  1.0026 ?       ?      ?              ?         
1 1 1 -1  -15 28 o 4.3993  1.4043 -0.0075 0.2032  -1.0464 0.6728  0.0967  0.2131  4.6287  2.2550 4.1699  1.6744 0.4587483      2.808696  
1 1 1 -1  -15 29 o 5.6615  1.7841 -0.4034 0.4201  0.4379  0.6876  -0.9044 0.5306  7.3134  2.9795 4.0096  1.9634 3.303843       3.568266  
1 1 1 -1  -15 30 o 8.4328  2.8981 0.0000  0.0000  ?       ?       0.9020  0.5913  ?       ?      8.4328  2.8981 ?              ?         
1 1 1 -1  -15 31 o 7.7429  1.0583 0.7438  0.1474  0.9115  0.1815  0.4189  0.2526  9.4071  0.9646 6.0788  1.8841 3.328379       2.116647  
1 1 1 -1  -15 32 o 6.0035  1.1417 0.4045  0.1311  0.4048  0.1546  0.4037  0.2474  6.0693  1.3106 5.9378  1.8698 0.1315455      2.283385  
1 1 1 -1  -15 33 o 5.1224  1.1908 0.2788  0.1305  0.2606  0.1531  0.3272  0.2498  4.8369  1.4607 5.4079  1.8811 -0.5710301     2.381644  
1 1 1 -1  -15 34 o 10.554  1.4072 0.0000  0.0000  ?       ?       1.2305  0.2970  ?       ?      10.554  1.4072 ?              ?         
1 1 1 -1  -14 1  o 83.270  2.4566 69.634  4.0911  70.008  5.8127  69.266  5.7590  83.491  3.4810 83.049  3.4673 0.4421234      4.913191  
1 1 1 -1  -14 2  o 123.694 3.6616 154.409 9.0582  154.114 12.784  154.706 12.837  123.577 5.1725 123.811 5.1840 -0.2345047     7.323155  
1 1 1 -1  -14 3  o 52.907  1.5679 28.033  1.6589  28.388  2.3648  27.688  2.3277  53.237  2.2210 52.577  2.2136 0.6600838      3.135749  
1 1 1 -1  -14 4  o 58.434  1.7266 34.207  2.0175  33.904  2.8243  34.522  2.8829  58.171  2.4276 58.698  2.4557 -0.5267944     3.453107  
1 1 1 -1  -14 5  o 65.242  1.9288 42.621  2.5142  41.650  3.4631  43.703  3.6559  64.460  2.6862 66.024  2.7686 -1.564766      3.857614  
1 1 1 -1  -14 6  o 70.374  2.0793 49.670  2.9265  49.612  4.1231  49.730  4.1544  70.332  2.9312 70.415  2.9500 -0.8274078E-01 4.158617  
1 1 1 -1  -14 7  o 47.133  1.3950 22.237  1.3145  21.969  1.8293  22.524  1.8901  46.839  1.9527 47.426  1.9927 -0.5872536     2.789943  
1 1 1 -1  -14 8  o 40.540  1.2052 16.421  0.9756  15.937  1.3351  16.976  1.4290  39.901  1.6730 41.179  1.7352 -1.278378      2.410317  
1 1 1 -1  -14 9  o 112.657 3.3351 128.010 7.5142  128.597 10.668  127.432 10.586  112.912 4.7239 112.402 4.7090 0.5093231      6.670130  
1 1 1 -1  -14 10 o 91.855  2.7165 84.880  4.9896  86.066  7.1413  83.750  6.9744  92.479  3.8611 91.232  3.8224 1.247055       5.433062  
1 1 1 -1  -14 11 o 34.577  1.2867 11.540  0.8084  13.013  1.5402  10.979  0.9497  36.035  2.1370 33.119  1.4338 2.916451       2.573418  
1 1 1 -1  -14 12 o 84.334  2.4930 71.561  4.2042  72.480  6.0147  70.683  5.8790  84.860  3.5439 83.807  3.5074 1.053291       4.986083  
1 1 1 -1  -14 13 o 44.793  1.3242 20.091  1.1857  20.481  1.7082  19.729  1.6472  45.211  1.8891 44.375  1.8560 0.8363800      2.648327  
1 1 1 -1  -14 14 o 77.014  4.5764 60.057  7.0489  60.057  7.0489  ?       ?       77.014  4.5764 ?       ?      ?              ?         
1 1 1 -1  -14 15 o 53.704  2.2472 29.004  2.4131  28.681  3.3707  29.343  3.4563  53.400  3.1561 54.008  3.1998 -0.6079979     4.494429  
1 1 1 -1  -14 16 o 46.566  1.9538 21.521  1.8001  19.960  2.3486  23.744  2.8028  44.559  2.6354 48.573  2.8851 -4.014935      3.907532  
1 1 1 -1  -14 17 o 39.155  1.4412 14.929  1.0261  16.507  1.9435  14.320  1.2083  40.516  2.3985 37.795  1.5985 2.721409       2.882334  
1 1 1 -1  -14 18 o 56.862  1.6874 32.550  1.9189  32.482  2.7064  32.618  2.7212  56.803  2.3823 56.921  2.3903 -0.1179047     3.374750  
1 1 1 -1  -14 19 o 30.271  0.9316 9.1494  0.5624  9.7134  0.8352  8.6815  0.7607  31.119  1.3419 29.423  1.2926 1.696199       1.863175  
1 1 1 -1  -14 20 o 57.043  1.7048 32.945  1.9449  33.123  2.7615  32.770  2.7396  57.195  2.4141 56.892  2.4077 0.3034821      3.409576  
1 1 1 -1  -14 21 o 18.170  0.6564 3.3036  0.2383  3.4528  0.3464  3.1696  0.3283  18.559  0.9333 17.782  0.9232 0.7770195      1.312779  
1 1 1 -1  -14 22 f 8.4854  1.1554 0.0000  0.0000  ?       ?       0.7235  0.1961  ?       ?      8.4854  1.1554 ?              ?         
1 1 1 -1  -14 23 o 35.373  1.0862 12.652  0.7684  12.701  1.0936  12.604  1.0799  35.439  1.5429 35.307  1.5293 0.1320076      2.172378  
1 1 1 -1  -14 25 o 23.039  1.0970 0.0000  0.0000  ?       ?       5.3527  0.5055  ?       ?      23.039  1.0970 ?              ?         
1 1 1 -1  -14 26 o 11.948  0.7018 1.4089  0.1625  1.9829  0.2488  0.9818  0.2146  14.036  0.8864 9.8607  1.0883 4.175511       1.403549  
1 1 1 -1  -14 27 o 7.0436  0.8601 0.5365  0.1087  0.5807  0.1333  0.4487  0.1880  7.5890  0.8784 6.4983  1.4791 1.090739       1.720235  
1 1 1 -1  -14 28 o 11.262  1.0672 0.0000  0.0000  ?       ?       1.2900  0.2404  ?       ?      11.262  1.0672 ?              ?         
1 1 1 -1  -14 29 o 6.3260  0.8588 0.2112  0.1011  0.0432  0.1119  0.9556  0.2355  2.9977  1.2093 9.6543  1.2199 -6.656593      1.717698  
1 1 1 -1  -14 30 o 5.4257  0.8999 0.3807  0.1163  0.5598  0.1378  -0.0632 0.2170  7.3984  0.9313 3.4529  1.5402 3.945511       1.799882  
1 1 1 -1  -14 31 o 8.4013  1.6872 0.9344  0.2440  0.2499  0.8544  0.9952  0.2546  7.0577  3.1113 9.7450  1.3061 -2.687304      3.374300  
1 1 1 -1  -14 32 f 11.740  2.2612 1.9389  0.5366  1.9193  0.8907  1.9500  0.6723  11.224  3.5494 12.256  2.8025 -1.031689      4.522408  
1 1 1 -1  -14 33 o 7.6653  1.3739 0.8982  0.1831  0.9804  0.1908  -0.0620 0.6521  9.7212  0.9813 5.6094  2.5666 4.111837       2.747814  
1 1 1 -1  -14 34 o 3.9238  1.0553 0.1140  0.1296  0.2338  0.1550  -0.1639 0.2361  4.6233  1.4825 3.2243  1.5022 1.398921       2.110571  
1 1 1 -1  -13 1  o 143.262 4.2456 206.817 12.153  201.520 16.745  212.712 17.664  141.343 5.9236 145.181 6.0836 -3.837906      8.491101  
1 1 1 -1  -13 2  o 26.398  0.8358 6.9715  0.4409  7.3214  0.6270  6.6291  0.6202  27.054  1.1588 25.743  1.2047 1.311321       1.671511  
1 1 1 -1  -13 3  o 219.911 6.5858 492.792 28.933  479.712 39.802  507.449 42.133  216.886 9.1759 222.937 9.4495 -6.051086      13.17161  
1 1 1 -1  -13 4  o 39.965  1.6714 15.982  1.3359  15.982  1.3359  ?       ?       39.965  1.6714 ?       ?      ?              ?         
1 1 1 -1  -13 5  o 197.436 5.8921 396.214 23.266  397.663 32.985  394.780 32.822  197.793 8.3383 197.079 8.3270 0.7139893      11.78421  
1 1 1 -1  -13 6  o 31.325  0.9368 9.8146  0.5868  9.9617  0.8385  9.6734  0.8216  31.555  1.3286 31.096  1.3211 0.4597645      1.873600  
1 1 1 -1  -13 7  o 63.645  1.8750 40.570  2.3864  41.094  3.4124  40.068  3.3385  64.047  2.6640 63.244  2.6394 0.8028488      3.750087  
1 1 1 -1  -13 8  o 18.151  0.8227 3.2950  0.2987  3.2950  0.2987  ?       ?       18.151  0.8227 ?       ?      ?              ?         
1 1 1 -1  -13 9  o 46.905  1.4046 22.021  1.3174  22.539  1.8830  21.524  1.8438  47.446  1.9844 46.365  1.9883 1.080868       2.809113  
1 1 1 -1  -13 10 o 86.855  2.5670 75.668  4.4540  78.233  6.4919  73.387  6.1222  88.238  3.6786 85.472  3.5814 2.765656       5.134058  
1 1 1 -1  -13 11 o 31.173  1.3156 0.0000  0.0000  ?       ?       9.7237  0.8202  ?       ?      31.173  1.3156 ?              ?         
1 1 1 -1  -13 12 o 36.833  1.0966 13.575  0.8075  13.761  1.1614  13.401  1.1235  37.077  1.5662 36.588  1.5353 0.4882507      2.193218  
1 1 1 -1  -13 13 o 38.048  1.1288 14.438  0.8564  15.194  1.2724  13.812  1.1578  38.954  1.6333 37.143  1.5586 1.811195       2.257592  
1 1 1 -1  -13 14 o 94.235  3.9393 89.546  7.4244  89.546  7.4244  ?       ?       94.235  3.9393 ?       ?      ?              ?         
1 1 1 -1  -13 15 o 67.223  1.9858 45.402  2.6698  45.401  3.7743  45.403  3.7770  67.223  2.8073 67.224  2.8092 -0.1068115E-02 3.971507  
1 1 1 -1  -13 16 o 49.833  1.4763 24.896  1.4714  24.820  2.0768  24.973  2.0848  49.757  2.0870 49.910  2.0886 -0.1530533     2.952576  
1 1 1 -1  -13 17 o 76.582  2.2705 59.115  3.4774  59.442  4.9410  58.793  4.8950  76.791  3.2172 76.373  3.2046 0.4181061      4.540910  
1 1 1 -1  -13 18 o 12.342  0.8654 0.0000  0.0000  ?       ?       1.5245  0.2136  ?       ?      12.342  0.8654 ?              ?         
1 1 1 -1  -13 19 o 42.309  1.5465 17.993  1.2362  17.962  1.5169  18.056  2.1331  42.296  1.7932 42.323  2.5201 -0.2718353E-01 3.092962  
1 1 1 -1  -13 20 o 16.565  0.7667 2.7237  0.2504  2.6027  0.3248  2.9012  0.3933  16.118  1.0076 17.013  1.1559 -0.8943634     1.533435  
1 1 1 -1  -13 21 o 19.154  0.7843 3.5496  0.2870  4.1130  0.4986  3.2705  0.3509  20.243  1.2315 18.064  0.9714 2.179581       1.568501  
1 1 1 -1  -13 22 f 10.749  0.8936 0.0000  0.0000  ?       ?       1.1583  0.1921  ?       ?      10.749  0.8936 ?              ?         
1 1 1 -1  -13 23 o 27.396  0.8883 7.5546  0.4866  7.5177  0.6942  7.5904  0.6823  27.328  1.2702 27.464  1.2422 -0.1357841     1.776653  
1 1 1 -1  -13 24 o 34.831  1.0775 12.268  0.7503  12.383  1.0795  12.162  1.0436  34.983  1.5428 34.680  1.5046 0.3038673      2.155020  
1 1 1 -1  -13 25 o 10.750  0.7382 1.1597  0.1587  1.1597  0.1587  ?       ?       10.750  0.7382 ?       ?      ?              ?         
1 1 1 -1  -13 26 o 3.5345  1.1622 0.1209  0.0950  0.1209  0.0950  ?       ?       3.5345  1.1622 ?       ?      ?              ?         
1 1 1 -1  -13 27 o 14.603  0.9349 0.0000  0.0000  ?       ?       2.1506  0.2730  ?       ?      14.603  0.9349 ?              ?         
1 1 1 -1  -13 28 o 3.7601  1.5378 0.0000  0.0000  ?       ?       0.0579  0.1839  ?       ?      3.7601  1.5378 ?              ?         
1 1 1 -1  -13 29 f 15.584  0.7472 2.4339  0.2310  2.8631  0.3523  2.1102  0.3060  16.772  1.0504 14.396  1.0629 2.376025       1.494321  
1 1 1 -1  -13 30 o 9.3952  1.1779 0.0000  0.0000  ?       ?       0.9130  0.2213  ?       ?      9.3952  1.1779 ?              ?         
1 1 1 -1  -13 31 o 4.2822  1.2960 0.1941  0.1205  0.1941  0.1205  ?       ?       4.2822  1.2960 ?       ?      ?              ?         
1 1 1 -1  -13 32 o 9.8093  0.8913 1.0923  0.1568  1.3736  0.2075  0.7182  0.2393  11.565  0.8971 8.0533  1.5405 3.512028       1.782691  
1 1 1 -1  -13 34 o 8.5767  2.0972 0.0802  0.2279  3.2489  1.1109  -0.0590 0.2329  13.636  3.8848 3.5172  1.5814 10.11894       4.194328  
1 1 1 -1  -13 35 o 5.2503  1.8376 -0.7333 0.5457  0.0859  1.0980  -1.0020 0.6289  6.4179  3.0663 4.0827  2.0262 2.335155       3.675299  
1 1 1 -1  -12 1  o 35.637  1.4951 12.709  1.0656  12.586  1.4982  12.836  1.5159  35.462  2.1124 35.813  2.1165 -0.3505554     2.990275  
1 1 1 -1  -12 2  o 35.751  1.4988 12.791  1.0716  12.683  1.5095  12.901  1.5216  35.599  2.1201 35.904  2.1190 -0.3044281     2.997525  
1 1 1 -1  -12 3  o 146.855 4.3595 216.646 12.785  223.441 18.705  210.687 17.515  148.996 6.2769 144.714 6.0517 4.281830       8.719085  
1 1 1 -1  -12 4  o 58.142  2.4412 33.838  2.8387  33.838  2.8387  ?       ?       58.142  2.4412 ?       ?      ?              ?         
1 1 1 -1  -12 5  o 100.068 2.9522 100.425 5.9079  99.838  8.2884  101.031 8.4233  99.773  4.1536 100.364 4.1964 -0.5912704     5.904438  
1 1 1 -1  -12 6  o 73.460  2.1600 54.027  3.1721  54.986  4.5653  53.132  4.4108  74.089  3.0810 72.831  3.0281 1.257286       4.319933  
1 1 1 -1  -12 7  o 74.485  2.1997 55.026  3.2497  59.805  4.9966  51.523  4.2781  77.254  3.2339 71.717  2.9826 5.537018       4.399350  
1 1 1 -1  -12 8  o 38.125  1.5910 14.504  1.2102  13.917  1.6434  15.200  1.7886  37.286  2.2038 38.965  2.2952 -1.678772      3.181951  
1 1 1 -1  -12 9  o 57.684  2.4007 33.205  2.7593  31.618  3.7144  35.160  4.1219  56.157  3.3072 59.211  3.4807 -3.053581      4.801323  
1 1 1 -1  -12 10 o 65.470  2.7277 42.897  3.5628  44.857  5.2659  41.243  4.8383  66.839  3.9392 64.101  3.7740 2.738640       5.455309  
1 1 1 -1  -12 11 o 17.346  1.1165 0.0000  0.0000  ?       ?       3.0101  0.3873  ?       ?      17.346  1.1165 ?              ?         
1 1 1 -1  -12 12 o 49.265  2.0577 24.238  2.0205  23.131  2.7245  25.591  3.0117  48.024  2.8366 50.506  2.9816 -2.482166      4.115353  
1 1 1 -1  -12 13 o 40.348  1.4507 16.545  1.1323  17.325  1.4491  15.321  1.8145  41.598  1.7418 39.099  2.3204 2.498833       2.901349  
1 1 1 -1  -12 14 o 77.779  2.8103 61.246  4.1526  61.902  5.1423  60.017  7.0408  78.475  3.2764 77.084  4.5670 1.391258       5.620672  
1 1 1 -1  -12 15 o 103.535 3.0706 108.281 6.3583  108.058 8.9689  108.506 9.0151  103.430 4.3358 103.641 4.3492 -0.2112274     6.141214  
1 1 1 -1  -12 16 o 51.396  1.5204 26.488  1.5628  26.604  2.2221  26.374  2.1983  51.507  2.1571 51.285  2.1433 0.2224541      3.040810  
1 1 1 -1  -12 17 o 79.166  2.3421 63.078  3.7082  62.718  5.2186  63.444  5.2702  78.939  3.3055 79.393  3.3191 -0.4537354     4.684273  
1 1 1 -1  -12 18 o 30.916  0.9455 9.5679  0.5844  9.7217  0.8398  9.4236  0.8137  31.156  1.3477 30.675  1.3264 0.4807224      1.890953  
1 1 1 -1  -12 19 o 35.022  1.0610 12.248  0.7407  12.851  1.1022  11.751  1.0003  35.804  1.5392 34.241  1.4607 1.562542       2.121985  
1 1 1 -1  -12 20 o 16.865  0.8935 0.0000  0.0000  ?       ?       2.8478  0.3014  ?       ?      16.865  0.8935 ?              ?         
1 1 1 -1  -12 21 o 11.764  0.8784 0.0000  0.0000  ?       ?       1.3861  0.2067  ?       ?      11.764  0.8784 ?              ?         
1 1 1 -1  -12 22 o 16.842  0.7441 2.7635  0.2407  2.5715  0.2967  3.1327  0.4115  16.017  0.9263 17.666  1.1648 -1.649673      1.488207  
1 1 1 -1  -12 23 o 46.240  1.9784 21.950  1.8275  22.655  2.6632  21.323  2.5123  46.922  2.8379 45.558  2.7573 1.363491       3.956803  
1 1 1 -1  -12 24 o 19.418  0.7592 3.8067  0.2935  3.4482  0.4194  4.1507  0.4109  18.513  1.1329 20.324  1.0109 -1.810917      1.518300  
1 1 1 -1  -12 25 o 10.972  0.8868 0.0000  0.0000  ?       ?       1.2098  0.1946  ?       ?      10.972  0.8868 ?              ?         
1 1 1 -1  -12 26 o 6.4768  0.8152 0.4216  0.1056  0.4216  0.1056  ?       ?       6.4768  0.8152 ?       ?      ?              ?         
1 1 1 -1  -12 27 o 12.639  0.9301 0.0000  0.0000  ?       ?       1.6101  0.2351  ?       ?      12.639  0.9301 ?              ?         
1 1 1 -1  -12 28 o 22.943  1.1286 0.0000  0.0000  ?       ?       5.3440  0.5179  ?       ?      22.943  1.1286 ?              ?         
1 1 1 -1  -12 29 o 12.182  0.9754 0.0000  0.0000  ?       ?       1.5066  0.2376  ?       ?      12.182  0.9754 ?              ?         
1 1 1 -1  -12 31 o 4.7026  1.6252 0.0000  0.0000  ?       ?       0.2240  0.1862  ?       ?      4.7026  1.6252 ?              ?         
1 1 1 -1  -12 32 o 4.4008  0.7668 0.1773  0.1125  0.4345  0.1304  -0.5704 0.2224  6.4838  1.0059 2.3178  1.1577 4.166030       1.533650  
1 1 1 -1  -12 33 o 8.6319  0.9731 0.8892  0.1477  1.1048  0.1888  0.5497  0.2370  10.351  0.9122 6.9132  1.7191 3.437412       1.946139  
1 1 1 -1  -12 35 o 7.2470  1.7116 0.0000  0.0000  ?       ?       0.6242  0.2444  ?       ?      7.2470  1.7116 ?              ?         
1 1 1 -1  -11 1  f 44.482  1.8664 0.0000  0.0000  ?       ?       19.795  1.6605  ?       ?      44.482  1.8664 ?              ?         
1 1 1 -1  -11 2  o 160.588 4.7442 258.872 15.221  266.840 22.153  251.747 20.949  162.914 6.7991 158.262 6.6183 4.652069       9.488424  
1 1 1 -1  -11 3  o 189.631 5.6194 361.942 21.299  355.056 29.513  369.427 30.770  187.765 7.8589 191.497 8.0341 -3.731705      11.23872  
1 1 1 -1  -11 4  o 265.786 7.9151 716.620 42.074  714.390 59.283  718.882 59.722  265.378 11.170 266.195 11.218 -0.8167725     15.83015  
1 1 1 -1  -11 5  o 109.650 3.2254 120.497 7.0718  119.037 9.8827  122.029 10.124  108.971 4.5345 110.329 4.5880 -1.357643      6.450710  
1 1 1 -1  -11 6  o 106.001 3.1177 112.551 6.6058  110.316 9.1547  114.979 9.5413  104.907 4.3633 107.096 4.4545 -2.189125      6.235465  
1 1 1 -1  -11 7  o 107.166 3.1535 115.121 6.7575  116.747 9.6850  113.578 9.4330  107.902 4.4879 106.431 4.4315 1.470856       6.307077  
1 1 1 -1  -11 8  o 128.195 3.7757 165.012 9.6780  167.360 13.882  162.791 13.499  129.078 5.3775 127.312 5.3017 1.766167       7.551486  
1 1 1 -1  -11 9  o 204.473 6.0810 423.380 24.851  433.531 35.961  414.102 34.380  206.786 8.6953 202.159 8.5033 4.626343       12.16199  
1 1 1 -1  -11 10 o 120.351 3.5507 145.511 8.5410  142.455 11.821  148.850 12.355  119.037 4.9651 121.665 5.0773 -2.627853      7.101498  
1 1 1 -1  -11 11 o 60.769  2.2314 35.601  2.4345  40.242  4.7342  33.932  2.8385  63.329  3.7378 58.209  2.4382 5.119793       4.462729  
1 1 1 -1  -11 12 o 107.808 3.1833 116.893 6.8626  115.648 9.5999  118.193 9.8139  107.225 4.4765 108.391 4.5271 -1.166466      6.366604  
1 1 1 -1  -11 13 o 36.903  1.0944 13.628  0.8076  13.777  1.1533  13.484  1.1312  37.101  1.5543 36.705  1.5410 0.3965797      2.188702  
1 1 1 -1  -11 14 o 38.494  1.3934 14.910  1.0196  15.066  1.2627  14.619  1.7281  38.793  1.6275 38.195  2.2623 0.5984650      2.786874  
1 1 1 -1  -11 15 o 143.882 6.1914 214.326 17.787  222.350 26.075  207.344 24.325  146.302 8.9115 141.462 8.5976 4.840118       12.38275  
1 1 1 -1  -11 16 o 47.345  1.9973 22.105  1.8644  24.897  2.9512  20.250  2.4050  49.778  2.9644 44.912  2.6775 4.865379       3.994564  
1 1 1 -1  -11 17 o 73.966  3.1106 55.340  4.6014  55.555  6.5342  55.128  6.4809  74.107  4.4086 73.825  4.3894 0.2820740      6.221102  
1 1 1 -1  -11 18 o 24.842  0.7887 6.0957  0.3881  6.7477  0.6012  5.6298  0.5082  25.965  1.1577 23.718  1.0713 2.246746       1.577333  
1 1 1 -1  -11 19 o 36.428  1.1071 13.221  0.8035  12.432  1.0801  14.198  1.2023  35.220  1.5334 37.635  1.5973 -2.415199      2.214198  
1 1 1 -1  -11 20 o 59.116  1.7585 35.204  2.0792  35.235  2.9459  35.174  2.9349  59.141  2.4905 59.091  2.4834 0.4996109E-01  3.517088  
1 1 1 -1  -11 21 o 18.041  0.9825 0.0000  0.0000  ?       ?       3.2602  0.3545  ?       ?      18.041  0.9825 ?              ?         
1 1 1 -1  -11 22 o 43.173  1.3031 18.794  1.1251  18.726  1.5938  18.861  1.5886  43.094  1.8492 43.252  1.8364 -0.1573257     2.606167  
1 1 1 -1  -11 23 o 33.540  1.0494 11.293  0.7015  11.722  1.0438  10.940  0.9472  34.111  1.5301 32.968  1.4366 1.142616       2.098767  
1 1 1 -1  -11 24 o 30.873  1.0001 9.4649  0.6105  10.589  0.9545  8.6864  0.7942  32.389  1.4734 29.356  1.3526 3.032610       2.000149  
1 1 1 -1  -11 25 o 27.800  1.6890 0.0000  0.0000  ?       ?       7.8484  0.9391  ?       ?      27.800  1.6890 ?              ?         
1 1 1 -1  -11 26 o 14.612  0.6948 2.1378  0.2008  2.0775  0.2631  2.2219  0.3106  14.373  0.9152 14.851  1.0457 -0.4784584     1.389679  
1 1 1 -1  -11 27 o 38.709  1.4859 14.911  1.0384  16.967  1.9960  14.149  1.2159  40.202  2.4825 37.216  1.6336 2.985912       2.971748  
1 1 1 -1  -11 28 f 6.9294  0.8250 0.5705  0.1165  1.0815  0.1628  0.0333  0.1669  10.365  0.7853 3.4937  1.4512 6.871572       1.650090  
1 1 1 -1  -11 29 o 11.267  0.6707 1.2983  0.1470  1.6914  0.2123  0.9366  0.2037  12.939  0.8205 9.5952  1.0613 3.343296       1.341465  
1 1 1 -1  -11 30 o 11.354  0.8224 1.3049  0.1868  1.3049  0.1868  ?       ?       11.354  0.8224 ?       ?      ?              ?         
1 1 1 -1  -11 31 o 11.630  0.6953 1.3831  0.1583  1.3573  0.2034  1.4227  0.2522  11.523  0.8826 11.736  1.0746 -0.2132072     1.390602  
1 1 1 -1  -11 32 o 7.9748  0.8679 0.6511  0.1384  0.6511  0.1384  ?       ?       7.9748  0.8679 ?       ?      ?              ?         
1 1 1 -1  -11 33 o 4.1143  1.0530 0.0909  0.1069  0.0073  0.1249  0.3202  0.2070  2.8656  1.2255 5.3631  1.7126 -2.497488      2.105902  
1 1 1 -1  -11 34 o 4.0064  1.4478 0.1570  0.1492  0.1570  0.1492  ?       ?       4.0064  1.4478 ?       ?      ?              ?         
1 1 1 -1  -11 35 o 4.8172  1.3983 0.2636  0.1426  0.2636  0.1426  ?       ?       4.8172  1.3983 ?       ?      ?              ?         
1 1 1 -1  -10 1  o 119.693 3.5229 143.555 8.4329  144.682 12.005  142.458 11.849  120.155 4.9955 119.230 4.9688 0.9257965      7.045862  
1 1 1 -1  -10 2  o 55.350  2.3101 30.649  2.5573  30.649  2.5573  ?       ?       55.350  2.3101 ?       ?      ?              ?         
1 1 1 -1  -10 3  o 88.119  2.6068 77.337  4.5736  73.820  6.1319  81.748  6.8665  85.875  3.5702 90.363  3.7994 -4.488022      5.213653  
1 1 1 -1  -10 4  o 209.844 6.1892 443.073 25.975  444.935 36.876  441.239 36.594  210.279 8.7682 209.408 8.7375 0.8707275      12.37841  
1 1 1 -1  -10 5  o 170.827 5.0328 293.042 17.193  290.306 24.082  295.886 24.553  170.018 7.0822 171.637 7.1525 -1.618805      10.06558  
1 1 1 -1  -10 6  o 117.244 3.4483 137.736 8.0843  139.437 11.566  136.111 11.304  117.950 4.9031 116.538 4.8499 1.412231       6.896513  
1 1 1 -1  -10 7  o 112.097 3.3006 125.936 7.3996  126.807 10.519  125.083 10.411  112.480 4.6757 111.714 4.6599 0.7664871      6.601270  
1 1 1 -1  -10 8  o 69.233  2.0350 47.941  2.8162  49.021  4.0677  46.947  3.9029  69.981  2.9063 68.486  2.8494 1.494736       4.070095  
1 1 1 -1  -10 9  o 16.052  0.7463 2.5767  0.2396  2.5767  0.2396  ?       ?       16.052  0.7463 ?       ?      ?              ?         
1 1 1 -1  -10 10 o 242.474 7.2305 597.906 35.063  595.844 49.406  599.997 49.770  242.061 10.205 242.887 10.246 -0.8261414     14.46096  
1 1 1 -1  -10 11 o 97.023  2.8618 94.302  5.5468  91.588  7.6249  97.352  8.0838  95.547  3.9902 98.499  4.1035 -2.951828      5.723657  
1 1 1 -1  -10 12 o 55.584  1.6370 30.874  1.8170  32.003  2.6604  29.887  2.4875  56.534  2.3529 54.635  2.2764 1.899349       3.273900  
1 1 1 -1  -10 13 o 62.759  1.8531 39.466  2.3260  39.585  3.2968  39.348  3.2821  62.853  2.6226 62.665  2.6187 0.1883202      3.706216  
1 1 1 -1  -10 14 o 44.779  1.3309 19.978  1.1872  21.147  1.7767  19.035  1.5958  45.955  1.9331 43.603  1.8300 2.352016       2.661858  
1 1 1 -1  -10 15 o 47.332  1.4066 22.403  1.3298  23.150  1.9405  21.742  1.8260  48.073  2.0183 46.591  1.9596 1.482407       2.813143  
1 1 1 -1  -10 16 o 25.423  0.7903 6.4236  0.4000  6.9165  0.6016  6.0329  0.5356  26.290  1.1441 24.555  1.0906 1.735909       1.580559  
1 1 1 -1  -10 17 o 39.412  1.1789 15.502  0.9267  16.294  1.3734  14.839  1.2557  40.333  1.7025 38.492  1.6311 1.840763       2.357818  
1 1 1 -1  -10 18 o 29.593  1.2788 0.0000  0.0000  ?       ?       8.7657  0.7569  ?       ?      29.593  1.2788 ?              ?         
1 1 1 -1  -10 19 o 75.738  3.2097 58.304  4.8611  57.645  6.8028  58.992  6.9488  75.306  4.5168 76.169  4.5615 -0.8627014     6.419363  
1 1 1 -1  -10 20 o 43.510  1.8809 18.790  1.6167  20.839  2.5357  17.386  2.0984  45.464  2.7887 41.557  2.5248 3.906544       3.761863  
1 1 1 -1  -10 21 o 37.216  1.1363 13.900  0.8456  13.607  1.1815  14.207  1.2108  36.815  1.6046 37.617  1.6094 -0.8021088     2.272625  
1 1 1 -1  -10 22 o 22.935  0.7705 5.2432  0.3518  5.5723  0.5292  4.9825  0.4709  23.574  1.1223 22.295  1.0561 1.279058       1.541080  
1 1 1 -1  -10 23 o 50.017  1.5136 25.350  1.5141  25.117  2.1354  25.585  2.1472  49.785  2.1446 50.250  2.1366 -0.4640884     3.027277  
1 1 1 -1  -10 24 o 6.7570  0.6313 0.4655  0.0816  0.4854  0.1027  0.4313  0.1343  6.9599  0.7376 6.5541  1.0247 0.4058766      1.262541  
1 1 1 -1  -10 25 o 22.694  0.8047 5.1385  0.3606  5.4514  0.5630  4.9208  0.4696  23.265  1.2099 22.122  1.0614 1.143110       1.609498  
1 1 1 -1  -10 26 o 25.533  1.1986 0.0000  0.0000  ?       ?       6.5811  0.6121  ?       ?      25.533  1.1986 ?              ?         
1 1 1 -1  -10 27 o 29.970  1.8319 0.0000  0.0000  ?       ?       9.2216  1.0980  ?       ?      29.970  1.8319 ?              ?         
1 1 1 -1  -10 28 o 24.284  1.0576 5.9679  0.5102  6.5446  0.7785  5.5337  0.6754  25.286  1.5393 23.281  1.4506 2.004721       2.115115  
1 1 1 -1  -10 29 o 9.5782  0.7762 0.9254  0.1487  0.9254  0.1487  ?       ?       9.5782  0.7762 ?       ?      ?              ?         
1 1 1 -1  -10 31 o 21.840  1.1193 0.0000  0.0000  ?       ?       4.9284  0.4889  ?       ?      21.840  1.1193 ?              ?         
1 1 1 -1  -10 32 o 14.840  0.7564 2.1301  0.2169  2.9346  0.3685  1.7037  0.2683  16.834  1.0945 12.846  1.0443 3.987815       1.512812  
1 1 1 -1  -10 33 o 5.6756  0.9935 0.2936  0.1069  0.1895  0.1258  0.5642  0.2029  4.2215  1.3337 7.1297  1.4729 -2.908196      1.987043  
1 1 1 -1  -10 34 o 11.393  0.7428 1.3572  0.1667  1.3523  0.2180  1.3640  0.2589  11.412  0.9551 11.374  1.1380 0.3827190E-01  1.485690  
1 1 1 -1  -10 35 o 4.0901  0.9706 0.1684  0.1158  0.3003  0.1369  -0.1637 0.2172  5.1491  1.3227 3.0310  1.4207 2.118049       1.941106  
1 1 1 -1  -9  1  o 142.537 4.2122 203.456 11.999  200.103 16.603  207.123 17.362  141.312 5.8745 143.761 6.0384 -2.448822      8.424442  
1 1 1 -1  -9  2  o 114.186 3.3560 130.534 7.6632  131.890 10.942  129.229 10.736  114.767 4.7671 113.605 4.7250 1.162506       6.712018  
1 1 1 -1  -9  3  o 157.911 4.6425 249.971 14.661  251.475 20.860  248.503 20.611  158.380 6.5854 157.443 6.5457 0.9363861      9.285074  
1 1 1 -1  -9  4  o 332.998 9.8817 1120.69 65.767  1146.78 95.152  1096.82 91.002  336.664 14.132 329.333 13.816 7.330017       19.76336  
1 1 1 -1  -9  5  o 182.868 5.3866 335.587 19.700  334.548 27.773  336.640 27.949  182.584 7.6055 183.152 7.6300 -0.5679474     10.77315  
1 1 1 -1  -9  6  f 154.258 4.5416 238.590 14.011  240.071 19.925  237.141 19.706  154.730 6.4388 153.786 6.4068 0.9448395      9.083222  
1 1 1 -1  -9  7  o 161.260 4.7520 260.925 15.326  261.955 21.718  259.903 21.630  161.577 6.7207 160.943 6.7199 0.6338959      9.503925  
1 1 1 -1  -9  8  o 299.177 8.8953 907.719 53.225  909.456 75.470  906.000 75.075  299.455 12.601 298.900 12.559 0.5553894      17.79062  
1 1 1 -1  -9  9  o 209.286 6.1871 441.495 25.893  436.779 36.216  446.426 37.035  208.153 8.6993 210.420 8.8003 -2.266556      12.37426  
1 1 1 -1  -9  10 o 159.849 4.7181 256.932 15.083  257.509 21.400  256.362 21.263  160.025 6.6865 159.672 6.6582 0.3530273      9.436150  
1 1 1 -1  -9  11 o 73.435  2.1631 53.913  3.1725  52.366  4.3493  55.671  4.6377  72.313  3.0072 74.557  3.1102 -2.243538      4.326292  
1 1 1 -1  -9  12 o 41.631  1.2334 17.332  1.0265  17.647  1.4797  17.040  1.4251  41.995  1.7617 41.267  1.7267 0.7285652      2.466815  
1 1 1 -1  -9  13 f 64.944  1.9126 42.197  2.4816  43.427  3.6106  41.095  3.4165  65.839  2.7420 64.050  2.6670 1.789299       3.825123  
1 1 1 -1  -9  14 o 53.656  1.5835 28.607  1.6888  30.824  2.5666  26.914  2.2426  55.473  2.3134 51.840  2.1630 3.632107       3.167073  
1 1 1 -1  -9  15 o 32.166  0.9690 10.354  0.6234  10.334  0.8826  10.374  0.8806  32.135  1.3733 32.197  1.3675 -0.6140518E-01 1.938083  
1 1 1 -1  -9  16 o 44.185  1.3147 19.488  1.1588  20.429  1.7155  18.698  1.5714  45.161  1.8993 43.208  1.8184 1.952579       2.629476  
1 1 1 -1  -9  17 o 10.372  0.8135 0.0000  0.0000  ?       ?       1.0761  0.1687  ?       ?      10.372  0.8135 ?              ?         
1 1 1 -1  -9  18 o 62.404  1.8477 39.046  2.3036  37.982  3.1700  40.236  3.3533  61.508  2.5769 63.299  2.6488 -1.791286      3.695470  
1 1 1 -1  -9  19 o 51.181  1.5222 26.270  1.5579  25.912  2.1794  26.645  2.2279  50.824  2.1440 51.537  2.1614 -0.7125130     3.044449  
1 1 1 -1  -9  20 o 11.893  0.5729 1.3728  0.1331  1.2306  0.1680  1.6131  0.2184  11.090  0.7573 12.696  0.8600 -1.606220      1.145864  
1 1 1 -1  -9  21 o 41.017  1.8123 16.914  1.4842  15.999  2.0291  17.967  2.1767  39.830  2.5472 42.205  2.5787 -2.374969      3.624622  
1 1 1 -1  -9  22 o 35.904  1.6697 12.620  1.1788  10.819  1.5087  15.442  1.8887  32.728  2.3049 39.080  2.4164 -6.352596      3.339400  
1 1 1 -1  -9  23 o 30.103  0.9567 9.0759  0.5736  9.4345  0.8578  8.7859  0.7713  30.634  1.4002 29.572  1.3041 1.061180       1.913418  
1 1 1 -1  -9  25 o 22.389  0.7819 5.0014  0.3477  5.3757  0.5302  4.7189  0.4606  23.113  1.1470 21.664  1.0631 1.448280       1.563890  
1 1 1 -1  -9  26 o 10.383  0.8870 0.0000  0.0000  ?       ?       1.0835  0.1842  ?       ?      10.383  0.8870 ?              ?         
1 1 1 -1  -9  27 o 17.233  0.6978 2.9973  0.2399  2.9228  0.3490  3.0640  0.3304  17.025  1.0251 17.442  0.9471 -0.4170666     1.395606  
1 1 1 -1  -9  29 o 3.5294  1.4348 0.0000  0.0000  ?       ?       0.0548  0.1591  ?       ?      3.5294  1.4348 ?              ?         
1 1 1 -1  -9  30 o 12.853  0.6753 1.6543  0.1722  1.9734  0.2597  1.4038  0.2301  13.949  0.9309 11.757  0.9786 2.192753       1.350601  
1 1 1 -1  -9  31 o 5.8272  0.8713 0.3501  0.0951  0.3104  0.1177  0.4247  0.1613  5.3881  1.1286 6.2664  1.3277 -0.8782959     1.742610  
1 1 1 -1  -9  32 o 14.081  1.0484 0.0000  0.0000  ?       ?       2.0441  0.2952  ?       ?      14.081  1.0484 ?              ?         
1 1 1 -1  -9  33 o 3.1385  1.4003 0.0000  0.0000  ?       ?       -0.0501 0.1795  ?       ?      3.1385  1.4003 ?              ?         
1 1 1 -1  -9  34 o 15.018  0.8033 2.3144  0.2413  2.3144  0.2413  ?       ?       15.018  0.8033 ?       ?      ?              ?         
1 1 1 -1  -9  35 o 7.1831  0.8397 0.6801  0.1397  1.2963  0.1871  -0.0970 0.2101  11.185  0.8365 3.1813  1.4562 8.003537       1.679358  
1 1 1 -1  -8  1  o 241.264 10.138 585.332 48.634  628.486 73.724  552.083 64.712  248.976 14.805 233.551 13.854 15.42505       20.27641  
1 1 1 -1  -8  2  o 100.143 4.1658 99.599  8.2841  93.345  10.956  107.948 12.658  96.513  5.6760 103.772 6.0992 -7.258148      8.331669  
1 1 1 -1  -8  3  o 123.967 5.1608 153.626 12.757  161.518 18.943  147.077 17.257  126.859 7.4663 121.075 7.1267 5.784508       10.32157  
1 1 1 -1  -8  4  o 179.975 7.5118 325.834 27.013  334.493 39.242  318.035 37.241  182.228 10.767 177.723 10.477 4.505539       15.02362  
1 1 1 -1  -8  5  o 378.136 16.177 1474.40 122.340 1473.19 172.813 1475.61 173.217 377.990 22.860 378.282 22.895 -0.2926025     32.35349  
1 1 1 -1  -8  6  o 163.375 6.8108 268.280 22.251  265.594 31.150  271.080 31.795  162.544 9.5820 164.205 9.6816 -1.661194      13.62162  
1 1 1 -1  -8  7  o 266.710 11.234 721.267 59.884  705.776 82.857  738.208 86.649  263.758 15.707 269.661 16.066 -5.903046      22.46847  
1 1 1 -1  -8  8  o 451.377 19.690 2136.02 177.317 2053.27 240.825 2233.99 262.044 442.352 27.221 460.403 28.458 -18.05164      39.38080  
1 1 1 -1  -8  9  o 309.890 9.2277 973.536 57.180  985.182 81.837  962.427 79.928  311.674 13.129 308.105 12.971 3.569153       18.45542  
1 1 1 -1  -8  10 o 80.723  2.3719 65.236  3.8292  64.926  5.3863  65.552  5.4448  80.530  3.3443 80.917  3.3645 -0.3865128     4.743841  
1 1 1 -1  -8  11 o 116.310 3.4279 135.642 7.9723  133.942 11.136  137.428 11.418  115.565 4.8181 117.055 4.8773 -1.490044      6.855855  
1 1 1 -1  -8  12 o 85.418  2.5212 73.107  4.3069  72.446  6.0522  73.786  6.1301  85.027  3.5590 85.809  3.5720 -0.7824173     5.042379  
1 1 1 -1  -8  13 o 156.148 4.6224 246.068 14.435  247.876 20.565  244.312 20.265  156.708 6.5617 155.588 6.5124 1.119965       9.244826  
1 1 1 -1  -8  14 o 85.344  2.5181 73.066  4.2974  73.753  6.1426  72.408  6.0144  85.735  3.5823 84.953  3.5398 0.7822647      5.036238  
1 1 1 -1  -8  15 o 31.236  0.9481 9.7539  0.5918  9.9605  0.8590  9.5673  0.8164  31.550  1.3614 30.921  1.3200 0.6285172      1.896281  
1 1 1 -1  -8  16 o 27.079  0.8464 7.3112  0.4569  7.6448  0.6793  7.0355  0.6175  27.641  1.2287 26.517  1.1644 1.123627       1.692847  
1 1 1 -1  -8  17 o 143.691 4.2959 210.369 12.345  209.436 17.381  211.318 17.538  143.376 6.0613 144.007 6.0892 -0.6305389     8.591717  
1 1 1 -1  -8  18 o 69.417  2.0606 48.219  2.8520  45.921  3.8538  51.002  4.2404  67.604  2.8503 71.230  2.9766 -3.626137      4.121161  
1 1 1 -1  -8  19 o 37.534  1.1382 14.069  0.8521  14.642  1.2615  13.588  1.1557  38.234  1.6496 36.834  1.5688 1.399715       2.276491  
1 1 1 -1  -8  20 o 15.459  0.6569 2.0811  0.1875  3.3005  0.3606  1.6291  0.2196  18.159  0.9929 12.760  0.8604 5.399631       1.313850  
1 1 1 -1  -8  21 o 25.451  0.8622 6.4709  0.4375  6.7031  0.6492  6.2778  0.5921  25.867  1.2549 25.035  1.1826 0.8314896      1.724305  
1 1 1 -1  -8  22 o 54.681  1.6412 30.181  1.7944  30.460  2.5721  29.917  2.5045  54.922  2.3415 54.440  2.3003 0.4824219      3.282387  
1 1 1 -1  -8  23 o 22.127  1.4288 4.7476  0.5990  5.5692  1.0617  4.3639  0.7255  23.446  2.2642 20.809  1.7433 2.636679       2.857602  
1 1 1 -1  -8  24 o 25.423  1.5106 6.6567  0.7542  5.9646  1.1432  7.1901  1.0036  24.193  2.3627 26.653  1.8828 -2.460533      3.021118  
1 1 1 -1  -8  25 o 3.1756  0.8834 0.0398  0.0819  -0.0041 0.1035  0.1131  0.1339  2.6112  1.1161 3.7400  1.3696 -1.128829      1.766756  
1 1 1 -1  -8  26 o 23.243  0.8606 5.4028  0.3942  5.7408  0.6199  5.1732  0.5108  23.832  1.3005 22.653  1.1275 1.178816       1.721196  
1 1 1 -1  -8  27 o 4.0722  0.7794 0.1568  0.0851  0.3232  0.1105  -0.0855 0.1333  5.5744  1.0294 2.5699  1.1706 3.004505       1.558870  
1 1 1 -1  -8  28 o 16.160  2.0786 0.0000  0.0000  ?       ?       2.7205  0.6718  ?       ?      16.160  2.0786 ?              ?         
1 1 1 -1  -8  29 f 14.280  0.9134 0.0000  0.0000  ?       ?       2.0614  0.2609  ?       ?      14.280  0.9134 ?              ?         
1 1 1 -1  -8  30 o 14.249  1.0331 0.0000  0.0000  ?       ?       2.0654  0.2944  ?       ?      14.249  1.0331 ?              ?         
1 1 1 -1  -8  31 o 15.560  0.7509 2.4094  0.2295  2.9593  0.3692  2.0629  0.2930  16.948  1.0892 14.171  1.0339 2.776990       1.501730  
1 1 1 -1  -8  32 o 10.800  0.6468 1.1839  0.1374  1.1440  0.1777  1.2433  0.2168  10.594  0.8384 11.005  0.9852 -0.4107475     1.293676  
1 1 1 -1  -8  33 f 4.3929  1.0226 0.1857  0.0995  0.1455  0.1214  0.2680  0.1738  3.8267  1.3135 4.9592  1.5678 -1.132420      2.045253  
1 1 1 -1  -8  35 o 5.3947  1.6349 0.0000  0.0000  ?       ?       0.3385  0.1916  ?       ?      5.3947  1.6349 ?              ?         
1 1 1 -1  -7  1  o 93.329  2.7423 87.213  5.1171  85.889  7.1304  88.619  7.3479  92.600  3.8501 94.058  3.9060 -1.457977      5.484548  
1 1 1 -1  -7  2  o 277.587 8.2683 782.924 45.903  783.474 64.984  782.377 64.851  277.682 11.701 277.493 11.685 0.1885986      16.53660  
1 1 1 -1  -7  3  o 199.882 5.9104 402.625 23.623  407.448 33.813  398.026 33.017  201.042 8.4095 198.723 8.3072 2.318863       11.82072  
1 1 1 -1  -7  4  o 60.086  1.7707 36.088  2.1262  37.075  3.0806  35.189  2.9383  60.870  2.5305 59.302  2.4774 1.567802       3.541309  
1 1 1 -1  -7  5  o 137.441 4.0421 189.426 11.111  189.180 15.696  189.674 15.731  137.352 5.7137 137.530 5.7191 -0.1787567     8.084232  
1 1 1 -1  -7  6  o 274.346 8.1243 759.537 44.575  753.961 62.645  765.257 63.440  273.333 11.460 275.360 11.519 -2.026917      16.24869  
1 1 1 -1  -7  7  o 210.434 6.1953 444.685 26.066  438.153 36.317  451.624 37.434  208.849 8.6945 212.020 8.8279 -3.171341      12.39056  
1 1 1 -1  -7  8  o 166.848 4.9080 279.145 16.378  280.174 23.257  278.134 23.067  167.152 6.9567 166.544 6.9252 0.6077576      9.816053  
1 1 1 -1  -7  9  o 248.312 7.3343 620.735 36.416  628.122 52.169  613.715 50.855  249.741 10.445 246.884 10.299 2.856720       14.66867  
1 1 1 -1  -7  10 o 191.210 8.0200 368.734 30.618  382.981 44.906  356.357 41.856  194.618 11.537 187.801 11.144 6.817245       16.03998  
1 1 1 -1  -7  11 o 262.309 11.179 706.533 58.629  697.547 81.808  716.022 84.067  260.645 15.693 263.972 15.923 -3.327576      22.35707  
1 1 1 -1  -7  12 o 58.337  2.4279 34.085  2.8326  33.909  3.9863  34.264  4.0259  58.185  3.4256 58.488  3.4416 -0.3033295     4.855809  
1 1 1 -1  -7  13 o 27.791  0.8676 7.4896  0.4715  8.8475  0.7715  6.6799  0.5957  29.740  1.2970 25.842  1.1526 3.897690       1.735181  
1 1 1 -1  -7  14 o 141.206 4.1779 200.967 11.795  204.249 16.948  197.886 16.425  142.314 5.9546 140.098 5.8618 2.216202       8.355704  
1 1 1 -1  -7  15 o 147.320 4.3749 219.614 12.888  221.863 18.418  217.456 18.041  148.049 6.2202 146.590 6.1537 1.458984       8.749794  
1 1 1 -1  -7  16 o 74.126  2.1921 55.136  3.2491  55.781  4.6568  54.524  4.5355  74.546  3.1234 73.706  3.0767 0.8402252      4.384287  
1 1 1 -1  -7  17 o 38.651  1.1788 14.912  0.9097  14.164  1.2429  15.775  1.3351  37.610  1.6523 39.691  1.6818 -2.080490      2.357662  
1 1 1 -1  -7  18 o 102.991 3.0617 107.169 6.3055  106.165 8.8250  108.215 9.0126  102.505 4.3047 103.477 4.3549 -0.9723740     6.123330  
1 1 1 -1  -7  19 o 2.9443  1.3341 0.0000  0.0000  ?       ?       -0.0985 0.1690  ?       ?      2.9443  1.3341 ?              ?         
1 1 1 -1  -7  20 f 88.606  2.6373 79.303  4.6682  77.189  6.4189  81.676  6.8014  87.370  3.6734 89.843  3.7852 -2.473145      5.274585  
1 1 1 -1  -7  21 o 52.892  1.5854 28.029  1.6730  26.761  2.2708  29.534  2.4741  51.594  2.2007 54.190  2.2828 -2.596634      3.170851  
1 1 1 -1  -7  22 f 10.611  0.8508 1.1273  0.1806  1.1273  0.1806  ?       ?       10.611  0.8508 ?       ?      ?              ?         
1 1 1 -1  -7  23 o 32.010  1.4020 0.0000  0.0000  ?       ?       10.295  0.8976  ?       ?      32.010  1.4020 ?              ?         
1 1 1 -1  -7  24 o 37.183  1.5194 14.031  1.0196  14.038  1.9072  14.028  1.2065  37.070  2.5725 37.296  1.6175 -0.2253761     3.038720  
1 1 1 -1  -7  25 o 31.027  1.6580 9.4537  0.9754  11.190  1.7273  8.6407  1.1819  32.934  2.6224 29.120  2.0294 3.813946       3.315958  
1 1 1 -1  -7  26 o 36.854  1.5101 13.228  1.0015  12.351  1.1664  15.692  1.9540  34.844  1.6737 38.864  2.5139 -4.020039      3.020113  
1 1 1 -1  -7  27 o 17.812  1.0539 3.1993  0.3754  3.1993  0.3754  ?       ?       17.812  1.0539 ?       ?      ?              ?         
1 1 1 -1  -7  28 o 15.511  1.5414 3.1186  0.3415  3.5714  0.3913  1.6709  0.6996  18.801  1.0406 12.221  2.9019 6.580301       3.082824  
1 1 1 -1  -7  31 o 14.021  0.6228 2.0314  0.1720  2.2189  0.2314  1.8003  0.2569  14.782  0.7828 13.260  0.9688 1.521076       1.245561  
1 1 1 -1  -7  32 o 11.726  0.6803 1.4482  0.1506  2.0248  0.2158  0.9012  0.2102  14.118  0.7641 9.3336  1.1259 4.784457       1.360692  
1 1 1 -1  -7  33 o 4.6031  0.9615 0.2423  0.1046  0.3356  0.1285  0.0586  0.1802  5.5615  1.1900 3.6447  1.5106 1.916777       1.923043  
1 1 1 -1  -7  34 o 7.5350  0.8863 0.6384  0.1226  0.7185  0.1565  0.5110  0.1974  8.3318  0.9393 6.7382  1.5032 1.593560       1.772531  
1 1 1 -1  -7  35 o 8.6202  0.8342 0.8313  0.1336  1.0069  0.1803  0.6174  0.1990  9.8281  0.9173 7.4123  1.3935 2.415800       1.668372  
1 1 1 -1  -6  1  o 163.978 4.8447 270.521 15.886  267.835 22.222  273.328 22.719  163.152 6.8101 164.805 6.8927 -1.652359      9.689466  
1 1 1 -1  -6  2  o 55.603  1.6351 30.939  1.8183  30.989  2.5735  30.888  2.5695  55.649  2.3122 55.558  2.3125 0.9065247E-01  3.270149  
1 1 1 -1  -6  3  o 94.906  2.7893 90.231  5.2931  91.516  7.5900  89.013  7.3852  95.562  3.9712 94.249  3.9179 1.313225       5.578599  
1 1 1 -1  -6  4  o 299.116 8.9895 915.846 53.778  914.995 75.915  916.704 76.193  298.986 12.695 299.246 12.731 -0.2598572     17.97904  
1 1 1 -1  -6  5  o 164.957 4.8707 273.936 16.069  275.274 22.829  272.622 22.621  165.354 6.9031 164.561 6.8731 0.7933960      9.741314  
1 1 1 -1  -6  6  o 129.954 3.8248 169.423 9.9409  169.381 14.045  169.466 14.072  129.938 5.4045 129.970 5.4136 -0.3204346E-01 7.649598  
1 1 1 -1  -6  7  o 277.022 8.2091 775.201 45.472  785.793 65.163  765.148 63.483  278.847 11.684 275.197 11.534 3.650574       16.41827  
1 1 1 -1  -6  8  o 68.570  2.8483 0.0000  0.0000  ?       ?       47.042  3.9061  ?       ?      68.570  2.8483 ?              ?         
1 1 1 -1  -6  9  o 218.041 6.4261 477.676 28.023  479.068 39.776  476.304 39.485  218.354 9.1081 217.728 9.0676 0.6260834      12.85222  
1 1 1 -1  -6  10 o 85.979  3.5755 0.0000  0.0000  ?       ?       73.989  6.1484  ?       ?      85.979  3.5755 ?              ?         
1 1 1 -1  -6  11 o 186.833 5.5103 351.005 20.588  354.081 29.382  348.038 28.857  187.632 7.8296 186.034 7.7558 1.597931       11.02062  
1 1 1 -1  -6  12 o 83.514  2.4697 69.577  4.1138  73.408  6.0976  66.376  5.5733  85.614  3.5611 81.414  3.4228 4.199326       4.939376  
1 1 1 -1  -6  13 o 11.432  0.7395 1.3013  0.1665  1.6402  0.2453  1.0117  0.2267  12.806  0.9576 10.057  1.1271 2.748718       1.478951  
1 1 1 -1  -6  14 o 78.127  3.2579 61.217  5.0837  63.365  7.4273  59.323  6.9730  79.409  4.6766 76.845  4.5371 2.563484       6.515790  
1 1 1 -1  -6  15 o 101.673 3.0049 103.764 6.1037  106.686 8.8832  101.151 8.4008  103.019 4.3114 100.327 4.1867 2.692818       6.009752  
1 1 1 -1  -6  16 o 53.300  1.5827 28.261  1.6774  30.263  2.5412  26.715  2.2329  54.957  2.3120 51.642  2.1619 3.314781       3.165303  
1 1 1 -1  -6  17 o 112.430 3.3356 127.444 7.4886  123.370 10.250  132.109 10.967  110.525 4.6369 114.334 4.7962 -3.808556      6.671172  
1 1 1 -1  -6  18 o 71.492  2.1190 51.344  3.0290  52.079  4.3446  50.648  4.2252  71.988  3.0176 70.997  2.9756 0.9909897      4.237995  
1 1 1 -1  -6  19 o 126.332 3.7724 161.967 9.5180  156.987 13.046  167.633 13.917  124.294 5.2480 128.371 5.4206 -4.077286      7.544893  
1 1 1 -1  -6  20 o 54.521  1.6314 29.771  1.7759  28.602  2.4256  31.121  2.6071  53.374  2.2723 55.668  2.3416 -2.294056      3.262893  
1 1 1 -1  -6  21 o 52.185  1.5680 27.376  1.6364  27.163  2.3163  27.588  2.3122  51.981  2.2280 52.389  2.2068 -0.4076004     3.135926  
1 1 1 -1  -6  22 o 54.554  1.6431 29.906  1.7878  28.506  2.4219  31.583  2.6502  53.166  2.2777 55.942  2.3687 -2.776646      3.286134  
1 1 1 -1  -6  23 o 35.981  1.1326 13.026  0.8143  12.964  1.1753  13.083  1.1293  35.894  1.6372 36.068  1.5655 -0.1738205     2.265159  
1 1 1 -1  -6  24 o 13.639  0.6826 1.7888  0.1822  2.2779  0.2973  1.4947  0.2305  15.070  0.9864 12.209  0.9440 2.860859       1.365281  
1 1 1 -1  -6  25 o 12.095  1.9086 2.2858  0.2958  0.0374  1.1424  2.4473  0.3062  8.5803  3.6891 15.610  0.9808 -7.029799      3.817286  
1 1 1 -1  -6  26 o 17.785  1.8734 2.8731  0.5908  4.2881  1.2263  2.4454  0.6742  20.153  3.0426 15.417  2.1867 4.735651       3.746835  
1 1 1 -1  -6  27 o 31.153  2.1948 0.0000  0.0000  ?       ?       10.053  1.3675  ?       ?      31.153  2.1948 ?              ?         
1 1 1 -1  -6  29 o 5.5069  1.6118 0.0000  0.0000  ?       ?       0.3196  0.1887  ?       ?      5.5069  1.6118 ?              ?         
1 1 1 -1  -6  30 o 16.040  0.6784 2.6156  0.2103  2.6291  0.2658  2.5930  0.3439  16.126  0.8242 15.954  1.0779 0.1726694      1.356886  
1 1 1 -1  -6  31 o 3.7650  0.8857 0.0902  0.1067  0.2721  0.1300  -0.2851 0.1867  5.0172  1.2889 2.5127  1.2151 2.504454       1.771378  
1 1 1 -1  -6  32 o 3.2442  1.4371 0.0000  0.0000  ?       ?       -0.0439 0.1853  ?       ?      3.2442  1.4371 ?              ?         
1 1 1 -1  -6  33 o 8.4103  1.2336 0.0000  0.0000  ?       ?       0.7445  0.2075  ?       ?      8.4103  1.2336 ?              ?         
1 1 1 -1  -6  34 o 6.2683  0.9828 0.3918  0.1168  0.2721  0.1426  0.6358  0.2036  4.9490  1.3858 7.5877  1.3940 -2.638688      1.965590  
1 1 1 -1  -6  35 o 6.4246  0.9310 0.3836  0.1152  0.2103  0.1384  0.7758  0.2081  4.3657  1.4008 8.4835  1.2267 -4.117803      1.862012  
1 1 1 -1  -5  1  o 110.503 3.2449 122.104 7.1620  118.595 9.8308  126.072 10.455  108.817 4.5171 112.189 4.6596 -3.372536      6.489705  
1 1 1 -1  -5  2  o 58.686  1.7236 34.404  2.0207  35.479  2.9448  33.449  2.7778  59.550  2.4725 57.822  2.4020 1.727779       3.447178  
1 1 1 -1  -5  3  o 21.504  0.9076 4.6244  0.3904  4.6244  0.3904  ?       ?       21.504  0.9076 ?       ?      ?              ?         
1 1 1 -1  -5  4  o 247.242 10.452 623.786 51.681  621.547 72.756  626.065 73.426  246.808 14.739 247.676 14.823 -0.8672943     20.90376  
1 1 1 -1  -5  5  o 173.397 7.2907 301.070 25.055  280.358 32.885  329.733 38.685  166.459 9.8777 180.335 10.726 -13.87549      14.58133  
1 1 1 -1  -5  6  o 275.387 11.911 790.261 65.604  787.342 92.377  793.231 93.184  274.903 16.802 275.871 16.889 -0.9685669     23.82300  
1 1 1 -1  -5  7  o 123.002 5.1354 151.699 12.600  145.625 17.088  158.937 18.653  120.329 7.1004 125.675 7.4211 -5.346268      10.27076  
1 1 1 -1  -5  8  o 101.795 4.2231 0.0000  0.0000  ?       ?       103.758 8.5979  ?       ?      101.795 4.2231 ?              ?         
1 1 1 -1  -5  9  o 546.977 16.558 3083.52 180.956 3003.93 249.298 3172.17 263.081 539.758 23.093 554.196 23.735 -14.43823      33.11605  
1 1 1 -1  -5  10 o 315.688 13.228 0.0000  0.0000  ?       ?       1007.23 83.516  ?       ?      315.688 13.228 ?              ?         
1 1 1 -1  -5  11 o 213.209 6.3112 456.781 26.881  442.971 36.948  472.310 39.180  209.809 8.8051 216.609 9.0441 -6.799545      12.62236  
1 1 1 -1  -5  12 o 35.036  1.0576 12.277  0.7410  12.184  1.0437  12.373  1.0524  34.901  1.4952 35.171  1.4961 -0.2698593     2.115173  
1 1 1 -1  -5  13 o 146.900 6.1354 216.978 18.026  216.978 18.026  ?       ?       146.900 6.1354 ?       ?      ?              ?         
1 1 1 -1  -5  14 o 171.519 5.0855 297.347 17.445  296.414 24.596  298.291 24.747  171.251 7.1811 171.787 7.2027 -0.5361023     10.17090  
1 1 1 -1  -5  15 o 76.052  3.1704 58.136  4.8217  58.661  6.8819  57.629  6.7576  76.388  4.5046 75.716  4.4625 0.6716309      6.340724  
1 1 1 -1  -5  16 o 57.283  2.0898 32.389  2.2119  34.288  4.0347  31.573  2.6447  58.431  3.4525 56.134  2.3557 2.296894       4.179628  
1 1 1 -1  -5  17 o 70.854  2.0982 50.340  2.9704  51.659  4.3165  49.153  4.0938  71.730  3.0089 69.977  2.9251 1.753365       4.196362  
1 1 1 -1  -5  18 o 74.593  2.2123 55.931  3.3005  55.679  4.6539  56.186  4.6813  74.424  3.1266 74.761  3.1308 -0.3376617     4.424686  
1 1 1 -1  -5  19 o 9.6597  1.2356 0.0000  0.0000  ?       ?       0.9340  0.2387  ?       ?      9.6597  1.2356 ?              ?         
1 1 1 -1  -5  20 o 128.916 3.8722 169.581 9.9684  164.226 13.650  175.700 14.592  126.787 5.3831 131.045 5.5675 -4.257950      7.744308  
1 1 1 -1  -5  21 o 79.071  2.3702 63.211  3.7468  61.698  5.2083  64.833  5.3940  78.096  3.3345 80.046  3.3693 -1.949730      4.740414  
1 1 1 -1  -5  22 o 21.329  0.8022 4.5591  0.3420  4.3778  0.4818  4.7432  0.4856  20.901  1.1527 21.757  1.1159 -0.8561401     1.604331  
1 1 1 -1  -5  23 o 63.815  1.9327 41.416  2.4666  40.996  3.4716  41.844  3.5052  63.488  2.7341 64.142  2.7324 -0.6542778     3.865381  
1 1 1 -1  -5  24 o 19.167  0.7791 3.6140  0.2941  4.1066  0.4677  3.2917  0.3783  20.222  1.1564 18.112  1.0445 2.110310       1.558242  
1 1 1 -1  -5  25 o 16.176  0.7528 2.6284  0.2434  2.7371  0.3486  2.5250  0.3401  16.503  1.0561 15.849  1.0731 0.6535978      1.505600  
1 1 1 -1  -5  26 o 20.916  1.9344 0.0000  0.0000  ?       ?       4.4736  0.8092  ?       ?      20.916  1.9344 ?              ?         
1 1 1 -1  -5  27 o 15.663  1.6752 3.1250  0.4248  4.0509  0.5277  1.4207  0.7159  19.997  1.3195 11.328  3.0796 8.669368       3.350402  
1 1 1 -1  -5  28 o 7.3045  0.8204 0.7427  0.1415  1.3384  0.1790  -0.2480 0.2309  11.536  0.7760 3.0730  1.4456 8.463092       1.640718  
1 1 1 -1  -5  29 o 25.758  1.1479 6.7475  0.5914  6.7475  0.5914  ?       ?       25.758  1.1479 ?       ?      ?              ?         
1 1 1 -1  -5  31 o 2.2727  1.0856 -0.1741 0.1374  -0.1741 0.1374  ?       ?       2.2727  1.0856 ?       ?      ?              ?         
1 1 1 -1  -5  32 f 6.5916  0.8891 0.6055  0.1297  0.9457  0.1601  -0.0449 0.2214  9.6322  0.8310 3.5510  1.5722 6.081283       1.778293  
1 1 1 -1  -5  33 o 6.1974  1.0872 0.4132  0.1232  0.3925  0.1443  0.4688  0.2365  6.0055  1.2434 6.3893  1.7838 -0.3837414     2.174367  
1 1 1 -1  -5  34 o 4.2433  1.0929 0.1775  0.1197  0.2131  0.1458  0.1039  0.2096  4.4461  1.4390 4.0404  1.6454 0.4056940      2.185856  
1 1 1 -1  -5  35 o 6.3877  1.5946 0.0000  0.0000  ?       ?       0.4795  0.2033  ?       ?      6.3877  1.5946 ?              ?         
1 1 1 -1  -4  1  o 358.492 10.663 1299.58 76.354  1344.63 111.455 1259.74 104.814 364.270 15.298 352.715 14.858 11.55447       21.32617  
1 1 1 -1  -4  2  o 277.667 8.2239 776.421 45.647  793.203 65.841  760.891 63.340  280.535 11.735 274.799 11.525 5.735229       16.44771  
1 1 1 -1  -4  3  o 104.241 3.0617 108.760 6.3819  107.610 8.9246  109.964 9.1294  103.678 4.3040 104.804 4.3555 -1.126434      6.123307  
1 1 1 -1  -4  4  o 202.555 5.9677 412.208 24.175  414.538 34.384  409.931 33.995  203.118 8.4641 201.992 8.4151 1.126205       11.93543  
1 1 1 -1  -4  5  o 120.914 3.5591 146.376 8.6010  143.140 11.904  149.910 12.441  119.519 4.9799 122.308 5.0860 -2.788437      7.118100  
1 1 1 -1  -4  6  o 98.481  2.9145 96.973  5.7314  93.695  7.8436  100.728 8.3952  96.702  4.0556 100.260 4.1867 -3.557510      5.828928  
1 1 1 -1  -4  7  o 35.673  1.0575 12.726  0.7544  12.545  1.0562  12.915  1.0779  35.413  1.4912 35.932  1.4999 -0.5185547     2.115037  
1 1 1 -1  -4  8  o 365.999 15.913 1401.86 116.347 1363.47 159.986 1444.95 169.506 360.941 22.162 371.057 22.841 -10.11597      31.82565  
1 1 1 -1  -4  9  o 108.484 4.5182 115.490 9.6379  105.285 12.344  131.425 15.426  102.491 6.0219 114.477 6.7375 -11.98546      9.036420  
1 1 1 -1  -4  10 o 420.570 17.769 0.0000  0.0000  ?       ?       1801.11 149.465 ?       ?      420.570 17.769 ?              ?         
1 1 1 -1  -4  11 o 209.429 6.1754 440.659 25.848  431.146 35.744  451.086 37.422  207.076 8.6306 211.783 8.8350 -4.706818      12.35086  
1 1 1 -1  -4  12 o 181.746 5.3620 332.139 19.483  326.952 27.124  337.668 28.004  180.289 7.5225 183.203 7.6430 -2.913620      10.72391  
1 1 1 -1  -4  13 o 181.033 7.5784 330.289 27.439  330.289 27.439  ?       ?       181.033 7.5784 ?       ?      ?              ?         
1 1 1 -1  -4  14 o 67.897  2.0174 46.171  2.7394  45.869  3.8502  46.480  3.8985  67.673  2.8447 68.121  2.8614 -0.4482574     4.034896  
1 1 1 -1  -4  15 o 170.447 5.0629 294.127 17.251  299.539 24.846  289.089 23.972  171.939 7.2252 168.953 7.0941 2.986084       10.12573  
1 1 1 -1  -4  16 o 41.777  1.7567 17.388  1.4613  18.556  2.1953  16.458  1.9581  43.027  2.5510 40.527  2.4157 2.500107       3.513321  
1 1 1 -1  -4  17 o 78.423  2.8544 61.553  4.1817  63.018  7.4127  60.868  5.0646  79.007  4.6912 77.840  3.2532 1.167587       5.708819  
1 1 1 -1  -4  18 o 91.479  2.7129 84.272  4.9605  82.531  6.8742  86.164  7.1652  90.501  3.7979 92.457  3.8749 -1.956329      5.425752  
1 1 1 -1  -4  19 o 109.845 3.2684 122.189 7.1799  122.914 10.217  121.480 10.092  110.163 4.6374 109.527 4.6069 0.6353683      6.536724  
1 1 1 -1  -4  20 o 64.284  1.9183 41.547  2.4663  41.215  3.4702  41.885  3.5058  64.026  2.7100 64.543  2.7159 -0.5170059     3.836675  
1 1 1 -1  -4  21 o 18.267  0.8089 3.2896  0.2931  3.7734  0.4508  2.9354  0.3857  19.412  1.1612 17.122  1.1265 2.290022       1.617819  
1 1 1 -1  -4  22 o 20.491  0.8254 4.1977  0.3376  3.8524  0.4661  4.5789  0.4897  19.605  1.1888 21.376  1.1455 -1.770500      1.650887  
1 1 1 -1  -4  23 f 47.023  2.0192 0.0000  0.0000  ?       ?       22.319  1.8990  ?       ?      47.023  2.0192 ?              ?         
1 1 1 -1  -4  24 o 17.017  0.7726 2.9072  0.2629  2.9578  0.3716  2.8564  0.3721  17.166  1.0822 16.868  1.1030 0.2979641      1.545239  
1 1 1 -1  -4  25 o 30.562  0.9696 9.3784  0.5913  10.237  0.8688  8.6371  0.8071  31.861  1.3634 29.262  1.3791 2.598459       1.939284  
1 1 1 -1  -4  26 o 23.236  0.9521 5.4865  0.4358  5.2941  0.6705  5.6273  0.5735  22.858  1.4667 23.615  1.2144 -0.7569122     1.904185  
1 1 1 -1  -4  27 f 13.944  1.2710 1.5369  0.2575  1.3659  0.2751  2.7471  0.7318  11.625  1.1833 16.262  2.2498 -4.637406      2.542029  
1 1 1 -1  -4  28 o 22.170  1.2170 5.4500  0.4472  5.8369  0.5179  4.3163  0.8867  24.025  1.0779 20.315  2.1823 3.710947       2.433995  
1 1 1 -1  -4  29 o 9.2369  1.3606 0.0000  0.0000  ?       ?       0.8742  0.2514  ?       ?      9.2369  1.3606 ?              ?         
1 1 1 -1  -4  30 o 19.059  0.9375 3.6846  0.3574  3.6846  0.3574  ?       ?       19.059  0.9375 ?       ?      ?              ?         
1 1 1 -1  -4  31 o 9.7880  0.8736 0.9770  0.1710  0.9770  0.1710  ?       ?       9.7880  0.8736 ?       ?      ?              ?         
1 1 1 -1  -4  32 o 4.2889  1.1336 0.1626  0.1340  0.2326  0.1585  -0.0127 0.2509  4.6863  1.4987 3.8915  1.7012 0.7947893      2.267220  
1 1 1 -1  -4  33 o 3.0735  0.9962 -0.1192 0.1282  -0.1675 0.1554  -0.0158 0.2271  2.4787  1.1725 3.6682  1.6109 -1.189566      1.992436  
1 1 1 -1  -4  34 o 3.3085  0.9541 -0.0334 0.1284  0.1753  0.1507  -0.5885 0.2457  4.1513  1.4594 2.4656  1.2295 1.685661       1.908230  
1 1 1 -1  -4  35 o 7.7517  0.9904 0.6096  0.1380  0.5209  0.1619  0.8447  0.2637  6.9713  1.1615 8.5321  1.6045 -1.560881      1.980824  
1 1 1 -1  -3  1  o 193.587 5.7036 375.944 22.082  378.067 31.392  373.864 31.067  194.126 8.0855 193.047 8.0466 1.078903       11.40718  
1 1 1 -1  -3  2  o 130.343 3.8299 170.143 9.9841  170.137 14.118  170.149 14.122  130.341 5.4156 130.346 5.4170 -0.4592896E-02 7.659851  
1 1 1 -1  -3  3  o 48.425  1.4213 23.431  1.3754  24.029  1.9938  22.888  1.8998  49.014  2.0339 47.837  1.9857 1.177483       2.842504  
1 1 1 -1  -3  4  o 120.540 3.5406 145.478 8.5344  147.065 12.200  143.957 11.943  121.183 5.0335 119.898 4.9806 1.285561       7.081182  
1 1 1 -1  -3  5  o 206.024 6.0809 426.517 25.055  428.922 35.615  424.161 35.254  206.597 8.6195 205.452 8.5797 1.145065       12.16172  
1 1 1 -1  -3  6  o 137.836 4.0593 190.544 11.190  189.600 15.729  191.512 15.922  137.492 5.7201 138.180 5.7613 -0.6886749     8.118575  
1 1 1 -1  -3  7  o 98.741  2.9085 97.683  5.7414  96.190  7.9837  99.282  8.2626  97.962  4.0749 99.519  4.1512 -1.557686      5.816993  
1 1 1 -1  -3  8  o 16.408  0.5711 2.6126  0.1833  3.0725  0.2996  2.3375  0.2317  17.528  0.8547 15.288  0.7578 2.239314       1.142264  
1 1 1 -1  -3  9  o 279.337 8.2691 787.185 46.175  773.504 64.122  801.920 66.549  276.843 11.581 281.832 11.806 -4.988556      16.53817  
1 1 1 -1  -3  10 o 258.903 10.873 678.888 56.269  692.867 81.243  666.001 78.008  261.426 15.538 256.379 15.213 5.046234       21.74608  
1 1 1 -1  -3  11 o 315.082 11.665 997.041 68.135  973.512 81.781  1050.43 123.196 310.147 13.184 320.017 19.248 -9.869965      23.33072  
1 1 1 -1  -3  12 o 178.782 5.2742 321.274 18.852  316.524 26.255  326.330 27.087  177.427 7.3989 180.138 7.5183 -2.711288      10.54843  
1 1 1 -1  -3  13 o 244.098 8.9145 614.004 41.609  628.848 52.145  587.985 69.037  248.975 10.472 239.222 14.429 9.752777       17.82891  
1 1 1 -1  -3  14 o 265.482 7.9866 720.532 42.330  696.602 57.827  748.158 62.132  260.861 11.084 270.102 11.502 -9.241089      15.97311  
1 1 1 -1  -3  15 o 115.809 3.4200 134.904 7.9214  134.597 11.183  135.212 11.222  115.678 4.8338 115.941 4.8394 -0.2629242     6.840020  
1 1 1 -1  -3  16 o 91.108  3.3061 83.740  5.7021  83.946  7.0191  83.341  9.7782  91.386  3.8404 90.830  5.3827 0.5554504      6.612243  
1 1 1 -1  -3  17 o 166.162 7.2047 288.521 23.942  286.651 33.635  290.443 34.087  165.641 10.153 166.683 10.225 -1.041077      14.40947  
1 1 1 -1  -3  18 o 55.522  1.6786 30.797  1.8597  29.157  2.5273  32.734  2.7462  53.918  2.3437 57.126  2.4036 -3.207714      3.357106  
1 1 1 -1  -3  19 o 14.188  1.2434 0.0000  0.0000  ?       ?       2.0148  0.3528  ?       ?      14.188  1.2434 ?              ?         
1 1 1 -1  -3  20 o 95.506  2.8469 92.297  5.4367  90.898  7.5894  93.771  7.7917  94.769  4.0041 96.243  4.0479 -1.473679      5.693776  
1 1 1 -1  -3  21 o 17.702  1.2184 3.1385  0.4314  3.1385  0.4314  ?       ?       17.702  1.2184 ?       ?      ?              ?         
1 1 1 -1  -3  22 o 50.170  1.5551 25.310  1.5585  23.923  2.1443  26.862  2.2693  48.717  2.2007 51.624  2.1979 -2.906380      3.110298  
1 1 1 -1  -3  23 o 14.700  0.7418 2.1418  0.2010  2.1037  0.2402  2.2306  0.3669  14.492  0.8286 14.908  1.2306 -0.4159775     1.483558  
1 1 1 -1  -3  24 o 19.920  0.9293 3.9791  0.3702  3.9791  0.3702  ?       ?       19.920  0.9293 ?       ?      ?              ?         
1 1 1 -1  -3  25 o 16.531  0.7283 2.7274  0.2291  2.6859  0.2823  2.8076  0.3920  16.360  0.8628 16.702  1.1735 -0.3419380     1.456540  
1 1 1 -1  -3  26 o 4.6694  1.5126 0.2148  0.1610  0.2148  0.1610  ?       ?       4.6694  1.5126 ?       ?      ?              ?         
1 1 1 -1  -3  27 o 19.700  1.3820 4.1588  0.4813  4.3728  0.5711  3.6346  0.8939  20.756  1.3758 18.645  2.3973 2.111446       2.763994  
1 1 1 -1  -3  28 o 12.194  1.6191 1.6623  0.2151  1.6782  0.2250  1.4926  0.7346  12.907  0.8715 11.480  3.1187 1.426484       3.238225  
1 1 1 -1  -3  29 o 22.720  0.8058 5.2628  0.3622  5.3120  0.4797  5.1976  0.5523  22.874  1.0486 22.565  1.2239 0.3090649      1.611666  
1 1 1 -1  -3  30 o 9.8858  1.5116 0.0000  0.0000  ?       ?       1.0145  0.2989  ?       ?      9.8858  1.5116 ?              ?         
1 1 1 -1  -3  31 o 4.2462  1.0959 0.1293  0.1450  0.2938  0.1741  -0.2435 0.2621  5.2040  1.5548 3.2884  1.5450 1.915566       2.191864  
1 1 1 -1  -3  32 o 5.2755  1.5449 0.3061  0.1734  0.3061  0.1734  ?       ?       5.2755  1.5449 ?       ?      ?              ?         
1 1 1 -1  -3  34 o 4.4535  1.8650 0.0000  0.0000  ?       ?       0.1205  0.2791  ?       ?      4.4535  1.8650 ?              ?         
1 1 1 -1  -3  35 o 7.4841  1.8582 0.0000  0.0000  ?       ?       0.6824  0.2772  ?       ?      7.4841  1.8582 ?              ?         
1 1 1 -1  -2  1  o 271.274 8.0220 738.583 43.455  713.187 59.465  767.687 63.658  266.305 11.165 276.243 11.522 -9.937500      16.04404  
1 1 1 -1  -2  2  o 86.834  2.5513 75.092  4.4147  79.457  6.5918  71.542  5.9449  89.110  3.6987 84.558  3.5152 4.552292       5.102664  
1 1 1 -1  -2  3  o 80.377  3.3404 0.0000  0.0000  ?       ?       64.639  5.3699  ?       ?      80.377  3.3404 ?              ?         
1 1 1 -1  -2  4  o 85.197  2.5021 72.579  4.2610  71.145  5.9059  74.136  6.1536  84.321  3.5020 86.073  3.5746 -1.752640      5.004219  
1 1 1 -1  -2  5  o 180.757 5.3220 327.049 19.203  315.736 26.202  340.177 28.226  177.400 7.3849 184.115 7.6653 -6.714890      10.64395  
1 1 1 -1  -2  6  o 173.846 5.1209 303.467 17.805  303.858 25.214  303.078 25.146  173.957 7.2471 173.734 7.2368 0.2225647      10.24170  
1 1 1 -1  -2  7  o 193.092 5.7107 375.929 22.053  373.694 31.005  378.217 31.373  192.516 8.0526 193.668 8.0997 -1.152100      11.42146  
1 1 1 -1  -2  8  o 69.264  2.0373 47.971  2.8199  49.293  4.0925  46.776  3.8908  70.171  2.9161 68.358  2.8459 1.813133       4.074698  
1 1 1 -1  -2  9  o 253.830 7.5077 648.591 38.069  630.686 52.345  668.696 55.468  250.146 10.463 257.513 10.770 -7.367310      15.01534  
1 1 1 -1  -2  10 o 390.474 11.652 1547.88 90.976  1526.04 127.036 1570.87 130.347 387.682 16.384 393.266 16.572 -5.583588      23.30401  
1 1 1 -1  -2  11 o 182.951 7.6587 337.096 28.003  329.894 38.734  344.981 40.533  180.923 10.705 184.979 10.956 -4.056580      15.31738  
1 1 1 -1  -2  12 f 170.297 5.0276 291.463 17.124  292.602 24.280  290.336 24.153  170.628 7.1150 169.967 7.1053 0.6609192      10.05530  
1 1 1 -1  -2  13 o 158.945 4.7033 254.049 14.949  257.544 21.377  250.703 20.913  160.011 6.6797 157.879 6.6231 2.131622       9.406605  
1 1 1 -1  -2  14 o 190.585 5.6672 367.670 21.597  372.470 30.932  363.104 30.168  191.784 8.0644 189.387 7.9646 2.397354       11.33440  
1 1 1 -1  -2  15 o 200.196 5.9797 407.650 23.924  417.826 34.661  398.391 33.063  202.537 8.5567 197.855 8.3554 4.682678       11.95950  
1 1 1 -1  -2  16 o 124.000 3.6766 155.154 9.1139  157.937 13.126  152.563 12.665  125.062 5.2476 122.938 5.1509 2.124657       7.353163  
1 1 1 -1  -2  17 o 95.940  4.0468 92.536  7.7098  100.283 11.779  86.729  10.198  99.371  5.9268 92.508  5.5118 6.863213       8.093634  
1 1 1 -1  -2  18 o 105.585 3.1439 112.666 6.6389  112.830 9.4239  112.504 9.3542  105.658 4.4596 105.512 4.4328 0.1463852      6.287888  
1 1 1 -1  -2  19 o 70.251  2.0950 49.606  2.9433  49.695  4.1891  49.519  4.1363  70.312  2.9789 70.190  2.9465 0.1211395      4.189950  
1 1 1 -1  -2  20 o 82.381  2.4464 68.330  4.0220  65.925  5.4763  71.145  5.9263  80.828  3.3876 83.935  3.5303 -3.106834      4.892754  
1 1 1 -1  -2  21 o 51.890  1.5540 26.878  1.6048  28.937  2.4198  25.261  2.1441  53.645  2.2554 50.135  2.1383 3.509285       3.107917  
1 1 1 -1  -2  22 o 46.494  1.4013 21.714  1.3013  22.705  1.9012  20.840  1.7849  47.487  2.0018 45.501  1.9614 1.985699       2.802588  
1 1 1 -1  -2  23 o 24.180  1.0850 5.8638  0.5247  5.8638  0.5247  ?       ?       24.180  1.0850 ?       ?      ?              ?         
1 1 1 -1  -2  24 o 20.257  0.7920 4.1130  0.3087  4.0915  0.3865  4.1508  0.5129  20.196  0.9570 20.318  1.2623 -0.1224213     1.584020  
1 1 1 -1  -2  25 o 10.705  0.9222 1.1506  0.1974  1.1506  0.1974  ?       ?       10.705  0.9222 ?       ?      ?              ?         
1 1 1 -1  -2  26 o 18.812  0.8057 3.6536  0.2959  4.2692  0.4025  2.9301  0.4364  20.598  0.9771 17.027  1.2815 3.571417       1.611484  
1 1 1 -1  -2  27 o 18.023  1.2670 2.7027  0.3525  2.3994  0.3822  4.4317  0.9125  15.395  1.2412 20.652  2.2092 -5.256410      2.534010  
1 1 1 -1  -2  28 o 10.483  3.2454 0.0000  0.0000  ?       ?       1.2328  0.7497  ?       ?      10.483  3.2454 ?              ?         
1 1 1 -1  -2  29 o 14.487  0.8901 2.1234  0.2579  2.1234  0.2579  ?       ?       14.487  0.8901 ?       ?      ?              ?         
1 1 1 -1  -2  30 o 11.882  0.9389 1.4339  0.2231  1.4339  0.2231  ?       ?       11.882  0.9389 ?       ?      ?              ?         
1 1 1 -1  -2  31 o 5.3072  1.1990 0.0835  0.1565  -0.1250 0.1815  0.6866  0.3088  2.9023  1.3387 7.7121  1.9894 -4.809777      2.397926  
1 1 1 -1  -2  34 o 11.213  1.5736 0.0000  0.0000  ?       ?       1.4006  0.3529  ?       ?      11.213  1.5736 ?              ?         
1 1 1 -1  -2  35 o 9.0875  1.1540 0.9164  0.1979  0.8237  0.2455  1.0884  0.3345  8.6294  1.4225 9.5456  1.8175 -0.9162626     2.307978  
1 1 1 -1  -1  1  o 218.327 6.4274 476.255 27.969  454.483 37.719  502.848 41.687  212.827 8.8614 223.826 9.3124 -10.99878      12.85477  
1 1 1 -1  -1  2  o 327.307 9.6934 1079.58 63.428  1061.17 88.170  1099.34 91.313  324.440 13.588 330.175 13.828 -5.735260      19.38674  
1 1 1 -1  -1  3  o 268.272 7.9325 723.519 42.542  735.899 61.286  712.007 59.099  270.470 11.330 266.074 11.106 4.395996       15.86499  
1 1 1 -1  -1  4  o 316.583 9.3809 1011.10 59.394  1015.85 84.452  1006.46 83.548  317.309 13.308 315.857 13.226 1.451935       18.76185  
1 1 1 -1  -1  5  o 393.382 11.719 1571.59 92.177  1551.80 128.669 1592.46 132.116 390.880 16.459 395.883 16.686 -5.002625      23.43765  
1 1 1 -1  -1  6  o 268.121 7.9349 724.629 42.501  746.918 61.929  704.786 58.433  271.976 11.385 264.267 11.056 7.709473       15.86973  
1 1 1 -1  -1  7  o 177.952 5.2556 318.673 18.697  313.352 25.987  324.384 26.920  176.423 7.3649 179.480 7.4995 -3.056778      10.51114  
1 1 1 -1  -1  8  o 154.273 4.5635 239.141 14.074  243.330 20.289  235.256 19.539  155.566 6.5209 152.981 6.3860 2.585587       9.127040  
1 1 1 -1  -1  9  o 82.412  2.4408 67.951  4.0221  66.875  5.6149  69.084  5.7642  81.743  3.4345 83.081  3.4690 -1.338249      4.881594  
1 1 1 -1  -1  10 o 359.277 10.675 1307.50 76.699  1298.44 107.717 1316.82 109.237 358.030 15.043 360.523 15.150 -2.492645      21.34964  
1 1 1 -1  -1  11 o 101.375 4.2240 102.744 8.5456  107.141 12.594  98.993  11.634  103.375 6.0914 99.376  5.8535 3.998894       8.447963  
1 1 1 -1  -1  12 o 290.968 8.6704 859.388 50.443  870.812 72.322  848.565 70.392  292.819 12.349 289.117 12.174 3.701813       17.34081  
1 1 1 -1  -1  13 o 43.107  1.3175 18.544  1.1331  19.240  1.6729  17.954  1.5403  43.852  1.9074 42.362  1.8181 1.489998       2.635047  
1 1 1 -1  -1  14 o 127.590 3.7679 163.635 9.6105  166.697 13.850  160.792 13.346  128.734 5.3794 126.447 5.2775 2.286674       7.535888  
1 1 1 -1  -1  15 o 186.001 5.5536 350.137 20.593  368.925 30.638  334.655 27.813  190.462 8.0430 181.541 7.6602 8.920639       11.10711  
1 1 1 -1  -1  16 o 94.822  2.8103 90.067  5.3123  94.761  7.9037  86.200  7.1745  97.053  4.0719 92.591  3.8743 4.461739       5.620533  
1 1 1 -1  -1  17 o 114.670 4.8672 134.020 11.140  139.574 16.386  129.247 15.192  116.826 7.0129 112.513 6.7511 4.313675       9.734397  
1 1 1 -1  -1  18 o 58.528  1.7396 34.313  2.0340  35.490  2.9638  33.266  2.7965  59.472  2.4918 57.583  2.4282 1.888462       3.479265  
1 1 1 -1  -1  19 o 24.219  0.8474 5.3548  0.3778  4.6574  0.4427  7.2237  0.7247  21.574  1.0261 26.863  1.3490 -5.288391      1.694856  
1 1 1 -1  -1  20 o 159.903 4.8842 265.589 15.599  274.323 22.781  257.879 21.404  162.273 7.0192 157.534 6.7936 4.738800       9.768443  
1 1 1 -1  -1  21 o 63.209  1.8921 39.885  2.3738  43.429  3.6377  37.257  3.1326  65.611  2.7722 60.807  2.5759 4.804184       3.784178  
1 1 1 -1  -1  22 o 62.786  1.8813 39.734  2.3544  42.174  3.5096  37.737  3.1749  64.513  2.7201 61.059  2.5998 3.453678       3.762678  
1 1 1 -1  -1  23 o 41.326  1.2657 17.227  1.0455  17.283  1.4545  17.167  1.5039  41.402  1.7565 41.250  1.8229 0.1521454      2.531449  
1 1 1 -1  -1  24 o 41.607  1.2753 17.501  1.0607  18.169  1.5280  16.879  1.4735  42.373  1.8031 40.842  1.8039 1.531281       2.550514  
1 1 1 -1  -1  25 o 26.320  0.9069 6.9665  0.4696  6.8954  0.6103  7.0696  0.7354  26.173  1.1658 26.466  1.3894 -0.2922821     1.813700  
1 1 1 -1  -1  26 o 25.818  1.0677 6.7847  0.5480  6.5753  0.8132  6.9589  0.7418  25.429  1.5991 26.207  1.4152 -0.7784042     2.135342  
1 1 1 -1  -1  27 o 15.140  1.7478 3.0360  0.4283  3.9024  0.5221  1.2529  0.7489  19.617  1.3306 10.663  3.2324 8.954427       3.495547  
1 1 1 -1  -1  28 o 22.441  1.0590 5.0961  0.4753  5.0961  0.4753  ?       ?       22.441  1.0590 ?       ?      ?              ?         
1 1 1 -1  -1  29 o 2.9565  1.3633 -0.1396 0.1881  -0.1396 0.1881  ?       ?       2.9565  1.3633 ?       ?      ?              ?         
1 1 1 -1  -1  30 o 27.140  0.9396 7.6423  0.5064  7.7430  0.6801  7.5171  0.7586  27.401  1.2410 26.879  1.4111 0.5217571      1.879172  
1 1 1 -1  -1  31 o 7.4745  1.2483 0.6165  0.1686  0.6163  0.1954  0.6171  0.3337  7.6725  1.2734 7.2764  2.1473 0.3961082      2.496506  
1 1 1 -1  -1  32 o 14.039  1.3731 0.0000  0.0000  ?       ?       2.0954  0.3855  ?       ?      14.039  1.3731 ?              ?         
1 1 1 -1  -1  33 o 4.4834  1.2515 0.1487  0.1784  0.2785  0.2026  -0.2988 0.3764  5.0610  1.6971 3.9058  1.8397 1.155224       2.502964  
1 1 1 -1  -1  34 o 5.6225  1.4138 0.2921  0.1704  0.2333  0.1914  0.5165  0.3740  4.7095  1.6458 6.5356  2.2992 -1.826123      2.827559  
1 1 1 -1  0   1  f 179.762 7.4899 323.400 26.845  340.221 39.896  309.483 36.289  183.996 10.841 175.527 10.337 8.469376       14.97978  
1 1 1 -1  0   2  o 145.850 4.2948 213.006 12.525  215.745 17.936  210.400 17.499  146.763 6.1104 144.937 6.0369 1.826553       8.589633  
1 1 1 -1  0   4  o 332.733 9.8703 1117.90 65.677  1126.39 93.645  1109.67 92.137  333.962 14.020 331.503 13.897 2.459137       19.74061  
1 1 1 -1  0   5  o 321.000 9.5215 1039.28 61.032  1076.97 89.377  1006.35 83.543  326.385 13.692 315.615 13.235 10.77042       19.04292  
1 1 1 -1  0   6  f 141.926 4.1762 201.666 11.839  208.032 17.270  196.020 16.263  144.030 5.9952 139.822 5.8155 4.208435       8.352387  
1 1 1 -1  0   7  o 143.858 4.2588 207.274 12.222  217.090 18.078  199.009 16.588  146.971 6.1500 140.746 5.8928 6.224686       8.517543  
1 1 1 -1  0   8  o 247.989 7.3820 620.934 36.524  649.600 53.971  596.715 49.609  253.187 10.658 242.792 10.216 10.39499       14.76396  
1 1 1 -1  0   9  o 162.924 4.8137 265.556 15.652  276.810 23.054  255.932 21.319  166.108 6.9396 159.740 6.6731 6.367905       9.627439  
1 1 1 -1  0   10 o 222.911 6.5757 497.224 29.215  524.254 43.543  475.092 39.400  228.369 9.5335 217.453 9.0595 10.91640       13.15149  
1 1 1 -1  0   11 o 160.363 6.6986 258.855 21.482  261.237 30.658  256.558 30.109  161.083 9.5162 159.643 9.4302 1.439514       13.39721  
1 1 1 -1  0   12 o 188.397 5.5671 356.122 20.922  373.280 30.962  341.704 28.382  192.532 8.0408 184.262 7.7016 8.270035       11.13417  
1 1 1 -1  0   13 o 49.170  1.4912 22.540  1.3917  29.562  2.4930  19.362  1.6774  54.350  2.2935 43.990  1.9065 10.35962       2.982426  
1 1 1 -1  0   14 o 166.218 4.9299 277.144 16.294  297.702 24.693  261.290 21.685  171.581 7.1958 160.855 6.7406 10.72586       9.859791  
1 1 1 -1  0   15 o 34.744  1.0863 11.798  0.7441  13.791  1.1798  10.481  0.9590  37.123  1.5890 32.365  1.4815 4.757889       2.172503  
1 1 1 -1  0   16 o 54.189  1.9555 29.995  2.0648  32.353  2.7009  26.680  3.2029  56.819  2.3768 51.560  3.1061 5.259529       3.911100  
1 1 1 -1  0   17 o 82.146  3.4626 67.876  5.6639  72.288  8.5035  64.357  7.5935  84.506  5.0313 79.787  4.7586 4.719215       6.925207  
1 1 1 -1  0   18 o 106.659 3.1721 114.724 6.7509  119.980 9.9661  110.267 9.1771  108.885 4.5764 104.433 4.3938 4.452042       6.344182  
1 1 1 -1  0   19 o 77.078  2.2852 59.708  3.5198  61.391  5.1069  58.185  4.8579  78.106  3.2692 76.050  3.1939 2.056145       4.570435  
1 1 1 -1  0   20 o 96.964  2.8961 95.283  5.6080  98.682  8.2051  92.303  7.6824  98.559  4.1625 95.368  4.0277 3.191185       5.792186  
1 1 1 -1  0   21 o 19.128  0.8700 3.6935  0.3139  3.7513  0.3863  3.5809  0.5388  19.356  0.9979 18.899  1.4254 0.4570198      1.739950  
1 1 1 -1  0   22 o 43.561  1.3298 19.067  1.1574  19.996  1.6834  18.235  1.5938  44.564  1.8888 42.559  1.8724 2.005493       2.659599  
1 1 1 -1  0   23 o 31.874  1.0325 10.048  0.6440  9.4357  0.8190  11.039  1.0424  30.640  1.3365 33.108  1.5743 -2.468266      2.065073  
1 1 1 -1  0   24 o 8.6909  1.1991 1.1455  0.1934  1.4803  0.2203  0.0191  0.4040  12.147  0.9066 5.2346  2.2202 6.912549       2.398162  
1 1 1 -1  0   25 o 7.7153  2.3791 0.0000  0.0000  ?       ?       0.6143  0.4034  ?       ?      7.7153  2.3791 ?              ?         
1 1 1 -1  0   26 o 24.557  1.3539 6.2858  0.6427  6.6584  0.8261  5.7145  1.0230  25.580  1.6148 23.533  2.1735 2.046757       2.707727  
1 1 1 -1  0   27 o 6.1950  1.8078 0.1224  0.1853  0.0965  0.1908  0.5519  0.7770  4.0478  1.5986 8.3422  3.2431 -4.294494      3.615660  
1 1 1 -1  0   28 o 18.842  0.8213 3.6474  0.2990  3.7759  0.3808  3.4409  0.4827  19.321  0.9854 18.363  1.3143 0.9579582      1.642696  
1 1 1 -1  0   29 o 9.9344  1.0956 1.0061  0.2177  1.0061  0.2177  ?       ?       9.9344  1.0956 ?       ?      ?              ?         
1 1 1 -1  0   31 o 7.7595  1.1946 0.4192  0.1831  0.1388  0.2087  1.3556  0.3814  4.3007  1.6789 11.218  1.6998 -6.917680      2.389149  
1 1 1 -1  0   32 o 5.3215  2.2614 0.0000  0.0000  ?       ?       0.1467  0.4205  ?       ?      5.3215  2.2614 ?              ?         
1 1 1 -1  0   33 o 9.8465  1.0938 0.8289  0.1808  0.6616  0.2002  1.5668  0.4207  7.8889  1.2692 11.804  1.7818 -3.915112      2.187637  
1 1 1 -1  0   34 o 5.5708  1.4238 0.2987  0.2466  0.6199  0.3161  -0.2013 0.3944  7.0174  2.0945 4.1243  1.9293 2.893052       2.847630  
1 1 1 -1  1   1  o 164.923 6.8729 268.659 22.380  247.199 28.996  300.285 35.200  156.941 9.2378 172.906 10.179 -15.96570      13.74585  
1 1 1 -1  1   3  o 304.202 9.0527 922.066 54.557  861.066 71.515  1006.99 84.381  292.405 12.229 315.999 13.351 -23.59369      18.10533  
1 1 1 -1  1   5  o 366.094 10.984 1341.76 79.509  1243.85 103.525 1482.58 124.152 350.294 14.777 381.894 16.255 -31.59958      21.96754  
1 1 1 -1  1   6  o 323.500 9.6852 1056.19 62.272  995.892 82.705  1135.11 94.624  313.112 13.207 333.889 14.170 -20.77771      19.37038  
1 1 1 -1  1   7  o 66.599  2.7803 44.405  3.7033  44.405  3.7033  ?       ?       66.599  2.7803 ?       ?      ?              ?         
1 1 1 -1  1   8  o 185.931 5.5041 344.339 20.308  322.284 26.783  374.170 31.148  179.037 7.4797 192.825 8.0767 -13.78773      11.00814  
1 1 1 -1  1   9  o 146.561 5.3612 208.049 14.149  232.838 27.318  198.961 16.540  152.216 8.9734 140.905 5.8691 11.31052       10.72232  
1 1 1 -1  1   10 f 401.260 17.235 1667.37 138.297 1653.10 193.870 1682.15 197.340 399.578 24.259 402.943 24.487 -3.365051      34.46951  
1 1 1 -1  1   11 o 139.654 4.9672 199.125 13.557  214.539 17.825  177.977 20.880  146.244 6.0943 133.065 7.8457 13.17891       9.934496  
1 1 1 -1  1   12 f 330.249 9.9124 1114.72 65.425  1091.11 90.507  1140.56 94.684  326.677 13.853 333.822 14.182 -7.144196      19.82481  
1 1 1 -1  1   13 o 129.599 3.8300 166.070 9.8029  185.550 15.401  152.804 12.710  135.856 5.6683 123.343 5.1522 12.51254       7.659979  
1 1 1 -1  1   14 o 53.402  1.5965 28.029  1.6796  25.743  2.1623  31.505  2.6667  50.711  2.1320 56.092  2.3771 -5.381432      3.193098  
1 1 1 -1  1   15 o 127.303 3.7762 163.443 9.6106  166.520 13.826  160.566 13.369  128.453 5.3816 126.153 5.2987 2.299843       7.552310  
1 1 1 -1  1   16 o 86.704  3.6530 75.854  6.3260  73.716  8.6810  78.274  9.2377  85.418  5.0815 87.989  5.2493 -2.571182      7.305945  
1 1 1 -1  1   17 o 117.048 3.4812 138.019 8.1181  146.219 12.139  131.385 10.919  120.140 5.0521 113.957 4.7909 6.183365       6.962485  
1 1 1 -1  1   18 o 41.184  1.2666 16.998  1.0430  17.258  1.4640  16.731  1.4862  41.505  1.7637 40.863  1.8185 0.6417618      2.533285  
1 1 1 -1  1   19 o 92.333  2.7457 85.748  5.0534  82.016  6.8193  90.294  7.5260  90.137  3.7828 94.529  3.9808 -4.392059      5.491446  
1 1 1 -1  1   20 o 59.082  1.7679 35.123  2.0889  35.443  2.9613  34.807  2.9472  59.350  2.4948 58.814  2.5055 0.5361519      3.535735  
1 1 1 -1  1   21 o 82.273  2.4705 68.901  4.0646  68.398  5.6948  69.424  5.8032  81.975  3.4735 82.571  3.5141 -0.5955811     4.941070  
1 1 1 -1  1   22 o 8.6551  2.5783 0.0000  0.0000  ?       ?       0.7694  0.4793  ?       ?      8.6551  2.5783 ?              ?         
1 1 1 -1  1   23 o 37.805  1.1878 14.366  0.8965  15.470  1.3114  13.398  1.2285  39.164  1.6743 36.446  1.6853 2.718540       2.375596  
1 1 1 -1  1   24 o 7.2369  1.0428 0.7787  0.1945  1.1562  0.2167  -0.7873 0.4413  10.729  1.0098 3.7449  1.8248 6.983909       2.085561  
1 1 1 -1  1   25 o 14.853  2.8473 0.0000  0.0000  ?       ?       2.3792  0.8157  ?       ?      14.853  2.8473 ?              ?         
1 1 1 -1  1   26 o 8.5189  1.8291 0.5147  0.2193  0.4479  0.2295  1.2126  0.7418  6.5055  1.7326 10.532  3.2219 -4.026721      3.658235  
1 1 1 -1  1   27 o 9.1122  2.6722 0.0000  0.0000  ?       ?       0.9076  0.5183  ?       ?      9.1122  2.6722 ?              ?         
1 1 1 -1  1   28 o 7.1346  1.3907 0.5569  0.1818  0.5777  0.2040  0.4765  0.4009  7.3856  1.4322 6.8837  2.3844 0.5019422      2.781417  
1 1 1 -1  1   29 o 8.1606  1.2281 0.9509  0.2010  1.2441  0.2326  0.0862  0.3995  11.055  1.0522 5.2665  2.2194 5.788280       2.456203  
1 1 1 -1  1   30 o 9.6181  1.1960 0.9593  0.2301  0.9593  0.2301  ?       ?       9.6181  1.1960 ?       ?      ?              ?         
1 1 1 -1  1   31 o 21.211  1.0656 4.1450  0.3574  3.7738  0.3919  5.9767  0.8705  19.135  1.0241 23.288  1.8691 -4.152302      2.131218  
1 1 1 -1  1   32 o 4.2811  1.3778 -0.1912 0.2777  0.0884  0.3470  -0.6888 0.4629  4.7747  2.0424 3.7875  1.8498 0.9872482      2.755532  
1 1 1 -1  1   33 o 9.2539  2.0330 1.0399  0.3660  1.0399  0.3660  ?       ?       9.2539  2.0330 ?       ?      ?              ?         
1 1 1 -1  1   34 o 7.3141  2.1209 0.6880  0.3283  0.6880  0.3283  ?       ?       7.3141  2.1209 ?       ?      ?              ?         
1 1 1 -1  2   2  o 303.815 8.9783 929.973 54.554  927.722 77.028  932.239 77.275  303.447 12.692 304.183 12.702 -0.7359924     17.95651  
1 1 1 -1  2   5  o 249.381 7.3703 626.264 36.733  641.280 53.203  612.586 50.777  252.212 10.547 246.551 10.298 5.660461       14.74060  
1 1 1 -1  2   6  o 144.828 4.2657 210.095 12.330  218.997 18.155  202.473 16.799  147.656 6.1478 142.000 5.9151 5.656235       8.531357  
1 1 1 -1  2   7  o 155.672 4.5944 243.576 14.297  248.340 20.610  239.156 19.851  157.130 6.5582 154.214 6.4361 2.916519       9.188768  
1 1 1 -1  2   8  o 187.579 5.5347 350.815 20.638  330.750 27.430  376.993 31.330  181.473 7.5575 193.684 8.0880 -12.21080      11.06939  
1 1 1 -1  2   9  o 137.289 8.0890 0.0000  0.0000  ?       ?       189.191 22.211  ?       ?      137.289 8.0890 ?              ?         
1 1 1 -1  2   10 o 71.065  2.5871 49.650  3.3835  48.317  4.0308  52.828  6.2252  69.491  2.9002 72.638  4.2850 -3.147362      5.174250  
1 1 1 -1  2   11 o 127.610 3.7578 163.283 9.5902  164.329 13.637  162.259 13.490  128.014 5.3262 127.207 5.3023 0.8072586      7.515540  
1 1 1 -1  2   12 o 154.792 6.4576 240.906 19.992  240.906 19.992  ?       ?       154.792 6.4576 ?       ?      ?              ?         
1 1 1 -1  2   13 o 199.388 5.9295 402.921 23.645  402.909 33.397  402.933 33.482  199.388 8.3748 199.387 8.3963 0.8697510E-03  11.85894  
1 1 1 -1  2   14 o 96.831  2.8661 93.518  5.5221  100.196 8.3354  88.294  7.3719  99.879  4.1727 93.783  3.9303 6.096519       5.732274  
1 1 1 -1  2   15 o 92.286  3.8873 85.769  7.1554  90.118  10.601  82.131  9.6976  94.406  5.6147 90.166  5.3776 4.239532       7.774540  
1 1 1 -1  2   16 f 90.003  2.6687 81.506  4.8036  82.220  6.8447  80.812  6.7429  90.391  3.7862 89.616  3.7621 0.7740784      5.337488  
1 1 1 -1  2   17 o 19.358  1.0565 3.7495  0.4090  3.7495  0.4090  ?       ?       19.358  1.0565 ?       ?      ?              ?         
1 1 1 -1  2   18 o 33.300  1.0897 10.980  0.7216  12.585  1.0872  9.7167  0.9648  35.451  1.5334 31.150  1.5486 4.301069       2.179348  
1 1 1 -1  2   19 o 27.821  0.9895 7.6669  0.5374  7.3790  0.6832  8.1342  0.8705  27.147  1.2583 28.494  1.5275 -1.346903      1.979042  
1 1 1 -1  2   20 o 41.924  1.3138 17.622  1.1006  18.693  1.5846  16.623  1.5299  43.156  1.8358 40.693  1.8799 2.463829       2.627602  
1 1 1 -1  2   21 o 48.755  1.4854 23.950  1.4483  24.388  2.0549  23.518  2.0415  49.200  2.0883 48.310  2.1129 0.8894539      2.970726  
1 1 1 -1  2   22 o 42.346  1.3099 17.964  1.1008  17.161  1.4554  19.036  1.6826  41.265  1.7635 43.427  1.9373 -2.161446      2.619763  
1 1 1 -1  2   23 o 27.747  0.9778 7.7790  0.5361  7.9535  0.7101  7.5478  0.8175  28.125  1.2625 27.368  1.4934 0.7566433      1.955555  
1 1 1 -1  2   24 o 38.442  1.4994 14.866  1.0994  15.861  1.8846  14.353  1.3535  39.290  2.3984 37.595  1.8002 1.695156       2.998826  
1 1 1 -1  2   25 o 22.215  1.2991 5.1201  0.5447  5.2909  0.6747  4.8004  0.9230  22.840  1.4770 21.590  2.1374 1.249660       2.598145  
1 1 1 -1  2   26 o 11.387  2.1926 0.0000  0.0000  ?       ?       1.3867  0.4815  ?       ?      11.387  2.1926 ?              ?         
1 1 1 -1  2   27 o 23.076  0.9010 5.4538  0.4082  5.6599  0.5352  5.1670  0.6313  23.640  1.1320 22.512  1.4020 1.128235       1.801958  
1 1 1 -1  2   29 o 15.435  1.5378 0.0000  0.0000  ?       ?       2.4835  0.4747  ?       ?      15.435  1.5378 ?              ?         
1 1 1 -1  2   30 o 5.8051  2.4999 0.0000  0.0000  ?       ?       0.1447  0.5261  ?       ?      5.8051  2.4999 ?              ?         
1 1 1 -1  2   31 o 11.010  1.4691 1.0249  0.3102  0.3785  0.3605  2.8689  0.6089  6.0109  2.2398 16.009  1.9017 -9.997766      2.938217  
1 1 1 -1  2   32 o 7.7142  2.3374 0.7424  0.3917  0.7424  0.3917  ?       ?       7.7142  2.3374 ?       ?      ?              ?         
1 1 1 -1  2   33 o 4.4312  1.2567 0.0597  0.2114  0.3393  0.2466  -0.7140 0.4103  5.4574  1.8719 3.4050  1.6772 2.052450       2.513397  
1 1 1 -1  2   34 o 2.7952  1.3582 -0.3481 0.2403  -0.3481 0.2403  ?       ?       2.7952  1.3582 ?       ?      ?              ?         
1 1 1 -1  3   1  o 214.248 8.9251 460.784 38.244  460.784 38.244  ?       ?       214.248 8.9251 ?       ?      ?              ?         
1 1 1 -1  3   5  o 132.773 3.9075 176.714 10.371  173.543 14.396  180.135 14.954  131.539 5.4722 134.006 5.5795 -2.466919      7.815095  
1 1 1 -1  3   8  o 154.979 6.4681 238.334 19.845  221.140 25.938  262.609 30.819  148.358 8.7417 161.599 9.5357 -13.24086      12.93629  
1 1 1 -1  3   9  o 181.534 6.5226 333.989 22.624  321.585 37.725  340.956 28.271  178.739 10.553 184.329 7.6687 -5.589859      13.04522  
1 1 1 -1  3   10 o 190.667 5.6253 364.788 21.424  354.325 29.413  376.612 31.267  187.774 7.8321 193.560 8.0768 -5.785431      11.25062  
1 1 1 -1  3   11 o 207.492 6.1427 433.285 25.448  419.580 34.799  449.041 37.311  204.003 8.5289 210.980 8.8424 -6.976669      12.28537  
1 1 1 -1  3   12 o 349.528 13.655 1210.67 82.492  1134.74 94.101  1462.70 171.442 331.744 14.183 367.311 23.337 -35.56757      27.30909  
1 1 1 -1  3   13 o 209.500 6.2585 442.969 26.056  416.731 34.584  477.417 39.627  202.507 8.5390 216.494 9.1520 -13.98740      12.51697  
1 1 1 -1  3   14 o 173.074 7.4154 308.001 25.592  295.041 34.627  323.602 37.992  169.206 10.232 176.942 10.736 -7.736633      14.83079  
1 1 1 -1  3   15 o 84.179  2.4963 70.229  4.1565  65.108  5.4171  77.559  6.4812  80.517  3.3640 87.841  3.6892 -7.323936      4.992635  
1 1 1 -1  3   16 o 75.767  2.2492 57.533  3.4004  55.518  4.6247  59.906  5.0171  74.335  3.1107 77.200  3.2494 -2.865334      4.498332  
1 1 1 -1  3   17 o 150.335 4.5221 231.052 13.583  225.676 18.722  237.027 19.738  148.541 6.3019 152.129 6.4873 -3.588745      9.044279  
1 1 1 -1  3   18 o 55.183  1.6632 29.469  1.7833  26.329  2.2263  35.091  2.9789  51.240  2.1725 59.127  2.5191 -7.886955      3.326456  
1 1 1 -1  3   19 o 48.357  1.4729 23.453  1.4222  23.072  1.9499  23.886  2.0788  47.942  2.0336 48.772  2.1312 -0.8299675     2.945708  
1 1 1 -1  3   20 o 18.980  0.9408 3.0016  0.2903  2.6378  0.3192  4.7366  0.6972  16.231  0.9834 21.729  1.6042 -5.497292      1.881653  
1 1 1 -1  3   21 o 20.087  0.9970 4.1715  0.3667  4.3718  0.4438  3.7405  0.6509  20.886  1.0624 19.288  1.6874 1.598534       1.994045  
1 1 1 -1  3   22 o 34.264  1.1277 11.847  0.7699  12.124  1.0523  11.528  1.1295  34.707  1.5160 33.820  1.6698 0.8869591      2.255361  
1 1 1 -1  3   23 o 56.968  2.5187 33.915  2.8619  36.047  4.2429  32.134  3.8766  58.557  3.6228 55.378  3.5001 3.179474       5.037464  
1 1 1 -1  3   24 o 10.566  1.2737 1.1255  0.2691  1.1255  0.2691  ?       ?       10.566  1.2737 ?       ?      ?              ?         
1 1 1 -1  3   25 o 8.2963  1.3216 0.6963  0.2193  0.6963  0.2193  ?       ?       8.2963  1.3216 ?       ?      ?              ?         
1 1 1 -1  3   26 o 24.049  1.1474 5.8466  0.5519  5.8466  0.5519  ?       ?       24.049  1.1474 ?       ?      ?              ?         
1 1 1 -1  3   27 o 12.330  1.1506 1.5385  0.2294  1.5189  0.2570  1.6154  0.5084  12.247  1.0494 12.413  2.0479 -0.1663532     2.301131  
1 1 1 -1  3   28 o 3.8696  1.8900 0.0000  0.0000  ?       ?       -0.8270 0.4834  ?       ?      3.8696  1.8900 ?              ?         
1 1 1 -1  3   29 o 4.5919  1.3403 0.0854  0.2107  0.2592  0.2291  -0.8689 0.5369  5.1197  1.7997 4.0641  1.9866 1.055596       2.680564  
1 1 1 -1  3   30 o 12.712  1.5261 1.5084  0.3448  1.0900  0.3970  2.7915  0.6952  9.7259  2.1007 15.699  2.2142 -5.972714      3.052176  
1 1 1 -1  3   31 o 20.536  1.7131 4.6326  0.7036  4.6326  0.7036  ?       ?       20.536  1.7131 ?       ?      ?              ?         
1 1 1 -1  3   32 o 4.2649  1.9818 0.0000  0.0000  ?       ?       -0.2116 0.4075  ?       ?      4.2649  1.9818 ?              ?         
1 1 1 -1  4   1  o 92.577  3.8467 0.0000  0.0000  ?       ?       85.774  7.1223  ?       ?      92.577  3.8467 ?              ?         
1 1 1 -1  4   2  o 425.565 17.980 1845.89 153.030 1845.89 153.030 ?       ?       425.565 17.980 ?       ?      ?              ?         
1 1 1 -1  4   5  o 274.892 8.2281 770.225 45.221  757.876 62.950  783.392 65.004  272.658 11.544 277.125 11.728 -4.466766      16.45629  
1 1 1 -1  4   6  o 143.735 6.0105 207.480 17.229  198.792 23.324  217.913 25.559  140.461 8.3027 147.008 8.6930 -6.546768      12.02098  
1 1 1 -1  4   7  o 152.196 4.4792 230.621 13.559  217.682 18.063  247.318 20.520  147.354 6.1293 157.037 6.5335 -9.683487      8.958457  
1 1 1 -1  4   8  o 181.893 5.4047 331.530 19.638  323.687 27.006  340.332 28.609  179.623 7.5175 184.163 7.7672 -4.540466      10.80937  
1 1 1 -1  4   9  o 225.404 6.6591 509.126 29.920  487.163 40.382  535.857 44.551  220.072 9.1746 230.737 9.6541 -10.66441      13.31823  
1 1 1 -1  4   10 o 51.964  1.5460 27.014  1.6066  26.858  2.2570  27.174  2.2875  51.812  2.1781 52.116  2.1946 -0.3037643     3.091958  
1 1 1 -1  4   11 o 144.677 4.2653 209.460 12.302  200.261 16.617  220.619 18.302  141.192 5.8844 148.161 6.1763 -6.968826      8.530698  
1 1 1 -1  4   12 o 133.021 5.5924 176.594 14.715  195.403 22.945  163.455 19.177  138.883 8.2606 127.159 7.5407 11.72339       11.18475  
1 1 1 -1  4   13 o 268.324 11.923 766.519 63.687  726.914 85.277  816.467 95.765  261.082 16.331 275.566 17.376 -14.48459      23.84632  
1 1 1 -1  4   14 o 206.793 6.2383 434.574 25.584  405.380 33.660  474.511 39.369  198.875 8.4625 214.712 9.1679 -15.83682      12.47653  
1 1 1 -1  4   15 o 49.156  1.4934 24.104  1.4614  23.187  1.9596  25.253  2.1936  48.110  2.0365 50.201  2.1848 -2.090984      2.986762  
1 1 1 -1  4   16 o 51.948  1.5730 27.061  1.6340  27.340  2.2973  26.775  2.3246  52.221  2.1996 51.675  2.2492 0.5454407      3.145993  
1 1 1 -1  4   17 f 133.932 4.0131 181.079 10.667  169.562 14.076  196.615 16.349  129.075 5.4526 138.789 5.8897 -9.713959      8.026197  
1 1 1 -1  4   18 o 107.647 3.2190 116.862 6.8932  110.623 9.1950  124.868 10.416  104.440 4.4021 110.853 4.6980 -6.413193      6.438084  
1 1 1 -1  4   19 o 33.339  1.1445 11.200  0.7590  11.868  1.0418  10.445  1.1081  34.409  1.5139 32.269  1.7170 2.140038       2.289063  
1 1 1 -1  4   20 o 11.085  2.7615 0.0000  0.0000  ?       ?       1.2927  0.6107  ?       ?      11.085  2.7615 ?              ?         
1 1 1 -1  4   21 o 31.208  1.0638 9.7818  0.6564  9.7350  0.8645  9.8455  1.0087  31.132  1.3884 31.284  1.6122 -0.1519985     2.127600  
1 1 1 -1  4   22 o 68.945  3.0509 50.249  4.1991  48.770  5.7354  51.957  6.1646  67.937  4.2211 69.953  4.4062 -2.016548      6.101894  
1 1 1 -1  4   23 o 24.750  1.1968 5.9705  0.4969  5.7825  0.5617  6.6471  1.0658  23.972  1.1715 25.529  2.0874 -1.557028      2.393668  
1 1 1 -1  4   25 o 16.352  1.0098 2.6950  0.3302  2.6950  0.3302  ?       ?       16.352  1.0098 ?       ?      ?              ?         
1 1 1 -1  4   26 o 20.148  1.1964 4.0131  0.3761  3.9203  0.4154  4.4341  0.8850  19.694  1.0547 20.603  2.1479 -0.9084663     2.392869  
1 1 1 -1  4   27 o 14.060  1.5401 2.1891  0.3019  2.2190  0.3303  2.0371  0.7442  14.773  1.1178 13.347  2.8702 1.426412       3.080216  
1 1 1 -1  4   28 o 13.257  1.7347 1.7142  0.4306  1.0771  0.5218  3.0747  0.7625  9.6707  2.6292 16.843  2.2635 -7.172737      3.469325  
1 1 1 -1  4   29 o 12.385  1.5062 1.7274  0.3517  2.5277  0.5242  1.0718  0.4744  15.324  1.7103 9.4454  2.4797 5.878594       3.012345  
1 1 1 -1  4   30 o 6.1158  1.8103 0.4204  0.2368  0.4204  0.2368  ?       ?       6.1158  1.8103 ?       ?      ?              ?         
1 1 1 -1  4   31 o 4.1038  1.2595 -0.0177 0.2064  0.1786  0.2318  -0.7682 0.4532  4.5748  1.7728 3.6329  1.7895 0.9419119      2.518950  
1 1 1 -1  4   33 o 12.773  1.8424 0.0000  0.0000  ?       ?       1.9240  0.4707  ?       ?      12.773  1.8424 ?              ?         
1 1 1 -1  5   1  o 234.928 6.9475 555.284 32.629  545.868 45.337  565.402 46.995  232.878 9.7341 236.979 9.9155 -4.101364      13.89494  
1 1 1 -1  5   2  o 357.964 10.698 1305.45 76.590  1313.04 108.933 1298.04 107.706 358.973 15.173 356.954 15.087 2.018402       21.39698  
1 1 1 -1  5   3  o 74.939  3.1205 55.068  4.5976  50.142  5.8863  62.776  7.3627  70.742  4.1604 79.135  4.6520 -8.393181      6.240967  
1 1 1 -1  5   4  o 92.231  3.8487 83.966  7.0032  94.233  11.053  77.080  9.0521  96.840  5.7068 87.622  5.1654 9.217766       7.697343  
1 1 1 -1  5   5  o 138.891 5.7885 193.622 16.079  193.622 16.079  ?       ?       138.891 5.7885 ?       ?      ?              ?         
1 1 1 -1  5   6  o 182.648 5.3806 334.314 19.626  323.877 26.886  346.219 28.714  179.615 7.4844 185.682 7.7321 -6.067444      10.76117  
1 1 1 -1  5   8  f 362.419 10.808 1329.18 78.134  1277.71 106.016 1390.38 115.602 354.885 14.937 369.953 15.624 -15.06766      21.61502  
1 1 1 -1  5   9  o 115.931 3.4129 134.466 7.9032  130.609 10.852  138.822 11.533  114.167 4.7525 117.695 4.8995 -3.527107      6.825818  
1 1 1 -1  5   10 o 203.786 7.3961 423.391 28.691  429.668 35.657  411.864 48.318  206.362 8.6395 201.211 12.007 5.151215       14.79214  
1 1 1 -1  5   11 o 70.027  2.9406 46.988  3.9763  41.404  4.9101  57.629  6.7778  64.268  3.8200 75.787  4.4716 -11.51920      5.881154  
1 1 1 -1  5   12 o 322.324 9.8938 1078.95 63.457  1021.82 84.786  1151.71 95.683  313.127 13.539 331.521 14.431 -18.39407      19.78751  
1 1 1 -1  5   13 o 98.815  2.9175 98.002  5.7590  95.271  7.9156  101.072 8.3944  97.363  4.0650 100.268 4.1860 -2.905281      5.834949  
1 1 1 -1  5   14 f 125.661 3.7328 158.666 9.3379  150.471 12.502  169.007 14.043  122.052 5.1216 129.270 5.4318 -7.218643      7.465609  
1 1 1 -1  5   15 o 58.050  1.7513 32.895  1.9890  29.761  2.5179  38.098  3.2439  54.482  2.3107 61.619  2.6323 -7.136871      3.502618  
1 1 1 -1  5   16 o 50.483  1.5494 24.519  1.5117  21.833  1.8706  29.574  2.5666  46.672  2.0040 54.295  2.3636 -7.622246      3.098822  
1 1 1 -1  5   17 o 114.158 3.4090 130.593 7.7106  121.708 10.110  142.947 11.922  109.636 4.6106 118.680 5.0227 -9.044334      6.818012  
1 1 1 -1  5   18 o 56.307  1.7114 31.844  1.9264  33.079  2.7720  30.690  2.6791  57.363  2.4162 55.252  2.4244 2.111233       3.422836  
1 1 1 -1  5   19 o 31.605  1.1294 10.090  0.7042  10.490  0.9334  9.5604  1.0728  32.347  1.4428 30.863  1.7380 1.484453       2.258833  
1 1 1 -1  5   20 o 38.227  1.4680 14.753  1.0984  14.619  1.7378  14.843  1.4174  38.050  2.2836 38.405  1.8453 -0.3546638     2.935968  
1 1 1 -1  5   21 o 43.449  1.9066 19.254  1.6563  19.920  2.3566  18.604  2.3284  44.201  2.6658 42.698  2.7266 1.502842       3.813251  
1 1 1 -1  5   22 o 28.814  1.0516 8.4168  0.5972  8.6569  0.7870  8.0909  0.9169  29.324  1.3419 28.305  1.6196 1.018375       2.103294  
1 1 1 -1  5   23 o 34.325  1.1498 11.950  0.7880  12.672  1.1105  11.216  1.1185  35.387  1.5691 33.263  1.6812 2.124496       2.299665  
1 1 1 -1  5   24 f 12.675  2.2859 0.0000  0.0000  ?       ?       1.7084  0.5583  ?       ?      12.675  2.2859 ?              ?         
1 1 1 -1  5   25 o 6.9480  1.6801 0.3771  0.2144  0.3279  0.2318  0.6691  0.5643  5.6918  1.8116 8.2042  2.8300 -2.512369      3.360228  
1 1 1 -1  5   26 o 9.8834  3.5653 0.0000  0.0000  ?       ?       1.0230  0.9044  ?       ?      9.8834  3.5653 ?              ?         
1 1 1 -1  5   27 o 5.3893  1.6444 -0.1694 0.3546  0.3378  0.5022  -0.6738 0.5008  6.5858  2.5958 4.1928  2.0194 2.392989       3.288795  
1 1 1 -1  5   28 o 13.272  1.0669 1.4829  0.2351  1.2425  0.2598  2.5708  0.5526  10.994  1.1814 15.550  1.7769 -4.555827      2.133783  
1 1 1 -1  5   29 o 3.6940  1.1938 -0.2365 0.2205  0.0650  0.2457  -1.4818 0.4993  4.1630  1.7468 3.2250  1.6278 0.9380233      2.387668  
1 1 1 -1  5   30 o 10.148  2.4310 0.0000  0.0000  ?       ?       1.2709  0.4877  ?       ?      10.148  2.4310 ?              ?         
1 1 1 -1  5   31 o 10.914  1.4128 1.7261  0.2827  2.3592  0.3511  0.5599  0.4765  14.973  1.1724 6.8537  2.5709 8.119570       2.825600  
1 1 1 -1  5   32 o 11.333  1.3104 1.3769  0.2970  1.3769  0.2970  ?       ?       11.333  1.3104 ?       ?      ?              ?         
1 1 1 -1  6   1  o 172.720 7.2593 295.773 24.668  335.784 39.387  269.950 31.642  182.020 10.820 163.421 9.6812 18.59875       14.51850  
1 1 1 -1  6   2  o 110.187 3.2537 121.755 7.1693  120.644 10.038  122.911 10.243  109.675 4.5760 110.698 4.6267 -1.022133      6.507443  
1 1 1 -1  6   3  o 201.878 5.9743 411.599 24.122  411.550 34.099  411.648 34.127  201.866 8.4459 201.889 8.4520 -0.2246094E-01 11.94860  
1 1 1 -1  6   5  o 198.997 5.8656 397.813 23.344  396.148 32.873  399.507 33.156  198.579 8.2770 199.415 8.3133 -0.8360901     11.73111  
1 1 1 -1  6   6  o 521.822 15.738 2798.66 164.184 2750.29 228.231 2850.54 236.365 517.279 22.061 526.366 22.453 -9.087524      31.47688  
1 1 1 -1  6   7  o 70.771  2.0863 50.070  2.9511  48.976  4.0868  51.263  4.2660  69.964  2.9206 71.578  2.9800 -1.614082      4.172591  
1 1 1 -1  6   8  o 86.698  3.6132 75.073  6.2485  71.965  8.4712  78.783  9.2538  84.741  4.9983 88.655  5.2190 -3.914345      7.226428  
1 1 1 -1  6   9  o 224.840 9.5069 513.336 42.577  487.944 57.193  544.903 63.768  218.760 13.072 230.919 13.807 -12.15921      19.01383  
1 1 1 -1  6   10 o 61.095  1.8158 37.285  2.2151  36.067  3.0298  38.682  3.2468  60.027  2.5237 62.163  2.6115 -2.135918      3.631685  
1 1 1 -1  6   11 o 285.481 8.6582 834.485 49.118  784.437 65.176  900.274 74.725  275.967 11.809 294.996 12.665 -19.02881      17.31641  
1 1 1 -1  6   12 o 189.538 5.6559 364.714 21.405  352.936 29.277  378.239 31.374  186.314 7.8568 192.762 8.1380 -6.447495      11.31179  
1 1 1 -1  6   13 o 141.839 4.2425 202.707 11.978  193.047 16.036  214.900 18.016  138.095 5.8060 145.582 6.1875 -7.486847      8.484935  
1 1 1 -1  6   14 o 171.949 5.1698 299.867 17.641  280.430 23.274  326.115 27.046  165.619 7.0263 178.278 7.5854 -12.65945      10.33955  
1 1 1 -1  6   15 o 24.909  1.1959 0.0000  0.0000  ?       ?       6.2093  0.5958  ?       ?      24.909  1.1959 ?              ?         
1 1 1 -1  6   16 o 27.866  0.9281 7.7738  0.5172  7.8678  0.7289  7.6785  0.7339  28.036  1.3000 27.696  1.3249 0.3399067      1.856169  
1 1 1 -1  6   17 o 35.251  1.1803 11.437  0.7715  9.9581  0.9096  15.228  1.4564  31.531  1.4424 38.971  1.8686 -7.439308      2.360529  
1 1 1 -1  6   18 o 28.852  1.3548 8.3406  0.7818  8.3406  0.7818  ?       ?       28.852  1.3548 ?       ?      ?              ?         
1 1 1 -1  6   19 o 28.781  1.4016 8.3966  0.7978  8.8101  1.0682  7.8750  1.1997  29.603  1.8042 27.958  2.1455 1.645582       2.803267  
1 1 1 -1  6   20 o 36.142  1.5905 13.139  1.1497  13.139  1.1497  ?       ?       36.142  1.5905 ?       ?      ?              ?         
1 1 1 -1  6   21 o 18.951  1.0618 3.5985  0.3564  3.5771  0.4160  3.6574  0.6907  18.877  1.1019 19.025  1.8153 -0.1481476     2.123586  
1 1 1 -1  6   22 o 45.530  1.4305 20.897  1.2880  19.749  1.6813  22.528  2.0038  44.077  1.9073 46.982  2.1325 -2.904869      2.860955  
1 1 1 -1  6   23 o 20.009  0.9780 3.6759  0.3379  3.3519  0.3828  4.8185  0.7188  18.247  1.0490 21.771  1.6509 -3.523945      1.955982  
1 1 1 -1  6   24 o 18.102  1.3478 2.2965  0.3083  2.0509  0.3218  5.0360  1.0746  14.253  1.1289 21.952  2.4477 -7.698941      2.695508  
1 1 1 -1  6   25 o 13.277  2.1217 1.9525  0.5239  1.9105  0.6380  2.0396  0.9181  13.248  2.4993 13.306  3.4293 -0.5816555E-01 4.243398  
1 1 1 -1  6   26 o 5.1139  2.3255 0.0000  0.0000  ?       ?       -0.2443 0.5212  ?       ?      5.1139  2.3255 ?              ?         
1 1 1 -1  6   28 o 4.9692  2.2686 0.0000  0.0000  ?       ?       -0.1925 0.5063  ?       ?      4.9692  2.2686 ?              ?         
1 1 1 -1  6   29 o 11.687  1.4162 1.6926  0.2697  1.8726  0.3163  1.2130  0.5164  13.427  1.1778 9.9474  2.5759 3.479408       2.832383  
1 1 1 -1  6   30 o 3.0125  1.4563 -0.3743 0.2674  -0.3743 0.2674  ?       ?       3.0125  1.4563 ?       ?      ?              ?         
1 1 1 -1  6   31 o 3.7448  1.8443 0.0000  0.0000  ?       ?       -0.8268 0.4931  ?       ?      3.7448  1.8443 ?              ?         
1 1 1 -1  6   32 o 6.5761  1.4644 0.5995  0.2306  0.7182  0.2621  0.1920  0.4855  7.7615  1.7325 5.3907  2.3615 2.370820       2.928888  
1 1 1 -1  7   1  o 244.610 7.2830 605.458 35.573  586.558 48.686  627.104 52.104  240.582 10.118 248.639 10.478 -8.057175      14.56600  
1 1 1 -1  7   2  o 169.647 5.0021 288.948 16.957  281.749 23.401  296.907 24.606  167.435 6.9880 171.859 7.1589 -4.423721      10.00411  
1 1 1 -1  7   3  o 276.796 8.2109 773.760 45.442  763.037 63.361  785.118 65.208  274.843 11.527 278.750 11.697 -3.906952      16.42177  
1 1 1 -1  7   4  o 86.953  2.5725 75.473  4.4639  78.498  6.5792  72.892  6.0764  88.562  3.7145 85.344  3.5600 3.218102       5.144984  
1 1 1 -1  7   5  o 169.141 5.0375 286.613 17.028  279.305 23.537  294.639 24.667  166.887 7.0517 171.396 7.1958 -4.509796      10.07501  
1 1 1 -1  7   6  o 374.262 16.054 1447.01 120.073 1415.10 165.956 1482.06 173.943 370.089 22.421 378.436 22.982 -8.347595      32.10714  
1 1 1 -1  7   7  o 146.753 6.1284 216.763 17.986  215.250 25.269  218.316 25.607  146.237 8.6396 147.268 8.6941 -1.031693      12.25683  
1 1 1 -1  7   8  o 386.032 16.502 0.0000  0.0000  ?       ?       1536.36 127.408 ?       ?      386.032 16.502 ?              ?         
1 1 1 -1  7   9  o 350.978 10.642 1270.56 74.586  1230.85 102.134 1315.95 109.179 345.307 14.789 356.650 15.306 -11.34210      21.28360  
1 1 1 -1  7   10 o 83.244  2.4732 69.242  4.1059  66.634  5.5621  72.365  6.0865  81.532  3.4110 84.956  3.5821 -3.423775      4.946378  
1 1 1 -1  7   11 o 47.907  2.0332 22.975  1.9481  22.975  1.9481  ?       ?       47.907  2.0332 ?       ?      ?              ?         
1 1 1 -1  7   12 o 207.794 6.2651 443.328 26.022  434.653 36.080  452.732 37.568  205.734 8.7686 209.854 8.9509 -4.119507      12.53022  
1 1 1 -1  7   13 o 41.718  1.2780 17.409  1.0653  17.853  1.5460  17.007  1.4701  42.223  1.8308 41.212  1.7835 1.010220       2.555905  
1 1 1 -1  7   14 o 78.363  2.3381 61.425  3.6492  58.342  4.8992  65.268  5.4692  76.178  3.2156 80.548  3.3950 -4.369843      4.676144  
1 1 1 -1  7   15 o 104.463 3.1124 110.069 6.4871  106.013 8.8172  114.856 9.5783  102.397 4.3054 106.529 4.4956 -4.132355      6.224734  
1 1 1 -1  7   16 o 151.129 4.5618 232.870 13.712  219.756 18.271  249.779 20.747  146.419 6.2392 155.838 6.6567 -9.418564      9.123509  
1 1 1 -1  7   17 o 43.393  1.8719 18.630  1.5974  17.289  2.0500  20.702  2.5486  41.459  2.4724 45.328  2.8113 -3.868839      3.743825  
1 1 1 -1  7   18 o 19.890  1.2810 4.3212  0.4379  4.7452  0.5187  3.2683  0.8173  21.763  1.1916 18.017  2.2681 3.745934       2.562039  
1 1 1 -1  7   19 o 44.829  1.4166 20.201  1.2630  19.774  1.6906  20.741  1.8999  44.311  1.9077 45.348  2.0948 -1.036919      2.833274  
1 1 1 -1  7   20 o 25.805  1.0214 6.5982  0.5004  6.3899  0.6128  7.0148  0.8667  25.226  1.2147 26.385  1.6425 -1.159302      2.042827  
1 1 1 -1  7   21 o 40.177  1.2968 16.285  1.0340  15.840  1.3713  16.872  1.5741  39.571  1.7328 40.783  1.9298 -1.212517      2.593611  
1 1 1 -1  7   22 o 22.719  1.0520 5.3000  0.4583  5.5323  0.5792  4.9112  0.7494  23.433  1.2359 22.005  1.7028 1.428192       2.104000  
1 1 1 -1  7   23 o 11.771  1.7954 1.5820  0.6016  3.1642  0.7460  -1.3610 1.0174  17.527  2.1280 6.0147  2.8923 11.51274       3.590755  
1 1 1 -1  7   24 o 11.752  1.9730 1.4345  0.4580  2.1073  0.7309  0.9996  0.5876  13.908  2.7250 9.5962  2.8540 4.311506       3.946038  
1 1 1 -1  7   25 o 14.006  1.9926 0.0000  0.0000  ?       ?       2.0448  0.5582  ?       ?      14.006  1.9926 ?              ?         
1 1 1 -1  7   26 o 25.662  1.2860 6.7552  0.6600  6.7552  0.6600  ?       ?       25.662  1.2860 ?       ?      ?              ?         
1 1 1 -1  7   27 o 5.4609  1.5964 0.1230  0.2301  0.0713  0.2558  0.3424  0.5268  4.3232  1.7962 6.5987  2.6397 -2.275463      3.192836  
1 1 1 -1  7   28 o 8.0400  1.7834 0.7298  0.2792  0.7298  0.2792  ?       ?       8.0400  1.7834 ?       ?      ?              ?         
1 1 1 -1  7   30 o 6.6380  1.9021 0.5175  0.2656  0.5175  0.2656  ?       ?       6.6380  1.9021 ?       ?      ?              ?         
1 1 1 -1  7   32 o 6.6916  1.1357 0.5855  0.2440  1.0685  0.2794  -0.9656 0.5007  9.8256  1.4219 3.5575  1.7713 6.268121       2.271393  
1 1 1 -1  8   1  o 158.436 4.6685 251.456 14.777  245.130 20.338  258.529 21.507  156.336 6.5046 160.537 6.6985 -4.201523      9.337035  
1 1 1 -1  8   2  o 209.727 8.7717 444.013 36.793  443.651 51.973  444.377 52.094  209.642 12.396 209.811 12.415 -0.1684875     17.54346  
1 1 1 -1  8   3  o 187.955 7.8503 355.548 29.495  349.419 40.936  362.166 42.534  186.285 10.988 189.625 11.215 -3.340286      15.70054  
1 1 1 -1  8   4  o 223.548 6.5932 501.784 29.452  489.628 40.640  515.231 42.743  220.714 9.2064 226.382 9.4405 -5.667725      13.18642  
1 1 1 -1  8   5  o 230.651 6.8113 535.557 31.421  534.430 44.352  536.691 44.520  230.408 9.6246 230.893 9.6408 -0.4842529     13.62267  
1 1 1 -1  8   6  o 161.926 4.7700 263.219 15.443  259.435 21.523  267.234 22.171  160.732 6.6952 163.119 6.7959 -2.387558      9.539951  
1 1 1 -1  8   7  o 175.820 5.1882 311.019 18.241  308.075 25.547  314.080 26.054  174.976 7.3002 176.663 7.3739 -1.686127      10.37631  
1 1 1 -1  8   8  o 173.527 6.2910 306.431 20.761  298.914 35.063  310.490 25.763  171.553 10.219 175.500 7.3399 -3.946487      12.58198  
1 1 1 -1  8   9  f 143.783 4.2512 208.156 12.220  204.661 16.991  211.901 17.588  142.542 5.9599 145.023 6.0637 -2.481079      8.502323  
1 1 1 -1  8   10 o 49.507  1.4857 24.519  1.4703  25.056  2.1207  24.022  2.0402  50.028  2.1196 48.986  2.0825 1.042095       2.971391  
1 1 1 -1  8   11 o 134.883 4.9176 186.970 12.792  193.224 16.245  176.767 20.751  138.196 5.8776 131.571 7.8857 6.625534       9.835179  
1 1 1 -1  8   12 o 42.975  1.3002 18.353  1.1114  17.223  1.4810  19.810  1.6816  41.474  1.7855 44.477  1.8904 -3.002831      2.600306  
1 1 1 -1  8   13 o 190.163 5.7804 372.785 21.936  359.362 29.855  388.534 32.338  186.584 8.0004 193.743 8.3455 -7.158936      11.56086  
1 1 1 -1  8   14 f 62.409  1.8562 39.094  2.3164  38.568  3.2382  39.646  3.3150  61.981  2.6123 62.838  2.6378 -0.8575478     3.712361  
1 1 1 -1  8   15 o 99.952  4.2925 88.125  7.6224  74.031  8.6971  134.814 15.829  85.393  5.0925 114.512 6.9115 -29.11993      8.585005  
1 1 1 -1  8   16 o 19.872  1.1470 3.0531  0.3406  2.6828  0.3657  5.4821  0.9367  16.370  1.1169 23.373  2.0038 -7.002237      2.294052  
1 1 1 -1  8   17 o 45.400  1.3805 20.701  1.2535  20.528  1.7630  20.878  1.7825  45.209  1.9499 45.592  1.9548 -0.3835793     2.761058  
1 1 1 -1  8   18 o 57.656  1.7340 33.581  1.9988  33.033  2.7823  34.166  2.8735  57.175  2.4331 58.138  2.4713 -0.9630127     3.468024  
1 1 1 -1  8   19 o 82.488  2.5265 70.198  4.1658  72.136  6.0152  68.412  5.7750  83.562  3.5992 81.414  3.5467 2.147964       5.053045  
1 1 1 -1  8   20 o 53.141  1.6463 28.527  1.7352  27.043  2.2878  30.538  2.6626  51.571  2.2181 54.710  2.4333 -3.138950      3.292556  
1 1 1 -1  8   21 o 28.761  1.7305 7.9268  0.9350  6.9384  1.1166  10.246  1.7104  26.059  2.1425 31.463  2.7181 -5.404530      3.460934  
1 1 1 -1  8   22 f 24.916  1.3183 6.3300  0.6425  6.4220  1.0238  6.2703  0.8251  25.009  2.0469 24.823  1.6621 0.1867065      2.636693  
1 1 1 -1  8   23 o 6.8898  1.2693 0.5933  0.2323  0.8841  0.2559  -0.7672 0.5535  9.3339  1.3708 4.4457  2.1368 4.888165       2.538678  
1 1 1 -1  8   24 o 5.1403  2.3267 0.0000  0.0000  ?       ?       -0.2309 0.5125  ?       ?      5.1403  2.3267 ?              ?         
1 1 1 -1  8   25 o 22.619  1.1897 5.1674  0.4669  5.0262  0.5372  5.6031  0.9439  22.203  1.2097 23.034  2.0490 -0.8308678     2.379433  
1 1 1 -1  8   26 f 23.871  1.0284 5.8904  0.4838  7.2751  0.7040  4.6516  0.6659  26.596  1.3234 21.146  1.5745 5.450565       2.056830  
1 1 1 -1  8   27 o 8.4999  1.5856 0.8028  0.2401  0.7734  0.2716  0.9080  0.5134  8.3711  1.6813 8.6286  2.6887 -0.2575464     3.171110  
1 1 1 -1  8   28 o 13.381  1.2670 1.8715  0.3391  1.8715  0.3391  ?       ?       13.381  1.2670 ?       ?      ?              ?         
1 1 1 -1  8   29 o 4.7425  1.8559 0.1885  0.2553  0.1885  0.2553  ?       ?       4.7425  1.8559 ?       ?      ?              ?         
1 1 1 -1  8   30 o 5.3918  1.5069 0.2757  0.2446  0.3901  0.2827  -0.0644 0.4875  5.8322  2.0039 4.9514  2.2510 0.8808484      3.013731  
1 1 1 -1  8   31 o 8.2855  1.6615 0.9890  0.2808  1.0601  0.3171  0.7301  0.6051  9.4765  1.7377 7.0946  2.8325 2.381909       3.323058  
1 1 1 -1  9   1  o 216.749 6.3891 471.791 27.687  464.306 38.537  479.776 39.804  214.982 8.9629 218.517 9.1077 -3.535751      12.77824  
1 1 1 -1  9   2  o 400.668 11.983 1623.87 95.595  1538.08 128.111 1731.64 143.593 388.990 16.467 412.347 17.412 -23.35739      23.96529  
1 1 1 -1  9   3  o 198.423 5.8613 395.366 23.250  388.397 32.305  402.854 33.487  196.619 8.2152 200.228 8.3624 -3.608932      11.72254  
1 1 1 -1  9   4  o 269.929 8.0031 736.493 43.204  734.053 60.856  738.972 61.348  269.485 11.291 270.373 11.345 -0.8876343     16.00621  
1 1 1 -1  9   5  o 103.210 4.2942 106.728 8.8641  106.728 8.8641  ?       ?       103.210 4.2942 ?       ?      ?              ?         
1 1 1 -1  9   6  o 169.210 4.9932 287.982 16.893  283.541 23.533  292.702 24.263  167.873 7.0092 170.548 7.1133 -2.674683      9.986421  
1 1 1 -1  9   7  o 37.314  1.1382 13.880  0.8475  13.232  1.1518  14.645  1.2514  36.368  1.5836 38.260  1.6353 -1.892231      2.276405  
1 1 1 -1  9   8  o 206.387 6.1606 432.617 25.420  426.147 35.375  439.525 36.551  204.820 8.6356 207.953 8.7884 -3.132492      12.32112  
1 1 1 -1  9   9  o 52.597  1.5660 27.667  1.6457  28.392  2.3915  27.015  2.2682  53.250  2.2456 51.945  2.1833 1.305592       3.132002  
1 1 1 -1  9   10 o 219.568 6.6418 496.528 29.165  494.686 41.034  498.408 41.461  219.178 9.3608 219.958 9.4249 -0.7793579     13.28358  
1 1 1 -1  9   11 o 37.526  1.1586 14.047  0.8674  14.777  1.2831  13.432  1.1770  38.420  1.6699 36.631  1.6065 1.788788       2.317208  
1 1 1 -1  9   12 o 162.527 4.9158 270.314 15.972  265.228 22.199  275.773 22.999  160.974 6.8951 164.081 7.0084 -3.106552      9.831604  
1 1 1 -1  9   13 o 37.924  1.6410 14.313  1.2332  13.643  1.6216  15.232  1.8992  36.886  2.1982 38.963  2.4372 -2.077206      3.282045  
1 1 1 -1  9   14 o 128.710 3.8461 166.871 9.8250  156.096 12.966  181.401 15.057  123.960 5.2299 133.460 5.6409 -9.500465      7.692265  
1 1 1 -1  9   15 o 50.990  1.5360 26.098  1.5663  25.816  2.2027  26.386  2.2277  50.712  2.1718 51.269  2.1726 -0.5567131     3.071936  
1 1 1 -1  9   16 o 59.057  1.7702 35.083  2.0897  34.241  2.8953  35.998  3.0192  58.322  2.4822 59.793  2.5247 -1.470982      3.540500  
1 1 1 -1  9   17 o 14.822  1.0923 2.2013  0.3238  2.2013  0.3238  ?       ?       14.822  1.0923 ?       ?      ?              ?         
1 1 1 -1  9   18 f 71.456  3.1998 0.0000  0.0000  ?       ?       52.250  4.5729  ?       ?      71.456  3.1998 ?              ?         
1 1 1 -1  9   19 o 46.677  2.0524 22.049  1.8894  24.139  2.9762  20.638  2.4454  48.434  3.0725 44.920  2.7219 3.513905       4.104716  
1 1 1 -1  9   20 o 32.091  1.4380 10.550  0.8982  10.165  1.4312  10.800  1.1536  31.537  2.2691 32.645  1.7669 -1.108561      2.875925  
1 1 1 -1  9   21 o 21.273  1.0344 4.3667  0.3976  4.1066  0.4645  5.0792  0.7689  20.191  1.1502 22.356  1.7197 -2.164301      2.068842  
1 1 1 -1  9   22 o 35.399  1.2308 12.839  0.8656  13.276  1.1716  12.313  1.2844  36.112  1.6222 34.685  1.8516 1.427425       2.461672  
1 1 1 -1  9   23 o 27.518  1.6921 0.0000  0.0000  ?       ?       7.7568  0.9312  ?       ?      27.518  1.6921 ?              ?         
1 1 1 -1  9   24 o 16.732  1.0423 1.8437  0.2620  1.4162  0.2800  4.8505  0.7426  11.805  1.1860 21.658  1.7144 -9.853808      2.084613  
1 1 1 -1  9   25 o 16.432  2.1171 4.1369  0.4666  4.5937  0.5094  1.7540  1.1634  21.189  1.2020 11.675  4.0600 9.513988       4.234210  
1 1 1 -1  9   26 o 12.216  2.2975 0.0000  0.0000  ?       ?       1.6999  0.5407  ?       ?      12.216  2.2975 ?              ?         
1 1 1 -1  9   27 o 11.821  2.2892 0.0000  0.0000  ?       ?       1.6391  0.5219  ?       ?      11.821  2.2892 ?              ?         
1 1 1 -1  9   28 o 9.9411  1.3983 1.4771  0.2992  2.1138  0.3638  0.1464  0.5259  14.152  1.2852 5.7301  2.4839 8.422007       2.796689  
1 1 1 -1  9   29 o 14.551  1.6395 2.6748  0.4485  5.0432  0.6702  0.7545  0.6035  21.485  1.5597 7.6175  2.8843 13.86726       3.278998  
1 1 1 -1  10  1  o 177.308 5.2247 315.542 18.520  310.392 25.763  321.050 26.642  175.818 7.3266 178.798 7.4504 -2.980515      10.44932  
1 1 1 -1  10  2  f 113.171 3.3327 128.088 7.5325  124.079 10.326  132.647 11.013  111.285 4.6393 115.056 4.7858 -3.771164      6.665312  
1 1 1 -1  10  3  o 107.540 3.1680 115.816 6.8106  113.670 9.4560  118.129 9.8173  106.508 4.4391 108.572 4.5211 -2.064606      6.336083  
1 1 1 -1  10  4  o 205.116 6.0734 424.326 24.912  420.017 34.883  428.810 35.588  204.062 8.5472 206.170 8.6308 -2.107635      12.14683  
1 1 1 -1  10  5  o 136.600 4.0287 187.419 11.005  185.481 15.407  189.437 15.725  135.883 5.6691 137.318 5.7257 -1.435150      8.057482  
1 1 1 -1  10  6  o 94.269  2.7765 89.113  5.2347  88.775  7.3792  89.456  7.4269  94.090  3.9214 94.449  3.9317 -0.3594971     5.552981  
1 1 1 -1  10  7  o 303.552 9.2428 956.434 56.088  974.526 80.778  939.591 77.939  306.219 13.190 300.884 12.952 5.335449       18.48551  
1 1 1 -1  10  8  o 142.943 4.2344 206.244 12.104  204.036 16.932  208.551 17.308  142.169 5.9549 143.718 6.0216 -1.549210      8.468795  
1 1 1 -1  10  9  o 144.087 4.3329 209.151 12.433  198.240 16.681  222.791 18.651  139.933 5.9602 148.241 6.2906 -8.308640      8.665812  
1 1 1 -1  10  10 o 53.519  2.2505 28.741  2.4071  28.294  3.3320  29.230  3.4813  53.086  3.1383 53.951  3.2263 -0.8647118     4.500918  
1 1 1 -1  10  11 o 163.265 7.1314 273.052 22.819  247.199 29.004  315.050 36.967  153.872 9.4247 172.657 10.705 -18.78436      14.26281  
1 1 1 -1  10  12 o 32.968  1.0569 10.869  0.6958  11.112  1.0171  10.655  0.9539  33.313  1.5265 32.623  1.4621 0.6901245      2.113750  
1 1 1 -1  10  13 o 38.050  1.1725 14.497  0.8922  14.216  1.2497  14.790  1.2741  37.674  1.6585 38.427  1.6579 -0.7528343     2.345037  
1 1 1 -1  10  14 f 22.918  0.8547 5.2344  0.3904  4.9857  0.5265  5.5383  0.5819  22.317  1.1796 23.520  1.2371 -1.202976      1.709309  
1 1 1 -1  10  15 o 38.313  1.1881 14.650  0.9076  13.852  1.2257  15.619  1.3503  37.166  1.6490 39.461  1.7109 -2.295818      2.376237  
1 1 1 -1  10  16 o 30.303  1.0024 9.2041  0.6073  8.9977  0.8444  9.4253  0.8740  29.951  1.4096 30.654  1.4256 -0.7024155     2.004767  
1 1 1 -1  10  17 o 20.452  1.3521 3.8174  0.4505  4.9262  1.0399  3.5612  0.4999  22.068  2.3562 18.837  1.3269 3.231371       2.704175  
1 1 1 -1  10  18 o 58.940  1.7883 35.348  2.1064  36.206  3.0526  34.568  2.9103  59.609  2.5605 58.271  2.4972 1.337555       3.576658  
1 1 1 -1  10  19 o 36.877  1.1754 13.727  0.8663  13.204  1.1983  14.299  1.2537  36.144  1.6576 37.610  1.6668 -1.465916      2.350724  
1 1 1 -1  10  20 o 22.021  0.8383 4.8860  0.3685  4.5056  0.5182  5.2751  0.5241  21.149  1.2251 22.894  1.1446 -1.745415      1.676559  
1 1 1 -1  10  21 o 34.206  1.1943 11.880  0.8141  13.375  1.1864  10.549  1.1192  36.252  1.6363 32.159  1.7400 4.093292       2.388534  
1 1 1 -1  10  22 o 31.482  1.1452 10.159  0.7160  10.533  0.9684  9.7089  1.0632  32.166  1.5054 30.797  1.7262 1.368795       2.290374  
1 1 1 -1  10  23 o 5.1641  2.3504 0.0000  0.0000  ?       ?       -0.2773 0.5350  ?       ?      5.1641  2.3504 ?              ?         
1 1 1 -1  10  24 o 15.745  1.1802 2.8064  0.3313  3.2436  0.4097  1.9805  0.5631  17.838  1.1484 13.653  2.0621 4.184986       2.360344  
1 1 1 -1  10  26 o 7.2188  1.7340 0.5580  0.2539  0.5399  0.2804  0.6406  0.5984  6.8842  1.9488 7.5533  2.8686 -0.6691856     3.467928  
1 1 1 -1  10  27 o 4.7575  1.4161 0.0865  0.2389  0.2734  0.2604  -0.9060 0.6000  5.2452  1.9111 4.2698  2.0902 0.9753346      2.832150  
1 1 1 -1  10  28 o 5.9385  1.5321 0.3958  0.2376  0.4904  0.2715  0.0864  0.4910  6.4795  1.9427 5.3975  2.3696 1.082026       3.064182  
1 1 1 -1  10  29 o 16.872  1.6695 0.0000  0.0000  ?       ?       3.2012  0.5634  ?       ?      16.872  1.6695 ?              ?         
1 1 1 -1  10  30 o 4.1753  1.3861 -0.2768 0.2257  -0.4133 0.2533  0.2504  0.4978  2.7749  1.3583 5.5757  2.4168 -2.800812      2.772288  
1 1 1 -1  11  1  o 141.310 4.1719 200.327 11.784  196.446 16.339  204.534 17.011  139.891 5.8400 142.730 5.9591 -2.839645      8.343706  
1 1 1 -1  11  2  o 236.643 7.0258 566.729 33.248  561.263 46.558  572.418 47.494  235.493 9.8852 237.793 9.9865 -2.299316      14.05159  
1 1 1 -1  11  3  o 225.970 6.7270 517.049 30.396  510.512 42.491  523.900 43.501  224.523 9.4626 227.417 9.5641 -2.894180      13.45405  
1 1 1 -1  11  4  o 302.765 9.1310 942.303 55.259  923.979 76.603  962.183 79.791  299.787 12.776 305.742 13.049 -5.954987      18.26205  
1 1 1 -1  11  5  o 138.994 4.1087 193.759 11.384  185.191 15.369  204.176 16.946  135.627 5.6660 142.360 5.9517 -6.732834      8.217407  
1 1 1 -1  11  6  o 268.216 8.1202 742.445 43.559  741.380 61.544  743.515 61.660  268.025 11.481 268.406 11.486 -0.3817749     16.24038  
1 1 1 -1  11  7  o 162.627 9.8128 0.0000  0.0000  ?       ?       272.048 31.916  ?       ?      162.627 9.8128 ?              ?         
1 1 1 -1  11  8  o 189.410 8.2402 376.218 31.198  368.781 43.268  384.272 45.027  187.552 11.535 191.268 11.771 -3.716263      16.48033  
1 1 1 -1  11  9  o 73.318  2.1717 53.970  3.1844  53.862  4.5033  54.077  4.5036  73.245  3.0741 73.391  3.0682 -0.1463470     4.343318  
1 1 1 -1  11  10 o 158.320 5.9793 254.557 17.381  246.858 20.691  273.016 32.037  155.384 6.6581 161.255 9.9338 -5.871277      11.95869  
1 1 1 -1  11  11 o 53.159  1.6043 28.331  1.7050  28.745  2.4500  27.942  2.3743  53.534  2.2883 52.784  2.2491 0.7504158      3.208504  
1 1 1 -1  11  12 o 78.419  2.3283 61.741  3.6454  59.597  4.9812  64.213  5.3491  76.965  3.2360 79.874  3.3485 -2.908218      4.656626  
1 1 1 -1  11  13 o 40.534  1.2436 16.425  1.0065  15.729  1.3756  17.227  1.4764  39.613  1.7363 41.454  1.7808 -1.840977      2.487170  
1 1 1 -1  11  14 o 84.279  3.6110 72.204  6.0421  67.294  7.9823  78.791  9.2458  81.034  4.9253 87.524  5.2818 -6.490440      7.221940  
1 1 1 -1  11  15 o 48.285  2.0992 23.482  2.0214  21.920  2.7366  25.357  2.9988  46.533  2.9405 50.037  2.9966 -3.503498      4.198343  
1 1 1 -1  11  16 o 47.586  1.4548 22.611  1.3746  24.653  2.1021  21.086  1.8169  49.431  2.1263 45.741  1.9861 3.690361       2.909621  
1 1 1 -1  11  17 o 52.207  1.5847 27.638  1.6546  27.518  2.3398  27.758  2.3402  52.093  2.2458 52.322  2.2363 -0.2291641     3.169388  
1 1 1 -1  11  18 o 9.1881  1.2698 0.8492  0.2333  0.8492  0.2333  ?       ?       9.1881  1.2698 ?       ?      ?              ?         
1 1 1 -1  11  19 o 20.350  1.1252 0.0000  0.0000  ?       ?       4.1665  0.4580  ?       ?      20.350  1.1252 ?              ?         
1 1 1 -1  11  20 o 19.562  0.7799 3.8503  0.3049  3.6885  0.4208  4.0292  0.4423  19.130  1.0998 19.993  1.1062 -0.8631153     1.559840  
1 1 1 -1  11  21 o 18.421  0.7832 3.4269  0.2884  3.2907  0.4062  3.5653  0.4096  18.049  1.1254 18.793  1.0897 -0.7440662     1.566488  
1 1 1 -1  11  22 o 11.849  1.4669 1.9007  0.2782  2.3462  0.3282  0.7623  0.5246  15.232  1.0773 8.4671  2.7288 6.764639       2.933795  
1 1 1 -1  11  23 o 12.895  1.1691 1.6164  0.2456  1.5435  0.2740  1.9146  0.5540  12.324  1.1117 13.467  2.0570 -1.142870      2.338161  
1 1 1 -1  11  24 o 32.886  1.6000 11.191  1.0256  14.224  1.6999  9.4555  1.2860  36.130  2.3525 29.641  2.1693 6.488903       3.199989  
1 1 1 -1  11  25 o 9.3029  1.2571 1.3011  0.3000  2.0581  0.3548  -0.6008 0.5623  14.066  1.2611 4.5397  2.1750 9.526365       2.514176  
1 1 1 -1  11  27 o 6.5184  1.9486 0.4920  0.2734  0.4920  0.2734  ?       ?       6.5184  1.9486 ?       ?      ?              ?         
1 1 1 -1  11  28 o 7.7594  1.3749 0.8497  0.2572  1.1483  0.2995  0.0114  0.5018  10.303  1.4537 5.2159  2.3340 5.087008       2.749724  
1 1 1 -1  11  29 o 5.2847  2.6311 0.0000  0.0000  ?       ?       -1.5385 1.1037  ?       ?      5.2847  2.6311 ?              ?         
1 1 1 -1  12  1  o 46.178  1.3740 21.273  1.2662  20.400  1.7237  22.295  1.8663  45.153  1.9087 47.203  1.9769 -2.049747      2.747953  
1 1 1 -1  12  2  o 183.742 7.7982 345.079 28.647  350.952 41.186  339.576 39.871  185.223 11.118 182.262 10.938 2.960846       15.59647  
1 1 1 -1  12  3  o 148.002 6.2423 222.624 18.473  225.900 26.495  219.526 25.769  149.044 8.8883 146.960 8.7673 2.084564       12.48464  
1 1 1 -1  12  4  o 227.074 9.8529 536.610 44.547  509.565 59.710  570.558 66.899  220.959 13.512 233.189 14.344 -12.23082      19.70588  
1 1 1 -1  12  5  o 202.626 6.0612 418.021 24.522  404.515 33.534  433.543 35.950  199.188 8.4177 206.065 8.7231 -6.877182      12.12232  
1 1 1 -1  12  6  o 219.171 6.6311 493.984 29.029  479.396 39.845  510.484 42.378  215.828 9.2308 222.514 9.5225 -6.685959      13.26223  
1 1 1 -1  12  7  o 74.850  3.1589 0.0000  0.0000  ?       ?       56.240  4.7288  ?       ?      74.850  3.1589 ?              ?         
1 1 1 -1  12  8  o 143.194 4.2856 208.441 12.272  210.808 17.493  206.146 17.221  143.989 6.0746 142.398 6.0469 1.590469       8.571246  
1 1 1 -1  12  9  o 76.501  2.2726 58.813  3.4761  57.717  4.8463  59.975  4.9888  75.769  3.1981 77.233  3.2297 -1.463959      4.545159  
1 1 1 -1  12  10 o 48.638  1.7915 23.456  1.6248  22.963  1.9598  24.542  2.9060  47.861  2.0474 49.415  2.9404 -1.554817      3.582990  
1 1 1 -1  12  11 o 58.395  2.1491 33.420  2.2962  32.215  2.7187  36.418  4.2889  56.664  2.3989 60.126  3.5666 -3.462116      4.298276  
1 1 1 -1  12  12 o 69.605  2.9583 48.983  4.1104  46.995  5.6055  51.295  6.0452  68.097  4.1158 71.113  4.2504 -3.016006      5.916619  
1 1 1 -1  12  13 o 88.017  2.6330 78.167  4.6168  74.221  6.2062  83.057  6.9085  85.574  3.6262 90.459  3.8186 -4.885033      5.265996  
1 1 1 -1  12  14 o 80.987  2.4296 66.583  3.9309  64.673  5.4052  68.728  5.7270  79.774  3.3878 82.200  3.4836 -2.425514      4.859294  
1 1 1 -1  12  15 o 73.867  2.2236 55.570  3.2831  54.397  4.5508  56.842  4.7410  73.069  3.1141 74.666  3.1748 -1.597084      4.447122  
1 1 1 -1  12  16 o 47.734  1.4704 22.762  1.3922  20.885  1.8313  25.333  2.1432  45.448  2.0146 50.019  2.1424 -4.570183      2.940871  
1 1 1 -1  12  17 o 25.038  0.8859 6.2840  0.4418  6.5157  0.6599  6.0959  0.5948  25.450  1.2965 24.626  1.2077 0.8236847      1.771842  
1 1 1 -1  12  18 o 9.3121  0.9071 0.8739  0.1688  0.8728  0.2336  0.8750  0.2441  9.3077  1.2550 9.3164  1.3100 -0.8638382E-02 1.814101  
1 1 1 -1  12  19 o 39.120  1.2292 15.562  0.9606  14.931  1.3199  16.274  1.4007  38.283  1.7239 39.956  1.7527 -1.672878      2.458433  
1 1 1 -1  12  20 o 23.124  1.2906 5.4142  0.5969  5.4142  0.5969  ?       ?       23.124  1.2906 ?       ?      ?              ?         
1 1 1 -1  12  22 o 17.868  2.0587 0.0000  0.0000  ?       ?       3.3570  0.7357  ?       ?      17.868  2.0587 ?              ?         
1 1 1 -1  12  23 o 25.129  1.0616 5.5733  0.4672  4.6796  0.5290  8.7464  0.9967  21.370  1.2377 28.889  1.7251 -7.518806      2.123147  
1 1 1 -1  12  24 o 10.041  1.8708 1.5200  0.2948  1.6165  0.3023  -0.3462 1.3296  12.513  1.2080 7.5688  3.5413 4.944517       3.741619  
1 1 1 -1  12  27 o 10.259  2.6126 1.6644  0.6381  1.5184  0.7422  2.0783  1.2497  10.118  3.2441 10.400  4.0962 -0.2817726     5.225210  
1 1 1 -1  12  28 o 9.1830  3.3220 1.4030  0.7856  1.4030  0.7856  ?       ?       9.1830  3.3220 ?       ?      ?              ?         
1 1 1 -1  12  29 o 3.4510  1.7265 0.0000  0.0000  ?       ?       -1.1519 0.5140  ?       ?      3.4510  1.7265 ?              ?         
1 1 1 -1  13  1  o 166.130 4.9292 279.099 16.376  276.874 22.975  281.397 23.349  165.464 6.9427 166.795 6.9992 -1.330704      9.858465  
1 1 1 -1  13  2  o 40.296  1.2094 16.146  0.9704  15.203  1.3001  17.332  1.4581  38.977  1.6678 41.615  1.7519 -2.638451      2.418837  
1 1 1 -1  13  3  o 183.044 5.4630 340.633 19.993  335.403 27.843  346.200 28.726  181.618 7.6653 184.470 7.7860 -2.851746      10.92607  
1 1 1 -1  13  4  o 120.682 3.5767 146.890 8.6323  145.611 12.117  148.208 12.301  120.151 5.0423 121.212 5.0742 -1.060234      7.153486  
1 1 1 -1  13  5  o 158.910 4.7401 256.733 15.063  254.359 21.107  259.198 21.503  158.174 6.6721 159.647 6.7347 -1.472916      9.480115  
1 1 1 -1  13  6  o 23.050  1.2494 5.3164  0.5760  5.3164  0.5760  ?       ?       23.050  1.2494 ?       ?      ?              ?         
1 1 1 -1  13  7  o 35.126  1.2711 12.550  0.8760  11.174  1.3312  13.601  1.1633  33.395  1.9931 36.856  1.5782 -3.461739      2.542276  
1 1 1 -1  13  8  o 31.592  1.4845 9.1729  0.8545  12.061  1.6652  8.1405  0.9956  34.675  2.4011 28.508  1.7461 6.167385       2.968920  
1 1 1 -1  13  9  o 72.667  3.0749 53.400  4.4688  52.812  6.2929  53.998  6.3470  72.262  4.3542 73.071  4.3430 -0.8089828     6.149892  
1 1 1 -1  13  10 o 166.323 5.0465 284.654 16.764  276.987 22.998  293.346 24.487  164.024 7.0105 168.622 7.2610 -4.598389      10.09307  
1 1 1 -1  13  11 o 14.188  1.1627 0.0000  0.0000  ?       ?       2.0154  0.3299  ?       ?      14.188  1.1627 ?              ?         
1 1 1 -1  13  12 o 16.871  1.0798 2.8500  0.3643  2.8500  0.3643  ?       ?       16.871  1.0798 ?       ?      ?              ?         
1 1 1 -1  13  13 o 40.272  1.2451 16.161  0.9977  15.057  1.3314  17.576  1.5068  38.719  1.7193 41.824  1.8013 -3.104961      2.490116  
1 1 1 -1  13  14 o 53.800  1.6302 29.229  1.7533  28.698  2.4341  29.800  2.5275  53.298  2.2835 54.301  2.3273 -1.003330      3.260495  
1 1 1 -1  13  15 o 57.576  1.7455 33.556  2.0038  31.949  2.7074  35.503  2.9796  56.078  2.4140 59.074  2.5220 -2.995178      3.491076  
1 1 1 -1  13  16 o 22.551  0.8397 5.0376  0.3735  5.5369  0.5890  4.7019  0.4829  23.466  1.2550 21.636  1.1161 1.829170       1.679443  
1 1 1 -1  13  17 o 11.330  0.7804 1.2846  0.1759  1.2305  0.2351  1.3533  0.2652  11.064  1.0627 11.597  1.1432 -0.5339022     1.560813  
1 1 1 -1  13  18 o 36.680  1.1639 13.544  0.8489  12.479  1.1289  14.930  1.2878  35.050  1.6104 38.310  1.6807 -3.260666      2.327705  
1 1 1 -1  13  19 o 22.408  1.2198 5.1284  0.5390  6.3083  0.7829  4.0654  0.7431  24.898  1.5722 19.918  1.8655 4.980530       2.439671  
1 1 1 -1  13  20 o 28.601  1.3657 8.4601  0.7792  9.0602  1.0964  7.8476  1.1077  29.666  1.8479 27.537  2.0113 2.129225       2.731375  
1 1 1 -1  13  21 o 14.923  1.1158 2.2585  0.3330  2.2585  0.3330  ?       ?       14.923  1.1158 ?       ?      ?              ?         
1 1 1 -1  13  22 o 10.913  1.1833 1.2171  0.2583  1.2171  0.2583  ?       ?       10.913  1.1833 ?       ?      ?              ?         
1 1 1 -1  13  23 o 10.489  0.9591 1.1233  0.1977  1.4507  0.2969  0.8627  0.2649  11.870  1.2506 9.1074  1.4545 2.762588       1.918246  
1 1 1 -1  13  24 o 11.080  1.9573 1.8758  0.3196  1.9612  0.3311  0.7044  1.2263  13.718  1.2068 8.4427  3.7239 5.274964       3.914550  
1 1 1 -1  13  25 o 13.623  2.4305 3.1547  0.8184  4.0799  0.9899  1.1569  1.4546  18.161  2.7255 9.0849  4.0252 9.075658       4.861089  
1 1 1 -1  13  28 o 3.8780  1.6953 0.0250  0.2491  0.0250  0.2491  ?       ?       3.8780  1.6953 ?       ?      ?              ?         
1 1 1 -1  14  1  o 60.349  1.7842 36.458  2.1518  35.567  2.9721  37.441  3.1194  59.576  2.4944 61.123  2.5518 -1.546398      3.568383  
1 1 1 -1  14  2  o 60.301  1.7853 36.397  2.1510  35.410  2.9643  37.496  3.1261  59.440  2.4935 61.162  2.5556 -1.722115      3.570512  
1 1 1 -1  14  3  o 85.051  2.5273 72.627  4.2966  70.859  5.9551  74.545  6.2051  83.976  3.5457 86.126  3.6024 -2.150063      5.054614  
1 1 1 -1  14  4  o 86.287  3.6370 74.558  6.2289  69.658  8.2211  81.163  9.5443  83.027  4.9509 89.547  5.3292 -6.520737      7.274033  
1 1 1 -1  14  5  o 119.650 5.0947 146.321 12.163  140.623 16.531  153.047 17.959  117.179 7.0538 122.121 7.3530 -4.942398      10.18930  
1 1 1 -1  14  6  o 46.384  1.9907 21.596  1.8441  21.783  2.6858  21.428  2.5365  46.570  2.8836 46.198  2.7453 0.3715172      3.981415  
1 1 1 -1  14  7  o 73.403  2.1751 54.139  3.1912  55.203  4.6103  53.161  4.4218  74.090  3.1113 72.716  3.0404 1.373734       4.350208  
1 1 1 -1  14  8  o 38.135  1.1804 14.514  0.8968  15.137  1.3391  14.007  1.2077  38.872  1.7224 37.398  1.6146 1.474388       2.360882  
1 1 1 -1  14  9  o 86.689  2.5767 75.759  4.4642  74.033  6.1726  77.652  6.4642  85.664  3.6028 87.715  3.6848 -2.051155      5.153413  
1 1 1 -1  14  10 o 34.156  1.1132 11.535  0.7553  10.214  1.0021  13.272  1.1491  31.923  1.5696 36.389  1.5789 -4.465652      2.226335  
1 1 1 -1  14  12 o 50.971  1.5438 26.178  1.5738  25.959  2.2221  26.398  2.2291  50.756  2.1890 51.185  2.1775 -0.4290886     3.087619  
1 1 1 -1  14  13 o 29.142  1.3968 8.5268  0.8141  8.5268  0.8141  ?       ?       29.142  1.3968 ?       ?      ?              ?         
1 1 1 -1  14  14 o 45.432  1.3976 20.789  1.2673  19.705  1.7256  22.059  1.8670  44.156  1.9540 46.708  1.9986 -2.551350      2.795129  
1 1 1 -1  14  15 o 22.000  1.1095 0.0000  0.0000  ?       ?       4.8615  0.4882  ?       ?      22.000  1.1095 ?              ?         
1 1 1 -1  14  16 f 10.317  0.8682 1.0824  0.1773  1.1842  0.2424  0.9652  0.2601  10.850  1.1171 9.7840  1.3294 1.066141       1.736463  
1 1 1 -1  14  17 o 7.0280  1.0926 0.6795  0.2271  1.0908  0.2454  -1.7644 0.5982  10.400  1.1799 3.6555  1.8394 6.744941       2.185272  
1 1 1 -1  14  18 o 13.299  0.7836 1.7761  0.2073  1.7140  0.2770  1.8551  0.3125  13.041  1.0619 13.557  1.1526 -0.5165415     1.567170  
1 1 1 -1  14  19 o 43.752  1.3821 19.751  1.2092  19.401  1.7099  20.102  1.7103  43.352  1.9721 44.153  1.9368 -0.8011513     2.764120  
1 1 1 -1  14  20 o 29.730  1.4993 9.0530  0.8915  9.0530  0.8915  ?       ?       29.730  1.4993 ?       ?      ?              ?         
1 1 1 -1  14  22 o 20.439  0.9573 4.1877  0.3779  3.8638  0.4694  4.7850  0.6374  19.411  1.2090 21.467  1.4845 -2.055889      1.914554  
1 1 1 -1  14  23 o 6.9918  1.9782 0.3917  0.4691  -0.3861 0.7933  0.8100  0.5818  5.8196  2.7254 8.1640  2.8680 -2.344419      3.956441  
1 1 1 -1  14  24 o 7.1857  1.7135 0.5806  0.2431  0.5806  0.2431  ?       ?       7.1857  1.7135 ?       ?      ?              ?         
1 1 1 -1  14  25 o 9.3115  1.3295 1.3202  0.2648  1.8262  0.3147  0.0945  0.4898  13.189  1.1931 5.4342  2.3764 7.754537       2.659096  
1 1 1 -1  14  26 o 5.9948  1.5257 0.4122  0.2205  0.4576  0.2485  0.2439  0.4781  6.2564  1.8552 5.7332  2.4226 0.5232410      3.051339  
1 1 1 -1  14  27 o 6.4504  1.3048 0.5492  0.2419  0.8768  0.2800  -0.4155 0.4805  8.7111  1.6665 4.1896  2.0081 4.521513       2.609525  
1 1 1 -1  15  1  o 58.140  2.4507 33.614  2.8238  36.563  4.3583  31.481  3.7072  60.302  3.6137 55.978  3.3113 4.323414       4.901374  
1 1 1 -1  15  2  o 91.898  2.7196 85.018  4.9980  85.661  7.1317  84.399  7.0065  92.235  3.8660 91.560  3.8262 0.6755066      5.439275  
1 1 1 -1  15  3  o 69.767  2.0856 48.779  2.9063  46.853  3.9870  50.963  4.2454  68.303  2.9186 71.230  2.9800 -2.926628      4.171202  
1 1 1 -1  15  4  o 66.493  1.9724 44.395  2.6230  44.645  3.7279  44.150  3.6912  66.678  2.7955 66.308  2.7834 0.3696060      3.944852  
1 1 1 -1  15  5  o 157.319 4.7389 253.826 14.906  250.464 20.786  257.385 21.388  156.277 6.6504 158.361 6.7529 -2.083298      9.477836  
1 1 1 -1  15  6  o 68.723  2.0567 47.438  2.8251  48.207  4.0799  46.730  3.9157  69.254  2.9456 68.193  2.8710 1.060631       4.113346  
1 1 1 -1  15  7  o 39.880  1.7858 15.935  1.4244  15.935  1.4244  ?       ?       39.880  1.7858 ?       ?      ?              ?         
1 1 1 -1  15  8  o 35.499  1.1286 12.612  0.8007  11.941  1.1120  13.335  1.1538  34.519  1.6106 36.480  1.5814 -1.960411      2.257210  
1 1 1 -1  15  9  o 62.892  2.3178 39.959  2.7554  39.914  3.3841  40.049  4.7463  62.949  2.6880 62.835  3.7768 0.1138840      4.635642  
1 1 1 -1  15  10 o 53.520  1.6137 28.808  1.7267  28.049  2.4017  29.619  2.4841  52.793  2.2747 54.248  2.2896 -1.455341      3.227452  
1 1 1 -1  15  11 o 47.257  2.0113 0.0000  0.0000  ?       ?       22.489  1.9010  ?       ?      47.257  2.0113 ?              ?         
1 1 1 -1  15  13 o 62.259  2.6541 0.0000  0.0000  ?       ?       39.549  3.3048  ?       ?      62.259  2.6541 ?              ?         
1 1 1 -1  15  14 o 23.533  1.1319 5.1622  0.4896  4.5842  0.5744  6.6995  0.9367  21.339  1.3458 25.726  1.8205 -4.387001      2.263883  
1 1 1 -1  15  15 o 10.849  1.3967 1.6688  0.2787  2.3365  0.3377  0.2431  0.4935  15.241  1.1079 6.4567  2.5642 8.784223       2.793356  
1 1 1 -1  15  16 o 24.236  0.8946 5.8876  0.4308  6.3053  0.6553  5.5697  0.5717  24.979  1.3118 23.494  1.2167 1.484924       1.789160  
1 1 1 -1  15  17 o 22.578  1.2022 0.0000  0.0000  ?       ?       5.1491  0.5429  ?       ?      22.578  1.2022 ?              ?         
1 1 1 -1  15  18 o 33.710  1.0874 11.556  0.7322  10.964  1.0055  12.224  1.0683  32.796  1.5330 34.625  1.5427 -1.829300      2.174838  
1 1 1 -1  15  19 f 29.052  1.4465 8.6270  0.8405  8.6270  0.8405  ?       ?       29.052  1.4465 ?       ?      ?              ?         
1 1 1 -1  15  20 o 8.7599  1.7718 0.0000  0.0000  ?       ?       0.8286  0.2996  ?       ?      8.7599  1.7718 ?              ?         
1 1 1 -1  15  21 o 13.260  1.1077 0.0000  0.0000  ?       ?       1.7944  0.2938  ?       ?      13.260  1.1077 ?              ?         
1 1 1 -1  15  22 f 8.8568  1.2682 0.8172  0.2246  0.8172  0.2246  ?       ?       8.8568  1.2682 ?       ?      ?              ?         
1 1 1 -1  15  23 o 12.842  1.4226 0.0000  0.0000  ?       ?       1.7410  0.3654  ?       ?      12.842  1.4226 ?              ?         
1 1 1 -1  15  24 o 20.903  1.3164 4.6258  0.5503  4.6258  0.5503  ?       ?       20.903  1.3164 ?       ?      ?              ?         
1 1 1 -1  15  25 o 5.6512  2.4108 0.0000  0.0000  ?       ?       0.2055  0.4812  ?       ?      5.6512  2.4108 ?              ?         
1 1 1 -1  15  26 o 9.1202  2.6191 0.0000  0.0000  ?       ?       1.1115  0.5030  ?       ?      9.1202  2.6191 ?              ?         
1 1 1 -1  15  27 o 3.4279  1.7089 0.0000  0.0000  ?       ?       -0.9552 0.4732  ?       ?      3.4279  1.7089 ?              ?         
1 1 1 -1  16  1  o 68.697  2.0354 47.377  2.7955  46.559  3.8889  48.252  4.0213  68.086  2.8559 69.308  2.9010 -1.221817      4.070884  
1 1 1 -1  16  2  o 123.254 3.6747 154.158 9.0563  152.032 12.639  156.401 12.983  122.393 5.1635 124.116 5.2301 -1.722351      7.349480  
1 1 1 -1  16  3  o 64.072  1.9042 41.207  2.4392  40.398  3.3959  42.070  3.5059  63.424  2.6771 64.721  2.7085 -1.296387      3.808301  
1 1 1 -1  16  4  o 30.709  0.9769 9.4383  0.5997  9.0313  0.8405  9.8602  0.8559  30.035  1.3992 31.384  1.3636 -1.348959      1.953798  
1 1 1 -1  16  5  o 51.429  1.5498 26.510  1.5935  25.913  2.2180  27.147  2.2910  50.831  2.1817 52.026  2.2017 -1.195278      3.099584  
1 1 1 -1  16  6  o 63.795  2.6845 0.0000  0.0000  ?       ?       40.928  3.4252  ?       ?      63.795  2.6845 ?              ?         
1 1 1 -1  16  7  o 42.017  1.2815 17.635  1.0721  18.464  1.6071  16.970  1.4391  42.898  1.8732 41.135  1.7492 1.763405       2.562934  
1 1 1 -1  16  8  o 50.827  1.5345 25.926  1.5583  24.989  2.1465  26.971  2.2660  49.860  2.1526 51.795  2.1874 -1.935070      3.068933  
1 1 1 -1  16  9  o 40.343  1.5168 16.372  1.1703  16.334  1.4554  16.442  1.9686  40.317  1.8049 40.370  2.4382 -0.5239868E-01 3.033549  
1 1 1 -1  16  10 o 60.979  1.8396 37.355  2.2310  34.944  2.9701  40.475  3.3795  58.761  2.5273 63.196  2.6738 -4.434902      3.679218  
1 1 1 -1  16  11 o 70.562  3.0792 51.273  4.2884  57.548  6.7544  47.036  5.5507  73.959  4.5663 67.165  4.1321 6.793716       6.158362  
1 1 1 -1  16  12 o 53.855  2.3259 29.935  2.5030  29.375  3.4555  30.553  3.6305  53.352  3.2384 54.357  3.3395 -1.005722      4.651809  
1 1 1 -1  16  13 o 32.221  1.0610 10.424  0.6784  10.862  1.0344  10.093  0.8986  32.798  1.5770 31.644  1.4198 1.154203       2.121940  
1 1 1 -1  16  14 o 16.834  1.0729 0.0000  0.0000  ?       ?       2.8494  0.3612  ?       ?      16.834  1.0729 ?              ?         
1 1 1 -1  16  15 o 46.870  1.4541 22.500  1.3595  23.328  2.0098  21.802  1.8459  47.630  2.1098 46.109  2.0016 1.521320       2.908221  
1 1 1 -1  16  16 o 18.998  1.2077 3.6472  0.4589  3.6472  0.4589  ?       ?       18.998  1.2077 ?       ?      ?              ?         
1 1 1 -1  16  17 o 37.666  1.8309 15.026  1.3749  13.974  1.9669  16.031  1.9226  36.276  2.7111 39.055  2.4613 -2.779198      3.661706  
1 1 1 -1  16  18 o 16.035  3.3583 2.9593  1.0424  2.9593  1.0424  ?       ?       16.035  3.3583 ?       ?      ?              ?         
1 1 1 -1  16  20 o 6.7012  0.9252 0.4045  0.1669  1.0925  0.2390  -0.2501 0.2332  10.338  1.1561 3.0646  1.4448 7.273324       1.850405  
1 1 1 -1  16  21 o 12.355  0.8098 1.5808  0.1987  1.8196  0.2842  1.3526  0.2778  13.296  1.0687 11.415  1.2170 1.880368       1.619611  
1 1 1 -1  16  22 o 8.2607  1.6380 0.0000  0.0000  ?       ?       0.7521  0.2610  ?       ?      8.2607  1.6380 ?              ?         
1 1 1 -1  16  24 o 19.500  1.1343 0.0000  0.0000  ?       ?       3.9894  0.4424  ?       ?      19.500  1.1343 ?              ?         
1 1 1 -1  16  25 o 11.642  1.3284 1.4595  0.3093  1.4595  0.3093  ?       ?       11.642  1.3284 ?       ?      ?              ?         
1 1 1 -1  16  26 o 7.9235  1.4421 0.9100  0.2372  1.0456  0.2674  0.4104  0.5134  9.7590  1.3703 6.0880  2.5379 3.670978       2.884230  
1 1 1 -1  17  1  o 36.723  1.1309 13.406  0.8266  12.533  1.1048  14.516  1.2458  35.376  1.5615 38.070  1.6362 -2.693901      2.261756  
1 1 1 -1  17  2  o 100.432 2.9849 101.915 5.9953  101.458 8.4382  102.382 8.5198  100.207 4.2104 100.657 4.2321 -0.4499283     5.969746  
1 1 1 -1  17  3  o 78.014  2.3260 61.133  3.6216  58.774  4.9316  63.895  5.3356  76.396  3.2277 79.633  3.3501 -3.237129      4.651998  
1 1 1 -1  17  4  o 78.389  2.3327 62.000  3.6571  61.815  5.1661  62.185  5.1777  78.271  3.3001 78.506  3.2976 -0.2348022     4.665332  
1 1 1 -1  17  5  f 59.602  1.7843 35.724  2.1264  34.979  2.9645  36.513  3.0517  58.964  2.5138 60.240  2.5330 -1.276463      3.568631  
1 1 1 -1  17  6  o 29.926  1.7982 8.9876  1.0763  8.9876  1.0763  ?       ?       29.926  1.7982 ?       ?      ?              ?         
1 1 1 -1  17  7  f 43.449  1.8464 18.883  1.5944  20.565  2.4260  17.604  2.1154  45.124  2.6881 41.773  2.5320 3.351391       3.692852  
1 1 1 -1  17  8  o 38.296  1.6424 14.799  1.2576  15.208  1.8007  14.409  1.7572  38.813  2.3198 37.779  2.3256 1.033859       3.284808  
1 1 1 -1  17  10 o 64.207  1.9471 41.910  2.4926  39.850  3.3679  44.404  3.7064  62.499  2.6944 65.915  2.8115 -3.416451      3.894120  
1 1 1 -1  17  11 o 49.055  1.5194 24.074  1.4766  21.895  1.9328  27.129  2.2886  46.453  2.0803 51.658  2.2152 -5.205162      3.038893  
1 1 1 -1  17  12 o 26.348  0.9196 6.9677  0.4814  7.2071  0.7285  6.7820  0.6415  26.739  1.3622 25.957  1.2357 0.7822323      1.839159  
1 1 1 -1  17  13 o 20.872  1.1102 0.0000  0.0000  ?       ?       4.3829  0.4634  ?       ?      20.872  1.1102 ?              ?         
1 1 1 -1  17  14 o 23.657  0.9899 5.5603  0.4628  6.9260  0.7069  4.5357  0.6123  26.162  1.3510 21.153  1.4472 5.008759       1.979833  
1 1 1 -1  17  15 o 8.6929  1.7872 0.9101  0.2985  -0.0809 0.8996  1.0327  0.3164  7.3189  3.2104 10.067  1.5716 -2.748007      3.574391  
1 1 1 -1  17  16 o 42.649  1.3521 18.782  1.1528  18.741  1.6551  18.820  1.6065  42.582  1.9435 42.716  1.8804 -0.1339264     2.704265  
1 1 1 -1  17  17 o 34.187  1.6634 12.045  1.1373  12.045  1.1373  ?       ?       34.187  1.6634 ?       ?      ?              ?         
1 1 1 -1  17  18 o 11.483  0.8668 1.3691  0.1950  1.6503  0.2729  1.0757  0.2788  12.737  1.0715 10.229  1.3628 2.507087       1.733585  
1 1 1 -1  17  19 o 2.7325  1.3052 -0.2523 0.1986  -0.2523 0.1986  ?       ?       2.7325  1.3052 ?       ?      ?              ?         
1 1 1 -1  17  20 o 17.610  3.1588 3.9355  1.0722  3.9355  1.0722  ?       ?       17.610  3.1588 ?       ?      ?              ?         
1 1 1 -1  17  21 o 12.634  1.1100 1.6488  0.2805  1.6488  0.2805  ?       ?       12.634  1.1100 ?       ?      ?              ?         
1 1 1 -1  17  22 o 20.163  1.5277 0.0000  0.0000  ?       ?       4.3833  0.6161  ?       ?      20.163  1.5277 ?              ?         
1 1 1 -1  17  23 o 12.088  1.3742 1.7690  0.2755  1.8806  0.3243  1.4796  0.5222  13.344  1.2153 10.832  2.4650 2.512468       2.748299  
1 1 1 -1  17  24 o 10.463  1.3411 1.1862  0.2806  1.1862  0.2806  ?       ?       10.463  1.3411 ?       ?      ?              ?         
1 1 1 -1  18  1  o 103.431 3.0896 107.843 6.3527  101.505 8.4440  116.109 9.6432  100.010 4.2216 106.852 4.5124 -6.841324      6.179278  
1 1 1 -1  18  2  o 121.318 3.6536 149.956 8.8249  142.148 11.823  159.779 13.261  117.857 5.0159 124.779 5.3137 -6.921837      7.307160  
1 1 1 -1  18  3  o 29.997  1.2979 8.9355  0.7705  8.4228  1.0077  9.6572  1.1957  28.977  1.7387 31.017  1.9274 -2.039797      2.595793  
1 1 1 -1  18  4  o 82.961  3.5504 70.418  5.8633  66.858  7.8500  74.910  8.8182  80.675  4.8652 85.248  5.1721 -4.572762      7.100745  
1 1 1 -1  18  5  o 58.354  1.7645 33.677  2.0310  30.522  2.6212  38.416  3.2126  55.025  2.3818 61.683  2.6041 -6.658554      3.529091  
1 1 1 -1  18  6  o 26.981  1.2241 0.0000  0.0000  ?       ?       7.2990  0.6605  ?       ?      26.981  1.2241 ?              ?         
1 1 1 -1  18  8  o 24.875  0.8851 6.1653  0.4345  6.4992  0.6789  5.9337  0.5655  25.434  1.3347 24.316  1.1628 1.117956       1.770168  
1 1 1 -1  18  9  f 17.333  1.0541 3.0147  0.3654  3.0147  0.3654  ?       ?       17.333  1.0541 ?       ?      ?              ?         
1 1 1 -1  18  10 o 38.715  1.2122 15.153  0.9374  15.235  1.3630  15.079  1.2913  38.805  1.7562 38.626  1.6715 0.1780853      2.424476  
1 1 1 -1  18  11 o 33.445  1.6349 10.401  0.9831  14.014  1.9661  9.1974  1.1351  36.817  2.6701 30.074  1.8873 6.743162       3.269775  
1 1 1 -1  18  12 o 31.871  1.6769 10.386  1.0544  8.2373  1.4256  12.981  1.5668  28.197  2.5279 35.545  2.2039 -7.348804      3.353763  
1 1 1 -1  18  13 o 29.973  0.9979 9.1041  0.5978  8.6817  0.8421  9.5331  0.8486  29.265  1.4388 30.682  1.3830 -1.417149      1.995709  
1 1 1 -1  18  15 o 18.377  1.0939 0.0000  0.0000  ?       ?       3.4155  0.4021  ?       ?      18.377  1.0939 ?              ?         
1 1 1 -1  18  16 o 28.547  0.9778 8.3254  0.5561  8.4161  0.8252  8.2500  0.7527  28.663  1.4394 28.431  1.3237 0.2320080      1.955558  
1 1 1 -1  18  18 o 10.787  1.0543 1.1858  0.2275  1.1858  0.2275  ?       ?       10.787  1.0543 ?       ?      ?              ?         
1 1 1 -1  18  19 o 11.553  0.8708 1.4065  0.1979  1.6209  0.2732  1.1697  0.2872  12.540  1.0892 10.565  1.3591 1.974849       1.741693  
1 1 1 -1  18  20 o 11.094  1.1839 1.2771  0.2627  1.2771  0.2627  ?       ?       11.094  1.1839 ?       ?      ?              ?         
1 1 1 -1  18  21 o 22.357  1.3103 4.8982  0.5493  8.1405  0.9980  3.4893  0.6579  27.030  1.8461 17.683  1.8601 9.347160       2.620693  
1 1 1 -1  18  22 f 14.240  0.8405 2.1172  0.2381  2.4434  0.3547  1.8497  0.3212  15.245  1.1633 13.235  1.2134 2.009323       1.680938  
1 1 1 -1  18  23 o 21.282  1.3886 4.9446  0.5911  4.9446  0.5911  ?       ?       21.282  1.3886 ?       ?      ?              ?         
1 1 1 -1  19  1  o 97.676  2.9307 97.030  5.7123  93.245  7.7687  101.485 8.4284  95.647  4.0611 99.705  4.2266 -4.058319      5.861497  
1 1 1 -1  19  2  o 31.347  1.0211 9.7807  0.6377  8.7879  0.8619  10.981  0.9479  29.602  1.4558 33.093  1.4321 -3.490461      2.042109  
1 1 1 -1  19  3  o 66.464  2.8023 0.0000  0.0000  ?       ?       44.741  3.7250  ?       ?      66.464  2.8023 ?              ?         
1 1 1 -1  19  4  o 30.738  1.3455 0.0000  0.0000  ?       ?       9.4799  0.8271  ?       ?      30.738  1.3455 ?              ?         
1 1 1 -1  19  5  o 16.812  3.0961 2.9722  1.0020  2.9722  1.0020  ?       ?       16.812  3.0961 ?       ?      ?              ?         
1 1 1 -1  19  6  o 49.100  1.4996 24.077  1.4603  22.066  1.9194  26.841  2.2502  46.715  2.0544 51.485  2.1853 -4.770267      2.999291  
1 1 1 -1  19  7  o 46.849  2.8492 0.0000  0.0000  ?       ?       22.485  2.6697  ?       ?      46.849  2.8492 ?              ?         
1 1 1 -1  19  8  o 32.180  2.5084 10.593  1.6144  10.593  1.6144  ?       ?       32.180  2.5084 ?       ?      ?              ?         
1 1 1 -1  19  9  o 26.738  0.9067 7.1713  0.4819  7.4678  0.7288  6.9409  0.6424  27.218  1.3388 26.258  1.2232 0.9603996      1.813411  
1 1 1 -1  19  10 o 19.432  0.7623 3.7950  0.2961  3.6284  0.4133  3.9706  0.4245  18.993  1.0881 19.871  1.0681 -0.8776722     1.524695  
1 1 1 -1  19  11 o 31.968  1.4248 0.0000  0.0000  ?       ?       10.353  0.9110  ?       ?      31.968  1.4248 ?              ?         
1 1 1 -1  19  12 o 36.339  1.1570 13.354  0.8342  14.231  1.2771  12.701  1.1018  37.341  1.7101 35.337  1.5590 2.004486       2.314022  
1 1 1 -1  19  13 o 26.589  0.9338 6.9897  0.4844  7.9639  0.7953  6.4151  0.6108  27.997  1.4203 25.181  1.2128 2.815617       1.867626  
1 1 1 -1  19  14 o 16.756  1.0398 2.8373  0.3485  2.8373  0.3485  ?       ?       16.756  1.0398 ?       ?      ?              ?         
1 1 1 -1  19  15 o 11.461  1.0117 1.3306  0.2319  1.3306  0.2319  ?       ?       11.461  1.0117 ?       ?      ?              ?         
1 1 1 -1  19  18 o 16.952  1.0434 2.7948  0.3169  2.5156  0.3662  3.6265  0.6320  15.576  1.1756 18.329  1.7241 -2.753798      2.086743  
1 1 1 -1  19  20 o 19.058  0.8722 3.7795  0.3277  4.0420  0.5147  3.6005  0.4251  19.544  1.3167 18.571  1.1444 0.9729443      1.744495  
1 1 1 -1  19  21 o 14.185  1.2168 2.4109  0.3011  2.8205  0.3794  1.7144  0.4947  16.382  1.1580 11.989  2.1404 4.393009       2.433553  
1 1 1 -1  19  22 o 26.848  1.2772 8.0179  0.6374  7.5017  0.7643  9.1974  1.1553  26.096  1.4644 27.599  2.0930 -1.503090      2.554469  
1 1 1 -1  19  23 o 9.0535  3.5462 1.6160  0.9326  1.6160  0.9326  ?       ?       9.0535  3.5462 ?       ?      ?              ?         
1 1 1 -1  20  1  o 27.356  0.8931 7.3284  0.4825  6.3929  0.6250  8.7077  0.7589  25.248  1.2377 29.463  1.2880 -4.215034      1.786279  
1 1 1 -1  20  2  o 84.912  2.5767 73.404  4.3443  68.531  5.7426  79.924  6.6427  81.730  3.5132 88.094  3.7702 -6.363655      5.153354  
1 1 1 -1  20  3  o 5.0298  1.6493 -0.1034 0.2715  -1.6112 0.9552  0.0291  0.2832  5.5899  2.7136 4.4698  1.8754 1.120069       3.298590  
1 1 1 -1  20  4  o 48.835  2.1741 23.609  2.0765  20.541  2.6221  28.770  3.4006  44.790  2.9271 52.881  3.2154 -8.090691      4.348131  
1 1 1 -1  20  5  o 40.346  1.6382 17.180  1.2675  13.619  1.9581  19.749  1.6629  36.496  2.6826 44.197  1.8812 -7.700886      3.276475  
1 1 1 -1  20  6  f 57.808  2.4701 0.0000  0.0000  ?       ?       34.169  2.8558  ?       ?      57.808  2.4701 ?              ?         
1 1 1 -1  20  7  o 16.170  0.7206 2.6190  0.2320  2.7045  0.3471  2.5499  0.3119  16.405  1.0578 15.935  0.9787 0.4703770      1.441129  
1 1 1 -1  20  8  o 51.967  2.0060 27.319  1.9148  26.229  2.2756  29.964  3.5442  50.599  2.2486 53.335  3.3226 -2.735607      4.011950  
1 1 1 -1  20  10 o 16.162  1.0726 0.0000  0.0000  ?       ?       2.6321  0.3467  ?       ?      16.162  1.0726 ?              ?         
1 1 1 -1  20  12 o 33.430  1.4876 0.0000  0.0000  ?       ?       11.400  0.9946  ?       ?      33.430  1.4876 ?              ?         
1 1 1 -1  20  13 o 26.304  1.2387 0.0000  0.0000  ?       ?       7.0321  0.6517  ?       ?      26.304  1.2387 ?              ?         
1 1 1 -1  20  14 o 8.3829  1.6757 0.0000  0.0000  ?       ?       0.7534  0.2710  ?       ?      8.3829  1.6757 ?              ?         
1 1 1 -1  20  15 o 13.926  1.2402 2.2556  0.2977  2.7140  0.3752  1.4756  0.4893  16.301  1.1507 11.551  2.1973 4.749488       2.480364  
1 1 1 -1  20  16 o 10.557  1.3893 0.0000  0.0000  ?       ?       1.1604  0.2934  ?       ?      10.557  1.3893 ?              ?         
1 1 1 -1  20  17 o 15.991  0.8141 2.6351  0.2594  2.9198  0.3866  2.4018  0.3499  16.770  1.1525 15.211  1.1501 1.559226       1.628226  
1 1 1 -1  20  18 o 8.7566  1.1402 0.8764  0.1895  1.2215  0.2644  0.5121  0.2717  10.818  1.2219 6.6954  1.9254 4.122514       2.280423  
1 1 1 -1  20  19 o 18.900  1.3792 3.8032  0.5213  3.8032  0.5213  ?       ?       18.900  1.3792 ?       ?      ?              ?         
1 1 1 -1  20  20 o 10.359  1.6983 1.8116  0.3949  0.0224  0.9447  2.1904  0.4347  6.5404  3.0309 14.177  1.5331 -7.636394      3.396580  
1 1 1 -1  20  21 o 9.2070  1.3543 0.9187  0.2494  0.9187  0.2494  ?       ?       9.2070  1.3543 ?       ?      ?              ?         
1 1 1 -1  20  22 o 16.639  0.8537 2.9786  0.2839  2.9683  0.3934  2.9898  0.4099  16.633  1.1827 16.646  1.2314 -0.1294327E-01 1.707330  
1 1 1 -1  21  1  o 23.259  0.8165 5.4452  0.3780  5.2579  0.5569  5.6052  0.5148  22.882  1.2169 23.636  1.0890 -0.7535076     1.633056  
1 1 1 -1  21  2  o 40.411  1.7198 0.0000  0.0000  ?       ?       16.478  1.3900  ?       ?      40.411  1.7198 ?              ?         
1 1 1 -1  21  3  o 30.840  1.0073 9.5861  0.6204  8.9840  0.8763  10.191  0.8784  29.862  1.4673 31.818  1.3803 -1.956673      2.014510  
1 1 1 -1  21  4  o 47.939  1.4680 23.319  1.4058  22.292  1.9303  24.478  2.0513  46.824  2.0612 49.055  2.0908 -2.231155      2.936008  
1 1 1 -1  21  5  o 49.721  1.8591 25.497  1.7437  25.543  3.0085  25.474  2.1397  49.497  3.0391 49.946  2.1420 -0.4496231     3.718117  
1 1 1 -1  21  7  o 26.622  0.9130 6.9772  0.4729  7.9336  0.7822  6.4260  0.5938  28.001  1.3967 25.244  1.1761 2.757328       1.825928  
1 1 1 -1  21  9  o 12.997  0.7149 1.6891  0.1846  1.5913  0.2450  1.8175  0.2809  12.568  0.9748 13.425  1.0460 -0.8563862     1.429849  
1 1 1 -1  21  10 o 3.6202  1.4436 0.0696  0.1570  0.0696  0.1570  ?       ?       3.6202  1.4436 ?       ?      ?              ?         
1 1 1 -1  21  12 o 29.629  1.3627 8.9936  0.7981  10.480  1.2505  7.9718  1.0367  31.618  1.9775 27.640  1.8754 3.977846       2.725395  
1 1 1 -1  21  13 o 15.232  0.7609 2.3463  0.2310  2.1792  0.3109  2.5522  0.3451  14.634  1.0622 15.830  1.0899 -1.195690      1.521873  
1 1 1 -1  21  14 o 34.078  1.5433 0.0000  0.0000  ?       ?       12.073  1.0519  ?       ?      34.078  1.5433 ?              ?         
1 1 1 -1  21  15 o 11.539  1.2416 0.0000  0.0000  ?       ?       1.3825  0.2865  ?       ?      11.539  1.2416 ?              ?         
1 1 1 -1  21  16 o 13.672  1.0909 1.9337  0.2983  1.9337  0.2983  ?       ?       13.672  1.0909 ?       ?      ?              ?         
1 1 1 -1  21  17 o 18.043  1.6765 3.2887  0.4567  4.8044  1.1618  3.0117  0.4967  19.308  3.0086 16.778  1.4801 2.529734       3.352941  
1 1 1 -1  21  19 o 7.6573  1.2513 0.6963  0.1867  0.7772  0.2421  0.5777  0.2933  8.3584  1.5032 6.9561  2.0008 1.402275       2.502556  
1 1 1 -1  21  20 f 12.765  1.2491 1.9791  0.2608  2.1478  0.3085  1.5571  0.4880  14.307  1.0781 11.223  2.2536 3.084272       2.498234  
1 1 1 -1  21  21 o 17.110  0.8844 3.1662  0.3024  3.1307  0.4340  3.1998  0.4216  16.989  1.2774 17.231  1.2235 -0.2420769     1.768789  
1 1 1 -1  22  1  o 35.481  1.1130 12.722  0.7893  12.379  1.1242  13.056  1.1084  35.002  1.6060 35.960  1.5412 -0.9579353     2.225905  
1 1 1 -1  22  2  o 21.396  1.0447 0.0000  0.0000  ?       ?       4.6007  0.4470  ?       ?      21.396  1.0447 ?              ?         
1 1 1 -1  22  3  o 36.192  1.1486 13.074  0.8251  11.685  1.0890  14.946  1.2643  33.974  1.6027 38.411  1.6458 -4.437420      2.297242  
1 1 1 -1  22  4  o 19.722  0.7617 3.7931  0.2920  4.4190  0.4859  3.4393  0.3654  20.947  1.1599 18.498  0.9876 2.449257       1.523383  
1 1 1 -1  22  5  o 43.200  1.8619 0.0000  0.0000  ?       ?       19.076  1.6087  ?       ?      43.200  1.8619 ?              ?         
1 1 1 -1  22  6  o 12.302  0.7129 1.5243  0.1743  1.5293  0.2338  1.5181  0.2615  12.330  0.9480 12.275  1.0651 0.5479240E-01  1.425824  
1 1 1 -1  22  7  f 20.173  1.4981 0.0000  0.0000  ?       ?       4.1404  0.6044  ?       ?      20.173  1.4981 ?              ?         
1 1 1 -1  22  8  o 18.898  0.9578 3.6443  0.3599  3.9670  0.4994  3.2957  0.5190  19.791  1.2617 18.005  1.4413 1.786568       1.915507  
1 1 1 -1  22  9  o 10.956  0.9324 1.0776  0.1770  0.9536  0.2002  1.5224  0.3792  9.7154  1.0301 12.196  1.5545 -2.480872      1.864867  
1 1 1 -1  22  10 f 6.4787  1.3643 0.4443  0.1712  0.4443  0.1712  ?       ?       6.4787  1.3643 ?       ?      ?              ?         
1 1 1 -1  22  11 o 41.077  1.8272 0.0000  0.0000  ?       ?       17.684  1.5011  ?       ?      41.077  1.8272 ?              ?         
1 1 1 -1  22  12 o 24.729  0.9231 6.1038  0.4408  6.9735  0.7442  5.6338  0.5471  25.980  1.4323 23.479  1.1650 2.500357       1.846251  
1 1 1 -1  22  13 o 16.784  1.0750 0.0000  0.0000  ?       ?       2.8812  0.3609  ?       ?      16.784  1.0750 ?              ?         
1 1 1 -1  22  14 o 5.0081  1.6939 -0.2141 0.3305  -1.0609 1.0012  -0.1105 0.3501  5.7420  2.7845 4.2742  1.9295 1.467778       3.387715  
1 1 1 -1  22  15 o 9.5638  1.7380 1.3421  0.2899  0.2683  0.9246  1.4591  0.3053  7.3086  3.2273 11.819  1.2914 -4.510377      3.476085  
1 1 1 -1  22  16 o 13.426  0.8606 1.8145  0.2206  2.7520  0.3482  1.1857  0.2851  16.280  1.0693 10.572  1.3486 5.708676       1.721107  
1 1 1 -1  22  18 o 12.299  3.7716 2.5551  1.0157  2.5551  1.0157  ?       ?       12.299  3.7716 ?       ?      ?              ?         
1 1 1 -1  22  19 o 14.059  0.8533 2.0966  0.2398  2.0639  0.3323  2.1322  0.3463  13.956  1.1906 14.163  1.2226 -0.2074537     1.706571  
1 1 1 -1  22  20 o 14.138  1.1839 2.1462  0.3348  2.1462  0.3348  ?       ?       14.138  1.1839 ?       ?      ?              ?         
1 1 1 -1  23  1  o 38.992  1.6760 0.0000  0.0000  ?       ?       15.442  1.3070  ?       ?      38.992  1.6760 ?              ?         
1 1 1 -1  23  2  o 22.275  1.0682 0.0000  0.0000  ?       ?       4.9978  0.4759  ?       ?      22.275  1.0682 ?              ?         
1 1 1 -1  23  3  o 15.934  0.8320 2.2314  0.2381  1.8701  0.2734  3.3651  0.4843  13.630  1.0030 18.238  1.3277 -4.608339      1.663991  
1 1 1 -1  23  4  o 11.171  1.4647 0.0000  0.0000  ?       ?       1.2667  0.3272  ?       ?      11.171  1.4647 ?              ?         
1 1 1 -1  23  5  o 27.970  1.2444 8.0165  0.6959  8.2776  0.9907  7.7621  0.9778  28.427  1.7426 27.514  1.7769 0.9124641      2.488816  
1 1 1 -1  23  6  o 20.168  1.0462 0.0000  0.0000  ?       ?       4.1044  0.4220  ?       ?      20.168  1.0462 ?              ?         
1 1 1 -1  23  7  o 23.767  1.5960 0.0000  0.0000  ?       ?       5.7887  0.7586  ?       ?      23.767  1.5960 ?              ?         
1 1 1 -1  23  8  o 9.2126  0.7957 0.7648  0.1370  0.6051  0.1622  1.1623  0.2559  7.7307  1.0493 10.694  1.1964 -2.963723      1.591396  
1 1 1 -1  23  9  o 4.5638  1.1677 0.1203  0.1382  0.0096  0.1692  0.3417  0.2394  3.3801  1.4354 5.7476  1.8423 -2.367521      2.335488  
1 1 1 -1  23  10 o 35.470  1.4379 13.527  0.9926  13.954  1.2812  12.884  1.5700  36.459  1.7570 34.482  2.2765 1.976147       2.875712  
1 1 1 -1  23  11 o 15.604  1.8883 2.2789  0.3929  3.5442  1.1392  2.1081  0.4186  16.952  3.4795 14.255  1.4681 2.697368       3.776571  
1 1 1 -1  23  12 o 19.787  0.8006 4.0054  0.3139  4.3016  0.4837  3.7900  0.4126  20.382  1.1866 19.191  1.0750 1.191498       1.601120  
1 1 1 -1  23  13 o 7.8504  0.8137 0.2256  0.1659  -0.4301 0.1963  1.8640  0.3103  2.3093  1.1429 13.391  1.1586 -11.08212      1.627441  
1 1 1 -1  23  14 o 6.5281  1.9302 0.0000  0.0000  ?       ?       0.4865  0.2693  ?       ?      6.5281  1.9302 ?              ?         
1 1 1 -1  23  15 o 9.0305  1.0160 0.7753  0.1676  0.4733  0.2035  1.4124  0.2956  6.4909  1.5803 11.570  1.2774 -5.079153      2.032018  
1 1 1 -1  23  16 o 14.865  1.1908 2.3285  0.3540  2.3285  0.3540  ?       ?       14.865  1.1908 ?       ?      ?              ?         
1 1 1 -1  23  17 o 4.8788  1.0323 0.0712  0.1756  0.6022  0.2290  -0.6870 0.2736  7.2137  1.6262 2.5439  1.2719 4.669843       2.064549  
1 1 1 -1  23  18 o 11.350  1.2066 1.3832  0.2739  1.3832  0.2739  ?       ?       11.350  1.2066 ?       ?      ?              ?         
1 1 1 -1  23  19 o 3.5380  1.7438 0.0000  0.0000  ?       ?       -0.7202 0.4453  ?       ?      3.5380  1.7438 ?              ?         
1 1 1 -1  24  1  o 13.160  0.6779 1.6944  0.1759  2.0898  0.2774  1.4285  0.2274  14.407  0.9628 11.912  0.9547 2.495035       1.355853  
1 1 1 -1  24  2  o 4.8972  1.7195 0.0000  0.0000  ?       ?       0.2185  0.2091  ?       ?      4.8972  1.7195 ?              ?         
1 1 1 -1  24  3  o 17.878  0.7064 3.2245  0.2522  3.0058  0.3559  3.4451  0.3574  17.264  1.0306 18.492  0.9665 -1.227840      1.412889  
1 1 1 -1  24  4  o 9.4821  1.0504 0.9084  0.1992  0.9084  0.1992  ?       ?       9.4821  1.0504 ?       ?      ?              ?         
1 1 1 -1  24  5  o 34.043  1.1086 11.879  0.7541  11.302  1.0652  12.459  1.0678  33.195  1.6045 34.891  1.5301 -1.696678      2.217125  
1 1 1 -1  24  6  o 6.6457  1.0518 0.5323  0.1400  0.6993  0.1727  0.2127  0.2389  8.3092  1.0392 4.9823  1.8290 3.326899       2.103638  
1 1 1 -1  24  7  o 7.0566  2.0377 -0.1925 0.3148  1.2868  0.9673  -0.3678 0.3330  10.488  3.6968 3.6252  1.7156 6.862808       4.075487  
1 1 1 -1  24  8  o 16.452  0.7445 2.7294  0.2424  2.9297  0.3755  2.5864  0.3174  16.949  1.1079 15.955  0.9947 0.9939823      1.488904  
1 1 1 -1  24  9  o 5.0930  1.8447 0.0000  0.0000  ?       ?       0.2365  0.2423  ?       ?      5.0930  1.8447 ?              ?         
1 1 1 -1  24  10 o 5.3080  1.8635 0.0000  0.0000  ?       ?       0.2826  0.2456  ?       ?      5.3080  1.8635 ?              ?         
1 1 1 -1  24  11 o 6.3942  1.5367 0.4525  0.1944  0.4525  0.1944  ?       ?       6.3942  1.5367 ?       ?      ?              ?         
1 1 1 -1  24  12 o 9.6544  1.0327 1.0583  0.1808  1.4051  0.2464  0.6538  0.2661  11.678  1.0549 7.6303  1.7756 4.048065       2.065301  
1 1 1 -1  24  13 o 18.432  1.1197 0.0000  0.0000  ?       ?       3.5401  0.4128  ?       ?      18.432  1.1197 ?              ?         
1 1 1 -1  24  14 o 2.7701  1.3586 0.0000  0.0000  ?       ?       -0.4569 0.2561  ?       ?      2.7701  1.3586 ?              ?         
1 1 1 -1  24  15 o 13.624  0.8282 1.9405  0.2248  2.1817  0.3339  1.7407  0.3040  14.399  1.1596 12.848  1.1828 1.550473       1.656470  
1 1 1 -1  24  16 o 7.6311  1.3022 0.7933  0.2094  0.9932  0.2494  0.3155  0.3856  9.6155  1.2967 5.6468  2.2587 3.968676       2.604468  
1 1 1 -1  24  17 o 7.2612  3.3425 0.7763  1.1247  0.7763  1.1247  ?       ?       7.2612  3.3425 ?       ?      ?              ?         
1 1 1 -1  25  1  o 17.927  0.9969 0.0000  0.0000  ?       ?       3.2447  0.3574  ?       ?      17.927  0.9969 ?              ?         
1 1 1 -1  25  2  o 30.472  1.5911 9.6989  0.9612  8.0759  1.3110  11.585  1.4135  27.650  2.3707 33.294  2.1227 -5.643820      3.182202  
1 1 1 -1  25  3  o 9.5327  1.6184 1.3387  0.3520  -0.7210 0.8971  1.7136  0.3827  6.1371  2.8785 12.928  1.4802 -6.791274      3.236764  
1 1 1 -1  25  4  o 16.312  0.7401 2.6453  0.2357  2.9443  0.3847  2.4656  0.2982  17.016  1.1305 15.608  0.9553 1.407689       1.480105  
1 1 1 -1  25  5  o 4.1975  1.6625 0.0000  0.0000  ?       ?       0.1092  0.2069  ?       ?      4.1975  1.6625 ?              ?         
1 1 1 -1  25  6  o 20.145  1.4822 0.0000  0.0000  ?       ?       4.2025  0.5972  ?       ?      20.145  1.4822 ?              ?         
1 1 1 -1  25  7  o 12.909  0.7139 1.6923  0.1835  1.6558  0.2474  1.7371  0.2738  12.763  0.9692 13.055  1.0484 -0.2918739     1.427756  
1 1 1 -1  25  8  o 9.1924  1.0827 0.8689  0.1990  0.8689  0.1990  ?       ?       9.1924  1.0827 ?       ?      ?              ?         
1 1 1 -1  25  10 o 16.642  1.1575 2.8686  0.3853  2.8686  0.3853  ?       ?       16.642  1.1575 ?       ?      ?              ?         
1 1 1 -1  25  12 o 7.4344  1.8936 0.0000  0.0000  ?       ?       0.6433  0.2824  ?       ?      7.4344  1.8936 ?              ?         
1 1 1 -1  25  13 o 9.1249  1.2612 0.9310  0.2020  0.9117  0.2368  0.9827  0.3872  9.2647  1.2779 8.9852  2.1748 0.2794209      2.522454  
1 1 1 -1  25  14 o 19.472  0.8777 3.7199  0.3230  5.1801  0.5865  3.0844  0.3869  21.876  1.3404 17.067  1.1335 4.809517       1.755468  
1 1 1 -1  25  15 o 4.1847  1.7996 0.0000  0.0000  ?       ?       0.0588  0.2719  ?       ?      4.1847  1.7996 ?              ?         
1 1 1 -1  25  16 o 9.2184  1.2719 0.9223  0.2345  0.9223  0.2345  ?       ?       9.2184  1.2719 ?       ?      ?              ?         
1 1 1 -1  26  1  o 29.602  1.3198 0.0000  0.0000  ?       ?       8.9741  0.7814  ?       ?      29.602  1.3198 ?              ?         
1 1 1 -1  26  2  o 14.688  0.7181 2.1173  0.2068  2.5834  0.3356  1.8323  0.2625  15.937  1.0529 13.438  0.9767 2.499643       1.436165  
1 1 1 -1  26  3  o 7.6677  1.0631 0.5987  0.1630  0.5987  0.1630  ?       ?       7.6677  1.0631 ?       ?      ?              ?         
1 1 1 -1  26  5  o 17.355  0.9836 0.0000  0.0000  ?       ?       3.0703  0.3414  ?       ?      17.355  0.9836 ?              ?         
1 1 1 -1  26  6  o 11.137  1.2730 1.5944  0.2367  2.0343  0.2945  0.7914  0.3979  14.069  1.0468 8.2063  2.3208 5.862266       2.545955  
1 1 1 -1  26  7  o 7.4055  1.6343 0.0000  0.0000  ?       ?       0.6109  0.2356  ?       ?      7.4055  1.6343 ?              ?         
1 1 1 -1  26  9  o 22.477  1.1214 5.3557  0.4988  6.3421  0.7752  4.6584  0.6517  24.189  1.6023 20.764  1.5694 3.425474       2.242814  
1 1 1 -1  26  10 o 9.9281  0.8932 1.0481  0.1704  1.0746  0.2155  1.0037  0.2786  10.174  1.0591 9.6826  1.4385 0.4910831      1.786326  
1 1 1 -1  26  11 o 12.081  1.0776 1.5235  0.2604  1.5235  0.2604  ?       ?       12.081  1.0776 ?       ?      ?              ?         
1 1 1 -1  26  12 o 9.9206  1.1662 1.0391  0.2314  1.0391  0.2314  ?       ?       9.9206  1.1662 ?       ?      ?              ?         
1 1 1 -1  26  13 o 16.524  0.8467 2.8539  0.2777  3.2386  0.4253  2.5679  0.3668  17.466  1.2175 15.582  1.1768 1.883579       1.693317  
1 1 1 -1  26  14 f 7.4504  2.1863 0.4060  0.3438  2.1081  1.0787  0.2135  0.3627  9.8078  3.8194 5.0931  2.1289 4.714699       4.372637  
1 1 1 -1  27  1  o 29.339  1.3277 0.0000  0.0000  ?       ?       8.8693  0.7791  ?       ?      29.339  1.3277 ?              ?         
1 1 1 -1  27  2  o 19.032  1.0115 0.0000  0.0000  ?       ?       3.6988  0.3850  ?       ?      19.032  1.0115 ?              ?         
1 1 1 -1  27  3  o 9.1508  1.6715 1.2689  0.2458  -0.2473 1.0262  1.3612  0.2531  6.8083  3.1565 11.493  1.1011 -4.685034      3.343074  
1 1 1 -1  27  4  o 14.512  0.7135 2.1623  0.2070  2.2453  0.2994  2.0863  0.2864  14.777  1.0132 14.248  1.0050 0.5295620      1.427091  
1 1 1 -1  27  5  o 6.9824  1.2101 0.4258  0.1579  0.2620  0.1827  0.9076  0.3134  4.9690  1.6114 8.9958  1.8057 -4.026815      2.420177  
1 1 1 -1  27  6  o 5.3552  0.9188 0.2321  0.1524  0.6578  0.1979  -0.3887 0.2390  7.9367  1.2468 2.7737  1.3499 5.163018       1.837569  
1 1 1 -1  27  7  o 3.0871  1.4458 0.0000  0.0000  ?       ?       -0.1863 0.2233  ?       ?      3.0871  1.4458 ?              ?         
1 1 1 -1  27  8  o 14.657  1.0210 2.2256  0.2993  2.2256  0.2993  ?       ?       14.657  1.0210 ?       ?      ?              ?         
1 1 1 -1  27  10 o 11.759  1.8754 0.0000  0.0000  ?       ?       1.5781  0.4411  ?       ?      11.759  1.8754 ?              ?         
1 1 1 -1  27  11 o 10.390  2.0026 1.6468  0.3965  1.2650  1.0666  1.7080  0.4271  8.5056  3.6074 12.274  1.7400 -3.767909      4.005121  
1 1 1 -1  27  12 o 5.2420  1.1695 0.1819  0.1537  -0.0394 0.1863  0.6535  0.2719  3.1794  1.4225 7.3047  1.8568 -4.125231      2.339007  
1 1 1 -1  27  13 o 11.488  1.3492 0.0000  0.0000  ?       ?       1.4498  0.3100  ?       ?      11.488  1.3492 ?              ?         
1 1 1 -1  28  1  o 13.346  0.9748 1.8306  0.2602  1.8306  0.2602  ?       ?       13.346  0.9748 ?       ?      ?              ?         
1 1 1 -1  28  2  o 12.030  1.0880 0.0000  0.0000  ?       ?       1.4945  0.2618  ?       ?      12.030  1.0880 ?              ?         
1 1 1 -1  28  3  o 8.0262  1.0195 0.7291  0.1588  1.2771  0.2310  0.2375  0.2188  11.135  1.0372 4.9172  1.7555 6.217997       2.039009  
1 1 1 -1  28  4  o 16.035  0.7303 2.6604  0.2342  2.6596  0.3306  2.6612  0.3318  16.033  1.0310 16.036  1.0347 -0.2685547E-02 1.460617  
1 1 1 -1  28  5  o 14.787  1.4565 0.0000  0.0000  ?       ?       2.3421  0.4307  ?       ?      14.787  1.4565 ?              ?         
1 1 1 -1  28  6  o 7.5064  1.3321 0.4521  0.1792  0.2668  0.2005  1.1852  0.3989  4.9923  1.6883 10.020  2.0609 -5.028211      2.664157  
1 1 1 -1  28  7  o 6.5158  1.7860 0.4753  0.3676  -1.2239 1.0432  0.7161  0.3927  5.4617  2.6900 7.5698  2.3501 -2.108151      3.572000  
1 1 1 -1  28  8  o 12.036  1.1232 0.0000  0.0000  ?       ?       1.5245  0.2704  ?       ?      12.036  1.1232 ?              ?         
1 1 1 -1  28  9  o 7.3669  1.3465 0.5998  0.1910  0.5998  0.1910  ?       ?       7.3669  1.3465 ?       ?      ?              ?         
1 1 1 -1  28  10 o 6.4087  1.4483 0.4711  0.1813  0.4711  0.1813  ?       ?       6.4087  1.4483 ?       ?      ?              ?         
1 1 1 -1  28  11 o 6.5637  1.9427 0.0000  0.0000  ?       ?       0.5354  0.2727  ?       ?      6.5637  1.9427 ?              ?         
1 1 1 -1  29  1  o 8.6846  2.1387 0.0000  0.0000  ?       ?       0.8988  0.3695  ?       ?      8.6846  2.1387 ?              ?         
1 1 1 -1  29  2  o 5.3983  1.8240 -0.1833 0.3290  0.0318  1.0044  -0.2091 0.3482  6.8373  3.1519 3.9592  1.8368 2.878167       3.648043  
1 1 1 -1  29  3  f 12.967  1.0507 0.0000  0.0000  ?       ?       1.7480  0.2725  ?       ?      12.967  1.0507 ?              ?         
1 1 1 -1  29  4  f 15.619  1.1542 2.5622  0.3606  2.5622  0.3606  ?       ?       15.619  1.1542 ?       ?      ?              ?         
1 1 1 -1  29  5  o 3.4114  1.6602 0.0000  0.0000  ?       ?       -0.5217 0.3614  ?       ?      3.4114  1.6602 ?              ?         
1 1 1 -1  29  6  o 8.5798  0.9939 0.8211  0.1628  1.0245  0.2320  0.6239  0.2284  9.8040  1.1830 7.3555  1.5973 2.448514       1.987715  
1 1 1 -1  29  7  o 12.672  0.7690 1.6609  0.1930  1.5262  0.2524  1.8506  0.2994  12.085  1.0443 13.259  1.1292 -1.174354      1.538059  
1 1 1 -1  29  8  o 3.7254  1.6330 0.0000  0.0000  ?       ?       0.0125  0.2324  ?       ?      3.7254  1.6330 ?              ?         
1 1 1 -1  29  9  o 11.455  0.8767 1.4047  0.1972  1.8021  0.2941  1.0803  0.2658  12.984  1.1327 9.9268  1.3386 3.057268       1.753498  
1 1 1 -1  30  1  f 13.272  0.7071 1.7084  0.1812  1.3612  0.2241  2.3659  0.3083  11.460  0.9775 15.084  1.0220 -3.623973      1.414219  
1 1 1 -1  30  2  o 6.9566  3.1824 0.2639  1.0020  0.2639  1.0020  ?       ?       6.9566  3.1824 ?       ?      ?              ?         
1 1 1 -1  30  3  o 9.4997  1.1790 0.0000  0.0000  ?       ?       0.9610  0.2240  ?       ?      9.4997  1.1790 ?              ?         
1 1 1 -1  30  4  o 2.9763  1.3953 0.0000  0.0000  ?       ?       -0.1733 0.2098  ?       ?      2.9763  1.3953 ?              ?         
1 1 1 -1  30  5  o 4.2806  1.6945 0.0000  0.0000  ?       ?       0.1559  0.2149  ?       ?      4.2806  1.6945 ?              ?         
1 1 1 -1  30  6  o 10.414  0.9262 1.1839  0.1887  1.1973  0.2446  1.1642  0.2967  10.581  1.1559 10.247  1.4475 0.3341923      1.852372  
1 1 1 -1  31  1  o 5.3058  1.2301 0.1779  0.1515  0.0168  0.1763  0.6332  0.2963  3.3745  1.4500 7.2371  1.9874 -3.862643      2.460151  
1 1 1 -1  31  2  o 6.3289  1.0020 0.4710  0.1685  0.9109  0.2224  -0.1216 0.2582  9.1926  1.2098 3.4652  1.5976 5.727424       2.004011  
1 1 1 -1  31  3  o 4.8771  1.1456 -0.0172 0.1618  -0.3217 0.1948  0.6605  0.2905  2.4565  1.1998 7.2977  1.9519 -4.841220      2.291133  
1 1 1 -1  31  4  o 2.5948  0.9074 -0.3625 0.1519  -0.2725 0.1750  -0.6383 0.3062  2.3737  1.1552 2.8159  1.3997 -0.4421415     1.814813  
1 1 1 0   -32 2  o 5.4891  1.2382 0.3226  0.1450  0.4786  0.2609  0.2528  0.1744  6.2344  1.9115 4.7438  1.5745 1.490604       2.476473  
1 1 1 0   -32 3  o 11.860  0.9214 1.5719  0.2097  1.1424  0.3043  1.9605  0.2895  10.111  1.5049 13.608  1.0636 -3.497243      1.842827  
1 1 1 0   -32 4  o 10.734  0.9606 1.2894  0.1902  0.8487  0.2638  1.7661  0.2744  8.5596  1.6004 12.909  1.0628 -4.349681      1.921132  
1 1 1 0   -32 5  o 9.6831  0.8875 0.8609  0.1569  1.4700  0.3094  0.6502  0.1820  11.583  1.3356 7.7832  1.1692 3.799761       1.775088  
1 1 1 0   -32 6  o 12.842  0.8891 1.7087  0.2185  1.1400  0.2823  2.5591  0.3452  10.179  1.3866 15.504  1.1133 -5.325149      1.778283  
1 1 1 0   -32 7  o 9.0230  0.8862 0.8794  0.1524  0.8705  0.2554  0.8842  0.1900  8.8846  1.4375 9.1615  1.0369 -0.2769203     1.772457  
1 1 1 0   -32 8  o 4.2728  1.1292 0.1188  0.1289  0.3292  0.2268  0.0184  0.1567  5.3489  1.7954 3.1967  1.3700 2.152249       2.258382  
1 1 1 0   -32 9  o 9.4273  0.9702 0.9944  0.1686  0.6362  0.2338  1.3828  0.2435  7.4040  1.6233 11.451  1.0632 -4.046590      1.940472  
1 1 1 0   -32 10 o 4.2095  1.1678 0.1408  0.1384  0.2121  0.2335  0.1021  0.1718  4.6619  1.7856 3.7570  1.5057 0.9048979      2.335685  
1 1 1 0   -32 11 o 13.620  1.0979 0.0000  0.0000  ?       ?       1.9718  0.2991  ?       ?      13.620  1.0979 ?              ?         
1 1 1 0   -32 12 o 12.402  0.8605 1.6024  0.2085  1.2118  0.2705  2.1743  0.3273  10.553  1.2817 14.250  1.1485 -3.696995      1.720936  
1 1 1 0   -32 13 o 10.782  0.8783 1.2634  0.1843  0.9326  0.2554  1.6224  0.2662  9.2001  1.3882 12.365  1.0763 -3.164464      1.756553  
1 1 1 0   -32 14 o 5.5670  1.0277 0.0365  0.1615  0.8988  0.2854  -0.3696 0.1959  8.7584  1.6898 2.3755  1.1701 6.382840       2.055385  
1 1 1 0   -32 15 o 6.5741  1.2138 0.5118  0.1597  0.5555  0.2474  0.4805  0.2091  6.7690  1.7968 6.3791  1.6323 0.3899837      2.427524  
1 1 1 0   -31 1  o 15.267  0.9066 2.5001  0.2739  2.0968  0.3854  2.9117  0.3894  13.938  1.3826 16.596  1.1730 -2.658259      1.813143  
1 1 1 0   -31 2  f 11.532  1.0459 0.0000  0.0000  ?       ?       1.3985  0.2412  ?       ?      11.532  1.0459 ?              ?         
1 1 1 0   -31 3  o 17.612  1.0547 3.2629  0.3715  3.2629  0.3715  ?       ?       17.612  1.0547 ?       ?      ?              ?         
1 1 1 0   -31 4  o 6.6401  0.9864 0.4134  0.1333  0.8796  0.2287  0.1737  0.1640  9.0777  1.2599 4.2026  1.5181 4.875036       1.972791  
1 1 1 0   -31 6  o 5.1230  1.7102 0.2880  0.2058  0.2880  0.2058  ?       ?       5.1230  1.7102 ?       ?      ?              ?         
1 1 1 0   -31 10 o 4.5775  1.6396 0.2112  0.1910  0.2112  0.1910  ?       ?       4.5775  1.6396 ?       ?      ?              ?         
1 1 1 0   -31 11 o 6.5025  2.3345 0.5012  0.3873  0.5012  0.3873  ?       ?       6.5025  2.3345 ?       ?      ?              ?         
1 1 1 0   -31 12 o 10.059  1.1046 1.0627  0.2222  1.0627  0.2222  ?       ?       10.059  1.1046 ?       ?      ?              ?         
1 1 1 0   -31 13 o 9.8049  1.1158 1.0149  0.2188  1.0149  0.2188  ?       ?       9.8049  1.1158 ?       ?      ?              ?         
1 1 1 0   -31 14 o 3.9388  1.1113 0.1161  0.1329  0.0772  0.1975  0.1483  0.1796  3.7984  1.5783 4.0792  1.5650 -0.2808082     2.222672  
1 1 1 0   -31 16 o 5.1168  1.7255 0.0000  0.0000  ?       ?       0.2895  0.2095  ?       ?      5.1168  1.7255 ?              ?         
1 1 1 0   -31 17 o 3.5032  1.0323 -0.1008 0.1461  -0.4300 0.2069  0.2267  0.2063  2.3654  1.1713 4.6410  1.7002 -2.275699      2.064584  
1 1 1 0   -31 18 o 4.4317  1.1074 0.1144  0.1454  -0.1239 0.1945  0.4157  0.2187  2.9612  1.3734 5.9022  1.7376 -2.940994      2.214861  
1 1 1 0   -30 1  o 15.452  1.0563 0.0000  0.0000  ?       ?       2.4885  0.3265  ?       ?      15.452  1.0563 ?              ?         
1 1 1 0   -30 2  o 14.819  0.7421 2.2374  0.2167  2.0187  0.2790  2.5701  0.3441  13.952  0.9999 15.686  1.0968 -1.733825      1.484164  
1 1 1 0   -30 3  o 6.2110  1.7234 0.4412  0.2215  0.4412  0.2215  ?       ?       6.2110  1.7234 ?       ?      ?              ?         
1 1 1 0   -30 4  o 5.0884  1.5456 0.0000  0.0000  ?       ?       0.2852  0.1711  ?       ?      5.0884  1.5456 ?              ?         
1 1 1 0   -30 5  o 8.6475  0.7962 0.7686  0.1350  0.8370  0.2166  0.7252  0.1727  8.9289  1.2127 8.3661  1.0319 0.5628204      1.592313  
1 1 1 0   -30 6  f 15.916  0.7292 2.5674  0.2291  2.2835  0.2965  2.9884  0.3611  14.865  0.9973 16.968  1.0641 -2.102296      1.458396  
1 1 1 0   -30 7  o 3.8455  1.8355 -0.3944 0.3910  -0.3944 0.3910  ?       ?       3.8455  1.8355 ?       ?      ?              ?         
1 1 1 0   -30 8  o 11.696  1.9467 1.2668  0.3718  0.9222  0.4088  2.9149  0.8939  8.6917  2.3111 14.701  3.1332 -6.009213      3.893376  
1 1 1 0   -30 9  o 5.3530  1.7322 -0.0330 0.3506  0.0052  0.3926  -0.1834 0.7798  4.7754  2.1066 5.9306  2.7503 -1.155205      3.464386  
1 1 1 0   -30 10 o 6.9868  1.7689 0.5920  0.3565  0.8439  0.4029  -0.3176 0.7656  8.2995  2.3315 5.6741  2.6609 2.625459       3.537848  
1 1 1 0   -30 11 o 6.0713  1.7846 0.3083  0.3357  0.4044  0.3771  -0.0592 0.7373  6.1481  2.2908 5.9945  2.7371 0.1535749      3.569291  
1 1 1 0   -30 12 o 5.6021  1.7700 -0.3479 0.3339  -0.6342 0.3739  0.7794  0.7419  3.3451  1.6409 7.8590  3.1368 -4.513885      3.540088  
1 1 1 0   -30 13 o 4.4584  1.9901 -0.0413 0.3628  -0.0413 0.3628  ?       ?       4.4584  1.9901 ?       ?      ?              ?         
1 1 1 0   -30 14 o 8.1076  1.7569 0.9192  0.3191  1.0464  0.3540  0.3676  0.7371  9.4701  1.9360 6.7452  2.9324 2.724864       3.513861  
1 1 1 0   -30 15 o 6.5985  1.4602 0.3800  0.3445  1.0432  0.3926  -1.8387 0.7180  9.2862  2.1538 3.9108  1.9724 5.375371       2.920439  
1 1 1 0   -30 17 o 4.2211  1.8961 -0.0515 0.3340  -0.0515 0.3340  ?       ?       4.2211  1.8961 ?       ?      ?              ?         
1 1 1 0   -30 18 o 2.7210  0.9260 -0.3611 0.1529  -0.5986 0.2109  -0.0982 0.2219  2.1561  1.0849 3.2859  1.5009 -1.129797      1.851934  
1 1 1 0   -30 20 o 9.5865  1.4347 0.0000  0.0000  ?       ?       1.0187  0.2751  ?       ?      9.5865  1.4347 ?              ?         
1 1 1 0   -30 21 o 5.1920  1.2194 0.2955  0.1765  0.5043  0.2237  -0.0494 0.2875  6.5088  1.6998 3.8752  1.7489 2.633522       2.438856  
1 1 1 0   -29 1  o 18.116  1.0459 3.3996  0.3789  3.3996  0.3789  ?       ?       18.116  1.0459 ?       ?      ?              ?         
1 1 1 0   -29 3  o 20.149  0.7806 3.7591  0.2916  3.1115  0.3427  5.4558  0.5548  17.406  0.9845 22.893  1.2116 -5.487724      1.561164  
1 1 1 0   -29 4  o 8.5332  0.7753 0.7453  0.1316  0.8142  0.1988  0.6916  0.1756  8.8753  1.1202 8.1911  1.0721 0.6842632      1.550510  
1 1 1 0   -29 6  o 15.810  1.0047 2.5693  0.3177  2.5693  0.3177  ?       ?       15.810  1.0047 ?       ?      ?              ?         
1 1 1 0   -29 7  o 2.4313  1.1792 -0.2878 0.1797  -0.2878 0.1797  ?       ?       2.4313  1.1792 ?       ?      ?              ?         
1 1 1 0   -29 9  o 8.8200  1.0934 0.8038  0.1929  0.8038  0.1929  ?       ?       8.8200  1.0934 ?       ?      ?              ?         
1 1 1 0   -29 10 o 2.0291  1.0146 -0.4918 0.1771  -0.4918 0.1771  ?       ?       2.0291  1.0146 ?       ?      ?              ?         
1 1 1 0   -29 11 o 22.788  1.7328 5.6096  0.7898  5.6096  0.7898  ?       ?       22.788  1.7328 ?       ?      ?              ?         
1 1 1 0   -29 12 o 7.8956  1.1860 0.6473  0.1873  0.6473  0.1873  ?       ?       7.8956  1.1860 ?       ?      ?              ?         
1 1 1 0   -29 13 o 10.378  1.0320 1.1107  0.2142  1.1107  0.2142  ?       ?       10.378  1.0320 ?       ?      ?              ?         
1 1 1 0   -29 15 o 16.278  0.7122 2.7147  0.2299  2.5613  0.3025  2.9245  0.3536  15.763  0.9594 16.792  1.0530 -1.029176      1.424485  
1 1 1 0   -29 16 o 10.260  0.7363 1.0268  0.1463  0.7653  0.1842  1.4735  0.2408  8.5837  1.0731 11.937  1.0085 -3.353117      1.472609  
1 1 1 0   -29 17 o 4.5376  1.0425 0.1832  0.1288  0.3792  0.1762  -0.0418 0.1888  5.8210  1.5031 3.2543  1.4449 2.566729       2.084983  
1 1 1 0   -29 18 o 3.8470  1.0829 0.0509  0.1352  -0.0940 0.1836  0.2222  0.1997  3.0058  1.3705 4.6882  1.6770 -1.682402      2.165736  
1 1 1 0   -29 19 o 6.6093  1.5576 0.4940  0.2028  0.4940  0.2028  ?       ?       6.6093  1.5576 ?       ?      ?              ?         
1 1 1 0   -29 20 o 5.0783  1.1064 0.2362  0.1619  0.5373  0.2138  -0.1687 0.2479  6.8520  1.5894 3.3045  1.5395 3.547473       2.212804  
1 1 1 0   -29 21 f 9.9106  1.1579 1.0410  0.2295  1.0410  0.2295  ?       ?       9.9106  1.1579 ?       ?      ?              ?         
1 1 1 0   -29 22 o 3.2952  1.5130 -0.1107 0.2288  -0.1107 0.2288  ?       ?       3.2952  1.5130 ?       ?      ?              ?         
1 1 1 0   -29 23 o 6.9543  2.8968 0.0000  0.0000  ?       ?       0.6696  0.6680  ?       ?      6.9543  2.8968 ?              ?         
1 1 1 0   -28 1  o 14.519  0.8059 2.2014  0.2317  2.0153  0.3426  2.3582  0.3146  13.907  1.2319 15.132  1.0394 -1.224833      1.611849  
1 1 1 0   -28 2  o 21.347  1.0030 4.6295  0.4192  4.0242  0.5306  5.6346  0.6838  19.602  1.3535 23.092  1.4805 -3.490408      2.005933  
1 1 1 0   -28 3  o 2.8812  0.9480 -0.1943 0.1223  -0.0148 0.2165  -0.2784 0.1482  3.6401  1.5860 2.1222  1.0389 1.517897       1.895979  
1 1 1 0   -28 4  o 4.9790  1.7289 0.2473  0.2109  0.2473  0.2109  ?       ?       4.9790  1.7289 ?       ?      ?              ?         
1 1 1 0   -28 5  o 15.087  0.9330 2.3198  0.2815  2.3198  0.2815  ?       ?       15.087  0.9330 ?       ?      ?              ?         
1 1 1 0   -28 8  o 18.340  0.9813 3.4299  0.3599  3.4299  0.3599  ?       ?       18.340  0.9813 ?       ?      ?              ?         
1 1 1 0   -28 9  o 5.1862  0.9195 0.3017  0.1061  0.1067  0.1677  0.4316  0.1369  3.8781  1.5068 6.4942  1.0544 -2.616024      1.839088  
1 1 1 0   -28 10 o 19.642  0.9803 3.9407  0.3851  3.9407  0.3851  ?       ?       19.642  0.9803 ?       ?      ?              ?         
1 1 1 0   -28 11 o 4.6191  1.3407 -0.0126 0.1287  0.4482  0.4099  -0.0630 0.1355  6.5779  2.3976 2.6603  1.2007 3.917630       2.681462  
1 1 1 0   -28 12 o 5.2855  0.9754 0.2752  0.1079  0.4677  0.1729  0.1524  0.1381  6.5767  1.3606 3.9943  1.3978 2.582428       1.950702  
1 1 1 0   -28 13 f 5.3668  0.8788 0.3139  0.1110  0.0300  0.1641  0.5533  0.1507  3.3949  1.4262 7.3387  1.0270 -3.943784      1.757519  
1 1 1 0   -28 14 f 4.6478  1.5715 0.2210  0.1738  0.2210  0.1738  ?       ?       4.6478  1.5715 ?       ?      ?              ?         
1 1 1 0   -28 15 o 9.6878  0.7390 0.9661  0.1415  0.7788  0.1942  1.1778  0.2065  8.6675  1.1201 10.708  0.9642 -2.040748      1.477948  
1 1 1 0   -28 16 o 4.1716  1.5131 0.0000  0.0000  ?       ?       0.1593  0.1631  ?       ?      4.1716  1.5131 ?              ?         
1 1 1 0   -28 17 o 9.3534  1.0432 0.9029  0.1952  0.9029  0.1952  ?       ?       9.3534  1.0432 ?       ?      ?              ?         
1 1 1 0   -28 18 o 8.2976  0.8950 0.7375  0.1427  0.8915  0.2039  0.5897  0.1997  9.2574  1.1011 7.3378  1.4113 1.919580       1.790050  
1 1 1 0   -28 19 o 4.0224  1.7455 0.0124  0.2603  0.0124  0.2603  ?       ?       4.0224  1.7455 ?       ?      ?              ?         
1 1 1 0   -28 20 o 8.7088  1.1678 0.8411  0.1987  0.9778  0.2908  0.7212  0.2722  9.4906  1.5319 7.9271  1.7631 1.563564       2.335629  
1 1 1 0   -28 21 o 4.4477  1.2035 -0.1511 0.2105  0.4625  0.2867  -0.8697 0.3102  6.2829  2.0163 2.6124  1.3145 3.670536       2.406968  
1 1 1 0   -28 22 o 6.2862  1.3345 0.3912  0.2225  -0.0359 0.3088  0.8520  0.3208  4.1139  1.8362 8.4586  1.9369 -4.344708      2.668972  
1 1 1 0   -28 24 o 10.873  1.5964 0.0000  0.0000  ?       ?       1.3421  0.3471  ?       ?      10.873  1.5964 ?              ?         
1 1 1 0   -28 25 o 3.1648  1.5426 0.0000  0.0000  ?       ?       -0.4496 0.3161  ?       ?      3.1648  1.5426 ?              ?         
1 1 1 0   -27 1  o 13.922  0.9446 0.0000  0.0000  ?       ?       1.9669  0.2630  ?       ?      13.922  0.9446 ?              ?         
1 1 1 0   -27 3  o 16.679  0.6845 2.7750  0.2261  2.4800  0.2956  3.1911  0.3511  15.635  0.9452 17.724  0.9904 -2.088311      1.369038  
1 1 1 0   -27 4  o 6.4814  0.9122 0.3927  0.1147  0.7214  0.1935  0.2145  0.1425  8.4051  1.1508 4.5577  1.4155 3.847388       1.824319  
1 1 1 0   -27 5  o 10.540  1.0072 1.1287  0.2123  1.1287  0.2123  ?       ?       10.540  1.0072 ?       ?      ?              ?         
1 1 1 0   -27 6  o 11.449  0.6676 1.3281  0.1528  1.2780  0.2134  1.3809  0.2189  11.226  0.9505 11.671  0.9377 -0.4452076     1.335149  
1 1 1 0   -27 9  o 14.450  0.8893 2.1141  0.2570  2.1141  0.2570  ?       ?       14.450  0.8893 ?       ?      ?              ?         
1 1 1 0   -27 10 o 13.902  0.8617 1.9555  0.2396  1.9555  0.2396  ?       ?       13.902  0.8617 ?       ?      ?              ?         
1 1 1 0   -27 14 o 24.856  0.8352 6.3048  0.4133  6.0943  0.5548  6.5672  0.6195  24.414  1.1363 25.298  1.2244 -0.8849106     1.670368  
1 1 1 0   -27 16 o 13.399  0.8625 1.8286  0.2311  1.8286  0.2311  ?       ?       13.399  0.8625 ?       ?      ?              ?         
1 1 1 0   -27 17 f 4.5797  1.0689 0.2045  0.1165  0.1266  0.1574  0.2987  0.1732  3.9155  1.4758 5.2439  1.5468 -1.328440      2.137872  
1 1 1 0   -27 19 o 12.106  0.7188 1.5160  0.1726  1.7044  0.2416  1.3197  0.2467  12.904  0.9364 11.308  1.0908 1.595430       1.437537  
1 1 1 0   -27 20 o 5.0280  1.7954 0.0000  0.0000  ?       ?       0.2554  0.2288  ?       ?      5.0280  1.7954 ?              ?         
1 1 1 0   -27 21 o 6.9492  1.1660 0.5392  0.1585  0.4995  0.2084  0.5934  0.2439  6.6711  1.5838 7.2273  1.7117 -0.5561376     2.331998  
1 1 1 0   -27 22 o 7.4536  1.8303 0.0000  0.0000  ?       ?       0.6453  0.2712  ?       ?      7.4536  1.8303 ?              ?         
1 1 1 0   -27 23 o 8.2539  1.1394 0.8189  0.1782  1.0483  0.2340  0.5025  0.2749  9.9788  1.1725 6.5290  1.9541 3.449804       2.278882  
1 1 1 0   -27 24 o 7.6027  1.2958 0.6769  0.1909  0.6307  0.2428  0.7516  0.3087  7.3525  1.6864 7.8528  1.9678 -0.5003753     2.591597  
1 1 1 0   -27 26 o 2.9761  1.5075 -1.3514 0.4513  -1.3514 0.4513  ?       ?       2.9761  1.5075 ?       ?      ?              ?         
1 1 1 0   -26 1  f 30.105  1.3388 9.2772  0.8061  9.2772  0.8061  ?       ?       30.105  1.3388 ?       ?      ?              ?         
1 1 1 0   -26 3  o 27.918  1.2460 7.9338  0.6957  7.9338  0.6957  ?       ?       27.918  1.2460 ?       ?      ?              ?         
1 1 1 0   -26 4  o 11.495  0.9354 1.3339  0.2150  1.3339  0.2150  ?       ?       11.495  0.9354 ?       ?      ?              ?         
1 1 1 0   -26 6  o 22.317  0.8018 4.9246  0.3472  4.5769  0.4345  5.5386  0.5775  21.281  1.0210 23.353  1.2365 -2.071787      1.603509  
1 1 1 0   -26 7  o 20.890  1.4944 4.4631  0.6244  4.4631  0.6244  ?       ?       20.890  1.4944 ?       ?      ?              ?         
1 1 1 0   -26 8  o 8.7571  1.7915 0.2898  0.2896  0.0211  0.3130  1.8887  0.7634  4.5840  1.9495 12.930  3.0062 -8.346231      3.583006  
1 1 1 0   -26 9  o 17.872  1.6617 3.7580  0.5125  4.8133  0.6660  2.2251  0.8027  21.672  1.5365 14.072  2.9469 7.600318       3.323436  
1 1 1 0   -26 10 o 4.0551  2.0405 0.0000  0.0000  ?       ?       -2.1114 0.7396  ?       ?      4.0551  2.0405 ?              ?         
1 1 1 0   -26 12 o 6.3955  1.7922 0.2626  0.2721  0.2320  0.2991  0.4103  0.6559  5.3717  2.0315 7.4193  2.9531 -2.047539      3.584422  
1 1 1 0   -26 13 o 6.9090  1.5950 0.5386  0.2806  0.7438  0.3106  -0.3700 0.6537  8.2697  1.9143 5.5483  2.5517 2.721398       3.189927  
1 1 1 0   -26 14 o 13.556  1.4121 1.9401  0.3138  1.9153  0.3588  2.0210  0.6473  13.667  1.3126 13.445  2.5006 0.2220087      2.824128  
1 1 1 0   -26 15 o 24.451  1.6298 6.2308  0.7970  6.2308  0.7970  ?       ?       24.451  1.6298 ?       ?      ?              ?         
1 1 1 0   -26 16 o 13.869  0.8192 1.9910  0.2207  1.8475  0.3495  2.0860  0.2846  13.409  1.3032 14.329  0.9929 -0.9199009     1.638364  
1 1 1 0   -26 17 o 15.615  0.8728 2.4697  0.2726  2.4697  0.2726  ?       ?       15.615  0.8728 ?       ?      ?              ?         
1 1 1 0   -26 18 o 20.963  1.0054 4.4896  0.4215  4.4896  0.4215  ?       ?       20.963  1.0054 ?       ?      ?              ?         
1 1 1 0   -26 19 o 12.883  0.8758 1.6925  0.2257  1.6925  0.2257  ?       ?       12.883  0.8758 ?       ?      ?              ?         
1 1 1 0   -26 20 o 14.596  0.7287 2.2396  0.2082  2.5193  0.2802  1.8949  0.3110  15.689  0.8930 13.504  1.1516 2.184699       1.457332  
1 1 1 0   -26 22 o 4.8480  1.2559 0.2184  0.1557  0.1799  0.1973  0.2820  0.2534  4.4437  1.6568 5.2523  1.8879 -0.8085690     2.511788  
1 1 1 0   -26 23 o 6.3896  1.2554 0.3871  0.1691  0.2004  0.2062  0.7705  0.2955  4.5995  1.6981 8.1797  1.8494 -3.580249      2.510734  
1 1 1 0   -26 24 o 2.2494  1.1328 -0.6764 0.2318  -0.6764 0.2318  ?       ?       2.2494  1.1328 ?       ?      ?              ?         
1 1 1 0   -26 27 o 2.9859  1.0253 -0.4454 0.2035  -0.1631 0.2419  -1.1282 0.3762  3.2296  1.5109 2.7422  1.3864 0.4874463      2.050601  
1 1 1 0   -25 1  o 20.945  0.7802 4.4149  0.3238  4.2814  0.4271  4.5953  0.4966  20.588  1.0374 21.301  1.1657 -0.7133884     1.560485  
1 1 1 0   -25 2  o 5.7872  0.9414 0.3728  0.1078  0.2337  0.1774  0.4544  0.1358  4.8632  1.5877 6.7113  1.0121 -1.848099      1.882841  
1 1 1 0   -25 3  o 9.8503  0.7558 0.9697  0.1394  0.5636  0.1847  1.5069  0.2124  7.4618  1.2376 12.239  0.8679 -4.777020      1.511528  
1 1 1 0   -25 4  o 38.536  1.6699 15.179  1.2870  15.179  1.2870  ?       ?       38.536  1.6699 ?       ?      ?              ?         
1 1 1 0   -25 6  o 3.7412  0.8997 -0.0178 0.1000  0.3080  0.1676  -0.1981 0.1247  5.4178  1.4976 2.0645  0.9974 3.353341       1.799319  
1 1 1 0   -25 7  o 21.501  1.0005 4.6599  0.4302  4.6599  0.4302  ?       ?       21.501  1.0005 ?       ?      ?              ?         
1 1 1 0   -25 8  o 17.321  0.8893 3.0189  0.3081  3.0189  0.3081  ?       ?       17.321  0.8893 ?       ?      ?              ?         
1 1 1 0   -25 9  o 18.784  0.6822 3.5454  0.2550  3.4704  0.3420  3.6391  0.3825  18.567  0.9211 19.000  1.0065 -0.4335423     1.364362  
1 1 1 0   -25 10 o 20.009  0.7062 3.9621  0.2769  3.6959  0.3526  4.3901  0.4470  19.160  0.9202 20.857  1.0717 -1.697138      1.412499  
1 1 1 0   -25 12 o 15.235  0.6221 2.3381  0.1895  2.3702  0.2659  2.3049  0.2701  15.343  0.8664 15.127  0.8929 0.2160835      1.244157  
1 1 1 0   -25 13 o 14.470  0.6413 2.0767  0.1825  1.9374  0.2344  2.2911  0.2908  13.871  0.8449 15.069  0.9650 -1.197395      1.282617  
1 1 1 0   -25 14 o 27.496  1.2111 7.6715  0.6660  7.6715  0.6660  ?       ?       27.496  1.2111 ?       ?      ?              ?         
1 1 1 0   -25 15 o 26.215  0.8539 6.9908  0.4466  7.0566  0.6127  6.9162  0.6524  26.363  1.1621 26.068  1.2513 0.2948036      1.707736  
1 1 1 0   -25 16 o 3.2119  1.3460 0.0205  0.1456  0.0205  0.1456  ?       ?       3.2119  1.3460 ?       ?      ?              ?         
1 1 1 0   -25 17 o 21.004  0.7313 4.4528  0.3037  4.2974  0.3977  4.6701  0.4705  20.589  0.9659 21.420  1.0982 -0.8316593     1.462529  
1 1 1 0   -25 18 f 11.328  0.8903 1.2997  0.2017  1.2997  0.2017  ?       ?       11.328  0.8903 ?       ?      ?              ?         
1 1 1 0   -25 19 o 15.397  0.6891 2.3672  0.2077  2.2217  0.2644  2.6017  0.3357  14.808  0.8927 15.985  1.0501 -1.176546      1.378244  
1 1 1 0   -25 20 o 6.5956  1.3844 0.4682  0.1768  0.4682  0.1768  ?       ?       6.5956  1.3844 ?       ?      ?              ?         
1 1 1 0   -25 21 o 6.5829  1.5288 0.1533  0.1724  0.0373  0.1824  1.1247  0.5278  3.5880  1.5052 9.5779  2.6614 -5.989941      3.057558  
1 1 1 0   -25 22 o 8.6738  1.2507 1.2502  0.2166  1.5501  0.2387  -0.1478 0.5154  12.284  0.9715 5.0632  2.3051 7.221230       2.501497  
1 1 1 0   -25 23 o 3.9088  1.2687 -0.1753 0.2288  0.0504  0.2520  -1.2320 0.5453  4.1419  1.7550 3.6757  1.8327 0.4662032      2.537476  
1 1 1 0   -25 24 o 7.4024  1.2996 0.6494  0.1963  0.8084  0.2639  0.4527  0.2936  8.5208  1.6073 6.2840  2.0426 2.236784       2.599196  
1 1 1 0   -25 25 o 3.3789  1.6237 0.0000  0.0000  ?       ?       -0.3818 0.3192  ?       ?      3.3789  1.6237 ?              ?         
1 1 1 0   -24 2  o 17.412  0.9241 3.0491  0.3218  3.0491  0.3218  ?       ?       17.412  0.9241 ?       ?      ?              ?         
1 1 1 0   -24 3  o 20.898  0.9364 4.1993  0.3757  5.2038  0.6508  3.6975  0.4600  22.658  1.4362 19.138  1.2019 3.520199       1.872754  
1 1 1 0   -24 4  o 56.569  2.5539 34.675  2.8849  33.595  3.9500  35.910  4.2235  55.708  3.5453 57.430  3.6771 -1.722305      5.107842  
1 1 1 0   -24 5  o 39.021  1.6937 15.793  1.3216  15.603  1.8516  15.990  1.8871  38.787  2.3869 39.255  2.4036 -0.4684792     3.387398  
1 1 1 0   -24 6  o 38.235  1.6556 15.123  1.2650  14.724  1.7467  15.563  1.8346  37.720  2.3153 38.751  2.3672 -1.030323      3.311261  
1 1 1 0   -24 7  o 22.543  0.9859 5.0978  0.4419  4.7149  0.5876  5.5967  0.6706  21.584  1.3611 23.502  1.4267 -1.918177      1.971828  
1 1 1 0   -24 8  o 12.529  0.6688 1.5729  0.1653  1.6160  0.2574  1.5426  0.2157  12.670  1.0157 12.389  0.8703 0.2801161      1.337557  
1 1 1 0   -24 9  f 14.271  0.7032 2.0330  0.1983  2.1549  0.3088  1.9476  0.2586  14.626  1.0558 13.916  0.9290 0.7100220      1.406334  
1 1 1 0   -24 10 o 8.3832  0.6734 0.5964  0.1027  1.0157  0.2041  0.4542  0.1188  10.044  1.0161 6.7222  0.8839 3.321943       1.346763  
1 1 1 0   -24 11 o 30.173  1.3013 9.2705  0.7829  8.8101  1.0585  9.8266  1.1634  29.364  1.8024 30.983  1.8774 -1.619749      2.602582  
1 1 1 0   -24 12 o 18.115  0.8236 3.2966  0.2965  3.4571  0.4489  3.1723  0.3950  18.496  1.2135 17.733  1.1138 0.7637348      1.647111  
1 1 1 0   -24 13 o 12.558  0.6670 1.5873  0.1666  1.5966  0.2491  1.5797  0.2241  12.587  0.9896 12.529  0.8944 0.5817127E-01  1.333922  
1 1 1 0   -24 14 o 15.235  0.7361 2.1483  0.2110  2.9343  0.3869  1.8153  0.2518  17.043  1.1350 13.426  0.9377 3.616381       1.472206  
1 1 1 0   -24 15 o 5.5625  0.8754 0.2476  0.1096  0.6370  0.1828  0.0293  0.1369  7.9366  1.1517 3.1884  1.3187 4.748261       1.750867  
1 1 1 0   -24 16 o 14.101  0.7158 2.0080  0.2016  2.0105  0.2925  2.0057  0.2783  14.106  1.0369 14.096  0.9870 0.1018333E-01  1.431577  
1 1 1 0   -24 17 o 20.829  0.9378 4.3136  0.3839  4.9730  0.6161  3.8952  0.4908  22.079  1.3953 19.578  1.2534 2.501444       1.875564  
1 1 1 0   -24 18 o 15.873  0.8132 2.5586  0.2580  2.4244  0.3599  2.7003  0.3699  15.442  1.1654 16.304  1.1344 -0.8620758     1.626362  
1 1 1 0   -24 19 o 22.777  0.9088 5.1926  0.3831  5.0030  0.4579  5.6346  0.6992  22.196  1.0316 23.359  1.4965 -1.163263      1.817651  
1 1 1 0   -24 20 o 7.8308  1.1738 0.6269  0.1838  0.6269  0.1838  ?       ?       7.8308  1.1738 ?       ?      ?              ?         
1 1 1 0   -24 21 o 8.7771  1.1475 0.7878  0.2014  0.7878  0.2014  ?       ?       8.7771  1.1475 ?       ?      ?              ?         
1 1 1 0   -24 22 o 6.7248  1.0320 0.5717  0.1493  0.8420  0.1879  0.1086  0.2460  9.0587  1.0372 4.3910  1.7844 4.667729       2.063956  
1 1 1 0   -24 23 o 4.7851  1.2416 0.1633  0.1515  0.0664  0.1836  0.3708  0.2685  3.7338  1.5333 5.8365  1.9534 -2.102731      2.483299  
1 1 1 0   -24 25 o 7.4396  1.2618 0.6113  0.1763  0.5678  0.2139  0.7034  0.3113  7.1369  1.5421 7.7423  1.9976 -0.6053882     2.523614  
1 1 1 0   -24 26 o 7.1859  1.1492 0.6716  0.1867  0.9937  0.2341  0.1080  0.3096  9.7171  1.2046 4.6547  1.9573 5.062479       2.298300  
1 1 1 0   -24 27 o 3.3760  1.5164 -0.0621 0.2136  -0.0621 0.2136  ?       ?       3.3760  1.5164 ?       ?      ?              ?         
1 1 1 0   -24 28 f 3.7209  1.1971 -0.1731 0.2180  0.1061  0.2380  -1.6281 0.5435  4.1906  1.7364 3.2511  1.6484 0.9394546      2.394237  
1 1 1 0   -24 29 o 5.3856  1.4501 0.3332  0.2244  0.4445  0.2482  -0.1648 0.5251  6.0327  1.8676 4.7386  2.2189 1.294115       2.900195  
1 1 1 0   -23 1  o 22.431  1.0599 5.0611  0.4755  5.0611  0.4755  ?       ?       22.431  1.0599 ?       ?      ?              ?         
1 1 1 0   -23 2  o 19.561  0.7040 3.7724  0.2705  3.4868  0.3462  4.2202  0.4335  18.634  0.9290 20.487  1.0580 -1.853497      1.407944  
1 1 1 0   -23 4  o 53.033  2.2660 28.816  2.4035  28.816  2.4035  ?       ?       53.033  2.2660 ?       ?      ?              ?         
1 1 1 0   -23 5  o 11.706  0.8397 0.0000  0.0000  ?       ?       1.3748  0.1966  ?       ?      11.706  0.8397 ?              ?         
1 1 1 0   -23 6  o 6.3974  0.9030 0.0000  0.0000  ?       ?       0.4109  0.1155  ?       ?      6.3974  0.9030 ?              ?         
1 1 1 0   -23 7  o 18.866  0.9086 3.5733  0.3428  3.5733  0.3428  ?       ?       18.866  0.9086 ?       ?      ?              ?         
1 1 1 0   -23 8  o 22.828  1.0421 5.2381  0.4758  5.2381  0.4758  ?       ?       22.828  1.0421 ?       ?      ?              ?         
1 1 1 0   -23 9  o 29.485  0.9343 8.7407  0.5501  9.4127  0.8017  8.1427  0.7562  30.554  1.3119 28.415  1.3307 2.139265       1.868623  
1 1 1 0   -23 10 o 14.836  0.7980 2.2077  0.2368  2.2077  0.2368  ?       ?       14.836  0.7980 ?       ?      ?              ?         
1 1 1 0   -23 11 o 16.444  1.1172 2.7213  0.3674  2.7213  0.3674  ?       ?       16.444  1.1172 ?       ?      ?              ?         
1 1 1 0   -23 12 o 19.402  0.9097 3.7823  0.3530  3.7823  0.3530  ?       ?       19.402  0.9097 ?       ?      ?              ?         
1 1 1 0   -23 13 o 5.0084  0.8773 0.2566  0.0896  0.3640  0.1330  0.1675  0.1211  5.9073  1.1672 4.1095  1.3100 1.797840       1.754549  
1 1 1 0   -23 14 o 22.113  0.7373 4.9179  0.3239  4.8651  0.4324  4.9853  0.4888  21.987  0.9832 22.240  1.0990 -0.2524910     1.474682  
1 1 1 0   -23 15 o 16.389  0.6049 2.7036  0.1976  2.7552  0.2701  2.6440  0.2898  16.561  0.8154 16.216  0.8937 0.3451519      1.209767  
1 1 1 0   -23 16 o 7.7964  0.9407 0.0000  0.0000  ?       ?       0.6121  0.1467  ?       ?      7.7964  0.9407 ?              ?         
1 1 1 0   -23 17 o 10.438  0.7884 1.0950  0.1646  1.0950  0.1646  ?       ?       10.438  0.7884 ?       ?      ?              ?         
1 1 1 0   -23 18 o 18.164  0.6812 3.2529  0.2444  4.0452  0.3776  2.6815  0.3207  20.028  0.9428 16.300  0.9836 3.727655       1.362452  
1 1 1 0   -23 19 o 18.002  0.6872 3.2714  0.2432  3.2653  0.3162  3.2802  0.3807  17.998  0.8784 18.007  1.0570 -0.8909225E-02 1.374369  
1 1 1 0   -23 20 o 3.3813  1.0313 -0.0192 0.1243  -0.0519 0.1586  0.0329  0.2001  2.9912  1.3268 3.7715  1.5792 -0.7802901     2.062555  
1 1 1 0   -23 22 o 13.494  1.2159 0.0000  0.0000  ?       ?       1.8645  0.3282  ?       ?      13.494  1.2159 ?              ?         
1 1 1 0   -23 23 o 19.484  0.9713 3.6394  0.3454  4.7366  0.6685  3.2398  0.4034  21.211  1.5758 17.757  1.1359 3.453402       1.942546  
1 1 1 0   -23 24 o 6.4135  1.4425 0.4094  0.2450  -0.0037 0.3572  0.7759  0.3365  4.6248  2.0259 8.2023  2.0539 -3.577528      2.884936  
1 1 1 0   -23 25 o 5.6165  1.6032 0.2312  0.2792  0.3038  0.3940  0.1580  0.3957  5.8815  2.3045 5.3515  2.2294 0.5300398      3.206436  
1 1 1 0   -23 26 o 8.4407  1.3748 0.7574  0.2321  0.7574  0.2321  ?       ?       8.4407  1.3748 ?       ?      ?              ?         
1 1 1 0   -23 27 o 3.2004  1.0895 -0.3002 0.1904  -0.1403 0.2130  -0.9343 0.4242  3.1243  1.4445 3.2766  1.6313 -0.1523602     2.178934  
1 1 1 0   -23 28 o 5.8945  2.1438 0.0000  0.0000  ?       ?       0.3848  0.3276  ?       ?      5.8945  2.1438 ?              ?         
1 1 1 0   -23 29 o 14.939  1.1930 2.3708  0.3564  2.3708  0.3564  ?       ?       14.939  1.1930 ?       ?      ?              ?         
1 1 1 0   -23 30 o 6.3668  2.2336 0.0000  0.0000  ?       ?       0.5182  0.3528  ?       ?      6.3668  2.2336 ?              ?         
1 1 1 0   -22 1  o 34.619  1.4915 12.088  1.0327  12.088  1.0327  ?       ?       34.619  1.4915 ?       ?      ?              ?         
1 1 1 0   -22 2  o 10.585  0.9251 1.1240  0.1958  1.1240  0.1958  ?       ?       10.585  0.9251 ?       ?      ?              ?         
1 1 1 0   -22 3  o 22.770  0.7906 5.1787  0.3586  5.8902  0.5272  4.5663  0.4891  24.220  1.0884 21.320  1.1470 2.899691       1.581213  
1 1 1 0   -22 4  o 47.499  1.4389 22.870  1.3668  23.280  1.9459  22.471  1.9202  47.920  2.0304 47.077  2.0394 0.8425484      2.877730  
1 1 1 0   -22 5  o 60.597  1.8324 37.336  2.2125  39.684  3.3059  35.431  2.9777  62.283  2.6540 58.912  2.5273 3.370522       3.664787  
1 1 1 0   -22 6  o 27.123  0.8797 7.3803  0.4765  7.9597  0.6886  6.8480  0.6601  28.145  1.2234 26.101  1.2644 2.043753       1.759405  
1 1 1 0   -22 7  o 32.112  1.0032 10.356  0.6414  10.140  0.8630  10.622  0.9586  31.748  1.3591 32.476  1.4758 -0.7279663     2.006335  
1 1 1 0   -22 8  o 34.534  1.4699 12.013  1.0153  12.013  1.0153  ?       ?       34.534  1.4699 ?       ?      ?              ?         
1 1 1 0   -22 9  o 22.957  0.7522 5.2916  0.3443  5.2959  0.4685  5.2866  0.5076  22.971  1.0197 22.943  1.1062 0.2767563E-01  1.504475  
1 1 1 0   -22 10 o 16.524  0.6164 2.7395  0.2033  2.7560  0.2787  2.7206  0.2971  16.579  0.8403 16.469  0.9021 0.1100616      1.232852  
1 1 1 0   -22 11 o 14.030  1.0230 1.9766  0.2871  1.9766  0.2871  ?       ?       14.030  1.0230 ?       ?      ?              ?         
1 1 1 0   -22 12 o 13.614  0.5582 1.8556  0.1515  2.0690  0.2188  1.6590  0.2100  14.366  0.7615 12.862  0.8163 1.504279       1.116356  
1 1 1 0   -22 13 o 30.368  0.9366 9.3015  0.5687  9.4545  0.7999  9.1452  0.8087  30.624  1.3061 30.112  1.3428 0.5118713      1.873191  
1 1 1 0   -22 14 o 16.760  0.8083 2.8180  0.2709  2.8180  0.2709  ?       ?       16.760  0.8083 ?       ?      ?              ?         
1 1 1 0   -22 15 o 28.874  1.2393 8.4099  0.7157  8.4099  0.7157  ?       ?       28.874  1.2393 ?       ?      ?              ?         
1 1 1 0   -22 16 o 8.4382  0.6179 0.7160  0.1034  0.7193  0.1376  0.7119  0.1566  8.4627  0.8129 8.4136  0.9306 0.4916000E-01  1.235702  
1 1 1 0   -22 17 o 14.149  0.7712 2.0100  0.2182  2.0100  0.2182  ?       ?       14.149  0.7712 ?       ?      ?              ?         
1 1 1 0   -22 18 o 20.040  0.6963 4.0521  0.2785  4.3649  0.3944  3.7411  0.3933  20.818  0.9473 19.262  1.0208 1.555902       1.392625  
1 1 1 0   -22 19 o 7.6454  1.2607 0.0000  0.0000  ?       ?       0.5921  0.1928  ?       ?      7.6454  1.2607 ?              ?         
1 1 1 0   -22 20 f 7.2316  0.9640 0.6222  0.1304  0.8765  0.1702  0.2606  0.2029  9.3242  0.9126 5.1390  1.6983 4.185238       1.927921  
1 1 1 0   -22 22 o 21.375  0.7518 4.6505  0.3209  4.8613  0.4494  4.4312  0.4583  21.881  1.0269 20.868  1.0982 1.012964       1.503520  
1 1 1 0   -22 23 o 8.1866  1.2002 0.6858  0.1965  0.6858  0.1965  ?       ?       8.1866  1.2002 ?       ?      ?              ?         
1 1 1 0   -22 24 o 4.0631  1.6069 0.1067  0.1931  0.1067  0.1931  ?       ?       4.0631  1.6069 ?       ?      ?              ?         
1 1 1 0   -22 25 o 4.8181  1.9197 0.0000  0.0000  ?       ?       0.1662  0.2774  ?       ?      4.8181  1.9197 ?              ?         
1 1 1 0   -22 26 o 10.577  0.9287 1.1003  0.1859  0.9682  0.2239  1.3934  0.3336  9.6681  1.1581 11.485  1.4522 -1.817153      1.857427  
1 1 1 0   -22 27 o 5.0296  2.0487 0.0000  0.0000  ?       ?       0.1788  0.3250  ?       ?      5.0296  2.0487 ?              ?         
1 1 1 0   -22 28 o 12.565  2.5371 1.9823  0.6153  1.9823  0.6153  ?       ?       12.565  2.5371 ?       ?      ?              ?         
1 1 1 0   -22 29 o 5.8683  1.7548 0.2222  0.3665  -0.0474 0.5215  0.4851  0.5151  5.1465  2.3366 6.5900  2.6188 -1.443475      3.509676  
1 1 1 0   -22 30 o 12.676  1.7768 1.8233  0.4268  3.0238  0.7546  1.2586  0.5176  15.609  2.4172 9.7428  2.6049 5.865959       3.553635  
1 1 1 0   -22 31 o 3.4688  1.1311 -0.1729 0.1951  0.0393  0.2284  -0.7453 0.3751  3.8096  1.6439 3.1280  1.5541 0.6816456      2.262187  
1 1 1 0   -21 1  o 29.940  1.3076 9.0062  0.7830  9.0062  0.7830  ?       ?       29.940  1.3076 ?       ?      ?              ?         
1 1 1 0   -21 3  o 51.881  1.5660 26.821  1.6070  30.032  2.5089  24.587  2.0926  54.448  2.3040 49.314  2.1217 5.134304       3.132051  
1 1 1 0   -21 4  o 42.198  2.5553 18.080  2.1565  18.080  2.1565  ?       ?       42.198  2.5553 ?       ?      ?              ?         
1 1 1 0   -21 5  o 43.355  1.8924 18.794  1.6151  17.459  2.0783  20.831  2.5664  41.485  2.5048 45.224  2.8374 -3.738796      3.784856  
1 1 1 0   -21 6  o 42.541  1.8717 17.835  1.5626  21.331  2.5260  15.668  1.9887  45.787  2.7585 39.294  2.5305 6.492855       3.743362  
1 1 1 0   -21 7  o 10.554  1.4027 1.1190  0.2961  1.1190  0.2961  ?       ?       10.554  1.4027 ?       ?      ?              ?         
1 1 1 0   -21 8  o 24.729  1.3880 5.9194  0.6632  8.6326  1.0504  4.1211  0.8552  29.267  1.7946 20.191  2.1178 9.076323       2.775903  
1 1 1 0   -21 9  o 50.816  2.1918 26.426  2.2259  27.334  3.2239  25.599  3.0771  51.640  3.1215 49.992  3.0776 1.648319       4.383556  
1 1 1 0   -21 10 o 15.351  1.3917 2.6552  0.3691  3.7459  0.5018  1.3691  0.5449  19.310  1.2994 11.391  2.4616 7.918813       2.783498  
1 1 1 0   -21 11 o 28.548  1.9288 0.0000  0.0000  ?       ?       8.2373  1.1013  ?       ?      28.548  1.9288 ?              ?         
1 1 1 0   -21 12 o 60.513  2.6441 37.182  3.1343  43.284  5.0908  33.457  3.9775  64.250  3.9617 56.775  3.5028 7.474659       5.288166  
1 1 1 0   -21 13 o 24.583  1.1791 5.8166  0.5479  5.2901  0.6611  6.9722  0.9794  22.918  1.4423 26.247  1.8658 -3.329529      2.358242  
1 1 1 0   -21 14 o 35.389  1.5548 12.734  1.0994  13.433  1.5958  12.102  1.5168  36.312  2.1974 34.465  2.2004 1.847069       3.109698  
1 1 1 0   -21 15 o 25.658  1.1916 6.6508  0.6051  6.5559  0.7977  6.7794  0.9286  25.465  1.5664 25.851  1.7961 -0.3861141     2.383165  
1 1 1 0   -21 16 o 5.0299  1.0014 0.2048  0.1118  0.4576  0.1885  0.0678  0.1388  6.6018  1.4665 3.4580  1.3640 3.143882       2.002777  
1 1 1 0   -21 17 o 13.498  1.0738 1.8338  0.2899  1.8338  0.2899  ?       ?       13.498  1.0738 ?       ?      ?              ?         
1 1 1 0   -21 18 o 15.454  0.6109 2.3729  0.1860  2.2513  0.2406  2.5536  0.2933  14.973  0.8035 15.936  0.9203 -0.9631443     1.221701  
1 1 1 0   -21 19 o 9.1873  0.7333 0.8707  0.1304  0.9492  0.1695  0.7570  0.2042  9.7165  0.8724 8.6582  1.1790 1.058278       1.466683  
1 1 1 0   -21 20 o 24.776  0.8046 6.1852  0.3981  6.6182  0.5796  5.7983  0.5478  25.596  1.1322 23.956  1.1434 1.640163       1.609105  
1 1 1 0   -21 21 o 6.6104  0.9221 0.2957  0.1295  0.0183  0.1528  1.0020  0.2438  3.2815  1.3772 9.9393  1.2266 -6.657826      1.844248  
1 1 1 0   -21 22 o 13.673  0.6780 1.8896  0.1828  1.8957  0.2394  1.8811  0.2829  13.711  0.8731 13.635  1.0374 0.7628822E-01  1.355968  
1 1 1 0   -21 23 o 4.3650  1.0628 -0.0550 0.1389  -0.3050 0.1703  0.4425  0.2402  2.3189  1.1306 6.4111  1.8000 -4.092180      2.125663  
1 1 1 0   -21 24 o 4.2936  1.1920 0.0193  0.1494  -0.1057 0.1789  0.3069  0.2714  2.9798  1.3570 5.6073  1.9600 -2.627536      2.383948  
1 1 1 0   -21 25 o 2.8815  1.3979 0.0000  0.0000  ?       ?       -0.4065 0.2528  ?       ?      2.8815  1.3979 ?              ?         
1 1 1 0   -21 26 f 10.893  1.0952 1.2249  0.2386  1.2249  0.2386  ?       ?       10.893  1.0952 ?       ?      ?              ?         
1 1 1 0   -21 28 o 3.9591  1.5947 0.0991  0.1942  0.0991  0.1942  ?       ?       3.9591  1.5947 ?       ?      ?              ?         
1 1 1 0   -21 29 o 3.1800  1.0695 -0.2920 0.1743  -0.3827 0.2162  -0.1236 0.2945  2.5631  1.2547 3.7968  1.7323 -1.233617      2.138942  
1 1 1 0   -21 30 o 5.4323  2.1042 0.0000  0.0000  ?       ?       0.3004  0.3265  ?       ?      5.4323  2.1042 ?              ?         
1 1 1 0   -21 31 o 10.578  1.0365 1.1493  0.2014  1.0256  0.2369  1.4725  0.3828  9.7833  1.2105 11.374  1.6829 -1.590200      2.073027  
1 1 1 0   -21 32 o 5.0806  1.2504 0.2646  0.1970  0.5059  0.2357  -0.2942 0.3587  6.4592  1.7717 3.7020  1.7649 2.757161       2.500772  
1 1 1 0   -20 1  o 39.588  1.2104 15.696  0.9564  16.736  1.4076  14.804  1.3036  40.801  1.7250 38.376  1.6985 2.424339       2.420803  
1 1 1 0   -20 2  o 31.404  0.9924 9.7407  0.6178  11.106  0.9541  8.7548  0.8108  33.266  1.4340 29.541  1.3724 3.725611       1.984876  
1 1 1 0   -20 3  o 40.644  1.2381 16.605  1.0061  16.706  1.4064  16.499  1.4398  40.773  1.7247 40.514  1.7769 0.2592010      2.476254  
1 1 1 0   -20 4  o 34.696  1.0630 12.039  0.7346  11.653  0.9879  12.516  1.0985  34.080  1.4494 35.311  1.5554 -1.230743      2.126077  
1 1 1 0   -20 5  o 75.147  2.2490 57.345  3.3799  57.089  4.7527  57.607  4.8075  74.981  3.1693 75.313  3.1917 -0.3316727     4.497902  
1 1 1 0   -20 6  o 57.717  1.7242 33.579  1.9887  34.594  2.8829  32.657  2.7470  58.543  2.4622 56.891  2.4142 1.651657       3.448334  
1 1 1 0   -20 7  o 32.167  0.9907 10.382  0.6370  10.472  0.8877  10.287  0.9145  32.312  1.3736 32.022  1.4280 0.2900162      1.981376  
1 1 1 0   -20 8  o 23.450  1.0343 5.5090  0.4851  5.5090  0.4851  ?       ?       23.450  1.0343 ?       ?      ?              ?         
1 1 1 0   -20 9  o 40.649  1.2240 16.394  0.9863  18.208  1.5234  15.086  1.2941  42.551  1.7900 38.746  1.6700 3.805340       2.448074  
1 1 1 0   -20 10 o 33.210  1.4121 11.070  0.9379  11.070  0.9379  ?       ?       33.210  1.4121 ?       ?      ?              ?         
1 1 1 0   -20 11 o 23.625  1.0486 5.5937  0.4954  5.5937  0.4954  ?       ?       23.625  1.0486 ?       ?      ?              ?         
1 1 1 0   -20 12 o 32.492  1.0017 10.554  0.6491  11.309  0.9627  9.9247  0.8790  33.550  1.4348 31.434  1.3982 2.116177       2.003417  
1 1 1 0   -20 13 o 19.658  0.8813 3.8724  0.3465  3.8724  0.3465  ?       ?       19.658  0.8813 ?       ?      ?              ?         
1 1 1 0   -20 14 o 33.175  1.0093 11.068  0.6696  11.348  0.9553  10.796  0.9388  33.589  1.4220 32.761  1.4328 0.8282814      2.018693  
1 1 1 0   -20 15 o 30.826  0.9381 9.4977  0.5762  10.242  0.8620  8.8965  0.7747  31.908  1.3508 29.744  1.3022 2.163626       1.876240  
1 1 1 0   -20 16 o 13.708  0.5651 1.8388  0.1517  1.6803  0.1924  2.0988  0.2464  12.949  0.7431 14.467  0.8516 -1.518266      1.130213  
1 1 1 0   -20 17 o 22.355  0.7224 5.0114  0.3227  5.3130  0.4679  4.7379  0.4456  22.996  1.0173 21.715  1.0259 1.281160       1.444837  
1 1 1 0   -20 18 o 27.209  0.8471 7.4346  0.4603  7.8698  0.6732  7.0524  0.6309  27.954  1.2041 26.464  1.1920 1.489534       1.694266  
1 1 1 0   -20 19 o 13.932  0.7716 1.9482  0.2150  1.9482  0.2150  ?       ?       13.932  0.7716 ?       ?      ?              ?         
1 1 1 0   -20 20 o 16.202  0.9068 2.8632  0.2589  3.1701  0.3117  2.1807  0.4649  17.759  0.8777 14.644  1.5872 3.114840       1.813696  
1 1 1 0   -20 21 o 13.337  0.9082 1.8148  0.1995  1.8247  0.2259  1.7798  0.4255  13.470  0.8386 13.204  1.6112 0.2663136      1.816394  
1 1 1 0   -20 22 o 7.0216  1.0903 0.6881  0.1777  0.9778  0.2040  -0.2236 0.3618  9.8399  1.0364 4.2034  1.9185 5.636507       2.180556  
1 1 1 0   -20 23 o 3.1195  1.3574 -0.0238 0.1582  -0.0238 0.1582  ?       ?       3.1195  1.3574 ?       ?      ?              ?         
1 1 1 0   -20 24 o 20.776  0.8770 4.2375  0.3454  4.9520  0.6109  3.9018  0.4187  21.956  1.3912 19.596  1.0684 2.360064       1.754078  
1 1 1 0   -20 25 o 13.959  1.0777 0.0000  0.0000  ?       ?       1.9852  0.3009  ?       ?      13.959  1.0777 ?              ?         
1 1 1 0   -20 26 o 7.4374  1.1162 0.5838  0.1544  0.5433  0.1897  0.6631  0.2657  7.1198  1.3815 7.7551  1.7537 -0.6353469     2.232472  
1 1 1 0   -20 27 o 5.8123  1.5576 0.3739  0.1848  0.3739  0.1848  ?       ?       5.8123  1.5576 ?       ?      ?              ?         
1 1 1 0   -20 28 o 7.1503  1.3081 0.5511  0.1801  0.5511  0.1801  ?       ?       7.1503  1.3081 ?       ?      ?              ?         
1 1 1 0   -20 29 o 4.0916  1.2022 0.0871  0.1571  0.1439  0.1841  -0.0650 0.3012  4.1492  1.5865 4.0339  1.8066 0.1153541      2.404318  
1 1 1 0   -20 30 o 6.0597  1.1394 0.0978  0.1717  -0.2257 0.1997  1.0155  0.3363  2.7556  1.3144 9.3638  1.8616 -6.608177      2.278875  
1 1 1 0   -20 31 o 5.8119  2.0932 0.0000  0.0000  ?       ?       0.3939  0.3116  ?       ?      5.8119  2.0932 ?              ?         
1 1 1 0   -20 32 o 7.0254  2.2551 0.0000  0.0000  ?       ?       0.6496  0.3586  ?       ?      7.0254  2.2551 ?              ?         
1 1 1 0   -19 1  o 70.675  2.1678 50.465  3.0606  50.306  4.2238  50.641  4.4409  70.575  2.9924 70.775  3.1374 -0.2001801     4.335632  
1 1 1 0   -19 2  o 81.773  2.4406 67.526  3.9834  70.575  5.8639  64.914  5.4282  83.464  3.5128 80.082  3.3891 3.381630       4.881196  
1 1 1 0   -19 3  o 77.670  2.3199 60.596  3.5870  64.990  5.3984  57.123  4.7996  80.151  3.3677 75.188  3.1918 4.963654       4.639875  
1 1 1 0   -19 4  o 39.314  1.4312 15.534  1.0666  15.565  1.3146  15.474  1.8249  39.398  1.6683 39.231  2.3259 0.1670723      2.862370  
1 1 1 0   -19 5  o 11.659  0.7310 1.1675  0.1515  1.8137  0.3150  0.9730  0.1728  13.458  1.1702 9.8602  0.8763 3.597794       1.461943  
1 1 1 0   -19 6  o 91.875  3.9332 86.897  7.2183  89.634  10.529  84.470  9.9154  93.195  5.6487 90.556  5.4747 2.638863       7.866393  
1 1 1 0   -19 7  o 37.719  1.5852 14.272  1.1938  14.772  1.7507  13.836  1.6321  38.333  2.2836 37.106  2.1993 1.226978       3.170453  
1 1 1 0   -19 8  o 9.9698  0.6750 0.8401  0.1214  1.3982  0.2460  0.6602  0.1397  11.818  1.0408 8.1220  0.8597 3.695560       1.349939  
1 1 1 0   -19 9  o 24.111  1.0331 5.8063  0.4965  6.0670  0.7391  5.5918  0.6702  24.601  1.5022 23.621  1.4187 0.9798584      2.066206  
1 1 1 0   -19 10 o 36.052  1.5135 13.062  1.0909  12.828  1.5184  13.312  1.5684  35.719  2.1254 36.384  2.1553 -0.6649284     3.027015  
1 1 1 0   -19 11 o 48.039  2.0197 23.336  1.9405  23.284  2.7390  23.389  2.7495  47.985  2.8541 48.092  2.8586 -0.1071053     4.039454  
1 1 1 0   -19 12 o 22.546  0.9696 5.0678  0.4355  4.7697  0.5849  5.4385  0.6523  21.808  1.3411 23.283  1.4008 -1.475733      1.939230  
1 1 1 0   -19 13 o 58.373  2.4787 34.831  2.8934  35.160  4.1324  34.514  4.0525  58.637  3.5237 58.109  3.4870 0.5273628      4.957348  
1 1 1 0   -19 14 o 17.461  0.7866 3.0515  0.2745  2.9181  0.3788  3.1989  0.3982  17.060  1.1101 17.862  1.1147 -0.8016777     1.573213  
1 1 1 0   -19 15 o 23.649  0.8729 5.6999  0.4014  6.0264  0.5196  5.2167  0.6322  24.514  1.0599 22.784  1.3873 1.729418       1.745866  
1 1 1 0   -19 16 o 13.887  0.5661 1.9427  0.1563  2.0615  0.2141  1.8070  0.2287  14.346  0.7461 13.428  0.8517 0.9178314      1.132239  
1 1 1 0   -19 17 o 17.866  0.6212 3.2064  0.2215  3.3669  0.3096  3.0380  0.3172  18.327  0.8447 17.405  0.9111 0.9215813      1.242410  
1 1 1 0   -19 18 o 22.755  1.0012 5.1994  0.4557  5.1994  0.4557  ?       ?       22.755  1.0012 ?       ?      ?              ?         
1 1 1 0   -19 19 o 19.735  0.6683 3.9130  0.2636  4.0794  0.3728  3.7466  0.3728  20.156  0.9248 19.313  0.9650 0.8433990      1.336625  
1 1 1 0   -19 20 o 15.364  0.8041 2.3697  0.2471  2.3697  0.2471  ?       ?       15.364  0.8041 ?       ?      ?              ?         
1 1 1 0   -19 22 o 9.5390  0.7400 0.8659  0.1340  0.7655  0.1619  1.0845  0.2388  8.7190  0.9285 10.359  1.1526 -1.639931      1.480076  
1 1 1 0   -19 23 o 11.011  0.7388 1.2638  0.1574  1.5156  0.2135  0.9640  0.2330  12.268  0.8701 9.7538  1.1943 2.514158       1.477658  
1 1 1 0   -19 24 o 28.494  0.9345 8.2657  0.5319  8.4728  0.7759  8.0822  0.7305  28.820  1.3461 28.168  1.2966 0.6521740      1.869056  
1 1 1 0   -19 25 o 19.774  1.0252 3.9704  0.4055  3.9704  0.4055  ?       ?       19.774  1.0252 ?       ?      ?              ?         
1 1 1 0   -19 26 o 3.6241  1.6996 0.0000  0.0000  ?       ?       -0.2912 0.3125  ?       ?      3.6241  1.6996 ?              ?         
1 1 1 0   -19 27 o 5.4136  1.1461 -0.0867 0.1530  -0.3247 0.1717  0.8294  0.3368  2.2763  1.1152 8.5508  2.0027 -6.274501      2.292252  
1 1 1 0   -19 28 o 5.7432  1.1372 0.3849  0.1626  0.5962  0.2018  -0.0063 0.2745  7.4049  1.4131 4.0814  1.7820 3.323412       2.274300  
1 1 1 0   -19 29 o 2.8054  1.3141 -0.1621 0.1848  -0.1621 0.1848  ?       ?       2.8054  1.3141 ?       ?      ?              ?         
1 1 1 0   -19 30 o 3.1322  1.5151 0.0000  0.0000  ?       ?       -0.4052 0.2911  ?       ?      3.1322  1.5151 ?              ?         
1 1 1 0   -18 1  o 106.136 3.1687 114.428 6.7262  114.475 9.5008  114.382 9.5238  106.160 4.4748 106.113 4.4876 0.4770660E-01  6.337355  
1 1 1 0   -18 2  o 141.403 4.2574 205.169 12.040  204.352 16.954  206.001 17.101  141.127 6.0068 141.679 6.0350 -0.5512543     8.514803  
1 1 1 0   -18 3  o 52.041  1.5568 26.886  1.6085  29.492  2.4619  24.945  2.1248  54.212  2.2706 49.869  2.1304 4.343346       3.113525  
1 1 1 0   -18 4  o 49.958  1.4945 24.963  1.4901  26.012  2.1957  24.068  2.0287  50.925  2.1559 48.991  2.0705 1.933655       2.989079  
1 1 1 0   -18 5  o 126.369 3.7776 162.541 9.5430  165.788 13.754  159.526 13.252  127.565 5.3910 125.174 5.2934 2.390617       7.555282  
1 1 1 0   -18 6  o 66.258  1.9621 44.122  2.6001  44.395  3.6928  43.854  3.6615  66.460  2.7782 66.055  2.7716 0.4051361      3.924269  
1 1 1 0   -18 7  f 50.145  1.4924 25.197  1.4958  25.919  2.1640  24.536  2.0698  50.831  2.1286 49.459  2.0925 1.371803       2.984866  
1 1 1 0   -18 8  o 60.485  1.7928 36.757  2.1686  37.010  3.0877  36.512  3.0464  60.689  2.5439 60.281  2.5268 0.4080734      3.585525  
1 1 1 0   -18 9  o 52.207  1.5486 27.363  1.6169  27.413  2.2846  27.312  2.2888  52.255  2.1860 52.158  2.1941 0.9698486E-01  3.097207  
1 1 1 0   -18 10 f 46.251  1.3743 21.464  1.2712  21.601  1.8021  21.327  1.7935  46.398  1.9420 46.103  1.9451 0.2951851      2.748595  
1 1 1 0   -18 11 o 19.265  0.8997 3.7144  0.3467  3.7144  0.3467  ?       ?       19.265  0.8997 ?       ?      ?              ?         
1 1 1 0   -18 12 o 13.838  0.7845 0.0000  0.0000  ?       ?       1.9162  0.2171  ?       ?      13.838  0.7845 ?              ?         
1 1 1 0   -18 13 o 36.549  1.5348 13.397  1.1219  13.397  1.1219  ?       ?       36.549  1.5348 ?       ?      ?              ?         
1 1 1 0   -18 14 o 30.836  0.9321 9.5346  0.5747  9.5377  0.8039  9.5312  0.8218  30.843  1.3033 30.830  1.3329 0.1236916E-01  1.864148  
1 1 1 0   -18 15 o 40.705  1.2149 16.658  0.9890  16.656  1.3904  16.660  1.4070  40.704  1.7080 40.706  1.7283 -0.1968384E-02 2.429837  
1 1 1 0   -18 16 o 54.730  1.6341 30.247  1.7855  29.344  2.4407  31.286  2.6190  53.866  2.2655 55.595  2.3554 -1.728779      3.268120  
1 1 1 0   -18 17 o 20.792  0.6972 4.3275  0.2893  4.7351  0.4176  3.9514  0.4011  21.733  0.9609 19.851  1.0104 1.882364       1.394326  
1 1 1 0   -18 18 o 49.768  1.4947 25.092  1.4864  24.464  2.0506  25.788  2.1578  49.121  2.0872 50.415  2.1400 -1.294113      2.989350  
1 1 1 0   -18 19 o 21.266  0.8961 4.0420  0.3255  5.5717  0.7107  3.6359  0.3662  23.499  1.5122 19.033  0.9620 4.465569       1.792250  
1 1 1 0   -18 20 o 11.116  0.9770 1.2345  0.2158  1.0553  0.2906  1.4546  0.3221  10.223  1.4213 12.009  1.3409 -1.785901      1.953984  
1 1 1 0   -18 21 o 31.376  1.3867 10.044  0.8685  10.408  1.2763  9.7298  1.1852  31.890  2.0012 30.862  1.9201 1.027740       2.773341  
1 1 1 0   -18 22 o 9.5214  1.7495 0.0000  0.0000  ?       ?       0.9528  0.3207  ?       ?      9.5214  1.7495 ?              ?         
1 1 1 0   -18 23 o 17.771  1.0021 0.0000  0.0000  ?       ?       3.1837  0.3562  ?       ?      17.771  1.0021 ?              ?         
1 1 1 0   -18 24 o 4.2524  1.7372 0.0000  0.0000  ?       ?       0.0743  0.2344  ?       ?      4.2524  1.7372 ?              ?         
1 1 1 0   -18 25 o 11.678  0.7601 1.3935  0.1707  1.4247  0.2151  1.3406  0.2803  11.878  0.9056 11.477  1.2212 0.4012260      1.520294  
1 1 1 0   -18 26 o 13.210  0.7255 1.7339  0.1854  1.6262  0.2311  1.9280  0.3103  12.670  0.9121 13.749  1.1286 -1.078937      1.451091  
1 1 1 0   -18 27 o 7.2900  1.0614 0.6913  0.1466  0.9066  0.1775  0.2296  0.2599  9.4499  0.9391 5.1301  1.9037 4.319735       2.122748  
1 1 1 0   -18 28 o 9.0336  1.0898 1.0066  0.1678  1.2247  0.2060  0.5772  0.2891  10.942  0.9416 7.1252  1.9658 3.816772       2.179679  
1 1 1 0   -18 29 o 9.5391  1.0370 0.9362  0.1978  0.9362  0.1978  ?       ?       9.5391  1.0370 ?       ?      ?              ?         
1 1 1 0   -18 30 o 3.3284  1.0838 -0.0963 0.1520  -0.0242 0.1737  -0.3322 0.3142  3.1999  1.4071 3.4569  1.6489 -0.2570853     2.167687  
1 1 1 0   -18 31 o 2.8614  0.9938 -0.3301 0.1578  -0.2969 0.1801  -0.4401 0.3279  2.3977  1.1679 3.3250  1.6083 -0.9273491     1.987587  
1 1 1 0   -18 32 o 5.5744  1.2964 0.1347  0.1600  -0.0345 0.1788  0.8140  0.3583  3.1531  1.4025 7.9957  2.1808 -4.842674      2.592844  
1 1 1 0   -18 33 o 4.3890  1.1411 0.0963  0.1803  0.3952  0.2145  -0.6217 0.3325  5.7601  1.7267 3.0180  1.4922 2.742030       2.282146  
1 1 1 0   -17 1  o 123.518 3.6845 154.981 9.0997  157.188 13.051  152.893 12.695  124.360 5.2471 122.676 5.1740 1.683678       7.369036  
1 1 1 0   -17 2  o 123.492 3.6860 154.852 9.0978  158.578 13.161  151.443 12.590  124.892 5.2691 122.092 5.1559 2.799561       7.372048  
1 1 1 0   -17 3  o 92.447  2.7389 86.132  5.0597  88.414  7.3419  84.067  6.9827  93.602  3.9219 91.292  3.8244 2.309784       5.477881  
1 1 1 0   -17 4  o 82.925  2.4549 69.147  4.0665  71.334  5.9301  67.207  5.5871  84.151  3.5235 81.698  3.4194 2.453239       4.909895  
1 1 1 0   -17 5  o 30.509  1.3041 9.3175  0.7957  9.3175  0.7957  ?       ?       30.509  1.3041 ?       ?      ?              ?         
1 1 1 0   -17 6  o 63.863  1.8885 40.868  2.4080  42.447  3.5321  39.497  3.2914  65.009  2.7167 62.718  2.6239 2.290127       3.776928  
1 1 1 0   -17 7  o 52.903  1.5689 28.069  1.6600  27.954  2.3384  28.187  2.3568  52.794  2.2147 53.013  2.2228 -0.2191124     3.137805  
1 1 1 0   -17 8  o 91.263  2.7159 83.978  4.9551  82.616  6.8867  85.440  7.1351  90.504  3.8047 92.023  3.8768 -1.519005      5.431858  
1 1 1 0   -17 9  o 102.048 3.0301 105.240 6.1840  106.080 8.8075  104.424 8.6847  102.446 4.2986 101.650 4.2719 0.7961349      6.060282  
1 1 1 0   -17 10 o 74.860  3.1698 56.374  4.7459  56.374  4.7459  ?       ?       74.860  3.1698 ?       ?      ?              ?         
1 1 1 0   -17 11 o 77.053  2.2773 59.789  3.5095  59.716  4.9529  59.863  4.9734  77.007  3.2159 77.100  3.2253 -0.9265137E-01 4.554605  
1 1 1 0   -17 12 o 64.806  1.9216 42.216  2.4893  43.260  3.5938  41.254  3.4513  65.572  2.7404 64.040  2.6947 1.531876       3.843274  
1 1 1 0   -17 13 o 30.878  0.9400 9.4769  0.5778  10.310  0.8704  8.8208  0.7726  32.081  1.3566 29.676  1.3017 2.404482       1.880060  
1 1 1 0   -17 14 f 39.625  1.1812 15.731  0.9354  16.211  1.3544  15.292  1.2934  40.202  1.6845 39.048  1.6562 1.154686       2.362303  
1 1 1 0   -17 15 o 12.954  0.5412 1.6872  0.1394  1.8710  0.1957  1.4979  0.1987  13.674  0.7157 12.234  0.8119 1.440051       1.082364  
1 1 1 0   -17 16 f 40.935  1.2197 16.830  0.9981  17.204  1.4387  16.482  1.3858  41.373  1.7387 40.498  1.7109 0.8745766      2.439301  
1 1 1 0   -17 17 o 29.540  0.9076 8.7378  0.5355  8.4351  0.7343  9.0816  0.7827  28.996  1.2662 30.084  1.3008 -1.088123      1.815264  
1 1 1 0   -17 18 o 52.333  1.5630 27.715  1.6350  28.355  2.3622  27.126  2.2652  52.907  2.2324 51.760  2.1882 1.146519       3.125998  
1 1 1 0   -17 19 o 15.380  0.8149 2.3704  0.2507  2.3704  0.2507  ?       ?       15.380  0.8149 ?       ?      ?              ?         
1 1 1 0   -17 20 o 20.860  0.6926 4.3688  0.2889  4.4232  0.4052  4.3125  0.4120  20.993  0.9650 20.727  0.9939 0.2666645      1.385292  
1 1 1 0   -17 21 o 16.160  0.6218 2.5897  0.1985  2.4342  0.2581  2.8149  0.3105  15.576  0.8285 16.743  0.9274 -1.166614      1.243541  
1 1 1 0   -17 23 o 17.116  0.9594 0.0000  0.0000  ?       ?       2.9479  0.3284  ?       ?      17.116  0.9594 ?              ?         
1 1 1 0   -17 24 o 4.1740  2.0009 -0.6403 0.4775  -0.6403 0.4775  ?       ?       4.1740  2.0009 ?       ?      ?              ?         
1 1 1 0   -17 25 o 7.5346  1.8111 0.5773  0.3280  0.4472  0.5106  0.6687  0.4281  7.1506  2.6655 7.9186  2.4526 -0.7679267     3.622160  
1 1 1 0   -17 26 o 5.1821  2.3641 -0.2822 0.5481  -0.2822 0.5481  ?       ?       5.1821  2.3641 ?       ?      ?              ?         
1 1 1 0   -17 27 o 6.2418  1.0499 0.5861  0.1585  0.7645  0.1681  -0.8487 0.4768  8.6778  0.9685 3.8059  1.8631 4.871902       2.099780  
1 1 1 0   -17 28 o 18.818  0.7658 3.6108  0.2871  4.0865  0.4217  3.1998  0.3920  19.978  1.0554 17.657  1.1100 2.321575       1.531662  
1 1 1 0   -17 29 o 6.1645  1.1521 0.3513  0.1290  0.2711  0.1474  0.6128  0.2662  4.9873  1.4135 7.3416  1.8197 -2.354295      2.304195  
1 1 1 0   -17 30 o 8.2755  1.7461 0.0000  0.0000  ?       ?       0.7734  0.2800  ?       ?      8.2755  1.7461 ?              ?         
1 1 1 0   -17 31 o 3.5440  1.0952 -0.2539 0.1422  -0.4287 0.1654  0.2409  0.2783  2.0017  0.9996 5.0863  1.9490 -3.084631      2.190394  
1 1 1 0   -17 33 o 9.3771  1.8683 0.0000  0.0000  ?       ?       1.0431  0.3380  ?       ?      9.3771  1.8683 ?              ?         
1 1 1 0   -16 1  o 79.175  2.3424 62.911  3.7029  65.291  5.4296  60.841  5.0630  80.564  3.3698 77.786  3.2544 2.778419       4.684720  
1 1 1 0   -16 2  o 71.352  2.1077 51.132  3.0074  51.734  4.2966  50.554  4.2109  71.763  2.9937 70.942  2.9678 0.8208771      4.215451  
1 1 1 0   -16 3  o 40.823  1.7168 16.690  1.4017  16.690  1.4017  ?       ?       40.823  1.7168 ?       ?      ?              ?         
1 1 1 0   -16 4  o 100.539 2.9791 101.660 5.9758  106.299 8.8291  97.739  8.1178  102.631 4.3014 98.448  4.1229 4.182739       5.958195  
1 1 1 0   -16 5  o 70.174  2.0810 49.259  2.9125  52.018  4.3195  46.959  3.9438  71.962  3.0012 68.385  2.8835 3.577332       4.161943  
1 1 1 0   -16 6  o 102.354 3.0327 105.586 6.2014  108.815 9.0298  102.704 8.5316  103.819 4.3488 100.888 4.2282 2.931328       6.065482  
1 1 1 0   -16 7  o 67.937  2.0173 46.070  2.7294  49.282  4.0955  43.504  3.6608  70.047  2.9234 65.826  2.7806 4.220810       4.034641  
1 1 1 0   -16 8  o 63.609  1.8781 40.590  2.3883  41.378  3.4368  39.853  3.3214  64.204  2.6765 63.013  2.6354 1.190514       3.756216  
1 1 1 0   -16 9  o 40.670  1.2271 16.410  0.9922  18.022  1.5068  15.176  1.3185  42.415  1.7763 38.925  1.6936 3.489815       2.454244  
1 1 1 0   -16 10 o 118.147 3.5167 141.571 8.3089  142.942 11.856  140.247 11.648  118.702 4.9941 117.592 4.9526 1.110382       7.033448  
1 1 1 0   -16 11 o 52.746  1.5599 27.902  1.6455  27.873  2.3178  27.932  2.3364  52.719  2.1983 52.773  2.2136 -0.5388641E-01 3.119707  
1 1 1 0   -16 12 o 83.579  2.4687 70.300  4.1245  71.748  5.9503  68.962  5.7222  84.401  3.5250 82.757  3.4572 1.643738       4.937422  
1 1 1 0   -16 13 o 92.292  2.7352 85.861  5.0415  88.827  7.3706  83.254  6.9110  93.773  3.9301 90.812  3.8051 2.960587       5.470311  
1 1 1 0   -16 14 o 45.762  1.3582 20.991  1.2425  21.491  1.7909  20.527  1.7253  46.286  1.9345 45.238  1.9069 1.048340       2.716364  
1 1 1 0   -16 15 o 48.848  1.4478 23.923  1.4127  24.692  2.0596  23.240  1.9413  49.585  2.0769 48.111  2.0176 1.473686       2.895511  
1 1 1 0   -16 16 o 49.981  1.4895 25.037  1.4859  24.022  2.0236  26.225  2.1888  48.890  2.0696 51.073  2.1428 -2.183422      2.979088  
1 1 1 0   -16 17 o 45.272  1.3453 20.614  1.2181  20.620  1.7193  20.608  1.7259  45.279  1.8986 45.264  1.9065 0.1453018E-01  2.690576  
1 1 1 0   -16 18 o 35.537  1.0660 12.685  0.7576  12.711  1.0701  12.658  1.0728  35.574  1.5041 35.499  1.5110 0.7420349E-01  2.131982  
1 1 1 0   -16 19 o 29.630  0.9052 8.8167  0.5364  8.8883  0.7599  8.7455  0.7573  29.751  1.2770 29.510  1.2832 0.2405224      1.810332  
1 1 1 0   -16 20 o 30.943  0.9446 9.6246  0.5844  9.7981  0.8374  9.4599  0.8160  31.214  1.3414 30.672  1.3302 0.5420151      1.889146  
1 1 1 0   -16 21 o 23.974  1.0865 0.0000  0.0000  ?       ?       5.7747  0.5210  ?       ?      23.974  1.0865 ?              ?         
1 1 1 0   -16 22 o 18.165  0.6791 3.3119  0.2466  3.3946  0.3554  3.2352  0.3424  18.383  0.9667 17.947  0.9539 0.4357662      1.358106  
1 1 1 0   -16 23 o 5.0679  1.0258 0.2284  0.1040  0.1610  0.1240  0.3885  0.1911  4.0650  1.3274 6.0708  1.5644 -2.005760      2.051683  
1 1 1 0   -16 24 o 12.536  0.8620 1.5803  0.2161  1.5803  0.2161  ?       ?       12.536  0.8620 ?       ?      ?              ?         
1 1 1 0   -16 25 o 17.415  0.9831 0.0000  0.0000  ?       ?       3.0580  0.3424  ?       ?      17.415  0.9831 ?              ?         
1 1 1 0   -16 26 o 12.690  1.0197 0.0000  0.0000  ?       ?       1.6285  0.2588  ?       ?      12.690  1.0197 ?              ?         
1 1 1 0   -16 27 o 3.3205  1.0209 -0.0333 0.1107  -0.0655 0.1279  0.0626  0.2207  2.5763  1.1644 4.0648  1.6773 -1.488552      2.041858  
1 1 1 0   -16 28 o 4.9005  1.1423 0.2400  0.1218  0.2466  0.1430  0.2224  0.2324  4.8321  1.3994 4.9689  1.8059 -0.1368170     2.284609  
1 1 1 0   -16 29 o 7.5250  1.6802 0.3441  0.4317  -1.3457 0.6979  1.3909  0.5493  4.3261  2.1444 10.724  2.5873 -6.397911      3.360435  
1 1 1 0   -16 30 o 4.2662  1.4780 -1.0226 0.4099  -0.4694 0.6328  -1.4224 0.5380  5.0510  2.3811 3.4815  1.7517 1.569582       2.956017  
1 1 1 0   -16 31 o 15.143  1.1353 2.2311  0.2546  2.1100  0.2763  2.9157  0.6568  14.304  0.9657 15.981  2.0549 -1.677346      2.270512  
1 1 1 0   -16 32 o 3.2569  1.0542 -0.0859 0.1454  -0.0236 0.1696  -0.2588 0.2827  3.1497  1.3876 3.3641  1.5874 -0.2143750     2.108434  
1 1 1 0   -16 33 o 8.1185  1.8836 0.0000  0.0000  ?       ?       0.7841  0.3002  ?       ?      8.1185  1.8836 ?              ?         
1 1 1 0   -16 34 o 5.2952  0.9220 0.2570  0.1676  0.6744  0.1986  -0.7771 0.3125  7.8935  1.2578 2.6968  1.3484 5.196731       1.843951  
1 1 1 0   -15 1  o 89.448  3.7606 80.727  6.7145  84.067  9.8751  77.855  9.1570  91.145  5.4172 87.751  5.2176 3.394821       7.521289  
1 1 1 0   -15 2  o 122.169 5.1772 152.247 12.641  149.013 17.483  155.790 18.298  120.840 7.2340 123.497 7.4082 -2.656914      10.35432  
1 1 1 0   -15 3  o 77.861  3.2644 60.908  5.0702  63.930  7.5047  58.371  6.8770  79.618  4.7130 76.104  4.5182 3.514122       6.528874  
1 1 1 0   -15 4  o 109.448 4.6180 121.676 10.105  119.727 14.054  123.761 14.538  108.557 6.4732 110.339 6.5880 -1.782623      9.236015  
1 1 1 0   -15 5  o 61.266  2.5674 37.724  3.1458  37.637  4.4236  37.814  4.4744  61.196  3.6143 61.337  3.6474 -0.1413193     5.134883  
1 1 1 0   -15 6  o 78.618  3.2945 62.308  5.1783  61.445  7.2102  63.228  7.4418  78.061  4.6183 79.174  4.6996 -1.112831      6.589038  
1 1 1 0   -15 7  o 97.313  4.1030 94.328  7.8755  105.931 12.441  86.568  10.174  102.153 6.0892 92.473  5.5008 9.680168       8.205928  
1 1 1 0   -15 8  o 77.355  3.2436 59.838  4.9827  64.849  7.6112  56.080  6.5914  80.138  4.7488 74.571  4.4196 5.567024       6.487195  
1 1 1 0   -15 9  o 75.578  3.1697 57.651  4.7908  57.290  6.7246  58.024  6.8270  75.340  4.4628 75.815  4.5024 -0.4749756     6.339412  
1 1 1 0   -15 10 o 35.609  1.5083 12.693  1.0726  12.424  1.4716  12.997  1.5668  35.210  2.0897 36.009  2.1755 -0.7992058     3.016604  
1 1 1 0   -15 11 o 44.645  1.8758 19.814  1.6630  21.590  2.5414  18.483  2.1993  46.372  2.7402 42.917  2.5622 3.454533       3.751506  
1 1 1 0   -15 12 o 72.498  3.0448 53.100  4.4137  52.449  6.1574  53.788  6.3300  72.047  4.2732 72.950  4.3386 -0.9024277     6.089634  
1 1 1 0   -15 13 o 93.607  3.9596 88.700  7.3763  94.797  11.118  83.906  9.8589  96.410  5.7657 90.803  5.4287 5.606888       7.919259  
1 1 1 0   -15 14 o 90.931  3.8457 83.564  6.9562  79.025  9.2780  89.392  10.512  88.180  5.2609 93.682  5.6107 -5.502693      7.691318  
1 1 1 0   -15 15 o 58.909  2.4755 34.727  2.8967  32.610  3.8371  37.532  4.4171  56.859  3.3742 60.959  3.6231 -4.099655      4.950931  
1 1 1 0   -15 16 o 38.010  1.3894 14.448  0.9957  14.659  1.7306  14.344  1.2175  38.194  2.2655 37.827  1.6093 0.3670959      2.778868  
1 1 1 0   -15 17 o 33.569  1.0117 11.274  0.6785  11.721  0.9888  10.877  0.9327  34.195  1.4459 32.942  1.4156 1.252838       2.023493  
1 1 1 0   -15 18 o 17.364  0.6171 3.0032  0.2132  2.8774  0.2848  3.1634  0.3215  16.954  0.8398 17.775  0.9044 -0.8209763     1.234210  
1 1 1 0   -15 19 o 32.914  0.9979 10.848  0.6557  11.349  0.9631  10.415  0.8953  33.619  1.4324 32.210  1.3898 1.409428       1.995831  
1 1 1 0   -15 20 o 16.795  0.6414 2.7983  0.2143  3.1531  0.3228  2.5183  0.2867  17.737  0.9098 15.852  0.9042 1.885448       1.282766  
1 1 1 0   -15 21 o 13.110  0.9024 0.0000  0.0000  ?       ?       1.7234  0.2366  ?       ?      13.110  0.9024 ?              ?         
1 1 1 0   -15 22 o 6.1872  0.9172 0.3623  0.0987  0.3214  0.1138  0.4866  0.1983  5.5644  1.0605 6.8101  1.4969 -1.245735      1.834462  
1 1 1 0   -15 23 o 14.096  0.6355 1.9878  0.1787  2.1921  0.2611  1.8078  0.2451  14.776  0.8836 13.417  0.9135 1.359408       1.270922  
1 1 1 0   -15 24 o 14.626  0.6459 2.1521  0.1887  2.1750  0.2617  2.1273  0.2724  14.710  0.8896 14.543  0.9366 0.1665192      1.291783  
1 1 1 0   -15 25 o 17.452  0.7053 2.9842  0.2424  3.5877  0.3864  2.5929  0.3111  18.862  1.0244 16.042  0.9698 2.819832       1.410610  
1 1 1 0   -15 26 o 13.110  0.6848 1.7223  0.1789  1.9153  0.2658  1.5622  0.2420  13.777  0.9645 12.442  0.9726 1.335503       1.369695  
1 1 1 0   -15 27 o 10.394  0.6953 1.0370  0.1389  0.9046  0.1701  1.3015  0.2404  9.4620  0.8990 11.327  1.0611 -1.864898      1.390699  
1 1 1 0   -15 28 o 5.5601  0.8142 0.0358  0.1161  -0.2354 0.1342  0.8400  0.2311  2.0741  1.0099 9.0462  1.2774 -6.972157      1.628360  
1 1 1 0   -15 29 o 9.9832  0.8530 1.0129  0.1703  1.0129  0.1703  ?       ?       9.9832  0.8530 ?       ?      ?              ?         
1 1 1 0   -15 30 o 9.2066  0.7821 0.7735  0.1322  0.6329  0.1542  1.1649  0.2573  7.8460  0.9824 10.567  1.2173 -2.721209      1.564259  
1 1 1 0   -15 31 o 7.8111  0.9899 0.6299  0.1546  0.6299  0.1546  ?       ?       7.8111  0.9899 ?       ?      ?              ?         
1 1 1 0   -15 32 o 5.3066  0.9727 0.3241  0.1435  0.5628  0.1727  -0.2099 0.2582  7.3148  1.1801 3.2984  1.5465 4.016471       1.945380  
1 1 1 0   -15 33 o 6.6520  1.9495 0.0528  0.2585  1.6588  0.8867  -0.0965 0.2703  9.6480  3.5253 3.6559  1.6657 5.992142       3.898977  
1 1 1 0   -15 34 o 12.594  2.3385 1.8953  0.5552  4.9230  1.1948  1.0617  0.6270  17.035  3.6163 8.1521  2.9657 8.883232       4.676913  
1 1 1 0   -14 1  o 38.921  1.6531 15.161  1.2868  15.161  1.2868  ?       ?       38.921  1.6531 ?       ?      ?              ?         
1 1 1 0   -14 2  o 128.579 3.8078 166.747 9.7921  166.596 13.825  166.898 13.872  128.522 5.3784 128.636 5.3918 -0.1138000     7.615686  
1 1 1 0   -14 3  o 49.037  1.4728 24.062  1.4440  24.812  2.0708  23.352  2.0147  49.780  2.0799 48.294  2.0859 1.486103       2.945635  
1 1 1 0   -14 4  o 218.082 6.5565 487.235 28.596  485.952 40.294  488.537 40.590  217.805 9.2501 218.359 9.2944 -0.5536346     13.11297  
1 1 1 0   -14 5  o 162.287 4.8519 266.876 15.741  263.733 21.875  270.251 22.668  161.323 6.7798 163.252 6.9426 -1.929016      9.703897  
1 1 1 0   -14 6  o 68.870  2.0333 47.506  2.7986  46.448  3.8697  48.666  4.0521  68.069  2.8425 69.671  2.9081 -1.601952      4.066551  
1 1 1 0   -14 7  o 113.683 3.3633 130.200 7.6470  130.081 10.794  130.319 10.835  113.632 4.7495 113.733 4.7635 -0.1014328     6.726693  
1 1 1 0   -14 8  o 180.607 5.4192 332.948 19.575  334.328 27.737  331.579 27.630  180.980 7.6629 180.234 7.6649 0.7464294      10.83843  
1 1 1 0   -14 9  o 74.856  2.2067 56.213  3.3026  57.115  4.7451  55.366  4.5995  75.435  3.1452 74.276  3.0962 1.159523       4.413452  
1 1 1 0   -14 10 o 41.646  1.5371 16.857  1.1699  18.653  2.1977  16.147  1.3820  43.133  2.5476 40.160  1.7206 2.973011       3.074178  
1 1 1 0   -14 11 o 98.206  2.9028 97.030  5.6947  100.078 8.3016  94.321  7.8264  99.649  4.1654 96.762  4.0441 2.886887       5.805659  
1 1 1 0   -14 12 o 71.167  2.1040 50.775  2.9904  52.608  4.3737  49.166  4.0979  72.366  3.0220 69.968  2.9284 2.397659       4.208061  
1 1 1 0   -14 13 o 59.604  2.1407 36.127  2.4539  37.339  3.1027  34.103  4.0097  60.999  2.5433 58.210  3.4442 2.788017       4.281400  
1 1 1 0   -14 14 o 99.967  2.9693 100.973 5.9360  100.258 8.3227  101.713 8.4687  99.613  4.1775 100.322 4.2208 -0.7091217     5.938557  
1 1 1 0   -14 15 o 71.829  2.1212 51.723  3.0408  49.843  4.1408  53.923  4.4798  70.423  2.9400 73.234  3.0585 -2.810822      4.242411  
1 1 1 0   -14 16 o 101.390 3.0188 104.005 6.1134  107.385 8.9283  101.022 8.3882  102.917 4.3376 99.863  4.1998 3.053268       6.037696  
1 1 1 0   -14 17 o 25.994  0.8056 6.7380  0.4177  7.1351  0.6188  6.4057  0.5662  26.694  1.1591 25.294  1.1192 1.400118       1.611276  
1 1 1 0   -14 18 o 49.852  1.7984 25.390  1.7327  26.528  2.2136  23.590  2.7842  51.366  2.1547 48.337  2.8800 3.029312       3.596847  
1 1 1 0   -14 19 o 26.043  1.1188 6.7604  0.5801  7.3353  0.8729  6.3058  0.7762  27.025  1.6151 25.061  1.5486 1.963654       2.237562  
1 1 1 0   -14 20 o 21.510  0.9491 4.6467  0.4081  4.7592  0.5741  4.5317  0.5803  21.775  1.3183 21.245  1.3658 0.5297489      1.898201  
1 1 1 0   -14 21 o 18.737  0.7595 3.4938  0.2784  3.6580  0.4469  3.3896  0.3560  19.089  1.1705 18.386  0.9681 0.7022362      1.518994  
1 1 1 0   -14 22 o 31.790  0.9882 10.177  0.6282  9.9919  0.8830  10.367  0.8940  31.497  1.4018 32.084  1.3932 -0.5872459     1.976332  
1 1 1 0   -14 23 o 19.432  0.9965 3.7940  0.3873  3.7940  0.3873  ?       ?       19.432  0.9965 ?       ?      ?              ?         
1 1 1 0   -14 24 o 13.435  0.6161 1.7137  0.1585  1.4931  0.1934  2.1654  0.2768  12.195  0.7930 14.675  0.9431 -2.479586      1.232169  
1 1 1 0   -14 25 o 17.087  0.6595 2.9223  0.2248  3.2119  0.3316  2.6760  0.3058  17.867  0.9279 16.307  0.9376 1.559763       1.319091  
1 1 1 0   -14 26 o 4.2556  1.2230 0.1877  0.1096  0.1877  0.1096  ?       ?       4.2556  1.2230 ?       ?      ?              ?         
1 1 1 0   -14 28 f 3.5759  1.0115 0.0316  0.0972  -0.0121 0.1113  0.1717  0.1993  2.6433  1.1443 4.5085  1.6683 -1.865272      2.022972  
1 1 1 0   -14 29 o 10.483  0.7146 1.0249  0.1371  0.9030  0.1601  1.3590  0.2652  9.4428  0.8478 11.523  1.1506 -2.080244      1.429177  
1 1 1 0   -14 30 o 3.5620  1.0227 -0.0875 0.1107  -0.1970 0.1272  0.2549  0.2249  2.0766  1.0040 5.0474  1.7822 -2.970766      2.045491  
1 1 1 0   -14 33 o 6.8682  1.8682 0.0000  0.0000  ?       ?       0.5568  0.2634  ?       ?      6.8682  1.8682 ?              ?         
1 1 1 0   -14 34 o 3.8138  1.4713 0.1234  0.1593  0.1234  0.1593  ?       ?       3.8138  1.4713 ?       ?      ?              ?         
1 1 1 0   -13 1  o 77.707  2.2950 60.482  3.5649  61.891  5.1453  59.181  4.9439  78.576  3.2741 76.839  3.2170 1.736191       4.590078  
1 1 1 0   -13 2  o 232.982 6.9808 554.371 32.528  554.663 46.005  554.078 45.998  233.044 9.8705 232.919 9.8742 0.1246643      13.96158  
1 1 1 0   -13 3  o 258.192 7.7681 683.853 40.113  681.770 56.540  685.964 56.918  257.808 10.966 258.576 11.006 -0.7677917     15.53629  
1 1 1 0   -13 4  o 156.228 6.6000 248.512 20.614  244.456 28.681  252.846 29.649  154.934 9.2559 157.523 9.4111 -2.588440      13.20007  
1 1 1 0   -13 5  o 76.761  3.1994 58.642  4.8759  54.966  6.4438  63.567  7.4579  73.986  4.3548 79.537  4.6883 -5.551651      6.398777  
1 1 1 0   -13 6  o 75.630  3.1546 57.102  4.7487  60.977  7.1513  54.047  6.3510  77.901  4.5900 73.360  4.3287 4.541000       6.309172  
1 1 1 0   -13 7  o 121.157 5.0904 147.758 12.279  140.219 16.450  157.242 18.451  117.730 6.9865 124.583 7.4052 -6.853188      10.18074  
1 1 1 0   -13 8  o 141.513 5.9778 203.596 16.898  210.006 24.639  197.904 23.219  143.574 8.5807 139.451 8.3252 4.122772       11.95563  
1 1 1 0   -13 9  o 59.083  2.4607 35.026  2.9075  34.732  4.0799  35.329  4.1445  58.832  3.4674 59.334  3.4925 -0.5020027     4.921416  
1 1 1 0   -13 10 o 53.846  3.1734 0.0000  0.0000  ?       ?       29.093  3.4175  ?       ?      53.846  3.1734 ?              ?         
1 1 1 0   -13 11 o 158.501 4.7272 255.316 14.982  252.243 20.921  258.551 21.464  157.539 6.6400 159.462 6.7302 -1.922806      9.454390  
1 1 1 0   -13 12 f 103.170 3.0495 107.201 6.2895  109.188 9.0586  105.351 8.7393  104.085 4.3516 102.254 4.2733 1.830864       6.098958  
1 1 1 0   -13 13 o 90.670  3.3022 82.812  5.6134  82.325  6.8310  83.825  9.8508  90.423  3.7772 90.917  5.4175 -0.4931946     6.604320  
1 1 1 0   -13 14 o 48.243  1.4287 23.323  1.3784  23.507  1.9606  23.142  1.9384  48.431  2.0241 48.054  2.0169 0.3770790      2.857371  
1 1 1 0   -13 15 o 54.441  1.6107 29.651  1.7504  30.949  2.5738  28.534  2.3876  55.544  2.3169 53.338  2.2382 2.205425       3.221412  
1 1 1 0   -13 16 o 66.510  1.9653 44.418  2.6136  43.772  3.6451  45.101  3.7495  66.015  2.7608 67.006  2.7979 -0.9908752     3.930676  
1 1 1 0   -13 17 o 85.901  2.5524 74.349  4.3768  77.273  6.4304  71.826  5.9743  87.455  3.6764 84.347  3.5415 3.107666       5.104743  
1 1 1 0   -13 18 o 19.027  0.6511 3.5833  0.2463  4.0142  0.3738  3.2525  0.3275  20.027  0.9332 18.027  0.9083 1.999580       1.302243  
1 1 1 0   -13 19 f 58.201  1.7275 34.109  2.0100  34.784  2.8958  33.481  2.7922  58.753  2.4644 57.649  2.4217 1.103607       3.455099  
1 1 1 0   -13 20 o 49.242  1.4687 24.420  1.4458  23.949  2.0067  24.928  2.0848  48.753  2.0580 49.732  2.0960 -0.9789658     2.937493  
1 1 1 0   -13 21 o 13.823  0.6038 1.8815  0.1655  2.2334  0.2534  1.6198  0.2185  14.931  0.8485 12.716  0.8592 2.215631       1.207553  
1 1 1 0   -13 22 o 20.321  1.0202 0.0000  0.0000  ?       ?       4.1430  0.4146  ?       ?      20.321  1.0202 ?              ?         
1 1 1 0   -13 23 o 44.750  1.9203 20.619  1.7170  21.235  2.4954  20.065  2.3663  45.367  2.7502 44.133  2.6809 1.233517       3.840691  
1 1 1 0   -13 24 o 11.976  0.6886 1.4481  0.1623  1.7854  0.2336  1.1335  0.2257  13.336  0.8760 10.616  1.0628 2.719646       1.377278  
1 1 1 0   -13 25 o 11.959  0.6270 1.4286  0.1478  1.3861  0.1923  1.4903  0.2313  11.747  0.8183 12.171  0.9501 -0.4241991     1.253913  
1 1 1 0   -13 26 o 25.984  0.8949 6.8002  0.4613  7.1222  0.7049  6.5589  0.6101  26.502  1.3299 25.465  1.1979 1.036346       1.789819  
1 1 1 0   -13 27 f 4.8928  0.8259 0.3050  0.0923  0.4292  0.1074  -0.0437 0.1801  6.5293  0.8228 3.2563  1.4323 3.273030       1.651817  
1 1 1 0   -13 28 o 8.0052  0.8311 0.6469  0.1331  0.6469  0.1331  ?       ?       8.0052  0.8311 ?       ?      ?              ?         
1 1 1 0   -13 29 o 7.7373  0.8558 0.6864  0.1141  0.8003  0.1405  0.4651  0.1958  8.9012  0.7891 6.5733  1.5190 2.327892       1.711695  
1 1 1 0   -13 30 o 5.7603  1.0710 0.3516  0.1188  0.3516  0.1188  ?       ?       5.7603  1.0710 ?       ?      ?              ?         
1 1 1 0   -13 31 o 6.6948  0.9921 0.4600  0.1328  0.4600  0.1328  ?       ?       6.6948  0.9921 ?       ?      ?              ?         
1 1 1 0   -13 32 o 8.0821  0.8554 0.6323  0.1266  0.5616  0.1482  0.8234  0.2435  7.3695  1.0052 8.7947  1.3844 -1.425147      1.710814  
1 1 1 0   -13 33 o 2.6444  1.3025 0.0000  0.0000  ?       ?       -0.4621 0.2426  ?       ?      2.6444  1.3025 ?              ?         
1 1 1 0   -13 34 o 10.089  1.3539 0.0000  0.0000  ?       ?       1.0950  0.2732  ?       ?      10.089  1.3539 ?              ?         
1 1 1 0   -12 1  o 93.203  2.7455 86.950  5.1121  89.442  7.4431  84.726  7.0334  94.462  3.9397 91.944  3.8248 2.517548       5.490978  
1 1 1 0   -12 2  o 231.197 6.8821 541.808 31.820  546.002 45.326  537.732 44.683  232.068 9.7656 230.325 9.6999 1.743256       13.76425  
1 1 1 0   -12 3  o 62.583  1.8480 39.136  2.3095  38.046  3.1635  40.381  3.3795  61.653  2.5656 63.514  2.6604 -1.861431      3.695920  
1 1 1 0   -12 4  o 118.006 3.4816 139.613 8.2113  142.878 11.885  136.631 11.358  119.320 4.9801 116.691 4.8668 2.628510       6.963287  
1 1 1 0   -12 5  o 106.660 3.1382 114.089 6.6940  114.886 9.5299  113.312 9.4050  107.027 4.4521 106.293 4.4241 0.7336960      6.276450  
1 1 1 0   -12 6  o 98.486  2.8964 97.256  5.7052  97.231  8.0651  97.281  8.0716  98.473  4.0951 98.498  4.0973 -0.2512360E-01 5.792875  
1 1 1 0   -12 7  o 186.668 5.5311 352.044 20.640  345.675 28.663  358.905 29.746  184.934 7.7494 188.402 7.8942 -3.468048      11.06216  
1 1 1 0   -12 8  o 95.533  2.8154 91.557  5.3792  91.828  7.6261  91.289  7.5888  95.674  3.9855 95.393  3.9777 0.2807770      5.630771  
1 1 1 0   -12 9  o 93.323  2.7492 87.338  5.1288  89.027  7.3905  85.770  7.1234  94.190  3.9232 92.456  3.8523 1.733238       5.498320  
1 1 1 0   -12 10 o 125.304 5.2361 0.0000  0.0000  ?       ?       158.091 13.122  ?       ?      125.304 5.2361 ?              ?         
1 1 1 0   -12 11 o 67.130  1.9761 45.137  2.6516  46.088  3.8281  44.260  3.6764  67.808  2.8228 66.452  2.7662 1.355392       3.952239  
1 1 1 0   -12 12 o 116.127 3.4365 135.936 7.9789  133.942 11.116  138.056 11.460  115.256 4.8223 116.997 4.8974 -1.741333      6.873047  
1 1 1 0   -12 13 o 52.866  2.2148 28.003  2.3418  28.003  2.3418  ?       ?       52.866  2.2148 ?       ?      ?              ?         
1 1 1 0   -12 14 o 117.980 4.3191 141.568 9.5897  141.913 16.652  141.397 11.730  117.739 7.0716 118.222 4.9610 -0.4835739     8.638250  
1 1 1 0   -12 15 o 66.081  2.7686 44.014  3.6584  44.551  5.2328  43.502  5.1166  66.472  3.9361 65.691  3.8945 0.7814407      5.537145  
1 1 1 0   -12 16 o 80.141  3.3746 64.826  5.3911  68.359  8.0259  61.921  7.2772  82.096  4.8881 78.186  4.6538 3.910042       6.749192  
1 1 1 0   -12 17 o 74.294  3.1233 55.831  4.6407  56.064  6.5930  55.604  6.5333  74.445  4.4282 74.143  4.4059 0.3016815      6.246655  
1 1 1 0   -12 18 o 45.319  1.3536 20.547  1.2246  19.755  1.6713  21.465  1.7995  44.381  1.8829 46.257  1.9451 -1.875755      2.707191  
1 1 1 0   -12 19 o 52.523  1.5604 27.729  1.6391  27.836  2.3295  27.624  2.3067  52.622  2.2135 52.424  2.2001 0.1984062      3.120835  
1 1 1 0   -12 20 o 52.253  1.5596 27.506  1.6298  27.456  2.3073  27.556  2.3026  52.205  2.2098 52.302  2.2013 -0.9656906E-01 3.119117  
1 1 1 0   -12 21 o 18.408  0.9393 0.0000  0.0000  ?       ?       3.3946  0.3458  ?       ?      18.408  0.9393 ?              ?         
1 1 1 0   -12 22 o 23.144  0.7741 5.3542  0.3576  5.0321  0.4880  5.7278  0.5256  22.395  1.0896 23.892  1.0999 -1.497414      1.548255  
1 1 1 0   -12 23 o 19.966  0.9943 0.0000  0.0000  ?       ?       4.0011  0.3970  ?       ?      19.966  0.9943 ?              ?         
1 1 1 0   -12 24 o 30.476  0.9583 9.3213  0.5815  9.8595  0.8729  8.8920  0.7797  31.254  1.3965 29.697  1.3127 1.556911       1.916608  
1 1 1 0   -12 25 o 9.1313  0.7157 0.8366  0.1307  0.8366  0.1307  ?       ?       9.1313  0.7157 ?       ?      ?              ?         
1 1 1 0   -12 26 o 13.805  1.0379 0.0000  0.0000  ?       ?       1.9218  0.2866  ?       ?      13.805  1.0379 ?              ?         
1 1 1 0   -12 27 o 13.064  0.7018 1.7037  0.1812  2.1114  0.2708  1.3731  0.2439  14.470  0.9358 11.658  1.0461 2.812734       1.403590  
1 1 1 0   -12 28 o 7.0802  0.8381 0.5057  0.1187  0.5057  0.1187  ?       ?       7.0802  0.8381 ?       ?      ?              ?         
1 1 1 0   -12 29 o 2.5294  1.0853 -0.0040 0.0985  -0.0040 0.0985  ?       ?       2.5294  1.0853 ?       ?      ?              ?         
1 1 1 0   -12 30 o 8.2831  1.2362 0.0000  0.0000  ?       ?       0.7106  0.2048  ?       ?      8.2831  1.2362 ?              ?         
1 1 1 0   -12 33 f 11.190  0.9467 1.2949  0.2119  1.2949  0.2119  ?       ?       11.190  0.9467 ?       ?      ?              ?         
1 1 1 0   -12 34 o 7.2095  1.0325 0.6205  0.1350  0.6947  0.1639  0.4637  0.2383  8.1546  1.0047 6.2644  1.8041 1.890200       2.064976  
1 1 1 0   -11 1  o 175.714 5.1811 310.503 18.206  313.458 25.986  307.655 25.514  176.530 7.3603 174.898 7.2939 1.632523       10.36222  
1 1 1 0   -11 2  o 162.298 4.7922 264.646 15.554  266.770 22.141  262.577 21.856  162.938 6.7943 161.657 6.7600 1.281479       9.584355  
1 1 1 0   -11 3  o 65.759  1.9444 43.276  2.5572  43.127  3.6074  43.426  3.6255  65.645  2.7476 65.873  2.7519 -0.2274017     3.888747  
1 1 1 0   -11 4  o 138.759 4.0964 193.140 11.365  196.415 16.309  190.049 15.847  139.899 5.8287 137.619 5.7574 2.280029       8.192805  
1 1 1 0   -11 5  o 102.716 3.0194 105.705 6.2023  106.485 8.8338  104.948 8.7103  103.088 4.2846 102.343 4.2555 0.7454834      6.038760  
1 1 1 0   -11 6  o 127.483 3.7563 162.900 9.5708  166.929 13.848  159.216 13.243  128.986 5.3680 125.980 5.2559 3.006226       7.512628  
1 1 1 0   -11 7  o 95.452  2.8149 91.137  5.3664  88.515  7.3618  94.111  7.8391  93.992  3.9162 96.911  4.0445 -2.919624      5.629775  
1 1 1 0   -11 8  o 65.441  1.9247 42.836  2.5176  43.808  3.6391  41.943  3.4865  66.152  2.7506 64.730  2.6931 1.422447       3.849487  
1 1 1 0   -11 9  o 72.420  2.1514 52.529  3.1160  53.243  4.4170  51.820  4.3964  72.911  3.0290 71.929  3.0561 0.9819489      4.302823  
1 1 1 0   -11 10 o 165.419 6.9272 0.0000  0.0000  ?       ?       276.342 22.918  ?       ?      165.419 6.9272 ?              ?         
1 1 1 0   -11 11 o 77.843  2.2929 60.614  3.5634  58.650  4.8687  62.881  5.2294  76.491  3.1826 79.195  3.3016 -2.703667      4.585755  
1 1 1 0   -11 12 o 37.212  1.1078 13.820  0.8229  14.444  1.2093  13.283  1.1231  37.991  1.5916 36.433  1.5413 1.558266       2.215568  
1 1 1 0   -11 13 o 144.888 6.0875 212.675 17.640  212.675 17.640  ?       ?       144.888 6.0875 ?       ?      ?              ?         
1 1 1 0   -11 14 o 58.292  1.7186 33.994  2.0005  35.199  2.9296  32.940  2.7383  59.256  2.4720 57.328  2.3883 1.928074       3.437236  
1 1 1 0   -11 15 o 24.580  0.7563 5.8384  0.3626  6.9800  0.5989  5.1778  0.4556  26.411  1.1337 22.749  1.0013 3.662214       1.512577  
1 1 1 0   -11 16 o 14.163  0.5640 2.0102  0.1591  2.0492  0.2162  1.9643  0.2348  14.313  0.7553 14.012  0.8379 0.3004093      1.128037  
1 1 1 0   -11 17 o 66.091  1.9528 43.874  2.5811  44.184  3.6762  43.573  3.6249  66.320  2.7716 65.862  2.7519 0.4580002      3.905693  
1 1 1 0   -11 18 o 75.349  2.2300 57.012  3.3540  59.334  4.9320  55.014  4.5747  76.763  3.2124 73.935  3.0937 2.828476       4.459932  
1 1 1 0   -11 19 o 27.997  1.2945 7.7314  0.7149  8.6407  1.1287  7.1223  0.9238  29.344  1.9232 26.650  1.7332 2.693909       2.588953  
1 1 1 0   -11 20 o 31.113  1.4145 9.6925  0.8786  9.1005  1.2005  10.375  1.2892  30.094  1.9946 32.132  2.0062 -2.037703      2.828959  
1 1 1 0   -11 21 o 38.821  2.3785 0.0000  0.0000  ?       ?       15.224  1.8467  ?       ?      38.821  2.3785 ?              ?         
1 1 1 0   -11 22 f 41.712  1.2643 17.484  1.0518  18.232  1.5587  16.859  1.4251  42.520  1.8329 40.904  1.7420 1.616112       2.528684  
1 1 1 0   -11 23 o 6.3941  0.7577 0.4432  0.0846  0.4817  0.1021  0.3584  0.1515  6.9341  0.7360 5.8541  1.3246 1.080087       1.515335  
1 1 1 0   -11 24 o 25.916  0.8668 6.7222  0.4456  7.0609  0.6817  6.4696  0.5888  26.473  1.2876 25.358  1.1609 1.114943       1.733654  
1 1 1 0   -11 25 f 9.1916  0.6992 0.8473  0.1285  0.8473  0.1285  ?       ?       9.1916  0.6992 ?       ?      ?              ?         
1 1 1 0   -11 26 o 10.867  0.9195 0.0000  0.0000  ?       ?       1.1879  0.1998  ?       ?      10.867  0.9195 ?              ?         
1 1 1 0   -11 27 o 10.721  0.5968 1.1510  0.1247  1.1324  0.1588  1.1808  0.2014  10.616  0.7480 10.826  0.9302 -0.2100697     1.193592  
1 1 1 0   -11 28 o 12.093  0.8020 1.4731  0.1940  1.4731  0.1940  ?       ?       12.093  0.8020 ?       ?      ?              ?         
1 1 1 0   -11 29 o 10.282  0.7145 1.0943  0.1402  1.5084  0.2024  0.7121  0.1944  12.215  0.8284 8.3490  1.1644 3.866176       1.429062  
1 1 1 0   -11 30 o 7.4130  0.8994 0.6860  0.1186  0.9932  0.1547  0.2478  0.1848  9.9050  0.7807 4.9210  1.6205 4.984074       1.798724  
1 1 1 0   -11 31 o 9.2812  0.7132 0.7784  0.1165  0.6743  0.1326  1.1319  0.2442  8.1323  0.8150 10.430  1.1707 -2.297928      1.426450  
1 1 1 0   -11 32 o 3.8053  1.0061 0.1315  0.0981  0.1689  0.1099  -0.0161 0.2180  4.0004  1.2433 3.6101  1.5820 0.3903043      2.012118  
1 1 1 0   -11 33 o 6.9988  1.0173 0.5487  0.1315  0.5722  0.1604  0.5005  0.2296  7.4031  1.0834 6.5945  1.7221 0.8086629      2.034560  
1 1 1 0   -11 34 o 4.8942  1.3649 0.2694  0.1386  0.2694  0.1386  ?       ?       4.8942  1.3649 ?       ?      ?              ?         
1 1 1 0   -11 35 o 5.0446  1.0339 0.1400  0.1171  -0.0179 0.1348  0.6245  0.2362  2.8040  1.2360 7.2852  1.6577 -4.481242      2.067771  
1 1 1 0   -10 1  o 424.535 12.744 1844.70 108.207 1850.29 153.511 1839.18 152.548 425.158 18.053 423.913 17.993 1.245178       25.48863  
1 1 1 0   -10 2  o 434.494 13.047 1932.21 113.360 1954.76 162.097 1910.63 158.592 436.920 18.550 432.068 18.353 4.852295       26.09449  
1 1 1 0   -10 3  o 160.712 4.7289 259.063 15.199  257.308 21.356  260.865 21.636  160.162 6.6669 161.262 6.7085 -1.100052      9.457870  
1 1 1 0   -10 4  o 201.129 5.9281 406.471 23.842  411.160 34.091  401.981 33.357  202.259 8.4277 199.999 8.3394 2.259766       11.85623  
1 1 1 0   -10 5  o 231.590 6.8376 539.868 31.656  530.971 43.986  549.427 45.595  229.628 9.5777 233.553 9.7611 -3.925232      13.67521  
1 1 1 0   -10 6  o 252.156 7.4677 641.786 37.659  645.265 53.554  638.383 52.967  252.825 10.591 251.486 10.531 1.338531       14.93546  
1 1 1 0   -10 7  o 330.276 9.8735 1110.92 65.196  1129.10 93.720  1093.87 90.755  332.842 14.079 327.710 13.847 5.132599       19.74701  
1 1 1 0   -10 8  o 55.674  1.6478 31.001  1.8343  31.612  2.6303  30.423  2.5593  56.208  2.3398 55.141  2.3207 1.067261       3.295540  
1 1 1 0   -10 9  o 187.101 5.5331 352.646 20.699  357.837 29.696  347.741 28.868  188.430 7.8799 185.773 7.7696 2.656906       11.06619  
1 1 1 0   -10 10 o 132.715 4.7706 179.176 12.140  170.796 20.024  184.045 15.265  130.097 7.6959 135.332 5.6397 -5.234940      9.541147  
1 1 1 0   -10 11 o 69.659  2.0521 48.567  2.8572  47.598  3.9589  49.619  4.1276  68.936  2.8715 70.382  2.9323 -1.445915      4.104111  
1 1 1 0   -10 12 o 110.437 3.2571 122.518 7.1915  120.593 10.009  124.571 10.339  109.546 4.5685 111.328 4.6437 -1.782951      6.514185  
1 1 1 0   -10 13 o 75.087  2.6915 57.294  3.8906  59.281  4.9277  54.006  6.3397  76.881  3.2048 73.292  4.3250 3.588676       5.382919  
1 1 1 0   -10 14 o 89.770  2.6487 80.902  4.7512  83.090  6.8977  78.927  6.5538  90.917  3.7934 88.622  3.6976 2.294930       5.297368  
1 1 1 0   -10 15 o 15.903  0.7729 2.5297  0.2458  2.5297  0.2458  ?       ?       15.903  0.7729 ?       ?      ?              ?         
1 1 1 0   -10 16 o 15.474  0.5658 2.3527  0.1735  2.7352  0.2683  2.0779  0.2274  16.536  0.8113 14.413  0.7890 2.123167       1.131671  
1 1 1 0   -10 17 o 97.296  2.8860 95.579  5.6159  95.774  7.9503  95.385  7.9339  97.395  4.0815 97.197  4.0813 0.1977539      5.772009  
1 1 1 0   -10 18 o 73.039  2.1601 53.636  3.1554  53.526  4.4553  53.747  4.4695  72.964  3.0531 73.114  3.0565 -0.1500778     4.320138  
1 1 1 0   -10 19 o 23.417  0.7908 5.4911  0.3701  5.4333  0.5325  5.5451  0.5147  23.297  1.1428 23.536  1.0934 -0.2395973     1.581567  
1 1 1 0   -10 20 o 9.4544  0.5594 0.8650  0.1017  0.7955  0.1253  0.9992  0.1741  8.9168  0.7024 9.9921  0.8709 -1.075334      1.118870  
1 1 1 0   -10 21 o 16.121  0.6280 2.5710  0.2012  2.9005  0.3059  2.3199  0.2671  17.020  0.8988 15.222  0.8772 1.798126       1.255908  
1 1 1 0   -10 22 o 42.333  1.8657 18.193  1.5783  18.298  2.2808  18.096  2.1864  42.438  2.6872 42.227  2.5888 0.2106400      3.731366  
1 1 1 0   -10 23 o 35.273  1.6462 12.370  1.1480  10.819  1.4934  14.611  1.7951  32.638  2.2878 37.908  2.3677 -5.269943      3.292414  
1 1 1 0   -10 24 o 22.409  1.0258 5.2166  0.4299  5.5375  0.5318  4.6116  0.7302  23.470  1.1329 21.347  1.7103 2.123125       2.051501  
1 1 1 0   -10 25 o 25.890  0.8748 6.5417  0.4404  7.6612  0.7326  5.9079  0.5512  27.555  1.3293 24.226  1.1375 3.328440       1.749567  
1 1 1 0   -10 26 o 5.2081  1.3948 0.0000  0.0000  ?       ?       0.2843  0.1482  ?       ?      5.2081  1.3948 ?              ?         
1 1 1 0   -10 27 o 13.880  0.8733 0.0000  0.0000  ?       ?       1.9383  0.2424  ?       ?      13.880  0.8733 ?              ?         
1 1 1 0   -10 28 o 13.509  0.6410 1.8368  0.1729  1.9973  0.2505  1.6906  0.2389  14.074  0.8898 12.945  0.9229 1.129643       1.281988  
1 1 1 0   -10 29 o 6.6579  1.3462 0.0000  0.0000  ?       ?       0.4708  0.1730  ?       ?      6.6579  1.3462 ?              ?         
1 1 1 0   -10 30 o 2.9724  1.3460 0.0000  0.0000  ?       ?       -0.0860 0.1717  ?       ?      2.9724  1.3460 ?              ?         
1 1 1 0   -10 32 o 12.669  1.1701 0.0000  0.0000  ?       ?       1.6757  0.2965  ?       ?      12.669  1.1701 ?              ?         
1 1 1 0   -10 33 o 14.317  1.2256 0.0000  0.0000  ?       ?       2.1638  0.3510  ?       ?      14.317  1.2256 ?              ?         
1 1 1 0   -10 34 o 7.9732  1.0354 0.8399  0.1560  1.2312  0.2031  0.2771  0.2436  10.874  0.9338 5.0728  1.8482 5.800780       2.070724  
1 1 1 0   -10 35 o 7.0371  1.1574 0.5300  0.1629  0.5300  0.1629  ?       ?       7.0371  1.1574 ?       ?      ?              ?         
1 1 1 0   -9  1  o 267.478 7.8999 719.623 42.219  701.071 58.156  740.295 61.388  263.863 11.020 271.092 11.322 -7.228943      15.79983  
1 1 1 0   -9  2  o 186.609 5.4937 349.414 20.503  351.252 29.152  347.615 28.841  187.092 7.7909 186.125 7.7477 0.9676208      10.98749  
1 1 1 0   -9  3  o 186.585 5.4971 349.345 20.514  348.943 28.985  349.748 29.036  186.478 7.7718 186.693 7.7764 -0.2145691     10.99420  
1 1 1 0   -9  4  o 269.381 7.9626 730.860 42.896  726.062 60.227  735.801 61.111  268.492 11.216 270.271 11.306 -1.779114      15.92516  
1 1 1 0   -9  5  o 166.621 4.9216 278.408 16.401  279.361 23.199  277.456 23.189  166.907 6.9498 166.336 6.9707 0.5712891      9.843266  
1 1 1 0   -9  6  o 298.907 8.8505 902.036 52.908  906.226 75.120  897.912 74.531  299.591 12.537 298.223 12.496 1.368103       17.70098  
1 1 1 0   -9  7  o 161.717 4.7604 262.264 15.393  265.979 22.064  258.742 21.485  162.829 6.7753 160.605 6.6889 2.224136       9.520805  
1 1 1 0   -9  8  o 415.447 12.559 1771.22 104.348 1760.21 146.580 1782.55 148.580 414.177 17.695 416.717 17.827 -2.540588      25.11858  
1 1 1 0   -9  9  o 77.316  2.2839 59.814  3.5306  60.986  5.0655  58.707  4.9236  78.052  3.2450 76.580  3.2147 1.471352       4.567718  
1 1 1 0   -9  10 o 59.325  1.7572 35.159  2.0826  33.953  2.8643  36.511  3.0335  58.248  2.4587 60.401  2.5111 -2.153698      3.514433  
1 1 1 0   -9  11 o 219.339 6.5138 487.087 28.564  479.788 39.765  494.868 41.058  217.665 9.1344 221.012 9.2887 -3.347076      13.02752  
1 1 1 0   -9  12 o 139.646 4.1246 196.333 11.519  197.375 16.381  195.314 16.202  140.010 5.8499 139.283 5.8161 0.7273560      8.249125  
1 1 1 0   -9  13 o 86.760  2.5579 75.445  4.4353  77.199  6.4207  73.844  6.1340  87.720  3.6598 85.799  3.5746 1.921150       5.115850  
1 1 1 0   -9  14 o 41.878  1.5230 17.293  1.1800  18.274  2.1469  16.868  1.4124  42.705  2.5136 41.052  1.7203 1.653419       3.045913  
1 1 1 0   -9  15 o 92.040  2.7185 85.017  4.9960  88.084  7.3210  82.344  6.8349  93.581  3.9115 90.499  3.7763 3.082733       5.436938  
1 1 1 0   -9  16 o 130.816 3.8913 173.510 10.179  175.795 14.584  171.340 14.212  131.643 5.5393 129.988 5.4668 1.654755       7.782626  
1 1 1 0   -9  17 o 45.219  1.3442 20.334  1.2086  21.860  1.8330  19.161  1.6074  46.706  1.9623 43.733  1.8378 2.972996       2.688498  
1 1 1 0   -9  18 o 101.409 3.0065 103.932 6.0973  103.147 8.5572  104.740 8.6901  101.025 4.2352 101.794 4.2685 -0.7685852     6.013076  
1 1 1 0   -9  19 o 60.686  1.7992 36.997  2.1837  36.855  3.0819  37.140  3.0945  60.568  2.5442 60.803  2.5447 -0.2342072     3.598375  
1 1 1 0   -9  20 o 44.648  1.3398 20.005  1.1964  19.806  1.6860  20.208  1.6980  44.424  1.8976 44.873  1.8920 -0.4493141     2.679649  
1 1 1 0   -9  21 o 32.647  1.0105 10.682  0.6591  10.834  0.9562  10.544  0.9099  32.866  1.4546 32.428  1.4029 0.4384422      2.020936  
1 1 1 0   -9  22 o 62.930  1.8851 40.161  2.3726  40.245  3.3716  40.078  3.3393  62.992  2.6762 62.869  2.6558 0.1236763      3.770290  
1 1 1 0   -9  23 o 9.7400  0.5552 0.9541  0.1077  1.0173  0.1494  0.8856  0.1555  10.078  0.7410 9.4017  0.8269 0.6764584      1.110339  
1 1 1 0   -9  24 o 11.884  3.2931 1.5168  0.8092  1.5168  0.8092  ?       ?       11.884  3.2931 ?       ?      ?              ?         
1 1 1 0   -9  25 o 5.8193  1.8382 -0.2016 0.4292  -0.7397 0.7810  0.0311  0.5137  5.7496  2.6947 5.8891  2.5009 -0.1395531     3.676404  
1 1 1 0   -9  26 f 9.3048  2.1831 0.6332  0.4483  1.5555  0.8746  0.3044  0.5222  11.859  3.4692 6.7511  2.6513 5.107493       4.366289  
1 1 1 0   -9  27 o 9.5985  0.9488 0.0000  0.0000  ?       ?       0.9279  0.1821  ?       ?      9.5985  0.9488 ?              ?         
1 1 1 0   -9  28 o 11.984  0.9077 0.0000  0.0000  ?       ?       1.4481  0.2176  ?       ?      11.984  0.9077 ?              ?         
1 1 1 0   -9  29 o 13.258  0.6443 1.7547  0.1697  2.0204  0.2583  1.5531  0.2250  14.128  0.9141 12.388  0.9082 1.740378       1.288540  
1 1 1 0   -9  30 o 4.8938  0.7052 0.2751  0.0948  0.5488  0.1187  -0.2077 0.1576  7.3671  0.8055 2.4205  1.1577 4.946600       1.410413  
1 1 1 0   -9  31 f 8.9024  0.8889 0.8569  0.1364  1.5244  0.2067  0.3423  0.1815  12.227  0.8451 5.5775  1.5641 6.649740       1.777822  
1 1 1 0   -9  32 o 10.538  0.7323 1.1936  0.1473  1.3740  0.1925  0.9388  0.2288  11.599  0.8299 9.4777  1.2068 2.120858       1.464649  
1 1 1 0   -9  33 o 2.2895  0.7849 -0.1696 0.0950  -0.1158 0.1067  -0.3747 0.2085  2.0680  0.9757 2.5111  1.2299 -0.4430449     1.569899  
1 1 1 0   -9  34 o 6.0976  0.8700 0.4915  0.1246  0.8098  0.1577  -0.0377 0.2034  8.8399  0.8920 3.3554  1.4940 5.484571       1.740046  
1 1 1 0   -9  35 o 4.3272  1.0365 0.0627  0.1056  -0.0496 0.1197  0.4574  0.2243  2.4847  1.1245 6.1698  1.7416 -3.685150      2.073079  
1 1 1 0   -8  1  o 117.951 3.4706 139.333 8.1852  137.547 11.425  141.216 11.733  117.176 4.8750 118.726 4.9411 -1.549469      6.941179  
1 1 1 0   -8  2  o 100.814 2.9610 101.772 5.9702  101.530 8.4205  102.018 8.4659  100.693 4.1813 100.935 4.1938 -0.2414169     5.922055  
1 1 1 0   -8  3  o 163.188 4.8036 267.234 15.677  268.160 22.240  266.319 22.104  163.468 6.8024 162.908 6.7841 0.5605469      9.607155  
1 1 1 0   -8  4  o 96.866  2.8462 93.935  5.5139  93.622  7.7706  94.252  7.8253  96.704  4.0178 97.028  4.0325 -0.3243484     5.692414  
1 1 1 0   -8  5  o 258.097 7.6302 670.862 39.376  680.336 56.490  661.907 54.915  259.855 10.869 256.339 10.711 3.515961       15.26034  
1 1 1 0   -8  6  o 223.092 6.5718 499.609 29.294  513.268 42.573  487.328 40.370  225.969 9.4201 220.215 9.1660 5.754028       13.14357  
1 1 1 0   -8  7  o 93.944  2.7601 88.309  5.1849  87.226  7.2449  89.446  7.4236  93.354  3.8803 94.534  3.9264 -1.179741      5.520276  
1 1 1 0   -8  8  o 396.116 11.828 1596.69 93.687  1579.12 131.018 1615.07 134.019 393.927 16.630 398.304 16.824 -4.377563      23.65554  
1 1 1 0   -8  9  o 376.125 13.940 1457.70 98.710  1457.22 120.899 1458.67 170.958 377.943 15.994 374.307 22.837 3.635925       27.88059  
1 1 1 0   -8  10 o 85.657  3.5598 73.550  6.0977  72.885  8.5439  74.240  8.7052  85.264  5.0102 86.051  5.0582 -0.7870483     7.119527  
1 1 1 0   -8  11 o 99.705  4.1539 99.811  8.2815  101.009 11.860  98.670  11.569  100.286 5.9129 99.124  5.8358 1.162720       8.307795  
1 1 1 0   -8  12 o 73.633  3.0655 54.269  4.5069  56.314  6.6076  52.489  6.1630  74.923  4.4096 72.342  4.2596 2.581017       6.130951  
1 1 1 0   -8  13 o 80.065  2.8784 64.749  4.3935  62.953  7.3821  65.733  5.4671  79.155  4.6630 80.975  3.3758 -1.819794      5.756724  
1 1 1 0   -8  14 o 130.704 3.8688 172.161 10.112  173.967 14.466  170.436 14.140  131.367 5.5058 130.040 5.4368 1.326828       7.737680  
1 1 1 0   -8  15 o 72.015  2.1274 51.943  3.0598  53.562  4.4721  50.519  4.1955  73.065  3.0604 70.966  2.9560 2.098526       4.254826  
1 1 1 0   -8  16 o 79.217  2.3424 63.004  3.7092  64.287  5.3532  61.820  5.1442  79.988  3.3462 78.446  3.2789 1.542328       4.684872  
1 1 1 0   -8  17 o 31.678  1.3610 0.0000  0.0000  ?       ?       10.044  0.8623  ?       ?      31.678  1.3610 ?              ?         
1 1 1 0   -8  18 o 79.062  2.3377 62.875  3.6945  64.108  5.3288  61.733  5.1267  79.803  3.3387 78.321  3.2729 1.481979       4.675304  
1 1 1 0   -8  19 f 38.018  1.1613 14.462  0.8825  13.947  1.2248  15.018  1.2728  37.315  1.6411 38.721  1.6435 -1.406261      2.322606  
1 1 1 0   -8  20 o 33.873  1.0453 11.496  0.7081  11.243  0.9960  11.755  1.0067  33.496  1.4868 34.251  1.4697 -0.7548141     2.090557  
1 1 1 0   -8  21 o 18.057  0.6549 3.2439  0.2353  3.4587  0.3546  3.0748  0.3146  18.587  0.9539 17.526  0.8976 1.060869       1.309805  
1 1 1 0   -8  22 o 22.880  0.7961 5.1397  0.3568  5.7670  0.5773  4.7519  0.4540  23.982  1.2036 21.777  1.0423 2.205570       1.592164  
1 1 1 0   -8  23 f 32.169  1.4001 0.0000  0.0000  ?       ?       10.403  0.9008  ?       ?      32.169  1.4001 ?              ?         
1 1 1 0   -8  24 o 4.1028  1.0283 0.1756  0.0843  0.1756  0.0843  ?       ?       4.1028  1.0283 ?       ?      ?              ?         
1 1 1 0   -8  25 o 13.262  0.8101 1.7642  0.2149  1.7642  0.2149  ?       ?       13.262  0.8101 ?       ?      ?              ?         
1 1 1 0   -8  26 o 28.784  1.3906 7.6103  0.6052  9.9315  1.5402  7.1865  0.6581  30.893  2.4927 26.675  1.2336 4.217514       2.781257  
1 1 1 0   -8  27 o 17.414  1.7322 2.5418  0.5256  5.1021  1.0851  1.7572  0.6007  22.059  2.4596 12.768  2.4397 9.290749       3.464320  
1 1 1 0   -8  28 o 20.796  1.6401 3.8336  0.6143  6.4462  1.2497  3.0012  0.7054  24.623  2.5377 16.968  2.0785 7.655064       3.280256  
1 1 1 0   -8  29 o 5.9826  0.7755 0.4317  0.1035  0.7980  0.1389  -0.0256 0.1552  8.8950  0.7808 3.0702  1.3401 5.824828       1.550972  
1 1 1 0   -8  30 o 13.536  0.8752 1.8556  0.2369  1.8556  0.2369  ?       ?       13.536  0.8752 ?       ?      ?              ?         
1 1 1 0   -8  31 o 13.306  0.6223 1.8078  0.1621  1.8106  0.2092  1.8036  0.2565  13.347  0.7835 13.265  0.9669 0.8165932E-01  1.244562  
1 1 1 0   -8  32 o 8.9094  0.6828 0.8504  0.1118  0.9157  0.1371  0.7212  0.1929  9.4943  0.7223 8.3244  1.1589 1.169900       1.365526  
1 1 1 0   -8  33 o 5.5216  0.9731 0.3351  0.0975  0.3366  0.1128  0.3306  0.1935  5.6108  1.0442 5.4323  1.6424 0.1784921      1.946206  
1 1 1 0   -8  34 o 4.3536  0.9774 0.2174  0.1026  0.2850  0.1208  0.0428  0.1943  5.0813  1.2056 3.6260  1.5388 1.455341       1.954835  
1 1 1 0   -8  35 o 10.963  0.7967 1.3081  0.1671  1.3869  0.2125  1.1806  0.2704  11.518  0.9225 10.408  1.2992 1.110516       1.593373  
1 1 1 0   -7  1  o 46.564  1.3728 21.693  1.2784  21.784  1.8155  21.603  1.8005  46.661  1.9454 46.467  1.9374 0.1939774      2.745594  
1 1 1 0   -7  2  o 46.299  1.3617 21.411  1.2592  22.124  1.8386  20.781  1.7282  47.024  1.9550 45.574  1.8960 1.449242       2.723359  
1 1 1 0   -7  3  o 211.705 6.2793 452.866 26.576  444.836 36.948  461.474 38.255  209.781 8.8063 213.630 8.9536 -3.848694      12.55859  
1 1 1 0   -7  4  o 230.889 6.8512 539.335 31.637  538.945 44.721  539.724 44.762  230.806 9.6881 230.972 9.6900 -0.1662140     13.70238  
1 1 1 0   -7  5  o 167.903 4.9473 283.285 16.613  284.771 23.615  281.829 23.375  168.337 7.0141 167.469 6.9789 0.8676300      9.894592  
1 1 1 0   -7  6  o 83.606  2.4553 69.941  4.1045  70.921  5.8872  69.014  5.7254  84.175  3.4970 83.037  3.4475 1.138130       4.910643  
1 1 1 0   -7  7  o 110.945 3.2601 123.138 7.2286  120.487 9.9970  126.044 10.465  109.696 4.5567 112.193 4.6637 -2.497696      6.520238  
1 1 1 0   -7  8  o 141.049 4.1446 199.201 11.686  195.379 16.209  203.338 16.863  139.644 5.8035 142.454 5.9186 -2.810181      8.289216  
1 1 1 0   -7  9  o 182.593 5.3803 334.622 19.648  335.862 27.870  333.398 27.703  182.928 7.6178 182.257 7.5999 0.6707153      10.76058  
1 1 1 0   -7  10 o 365.632 10.932 1362.93 79.928  1377.56 114.269 1348.91 111.841 367.513 15.546 363.750 15.373 3.762604       21.86378  
1 1 1 0   -7  11 o 170.893 5.0446 293.053 17.213  303.702 25.233  283.783 23.541  173.774 7.2602 168.012 7.0059 5.762207       10.08927  
1 1 1 0   -7  12 o 138.542 4.0858 192.726 11.317  195.977 16.277  189.684 15.745  139.667 5.8270 137.417 5.7290 2.250351       8.171577  
1 1 1 0   -7  13 o 200.727 5.9681 408.172 23.950  401.180 33.306  415.660 34.464  198.970 8.3695 202.484 8.5103 -3.513687      11.93626  
1 1 1 0   -7  14 o 68.201  2.8420 46.573  3.8684  48.512  5.6975  44.914  5.2691  69.509  4.0984 66.892  3.9385 2.617126       5.684076  
1 1 1 0   -7  15 o 198.683 8.6368 413.804 34.310  408.314 47.859  419.609 49.214  197.396 12.122 199.969 12.305 -2.572723      17.27354  
1 1 1 0   -7  16 o 17.437  0.6339 2.9157  0.2154  3.6158  0.3574  2.5166  0.2699  19.012  0.9400 15.861  0.8508 3.150555       1.267843  
1 1 1 0   -7  17 o 32.289  0.9921 10.378  0.6386  9.7341  0.8618  11.162  0.9511  31.185  1.3818 33.393  1.4241 -2.207811      1.984255  
1 1 1 0   -7  18 o 65.555  1.9440 43.097  2.5457  44.414  3.7115  41.927  3.4984  66.495  2.7908 64.615  2.7071 1.880135       3.888053  
1 1 1 0   -7  19 o 50.866  1.5175 25.943  1.5438  25.877  2.1879  26.010  2.1786  50.800  2.1535 50.931  2.1388 -0.1313362     3.035076  
1 1 1 0   -7  20 f 89.307  2.6574 80.744  4.7464  80.445  6.6885  81.048  6.7366  89.142  3.7516 89.472  3.7646 -0.3296356     5.314790  
1 1 1 0   -7  21 o 80.977  2.4165 66.460  3.9135  66.695  5.5616  66.229  5.5079  81.116  3.4282 80.839  3.4067 0.2772522      4.833009  
1 1 1 0   -7  22 o 38.405  1.1788 14.662  0.8965  15.927  1.3888  13.759  1.1738  39.800  1.7447 37.010  1.5857 2.789734       2.357608  
1 1 1 0   -7  23 o 20.304  0.7661 3.9921  0.3014  4.7039  0.5069  3.6030  0.3748  21.650  1.1707 18.957  0.9885 2.692642       1.532269  
1 1 1 0   -7  24 o 16.808  0.6782 2.5885  0.2138  3.5721  0.3952  2.1816  0.2542  18.864  1.0476 14.751  0.8617 4.112576       1.356467  
1 1 1 0   -7  25 o 23.252  0.8348 5.4329  0.3843  5.5089  0.5885  5.3764  0.5074  23.383  1.2584 23.121  1.0973 0.2620220      1.669621  
1 1 1 0   -7  26 o 40.468  1.2885 16.689  1.0379  17.133  1.5538  16.331  1.3946  40.916  1.8987 40.020  1.7424 0.8963585      2.577006  
1 1 1 0   -7  27 o 24.748  0.8546 5.7769  0.4004  7.5278  0.7211  4.9967  0.4814  27.246  1.3234 22.249  1.0818 4.997108       1.709263  
1 1 1 0   -7  28 f 7.4606  3.3015 -0.1107 0.9746  -0.1107 0.9746  ?       ?       7.4606  3.3015 ?       ?      ?              ?         
1 1 1 0   -7  29 o 10.807  2.0940 1.4940  0.5624  0.0223  0.9891  2.1969  0.6836  7.5693  3.3408 14.045  2.5255 -6.475796      4.187947  
1 1 1 0   -7  30 o 4.4412  1.3536 -0.0066 0.2231  0.1971  0.2378  -1.5030 0.6444  4.8526  1.8169 4.0298  2.0069 0.8228216      2.707126  
1 1 1 0   -7  31 o 5.0982  0.6503 0.2818  0.0998  0.6651  0.1259  -0.3655 0.1636  8.0910  0.7779 2.1055  1.0423 5.985477       1.300637  
1 1 1 0   -7  32 o 5.4412  0.7719 0.4010  0.0976  0.6338  0.1194  -0.0666 0.1692  7.8935  0.7564 2.9889  1.3457 4.904694       1.543748  
1 1 1 0   -7  35 o 6.1382  0.8393 0.5086  0.1291  0.8826  0.1621  -0.1403 0.2135  9.2072  0.8802 3.0693  1.4294 6.137946       1.678661  
1 1 1 0   -6  1  o 102.184 4.2596 102.412 8.5487  93.022  10.916  117.307 13.748  96.287  5.6683 108.081 6.3599 -11.79375      8.519272  
1 1 1 0   -6  2  o 44.898  1.8662 20.169  1.6755  20.387  2.3962  19.960  2.3437  45.136  2.6544 44.661  2.6239 0.4754715      3.732367  
1 1 1 0   -6  3  o 136.477 5.7016 187.592 15.561  186.045 21.832  189.191 22.187  135.908 8.0317 137.045 8.0946 -1.136719      11.40317  
1 1 1 0   -6  4  o 144.700 6.0584 211.295 17.526  207.828 24.373  215.008 25.220  143.484 8.4933 145.917 8.6419 -2.433411      12.11689  
1 1 1 0   -6  5  o 196.417 8.3119 392.286 32.559  411.864 48.286  375.962 44.091  200.804 12.023 192.031 11.480 8.773560       16.62381  
1 1 1 0   -6  6  o 222.913 9.4553 507.487 42.134  498.513 58.516  517.149 60.719  220.913 13.244 224.912 13.498 -3.999847      18.91064  
1 1 1 0   -6  7  o 67.269  2.4502 44.245  3.0205  42.758  3.5816  47.907  5.6209  65.370  2.7395 69.168  4.0632 -3.797913      4.900489  
1 1 1 0   -6  8  o 173.909 5.1191 303.213 17.796  297.316 24.684  309.596 25.679  172.154 7.1692 175.663 7.3091 -3.508240      10.23821  
1 1 1 0   -6  9  o 248.199 7.3221 619.815 36.346  621.588 51.581  618.067 51.223  248.548 10.377 247.849 10.333 0.6985779      14.64426  
1 1 1 0   -6  10 o 224.819 6.6336 508.192 29.813  518.141 42.972  498.959 41.396  226.927 9.4682 222.712 9.2937 4.215103       13.26722  
1 1 1 0   -6  11 o 73.638  2.1679 54.254  3.1919  55.083  4.5814  53.472  4.4495  74.184  3.0878 73.093  3.0437 1.091347       4.335781  
1 1 1 0   -6  12 o 106.051 3.1182 112.735 6.6137  112.788 9.3559  112.681 9.3504  106.076 4.4100 106.026 4.4095 0.5010986E-01  6.236316  
1 1 1 0   -6  13 o 145.504 4.2947 213.012 12.497  211.756 17.572  214.296 17.777  145.073 6.0563 145.936 6.0909 -0.8623810     8.589392  
1 1 1 0   -6  14 o 138.706 4.0997 193.764 11.368  190.487 15.803  197.277 16.366  137.500 5.7466 139.911 5.8487 -2.410431      8.199429  
1 1 1 0   -6  15 o 152.105 4.5163 234.117 13.738  232.193 19.273  236.104 19.588  151.478 6.3615 152.733 6.4124 -1.255814      9.032612  
1 1 1 0   -6  16 o 67.306  2.8128 45.571  3.7863  45.656  5.3667  45.487  5.3425  67.368  3.9832 67.244  3.9725 0.1240463      5.625504  
1 1 1 0   -6  17 o 96.453  4.0660 94.394  7.8365  92.135  10.811  96.895  11.376  95.258  5.6746 97.648  5.8249 -2.390038      8.132010  
1 1 1 0   -6  18 o 37.027  1.1314 13.675  0.8359  12.939  1.1364  14.544  1.2340  35.945  1.5807 38.109  1.6191 -2.163307      2.262775  
1 1 1 0   -6  19 o 113.280 3.3720 129.967 7.6376  128.022 10.653  132.024 10.956  112.418 4.7381 114.142 4.7992 -1.724846      6.744015  
1 1 1 0   -6  20 o 64.419  1.9161 41.725  2.4676  40.829  3.4288  42.687  3.5542  63.705  2.6911 65.132  2.7284 -1.427460      3.832288  
1 1 1 0   -6  21 o 65.526  1.9543 43.264  2.5596  42.231  3.5447  44.390  3.7000  64.714  2.7387 66.338  2.7888 -1.623703      3.908696  
1 1 1 0   -6  22 o 49.872  1.5078 25.035  1.5028  24.199  2.0758  25.955  2.1784  49.001  2.1181 50.742  2.1465 -1.741390      3.015585  
1 1 1 0   -6  23 o 48.008  1.4595 23.295  1.4013  22.974  1.9764  23.621  1.9870  47.673  2.0729 48.344  2.0551 -0.6710663     2.918922  
1 1 1 0   -6  24 o 40.246  1.2626 16.355  1.0156  15.602  1.4119  17.164  1.4620  39.283  1.7971 41.208  1.7740 -1.925663      2.525191  
1 1 1 0   -6  25 o 18.424  1.0041 0.0000  0.0000  ?       ?       3.4108  0.3700  ?       ?      18.424  1.0041 ?              ?         
1 1 1 0   -6  26 o 40.763  1.2991 16.818  1.0500  18.166  1.6156  15.833  1.3815  42.125  1.9176 39.402  1.7531 2.722836       2.598191  
1 1 1 0   -6  27 o 8.9095  0.8292 0.7982  0.1478  0.7982  0.1478  ?       ?       8.9095  0.8292 ?       ?      ?              ?         
1 1 1 0   -6  28 o 8.7498  0.6202 0.7406  0.1043  0.6680  0.1283  0.8822  0.1793  8.1488  0.7873 9.3509  0.9585 -1.202035      1.240366  
1 1 1 0   -6  29 f 8.1821  1.6370 0.7166  0.2584  0.7166  0.2584  ?       ?       8.1821  1.6370 ?       ?      ?              ?         
1 1 1 0   -6  30 o 4.0135  1.4019 -0.4173 0.2194  -0.4182 0.2338  -0.4102 0.6349  2.7000  1.3179 5.3271  2.4747 -2.627066      2.803792  
1 1 1 0   -6  31 o 7.3665  1.4624 0.7264  0.2632  0.9359  0.2884  -0.3176 0.6440  9.3825  1.5370 5.3505  2.4883 4.031940       2.924718  
1 1 1 0   -6  32 o 6.1965  2.6856 0.0000  0.0000  ?       ?       0.1894  0.6146  ?       ?      6.1965  2.6856 ?              ?         
1 1 1 0   -6  33 o 6.5746  1.4742 0.4162  0.1142  0.4140  0.1162  0.4785  0.6142  6.3379  0.9168 6.8114  2.8023 -0.4735003     2.948433  
1 1 1 0   -6  34 f 8.6441  0.8370 0.7713  0.1447  0.7713  0.1447  ?       ?       8.6441  0.8370 ?       ?      ?              ?         
1 1 1 0   -6  35 o 2.4300  1.2016 0.0000  0.0000  ?       ?       -0.4376 0.2158  ?       ?      2.4300  1.2016 ?              ?         
1 1 1 0   -5  1  o 145.875 4.2891 213.305 12.513  213.401 17.708  213.209 17.685  145.908 6.0683 145.842 6.0630 0.6526184E-01  8.578132  
1 1 1 0   -5  2  o 89.003  2.6154 79.280  4.6553  79.871  6.6312  78.706  6.5368  89.330  3.7117 88.677  3.6858 0.6534271      5.230786  
1 1 1 0   -5  3  o 70.799  2.0786 50.136  2.9423  50.926  4.2240  49.392  4.1009  71.341  2.9605 70.258  2.9185 1.082558       4.157143  
1 1 1 0   -5  4  o 141.298 4.1581 200.194 11.749  198.452 16.476  201.996 16.760  140.675 5.8561 141.922 5.9046 -1.247391      8.316153  
1 1 1 0   -5  5  o 48.206  2.0134 23.249  1.9411  23.249  1.9411  ?       ?       48.206  2.0134 ?       ?      ?              ?         
1 1 1 0   -5  6  o 96.778  2.8484 93.875  5.5129  93.286  7.7466  94.480  7.8472  96.471  4.0150 97.085  4.0414 -0.6141968     5.696792  
1 1 1 0   -5  7  o 30.513  0.9042 9.2989  0.5513  9.6104  0.8013  9.0190  0.7595  30.998  1.2926 30.029  1.2647 0.9687538      1.808364  
1 1 1 0   -5  8  f 289.122 8.5981 845.156 49.716  847.130 70.674  843.223 69.949  289.443 12.209 288.800 12.110 0.6426392      17.19627  
1 1 1 0   -5  9  o 288.443 17.202 0.0000  0.0000  ?       ?       846.318 99.235  ?       ?      288.443 17.202 ?              ?         
1 1 1 0   -5  10 f 61.868  2.5813 36.859  3.0989  44.268  5.2005  32.780  3.8589  66.503  3.9100 57.234  3.3711 9.269600       5.162627  
1 1 1 0   -5  11 o 121.770 3.5945 147.542 8.7025  139.498 11.579  157.987 13.193  117.991 4.9066 125.548 5.2543 -7.557640      7.189001  
1 1 1 0   -5  12 o 180.974 5.3511 328.650 19.324  315.748 26.282  343.834 28.511  177.142 7.4183 184.806 7.7139 -7.664093      10.70215  
1 1 1 0   -5  13 o 90.745  2.6853 82.509  4.8726  83.370  6.9765  81.689  6.8083  91.206  3.8246 90.284  3.7705 0.9214630      5.370640  
1 1 1 0   -5  14 f 91.152  2.6858 83.320  4.8950  84.471  7.0200  82.230  6.8290  91.763  3.8251 90.542  3.7712 1.221405       5.371516  
1 1 1 0   -5  15 o 194.271 5.8057 383.091 22.497  367.362 30.492  401.882 33.327  189.989 8.0246 198.553 8.3924 -8.563782      11.61150  
1 1 1 0   -5  16 o 48.262  1.4369 23.267  1.3839  24.203  2.0401  22.469  1.8835  49.158  2.0751 47.367  1.9882 1.790970       2.873845  
1 1 1 0   -5  17 o 77.428  2.8242 59.711  4.0630  58.578  4.8886  62.243  7.3062  76.355  3.2012 78.501  4.6536 -2.146606      5.648322  
1 1 1 0   -5  18 o 36.136  1.5190 12.992  1.0917  13.998  1.6531  12.215  1.4538  37.363  2.2122 34.908  2.0824 2.455334       3.038099  
1 1 1 0   -5  19 o 25.364  0.9603 6.4482  0.4706  6.4091  0.7714  6.4714  0.5939  25.299  1.5247 25.429  1.1679 -0.1296654     1.920542  
1 1 1 0   -5  20 o 110.707 3.3104 124.669 7.3257  122.231 10.162  127.307 10.571  109.600 4.6357 111.814 4.7270 -2.214272      6.620769  
1 1 1 0   -5  21 o 40.169  1.2579 16.185  1.0089  16.307  1.4727  16.077  1.3849  40.308  1.8268 40.030  1.7299 0.2771454      2.515867  
1 1 1 0   -5  22 o 63.416  1.9013 40.691  2.4104  39.806  3.3490  41.643  3.4719  62.706  2.6704 64.126  2.7071 -1.419498      3.802578  
1 1 1 0   -5  23 o 71.805  2.1720 52.686  3.1154  50.993  4.2783  54.597  4.5455  70.602  3.0299 73.008  3.1130 -2.406166      4.344085  
1 1 1 0   -5  24 o 25.246  1.2586 0.0000  0.0000  ?       ?       6.4081  0.6355  ?       ?      25.246  1.2586 ?              ?         
1 1 1 0   -5  25 o 27.635  0.9643 7.7198  0.5314  7.4794  0.7747  7.9334  0.7303  27.218  1.4232 28.053  1.3016 -0.8356667     1.928663  
1 1 1 0   -5  26 o 27.199  0.8856 7.3081  0.4764  8.7403  0.7423  6.3052  0.6211  29.413  1.2618 24.986  1.2430 4.427294       1.771200  
1 1 1 0   -5  27 o 21.469  1.1663 5.2394  0.4340  6.0705  0.5279  3.5071  0.7622  24.525  1.0762 18.414  2.0696 6.110907       2.332674  
1 1 1 0   -5  28 o 21.289  0.7456 4.5982  0.3159  4.7825  0.4311  4.3846  0.4641  21.765  0.9905 20.813  1.1149 0.9516277      1.491278  
1 1 1 0   -5  29 o 12.354  1.0068 0.0000  0.0000  ?       ?       1.5481  0.2488  ?       ?      12.354  1.0068 ?              ?         
1 1 1 0   -5  30 o 9.6277  0.9696 1.0037  0.1737  0.8037  0.2692  1.1462  0.2273  8.6518  1.6159 10.604  1.0720 -1.951733      1.939126  
1 1 1 0   -5  31 o 7.8413  1.1452 0.8960  0.2795  1.4885  0.3079  -1.8734 0.6658  11.931  1.2905 3.7516  1.8921 8.179525       2.290316  
1 1 1 0   -5  32 o 4.7604  1.4051 0.1111  0.2285  0.2774  0.2471  -0.8665 0.5993  5.2192  1.8656 4.3015  2.1017 0.9176898      2.810270  
1 1 1 0   -5  33 o 10.355  1.6541 1.0534  0.2728  0.8802  0.3000  1.8806  0.6558  8.7699  1.7727 11.940  2.7933 -3.169737      3.308292  
1 1 1 0   -5  34 o 8.4339  1.8637 0.6975  0.2553  0.5665  0.2729  1.6112  0.7209  6.8190  1.9201 10.049  3.1947 -3.229845      3.727301  
1 1 1 0   -4  1  o 283.407 8.3751 809.130 47.470  811.901 67.431  806.407 66.838  283.883 11.877 282.932 11.812 0.9507446      16.75023  
1 1 1 0   -4  2  o 230.904 6.8028 535.667 31.409  529.040 43.876  542.632 44.983  229.447 9.5613 232.361 9.6795 -2.914673      13.60553  
1 1 1 0   -4  3  o 299.697 8.8854 905.879 53.246  920.340 76.321  892.166 74.322  302.012 12.635 297.383 12.496 4.629395       17.77083  
1 1 1 0   -4  4  o 195.968 5.7713 384.991 22.590  373.784 30.996  397.686 32.990  192.945 8.0324 198.992 8.2894 -6.047501      11.54266  
1 1 1 0   -4  5  o 133.419 3.9248 178.359 10.469  175.797 14.583  181.084 15.040  132.433 5.5057 134.405 5.5949 -1.971741      7.849580  
1 1 1 0   -4  6  o 167.782 4.9495 283.061 16.608  284.465 23.584  281.679 23.393  168.193 7.0109 167.371 6.9883 0.8226776      9.898965  
1 1 1 0   -4  7  o 120.535 3.5490 145.824 8.5555  146.006 12.116  145.643 12.083  120.610 5.0227 120.460 5.0153 0.1494598      7.097945  
1 1 1 0   -4  8  o 214.909 6.3520 464.573 27.268  450.725 37.453  480.194 39.778  211.530 8.8530 218.288 9.1114 -6.758453      12.70404  
1 1 1 0   -4  9  o 258.914 10.816 0.0000  0.0000  ?       ?       675.240 56.007  ?       ?      258.914 10.816 ?              ?         
1 1 1 0   -4  10 o 139.014 4.0888 192.942 11.336  185.008 15.357  202.444 16.805  135.891 5.6505 142.137 5.9115 -6.246918      8.177622  
1 1 1 0   -4  11 o 233.368 9.8266 552.648 45.864  552.487 64.898  552.809 64.825  233.331 13.907 233.404 13.887 -0.7295227E-01 19.65311  
1 1 1 0   -4  12 o 61.390  3.6397 37.741  4.4688  37.741  4.4688  ?       ?       61.390  3.6397 ?       ?      ?              ?         
1 1 1 0   -4  13 o 105.169 3.1004 110.737 6.5133  107.624 8.9483  114.244 9.4986  103.604 4.3185 106.734 4.4497 -3.129990      6.200749  
1 1 1 0   -4  14 o 89.915  2.6643 80.546  4.7659  76.162  6.3589  86.166  7.1989  87.150  3.6483 92.680  3.8838 -5.530106      5.328541  
1 1 1 0   -4  15 f 192.952 5.7614 377.929 22.188  364.618 30.241  393.451 32.655  189.347 7.9856 196.556 8.3068 -7.209244      11.52272  
1 1 1 0   -4  16 o 51.255  1.5277 26.276  1.5640  27.055  2.2826  25.587  2.1472  51.969  2.1961 50.542  2.1241 1.426826       3.055305  
1 1 1 0   -4  17 o 51.038  1.5268 26.087  1.5573  26.542  2.2551  25.671  2.1532  51.462  2.1910 50.615  2.1271 0.8478012      3.053693  
1 1 1 0   -4  18 o 109.901 4.0157 123.391 8.3696  124.474 10.345  121.340 14.240  110.911 4.6637 108.891 6.5385 2.020027       8.031353  
1 1 1 0   -4  19 o 99.262  4.2011 100.499 8.3362  98.751  11.577  102.381 12.013  98.386  5.8837 100.139 5.9982 -1.753334      8.402108  
1 1 1 0   -4  20 o 71.796  2.1374 51.900  3.0678  50.920  4.2616  52.954  4.4198  71.098  2.9970 72.495  3.0484 -1.397552      4.274878  
1 1 1 0   -4  21 o 80.281  2.4042 64.596  3.8302  60.134  5.0503  70.638  5.8765  77.088  3.2757 83.474  3.5199 -6.386192      4.808311  
1 1 1 0   -4  23 o 33.656  1.4933 0.0000  0.0000  ?       ?       11.391  1.0052  ?       ?      33.656  1.4933 ?              ?         
1 1 1 0   -4  24 o 28.219  0.8908 7.9834  0.4998  7.7970  0.6682  8.2201  0.7530  27.854  1.1996 28.585  1.3172 -0.7312851     1.781562  
1 1 1 0   -4  25 o 21.100  1.1453 0.0000  0.0000  ?       ?       4.4801  0.4833  ?       ?      21.100  1.1453 ?              ?         
1 1 1 0   -4  26 o 10.812  0.6725 1.1362  0.1370  1.0641  0.1655  1.2933  0.2443  10.294  0.8041 11.330  1.0781 -1.035659      1.344970  
1 1 1 0   -4  27 o 24.598  1.0849 6.1077  0.5337  6.1077  0.5337  ?       ?       24.598  1.0849 ?       ?      ?              ?         
1 1 1 0   -4  28 f 17.922  0.8635 3.2356  0.3095  3.2356  0.3095  ?       ?       17.922  0.8635 ?       ?      ?              ?         
1 1 1 0   -4  29 o 5.6167  1.2527 0.3350  0.1371  0.3350  0.1371  ?       ?       5.6167  1.2527 ?       ?      ?              ?         
1 1 1 0   -4  30 o 7.0361  0.8491 0.6350  0.1294  1.1526  0.1720  -0.0404 0.1964  10.675  0.8054 3.3969  1.4950 7.278504       1.698109  
1 1 1 0   -4  31 o 13.800  0.8458 2.0149  0.2288  1.6168  0.3304  2.3815  0.3170  12.404  1.3318 15.197  1.0431 -2.793047      1.691656  
1 1 1 0   -4  32 f 7.7793  1.1242 0.8204  0.2857  1.5216  0.3216  -1.8040 0.6221  11.989  1.3412 3.5698  1.8046 8.419022       2.248438  
1 1 1 0   -4  33 o 9.8232  1.6426 1.2166  0.2699  1.2433  0.2995  1.1013  0.6232  10.766  1.3908 8.8799  2.9763 1.886610       3.285175  
1 1 1 0   -4  34 o 5.1150  2.4180 0.0000  0.0000  ?       ?       -0.2844 0.6598  ?       ?      5.1150  2.4180 ?              ?         
1 1 1 0   -3  1  f 241.250 7.1028 584.756 34.270  587.367 48.697  582.194 48.236  241.780 10.070 240.719 10.019 1.061249       14.20551  
1 1 1 0   -3  2  o 228.194 6.7201 520.485 30.554  550.744 45.659  495.945 41.118  234.146 9.7500 222.242 9.2506 11.90352       13.44012  
1 1 1 0   -3  3  o 278.644 8.2354 781.680 45.892  787.001 65.335  776.498 64.476  279.574 11.685 277.715 11.608 1.859344       16.47082  
1 1 1 0   -3  4  o 278.556 8.2278 781.245 45.816  796.792 66.042  766.821 63.612  281.207 11.743 275.905 11.528 5.301727       16.45552  
1 1 1 0   -3  5  o 126.455 3.7177 160.195 9.4023  160.245 13.315  160.145 13.279  126.474 5.2638 126.435 5.2513 0.3900146E-01  7.435359  
1 1 1 0   -3  6  o 189.476 5.5926 360.717 21.178  353.132 29.281  369.036 30.666  187.403 7.8124 191.550 8.0047 -4.147400      11.18520  
1 1 1 0   -3  7  o 99.886  2.9405 99.781  5.8633  96.355  8.0030  103.750 8.6147  98.044  4.0814 101.727 4.2342 -3.683762      5.880994  
1 1 1 0   -3  8  o 46.311  1.3672 21.453  1.2662  21.313  1.7752  21.598  1.8065  46.157  1.9230 46.464  1.9440 -0.3069534     2.734428  
1 1 1 0   -3  9  o 99.926  4.1536 0.0000  0.0000  ?       ?       99.967  8.3011  ?       ?      99.926  4.1536 ?              ?         
1 1 1 0   -3  10 f 359.919 10.698 1311.09 76.942  1280.39 106.238 1344.96 111.584 355.550 14.940 364.288 15.315 -8.737915      21.39541  
1 1 1 0   -3  11 o 269.772 7.9933 734.424 43.121  726.147 60.334  743.067 61.651  268.231 11.247 271.313 11.362 -3.081451      15.98664  
1 1 1 0   -3  12 o 80.787  4.7666 65.422  7.7016  65.422  7.7016  ?       ?       80.787  4.7666 ?       ?      ?              ?         
1 1 1 0   -3  13 o 221.589 9.4227 502.262 41.692  486.249 57.048  520.619 61.082  217.900 13.090 225.277 13.557 -7.376999      18.84543  
1 1 1 0   -3  14 o 230.042 6.8779 539.337 31.635  531.664 44.112  547.463 45.394  228.389 9.6572 231.694 9.7960 -3.305038      13.75586  
1 1 1 0   -3  15 o 44.228  1.3375 19.573  1.1823  19.760  1.7074  19.401  1.6387  44.430  1.9214 44.026  1.8610 0.4041176      2.674922  
1 1 1 0   -3  16 o 97.438  2.8844 95.444  5.6176  97.576  8.1159  93.483  7.7833  98.476  4.1208 96.400  4.0370 2.075447       5.768730  
1 1 1 0   -3  17 o 83.654  2.4806 70.248  4.1444  72.681  6.0587  68.109  5.6816  85.005  3.5637 82.302  3.4516 2.702461       4.961235  
1 1 1 0   -3  18 o 73.670  2.1891 54.120  3.2051  58.352  4.8731  50.894  4.2549  76.175  3.1987 71.166  2.9895 5.009384       4.378156  
1 1 1 0   -3  19 o 114.013 4.8635 133.543 11.089  134.733 15.821  132.393 15.547  114.499 6.9088 113.528 6.8471 0.9712830      9.727025  
1 1 1 0   -3  20 o 101.661 3.7398 106.047 7.1910  104.882 12.312  106.650 8.8593  100.849 6.1040 102.472 4.3228 -1.623116      7.479604  
1 1 1 0   -3  21 o 41.736  1.2585 17.451  1.0495  18.205  1.5253  16.773  1.4462  42.589  1.7907 40.882  1.7687 1.707619       2.516937  
1 1 1 0   -3  22 o 28.007  0.8945 7.8761  0.5003  8.0858  0.6942  7.6495  0.7215  28.398  1.2223 27.616  1.3063 0.7819862      1.789005  
1 1 1 0   -3  23 o 11.649  0.7676 1.1907  0.1551  1.0443  0.1752  1.7203  0.3332  10.209  0.8580 13.088  1.2731 -2.878783      1.535209  
1 1 1 0   -3  24 o 12.043  1.2377 0.0000  0.0000  ?       ?       1.4583  0.2981  ?       ?      12.043  1.2377 ?              ?         
1 1 1 0   -3  25 f 6.9337  1.2914 0.5060  0.1826  0.5738  0.2580  0.4380  0.2584  7.3736  1.7695 6.4938  1.8814 0.8798184      2.582791  
1 1 1 0   -3  26 o 12.745  0.8066 1.6313  0.2056  1.6313  0.2056  ?       ?       12.745  0.8066 ?       ?      ?              ?         
1 1 1 0   -3  27 o 10.846  0.8949 1.2742  0.1647  1.3628  0.1923  1.0303  0.3192  11.642  0.8259 10.050  1.5879 1.592326       1.789831  
1 1 1 0   -3  28 o 21.316  0.7859 4.6466  0.3315  5.0489  0.4509  4.1736  0.4889  22.353  1.0086 20.279  1.2054 2.074772       1.571712  
1 1 1 0   -3  29 o 14.571  0.7233 2.1756  0.1995  2.2164  0.2466  2.0985  0.3391  14.809  0.8327 14.333  1.1830 0.4758501      1.446675  
1 1 1 0   -3  30 o 19.780  0.7432 3.9806  0.2873  3.9286  0.3682  4.0615  0.4595  19.657  0.9366 19.903  1.1543 -0.2450542     1.486464  
1 1 1 0   -3  31 o 12.450  0.8712 1.5635  0.2118  1.8838  0.3486  1.3762  0.2666  13.394  1.3013 11.505  1.1587 1.889116       1.742401  
1 1 1 0   -3  32 o 7.3102  1.2140 0.7341  0.2701  1.2102  0.3012  -1.2247 0.6109  10.651  1.4139 3.9698  1.9738 6.680687       2.427959  
1 1 1 0   -3  33 o 8.6534  1.5853 1.0089  0.2591  1.0964  0.2879  0.6352  0.5950  10.089  1.4267 7.2182  2.8314 2.870474       3.170502  
1 1 1 0   -3  34 o 5.2942  2.4979 0.0000  0.0000  ?       ?       -0.3047 0.6994  ?       ?      5.2942  2.4979 ?              ?         
1 1 1 0   -2  1  f 257.167 7.5815 664.493 38.986  672.813 55.834  656.577 54.459  258.729 10.790 255.604 10.653 3.124649       15.16294  
1 1 1 0   -2  2  o 239.456 7.0530 575.950 33.777  574.988 47.668  576.919 47.869  239.257 9.9618 239.656 9.9871 -0.3987579     14.10599  
1 1 1 0   -2  3  o 188.528 5.5540 355.788 20.908  367.934 30.623  345.182 28.617  191.526 7.9944 185.529 7.7123 5.996689       11.10808  
1 1 1 0   -2  4  o 292.509 8.6511 862.147 50.606  869.404 72.161  855.123 70.988  293.711 12.284 291.307 12.184 2.404114       17.30214  
1 1 1 0   -2  5  o 134.498 3.9569 180.943 10.631  175.632 14.603  186.932 15.506  132.405 5.5146 136.591 5.6760 -4.185776      7.913775  
1 1 1 0   -2  6  o 42.242  1.2488 17.770  1.0511  16.995  1.4152  18.723  1.5699  41.221  1.7166 43.264  1.8143 -2.043579      2.497694  
1 1 1 0   -2  7  o 157.446 4.6638 249.334 14.686  248.517 20.668  250.166 20.870  157.188 6.5744 157.703 6.6169 -0.5147705     9.327684  
1 1 1 0   -2  8  o 75.289  2.2225 56.749  3.3465  57.107  4.7481  56.396  4.7175  75.525  3.1434 75.053  3.1427 0.4717178      4.444979  
1 1 1 0   -2  9  o 113.958 3.3524 130.061 7.6407  129.769 10.796  130.354 10.815  113.830 4.7422 114.086 4.7398 -0.2560501     6.704832  
1 1 1 0   -2  10 o 218.061 6.4477 477.277 28.096  466.443 38.781  489.244 40.759  215.473 8.9990 220.649 9.2363 -5.176346      12.89541  
1 1 1 0   -2  11 o 352.612 10.541 1262.62 74.295  1236.89 102.990 1290.55 107.278 348.924 14.758 356.299 15.055 -7.374542      21.08184  
1 1 1 0   -2  12 o 170.302 5.0267 291.218 17.105  299.557 24.853  283.713 23.577  172.604 7.1994 168.000 7.0170 4.603546       10.05334  
1 1 1 0   -2  13 f 40.240  1.7593 16.177  1.4146  15.442  1.9516  16.991  2.0533  39.279  2.4843 41.202  2.4917 -1.922916      3.518589  
1 1 1 0   -2  14 o 176.197 5.2353 313.983 18.446  316.863 26.359  311.219 25.823  176.977 7.4471 175.417 7.3604 1.559784       10.47066  
1 1 1 0   -2  15 o 207.497 6.2177 439.090 25.779  451.390 37.454  428.018 35.534  210.198 8.9093 204.796 8.6755 5.401688       12.43542  
1 1 1 0   -2  16 o 151.847 4.5258 233.786 13.732  240.322 19.949  227.900 18.930  153.831 6.4840 149.862 6.3159 3.969589       9.051650  
1 1 1 0   -2  17 o 63.008  1.8771 39.826  2.3650  40.133  3.3856  39.533  3.3050  63.244  2.6767 62.773  2.6325 0.4709015      3.754286  
1 1 1 0   -2  18 o 103.928 3.0850 109.042 6.4068  111.910 9.2960  106.447 8.8423  105.215 4.4176 102.642 4.3073 2.573006       6.169971  
1 1 1 0   -2  19 o 81.806  3.4539 66.798  5.5824  74.490  8.7536  61.525  7.2474  85.661  5.1094 77.951  4.6487 7.710526       6.907706  
1 1 1 0   -2  20 o 97.946  3.6033 98.350  6.6757  97.379  11.432  98.852  8.2234  97.216  5.8797 98.675  4.1669 -1.458817      7.206566  
1 1 1 0   -2  21 o 71.536  2.1297 51.712  3.0464  52.386  4.3613  51.070  4.2572  71.986  3.0293 71.085  2.9944 0.9009552      4.259450  
1 1 1 0   -2  22 o 47.595  1.4320 22.788  1.3619  23.663  1.9783  22.001  1.8776  48.458  2.0412 46.731  2.0089 1.727142       2.864004  
1 1 1 0   -2  23 o 51.247  1.5516 26.440  1.5838  28.467  2.3750  24.816  2.1254  52.991  2.2410 49.504  2.1467 3.486832       3.103272  
1 1 1 0   -2  24 o 16.418  0.7560 2.7345  0.2348  2.7942  0.2902  2.6214  0.3995  16.692  0.8692 16.144  1.2372 0.5476685      1.511970  
1 1 1 0   -2  25 o 7.1318  1.2091 0.4829  0.1469  0.4406  0.1657  0.6385  0.3178  6.4943  1.3218 7.7693  2.0250 -1.274998      2.418255  
1 1 1 0   -2  26 o 10.265  1.5075 0.0000  0.0000  ?       ?       1.0695  0.3095  ?       ?      10.265  1.5075 ?              ?         
1 1 1 0   -2  27 o 4.8023  1.2309 0.0427  0.1398  -0.0650 0.1567  0.4608  0.3088  2.9263  1.3071 6.6783  2.0861 -3.752007      2.461794  
1 1 1 0   -2  28 o 19.464  0.7750 3.8216  0.2890  3.7797  0.3596  3.8981  0.4858  19.349  0.9292 19.578  1.2407 -0.2284603     1.550095  
1 1 1 0   -2  29 o 14.159  0.8577 2.0283  0.2429  2.0283  0.2429  ?       ?       14.159  0.8577 ?       ?      ?              ?         
1 1 1 0   -2  30 o 17.388  0.7420 3.1295  0.2492  3.2374  0.3174  2.9562  0.4023  17.840  0.8896 16.936  1.1878 0.9041481      1.483940  
1 1 1 0   -2  31 o 13.399  1.5408 2.1799  0.3213  2.2969  0.3670  1.7959  0.6650  14.842  1.2364 11.955  2.8228 2.886820       3.081669  
1 1 1 0   -2  32 o 11.935  1.6071 1.7849  0.3063  1.8701  0.3485  1.4958  0.6421  13.298  1.3105 10.571  2.9349 2.726665       3.214137  
1 1 1 0   -2  33 o 4.2217  1.3398 -0.0678 0.2390  0.1484  0.2563  -1.5095 0.6619  4.5310  1.8293 3.9125  1.9581 0.6185808      2.679683  
1 1 1 0   -1  1  o 143.187 4.2082 204.916 12.033  212.457 17.619  198.323 16.472  145.648 6.0484 140.726 5.8527 4.921265       8.416484  
1 1 1 0   -1  2  o 321.718 13.556 1050.81 87.177  1030.27 120.937 1073.02 125.778 318.496 18.986 324.940 19.354 -6.444153      27.11146  
1 1 1 0   -1  3  o 322.050 13.568 1054.18 87.354  1073.83 125.858 1035.91 121.340 324.894 19.369 319.207 19.007 5.687134       27.13694  
1 1 1 0   -1  4  o 150.095 6.2542 0.0000  0.0000  ?       ?       225.730 18.775  ?       ?      150.095 6.2542 ?              ?         
1 1 1 0   -1  5  o 284.326 8.4087 814.575 47.790  831.721 68.967  798.736 66.285  287.179 12.008 281.473 11.775 5.706573       16.81740  
1 1 1 0   -1  6  o 279.341 8.3221 788.662 46.482  778.405 64.841  799.505 66.667  277.495 11.683 281.187 11.855 -3.691315      16.64425  
1 1 1 0   -1  7  f 156.222 4.6101 245.448 14.403  246.555 20.466  244.362 20.274  156.569 6.5358 155.876 6.5034 0.6934204      9.220143  
1 1 1 0   -1  8  o 171.255 5.0632 294.777 17.331  301.203 25.045  288.872 24.009  173.033 7.2370 169.476 7.0832 3.557495       10.12649  
1 1 1 0   -1  9  o 266.989 7.9120 718.670 42.245  722.104 60.209  715.340 59.287  267.605 11.250 266.372 11.129 1.232513       15.82407  
1 1 1 0   -1  10 o 430.310 12.869 1887.08 110.752 1878.85 155.899 1895.46 157.365 429.384 18.154 431.236 18.246 -1.852203      25.73853  
1 1 1 0   -1  11 o 226.462 6.6927 516.178 30.305  523.848 43.457  508.917 42.282  228.089 9.5263 224.835 9.4030 3.254211       13.38532  
1 1 1 0   -1  12 o 227.972 6.7584 524.855 30.811  529.248 43.972  520.617 43.186  228.898 9.6051 227.046 9.5103 1.851700       13.51680  
1 1 1 0   -1  13 o 70.925  2.9746 50.430  4.2192  49.803  5.9218  51.078  6.0130  70.478  4.2012 71.373  4.2123 -0.8957520     5.949272  
1 1 1 0   -1  14 o 152.081 4.5082 229.925 13.553  255.420 21.199  212.299 17.626  159.044 6.6644 145.118 6.0729 13.92624       9.016347  
1 1 1 0   -1  15 o 74.803  2.2172 53.941  3.2166  64.992  5.4078  47.891  4.0014  80.486  3.3595 69.120  2.8945 11.36633       4.434448  
1 1 1 0   -1  16 o 126.157 3.7445 159.269 9.3750  173.261 14.374  148.911 12.368  130.881 5.4912 121.432 5.0924 9.448883       7.489078  
1 1 1 0   -1  17 o 64.068  1.8967 41.162  2.4292  42.111  3.5020  40.283  3.3725  64.777  2.7031 63.359  2.6614 1.418304       3.793413  
1 1 1 0   -1  18 o 77.172  2.7765 60.989  4.1523  64.158  5.3384  56.136  6.6068  79.841  3.3431 74.502  4.4339 5.339142       5.553029  
1 1 1 0   -1  19 o 43.616  1.8612 19.051  1.6207  19.976  2.3792  18.249  2.2138  44.599  2.6673 42.633  2.5964 1.966145       3.722312  
1 1 1 0   -1  20 o 36.721  1.3760 13.641  0.9770  13.094  1.5837  13.977  1.2413  36.105  2.1932 37.337  1.6623 -1.232311      2.751960  
1 1 1 0   -1  21 o 23.708  0.8723 5.6594  0.4100  6.5598  0.5822  4.7741  0.5774  25.591  1.1376 21.825  1.3227 3.765760       1.744650  
1 1 1 0   -1  22 o 42.481  1.2902 18.155  1.0953  17.947  1.5151  18.383  1.5853  42.230  1.7939 42.731  1.8549 -0.5007362     2.580464  
1 1 1 0   -1  23 o 37.669  1.1619 14.267  0.8727  13.900  1.1824  14.706  1.2933  37.147  1.5915 38.191  1.6933 -1.043720      2.323831  
1 1 1 0   -1  24 o 25.867  0.8855 6.7629  0.4554  7.0646  0.6201  6.4099  0.6709  26.506  1.1697 25.228  1.3296 1.278282       1.770927  
1 1 1 0   -1  25 o 8.0570  0.8864 0.9701  0.1939  1.7008  0.2293  -0.8643 0.3633  13.015  0.8810 3.0992  1.5383 9.915651       1.772759  
1 1 1 0   -1  26 o 24.930  0.8693 6.0826  0.4142  5.6529  0.5075  6.9397  0.7167  23.683  1.0715 26.176  1.3691 -2.493174      1.738523  
1 1 1 0   -1  27 o 10.343  1.1887 1.4452  0.1961  1.8886  0.2379  0.5062  0.3462  13.698  0.8684 6.9890  2.2131 6.708500       2.377361  
1 1 1 0   -1  28 o 20.576  0.7872 4.3232  0.3174  4.4353  0.4128  4.1611  0.4963  20.937  0.9858 20.215  1.2275 0.7220459      1.574350  
1 1 1 0   -1  29 o 23.771  0.8427 5.7475  0.3925  5.6198  0.5043  5.9437  0.6250  23.488  1.0735 24.053  1.2992 -0.5651093     1.685311  
1 1 1 0   -1  30 o 11.626  0.9614 1.4132  0.2195  1.4119  0.2852  1.4152  0.3439  11.668  1.2221 11.584  1.4845 0.8417606E-01  1.922816  
1 1 1 0   -1  31 o 6.4740  1.7278 0.0997  0.2351  -0.0512 0.2526  1.0763  0.6426  3.7799  1.6757 9.1681  3.0221 -5.388242      3.455616  
1 1 1 0   -1  32 o 9.3561  1.3028 1.3849  0.3096  2.0654  0.3604  -0.5313 0.6048  13.980  1.2889 4.7323  2.2645 9.247755       2.605626  
1 1 1 0   -1  33 o 7.0613  1.5894 0.5473  0.1681  0.5456  0.1737  0.5719  0.6657  7.0703  1.2751 7.0524  2.9118 0.1787758E-01  3.178763  
1 1 1 0   -1  34 o 4.8726  1.4718 0.1862  0.2081  0.2450  0.2197  -0.3280 0.6495  4.7946  1.7545 4.9507  2.3637 -0.1561122     2.943670  
1 1 1 0   0   2  o 225.555 9.4062 0.0000  0.0000  ?       ?       510.701 42.433  ?       ?      225.555 9.4062 ?              ?         
1 1 1 0   0   3  o 224.840 9.4183 493.111 41.266  441.392 51.796  582.983 68.278  209.351 12.370 240.328 14.205 -30.97652      18.83660  
1 1 1 0   0   4  o 489.351 21.053 0.0000  0.0000  ?       ?       2449.20 206.050 ?       ?      489.351 21.053 ?              ?         
1 1 1 0   0   5  o 327.453 9.7333 1083.13 63.679  1116.06 92.628  1053.62 87.686  332.116 13.945 322.789 13.583 9.327576       19.46663  
1 1 1 0   0   7  o 220.285 8.1968 476.833 32.397  535.786 62.857  455.507 37.805  228.360 13.763 212.211 8.9074 16.14955       16.39366  
1 1 1 0   0   8  o 108.129 3.1840 115.166 6.7935  129.097 10.715  105.802 8.7849  113.493 4.7205 102.766 4.2742 10.72780       6.368029  
1 1 1 0   0   9  o 139.969 4.1379 187.641 11.183  229.726 19.064  165.563 13.808  151.382 6.2967 128.557 5.3704 22.82492       8.275839  
1 1 1 0   0   10 o 103.627 3.0518 107.351 6.3182  104.338 8.6959  110.720 9.1955  102.090 4.2589 105.163 4.3720 -3.072922      6.103539  
1 1 1 0   0   11 o 221.236 6.5355 487.873 28.686  531.804 44.057  455.544 37.795  229.733 9.5889 212.739 8.8829 16.99435       13.07106  
1 1 1 0   0   12 o 206.712 7.5322 434.434 29.551  428.080 50.247  437.794 36.538  205.119 12.248 208.305 8.7704 -3.186584      15.06445  
1 1 1 0   0   13 o 116.309 4.8654 136.245 11.312  139.009 16.313  133.684 15.700  117.436 6.9456 115.181 6.8154 2.254257       9.730891  
1 1 1 0   0   14 o 55.626  1.6542 30.288  1.8097  34.746  2.8963  27.433  2.3179  58.904  2.4585 52.347  2.2140 6.557320       3.308456  
1 1 1 0   0   15 o 23.803  0.8526 5.7034  0.4034  6.1964  0.5581  5.1640  0.5838  24.888  1.1212 22.718  1.2848 2.169239       1.705201  
1 1 1 0   0   16 o 51.973  1.5523 26.455  1.5869  30.393  2.5386  23.929  2.0331  55.071  2.3049 48.875  2.0799 6.195835       3.104591  
1 1 1 0   0   17 o 58.921  1.7488 34.825  2.0608  34.857  2.9082  34.793  2.9206  58.948  2.4668 58.893  2.4796 0.5516434E-01  3.497610  
1 1 1 0   0   18 o 48.449  1.7785 23.800  1.6423  24.378  2.0480  22.759  2.7487  49.310  2.0766 47.588  2.8880 1.722050       3.557099  
1 1 1 0   0   19 o 55.564  2.3575 30.364  2.5735  35.006  4.1356  27.431  3.2876  58.925  3.5092 52.202  3.1490 6.722813       4.714909  
1 1 1 0   0   20 f 47.858  1.4433 22.992  1.3812  23.472  1.9744  22.531  1.9330  48.347  2.0419 47.369  2.0403 0.9781303      2.886605  
1 1 1 0   0   21 o 76.714  2.2962 59.767  3.5226  60.390  5.0263  59.166  4.9384  77.102  3.2595 76.325  3.2351 0.7769699      4.592412  
1 1 1 0   0   22 o 33.241  1.0508 10.977  0.6888  10.396  0.8923  11.834  1.0834  32.174  1.3867 34.307  1.5790 -2.132725      2.101503  
1 1 1 0   0   23 o 49.387  1.4965 24.724  1.4776  24.646  2.0611  24.807  2.1195  49.315  2.0898 49.459  2.1427 -0.1438255     2.993049  
1 1 1 0   0   25 o 24.090  0.8886 5.9117  0.4241  6.6119  0.5875  5.1500  0.6127  25.612  1.1470 22.569  1.3575 3.043629       1.777174  
1 1 1 0   0   26 o 6.6134  2.2800 0.0000  0.0000  ?       ?       0.4194  0.3662  ?       ?      6.6134  2.2800 ?              ?         
1 1 1 0   0   27 o 3.0552  1.5203 0.0000  0.0000  ?       ?       -0.9039 0.3660  ?       ?      3.0552  1.5203 ?              ?         
1 1 1 0   0   28 o 10.456  1.1945 1.4275  0.2018  1.8317  0.2464  0.6033  0.3518  13.460  0.9152 7.4527  2.2067 6.006876       2.388949  
1 1 1 0   0   29 o 5.1302  1.4090 0.1659  0.1920  0.1049  0.2282  0.3141  0.3555  4.3133  1.7323 5.9472  2.2227 -1.633864      2.818058  
1 1 1 0   0   30 o 8.4060  1.5415 0.9487  0.2480  1.0690  0.2719  0.3518  0.6056  10.104  1.3455 6.7082  2.7739 3.395494       3.083020  
1 1 1 0   0   31 o 4.1170  2.0311 0.0000  0.0000  ?       ?       -1.0924 0.6078  ?       ?      4.1170  2.0311 ?              ?         
1 1 1 0   0   33 o 5.6559  1.0079 0.3510  0.1688  0.7019  0.2079  -0.3260 0.2888  8.0785  1.2870 3.2332  1.5514 4.845250       2.015753  
1 1 1 0   0   34 o 5.2593  2.1316 0.0000  0.0000  ?       ?       0.2690  0.3499  ?       ?      5.2593  2.1316 ?              ?         
1 1 1 0   1   0  o 94.838  2.7884 90.001  5.2888  89.884  7.4541  90.119  7.5052  94.777  3.9325 94.900  3.9543 -0.1234818     5.576784  
1 1 1 0   1   1  o 120.597 5.0689 125.368 10.836  192.822 22.622  105.285 12.344  138.664 8.1572 102.530 6.0196 36.13436       10.13786  
1 1 1 0   1   2  o 148.397 6.1787 219.503 18.243  234.855 27.544  207.505 24.349  152.973 9.0028 143.820 8.4650 9.152771       12.35743  
1 1 1 0   1   4  o 420.770 12.548 1799.86 105.551 1770.86 146.811 1830.89 151.859 417.325 17.590 424.215 17.899 -6.890289      25.09506  
1 1 1 0   1   5  f 158.094 4.6505 250.643 14.704  252.201 20.928  249.124 20.663  158.577 6.5987 157.610 6.5550 0.9671936      9.301092  
1 1 1 0   1   6  o 113.071 3.3293 128.145 7.5288  128.566 10.679  127.729 10.616  113.256 4.7146 112.886 4.7019 0.3690186      6.658538  
1 1 1 0   1   7  o 74.954  2.2122 56.254  3.3161  56.875  4.7215  55.650  4.6584  75.362  3.1325 74.546  3.1245 0.8161392      4.424410  
1 1 1 0   1   8  o 75.877  2.7718 55.685  3.7910  62.171  7.3054  53.295  4.4348  78.779  4.6367 72.976  3.0386 5.803551       5.543599  
1 1 1 0   1   9  o 346.183 10.277 1212.78 71.140  1228.32 101.916 1198.01 99.347  348.318 14.630 344.047 14.438 4.270538       20.55451  
1 1 1 0   1   11 o 105.134 3.7774 111.543 7.5703  108.432 12.723  113.248 9.4190  103.947 6.1199 106.320 4.4296 -2.372482      7.554766  
1 1 1 0   1   12 o 93.015  3.8768 86.551  7.1929  90.763  10.650  83.018  9.7540  95.081  5.6003 90.948  5.3624 4.132233       7.753604  
1 1 1 0   1   13 o 102.890 3.0328 106.177 6.2385  107.993 8.9726  104.477 8.6798  103.739 4.3246 102.042 4.2531 1.696930       6.065546  
1 1 1 0   1   14 o 79.788  2.3653 62.657  3.7193  57.398  4.7924  70.623  5.8979  75.668  3.1667 83.909  3.5144 -8.241600      4.730684  
1 1 1 0   1   15 o 83.546  2.4707 70.052  4.1265  71.502  5.9469  68.706  5.7305  84.376  3.5241 82.716  3.4640 1.659859       4.941498  
1 1 1 0   1   16 o 34.547  1.0875 11.856  0.7485  13.094  1.1191  10.853  1.0069  36.167  1.5471 32.927  1.5289 3.239738       2.175089  
1 1 1 0   1   17 o 17.766  1.3009 3.5896  0.3492  3.8734  0.3929  2.5220  0.7619  19.676  0.9983 15.856  2.4026 3.819340       2.601744  
1 1 1 0   1   18 o 100.401 4.2674 101.579 8.4777  112.385 13.199  93.990  11.061  104.790 6.2978 96.012  5.7603 8.778854       8.534807  
1 1 1 0   1   19 o 56.074  1.6761 31.494  1.8748  30.453  2.5452  32.728  2.7720  55.070  2.3109 57.078  2.4283 -2.008007      3.352118  
1 1 1 0   1   20 o 72.404  2.1626 52.688  3.1185  50.221  4.1868  55.762  4.6735  70.531  2.9680 74.277  3.1460 -3.745941      4.325116  
1 1 1 0   1   21 f 55.450  1.6668 30.990  1.8454  30.228  2.5263  31.861  2.7022  54.732  2.3079 56.168  2.4054 -1.436371      3.333546  
1 1 1 0   1   22 o 25.911  0.9257 6.7830  0.4736  7.0242  0.6287  6.4664  0.7203  26.457  1.1881 25.365  1.4198 1.091305       1.851363  
1 1 1 0   1   23 o 28.668  1.2615 8.2632  0.7233  8.2632  0.7233  ?       ?       28.668  1.2615 ?       ?      ?              ?         
1 1 1 0   1   24 o 26.747  0.9297 7.0740  0.4810  6.6947  0.6007  7.7521  0.8032  25.791  1.1645 27.704  1.4496 -1.913219      1.859458  
1 1 1 0   1   25 o 17.332  0.9273 3.0209  0.3214  3.0209  0.3214  ?       ?       17.332  0.9273 ?       ?      ?              ?         
1 1 1 0   1   26 o 10.348  1.6776 1.3555  0.2104  1.4091  0.2195  0.7449  0.7410  11.830  0.9276 8.8659  3.2244 2.963934       3.355176  
1 1 1 0   1   27 o 11.688  1.0246 0.8101  0.1784  0.4678  0.1928  2.8564  0.4714  6.6397  1.4888 16.737  1.4082 -10.09711      2.049277  
1 1 1 0   1   28 o 4.5084  1.4532 -0.0234 0.2110  0.0620  0.2223  -0.8019 0.6713  4.0744  1.6824 4.9424  2.3700 -0.8680325     2.906467  
1 1 1 0   1   29 o 7.7015  1.3213 0.8817  0.2547  1.1698  0.2725  -1.1005 0.7148  10.660  1.2782 4.7424  2.3129 5.918061       2.642650  
1 1 1 0   1   30 o 4.0347  1.9922 0.0000  0.0000  ?       ?       -1.0835 0.5879  ?       ?      4.0347  1.9922 ?              ?         
1 1 1 0   1   31 o 9.0083  1.0962 0.8437  0.1975  0.8437  0.1975  ?       ?       9.0083  1.0962 ?       ?      ?              ?         
1 1 1 0   1   32 o 7.1659  1.4692 0.5716  0.2033  0.5716  0.2033  ?       ?       7.1659  1.4692 ?       ?      ?              ?         
1 1 1 0   1   33 o 2.6085  1.3155 0.0000  0.0000  ?       ?       -0.9215 0.3196  ?       ?      2.6085  1.3155 ?              ?         
1 1 1 0   2   0  o 187.512 5.5411 351.044 20.715  334.614 27.984  370.962 30.811  182.690 7.6588 192.334 8.0097 -9.643600      11.08210  
1 1 1 0   2   1  o 104.699 3.0748 109.712 6.4386  109.841 9.1112  109.582 9.1000  104.761 4.3486 104.637 4.3484 0.1238098      6.149653  
1 1 1 0   2   2  o 220.665 6.4954 488.669 28.656  496.618 41.192  481.214 39.890  222.396 9.2609 218.934 9.1101 3.461929       12.99074  
1 1 1 0   2   5  o 246.180 7.2806 610.869 35.823  598.271 49.595  624.613 51.800  243.552 10.182 248.808 10.410 -5.256042      14.56114  
1 1 1 0   2   6  o 148.346 4.3738 221.155 12.973  218.236 18.099  224.239 18.605  147.345 6.1418 149.347 6.2288 -2.001480      8.747519  
1 1 1 0   2   7  o 229.292 6.8144 530.685 31.225  516.731 43.119  546.071 45.276  226.152 9.5331 232.432 9.7397 -6.279633      13.62874  
1 1 1 0   2   8  o 311.347 13.104 0.0000  0.0000  ?       ?       980.395 81.599  ?       ?      311.347 13.104 ?              ?         
1 1 1 0   2   9  o 352.827 10.492 1259.58 73.984  1233.56 102.315 1288.09 107.108 349.065 14.656 356.588 15.018 -7.522919      20.98426  
1 1 1 0   2   10 o 211.929 8.8976 452.330 37.575  478.585 56.112  430.985 50.593  217.415 12.904 206.444 12.254 10.97014       17.79528  
1 1 1 0   2   11 f 206.066 12.286 431.549 50.634  431.549 50.634  ?       ?       206.066 12.286 ?       ?      ?              ?         
1 1 1 0   2   12 o 36.993  1.1693 13.688  0.8644  14.424  1.2321  12.975  1.2132  37.972  1.6224 36.013  1.6843 1.958881       2.338589  
1 1 1 0   2   13 o 108.048 3.1944 116.113 6.8495  108.669 9.0353  126.172 10.503  104.034 4.3425 112.063 4.6861 -8.028320      6.388801  
1 1 1 0   2   14 o 166.204 4.9453 279.372 16.409  270.070 22.409  290.126 24.094  163.270 6.8625 169.139 7.1226 -5.869156      9.890657  
1 1 1 0   2   15 o 93.483  2.7674 87.466  5.1538  83.385  6.9297  92.518  7.7098  91.069  3.8046 95.897  4.0198 -4.827843      5.534822  
1 1 1 0   2   16 o 43.197  1.6399 18.633  1.3070  18.514  1.5679  18.903  2.3663  42.994  1.8234 43.400  2.7261 -0.4066124     3.279720  
1 1 1 0   2   17 o 129.917 5.5854 174.689 14.509  177.089 20.791  172.410 20.258  130.758 7.9501 129.076 7.8474 1.681946       11.17078  
1 1 1 0   2   18 o 57.180  1.7109 32.803  1.9560  32.639  2.7320  32.975  2.8018  57.035  2.3950 57.324  2.4438 -0.2891388     3.421725  
1 1 1 0   2   19 o 44.801  1.3692 19.661  1.2014  17.952  1.5253  22.451  1.9497  42.309  1.8026 47.293  2.0613 -4.984100      2.738349  
1 1 1 0   2   20 f 57.463  1.7267 33.204  1.9808  32.378  2.7073  34.156  2.9057  56.705  2.3872 58.222  2.4954 -1.517292      3.453317  
1 1 1 0   2   21 o 56.846  1.7145 32.523  1.9408  31.158  2.6056  34.224  2.9089  55.532  2.3460 58.160  2.5007 -2.627930      3.428917  
1 1 1 0   2   22 o 31.276  1.0375 9.6361  0.6319  9.0011  0.7960  10.718  1.0392  29.928  1.3299 32.623  1.5927 -2.695345      2.074931  
1 1 1 0   2   23 o 28.474  0.9811 8.1597  0.5505  8.1195  0.7189  8.2166  0.8561  28.407  1.2654 28.541  1.4997 -0.1340656     1.962243  
1 1 1 0   2   25 o 28.127  0.9927 7.9094  0.5535  9.5536  0.8333  6.6107  0.7405  30.721  1.3562 25.533  1.4501 5.188087       1.985475  
1 1 1 0   2   26 o 30.644  1.2640 9.9519  0.7466  11.399  0.9859  8.0065  1.1432  33.467  1.4729 27.821  2.0546 5.646130       2.528022  
1 1 1 0   2   27 o 17.632  1.1795 2.8184  0.3415  2.5607  0.3788  3.9371  0.7892  15.874  1.1931 19.390  2.0350 -3.516203      2.358972  
1 1 1 0   2   28 o 12.197  1.5838 1.8769  0.2507  1.9737  0.2707  1.2925  0.6651  13.944  0.9706 10.450  3.0152 3.493619       3.167567  
1 1 1 0   2   29 o 6.8338  1.5044 0.5085  0.2001  0.5085  0.2001  ?       ?       6.8338  1.5044 ?       ?      ?              ?         
1 1 1 0   2   31 o 13.270  1.4932 0.0000  0.0000  ?       ?       1.8925  0.3963  ?       ?      13.270  1.4932 ?              ?         
1 1 1 0   2   32 o 6.6308  1.2031 0.5823  0.1946  0.8119  0.2287  -0.0192 0.3703  8.7257  1.3107 4.5359  2.0180 4.189820       2.406240  
1 1 1 0   2   33 o 3.3456  1.1178 -0.1988 0.1763  -0.2045 0.2093  -0.1847 0.3274  2.8809  1.3618 3.8104  1.7728 -0.9294910     2.235502  
1 1 1 0   3   0  o 167.486 4.9239 281.131 16.492  283.401 23.514  278.932 23.138  168.150 6.9919 166.822 6.9349 1.327957       9.847849  
1 1 1 0   3   1  o 331.625 9.8308 1109.97 65.191  1097.87 91.150  1122.64 93.274  329.794 13.819 333.455 13.986 -3.660675      19.66166  
1 1 1 0   3   2  o 490.894 14.731 2464.95 144.625 2479.50 205.755 2450.74 203.328 492.292 20.898 489.496 20.769 2.795898       29.46296  
1 1 1 0   3   5  o 142.623 4.2028 204.105 11.980  199.735 16.579  208.880 17.331  141.034 5.8778 144.213 6.0087 -3.179169      8.405559  
1 1 1 0   3   6  o 271.867 11.492 752.487 62.486  752.487 62.486  ?       ?       271.867 11.492 ?       ?      ?              ?         
1 1 1 0   3   7  o 309.812 13.021 972.583 80.679  972.583 80.679  ?       ?       309.812 13.021 ?       ?      ?              ?         
1 1 1 0   3   9  o 113.094 4.7067 127.899 10.622  123.115 14.450  133.523 15.668  110.806 6.5202 115.382 6.7895 -4.575249      9.413318  
1 1 1 0   3   10 o 181.303 5.3523 329.150 19.348  314.964 26.159  346.283 28.749  177.029 7.3884 185.576 7.7458 -8.547089      10.70450  
1 1 1 0   3   11 o 235.640 9.8905 561.956 46.612  561.956 46.612  ?       ?       235.640 9.8905 ?       ?      ?              ?         
1 1 1 0   3   12 o 142.421 4.2076 204.070 11.983  201.971 16.757  206.267 17.141  141.677 5.9140 143.165 5.9866 -1.488068      8.415113  
1 1 1 0   3   13 o 217.275 6.5184 473.007 27.916  433.745 35.992  532.288 44.226  206.392 8.7192 228.158 9.6919 -21.76564      13.03683  
1 1 1 0   3   14 o 98.881  2.9289 97.356  5.7460  91.101  7.5724  105.846 8.8221  95.196  3.9773 102.566 4.3007 -7.370018      5.857867  
1 1 1 0   3   15 o 54.014  2.3271 29.310  2.5134  29.674  3.5353  28.939  3.5741  54.355  3.2521 53.673  3.3295 0.6822433      4.654180  
1 1 1 0   3   16 o 109.441 3.9602 123.643 8.4618  111.498 13.094  132.352 11.088  104.534 6.2631 114.349 4.8484 -9.815041      7.920417  
1 1 1 0   3   17 o 74.232  2.2157 53.736  3.2089  48.301  4.0378  63.053  5.2869  69.323  2.9123 79.142  3.3401 -9.818466      4.431467  
1 1 1 0   3   18 o 127.076 3.8120 162.447 9.5815  150.390 12.486  179.714 14.942  121.535 5.1370 132.617 5.6336 -11.08187      7.624052  
1 1 1 0   3   19 o 78.389  2.3472 61.844  3.6654  59.078  4.9283  65.269  5.4833  76.462  3.2227 80.317  3.4135 -3.855667      4.694460  
1 1 1 0   3   20 o 91.578  2.7597 85.609  5.0445  82.795  6.8786  88.884  7.4201  89.996  3.8216 93.160  3.9825 -3.163773      5.519482  
1 1 1 0   3   21 o 17.318  0.9609 2.7262  0.2774  2.5225  0.3099  3.5448  0.6213  15.866  0.9768 18.771  1.6551 -2.905019      1.921817  
1 1 1 0   3   22 o 6.3273  1.5156 0.0263  0.1843  -0.1019 0.1969  0.9357  0.5242  3.2158  1.4496 9.4387  2.6621 -6.222926      3.031199  
1 1 1 0   3   23 o 32.468  1.0792 10.663  0.6970  10.772  0.9405  10.530  1.0379  32.670  1.4394 32.265  1.6085 0.4051247      2.158486  
1 1 1 0   3   24 o 13.877  1.3036 2.3738  0.2843  2.8970  0.3441  1.2484  0.5047  16.968  1.0139 10.786  2.4020 6.182070       2.607257  
1 1 1 0   3   25 o 12.828  1.1204 1.6612  0.2875  1.6612  0.2875  ?       ?       12.828  1.1204 ?       ?      ?              ?         
1 1 1 0   3   26 o 23.234  1.3029 5.6585  0.5939  6.7052  0.8261  4.5390  0.8544  25.577  1.6150 20.890  2.0449 4.686310       2.605781  
1 1 1 0   3   27 o 23.126  0.9039 5.4720  0.4084  5.5070  0.5256  5.4186  0.6488  23.273  1.1293 22.979  1.4117 0.2936916      1.807821  
1 1 1 0   3   28 o 22.855  1.1164 5.3293  0.5103  5.3293  0.5103  ?       ?       22.855  1.1164 ?       ?      ?              ?         
1 1 1 0   3   29 o 6.3787  1.0371 0.5126  0.1995  0.9073  0.2267  -0.8409 0.4198  9.3491  1.2123 3.4083  1.6831 5.940782       2.074194  
1 1 1 0   3   30 o 5.5600  1.4899 0.2490  0.1944  0.1993  0.2193  0.4313  0.4202  4.6850  1.7469 6.4351  2.4141 -1.750126      2.979872  
1 1 1 0   3   32 o 8.1852  1.4964 0.8603  0.2135  0.8925  0.2335  0.6963  0.5265  9.1241  1.2796 7.2462  2.7055 1.877892       2.992865  
1 1 1 0   3   33 o 4.8175  2.2270 0.0000  0.0000  ?       ?       -0.0886 0.5060  ?       ?      4.8175  2.2270 ?              ?         
1 1 1 0   4   0  o 312.959 9.2606 988.398 57.960  981.637 81.394  995.352 82.553  311.884 13.049 314.034 13.144 -2.150269      18.52119  
1 1 1 0   4   1  o 243.298 7.1751 595.408 34.913  596.903 49.511  593.929 49.240  243.600 10.162 242.996 10.132 0.6033325      14.35022  
1 1 1 0   4   2  o 153.590 4.5184 236.444 13.877  233.292 19.378  239.762 19.880  152.542 6.3518 154.638 6.4281 -2.096024      9.036869  
1 1 1 0   4   3  o 259.553 7.6939 680.081 39.940  678.989 56.451  681.174 56.515  259.344 10.883 259.762 10.878 -0.4180603     15.38786  
1 1 1 0   4   4  o 104.811 3.0877 109.793 6.4589  114.704 9.5154  105.598 8.7955  106.973 4.4476 102.648 4.2843 4.325035       6.175446  
1 1 1 0   4   5  o 165.535 4.8988 275.260 16.191  265.535 22.128  286.465 23.752  162.414 6.8123 168.655 7.0417 -6.241226      9.797586  
1 1 1 0   4   6  o 279.045 11.856 790.962 65.716  742.484 87.052  855.192 100.203 269.429 16.155 288.660 17.357 -19.23083      23.71140  
1 1 1 0   4   7  o 41.920  1.7592 17.371  1.4604  16.192  1.9113  19.024  2.2638  40.233  2.3753 43.608  2.5957 -3.374981      3.518460  
1 1 1 0   4   8  o 329.140 9.7634 1092.21 64.110  1049.88 87.035  1142.42 94.789  322.271 13.503 336.010 14.105 -13.73856      19.52687  
1 1 1 0   4   9  o 350.416 10.462 1244.22 73.080  1189.17 98.635  1311.21 108.814 342.011 14.420 358.821 15.163 -16.80997      20.92456  
1 1 1 0   4   10 o 276.820 8.2609 774.984 45.595  742.386 61.643  814.360 67.750  270.519 11.394 283.122 11.965 -12.60272      16.52178  
1 1 1 0   4   11 o 185.417 5.5015 346.125 20.364  334.555 27.800  359.519 29.912  182.113 7.6327 188.721 7.9250 -6.608170      11.00295  
1 1 1 0   4   12 o 229.909 6.9062 538.745 31.720  524.564 43.626  554.649 46.202  226.774 9.6189 233.044 9.9126 -6.270691      13.81246  
1 1 1 0   4   13 o 131.438 4.8014 173.971 11.792  172.168 14.292  177.815 20.872  130.670 5.4687 132.206 7.8936 -1.535782      9.602863  
1 1 1 0   4   14 o 153.603 6.5870 242.597 20.172  232.193 27.261  255.186 29.988  150.097 9.0812 157.109 9.5437 -7.012665      13.17392  
1 1 1 0   4   15 o 120.898 3.6064 144.190 8.5453  130.371 10.858  166.682 13.852  113.570 4.7801 128.226 5.4013 -14.65625      7.212739  
1 1 1 0   4   16 o 68.900  2.0590 47.579  2.8305  46.089  3.8492  49.333  4.1767  67.737  2.8413 70.064  2.9806 -2.327469      4.117914  
1 1 1 0   4   17 o 167.901 5.0865 288.413 16.991  272.389 22.673  308.939 25.661  162.770 6.9647 173.031 7.4151 -10.26128      10.17302  
1 1 1 0   4   18 o 97.637  2.9182 96.361  5.6806  92.416  7.6786  101.132 8.4429  95.473  4.0214 99.801  4.2299 -4.328079      5.836364  
1 1 1 0   4   19 o 57.338  1.7335 33.108  1.9876  33.304  2.7926  32.906  2.8296  57.514  2.4277 57.162  2.4751 0.3522873      3.466981  
1 1 1 0   4   20 o 27.227  1.3158 7.4360  0.7165  7.4360  0.7165  ?       ?       27.227  1.3158 ?       ?      ?              ?         
1 1 1 0   4   21 o 24.087  1.1567 5.8224  0.5572  5.8224  0.5572  ?       ?       24.087  1.1567 ?       ?      ?              ?         
1 1 1 0   4   22 o 4.7873  2.2342 0.0000  0.0000  ?       ?       -0.4823 0.5250  ?       ?      4.7873  2.2342 ?              ?         
1 1 1 0   4   23 o 28.719  1.0229 8.3575  0.5849  9.2286  0.8254  7.4784  0.8291  30.243  1.3645 27.195  1.5243 3.048311       2.045851  
1 1 1 0   4   24 o 17.585  1.1901 2.8047  0.3414  2.5825  0.3783  3.7790  0.7921  15.997  1.1824 19.172  2.0657 -3.175469      2.380222  
1 1 1 0   4   25 o 12.824  1.6013 2.3713  0.2950  2.7614  0.3309  0.8592  0.6514  16.552  0.9994 9.0955  3.0427 7.456607       3.202673  
1 1 1 0   4   26 o 18.628  0.9263 3.5693  0.3235  3.6455  0.3966  3.4178  0.5591  18.987  1.0445 18.269  1.5301 0.7182178      1.852633  
1 1 1 0   4   28 o 18.717  0.9524 3.7683  0.3399  4.3078  0.4423  2.9905  0.5311  20.531  1.0771 16.903  1.5710 3.628088       1.904807  
1 1 1 0   4   30 f 3.8114  1.9222 0.0000  0.0000  ?       ?       -1.7967 0.6777  ?       ?      3.8114  1.9222 ?              ?         
1 1 1 0   4   31 o 3.6012  1.8121 0.0000  0.0000  ?       ?       -1.4837 0.5871  ?       ?      3.6012  1.8121 ?              ?         
1 1 1 0   4   32 o 8.3937  1.8867 0.9230  0.3430  0.8021  0.4245  1.1505  0.5822  7.8254  2.4462 8.9619  2.8732 -1.136498      3.773481  
1 1 1 0   4   33 o 5.6062  2.2588 0.3368  0.3897  0.3368  0.3897  ?       ?       5.6062  2.2588 ?       ?      ?              ?         
1 1 1 0   5   0  o 292.438 8.6603 863.928 50.651  860.834 71.367  867.068 71.899  291.916 12.224 292.960 12.271 -1.043579      17.32065  
1 1 1 0   5   1  o 169.642 4.9901 288.865 16.930  286.931 23.781  290.852 24.106  169.069 7.0330 170.216 7.0811 -1.146713      9.980201  
1 1 1 0   5   2  o 106.811 3.1409 113.790 6.6859  108.577 9.0098  120.180 9.9740  104.105 4.3272 109.516 4.5537 -5.410835      6.281792  
1 1 1 0   5   3  o 190.070 8.0154 365.151 30.316  345.223 40.493  390.565 45.729  184.307 10.985 195.834 11.675 -11.52676      16.03079  
1 1 1 0   5   4  o 215.827 9.1616 471.676 39.224  440.585 51.658  514.003 60.275  207.707 12.435 223.948 13.457 -16.24101      18.32323  
1 1 1 0   5   5  o 321.167 11.834 1056.19 71.523  1055.44 87.525  1057.69 124.084 322.301 13.578 320.032 19.386 2.269073       23.66830  
1 1 1 0   5   6  o 102.700 4.2941 105.593 8.8200  105.593 8.8200  ?       ?       102.700 4.2941 ?       ?      ?              ?         
1 1 1 0   5   7  o 279.979 8.2798 789.180 46.320  769.148 63.852  811.430 67.295  276.263 11.556 283.696 11.860 -7.433380      16.55961  
1 1 1 0   5   8  f 146.806 4.3193 215.767 12.666  209.584 17.394  222.747 18.480  144.577 6.0156 149.035 6.1999 -4.458313      8.638624  
1 1 1 0   5   9  o 24.882  1.1672 6.1919  0.5808  6.1919  0.5808  ?       ?       24.882  1.1672 ?       ?      ?              ?         
1 1 1 0   5   10 o 185.036 5.5025 344.677 20.340  335.216 27.978  355.285 29.624  182.367 7.6708 187.704 7.8910 -5.336761      11.00498  
1 1 1 0   5   11 o 103.675 3.7076 109.653 7.4481  115.164 9.5668  101.171 11.868  107.107 4.4660 100.243 5.9195 6.864021       7.415197  
1 1 1 0   5   12 o 180.848 7.7201 336.419 27.899  345.143 40.476  328.523 38.508  183.011 11.058 178.684 10.775 4.327026       15.44015  
1 1 1 0   5   13 o 158.377 4.7352 254.586 14.991  250.632 20.795  258.863 21.629  157.126 6.6172 159.628 6.7750 -2.501617      9.470369  
1 1 1 0   5   14 f 49.471  1.4793 24.276  1.4525  22.669  1.9171  26.443  2.2257  47.571  2.0149 51.371  2.1663 -3.800556      2.958512  
1 1 1 0   5   15 o 26.068  0.8631 6.7947  0.4497  6.9763  0.6490  6.6269  0.6238  26.402  1.2290 25.733  1.2121 0.6693993      1.726159  
1 1 1 0   5   16 o 74.473  2.2270 54.659  3.2619  49.988  4.1816  61.918  5.2134  70.517  2.9649 78.428  3.3236 -7.911743      4.453924  
1 1 1 0   5   17 o 97.562  2.9149 95.901  5.6679  91.793  7.6434  100.920 8.4483  95.280  4.0110 99.843  4.2308 -4.562813      5.829884  
1 1 1 0   5   18 o 28.530  1.0289 7.9144  0.5618  7.3747  0.6897  8.9791  0.9687  27.134  1.2709 29.926  1.6186 -2.791426      2.057889  
1 1 1 0   5   19 o 92.567  2.7950 87.352  5.1583  83.740  6.9724  91.719  7.6670  90.515  3.8515 94.620  4.0514 -4.105415      5.590043  
1 1 1 0   5   20 o 44.105  1.3856 19.574  1.2165  19.223  1.6361  20.008  1.8192  43.679  1.8729 44.531  2.0426 -0.8520966     2.771280  
1 1 1 0   5   21 o 18.882  1.0165 3.7295  0.3553  4.0071  0.4372  3.1904  0.6094  19.982  1.0941 17.783  1.7136 2.198677       2.033051  
1 1 1 0   5   22 o 11.622  1.3997 2.0269  0.3628  3.1924  0.4383  -0.5099 0.6466  17.810  1.2306 5.4352  2.5144 12.37451       2.799411  
1 1 1 0   5   23 o 28.600  1.2799 7.4267  0.6148  6.7572  0.6879  10.085  1.3707  25.865  1.3298 31.334  2.1873 -5.468834      2.559798  
1 1 1 0   5   24 o 8.8672  1.4755 0.6977  0.2003  0.6294  0.2174  1.0814  0.5153  7.7541  1.4553 9.9804  2.5672 -2.226296      2.951013  
1 1 1 0   5   25 f 11.967  2.7549 0.0000  0.0000  ?       ?       1.5853  0.6462  ?       ?      11.967  2.7549 ?              ?         
1 1 1 0   5   26 o 13.188  1.9174 0.0000  0.0000  ?       ?       1.8188  0.5057  ?       ?      13.188  1.9174 ?              ?         
1 1 1 0   5   27 o 6.2460  1.7923 0.4214  0.2356  0.4214  0.2356  ?       ?       6.2460  1.7923 ?       ?      ?              ?         
1 1 1 0   5   28 o 15.593  2.4255 0.0000  0.0000  ?       ?       2.7907  0.7564  ?       ?      15.593  2.4255 ?              ?         
1 1 1 0   5   29 o 5.6772  1.7931 -0.1232 0.3979  -0.3555 0.4904  0.3238  0.6804  4.5437  2.1306 6.8107  2.8846 -2.266956      3.586138  
1 1 1 0   5   30 f 3.5718  1.2463 -0.8436 0.3226  -0.8939 0.4698  -0.7987 0.4438  3.5887  1.7741 3.5550  1.7509 0.3364825E-01  2.492599  
1 1 1 0   5   32 o 3.1130  1.0717 -0.3606 0.1993  -0.2033 0.2260  -0.9111 0.4227  3.0059  1.4187 3.2202  1.6067 -0.2143421     2.143407  
1 1 1 0   6   0  o 215.808 9.1296 473.900 39.356  460.513 54.063  488.992 57.403  212.632 12.713 218.983 13.107 -6.350784      18.25919  
1 1 1 0   6   1  o 174.488 5.1690 306.633 18.037  309.271 25.725  304.082 25.296  175.221 7.3407 173.755 7.2793 1.465607       10.33805  
1 1 1 0   6   2  o 105.927 3.1174 112.162 6.5875  107.729 8.9395  117.430 9.7447  103.651 4.3123 108.204 4.5029 -4.552795      6.234796  
1 1 1 0   6   3  o 329.632 9.8834 1110.36 65.134  1092.51 90.632  1129.42 93.668  326.954 13.860 332.310 14.093 -5.356232      19.76685  
1 1 1 0   6   4  o 309.595 9.2301 970.184 57.111  947.234 78.983  995.332 82.679  305.805 12.914 313.386 13.191 -7.581207      18.46015  
1 1 1 0   6   5  o 85.721  3.5743 0.0000  0.0000  ?       ?       73.538  6.1279  ?       ?      85.721  3.5743 ?              ?         
1 1 1 0   6   6  o 357.906 10.636 1297.17 76.101  1274.71 105.710 1321.33 109.644 354.737 14.900 361.076 15.183 -6.338928      21.27266  
1 1 1 0   6   7  o 172.646 5.0836 299.186 17.553  298.570 24.778  299.807 24.870  172.468 7.1835 172.824 7.1952 -0.3560181     10.16724  
1 1 1 0   6   8  o 196.234 5.8086 387.338 22.780  379.332 31.492  396.125 32.991  194.126 8.1113 198.342 8.3167 -4.216949      11.61722  
1 1 1 0   6   9  o 225.631 9.5750 521.020 43.208  520.215 61.041  521.829 61.170  225.458 13.537 225.804 13.545 -0.3464203     19.15005  
1 1 1 0   6   10 o 96.687  4.0388 94.029  7.8098  94.313  11.085  93.748  11.005  96.831  5.7240 96.543  5.6993 0.2879181      8.077500  
1 1 1 0   6   11 o 177.305 5.2785 317.539 18.673  305.305 25.367  332.009 27.587  173.638 7.3045 180.972 7.6220 -7.334381      10.55703  
1 1 1 0   6   12 o 127.208 3.7753 163.265 9.6045  164.356 13.673  162.202 13.494  127.624 5.3567 126.792 5.3215 0.8316650      7.550660  
1 1 1 0   6   13 o 109.207 3.2482 120.038 7.0842  116.663 9.7094  123.880 10.359  107.584 4.5125 110.830 4.6735 -3.245964      6.496441  
1 1 1 0   6   14 f 88.547  2.6229 78.559  4.6273  74.829  6.2260  83.163  6.9164  86.226  3.6103 90.868  3.8057 -4.642555      5.245744  
1 1 1 0   6   15 o 46.825  1.4193 21.941  1.3276  21.264  1.8258  22.702  1.9340  46.060  1.9820 47.590  2.0320 -1.529144      2.838508  
1 1 1 0   6   17 o 40.246  1.2306 16.171  0.9875  15.390  1.3344  17.115  1.4681  39.180  1.7030 41.312  1.7769 -2.132549      2.461179  
1 1 1 0   6   18 o 63.852  1.9279 40.117  2.4115  36.450  3.0621  46.105  3.9130  60.142  2.5457 67.563  2.8958 -7.421318      3.855709  
1 1 1 0   6   19 o 60.638  1.8412 36.782  2.2100  34.324  2.8890  40.250  3.4313  58.260  2.4794 63.017  2.7226 -4.756950      3.682374  
1 1 1 0   6   20 o 38.932  1.7097 15.224  1.3146  14.377  1.7096  16.450  2.0565  37.657  2.2699 40.207  2.5574 -2.550068      3.419488  
1 1 1 0   6   21 o 30.705  1.4269 9.2100  0.8364  8.4470  1.0214  10.763  1.4571  28.900  1.7671 32.510  2.2409 -3.610355      2.853843  
1 1 1 0   6   22 o 12.472  2.3897 0.0000  0.0000  ?       ?       1.6475  0.5748  ?       ?      12.472  2.3897 ?              ?         
1 1 1 0   6   23 f 19.813  1.6147 0.0000  0.0000  ?       ?       3.9927  0.6398  ?       ?      19.813  1.6147 ?              ?         
1 1 1 0   6   24 o 29.895  1.0413 9.0754  0.6164  8.9784  0.8144  9.2055  0.9431  29.743  1.3690 30.047  1.5693 -0.3045311     2.082515  
1 1 1 0   6   25 o 10.700  1.8550 1.4571  0.2626  1.5203  0.2739  0.7398  0.9222  12.253  1.1177 9.1472  3.5377 3.106263       3.710090  
1 1 1 0   6   26 o 5.5536  1.5304 0.2587  0.2306  0.3987  0.2388  -1.6571 0.8834  6.1113  1.8199 4.9959  2.4609 1.115388       3.060730  
1 1 1 0   6   27 o 9.3364  2.2183 1.0091  0.4742  0.9665  0.5868  1.0892  0.8053  9.0928  2.8814 9.5800  3.3734 -0.4872208     4.436533  
1 1 1 0   6   28 o 5.3703  1.6300 -0.2242 0.3493  0.5295  0.5376  -0.7753 0.4596  7.0306  2.7048 3.7101  1.8197 3.320493       3.259981  
1 1 1 0   6   29 o 10.529  1.2925 1.1692  0.2722  1.1692  0.2722  ?       ?       10.529  1.2925 ?       ?      ?              ?         
1 1 1 0   6   30 o 7.2928  1.2697 0.7491  0.2122  0.9791  0.2436  0.0267  0.4318  9.6096  1.2677 4.9759  2.2003 4.633740       2.539354  
1 1 1 0   6   32 o 11.947  1.0946 0.6367  0.2129  0.0393  0.2289  4.4698  0.5799  3.8135  1.6457 20.081  1.4438 -16.26736      2.189273  
1 1 1 0   7   0  o 136.473 4.0298 187.016 10.998  188.465 15.677  185.612 15.434  136.991 5.7219 135.955 5.6760 1.036545       8.059569  
1 1 1 0   7   1  o 50.252  1.4871 25.255  1.4943  24.841  2.0844  25.692  2.1433  49.829  2.0915 50.675  2.1147 -0.8455963     2.974293  
1 1 1 0   7   2  o 56.751  1.6854 31.960  1.9014  29.992  2.5261  34.533  2.8879  54.753  2.3068 58.750  2.4578 -3.997570      3.370794  
1 1 1 0   7   3  o 315.905 9.4075 1007.94 59.372  977.676 81.668  1041.86 86.467  310.930 13.133 320.879 13.473 -9.949554      18.81500  
1 1 1 0   7   4  o 220.744 6.5156 489.608 28.763  485.888 40.378  493.442 40.983  219.896 9.1812 221.591 9.2475 -1.694962      13.03117  
1 1 1 0   7   5  o 318.183 9.4424 1022.72 60.060  1004.83 83.399  1042.00 86.563  315.327 13.224 321.040 13.482 -5.713135      18.88486  
1 1 1 0   7   6  o 154.566 6.4542 239.822 19.913  231.467 27.156  249.539 29.286  151.680 8.9519 157.453 9.3000 -5.772324      12.90838  
1 1 1 0   7   7  o 37.415  2.2275 0.0000  0.0000  ?       ?       14.006  1.6668  ?       ?      37.415  2.2275 ?              ?         
1 1 1 0   7   8  o 229.861 6.8207 534.532 31.354  530.084 43.996  539.122 44.694  228.899 9.6104 230.823 9.6814 -1.923447      13.64143  
1 1 1 0   7   9  o 165.796 4.9092 277.158 16.278  275.102 22.873  279.268 23.170  165.177 6.9238 166.415 6.9615 -1.238663      9.818432  
1 1 1 0   7   10 o 59.272  2.1902 33.729  2.3197  32.054  2.6953  38.516  4.5559  56.579  2.3819 61.965  3.6762 -5.385536      4.380389  
1 1 1 0   7   11 o 84.510  2.4945 71.670  4.2158  72.388  6.0195  70.978  5.9061  84.924  3.5440 84.096  3.5115 0.8283234      4.989073  
1 1 1 0   7   12 o 201.584 6.0793 416.766 24.470  403.388 33.475  432.117 35.859  198.214 8.4441 204.955 8.7481 -6.741501      12.15862  
1 1 1 0   7   13 o 52.227  1.5659 27.320  1.6343  27.784  2.3671  26.898  2.2591  52.648  2.2481 51.805  2.1804 0.8432198      3.131752  
1 1 1 0   7   14 o 75.569  2.2474 57.220  3.3879  54.751  4.5955  60.160  5.0143  73.798  3.1135 77.340  3.2418 -3.541809      4.494783  
1 1 1 0   7   15 o 20.916  1.1966 4.3783  0.5006  4.3783  0.5006  ?       ?       20.916  1.1966 ?       ?      ?              ?         
1 1 1 0   7   16 o 86.992  2.5861 76.205  4.4871  73.057  6.0805  79.969  6.6490  85.047  3.5748 88.937  3.7380 -3.890610      5.172220  
1 1 1 0   7   17 o 79.031  2.3554 63.038  3.7156  60.805  5.0659  65.638  5.4663  77.537  3.2667 80.524  3.3942 -2.986595      4.710884  
1 1 1 0   7   18 o 52.421  2.2431 27.424  2.3149  25.244  2.9762  30.763  3.6830  49.881  2.9833 54.961  3.3505 -5.079601      4.486240  
1 1 1 0   7   19 o 14.362  1.2563 0.1376  0.2185  -0.1659 0.2236  6.5422  1.0270  3.2663  1.4980 25.458  2.0171 -22.19179      2.512523  
1 1 1 0   7   20 o 26.957  1.0074 6.0929  0.4649  5.1367  0.5204  9.8787  1.0354  22.617  1.1503 31.296  1.6542 -8.678688      2.014890  
1 1 1 0   7   21 o 4.5976  2.1911 0.0000  0.0000  ?       ?       -0.6831 0.5517  ?       ?      4.5976  2.1911 ?              ?         
1 1 1 0   7   22 o 22.382  1.0150 4.6679  0.4037  4.2468  0.4644  5.9715  0.8171  20.530  1.1309 24.233  1.6859 -3.703146      2.030093  
1 1 1 0   7   23 o 28.746  1.0642 8.4029  0.6048  8.4210  0.7982  8.3786  0.9270  28.818  1.3848 28.674  1.6164 0.1440506      2.128490  
1 1 1 0   7   24 o 7.4232  1.4704 0.7569  0.2391  0.9185  0.2455  -2.2154 1.0529  9.5104  1.2907 5.3360  2.6423 4.174397       2.940719  
1 1 1 0   7   25 o 20.866  1.6323 4.4517  0.6550  3.9815  0.8058  5.3675  1.1247  19.437  2.0729 22.296  2.5221 -2.858984      3.264651  
1 1 1 0   7   26 o 7.6642  2.6406 0.0000  0.0000  ?       ?       0.6274  0.4912  ?       ?      7.6642  2.6406 ?              ?         
1 1 1 0   7   28 o 5.9907  1.4199 0.4129  0.2198  0.5606  0.2459  -0.1763 0.4909  7.0713  1.7465 4.9101  2.2393 2.161196       2.839786  
1 1 1 0   7   29 o 10.643  1.2704 1.1949  0.2704  1.1949  0.2704  ?       ?       10.643  1.2704 ?       ?      ?              ?         
1 1 1 0   7   30 o 7.5314  1.0423 0.7918  0.2350  1.4223  0.2756  -0.8887 0.4499  11.609  1.1869 3.4532  1.7138 8.156258       2.084612  
1 1 1 0   7   31 o 6.8872  1.3190 0.6474  0.2191  0.8487  0.2560  0.0966  0.4235  8.7742  1.4588 5.0001  2.1979 3.774102       2.637938  
1 1 1 0   8   0  o 189.901 7.9524 363.161 30.164  352.565 41.396  375.155 44.042  186.979 11.070 192.824 11.420 -5.845184      15.90485  
1 1 1 0   8   1  o 110.617 4.6024 122.488 10.169  119.001 13.965  126.423 14.837  108.948 6.4092 112.286 6.6067 -3.337349      9.204710  
1 1 1 0   8   2  o 292.308 12.342 862.398 71.690  930.223 109.077 810.819 95.120  302.168 18.049 282.447 16.839 19.72098       24.68413  
1 1 1 0   8   3  o 342.688 14.573 1196.09 99.388  1133.53 132.878 1275.53 149.739 332.836 19.961 352.540 21.237 -19.70428      29.14576  
1 1 1 0   8   4  o 199.110 5.8658 398.081 23.350  391.971 32.491  404.606 33.579  197.538 8.2241 200.681 8.3663 -3.142776      11.73158  
1 1 1 0   8   5  o 199.160 5.8715 398.903 23.385  395.746 32.821  402.159 33.329  198.364 8.2729 199.956 8.3341 -1.592194      11.74294  
1 1 1 0   8   6  o 126.602 3.7263 160.755 9.4349  161.224 13.384  160.292 13.303  126.785 5.2781 126.419 5.2613 0.3659897      7.452513  
1 1 1 0   8   7  f 122.831 5.1375 0.0000  0.0000  ?       ?       151.397 12.621  ?       ?      122.831 5.1375 ?              ?         
1 1 1 0   8   8  o 74.261  2.1878 55.194  3.2473  54.025  4.4964  56.468  4.6947  73.441  3.0612 75.080  3.1264 -1.639618      4.375577  
1 1 1 0   8   9  o 111.498 3.2911 124.900 7.3375  126.559 10.509  123.322 10.249  112.216 4.6826 110.779 4.6259 1.437531       6.582255  
1 1 1 0   8   10 o 105.508 4.4067 111.941 9.2988  111.941 9.2988  ?       ?       105.508 4.4067 ?       ?      ?              ?         
1 1 1 0   8   11 o 214.978 6.5454 476.686 28.134  473.851 39.266  479.676 40.331  214.391 9.1576 215.564 9.3546 -1.173004      13.09089  
1 1 1 0   8   12 o 142.106 4.2574 205.144 12.096  201.194 16.834  209.359 17.391  140.708 5.9819 143.505 6.0595 -2.796936      8.514724  
1 1 1 0   8   13 o 34.535  1.0852 11.787  0.7427  13.070  1.1485  10.865  0.9736  36.128  1.5895 32.943  1.4777 3.184143       2.170337  
1 1 1 0   8   14 o 26.486  0.8858 7.0043  0.4686  6.6600  0.6434  7.3935  0.6840  25.795  1.2471 27.178  1.2584 -1.383162      1.771653  
1 1 1 0   8   15 o 82.009  2.4348 67.658  3.9866  65.391  5.4467  70.275  5.8507  80.545  3.3812 83.474  3.5045 -2.929596      4.869696  
1 1 1 0   8   16 o 69.280  2.9397 48.640  4.0602  46.681  5.4861  51.013  6.0372  67.774  4.0474 70.786  4.2644 -3.012871      5.879304  
1 1 1 0   8   17 o 19.020  1.1439 3.8109  0.3902  4.0775  0.4688  3.2094  0.7042  20.174  1.1619 17.866  1.9707 2.307627       2.287704  
1 1 1 0   8   18 o 24.319  0.8672 5.8819  0.4188  5.5410  0.5539  6.3367  0.6398  23.506  1.1781 25.132  1.2729 -1.625448      1.734426  
1 1 1 0   8   19 f 32.735  1.0425 10.770  0.6820  10.457  0.9431  11.113  0.9875  32.239  1.4627 33.231  1.4858 -0.9924622     2.084937  
1 1 1 0   8   20 o 53.846  1.6887 29.651  1.8173  29.951  2.5298  29.331  2.6122  54.153  2.3357 53.539  2.4396 0.6144409      3.377440  
1 1 1 0   8   21 o 27.661  1.3220 7.7173  0.7314  7.7173  0.7314  ?       ?       27.661  1.3220 ?       ?      ?              ?         
1 1 1 0   8   22 o 55.960  2.6381 33.947  2.9388  36.878  4.4252  31.634  3.9307  57.997  3.8150 53.923  3.6447 4.074390       5.276215  
1 1 1 0   8   23 o 7.1426  1.9202 -0.0968 0.4412  1.0359  0.7153  -0.7924 0.5605  9.8359  3.1879 4.4493  2.1413 5.386616       3.840349  
1 1 1 0   8   24 o 3.7693  1.8629 0.0000  0.0000  ?       ?       -1.1173 0.5170  ?       ?      3.7693  1.8629 ?              ?         
1 1 1 0   8   25 o 17.649  1.1501 3.1783  0.4060  3.1783  0.4060  ?       ?       17.649  1.1501 ?       ?      ?              ?         
1 1 1 0   8   26 o 5.3394  1.2363 0.1969  0.2252  0.5711  0.2529  -1.2377 0.4951  7.2115  1.7653 3.4672  1.7312 3.744311       2.472517  
1 1 1 0   8   27 o 4.5194  1.2795 0.0665  0.2118  0.3138  0.2375  -0.8926 0.4678  5.4287  1.8374 3.6101  1.7813 1.818624       2.559086  
1 1 1 0   8   29 o 3.9478  1.7128 0.0165  0.2505  0.0165  0.2505  ?       ?       3.9478  1.7128 ?       ?      ?              ?         
1 1 1 0   8   30 o 11.302  1.4202 1.7749  0.2793  2.2631  0.3479  0.8896  0.4684  14.561  1.1945 8.0435  2.5771 6.517617       2.840452  
1 1 1 0   8   31 o 7.4116  1.4008 0.7591  0.2287  0.9074  0.2677  0.3584  0.4401  9.0235  1.4833 5.7998  2.3767 3.223705       2.801618  
1 1 1 0   9   0  o 402.199 12.004 1644.48 96.560  1635.27 135.977 1653.84 137.144 401.073 16.952 403.325 17.002 -2.251984      24.00869  
1 1 1 0   9   1  o 59.219  1.7538 34.787  2.0632  32.699  2.7340  37.549  3.1445  57.173  2.3910 61.265  2.5663 -4.091743      3.507542  
1 1 1 0   9   3  o 134.678 3.9974 181.187 10.739  173.209 14.565  190.691 15.897  131.448 5.5403 137.908 5.7637 -6.460266      7.994763  
1 1 1 0   9   4  o 332.780 9.9562 1128.86 66.259  1120.02 93.010  1137.97 94.415  331.480 14.030 334.080 14.131 -2.599304      19.91236  
1 1 1 0   9   5  o 298.309 8.9043 905.969 53.107  892.277 73.961  920.542 76.302  296.026 12.492 300.592 12.692 -4.565491      17.80855  
1 1 1 0   9   6  o 137.310 4.0526 189.298 11.123  185.648 15.432  193.245 16.048  135.939 5.6759 138.681 5.7861 -2.741272      8.105267  
1 1 1 0   9   7  o 54.597  1.6236 29.768  1.7697  28.731  2.4171  30.966  2.5982  53.576  2.2558 55.619  2.3357 -2.042564      3.247158  
1 1 1 0   9   8  o 131.206 3.8804 173.369 10.183  172.950 14.381  173.790 14.420  131.048 5.4870 131.365 5.4885 -0.3177490     7.760831  
1 1 1 0   9   9  o 63.451  1.8991 40.153  2.4024  38.045  3.2436  42.714  3.5755  61.618  2.6321 65.284  2.7384 -3.666546      3.798259  
1 1 1 0   9   10 o 268.599 8.2999 757.607 44.565  774.226 64.261  742.207 61.856  271.319 11.842 265.879 11.632 5.439789       16.59984  
1 1 1 0   9   11 o 15.344  0.7131 2.3508  0.2186  2.2493  0.3010  2.4642  0.3181  14.994  1.0036 15.694  1.0133 -0.6997595     1.426200  
1 1 1 0   9   12 o 90.165  2.6713 81.882  4.8158  83.055  6.9076  80.773  6.7175  90.788  3.8043 89.541  3.7511 1.246323       5.342566  
1 1 1 0   9   13 o 125.778 5.4048 162.497 13.513  153.047 17.959  174.830 20.517  121.742 7.3759 129.814 7.9023 -8.072731      10.80969  
1 1 1 0   9   14 f 36.586  1.5964 13.343  1.1643  14.595  1.7322  12.312  1.5724  38.140  2.2708 35.031  2.2443 3.108772       3.192730  
1 1 1 0   9   15 o 70.396  2.0955 49.671  2.9368  47.057  3.9330  52.964  4.4151  68.332  2.8779 72.460  3.0466 -4.127876      4.190922  
1 1 1 0   9   16 f 34.805  1.1190 12.042  0.7751  11.034  1.0360  13.323  1.1683  33.168  1.5617 36.443  1.6030 -3.275074      2.237950  
1 1 1 0   9   17 o 26.349  1.2390 0.0000  0.0000  ?       ?       6.9625  0.6529  ?       ?      26.349  1.2390 ?              ?         
1 1 1 0   9   19 o 24.620  0.8547 6.0805  0.4204  6.3497  0.6130  5.8416  0.5776  25.132  1.2196 24.108  1.1979 1.024414       1.709495  
1 1 1 0   9   20 o 32.701  1.5793 10.582  1.0154  8.6729  1.3070  13.489  1.6128  29.101  2.2456 36.302  2.2213 -7.201088      3.158651  
1 1 1 0   9   21 o 36.120  1.5166 13.380  1.0444  13.619  1.7709  13.252  1.2932  36.209  2.4454 36.030  1.7946 0.1791382      3.033204  
1 1 1 0   9   22 o 17.875  1.4738 3.3060  0.5015  3.3046  0.8487  3.3067  0.6216  17.779  2.3869 17.971  1.7294 -0.1921692     2.947551  
1 1 1 0   9   23 o 29.875  1.0900 9.1057  0.6496  10.054  0.9439  8.2517  0.8955  31.365  1.5046 28.384  1.5774 2.980980       2.179933  
1 1 1 0   9   24 o 13.450  1.4262 1.7130  0.2660  1.6240  0.2864  2.2735  0.7188  12.635  1.1333 14.264  2.6175 -1.628670      2.852338  
1 1 1 0   9   25 o 14.973  1.1270 2.5261  0.2989  2.8538  0.3647  1.8564  0.5214  16.732  1.0899 13.213  1.9730 3.519099       2.253989  
1 1 1 0   9   27 o 10.643  1.4372 1.5279  0.2652  1.8646  0.3175  0.7506  0.4825  13.395  1.1852 7.8902  2.6186 5.504592       2.874363  
1 1 1 0   9   29 o 9.7191  2.3365 0.0000  0.0000  ?       ?       1.1860  0.4492  ?       ?      9.7191  2.3365 ?              ?         
1 1 1 0   9   30 o 14.984  1.2026 2.6479  0.3444  3.2191  0.4687  1.9774  0.5078  17.138  1.3673 12.831  1.9787 4.306952       2.405215  
1 1 1 0   10  0  o 239.543 7.0989 578.195 34.005  570.540 47.582  586.186 48.614  237.930 9.9992 241.156 10.079 -3.225311      14.19775  
1 1 1 0   10  1  o 145.390 4.2783 211.971 12.436  215.401 17.874  208.753 17.314  146.526 6.0992 144.255 6.0012 2.271484       8.556546  
1 1 1 0   10  2  o 146.292 4.3111 214.802 12.613  213.440 17.730  216.197 17.947  145.824 6.0791 146.760 6.1145 -0.9356079     8.622239  
1 1 1 0   10  3  o 52.842  1.5662 27.935  1.6551  27.620  2.3233  28.259  2.3585  52.540  2.2110 53.144  2.2190 -0.6038246     3.132449  
1 1 1 0   10  4  o 165.189 4.8808 274.539 16.122  271.486 22.534  277.741 23.075  164.255 6.8595 166.124 6.9452 -1.868301      9.761544  
1 1 1 0   10  5  o 158.400 4.6827 252.697 14.833  250.538 20.803  254.930 21.156  157.716 6.5950 159.083 6.6494 -1.367004      9.365310  
1 1 1 0   10  6  o 246.982 7.4118 623.859 36.601  615.687 51.041  632.509 52.514  245.360 10.401 248.603 10.562 -3.243393      14.82354  
1 1 1 0   10  7  o 178.337 5.3066 322.253 18.918  316.247 26.260  328.732 27.277  176.634 7.4335 180.040 7.5753 -3.406174      10.61328  
1 1 1 0   10  8  o 139.886 4.1580 197.056 11.600  188.408 15.702  207.445 17.210  136.554 5.7494 143.219 6.0084 -6.664917      8.315993  
1 1 1 0   10  9  o 175.662 5.2663 314.976 18.501  313.293 25.998  316.704 26.333  175.200 7.4197 176.124 7.4756 -0.9240723     10.53262  
1 1 1 0   10  10 o 136.149 5.8253 191.086 15.862  191.450 22.469  190.724 22.396  136.276 8.2439 136.023 8.2326 0.2530670      11.65065  
1 1 1 0   10  11 o 94.378  3.9894 89.604  7.4676  97.944  11.489  83.502  9.8266  98.079  5.8568 90.677  5.4185 7.402260       7.978853  
1 1 1 0   10  12 o 48.273  1.4502 23.354  1.3995  23.619  2.0134  23.106  1.9468  48.537  2.0741 48.010  2.0275 0.5269203      2.900438  
1 1 1 0   10  13 o 65.169  1.9386 42.581  2.5229  41.190  3.4538  44.173  3.6940  64.034  2.6968 66.303  2.7857 -2.268593      3.877260  
1 1 1 0   10  14 o 94.269  2.8124 90.109  5.3006  88.663  7.3789  91.651  7.6191  93.498  3.9460 95.039  4.0084 -1.541206      5.624788  
1 1 1 0   10  15 o 37.469  1.6753 14.086  1.2555  14.086  1.2555  ?       ?       37.469  1.6753 ?       ?      ?              ?         
1 1 1 0   10  17 o 15.150  0.8091 2.2576  0.2385  2.1199  0.3003  2.4930  0.3927  14.540  1.0326 15.759  1.2459 -1.218118      1.618162  
1 1 1 0   10  18 o 20.071  1.7812 4.4875  0.6090  2.0613  0.8568  6.9642  0.8657  13.869  3.1585 26.273  1.6475 -12.40354      3.562377  
1 1 1 0   10  19 o 48.211  1.4781 23.633  1.4223  22.604  1.9370  24.837  2.0951  47.091  2.0567 49.331  2.1235 -2.240002      2.956237  
1 1 1 0   10  20 o 36.682  1.1540 13.620  0.8447  12.955  1.1485  14.402  1.2467  35.719  1.6076 37.644  1.6560 -1.924305      2.307958  
1 1 1 0   10  21 o 28.609  1.3934 8.2988  0.7973  8.2988  0.7973  ?       ?       28.609  1.3934 ?       ?      ?              ?         
1 1 1 0   10  22 o 38.443  1.5914 14.295  1.1062  18.274  2.1686  12.895  1.2861  41.496  2.6131 35.390  1.8171 6.105854       3.182755  
1 1 1 0   10  23 o 24.934  1.2950 6.3417  0.6458  6.3417  0.6458  ?       ?       24.934  1.2950 ?       ?      ?              ?         
1 1 1 0   10  24 f 21.920  1.2884 4.9336  0.5648  4.9336  0.5648  ?       ?       21.920  1.2884 ?       ?      ?              ?         
1 1 1 0   10  25 o 3.6977  1.2096 -0.2038 0.2108  0.0037  0.2348  -1.0693 0.4794  3.8711  1.6685 3.5243  1.7518 0.3467660      2.419208  
1 1 1 0   10  26 o 4.5283  1.3084 0.0749  0.2117  0.2796  0.2364  -0.7520 0.4751  5.2266  1.8290 3.8301  1.8714 1.396483       2.616732  
1 1 1 0   10  27 o 9.6320  1.3831 1.3681  0.2731  1.8685  0.3290  0.2602  0.4895  13.333  1.2338 5.9306  2.4757 7.402698       2.766125  
1 1 1 0   10  28 o 22.705  1.2698 5.8210  0.5710  6.1598  0.7748  5.4184  0.8447  23.640  1.6388 21.770  1.9400 1.869846       2.539585  
1 1 1 0   10  29 o 15.888  1.2180 2.9673  0.3435  3.1874  0.4147  2.4865  0.6130  17.332  1.1963 14.443  2.1221 2.889339       2.436098  
1 1 1 0   10  30 o 14.511  1.1746 2.2597  0.3409  2.2597  0.3409  ?       ?       14.511  1.1746 ?       ?      ?              ?         
1 1 1 0   11  0  o 170.366 5.0467 291.814 17.191  286.798 23.972  297.124 24.666  168.865 7.0981 171.867 7.1759 -3.002411      10.09334  
1 1 1 0   11  1  o 97.783  4.0982 0.0000  0.0000  ?       ?       95.814  8.0147  ?       ?      97.783  4.0982 ?              ?         
1 1 1 0   11  2  o 69.974  2.0583 49.007  2.8799  48.363  4.0229  49.683  4.1246  69.503  2.8941 70.444  2.9275 -0.9408646     4.116561  
1 1 1 0   11  3  o 119.242 3.5128 142.616 8.3705  139.279 11.557  146.297 12.139  117.783 4.9062 120.701 5.0287 -2.918571      7.025561  
1 1 1 0   11  4  o 75.416  2.2254 56.966  3.3555  56.184  4.6734  57.798  4.8210  74.883  3.1205 75.948  3.1738 -1.065247      4.450892  
1 1 1 0   11  5  o 234.190 8.7268 568.048 38.465  568.366 47.125  567.412 66.584  235.670 9.9980 232.709 14.306 2.960922       17.45361  
1 1 1 0   11  6  o 79.405  2.8724 63.480  4.3240  62.873  7.3861  63.796  5.3335  79.058  4.6713 79.751  3.3438 -0.6931000     5.744776  
1 1 1 0   11  7  o 152.387 6.5087 238.164 19.781  228.401 26.793  249.861 29.327  149.068 8.9870 155.707 9.4173 -6.639267      13.01730  
1 1 1 0   11  8  o 141.819 6.0530 206.890 17.168  205.892 24.163  207.908 24.397  141.483 8.5393 142.155 8.5812 -0.6718903     12.10603  
1 1 1 0   11  9  o 76.771  2.7755 59.941  4.0818  61.453  5.1238  57.314  6.7528  78.194  3.2763 75.349  4.4810 2.845039       5.551030  
1 1 1 0   11  10 o 37.454  1.1697 14.051  0.8760  13.881  1.2471  14.217  1.2308  37.229  1.6749 37.678  1.6333 -0.4490852     2.339475  
1 1 1 0   11  11 o 110.129 3.2772 122.830 7.2176  121.726 10.119  123.974 10.297  109.631 4.6152 110.627 4.6541 -0.9957123     6.554473  
1 1 1 0   11  12 o 75.600  2.2468 57.303  3.3874  54.875  4.5855  60.220  5.0257  73.854  3.1044 77.345  3.2489 -3.490883      4.493630  
1 1 1 0   11  13 o 116.718 3.5081 139.102 8.1814  135.425 11.277  143.188 11.888  115.124 4.8976 118.312 5.0240 -3.187744      7.016220  
1 1 1 0   11  14 o 15.205  1.0795 2.3152  0.3283  2.3152  0.3283  ?       ?       15.205  1.0795 ?       ?      ?              ?         
1 1 1 0   11  15 o 23.086  1.3170 5.0461  0.5397  6.0557  1.0819  4.7116  0.6227  24.505  2.2075 21.668  1.4369 2.837656       2.633937  
1 1 1 0   11  16 o 23.231  2.2938 5.4644  1.0658  5.4644  1.0658  ?       ?       23.231  2.2938 ?       ?      ?              ?         
1 1 1 0   11  17 o 59.699  2.5547 0.0000  0.0000  ?       ?       36.365  3.0502  ?       ?      59.699  2.5547 ?              ?         
1 1 1 0   11  18 o 37.362  1.1725 14.022  0.8724  13.051  1.1699  15.238  1.3094  35.924  1.6283 38.800  1.6874 -2.876907      2.344925  
1 1 1 0   11  19 o 28.896  0.9546 8.4319  0.5514  8.4016  0.7919  8.4604  0.7683  28.840  1.3728 28.951  1.3268 -0.1103325     1.909243  
1 1 1 0   11  20 o 25.864  0.9177 6.7687  0.4741  6.6874  0.6856  6.8432  0.6563  25.707  1.3336 26.021  1.2611 -0.3138790     1.835426  
1 1 1 0   11  21 o 25.774  1.2341 0.0000  0.0000  ?       ?       6.7244  0.6361  ?       ?      25.774  1.2341 ?              ?         
1 1 1 0   11  22 o 2.7174  1.3171 -0.3695 0.2235  -0.3695 0.2235  ?       ?       2.7174  1.3171 ?       ?      ?              ?         
1 1 1 0   11  23 o 15.061  1.0735 2.4346  0.2825  2.5405  0.3325  2.1597  0.5359  15.805  1.0519 14.316  1.8716 1.488949       2.146903  
1 1 1 0   11  24 o 8.2575  1.5539 0.7321  0.2472  0.7321  0.2472  ?       ?       8.2575  1.5539 ?       ?      ?              ?         
1 1 1 0   11  25 o 8.5906  1.6002 0.6416  0.2306  0.4812  0.2537  1.4006  0.5521  6.5186  1.8564 10.663  2.6071 -4.144079      3.200471  
1 1 1 0   11  26 o 9.7184  2.6490 0.0000  0.0000  ?       ?       1.1973  0.5288  ?       ?      9.7184  2.6490 ?              ?         
1 1 1 0   11  27 o 16.637  1.1019 3.1404  0.3421  3.4925  0.4327  2.5530  0.5589  18.222  1.1873 15.052  1.8566 3.169441       2.203757  
1 1 1 0   11  28 o 4.9643  1.4085 0.2226  0.2096  0.3089  0.2359  -0.1010 0.4568  5.2520  1.8279 4.6766  2.1433 0.5754075      2.816918  
1 1 1 0   11  29 o 12.628  1.1563 1.7080  0.2920  1.7080  0.2920  ?       ?       12.628  1.1563 ?       ?      ?              ?         
1 1 1 0   12  0  f 117.390 3.4676 138.318 8.1398  136.444 11.378  140.283 11.650  116.578 4.8799 118.202 4.9279 -1.624069      6.935248  
1 1 1 0   12  1  o 203.946 8.6920 426.862 35.401  442.038 51.796  413.558 48.496  207.247 12.496 200.644 12.085 6.603424       17.38392  
1 1 1 0   12  2  o 25.885  1.1519 6.0762  0.5600  8.6487  1.0335  5.0069  0.6663  29.399  1.7577 22.371  1.4893 7.028252       2.303778  
1 1 1 0   12  3  o 156.648 6.6326 250.444 20.778  248.812 29.189  252.120 29.585  156.141 9.3471 157.154 9.4127 -1.012192      13.26529  
1 1 1 0   12  4  o 217.926 9.4603 497.064 41.215  488.428 57.274  506.338 59.355  216.055 13.254 219.797 13.502 -3.742050      18.92069  
1 1 1 0   12  5  o 79.486  2.3461 63.397  3.7294  62.831  5.2321  63.982  5.3172  79.126  3.3062 79.846  3.3297 -0.7195511     4.692271  
1 1 1 0   12  6  o 182.357 7.7321 0.0000  0.0000  ?       ?       339.898 28.200  ?       ?      182.357 7.7321 ?              ?         
1 1 1 0   12  7  o 46.535  1.3942 21.610  1.2943  20.603  1.7561  22.807  1.9151  45.355  1.9359 47.716  2.0067 -2.360619      2.788334  
1 1 1 0   12  8  o 46.049  1.3840 21.210  1.2726  21.840  1.8639  20.660  1.7417  46.687  1.9962 45.412  1.9176 1.274685       2.768054  
1 1 1 0   12  9  o 105.692 4.4443 112.931 9.3945  112.931 9.3945  ?       ?       105.692 4.4443 ?       ?      ?              ?         
1 1 1 0   12  10 o 42.982  1.3027 18.510  1.1195  18.573  1.6041  18.450  1.5630  43.052  1.8630 42.911  1.8212 0.1407967      2.605335  
1 1 1 0   12  11 o 68.294  2.0365 46.752  2.7755  44.823  3.7755  49.020  4.0941  66.773  2.8271 69.816  2.9321 -3.042305      4.073064  
1 1 1 0   12  12 o 118.381 5.1611 147.050 12.218  145.544 17.128  148.610 17.435  117.786 7.2709 118.977 7.3269 -1.190994      10.32226  
1 1 1 0   12  13 f 63.390  2.3360 41.068  2.8175  39.444  4.7334  41.960  3.5062  62.281  3.8000 64.499  2.7180 -2.217476      4.672035  
1 1 1 0   12  14 f 12.638  0.7750 1.5621  0.1932  1.3761  0.2493  1.8417  0.3057  11.719  1.0636 13.556  1.1275 -1.836506      1.549958  
1 1 1 0   12  15 o 8.5768  1.3567 0.7388  0.2327  0.7388  0.2327  ?       ?       8.5768  1.3567 ?       ?      ?              ?         
1 1 1 0   12  16 o 70.652  3.0325 0.0000  0.0000  ?       ?       51.315  4.2850  ?       ?      70.652  3.0325 ?              ?         
1 1 1 0   12  17 o 12.256  1.1241 0.0000  0.0000  ?       ?       1.5098  0.2755  ?       ?      12.256  1.1241 ?              ?         
1 1 1 0   12  18 o 10.417  0.7971 1.0582  0.1633  0.8522  0.2117  1.3615  0.2568  9.2010  1.1502 11.633  1.1039 -2.431822      1.594194  
1 1 1 0   12  19 o 31.554  1.0406 10.097  0.6564  9.7018  0.9219  10.504  0.9349  30.921  1.4907 32.187  1.4524 -1.265308      2.081240  
1 1 1 0   12  20 o 4.3193  1.7299 0.0000  0.0000  ?       ?       0.0974  0.2266  ?       ?      4.3193  1.7299 ?              ?         
1 1 1 0   12  21 o 14.100  0.7999 1.9865  0.2234  1.6426  0.2990  2.4213  0.3362  12.729  1.1744 15.470  1.0865 -2.740746      1.599862  
1 1 1 0   12  22 o 5.4068  1.0508 0.1399  0.1586  -0.2376 0.2069  0.6775  0.2469  2.8587  1.3527 7.9550  1.6084 -5.096339      2.101553  
1 1 1 0   12  23 o 12.446  1.5318 2.1645  0.3461  3.1400  0.4369  0.5194  0.5673  17.496  1.2485 7.3963  2.7977 10.10005       3.063668  
1 1 1 0   12  24 o 5.4810  1.5218 0.2011  0.1922  0.1590  0.2105  0.4115  0.4707  4.4283  1.6957 6.5336  2.5273 -2.105313      3.043513  
1 1 1 0   12  25 o 10.332  1.3480 1.1983  0.2210  1.2035  0.2490  1.1790  0.4793  10.771  1.1559 9.8929  2.4356 0.8777332      2.696034  
1 1 1 0   12  26 o 14.168  1.8785 0.0000  0.0000  ?       ?       2.2519  0.5323  ?       ?      14.168  1.8785 ?              ?         
1 1 1 0   12  27 o 4.1349  1.2076 -0.0467 0.2110  0.2797  0.2363  -1.3307 0.4688  5.1343  1.8255 3.1355  1.5815 1.998812       2.415260  
1 1 1 0   12  28 o 6.3240  1.5189 0.5546  0.2396  0.6692  0.2450  -1.9807 1.1521  7.5910  1.6592 5.0571  2.5446 2.533909       3.037793  
1 1 1 0   13  0  o 211.026 6.3196 453.679 26.668  448.467 37.338  459.106 38.103  209.806 8.8981 212.245 8.9762 -2.439377      12.63919  
1 1 1 0   13  1  o 80.619  2.3779 65.180  3.8341  65.177  5.4290  65.183  5.4154  80.617  3.3672 80.621  3.3586 -0.4364014E-02 4.755827  
1 1 1 0   13  2  o 72.800  2.1504 53.110  3.1299  52.174  4.3567  54.108  4.4994  72.138  3.0197 73.461  3.0625 -1.322212      4.300844  
1 1 1 0   13  3  o 150.518 4.4771 229.475 13.473  225.843 18.762  233.343 19.359  149.303 6.2832 151.732 6.3794 -2.428558      8.954105  
1 1 1 0   13  4  o 108.497 3.2080 118.606 6.9611  118.821 9.8655  118.393 9.8235  108.593 4.5424 108.400 4.5312 0.1934357      6.415973  
1 1 1 0   13  5  o 86.903  2.5757 75.884  4.4745  74.521  6.2118  77.355  6.4509  86.097  3.6075 87.710  3.6774 -1.613174      5.151411  
1 1 1 0   13  6  o 68.122  2.4598 47.308  3.2635  43.639  5.1295  49.803  4.2299  65.823  3.8965 70.421  3.0033 -4.597809      4.919590  
1 1 1 0   13  7  o 48.410  1.4537 23.481  1.4067  23.678  2.0285  23.298  1.9523  48.604  2.0867 48.216  2.0246 0.3885460      2.907475  
1 1 1 0   13  8  o 61.150  2.5873 37.502  3.1497  39.532  4.7310  35.886  4.2211  62.614  3.7779 59.687  3.5360 2.927120       5.174568  
1 1 1 0   13  9  o 29.201  1.4253 7.5883  0.7344  10.666  1.5281  6.6640  0.8374  32.607  2.3432 25.795  1.6233 6.811401       2.850511  
1 1 1 0   13  10 o 82.256  2.4476 68.159  4.0217  70.205  5.8623  66.341  5.5276  83.410  3.5142 81.103  3.4078 2.306252       4.895128  
1 1 1 0   13  11 o 56.389  1.6987 31.847  1.9109  30.238  2.5928  33.761  2.8274  54.841  2.3639 57.937  2.4400 -3.096443      3.397336  
1 1 1 0   13  12 o 39.575  1.7709 15.722  1.4017  15.722  1.4017  ?       ?       39.575  1.7709 ?       ?      ?              ?         
1 1 1 0   13  13 o 39.441  1.2304 15.576  0.9685  14.635  1.3192  16.677  1.4264  38.156  1.7287 40.727  1.7512 -2.571365      2.460701  
1 1 1 0   13  14 o 14.247  1.0003 2.0346  0.2850  2.0346  0.2850  ?       ?       14.247  1.0003 ?       ?      ?              ?         
1 1 1 0   13  15 o 72.887  3.1305 0.0000  0.0000  ?       ?       54.711  4.5635  ?       ?      72.887  3.1305 ?              ?         
1 1 1 0   13  16 o 7.4564  1.0291 0.5325  0.1478  0.3653  0.1862  0.8169  0.2429  5.9079  1.5549 9.0049  1.3487 -3.097035      2.058280  
1 1 1 0   13  17 o 20.901  0.8169 4.3399  0.3383  4.8069  0.5238  4.0059  0.4430  21.847  1.1988 19.954  1.1100 1.892984       1.633816  
1 1 1 0   13  18 o 37.875  1.1950 14.592  0.9045  13.971  1.2508  15.273  1.3095  37.032  1.6888 38.717  1.6911 -1.685764      2.389951  
1 1 1 0   13  19 o 5.1296  1.8449 0.0000  0.0000  ?       ?       0.2301  0.2420  ?       ?      5.1296  1.8449 ?              ?         
1 1 1 0   13  20 o 16.939  1.1517 3.0286  0.3599  3.1860  0.4394  2.7076  0.6274  17.717  1.2400 16.160  1.9410 1.556625       2.303302  
1 1 1 0   13  21 o 5.4559  1.5513 0.1938  0.1963  0.2031  0.2107  0.1326  0.5389  4.7753  1.7212 6.1365  2.5814 -1.361167      3.102596  
1 1 1 0   13  24 o 8.6137  1.4614 0.8818  0.2180  0.9198  0.2445  0.7344  0.4815  9.3798  1.3034 7.8476  2.6161 1.532241       2.922773  
1 1 1 0   13  25 o 13.556  2.2410 2.2084  0.3263  2.1601  0.3369  2.9464  1.3167  14.370  1.1720 12.743  4.3259 1.627882       4.481907  
1 1 1 0   13  26 o 9.8905  4.0578 0.0000  0.0000  ?       ?       1.8774  1.2844  ?       ?      9.8905  4.0578 ?              ?         
1 1 1 0   13  27 o 22.157  1.5548 0.0000  0.0000  ?       ?       5.4083  0.6890  ?       ?      22.157  1.5548 ?              ?         
1 1 1 0   13  28 o 6.1242  1.4500 0.4878  0.2064  0.5498  0.2303  0.2351  0.4653  6.7913  1.6985 5.4571  2.3504 1.334194       2.899929  
1 1 1 0   14  0  o 162.949 4.8601 269.790 15.839  270.108 22.428  269.474 22.371  163.043 6.8780 162.856 6.8683 0.1877899      9.720110  
1 1 1 0   14  1  o 111.309 3.2994 124.819 7.3429  122.771 10.237  126.990 10.539  110.374 4.6372 112.243 4.6946 -1.869392      6.598729  
1 1 1 0   14  2  o 94.327  2.7886 89.502  5.2607  89.039  7.4088  89.973  7.4709  94.082  3.9374 94.572  3.9499 -0.4903259     5.577161  
1 1 1 0   14  3  o 21.452  1.2857 4.5479  0.5322  3.0722  0.7088  6.4543  0.8057  17.513  2.0238 25.392  1.5864 -7.879126      2.571490  
1 1 1 0   14  4  o 99.933  4.2219 101.177 8.4140  96.814  11.392  106.415 12.481  97.608  5.8355 102.257 6.1027 -4.649117      8.443714  
1 1 1 0   14  5  o 141.192 6.0858 206.934 17.178  210.652 24.736  203.471 23.873  142.367 8.6874 140.018 8.5249 2.349258       12.17152  
1 1 1 0   14  6  o 140.339 4.2006 200.758 11.785  204.496 16.982  197.287 16.367  141.572 5.9978 139.106 5.8828 2.465240       8.401221  
1 1 1 0   14  7  o 83.898  2.4864 70.906  4.1720  71.109  5.9241  70.706  5.8763  84.016  3.5256 83.781  3.5070 0.2351532      4.972786  
1 1 1 0   14  8  o 46.301  1.9915 21.490  1.8442  21.490  1.8442  ?       ?       46.301  1.9915 ?       ?      ?              ?         
1 1 1 0   14  9  o 31.368  1.0023 9.8401  0.6283  9.3640  0.8692  10.361  0.9092  30.575  1.4214 32.162  1.4135 -1.586929      2.004604  
1 1 1 0   14  10 f 56.925  1.7036 32.549  1.9367  33.476  2.8323  31.735  2.6541  57.679  2.4553 56.172  2.3625 1.507572       3.407277  
1 1 1 0   14  11 o 43.717  1.3357 19.196  1.1676  18.665  1.6336  19.750  1.6693  43.099  1.8952 44.335  1.8826 -1.236687      2.671329  
1 1 1 0   14  12 f 17.032  1.1139 2.9074  0.3794  2.9074  0.3794  ?       ?       17.032  1.1139 ?       ?      ?              ?         
1 1 1 0   14  13 o 36.210  1.1534 13.204  0.8348  12.705  1.1826  13.700  1.1786  35.522  1.6646 36.897  1.5972 -1.375267      2.306898  
1 1 1 0   14  14 o 59.907  2.5569 0.0000  0.0000  ?       ?       36.621  3.0635  ?       ?      59.907  2.5569 ?              ?         
1 1 1 0   14  15 o 10.155  1.0236 1.0358  0.2079  1.0358  0.2079  ?       ?       10.155  1.0236 ?       ?      ?              ?         
1 1 1 0   14  16 o 22.707  1.2445 5.1956  0.5652  5.1956  0.5652  ?       ?       22.707  1.2445 ?       ?      ?              ?         
1 1 1 0   14  17 o 16.292  1.0124 2.0962  0.2602  1.7911  0.2829  3.7782  0.6641  13.334  1.0607 19.250  1.7249 -5.916161      2.024885  
1 1 1 0   14  18 o 12.447  1.0975 1.1762  0.2157  0.9698  0.2340  2.3429  0.5562  9.7917  1.1947 15.103  1.8414 -5.310810      2.195025  
1 1 1 0   14  19 o 12.251  0.7680 1.4914  0.1861  1.3471  0.2422  1.6993  0.2908  11.545  1.0489 12.957  1.1220 -1.411815      1.535954  
1 1 1 0   14  20 o 9.6586  1.3202 0.0000  0.0000  ?       ?       0.9538  0.2550  ?       ?      9.6586  1.3202 ?              ?         
1 1 1 0   14  21 o 12.419  1.1837 1.5772  0.2940  1.5772  0.2940  ?       ?       12.419  1.1837 ?       ?      ?              ?         
1 1 1 0   14  22 o 20.633  1.2659 4.4162  0.5224  4.4162  0.5224  ?       ?       20.633  1.2659 ?       ?      ?              ?         
1 1 1 0   14  23 o 10.687  1.8411 1.5716  0.3320  0.9996  0.8463  1.6757  0.3610  8.7897  3.3913 12.583  1.4342 -3.793713      3.682101  
1 1 1 0   14  24 o 6.3464  2.9237 -0.0710 0.8625  -0.0710 0.8625  ?       ?       6.3464  2.9237 ?       ?      ?              ?         
1 1 1 0   14  25 o 8.8413  1.3977 1.0916  0.2387  1.3208  0.2797  0.4774  0.4579  11.167  1.2525 6.5157  2.4992 4.651080       2.795464  
1 1 1 0   14  26 o 6.6719  1.5213 0.5418  0.2083  0.5400  0.2339  0.5490  0.4577  6.7574  1.7245 6.5863  2.5067 0.1711235      3.042552  
1 1 1 0   14  27 o 11.396  1.4226 1.9442  0.3035  2.7866  0.3870  0.5988  0.4891  16.099  1.2018 6.6935  2.5789 9.405793       2.845227  
1 1 1 0   15  0  o 47.163  1.4287 22.286  1.3474  21.946  1.9128  22.621  1.8984  46.805  2.0434 47.521  1.9974 -0.7161369     2.857448  
1 1 1 0   15  1  o 61.115  1.8119 37.450  2.2140  36.836  3.0872  38.099  3.1769  60.601  2.5471 61.629  2.5775 -1.027786      3.623708  
1 1 1 0   15  2  o 60.909  1.8171 37.111  2.2089  35.604  3.0070  38.876  3.2554  59.574  2.5238 62.244  2.6151 -2.669621      3.634272  
1 1 1 0   15  3  o 68.929  2.0435 47.615  2.8126  45.919  3.8470  49.563  4.1225  67.618  2.8446 70.241  2.9346 -2.622322      4.086993  
1 1 1 0   15  4  o 145.036 4.3487 214.875 12.614  214.098 17.767  215.664 17.912  144.779 6.1359 145.293 6.1642 -0.5142517     8.697496  
1 1 1 0   15  5  o 49.592  1.4829 24.659  1.4707  24.566  2.0868  24.750  2.0730  49.498  2.1080 49.685  2.0862 -0.1872864     2.965729  
1 1 1 0   15  6  o 166.180 5.0239 284.268 16.694  287.636 23.896  281.057 23.333  167.111 7.1496 165.249 7.0599 1.862381       10.04783  
1 1 1 0   15  7  o 60.986  1.8198 37.371  2.2194  36.818  3.1123  37.944  3.1657  60.527  2.5710 61.445  2.5760 -0.9183655     3.639522  
1 1 1 0   15  8  o 44.582  1.6739 19.998  1.4311  20.043  1.7877  19.920  2.3881  44.684  2.0004 44.480  2.6845 0.2046661      3.347806  
1 1 1 0   15  9  o 124.035 3.7593 158.740 9.3246  157.295 13.072  160.237 13.306  123.477 5.2932 124.592 5.3396 -1.115906      7.518596  
1 1 1 0   15  10 o 22.416  0.8311 4.9269  0.3634  5.5152  0.5957  4.5782  0.4586  23.455  1.2698 21.378  1.0726 2.077232       1.662212  
1 1 1 0   15  11 o 22.056  1.2438 4.8797  0.5487  4.8797  0.5487  ?       ?       22.056  1.2438 ?       ?      ?              ?         
1 1 1 0   15  13 o 53.281  1.6256 28.884  1.7320  28.806  2.4663  28.960  2.4330  53.203  2.3178 53.360  2.2798 -0.1569672     3.251127  
1 1 1 0   15  14 o 20.982  1.0517 4.1454  0.4057  3.7378  0.4768  5.2143  0.7721  19.270  1.2372 22.694  1.7011 -3.423599      2.103437  
1 1 1 0   15  15 o 17.537  1.0586 3.2153  0.3578  3.6668  0.4708  2.5978  0.5505  19.075  1.2340 15.998  1.7204 3.077401       2.117209  
1 1 1 0   15  16 o 24.904  0.8889 6.2720  0.4424  6.0948  0.6329  6.4412  0.6186  24.554  1.2887 25.255  1.2247 -0.7013683     1.777843  
1 1 1 0   15  17 o 7.8495  1.6764 0.0000  0.0000  ?       ?       0.6533  0.2555  ?       ?      7.8495  1.6764 ?              ?         
1 1 1 0   15  18 o 11.274  0.8304 1.3177  0.1827  1.5521  0.2497  1.0477  0.2681  12.397  1.0073 10.150  1.3206 2.247182       1.660871  
1 1 1 0   15  19 f 10.999  0.9956 1.1788  0.1924  2.1447  0.3139  0.5977  0.2435  14.538  1.0795 7.4603  1.6732 7.077442       1.991224  
1 1 1 0   15  20 o 11.214  1.9325 1.3890  0.2993  1.4482  0.9197  1.3820  0.3165  10.845  3.6155 11.582  1.3663 -0.7375355     3.865087  
1 1 1 0   15  21 o 25.320  2.6064 7.3619  1.3199  7.3619  1.3199  ?       ?       25.320  2.6064 ?       ?      ?              ?         
1 1 1 0   15  22 o 12.797  1.4421 0.0000  0.0000  ?       ?       1.7378  0.3691  ?       ?      12.797  1.4421 ?              ?         
1 1 1 0   15  23 o 5.1125  1.8373 0.0000  0.0000  ?       ?       0.2647  0.2400  ?       ?      5.1125  1.8373 ?              ?         
1 1 1 0   15  24 o 13.646  1.1258 1.9497  0.3073  1.9497  0.3073  ?       ?       13.646  1.1258 ?       ?      ?              ?         
1 1 1 0   15  25 o 5.4484  2.3686 0.0000  0.0000  ?       ?       0.1745  0.4808  ?       ?      5.4484  2.3686 ?              ?         
1 1 1 0   15  26 o 9.7819  2.5425 0.0000  0.0000  ?       ?       1.3305  0.5019  ?       ?      9.7819  2.5425 ?              ?         
1 1 1 0   16  0  o 45.044  1.3487 20.231  1.2112  19.151  1.6358  21.543  1.8021  43.720  1.8708 46.367  1.9433 -2.647148      2.697477  
1 1 1 0   16  1  o 84.484  2.5060 71.710  4.2262  69.294  5.7666  74.515  6.2117  82.961  3.4755 86.006  3.6112 -3.045395      5.011959  
1 1 1 0   16  2  o 68.545  2.0438 47.005  2.7938  44.551  3.7792  49.963  4.1486  66.587  2.8378 70.503  2.9421 -3.916100      4.087687  
1 1 1 0   16  3  o 120.989 3.6065 148.588 8.7252  146.771 12.197  150.492 12.487  120.242 5.0717 121.736 5.1287 -1.494080      7.212927  
1 1 1 0   16  4  o 53.206  2.2340 0.0000  0.0000  ?       ?       28.393  2.3772  ?       ?      53.206  2.2340 ?              ?         
1 1 1 0   16  5  o 115.949 4.2744 139.294 9.4557  133.926 15.773  142.306 11.814  113.703 6.9359 118.195 4.9977 -4.492188      8.548875  
1 1 1 0   16  6  o 66.672  1.9903 44.770  2.6538  44.250  3.7325  45.301  3.7739  66.280  2.8157 67.063  2.8137 -0.7825623     3.980573  
1 1 1 0   16  7  o 25.343  0.9126 6.1204  0.4425  7.5097  0.7724  5.4415  0.5400  27.375  1.4107 23.310  1.1582 4.064419       1.825263  
1 1 1 0   16  8  o 89.696  3.8101 82.020  6.8349  82.020  6.8349  ?       ?       89.696  3.8101 ?       ?      ?              ?         
1 1 1 0   16  9  o 36.490  1.1506 13.327  0.8354  13.857  1.2560  12.907  1.1188  37.131  1.6913 35.849  1.5604 1.281952       2.301176  
1 1 1 0   16  10 o 17.254  1.0947 2.9850  0.3778  2.9850  0.3778  ?       ?       17.254  1.0947 ?       ?      ?              ?         
1 1 1 0   16  11 o 11.691  1.1427 1.4346  0.2140  1.4659  0.2439  1.3296  0.4461  12.090  1.0086 11.292  2.0509 0.7983751      2.285488  
1 1 1 0   16  12 o 17.593  0.9515 2.5212  0.2761  2.1436  0.3044  4.2711  0.6554  14.613  1.0415 20.574  1.5927 -5.960918      1.903015  
1 1 1 0   16  13 o 50.371  1.5448 25.929  1.5562  25.569  2.1897  26.296  2.2121  50.016  2.1890 50.726  2.1804 -0.7099533     3.089649  
1 1 1 0   16  14 o 25.137  0.8829 6.3764  0.4424  6.3259  0.6509  6.4197  0.6033  25.036  1.2999 25.239  1.1951 -0.2027931     1.765781  
1 1 1 0   16  15 o 22.127  0.8245 4.9279  0.3640  4.4574  0.5024  5.4474  0.5280  21.013  1.1955 23.241  1.1359 -2.227425      1.649093  
1 1 1 0   16  16 o 9.3810  1.0081 0.9826  0.1700  1.2779  0.2261  0.5989  0.2577  11.259  1.0041 7.5029  1.7484 3.756351       2.016194  
1 1 1 0   16  17 o 20.342  1.4445 0.0000  0.0000  ?       ?       4.2219  0.5877  ?       ?      20.342  1.4445 ?              ?         
1 1 1 0   16  18 o 10.923  1.9329 1.0676  0.2920  1.7370  0.9052  0.9899  0.3084  12.051  3.5308 9.7957  1.5743 2.255055       3.865838  
1 1 1 0   16  21 o 11.486  1.0819 1.3648  0.2485  1.3648  0.2485  ?       ?       11.486  1.0819 ?       ?      ?              ?         
1 1 1 0   16  22 o 11.240  1.1833 1.3203  0.2660  1.3203  0.2660  ?       ?       11.240  1.1833 ?       ?      ?              ?         
1 1 1 0   16  24 o 12.866  0.8478 1.7598  0.2174  1.9053  0.3058  1.6113  0.3090  13.441  1.1377 12.290  1.2572 1.150854       1.695533  
1 1 1 0   16  25 o 5.0488  1.2250 0.2678  0.1750  0.4663  0.2236  -0.0455 0.2810  6.2477  1.7312 3.8499  1.7338 2.397840       2.450082  
1 1 1 0   17  0  o 51.769  2.1703 0.0000  0.0000  ?       ?       26.874  2.2471  ?       ?      51.769  2.1703 ?              ?         
1 1 1 0   17  1  o 49.353  2.1019 0.0000  0.0000  ?       ?       24.421  2.0747  ?       ?      49.353  2.1019 ?              ?         
1 1 1 0   17  2  o 59.944  1.7960 35.984  2.1491  34.414  2.9319  37.808  3.1596  58.538  2.5042 61.350  2.5750 -2.811409      3.591932  
1 1 1 0   17  3  o 77.545  2.3086 60.496  3.5737  58.191  4.8746  63.174  5.2546  75.964  3.2085 79.126  3.3204 -3.162651      4.617293  
1 1 1 0   17  4  o 67.217  2.0024 45.518  2.6917  45.015  3.7781  46.037  3.8358  66.841  2.8262 67.594  2.8374 -0.7526398     4.004781  
1 1 1 0   17  5  o 40.805  1.4903 16.737  1.1524  16.709  1.9742  16.751  1.4193  40.748  2.4225 40.862  1.7367 -0.1142693     2.980669  
1 1 1 0   17  6  o 35.722  1.5345 0.0000  0.0000  ?       ?       12.800  1.0963  ?       ?      35.722  1.5345 ?              ?         
1 1 1 0   17  7  o 58.574  2.4936 34.942  2.9150  33.716  3.9694  36.378  4.2945  57.486  3.4525 59.661  3.5991 -2.175285      4.987278  
1 1 1 0   17  8  o 60.870  2.6057 38.027  3.1689  37.112  4.3639  39.048  4.6092  60.121  3.6293 61.620  3.7400 -1.498734      5.211444  
1 1 1 0   17  9  o 27.481  0.9147 7.5552  0.5017  6.9896  0.6860  8.2056  0.7356  26.379  1.3002 28.584  1.2868 -2.204096      1.829316  
1 1 1 0   17  10 o 16.945  0.7607 2.8830  0.2577  2.7774  0.3647  2.9881  0.3641  16.634  1.0963 17.256  1.0549 -0.6220093     1.521437  
1 1 1 0   17  11 o 49.056  1.5069 24.489  1.4784  24.049  2.0758  24.941  2.1059  48.608  2.1353 49.504  2.1270 -0.8964539     3.013897  
1 1 1 0   17  12 o 43.531  1.3514 19.285  1.1762  19.126  1.6795  19.437  1.6479  43.345  1.9374 43.717  1.8847 -0.3718872     2.702849  
1 1 1 0   17  13 o 41.715  1.8079 0.0000  0.0000  ?       ?       17.750  1.5083  ?       ?      41.715  1.8079 ?              ?         
1 1 1 0   17  14 o 24.938  1.0479 6.2655  0.5060  6.1303  0.6373  6.4962  0.8326  24.620  1.2942 25.256  1.6484 -0.6357841     2.095718  
1 1 1 0   17  15 o 9.6936  1.9923 0.7091  0.2680  1.5418  0.8947  0.6271  0.2808  11.721  3.5290 7.6658  1.8502 4.055528       3.984582  
1 1 1 0   17  17 o 16.127  0.7495 2.6398  0.2417  2.6951  0.3405  2.5837  0.3431  16.300  1.0445 15.953  1.0752 0.3471756      1.499049  
1 1 1 0   17  18 o 16.750  1.0422 2.8550  0.3492  2.8550  0.3492  ?       ?       16.750  1.0422 ?       ?      ?              ?         
1 1 1 0   17  19 o 11.456  1.0493 1.3437  0.2404  1.3437  0.2404  ?       ?       11.456  1.0493 ?       ?      ?              ?         
1 1 1 0   17  20 o 11.043  1.0818 1.2617  0.2389  1.2617  0.2389  ?       ?       11.043  1.0818 ?       ?      ?              ?         
1 1 1 0   17  21 o 4.4253  2.0877 0.0000  0.0000  ?       ?       -0.3866 0.4883  ?       ?      4.4253  2.0877 ?              ?         
1 1 1 0   17  22 o 7.7355  1.5393 0.6671  0.2297  0.6671  0.2297  ?       ?       7.7355  1.5393 ?       ?      ?              ?         
1 1 1 0   17  23 o 9.1426  1.1537 1.1696  0.2667  2.1097  0.3416  -0.2975 0.4267  14.110  1.2105 4.1753  1.9644 9.934669       2.307413  
1 1 1 0   17  24 o 3.5862  1.2143 -0.1881 0.1975  -0.1053 0.2151  -0.6339 0.4990  3.2109  1.4712 3.9616  1.9322 -0.7507060     2.428522  
1 1 1 0   18  0  o 91.978  2.7377 85.690  5.0359  85.354  7.0936  86.032  7.1506  91.798  3.8637 92.157  3.8796 -0.3591614     5.475309  
1 1 1 0   18  1  f 76.737  3.2555 59.494  4.9590  55.684  6.5487  64.615  7.5927  73.941  4.4283 79.533  4.7733 -5.592293      6.511093  
1 1 1 0   18  2  o 85.980  3.6736 75.829  6.3072  78.645  9.2377  73.369  8.6326  87.433  5.2827 84.527  5.1064 2.906281       7.347290  
1 1 1 0   18  3  o 90.778  3.8979 85.262  7.0759  84.470  9.9154  86.084  10.101  90.363  5.4864 91.193  5.5382 -0.8301239     7.795722  
1 1 1 0   18  4  o 98.955  2.9884 99.934  5.8964  95.307  7.9712  105.526 8.7625  96.490  4.1306 101.421 4.3198 -4.931366      5.976855  
1 1 1 0   18  5  o 69.106  2.0793 48.162  2.8611  45.384  3.8336  51.654  4.2987  66.896  2.8653 71.315  3.0139 -4.418846      4.158552  
1 1 1 0   18  6  o 29.158  1.2927 0.0000  0.0000  ?       ?       8.5303  0.7539  ?       ?      29.158  1.2927 ?              ?         
1 1 1 0   18  7  o 29.108  0.9517 8.5084  0.5521  8.5470  0.8165  8.4758  0.7494  29.164  1.3998 29.053  1.2897 0.1108932      1.903363  
1 1 1 0   18  8  o 53.152  1.6175 28.488  1.7117  26.690  2.2918  30.755  2.5741  51.287  2.2343 55.016  2.3394 -3.728947      3.234918  
1 1 1 0   18  9  o 21.000  0.8060 4.4433  0.3354  4.3346  0.5069  4.5278  0.4472  20.764  1.2206 21.236  1.0530 -0.4720840     1.612074  
1 1 1 0   18  10 o 19.538  0.7644 3.7998  0.2971  3.3305  0.3996  4.3801  0.4443  18.200  1.0977 20.876  1.0642 -2.675388      1.528823  
1 1 1 0   18  11 o 33.116  1.6396 11.341  1.0766  10.472  1.5894  12.078  1.4635  31.868  2.4937 34.364  2.1294 -2.496773      3.279160  
1 1 1 0   18  12 o 48.409  1.9052 25.055  1.7630  22.550  2.8633  26.585  2.2374  46.055  3.1085 50.762  2.2038 -4.706989      3.810448  
1 1 1 0   18  13 o 9.9380  0.9195 0.8169  0.1544  0.3897  0.1818  1.9213  0.2924  6.0727  1.5033 13.803  1.0592 -7.730785      1.838984  
1 1 1 0   18  14 o 39.249  1.2651 15.747  0.9853  16.364  1.5013  15.281  1.3058  39.866  1.8830 38.632  1.6901 1.234093       2.530241  
1 1 1 0   18  15 o 21.402  1.0888 0.0000  0.0000  ?       ?       4.6360  0.4661  ?       ?      21.402  1.0888 ?              ?         
1 1 1 0   18  16 o 11.862  0.8290 1.4505  0.1927  1.7893  0.2734  1.1166  0.2715  13.279  1.0295 10.445  1.2996 2.834026       1.658006  
1 1 1 0   18  17 f 7.1740  1.3919 0.5472  0.1926  0.5472  0.1926  ?       ?       7.1740  1.3919 ?       ?      ?              ?         
1 1 1 0   18  18 o 20.052  0.8581 3.8424  0.3280  5.2761  0.5822  3.1760  0.3970  22.539  1.2916 17.564  1.1300 4.975365       1.716128  
1 1 1 0   18  19 o 10.219  0.8959 1.0933  0.1824  1.0908  0.2478  1.0963  0.2696  10.226  1.2115 10.212  1.3202 0.1372433E-01  1.791847  
1 1 1 0   18  20 o 8.0262  1.0815 0.7919  0.1844  1.3727  0.2525  0.1276  0.2700  11.495  1.0981 4.5574  1.8635 6.937750       2.162996  
1 1 1 0   18  21 o 13.006  1.4135 2.0845  0.3233  3.1489  0.4536  0.9851  0.4610  17.213  1.3175 8.7976  2.5012 8.415863       2.827012  
1 1 1 0   18  22 o 9.0737  1.2892 0.8787  0.2340  0.8787  0.2340  ?       ?       9.0737  1.2892 ?       ?      ?              ?         
1 1 1 0   18  23 o 4.3815  1.2596 0.1342  0.1681  0.1048  0.2118  0.1842  0.2763  4.0350  1.6504 4.7279  1.9033 -0.6929574     2.519210  
1 1 1 0   18  24 o 12.501  0.9165 1.7246  0.2254  1.9979  0.3132  1.4312  0.3245  13.654  1.1469 11.349  1.4298 2.305745       1.832987  
1 1 1 0   19  0  o 53.498  1.6017 28.695  1.7096  27.402  2.3204  30.230  2.5284  52.191  2.2229 54.805  2.3067 -2.613796      3.203467  
1 1 1 0   19  1  o 36.678  1.1431 13.399  0.8350  12.381  1.1200  14.672  1.2528  35.124  1.5943 38.233  1.6384 -3.108742      2.286112  
1 1 1 0   19  2  o 50.578  1.5184 25.777  1.5359  25.616  2.1751  25.937  2.1690  50.419  2.1570 50.738  2.1375 -0.3185959     3.036712  
1 1 1 0   19  3  o 41.449  1.7578 0.0000  0.0000  ?       ?       17.278  1.4572  ?       ?      41.449  1.7578 ?              ?         
1 1 1 0   19  4  o 39.755  1.2343 15.849  0.9791  15.085  1.3304  16.752  1.4463  38.718  1.7180 40.792  1.7728 -2.074009      2.468659  
1 1 1 0   19  5  o 35.311  1.1271 12.488  0.7939  11.439  1.0817  13.713  1.1689  33.710  1.6044 36.912  1.5834 -3.202126      2.254127  
1 1 1 0   19  6  o 29.320  0.9566 8.6335  0.5605  8.1302  0.7799  9.1712  0.8060  28.435  1.3714 30.205  1.3342 -1.770037      1.913295  
1 1 1 0   19  7  o 24.973  2.4908 6.3720  1.2441  6.3720  1.2441  ?       ?       24.973  2.4908 ?       ?      ?              ?         
1 1 1 0   19  8  o 47.203  2.1363 22.731  1.9969  20.283  2.6100  26.188  3.1013  44.232  2.9503 50.174  3.0905 -5.942337      4.272641  
1 1 1 0   19  9  o 30.064  1.3369 0.0000  0.0000  ?       ?       9.1161  0.8038  ?       ?      30.064  1.3369 ?              ?         
1 1 1 0   19  10 o 19.987  1.0463 0.0000  0.0000  ?       ?       4.0214  0.4183  ?       ?      19.987  1.0463 ?              ?         
1 1 1 0   19  11 f 38.004  1.2091 14.676  0.9175  13.736  1.2569  15.747  1.3422  36.705  1.7122 39.303  1.7075 -2.597404      2.418108  
1 1 1 0   19  12 o 19.554  0.7908 3.5948  0.2949  4.7861  0.5225  3.0383  0.3571  21.752  1.2011 17.357  1.0288 4.394558       1.581521  
1 1 1 0   19  13 o 42.185  1.8476 0.0000  0.0000  ?       ?       18.371  1.5588  ?       ?      42.185  1.8476 ?              ?         
1 1 1 0   19  14 o 19.801  0.8051 3.8914  0.3130  4.4288  0.5037  3.5536  0.3994  20.872  1.2066 18.730  1.0662 2.142269       1.610191  
1 1 1 0   19  15 o 8.6326  0.9374 0.7233  0.1529  0.5369  0.1910  1.0553  0.2549  7.1115  1.3925 10.154  1.2554 -3.042201      1.874806  
1 1 1 0   19  16 o 24.217  0.8930 5.8379  0.4207  6.7912  0.6980  5.2939  0.5272  25.675  1.3594 22.760  1.1583 2.914564       1.785939  
1 1 1 0   19  18 o 13.542  1.0383 1.7969  0.2461  1.6499  0.2816  2.2727  0.5066  12.624  1.1152 14.460  1.7517 -1.835812      2.076519  
1 1 1 0   19  19 f 7.2743  1.1137 0.6726  0.1686  0.9533  0.2145  0.2181  0.2729  9.5676  1.1207 4.9810  1.9249 4.586624       2.227346  
1 1 1 0   19  20 o 14.495  1.0456 2.2468  0.2840  2.2053  0.3455  2.3332  0.4985  14.479  1.1930 14.512  1.7175 -0.3392792E-01 2.091241  
1 1 1 0   19  21 o 13.105  1.0806 1.7997  0.2832  1.7997  0.2832  ?       ?       13.105  1.0806 ?       ?      ?              ?         
1 1 1 0   19  22 o 7.0856  1.4059 0.4910  0.1827  0.3644  0.2072  0.9351  0.3881  5.6016  1.7004 8.5695  2.2395 -2.967870      2.811872  
1 1 1 0   19  23 o 7.4064  1.9517 0.0000  0.0000  ?       ?       0.6852  0.2932  ?       ?      7.4064  1.9517 ?              ?         
1 1 1 0   20  0  o 46.580  1.4045 21.863  1.3084  21.641  1.8502  22.084  1.8506  46.342  1.9962 46.817  1.9764 -0.4749260     2.809080  
1 1 1 0   20  1  f 56.505  2.4554 32.541  2.7630  30.464  3.7048  35.144  4.1477  54.518  3.3977 58.492  3.5455 -3.974220      4.910734  
1 1 1 0   20  2  o 23.705  1.5458 5.6357  0.6933  3.4466  0.9230  8.4712  1.0504  18.422  2.5050 28.988  1.8119 -10.56548      3.091628  
1 1 1 0   20  3  o 19.432  1.5367 4.2158  0.5343  2.7576  0.8826  5.0594  0.6713  16.442  2.6841 22.423  1.4970 -5.981453      3.073338  
1 1 1 0   20  4  o 24.572  1.4043 6.7243  0.5580  5.0529  1.1319  7.2609  0.6414  22.257  2.5428 26.887  1.1927 -4.629622      2.808629  
1 1 1 0   20  5  o 44.576  1.8980 0.0000  0.0000  ?       ?       20.129  1.6921  ?       ?      44.576  1.8980 ?              ?         
1 1 1 0   20  6  o 32.064  1.4027 0.0000  0.0000  ?       ?       10.367  0.8996  ?       ?      32.064  1.4027 ?              ?         
1 1 1 0   20  7  o 31.204  1.9533 0.0000  0.0000  ?       ?       9.9154  1.2191  ?       ?      31.204  1.9533 ?              ?         
1 1 1 0   20  8  o 22.211  1.2330 4.9760  0.5477  4.9760  0.5477  ?       ?       22.211  1.2330 ?       ?      ?              ?         
1 1 1 0   20  9  o 20.149  1.0408 0.0000  0.0000  ?       ?       4.0886  0.4194  ?       ?      20.149  1.0408 ?              ?         
1 1 1 0   20  10 o 40.203  1.7454 0.0000  0.0000  ?       ?       16.539  1.4034  ?       ?      40.203  1.7454 ?              ?         
1 1 1 0   20  11 o 11.825  0.7452 1.4277  0.1741  1.5774  0.2374  1.2538  0.2560  12.513  0.9488 11.137  1.1495 1.376191       1.490475  
1 1 1 0   20  12 o 33.075  1.4682 0.0000  0.0000  ?       ?       11.172  0.9712  ?       ?      33.075  1.4682 ?              ?         
1 1 1 0   20  13 o 34.046  1.5154 0.0000  0.0000  ?       ?       11.930  1.0319  ?       ?      34.046  1.5154 ?              ?         
1 1 1 0   20  14 o 11.302  1.0058 1.2981  0.2274  1.2981  0.2274  ?       ?       11.302  1.0058 ?       ?      ?              ?         
1 1 1 0   20  15 o 19.249  1.0258 3.8147  0.3818  3.7346  0.4802  3.9524  0.6295  19.061  1.2597 19.437  1.6194 -0.3762264     2.051671  
1 1 1 0   20  16 o 14.042  0.8159 1.9598  0.2222  2.7948  0.3507  1.3999  0.2871  16.479  1.0641 11.605  1.2372 4.873759       1.631832  
1 1 1 0   20  17 o 7.2700  0.9174 0.5813  0.1754  1.3334  0.2401  -0.2801 0.2570  11.379  1.0550 3.1609  1.5012 8.218176       1.834839  
1 1 1 0   20  18 o 9.9874  1.4464 1.8562  0.3181  -1.1650 0.9746  2.2165  0.3365  5.4092  2.6521 14.566  1.1553 -9.156410      2.892773  
1 1 1 0   20  19 f 8.3410  1.1505 0.7884  0.1844  0.8486  0.2413  0.7040  0.2857  8.9133  1.3538 7.7687  1.8605 1.144571       2.300955  
1 1 1 0   20  20 o 10.847  2.0232 1.0495  0.3362  2.9415  0.9343  0.7681  0.3603  13.871  3.3914 7.8239  2.2071 6.047020       4.046320  
1 1 1 0   20  21 o 3.1457  1.0418 -0.1772 0.1653  -0.0628 0.2028  -0.4036 0.2853  3.2458  1.4667 3.0457  1.4799 0.2001014      2.083589  
1 1 1 0   20  22 o 8.9706  1.4560 0.8979  0.2612  0.8979  0.2612  ?       ?       8.9706  1.4560 ?       ?      ?              ?         
1 1 1 0   21  0  o 37.144  1.1532 13.888  0.8542  14.094  1.2609  13.714  1.1612  37.387  1.6862 36.900  1.5735 0.4869232      2.306342  
1 1 1 0   21  1  o 30.220  1.3095 0.0000  0.0000  ?       ?       9.1815  0.7915  ?       ?      30.220  1.3095 ?              ?         
1 1 1 0   21  2  o 35.627  1.1083 12.795  0.7894  12.302  1.1026  13.313  1.1307  34.922  1.5786 36.332  1.5561 -1.409977      2.216600  
1 1 1 0   21  3  o 15.014  0.6423 2.1009  0.1856  1.6712  0.2282  2.9409  0.3191  12.908  0.8840 17.120  0.9320 -4.211797      1.284508  
1 1 1 0   21  4  o 23.134  0.9148 5.0240  0.3793  6.2373  0.7531  4.6115  0.4391  24.844  1.5156 21.423  1.0248 3.421148       1.829534  
1 1 1 0   21  5  o 52.570  1.6109 28.298  1.6927  27.412  2.3448  29.262  2.4460  51.718  2.2669 53.422  2.2893 -1.703918      3.221794  
1 1 1 0   21  7  o 10.914  0.7365 1.2169  0.1580  1.3217  0.2111  1.0835  0.2383  11.465  0.9208 10.364  1.1497 1.100616       1.472962  
1 1 1 0   21  8  o 10.748  0.7789 1.2023  0.1619  1.4621  0.2211  0.9019  0.2378  12.055  0.9172 9.4421  1.2592 2.612792       1.557863  
1 1 1 0   21  9  o 24.816  1.1520 0.0000  0.0000  ?       ?       6.2232  0.5718  ?       ?      24.816  1.1520 ?              ?         
1 1 1 0   21  10 o 4.7690  1.4827 0.2317  0.1563  0.2317  0.1563  ?       ?       4.7690  1.4827 ?       ?      ?              ?         
1 1 1 0   21  11 o 13.053  0.9620 1.8046  0.2376  2.4341  0.3337  1.1577  0.3383  15.499  1.0765 10.607  1.5947 4.892502       1.924019  
1 1 1 0   21  12 o 25.048  1.1645 6.5269  0.5823  6.6245  0.8030  6.4188  0.8455  25.278  1.5883 24.817  1.7035 0.4615784      2.329089  
1 1 1 0   21  13 o 29.096  0.9959 8.4835  0.5622  9.7816  0.9387  7.7576  0.7020  30.700  1.5288 27.492  1.2767 3.208002       1.991787  
1 1 1 0   21  14 o 16.451  0.7590 2.7020  0.2464  3.2644  0.3879  2.3215  0.3191  17.844  1.0870 15.057  1.0595 2.786927       1.517946  
1 1 1 0   21  15 o 4.1799  1.0810 -0.1452 0.1482  -0.4476 0.1830  0.4320  0.2528  2.1548  1.0726 6.2050  1.8772 -4.050200      2.162014  
1 1 1 0   21  16 o 11.080  0.8682 1.2892  0.1871  1.3265  0.2409  1.2324  0.2972  11.340  1.0622 10.819  1.3735 0.5203943      1.736327  
1 1 1 0   21  17 o 15.051  1.9636 3.0808  0.4735  2.3962  0.9552  3.3038  0.5452  12.624  3.6041 17.478  1.5598 -4.853456      3.927127  
1 1 1 0   21  18 o 7.5457  0.9965 0.4636  0.1730  -0.0409 0.2131  1.4372  0.2961  3.4542  1.5343 11.637  1.2721 -8.183096      1.993072  
1 1 1 0   21  19 o 8.8348  1.0003 0.8204  0.1689  0.6855  0.2113  1.0597  0.2814  7.8370  1.3982 9.8326  1.4308 -1.995676      2.000536  
1 1 1 0   21  20 o 10.881  0.8936 1.2415  0.1907  1.0734  0.2423  1.5149  0.3091  9.9784  1.2141 11.783  1.3115 -1.804842      1.787199  
1 1 1 0   22  0  o 13.706  0.6299 1.8822  0.1725  1.8058  0.2388  1.9656  0.2496  13.415  0.8901 13.997  0.8915 -0.5811367     1.259774  
1 1 1 0   22  1  o 27.881  1.2244 0.0000  0.0000  ?       ?       7.8278  0.6828  ?       ?      27.881  1.2244 ?              ?         
1 1 1 0   22  2  o 14.162  0.8914 0.0000  0.0000  ?       ?       2.0134  0.2525  ?       ?      14.162  0.8914 ?              ?         
1 1 1 0   22  3  o 39.362  1.2263 15.743  0.9651  15.265  1.3609  16.227  1.3690  38.753  1.7558 39.971  1.7125 -1.217972      2.452639  
1 1 1 0   22  4  o 21.752  1.0442 0.0000  0.0000  ?       ?       4.7645  0.4543  ?       ?      21.752  1.0442 ?              ?         
1 1 1 0   22  5  o 24.343  1.1237 0.0000  0.0000  ?       ?       5.9756  0.5471  ?       ?      24.343  1.1237 ?              ?         
1 1 1 0   22  6  f 29.600  1.8807 0.0000  0.0000  ?       ?       8.9957  1.1134  ?       ?      29.600  1.8807 ?              ?         
1 1 1 0   22  7  o 9.4659  1.0265 1.0271  0.1675  1.2191  0.2077  0.6700  0.2833  11.002  0.9437 7.9296  1.8231 3.072761       2.052906  
1 1 1 0   22  8  f 23.662  1.0869 5.5937  0.5080  6.6237  0.7984  4.8932  0.6584  25.439  1.5693 21.885  1.5043 3.553808       2.173797  
1 1 1 0   22  9  o 26.273  1.2343 0.0000  0.0000  ?       ?       7.0163  0.6486  ?       ?      26.273  1.2343 ?              ?         
1 1 1 0   22  10 o 7.8340  0.9837 0.6914  0.1381  0.7943  0.1714  0.5007  0.2333  8.8566  0.9674 6.8113  1.7131 2.045355       1.967413  
1 1 1 0   22  11 o 20.458  0.7901 4.2714  0.3225  4.2390  0.4716  4.2999  0.4419  20.370  1.1577 20.546  1.0755 -0.1754971     1.580138  
1 1 1 0   22  12 o 19.079  0.8088 3.5620  0.2990  4.3834  0.5049  3.1184  0.3710  20.669  1.2213 17.488  1.0608 3.181103       1.617638  
1 1 1 0   22  13 o 3.4506  1.1383 -0.3906 0.1671  -0.5607 0.1942  0.0959  0.3284  2.0901  1.0517 4.8111  2.0191 -2.720929      2.276543  
1 1 1 0   22  14 o 11.280  1.9593 1.8397  0.3892  1.0391  0.9891  1.9863  0.4233  8.9270  3.5979 13.632  1.5527 -4.705010      3.918655  
1 1 1 0   22  15 o 13.822  1.0331 1.9752  0.2856  1.9752  0.2856  ?       ?       13.822  1.0331 ?       ?      ?              ?         
1 1 1 0   22  16 o 18.395  0.8069 3.5412  0.2957  3.4791  0.4351  3.5946  0.4032  18.206  1.1949 18.583  1.0848 -0.3770313     1.613850  
1 1 1 0   22  17 o 6.0719  1.7786 0.3422  0.2503  -0.0813 0.9504  0.3737  0.2595  6.4003  2.9943 5.7435  1.9204 0.6568146      3.557264  
1 1 1 0   22  18 o 4.3516  1.8414 0.0000  0.0000  ?       ?       0.0959  0.2769  ?       ?      4.3516  1.8414 ?              ?         
1 1 1 0   22  19 o 5.5179  2.2505 0.0000  0.0000  ?       ?       0.3109  0.3927  ?       ?      5.5179  2.2505 ?              ?         
1 1 1 0   23  0  o 25.133  1.1278 0.0000  0.0000  ?       ?       6.3640  0.5669  ?       ?      25.133  1.1278 ?              ?         
1 1 1 0   23  1  o 8.2459  0.9647 0.6840  0.1591  0.6840  0.1591  ?       ?       8.2459  0.9647 ?       ?      ?              ?         
1 1 1 0   23  2  o 17.093  0.8320 2.9404  0.2837  3.2457  0.4123  2.6656  0.3911  17.938  1.1492 16.249  1.2035 1.688581       1.664060  
1 1 1 0   23  3  o 24.371  1.5753 0.0000  0.0000  ?       ?       6.0436  0.7678  ?       ?      24.371  1.5753 ?              ?         
1 1 1 0   23  4  o 9.3255  0.7747 0.8972  0.1394  0.9625  0.1792  0.7972  0.2217  9.7778  0.9163 8.8731  1.2493 0.9046965      1.549308  
1 1 1 0   23  5  o 45.913  1.9925 0.0000  0.0000  ?       ?       21.767  1.8296  ?       ?      45.913  1.9925 ?              ?         
1 1 1 0   23  6  o 13.622  1.4849 0.0000  0.0000  ?       ?       1.8951  0.4045  ?       ?      13.622  1.4849 ?              ?         
1 1 1 0   23  7  o 24.509  1.1417 0.0000  0.0000  ?       ?       6.0922  0.5597  ?       ?      24.509  1.1417 ?              ?         
1 1 1 0   23  8  o 12.203  1.0318 0.0000  0.0000  ?       ?       1.5102  0.2518  ?       ?      12.203  1.0318 ?              ?         
1 1 1 0   23  9  o 15.079  1.0490 0.0000  0.0000  ?       ?       2.3134  0.3164  ?       ?      15.079  1.0490 ?              ?         
1 1 1 0   23  10 o 10.254  2.2500 0.8064  0.3141  2.0694  1.1343  0.7016  0.3268  12.550  4.0093 7.9571  2.0433 4.593151       4.499956  
1 1 1 0   23  11 o 10.264  1.9189 1.3713  0.2651  0.8479  1.0480  1.4071  0.2741  8.8512  3.6540 11.676  1.1736 -2.824859      3.837815  
1 1 1 0   23  12 o 11.437  0.7894 1.3057  0.1767  1.1263  0.2235  1.6050  0.2887  10.443  1.0699 12.431  1.1611 -1.987954      1.578848  
1 1 1 0   23  13 o 21.458  0.8805 4.7987  0.3714  4.8083  0.5804  4.7921  0.4834  21.395  1.3565 21.522  1.1229 -0.1272812     1.761000  
1 1 1 0   23  14 o 10.871  1.2661 0.0000  0.0000  ?       ?       1.2454  0.2753  ?       ?      10.871  1.2661 ?              ?         
1 1 1 0   23  15 o 14.762  1.1096 0.0000  0.0000  ?       ?       2.2784  0.3276  ?       ?      14.762  1.1096 ?              ?         
1 1 1 0   23  16 o 15.430  1.0677 0.0000  0.0000  ?       ?       2.4897  0.3295  ?       ?      15.430  1.0677 ?              ?         
1 1 1 0   23  17 o 11.302  1.1069 1.3419  0.2502  1.3419  0.2502  ?       ?       11.302  1.1069 ?       ?      ?              ?         
1 1 1 0   23  18 o 11.957  1.0820 1.4645  0.2273  1.3215  0.2603  1.9226  0.4660  11.106  1.1721 12.809  1.8191 -1.702221      2.164003  
1 1 1 0   24  0  o 17.305  0.9206 0.0000  0.0000  ?       ?       3.0142  0.3186  ?       ?      17.305  0.9206 ?              ?         
1 1 1 0   24  1  o 15.765  0.6602 2.3665  0.2024  1.8860  0.2538  3.2067  0.3356  13.686  0.9271 17.844  0.9403 -4.157883      1.320467  
1 1 1 0   24  2  o 8.1938  0.7913 0.5604  0.1137  0.3348  0.1332  1.1638  0.2179  5.6446  1.2149 10.743  1.0140 -5.098511      1.582505  
1 1 1 0   24  3  o 12.174  0.9386 0.0000  0.0000  ?       ?       1.4945  0.2285  ?       ?      12.174  0.9386 ?              ?         
1 1 1 0   24  4  o 2.2317  1.0793 -0.2374 0.1474  -0.2374 0.1474  ?       ?       2.2317  1.0793 ?       ?      ?              ?         
1 1 1 0   24  5  o 13.761  0.9802 0.0000  0.0000  ?       ?       1.9152  0.2698  ?       ?      13.761  0.9802 ?              ?         
1 1 1 0   24  6  o 23.972  1.7051 6.2156  0.7668  3.7790  1.0375  9.1489  1.1384  18.452  2.8115 29.493  1.9299 -11.04123      3.410138  
1 1 1 0   24  7  o 5.9251  2.7945 -0.7222 0.8737  -0.7222 0.8737  ?       ?       5.9251  2.7945 ?       ?      ?              ?         
1 1 1 0   24  8  o 9.4907  0.7646 0.8227  0.1373  0.6215  0.1651  1.2727  0.2469  7.8120  1.0568 11.169  1.1054 -3.357468      1.529265  
1 1 1 0   24  9  o 10.682  1.1617 0.0000  0.0000  ?       ?       1.1752  0.2482  ?       ?      10.682  1.1617 ?              ?         
1 1 1 0   24  10 o 5.6898  1.8535 0.0000  0.0000  ?       ?       0.3507  0.2417  ?       ?      5.6898  1.8535 ?              ?         
1 1 1 0   24  11 o 5.5527  1.2335 0.3341  0.1496  0.3383  0.1875  0.3267  0.2480  5.5517  1.6006 5.5536  1.8774 -0.1845837E-02 2.467094  
1 1 1 0   24  12 o 23.630  1.2009 0.0000  0.0000  ?       ?       5.8467  0.5676  ?       ?      23.630  1.2009 ?              ?         
1 1 1 0   24  13 o 17.104  1.2075 3.0737  0.4131  3.0737  0.4131  ?       ?       17.104  1.2075 ?       ?      ?              ?         
1 1 1 0   24  14 o 18.815  0.7977 3.6948  0.2987  3.8790  0.4491  3.5487  0.4000  19.201  1.1696 18.429  1.0851 0.7720051      1.595447  
1 1 1 0   24  15 o 14.399  1.0824 2.3135  0.2992  3.1150  0.4352  1.5950  0.4120  16.998  1.2801 11.801  1.7457 5.196726       2.164756  
1 1 1 0   24  16 o 13.804  1.7343 0.0000  0.0000  ?       ?       2.1985  0.4788  ?       ?      13.804  1.7343 ?              ?         
1 1 1 0   24  17 o 12.570  0.9222 1.7137  0.2230  2.3668  0.3312  1.1725  0.3015  14.895  1.1119 10.245  1.4716 4.649321       1.844456  
1 1 1 0   25  0  o 10.115  1.6905 1.4144  0.3593  0.0385  0.7698  1.7975  0.4062  6.9742  3.0139 13.256  1.5322 -6.282126      3.380967  
1 1 1 0   25  1  o 15.014  1.6743 2.3924  0.3863  2.4550  0.8657  2.3768  0.4317  14.768  3.0351 15.261  1.4145 -0.4925737     3.348506  
1 1 1 0   25  2  o 12.734  1.8784 1.8925  0.2644  1.6208  0.9335  1.9162  0.2757  11.706  3.6209 13.762  1.0016 -2.055465      3.756851  
1 1 1 0   25  3  o 6.7450  0.9094 0.3891  0.1156  0.1969  0.1380  0.8401  0.2114  4.4058  1.3977 9.0843  1.1636 -4.678520      1.818716  
1 1 1 0   25  4  o 12.193  1.0071 0.0000  0.0000  ?       ?       1.5097  0.2456  ?       ?      12.193  1.0071 ?              ?         
1 1 1 0   25  5  o 31.411  2.0240 0.0000  0.0000  ?       ?       10.520  1.2715  ?       ?      31.411  2.0240 ?              ?         
1 1 1 0   25  6  o 16.775  0.9997 0.0000  0.0000  ?       ?       2.8622  0.3354  ?       ?      16.775  0.9997 ?              ?         
1 1 1 0   25  7  o 11.047  1.1083 0.0000  0.0000  ?       ?       1.2551  0.2449  ?       ?      11.047  1.1083 ?              ?         
1 1 1 0   25  8  o 8.1972  0.8858 0.6748  0.1423  0.5727  0.1808  0.8413  0.2309  7.4206  1.2180 8.9739  1.2865 -1.553357      1.771569  
1 1 1 0   25  9  o 2.8684  1.3705 0.0000  0.0000  ?       ?       -0.2658 0.2194  ?       ?      2.8684  1.3705 ?              ?         
1 1 1 0   25  10 o 10.459  1.2610 0.0000  0.0000  ?       ?       1.1487  0.2638  ?       ?      10.459  1.2610 ?              ?         
1 1 1 0   25  11 o 16.816  0.8157 2.8213  0.2661  3.5230  0.4479  2.4386  0.3308  18.314  1.2229 15.318  1.0798 2.995670       1.631407  
1 1 1 0   25  12 o 8.1997  1.2241 0.9028  0.2004  1.2102  0.2482  0.3274  0.3396  10.734  1.1559 5.6649  2.1581 5.069551       2.448208  
1 1 1 0   25  13 o 10.836  1.1365 1.2363  0.2463  1.2363  0.2463  ?       ?       10.836  1.1365 ?       ?      ?              ?         
1 1 1 0   25  14 o 16.750  0.8576 2.8896  0.2812  3.4090  0.4580  2.5752  0.3563  17.867  1.2817 15.633  1.1397 2.233690       1.715139  
1 1 1 0   25  15 o 18.191  1.3049 3.6022  0.4748  3.6022  0.4748  ?       ?       18.191  1.3049 ?       ?      ?              ?         
1 1 1 0   26  0  o 12.248  0.9811 0.0000  0.0000  ?       ?       1.5211  0.2403  ?       ?      12.248  0.9811 ?              ?         
1 1 1 0   26  1  o 30.447  1.3731 0.0000  0.0000  ?       ?       9.5451  0.8361  ?       ?      30.447  1.3731 ?              ?         
1 1 1 0   26  2  o 13.729  0.9619 0.0000  0.0000  ?       ?       1.9132  0.2641  ?       ?      13.729  0.9619 ?              ?         
1 1 1 0   26  3  o 3.0715  1.4186 0.0000  0.0000  ?       ?       -0.1540 0.2048  ?       ?      3.0715  1.4186 ?              ?         
1 1 1 0   26  4  o 20.026  1.0090 0.0000  0.0000  ?       ?       4.0929  0.4041  ?       ?      20.026  1.0090 ?              ?         
1 1 1 0   26  5  o 17.096  1.5144 0.0000  0.0000  ?       ?       3.0924  0.5178  ?       ?      17.096  1.5144 ?              ?         
1 1 1 0   26  6  o 9.1052  0.9772 0.8519  0.1779  0.8519  0.1779  ?       ?       9.1052  0.9772 ?       ?      ?              ?         
1 1 1 0   26  8  o 8.9030  1.1626 0.9690  0.1849  1.1650  0.2298  0.6093  0.3113  10.597  1.0841 7.2091  2.0571 3.387836       2.325262  
1 1 1 0   26  9  o 14.979  0.8635 2.1409  0.2379  1.8451  0.2787  2.9367  0.4571  13.341  1.0444 16.616  1.3755 -3.275349      1.727072  
1 1 1 0   26  10 o 8.3366  1.5225 0.0000  0.0000  ?       ?       0.7728  0.2444  ?       ?      8.3366  1.5225 ?              ?         
1 1 1 0   26  11 o 17.375  0.7709 3.1296  0.2658  3.3954  0.4075  2.9329  0.3506  17.979  1.1333 16.770  1.0452 1.209141       1.541724  
1 1 1 0   26  12 o 20.131  1.1284 0.0000  0.0000  ?       ?       4.2893  0.4543  ?       ?      20.131  1.1284 ?              ?         
1 1 1 0   26  13 o 13.301  1.7915 0.0000  0.0000  ?       ?       2.0726  0.4766  ?       ?      13.301  1.7915 ?              ?         
1 1 1 0   26  14 o 8.0239  3.5305 1.3086  1.0948  1.3086  1.0948  ?       ?       8.0239  3.5305 ?       ?      ?              ?         
1 1 1 0   27  0  o 36.117  1.1982 13.736  0.8635  13.534  1.2587  13.916  1.1867  35.797  1.7581 36.437  1.6284 -0.6397285     2.396430  
1 1 1 0   27  1  o 10.415  1.0387 0.0000  0.0000  ?       ?       1.1106  0.2164  ?       ?      10.415  1.0387 ?              ?         
1 1 1 0   27  2  o 10.398  1.3583 2.1833  0.2835  -2.1307 1.0609  2.5150  0.2942  5.1112  2.5495 15.684  0.9378 -10.57319      2.716524  
1 1 1 0   27  3  o 14.818  1.0492 0.0000  0.0000  ?       ?       2.2632  0.3109  ?       ?      14.818  1.0492 ?              ?         
1 1 1 0   27  4  o 15.594  0.8520 2.3391  0.2460  2.0581  0.2901  3.0577  0.4639  14.139  1.0260 17.049  1.3605 -2.910167      1.704002  
1 1 1 0   27  5  o 5.5032  0.8098 0.2042  0.1522  0.7800  0.1942  -0.7113 0.2449  8.6793  1.1187 2.3272  1.1710 6.352072       1.619513  
1 1 1 0   27  6  o 5.1077  1.2071 0.2761  0.1399  0.2743  0.1711  0.2797  0.2429  5.0116  1.5504 5.2037  1.8505 -0.1921134     2.414194  
1 1 1 0   27  7  o 4.4943  1.0404 0.1921  0.1346  0.3652  0.1640  -0.1645 0.2355  5.7371  1.4325 3.2516  1.5093 2.485466       2.080892  
1 1 1 0   27  8  f 7.4065  0.9805 0.5785  0.1694  1.3088  0.2517  -0.0265 0.2290  11.178  1.1257 3.6352  1.6056 7.542624       1.960938  
1 1 1 0   27  10 o 10.606  1.9870 1.8792  0.4282  1.1037  1.1731  1.9984  0.4599  7.9935  3.5730 13.218  1.7399 -5.224207      3.974090  
1 1 1 0   27  12 o 16.328  1.1024 0.0000  0.0000  ?       ?       2.8368  0.3600  ?       ?      16.328  1.1024 ?              ?         
1 1 1 0   28  0  o 25.204  1.2055 0.0000  0.0000  ?       ?       6.6244  0.6076  ?       ?      25.204  1.2055 ?              ?         
1 1 1 0   28  1  o 6.7317  1.2876 0.4871  0.1672  0.4871  0.1672  ?       ?       6.7317  1.2876 ?       ?      ?              ?         
1 1 1 0   28  2  f 9.4542  0.8148 0.9323  0.1522  1.1061  0.2171  0.7644  0.2135  10.355  1.0483 8.5535  1.2478 1.801275       1.629698  
1 1 1 0   28  3  o 10.208  0.7624 1.0612  0.1521  0.9901  0.1927  1.1783  0.2475  9.7959  0.9837 10.620  1.1650 -0.8245754     1.524774  
1 1 1 0   28  4  o 4.8770  1.8954 0.0000  0.0000  ?       ?       0.2042  0.2654  ?       ?      4.8770  1.8954 ?              ?         
1 1 1 0   28  5  o 21.590  1.0194 5.0453  0.4353  5.7836  0.6109  4.2840  0.6203  23.339  1.3088 19.842  1.5632 3.496967       2.038743  
1 1 1 0   28  6  o 5.2197  1.7617 -0.1843 0.3508  -0.2088 0.9633  -0.1806 0.3767  6.2734  2.9515 4.1661  1.9242 2.107270       3.523355  
1 1 1 0   28  7  o 13.310  0.8231 1.7164  0.2094  2.6526  0.3557  1.2198  0.2591  15.887  1.1195 10.732  1.2071 5.155862       1.646251  
1 1 1 0   28  8  o 16.333  1.1578 2.8309  0.3782  2.8309  0.3782  ?       ?       16.333  1.1578 ?       ?      ?              ?         
1 1 1 0   28  9  o 17.427  1.1558 3.2441  0.4028  3.2441  0.4028  ?       ?       17.427  1.1558 ?       ?      ?              ?         
1 1 1 0   28  10 o 13.713  1.1661 0.0000  0.0000  ?       ?       2.0144  0.3198  ?       ?      13.713  1.1661 ?              ?         
1 1 1 0   29  0  o 8.5001  1.8417 1.0385  0.3552  0.1113  0.9520  1.1884  0.3828  6.8478  3.1217 10.152  1.9551 -3.304595      3.683429  
1 1 1 0   29  1  o 8.8607  2.0034 1.0614  0.3656  0.7685  0.9609  1.1109  0.3953  8.0223  3.4140 9.6991  2.0973 -1.676806      4.006768  
1 1 1 0   29  2  o 9.4476  1.2334 0.0000  0.0000  ?       ?       0.9420  0.2331  ?       ?      9.4476  1.2334 ?              ?         
1 1 1 0   29  3  o 8.3339  1.2255 0.7341  0.2043  0.7341  0.2043  ?       ?       8.3339  1.2255 ?       ?      ?              ?         
1 1 1 0   29  4  o 4.0241  1.8881 0.0000  0.0000  ?       ?       -0.2685 0.3873  ?       ?      4.0241  1.8881 ?              ?         
1 1 1 0   29  5  f 10.910  1.0725 1.2546  0.2340  1.2546  0.2340  ?       ?       10.910  1.0725 ?       ?      ?              ?         
1 1 1 0   29  6  o 16.548  0.8298 2.7024  0.2613  3.5482  0.4647  2.3113  0.3160  18.236  1.2742 14.860  1.0632 3.375460       1.659502  
1 1 1 0   29  7  o 11.596  1.0996 0.0000  0.0000  ?       ?       1.4319  0.2550  ?       ?      11.596  1.0996 ?              ?         
1 1 1 0   29  8  o 4.7021  1.7996 0.0000  0.0000  ?       ?       0.2220  0.2370  ?       ?      4.7021  1.7996 ?              ?         
1 1 1 0   30  1  o 5.8604  1.4844 0.4236  0.2224  -1.7176 0.9915  0.5371  0.2282  4.8994  2.4468 6.8214  1.6815 -1.922010      2.968898  
1 1 1 0   30  2  o 5.1095  1.1987 0.2897  0.1392  0.2703  0.1748  0.3232  0.2299  4.9015  1.5748 5.3176  1.8076 -0.4161015     2.397408  
1 1 1 0   30  3  o 6.0403  0.9368 0.2878  0.1475  -0.1186 0.1913  0.8837  0.2317  2.9809  1.3747 9.0996  1.2730 -6.118785      1.873614  
1 1 1 0   30  4  o 4.7600  1.1100 0.1806  0.1410  -0.0262 0.1843  0.4723  0.2189  3.2212  1.4292 6.2988  1.6987 -3.077654      2.219977  
1 1 1 0   30  5  o 4.5937  1.2376 0.1949  0.1528  0.1459  0.1912  0.2816  0.2541  4.1048  1.6061 5.0827  1.8833 -0.9779439     2.475120  
1 1 1 0   31  0  o 4.6248  1.2371 0.2096  0.1552  0.2328  0.1949  0.1692  0.2566  4.6834  1.6586 4.5662  1.8359 0.1171589      2.474118  
1 1 1 0   31  1  o 7.5897  1.1287 0.7063  0.1660  0.8600  0.2153  0.4815  0.2604  8.9328  1.2053 6.2466  1.9086 2.686220       2.257307  
1 1 1 0   31  2  o 5.8983  1.0754 0.4565  0.1540  0.6408  0.1837  0.0204  0.2825  7.7259  1.1889 4.0706  1.7923 3.655285       2.150735  
1 1 1 1   -33 7  o 9.1682  1.0687 0.9860  0.1795  0.3955  0.2435  1.6886  0.2656  5.7172  1.8603 12.619  1.0523 -6.902032      2.137309  
1 1 1 1   -33 8  o 13.596  0.8393 1.9961  0.2265  1.9274  0.3375  2.0525  0.3055  13.314  1.2673 13.877  1.1009 -0.5624895     1.678696  
1 1 1 1   -33 9  o 7.8572  1.0197 0.7443  0.1482  0.4992  0.2320  0.9133  0.1927  6.4254  1.7561 9.2890  1.0370 -2.863675      2.039410  
1 1 1 1   -33 10 o 2.1006  1.0481 0.0000  0.0000  ?       ?       -0.4415 0.1800  ?       ?      2.1006  1.0481 ?              ?         
1 1 1 1   -32 0  o 7.2032  1.0523 0.7042  0.1729  0.0617  0.2773  1.1126  0.2211  4.1739  1.8063 10.232  1.0802 -6.058467      2.104683  
1 1 1 1   -32 1  o 5.3755  1.1655 0.3616  0.1477  0.1230  0.2762  0.4571  0.1747  4.4156  1.8523 6.3354  1.4152 -1.919763      2.331063  
1 1 1 1   -32 2  o 9.5103  1.0081 1.0325  0.1729  0.9375  0.2954  1.0819  0.2132  8.9138  1.7186 10.107  1.0545 -1.193182      2.016290  
1 1 1 1   -32 3  o 7.4239  1.2264 0.0000  0.0000  ?       ?       0.5947  0.1821  ?       ?      7.4239  1.2264 ?              ?         
1 1 1 1   -32 4  o 19.017  0.9742 3.9237  0.3699  3.6580  0.5077  4.2243  0.5401  18.324  1.3853 19.710  1.3700 -1.385321      1.948382  
1 1 1 1   -32 5  o 17.070  0.8991 3.0870  0.3056  2.7624  0.4117  3.4853  0.4561  16.071  1.2808 18.069  1.2620 -1.997900      1.798124  
1 1 1 1   -32 6  o 11.097  0.8849 1.3189  0.1893  0.9157  0.2608  1.7677  0.2752  9.1953  1.4183 12.998  1.0586 -3.803015      1.769791  
1 1 1 1   -32 7  o 18.427  0.9233 3.6081  0.3389  3.2989  0.4556  3.9912  0.5071  17.558  1.2974 19.296  1.3141 -1.738028      1.846679  
1 1 1 1   -32 8  o 4.9213  1.1987 0.2608  0.1403  0.2507  0.2312  0.2667  0.1766  4.9313  1.8004 4.9113  1.5830 0.2003098E-01  2.397370  
1 1 1 1   -32 9  o 12.614  0.7821 1.6805  0.1952  1.6103  0.2945  1.7354  0.2606  12.327  1.1944 12.901  1.0100 -0.5736885     1.564167  
1 1 1 1   -32 10 o 14.738  1.7630 2.4510  0.5197  2.4510  0.5197  ?       ?       14.738  1.7630 ?       ?      ?              ?         
1 1 1 1   -32 11 o 10.574  0.7755 1.1704  0.1609  0.8970  0.2200  1.4854  0.2361  9.2006  1.1954 11.947  0.9881 -2.746247      1.550969  
1 1 1 1   -32 13 o 5.9222  1.6209 0.4114  0.1975  0.4114  0.1975  ?       ?       5.9222  1.6209 ?       ?      ?              ?         
1 1 1 1   -32 14 o 2.4165  1.1904 -0.3676 0.2004  -0.3676 0.2004  ?       ?       2.4165  1.1904 ?       ?      ?              ?         
1 1 1 1   -32 15 o 3.9204  1.5278 0.0000  0.0000  ?       ?       0.1309  0.1726  ?       ?      3.9204  1.5278 ?              ?         
1 1 1 1   -31 0  o 10.178  1.0718 0.0000  0.0000  ?       ?       1.0895  0.2182  ?       ?      10.178  1.0718 ?              ?         
1 1 1 1   -31 1  o 10.923  1.1914 1.2730  0.2603  1.2730  0.2603  ?       ?       10.923  1.1914 ?       ?      ?              ?         
1 1 1 1   -31 2  o 4.1687  1.7320 0.0956  0.2378  0.0956  0.2378  ?       ?       4.1687  1.7320 ?       ?      ?              ?         
1 1 1 1   -31 3  o 11.656  0.7629 1.4181  0.1777  1.3556  0.2450  1.4874  0.2581  11.388  1.0756 11.925  1.0821 -0.5373917     1.525743  
1 1 1 1   -31 4  o 6.2392  1.6602 0.4458  0.2109  0.4458  0.2109  ?       ?       6.2392  1.6602 ?       ?      ?              ?         
1 1 1 1   -31 5  o 18.389  0.7892 3.5448  0.2873  3.5616  0.3814  3.5228  0.4369  18.501  1.0309 18.277  1.1952 0.2232056      1.578320  
1 1 1 1   -31 6  f 22.072  0.8775 5.0276  0.3769  4.6272  0.4734  5.7204  0.6227  21.010  1.1267 23.134  1.3457 -2.124380      1.755087  
1 1 1 1   -31 8  o 16.746  0.9996 2.9105  0.3348  2.9105  0.3348  ?       ?       16.746  0.9996 ?       ?      ?              ?         
1 1 1 1   -31 10 o 5.4889  2.2967 0.2144  0.4228  0.2144  0.4228  ?       ?       5.4889  2.2967 ?       ?      ?              ?         
1 1 1 1   -31 11 o 8.2052  1.2306 0.7122  0.2019  0.7122  0.2019  ?       ?       8.2052  1.2306 ?       ?      ?              ?         
1 1 1 1   -31 12 o 14.695  1.0229 0.0000  0.0000  ?       ?       2.2467  0.3006  ?       ?      14.695  1.0229 ?              ?         
1 1 1 1   -31 15 o 7.5704  1.2033 0.0000  0.0000  ?       ?       0.6129  0.1822  ?       ?      7.5704  1.2033 ?              ?         
1 1 1 1   -31 16 o 4.3382  1.6199 0.1788  0.1887  0.1788  0.1887  ?       ?       4.3382  1.6199 ?       ?      ?              ?         
1 1 1 1   -31 17 o 2.7416  1.3067 0.0000  0.0000  ?       ?       -0.2128 0.1963  ?       ?      2.7416  1.3067 ?              ?         
1 1 1 1   -31 18 o 3.2043  1.0306 -0.0859 0.1445  -0.1487 0.1946  -0.0087 0.2158  2.8797  1.3488 3.5289  1.5586 -0.6492169     2.061242  
1 1 1 1   -30 1  o 10.478  0.7668 1.1605  0.1581  0.9795  0.2309  1.3204  0.2170  9.6513  1.1960 11.305  0.9598 -1.653453      1.533509  
1 1 1 1   -30 2  o 3.0756  1.4243 -0.1441 0.2082  -0.1441 0.2082  ?       ?       3.0756  1.4243 ?       ?      ?              ?         
1 1 1 1   -30 3  o 5.2451  0.9680 0.1479  0.1335  0.6737  0.2228  -0.1464 0.1667  7.8212  1.4784 2.6689  1.2498 5.152312       1.935937  
1 1 1 1   -30 4  o 10.126  2.2253 0.8331  0.3731  0.5532  0.3992  2.7649  1.0488  6.8577  2.3789 13.394  3.7614 -6.536602      4.450558  
1 1 1 1   -30 5  o 11.816  1.8779 2.2029  0.4524  2.6672  0.5205  0.7679  0.9149  15.622  1.6658 8.0094  3.3662 7.612380       3.755801  
1 1 1 1   -30 6  o 4.3860  1.5674 -0.9946 0.3643  -1.1069 0.4016  -0.4729 0.8657  2.9758  1.4974 5.7961  2.7540 -2.820307      3.134727  
1 1 1 1   -30 7  o 10.836  2.0163 0.8512  0.3655  0.4639  0.3947  3.1820  0.9681  6.4562  2.3527 15.215  3.2752 -8.759337      4.032620  
1 1 1 1   -30 8  f 4.6047  2.3023 0.0000  0.0000  ?       ?       -1.9048 0.9028  ?       ?      4.6047  2.3023 ?              ?         
1 1 1 1   -30 9  o 2.0869  1.0501 -0.5788 0.1976  -0.5788 0.1976  ?       ?       2.0869  1.0501 ?       ?      ?              ?         
1 1 1 1   -30 10 o 4.8939  1.0386 0.2868  0.1446  -0.6153 0.3717  0.4477  0.1570  3.3634  1.6461 6.4244  1.2669 -3.060965      2.077226  
1 1 1 1   -30 12 o 15.609  0.6827 2.5026  0.2125  2.7906  0.3105  2.2489  0.2914  16.462  0.9431 14.757  0.9873 1.704450       1.365332  
1 1 1 1   -30 13 o 15.348  2.7575 0.0000  0.0000  ?       ?       2.9956  0.8157  ?       ?      15.348  2.7575 ?              ?         
1 1 1 1   -30 14 o 8.0714  0.8539 0.7037  0.1315  0.6233  0.1993  0.7658  0.1751  7.5493  1.3705 8.5935  1.0188 -1.044230      1.707717  
1 1 1 1   -30 15 o 6.4945  0.9588 0.4373  0.1230  0.6672  0.1932  0.2807  0.1594  7.9535  1.2146 5.0355  1.4838 2.918009       1.917544  
1 1 1 1   -30 17 o 4.3576  2.1626 0.0000  0.0000  ?       ?       -1.2320 0.7163  ?       ?      4.3576  2.1626 ?              ?         
1 1 1 1   -30 18 o 17.100  2.3534 0.0000  0.0000  ?       ?       3.6394  0.8048  ?       ?      17.100  2.3534 ?              ?         
1 1 1 1   -30 19 f 3.2575  1.5882 -0.4945 0.3359  -0.4945 0.3359  ?       ?       3.2575  1.5882 ?       ?      ?              ?         
1 1 1 1   -30 20 o 2.9202  1.4519 -0.7046 0.3305  -0.7046 0.3305  ?       ?       2.9202  1.4519 ?       ?      ?              ?         
1 1 1 1   -30 21 o 7.5198  1.3727 0.7078  0.2160  0.4800  0.3069  0.9314  0.3041  6.1965  2.0885 8.8431  1.7818 -2.646616      2.745334  
1 1 1 1   -30 22 o 9.5585  1.9101 1.1142  0.3522  1.1142  0.3522  ?       ?       9.5585  1.9101 ?       ?      ?              ?         
1 1 1 1   -29 0  o 15.202  0.9952 2.3827  0.3026  2.3827  0.3026  ?       ?       15.202  0.9952 ?       ?      ?              ?         
1 1 1 1   -29 1  o 9.0859  0.8117 0.8848  0.1413  0.7289  0.2215  0.9916  0.1834  8.3332  1.3291 9.8386  0.9320 -1.505402      1.623321  
1 1 1 1   -29 2  o 16.735  0.7077 2.7970  0.2335  3.5110  0.3652  2.3029  0.3037  18.499  0.9870 14.971  1.0144 3.527770       1.415345  
1 1 1 1   -29 3  o 18.907  0.7785 3.4783  0.2821  2.9851  0.3443  4.4860  0.4922  17.036  1.0106 20.777  1.1846 -3.740887      1.557058  
1 1 1 1   -29 4  o 14.856  0.9537 2.2658  0.2834  2.2658  0.2834  ?       ?       14.856  0.9537 ?       ?      ?              ?         
1 1 1 1   -29 6  o 4.4581  1.6534 0.1796  0.1960  0.1796  0.1960  ?       ?       4.4581  1.6534 ?       ?      ?              ?         
1 1 1 1   -29 7  f 11.233  0.9722 1.2960  0.2184  1.2960  0.2184  ?       ?       11.233  0.9722 ?       ?      ?              ?         
1 1 1 1   -29 8  o 3.2955  1.3624 0.0000  0.0000  ?       ?       0.0428  0.1460  ?       ?      3.2955  1.3624 ?              ?         
1 1 1 1   -29 9  o 16.970  0.8391 2.9936  0.2844  2.7963  0.3950  3.2062  0.4099  16.379  1.2058 17.561  1.1672 -1.181797      1.678162  
1 1 1 1   -29 10 o 12.596  0.9509 0.0000  0.0000  ?       ?       1.6289  0.2395  ?       ?      12.596  0.9509 ?              ?         
1 1 1 1   -29 11 o 18.816  0.8948 3.6603  0.3332  4.0146  0.5176  3.4095  0.4355  19.545  1.3242 18.088  1.2038 1.456837       1.789635  
1 1 1 1   -29 12 o 3.7299  1.0562 0.0832  0.1166  0.1018  0.1889  0.0718  0.1482  3.9689  1.5831 3.4909  1.3986 0.4780045      2.112444  
1 1 1 1   -29 13 o 9.7199  1.1703 0.9794  0.2275  0.9794  0.2275  ?       ?       9.7199  1.1703 ?       ?      ?              ?         
1 1 1 1   -29 14 o 3.6471  1.0458 -0.0067 0.1250  0.2068  0.2046  -0.1338 0.1579  4.6662  1.6946 2.6279  1.2259 2.038334       2.091521  
1 1 1 1   -29 15 o 7.8059  0.8895 0.6548  0.1337  0.5954  0.1998  0.7030  0.1799  7.3839  1.4033 8.2278  1.0933 -0.8439198     1.778970  
1 1 1 1   -29 16 f 2.9560  0.9470 -0.1822 0.1256  0.0600  0.1980  -0.3454 0.1625  3.7875  1.5773 2.1245  1.0486 1.662935       1.894096  
1 1 1 1   -29 17 o 7.7793  0.9220 0.6253  0.1341  0.3657  0.1741  1.0044  0.2104  5.7259  1.5018 9.8327  1.0699 -4.106832      1.844000  
1 1 1 1   -29 18 o 5.2290  1.1075 0.3047  0.1310  0.4063  0.1781  0.1849  0.1934  6.0230  1.4856 4.4350  1.6430 1.588082       2.215033  
1 1 1 1   -29 19 f 16.403  0.7543 2.7794  0.2436  3.5240  0.3627  2.1678  0.3287  18.436  0.9836 14.370  1.1437 4.065836       1.508525  
1 1 1 1   -29 20 o 3.3788  1.0724 -0.0603 0.1499  -0.0774 0.2009  -0.0387 0.2252  3.2101  1.4546 3.5475  1.5762 -0.3374138     2.144821  
1 1 1 1   -29 21 o 3.9511  1.1765 0.0672  0.1620  0.1521  0.2050  -0.0738 0.2644  4.2286  1.6611 3.6735  1.6665 0.5550327      2.352996  
1 1 1 1   -28 0  o 14.519  0.8019 2.1622  0.2292  2.2743  0.3609  2.0863  0.2967  14.795  1.2196 14.243  1.0414 0.5519371      1.603736  
1 1 1 1   -28 1  o 17.399  0.8691 3.1513  0.3011  3.0222  0.4407  3.2643  0.4123  17.029  1.2941 17.769  1.1603 -0.7393856     1.738120  
1 1 1 1   -28 3  o 11.495  0.9186 0.0000  0.0000  ?       ?       1.3441  0.2112  ?       ?      11.495  0.9186 ?              ?         
1 1 1 1   -28 4  o 4.1606  1.6079 0.1261  0.1904  0.1261  0.1904  ?       ?       4.1606  1.6079 ?       ?      ?              ?         
1 1 1 1   -28 5  o 39.333  1.2609 16.164  0.9818  15.168  1.2851  17.561  1.5217  37.998  1.6910 40.667  1.8709 -2.668694      2.521884  
1 1 1 1   -28 6  o 20.757  0.7667 4.4017  0.3178  4.6030  0.4453  4.1926  0.4537  21.255  1.0475 20.258  1.1199 0.9965858      1.533457  
1 1 1 1   -28 7  o 16.396  0.6834 2.7096  0.2227  2.5476  0.2959  2.9216  0.3384  15.844  0.9337 16.949  0.9983 -1.105514      1.366860  
1 1 1 1   -28 8  o 22.861  0.8287 5.3673  0.3775  5.6468  0.5213  5.0593  0.5472  23.516  1.1085 22.205  1.2322 1.310869       1.657400  
1 1 1 1   -28 10 o 17.428  1.0067 3.3056  0.3302  2.1694  0.4840  4.2948  0.4516  14.359  1.6853 20.497  1.1017 -6.137480      2.013406  
1 1 1 1   -28 12 o 16.412  0.7006 2.7492  0.2278  2.7258  0.3019  2.7801  0.3472  16.354  0.9231 16.470  1.0541 -0.1152916     1.401105  
1 1 1 1   -28 13 o 7.4258  1.2492 0.9137  0.1886  1.0572  0.1948  -1.2247 0.7519  10.167  0.9580 4.6850  2.3074 5.481606       2.498397  
1 1 1 1   -28 14 o 10.219  0.6531 1.0625  0.1330  1.1250  0.1983  1.0113  0.1794  10.486  0.9456 9.9521  0.9011 0.5337248      1.306210  
1 1 1 1   -28 15 o 10.503  0.9700 0.0000  0.0000  ?       ?       1.1329  0.2038  ?       ?      10.503  0.9700 ?              ?         
1 1 1 1   -28 16 o 9.8070  0.9886 0.0000  0.0000  ?       ?       0.9885  0.1939  ?       ?      9.8070  0.9886 ?              ?         
1 1 1 1   -28 17 o 10.766  0.9367 1.1867  0.2017  1.1867  0.2017  ?       ?       10.766  0.9367 ?       ?      ?              ?         
1 1 1 1   -28 19 o 3.1049  0.9699 -0.1451 0.1342  -0.3983 0.1925  0.0944  0.1872  2.3231  1.1454 3.8866  1.5657 -1.563516      1.939873  
1 1 1 1   -28 20 o 8.8199  1.2832 0.0000  0.0000  ?       ?       0.8232  0.2264  ?       ?      8.8199  1.2832 ?              ?         
1 1 1 1   -28 21 o 2.8340  0.9838 -0.5033 0.1942  -0.7263 0.3067  -0.3540 0.2509  2.7572  1.3747 2.9108  1.4077 -0.1536715     1.967602  
1 1 1 1   -28 22 o 7.9183  1.4976 0.6999  0.2285  0.6999  0.2285  ?       ?       7.9183  1.4976 ?       ?      ?              ?         
1 1 1 1   -28 23 o 5.6204  2.1388 0.3465  0.3332  0.3465  0.3332  ?       ?       5.6204  2.1388 ?       ?      ?              ?         
1 1 1 1   -28 24 o 3.4010  1.6537 0.0000  0.0000  ?       ?       -0.4754 0.3573  ?       ?      3.4010  1.6537 ?              ?         
1 1 1 1   -28 25 f 5.8926  1.3150 0.0776  0.2794  0.9754  0.3711  -1.0964 0.4244  8.7427  2.1374 3.0426  1.5323 5.700082       2.629957  
1 1 1 1   -27 0  o 21.369  0.8053 4.5881  0.3361  4.3350  0.4266  5.0027  0.5459  20.643  1.0333 22.095  1.2354 -1.452145      1.610595  
1 1 1 1   -27 1  o 21.061  0.8122 4.3857  0.3283  4.0482  0.4040  5.0415  0.5632  19.955  1.0123 22.166  1.2705 -2.210144      1.624447  
1 1 1 1   -27 3  o 4.2402  1.0669 0.1635  0.1097  0.1446  0.1928  0.1726  0.1333  4.3053  1.6303 4.1751  1.3765 0.1301446      2.133708  
1 1 1 1   -27 4  o 18.271  0.9449 3.3823  0.3453  3.3823  0.3453  ?       ?       18.271  0.9449 ?       ?      ?              ?         
1 1 1 1   -27 5  o 24.154  1.1215 5.9389  0.5418  5.9389  0.5418  ?       ?       24.154  1.1215 ?       ?      ?              ?         
1 1 1 1   -27 6  o 7.8066  0.9218 0.6828  0.1332  0.2132  0.1839  1.2017  0.1933  4.7108  1.6165 10.902  0.8866 -6.191527      1.843670  
1 1 1 1   -27 7  o 17.832  0.9561 3.2204  0.3410  3.2204  0.3410  ?       ?       17.832  0.9561 ?       ?      ?              ?         
1 1 1 1   -27 8  o 15.758  0.8807 2.5104  0.2776  2.5104  0.2776  ?       ?       15.758  0.8807 ?       ?      ?              ?         
1 1 1 1   -27 10 f 22.208  1.6004 5.1207  0.7109  5.1207  0.7109  ?       ?       22.208  1.6004 ?       ?      ?              ?         
1 1 1 1   -27 11 o 6.5915  1.2969 0.4602  0.1649  0.4602  0.1649  ?       ?       6.5915  1.2969 ?       ?      ?              ?         
1 1 1 1   -27 13 o 4.6493  2.2647 0.0000  0.0000  ?       ?       -1.0488 0.6776  ?       ?      4.6493  2.2647 ?              ?         
1 1 1 1   -27 14 f 18.922  0.9661 3.6351  0.3656  3.6351  0.3656  ?       ?       18.922  0.9661 ?       ?      ?              ?         
1 1 1 1   -27 15 o 11.150  0.8504 1.2594  0.1896  1.2594  0.1896  ?       ?       11.150  0.8504 ?       ?      ?              ?         
1 1 1 1   -27 16 o 13.568  0.6293 1.8012  0.1669  2.4433  0.2649  1.3785  0.2150  15.505  0.8543 11.630  0.9241 3.874742       1.258518  
1 1 1 1   -27 17 o 14.343  0.9774 0.0000  0.0000  ?       ?       2.1077  0.2804  ?       ?      14.343  0.9774 ?              ?         
1 1 1 1   -27 18 f 8.8917  1.0250 0.8147  0.1823  0.8147  0.1823  ?       ?       8.8917  1.0250 ?       ?      ?              ?         
1 1 1 1   -27 19 o 3.0550  0.9845 -0.1015 0.1327  -0.1150 0.1814  -0.0860 0.1946  2.9414  1.3491 3.1687  1.4340 -0.2273319     1.968911  
1 1 1 1   -27 20 o 6.0429  1.1659 0.3893  0.1463  0.2756  0.1908  0.5518  0.2281  5.0699  1.6467 7.0160  1.6509 -1.946051      2.331765  
1 1 1 1   -27 21 o 5.6753  1.0179 0.3291  0.1542  0.6599  0.2060  -0.0923 0.2325  7.9015  1.3036 3.4491  1.5638 4.452447       2.035896  
1 1 1 1   -27 22 o 5.3330  1.0838 0.2885  0.1638  0.5881  0.2079  -0.2008 0.2658  7.2794  1.4797 3.3865  1.5840 3.892904       2.167615  
1 1 1 1   -27 26 o 3.3964  1.7245 0.0000  0.0000  ?       ?       -1.7394 0.6011  ?       ?      3.3964  1.7245 ?              ?         
1 1 1 1   -26 0  o 24.689  1.1572 6.1984  0.5714  6.1984  0.5714  ?       ?       24.689  1.1572 ?       ?      ?              ?         
1 1 1 1   -26 1  f 31.625  1.3993 10.227  0.8850  10.227  0.8850  ?       ?       31.625  1.3993 ?       ?      ?              ?         
1 1 1 1   -26 3  o 48.453  2.1289 24.541  2.0631  24.541  2.0631  ?       ?       48.453  2.1289 ?       ?      ?              ?         
1 1 1 1   -26 4  f 16.071  1.7890 3.2473  0.4827  4.2421  0.6099  1.5797  0.7897  20.374  1.4968 11.768  3.2499 8.605589       3.578080  
1 1 1 1   -26 5  o 15.117  1.5066 1.9419  0.3603  1.7023  0.3931  3.2013  0.9012  12.902  1.5232 17.331  2.5999 -4.428615      3.013267  
1 1 1 1   -26 6  o 23.763  1.4314 6.0024  0.6633  7.0448  0.9052  4.7939  0.9746  26.165  1.7298 21.362  2.2811 4.802731       2.862848  
1 1 1 1   -26 7  o 12.310  1.7103 1.2111  0.3118  1.0101  0.3360  2.4550  0.8358  9.7579  1.7885 14.863  2.9158 -5.104613      3.420615  
1 1 1 1   -26 8  o 12.232  1.7463 2.1575  0.2567  2.2996  0.2706  0.8818  0.8108  15.106  0.8956 9.3583  3.3758 5.747332       3.492620  
1 1 1 1   -26 9  o 15.781  1.2017 1.5147  0.2010  1.3729  0.2063  4.1493  0.8891  11.672  0.8838 19.890  2.2350 -8.217147      2.403436  
1 1 1 1   -26 10 o 22.593  1.5811 5.2312  0.7144  5.2312  0.7144  ?       ?       22.593  1.5811 ?       ?      ?              ?         
1 1 1 1   -26 11 o 33.406  1.4590 11.408  0.9748  11.408  0.9748  ?       ?       33.406  1.4590 ?       ?      ?              ?         
1 1 1 1   -26 12 o 12.339  0.8548 1.5352  0.2109  1.5352  0.2109  ?       ?       12.339  0.8548 ?       ?      ?              ?         
1 1 1 1   -26 13 o 13.349  0.8387 1.7976  0.2239  1.7976  0.2239  ?       ?       13.349  0.8387 ?       ?      ?              ?         
1 1 1 1   -26 14 o 19.998  1.0912 3.6854  0.3151  3.5040  0.3394  4.8173  0.8479  18.614  0.9117 21.382  1.9828 -2.768681      2.182324  
1 1 1 1   -26 15 o 2.9830  1.3059 -0.0281 0.1483  -0.0281 0.1483  ?       ?       2.9830  1.3059 ?       ?      ?              ?         
1 1 1 1   -26 16 o 17.048  1.2559 3.4367  0.3177  3.6917  0.3565  2.4526  0.7002  19.080  0.9343 15.016  2.3316 4.064218       2.511799  
1 1 1 1   -26 17 o 2.7239  1.3528 -0.6617 0.2829  -0.6617 0.2829  ?       ?       2.7239  1.3528 ?       ?      ?              ?         
1 1 1 1   -26 18 o 6.8128  1.7554 0.2683  0.2564  0.1260  0.2826  0.9286  0.6090  4.7286  1.9160 8.8971  2.9420 -4.168561      3.510869  
1 1 1 1   -26 19 o 11.524  1.5737 1.3929  0.2766  1.3231  0.3043  1.7249  0.6637  11.248  1.3528 11.800  2.8419 -0.5521107     3.147435  
1 1 1 1   -26 20 o 13.373  1.2775 1.3281  0.2733  0.9665  0.2971  3.3191  0.6971  9.5057  1.5625 17.241  2.0215 -7.735267      2.555012  
1 1 1 1   -26 21 o 6.8701  1.1027 0.3775  0.1871  1.0811  0.3025  -0.0584 0.2381  10.099  1.4975 3.6410  1.6190 6.458060       2.205372  
1 1 1 1   -26 22 o 3.0184  1.4564 -0.3607 0.2633  -0.3607 0.2633  ?       ?       3.0184  1.4564 ?       ?      ?              ?         
1 1 1 1   -26 24 o 6.8663  2.0468 0.0000  0.0000  ?       ?       0.5616  0.3020  ?       ?      6.8663  2.0468 ?              ?         
1 1 1 1   -26 25 o 4.7886  1.9732 0.0000  0.0000  ?       ?       0.1563  0.3050  ?       ?      4.7886  1.9732 ?              ?         
1 1 1 1   -26 26 o 12.718  1.8152 0.0000  0.0000  ?       ?       1.8500  0.4617  ?       ?      12.718  1.8152 ?              ?         
1 1 1 1   -26 27 o 10.356  1.7071 0.0000  0.0000  ?       ?       1.2396  0.3536  ?       ?      10.356  1.7071 ?              ?         
1 1 1 1   -25 0  o 15.036  0.6627 2.2316  0.1972  2.6508  0.3062  1.9344  0.2578  16.217  0.9439 13.855  0.9305 2.362219       1.325410  
1 1 1 1   -25 1  o 18.604  0.6936 3.4867  0.2579  3.6443  0.3679  3.3344  0.3617  19.019  0.9673 18.188  0.9944 0.8303127      1.387248  
1 1 1 1   -25 2  o 20.629  0.9962 4.2893  0.4110  4.2893  0.4110  ?       ?       20.629  0.9962 ?       ?      ?              ?         
1 1 1 1   -25 3  o 11.276  0.9716 1.2811  0.2191  1.2811  0.2191  ?       ?       11.276  0.9716 ?       ?      ?              ?         
1 1 1 1   -25 4  o 2.9142  1.2531 0.0000  0.0000  ?       ?       -0.0093 0.1318  ?       ?      2.9142  1.2531 ?              ?         
1 1 1 1   -25 5  o 16.773  0.6613 2.8328  0.2217  2.8502  0.3089  2.8143  0.3184  16.828  0.9179 16.718  0.9523 0.1101513      1.322627  
1 1 1 1   -25 6  o 7.5130  1.1584 0.5702  0.1741  0.5702  0.1741  ?       ?       7.5130  1.1584 ?       ?      ?              ?         
1 1 1 1   -25 7  o 4.6895  0.9875 0.2254  0.0939  0.2074  0.1765  0.2326  0.1109  4.6732  1.5838 4.7058  1.1797 -0.3265905E-01 1.974910  
1 1 1 1   -25 8  o 7.1271  0.7896 0.5216  0.1029  0.5185  0.1785  0.5231  0.1259  7.0429  1.3162 7.2112  0.8726 -0.1683478     1.579171  
1 1 1 1   -25 9  o 40.560  1.7484 16.852  1.4183  16.852  1.4183  ?       ?       40.560  1.7484 ?       ?      ?              ?         
1 1 1 1   -25 10 o 29.162  1.8812 8.7456  1.0972  8.7456  1.0972  ?       ?       29.162  1.8812 ?       ?      ?              ?         
1 1 1 1   -25 11 o 11.507  0.8716 1.3321  0.2006  1.3321  0.2006  ?       ?       11.507  0.8716 ?       ?      ?              ?         
1 1 1 1   -25 12 o 17.259  0.8718 2.9974  0.3009  2.9974  0.3009  ?       ?       17.259  0.8718 ?       ?      ?              ?         
1 1 1 1   -25 13 o 6.9113  1.3161 0.6653  0.1583  0.7440  0.1631  -0.6007 0.6542  8.5898  0.9495 5.2328  2.4550 3.357013       2.632220  
1 1 1 1   -25 14 o 25.856  1.1432 6.7705  0.5912  6.7705  0.5912  ?       ?       25.856  1.1432 ?       ?      ?              ?         
1 1 1 1   -25 16 o 8.1005  0.9461 0.6633  0.1533  0.6633  0.1533  ?       ?       8.1005  0.9461 ?       ?      ?              ?         
1 1 1 1   -25 17 o 17.985  0.6914 3.2599  0.2446  3.1814  0.3168  3.3757  0.3849  17.738  0.8931 18.232  1.0557 -0.4936295     1.382782  
1 1 1 1   -25 18 o 2.9002  1.3081 0.0000  0.0000  ?       ?       -0.0764 0.1606  ?       ?      2.9002  1.3081 ?              ?         
1 1 1 1   -25 19 o 16.524  0.6891 2.7388  0.2232  2.6122  0.2854  2.9376  0.3579  16.060  0.8887 16.987  1.0533 -0.9273090     1.378157  
1 1 1 1   -25 20 o 3.5624  1.0615 0.0260  0.1278  0.0166  0.1681  0.0388  0.1966  3.3847  1.4337 3.7400  1.5657 -0.3552930     2.122944  
1 1 1 1   -25 21 o 3.6168  1.0906 -0.0951 0.1408  -0.2340 0.1724  0.1838  0.2443  2.4933  1.1969 4.7403  1.8234 -2.247054      2.181108  
1 1 1 1   -25 22 o 3.8449  1.0407 -0.0318 0.1505  0.2839  0.1929  -0.5221 0.2405  5.1392  1.6546 2.5505  1.2629 2.588769       2.081499  
1 1 1 1   -25 23 o 6.2996  1.9511 0.0000  0.0000  ?       ?       0.4470  0.2709  ?       ?      6.2996  1.9511 ?              ?         
1 1 1 1   -25 24 o 10.532  1.1767 1.1608  0.2479  1.1608  0.2479  ?       ?       10.532  1.1767 ?       ?      ?              ?         
1 1 1 1   -25 25 o 4.6677  2.2066 0.0000  0.0000  ?       ?       -0.3900 0.5496  ?       ?      4.6677  2.2066 ?              ?         
1 1 1 1   -25 26 f 11.076  1.4374 0.8252  0.2199  0.6277  0.2315  2.6422  0.7024  7.4426  1.6014 14.710  2.3874 -7.267427      2.874787  
1 1 1 1   -25 27 o 2.7762  1.3819 -0.6759 0.3038  -0.6759 0.3038  ?       ?       2.7762  1.3819 ?       ?      ?              ?         
1 1 1 1   -25 28 o 6.0062  1.5066 0.4517  0.2314  0.5338  0.2984  0.3279  0.3665  6.4926  2.0547 5.5197  2.2041 0.9728403      3.013261  
1 1 1 1   -24 0  o 42.978  1.8519 18.897  1.5918  18.897  1.5918  ?       ?       42.978  1.8519 ?       ?      ?              ?         
1 1 1 1   -24 1  o 19.251  0.8946 3.7304  0.3413  3.8516  0.5224  3.6402  0.4508  19.510  1.3388 18.991  1.1869 0.5191689      1.789159  
1 1 1 1   -24 2  o 17.061  0.8160 2.9040  0.2747  3.1263  0.4311  2.7519  0.3564  17.595  1.2249 16.526  1.0784 1.068991       1.631993  
1 1 1 1   -24 3  o 23.903  1.0487 5.7853  0.5010  5.5652  0.6926  6.0267  0.7255  23.428  1.4782 24.378  1.4879 -0.9498005     2.097387  
1 1 1 1   -24 4  o 44.871  2.7735 21.089  2.4889  21.089  2.4889  ?       ?       44.871  2.7735 ?       ?      ?              ?         
1 1 1 1   -24 5  f 34.232  1.0763 11.883  0.7366  12.259  1.0438  11.510  1.0398  34.778  1.5006 33.686  1.5433 1.092445       2.152604  
1 1 1 1   -24 6  o 40.006  1.7179 16.286  1.3746  16.286  1.3746  ?       ?       40.006  1.7179 ?       ?      ?              ?         
1 1 1 1   -24 7  o 15.094  0.8836 2.2888  0.2667  2.2888  0.2667  ?       ?       15.094  0.8836 ?       ?      ?              ?         
1 1 1 1   -24 9  o 7.6907  0.6555 0.5668  0.0984  0.7650  0.1599  0.4458  0.1249  8.7231  0.9163 6.6583  0.9377 2.064822       1.311036  
1 1 1 1   -24 10 o 7.6041  0.8680 0.0000  0.0000  ?       ?       0.5811  0.1320  ?       ?      7.6041  0.8680 ?              ?         
1 1 1 1   -24 11 o 10.116  0.5969 1.0289  0.1206  0.9580  0.1700  1.1006  0.1710  9.7636  0.8704 10.468  0.8169 -0.7043295     1.193726  
1 1 1 1   -24 12 o 16.487  0.6639 2.6908  0.2146  2.5279  0.2740  2.9492  0.3451  15.860  0.8639 17.115  1.0083 -1.255423      1.327752  
1 1 1 1   -24 13 o 13.309  1.3924 1.6313  0.1933  1.5929  0.2007  2.1275  0.7215  12.592  0.7969 14.026  2.6683 -1.433737      2.784704  
1 1 1 1   -24 14 o 14.673  0.5910 2.1599  0.1728  2.4352  0.2506  1.9105  0.2386  15.565  0.8050 13.781  0.8656 1.783924       1.182064  
1 1 1 1   -24 15 o 20.693  0.7143 4.3237  0.2950  4.4547  0.4086  4.1810  0.4265  21.027  0.9715 20.359  1.0474 0.6685772      1.428646  
1 1 1 1   -24 16 o 13.742  0.5922 1.8743  0.1613  2.2647  0.2434  1.5685  0.2154  15.003  0.8112 12.481  0.8631 2.522265       1.184500  
1 1 1 1   -24 17 o 6.9039  1.0918 0.4823  0.1508  0.4823  0.1508  ?       ?       6.9039  1.0918 ?       ?      ?              ?         
1 1 1 1   -24 18 o 16.480  0.6416 2.7390  0.2103  2.7118  0.2826  2.7728  0.3150  16.396  0.8618 16.564  0.9507 -0.1679382     1.283226  
1 1 1 1   -24 19 o 18.446  1.2879 3.4813  0.4751  3.4813  0.4751  ?       ?       18.446  1.2879 ?       ?      ?              ?         
1 1 1 1   -24 20 o 8.4124  1.0744 0.7365  0.1729  1.0771  0.2609  0.4700  0.2308  10.246  1.2733 6.5792  1.7308 3.666423       2.148709  
1 1 1 1   -24 21 o 11.437  0.9955 1.3320  0.2212  0.9472  0.2954  1.8233  0.3338  9.5435  1.5479 13.330  1.2522 -3.786469      1.991004  
1 1 1 1   -24 22 o 3.5567  1.1515 -0.1648 0.1880  -0.3396 0.2904  -0.0385 0.2468  3.3127  1.5813 3.8008  1.6743 -0.4881096     2.302977  
1 1 1 1   -24 23 o 11.569  0.9084 1.2310  0.1902  1.0306  0.2197  1.8322  0.3804  9.9834  1.1002 13.155  1.4458 -3.172014      1.816809  
1 1 1 1   -24 24 o 6.6841  1.9619 0.0000  0.0000  ?       ?       0.5060  0.2792  ?       ?      6.6841  1.9619 ?              ?         
1 1 1 1   -24 25 o 2.6914  1.3413 0.0000  0.0000  ?       ?       -0.6945 0.2903  ?       ?      2.6914  1.3413 ?              ?         
1 1 1 1   -24 26 o 3.4280  1.1346 -0.2072 0.1813  -0.2636 0.2240  -0.1000 0.3089  2.8888  1.3813 3.9673  1.8005 -1.078549      2.269294  
1 1 1 1   -24 27 o 4.3929  1.9136 0.0000  0.0000  ?       ?       0.0321  0.3151  ?       ?      4.3929  1.9136 ?              ?         
1 1 1 1   -24 28 o 3.6793  1.7548 0.0000  0.0000  ?       ?       -0.3236 0.3556  ?       ?      3.6793  1.7548 ?              ?         
1 1 1 1   -24 29 o 7.9079  1.3273 0.8096  0.2095  0.9351  0.2591  0.5724  0.3561  9.1947  1.4088 6.6211  2.2498 2.573523       2.654543  
1 1 1 1   -23 0  o 49.091  2.0976 24.622  2.0594  24.622  2.0594  ?       ?       49.091  2.0976 ?       ?      ?              ?         
1 1 1 1   -23 1  o 32.409  1.4058 10.603  0.9112  10.603  0.9112  ?       ?       32.409  1.4058 ?       ?      ?              ?         
1 1 1 1   -23 2  o 23.029  1.0629 5.3319  0.4895  5.3319  0.4895  ?       ?       23.029  1.0629 ?       ?      ?              ?         
1 1 1 1   -23 3  o 36.069  1.1314 13.165  0.8159  13.536  1.1536  12.793  1.1542  36.584  1.5766 35.554  1.6232 1.030418       2.262847  
1 1 1 1   -23 4  o 25.107  0.8335 6.3509  0.4178  6.5262  0.5797  6.1614  0.6028  25.474  1.1378 24.741  1.2182 0.7325802      1.666940  
1 1 1 1   -23 5  o 30.381  1.3148 9.2993  0.7989  9.2993  0.7989  ?       ?       30.381  1.3148 ?       ?      ?              ?         
1 1 1 1   -23 6  o 6.5463  0.8148 0.4465  0.0991  0.4134  0.1651  0.4652  0.1239  6.2845  1.3520 6.8081  0.9099 -0.5236940     1.629692  
1 1 1 1   -23 7  o 29.407  1.2693 8.7087  0.7465  8.7087  0.7465  ?       ?       29.407  1.2693 ?       ?      ?              ?         
1 1 1 1   -23 8  o 33.729  1.0509 11.481  0.7086  11.975  1.0162  11.013  0.9886  34.438  1.4754 33.021  1.4969 1.416519       2.101766  
1 1 1 1   -23 9  o 33.024  1.0228 11.015  0.6751  11.106  0.9409  10.919  0.9693  33.170  1.4183 32.878  1.4741 0.2927895      2.045580  
1 1 1 1   -23 10 o 9.4411  0.7964 0.0000  0.0000  ?       ?       0.8940  0.1504  ?       ?      9.4411  0.7964 ?              ?         
1 1 1 1   -23 11 o 14.577  0.5767 2.0467  0.1646  2.6027  0.2676  1.7080  0.2089  16.106  0.8306 13.049  0.8003 3.057261       1.153419  
1 1 1 1   -23 12 o 10.218  0.8087 1.0475  0.1653  1.0475  0.1653  ?       ?       10.218  0.8087 ?       ?      ?              ?         
1 1 1 1   -23 13 o 13.341  1.3306 1.6663  0.1879  1.6332  0.1954  2.0710  0.6833  12.757  0.7660 13.925  2.5485 -1.167596      2.661170  
1 1 1 1   -23 14 o 25.307  1.1070 6.4557  0.5603  6.4557  0.5603  ?       ?       25.307  1.1070 ?       ?      ?              ?         
1 1 1 1   -23 15 o 17.060  0.6398 2.9061  0.2146  2.8193  0.2774  3.0357  0.3389  16.753  0.8278 17.368  0.9757 -0.6156178     1.279566  
1 1 1 1   -23 16 o 21.476  0.9908 4.6464  0.4255  4.6464  0.4255  ?       ?       21.476  0.9908 ?       ?      ?              ?         
1 1 1 1   -23 17 o 17.080  0.8355 2.9335  0.2854  2.9335  0.2854  ?       ?       17.080  0.8355 ?       ?      ?              ?         
1 1 1 1   -23 18 o 30.977  0.9781 9.5505  0.5981  11.145  0.9432  8.4781  0.7735  33.076  1.4258 28.879  1.3392 4.196314       1.956156  
1 1 1 1   -23 19 o 14.767  0.6323 2.1274  0.1823  1.8956  0.2295  2.5233  0.3000  13.720  0.8363 15.814  0.9484 -2.093723      1.264508  
1 1 1 1   -23 20 o 18.570  0.9124 3.4843  0.3389  3.4843  0.3389  ?       ?       18.570  0.9124 ?       ?      ?              ?         
1 1 1 1   -23 21 o 6.8574  1.0336 0.4866  0.1351  0.4194  0.1724  0.5934  0.2174  6.2639  1.4101 7.4509  1.5117 -1.186925      2.067285  
1 1 1 1   -23 22 o 21.558  1.0346 4.7279  0.4461  4.7279  0.4461  ?       ?       21.558  1.0346 ?       ?      ?              ?         
1 1 1 1   -23 23 o 9.7147  0.8982 0.9163  0.1667  0.7900  0.2027  1.1806  0.2933  8.7689  1.1556 10.660  1.3754 -1.891496      1.796479  
1 1 1 1   -23 25 o 6.9939  1.2971 0.5069  0.1731  0.4228  0.2073  0.7007  0.3147  6.1708  1.6481 7.8170  2.0035 -1.646113      2.594236  
1 1 1 1   -23 26 o 4.8374  1.3262 0.1394  0.1766  0.0320  0.2128  0.3773  0.3166  3.7671  1.6050 5.9076  2.1117 -2.140500      2.652421  
1 1 1 1   -23 27 o 6.5138  2.5215 0.4633  0.4687  0.4633  0.4687  ?       ?       6.5138  2.5215 ?       ?      ?              ?         
1 1 1 1   -23 28 o 4.0873  1.9720 0.0000  0.0000  ?       ?       -0.5357 0.4827  ?       ?      4.0873  1.9720 ?              ?         
1 1 1 1   -23 29 o 4.8913  1.5807 -0.3446 0.3896  -1.1852 0.5917  0.2988  0.5177  3.8394  1.9136 5.9432  2.5166 -2.103768      3.161499  
1 1 1 1   -23 30 o 3.4382  1.7191 0.0000  0.0000  ?       ?       -1.1255 0.5066  ?       ?      3.4382  1.7191 ?              ?         
1 1 1 1   -22 0  o 25.017  1.1279 6.2883  0.5643  6.2883  0.5643  ?       ?       25.017  1.1279 ?       ?      ?              ?         
1 1 1 1   -22 1  o 9.9604  0.6629 0.9705  0.1298  1.1295  0.2082  0.8693  0.1661  10.610  0.9809 9.3107  0.8918 1.299477       1.325718  
1 1 1 1   -22 2  o 47.817  2.0287 23.169  1.9401  23.169  1.9401  ?       ?       47.817  2.0287 ?       ?      ?              ?         
1 1 1 1   -22 3  o 30.986  1.3370 9.6545  0.8286  9.6545  0.8286  ?       ?       30.986  1.3370 ?       ?      ?              ?         
1 1 1 1   -22 4  o 13.063  0.8704 0.0000  0.0000  ?       ?       1.7103  0.2274  ?       ?      13.063  0.8704 ?              ?         
1 1 1 1   -22 5  o 43.307  1.8325 18.941  1.5872  18.941  1.5872  ?       ?       43.307  1.8325 ?       ?      ?              ?         
1 1 1 1   -22 6  o 54.717  2.3166 30.415  2.5351  30.415  2.5351  ?       ?       54.717  2.3166 ?       ?      ?              ?         
1 1 1 1   -22 7  o 23.119  1.0299 5.3620  0.4762  5.3620  0.4762  ?       ?       23.119  1.0299 ?       ?      ?              ?         
1 1 1 1   -22 8  o 44.796  1.3512 20.286  1.2104  20.692  1.7303  19.897  1.6937  45.234  1.9126 44.357  1.9092 0.8765335      2.702452  
1 1 1 1   -22 9  o 14.750  0.6007 2.1017  0.1729  1.8426  0.2175  2.5473  0.2852  13.560  0.8018 15.940  0.8946 -2.379642      1.201340  
1 1 1 1   -22 11 o 31.632  0.9825 10.064  0.6197  9.9109  0.8413  10.246  0.9163  31.377  1.3406 31.888  1.4367 -0.5110035     1.965036  
1 1 1 1   -22 12 o 56.270  1.7010 32.311  1.9102  33.802  2.8146  31.038  2.6010  57.445  2.4498 55.094  2.3605 2.351711       3.401978  
1 1 1 1   -22 13 o 17.229  1.0010 1.9357  0.1920  1.7701  0.1979  4.5519  0.7868  13.288  0.7448 21.169  1.8583 -7.881848      2.002001  
1 1 1 1   -22 14 o 31.878  0.9830 10.194  0.6246  11.052  0.9309  9.4912  0.8425  33.087  1.4067 30.669  1.3735 2.418121       1.966027  
1 1 1 1   -22 15 o 33.958  1.4452 11.658  0.9815  11.658  0.9815  ?       ?       33.958  1.4452 ?       ?      ?              ?         
1 1 1 1   -22 16 o 8.7805  0.5843 0.7709  0.1021  0.7403  0.1370  0.8091  0.1533  8.5868  0.7978 8.9743  0.8540 -0.3874397     1.168628  
1 1 1 1   -22 17 o 13.611  0.5924 1.8451  0.1586  1.7759  0.2049  1.9486  0.2506  13.300  0.7704 13.922  0.9001 -0.6215219     1.184753  
1 1 1 1   -22 18 o 25.540  0.8147 6.5898  0.4160  6.8418  0.5913  6.3428  0.5854  26.027  1.1359 25.053  1.1683 0.9742546      1.629487  
1 1 1 1   -22 19 o 26.752  1.1699 7.2350  0.6260  7.2350  0.6260  ?       ?       26.752  1.1699 ?       ?      ?              ?         
1 1 1 1   -22 20 o 6.1903  0.9618 0.3315  0.1245  0.1204  0.1543  0.7262  0.2110  3.9225  1.4646 8.4580  1.2471 -4.535510      1.923623  
1 1 1 1   -22 22 o 15.109  0.6915 2.0274  0.1927  1.6219  0.2253  3.1310  0.3718  12.664  0.8897 17.554  1.0589 -4.890502      1.383018  
1 1 1 1   -22 23 o 15.684  0.9031 2.4925  0.2833  2.4925  0.2833  ?       ?       15.684  0.9031 ?       ?      ?              ?         
1 1 1 1   -22 24 o 3.0934  1.0221 -0.1842 0.1527  -0.1384 0.1893  -0.2695 0.2583  2.9615  1.3663 3.2253  1.5206 -0.2638521     2.044283  
1 1 1 1   -22 25 o 12.815  0.8318 1.6949  0.2048  1.6757  0.2558  1.7293  0.3416  12.777  1.0011 12.854  1.3287 -0.7734871E-01 1.663604  
1 1 1 1   -22 28 o 7.3129  1.0499 0.6755  0.1951  1.2310  0.2516  -0.1616 0.3089  10.830  1.1618 3.7962  1.7492 7.033446       2.099882  
1 1 1 1   -22 30 o 4.1179  1.6989 0.0993  0.2264  0.0993  0.2264  ?       ?       4.1179  1.6989 ?       ?      ?              ?         
1 1 1 1   -22 31 o 3.7236  1.7724 0.0000  0.0000  ?       ?       -0.2932 0.3600  ?       ?      3.7236  1.7724 ?              ?         
1 1 1 1   -21 0  o 21.372  0.7446 4.5841  0.3180  4.6845  0.4445  4.4787  0.4552  21.614  1.0283 21.131  1.0771 0.4830761      1.489164  
1 1 1 1   -21 1  o 6.8198  1.5826 0.4866  0.2119  0.4866  0.2119  ?       ?       6.8198  1.5826 ?       ?      ?              ?         
1 1 1 1   -21 2  o 53.401  2.3474 24.277  2.1524  20.299  2.4115  39.863  4.7729  44.689  2.6981 62.113  3.8421 -17.42415      4.694818  
1 1 1 1   -21 3  o 63.437  2.7536 41.402  3.4862  43.623  5.1392  39.508  4.7447  64.977  3.9547 61.897  3.8328 3.079773       5.507221  
1 1 1 1   -21 4  o 82.678  3.6480 70.032  5.8970  81.969  9.6411  62.897  7.4539  87.866  5.4863 77.491  4.8095 10.37482       7.295925  
1 1 1 1   -21 5  o 20.673  1.4272 4.2913  0.5901  4.2913  0.5901  ?       ?       20.673  1.4272 ?       ?      ?              ?         
1 1 1 1   -21 6  o 33.586  1.3945 10.499  0.8827  17.409  1.4703  6.6052  1.1037  41.592  1.7676 25.580  2.1573 16.01232       2.788973  
1 1 1 1   -21 7  o 42.153  1.7805 17.886  1.5011  17.886  1.5011  ?       ?       42.153  1.7805 ?       ?      ?              ?         
1 1 1 1   -21 8  o 42.026  1.7891 17.785  1.5038  17.785  1.5038  ?       ?       42.026  1.7891 ?       ?      ?              ?         
1 1 1 1   -21 9  o 47.990  1.4544 22.858  1.3794  25.840  2.1629  20.813  1.7908  50.564  2.1388 45.416  1.9715 5.148079       2.908830  
1 1 1 1   -21 10 o 23.468  0.9075 5.5895  0.4213  4.9520  0.6188  6.1403  0.5752  22.199  1.3938 24.737  1.1626 -2.538736      1.815036  
1 1 1 1   -21 11 o 22.384  0.7302 5.0288  0.3264  5.1018  0.4518  4.9492  0.4721  22.556  1.0016 22.212  1.0627 0.3437252      1.460340  
1 1 1 1   -21 12 o 4.6513  1.1515 0.0000  0.0000  ?       ?       0.2259  0.1067  ?       ?      4.6513  1.1515 ?              ?         
1 1 1 1   -21 13 o 41.016  1.2390 16.955  1.0150  17.696  1.4819  16.300  1.3931  41.854  1.7704 40.178  1.7337 1.675720       2.477917  
1 1 1 1   -21 14 o 7.8865  0.8347 0.6236  0.1317  0.6236  0.1317  ?       ?       7.8865  0.8347 ?       ?      ?              ?         
1 1 1 1   -21 15 o 27.695  1.1217 8.0469  0.5940  9.0863  0.7701  6.5196  0.9335  30.038  1.2818 25.351  1.8410 4.687353       2.243328  
1 1 1 1   -21 16 o 3.8526  1.8974 0.0000  0.0000  ?       ?       -1.0351 0.5084  ?       ?      3.8526  1.8974 ?              ?         
1 1 1 1   -21 17 o 18.679  0.9792 3.4950  0.2907  3.4758  0.3241  3.5741  0.6579  18.606  0.8710 18.752  1.7541 -0.1458988     1.958441  
1 1 1 1   -21 18 o 15.253  1.1024 2.3177  0.2889  2.2751  0.3312  2.4534  0.5912  15.024  1.1022 15.481  1.9095 -0.4565363     2.204761  
1 1 1 1   -21 19 o 10.631  1.3971 1.4289  0.2434  1.6838  0.2845  0.7321  0.4704  12.922  1.1007 8.3404  2.5684 4.581724       2.794296  
1 1 1 1   -21 20 o 14.338  0.9983 1.5591  0.2236  1.3005  0.2420  3.0690  0.5849  11.353  1.0660 17.323  1.6883 -5.970009      1.996657  
1 1 1 1   -21 21 o 17.475  0.8008 3.0598  0.2750  3.2538  0.4366  2.9322  0.3541  17.913  1.2187 17.037  1.0393 0.8761864      1.601683  
1 1 1 1   -21 22 f 13.309  1.0972 1.7943  0.2921  1.7943  0.2921  ?       ?       13.309  1.0972 ?       ?      ?              ?         
1 1 1 1   -21 23 f 2.4706  1.1846 -0.2317 0.1676  -0.2317 0.1676  ?       ?       2.4706  1.1846 ?       ?      ?              ?         
1 1 1 1   -21 24 o 11.519  0.8036 1.2490  0.1761  1.0325  0.2127  1.7213  0.3142  10.071  1.0561 12.967  1.2116 -2.895666      1.607270  
1 1 1 1   -21 25 o 4.5984  1.7624 0.1656  0.2276  0.1656  0.2276  ?       ?       4.5984  1.7624 ?       ?      ?              ?         
1 1 1 1   -21 27 o 4.8043  2.0033 0.0000  0.0000  ?       ?       0.1108  0.3200  ?       ?      4.8043  2.0033 ?              ?         
1 1 1 1   -21 28 f 8.5869  1.9363 0.0000  0.0000  ?       ?       0.8553  0.3246  ?       ?      8.5869  1.9363 ?              ?         
1 1 1 1   -21 29 o 8.5374  1.2062 0.8473  0.1927  0.9157  0.2413  0.7269  0.3200  9.2785  1.3003 7.7963  2.0319 1.482197       2.412302  
1 1 1 1   -21 30 o 5.7390  2.1568 0.0000  0.0000  ?       ?       0.3677  0.3357  ?       ?      5.7390  2.1568 ?              ?         
1 1 1 1   -20 0  o 51.599  1.5572 26.633  1.5986  28.934  2.4170  24.844  2.1312  53.554  2.2566 49.645  2.1465 3.909046       3.114458  
1 1 1 1   -20 1  o 62.152  1.8704 38.625  2.3068  42.534  3.5416  35.745  3.0401  64.829  2.7315 59.474  2.5559 5.354874       3.740803  
1 1 1 1   -20 2  o 66.870  2.0023 45.228  2.6774  46.075  3.8344  44.423  3.7401  67.478  2.8412 66.262  2.8222 1.215942       4.004673  
1 1 1 1   -20 3  f 15.802  0.9141 2.4998  0.2889  2.4998  0.2889  ?       ?       15.802  0.9141 ?       ?      ?              ?         
1 1 1 1   -20 4  o 60.870  2.5548 37.370  3.1102  37.370  3.1102  ?       ?       60.870  2.5548 ?       ?      ?              ?         
1 1 1 1   -20 5  o 71.163  2.1247 51.114  3.0188  53.269  4.4308  49.247  4.1240  72.546  3.0538 69.780  2.9550 2.765511       4.249445  
1 1 1 1   -20 6  o 30.535  1.3097 9.3451  0.7998  9.3451  0.7998  ?       ?       30.535  1.3097 ?       ?      ?              ?         
1 1 1 1   -20 7  o 17.017  0.8776 2.8987  0.2987  2.8987  0.2987  ?       ?       17.017  0.8776 ?       ?      ?              ?         
1 1 1 1   -20 8  o 16.700  0.8607 2.7918  0.2875  2.7918  0.2875  ?       ?       16.700  0.8607 ?       ?      ?              ?         
1 1 1 1   -20 9  o 33.092  1.0159 10.991  0.6720  11.092  0.9378  10.884  0.9635  33.251  1.4102 32.934  1.4628 0.3171730      2.031895  
1 1 1 1   -20 10 o 22.877  0.8762 5.2878  0.3973  4.5406  0.5677  6.0056  0.5563  21.276  1.3341 24.479  1.1364 -3.203146      1.752431  
1 1 1 1   -20 11 o 23.729  1.0410 5.6421  0.4940  5.6421  0.4940  ?       ?       23.729  1.0410 ?       ?      ?              ?         
1 1 1 1   -20 12 o 31.033  0.9730 9.4715  0.5922  8.7326  0.7549  10.654  0.9550  29.500  1.2795 32.566  1.4662 -3.066488      1.945943  
1 1 1 1   -20 13 o 23.591  1.0289 5.5799  0.4854  5.5799  0.4854  ?       ?       23.591  1.0289 ?       ?      ?              ?         
1 1 1 1   -20 14 o 34.838  1.4716 12.211  1.0254  12.211  1.0254  ?       ?       34.838  1.4716 ?       ?      ?              ?         
1 1 1 1   -20 15 o 6.6605  0.6503 0.4418  0.0860  0.5227  0.1269  0.3732  0.1170  7.2208  0.8790 6.1003  0.9587 1.120479       1.300637  
1 1 1 1   -20 16 o 28.255  0.8794 8.0247  0.4967  8.3888  0.7113  7.6780  0.6940  28.882  1.2313 27.629  1.2559 1.253845       1.758822  
1 1 1 1   -20 17 o 12.027  0.8768 0.0000  0.0000  ?       ?       1.4515  0.2109  ?       ?      12.027  0.8768 ?              ?         
1 1 1 1   -20 18 o 10.408  0.7644 1.0863  0.1591  1.0863  0.1591  ?       ?       10.408  0.7644 ?       ?      ?              ?         
1 1 1 1   -20 19 o 17.473  0.6370 3.0435  0.2195  2.9274  0.2850  3.2127  0.3440  17.073  0.8346 17.873  0.9625 -0.7999992     1.273935  
1 1 1 1   -20 20 f 7.5051  0.9032 0.6758  0.1324  1.2064  0.1831  0.0944  0.1917  10.958  0.8354 4.0522  1.6016 6.905833       1.806381  
1 1 1 1   -20 21 o 33.207  1.4345 11.209  0.9527  11.209  0.9527  ?       ?       33.207  1.4345 ?       ?      ?              ?         
1 1 1 1   -20 22 o 16.052  0.8688 2.5944  0.2789  2.5944  0.2789  ?       ?       16.052  0.8688 ?       ?      ?              ?         
1 1 1 1   -20 23 o 12.459  0.8981 1.5658  0.2238  1.5658  0.2238  ?       ?       12.459  0.8981 ?       ?      ?              ?         
1 1 1 1   -20 24 o 20.166  0.7813 3.9765  0.3088  5.2508  0.4932  3.1552  0.3960  22.726  1.0851 17.606  1.1245 5.120045       1.562683  
1 1 1 1   -20 25 f 4.3879  2.0321 0.0000  0.0000  ?       ?       -0.2966 0.4238  ?       ?      4.3879  2.0321 ?              ?         
1 1 1 1   -20 26 o 6.9033  1.3415 0.5871  0.1968  0.7013  0.2222  0.1723  0.4235  8.2119  1.3529 5.5948  2.3170 2.617062       2.683019  
1 1 1 1   -20 27 o 7.4134  1.3216 0.7311  0.2008  0.8762  0.2278  0.2249  0.4254  9.1568  1.2436 5.6699  2.3323 3.486873       2.643177  
1 1 1 1   -20 28 o 12.950  1.1747 1.7459  0.3042  1.7459  0.3042  ?       ?       12.950  1.1747 ?       ?      ?              ?         
1 1 1 1   -20 30 o 5.2733  1.1884 -0.1134 0.1797  -0.4741 0.2121  0.8057  0.3385  2.3639  1.1736 8.1826  2.0668 -5.818667      2.376826  
1 1 1 1   -20 31 o 5.1614  2.0888 0.0000  0.0000  ?       ?       0.2321  0.3353  ?       ?      5.1614  2.0888 ?              ?         
1 1 1 1   -20 32 o 4.1915  1.6826 0.1396  0.2151  0.1396  0.2151  ?       ?       4.1915  1.6826 ?       ?      ?              ?         
1 1 1 1   -19 0  o 86.113  2.5766 74.484  4.4049  81.090  6.7418  69.563  5.8187  89.369  3.7719 82.857  3.5113 6.511932       5.153279  
1 1 1 1   -19 1  o 42.422  1.5486 17.988  1.2338  17.808  1.5019  18.362  2.1638  42.132  1.7824 42.712  2.5330 -0.5805473     3.097235  
1 1 1 1   -19 2  o 55.838  2.3478 31.513  2.6219  31.457  3.7112  31.570  3.7048  55.787  3.3262 55.889  3.3144 -0.1021805     4.695631  
1 1 1 1   -19 3  o 44.740  1.8809 19.927  1.6681  21.775  2.5736  18.588  2.1904  46.497  2.7676 42.983  2.5480 3.513504       3.761873  
1 1 1 1   -19 4  o 91.356  3.8982 85.785  7.1214  84.954  9.9719  86.649  10.174  90.918  5.4840 91.794  5.5415 -0.8759842     7.796323  
1 1 1 1   -19 5  o 26.102  1.1239 6.8237  0.5865  6.6019  0.8165  7.0602  0.8431  25.664  1.5907 26.540  1.5883 -0.8758564     2.247884  
1 1 1 1   -19 6  o 56.402  2.3704 32.107  2.6714  32.981  3.8798  31.319  3.6838  57.124  3.3960 55.681  3.3079 1.442726       4.740815  
1 1 1 1   -19 7  o 77.300  2.2995 60.074  3.5425  63.629  5.2856  57.174  4.7732  79.348  3.3306 75.252  3.1715 4.095924       4.599073  
1 1 1 1   -19 8  o 27.216  1.1840 7.4176  0.6445  7.4176  0.6445  ?       ?       27.216  1.1840 ?       ?      ?              ?         
1 1 1 1   -19 9  o 47.423  1.4158 22.566  1.3417  22.182  1.8539  22.989  1.9442  47.002  1.9721 47.844  2.0319 -0.8417931     2.831582  
1 1 1 1   -19 10 o 39.593  1.7053 15.727  1.3503  15.727  1.3503  ?       ?       39.593  1.7053 ?       ?      ?              ?         
1 1 1 1   -19 11 o 46.677  1.3927 21.644  1.2895  23.806  1.9838  20.061  1.6968  48.665  2.0382 44.689  1.8984 3.975872       2.785386  
1 1 1 1   -19 12 o 17.462  0.8381 3.0525  0.2927  3.0525  0.2927  ?       ?       17.462  0.8381 ?       ?      ?              ?         
1 1 1 1   -19 13 o 36.126  1.0895 13.096  0.7869  13.481  1.1309  12.734  1.0955  36.640  1.5433 35.611  1.5382 1.028866       2.178947  
1 1 1 1   -19 14 o 53.340  1.9826 28.123  1.9299  30.811  3.6209  27.057  2.2808  54.914  3.2968 51.766  2.2030 3.148640       3.965137  
1 1 1 1   -19 15 o 21.091  0.8366 4.4447  0.3429  4.5430  0.5576  4.3848  0.4349  21.270  1.3109 20.912  1.0398 0.3573227      1.673235  
1 1 1 1   -19 16 o 11.533  0.6514 1.3333  0.1501  1.3304  0.2165  1.3360  0.2083  11.520  0.9399 11.545  0.9021 -0.2556705E-01 1.302778  
1 1 1 1   -19 17 o 8.7639  0.8385 0.7061  0.1323  1.2763  0.2259  0.4082  0.1633  11.279  1.0015 6.2492  1.3450 5.029364       1.676910  
1 1 1 1   -19 18 o 4.3453  1.1066 0.1520  0.1274  0.0607  0.1880  0.2294  0.1731  3.8497  1.5615 4.8408  1.5684 -0.9910977     2.213157  
1 1 1 1   -19 19 o 6.1374  0.8876 0.0917  0.1634  0.9851  0.2617  -0.4791 0.2092  9.8837  1.3240 2.3912  1.1826 7.492531       1.775224  
1 1 1 1   -19 20 o 9.6598  0.7741 0.8668  0.1392  0.7564  0.1646  1.1432  0.2604  8.6742  0.9490 10.646  1.2232 -1.971338      1.548179  
1 1 1 1   -19 21 o 13.796  0.7716 1.7336  0.1832  1.5777  0.2071  2.2937  0.3926  12.532  0.8263 15.060  1.3034 -2.528075      1.543226  
1 1 1 1   -19 22 o 28.232  1.2450 8.0693  0.7030  8.0693  0.7030  ?       ?       28.232  1.2450 ?       ?      ?              ?         
1 1 1 1   -19 23 o 12.344  0.7462 1.5871  0.1775  2.0086  0.2463  1.1318  0.2560  14.123  0.8719 10.566  1.2112 3.556216       1.492395  
1 1 1 1   -19 24 o 19.830  0.7328 3.9524  0.2886  3.7667  0.3823  4.1983  0.4399  19.302  0.9903 20.357  1.0804 -1.054663      1.465606  
1 1 1 1   -19 25 o 16.745  1.0739 0.0000  0.0000  ?       ?       2.8518  0.3596  ?       ?      16.745  1.0739 ?              ?         
1 1 1 1   -19 26 o 9.3601  1.0313 0.8913  0.1931  0.8913  0.1931  ?       ?       9.3601  1.0313 ?       ?      ?              ?         
1 1 1 1   -19 27 o 5.5300  2.2391 0.0000  0.0000  ?       ?       0.2136  0.3856  ?       ?      5.5300  2.2391 ?              ?         
1 1 1 1   -19 28 o 3.6436  1.5193 0.0477  0.1840  0.0477  0.1840  ?       ?       3.6436  1.5193 ?       ?      ?              ?         
1 1 1 1   -19 29 o 6.0670  1.1845 0.4610  0.1769  0.6664  0.2114  -0.0198 0.3234  7.8130  1.4039 4.3210  1.9083 3.491975       2.369054  
1 1 1 1   -19 30 o 4.1923  1.1485 0.0204  0.1887  0.3219  0.2098  -1.2529 0.4312  5.3774  1.7250 3.0073  1.5168 2.370129       2.297006  
1 1 1 1   -19 31 o 3.8462  1.1707 -0.0602 0.1935  0.1914  0.2146  -1.1513 0.4469  4.5335  1.7191 3.1590  1.5895 1.374554       2.341306  
1 1 1 1   -19 32 o 4.6861  1.4170 -0.1289 0.1957  -0.2847 0.2168  0.5579  0.4551  2.7430  1.3230 6.6293  2.5063 -3.886230      2.834058  
1 1 1 1   -19 33 o 9.5447  1.3915 0.8713  0.2173  0.6746  0.2413  1.7144  0.4996  7.5659  1.6409 11.524  2.2478 -3.957661      2.782957  
1 1 1 1   -18 0  o 153.429 4.6453 242.750 14.247  247.726 20.550  238.145 19.769  154.895 6.6337 151.963 6.5046 2.932648       9.290589  
1 1 1 1   -18 1  o 82.767  2.4721 68.810  4.0827  72.597  6.0298  65.604  5.5479  84.851  3.5531 80.682  3.4381 4.169098       4.944222  
1 1 1 1   -18 2  o 80.023  3.3981 64.490  5.4385  64.490  5.4385  ?       ?       80.023  3.3981 ?       ?      ?              ?         
1 1 1 1   -18 3  o 179.965 5.4775 334.934 19.693  325.967 27.095  344.974 28.672  177.506 7.6323 182.424 7.8587 -4.918457      10.95494  
1 1 1 1   -18 4  o 70.656  2.1353 50.136  3.0129  49.266  4.1337  51.122  4.4005  70.011  2.9522 71.301  3.0859 -1.289780      4.270593  
1 1 1 1   -18 5  o 115.967 3.4569 136.322 8.0158  138.404 11.492  134.349 11.186  116.819 4.9188 115.115 4.8586 1.704407       6.913801  
1 1 1 1   -18 6  o 62.138  2.6312 38.770  3.2699  38.770  3.2699  ?       ?       62.138  2.6312 ?       ?      ?              ?         
1 1 1 1   -18 8  o 54.177  1.6088 29.450  1.7429  29.294  2.4411  29.612  2.4892  54.032  2.2590 54.322  2.2912 -0.2897110     3.217517  
1 1 1 1   -18 9  o 27.761  0.8696 7.5722  0.4777  8.7309  0.7450  6.7633  0.6225  29.530  1.2613 25.992  1.1974 3.538092       1.739194  
1 1 1 1   -18 10 o 79.705  2.3642 64.119  3.7685  64.744  5.3736  63.514  5.2863  80.085  3.3549 79.326  3.3320 0.7590179      4.728444  
1 1 1 1   -18 11 o 67.532  2.0041 45.781  2.6997  48.177  3.9983  43.775  3.6600  69.139  2.8915 65.924  2.7759 3.214348       4.008253  
1 1 1 1   -18 12 o 40.387  1.6951 16.360  1.3692  16.360  1.3692  ?       ?       40.387  1.6951 ?       ?      ?              ?         
1 1 1 1   -18 13 o 23.081  0.7361 5.3318  0.3396  5.5724  0.4852  5.1007  0.4755  23.591  1.0284 22.570  1.0534 1.021423       1.472136  
1 1 1 1   -18 14 o 17.564  0.8135 3.0879  0.2858  3.0879  0.2858  ?       ?       17.564  0.8135 ?       ?      ?              ?         
1 1 1 1   -18 15 f 23.906  1.0334 5.7257  0.4941  5.7257  0.4941  ?       ?       23.906  1.0334 ?       ?      ?              ?         
1 1 1 1   -18 16 o 30.401  1.2976 9.2753  0.7889  9.2753  0.7889  ?       ?       30.401  1.2976 ?       ?      ?              ?         
1 1 1 1   -18 17 o 55.044  1.6472 30.681  1.8109  31.819  2.6475  29.681  2.4824  55.990  2.3642 54.099  2.2943 1.890862       3.294486  
1 1 1 1   -18 18 o 44.362  1.3291 19.892  1.1788  19.659  1.6414  20.140  1.6942  44.099  1.8610 44.626  1.8982 -0.5264473     2.658264  
1 1 1 1   -18 19 o 22.104  0.7152 4.9045  0.3159  4.8829  0.4378  4.9280  0.4564  22.055  0.9926 22.153  1.0300 -0.9837341E-01 1.430436  
1 1 1 1   -18 20 f 19.063  0.6686 3.6234  0.2514  3.4983  0.3270  3.8044  0.3933  18.670  0.8758 19.457  1.0106 -0.7878056     1.337282  
1 1 1 1   -18 21 o 23.098  0.7600 5.3414  0.3501  5.8563  0.5177  4.9075  0.4753  24.118  1.0733 22.078  1.0763 2.040384       1.520003  
1 1 1 1   -18 22 o 11.006  0.8349 1.2170  0.1838  1.2170  0.1838  ?       ?       11.006  0.8349 ?       ?      ?              ?         
1 1 1 1   -18 23 o 28.468  1.1636 7.7500  0.5812  9.4152  1.1876  7.2256  0.6664  30.222  1.9648 26.715  1.2473 3.506580       2.327273  
1 1 1 1   -18 24 o 17.126  1.0961 3.0103  0.3742  2.8068  0.5378  3.2013  0.5209  16.544  1.6254 17.708  1.4709 -1.164400      2.192141  
1 1 1 1   -18 25 o 15.869  1.5798 0.0000  0.0000  ?       ?       2.5946  0.5014  ?       ?      15.869  1.5798 ?              ?         
1 1 1 1   -18 26 o 12.575  1.5080 1.4530  0.3474  3.1723  0.6203  0.6674  0.4193  17.378  1.7846 7.7720  2.4313 9.606445       3.015967  
1 1 1 1   -18 27 o 7.4051  1.1486 0.5613  0.1701  0.5613  0.1701  ?       ?       7.4051  1.1486 ?       ?      ?              ?         
1 1 1 1   -18 28 o 2.9198  1.4297 0.0000  0.0000  ?       ?       -0.5044 0.2812  ?       ?      2.9198  1.4297 ?              ?         
1 1 1 1   -18 29 o 8.6237  1.0980 0.7683  0.1894  0.7683  0.1894  ?       ?       8.6237  1.0980 ?       ?      ?              ?         
1 1 1 1   -18 32 o 5.7851  1.3150 0.2307  0.1693  0.0546  0.1948  0.7751  0.3425  3.6844  1.5510 7.8857  2.1241 -4.201342      2.630079  
1 1 1 1   -18 33 o 4.8544  1.3291 0.2401  0.1754  0.2867  0.1994  0.0803  0.3692  5.0182  1.6834 4.6906  2.0571 0.3276958      2.658111  
1 1 1 1   -17 0  o 35.795  1.1121 12.823  0.7944  12.702  1.0849  12.963  1.1663  35.616  1.5231 35.975  1.6210 -0.3596916     2.224247  
1 1 1 1   -17 1  o 100.387 2.9887 101.350 5.9787  107.401 8.9264  96.426  8.0515  103.065 4.3305 97.708  4.1202 5.357193       5.977372  
1 1 1 1   -17 2  o 117.682 3.5127 140.375 8.2641  143.286 11.899  137.663 11.487  118.847 5.0058 116.517 4.9292 2.330147       7.025325  
1 1 1 1   -17 3  o 30.128  1.2942 9.0855  0.7798  9.0855  0.7798  ?       ?       30.128  1.2942 ?       ?      ?              ?         
1 1 1 1   -17 4  o 22.662  0.7456 5.1424  0.3377  5.3068  0.4744  4.9736  0.4808  23.030  1.0300 22.294  1.0782 0.7354794      1.491129  
1 1 1 1   -17 5  o 65.239  1.9306 42.539  2.5099  45.017  3.7469  40.522  3.3805  66.947  2.7984 63.530  2.6605 3.417297       3.861272  
1 1 1 1   -17 6  o 93.278  2.7640 87.728  5.1545  89.151  7.4121  86.395  7.1729  94.003  3.9425 92.553  3.8751 1.450577       5.528032  
1 1 1 1   -17 7  o 76.165  2.2552 58.327  3.4340  57.340  4.7792  59.380  4.9375  75.502  3.1649 76.827  3.2134 -1.324577      4.510311  
1 1 1 1   -17 8  o 101.479 3.0112 104.053 6.1094  105.752 8.7799  102.458 8.5064  102.273 4.2924 100.685 4.2243 1.588097       6.022379  
1 1 1 1   -17 9  o 96.413  2.8598 93.820  5.5127  95.220  7.9171  92.503  7.6805  97.103  4.0766 95.722  4.0118 1.380661       5.719599  
1 1 1 1   -17 11 o 37.168  1.5616 13.836  1.1608  13.836  1.1608  ?       ?       37.168  1.5616 ?       ?      ?              ?         
1 1 1 1   -17 12 o 33.203  1.0007 10.984  0.6623  11.737  0.9875  10.368  0.8928  34.231  1.4424 32.176  1.3874 2.055721       2.001361  
1 1 1 1   -17 13 o 67.875  2.0145 46.408  2.7345  46.755  3.8914  46.071  3.8433  68.124  2.8561 67.627  2.8416 0.4973221      4.028903  
1 1 1 1   -17 14 o 43.947  1.3142 19.046  1.1409  21.512  1.7922  17.367  1.4793  46.290  1.9358 41.605  1.7778 4.685482       2.628304  
1 1 1 1   -17 15 o 15.039  0.7551 2.2632  0.2271  2.2632  0.2271  ?       ?       15.039  0.7551 ?       ?      ?              ?         
1 1 1 1   -17 16 o 37.153  1.1107 13.823  0.8239  14.456  1.2099  13.276  1.1250  37.941  1.5944 36.365  1.5468 1.576157       2.221470  
1 1 1 1   -17 17 o 30.706  1.3029 9.4602  0.8001  9.4602  0.8001  ?       ?       30.706  1.3029 ?       ?      ?              ?         
1 1 1 1   -17 18 o 45.500  1.3591 20.900  1.2367  20.824  1.7386  20.978  1.7596  45.418  1.9140 45.583  1.9302 -0.1648064     2.718234  
1 1 1 1   -17 19 o 23.441  1.0319 5.5131  0.4838  5.5131  0.4838  ?       ?       23.441  1.0319 ?       ?      ?              ?         
1 1 1 1   -17 20 o 16.517  0.8237 2.7353  0.2721  2.7353  0.2721  ?       ?       16.517  0.8237 ?       ?      ?              ?         
1 1 1 1   -17 21 o 24.372  0.7851 5.9484  0.3818  6.3854  0.5639  5.5785  0.5188  25.194  1.1191 23.551  1.1014 1.643215       1.570163  
1 1 1 1   -17 22 o 15.592  0.8729 2.4426  0.2722  2.4426  0.2722  ?       ?       15.592  0.8729 ?       ?      ?              ?         
1 1 1 1   -17 23 o 20.144  0.7304 4.0873  0.2943  4.1148  0.4176  4.0601  0.4147  20.211  1.0330 20.076  1.0329 0.1348534      1.460810  
1 1 1 1   -17 24 o 13.648  0.8664 1.8737  0.2365  1.8737  0.2365  ?       ?       13.648  0.8664 ?       ?      ?              ?         
1 1 1 1   -17 25 o 4.1045  1.7211 0.0000  0.0000  ?       ?       0.0355  0.2383  ?       ?      4.1045  1.7211 ?              ?         
1 1 1 1   -17 26 o 4.0793  1.4341 0.1524  0.1455  0.1524  0.1455  ?       ?       4.0793  1.4341 ?       ?      ?              ?         
1 1 1 1   -17 27 f 2.8498  1.2648 -0.0471 0.1445  -0.0471 0.1445  ?       ?       2.8498  1.2648 ?       ?      ?              ?         
1 1 1 1   -17 28 f 16.667  0.7332 2.7871  0.2406  2.5288  0.3090  3.1845  0.3833  15.728  0.9824 17.606  1.0886 -1.877915      1.466347  
1 1 1 1   -17 29 o 3.7183  1.8710 -1.6345 0.6243  -1.6345 0.6243  ?       ?       3.7183  1.8710 ?       ?      ?              ?         
1 1 1 1   -17 30 o 8.5777  1.9050 1.0035  0.4187  0.2679  0.7283  1.3667  0.5117  6.6354  2.8997 10.520  2.4715 -3.884628      3.810059  
1 1 1 1   -17 32 o 5.7131  1.8342 -0.7603 0.4775  0.9520  0.8005  -1.7064 0.5950  7.9830  3.2288 3.4432  1.7414 4.539877       3.668408  
1 1 1 1   -17 33 o 7.0216  2.7933 0.0000  0.0000  ?       ?       0.6992  0.5865  ?       ?      7.0216  2.7933 ?              ?         
1 1 1 1   -16 0  o 90.952  2.6921 83.288  4.8948  84.939  7.0537  81.754  6.7980  91.815  3.8413 90.089  3.7729 1.726044       5.384253  
1 1 1 1   -16 1  o 74.899  2.2152 56.363  3.3180  56.977  4.7342  55.771  4.6517  75.299  3.1436 74.500  3.1219 0.7987061      4.430439  
1 1 1 1   -16 2  o 87.876  2.6026 77.690  4.5725  78.985  6.5717  76.474  6.3661  88.581  3.7094 87.171  3.6515 1.410316       5.205108  
1 1 1 1   -16 3  o 51.487  1.5262 26.475  1.5676  27.823  2.3189  25.339  2.1274  52.688  2.2006 50.285  2.1154 2.402683       3.052413  
1 1 1 1   -16 4  o 35.964  1.0849 12.906  0.7786  13.576  1.1485  12.335  1.0592  36.825  1.5594 35.103  1.5087 1.722385       2.169805  
1 1 1 1   -16 5  o 170.179 5.1144 296.512 17.396  303.239 25.151  290.342 24.087  171.983 7.3120 168.375 7.1528 3.607666       10.22872  
1 1 1 1   -16 6  o 74.755  2.2201 55.975  3.3122  58.766  4.8807  53.592  4.5097  76.471  3.1912 73.039  3.0872 3.432472       4.440119  
1 1 1 1   -16 7  o 79.006  2.3364 62.730  3.6904  63.782  5.3075  61.745  5.1347  79.644  3.3320 78.369  3.2760 1.275047       4.672742  
1 1 1 1   -16 8  o 67.311  1.9922 45.370  2.6767  47.425  3.9375  43.604  3.6497  68.720  2.8649 65.903  2.7690 2.817200       3.984364  
1 1 1 1   -16 9  o 56.465  1.6730 31.789  1.8808  33.908  2.8268  30.106  2.5195  58.139  2.4311 54.792  2.2991 3.346893       3.346075  
1 1 1 1   -16 10 o 46.628  1.3896 21.607  1.2884  23.448  1.9541  20.191  1.7136  48.368  2.0201 44.888  1.9087 3.480083       2.779184  
1 1 1 1   -16 11 f 86.317  2.5525 74.917  4.3986  77.831  6.4558  72.392  6.0093  87.868  3.6736 84.765  3.5447 3.102852       5.104908  
1 1 1 1   -16 12 o 62.835  1.8561 39.615  2.3314  40.423  3.3606  38.867  3.2371  63.449  2.6482 62.221  2.6013 1.228626       3.712160  
1 1 1 1   -16 13 o 13.078  0.7121 1.7110  0.1863  1.7110  0.1863  ?       ?       13.078  0.7121 ?       ?      ?              ?         
1 1 1 1   -16 14 o 33.428  1.0059 11.125  0.6699  11.948  1.0027  10.462  0.9003  34.536  1.4517 32.319  1.3928 2.216805       2.011790  
1 1 1 1   -16 15 o 60.755  1.7993 37.100  2.1841  36.181  3.0077  38.125  3.1768  59.966  2.5078 61.545  2.5809 -1.578671      3.598630  
1 1 1 1   -16 16 o 32.020  0.9664 10.088  0.6110  11.443  0.9618  9.1706  0.7912  33.787  1.4233 30.253  1.3077 3.534245       1.932825  
1 1 1 1   -16 17 o 37.182  1.1106 13.876  0.8258  14.081  1.1794  13.679  1.1566  37.451  1.5746 36.913  1.5666 0.5377541      2.221177  
1 1 1 1   -16 18 o 30.341  0.9253 9.1250  0.5569  10.098  0.8571  8.4144  0.7326  31.720  1.3510 28.962  1.2648 2.757961       1.850673  
1 1 1 1   -16 19 o 11.626  0.6195 1.3529  0.1415  1.3465  0.1836  1.3623  0.2222  11.595  0.7916 11.658  0.9530 -0.6329918E-01 1.238912  
1 1 1 1   -16 20 o 43.802  1.3143 19.294  1.1467  20.501  1.7170  18.323  1.5408  45.019  1.9070 42.585  1.8091 2.434181       2.628546  
1 1 1 1   -16 21 o 23.952  0.7700 5.7382  0.3679  6.1733  0.5436  5.3703  0.4998  24.785  1.0967 23.119  1.0810 1.666655       1.539912  
1 1 1 1   -16 22 o 15.007  0.8211 2.2594  0.2465  2.2594  0.2465  ?       ?       15.007  0.8211 ?       ?      ?              ?         
1 1 1 1   -16 23 o 16.863  0.9586 0.0000  0.0000  ?       ?       2.8607  0.3233  ?       ?      16.863  0.9586 ?              ?         
1 1 1 1   -16 24 o 21.099  1.0767 4.4913  0.4544  4.4913  0.4544  ?       ?       21.099  1.0767 ?       ?      ?              ?         
1 1 1 1   -16 25 o 11.183  1.0694 0.0000  0.0000  ?       ?       1.2635  0.2392  ?       ?      11.183  1.0694 ?              ?         
1 1 1 1   -16 26 o 23.322  1.1344 0.0000  0.0000  ?       ?       5.5186  0.5291  ?       ?      23.322  1.1344 ?              ?         
1 1 1 1   -16 28 o 8.2508  0.9550 0.6915  0.1367  0.6660  0.1594  0.7621  0.2654  8.0926  0.9849 8.4089  1.6364 -0.3162603     1.909953  
1 1 1 1   -16 29 o 2.5815  1.2059 -0.1344 0.1534  -0.1344 0.1534  ?       ?       2.5815  1.2059 ?       ?      ?              ?         
1 1 1 1   -16 30 o 8.6197  1.6895 0.0000  0.0000  ?       ?       0.8243  0.2809  ?       ?      8.6197  1.6895 ?              ?         
1 1 1 1   -16 33 f 2.6173  1.2553 -0.2361 0.1885  -0.2361 0.1885  ?       ?       2.6173  1.2553 ?       ?      ?              ?         
1 1 1 1   -15 0  o 44.498  1.8982 19.854  1.6891  20.299  2.4026  19.419  2.3752  44.991  2.6701 44.004  2.6988 0.9866829      3.796445  
1 1 1 1   -15 1  o 137.200 5.8398 193.005 16.019  196.210 23.026  189.998 22.300  138.275 8.3260 136.125 8.1909 2.150604       11.67959  
1 1 1 1   -15 2  o 145.297 6.1977 217.100 18.010  216.380 25.373  217.832 25.567  145.063 8.7457 145.531 8.7840 -0.4683685     12.39541  
1 1 1 1   -15 3  o 71.405  2.1123 51.032  3.0116  53.170  4.4175  49.176  4.1165  72.795  3.0342 70.015  2.9397 2.780159       4.224684  
1 1 1 1   -15 4  o 53.723  1.5885 28.915  1.7068  28.932  2.4105  28.898  2.4170  53.739  2.2428 53.707  2.2501 0.3140640E-01  3.176974  
1 1 1 1   -15 5  o 50.891  1.5118 25.931  1.5383  26.482  2.2063  25.409  2.1461  51.417  2.1455 50.366  2.1305 1.051003       3.023566  
1 1 1 1   -15 6  o 41.220  1.2284 17.010  1.0125  16.965  1.4190  17.056  1.4453  41.166  1.7235 41.275  1.7508 -0.1093597     2.456768  
1 1 1 1   -15 7  o 157.287 4.6924 251.535 14.757  255.171 21.168  248.097 20.584  158.374 6.6828 156.200 6.5890 2.173492       9.384818  
1 1 1 1   -15 8  o 45.863  1.3593 21.014  1.2446  21.928  1.8271  20.222  1.7002  46.790  1.9524 44.935  1.8918 1.854946       2.718580  
1 1 1 1   -15 9  o 50.543  1.4935 25.590  1.5093  25.304  2.1062  25.892  2.1639  50.253  2.0956 50.832  2.1284 -0.5790520     2.986951  
1 1 1 1   -15 10 f 42.803  1.2696 18.291  1.0845  19.197  1.5999  17.521  1.4750  43.779  1.8273 41.827  1.7633 1.951843       2.539293  
1 1 1 1   -15 11 o 46.605  1.3903 21.728  1.2947  22.584  1.8818  20.960  1.7840  47.473  1.9820 45.736  1.9503 1.737175       2.780588  
1 1 1 1   -15 12 o 71.083  2.1023 50.761  2.9882  51.621  4.2823  49.945  4.1716  71.668  2.9876 70.498  2.9587 1.169960       4.204692  
1 1 1 1   -15 13 o 15.589  0.5473 2.4317  0.1701  2.4388  0.2315  2.4234  0.2507  15.614  0.7412 15.564  0.8053 0.4959106E-01  1.094503  
1 1 1 1   -15 15 o 78.419  2.3293 61.741  3.6416  65.079  5.4178  58.990  4.9183  80.329  3.3723 76.508  3.2142 3.820389       4.658685  
1 1 1 1   -15 16 o 32.786  1.2080 10.939  0.7632  11.427  0.9706  10.149  1.2352  33.771  1.4371 31.801  1.9421 1.969898       2.415935  
1 1 1 1   -15 17 o 62.925  2.6607 40.193  3.3457  41.259  4.8520  39.226  4.6197  63.708  3.8080 62.142  3.7170 1.565548       5.321387  
1 1 1 1   -15 18 o 17.296  0.8716 3.0059  0.2967  3.0400  0.3877  2.9577  0.4608  17.418  1.1130 17.173  1.3415 0.2450809      1.743121  
1 1 1 1   -15 19 o 20.347  0.9422 4.1312  0.3822  4.6188  0.5633  3.7152  0.5202  21.454  1.3128 19.239  1.3520 2.214695       1.884465  
1 1 1 1   -15 20 o 20.522  0.7897 4.2605  0.3214  3.7766  0.4659  4.6999  0.4440  19.395  1.2011 21.648  1.0254 -2.253017      1.579303  
1 1 1 1   -15 21 o 45.115  1.6733 20.483  1.4013  21.444  2.5236  20.054  1.6850  45.718  2.7600 44.511  1.8928 1.207584       3.346629  
1 1 1 1   -15 22 o 14.580  0.6309 2.1471  0.1827  2.3043  0.2507  1.9690  0.2669  15.157  0.8272 14.004  0.9529 1.152975       1.261831  
1 1 1 1   -15 24 o 8.6921  0.8336 0.8400  0.1278  1.0026  0.1621  0.5727  0.2077  9.9914  0.8109 7.3928  1.4567 2.598602       1.667204  
1 1 1 1   -15 25 o 20.486  1.0476 0.0000  0.0000  ?       ?       4.2335  0.4292  ?       ?      20.486  1.0476 ?              ?         
1 1 1 1   -15 26 o 15.640  0.9804 0.0000  0.0000  ?       ?       2.4691  0.3067  ?       ?      15.640  0.9804 ?              ?         
1 1 1 1   -15 27 o 3.4729  1.3118 0.0910  0.1246  0.0910  0.1246  ?       ?       3.4729  1.3118 ?       ?      ?              ?         
1 1 1 1   -15 28 o 7.2028  1.7099 0.0000  0.0000  ?       ?       0.5638  0.2430  ?       ?      7.2028  1.7099 ?              ?         
1 1 1 1   -15 29 o 4.9522  1.0430 0.0806  0.1175  -0.0694 0.1337  0.5908  0.2466  2.6103  1.1846 7.2940  1.7171 -4.683725      2.086079  
1 1 1 1   -15 30 o 11.391  0.7477 1.1893  0.1584  0.9611  0.1865  1.7780  0.2996  9.6805  0.9635 13.101  1.1435 -3.420172      1.495318  
1 1 1 1   -15 31 o 5.9212  1.0819 0.2100  0.1391  0.0008  0.1606  0.8388  0.2784  3.1911  1.3777 8.6513  1.6685 -5.460204      2.163741  
1 1 1 1   -15 32 o 4.3565  1.1300 0.1545  0.1534  0.3133  0.1795  -0.2766 0.2957  5.2916  1.5780 3.4213  1.6180 1.870239       2.260042  
1 1 1 1   -15 33 o 4.3446  1.8406 0.0000  0.0000  ?       ?       0.0955  0.2772  ?       ?      4.3446  1.8406 ?              ?         
1 1 1 1   -15 34 o 5.1606  2.0523 0.0000  0.0000  ?       ?       0.2649  0.3165  ?       ?      5.1606  2.0523 ?              ?         
1 1 1 1   -14 0  o 123.762 3.6651 154.206 9.0633  158.742 13.172  150.127 12.490  125.476 5.2488 122.048 5.1169 3.427551       7.330208  
1 1 1 1   -14 1  o 215.130 6.4546 473.453 27.770  476.780 39.507  470.204 39.043  215.865 9.1509 214.395 9.1055 1.469666       12.90926  
1 1 1 1   -14 2  o 119.583 3.5329 143.941 8.4495  144.331 11.985  143.557 11.914  119.742 5.0046 119.423 4.9881 0.3189545      7.065899  
1 1 1 1   -14 3  o 137.632 4.0730 191.038 11.211  192.371 15.965  189.742 15.746  138.101 5.7801 137.162 5.7401 0.9390259      8.146037  
1 1 1 1   -14 4  o 126.850 3.7544 161.999 9.5207  159.320 13.229  164.877 13.713  125.771 5.2592 127.928 5.3595 -2.157120      7.508843  
1 1 1 1   -14 5  o 43.316  1.2994 18.756  1.1249  19.418  1.6287  18.152  1.5555  44.046  1.8489 42.586  1.8263 1.459667       2.598849  
1 1 1 1   -14 6  o 133.246 3.9420 179.089 10.505  178.351 14.788  179.840 14.925  132.972 5.5606 133.520 5.5890 -0.5481415     7.883928  
1 1 1 1   -14 7  o 121.216 3.5866 148.012 8.6910  145.599 12.076  150.606 12.518  120.201 5.0231 122.232 5.1208 -2.031059      7.173119  
1 1 1 1   -14 8  o 19.376  0.6399 3.7562  0.2478  3.9565  0.3521  3.5597  0.3487  19.888  0.8851 18.864  0.9244 1.024076       1.279800  
1 1 1 1   -14 9  o 28.097  0.8535 7.8851  0.4792  8.2313  0.6961  7.5732  0.6606  28.682  1.2134 27.512  1.2006 1.170218       1.707004  
1 1 1 1   -14 10 o 102.918 3.0424 106.549 6.2559  109.593 9.0994  103.820 8.6149  104.299 4.3622 101.535 4.2423 2.764030       6.084867  
1 1 1 1   -14 11 o 130.462 3.8801 172.324 10.118  176.214 14.625  168.754 14.011  131.854 5.5461 129.069 5.4278 2.784683       7.760156  
1 1 1 1   -14 12 o 26.964  0.8165 7.2518  0.4394  7.6415  0.6470  6.9182  0.5986  27.634  1.1707 26.294  1.1383 1.339867       1.632903  
1 1 1 1   -14 14 o 25.526  1.1001 6.5203  0.5616  6.5203  0.5616  ?       ?       25.526  1.1001 ?       ?      ?              ?         
1 1 1 1   -14 15 o 106.967 3.1771 115.636 6.7914  118.674 9.8462  112.880 9.3797  108.291 4.5462 105.643 4.4393 2.647377       6.354159  
1 1 1 1   -14 16 o 35.927  1.0717 12.856  0.7669  13.719  1.1493  12.164  1.0297  37.007  1.5528 34.848  1.4774 2.158566       2.143330  
1 1 1 1   -14 17 o 27.820  0.8498 7.7392  0.4725  8.0296  0.6855  7.4764  0.6521  28.317  1.2104 27.324  1.1933 0.9923763      1.699661  
1 1 1 1   -14 18 o 62.482  1.8547 39.353  2.3175  39.694  3.3074  39.024  3.2483  62.746  2.6355 62.219  2.6104 0.5266571      3.709484  
1 1 1 1   -14 19 o 13.701  0.5796 1.8173  0.1532  1.6620  0.1895  2.1101  0.2602  12.886  0.7353 14.516  0.8961 -1.630000      1.159153  
1 1 1 1   -14 20 o 28.991  0.8950 8.3722  0.5161  9.0232  0.7806  7.8665  0.6880  29.982  1.3018 28.000  1.2285 1.981855       1.789963  
1 1 1 1   -14 21 o 18.388  0.6860 3.3594  0.2511  3.7636  0.3769  3.0366  0.3368  19.373  0.9726 17.402  0.9677 1.971275       1.371989  
1 1 1 1   -14 22 o 31.068  1.1606 9.8251  0.6935  10.033  0.8741  9.4717  1.1392  31.561  1.3849 30.576  1.8629 0.9849644      2.321236  
1 1 1 1   -14 23 o 22.218  1.4133 0.0000  0.0000  ?       ?       4.9835  0.6280  ?       ?      22.218  1.4133 ?              ?         
1 1 1 1   -14 24 o 13.196  0.7497 1.7568  0.1947  2.1880  0.2827  1.3675  0.2686  14.749  0.9584 11.644  1.1532 3.104054       1.499498  
1 1 1 1   -14 25 o 22.348  1.4343 0.0000  0.0000  ?       ?       5.0723  0.6411  ?       ?      22.348  1.4343 ?              ?         
1 1 1 1   -14 26 o 6.8974  0.9059 0.5112  0.1103  0.5385  0.1316  0.4467  0.2021  7.3114  0.8999 6.4834  1.5726 0.8279896      1.811818  
1 1 1 1   -14 28 o 16.572  1.0513 0.0000  0.0000  ?       ?       2.7948  0.3485  ?       ?      16.572  1.0513 ?              ?         
1 1 1 1   -14 29 o 10.936  1.1628 0.0000  0.0000  ?       ?       1.2276  0.2543  ?       ?      10.936  1.1628 ?              ?         
1 1 1 1   -14 30 o 6.1659  1.1660 0.4068  0.1386  0.4068  0.1386  ?       ?       6.1659  1.1660 ?       ?      ?              ?         
1 1 1 1   -14 31 o 5.7174  0.7469 0.3743  0.1368  0.8448  0.1642  -0.6943 0.2475  9.0729  0.9050 2.3619  1.1884 6.710989       1.493766  
1 1 1 1   -14 33 o 4.6891  1.5378 0.2408  0.1664  0.2408  0.1664  ?       ?       4.6891  1.5378 ?       ?      ?              ?         
1 1 1 1   -14 34 o 2.8543  1.4226 0.0000  0.0000  ?       ?       -0.7204 0.3270  ?       ?      2.8543  1.4226 ?              ?         
1 1 1 1   -13 0  o 96.837  2.8578 93.683  5.5150  98.977  8.2304  89.370  7.4296  99.300  4.1442 94.375  3.9362 4.924789       5.715658  
1 1 1 1   -13 1  o 284.576 12.564 862.570 71.491  873.748 102.462 851.965 99.799  286.244 17.898 282.907 17.638 3.337128       25.12826  
1 1 1 1   -13 2  o 206.111 8.8127 435.847 36.192  461.320 54.071  415.172 48.714  211.377 12.790 200.845 12.127 10.53165       17.62544  
1 1 1 1   -13 3  f 150.429 6.3396 229.210 19.032  220.817 25.906  239.050 28.052  147.493 8.7821 153.365 9.1455 -5.872574      12.67929  
1 1 1 1   -13 4  o 128.086 5.3749 165.491 13.740  159.501 18.717  172.491 20.234  125.608 7.4507 130.565 7.7487 -4.956741      10.74971  
1 1 1 1   -13 5  o 120.589 5.0534 146.808 12.179  143.688 16.846  150.223 17.628  119.263 7.0624 121.915 7.2297 -2.652359      10.10676  
1 1 1 1   -13 6  o 152.707 6.4470 237.364 19.688  235.420 27.616  239.373 28.076  152.083 9.0794 153.332 9.1554 -1.249008      12.89401  
1 1 1 1   -13 7  o 60.756  2.5310 37.010  3.0747  37.524  4.4067  36.523  4.2921  61.165  3.6023 60.347  3.5562 0.8185768      5.061914  
1 1 1 1   -13 8  o 63.801  2.3048 40.774  2.7730  40.928  4.8052  40.696  3.3954  63.864  3.7621 63.738  2.6635 0.1258736      4.609519  
1 1 1 1   -13 9  o 58.226  2.4293 0.0000  0.0000  ?       ?       33.958  2.8290  ?       ?      58.226  2.4293 ?              ?         
1 1 1 1   -13 10 o 65.867  2.7465 43.598  3.6180  43.695  5.1295  43.502  5.1037  65.939  3.8896 65.794  3.8786 0.1453400      5.492910  
1 1 1 1   -13 11 f 88.844  3.7226 79.717  6.6134  78.799  9.2458  80.679  9.4636  88.326  5.2339 89.363  5.2950 -1.036880      7.445215  
1 1 1 1   -13 12 f 21.148  0.9101 4.1564  0.3638  5.4748  0.6583  3.5765  0.4366  23.389  1.4072 18.906  1.1545 4.482477       1.820189  
1 1 1 1   -13 13 o 42.687  1.7822 18.248  1.5196  18.838  2.2179  17.725  2.0863  43.335  2.5589 42.039  2.4814 1.296154       3.564497  
1 1 1 1   -13 14 o 37.408  1.5654 14.029  1.1712  14.095  1.6644  13.965  1.6483  37.494  2.2196 37.322  2.2082 0.1715851      3.130899  
1 1 1 1   -13 15 o 49.365  2.0658 24.454  2.0370  23.760  2.7979  25.236  2.9714  48.625  2.8771 50.105  2.9651 -1.480396      4.131524  
1 1 1 1   -13 16 o 96.038  4.0625 93.802  7.7898  97.298  11.424  90.763  10.650  97.675  5.8480 94.402  5.6406 3.273041       8.124978  
1 1 1 1   -13 17 o 4.1668  1.1072 0.1294  0.1028  0.1360  0.1128  0.0971  0.2500  3.7985  1.2662 4.5352  1.8167 -0.7366533     2.214473  
1 1 1 1   -13 18 o 45.270  1.3527 20.530  1.2229  21.257  1.7896  19.893  1.6750  46.017  1.9445 44.522  1.8811 1.494789       2.705496  
1 1 1 1   -13 19 o 30.782  0.9401 9.4970  0.5788  9.5439  0.8213  9.4506  0.8158  30.857  1.3307 30.706  1.3284 0.1510620      1.880282  
1 1 1 1   -13 20 o 16.235  0.6147 2.4443  0.1887  2.0878  0.2264  3.2554  0.3415  14.441  0.7839 18.028  0.9471 -3.586846      1.229382  
1 1 1 1   -13 21 o 27.923  1.2284 0.0000  0.0000  ?       ?       7.8269  0.6860  ?       ?      27.923  1.2284 ?              ?         
1 1 1 1   -13 22 o 31.102  0.9633 9.6983  0.5975  10.152  0.8864  9.3204  0.8088  31.762  1.3954 30.442  1.3284 1.319958       1.926627  
1 1 1 1   -13 23 o 6.3534  0.7569 0.5288  0.1137  0.9756  0.1458  -0.1637 0.1815  9.8655  0.7389 2.8413  1.3212 7.024146       1.513790  
1 1 1 1   -13 25 o 22.119  1.0612 0.0000  0.0000  ?       ?       4.9294  0.4695  ?       ?      22.119  1.0612 ?              ?         
1 1 1 1   -13 26 o 13.759  0.8892 1.9051  0.2447  1.9051  0.2447  ?       ?       13.759  0.8892 ?       ?      ?              ?         
1 1 1 1   -13 27 o 7.8258  0.8201 0.6167  0.1284  0.6167  0.1284  ?       ?       7.8258  0.8201 ?       ?      ?              ?         
1 1 1 1   -13 28 o 18.045  1.2501 0.0000  0.0000  ?       ?       3.3312  0.4512  ?       ?      18.045  1.2501 ?              ?         
1 1 1 1   -13 29 o 6.6465  1.0029 0.4622  0.1119  0.4604  0.1268  0.4683  0.2378  6.7352  0.9415 6.5577  1.7711 0.1775227      2.005816  
1 1 1 1   -13 30 o 15.723  0.8134 2.5284  0.2490  2.4308  0.3154  2.6898  0.4058  15.380  1.0253 16.067  1.2629 -0.6869125     1.626710  
1 1 1 1   -13 31 o 10.010  0.8862 1.0246  0.1774  1.0246  0.1774  ?       ?       10.010  0.8862 ?       ?      ?              ?         
1 1 1 1   -13 32 o 5.9759  1.2824 0.3905  0.1489  0.3905  0.1489  ?       ?       5.9759  1.2824 ?       ?      ?              ?         
1 1 1 1   -13 33 o 3.5681  0.9819 0.0085  0.1338  0.2232  0.1548  -0.6240 0.2658  4.5528  1.4834 2.5833  1.2868 1.969467       1.963781  
1 1 1 1   -12 0  o 61.607  1.8171 37.851  2.2327  39.791  3.3105  36.233  3.0238  63.048  2.6254 60.166  2.5129 2.881790       3.634181  
1 1 1 1   -12 1  o 158.973 4.6959 253.300 14.888  266.193 22.083  242.558 20.157  162.646 6.7887 155.299 6.4899 7.346573       9.391723  
1 1 1 1   -12 2  o 169.273 5.0470 287.890 17.067  299.921 24.873  277.185 23.461  172.598 7.2055 165.948 7.0689 6.649796       10.09395  
1 1 1 1   -12 3  o 200.056 5.9336 403.303 23.711  393.105 32.580  414.788 34.575  197.400 8.2523 202.711 8.5281 -5.310883      11.86714  
1 1 1 1   -12 4  o 99.320  2.9289 98.789  5.8145  101.003 8.4010  96.754  8.0557  100.384 4.1844 98.255  4.0994 2.129646       5.857839  
1 1 1 1   -12 5  o 147.247 4.3417 217.668 12.773  223.875 18.569  212.092 17.599  149.226 6.2217 145.266 6.0574 3.959930       8.683376  
1 1 1 1   -12 6  o 83.213  2.4602 68.831  4.0697  74.116  6.1791  64.782  5.4084  86.008  3.5922 80.419  3.3626 5.588600       4.920482  
1 1 1 1   -12 7  o 76.039  2.2386 57.915  3.4044  57.695  4.8005  58.138  4.8286  75.894  3.1627 76.184  3.1691 -0.2899933     4.477216  
1 1 1 1   -12 8  o 86.111  2.5395 74.261  4.3704  76.259  6.3286  72.439  6.0427  87.215  3.6282 85.007  3.5542 2.207825       5.079004  
1 1 1 1   -12 9  o 74.042  3.0827 0.0000  0.0000  ?       ?       54.938  4.5650  ?       ?      74.042  3.0827 ?              ?         
1 1 1 1   -12 10 o 61.787  1.8200 38.237  2.2489  38.062  3.1619  38.416  3.1992  61.644  2.5646 61.930  2.5829 -0.2853317     3.639920  
1 1 1 1   -12 12 o 66.300  2.3721 44.717  3.0329  46.501  3.8561  41.824  4.9109  68.095  2.8314 64.505  3.8066 3.589760       4.744184  
1 1 1 1   -12 13 o 48.620  1.4345 23.640  1.3933  24.420  2.0307  22.946  1.9152  49.375  2.0564 47.864  2.0007 1.511196       2.869023  
1 1 1 1   -12 14 o 29.908  0.9018 8.8812  0.5365  9.6257  0.8113  8.3023  0.7153  31.013  1.3080 28.803  1.2417 2.209496       1.803538  
1 1 1 1   -12 15 o 69.626  2.0609 48.415  2.8566  51.537  4.2957  45.940  3.8248  71.617  2.9991 67.634  2.8276 3.982407       4.121888  
1 1 1 1   -12 16 o 40.631  1.2062 16.527  0.9797  16.877  1.4124  16.202  1.3601  41.046  1.7205 40.217  1.6909 0.8283844      2.412321  
1 1 1 1   -12 17 o 53.173  1.5765 28.342  1.6756  28.837  2.4175  27.885  2.3247  53.617  2.2544 52.729  2.2043 0.8881645      3.152991  
1 1 1 1   -12 18 o 63.544  1.8811 40.452  2.3827  42.681  3.5490  38.623  3.2150  65.121  2.7249 61.967  2.5942 3.154278       3.762294  
1 1 1 1   -12 19 o 29.940  1.3315 8.9604  0.7945  9.4313  1.1852  8.5761  1.0706  30.648  1.9335 29.231  1.8313 1.416370       2.663094  
1 1 1 1   -12 20 o 84.252  3.6550 73.601  6.1298  78.460  9.2216  69.755  8.2050  86.624  5.3228 81.881  5.0103 4.742966       7.309943  
1 1 1 1   -12 21 o 3.7031  1.2793 -0.7736 0.2992  -0.7288 0.4712  -0.8039 0.3873  4.0433  1.9502 3.3629  1.6562 0.6804461      2.558543  
1 1 1 1   -12 22 f 33.548  1.2868 11.225  0.7967  11.010  0.9534  11.723  1.4506  33.082  1.4410 34.014  2.1323 -0.9321213     2.573586  
1 1 1 1   -12 23 o 27.933  0.8923 7.7532  0.4931  8.4944  0.7675  7.2322  0.6435  29.047  1.3212 26.818  1.1998 2.229130       1.784681  
1 1 1 1   -12 24 o 16.195  0.9071 2.6332  0.2938  2.6332  0.2938  ?       ?       16.195  0.9071 ?       ?      ?              ?         
1 1 1 1   -12 26 o 4.7699  1.0801 0.2387  0.1007  0.2387  0.1007  ?       ?       4.7699  1.0801 ?       ?      ?              ?         
1 1 1 1   -12 29 o 9.4935  0.7879 0.9103  0.1496  0.9103  0.1496  ?       ?       9.4935  0.7879 ?       ?      ?              ?         
1 1 1 1   -12 30 o 4.0562  1.6214 0.0000  0.0000  ?       ?       0.1038  0.1985  ?       ?      4.0562  1.6214 ?              ?         
1 1 1 1   -12 31 o 3.6264  0.9380 0.0926  0.1072  0.2095  0.1215  -0.3156 0.2271  4.4299  1.2925 2.8229  1.3596 1.607030       1.875922  
1 1 1 1   -12 32 f 3.5540  0.9050 0.0468  0.1174  0.2373  0.1299  -0.8028 0.2743  4.6666  1.3280 2.4413  1.2300 2.225285       1.810100  
1 1 1 1   -12 33 o 7.1608  1.0002 0.7117  0.1497  1.0493  0.1859  0.0878  0.2527  10.080  0.9220 4.2419  1.7752 5.837799       2.000398  
1 1 1 1   -12 34 o 4.4006  1.2012 0.1350  0.1288  0.0918  0.1460  0.2867  0.2737  3.5510  1.3997 5.2502  1.9525 -1.699156      2.402351  
1 1 1 1   -11 0  o 180.111 7.5449 326.331 27.178  326.331 27.178  ?       ?       180.111 7.5449 ?       ?      ?              ?         
1 1 1 1   -11 1  o 129.261 3.8324 166.409 9.8599  179.103 14.858  156.420 13.180  133.626 5.5596 124.897 5.2764 8.729248       7.664814  
1 1 1 1   -11 2  o 288.544 8.5808 844.136 49.514  851.476 70.629  837.042 69.434  289.760 12.187 287.328 12.083 2.432129       17.16170  
1 1 1 1   -11 3  o 195.614 5.7705 384.497 22.550  373.824 31.007  396.479 32.853  192.755 8.0432 198.474 8.2764 -5.719269      11.54091  
1 1 1 1   -11 4  o 91.004  2.6769 82.717  4.8622  79.745  6.6255  86.184  7.1579  89.240  3.7121 92.768  3.8579 -3.527847      5.353843  
1 1 1 1   -11 5  o 50.146  1.4974 25.062  1.4976  23.956  2.0280  26.389  2.2210  48.934  2.0722 51.358  2.1623 -2.423744      2.994882  
1 1 1 1   -11 6  o 116.273 3.4294 135.456 7.9710  138.387 11.492  132.738 11.065  117.482 4.8910 115.064 4.8084 2.417526       6.858746  
1 1 1 1   -11 7  o 181.730 5.3633 332.444 19.488  337.217 27.958  327.934 27.179  182.989 7.6393 180.471 7.5301 2.518265       10.72665  
1 1 1 1   -11 8  o 119.472 3.5206 143.206 8.4113  142.124 11.793  144.327 12.000  119.015 4.9546 119.930 5.0030 -0.9146805     7.041162  
1 1 1 1   -11 9  o 169.552 7.0903 0.0000  0.0000  ?       ?       289.874 24.043  ?       ?      169.552 7.0903 ?              ?         
1 1 1 1   -11 10 o 115.807 3.4217 134.556 7.9170  130.675 10.899  138.893 11.520  114.049 4.7781 117.566 4.8992 -3.517433      6.843470  
1 1 1 1   -11 11 o 111.099 3.2758 123.971 7.2746  126.565 10.503  121.579 10.085  112.210 4.6801 109.989 4.5847 2.220810       6.551555  
1 1 1 1   -11 13 o 76.759  2.2662 58.793  3.4635  62.631  5.2038  55.740  4.6407  78.988  3.2941 74.531  3.1133 4.456650       4.532463  
1 1 1 1   -11 14 o 101.790 3.0097 104.138 6.1160  108.221 8.9817  100.608 8.3514  103.633 4.3334 99.948  4.1779 3.685028       6.019366  
1 1 1 1   -11 15 o 80.007  2.3639 64.364  3.7826  64.283  5.3487  64.446  5.3500  79.957  3.3448 80.058  3.3413 -0.1012573     4.727765  
1 1 1 1   -11 16 o 61.145  1.8040 37.485  2.2044  38.435  3.1924  36.620  3.0477  61.882  2.5794 60.408  2.5226 1.474072       3.607912  
1 1 1 1   -11 17 o 113.484 3.3741 130.514 7.6582  130.734 10.845  130.295 10.816  113.579 4.7740 113.390 4.7695 0.1894836      6.748296  
1 1 1 1   -11 18 o 41.837  1.2450 17.532  1.0413  17.860  1.5002  17.227  1.4465  42.214  1.7769 41.460  1.7444 0.7535172      2.490087  
1 1 1 1   -11 19 o 32.953  0.9995 10.843  0.6569  11.362  0.9736  10.409  0.8901  33.673  1.4457 32.233  1.3807 1.439484       1.999032  
1 1 1 1   -11 20 o 51.850  1.5455 27.048  1.6026  27.290  2.2858  26.814  2.2474  52.077  2.1946 51.623  2.1767 0.4534645      3.091044  
1 1 1 1   -11 21 o 37.987  1.1487 14.369  0.8664  15.570  1.3248  13.471  1.1452  39.355  1.6831 36.619  1.5637 2.736652       2.297408  
1 1 1 1   -11 22 o 45.484  1.3730 20.840  1.2462  21.697  1.8376  20.111  1.6957  46.337  1.9829 44.631  1.8997 1.706371       2.746034  
1 1 1 1   -11 23 o 34.666  1.3672 12.407  0.8941  11.440  1.5111  12.928  1.1091  33.527  2.2536 35.806  1.5489 -2.278297      2.734490  
1 1 1 1   -11 24 o 8.8850  1.3805 0.6185  0.3990  -1.5878 0.6606  1.8855  0.5006  4.1474  2.0607 13.623  1.8374 -9.475267      2.760941  
1 1 1 1   -11 25 o 11.783  2.1880 0.0000  0.0000  ?       ?       1.4724  0.4963  ?       ?      11.783  2.1880 ?              ?         
1 1 1 1   -11 26 o 22.457  1.0815 5.3172  0.4672  6.5035  0.6349  3.9161  0.6900  25.352  1.2522 19.561  1.7636 5.791550       2.162950  
1 1 1 1   -11 28 o 6.5214  0.9044 0.5472  0.1066  0.7076  0.1290  0.2012  0.1895  8.3811  0.7697 4.6617  1.6369 3.719441       1.808840  
1 1 1 1   -11 30 o 10.138  0.8323 1.0899  0.1486  1.7205  0.2211  0.5706  0.2006  13.007  0.8500 7.2692  1.4311 5.737345       1.664501  
1 1 1 1   -11 31 o 7.8886  0.8439 0.6345  0.1331  0.6345  0.1331  ?       ?       7.8886  0.8439 ?       ?      ?              ?         
1 1 1 1   -11 32 o 6.3684  1.0074 0.4194  0.1283  0.4194  0.1283  ?       ?       6.3684  1.0074 ?       ?      ?              ?         
1 1 1 1   -11 33 o 5.6781  1.0640 0.2774  0.1165  0.1635  0.1350  0.6102  0.2307  4.0220  1.3844 7.3341  1.6161 -3.312169      2.127944  
1 1 1 1   -11 34 o 9.8569  0.8390 1.0744  0.1437  1.1323  0.1695  0.9263  0.2711  10.499  0.8071 9.2151  1.4712 1.283483       1.678071  
1 1 1 1   -10 0  o 89.731  2.6538 80.243  4.7480  84.986  7.0578  76.322  6.4172  92.141  3.8299 87.321  3.6745 4.819702       5.307518  
1 1 1 1   -10 1  o 252.381 7.4572 641.588 37.640  639.073 52.999  644.148 53.466  251.887 10.520 252.876 10.572 -0.9892120     14.91446  
1 1 1 1   -10 2  o 243.341 7.2010 595.737 35.031  607.298 50.436  584.963 48.693  245.607 10.268 241.074 10.099 4.532455       14.40199  
1 1 1 1   -10 3  o 332.366 9.8713 1118.50 65.617  1121.26 93.063  1115.78 92.532  332.766 13.983 331.966 13.937 0.8004761      19.74265  
1 1 1 1   -10 4  o 107.483 3.1783 115.585 6.8284  118.421 9.8641  112.975 9.4621  108.747 4.5353 106.219 4.4540 2.527405       6.356694  
1 1 1 1   -10 5  o 294.799 8.7475 878.580 51.575  880.533 73.049  876.640 72.827  295.124 12.376 294.474 12.366 0.6506348      17.49503  
1 1 1 1   -10 6  o 426.943 12.853 1871.09 109.747 1877.34 155.739 1864.93 154.679 427.631 18.209 426.256 18.144 1.375702       25.70575  
1 1 1 1   -10 7  o 177.176 5.2269 315.514 18.522  316.190 26.226  314.842 26.161  177.365 7.3932 176.987 7.3907 0.3782501      10.45384  
1 1 1 1   -10 8  o 161.648 4.7655 262.487 15.402  258.776 21.464  266.427 22.113  160.476 6.6877 162.819 6.7908 -2.342758      9.531030  
1 1 1 1   -10 10 o 177.198 5.2469 316.428 18.584  310.572 25.767  322.777 26.830  175.506 7.3407 178.890 7.4989 -3.383362      10.49379  
1 1 1 1   -10 11 o 167.299 4.9567 282.604 16.585  282.643 23.446  282.566 23.464  167.311 7.0067 167.287 7.0131 0.2432251E-01  9.913488  
1 1 1 1   -10 12 o 46.975  1.9551 22.087  1.8368  22.087  1.8368  ?       ?       46.975  1.9551 ?       ?      ?              ?         
1 1 1 1   -10 13 o 46.421  1.3679 21.572  1.2700  21.703  1.8060  21.443  1.7862  46.561  1.9394 46.281  1.9297 0.2793007      2.735890  
1 1 1 1   -10 14 o 51.730  1.5283 26.799  1.5808  27.140  2.2635  26.474  2.2088  52.051  2.1743 51.410  2.1482 0.6412086      3.056511  
1 1 1 1   -10 15 o 99.559  2.9428 99.612  5.8477  103.751 8.6085  96.066  7.9683  101.460 4.2423 97.658  4.0797 3.801590       5.885670  
1 1 1 1   -10 16 o 86.297  2.5479 74.910  4.3945  76.655  6.3575  73.313  6.0812  87.252  3.6432 85.342  3.5628 1.910393       5.095715  
1 1 1 1   -10 17 o 82.756  2.4524 68.971  4.0590  69.269  5.7657  68.678  5.7152  82.932  3.4762 82.580  3.4604 0.3519440      4.904895  
1 1 1 1   -10 18 o 86.908  2.5731 76.126  4.4725  76.339  6.3445  75.916  6.3058  87.028  3.6451 86.789  3.6328 0.2393875      5.146298  
1 1 1 1   -10 19 o 7.1557  0.7392 0.5705  0.0931  0.6878  0.1181  0.3772  0.1515  8.2915  0.7120 6.0200  1.2957 2.271502       1.478447  
1 1 1 1   -10 20 o 26.367  0.8470 6.9584  0.4459  7.0481  0.6523  6.8798  0.6109  26.525  1.2295 26.209  1.1654 0.3162270      1.694052  
1 1 1 1   -10 21 o 27.114  0.8653 7.3693  0.4689  7.4014  0.6757  7.3395  0.6513  27.169  1.2435 27.058  1.2035 0.1114960      1.730558  
1 1 1 1   -10 22 f 42.304  1.2794 17.717  1.0669  19.892  1.6896  16.274  1.3760  44.408  1.9024 40.200  1.7114 4.207516       2.558863  
1 1 1 1   -10 23 o 18.993  0.7131 3.5101  0.2661  4.2213  0.4283  3.0630  0.3396  20.510  1.0440 17.475  0.9716 3.035040       1.426188  
1 1 1 1   -10 24 o 26.134  0.8589 6.7026  0.4391  7.6837  0.7157  6.1106  0.5560  27.617  1.2958 24.651  1.1277 2.966677       1.717839  
1 1 1 1   -10 25 o 20.601  1.0002 0.0000  0.0000  ?       ?       4.2681  0.4121  ?       ?      20.601  1.0002 ?              ?         
1 1 1 1   -10 26 o 15.067  1.3646 2.1872  0.2563  2.5180  0.7968  2.1490  0.2706  15.517  2.5674 14.616  0.9258 0.9014006      2.729210  
1 1 1 1   -10 27 f 16.834  2.5305 2.9899  0.8520  2.9899  0.8520  ?       ?       16.834  2.5305 ?       ?      ?              ?         
1 1 1 1   -10 28 o 11.804  2.5802 0.0000  0.0000  ?       ?       1.5506  0.5923  ?       ?      11.804  2.5802 ?              ?         
1 1 1 1   -10 29 f 6.0992  1.9151 -0.1745 0.4962  -1.0480 0.8552  0.2687  0.6092  5.4518  2.6290 6.7467  2.7856 -1.294874      3.830256  
1 1 1 1   -10 30 o 8.8626  2.9126 0.0000  0.0000  ?       ?       0.9391  0.5969  ?       ?      8.8626  2.9126 ?              ?         
1 1 1 1   -10 31 o 2.3226  1.0559 -0.0596 0.1073  -0.0596 0.1073  ?       ?       2.3226  1.0559 ?       ?      ?              ?         
1 1 1 1   -10 32 o 3.0296  0.9602 -0.1064 0.1010  -0.1624 0.1145  0.0900  0.2142  2.0142  0.9690 4.0449  1.6580 -2.030608      1.920362  
1 1 1 1   -10 33 o 7.0420  0.9030 0.4572  0.1078  0.3879  0.1218  0.7070  0.2313  6.1140  0.9964 7.9700  1.5062 -1.856004      1.806005  
1 1 1 1   -10 34 o 7.6734  0.8965 0.7223  0.1541  1.4659  0.2161  -0.0475 0.2199  11.892  0.9088 3.4553  1.5457 8.436321       1.793034  
1 1 1 1   -9  0  o 342.133 10.170 1182.55 69.510  1221.85 101.320 1147.60 95.538  347.439 14.581 336.827 14.182 10.61243       20.34050  
1 1 1 1   -9  1  o 253.289 7.4857 644.934 37.885  663.667 55.039  628.067 52.227  256.759 10.718 249.819 10.453 6.940811       14.97132  
1 1 1 1   -9  2  o 415.858 17.898 1793.61 148.800 1763.63 206.860 1825.76 214.201 412.397 25.080 419.319 25.542 -6.922638      35.79649  
1 1 1 1   -9  3  o 324.654 13.762 1076.35 89.297  1102.07 129.247 1052.85 123.519 328.281 19.685 321.027 19.238 7.253967       27.52485  
1 1 1 1   -9  4  o 368.915 15.732 1396.34 115.857 1348.14 158.130 1452.21 170.232 362.249 21.826 375.582 22.662 -13.33252      31.46370  
1 1 1 1   -9  5  o 245.551 10.308 607.622 50.448  641.394 75.209  579.998 68.020  251.651 14.943 239.450 14.203 12.20114       20.61625  
1 1 1 1   -9  6  o 342.548 14.575 1201.13 99.702  1243.26 145.867 1164.19 136.589 348.030 20.956 337.065 20.261 10.96536       29.14932  
1 1 1 1   -9  7  o 133.015 5.5483 173.673 14.498  198.630 23.292  157.888 18.524  140.609 8.2825 125.421 7.3846 15.18777       11.09650  
1 1 1 1   -9  8  o 238.039 10.051 568.237 47.331  526.266 61.719  628.163 73.748  227.689 13.553 248.388 14.845 -20.69888      20.10167  
1 1 1 1   -9  9  o 198.827 8.3629 400.779 33.241  407.668 47.859  394.357 46.205  200.450 11.938 197.203 11.715 3.247437       16.72574  
1 1 1 1   -9  10 o 130.707 5.4612 172.075 14.276  173.136 20.307  171.038 20.073  131.102 7.7446 130.311 7.7019 0.7914124      10.92238  
1 1 1 1   -9  11 o 113.987 4.7618 130.736 10.848  133.684 15.692  128.037 15.014  115.208 6.8103 112.767 6.6572 2.441864       9.523574  
1 1 1 1   -9  12 o 68.204  2.8448 46.449  3.8659  49.157  5.7774  44.252  5.2021  69.990  4.1273 66.418  3.9162 3.572212       5.689610  
1 1 1 1   -9  13 o 70.400  2.0718 49.578  2.9130  51.259  4.2583  48.100  3.9936  71.516  2.9771 69.283  2.8821 2.233627       4.143675  
1 1 1 1   -9  14 o 33.055  1.0039 10.835  0.6591  11.746  1.0061  10.150  0.8724  34.260  1.4683 31.849  1.3695 2.410898       2.007825  
1 1 1 1   -9  15 o 134.804 4.0043 183.807 10.787  188.457 15.638  179.586 14.899  136.408 5.7322 133.200 5.5927 3.208603       8.008500  
1 1 1 1   -9  16 o 51.245  1.5235 26.211  1.5564  27.624  2.3156  25.046  2.1021  52.497  2.2055 49.993  2.1024 2.504150       3.046991  
1 1 1 1   -9  17 o 100.291 2.9746 101.558 5.9658  102.430 8.5160  100.718 8.3599  100.709 4.2280 99.874  4.1852 0.8349838      5.949172  
1 1 1 1   -9  18 o 64.559  1.9107 41.851  2.4668  41.547  3.4581  42.166  3.5199  64.322  2.6881 64.796  2.7162 -0.4741898     3.821449  
1 1 1 1   -9  19 o 38.022  1.1481 14.480  0.8725  14.661  1.2586  14.312  1.2107  38.250  1.6452 37.793  1.6018 0.4570503      2.296160  
1 1 1 1   -9  20 o 34.549  1.0645 11.961  0.7354  11.647  1.0317  12.286  1.0486  34.087  1.5133 35.011  1.4975 -0.9236259     2.129002  
1 1 1 1   -9  21 o 61.719  1.8480 38.468  2.2801  37.588  3.1670  39.415  3.2853  60.990  2.5963 62.447  2.6305 -1.456348      3.695982  
1 1 1 1   -9  22 o 49.482  1.4895 24.720  1.4740  24.584  2.0863  24.856  2.0829  49.344  2.1141 49.620  2.0988 -0.2758560     2.978989  
1 1 1 1   -9  23 o 17.761  0.7055 3.0211  0.2418  3.7096  0.4129  2.6617  0.2983  19.228  1.0738 16.294  0.9154 2.933153       1.410963  
1 1 1 1   -9  25 o 28.946  1.1178 7.9333  0.5793  9.7540  1.1497  7.3139  0.6706  30.956  1.8569 26.936  1.2448 4.019800       2.235552  
1 1 1 1   -9  26 o 22.864  1.1014 0.0000  0.0000  ?       ?       5.2701  0.5036  ?       ?      22.864  1.1014 ?              ?         
1 1 1 1   -9  27 o 29.719  1.3534 0.0000  0.0000  ?       ?       8.9634  0.8045  ?       ?      29.719  1.3534 ?              ?         
1 1 1 1   -9  28 o 16.957  0.9488 0.0000  0.0000  ?       ?       2.9037  0.3218  ?       ?      16.957  0.9488 ?              ?         
1 1 1 1   -9  29 f 2.1502  0.7249 -0.1190 0.0772  -0.0819 0.0892  -0.2296 0.1540  1.9796  0.9228 2.3207  1.1183 -0.3411421     1.449851  
1 1 1 1   -9  30 o 17.799  3.3281 3.9145  1.1408  3.9145  1.1408  ?       ?       17.799  3.3281 ?       ?      ?              ?         
1 1 1 1   -9  31 o 9.1380  2.2441 1.1205  0.4962  1.0198  0.8560  1.1715  0.6089  8.7885  3.4065 9.4875  2.9223 -0.6990299     4.488240  
1 1 1 1   -9  32 o 5.3775  1.3224 0.2904  0.2209  0.5221  0.2417  -0.8810 0.5435  6.7566  1.7683 3.9985  1.9669 2.758113       2.644860  
1 1 1 1   -9  33 o 4.6453  1.3122 0.0389  0.2419  0.3803  0.2650  -1.6652 0.5921  5.7939  1.9408 3.4968  1.7665 2.297119       2.624396  
1 1 1 1   -9  34 o 8.5580  2.9780 0.0000  0.0000  ?       ?       1.1021  0.6260  ?       ?      8.5580  2.9780 ?              ?         
1 1 1 1   -8  0  o 71.095  2.0966 50.308  2.9692  53.506  4.4471  47.736  3.9884  73.121  3.0409 69.068  2.8873 4.052383       4.193278  
1 1 1 1   -8  1  o 228.658 6.7632 526.967 30.927  530.323 44.043  523.703 43.438  229.369 9.6010 227.947 9.5282 1.422516       13.52648  
1 1 1 1   -8  2  o 50.389  1.4924 25.401  1.5040  25.447  2.1306  25.355  2.1234  50.435  2.1122 50.344  2.1089 0.9119034E-01  2.984801  
1 1 1 1   -8  3  o 167.277 4.9284 280.962 16.488  280.680 23.289  281.246 23.347  167.193 6.9646 167.360 6.9750 -0.1674042     9.856789  
1 1 1 1   -8  4  o 346.293 10.316 1218.32 71.438  1229.12 101.890 1207.88 100.189 347.779 14.649 344.807 14.528 2.972382       20.63140  
1 1 1 1   -8  5  o 246.322 7.2753 610.961 35.840  614.177 50.961  607.815 50.414  246.959 10.318 245.686 10.260 1.272873       14.55064  
1 1 1 1   -8  6  o 194.022 5.7157 377.856 22.177  380.877 31.624  374.933 31.110  194.782 8.1177 193.262 8.0485 1.519440       11.43135  
1 1 1 1   -8  7  f 117.044 4.8659 137.179 11.390  137.179 11.390  ?       ?       117.044 4.8659 ?       ?      ?              ?         
1 1 1 1   -8  8  o 320.828 9.5423 1034.45 60.906  978.920 81.270  1105.61 91.990  311.188 13.058 330.469 13.918 -19.28171      19.08466  
1 1 1 1   -8  9  o 367.938 10.996 1377.65 80.811  1423.29 118.018 1337.37 110.884 373.554 15.797 362.322 15.302 11.23257       21.99277  
1 1 1 1   -8  10 o 138.169 4.0696 191.562 11.246  191.823 15.939  191.304 15.869  138.262 5.7639 138.076 5.7466 0.1854858      8.139143  
1 1 1 1   -8  11 o 81.422  2.3934 66.376  3.8967  67.196  5.5793  65.595  5.4446  81.913  3.4056 80.932  3.3637 0.9805069      4.786734  
1 1 1 1   -8  12 o 133.785 3.9470 179.923 10.560  181.052 15.035  178.825 14.836  134.196 5.6017 133.373 5.5619 0.8229065      7.893955  
1 1 1 1   -8  13 o 94.544  2.7866 89.698  5.2690  89.581  7.4444  89.817  7.4587  94.482  3.9396 94.606  3.9420 -0.1241837     5.573116  
1 1 1 1   -8  14 o 11.683  0.6055 1.3627  0.1407  1.5652  0.2040  1.1787  0.1944  12.509  0.8152 10.856  0.8955 1.653848       1.211018  
1 1 1 1   -8  15 o 73.385  3.0719 53.907  4.4879  57.443  6.7480  51.102  6.0097  75.516  4.4679 71.254  4.2171 4.261917       6.143787  
1 1 1 1   -8  16 o 42.005  1.7516 17.691  1.4715  17.588  2.0670  17.798  2.0952  41.881  2.4677 42.129  2.4867 -0.2481232     3.503284  
1 1 1 1   -8  17 o 97.443  2.8855 95.789  5.6233  96.268  7.9957  95.320  7.9101  97.682  4.0927 97.205  4.0688 0.4771347      5.771097  
1 1 1 1   -8  18 o 48.060  1.4320 23.122  1.3748  23.780  2.0035  22.537  1.8899  48.703  2.0569 47.417  1.9929 1.286507       2.863999  
1 1 1 1   -8  19 o 99.821  2.9674 100.787 5.9214  102.672 8.5327  99.036  8.2241  100.709 4.2363 98.932  4.1564 1.776779       5.934834  
1 1 1 1   -8  20 o 30.887  0.9614 9.4965  0.5906  10.116  0.8931  9.0146  0.7874  31.775  1.4053 29.999  1.3123 1.776543       1.922753  
1 1 1 1   -8  21 o 7.4846  0.6934 0.5606  0.1038  0.5606  0.1038  ?       ?       7.4846  0.6934 ?       ?      ?              ?         
1 1 1 1   -8  22 o 43.947  1.3457 19.456  1.1825  19.350  1.6894  19.558  1.6558  43.826  1.9274 44.068  1.8786 -0.2426834     2.691458  
1 1 1 1   -8  23 o 12.567  0.6020 1.5045  0.1475  2.0267  0.2414  1.1933  0.1864  14.222  0.8489 10.913  0.8538 3.308837       1.203987  
1 1 1 1   -8  24 o 20.085  0.7356 3.9759  0.2901  4.4383  0.4654  3.6820  0.3710  21.017  1.1073 19.153  0.9686 1.863617       1.471121  
1 1 1 1   -8  25 o 18.004  0.7127 3.0868  0.2492  4.0408  0.4176  2.5591  0.3106  20.048  1.0415 15.960  0.9730 4.088336       1.425311  
1 1 1 1   -8  26 o 22.552  0.8298 4.8148  0.3593  6.3150  0.6248  4.0733  0.4392  25.001  1.2495 20.103  1.0924 4.897579       1.659695  
1 1 1 1   -8  27 o 20.110  1.0529 0.0000  0.0000  ?       ?       4.0796  0.4235  ?       ?      20.110  1.0529 ?              ?         
1 1 1 1   -8  28 o 9.5898  0.5965 0.9360  0.1115  0.9725  0.1441  0.8816  0.1760  9.8337  0.7325 9.3458  0.9417 0.4878502      1.193089  
1 1 1 1   -8  29 o 14.808  0.9325 0.0000  0.0000  ?       ?       2.2223  0.2762  ?       ?      14.808  0.9325 ?              ?         
1 1 1 1   -8  31 o 6.2454  1.5352 0.0000  0.0000  ?       ?       0.4326  0.1907  ?       ?      6.2454  1.5352 ?              ?         
1 1 1 1   -8  32 o 5.3204  1.0210 0.3017  0.1048  0.3017  0.1048  ?       ?       5.3204  1.0210 ?       ?      ?              ?         
1 1 1 1   -8  33 o 2.8765  1.1809 0.0363  0.1088  0.0363  0.1088  ?       ?       2.8765  1.1809 ?       ?      ?              ?         
1 1 1 1   -8  34 o 6.8969  1.1773 0.7853  0.1592  0.8899  0.1657  -0.4735 0.5749  9.2621  0.8946 4.5317  2.1779 4.730427       2.354515  
1 1 1 1   -7  0  o 59.721  2.4946 35.698  2.9796  35.698  2.9796  ?       ?       59.721  2.4946 ?       ?      ?              ?         
1 1 1 1   -7  1  o 69.182  2.0350 47.841  2.8121  49.431  4.1031  46.433  3.8617  70.263  2.9198 68.101  2.8353 2.161720       4.069908  
1 1 1 1   -7  2  o 109.836 3.2352 121.012 7.1068  120.767 10.026  121.260 10.076  109.724 4.5686 109.947 4.5820 -0.2225647     6.470470  
1 1 1 1   -7  3  o 47.303  1.3942 22.384  1.3188  22.658  1.8838  22.120  1.8469  47.587  1.9793 47.019  1.9640 0.5683098      2.788326  
1 1 1 1   -7  4  o 157.581 4.6526 249.658 14.659  246.368 20.445  253.138 21.030  156.520 6.5310 158.643 6.6282 -2.122559      9.305228  
1 1 1 1   -7  5  o 128.829 3.7910 166.347 9.7622  163.062 13.535  169.909 14.094  127.508 5.3075 130.150 5.4144 -2.641838      7.581916  
1 1 1 1   -7  6  o 316.976 9.4275 1017.10 59.698  989.173 82.103  1048.43 86.958  312.428 13.140 321.524 13.523 -9.096100      18.85502  
1 1 1 1   -7  7  f 226.511 6.6803 515.895 30.263  513.971 42.655  517.844 42.942  226.088 9.4333 226.934 9.4614 -0.8465271     13.36056  
1 1 1 1   -7  8  o 406.581 12.141 1680.81 98.720  1667.26 138.632 1694.74 140.611 404.940 17.118 408.223 17.222 -3.282288      24.28213  
1 1 1 1   -7  9  f 224.526 6.6280 506.876 29.758  513.314 42.578  500.728 41.606  225.912 9.4235 223.139 9.3230 2.773026       13.25596  
1 1 1 1   -7  10 o 67.519  1.9837 45.617  2.6787  45.395  3.7731  45.843  3.8035  67.353  2.8010 67.684  2.8098 -0.3311386     3.967391  
1 1 1 1   -7  11 o 97.756  2.8747 95.694  5.6182  94.168  7.8154  97.325  8.0819  96.952  4.0306 98.561  4.1000 -1.608902      5.749383  
1 1 1 1   -7  12 o 179.318 5.3287 324.122 19.106  327.103 27.378  321.293 26.675  180.109 7.6004 178.527 7.4707 1.581558       10.65733  
1 1 1 1   -7  13 o 77.196  2.2714 59.698  3.5060  60.504  5.0277  58.935  4.8915  77.702  3.2352 76.690  3.1892 1.012161       4.542832  
1 1 1 1   -7  14 o 73.671  2.1728 54.357  3.1992  55.559  4.6297  53.259  4.4260  74.447  3.1094 72.894  3.0359 1.552887       4.345685  
1 1 1 1   -7  15 o 26.554  0.8228 6.8650  0.4281  7.9903  0.6951  6.1773  0.5434  28.260  1.2299 24.849  1.0934 3.410650       1.645607  
1 1 1 1   -7  16 o 100.078 2.9610 100.864 5.9256  101.984 8.4776  99.794  8.2859  100.617 4.2128 99.539  4.1621 1.077232       5.922088  
1 1 1 1   -7  17 o 93.025  3.3830 87.641  5.9434  87.817  7.2993  87.294  10.238  93.344  3.9099 92.706  5.5218 0.6379929      6.765904  
1 1 1 1   -7  18 f 145.322 6.3132 221.076 18.341  225.254 26.414  217.187 25.486  146.587 9.0097 144.057 8.8459 2.529434       12.62637  
1 1 1 1   -7  19 o 72.484  2.6433 52.426  3.5573  54.547  6.4018  51.479  4.2787  73.420  4.3598 71.549  2.9900 1.870743       5.286562  
1 1 1 1   -7  20 o 71.292  2.1206 51.229  3.0224  50.290  4.2034  52.234  4.3490  70.620  2.9761 71.964  3.0217 -1.343346      4.241188  
1 1 1 1   -7  21 o 22.688  0.8130 5.0677  0.3622  5.6092  0.5803  4.7220  0.4637  23.661  1.2262 21.714  1.0677 1.946802       1.625938  
1 1 1 1   -7  22 o 48.116  1.4525 23.291  1.3952  24.078  2.0485  22.610  1.9055  48.864  2.0961 47.367  2.0114 1.497169       2.905093  
1 1 1 1   -7  23 o 33.483  1.0571 11.242  0.7042  11.653  1.0586  10.915  0.9432  34.022  1.5557 32.944  1.4316 1.077435       2.114168  
1 1 1 1   -7  24 o 16.163  0.6343 2.6177  0.2049  2.6907  0.2964  2.5509  0.2836  16.378  0.9047 15.948  0.8891 0.4301929      1.268512  
1 1 1 1   -7  25 o 19.903  0.9830 0.0000  0.0000  ?       ?       3.9799  0.3913  ?       ?      19.903  0.9830 ?              ?         
1 1 1 1   -7  26 o 12.438  0.5777 1.5529  0.1437  1.6131  0.2060  1.4958  0.2005  12.673  0.8126 12.203  0.8214 0.4701166      1.155406  
1 1 1 1   -7  27 o 17.344  0.9491 0.0000  0.0000  ?       ?       3.0295  0.3292  ?       ?      17.344  0.9491 ?              ?         
1 1 1 1   -7  28 o 12.466  0.5524 1.5669  0.1358  1.9155  0.1964  1.2474  0.1881  13.804  0.7115 11.128  0.8451 2.676122       1.104740  
1 1 1 1   -7  29 o 13.666  0.5875 1.9121  0.1581  2.2345  0.2202  1.5687  0.2273  14.886  0.7395 12.445  0.9130 2.440365       1.174945  
1 1 1 1   -7  30 o 5.3230  0.7869 0.3874  0.0875  0.5426  0.1041  0.0145  0.1614  7.3318  0.7102 3.3142  1.4044 4.017541       1.573740  
1 1 1 1   -7  31 o 8.1827  0.7370 0.6803  0.1206  0.6803  0.1206  ?       ?       8.1827  0.7370 ?       ?      ?              ?         
1 1 1 1   -7  32 o 5.7683  0.6901 0.0010  0.0915  -0.2162 0.1009  1.0102  0.2174  1.6825  0.8294 9.8540  1.1031 -8.171549      1.380112  
1 1 1 1   -7  34 o 3.7657  1.3374 0.1397  0.1268  0.1397  0.1268  ?       ?       3.7657  1.3374 ?       ?      ?              ?         
1 1 1 1   -6  0  o 60.261  2.5048 36.339  3.0177  35.700  4.1969  37.023  4.3421  59.713  3.5142 60.809  3.5703 -1.095299      5.009657  
1 1 1 1   -6  1  o 166.724 6.9757 280.269 23.249  285.925 33.530  275.033 32.263  168.328 9.9597 165.119 9.7697 3.208984       13.95144  
1 1 1 1   -6  2  o 183.316 7.6850 339.697 28.171  336.107 39.411  343.448 40.283  182.337 10.807 184.295 10.929 -1.958099      15.37007  
1 1 1 1   -6  3  o 122.518 4.4115 151.803 10.323  146.996 17.257  154.482 12.881  120.920 7.1358 124.116 5.1892 -3.195839      8.823084  
1 1 1 1   -6  4  o 52.660  1.5549 27.568  1.6299  26.009  2.1802  29.544  2.4540  50.984  2.1381 54.337  2.2582 -3.352776      3.109778  
1 1 1 1   -6  5  o 122.101 5.1137 149.663 12.488  149.663 12.488  ?       ?       122.101 5.1137 ?       ?      ?              ?         
1 1 1 1   -6  6  o 221.152 6.5523 494.021 28.976  499.545 41.447  488.740 40.526  222.348 9.3202 219.957 9.2122 2.391586       13.10462  
1 1 1 1   -6  7  o 76.964  4.5159 59.331  6.9513  59.331  6.9513  ?       ?       76.964  4.5159 ?       ?      ?              ?         
1 1 1 1   -6  8  o 133.918 5.5728 179.865 14.916  176.121 20.654  183.947 21.565  132.468 7.7958 135.368 7.9655 -2.900146      11.14552  
1 1 1 1   -6  9  o 285.401 12.047 827.229 68.692  805.817 94.555  851.158 99.961  281.563 16.791 289.238 17.280 -7.674805      24.09441  
1 1 1 1   -6  10 o 71.044  2.9497 50.503  4.1890  51.521  6.0420  49.561  5.8129  71.732  4.2115 70.356  4.1311 1.376297       5.899369  
1 1 1 1   -6  11 o 142.824 5.9658 204.615 16.987  195.645 22.945  215.492 25.269  139.399 8.2300 146.249 8.6389 -6.849396      11.93159  
1 1 1 1   -6  12 o 81.797  2.4092 66.750  3.9296  70.220  5.8348  63.869  5.3158  83.732  3.4842 79.861  3.3282 3.870483       4.818362  
1 1 1 1   -6  13 o 31.786  0.9568 10.106  0.6082  10.010  0.8547  10.204  0.8657  31.634  1.3510 31.938  1.3553 -0.3047562     1.913639  
1 1 1 1   -6  14 o 92.241  2.7257 85.246  5.0225  82.680  6.9014  88.134  7.3230  90.772  3.8015 93.709  3.9073 -2.937210      5.451443  
1 1 1 1   -6  15 o 118.198 3.4955 140.788 8.2623  139.621 11.587  141.996 11.785  117.703 4.9222 118.692 4.9643 -0.9891586     6.990918  
1 1 1 1   -6  16 o 95.338  2.8194 91.445  5.3751  92.532  7.6868  90.404  7.5190  95.890  4.0082 94.787  3.9663 1.102844       5.638841  
1 1 1 1   -6  17 o 69.255  2.0513 48.159  2.8410  47.746  3.9860  48.585  4.0504  68.955  2.8903 69.555  2.9117 -0.6008682     4.102648  
1 1 1 1   -6  18 o 76.462  2.2723 58.786  3.4732  59.734  5.0051  57.906  4.8235  77.051  3.2479 75.873  3.1787 1.178360       4.544551  
1 1 1 1   -6  19 o 78.769  2.8526 63.069  4.2865  64.087  5.3413  61.227  7.1844  79.787  3.3472 77.752  4.6201 2.035057       5.705204  
1 1 1 1   -6  20 o 65.507  2.7547 43.442  3.6048  44.809  5.2546  42.227  4.9545  66.465  3.9529 64.548  3.8378 1.917007       5.509439  
1 1 1 1   -6  21 o 100.104 3.7293 103.411 7.0093  104.317 12.223  102.968 8.5560  99.854  6.1203 100.354 4.2629 -0.4999313     7.458602  
1 1 1 1   -6  22 o 26.857  1.2058 0.0000  0.0000  ?       ?       7.2325  0.6477  ?       ?      26.857  1.2058 ?              ?         
1 1 1 1   -6  23 o 47.788  1.4616 23.050  1.3951  21.987  1.9143  24.253  2.0374  46.621  2.0531 48.956  2.0809 -2.335011      2.923185  
1 1 1 1   -6  24 o 11.096  0.5640 1.2255  0.1247  1.3700  0.1852  1.1056  0.1687  11.691  0.7919 10.502  0.8033 1.188835       1.128007  
1 1 1 1   -6  25 o 36.386  1.1539 13.305  0.8325  14.188  1.2784  12.655  1.0970  37.404  1.7090 35.368  1.5508 2.035378       2.307723  
1 1 1 1   -6  26 o 35.407  1.0917 12.305  0.7558  14.806  1.2384  10.821  0.9541  38.148  1.6231 32.666  1.4604 5.482868       2.183398  
1 1 1 1   -6  27 o 26.253  0.8421 6.9148  0.4404  7.7387  0.6566  6.2410  0.5938  27.665  1.1867 24.842  1.1952 2.822815       1.684264  
1 1 1 1   -6  28 o 15.443  0.5836 2.4137  0.1792  2.6778  0.2514  2.1408  0.2555  16.314  0.7705 14.573  0.8767 1.740514       1.167180  
1 1 1 1   -6  29 o 5.6277  0.8198 0.3561  0.0820  0.3928  0.0973  0.2662  0.1524  6.2386  0.7802 5.0169  1.4421 1.221650       1.639620  
1 1 1 1   -6  30 o 4.5568  1.0653 0.2204  0.0954  0.2204  0.0954  ?       ?       4.5568  1.0653 ?       ?      ?              ?         
1 1 1 1   -6  31 o 9.1817  0.9901 0.0000  0.0000  ?       ?       0.8675  0.1818  ?       ?      9.1817  0.9901 ?              ?         
1 1 1 1   -6  32 o 9.4781  0.7049 0.9132  0.1336  0.9132  0.1336  ?       ?       9.4781  0.7049 ?       ?      ?              ?         
1 1 1 1   -6  33 o 10.468  0.8093 1.1325  0.1412  2.0957  0.2230  0.4873  0.1825  14.313  0.7789 6.6225  1.4188 7.690720       1.618530  
1 1 1 1   -6  34 o 12.895  0.9360 1.7273  0.2414  1.7273  0.2414  ?       ?       12.895  0.9360 ?       ?      ?              ?         
1 1 1 1   -5  0  o 280.361 8.2993 791.520 46.470  817.919 67.924  768.292 63.716  284.708 11.929 276.015 11.542 8.693604       16.59859  
1 1 1 1   -5  1  o 340.695 10.124 1174.39 68.931  1203.00 99.806  1148.30 95.315  344.609 14.481 336.781 14.151 7.828033       20.24720  
1 1 1 1   -5  2  o 121.870 3.5812 148.709 8.7260  146.642 12.161  150.902 12.528  120.999 5.0253 122.741 5.1035 -1.742111      7.162339  
1 1 1 1   -5  3  o 177.287 5.2200 315.279 18.499  309.186 25.678  321.853 26.675  175.513 7.3151 179.060 7.4486 -3.546951      10.43991  
1 1 1 1   -5  4  o 77.533  3.2180 60.165  4.9901  60.165  4.9901  ?       ?       77.533  3.2180 ?       ?      ?              ?         
1 1 1 1   -5  5  f 195.787 5.7854 386.194 22.654  385.069 31.926  387.335 32.150  195.503 8.1651 196.072 8.1985 -0.5683594     11.57080  
1 1 1 1   -5  6  o 114.649 3.3833 131.884 7.7577  132.668 11.012  131.112 10.931  114.987 4.7884 114.311 4.7811 0.6756592      6.766639  
1 1 1 1   -5  7  o 235.418 6.9850 560.101 32.884  555.463 46.064  564.920 46.959  234.438 9.8243 236.398 9.9321 -1.959991      13.97008  
1 1 1 1   -5  8  o 163.910 4.8280 268.685 15.788  281.186 23.338  258.138 21.437  167.402 6.9708 160.417 6.6818 6.985306       9.655958  
1 1 1 1   -5  9  o 213.570 6.2974 458.186 26.898  459.393 38.196  456.999 37.885  213.847 8.9306 213.294 8.8810 0.5525513      12.59477  
1 1 1 1   -5  10 o 397.601 11.875 1609.76 94.429  1599.26 132.699 1620.53 134.402 396.310 16.742 398.892 16.847 -2.581451      23.75094  
1 1 1 1   -5  11 o 273.948 8.1431 758.294 44.562  735.969 61.234  783.428 64.973  269.714 11.352 278.181 11.678 -8.466705      16.28625  
1 1 1 1   -5  12 o 170.048 7.1382 292.166 24.242  283.262 33.223  302.302 35.450  167.317 9.9283 172.780 10.259 -5.463470      14.27630  
1 1 1 1   -5  13 o 108.054 4.5166 117.035 9.7265  111.740 13.110  123.519 14.506  105.367 6.2213 110.742 6.5494 -5.375931      9.033230  
1 1 1 1   -5  14 o 91.067  3.2908 83.427  5.6571  83.592  6.9414  83.099  9.7621  91.277  3.8024 90.857  5.3722 0.4196701      6.581701  
1 1 1 1   -5  15 o 48.281  1.4398 23.324  1.3891  23.704  2.0124  22.979  1.9199  48.655  2.0681 47.907  2.0038 0.7483482      2.879569  
1 1 1 1   -5  16 o 71.684  2.1166 51.489  3.0309  53.005  4.4185  50.141  4.1654  72.675  3.0399 70.692  2.9461 1.983139       4.233279  
1 1 1 1   -5  17 o 75.992  2.2548 57.986  3.4249  56.580  4.7468  59.512  4.9466  75.035  3.1630 76.949  3.2142 -1.913338      4.509535  
1 1 1 1   -5  18 o 43.129  1.3030 18.490  1.1159  19.832  1.7038  17.481  1.4768  44.486  1.9150 41.773  1.7676 2.712715       2.606078  
1 1 1 1   -5  19 o 79.390  2.3538 63.430  3.7369  64.020  5.3379  62.863  5.2333  79.749  3.3467 79.031  3.3109 0.7188416      4.707678  
1 1 1 1   -5  20 o 80.316  2.9432 65.464  4.4565  65.360  5.4596  65.672  7.7145  80.428  3.3941 80.204  4.8093 0.2238464      5.886390  
1 1 1 1   -5  21 f 44.539  1.8697 19.994  1.6647  20.387  2.3986  19.629  2.3122  44.958  2.6676 44.120  2.6204 0.8374329      3.739319  
1 1 1 1   -5  22 o 55.072  2.0540 29.643  2.0364  33.514  3.9363  28.229  2.3795  57.263  3.4370 52.882  2.2498 4.381557       4.107914  
1 1 1 1   -5  23 o 36.257  1.1429 13.246  0.8284  12.884  1.1764  13.602  1.1668  35.761  1.6448 36.753  1.5873 -0.9915810     2.285820  
1 1 1 1   -5  24 o 29.120  0.9037 8.4943  0.5230  8.2165  0.6964  8.8535  0.7919  28.585  1.2182 29.656  1.3351 -1.070765      1.807338  
1 1 1 1   -5  25 o 15.155  0.7325 2.3028  0.2220  2.3028  0.2220  ?       ?       15.155  0.7325 ?       ?      ?              ?         
1 1 1 1   -5  26 o 6.1485  0.7299 0.5050  0.0923  0.8609  0.1198  -0.0153 0.1449  9.2655  0.6467 3.0314  1.3087 6.234079       1.459800  
1 1 1 1   -5  27 o 16.807  0.6528 2.8811  0.2149  3.0567  0.2821  2.6386  0.3315  17.438  0.8089 16.177  1.0248 1.261591       1.305573  
1 1 1 1   -5  29 o 12.348  0.5903 1.5613  0.1409  1.6259  0.1798  1.4588  0.2266  12.701  0.7079 11.994  0.9447 0.7067423      1.180504  
1 1 1 1   -5  30 o 11.209  0.5851 1.2186  0.1235  1.1207  0.1486  1.4372  0.2220  10.534  0.7054 11.885  0.9337 -1.351282      1.170239  
1 1 1 1   -5  31 o 6.4638  0.8438 0.4265  0.1091  0.4265  0.1091  ?       ?       6.4638  0.8438 ?       ?      ?              ?         
1 1 1 1   -5  32 o 11.453  0.6176 1.3740  0.1338  1.4432  0.1669  1.2498  0.2237  11.916  0.7003 10.990  1.0176 0.9251451      1.235256  
1 1 1 1   -5  33 o 3.3657  0.9336 0.0076  0.0911  -0.0724 0.1079  0.2057  0.1699  2.2605  1.0385 4.4709  1.5519 -2.210465      1.867283  
1 1 1 1   -4  0  o 323.054 9.5631 1053.56 61.785  1047.94 86.908  1059.31 87.854  322.191 13.487 323.917 13.561 -1.725555      19.12612  
1 1 1 1   -4  1  o 296.914 8.7802 886.897 52.058  918.487 76.226  859.284 71.267  301.819 12.628 292.009 12.203 9.809937       17.56043  
1 1 1 1   -4  2  o 84.994  2.5268 72.289  4.2953  72.309  6.0632  72.269  6.0858  85.006  3.5664 84.982  3.5806 0.2368164E-01  5.053687  
1 1 1 1   -4  3  o 156.766 4.6093 246.339 14.451  245.299 20.341  247.400 20.535  156.433 6.5014 157.099 6.5356 -0.6665802     9.218576  
1 1 1 1   -4  4  o 189.891 5.5892 361.954 21.223  366.013 30.347  358.068 29.692  190.928 7.9472 188.853 7.8613 2.075531       11.17846  
1 1 1 1   -4  5  o 252.410 7.4778 642.613 37.734  653.949 54.315  632.038 52.460  254.540 10.669 250.279 10.480 4.260040       14.95562  
1 1 1 1   -4  6  o 258.506 7.6895 677.579 39.732  663.959 55.063  692.375 57.390  255.837 10.761 261.176 10.987 -5.338715      15.37905  
1 1 1 1   -4  7  o 147.604 4.3568 219.004 12.861  219.880 18.289  218.148 18.090  147.893 6.1830 147.314 6.1398 0.5781097      8.713625  
1 1 1 1   -4  8  o 115.266 4.7942 0.0000  0.0000  ?       ?       133.112 11.052  ?       ?      115.266 4.7942 ?              ?         
1 1 1 1   -4  9  o 208.005 6.1376 434.583 25.533  434.907 36.138  434.260 36.080  208.082 8.6836 207.928 8.6762 0.1541595      12.27520  
1 1 1 1   -4  10 o 91.086  2.6798 82.825  4.8717  79.910  6.6369  86.230  7.1735  89.355  3.7138 92.817  3.8643 -3.462563      5.359585  
1 1 1 1   -4  11 o 137.892 4.0778 190.581 11.241  187.474 15.634  193.907 16.175  136.732 5.7172 139.052 5.8161 -2.319489      8.155579  
1 1 1 1   -4  12 o 241.156 7.1876 584.875 34.508  552.707 46.200  625.467 51.898  233.781 9.8811 248.532 10.441 -14.75070      14.37524  
1 1 1 1   -4  13 o 120.200 3.5439 144.319 8.4857  137.256 11.404  153.081 12.702  116.934 4.8763 123.465 5.1438 -6.531059      7.087831  
1 1 1 1   -4  14 o 180.749 7.7026 335.345 27.838  330.943 38.871  339.979 39.887  179.561 10.824 181.936 10.962 -2.374695      15.40520  
1 1 1 1   -4  15 o 29.172  1.3907 8.3018  0.8009  7.0666  1.0391  10.109  1.2570  26.568  1.9556 31.776  1.9778 -5.208179      2.781424  
1 1 1 1   -4  16 o 68.934  2.0388 47.377  2.7968  50.501  4.2159  44.921  3.7376  70.944  2.9713 66.924  2.7924 4.020790       4.077504  
1 1 1 1   -4  17 o 62.156  2.5997 0.0000  0.0000  ?       ?       38.762  3.2318  ?       ?      62.156  2.5997 ?              ?         
1 1 1 1   -4  18 o 88.094  2.6121 78.141  4.5986  79.995  6.6624  76.454  6.3554  89.083  3.7394 87.106  3.6481 1.977081       5.224172  
1 1 1 1   -4  19 f 113.242 3.3700 129.954 7.6322  130.595 10.854  129.327 10.734  113.513 4.7812 112.970 4.7506 0.5427246      6.740039  
1 1 1 1   -4  20 o 29.690  0.9695 8.7712  0.5715  9.2969  0.8718  8.3753  0.7567  30.462  1.4310 28.918  1.3084 1.544844       1.938990  
1 1 1 1   -4  21 o 38.596  1.4231 15.142  1.0746  15.891  1.4029  14.078  1.6717  39.787  1.7630 37.406  2.2345 2.381752       2.846228  
1 1 1 1   -4  22 o 40.043  1.6918 16.205  1.3547  16.055  1.8951  16.362  1.9371  39.856  2.3775 40.229  2.4076 -0.3733139     3.383606  
1 1 1 1   -4  23 o 25.318  1.0054 5.9841  0.4605  7.5467  0.9028  5.4347  0.5353  27.367  1.6494 23.269  1.1503 4.097935       2.010894  
1 1 1 1   -4  24 o 23.818  0.7710 5.5956  0.3594  5.2314  0.4569  6.1870  0.5821  22.828  1.0006 24.808  1.1732 -1.979698      1.541984  
1 1 1 1   -4  25 o 21.172  0.7132 4.4786  0.2974  4.3592  0.3860  4.6530  0.4666  20.835  0.9263 21.508  1.0846 -0.6738243     1.426344  
1 1 1 1   -4  26 o 20.577  0.7180 4.2694  0.2942  4.7644  0.4192  3.7890  0.4130  21.760  0.9633 19.393  1.0649 2.367908       1.435981  
1 1 1 1   -4  27 o 11.227  0.5857 1.2240  0.1251  1.1355  0.1525  1.4067  0.2190  10.634  0.7169 11.819  0.9265 -1.185588      1.171475  
1 1 1 1   -4  28 o 10.909  0.9182 0.0000  0.0000  ?       ?       1.2012  0.2003  ?       ?      10.909  0.9182 ?              ?         
1 1 1 1   -4  29 o 7.2942  1.3741 0.0000  0.0000  ?       ?       0.5645  0.1931  ?       ?      7.2942  1.3741 ?              ?         
1 1 1 1   -4  30 o 12.164  0.6403 1.5440  0.1490  1.6568  0.1896  1.3618  0.2409  12.796  0.7410 11.533  1.0444 1.262261       1.280580  
1 1 1 1   -4  31 o 6.6811  0.8093 0.4110  0.0996  0.2994  0.1186  0.6771  0.1832  5.2772  1.1555 8.0849  1.1333 -2.807671      1.618515  
1 1 1 1   -4  32 o 3.1620  0.8435 0.0361  0.0920  0.1668  0.1098  -0.2712 0.1685  3.9783  1.2445 2.3457  1.1390 1.632646       1.687021  
1 1 1 1   -4  33 o 10.909  0.6811 1.2240  0.1466  1.5200  0.2166  0.9738  0.1992  12.145  0.8918 9.6733  1.0296 2.471715       1.362163  
1 1 1 1   -3  0  f 236.827 9.8844 0.0000  0.0000  ?       ?       563.434 46.818  ?       ?      236.827 9.8844 ?              ?         
1 1 1 1   -3  1  o 254.794 7.5308 651.942 38.342  668.800 55.643  636.700 52.909  257.909 10.787 251.678 10.511 6.231033       15.06151  
1 1 1 1   -3  3  o 66.394  1.9487 44.085  2.5870  44.713  3.7089  43.490  3.6102  66.855  2.7738 65.934  2.7377 0.9204254      3.897346  
1 1 1 1   -3  4  o 31.839  0.9370 10.137  0.5966  10.214  0.8481  10.062  0.8395  31.958  1.3270 31.719  1.3233 0.2386436      1.874040  
1 1 1 1   -3  5  o 98.028  2.8823 95.812  5.6327  100.904 8.3809  91.618  7.6069  100.390 4.1742 95.665  3.9758 4.725349       5.764606  
1 1 1 1   -3  6  o 136.821 4.0298 187.748 11.024  190.865 15.830  184.813 15.361  137.920 5.7388 135.722 5.6590 2.197647       8.059630  
1 1 1 1   -3  7  o 142.002 4.1923 202.643 11.904  200.289 16.629  205.116 17.048  141.162 5.8901 142.843 5.9673 -1.681305      8.384655  
1 1 1 1   -3  8  o 381.997 16.241 0.0000  0.0000  ?       ?       1494.76 124.083 ?       ?      381.997 16.241 ?              ?         
1 1 1 1   -3  9  o 60.118  1.7958 35.836  2.1467  33.331  2.8549  39.095  3.2563  57.722  2.4730 62.513  2.6045 -4.791206      3.591500  
1 1 1 1   -3  10 o 69.111  2.0331 47.783  2.8100  47.478  3.9468  48.095  4.0015  68.888  2.8647 69.334  2.8857 -0.4460068     4.066173  
1 1 1 1   -3  11 o 109.880 4.5868 120.945 10.080  120.945 10.080  ?       ?       109.880 4.5868 ?       ?      ?              ?         
1 1 1 1   -3  12 o 107.539 3.1827 115.765 6.8369  113.065 9.3976  118.801 9.9650  106.213 4.4239 108.866 4.5767 -2.652374      6.365337  
1 1 1 1   -3  13 o 139.277 4.1176 194.748 11.458  189.322 15.776  200.807 16.669  137.236 5.7477 141.317 5.8978 -4.081802      8.235282  
1 1 1 1   -3  14 o 106.229 3.1350 113.333 6.6599  114.271 9.4972  112.425 9.3417  106.659 4.4521 105.799 4.4148 0.8606567      6.269940  
1 1 1 1   -3  15 o 127.913 5.4042 166.451 13.824  168.053 19.734  164.907 19.371  128.508 7.6781 127.319 7.6072 1.188431       10.80848  
1 1 1 1   -3  16 o 133.682 4.9189 181.118 12.313  179.425 14.961  184.673 21.678  133.144 5.6184 134.221 8.0756 -1.077667      9.837746  
1 1 1 1   -3  17 o 55.480  1.6522 30.847  1.8323  31.328  2.6437  30.403  2.5418  55.894  2.3649 55.066  2.3079 0.8276863      3.304437  
1 1 1 1   -3  18 o 38.147  1.1785 14.554  0.8973  14.911  1.3172  14.244  1.2258  38.582  1.7070 37.712  1.6252 0.8698273      2.356936  
1 1 1 1   -3  19 f 39.385  1.1885 15.191  0.9222  17.547  1.4670  13.652  1.1857  41.851  1.7527 36.920  1.6058 4.930401       2.377077  
1 1 1 1   -3  20 o 20.656  0.7282 4.2812  0.2994  4.7867  0.4254  3.7848  0.4215  21.869  0.9726 19.444  1.0839 2.425005       1.456306  
1 1 1 1   -3  21 o 56.351  1.6818 31.973  1.8948  32.536  2.7223  31.444  2.6390  56.829  2.3952 55.873  2.3616 0.9556656      3.363684  
1 1 1 1   -3  22 o 34.259  1.4612 11.830  1.0007  11.674  1.3901  11.997  1.4417  34.028  2.0425 34.489  2.0901 -0.4605255     2.922434  
1 1 1 1   -3  23 f 30.145  1.8186 9.1731  1.0964  9.1731  1.0964  ?       ?       30.145  1.8186 ?       ?      ?              ?         
1 1 1 1   -3  24 o 9.7977  0.9243 0.9991  0.1680  1.3748  0.2420  0.6501  0.2333  11.700  1.0343 7.8953  1.5321 3.804765       1.848524  
1 1 1 1   -3  25 o 22.012  0.9769 4.8693  0.4301  4.8693  0.4301  ?       ?       22.012  0.9769 ?       ?      ?              ?         
1 1 1 1   -3  26 o 6.3122  2.7055 0.0000  0.0000  ?       ?       0.0187  0.6111  ?       ?      6.3122  2.7055 ?              ?         
1 1 1 1   -3  27 f 21.684  0.7410 4.7192  0.3164  4.5984  0.4105  4.8958  0.4966  21.360  0.9609 22.008  1.1282 -0.6474514     1.481971  
1 1 1 1   -3  28 o 29.075  0.9369 8.6343  0.5443  9.0168  0.7690  8.2502  0.7706  29.735  1.2931 28.415  1.3560 1.319599       1.873761  
1 1 1 1   -3  29 o 18.108  0.8613 3.3182  0.3119  3.3182  0.3119  ?       ?       18.108  0.8613 ?       ?      ?              ?         
1 1 1 1   -3  30 o 14.834  0.8002 2.2345  0.2374  2.2345  0.2374  ?       ?       14.834  0.8002 ?       ?      ?              ?         
1 1 1 1   -3  31 f 20.190  0.7509 4.2024  0.3012  4.8242  0.4323  3.6154  0.4200  21.678  0.9971 18.702  1.1229 2.976233       1.501720  
1 1 1 1   -3  32 o 4.9925  1.6803 0.0000  0.0000  ?       ?       0.2652  0.1987  ?       ?      4.9925  1.6803 ?              ?         
1 1 1 1   -3  33 o 7.3423  1.0917 0.5642  0.1603  0.5642  0.1603  ?       ?       7.3423  1.0917 ?       ?      ?              ?         
1 1 1 1   -2  1  o 342.690 12.313 1209.29 82.196  1094.00 128.198 1289.76 107.108 328.010 19.542 357.370 14.986 -29.35992      24.62622  
1 1 1 1   -2  2  o 84.537  3.5090 71.513  5.9306  70.416  8.2534  72.683  8.5277  83.868  4.9205 85.206  5.0042 -1.337761      7.018046  
1 1 1 1   -2  3  o 98.302  4.0819 96.052  7.9765  103.269 12.110  90.521  10.601  101.533 5.9635 95.071  5.5754 6.462479       8.163839  
1 1 1 1   -2  4  o 313.094 13.228 998.793 82.834  1000.41 117.387 997.187 116.903 313.339 18.732 312.848 18.684 0.4909363      26.45665  
1 1 1 1   -2  5  f 253.119 7.4819 643.958 37.816  622.338 51.737  668.757 55.410  248.597 10.406 257.641 10.753 -9.043610      14.96386  
1 1 1 1   -2  6  o 38.476  1.6059 0.0000  0.0000  ?       ?       14.808  1.2358  ?       ?      38.476  1.6059 ?              ?         
1 1 1 1   -2  7  f 137.251 4.0532 189.293 11.126  189.274 15.700  189.312 15.769  137.245 5.7197 137.256 5.7445 -0.1087952E-01 8.106436  
1 1 1 1   -2  8  o 128.722 3.7873 165.816 9.7351  160.565 13.326  171.826 14.256  126.547 5.2653 130.898 5.4454 -4.350555      7.574688  
1 1 1 1   -2  9  o 202.683 5.9815 411.980 24.219  400.531 33.295  424.844 35.293  199.710 8.3358 205.656 8.5806 -5.946213      11.96294  
1 1 1 1   -2  10 o 181.834 5.3601 331.773 19.493  332.498 27.605  331.053 27.529  182.031 7.5826 181.636 7.5780 0.3957062      10.72018  
1 1 1 1   -2  11 o 114.873 4.7769 132.210 10.975  132.210 10.975  ?       ?       114.873 4.7769 ?       ?      ?              ?         
1 1 1 1   -2  12 o 129.674 3.8311 168.288 9.9140  175.018 14.614  162.551 13.494  132.060 5.5332 127.288 5.3004 4.772011       7.662293  
1 1 1 1   -2  13 o 93.111  2.7444 86.820  5.1065  89.015  7.4061  84.831  7.0503  94.229  3.9298 91.993  3.8320 2.235847       5.488870  
1 1 1 1   -2  14 f 91.945  2.7154 84.812  4.9928  85.649  7.1332  84.009  6.9906  92.388  3.8605 91.503  3.8199 0.8855057      5.430894  
1 1 1 1   -2  15 o 130.650 5.5271 172.049 14.318  188.062 22.058  160.389 18.822  135.748 8.1244 125.551 7.4959 10.19646       11.05417  
1 1 1 1   -2  16 o 101.241 4.2676 102.729 8.5607  112.869 13.239  95.443  11.222  105.424 6.2791 97.057  5.7813 8.366348       8.535269  
1 1 1 1   -2  17 o 63.849  1.8885 40.805  2.4068  42.584  3.5403  39.277  3.2819  65.135  2.7177 62.563  2.6229 2.571758       3.776948  
1 1 1 1   -2  18 o 27.203  0.8648 7.2561  0.4608  6.7148  0.5861  8.1328  0.7459  25.903  1.1313 28.504  1.3084 -2.600422      1.729637  
1 1 1 1   -2  19 o 39.747  1.1965 15.802  0.9493  15.437  1.2967  16.223  1.3936  39.255  1.6516 40.239  1.7317 -0.9841995     2.393020  
1 1 1 1   -2  20 o 49.874  1.4952 24.634  1.4771  27.472  2.2902  22.612  1.9328  52.292  2.1898 47.456  2.0364 4.835190       2.990339  
1 1 1 1   -2  21 o 27.413  1.0582 7.6010  0.5441  7.7228  0.6659  7.3563  0.9439  27.762  1.1993 27.064  1.7439 0.6973209      2.116481  
1 1 1 1   -2  22 o 65.359  2.8119 44.041  3.6697  45.696  5.3772  42.598  5.0206  66.470  4.0449 64.248  3.9072 2.221497       5.623813  
1 1 1 1   -2  23 o 22.453  0.9393 5.0263  0.4129  5.2683  0.6615  4.8719  0.5286  22.882  1.4454 22.025  1.1999 0.8565712      1.878592  
1 1 1 1   -2  26 o 7.4538  1.0465 0.3354  0.1290  0.1874  0.1405  1.1311  0.3257  4.3618  1.4127 10.546  1.5442 -6.184047      2.092931  
1 1 1 1   -2  27 o 8.3037  1.6182 0.0000  0.0000  ?       ?       0.7288  0.2591  ?       ?      8.3037  1.6182 ?              ?         
1 1 1 1   -2  28 o 12.445  1.2061 0.0000  0.0000  ?       ?       1.5773  0.3002  ?       ?      12.445  1.2061 ?              ?         
1 1 1 1   -2  29 o 15.034  0.8023 2.2837  0.2412  2.2837  0.2412  ?       ?       15.034  0.8023 ?       ?      ?              ?         
1 1 1 1   -2  30 o 14.916  0.7120 2.2950  0.2054  3.0843  0.2997  1.5966  0.2819  17.398  0.8614 12.434  1.1338 4.964614       1.423929  
1 1 1 1   -2  31 o 8.2571  1.5511 0.0000  0.0000  ?       ?       0.7466  0.2467  ?       ?      8.2571  1.5511 ?              ?         
1 1 1 1   -2  33 o 5.1690  0.9766 0.1756  0.1293  -0.0883 0.1622  0.6345  0.2139  2.8074  1.2828 7.5305  1.4730 -4.723078      1.953283  
1 1 1 1   -1  0  o 187.537 7.8339 345.529 28.860  395.405 46.374  314.001 36.870  198.278 11.694 176.797 10.427 21.48164       15.66785  
1 1 1 1   -1  1  o 223.311 8.0206 506.387 34.330  519.624 43.132  483.506 56.709  227.516 9.4788 219.105 12.941 8.411148       16.04114  
1 1 1 1   -1  2  o 246.554 8.8817 617.592 41.846  631.279 52.327  593.310 69.698  250.644 10.438 242.465 14.373 8.179504       17.76345  
1 1 1 1   -1  3  o 241.654 10.366 0.0000  0.0000  ?       ?       586.971 50.099  ?       ?      241.654 10.366 ?              ?         
1 1 1 1   -1  4  o 501.878 15.163 2574.48 151.912 2483.77 207.344 2679.60 223.203 492.578 21.047 511.178 21.832 -18.60034      30.32514  
1 1 1 1   -1  5  o 57.807  2.4154 31.362  2.6544  40.234  4.7278  27.277  3.2078  63.402  3.7284 52.212  3.0719 11.19023       4.830883  
1 1 1 1   -1  6  o 132.524 3.9021 175.508 10.313  184.267 15.294  168.204 13.966  135.536 5.6421 129.511 5.3920 6.024765       7.804299  
1 1 1 1   -1  7  o 230.482 6.8479 537.988 31.537  552.338 45.791  525.040 43.498  233.360 9.8112 227.603 9.5557 5.757431       13.69572  
1 1 1 1   -1  8  o 261.076 7.7482 687.208 40.375  715.241 59.419  663.162 55.031  265.955 11.171 256.197 10.740 9.758057       15.49631  
1 1 1 1   -1  9  o 117.155 3.4620 137.064 8.0932  142.850 11.942  132.150 11.006  119.431 4.9996 114.878 4.7903 4.552773       6.924092  
1 1 1 1   -1  10 o 312.760 9.2813 988.119 58.035  1005.92 83.452  971.450 80.762  315.461 13.227 310.059 13.024 5.401215       18.56254  
1 1 1 1   -1  11 o 257.178 7.6208 665.379 39.068  701.338 58.179  635.848 52.723  263.414 11.043 250.942 10.505 12.47290       15.24167  
1 1 1 1   -1  12 o 94.162  2.7732 87.748  5.1729  96.469  8.0091  81.506  6.7757  98.120  4.0812 90.204  3.7558 7.916054       5.546388  
1 1 1 1   -1  13 o 95.246  2.8124 87.994  5.2189  104.039 8.6408  78.779  6.5482  101.840 4.2423 88.652  3.6932 13.18767       5.624707  
1 1 1 1   -1  14 o 155.391 4.6038 243.809 14.303  247.649 20.541  240.195 19.928  156.567 6.5599 154.216 6.4611 2.350708       9.207542  
1 1 1 1   -1  15 o 33.103  1.4320 10.738  0.9283  9.8993  1.1795  12.102  1.5047  31.445  1.8755 34.761  2.1643 -3.315844      2.863902  
1 1 1 1   -1  16 o 98.030  3.5191 98.689  6.7150  105.243 8.7368  89.230  10.496  102.203 4.2743 93.857  5.5916 8.345573       7.038153  
1 1 1 1   -1  17 o 29.967  0.9522 8.6401  0.5579  10.735  0.9145  7.3980  0.7042  32.747  1.3962 27.187  1.2951 5.559891       1.904402  
1 1 1 1   -1  18 o 74.605  2.2088 55.693  3.2825  59.141  4.9150  52.916  4.4103  76.668  3.2054 72.543  3.0398 4.124947       4.417575  
1 1 1 1   -1  19 o 21.654  0.7885 4.7075  0.3385  4.8083  0.4525  4.5795  0.5100  21.920  1.0322 21.389  1.1922 0.5306377      1.576925  
1 1 1 1   -1  20 o 20.726  0.7842 4.3342  0.3181  4.4713  0.4130  4.1344  0.4986  21.135  0.9771 20.317  1.2269 0.8176231      1.568452  
1 1 1 1   -1  21 o 46.053  1.6942 21.537  1.4793  21.838  1.8295  20.968  2.5139  46.590  1.9634 45.517  2.7615 1.072472       3.388381  
1 1 1 1   -1  22 o 37.799  1.6295 14.446  1.2311  14.917  1.7806  14.014  1.7039  38.386  2.3193 37.211  2.2895 1.174957       3.258990  
1 1 1 1   -1  23 f 8.5676  1.0150 0.7365  0.1739  0.7365  0.1739  ?       ?       8.5676  1.0150 ?       ?      ?              ?         
1 1 1 1   -1  24 o 7.4682  1.1556 0.5446  0.1448  0.5208  0.1631  0.6331  0.3148  7.1957  1.1334 7.7408  2.0141 -0.5451326     2.311105  
1 1 1 1   -1  25 o 27.122  0.8911 7.3796  0.4763  7.1502  0.6182  7.7146  0.7470  26.628  1.1609 27.617  1.3524 -0.9896660     1.782300  
1 1 1 1   -1  26 o 16.481  0.8497 2.7316  0.2801  2.7316  0.2801  ?       ?       16.481  0.8497 ?       ?      ?              ?         
1 1 1 1   -1  27 o 18.157  0.7081 3.2006  0.2420  2.9718  0.2916  3.7070  0.4338  17.179  0.8487 19.134  1.1336 -1.955324      1.416101  
1 1 1 1   -1  28 o 4.6390  0.9198 0.2224  0.1285  0.4297  0.1451  -0.5314 0.2767  6.3973  1.1783 2.8807  1.4126 3.516582       1.839534  
1 1 1 1   -1  29 o 12.458  0.7867 1.6747  0.1794  1.8549  0.2216  1.3319  0.3057  13.544  0.8180 11.371  1.3440 2.173191       1.573357  
1 1 1 1   -1  30 o 21.535  1.0070 4.7641  0.4337  4.7641  0.4337  ?       ?       21.535  1.0070 ?       ?      ?              ?         
1 1 1 1   -1  31 o 13.905  0.7192 1.8316  0.1800  1.6428  0.2083  2.3870  0.3573  12.685  0.8211 15.126  1.1810 -2.440678      1.438406  
1 1 1 1   -1  32 o 2.7999  1.2697 -0.0693 0.1533  -0.0693 0.1533  ?       ?       2.7999  1.2697 ?       ?      ?              ?         
1 1 1 1   -1  33 o 9.8425  1.5290 1.0491  0.2085  0.9923  0.2228  1.4514  0.5929  9.6595  1.1530 10.026  2.8322 -0.3660746     3.057925  
1 1 1 1   0   0  o 71.413  2.9709 51.017  4.2432  51.017  4.2432  ?       ?       71.413  2.9709 ?       ?      ?              ?         
1 1 1 1   0   1  o 141.529 5.0984 200.456 13.575  199.887 16.580  201.616 23.647  141.277 5.8678 141.780 8.3393 -0.5032043     10.19676  
1 1 1 1   0   2  o 324.953 19.390 0.0000  0.0000  ?       ?       1073.83 126.020 ?       ?      324.953 19.390 ?              ?         
1 1 1 1   0   5  o 293.953 12.454 882.293 73.201  870.521 102.139 894.725 104.963 291.981 17.491 295.926 17.735 -3.945374      24.90866  
1 1 1 1   0   6  o 76.668  2.2724 57.383  3.4165  51.938  4.3463  66.188  5.5270  72.032  3.0169 81.304  3.3989 -9.271927      4.544739  
1 1 1 1   0   7  o 291.725 8.7416 863.466 50.725  924.424 76.693  816.063 67.631  300.616 12.756 282.834 11.956 17.78275       17.48310  
1 1 1 1   0   8  o 228.068 6.7387 521.639 30.634  549.791 45.629  498.535 41.335  233.606 9.7662 222.529 9.2876 11.07692       13.47734  
1 1 1 1   0   9  o 101.360 2.9792 101.946 5.9984  110.308 9.1494  95.643  7.9439  104.970 4.3581 97.751  4.0633 7.219246       5.958491  
1 1 1 1   0   10 o 184.463 5.4553 340.062 20.058  323.904 27.053  359.787 29.891  179.636 7.5301 189.290 7.8955 -9.653717      10.91062  
1 1 1 1   0   11 o 137.669 4.0594 186.187 10.995  211.672 17.561  169.756 14.100  145.232 6.0458 130.105 5.4189 15.12706       8.118868  
1 1 1 1   0   12 o 155.666 4.5991 243.356 14.306  237.040 19.730  250.357 20.773  153.549 6.4246 157.783 6.5827 -4.233582      9.198215  
1 1 1 1   0   13 o 130.924 3.8659 172.212 10.114  176.630 14.676  168.217 13.957  132.512 5.5377 129.336 5.3958 3.175293       7.731779  
1 1 1 1   0   14 o 56.790  2.3775 32.080  2.6844  34.692  4.0743  30.077  3.5684  58.811  3.4639 54.769  3.2577 4.041573       4.755098  
1 1 1 1   0   15 o 96.039  4.0367 92.485  7.7008  100.122 11.747  86.729  10.198  99.447  5.9061 92.631  5.5045 6.815285       8.073489  
1 1 1 1   0   16 o 72.647  2.1489 52.631  3.1061  56.433  4.6897  49.660  4.1459  74.960  3.1282 70.334  2.9473 4.625099       4.297875  
1 1 1 1   0   17 f 51.133  1.5246 26.066  1.5532  27.836  2.3234  24.636  2.0883  52.691  2.2048 49.575  2.1062 3.116100       3.049135  
1 1 1 1   0   18 o 40.742  1.2410 16.456  1.0049  18.196  1.5287  15.132  1.3336  42.617  1.7935 38.867  1.7156 3.749866       2.481963  
1 1 1 1   0   19 o 69.202  2.0537 48.194  2.8412  47.533  3.9517  48.900  4.0879  68.716  2.8754 69.688  2.9330 -0.9716721     4.107363  
1 1 1 1   0   20 o 51.791  1.9079 27.015  1.8506  26.970  2.2519  27.108  3.2481  51.797  2.1737 51.785  3.1362 0.1251602E-01  3.815836  
1 1 1 1   0   21 o 59.572  2.5459 36.260  3.0315  37.177  4.3816  35.418  4.1985  60.282  3.6343 58.863  3.5663 1.418617       5.091852  
1 1 1 1   0   22 o 48.059  1.7832 23.508  1.6288  23.356  2.7665  23.589  2.0151  47.818  2.8927 48.300  2.0860 -0.4813042     3.566394  
1 1 1 1   0   23 o 28.330  0.9258 7.7743  0.5046  7.0566  0.6215  9.1623  0.8643  26.500  1.1727 30.160  1.4329 -3.660206      1.851590  
1 1 1 1   0   24 o 31.533  0.9975 9.8834  0.6184  9.2495  0.7941  10.860  0.9858  30.288  1.3109 32.777  1.5037 -2.488956      1.994901  
1 1 1 1   0   25 o 19.072  0.7732 3.7242  0.2877  3.9770  0.3761  3.3670  0.4469  19.884  0.9456 18.260  1.2237 1.624247       1.546463  
1 1 1 1   0   26 o 26.407  1.1730 7.0499  0.6195  7.0499  0.6195  ?       ?       26.407  1.1730 ?       ?      ?              ?         
1 1 1 1   0   27 o 14.187  0.8547 2.0277  0.2425  2.0277  0.2425  ?       ?       14.187  0.8547 ?       ?      ?              ?         
1 1 1 1   0   28 o 15.274  0.8402 2.3579  0.2567  2.3579  0.2567  ?       ?       15.274  0.8402 ?       ?      ?              ?         
1 1 1 1   0   29 o 7.2182  1.1517 0.4212  0.1459  0.2748  0.1649  0.9478  0.3128  5.0902  1.5114 9.3462  1.7382 -4.256010      2.303432  
1 1 1 1   0   30 o 17.237  0.7538 3.0722  0.2495  3.0760  0.3126  3.0654  0.4142  17.332  0.9017 17.142  1.2082 0.1893482      1.507605  
1 1 1 1   0   31 o 5.1751  1.5084 0.2955  0.1656  0.2955  0.1656  ?       ?       5.1751  1.5084 ?       ?      ?              ?         
1 1 1 1   0   32 o 13.557  0.8805 1.8920  0.2387  1.8920  0.2387  ?       ?       13.557  0.8805 ?       ?      ?              ?         
1 1 1 1   0   33 o 5.2212  1.7880 0.3023  0.2249  0.3023  0.2249  ?       ?       5.2212  1.7880 ?       ?      ?              ?         
1 1 1 1   1   0  f 171.641 7.1514 295.184 24.502  284.957 33.425  307.062 36.023  168.450 9.9214 174.833 10.302 -6.382965      14.30270  
1 1 1 1   1   1  o 233.741 9.7838 549.909 45.669  569.994 66.834  532.317 62.550  237.705 14.058 229.777 13.611 7.927979       19.56762  
1 1 1 1   1   2  o 69.289  2.9153 40.037  3.4900  65.333  7.6628  33.417  3.9202  80.786  4.7427 57.792  3.3916 22.99457       5.830603  
1 1 1 1   1   3  o 542.235 23.097 3020.95 250.477 3020.95 250.477 ?       ?       542.235 23.097 ?       ?      ?              ?         
1 1 1 1   1   4  o 406.361 12.132 1679.87 98.577  1702.44 141.349 1658.50 137.546 408.967 17.281 403.755 17.033 5.212036       24.26473  
1 1 1 1   1   5  o 30.412  1.2777 9.2504  0.7772  9.2504  0.7772  ?       ?       30.412  1.2777 ?       ?      ?              ?         
1 1 1 1   1   6  o 307.625 9.2334 967.760 56.783  950.905 78.901  985.869 81.784  304.911 12.938 310.338 13.177 -5.426453      18.46679  
1 1 1 1   1   7  o 187.704 7.8428 354.819 29.442  354.819 29.442  ?       ?       187.704 7.8428 ?       ?      ?              ?         
1 1 1 1   1   8  o 99.316  2.9174 98.637  5.7899  101.290 8.4031  96.239  7.9889  100.585 4.1771 98.047  4.0740 2.537407       5.834897  
1 1 1 1   1   9  f 173.816 5.1201 300.770 17.695  283.442 23.539  323.284 26.831  168.120 7.0008 179.512 7.4734 -11.39235      10.24024  
1 1 1 1   1   10 o 276.861 8.2024 774.080 45.411  765.277 63.516  783.283 64.948  275.266 11.537 278.455 11.662 -3.189484      16.40475  
1 1 1 1   1   11 o 235.971 6.9965 560.503 32.918  536.064 44.498  590.042 48.922  230.371 9.6579 241.572 10.126 -11.20073      13.99303  
1 1 1 1   1   12 o 123.275 3.6440 149.539 8.8461  136.471 11.373  169.554 14.075  116.617 4.8762 129.933 5.4163 -13.31583      7.287958  
1 1 1 1   1   13 o 57.139  2.3943 32.249  2.7030  29.851  3.5103  35.741  4.2364  54.575  3.2160 59.702  3.5480 -5.127163      4.788618  
1 1 1 1   1   14 o 32.856  1.4285 10.760  0.9324  10.424  1.2400  11.198  1.4143  32.269  1.9214 33.443  2.1145 -1.173710      2.857078  
1 1 1 1   1   15 o 46.590  1.4005 21.646  1.2998  20.768  1.7486  22.731  1.9434  45.540  1.9198 47.639  2.0397 -2.098927      2.801035  
1 1 1 1   1   16 f 49.981  1.4973 24.900  1.4915  26.616  2.2260  23.502  2.0093  51.533  2.1598 48.429  2.0745 3.104271       2.994701  
1 1 1 1   1   17 o 52.334  1.5683 26.920  1.6185  30.701  2.5624  24.411  2.0877  55.324  2.3158 49.345  2.1154 5.979347       3.136547  
1 1 1 1   1   18 o 65.736  1.9515 43.327  2.5623  44.896  3.7407  41.941  3.5170  66.851  2.7978 64.621  2.7212 2.229568       3.902902  
1 1 1 1   1   19 o 40.022  1.5118 16.376  1.1530  17.121  1.4463  15.079  1.9097  41.320  1.7502 38.725  2.4657 2.594929       3.023688  
1 1 1 1   1   20 f 57.970  2.4746 33.915  2.8545  32.239  3.8145  36.047  4.3034  56.381  3.3828 59.559  3.6127 -3.178349      4.949220  
1 1 1 1   1   21 o 10.410  0.9664 1.0856  0.2012  1.0856  0.2012  ?       ?       10.410  0.9664 ?       ?      ?              ?         
1 1 1 1   1   22 o 14.587  0.8633 1.7543  0.1990  1.5534  0.2171  2.8141  0.4985  12.450  0.8717 16.723  1.4904 -4.272736      1.726630  
1 1 1 1   1   23 o 6.4100  1.3932 0.4301  0.1736  0.4301  0.1736  ?       ?       6.4100  1.3932 ?       ?      ?              ?         
1 1 1 1   1   25 o 8.1349  2.2789 0.0000  0.0000  ?       ?       0.7050  0.3855  ?       ?      8.1349  2.2789 ?              ?         
1 1 1 1   1   26 o 19.280  1.2836 0.0000  0.0000  ?       ?       3.7681  0.4950  ?       ?      19.280  1.2836 ?              ?         
1 1 1 1   1   27 o 21.814  0.8227 4.8793  0.3544  5.1982  0.4754  4.4805  0.5316  22.655  1.0492 20.973  1.2673 1.682701       1.645323  
1 1 1 1   1   28 o 6.3268  1.3201 0.4074  0.1573  0.3925  0.1781  0.4604  0.3357  6.0413  1.4830 6.6123  2.1844 -0.5710974     2.640289  
1 1 1 1   1   29 f 10.216  0.9684 1.0666  0.1979  1.0666  0.1979  ?       ?       10.216  0.9684 ?       ?      ?              ?         
1 1 1 1   1   30 o 6.8409  2.1303 0.0000  0.0000  ?       ?       0.5342  0.3224  ?       ?      6.8409  2.1303 ?              ?         
1 1 1 1   1   31 f 6.1037  1.2031 0.4512  0.1533  0.5259  0.1818  0.2677  0.2850  6.9385  1.3588 5.2688  1.9859 1.669724       2.406265  
1 1 1 1   1   32 o 6.3268  1.4115 0.4458  0.1740  0.4458  0.1740  ?       ?       6.3268  1.4115 ?       ?      ?              ?         
1 1 1 1   1   33 o 2.8229  1.3904 -0.5006 0.2761  -0.5006 0.2761  ?       ?       2.8229  1.3904 ?       ?      ?              ?         
1 1 1 1   2   0  o 271.140 8.0146 738.457 43.411  719.506 59.684  759.744 63.256  267.476 11.157 274.804 11.509 -7.327667      16.02928  
1 1 1 1   2   1  o 176.036 5.2057 310.667 18.327  312.468 26.065  308.906 25.774  176.540 7.3823 175.533 7.3416 1.006744       10.41140  
1 1 1 1   2   2  o 262.322 7.7448 691.784 40.604  706.282 58.742  678.519 56.189  264.933 11.086 259.712 10.818 5.220734       15.48952  
1 1 1 1   2   3  o 654.329 28.471 0.0000  0.0000  ?       ?       4479.86 372.591 ?       ?      654.329 28.471 ?              ?         
1 1 1 1   2   4  o 210.734 6.2214 445.372 26.165  463.511 38.545  429.870 35.632  214.679 8.9773 206.788 8.6156 7.890640       12.44271  
1 1 1 1   2   5  o 170.791 5.0352 293.242 17.195  296.999 24.639  289.675 24.009  171.850 7.1689 169.731 7.0726 2.119324       10.07045  
1 1 1 1   2   6  o 115.000 3.3873 132.670 7.7901  133.917 11.105  131.462 10.931  115.531 4.8060 114.469 4.7746 1.061485       6.774574  
1 1 1 1   2   8  o 196.331 5.7934 386.187 22.712  373.787 31.083  400.393 33.269  192.969 8.0538 199.693 8.3301 -6.723450      11.58675  
1 1 1 1   2   9  o 167.150 4.9188 280.007 16.432  274.185 22.745  286.365 23.767  165.340 6.8781 168.961 7.0334 -3.620987      9.837510  
1 1 1 1   2   10 o 114.654 4.1594 130.162 8.8302  127.456 10.587  136.347 16.007  112.785 4.6934 116.522 6.8685 -3.736328      8.318897  
1 1 1 1   2   11 o 108.924 4.0583 110.409 7.6488  102.661 8.6983  136.831 16.063  101.208 4.2972 116.640 6.8858 -15.43121      8.116645  
1 1 1 1   2   12 o 132.227 5.5447 175.537 14.586  165.956 19.460  187.820 22.033  128.181 7.5907 136.273 8.0843 -8.091446      11.08937  
1 1 1 1   2   13 o 109.992 3.2468 121.369 7.1319  117.768 9.7737  125.472 10.430  108.259 4.5141 111.725 4.6679 -3.466202      6.493553  
1 1 1 1   2   14 o 96.808  2.8700 93.126  5.5060  86.605  7.2224  102.174 8.5078  92.830  3.8901 100.786 4.2207 -7.955215      5.739977  
1 1 1 1   2   15 o 135.000 4.0187 183.584 10.800  174.223 14.457  195.404 16.245  131.181 5.5102 138.818 5.8513 -7.636856      8.037381  
1 1 1 1   2   16 o 48.407  1.4910 23.369  1.4371  22.329  1.9269  24.674  2.1572  47.203  2.0411 49.612  2.1741 -2.409477      2.982020  
1 1 1 1   2   17 o 67.290  2.0001 45.495  2.6917  45.850  3.8194  45.144  3.7941  67.551  2.8270 67.028  2.8302 0.5227814      4.000296  
1 1 1 1   2   18 o 51.877  2.2264 27.095  2.3099  27.487  3.2723  26.705  3.2610  52.253  3.1312 51.500  3.1660 0.7530556      4.452885  
1 1 1 1   2   19 o 50.740  2.1847 25.882  2.2078  24.849  2.9665  27.164  3.3054  49.626  2.9889 51.854  3.1872 -2.228863      4.369432  
1 1 1 1   2   20 o 27.349  0.9706 7.4198  0.5128  7.1988  0.6419  7.8095  0.8524  26.801  1.1975 27.896  1.5278 -1.094673      1.941185  
1 1 1 1   2   21 o 30.096  1.0065 9.0203  0.5941  8.7178  0.7629  9.4867  0.9473  29.471  1.2942 30.720  1.5418 -1.248466      2.012997  
1 1 1 1   2   23 o 9.6759  1.3391 1.3081  0.2048  1.5411  0.2302  0.4216  0.4490  12.390  0.9288 6.9615  2.5120 5.428777       2.678173  
1 1 1 1   2   24 o 34.075  1.0993 11.744  0.7478  12.756  1.0896  10.843  1.0282  35.464  1.5362 32.685  1.5728 2.778820       2.198572  
1 1 1 1   2   25 o 30.716  1.2609 9.9215  0.7285  10.524  0.9069  8.8262  1.2231  32.201  1.4082 29.231  2.0921 2.969576       2.521873  
1 1 1 1   2   26 o 18.426  0.8289 3.4777  0.2931  3.5820  0.3695  3.3006  0.4816  18.839  0.9806 18.014  1.3368 0.8257980      1.657853  
1 1 1 1   2   27 o 11.348  1.7319 0.0000  0.0000  ?       ?       1.3387  0.3931  ?       ?      11.348  1.7319 ?              ?         
1 1 1 1   2   28 o 7.2164  2.2779 0.0000  0.0000  ?       ?       0.5677  0.3670  ?       ?      7.2164  2.2779 ?              ?         
1 1 1 1   2   29 f 12.417  1.5383 0.0000  0.0000  ?       ?       1.6363  0.3820  ?       ?      12.417  1.5383 ?              ?         
1 1 1 1   2   30 o 9.9173  1.0260 1.0139  0.2035  1.0139  0.2035  ?       ?       9.9173  1.0260 ?       ?      ?              ?         
1 1 1 1   2   31 o 13.297  0.8906 1.8268  0.2336  1.6233  0.3013  2.1332  0.3698  12.416  1.2135 14.178  1.3040 -1.762285      1.781278  
1 1 1 1   2   32 o 12.200  1.4034 0.0000  0.0000  ?       ?       1.6191  0.3424  ?       ?      12.200  1.4034 ?              ?         
1 1 1 1   3   0  o 481.563 14.511 2310.67 137.154 2088.55 174.836 2666.08 221.157 452.779 19.307 510.347 21.667 -57.56845      29.02128  
1 1 1 1   3   1  o 633.080 27.416 0.0000  0.0000  ?       ?       4167.54 347.125 ?       ?      633.080 27.416 ?              ?         
1 1 1 1   3   2  o 541.800 23.219 0.0000  0.0000  ?       ?       3027.90 251.602 ?       ?      541.800 23.219 ?              ?         
1 1 1 1   3   3  o 115.655 3.4052 133.837 7.8707  130.564 10.876  137.436 11.404  114.174 4.7631 117.136 4.8678 -2.961723      6.810493  
1 1 1 1   3   4  o 186.917 5.5164 351.531 20.622  351.739 29.192  351.324 29.136  186.971 7.8064 186.862 7.7962 0.1089783      11.03274  
1 1 1 1   3   5  o 109.971 4.5876 121.312 10.090  121.312 10.090  ?       ?       109.971 4.5876 ?       ?      ?              ?         
1 1 1 1   3   6  o 401.200 12.154 1656.41 97.481  1629.16 135.442 1685.69 140.409 397.891 17.020 404.508 17.356 -6.616974      24.30833  
1 1 1 1   3   7  o 314.228 13.177 0.0000  0.0000  ?       ?       998.290 82.813  ?       ?      314.228 13.177 ?              ?         
1 1 1 1   3   8  o 100.068 4.2039 100.239 8.4136  100.239 8.4136  ?       ?       100.068 4.2039 ?       ?      ?              ?         
1 1 1 1   3   9  o 88.777  5.2164 78.976  9.2619  78.976  9.2619  ?       ?       88.777  5.2164 ?       ?      ?              ?         
1 1 1 1   3   10 o 77.979  4.5891 60.945  7.1570  60.945  7.1570  ?       ?       77.979  4.5891 ?       ?      ?              ?         
1 1 1 1   3   11 o 124.847 3.6894 155.178 9.1499  146.027 12.123  167.292 13.948  120.623 5.0251 129.071 5.4034 -8.447891      7.378896  
1 1 1 1   3   12 o 70.945  2.0939 50.382  2.9690  49.346  4.1095  51.514  4.2942  70.184  2.9276 71.705  2.9944 -1.521759      4.187755  
1 1 1 1   3   13 o 138.897 4.1249 193.886 11.421  185.309 15.419  204.313 17.001  135.539 5.6880 142.255 5.9755 -6.716537      8.249828  
1 1 1 1   3   14 o 65.628  1.9515 42.270  2.5167  38.608  3.2187  48.032  4.0368  62.058  2.5933 69.197  2.9169 -7.138382      3.903017  
1 1 1 1   3   15 o 153.650 4.6404 237.655 14.097  221.258 18.360  261.206 22.004  147.428 6.2269 159.873 6.8817 -12.44496      9.280780  
1 1 1 1   3   16 o 93.911  3.4765 87.275  5.9473  84.424  7.0270  94.475  11.166  91.512  3.8394 96.311  5.7968 -4.799164      6.952996  
1 1 1 1   3   17 o 50.645  2.1940 25.790  2.2207  25.720  3.0803  25.866  3.2046  50.579  3.0450 50.712  3.1596 -0.1321869     4.388072  
1 1 1 1   3   18 o 83.011  2.4736 69.200  4.0862  65.686  5.4616  73.667  6.1584  80.659  3.3857 85.364  3.6071 -4.705048      4.947124  
1 1 1 1   3   19 o 34.985  1.1218 12.269  0.7814  12.217  1.0551  12.333  1.1629  34.908  1.5113 35.063  1.6583 -0.1555824     2.243696  
1 1 1 1   3   20 o 68.737  2.0677 47.528  2.8213  44.599  3.7264  51.462  4.3185  66.318  2.8095 71.156  3.0345 -4.838097      4.135399  
1 1 1 1   3   21 o 27.602  0.9662 7.1728  0.4982  6.4053  0.5927  9.0204  0.9195  25.263  1.1731 29.941  1.5355 -4.678379      1.932349  
1 1 1 1   3   22 o 23.221  0.9115 5.5013  0.4146  5.8784  0.5462  4.9882  0.6371  24.190  1.1289 22.253  1.4315 1.937698       1.823030  
1 1 1 1   3   23 o 38.839  1.7634 0.0000  0.0000  ?       ?       15.310  1.3698  ?       ?      38.839  1.7634 ?              ?         
1 1 1 1   3   24 o 8.1848  1.2083 0.6763  0.1978  0.6763  0.1978  ?       ?       8.1848  1.2083 ?       ?      ?              ?         
1 1 1 1   3   25 o 18.072  1.2264 3.1908  0.3141  3.1285  0.3390  3.5692  0.8358  17.623  0.9618 18.521  2.2564 -0.8984356     2.452818  
1 1 1 1   3   26 o 15.084  0.9364 2.2957  0.2825  2.2957  0.2825  ?       ?       15.084  0.9364 ?       ?      ?              ?         
1 1 1 1   3   27 o 5.0692  1.2992 -0.3427 0.1824  -0.6108 0.2043  0.7125  0.4053  2.1283  1.0709 8.0101  2.3674 -5.881856      2.598351  
1 1 1 1   3   28 o 8.7403  1.2969 0.8080  0.2074  0.7786  0.2478  0.8770  0.3793  8.6594  1.4306 8.8212  2.1637 -0.1617651     2.593846  
1 1 1 1   3   29 o 5.1486  1.2524 0.2291  0.2152  0.5027  0.2312  -1.5426 0.5884  6.6796  1.7207 3.6177  1.8203 3.061954       2.504863  
1 1 1 1   3   30 o 8.8579  1.5369 0.8862  0.2292  0.8633  0.2545  0.9851  0.5282  8.9958  1.4143 8.7199  2.7291 0.2759628      3.073836  
1 1 1 1   3   31 o 8.3486  1.1417 1.0370  0.2652  1.7185  0.3126  -0.7099 0.5005  12.751  1.2259 3.9461  1.9265 8.804935       2.283492  
1 1 1 1   3   32 o 6.1450  1.6377 0.1868  0.2730  -0.1013 0.3200  0.9568  0.5232  3.9838  1.8144 8.3062  2.7269 -4.322393      3.275399  
1 1 1 1   4   0  o 456.848 13.728 2118.51 124.716 2000.02 166.085 2271.72 188.850 442.634 18.761 471.063 20.045 -28.42844      27.45514  
1 1 1 1   4   1  o 248.253 7.3282 620.509 36.382  624.925 51.880  616.235 51.034  249.114 10.413 247.392 10.314 1.721954       14.65650  
1 1 1 1   4   2  o 72.547  2.1367 52.648  3.0994  51.827  4.3243  53.516  4.4447  71.966  3.0044 73.128  3.0390 -1.162460      4.273376  
1 1 1 1   4   3  o 189.716 5.5989 361.770 21.217  351.350 29.131  373.541 30.963  186.831 7.7960 192.601 8.0381 -5.770248      11.19774  
1 1 1 1   4   4  o 128.432 3.8016 164.946 9.7318  157.592 13.128  173.917 14.500  125.281 5.2394 131.582 5.5097 -6.300858      7.603182  
1 1 1 1   4   5  o 45.878  1.9168 0.0000  0.0000  ?       ?       21.056  1.7588  ?       ?      45.878  1.9168 ?              ?         
1 1 1 1   4   6  o 289.176 8.5639 844.481 49.529  847.042 70.278  841.953 69.813  289.606 12.133 288.746 12.089 0.8609009      17.12779  
1 1 1 1   4   7  o 128.482 5.3492 164.114 13.647  177.815 20.855  153.854 18.048  133.114 7.8336 123.850 7.2861 9.264114       10.69831  
1 1 1 1   4   8  o 128.324 5.3462 164.494 13.668  174.266 20.444  156.597 18.379  131.739 7.7592 124.908 7.3568 6.831062       10.69247  
1 1 1 1   4   9  o 122.363 3.6106 150.090 8.8355  151.465 12.580  148.753 12.412  122.915 5.1175 121.811 5.0948 1.103920       7.221139  
1 1 1 1   4   10 f 112.019 4.0705 123.824 8.3931  120.560 10.003  131.587 15.426  109.655 4.5613 114.382 6.7431 -4.726593      8.140924  
1 1 1 1   4   11 o 272.713 8.1938 761.711 44.682  771.009 63.966  752.852 62.442  274.297 11.660 271.129 11.515 3.168243       16.38757  
1 1 1 1   4   12 o 137.371 4.0936 189.642 11.218  182.413 15.229  198.218 16.588  134.542 5.6598 140.199 5.9158 -5.657516      8.187191  
1 1 1 1   4   13 o 114.207 3.4020 131.335 7.7666  134.559 11.203  128.352 10.777  115.549 4.8476 112.865 4.7743 2.683495       6.803919  
1 1 1 1   4   14 o 168.129 6.2109 293.773 19.906  299.260 24.832  283.908 33.296  171.159 7.2541 165.098 10.084 6.061386       12.42186  
1 1 1 1   4   15 o 129.888 5.5680 174.043 14.461  171.845 20.178  176.363 20.734  129.075 7.8163 130.701 7.9320 -1.626328      11.13599  
1 1 1 1   4   16 o 33.821  1.1048 11.439  0.7432  11.302  0.9973  11.609  1.1144  33.597  1.4843 34.045  1.6367 -0.4484444     2.209517  
1 1 1 1   4   17 o 90.136  2.6850 80.987  4.7917  75.231  6.2660  89.095  7.4362  86.363  3.6277 93.908  3.9593 -7.544930      5.369933  
1 1 1 1   4   18 o 40.426  1.2686 16.362  1.0213  16.057  1.3761  16.736  1.5237  40.013  1.7195 40.840  1.8655 -0.8265038     2.537119  
1 1 1 1   4   19 o 47.492  1.4543 21.901  1.3400  19.683  1.6695  25.915  2.2463  44.254  1.8863 50.730  2.2140 -6.475952      2.908595  
1 1 1 1   4   20 o 20.102  0.9167 3.6303  0.3250  3.2197  0.3709  4.9883  0.6745  17.924  1.0347 22.281  1.5136 -4.357672      1.833425  
1 1 1 1   4   21 o 25.886  0.9593 6.7866  0.4889  7.0452  0.6446  6.4364  0.7502  26.485  1.2170 25.288  1.4832 1.196886       1.918609  
1 1 1 1   4   22 o 9.9481  2.5328 0.0000  0.0000  ?       ?       1.0548  0.5054  ?       ?      9.9481  2.5328 ?              ?         
1 1 1 1   4   23 o 14.120  1.0231 2.0091  0.2463  2.0020  0.2822  2.0316  0.5045  14.111  0.9998 14.130  1.7853 -0.1963997E-01 2.046187  
1 1 1 1   4   24 o 17.908  0.8975 3.1071  0.2876  2.9509  0.3345  3.5497  0.5630  17.122  0.9768 18.694  1.5059 -1.572260      1.794959  
1 1 1 1   4   25 o 13.999  1.0585 2.2074  0.2558  2.5040  0.3078  1.5455  0.4598  15.757  0.9768 12.240  1.8782 3.516628       2.116969  
1 1 1 1   4   26 o 26.115  1.2921 7.1260  0.6691  7.3426  0.8988  6.8569  1.0020  26.637  1.6870 25.592  1.9577 1.044882       2.584289  
1 1 1 1   4   27 o 4.3897  1.4342 -0.0916 0.2204  -0.0202 0.2361  -0.5720 0.6128  3.8223  1.6607 4.9572  2.3387 -1.134902      2.868347  
1 1 1 1   4   28 o 7.3414  1.5194 0.6417  0.2034  0.6795  0.2197  0.4151  0.5377  7.9352  1.4370 6.7476  2.6776 1.187640       3.038831  
1 1 1 1   4   29 o 11.854  0.9850 1.1809  0.2021  0.9251  0.2267  2.1696  0.4457  9.4379  1.2010 14.271  1.5616 -4.833119      1.970009  
1 1 1 1   4   30 o 13.514  0.9325 1.9708  0.2278  2.0280  0.2728  1.8390  0.4140  14.017  0.9732 13.012  1.5909 1.004631       1.864947  
1 1 1 1   4   31 o 3.1395  1.5463 0.0000  0.0000  ?       ?       -0.6172 0.3422  ?       ?      3.1395  1.5463 ?              ?         
1 1 1 1   4   32 o 12.222  1.7430 1.7209  0.4261  1.7209  0.4261  ?       ?       12.222  1.7430 ?       ?      ?              ?         
1 1 1 1   5   0  o 222.268 6.5663 497.547 29.188  500.653 41.552  494.522 41.010  222.947 9.3188 221.589 9.2535 1.358185       13.13268  
1 1 1 1   5   1  o 71.233  2.5217 51.662  3.5161  45.890  5.3780  55.971  4.6467  67.688  3.9726 74.777  3.1070 -7.088791      5.043353  
1 1 1 1   5   2  o 182.892 7.7120 337.058 28.030  317.309 37.209  362.973 42.622  176.845 10.520 188.939 11.279 -12.09409      15.42402  
1 1 1 1   5   3  f 87.862  3.6578 76.710  6.3756  71.715  8.3986  83.502  9.7944  84.534  4.9676 91.190  5.3703 -6.655594      7.315539  
1 1 1 1   5   4  o 386.330 16.949 1562.04 129.916 1460.28 171.281 1699.90 199.357 372.494 22.991 400.165 24.909 -27.67136      33.89779  
1 1 1 1   5   5  o 227.074 6.7168 517.715 30.452  502.245 41.636  535.509 44.654  223.460 9.3161 230.688 9.6785 -7.228516      13.43367  
1 1 1 1   5   6  o 246.581 7.2831 611.693 35.917  614.262 50.970  609.160 50.620  247.093 10.314 246.069 10.286 1.024277       14.56614  
1 1 1 1   5   7  o 258.784 7.6524 674.810 39.606  672.049 55.770  677.620 56.254  258.255 10.798 259.314 10.847 -1.059174      15.30485  
1 1 1 1   5   8  f 177.771 5.2500 317.051 18.642  307.414 25.585  327.956 27.217  174.910 7.3137 180.633 7.5338 -5.722809      10.49991  
1 1 1 1   5   9  o 123.035 3.6213 151.840 8.9106  152.747 12.678  150.954 12.526  123.397 5.1372 122.674 5.1054 0.7239532      7.242677  
1 1 1 1   5   10 o 179.490 5.3193 325.136 19.095  325.263 27.052  325.010 26.958  179.522 7.5344 179.457 7.5109 0.6477356E-01  10.63866  
1 1 1 1   5   11 o 116.438 3.4526 136.193 8.0345  133.488 11.114  139.156 11.629  115.235 4.8221 117.641 4.9425 -2.405891      6.905178  
1 1 1 1   5   12 o 123.860 5.2205 155.740 12.925  152.644 17.919  159.098 18.661  122.598 7.3079 125.123 7.4570 -2.525528      10.44093  
1 1 1 1   5   13 o 118.153 4.9972 142.173 11.805  144.334 16.951  140.139 16.450  119.008 7.1216 117.299 7.0121 1.708786       9.994377  
1 1 1 1   5   14 o 83.958  2.4941 70.824  4.1847  68.892  5.7796  72.953  6.0671  82.761  3.4918 85.155  3.5624 -2.394264      4.988285  
1 1 1 1   5   15 o 43.355  1.3054 18.805  1.1307  18.280  1.5562  19.393  1.6456  42.715  1.8215 43.995  1.8703 -1.279461      2.610746  
1 1 1 1   5   16 o 85.485  2.5388 73.404  4.3309  70.526  5.8918  76.787  6.3879  83.680  3.5204 87.290  3.6590 -3.610916      5.077570  
1 1 1 1   5   17 o 59.350  1.7865 34.777  2.0879  32.018  2.6862  38.988  3.3186  56.448  2.3793 62.252  2.6655 -5.803535      3.572933  
1 1 1 1   5   18 o 78.050  2.3423 60.795  3.6144  56.216  4.7028  67.404  5.6493  74.556  3.1539 81.544  3.4640 -6.987976      4.684669  
1 1 1 1   5   19 o 47.126  1.4514 22.361  1.3675  23.124  1.9607  21.638  1.9083  47.909  2.0463 46.343  2.0589 1.566605       2.902838  
1 1 1 1   5   20 o 34.107  1.1163 11.475  0.7436  10.697  0.9412  12.766  1.2129  32.619  1.4427 35.596  1.7037 -2.976906      2.232517  
1 1 1 1   5   21 o 40.448  1.2761 16.528  1.0316  17.416  1.4857  15.701  1.4334  41.499  1.7900 39.396  1.8192 2.103424       2.552216  
1 1 1 1   5   22 o 32.196  1.1125 10.483  0.7093  10.450  0.9389  10.528  1.0824  32.163  1.4596 32.230  1.6792 -0.6719971E-01 2.224910  
1 1 1 1   5   23 o 24.811  0.9514 5.9965  0.4487  5.5300  0.5456  6.9712  0.7886  23.412  1.1651 26.210  1.5044 -2.797522      1.902839  
1 1 1 1   5   24 o 10.759  1.4495 1.7269  0.2933  2.3074  0.3428  0.1421  0.5664  15.112  1.1342 6.4065  2.6680 8.705994       2.899079  
1 1 1 1   5   25 o 22.383  1.1552 4.9790  0.4895  4.6608  0.5942  5.6507  0.8633  21.386  1.3892 23.381  1.8461 -1.994942      2.310400  
1 1 1 1   5   26 o 3.7060  1.7989 0.0000  0.0000  ?       ?       -0.6675 0.4196  ?       ?      3.7060  1.7989 ?              ?         
1 1 1 1   5   27 o 16.896  1.0440 2.9088  0.3528  2.9088  0.3528  ?       ?       16.896  1.0440 ?       ?      ?              ?         
1 1 1 1   5   28 o 2.2625  1.1338 -0.6190 0.2227  -0.6190 0.2227  ?       ?       2.2625  1.1338 ?       ?      ?              ?         
1 1 1 1   5   29 o 6.9098  1.3663 0.5808  0.1832  0.6278  0.2070  0.4113  0.3930  7.5799  1.4180 6.2396  2.3360 1.340316       2.732697  
1 1 1 1   5   30 o 14.971  0.8814 2.3860  0.2450  2.4150  0.2978  2.3253  0.4309  15.272  0.9750 14.671  1.4685 0.6013212      1.762711  
1 1 1 1   5   31 o 2.9771  1.0089 -0.2968 0.1755  -0.0981 0.2017  -0.9166 0.3562  3.1199  1.4275 2.8342  1.4261 0.2856960      2.017792  
1 1 1 1   5   32 o 9.0083  1.6104 0.5869  0.3341  -0.0602 0.3868  2.4881  0.6629  4.3868  1.9971 13.630  2.5268 -9.242898      3.220733  
1 1 1 1   6   0  o 186.911 5.5263 352.371 20.655  356.274 29.534  348.633 28.899  187.915 7.8583 185.907 7.7724 2.008270       11.05270  
1 1 1 1   6   1  o 225.263 6.6920 514.028 30.149  513.314 42.578  514.745 42.697  225.108 9.4573 225.418 9.4706 -0.3094482     13.38402  
1 1 1 1   6   2  o 195.454 5.7844 384.984 22.611  383.630 31.900  386.352 32.055  195.109 8.1749 195.798 8.1857 -0.6891022     11.56870  
1 1 1 1   6   3  f 382.633 11.486 1494.27 87.831  1461.28 121.440 1530.46 127.182 378.304 16.051 386.962 16.433 -8.657959      22.97128  
1 1 1 1   6   4  o 297.958 8.8357 895.907 52.629  878.930 73.095  914.183 75.838  295.054 12.387 300.862 12.603 -5.808411      17.67137  
1 1 1 1   6   5  o 93.937  2.7848 88.317  5.2317  88.035  7.3604  88.605  7.4378  93.785  3.9241 94.088  3.9526 -0.3028946     5.569648  
1 1 1 1   6   6  o 204.782 6.0376 421.350 24.726  423.779 35.200  418.984 34.741  205.360 8.5704 204.203 8.5065 1.157669       12.07526  
1 1 1 1   6   7  o 200.300 5.9798 403.752 23.955  402.004 33.806  405.515 33.949  199.865 8.4571 200.736 8.4562 -0.8709564     11.95957  
1 1 1 1   6   8  o 168.230 4.9723 284.582 16.727  287.274 23.929  282.009 23.390  169.001 7.0794 167.458 6.9839 1.542908       9.944514  
1 1 1 1   6   9  o 41.650  1.7754 16.835  1.4402  19.653  2.3840  15.216  1.8072  44.307  2.6904 38.992  2.3174 5.315838       3.550836  
1 1 1 1   6   10 o 122.912 5.1610 152.192 12.647  160.147 18.806  145.625 17.088  125.799 7.4747 120.026 7.1184 5.773193       10.32193  
1 1 1 1   6   11 o 201.988 6.0667 415.794 24.497  422.959 35.295  409.135 34.026  203.627 8.6667 200.350 8.4917 3.276535       12.13344  
1 1 1 1   6   12 o 178.889 5.3627 326.531 19.180  322.041 26.715  331.308 27.553  177.651 7.5191 180.126 7.6483 -2.475433      10.72537  
1 1 1 1   6   13 o 60.524  1.7950 36.660  2.1695  35.428  2.9699  38.069  3.1768  59.439  2.4983 61.610  2.5782 -2.170723      3.590044  
1 1 1 1   6   14 o 154.475 4.6409 243.604 14.315  235.680 19.590  252.685 20.970  151.844 6.4506 157.107 6.6739 -5.262695      9.281783  
1 1 1 1   6   15 o 48.568  1.4548 23.625  1.4122  23.046  1.9549  24.258  2.0423  47.947  2.0386 49.189  2.0760 -1.242619      2.909557  
1 1 1 1   6   16 o 34.222  1.0614 11.722  0.7260  11.958  1.0489  11.506  1.0060  34.552  1.5179 33.893  1.4840 0.6583328      2.122825  
1 1 1 1   6   17 o 28.757  1.2175 8.4342  0.6471  7.9226  1.1448  8.6743  0.7844  28.088  2.0380 29.426  1.3328 -1.337849      2.435098  
1 1 1 1   6   18 o 65.657  1.9786 43.479  2.5905  41.902  3.5069  45.373  3.8433  64.371  2.7240 66.943  2.8706 -2.572021      3.957300  
1 1 1 1   6   20 o 40.250  1.2724 15.982  1.0014  14.695  1.2683  18.114  1.6320  38.176  1.6611 42.324  1.9280 -4.147999      2.544882  
1 1 1 1   6   21 o 36.229  1.4076 13.229  0.9831  13.788  1.6370  12.913  1.2296  36.748  2.2273 35.711  1.7216 1.036617       2.815113  
1 1 1 1   6   22 o 9.9734  1.4506 0.8029  0.2133  0.7005  0.2296  1.4506  0.5772  8.3256  1.3790 11.621  2.5527 -3.295657      2.901300  
1 1 1 1   6   23 o 10.383  1.4671 1.1122  0.2134  1.1053  0.2302  1.1545  0.5687  10.470  1.0996 10.296  2.7205 0.1731663      2.934283  
1 1 1 1   6   24 o 43.111  1.6451 19.720  1.3961  22.832  1.9365  16.354  2.0145  46.907  2.0642 39.315  2.5621 7.592476       3.290184  
1 1 1 1   6   25 o 13.952  0.9561 1.2295  0.2063  0.8408  0.2224  3.6328  0.5530  9.0880  1.2236 18.816  1.4695 -9.728364      1.912204  
1 1 1 1   6   26 o 8.5556  1.2748 0.3573  0.1959  0.0972  0.2131  1.7743  0.4974  4.1722  1.6748 12.939  1.9222 -8.766876      2.549510  
1 1 1 1   6   28 o 7.7926  3.1786 0.0000  0.0000  ?       ?       0.6225  0.7835  ?       ?      7.7926  3.1786 ?              ?         
1 1 1 1   6   29 o 10.923  1.7250 1.0041  0.2191  0.9116  0.2276  2.1856  0.8132  9.3169  1.2212 12.529  3.2266 -3.212212      3.449962  
1 1 1 1   6   30 o 5.9223  1.8027 0.1173  0.4340  0.5580  0.5350  -0.7308 0.7422  6.8848  2.6880 4.9598  2.4028 1.924983       3.605368  
1 1 1 1   6   31 o 9.8275  2.6052 1.3030  0.5205  1.3030  0.5205  ?       ?       9.8275  2.6052 ?       ?      ?              ?         
1 1 1 1   7   0  o 410.482 12.401 1734.69 101.801 1718.72 142.709 1751.24 145.261 408.609 17.463 412.355 17.614 -3.746185      24.80296  
1 1 1 1   7   1  o 206.706 6.1094 429.782 25.256  431.393 35.886  428.201 35.553  207.086 8.6644 206.326 8.6156 0.7605591      12.21888  
1 1 1 1   7   2  o 162.380 4.7801 264.197 15.512  258.087 21.436  270.914 22.475  160.417 6.6815 164.344 6.8377 -3.926956      9.560179  
1 1 1 1   7   3  o 229.801 6.7673 530.767 31.097  537.062 44.482  524.749 43.491  231.127 9.6229 228.475 9.5176 2.651520       13.53459  
1 1 1 1   7   4  o 154.043 4.5347 237.753 13.966  233.790 19.439  241.979 20.077  152.720 6.3644 155.366 6.4613 -2.645782      9.069347  
1 1 1 1   7   5  o 127.608 5.3175 162.883 13.532  156.032 18.314  171.119 20.081  124.676 7.3447 130.540 7.6914 -5.864510      10.63496  
1 1 1 1   7   6  o 62.424  2.6051 38.787  3.2370  41.283  4.8714  36.814  4.3316  64.209  3.7934 60.638  3.5717 3.570793       5.210248  
1 1 1 1   7   7  o 184.237 7.7550 343.129 28.502  358.939 42.155  329.814 38.685  188.078 11.207 180.396 10.722 7.681183       15.50992  
1 1 1 1   7   8  o 74.420  2.2078 55.370  3.2826  53.470  4.5161  57.498  4.7797  73.070  3.0903 75.770  3.1541 -2.699623      4.415640  
1 1 1 1   7   9  o 138.466 5.1348 185.292 12.684  175.676 14.722  212.991 24.986  132.114 5.5718 144.818 8.6267 -12.70427      10.26963  
1 1 1 1   7   10 o 189.277 5.6468 364.077 21.374  367.943 30.520  360.355 29.942  190.250 8.0211 188.305 7.9504 1.945160       11.29369  
1 1 1 1   7   11 o 144.911 4.3282 212.683 12.542  216.057 17.940  209.457 17.541  146.028 6.1427 143.794 6.0993 2.234573       8.656430  
1 1 1 1   7   12 o 28.550  0.9293 8.1582  0.5305  8.0020  0.7517  8.3133  0.7489  28.277  1.3291 28.823  1.2992 -0.5453587     1.858618  
1 1 1 1   7   13 o 161.903 4.8804 268.527 15.801  265.642 22.147  271.518 22.551  161.032 6.8767 162.775 6.9271 -1.742950      9.760840  
1 1 1 1   7   14 o 52.024  1.5513 27.130  1.6137  26.638  2.2483  27.652  2.3174  51.539  2.1811 52.509  2.2067 -0.9694252     3.102697  
1 1 1 1   7   15 o 46.372  1.3946 21.548  1.2930  21.834  1.8582  21.279  1.8003  46.669  1.9908 46.075  1.9536 0.5943680      2.789244  
1 1 1 1   7   16 o 67.028  1.9990 45.233  2.6785  44.294  3.7209  46.242  3.8588  66.310  2.8057 67.745  2.8481 -1.434616      3.997901  
1 1 1 1   7   17 o 26.708  1.2645 7.1473  0.6754  7.1473  0.6754  ?       ?       26.708  1.2645 ?       ?      ?              ?         
1 1 1 1   7   18 o 35.305  1.1075 12.477  0.7805  11.798  1.0647  13.267  1.1476  34.271  1.5533 36.339  1.5790 -2.068218      2.215011  
1 1 1 1   7   19 o 22.794  1.3080 4.2735  0.5366  8.6487  1.0399  2.6858  0.6265  29.282  1.7757 16.306  1.9210 12.97631       2.615975  
1 1 1 1   7   20 o 27.430  1.2772 7.2942  0.6668  6.6423  0.8108  8.6568  1.1723  25.654  1.5803 29.206  2.0069 -3.551279      2.554400  
1 1 1 1   7   21 o 15.196  0.9866 2.3201  0.2999  2.3201  0.2999  ?       ?       15.196  0.9866 ?       ?      ?              ?         
1 1 1 1   7   22 o 20.835  1.5782 0.0000  0.0000  ?       ?       4.4119  0.6576  ?       ?      20.835  1.5782 ?              ?         
1 1 1 1   7   23 o 44.124  1.4086 20.004  1.2405  21.427  1.8261  18.786  1.6903  45.566  2.0038 42.681  1.9802 2.885174       2.817164  
1 1 1 1   7   24 o 23.387  1.6224 6.6700  0.6079  7.7116  0.7178  4.0275  1.1432  27.537  1.3033 19.236  2.9715 8.300285       3.244727  
1 1 1 1   7   25 o 9.9569  1.3667 1.2259  0.2191  1.3638  0.2504  0.7750  0.4527  11.579  1.0815 8.3350  2.5105 3.243818       2.733490  
1 1 1 1   7   26 o 5.7970  1.4335 0.3612  0.2192  0.5139  0.2281  -1.4837 0.7928  6.8703  1.6735 4.7237  2.3279 2.146586       2.866960  
1 1 1 1   7   27 f 11.572  1.7959 1.7538  0.5424  3.2078  0.7230  -0.1191 0.8205  16.847  2.1456 6.2974  2.8804 10.54976       3.591737  
1 1 1 1   7   28 o 4.8966  1.5823 -0.1873 0.3314  0.0791  0.5533  -0.3363 0.4138  5.6907  2.5068 4.1025  1.9314 1.588233       3.164557  
1 1 1 1   7   29 o 12.415  1.3098 2.0158  0.2665  2.5652  0.3337  1.0483  0.4428  15.690  1.0634 9.1406  2.3940 6.549698       2.619528  
1 1 1 1   7   31 o 3.2325  1.5999 0.0000  0.0000  ?       ?       -0.7069 0.3849  ?       ?      3.2325  1.5999 ?              ?         
1 1 1 1   8   0  o 174.996 7.3015 308.168 25.553  306.336 35.910  310.047 36.370  174.473 10.291 175.519 10.361 -1.046173      14.60302  
1 1 1 1   8   1  o 85.426  3.5537 72.886  6.0590  70.223  8.2534  75.999  8.9230  83.741  4.9280 87.112  5.1216 -3.371384      7.107425  
1 1 1 1   8   2  o 239.529 10.057 580.206 48.156  570.800 66.891  590.325 69.384  237.543 14.080 241.515 14.364 -3.971970      20.11387  
1 1 1 1   8   3  o 195.096 5.7456 382.146 22.413  377.001 31.281  387.574 32.131  193.752 8.0725 196.439 8.1783 -2.686981      11.49124  
1 1 1 1   8   4  o 216.776 6.4218 473.023 27.840  473.849 39.614  472.217 39.134  216.956 9.1296 216.597 9.0338 0.3589783      12.84361  
1 1 1 1   8   5  o 118.434 3.5039 139.951 8.2711  133.027 11.151  148.419 12.332  115.200 4.8400 121.668 5.0679 -6.468163      7.007740  
1 1 1 1   8   6  o 103.998 4.3364 0.0000  0.0000  ?       ?       108.407 9.0195  ?       ?      103.998 4.3364 ?              ?         
1 1 1 1   8   7  o 77.648  2.2920 60.372  3.5584  59.535  4.9620  61.259  5.1058  77.095  3.2181 78.202  3.2645 -1.106575      4.584019  
1 1 1 1   8   8  o 73.273  2.1798 53.796  3.1943  53.493  4.5034  54.103  4.5317  73.065  3.0818 73.480  3.0836 -0.4152222     4.359588  
1 1 1 1   8   9  f 208.364 8.8128 442.824 36.725  442.824 36.725  ?       ?       208.364 8.8128 ?       ?      ?              ?         
1 1 1 1   8   10 o 39.085  1.1814 15.292  0.9235  15.189  1.3073  15.394  1.3048  38.955  1.6780 39.216  1.6636 -0.2615204     2.362895  
1 1 1 1   8   11 f 123.362 3.6735 153.664 9.0531  157.762 13.182  150.006 12.455  124.895 5.2770 121.828 5.1118 3.066391       7.346953  
1 1 1 1   8   12 o 84.885  2.5299 72.508  4.2938  73.048  6.1526  71.995  5.9952  85.188  3.6112 84.582  3.5440 0.6055298      5.059704  
1 1 1 1   8   13 o 85.474  2.5345 73.601  4.3327  73.342  6.1166  73.861  6.1382  85.323  3.5844 85.624  3.5844 -0.3011551     5.069091  
1 1 1 1   8   15 o 72.598  2.1626 53.102  3.1388  52.076  4.3651  54.200  4.5168  71.877  3.0365 73.319  3.0802 -1.442329      4.325259  
1 1 1 1   8   16 o 17.400  1.2127 3.0327  0.4220  3.0327  0.4220  ?       ?       17.400  1.2127 ?       ?      ?              ?         
1 1 1 1   8   17 o 49.801  2.1275 24.896  2.0972  23.260  2.7415  27.205  3.2562  47.888  2.8624 51.714  3.1483 -3.826065      4.254960  
1 1 1 1   8   18 o 24.223  1.2437 5.8900  0.6025  5.8900  0.6025  ?       ?       24.223  1.2437 ?       ?      ?              ?         
1 1 1 1   8   19 o 50.473  1.5341 25.755  1.5439  24.463  2.0867  27.318  2.2949  49.096  2.1251 51.850  2.2130 -2.754032      3.068147  
1 1 1 1   8   20 o 8.6234  1.1132 0.7479  0.1920  0.7479  0.1920  ?       ?       8.6234  1.1132 ?       ?      ?              ?         
1 1 1 1   8   21 o 30.474  1.0730 9.3686  0.6511  10.689  0.9562  8.2271  0.8891  32.478  1.4721 28.470  1.5615 4.007898       2.145997  
1 1 1 1   8   22 f 56.388  1.7768 33.283  2.0020  32.831  2.7668  33.779  2.9005  56.031  2.4690 56.746  2.5557 -0.7144470     3.553508  
1 1 1 1   8   23 o 29.286  1.4947 8.6642  0.7085  8.4725  0.7930  9.4233  1.5781  28.851  1.3742 29.722  2.6547 -0.8709106     2.989350  
1 1 1 1   8   24 o 11.588  1.8539 -0.0992 0.5743  -1.4304 0.6605  4.0251  1.1626  4.2100  2.0867 18.966  3.0649 -14.75572      3.707859  
1 1 1 1   8   25 o 13.125  2.6342 1.9645  0.6671  1.9645  0.6671  ?       ?       13.125  2.6342 ?       ?      ?              ?         
1 1 1 1   8   28 o 13.676  1.0747 1.9434  0.2939  1.9434  0.2939  ?       ?       13.676  1.0747 ?       ?      ?              ?         
1 1 1 1   8   29 o 4.6027  1.3335 -0.2501 0.1827  -0.4575 0.2042  0.5810  0.4088  2.3197  1.1517 6.8858  2.4056 -4.566148      2.667096  
1 1 1 1   8   30 o 6.0796  1.6912 0.4323  0.2130  0.4323  0.2130  ?       ?       6.0796  1.6912 ?       ?      ?              ?         
1 1 1 1   9   0  o 334.867 9.9464 1135.22 66.610  1142.27 94.877  1128.36 93.538  335.876 14.124 333.858 14.009 2.018311       19.89286  
1 1 1 1   9   1  o 249.740 7.3858 627.352 36.840  647.842 53.824  609.293 50.531  253.539 10.615 245.941 10.273 7.598572       14.77166  
1 1 1 1   9   2  o 164.666 4.8509 272.139 15.974  269.883 22.387  274.478 22.799  163.974 6.8264 165.358 6.8937 -1.383820      9.701711  
1 1 1 1   9   3  o 290.486 8.6472 855.377 50.207  837.828 69.541  874.484 72.561  287.421 12.097 293.551 12.359 -6.130402      17.29442  
1 1 1 1   9   4  o 120.469 3.5450 145.545 8.5413  145.576 12.085  145.514 12.073  120.482 5.0154 120.457 5.0113 0.2522278E-01  7.089998  
1 1 1 1   9   5  o 75.208  2.2155 56.606  3.3311  55.598  4.6300  57.688  4.7962  74.515  3.1067 75.901  3.1595 -1.385757      4.431096  
1 1 1 1   9   6  o 256.666 9.5692 674.341 45.674  695.529 81.566  664.662 55.127  258.125 15.800 255.207 10.801 2.918518       19.13848  
1 1 1 1   9   7  o 187.852 5.5896 357.763 20.998  360.879 29.964  354.757 29.435  188.644 7.9419 187.061 7.8677 1.582825       11.17919  
1 1 1 1   9   8  o 180.504 5.3934 330.668 19.461  324.885 27.025  336.897 28.048  178.892 7.5534 182.115 7.7007 -3.223358      10.78678  
1 1 1 1   9   9  o 144.523 5.2606 215.402 14.614  222.601 18.481  203.391 23.873  148.192 6.2354 140.855 8.4743 7.337799       10.52112  
1 1 1 1   9   10 o 89.105  2.6511 79.854  4.7240  79.874  6.7292  79.834  6.6332  89.112  3.7757 89.098  3.7224 0.1486206E-01  5.302100  
1 1 1 1   9   11 o 62.297  1.8466 38.939  2.3005  39.132  3.2792  38.751  3.2282  62.448  2.6256 62.146  2.5973 0.3020477      3.693156  
1 1 1 1   9   12 o 54.623  1.6273 29.919  1.7773  30.286  2.5493  29.571  2.4792  54.948  2.3197 54.299  2.2829 0.6497116      3.254686  
1 1 1 1   9   13 o 45.882  1.3833 20.981  1.2635  22.277  1.8999  19.953  1.6918  47.143  2.0150 44.622  1.8957 2.520622       2.766585  
1 1 1 1   9   14 o 38.770  1.6613 14.755  1.2619  13.514  1.6039  16.773  2.0444  36.689  2.1858 40.850  2.5023 -4.161144      3.322509  
1 1 1 1   9   15 o 53.489  2.0476 26.041  1.8444  23.915  2.0680  34.313  4.0783  48.785  2.1195 58.194  3.5041 -9.409168      4.095182  
1 1 1 1   9   16 o 26.061  0.8801 6.7571  0.4569  6.2244  0.6138  7.4193  0.6843  24.918  1.2316 27.204  1.2577 -2.285358      1.760296  
1 1 1 1   9   18 o 68.142  2.0784 47.304  2.8178  44.477  3.7597  50.926  4.2562  65.887  2.8532 70.398  3.0229 -4.511826      4.156755  
1 1 1 1   9   19 o 34.918  1.0941 12.316  0.7640  12.135  1.0815  12.496  1.0794  34.660  1.5602 35.177  1.5343 -0.5172691     2.188191  
1 1 1 1   9   20 o 6.1064  1.1312 0.3798  0.1417  0.2705  0.1895  0.5186  0.2136  5.1925  1.6363 7.0202  1.5624 -1.827693      2.262439  
1 1 1 1   9   21 o 38.610  1.7681 15.549  1.3634  15.135  1.9629  15.934  1.8951  38.064  2.5784 39.155  2.4200 -1.091167      3.536217  
1 1 1 1   9   22 o 26.601  1.3817 6.3869  0.6509  9.3910  1.3522  5.4808  0.7426  30.032  2.2513 23.170  1.6026 6.861456       2.763393  
1 1 1 1   9   23 o 6.6886  1.6342 0.4784  0.2170  0.4784  0.2170  ?       ?       6.6886  1.6342 ?       ?      ?              ?         
1 1 1 1   9   24 o 5.1699  2.2809 0.0000  0.0000  ?       ?       -0.0629 0.4605  ?       ?      5.1699  2.2809 ?              ?         
1 1 1 1   9   25 o 9.4514  1.1155 1.3231  0.2661  2.2605  0.3241  -0.6146 0.4660  14.863  1.0904 4.0400  1.9464 10.82269       2.230979  
1 1 1 1   9   26 o 6.9561  2.4836 0.0000  0.0000  ?       ?       0.5501  0.4379  ?       ?      6.9561  2.4836 ?              ?         
1 1 1 1   9   27 o 13.868  1.0741 1.9969  0.2979  1.9969  0.2979  ?       ?       13.868  1.0741 ?       ?      ?              ?         
1 1 1 1   9   29 o 2.2228  1.1164 -0.5895 0.2171  -0.5895 0.2171  ?       ?       2.2228  1.1164 ?       ?      ?              ?         
1 1 1 1   10  0  o 138.610 4.0810 192.691 11.312  190.724 15.830  194.742 16.169  137.890 5.7402 139.331 5.8024 -1.440094      8.162002  
1 1 1 1   10  1  o 98.384  2.9058 96.675  5.7052  101.202 8.4115  92.818  7.7641  100.508 4.1845 96.261  4.0329 4.247139       5.811547  
1 1 1 1   10  2  o 120.753 3.5566 146.235 8.5892  145.592 12.103  146.887 12.192  120.486 5.0224 121.019 5.0372 -0.5332870     7.113222  
1 1 1 1   10  3  o 156.447 4.6338 246.052 14.495  242.363 20.212  249.960 20.799  155.246 6.5095 157.649 6.5965 -2.402634      9.267599  
1 1 1 1   10  4  o 127.182 3.7698 162.491 9.5890  162.894 13.600  162.092 13.522  127.338 5.3401 127.026 5.3225 0.3120270      7.539647  
1 1 1 1   10  5  o 218.630 6.5233 486.083 28.518  491.672 40.818  480.754 39.861  219.834 9.2838 217.427 9.1666 2.407761       13.04667  
1 1 1 1   10  6  o 127.388 3.7646 163.340 9.5897  165.108 13.706  161.646 13.422  128.058 5.3516 126.717 5.2960 1.340912       7.529117  
1 1 1 1   10  7  o 138.953 4.1235 194.897 11.456  191.700 15.964  198.291 16.449  137.787 5.7931 140.118 5.8696 -2.330856      8.246955  
1 1 1 1   10  8  f 168.425 5.0436 288.816 16.986  285.514 23.731  292.285 24.323  167.458 7.0856 169.392 7.1796 -1.933624      10.08727  
1 1 1 1   10  9  o 33.230  1.0353 10.947  0.6826  11.858  1.0477  10.275  0.8997  34.419  1.5219 32.041  1.4040 2.377686       2.070617  
1 1 1 1   10  10 o 39.292  1.6614 15.479  1.3051  15.377  1.8185  15.587  1.8742  39.160  2.3219 39.424  2.3769 -0.2636108     3.322767  
1 1 1 1   10  11 o 9.8126  1.2626 1.0377  0.1924  1.0746  0.2158  0.8947  0.4248  10.363  1.0413 9.2619  2.3006 1.101356       2.525240  
1 1 1 1   10  12 o 76.261  2.2600 58.258  3.4361  55.609  4.6426  61.467  5.1098  74.362  3.1216 78.159  3.2688 -3.797554      4.519936  
1 1 1 1   10  13 o 85.131  2.5350 73.215  4.3161  73.426  6.1127  73.006  6.0952  85.253  3.5850 85.009  3.5850 0.2440338      5.069975  
1 1 1 1   10  14 o 58.194  1.7406 34.033  2.0236  35.063  2.9461  33.113  2.7844  59.021  2.4958 57.367  2.4268 1.654079       3.481157  
1 1 1 1   10  15 o 40.717  1.2451 16.563  1.0102  15.620  1.3596  17.726  1.5095  39.434  1.7239 42.000  1.7970 -2.565895      2.490238  
1 1 1 1   10  16 o 31.705  1.0339 9.9637  0.6470  10.892  1.0167  9.3319  0.8387  32.921  1.5441 30.488  1.3755 2.433172       2.067879  
1 1 1 1   10  17 o 39.356  1.2246 15.613  0.9636  15.137  1.3438  16.116  1.3826  38.739  1.7344 39.973  1.7294 -1.233803      2.449260  
1 1 1 1   10  18 f 38.529  1.7415 15.150  1.3319  15.547  2.0210  14.845  1.7709  38.925  2.5960 38.133  2.3220 0.7917786      3.482952  
1 1 1 1   10  19 o 18.822  1.2983 3.4265  0.4074  3.9242  0.8867  3.2933  0.4587  19.567  2.2657 18.077  1.2686 1.490141       2.596686  
1 1 1 1   10  20 o 8.2000  1.0022 0.6995  0.1548  1.0500  0.2289  0.4043  0.2101  10.205  1.1217 6.1954  1.6611 4.009139       2.004318  
1 1 1 1   10  21 o 23.639  1.1637 0.0000  0.0000  ?       ?       5.6482  0.5502  ?       ?      23.639  1.1637 ?              ?         
1 1 1 1   10  22 o 20.804  1.0961 4.6725  0.4303  5.6380  0.5669  3.3595  0.6611  23.577  1.2022 18.032  1.8331 5.544785       2.192123  
1 1 1 1   10  23 o 19.825  1.6680 2.6670  0.3371  2.4611  0.3458  6.6237  1.5159  15.552  1.1118 24.099  3.1453 -8.546560      3.336015  
1 1 1 1   10  24 o 8.7815  1.2668 0.7917  0.2225  0.7917  0.2225  ?       ?       8.7815  1.2668 ?       ?      ?              ?         
1 1 1 1   10  25 o 16.848  1.1020 2.9290  0.3713  2.9290  0.3713  ?       ?       16.848  1.1020 ?       ?      ?              ?         
1 1 1 1   10  26 o 4.4406  2.0584 0.0000  0.0000  ?       ?       -0.2465 0.4361  ?       ?      4.4406  2.0584 ?              ?         
1 1 1 1   10  27 o 5.7926  1.7350 0.3800  0.2167  0.3800  0.2167  ?       ?       5.7926  1.7350 ?       ?      ?              ?         
1 1 1 1   10  28 o 4.9030  1.2886 0.2296  0.1917  0.3855  0.2167  -0.3323 0.4113  5.7835  1.7356 4.0225  1.9051 1.760950       2.577188  
1 1 1 1   10  29 o 8.0526  1.5110 0.7422  0.2344  0.7422  0.2344  ?       ?       8.0526  1.5110 ?       ?      ?              ?         
1 1 1 1   11  0  o 104.547 3.0775 109.561 6.4344  108.870 9.0417  110.271 9.1588  104.214 4.3381 104.880 4.3663 -0.6667633     6.154952  
1 1 1 1   11  1  o 220.495 6.5579 492.048 28.912  484.887 40.327  499.622 41.473  218.863 9.2128 222.127 9.3354 -3.264374      13.11580  
1 1 1 1   11  2  o 118.837 3.5025 141.797 8.3242  140.893 11.708  142.720 11.838  118.455 4.9420 119.219 4.9646 -0.7631989     7.005023  
1 1 1 1   11  3  o 128.148 3.7823 164.788 9.6765  159.324 13.218  171.098 14.205  125.878 5.2502 130.419 5.4459 -4.541344      7.564542  
1 1 1 1   11  4  o 49.469  1.8028 24.299  1.6657  23.933  2.0145  25.091  2.9617  48.897  2.0599 50.040  2.9593 -1.143433      3.605654  
1 1 1 1   11  5  o 112.595 3.3226 127.490 7.4812  126.248 10.479  128.780 10.684  112.039 4.6765 113.151 4.7211 -1.111824      6.645253  
1 1 1 1   11  6  o 160.750 6.8764 266.233 22.091  272.693 31.997  260.350 30.537  162.553 9.8421 158.948 9.6059 3.604736       13.75282  
1 1 1 1   11  7  o 115.094 4.8620 134.145 11.146  127.633 14.974  142.236 16.692  112.034 6.6828 118.155 7.0638 -6.120636      9.724000  
1 1 1 1   11  8  o 41.737  1.7637 16.246  1.3887  14.078  1.6636  21.227  2.5220  37.480  2.2193 45.995  2.7416 -8.514977      3.527303  
1 1 1 1   11  9  o 167.223 5.0415 287.003 16.860  289.225 24.009  284.841 23.681  167.848 7.1519 166.598 7.1074 1.250061       10.08290  
1 1 1 1   11  10 o 76.664  2.2772 59.130  3.4915  58.937  4.9372  59.322  4.9384  76.538  3.2253 76.789  3.2155 -0.2512207     4.554389  
1 1 1 1   11  11 o 66.881  1.9849 44.935  2.6551  44.833  3.7540  45.037  3.7556  66.805  2.8097 66.957  2.8045 -0.1526947     3.969841  
1 1 1 1   11  12 o 126.342 3.7949 163.272 9.5864  165.572 13.753  161.098 13.369  127.186 5.4069 125.498 5.3264 1.687592       7.589756  
1 1 1 1   11  13 o 35.913  1.1214 12.914  0.8040  13.208  1.1780  12.658  1.1001  36.293  1.6229 35.533  1.5480 0.7600212      2.242761  
1 1 1 1   11  14 o 65.343  1.9527 43.177  2.5518  43.151  3.6175  43.204  3.6003  65.321  2.7690 65.365  2.7540 -0.4380035E-01 3.905356  
1 1 1 1   11  15 o 22.165  1.3128 4.3200  0.4834  6.1332  1.1053  3.8911  0.5376  24.641  2.2428 19.689  1.3651 4.951855       2.625593  
1 1 1 1   11  16 o 26.956  1.4587 7.4306  0.7733  5.8920  1.0932  8.9715  1.0940  24.100  2.2680 29.812  1.8348 -5.711882      2.917307  
1 1 1 1   11  17 o 19.593  1.1025 3.8563  0.4320  3.8563  0.4320  ?       ?       19.593  1.1025 ?       ?      ?              ?         
1 1 1 1   11  18 o 33.459  1.0660 10.795  0.6865  13.251  1.1802  9.5391  0.8440  36.172  1.6313 30.747  1.3725 5.425352       2.131907  
1 1 1 1   11  19 o 4.1723  1.5481 0.1375  0.1718  0.1375  0.1718  ?       ?       4.1723  1.5481 ?       ?      ?              ?         
1 1 1 1   11  20 o 12.227  0.7208 1.5015  0.1759  1.4212  0.2392  1.5959  0.2594  11.874  1.0074 12.580  1.0310 -0.7062826     1.441517  
1 1 1 1   11  21 o 28.561  0.9744 8.3122  0.5560  7.8443  0.7851  8.7829  0.7874  27.741  1.4151 29.382  1.3400 -1.641554      1.948897  
1 1 1 1   11  24 o 12.777  1.3558 2.1563  0.2832  3.0300  0.3650  0.8355  0.4488  17.168  1.0631 8.3853  2.4944 8.783045       2.711508  
1 1 1 1   11  25 o 18.681  0.9739 3.6300  0.3518  3.5235  0.4420  3.8141  0.5813  18.419  1.1999 18.942  1.5343 -0.5223446     1.947797  
1 1 1 1   11  26 o 2.5196  1.2323 -0.3674 0.2073  -0.3674 0.2073  ?       ?       2.5196  1.2323 ?       ?      ?              ?         
1 1 1 1   11  27 o 6.4415  1.3463 -0.2206 0.2072  -0.5572 0.2279  1.3861  0.4979  2.3754  1.1844 10.508  2.4181 -8.132157      2.692631  
1 1 1 1   11  28 o 8.1734  1.3779 0.4804  0.1906  0.2690  0.2084  1.5621  0.4714  4.9885  1.7199 11.358  2.1531 -6.369635      2.755711  
1 1 1 1   11  29 o 9.4081  1.2403 0.9585  0.2334  0.9585  0.2334  ?       ?       9.4081  1.2403 ?       ?      ?              ?         
1 1 1 1   12  0  o 30.993  1.3117 9.5890  0.8119  10.036  1.1884  9.1974  1.1118  31.669  1.8763 30.317  1.8335 1.352207       2.623398  
1 1 1 1   12  1  o 136.421 5.7405 188.781 15.662  189.594 22.243  187.981 22.058  136.709 8.1352 136.134 8.1014 0.5749512      11.48103  
1 1 1 1   12  2  o 35.706  1.5011 12.666  1.0651  11.965  1.4135  13.586  1.6200  34.573  2.0442 36.838  2.1988 -2.265633      3.002281  
1 1 1 1   12  3  o 86.718  3.1371 75.590  5.1327  75.587  6.2917  75.596  8.8746  86.790  3.6247 86.646  5.1212 0.1441116      6.274142  
1 1 1 1   12  4  o 156.992 4.6701 249.544 14.647  242.898 20.154  256.984 21.324  154.810 6.5092 159.173 6.6985 -4.363129      9.340207  
1 1 1 1   12  5  o 39.955  1.5054 16.140  1.1281  15.555  1.9556  16.432  1.3810  39.395  2.4821 40.515  1.7043 -1.120106      3.010874  
1 1 1 1   12  6  o 168.082 5.0392 288.364 16.938  291.351 24.205  285.498 23.710  168.916 7.1647 167.248 7.0882 1.668564       10.07847  
1 1 1 1   12  7  o 81.168  2.4017 66.144  3.8938  68.271  5.6825  64.261  5.3461  82.389  3.4485 79.947  3.3436 2.442581       4.803314  
1 1 1 1   12  8  o 136.197 5.7604 188.811 15.691  188.811 15.691  ?       ?       136.197 5.7604 ?       ?      ?              ?         
1 1 1 1   12  9  o 51.750  1.5440 26.854  1.5977  27.022  2.2859  26.693  2.2340  51.907  2.2019 51.593  2.1650 0.3141136      3.087979  
1 1 1 1   12  11 o 82.492  3.0204 69.072  4.6995  69.025  5.7611  69.166  8.1243  82.659  3.4849 82.324  4.9343 0.3340759      6.040869  
1 1 1 1   12  12 o 17.394  1.6972 3.3950  0.4539  2.5849  0.9439  3.6386  0.5176  15.731  3.1109 19.056  1.3582 -3.325442      3.394487  
1 1 1 1   12  13 o 46.162  1.8013 20.077  1.4214  24.357  3.0246  18.864  1.6104  49.003  3.0862 43.321  1.8586 5.682793       3.602625  
1 1 1 1   12  14 o 38.059  1.6799 14.567  1.2787  14.567  1.2787  ?       ?       38.059  1.6799 ?       ?      ?              ?         
1 1 1 1   12  15 o 3.2768  1.4072 -0.0125 0.1659  -0.0125 0.1659  ?       ?       3.2768  1.4072 ?       ?      ?              ?         
1 1 1 1   12  16 o 23.676  0.8318 5.6386  0.3935  5.5048  0.5652  5.7644  0.5481  23.401  1.2078 23.952  1.1441 -0.5517979     1.663612  
1 1 1 1   12  17 o 35.305  1.1159 12.525  0.7831  13.380  1.1881  11.868  1.0413  36.348  1.6344 34.262  1.5197 2.085888       2.231706  
1 1 1 1   12  18 f 4.1008  1.6589 0.0000  0.0000  ?       ?       0.0749  0.2114  ?       ?      4.1008  1.6589 ?              ?         
1 1 1 1   12  19 o 22.214  0.8174 4.8816  0.3582  5.6066  0.5665  4.3987  0.4623  23.551  1.2027 20.877  1.1072 2.673479       1.634730  
1 1 1 1   12  20 o 27.161  1.2755 0.0000  0.0000  ?       ?       7.4877  0.6929  ?       ?      27.161  1.2755 ?              ?         
1 1 1 1   12  21 o 16.996  1.0594 0.0000  0.0000  ?       ?       2.9276  0.3601  ?       ?      16.996  1.0594 ?              ?         
1 1 1 1   12  23 o 4.4370  1.1191 0.0940  0.1585  0.3646  0.2086  -0.2756 0.2438  5.7941  1.6942 3.0799  1.4625 2.714262       2.238164  
1 1 1 1   12  24 o 19.518  1.1220 4.1321  0.4316  4.7673  0.6007  3.4547  0.6204  21.222  1.4154 17.814  1.7414 3.407667       2.244031  
1 1 1 1   12  26 o 7.6855  2.4957 0.0000  0.0000  ?       ?       0.7503  0.4382  ?       ?      7.6855  2.4957 ?              ?         
1 1 1 1   12  27 o 4.5478  1.7141 0.2027  0.2123  0.2027  0.2123  ?       ?       4.5478  1.7141 ?       ?      ?              ?         
1 1 1 1   13  0  o 155.046 4.6021 243.017 14.268  239.771 19.930  246.429 20.435  153.994 6.4710 156.098 6.5455 -2.103607      9.204211  
1 1 1 1   13  1  o 76.082  2.2459 57.806  3.4058  55.197  4.5938  60.990  5.0750  74.190  3.0960 77.974  3.2543 -3.784126      4.491732  
1 1 1 1   13  2  f 50.923  1.5278 25.860  1.5520  24.441  2.1049  27.551  2.2974  49.400  2.1305 52.446  2.1902 -3.046356      3.055505  
1 1 1 1   13  3  o 62.484  1.8497 39.138  2.3114  38.744  3.2520  39.540  3.2860  62.166  2.6155 62.802  2.6161 -0.6356468     3.699351  
1 1 1 1   13  4  o 145.597 4.3372 215.132 12.626  211.967 17.587  218.498 18.136  144.510 6.0850 146.685 6.1820 -2.174774      8.674384  
1 1 1 1   13  5  o 184.341 6.8978 358.347 24.343  341.835 40.138  367.955 30.617  179.733 11.166 188.949 8.1019 -9.216400      13.79559  
1 1 1 1   13  6  o 41.309  1.2455 17.084  1.0284  17.312  1.4848  16.873  1.4257  41.573  1.7858 41.045  1.7368 0.5278893      2.491088  
1 1 1 1   13  7  o 40.627  1.5050 16.368  1.1464  16.040  1.3900  17.064  2.0275  40.016  1.7368 41.237  2.4583 -1.220890      3.009924  
1 1 1 1   13  8  o 42.517  1.8554 17.899  1.5535  19.548  2.4607  16.805  2.0032  44.113  2.7891 40.922  2.4476 3.190453       3.710796  
1 1 1 1   13  9  o 12.940  1.8162 2.2612  0.3755  0.8065  0.8149  2.6535  0.4232  9.5990  3.3920 16.281  1.2996 -6.681539      3.632420  
1 1 1 1   13  11 o 53.300  1.6137 28.572  1.7201  28.429  2.4188  28.717  2.4467  53.166  2.2747 53.433  2.2895 -0.2670975     3.227405  
1 1 1 1   13  12 o 67.637  2.0292 46.331  2.7441  47.035  3.9417  45.668  3.8227  68.129  2.8928 67.146  2.8466 0.9835358      4.058474  
1 1 1 1   13  13 o 15.226  1.0174 0.0000  0.0000  ?       ?       2.3233  0.3098  ?       ?      15.226  1.0174 ?              ?         
1 1 1 1   13  14 o 17.888  1.0097 0.0000  0.0000  ?       ?       3.2088  0.3612  ?       ?      17.888  1.0097 ?              ?         
1 1 1 1   13  15 o 20.329  0.7588 4.1478  0.3083  4.2034  0.4451  4.0964  0.4275  20.458  1.0878 20.199  1.0582 0.2597713      1.517623  
1 1 1 1   13  16 f 23.188  1.2294 5.4154  0.5701  5.4154  0.5701  ?       ?       23.188  1.2294 ?       ?      ?              ?         
1 1 1 1   13  17 o 16.135  0.7333 2.5654  0.2341  2.1891  0.3067  3.0911  0.3624  14.746  1.0399 17.523  1.0342 -2.777190      1.466561  
1 1 1 1   13  18 o 16.359  1.0311 0.0000  0.0000  ?       ?       2.6967  0.3373  ?       ?      16.359  1.0311 ?              ?         
1 1 1 1   13  19 o 24.805  1.3315 6.2483  0.6606  6.2483  0.6606  ?       ?       24.805  1.3315 ?       ?      ?              ?         
1 1 1 1   13  21 o 3.7477  1.1447 -0.0118 0.1581  0.1384  0.1656  -1.5434 0.5288  4.0947  1.5197 3.4007  1.7122 0.6939275      2.289397  
1 1 1 1   13  22 o 9.8674  1.5752 0.0000  0.0000  ?       ?       1.0190  0.3109  ?       ?      9.8674  1.5752 ?              ?         
1 1 1 1   13  24 o 11.897  1.1926 0.0000  0.0000  ?       ?       1.4787  0.2838  ?       ?      11.897  1.1926 ?              ?         
1 1 1 1   13  25 o 2.5664  1.2528 -0.3589 0.2115  -0.3589 0.2115  ?       ?       2.5664  1.2528 ?       ?      ?              ?         
1 1 1 1   13  26 o 5.2158  2.6370 0.0000  0.0000  ?       ?       -2.7455 1.3578  ?       ?      5.2158  2.6370 ?              ?         
1 1 1 1   13  27 o 4.9499  1.7490 -1.2119 0.6606  -1.1819 0.8060  -1.2731 1.1529  4.5427  2.2598 5.3571  2.6702 -0.8144097     3.498080  
1 1 1 1   14  0  o 74.820  2.2068 56.117  3.2993  54.715  4.5513  57.670  4.7896  73.840  3.0819 75.801  3.1593 -1.960938      4.413537  
1 1 1 1   14  1  o 46.721  1.3982 21.815  1.3049  20.949  1.7913  22.795  1.9048  45.735  1.9583 47.707  1.9963 -1.971962      2.796463  
1 1 1 1   14  2  o 88.869  3.7457 78.973  6.5960  73.337  8.6487  86.810  10.198  85.167  5.0775 92.571  5.5081 -7.404099      7.491355  
1 1 1 1   14  3  o 90.001  3.7922 81.658  6.7967  77.476  9.1167  86.891  10.198  87.455  5.2122 92.547  5.5095 -5.092163      7.584308  
1 1 1 1   14  4  o 97.094  4.1085 95.920  7.9779  95.281  11.222  96.572  11.343  96.771  5.7984 97.417  5.8221 -0.6464844     8.216968  
1 1 1 1   14  5  o 51.143  1.5282 26.214  1.5628  25.762  2.1804  26.691  2.2410  50.691  2.1507 51.595  2.1717 -0.9038811     3.056421  
1 1 1 1   14  6  o 22.114  0.7679 4.8377  0.3362  5.2775  0.5214  4.5246  0.4399  22.964  1.1352 21.264  1.0344 1.699659       1.535766  
1 1 1 1   14  7  o 92.146  2.7394 85.543  5.0429  83.311  6.9377  88.043  7.3429  90.885  3.8168 93.407  3.9306 -2.521629      5.478803  
1 1 1 1   14  8  o 57.931  1.7321 33.712  2.0065  34.024  2.8690  33.413  2.8072  58.191  2.4651 57.671  2.4338 0.5207596      3.464136  
1 1 1 1   14  9  o 33.581  1.0565 11.260  0.7082  10.538  0.9683  12.091  1.0386  32.427  1.4930 34.734  1.4951 -2.306953      2.112925  
1 1 1 1   14  10 o 35.006  1.1030 12.269  0.7715  11.594  1.0680  13.007  1.1157  33.999  1.5707 36.013  1.5490 -2.014275      2.205992  
1 1 1 1   14  11 f 22.848  0.8327 5.1520  0.3721  5.6059  0.6025  4.8723  0.4730  23.644  1.2741 22.052  1.0725 1.592230       1.665454  
1 1 1 1   14  12 o 44.219  1.3745 19.699  1.2149  19.167  1.6842  20.276  1.7543  43.600  1.9314 44.839  1.9562 -1.238434      2.748985  
1 1 1 1   14  13 o 44.817  1.3755 20.284  1.2323  19.558  1.7109  21.066  1.7763  43.985  1.9448 45.649  1.9456 -1.663811      2.750961  
1 1 1 1   14  14 o 18.244  0.7307 3.3308  0.2657  3.4679  0.3956  3.2181  0.3587  18.583  1.0644 17.906  1.0015 0.6774979      1.461475  
1 1 1 1   14  15 o 34.716  1.1062 12.075  0.7610  13.035  1.1740  11.380  0.9994  35.875  1.6362 33.556  1.4892 2.318863       2.212396  
1 1 1 1   14  16 o 13.436  0.9634 1.8158  0.2589  1.8158  0.2589  ?       ?       13.436  0.9634 ?       ?      ?              ?         
1 1 1 1   14  17 o 13.952  0.7432 1.8009  0.1987  1.3756  0.2432  2.6526  0.3442  11.683  1.0410 16.221  1.0610 -4.538267      1.486438  
1 1 1 1   14  18 o 9.7259  1.2425 0.7886  0.1786  0.6975  0.1930  1.3336  0.4723  8.3042  1.1620 11.148  2.1966 -2.843410      2.484983  
1 1 1 1   14  19 f 19.301  0.7741 3.7744  0.2985  3.5597  0.4192  3.9953  0.4252  18.738  1.1187 19.863  1.0703 -1.124868      1.548197  
1 1 1 1   14  20 o 13.125  1.0829 0.0000  0.0000  ?       ?       1.7536  0.2843  ?       ?      13.125  1.0829 ?              ?         
1 1 1 1   14  21 o 17.289  0.7677 2.9864  0.2619  3.4562  0.4134  2.6713  0.3386  18.388  1.1242 16.190  1.0456 2.198463       1.535323  
1 1 1 1   14  23 o 25.824  1.7776 0.0000  0.0000  ?       ?       7.2845  0.9181  ?       ?      25.824  1.7776 ?              ?         
1 1 1 1   14  24 o 4.9912  1.6110 0.0373  0.2679  -0.6948 0.8391  0.1204  0.2827  5.4077  2.6068 4.5747  1.8937 0.8330545      3.222056  
1 1 1 1   15  0  o 58.897  1.7475 34.792  2.0585  34.656  2.9141  34.927  2.9081  58.782  2.4788 59.013  2.4639 -0.2309189     3.495043  
1 1 1 1   15  1  o 48.636  2.0332 0.0000  0.0000  ?       ?       23.705  1.9777  ?       ?      48.636  2.0332 ?              ?         
1 1 1 1   15  2  f 24.417  0.7940 5.8395  0.3830  5.1843  0.4965  6.8021  0.6019  22.762  1.0907 26.072  1.1543 -3.309723      1.588079  
1 1 1 1   15  3  o 29.512  0.9222 8.6946  0.5436  8.2302  0.7463  9.2193  0.7933  28.674  1.3014 30.349  1.3070 -1.674051      1.844440  
1 1 1 1   15  4  o 66.622  1.9845 44.587  2.6436  44.940  3.7873  44.251  3.6917  66.877  2.8315 66.368  2.7813 0.5083847      3.968999  
1 1 1 1   15  6  f 46.816  1.4072 21.980  1.3175  21.787  1.8606  22.173  1.8659  46.610  1.9960 47.022  1.9841 -0.4118614     2.814324  
1 1 1 1   15  7  o 44.487  1.3508 19.857  1.2018  19.491  1.6947  20.227  1.7045  44.074  1.9226 44.901  1.8980 -0.8262024     2.701634  
1 1 1 1   15  8  o 89.894  2.7371 81.002  4.8594  75.496  6.3085  89.035  7.6201  86.266  3.6564 93.521  4.0740 -7.254898      5.474218  
1 1 1 1   15  9  o 55.926  1.6770 31.528  1.8756  31.463  2.6679  31.592  2.6373  55.866  2.3878 55.987  2.3553 -0.1209526     3.353925  
1 1 1 1   15  10 o 43.627  1.3434 19.161  1.1711  19.131  1.6910  19.189  1.6236  43.588  1.9397 43.666  1.8591 -0.7878494E-01 2.686773  
1 1 1 1   15  11 o 45.985  1.4086 21.354  1.2953  21.050  1.8388  21.654  1.8249  45.655  2.0138 46.314  1.9702 -0.6597290     2.817250  
1 1 1 1   15  12 o 64.916  1.9820 42.788  2.5581  40.063  3.4008  46.338  3.8821  62.601  2.7163 67.230  2.8871 -4.629276      3.964032  
1 1 1 1   15  13 o 18.221  0.7369 3.1078  0.2591  2.4502  0.3203  4.3542  0.4409  15.621  1.0252 20.821  1.0589 -5.200176      1.473871  
1 1 1 1   15  14 o 45.805  1.9940 21.783  1.8267  21.936  2.5857  21.630  2.5809  45.971  2.8124 45.639  2.8275 0.3313713      3.988007  
1 1 1 1   15  15 o 7.5241  1.0760 -0.0961 0.1509  -0.2945 0.1591  1.6789  0.4758  2.2312  1.0887 12.817  1.8563 -10.58590      2.151994  
1 1 1 1   15  16 o 15.977  0.7466 2.5736  0.2386  2.5824  0.3394  2.5650  0.3354  16.004  1.0604 15.951  1.0512 0.5266380E-01  1.493164  
1 1 1 1   15  17 o 11.349  1.1644 0.0000  0.0000  ?       ?       1.3030  0.2643  ?       ?      11.349  1.1644 ?              ?         
1 1 1 1   15  18 o 33.144  1.4794 0.0000  0.0000  ?       ?       11.249  0.9807  ?       ?      33.144  1.4794 ?              ?         
1 1 1 1   15  19 f 17.775  1.1244 3.2201  0.3997  3.2201  0.3997  ?       ?       17.775  1.1244 ?       ?      ?              ?         
1 1 1 1   15  20 o 8.6880  1.0406 0.7259  0.1690  0.5880  0.2039  1.0287  0.3021  7.4276  1.4235 9.9483  1.5181 -2.520679      2.081159  
1 1 1 1   15  22 o 11.932  3.5807 2.0250  0.9222  2.0250  0.9222  ?       ?       11.932  3.5807 ?       ?      ?              ?         
1 1 1 1   15  23 o 13.708  1.0901 1.9549  0.2989  1.9549  0.2989  ?       ?       13.708  1.0901 ?       ?      ?              ?         
1 1 1 1   15  24 o 4.2408  1.6941 0.1321  0.2166  0.1321  0.2166  ?       ?       4.2408  1.6941 ?       ?      ?              ?         
1 1 1 1   15  26 o 5.5062  1.4631 0.2177  0.1821  0.1107  0.2021  0.6793  0.4197  3.9659  1.6154 7.0464  2.4398 -3.080476      2.926108  
1 1 1 1   16  0  o 85.024  2.5155 72.790  4.2762  71.668  5.9553  73.984  6.1439  84.353  3.5300 85.696  3.5847 -1.342690      5.031041  
1 1 1 1   16  1  o 115.002 3.4246 134.101 7.8761  132.978 11.051  135.259 11.228  114.519 4.8251 115.485 4.8610 -0.9661865     6.849202  
1 1 1 1   16  2  f 30.842  0.9562 9.5216  0.5897  9.2789  0.8298  9.7694  0.8383  30.445  1.3628 31.240  1.3417 -0.7947540     1.912374  
1 1 1 1   16  4  o 85.629  3.0995 75.569  5.1492  68.940  8.1405  79.990  6.6482  82.282  4.9467 88.975  3.7360 -6.693016      6.198946  
1 1 1 1   16  5  o 47.761  1.4453 22.794  1.3738  23.897  2.0660  21.919  1.8394  48.786  2.1174 46.736  1.9678 2.049820       2.890643  
1 1 1 1   16  6  o 24.665  0.8530 6.0980  0.4196  5.5354  0.5892  6.6771  0.5978  23.508  1.2533 25.822  1.1575 -2.313749      1.706029  
1 1 1 1   16  7  o 53.133  2.2671 28.416  2.4091  28.416  2.4091  ?       ?       53.133  2.2671 ?       ?      ?              ?         
1 1 1 1   16  8  o 48.124  1.4594 23.299  1.4026  23.827  2.0494  22.834  1.9236  48.629  2.1072 47.619  2.0198 1.010174       2.918867  
1 1 1 1   16  9  o 29.181  1.3298 0.0000  0.0000  ?       ?       8.5468  0.7761  ?       ?      29.181  1.3298 ?              ?         
1 1 1 1   16  10 o 45.353  1.9384 20.951  1.7561  21.751  2.5624  20.242  2.4115  46.156  2.7757 44.549  2.7065 1.606983       3.876839  
1 1 1 1   16  11 o 46.945  2.0198 22.188  1.8657  20.315  2.3945  25.083  2.9762  44.544  2.6879 49.347  3.0156 -4.803535      4.039618  
1 1 1 1   16  12 o 25.757  0.9029 6.6949  0.4639  6.3966  0.6704  6.9691  0.6427  25.197  1.3304 26.316  1.2210 -1.118832      1.805778  
1 1 1 1   16  13 o 33.791  1.4775 0.0000  0.0000  ?       ?       11.541  0.9986  ?       ?      33.791  1.4775 ?              ?         
1 1 1 1   16  14 o 13.102  0.9864 1.7277  0.2585  1.7277  0.2585  ?       ?       13.102  0.9864 ?       ?      ?              ?         
1 1 1 1   16  15 o 9.8922  0.7826 0.8704  0.1451  0.5955  0.1749  1.4786  0.2601  7.6784  1.1386 12.106  1.0741 -4.427446      1.565266  
1 1 1 1   16  17 o 23.871  1.0542 5.6381  0.4804  5.2025  0.5873  6.5188  0.8350  22.596  1.2995 25.146  1.6604 -2.549891      2.108449  
1 1 1 1   16  18 o 22.446  1.4159 5.1790  0.5703  5.7419  1.0972  4.9706  0.6676  22.983  2.3871 21.910  1.5236 1.072874       2.831863  
1 1 1 1   16  19 o 19.538  1.3092 3.9290  0.5116  3.9290  0.5116  ?       ?       19.538  1.3092 ?       ?      ?              ?         
1 1 1 1   16  20 o 35.903  1.6583 0.0000  0.0000  ?       ?       13.811  1.1908  ?       ?      35.903  1.6583 ?              ?         
1 1 1 1   16  21 o 5.6676  1.2121 0.1244  0.1748  -0.1551 0.2088  0.7803  0.3199  3.0711  1.4238 8.2641  1.9621 -5.192993      2.424290  
1 1 1 1   16  22 o 8.7233  0.9515 0.7356  0.1540  0.5206  0.1878  1.1775  0.2693  6.8800  1.4134 10.566  1.2743 -3.686415      1.903052  
1 1 1 1   16  25 o 6.0775  1.1948 0.3585  0.1670  0.1064  0.2102  0.7899  0.2750  3.9980  1.6410 8.1570  1.7371 -4.158990      2.389686  
1 1 1 1   17  0  o 51.379  1.5338 26.476  1.5760  26.474  2.2436  26.478  2.2143  51.377  2.1835 51.382  2.1548 -0.5512238E-02 3.067666  
1 1 1 1   17  1  o 40.269  1.2171 16.250  0.9801  15.973  1.3803  16.531  1.3921  39.923  1.7287 40.616  1.7137 -0.6922340     2.434156  
1 1 1 1   17  2  o 23.110  0.7837 5.3545  0.3617  5.1189  0.5178  5.5790  0.5055  22.612  1.1449 23.608  1.0705 -0.9960842     1.567474  
1 1 1 1   17  3  o 41.285  1.7407 0.0000  0.0000  ?       ?       17.094  1.4373  ?       ?      41.285  1.7407 ?              ?         
1 1 1 1   17  4  o 53.758  1.9451 29.444  2.0108  27.963  3.2909  30.327  2.5402  52.604  3.1279 54.912  2.3130 -2.307533      3.890233  
1 1 1 1   17  5  o 77.753  2.3266 61.282  3.6179  60.642  5.0830  61.938  5.1505  77.343  3.2860 78.163  3.2947 -0.8193436     4.653289  
1 1 1 1   17  6  o 55.167  2.3396 30.988  2.5813  30.892  3.6321  31.085  3.6693  55.085  3.2969 55.250  3.3206 -0.1652794     4.679299  
1 1 1 1   17  7  o 32.769  1.9610 10.819  1.2852  10.819  1.2852  ?       ?       32.769  1.9610 ?       ?      ?              ?         
1 1 1 1   17  8  o 59.242  2.5108 0.0000  0.0000  ?       ?       35.651  2.9749  ?       ?      59.242  2.5108 ?              ?         
1 1 1 1   17  9  f 21.040  0.8052 4.3235  0.3276  4.9074  0.5508  4.0039  0.4075  22.101  1.2462 19.979  1.0199 2.122543       1.610310  
1 1 1 1   17  10 o 35.064  1.1266 12.363  0.7885  11.446  1.0791  13.415  1.1550  33.672  1.6023 36.457  1.5840 -2.784435      2.253124  
1 1 1 1   17  11 o 22.753  1.0776 0.0000  0.0000  ?       ?       5.2052  0.4904  ?       ?      22.753  1.0776 ?              ?         
1 1 1 1   17  12 o 17.723  0.7209 3.1375  0.2545  3.3896  0.3820  2.9364  0.3412  18.357  1.0404 17.089  0.9982 1.267284       1.441837  
1 1 1 1   17  13 o 13.605  0.7048 1.8654  0.1910  2.0804  0.2726  1.6578  0.2678  14.381  0.9478 12.830  1.0436 1.551579       1.409696  
1 1 1 1   17  14 o 3.4267  1.6237 0.0000  0.0000  ?       ?       -0.3519 0.2991  ?       ?      3.4267  1.6237 ?              ?         
1 1 1 1   17  15 o 20.190  1.7739 4.8316  0.6091  2.9932  0.9972  5.9258  0.7694  16.327  3.1668 24.052  1.5993 -7.725340      3.547786  
1 1 1 1   17  16 f 3.9098  1.4833 0.1140  0.1599  0.1140  0.1599  ?       ?       3.9098  1.4833 ?       ?      ?              ?         
1 1 1 1   17  17 o 6.0541  0.7840 0.2911  0.1552  0.9679  0.2011  -0.7061 0.2441  9.7575  1.0304 2.3508  1.1819 7.406695       1.568031  
1 1 1 1   17  18 o 12.578  0.7720 1.6228  0.1926  1.6885  0.2600  1.5428  0.2869  12.880  1.0091 12.275  1.1686 0.6048136      1.544028  
1 1 1 1   17  19 o 34.629  1.6001 0.0000  0.0000  ?       ?       12.795  1.1082  ?       ?      34.629  1.6001 ?              ?         
1 1 1 1   17  20 o 11.890  1.0804 1.4588  0.2569  1.4588  0.2569  ?       ?       11.890  1.0804 ?       ?      ?              ?         
1 1 1 1   17  21 o 6.7616  1.8713 0.0000  0.0000  ?       ?       0.5283  0.2615  ?       ?      6.7616  1.8713 ?              ?         
1 1 1 1   17  22 o 8.7119  1.4371 0.0000  0.0000  ?       ?       0.8188  0.2504  ?       ?      8.7119  1.4371 ?              ?         
1 1 1 1   17  24 o 3.8303  1.2120 -0.0435 0.1962  0.1197  0.2196  -0.6883 0.4365  4.1158  1.6815 3.5447  1.7460 0.5710726      2.423981  
1 1 1 1   18  0  o 23.029  1.0165 5.0447  0.4483  4.4526  0.5472  6.2526  0.7816  21.084  1.2978 24.975  1.5648 -3.891243      2.032928  
1 1 1 1   18  1  o 34.789  1.4730 12.117  1.0225  12.763  1.5103  11.569  1.3893  35.641  2.1188 33.938  2.0468 1.702686       2.945942  
1 1 1 1   18  2  o 38.149  1.6090 14.635  1.2270  14.441  1.7031  14.845  1.7693  37.889  2.2475 38.409  2.3032 -0.5198250     3.218084  
1 1 1 1   18  3  f 41.342  1.2667 17.160  1.0470  16.561  1.4620  17.790  1.5000  40.601  1.8004 42.083  1.7822 -1.482269      2.533350  
1 1 1 1   18  4  o 25.994  0.8903 6.7869  0.4619  6.3188  0.6557  7.2480  0.6507  25.100  1.3062 26.888  1.2101 -1.788023      1.780544  
1 1 1 1   18  5  o 51.655  1.5591 26.916  1.6100  26.138  2.2364  27.754  2.3197  50.882  2.1976 52.428  2.2123 -1.546246      3.118277  
1 1 1 1   18  6  o 21.919  1.0458 0.0000  0.0000  ?       ?       4.8173  0.4584  ?       ?      21.919  1.0458 ?              ?         
1 1 1 1   18  7  o 7.2435  1.1018 0.5265  0.1596  0.5265  0.1596  ?       ?       7.2435  1.1018 ?       ?      ?              ?         
1 1 1 1   18  8  o 47.169  1.4457 22.571  1.3637  22.160  1.9219  22.987  1.9352  46.733  2.0563 47.605  2.0326 -0.8721123     2.891308  
1 1 1 1   18  9  o 27.898  1.2491 0.0000  0.0000  ?       ?       7.8348  0.6970  ?       ?      27.898  1.2491 ?              ?         
1 1 1 1   18  10 o 13.859  0.8267 1.8588  0.2122  1.7455  0.2525  2.1315  0.3919  13.183  0.9577 14.536  1.3479 -1.353445      1.653451  
1 1 1 1   18  11 o 29.047  1.5091 8.3339  0.8149  9.6330  1.4942  7.7839  0.9722  30.463  2.4524 27.630  1.7592 2.832617       3.018169  
1 1 1 1   18  12 o 32.426  1.4263 0.0000  0.0000  ?       ?       10.661  0.9250  ?       ?      32.426  1.4263 ?              ?         
1 1 1 1   18  13 f 18.180  0.7473 3.3132  0.2698  3.5045  0.4109  3.1682  0.3577  18.631  1.1028 17.728  1.0088 0.9025192      1.494601  
1 1 1 1   18  14 o 17.850  0.7241 3.2136  0.2582  3.3154  0.3769  3.1237  0.3544  18.113  1.0403 17.587  1.0075 0.5258579      1.448249  
1 1 1 1   18  15 o 20.432  1.0617 0.0000  0.0000  ?       ?       4.2340  0.4338  ?       ?      20.432  1.0617 ?              ?         
1 1 1 1   18  16 o 5.1831  1.0013 0.1079  0.1356  -0.1621 0.1666  0.6380  0.2335  2.6565  1.2450 7.7096  1.5685 -5.053147      2.002555  
1 1 1 1   18  17 o 14.151  0.7632 2.0417  0.2139  2.4403  0.3113  1.6849  0.2945  15.477  1.0057 12.824  1.1483 2.652548       1.526391  
1 1 1 1   18  18 o 32.663  1.6138 12.474  0.9391  11.214  1.7015  13.026  1.1262  30.437  2.7951 34.888  1.6140 -4.450769      3.227656  
1 1 1 1   18  19 o 11.080  1.2599 0.0000  0.0000  ?       ?       1.2820  0.2792  ?       ?      11.080  1.2599 ?              ?         
1 1 1 1   18  20 o 10.357  1.0235 1.1093  0.1995  1.0365  0.2411  1.2675  0.3554  9.9377  1.2129 10.776  1.6490 -0.8379583     2.047032  
1 1 1 1   18  21 o 17.041  0.9903 2.8089  0.3099  2.3832  0.3622  3.9734  0.5990  15.027  1.2051 19.055  1.5718 -4.028274      1.980623  
1 1 1 1   18  22 o 3.6552  1.5700 0.0301  0.2066  0.0301  0.2066  ?       ?       3.6552  1.5700 ?       ?      ?              ?         
1 1 1 1   18  23 o 4.7219  1.0506 0.0502  0.1790  0.5640  0.2283  -0.7698 0.2884  6.9068  1.6690 2.5370  1.2766 4.369716       2.101215  
1 1 1 1   19  0  o 27.193  0.9115 6.9732  0.4797  5.7037  0.5943  9.3473  0.8127  23.854  1.2457 30.532  1.3309 -6.677942      1.822930  
1 1 1 1   19  1  o 61.005  1.8254 37.498  2.2211  35.782  3.0084  39.554  3.2931  59.491  2.5284 62.520  2.6336 -3.028366      3.650880  
1 1 1 1   19  2  o 31.734  0.9959 10.037  0.6264  10.624  0.9630  9.6060  0.8246  32.527  1.4803 30.942  1.3326 1.585192       1.991750  
1 1 1 1   19  3  o 29.187  1.2765 0.0000  0.0000  ?       ?       8.5490  0.7451  ?       ?      29.187  1.2765 ?              ?         
1 1 1 1   19  4  o 56.695  2.4025 0.0000  0.0000  ?       ?       32.625  2.7242  ?       ?      56.695  2.4025 ?              ?         
1 1 1 1   19  5  o 9.8393  1.1040 0.0000  0.0000  ?       ?       0.9716  0.2173  ?       ?      9.8393  1.1040 ?              ?         
1 1 1 1   19  6  o 34.544  2.4640 12.182  1.7023  12.182  1.7023  ?       ?       34.544  2.4640 ?       ?      ?              ?         
1 1 1 1   19  7  o 25.713  1.4619 6.8955  0.7259  5.9670  1.1400  7.5289  0.9415  24.153  2.3599 27.273  1.7261 -3.119682      2.923828  
1 1 1 1   19  8  o 40.510  1.7361 0.0000  0.0000  ?       ?       16.648  1.4066  ?       ?      40.510  1.7361 ?              ?         
1 1 1 1   19  9  o 5.4070  1.7747 0.0000  0.0000  ?       ?       0.2862  0.2216  ?       ?      5.4070  1.7747 ?              ?         
1 1 1 1   19  10 o 33.524  1.4616 0.0000  0.0000  ?       ?       11.397  0.9800  ?       ?      33.524  1.4616 ?              ?         
1 1 1 1   19  11 o 44.397  1.9232 0.0000  0.0000  ?       ?       20.285  1.7077  ?       ?      44.397  1.9232 ?              ?         
1 1 1 1   19  12 o 16.065  0.7128 2.6033  0.2290  2.5491  0.3221  2.6587  0.3256  15.895  1.0134 16.235  1.0028 -0.3396597     1.425635  
1 1 1 1   19  13 o 6.5897  1.0633 0.4269  0.1299  0.3600  0.1564  0.5758  0.2335  5.8304  1.3641 7.3490  1.6316 -1.518570      2.126684  
1 1 1 1   19  14 o 15.337  0.7491 2.3480  0.2278  2.7284  0.3510  2.0711  0.2994  16.389  1.0707 14.284  1.0481 2.105153       1.498273  
1 1 1 1   19  15 o 17.749  1.0336 0.0000  0.0000  ?       ?       3.2049  0.3669  ?       ?      17.749  1.0336 ?              ?         
1 1 1 1   19  16 o 12.520  0.7343 1.5500  0.1802  1.3497  0.2286  1.8786  0.2928  11.499  0.9941 13.541  1.0810 -2.042205      1.468632  
1 1 1 1   19  17 o 25.626  0.9627 6.8281  0.4810  7.3155  0.7815  6.5308  0.6104  26.225  1.4901 25.027  1.2194 1.197527       1.925437  
1 1 1 1   19  18 o 17.622  1.0124 3.3225  0.3506  3.4918  0.4636  3.0964  0.5359  18.259  1.2695 16.986  1.5774 1.272396       2.024765  
1 1 1 1   19  19 o 5.1330  1.8979 0.0000  0.0000  ?       ?       0.2600  0.2578  ?       ?      5.1330  1.8979 ?              ?         
1 1 1 1   19  20 o 8.5556  1.6143 0.0000  0.0000  ?       ?       0.8241  0.2661  ?       ?      8.5556  1.6143 ?              ?         
1 1 1 1   19  21 o 9.3450  1.1609 0.9254  0.2170  0.9254  0.2170  ?       ?       9.3450  1.1609 ?       ?      ?              ?         
1 1 1 1   19  22 o 3.2460  1.1145 -0.4311 0.1890  -0.5762 0.2236  -0.0674 0.3539  2.2885  1.1443 4.2035  1.9128 -1.914974      2.228940  
1 1 1 1   20  0  o 36.126  1.6391 12.670  1.1355  15.119  1.9637  11.440  1.3917  38.595  2.5440 33.657  2.0675 4.937973       3.278159  
1 1 1 1   20  1  o 25.593  1.3534 6.2349  0.6308  7.5354  1.2126  5.7524  0.7386  27.276  2.2228 23.910  1.5446 3.365967       2.706770  
1 1 1 1   20  2  o 20.333  1.4584 4.4803  0.5514  2.9270  0.8399  5.6572  0.7310  16.961  2.4759 23.705  1.5419 -6.743614      2.916758  
1 1 1 1   20  3  o 19.990  1.2786 3.8419  0.3469  4.3107  0.9762  3.7741  0.3711  20.581  2.3717 19.399  0.9564 1.181446       2.557251  
1 1 1 1   20  4  o 20.790  0.9793 0.0000  0.0000  ?       ?       4.3374  0.4072  ?       ?      20.790  0.9793 ?              ?         
1 1 1 1   20  5  o 27.463  1.2136 0.0000  0.0000  ?       ?       7.5894  0.6666  ?       ?      27.463  1.2136 ?              ?         
1 1 1 1   20  6  o 39.328  2.4207 0.0000  0.0000  ?       ?       15.902  1.9040  ?       ?      39.328  2.4207 ?              ?         
1 1 1 1   20  7  o 17.809  0.7188 3.1144  0.2520  3.6149  0.4022  2.7910  0.3233  18.954  1.0610 16.663  0.9702 2.290985       1.437691  
1 1 1 1   20  8  o 16.220  0.9739 0.0000  0.0000  ?       ?       2.6472  0.3159  ?       ?      16.220  0.9739 ?              ?         
1 1 1 1   20  9  o 19.096  0.7345 3.6726  0.2802  3.4278  0.3910  3.9311  0.4017  18.439  1.0602 19.753  1.0169 -1.313883      1.469047  
1 1 1 1   20  10 f 55.495  1.7519 31.962  1.9317  29.487  2.5592  35.241  2.9449  53.092  2.4101 57.897  2.5432 -4.804684      3.503815  
1 1 1 1   20  11 o 17.834  0.9949 0.0000  0.0000  ?       ?       3.2112  0.3549  ?       ?      17.834  0.9949 ?              ?         
1 1 1 1   20  12 o 10.837  0.9720 1.1876  0.2107  1.1876  0.2107  ?       ?       10.837  0.9720 ?       ?      ?              ?         
1 1 1 1   20  13 o 22.929  0.8549 5.3361  0.3866  5.6025  0.6047  5.1519  0.5028  23.373  1.2936 22.484  1.1182 0.8887081      1.709884  
1 1 1 1   20  14 o 5.8925  0.9242 0.4048  0.1704  0.7914  0.1944  -0.8794 0.3543  8.8085  1.1032 2.9764  1.4831 5.832076       1.848410  
1 1 1 1   20  15 o 7.7817  1.2357 0.7429  0.1720  0.8326  0.1987  0.4744  0.3439  8.9913  1.1050 6.5721  2.2107 2.419244       2.471476  
1 1 1 1   20  16 o 14.339  0.7763 2.1129  0.2214  2.4523  0.3273  1.8268  0.3005  15.408  1.0622 13.269  1.1324 2.138566       1.552627  
1 1 1 1   20  17 o 17.209  1.2299 3.1035  0.4233  3.1035  0.4233  ?       ?       17.209  1.2299 ?       ?      ?              ?         
1 1 1 1   20  18 o 4.7928  1.1494 0.0346  0.1529  -0.2027 0.1843  0.5573  0.2736  2.6774  1.2715 6.9082  1.9152 -4.230763      2.298834  
1 1 1 1   20  19 o 5.2442  1.3087 0.2954  0.1913  0.4407  0.2232  -0.1064 0.3711  6.1809  1.7351 4.3075  1.9597 1.873475       2.617447  
1 1 1 1   20  20 o 10.155  1.5647 1.7166  0.4233  -0.5122 0.8592  2.4308  0.4864  5.5366  2.6613 14.774  1.6462 -9.237367      3.129307  
1 1 1 1   21  1  o 29.134  0.9381 8.5508  0.5454  8.4117  0.7950  8.6744  0.7496  28.903  1.3753 29.365  1.2763 -0.4620056     1.876284  
1 1 1 1   21  2  o 23.996  0.8291 5.8140  0.3957  5.5160  0.5816  6.0709  0.5400  23.413  1.2422 24.579  1.0985 -1.166225      1.658197  
1 1 1 1   21  3  o 7.9923  0.9943 0.6417  0.1589  0.6417  0.1589  ?       ?       7.9923  0.9943 ?       ?      ?              ?         
1 1 1 1   21  4  o 39.691  1.6980 0.0000  0.0000  ?       ?       15.975  1.3479  ?       ?      39.691  1.6980 ?              ?         
1 1 1 1   21  5  o 38.913  1.6707 0.0000  0.0000  ?       ?       15.390  1.3002  ?       ?      38.913  1.6707 ?              ?         
1 1 1 1   21  6  o 10.022  0.6944 1.0201  0.1359  1.0571  0.1760  0.9655  0.2138  10.257  0.8581 9.7878  1.0921 0.4687796      1.388878  
1 1 1 1   21  7  o 29.620  1.3112 0.0000  0.0000  ?       ?       8.8815  0.7768  ?       ?      29.620  1.3112 ?              ?         
1 1 1 1   21  8  o 20.538  0.7538 4.2582  0.3090  4.2213  0.4511  4.2909  0.4240  20.447  1.1031 20.628  1.0277 -0.1808491     1.507663  
1 1 1 1   21  9  o 21.020  0.7882 4.3753  0.3234  4.8972  0.5290  4.0639  0.4086  21.979  1.2034 20.061  1.0184 1.918484       1.576467  
1 1 1 1   21  10 o 17.798  0.7328 3.1064  0.2555  3.6954  0.4157  2.7490  0.3239  19.102  1.0881 16.494  0.9817 2.607313       1.465523  
1 1 1 1   21  11 o 11.215  1.1130 1.4494  0.2159  2.0960  0.2955  0.7096  0.3161  14.374  1.0280 8.0567  1.9744 6.316890       2.226025  
1 1 1 1   21  12 o 12.991  1.1096 0.0000  0.0000  ?       ?       1.7214  0.2883  ?       ?      12.991  1.1096 ?              ?         
1 1 1 1   21  13 f 6.9451  1.6737 0.0000  0.0000  ?       ?       0.5265  0.2301  ?       ?      6.9451  1.6737 ?              ?         
1 1 1 1   21  14 o 27.196  0.9910 7.6054  0.5219  8.4533  0.8699  7.1286  0.6523  28.216  1.5414 26.176  1.2460 2.039639       1.982050  
1 1 1 1   21  15 o 20.390  0.8209 4.2511  0.3295  4.6235  0.5218  4.0042  0.4249  21.074  1.2381 19.706  1.0782 1.368099       1.641798  
1 1 1 1   21  16 o 4.3630  1.9167 0.0000  0.0000  ?       ?       -0.0024 0.3217  ?       ?      4.3630  1.9167 ?              ?         
1 1 1 1   21  17 o 2.8167  1.4219 0.0000  0.0000  ?       ?       -1.1408 0.3815  ?       ?      2.8167  1.4219 ?              ?         
1 1 1 1   21  18 o 2.7462  1.3525 0.0000  0.0000  ?       ?       -0.5131 0.2661  ?       ?      2.7462  1.3525 ?              ?         
1 1 1 1   21  19 o 6.2783  1.5535 0.4497  0.1943  0.4497  0.1943  ?       ?       6.2783  1.5535 ?       ?      ?              ?         
1 1 1 1   21  20 o 9.1843  1.6945 0.0000  0.0000  ?       ?       0.9889  0.2996  ?       ?      9.1843  1.6945 ?              ?         
1 1 1 1   22  0  o 7.1607  1.1842 0.0000  0.0000  ?       ?       0.5162  0.1696  ?       ?      7.1607  1.1842 ?              ?         
1 1 1 1   22  1  f 24.413  0.8337 5.6837  0.3882  7.0587  0.6836  5.0293  0.4716  26.461  1.2917 22.366  1.0543 4.095165       1.667347  
1 1 1 1   22  2  o 34.905  1.0981 12.332  0.7659  11.684  1.0628  13.031  1.1048  33.949  1.5653 35.861  1.5404 -1.911880      2.196153  
1 1 1 1   22  3  o 24.505  1.1050 0.0000  0.0000  ?       ?       6.0524  0.5416  ?       ?      24.505  1.1050 ?              ?         
1 1 1 1   22  4  o 9.4776  1.0886 0.0000  0.0000  ?       ?       0.9053  0.2063  ?       ?      9.4776  1.0886 ?              ?         
1 1 1 1   22  5  o 14.697  0.7850 2.1273  0.2182  2.0250  0.2652  2.3413  0.3836  14.183  0.9351 15.210  1.2611 -1.026492      1.569952  
1 1 1 1   22  6  o 29.492  1.2967 8.7318  0.7534  10.085  1.1981  7.8468  0.9689  31.306  1.9135 27.678  1.7504 3.627607       2.593313  
1 1 1 1   22  7  o 13.100  0.7914 1.7301  0.1976  1.7152  0.2445  1.7580  0.3356  13.043  0.9375 13.158  1.2754 -0.1154852     1.582830  
1 1 1 1   22  8  o 18.383  0.9847 0.0000  0.0000  ?       ?       3.4136  0.3620  ?       ?      18.383  0.9847 ?              ?         
1 1 1 1   22  9  o 4.7034  1.4685 0.2268  0.1531  0.2268  0.1531  ?       ?       4.7034  1.4685 ?       ?      ?              ?         
1 1 1 1   22  10 o 8.9777  0.9861 0.9113  0.1588  1.2632  0.2166  0.5021  0.2336  11.156  0.9709 6.7993  1.7166 4.356798       1.972156  
1 1 1 1   22  11 f 17.005  0.9853 0.0000  0.0000  ?       ?       2.9383  0.3351  ?       ?      17.005  0.9853 ?              ?         
1 1 1 1   22  12 o 8.2709  1.5221 0.0000  0.0000  ?       ?       0.7416  0.2424  ?       ?      8.2709  1.5221 ?              ?         
1 1 1 1   22  13 o 9.2062  2.0768 0.0000  0.0000  ?       ?       0.9843  0.3733  ?       ?      9.2062  2.0768 ?              ?         
1 1 1 1   22  14 o 15.150  3.4612 3.1537  1.0262  3.1537  1.0262  ?       ?       15.150  3.4612 ?       ?      ?              ?         
1 1 1 1   22  15 f 3.8673  1.1610 0.0179  0.1529  -0.0481 0.1922  0.1316  0.2524  3.2668  1.4537 4.4678  1.8106 -1.201035      2.321935  
1 1 1 1   22  16 o 7.9758  1.1119 0.7398  0.1697  0.9012  0.2250  0.5272  0.2583  9.2377  1.2179 6.7139  1.8605 2.523808       2.223701  
1 1 1 1   22  17 o 3.9153  1.7225 0.0000  0.0000  ?       ?       0.0018  0.2606  ?       ?      3.9153  1.7225 ?              ?         
1 1 1 1   22  18 o 9.1470  1.7516 0.0000  0.0000  ?       ?       0.9829  0.3090  ?       ?      9.1470  1.7516 ?              ?         
1 1 1 1   22  19 o 8.3501  1.1423 0.8428  0.1813  1.0115  0.2393  0.6155  0.2777  9.6640  1.2379 7.0363  1.9202 2.627704       2.284658  
1 1 1 1   23  0  o 30.867  1.3321 9.7485  0.8222  9.6895  1.1489  9.8105  1.1771  30.778  1.8664 30.956  1.9012 -0.1785641     2.664202  
1 1 1 1   23  1  o 27.778  1.2050 7.8643  0.6692  7.8089  0.9318  7.9234  0.9617  27.684  1.6830 27.873  1.7251 -0.1892262     2.410088  
1 1 1 1   23  2  o 24.810  1.0986 6.2646  0.5451  6.4164  0.7741  6.1154  0.7676  25.112  1.5413 24.509  1.5659 0.6027241      2.197232  
1 1 1 1   23  4  o 16.948  0.6936 2.9031  0.2340  2.8032  0.3443  2.9888  0.3190  16.669  1.0329 17.227  0.9259 -0.5578785     1.387140  
1 1 1 1   23  5  o 23.063  0.9941 5.4184  0.4422  5.4110  0.5565  5.4313  0.7284  23.099  1.2047 23.027  1.5817 0.7211494E-01  1.988222  
1 1 1 1   23  6  o 38.551  1.6863 0.0000  0.0000  ?       ?       15.320  1.3002  ?       ?      38.551  1.6863 ?              ?         
1 1 1 1   23  7  o 12.675  1.0017 0.0000  0.0000  ?       ?       1.6278  0.2539  ?       ?      12.675  1.0017 ?              ?         
1 1 1 1   23  8  o 3.5603  1.0468 -0.0074 0.1206  -0.0828 0.1479  0.1424  0.2085  2.7353  1.2425 4.3852  1.6851 -1.649924      2.093622  
1 1 1 1   23  9  o 6.3366  1.6652 0.3582  0.3186  -1.9129 0.9827  0.6249  0.3368  5.1573  2.5536 7.5159  2.1381 -2.358530      3.330471  
1 1 1 1   23  10 o 15.124  2.0736 3.3306  0.4930  1.7556  1.0593  3.7661  0.5570  11.278  3.8787 18.970  1.4681 -7.692445      4.147278  
1 1 1 1   23  11 o 2.1401  1.0630 -0.4104 0.1750  -0.4104 0.1750  ?       ?       2.1401  1.0630 ?       ?      ?              ?         
1 1 1 1   23  12 o 4.2751  1.1139 -0.0019 0.1404  -0.1938 0.1711  0.3927  0.2455  2.5874  1.2271 5.9627  1.8594 -3.375322      2.227817  
1 1 1 1   23  13 o 10.514  1.2177 0.0000  0.0000  ?       ?       1.1599  0.2561  ?       ?      10.514  1.2177 ?              ?         
1 1 1 1   23  14 o 7.3899  1.1042 0.6491  0.1599  0.8401  0.2100  0.3854  0.2468  8.9486  1.1735 5.8312  1.8707 3.117314       2.208333  
1 1 1 1   23  15 f 5.8816  1.8809 0.0000  0.0000  ?       ?       0.3976  0.2496  ?       ?      5.8816  1.8809 ?              ?         
1 1 1 1   23  16 o 8.0305  1.0700 0.7286  0.1652  0.7618  0.2173  0.6832  0.2543  8.4110  1.2916 7.6500  1.7063 0.7610159      2.140006  
1 1 1 1   24  0  o 15.563  0.9103 0.0000  0.0000  ?       ?       2.4379  0.2833  ?       ?      15.563  0.9103 ?              ?         
1 1 1 1   24  1  o 17.449  0.9635 0.0000  0.0000  ?       ?       3.0689  0.3362  ?       ?      17.449  0.9635 ?              ?         
1 1 1 1   24  2  o 9.4240  1.5510 1.3886  0.2269  -0.2784 0.8165  1.5281  0.2362  6.5409  2.9500 12.307  0.9594 -5.766168      3.102066  
1 1 1 1   24  3  o 29.487  1.3089 0.0000  0.0000  ?       ?       8.8466  0.7719  ?       ?      29.487  1.3089 ?              ?         
1 1 1 1   24  4  o 24.397  1.0753 5.6387  0.4744  5.0664  0.5511  7.2780  0.9326  22.305  1.2353 26.489  1.7605 -4.183752      2.150651  
1 1 1 1   24  5  o 7.2646  2.0140 0.3621  0.2949  0.6597  0.8875  0.3251  0.3126  8.6554  3.4383 5.8739  2.0984 2.781580       4.028039  
1 1 1 1   24  6  o 15.188  3.4690 2.8246  1.0311  2.8246  1.0311  ?       ?       15.188  3.4690 ?       ?      ?              ?         
1 1 1 1   24  7  o 7.3886  1.1092 0.5569  0.1639  0.5569  0.1639  ?       ?       7.3886  1.1092 ?       ?      ?              ?         
1 1 1 1   24  9  o 6.8462  1.0093 0.5841  0.1367  0.8059  0.1732  0.2174  0.2227  8.8671  0.9768 4.8252  1.7665 4.041893       2.018610  
1 1 1 1   24  10 o 5.9858  1.0986 0.4182  0.1420  0.5684  0.1842  0.1980  0.2230  7.2680  1.3155 4.7036  1.7598 2.564457       2.197146  
1 1 1 1   24  11 o 9.0189  1.0883 0.8436  0.1963  0.8436  0.1963  ?       ?       9.0189  1.0883 ?       ?      ?              ?         
1 1 1 1   24  12 o 24.743  0.9538 6.4443  0.4599  6.7455  0.7443  6.2583  0.5849  25.054  1.4853 24.431  1.1969 0.6224880      1.907583  
1 1 1 1   24  13 o 2.4170  1.2085 0.0000  0.0000  ?       ?       -0.6562 0.2494  ?       ?      2.4170  1.2085 ?              ?         
1 1 1 1   24  14 o 16.941  1.2167 3.0528  0.4122  3.0528  0.4122  ?       ?       16.941  1.2167 ?       ?      ?              ?         
1 1 1 1   24  15 o 8.6718  1.1886 0.9916  0.2226  1.6362  0.2971  0.1656  0.3363  12.415  1.1963 4.9282  2.0542 7.487050       2.377210  
1 1 1 1   24  16 o 7.5314  1.7899 0.0000  0.0000  ?       ?       0.6826  0.2660  ?       ?      7.5314  1.7899 ?              ?         
1 1 1 1   25  0  o 9.3985  1.4793 -0.4590 0.3076  2.7745  0.8415  -0.9577 0.3305  16.062  2.6195 2.7351  1.3752 13.32683       2.958520  
1 1 1 1   25  1  o 9.3769  0.9482 0.8890  0.1778  0.8890  0.1778  ?       ?       9.3769  0.9482 ?       ?      ?              ?         
1 1 1 1   25  2  o 14.653  1.0233 2.1783  0.2999  2.1783  0.2999  ?       ?       14.653  1.0233 ?       ?      ?              ?         
1 1 1 1   25  3  o 19.718  0.7590 3.7689  0.2863  4.6083  0.4995  3.3585  0.3493  21.239  1.1760 18.196  0.9599 3.043242       1.518012  
1 1 1 1   25  4  o 21.740  1.0698 0.0000  0.0000  ?       ?       4.8140  0.4652  ?       ?      21.740  1.0698 ?              ?         
1 1 1 1   25  6  o 11.719  0.6814 1.3878  0.1578  1.3093  0.2057  1.5003  0.2462  11.335  0.9072 12.104  1.0169 -0.7696438     1.362797  
1 1 1 1   25  9  o 8.2993  1.5031 0.0000  0.0000  ?       ?       0.7547  0.2403  ?       ?      8.2993  1.5031 ?              ?         
1 1 1 1   25  10 o 11.751  0.7919 1.4157  0.1822  1.8707  0.2754  1.0613  0.2430  13.443  1.0243 10.059  1.2079 3.383951       1.583766  
1 1 1 1   25  11 o 20.387  1.0180 4.3750  0.4099  5.1610  0.6448  3.8419  0.5310  21.852  1.4753 18.922  1.4032 2.930773       2.036071  
1 1 1 1   25  12 o 5.7989  1.1376 0.4090  0.1721  0.6520  0.2098  -0.0912 0.3010  7.6792  1.4197 3.9187  1.7779 3.760527       2.275251  
1 1 1 1   25  13 o 10.885  1.0893 1.2474  0.2371  1.2474  0.2371  ?       ?       10.885  1.0893 ?       ?      ?              ?         
1 1 1 1   25  14 o 11.871  0.8164 1.4981  0.1912  1.4400  0.2491  1.5815  0.2985  11.649  1.0691 12.092  1.2341 -0.4433517     1.632821  
1 1 1 1   26  0  o 13.785  0.9319 0.0000  0.0000  ?       ?       1.9269  0.2569  ?       ?      13.785  0.9319 ?              ?         
1 1 1 1   26  1  o 14.225  0.6855 2.0421  0.1940  2.1703  0.2925  1.9413  0.2593  14.614  1.0009 13.835  0.9371 0.7789478      1.371059  
1 1 1 1   26  4  o 4.6665  2.0477 0.0000  0.0000  ?       ?       -0.0119 0.3663  ?       ?      4.6665  2.0477 ?              ?         
1 1 1 1   26  7  o 13.550  0.9063 1.8619  0.2363  2.7269  0.3702  1.2667  0.3071  16.182  1.1437 10.918  1.4062 5.263751       1.812590  
1 1 1 1   26  8  o 21.175  1.0501 4.7323  0.4408  5.5418  0.6783  4.1404  0.5800  22.707  1.4937 19.643  1.4764 3.064095       2.100185  
1 1 1 1   26  9  o 14.699  1.0197 0.0000  0.0000  ?       ?       2.2434  0.2998  ?       ?      14.699  1.0197 ?              ?         
1 1 1 1   26  10 o 10.373  0.7959 1.1222  0.1645  1.0528  0.2215  1.2075  0.2457  10.027  1.1046 10.719  1.1462 -0.6925211     1.591841  
1 1 1 1   26  11 o 12.930  1.0808 0.0000  0.0000  ?       ?       1.7659  0.2795  ?       ?      12.930  1.0808 ?              ?         
1 1 1 1   26  12 o 6.8687  1.5196 0.5425  0.2032  0.5425  0.2032  ?       ?       6.8687  1.5196 ?       ?      ?              ?         
1 1 1 1   26  13 o 7.6359  2.0707 0.8143  0.3668  1.0278  1.0835  0.7867  0.3898  7.6250  3.4204 7.6467  2.3349 -0.2170610E-01 4.141355  
1 1 1 1   27  0  o 16.077  0.9664 0.0000  0.0000  ?       ?       2.6435  0.3107  ?       ?      16.077  0.9664 ?              ?         
1 1 1 1   27  1  o 12.328  1.3363 3.1015  0.3996  -2.4696 1.0504  4.0442  0.4321  4.8489  2.4398 19.807  1.0908 -14.95819      2.672545  
1 1 1 1   27  2  o 26.251  1.2403 7.2553  0.6361  8.7375  1.0448  6.3825  0.8018  28.182  1.8536 24.319  1.6485 3.863008       2.480606  
1 1 1 1   27  3  o 4.5486  1.1703 0.1952  0.1330  0.2158  0.1599  0.1489  0.2396  4.5692  1.5076 4.5280  1.7904 0.4120302E-01  2.340550  
1 1 1 1   27  4  o 12.330  0.8447 1.4756  0.1948  2.4662  0.3196  0.8894  0.2458  15.466  1.0332 9.1951  1.3366 6.270799       1.689370  
1 1 1 1   27  5  o 3.4063  1.0452 0.0073  0.1227  0.0152  0.1464  -0.0116 0.2252  3.1307  1.3324 3.6819  1.6107 -0.5511570     2.090305  
1 1 1 1   27  6  o 18.711  1.0353 0.0000  0.0000  ?       ?       3.6292  0.3874  ?       ?      18.711  1.0353 ?              ?         
1 1 1 1   27  7  f 18.113  0.8080 2.8812  0.2639  4.9412  0.5355  2.2205  0.3033  21.617  1.2386 14.610  1.0379 7.007415       1.615991  
1 1 1 1   27  8  o 14.333  1.0140 0.0000  0.0000  ?       ?       2.1364  0.2907  ?       ?      14.333  1.0140 ?              ?         
1 1 1 1   27  9  o 6.7288  1.7881 0.6157  0.3603  -0.7479 1.0278  0.8067  0.3847  5.5941  2.7377 7.8635  2.3009 -2.269429      3.576234  
1 1 1 1   27  10 o 8.8103  1.4414 0.0000  0.0000  ?       ?       0.8521  0.2540  ?       ?      8.8103  1.4414 ?              ?         
1 1 1 1   27  11 o 3.3143  1.0359 -0.0538 0.1448  0.0851  0.1846  -0.2762 0.2336  3.7364  1.5366 2.8923  1.3896 0.8441460      2.071760  
1 1 1 1   28  0  o 19.525  0.8031 3.7632  0.2987  4.5514  0.5252  3.3866  0.3631  20.892  1.2570 18.159  0.9998 2.733402       1.606144  
1 1 1 1   28  1  o 19.925  0.8764 3.8154  0.3192  5.0392  0.6173  3.3686  0.3730  21.789  1.4165 18.061  1.0326 3.727930       1.752876  
1 1 1 1   28  2  o 5.5226  1.3678 0.3361  0.1505  0.3361  0.1505  ?       ?       5.5226  1.3678 ?       ?      ?              ?         
1 1 1 1   28  3  o 3.9244  1.7318 0.0000  0.0000  ?       ?       -0.0255 0.2657  ?       ?      3.9244  1.7318 ?              ?         
1 1 1 1   28  4  o 11.187  1.5033 2.1535  0.4629  -1.2174 0.9536  3.1924  0.5294  5.2369  2.5794 17.137  1.5446 -11.90012      3.006521  
1 1 1 1   28  5  f 17.386  1.8264 3.4651  0.4926  4.3663  1.1118  3.2449  0.5495  17.574  3.2849 17.197  1.5976 0.3769302      3.652781  
1 1 1 1   28  6  o 4.3906  1.7339 0.0000  0.0000  ?       ?       0.1559  0.2245  ?       ?      4.3906  1.7339 ?              ?         
1 1 1 1   28  7  o 8.7126  1.3780 0.0000  0.0000  ?       ?       0.8252  0.2401  ?       ?      8.7126  1.3780 ?              ?         
1 1 1 1   28  9  o 9.1082  0.9196 0.8893  0.1650  0.8285  0.2129  0.9807  0.2611  8.7723  1.2133 9.4441  1.3823 -0.6717367     1.839263  
1 1 1 1   29  0  o 12.271  1.0622 1.5657  0.2607  1.5657  0.2607  ?       ?       12.271  1.0622 ?       ?      ?              ?         
1 1 1 1   29  1  o 4.7634  1.1736 0.2311  0.1358  0.2012  0.1770  0.2739  0.2119  4.4691  1.5808 5.0577  1.7351 -0.5886426     2.347239  
1 1 1 1   29  2  o 6.7290  1.3148 0.4962  0.1706  0.4962  0.1706  ?       ?       6.7290  1.3148 ?       ?      ?              ?         
1 1 1 1   29  3  o 15.584  1.0762 2.7220  0.3226  3.3570  0.4442  2.0129  0.4694  17.777  1.2494 13.391  1.7527 4.386012       2.152390  
1 1 1 1   29  4  o 4.2999  1.7275 0.0000  0.0000  ?       ?       0.1447  0.2270  ?       ?      4.2999  1.7275 ?              ?         
1 1 1 1   29  5  o 6.0169  1.7591 0.0000  0.0000  ?       ?       0.4205  0.2249  ?       ?      6.0169  1.7591 ?              ?         
1 1 1 1   29  6  o 4.8679  1.1965 0.2669  0.1442  0.3098  0.1894  0.2076  0.2225  5.1632  1.6370 4.5726  1.7456 0.5905423      2.393081  
1 1 1 1   29  7  o 8.9429  1.3764 0.0000  0.0000  ?       ?       0.8802  0.2462  ?       ?      8.9429  1.3764 ?              ?         
1 1 1 1   30  0  o 4.9760  1.5935 0.1276  0.2187  -0.7400 0.9431  0.1770  0.2249  5.4743  2.6675 4.4777  1.7439 0.9966254      3.186980  
1 1 1 1   30  1  o 6.7202  0.9331 0.4467  0.1613  1.1209  0.2372  -0.1329 0.2200  10.272  1.1548 3.1681  1.4660 7.104343       1.866145  
1 1 1 1   30  2  f 4.6531  1.7660 0.0000  0.0000  ?       ?       0.2046  0.2267  ?       ?      4.6531  1.7660 ?              ?         
1 1 1 1   30  3  o 3.2412  1.5203 0.0000  0.0000  ?       ?       -0.1825 0.2504  ?       ?      3.2412  1.5203 ?              ?         
1 1 1 1   30  4  o 6.9383  1.0778 0.4294  0.1575  0.1449  0.1897  1.0617  0.2828  4.0906  1.5998 9.7859  1.4448 -5.695285      2.155685  
1 1 1 1   31  0  o 8.3257  1.6329 0.0000  0.0000  ?       ?       0.8068  0.2622  ?       ?      8.3257  1.6329 ?              ?         
1 1 1 1   31  1  o 4.3877  1.1681 0.1932  0.1411  0.2522  0.1671  0.0466  0.2634  4.7301  1.5410 4.0453  1.7557 0.6848655      2.336111  
1 1 1 2   -33 4  o 4.8632  1.2376 0.1976  0.1449  0.4453  0.2732  0.1006  0.1710  6.0026  1.9704 3.7237  1.4979 2.278863       2.475129  
1 1 1 2   -33 5  o 11.550  0.8562 1.4508  0.1955  1.2868  0.2858  1.5950  0.2681  10.854  1.3167 12.245  1.0947 -1.390793      1.712346  
1 1 1 2   -33 6  o 9.2852  0.9043 0.8699  0.1607  1.1844  0.2821  0.7190  0.1955  10.392  1.3575 8.1785  1.1951 2.213528       1.808580  
1 1 1 2   -33 7  o 6.0398  1.1212 0.4581  0.1473  0.2278  0.2383  0.6005  0.1874  4.7464  1.8080 7.3333  1.3265 -2.586939      2.242470  
1 1 1 2   -33 8  o 11.888  0.8621 1.5442  0.2012  1.3376  0.2990  1.7152  0.2720  11.051  1.3527 12.724  1.0691 -1.672312      1.724178  
1 1 1 2   -33 9  o 5.1288  1.0214 0.3193  0.1399  -0.1019 0.2483  0.5151  0.1693  3.4580  1.5829 6.7996  1.2913 -3.341558      2.042843  
1 1 1 2   -33 10 o 11.458  0.8291 1.3327  0.1786  1.6354  0.3232  1.1997  0.2143  12.242  1.3201 10.675  1.0037 1.566586       1.658295  
1 1 1 2   -33 11 o 12.813  0.8168 1.7711  0.2064  1.6555  0.3117  1.8613  0.2754  12.356  1.2615 13.269  1.0379 -0.9130878     1.633570  
1 1 1 2   -33 12 o 9.5725  1.3940 1.0125  0.2669  1.0125  0.2669  ?       ?       9.5725  1.3940 ?       ?      ?              ?         
1 1 1 2   -32 0  o 9.0944  0.9937 0.8257  0.1668  1.1569  0.3186  0.7006  0.1958  10.122  1.5737 8.0663  1.2137 2.056201       1.987405  
1 1 1 2   -32 1  o 17.079  0.9422 3.1634  0.3197  2.7156  0.4317  3.7072  0.4758  15.706  1.3744 18.452  1.2892 -2.746487      1.884390  
1 1 1 2   -32 2  o 5.3155  1.2528 0.2066  0.1504  0.6082  0.2979  0.0693  0.1742  7.0257  2.0151 3.6052  1.4891 3.420564       2.505595  
1 1 1 2   -32 3  o 8.9067  1.0824 0.9001  0.1803  0.7976  0.2886  0.9657  0.2310  8.2716  1.7948 9.5418  1.2104 -1.270182      2.164813  
1 1 1 2   -32 4  o 7.1258  1.2250 0.5881  0.1629  0.5924  0.2979  0.5863  0.1946  6.9839  2.0187 7.2676  1.3885 -0.2837601     2.450083  
1 1 1 2   -32 5  o 14.074  0.8716 2.1358  0.2422  1.9766  0.3630  2.2636  0.3252  13.511  1.3432 14.637  1.1110 -1.125470      1.743188  
1 1 1 2   -32 6  o 7.9991  0.8582 0.6224  0.1688  -0.2172 0.2215  1.7852  0.2607  2.9444  1.3962 13.054  0.9985 -10.10939      1.716483  
1 1 1 2   -32 7  o 9.8059  1.0564 0.0000  0.0000  ?       ?       1.0132  0.2072  ?       ?      9.8059  1.0564 ?              ?         
1 1 1 2   -32 8  o 4.6706  1.0464 0.1371  0.1371  0.4923  0.2106  -0.1241 0.1805  6.4970  1.6234 2.8441  1.3207 3.652966       2.092715  
1 1 1 2   -32 9  o 9.0274  0.8374 0.8303  0.1420  1.2336  0.2293  0.5793  0.1809  10.818  1.0597 7.2365  1.2968 3.581855       1.674769  
1 1 1 2   -32 11 o 3.5556  1.5092 0.0396  0.1869  0.0396  0.1869  ?       ?       3.5556  1.5092 ?       ?      ?              ?         
1 1 1 2   -32 12 o 25.542  2.5696 0.0000  0.0000  ?       ?       8.3260  1.3126  ?       ?      25.542  2.5696 ?              ?         
1 1 1 2   -32 13 o 4.3784  1.5498 0.0000  0.0000  ?       ?       0.1956  0.1702  ?       ?      4.3784  1.5498 ?              ?         
1 1 1 2   -32 15 o 7.5014  0.9730 0.6314  0.1401  0.6590  0.2089  0.6089  0.1888  7.6259  1.4226 7.3768  1.3280 0.2490263      1.946096  
1 1 1 2   -32 16 o 4.9148  1.6542 0.2728  0.1925  0.2728  0.1925  ?       ?       4.9148  1.6542 ?       ?      ?              ?         
1 1 1 2   -31 0  f 9.9005  1.1362 0.0000  0.0000  ?       ?       1.0365  0.2250  ?       ?      9.9005  1.1362 ?              ?         
1 1 1 2   -31 1  f 6.3033  1.1402 0.4468  0.1434  0.5160  0.2204  0.3959  0.1889  6.7057  1.6521 5.9009  1.5719 0.8048096      2.280412  
1 1 1 2   -31 2  o 18.616  1.1000 0.0000  0.0000  ?       ?       3.6268  0.4095  ?       ?      18.616  1.1000 ?              ?         
1 1 1 2   -31 3  o 6.0629  1.0103 0.3411  0.1401  0.7557  0.2243  0.0759  0.1794  8.4135  1.3328 3.7124  1.5186 4.701094       2.020555  
1 1 1 2   -31 4  o 8.5615  0.9111 0.8195  0.1443  0.6379  0.2231  0.9501  0.1892  7.5504  1.5310 9.5726  0.9882 -2.022125      1.822197  
1 1 1 2   -31 5  o 10.621  0.7814 1.1895  0.1633  0.9505  0.2304  1.4307  0.2314  9.4915  1.2135 11.750  0.9848 -2.258522      1.562829  
1 1 1 2   -31 6  o 16.548  0.7309 2.7465  0.2359  2.4229  0.2963  3.3065  0.3898  15.302  0.9682 17.793  1.0953 -2.490653      1.461852  
1 1 1 2   -31 8  o 10.589  1.0436 0.0000  0.0000  ?       ?       1.1661  0.2210  ?       ?      10.589  1.0436 ?              ?         
1 1 1 2   -31 11 o 14.254  1.0283 2.1127  0.2931  2.1127  0.2931  ?       ?       14.254  1.0283 ?       ?      ?              ?         
1 1 1 2   -31 12 o 8.5599  1.4953 1.1847  0.2159  1.2801  0.2234  -0.1703 0.8423  11.102  1.0061 6.0174  2.8163 5.085052       2.990643  
1 1 1 2   -31 14 o 12.172  1.0242 1.5429  0.2493  1.5429  0.2493  ?       ?       12.172  1.0242 ?       ?      ?              ?         
1 1 1 2   -31 15 o 11.839  0.6850 1.4567  0.1621  1.4053  0.2238  1.5133  0.2350  11.623  0.9626 12.055  0.9749 -0.4324522     1.370030  
1 1 1 2   -31 16 o 6.1688  1.5125 0.0000  0.0000  ?       ?       0.4371  0.1854  ?       ?      6.1688  1.5125 ?              ?         
1 1 1 2   -31 18 o 3.2927  1.4551 -0.0181 0.1884  -0.0181 0.1884  ?       ?       3.2927  1.4551 ?       ?      ?              ?         
1 1 1 2   -31 19 o 2.5655  1.2474 0.0000  0.0000  ?       ?       -0.3076 0.2033  ?       ?      2.5655  1.2474 ?              ?         
1 1 1 2   -31 20 o 10.041  1.0047 1.1097  0.1809  1.7900  0.2765  0.6009  0.2391  12.987  1.0645 7.0938  1.7042 5.893659       2.009349  
1 1 1 2   -30 1  o 2.3834  1.1566 0.0000  0.0000  ?       ?       -0.2759 0.1733  ?       ?      2.3834  1.1566 ?              ?         
1 1 1 2   -30 2  o 6.2460  1.9823 0.0615  0.3469  -0.0327 0.3712  0.7101  0.9738  4.5521  2.0230 7.9399  3.4096 -3.387813      3.964613  
1 1 1 2   -30 3  o 10.509  2.0272 1.5437  0.4009  1.6128  0.4366  1.1731  1.0117  12.058  1.8106 8.9612  3.6276 3.096521       4.054325  
1 1 1 2   -30 4  o 10.866  2.0304 1.5768  0.3910  1.6079  0.4273  1.4167  0.9698  12.082  1.7682 9.6507  3.6557 2.431492       4.060833  
1 1 1 2   -30 5  o 3.9137  1.6444 0.0538  0.2182  0.0538  0.2182  ?       ?       3.9137  1.6444 ?       ?      ?              ?         
1 1 1 2   -30 8  o 17.696  0.9974 3.2258  0.3530  3.2258  0.3530  ?       ?       17.696  0.9974 ?       ?      ?              ?         
1 1 1 2   -30 11 o 13.720  0.6827 1.9169  0.1862  1.7150  0.2477  2.1790  0.2823  12.902  0.9600 14.538  0.9708 -1.635883      1.365325  
1 1 1 2   -30 12 o 4.4238  2.2123 0.0000  0.0000  ?       ?       -1.8524 0.8431  ?       ?      4.4238  2.2123 ?              ?         
1 1 1 2   -30 13 o 4.3249  1.0542 0.1549  0.1183  0.3133  0.1801  0.0348  0.1569  5.3190  1.5796 3.3307  1.3966 1.988315       2.108463  
1 1 1 2   -30 14 o 7.6373  0.9228 0.6420  0.1318  0.3717  0.1826  0.9359  0.1904  5.7619  1.5506 9.5127  1.0008 -3.750811      1.845523  
1 1 1 2   -30 15 o 5.3678  1.5769 0.3218  0.1803  0.3218  0.1803  ?       ?       5.3678  1.5769 ?       ?      ?              ?         
1 1 1 2   -30 16 o 5.7311  1.0697 0.3686  0.1246  0.4037  0.1792  0.3358  0.1735  5.9938  1.4973 5.4684  1.5281 0.5253229      2.139417  
1 1 1 2   -30 18 o 5.4313  1.1062 0.3248  0.1337  0.1867  0.1855  0.4742  0.1930  4.3880  1.6117 6.4745  1.5155 -2.086514      2.212312  
1 1 1 2   -30 19 o 7.6560  0.9758 0.6381  0.1451  0.5241  0.1936  0.7842  0.2193  6.7887  1.4677 8.5232  1.2863 -1.734492      1.951607  
1 1 1 2   -30 21 f 7.2587  1.0282 0.6359  0.1720  1.1881  0.2403  0.0556  0.2463  10.540  1.1399 3.9773  1.7116 6.562870       2.056477  
1 1 1 2   -29 1  o 15.504  0.7837 2.2397  0.2305  1.7026  0.2782  3.4156  0.4117  12.844  1.0830 18.165  1.1331 -5.320936      1.567448  
1 1 1 2   -29 2  o 18.334  0.7653 3.4084  0.2749  3.1553  0.3499  3.8163  0.4442  17.508  0.9994 19.161  1.1592 -1.652548      1.530532  
1 1 1 2   -29 3  o 7.9888  1.3260 0.6707  0.2119  0.6707  0.2119  ?       ?       7.9888  1.3260 ?       ?      ?              ?         
1 1 1 2   -29 5  o 9.9828  0.8932 1.1087  0.1618  0.7416  0.2424  1.4038  0.2173  8.2501  1.5268 11.716  0.9276 -3.465508      1.786453  
1 1 1 2   -29 6  o 9.9915  0.8225 1.0419  0.1571  1.0028  0.2608  1.0641  0.1968  9.7903  1.3321 10.193  0.9653 -0.4024134     1.645061  
1 1 1 2   -29 7  o 14.453  0.8297 1.9719  0.2287  1.4191  0.2808  3.0626  0.3944  11.696  1.2002 17.209  1.1458 -5.513333      1.659315  
1 1 1 2   -29 8  o 5.2921  0.8795 0.0545  0.1225  0.7293  0.2309  -0.2101 0.1446  8.3339  1.3853 2.2502  1.0841 6.083686       1.759071  
1 1 1 2   -29 9  o 15.914  0.8081 2.5844  0.2518  2.7915  0.4053  2.4543  0.3213  16.380  1.2373 15.447  1.0399 0.9325504      1.616218  
1 1 1 2   -29 10 o 7.3785  1.3792 0.5885  0.1960  0.5885  0.1960  ?       ?       7.3785  1.3792 ?       ?      ?              ?         
1 1 1 2   -29 12 o 9.4225  3.4763 0.0000  0.0000  ?       ?       1.2400  0.8641  ?       ?      9.4225  3.4763 ?              ?         
1 1 1 2   -29 13 o 5.7745  0.8818 0.2710  0.1231  0.7562  0.1979  -0.0354 0.1572  8.5395  1.1585 3.0096  1.3297 5.529924       1.763542  
1 1 1 2   -29 14 o 3.8971  0.9165 0.0789  0.1128  -0.2371 0.1749  0.3045  0.1477  2.5084  1.2045 5.2859  1.3817 -2.777473      1.833013  
1 1 1 2   -29 15 o 7.2020  0.8823 0.5258  0.1211  0.7646  0.1931  0.3708  0.1556  8.5823  1.1249 5.8217  1.3595 2.760625       1.764581  
1 1 1 2   -29 16 o 9.2378  1.0135 0.0000  0.0000  ?       ?       0.8824  0.1872  ?       ?      9.2378  1.0135 ?              ?         
1 1 1 2   -29 17 o 11.342  1.1250 1.3409  0.2552  1.3409  0.2552  ?       ?       11.342  1.1250 ?       ?      ?              ?         
1 1 1 2   -29 18 o 15.255  0.8203 2.4285  0.2497  2.2550  0.3410  2.6293  0.3668  14.668  1.1625 15.842  1.1576 -1.173845      1.640563  
1 1 1 2   -29 19 o 11.725  0.8230 1.4220  0.1914  1.6434  0.2942  1.2594  0.2520  12.497  1.1769 10.952  1.1507 1.545162       1.645927  
1 1 1 2   -29 20 o 5.8592  1.2835 0.3939  0.1649  0.4029  0.2487  0.3868  0.2204  5.9100  1.8760 5.8084  1.7521 0.1016140      2.566973  
1 1 1 2   -29 21 o 8.6623  1.1800 0.8625  0.2000  0.7845  0.2848  0.9383  0.2808  8.1343  1.7985 9.1902  1.5279 -1.055928      2.359936  
1 1 1 2   -29 22 o 9.5375  1.7532 0.0000  0.0000  ?       ?       1.0472  0.3219  ?       ?      9.5375  1.7532 ?              ?         
1 1 1 2   -29 24 o 4.9470  1.8460 0.2644  0.2450  0.2644  0.2450  ?       ?       4.9470  1.8460 ?       ?      ?              ?         
1 1 1 2   -28 0  o 2.6208  1.2722 -0.3394 0.2100  -0.3394 0.2100  ?       ?       2.6208  1.2722 ?       ?      ?              ?         
1 1 1 2   -28 1  o 29.277  1.0164 8.9644  0.5936  9.4933  0.8296  8.4096  0.8497  30.217  1.3727 28.336  1.4993 1.881258       2.032748  
1 1 1 2   -28 2  o 16.292  0.7402 2.5140  0.2294  2.1253  0.2769  3.3629  0.4092  14.457  0.9578 18.127  1.1288 -3.670056      1.480400  
1 1 1 2   -28 4  o 3.8326  1.3485 0.0000  0.0000  ?       ?       0.1348  0.1287  ?       ?      3.8326  1.3485 ?              ?         
1 1 1 2   -28 5  o 18.703  0.9695 3.5517  0.3627  3.5517  0.3627  ?       ?       18.703  0.9695 ?       ?      ?              ?         
1 1 1 2   -28 6  o 8.9769  0.9714 0.0000  0.0000  ?       ?       0.8182  0.1744  ?       ?      8.9769  0.9714 ?              ?         
1 1 1 2   -28 7  o 5.7453  0.8436 0.3465  0.1227  -0.1019 0.1807  0.7303  0.1672  3.0113  1.3693 8.4793  0.9858 -5.468062      1.687241  
1 1 1 2   -28 8  o 14.724  0.9546 0.0000  0.0000  ?       ?       2.2000  0.2811  ?       ?      14.724  0.9546 ?              ?         
1 1 1 2   -28 9  o 8.9907  1.2129 0.8845  0.1616  0.8245  0.3869  0.8972  0.1779  8.5781  2.2337 9.4034  0.9460 -0.8253107     2.425743  
1 1 1 2   -28 12 o 12.558  1.5073 2.9123  0.3339  3.6152  0.3699  -0.1794 0.7758  18.838  0.9819 6.2783  2.8503 12.55990       3.014642  
1 1 1 2   -28 13 o 10.888  0.9037 0.0000  0.0000  ?       ?       1.2073  0.1968  ?       ?      10.888  0.9037 ?              ?         
1 1 1 2   -28 14 o 13.367  0.8806 1.8219  0.2354  1.8219  0.2354  ?       ?       13.367  0.8806 ?       ?      ?              ?         
1 1 1 2   -28 15 o 4.6183  1.4069 0.0000  0.0000  ?       ?       0.2272  0.1417  ?       ?      4.6183  1.4069 ?              ?         
1 1 1 2   -28 16 o 12.358  0.8747 1.5618  0.2162  1.5618  0.2162  ?       ?       12.358  0.8747 ?       ?      ?              ?         
1 1 1 2   -28 17 o 8.5208  1.0334 0.0000  0.0000  ?       ?       0.7468  0.1761  ?       ?      8.5208  1.0334 ?              ?         
1 1 1 2   -28 18 o 7.8751  0.8619 0.6590  0.1310  0.7752  0.1865  0.5459  0.1840  8.6538  1.0776 7.0964  1.3455 1.557436       1.723874  
1 1 1 2   -28 19 o 5.0403  1.5775 0.2775  0.1765  0.2775  0.1765  ?       ?       5.0403  1.5775 ?       ?      ?              ?         
1 1 1 2   -28 20 o 5.1638  1.0464 0.2647  0.1351  0.5125  0.1910  0.0164  0.1912  6.8035  1.4469 3.5242  1.5119 3.279299       2.092700  
1 1 1 2   -28 21 o 5.0404  1.7888 0.0000  0.0000  ?       ?       0.2658  0.2268  ?       ?      5.0404  1.7888 ?              ?         
1 1 1 2   -28 22 o 2.2830  1.1372 -0.4996 0.2075  -0.4996 0.2075  ?       ?       2.2830  1.1372 ?       ?      ?              ?         
1 1 1 2   -28 23 o 4.7500  1.9068 0.0000  0.0000  ?       ?       0.1936  0.2763  ?       ?      4.7500  1.9068 ?              ?         
1 1 1 2   -28 24 o 7.5430  1.2726 0.6486  0.1847  0.5491  0.2316  0.8225  0.3063  6.8266  1.7005 8.2593  1.8938 -1.432779      2.545251  
1 1 1 2   -28 25 f 3.1679  1.1542 -0.6852 0.2293  -0.5823 0.2431  -1.5135 0.6900  2.4365  1.2161 3.8994  1.9622 -1.462969      2.308443  
1 1 1 2   -27 0  o 17.197  0.7228 2.9023  0.2432  2.5269  0.3075  3.5304  0.3977  15.776  0.9745 18.619  1.0679 -2.843084      1.445688  
1 1 1 2   -27 1  f 27.289  1.2355 7.6230  0.6743  7.6230  0.6743  ?       ?       27.289  1.2355 ?       ?      ?              ?         
1 1 1 2   -27 3  o 34.656  1.5375 12.403  1.0657  12.403  1.0657  ?       ?       34.656  1.5375 ?       ?      ?              ?         
1 1 1 2   -27 5  o 15.598  0.9244 2.4599  0.2884  2.4599  0.2884  ?       ?       15.598  0.9244 ?       ?      ?              ?         
1 1 1 2   -27 6  o 2.4098  1.1733 -0.3168 0.1811  -0.3168 0.1811  ?       ?       2.4098  1.1733 ?       ?      ?              ?         
1 1 1 2   -27 7  o 7.7213  1.2080 0.6073  0.1865  0.6073  0.1865  ?       ?       7.7213  1.2080 ?       ?      ?              ?         
1 1 1 2   -27 9  o 25.054  1.7035 6.5180  0.8536  6.5180  0.8536  ?       ?       25.054  1.7035 ?       ?      ?              ?         
1 1 1 2   -27 10 o 14.162  0.8787 2.0269  0.2489  2.0269  0.2489  ?       ?       14.162  0.8787 ?       ?      ?              ?         
1 1 1 2   -27 11 o 17.243  0.7126 3.0099  0.2431  2.9681  0.3202  3.0668  0.3736  17.119  0.9351 17.366  1.0756 -0.2467213     1.425228  
1 1 1 2   -27 12 o 4.0505  2.0430 0.0000  0.0000  ?       ?       -2.3437 0.7821  ?       ?      4.0505  2.0430 ?              ?         
1 1 1 2   -27 13 o 19.861  0.7237 3.9244  0.2804  3.6440  0.3539  4.3973  0.4595  18.957  0.9333 20.766  1.1063 -1.809572      1.447434  
1 1 1 2   -27 15 o 14.990  0.6519 2.2461  0.1913  2.1256  0.2440  2.4386  0.3084  14.493  0.8417 15.487  0.9956 -0.9938679     1.303731  
1 1 1 2   -27 16 o 5.6204  0.9531 0.3381  0.1068  0.4217  0.1548  0.2623  0.1474  6.2860  1.2761 4.9548  1.4160 1.331178       1.906207  
1 1 1 2   -27 17 o 6.2887  0.8931 0.4142  0.1102  0.5231  0.1638  0.3241  0.1489  7.1152  1.1514 5.4621  1.3657 1.653098       1.786273  
1 1 1 2   -27 18 o 11.567  0.8826 1.3669  0.2042  1.3669  0.2042  ?       ?       11.567  0.8826 ?       ?      ?              ?         
1 1 1 2   -27 19 o 9.5947  1.1678 0.0000  0.0000  ?       ?       0.9554  0.2241  ?       ?      9.5947  1.1678 ?              ?         
1 1 1 2   -27 21 o 8.7470  0.9314 0.8008  0.1566  0.6281  0.2069  1.0326  0.2396  7.5720  1.4185 9.9220  1.2074 -2.349970      1.862728  
1 1 1 2   -27 22 o 5.7751  0.9173 -0.0082 0.1619  -0.5146 0.2005  0.9404  0.2745  2.2028  1.1002 9.3475  1.4681 -7.144669      1.834533  
1 1 1 2   -27 23 o 10.142  1.2110 1.0859  0.2456  1.0859  0.2456  ?       ?       10.142  1.2110 ?       ?      ?              ?         
1 1 1 2   -27 24 o 7.5762  1.6491 0.6604  0.2429  0.6604  0.2429  ?       ?       7.5762  1.6491 ?       ?      ?              ?         
1 1 1 2   -27 25 o 6.5737  1.4532 0.5084  0.2004  0.4985  0.2370  0.5333  0.3752  6.5302  1.7702 6.6172  2.3051 -0.8695650E-01 2.906413  
1 1 1 2   -27 26 o 6.2421  1.0197 0.4071  0.1980  0.9566  0.2514  -0.4903 0.3212  9.3485  1.3444 3.1357  1.5337 6.212779       2.039499  
1 1 1 2   -26 0  o 6.0226  1.6017 0.3862  0.1963  0.3862  0.1963  ?       ?       6.0226  1.6017 ?       ?      ?              ?         
1 1 1 2   -26 1  f 24.844  1.1403 6.2535  0.5666  6.2535  0.5666  ?       ?       24.844  1.1403 ?       ?      ?              ?         
1 1 1 2   -26 2  f 31.768  1.6159 10.608  1.0211  12.045  1.4659  9.2538  1.4232  33.941  2.1595 29.595  2.4044 4.345972       3.231795  
1 1 1 2   -26 3  o 7.7943  1.9907 0.2895  0.3113  0.1292  0.3373  1.2078  0.8076  5.1539  2.0912 10.435  3.3879 -5.280679      3.981360  
1 1 1 2   -26 4  o 10.910  1.8581 1.3885  0.3390  1.4659  0.3743  1.0351  0.7997  11.970  1.5634 9.8505  3.3713 2.119363       3.716182  
1 1 1 2   -26 5  o 21.863  1.0508 4.8285  0.4595  4.8285  0.4595  ?       ?       21.863  1.0508 ?       ?      ?              ?         
1 1 1 2   -26 6  o 20.882  1.0008 4.4004  0.4180  4.4004  0.4180  ?       ?       20.882  1.0008 ?       ?      ?              ?         
1 1 1 2   -26 7  o 12.013  0.6583 1.4505  0.1575  1.2686  0.2169  1.6533  0.2290  11.215  0.9668 12.811  0.8938 -1.596161      1.316624  
1 1 1 2   -26 8  o 18.282  0.9396 3.3698  0.3435  3.3698  0.3435  ?       ?       18.282  0.9396 ?       ?      ?              ?         
1 1 1 2   -26 9  o 5.2353  2.0303 0.1916  0.3042  0.1916  0.3042  ?       ?       5.2353  2.0303 ?       ?      ?              ?         
1 1 1 2   -26 10 o 40.285  1.7521 16.713  1.4116  16.713  1.4116  ?       ?       40.285  1.7521 ?       ?      ?              ?         
1 1 1 2   -26 12 o 5.2495  2.5359 0.0000  0.0000  ?       ?       -1.1255 0.8052  ?       ?      5.2495  2.5359 ?              ?         
1 1 1 2   -26 13 o 22.379  0.7586 5.0279  0.3353  4.7898  0.4365  5.3705  0.5236  21.758  1.0031 23.000  1.1382 -1.242702      1.517183  
1 1 1 2   -26 15 o 11.931  0.8273 1.4378  0.1974  1.4378  0.1974  ?       ?       11.931  0.8273 ?       ?      ?              ?         
1 1 1 2   -26 16 o 22.146  1.0227 4.9864  0.4530  4.9864  0.4530  ?       ?       22.146  1.0227 ?       ?      ?              ?         
1 1 1 2   -26 17 o 12.210  0.8966 0.0000  0.0000  ?       ?       1.5101  0.2189  ?       ?      12.210  0.8966 ?              ?         
1 1 1 2   -26 18 o 2.8157  0.8914 -0.1685 0.1141  0.0561  0.1676  -0.3625 0.1558  3.5941  1.4688 2.0373  1.0106 1.556882       1.782880  
1 1 1 2   -26 19 o 9.6460  0.7517 0.9621  0.1427  1.1727  0.2041  0.7606  0.1996  10.711  0.9526 8.5810  1.1632 2.130041       1.503476  
1 1 1 2   -26 20 o 6.0480  1.6557 0.0000  0.0000  ?       ?       0.4068  0.2061  ?       ?      6.0480  1.6557 ?              ?         
1 1 1 2   -26 21 o 4.6662  1.4835 0.0436  0.1868  0.0654  0.1959  -0.1745 0.6197  3.8305  1.5805 5.5020  2.5110 -1.671513      2.967009  
1 1 1 2   -26 22 o 9.6280  3.0227 0.0000  0.0000  ?       ?       1.2449  0.6473  ?       ?      9.6280  3.0227 ?              ?         
1 1 1 2   -26 23 o 6.8755  1.7925 0.4542  0.2531  0.4021  0.2741  0.7546  0.6583  5.9757  1.9739 7.7754  2.9927 -1.799637      3.585088  
1 1 1 2   -26 24 o 9.0626  1.7323 1.0515  0.2904  1.0698  0.3266  0.9827  0.6345  9.6994  1.7473 8.4258  2.9916 1.273540       3.464539  
1 1 1 2   -26 25 o 7.1318  1.9629 0.6069  0.2887  0.6069  0.2887  ?       ?       7.1318  1.9629 ?       ?      ?              ?         
1 1 1 2   -26 26 o 6.1209  1.3256 0.3255  0.2188  -0.0867 0.2922  0.8521  0.3302  3.8474  1.7474 8.3944  1.9939 -4.546926      2.651252  
1 1 1 2   -26 27 f 5.2681  1.8725 0.3191  0.2486  0.3191  0.2486  ?       ?       5.2681  1.8725 ?       ?      ?              ?         
1 1 1 2   -25 0  o 11.364  0.7186 1.0090  0.1420  2.3371  0.2841  0.5668  0.1639  15.235  0.9323 7.4934  1.0937 7.741700       1.437132  
1 1 1 2   -25 2  o 16.596  0.9242 2.7728  0.3068  2.7728  0.3068  ?       ?       16.596  0.9242 ?       ?      ?              ?         
1 1 1 2   -25 3  o 14.643  0.6540 2.1307  0.1903  2.4534  0.2882  1.8812  0.2534  15.614  0.9229 13.672  0.9269 1.942094       1.307997  
1 1 1 2   -25 4  o 34.365  1.0911 11.958  0.7483  12.881  1.1013  11.167  1.0198  35.590  1.5473 33.140  1.5387 2.450069       2.182117  
1 1 1 2   -25 5  o 13.591  0.8920 1.8574  0.2425  1.8574  0.2425  ?       ?       13.591  0.8920 ?       ?      ?              ?         
1 1 1 2   -25 6  o 19.555  0.9677 3.8487  0.3785  3.8487  0.3785  ?       ?       19.555  0.9677 ?       ?      ?              ?         
1 1 1 2   -25 7  f 14.735  0.6891 2.1221  0.1991  1.8812  0.2531  2.5131  0.3226  13.675  0.9256 15.796  1.0210 -2.120788      1.378101  
1 1 1 2   -25 8  o 19.783  0.8950 3.9160  0.3521  3.5515  0.4689  4.3873  0.5332  18.741  1.2510 20.825  1.2802 -2.083549      1.789933  
1 1 1 2   -25 9  o 31.189  1.8987 0.0000  0.0000  ?       ?       9.9880  1.1844  ?       ?      31.189  1.8987 ?              ?         
1 1 1 2   -25 10 o 19.830  0.8905 3.9113  0.3478  4.3736  0.5525  3.6079  0.4475  20.769  1.3301 18.891  1.1845 1.878542       1.781035  
1 1 1 2   -25 11 o 16.571  0.7785 2.7710  0.2578  2.6172  0.3601  2.9327  0.3692  16.097  1.1187 17.045  1.0830 -0.9478283     1.556991  
1 1 1 2   -25 12 o 31.253  1.9193 10.053  1.1997  10.053  1.1997  ?       ?       31.253  1.9193 ?       ?      ?              ?         
1 1 1 2   -25 13 o 14.176  0.6990 1.9338  0.1911  2.3792  0.3268  1.7023  0.2356  15.350  1.0646 13.001  0.9060 2.348558       1.397910  
1 1 1 2   -25 14 o 10.459  0.6958 1.1023  0.1424  0.8181  0.1943  1.4320  0.2093  8.9944  1.0800 11.923  0.8777 -2.928256      1.391623  
1 1 1 2   -25 15 o 16.821  0.7843 2.6560  0.2493  3.5200  0.4516  2.2776  0.2989  18.625  1.2125 15.017  0.9952 3.607666       1.568626  
1 1 1 2   -25 16 o 14.638  0.7336 2.1200  0.2105  2.4139  0.3407  1.9387  0.2676  15.427  1.1042 13.848  0.9662 1.578834       1.467272  
1 1 1 2   -25 17 o 23.909  1.0577 5.8605  0.5036  6.1888  0.7546  5.5967  0.6763  24.489  1.5407 23.329  1.4495 1.159456       2.115398  
1 1 1 2   -25 18 o 6.6816  1.2460 0.0000  0.0000  ?       ?       0.4711  0.1603  ?       ?      6.6816  1.2460 ?              ?         
1 1 1 2   -25 19 o 17.295  0.7298 3.0491  0.2444  3.0684  0.3098  3.0174  0.3977  17.406  0.8899 17.185  1.1570 0.2201061      1.459650  
1 1 1 2   -25 22 o 4.7924  1.0840 0.0642  0.1491  -0.2249 0.1891  0.5391  0.2424  2.6781  1.2779 6.9068  1.7514 -4.228700      2.167992  
1 1 1 2   -25 23 o 12.950  0.8261 1.5669  0.2028  1.1865  0.2445  2.4040  0.3627  10.697  1.1429 15.202  1.1930 -4.505199      1.652119  
1 1 1 2   -25 25 o 12.210  1.4028 0.0000  0.0000  ?       ?       1.5980  0.3425  ?       ?      12.210  1.4028 ?              ?         
1 1 1 2   -25 27 o 4.5381  1.8410 0.1566  0.2613  0.1566  0.2613  ?       ?       4.5381  1.8410 ?       ?      ?              ?         
1 1 1 2   -25 28 o 2.7222  1.3737 0.0000  0.0000  ?       ?       -1.0119 0.3551  ?       ?      2.7222  1.3737 ?              ?         
1 1 1 2   -24 0  o 8.2360  1.0229 0.6546  0.1385  0.7890  0.2980  0.6175  0.1564  8.6394  1.7855 7.8326  0.9986 0.8067851      2.045831  
1 1 1 2   -24 1  o 32.795  1.4245 10.886  0.9253  10.020  1.2110  12.102  1.4345  31.281  1.9357 34.310  2.0905 -3.028858      2.848998  
1 1 1 2   -24 2  o 37.648  2.3144 14.635  1.7427  14.635  1.7427  ?       ?       37.648  2.3144 ?       ?      ?              ?         
1 1 1 2   -24 3  o 28.293  1.2469 8.0758  0.7056  8.0758  0.7056  ?       ?       28.293  1.2469 ?       ?      ?              ?         
1 1 1 2   -24 4  o 23.602  1.0781 5.6055  0.5089  5.6055  0.5089  ?       ?       23.602  1.0781 ?       ?      ?              ?         
1 1 1 2   -24 5  o 22.586  1.0554 5.1311  0.4768  5.1311  0.4768  ?       ?       22.586  1.0554 ?       ?      ?              ?         
1 1 1 2   -24 6  o 29.679  1.3008 8.8863  0.7721  8.8863  0.7721  ?       ?       29.679  1.3008 ?       ?      ?              ?         
1 1 1 2   -24 7  o 6.4348  0.8681 0.4881  0.1049  0.2052  0.1640  0.6841  0.1365  4.6133  1.5268 8.2562  0.8267 -3.642879      1.736200  
1 1 1 2   -24 8  o 31.057  1.3457 9.7420  0.8358  9.7420  0.8358  ?       ?       31.057  1.3457 ?       ?      ?              ?         
1 1 1 2   -24 9  o 28.512  1.8053 8.2857  1.0295  8.2857  1.0295  ?       ?       28.512  1.8053 ?       ?      ?              ?         
1 1 1 2   -24 10 o 37.235  1.1604 14.058  0.8629  14.966  1.2610  13.258  1.1833  38.361  1.6436 36.108  1.6385 2.252678       2.320779  
1 1 1 2   -24 11 o 33.597  1.4454 11.442  0.9713  11.442  0.9713  ?       ?       33.597  1.4454 ?       ?      ?              ?         
1 1 1 2   -24 12 o 8.6914  0.9045 0.7595  0.1572  0.7595  0.1572  ?       ?       8.6914  0.9045 ?       ?      ?              ?         
1 1 1 2   -24 13 o 26.700  0.8557 7.1957  0.4559  7.1211  0.6231  7.2817  0.6689  26.560  1.1731 26.841  1.2460 -0.2817383     1.711311  
1 1 1 2   -24 15 o 16.630  0.8306 2.7807  0.2763  2.7807  0.2763  ?       ?       16.630  0.8306 ?       ?      ?              ?         
1 1 1 2   -24 16 o 24.879  0.8318 6.2693  0.4130  6.7735  0.5878  5.7777  0.5805  25.877  1.1358 23.880  1.2154 1.997370       1.663523  
1 1 1 2   -24 17 o 8.4585  0.9127 0.7213  0.1544  0.7213  0.1544  ?       ?       8.4585  0.9127 ?       ?      ?              ?         
1 1 1 2   -24 19 f 23.480  0.8011 5.6187  0.3754  5.7927  0.5204  5.4298  0.5422  23.875  1.0898 23.085  1.1744 0.7896957      1.602108  
1 1 1 2   -24 20 o 6.3420  1.4520 0.0000  0.0000  ?       ?       0.4314  0.1803  ?       ?      6.3420  1.4520 ?              ?         
1 1 1 2   -24 21 o 2.9129  1.3781 0.0000  0.0000  ?       ?       -0.2428 0.2147  ?       ?      2.9129  1.3781 ?              ?         
1 1 1 2   -24 22 o 4.7588  1.0214 0.1613  0.1462  0.4730  0.1919  -0.2696 0.2256  6.5902  1.4909 2.9275  1.3966 3.662666       2.042877  
1 1 1 2   -24 23 o 15.075  0.7493 2.3751  0.2220  2.5666  0.2964  2.1302  0.3352  15.827  0.9364 14.323  1.1701 1.504374       1.498689  
1 1 1 2   -24 24 o 3.5545  1.6573 -0.2193 0.2880  -0.2193 0.2880  ?       ?       3.5545  1.6573 ?       ?      ?              ?         
1 1 1 2   -24 25 o 7.2111  2.2955 0.6249  0.3721  0.6249  0.3721  ?       ?       7.2111  2.2955 ?       ?      ?              ?         
1 1 1 2   -24 26 o 6.4449  1.7222 0.4613  0.3041  0.4856  0.4339  0.4378  0.4262  6.5488  2.4539 6.3409  2.4172 0.2079334      3.444488  
1 1 1 2   -24 27 o 8.2456  1.7222 0.8668  0.3146  0.6184  0.4436  1.1182  0.4463  7.0588  2.5018 9.4324  2.3675 -2.373623      3.444413  
1 1 1 2   -24 28 o 3.6831  1.2386 -0.2500 0.2202  -0.2370 0.2568  -0.2860 0.4281  3.1931  1.5090 4.1731  1.9646 -0.9799657     2.477260  
1 1 1 2   -23 0  o 30.254  1.3258 9.2298  0.8022  9.2298  0.8022  ?       ?       30.254  1.3258 ?       ?      ?              ?         
1 1 1 2   -23 1  o 34.950  1.5071 12.343  1.0534  12.343  1.0534  ?       ?       34.950  1.5071 ?       ?      ?              ?         
1 1 1 2   -23 2  o 12.669  0.9128 1.6107  0.2313  1.6107  0.2313  ?       ?       12.669  0.9128 ?       ?      ?              ?         
1 1 1 2   -23 4  o 16.081  0.9848 0.0000  0.0000  ?       ?       2.5959  0.3167  ?       ?      16.081  0.9848 ?              ?         
1 1 1 2   -23 5  o 32.414  1.0232 10.600  0.6628  10.895  0.9295  10.296  0.9455  32.878  1.4136 31.950  1.4796 0.9282608      2.046362  
1 1 1 2   -23 6  o 27.601  0.8968 7.6511  0.4917  7.5390  0.6559  7.7947  0.7428  27.380  1.1977 27.821  1.3350 -0.4414101     1.793526  
1 1 1 2   -23 7  o 19.732  0.7083 3.9140  0.2781  3.9596  0.3760  3.8589  0.4132  19.863  0.9465 19.601  1.0539 0.2624969      1.416580  
1 1 1 2   -23 8  o 7.5450  0.9013 0.0000  0.0000  ?       ?       0.5712  0.1360  ?       ?      7.5450  0.9013 ?              ?         
1 1 1 2   -23 10 o 35.614  1.0979 12.829  0.7818  13.058  1.1012  12.595  1.1102  35.941  1.5320 35.287  1.5730 0.6537666      2.195788  
1 1 1 2   -23 11 o 28.296  1.2238 8.0640  0.6926  8.0640  0.6926  ?       ?       28.296  1.2238 ?       ?      ?              ?         
1 1 1 2   -23 12 o 10.251  1.5281 0.9250  0.1508  0.9040  0.1549  1.3078  0.6614  9.4926  0.8157 11.009  2.9453 -1.516937      3.056139  
1 1 1 2   -23 13 o 7.4488  0.6343 0.5436  0.0932  0.6870  0.1444  0.4412  0.1220  8.2708  0.8728 6.6269  0.9207 1.643916       1.268656  
1 1 1 2   -23 14 o 10.256  0.7786 1.0559  0.1597  1.0559  0.1597  ?       ?       10.256  0.7786 ?       ?      ?              ?         
1 1 1 2   -23 15 o 10.360  0.5504 1.0662  0.1132  1.2690  0.1691  0.9016  0.1523  11.244  0.7521 9.4749  0.8039 1.769218       1.100862  
1 1 1 2   -23 17 o 10.001  0.8314 1.0057  0.1663  1.0057  0.1663  ?       ?       10.001  0.8314 ?       ?      ?              ?         
1 1 1 2   -23 18 o 24.748  0.8205 6.2110  0.4051  6.4221  0.5599  5.9791  0.5868  25.202  1.1109 24.293  1.2078 0.9090805      1.640964  
1 1 1 2   -23 21 o 15.849  0.6747 2.4858  0.2078  2.3067  0.2605  2.7989  0.3445  15.103  0.8625 16.595  1.0378 -1.492256      1.349438  
1 1 1 2   -23 22 o 22.750  0.8137 5.2129  0.3674  6.1890  0.5556  4.4548  0.4897  24.625  1.1282 20.875  1.1729 3.749933       1.627401  
1 1 1 2   -23 23 o 7.6560  1.0817 0.5694  0.1586  0.3980  0.1957  0.8975  0.2708  6.0413  1.5960 9.2706  1.4607 -3.229265      2.163495  
1 1 1 2   -23 24 o 12.280  1.2554 0.0000  0.0000  ?       ?       1.5720  0.3083  ?       ?      12.280  1.2554 ?              ?         
1 1 1 2   -23 25 o 7.6828  1.1653 0.7528  0.1801  1.0247  0.2253  0.2714  0.2998  9.9540  1.1317 5.4116  2.0374 4.542429       2.330616  
1 1 1 2   -23 26 o 4.4673  1.9493 0.0000  0.0000  ?       ?       0.0188  0.3281  ?       ?      4.4673  1.9493 ?              ?         
1 1 1 2   -23 27 o 4.9552  1.3482 0.2263  0.1849  0.2631  0.2256  0.1510  0.3225  5.0298  1.7841 4.8806  2.0217 0.1491838      2.696328  
1 1 1 2   -23 28 o 8.0215  1.5909 0.7256  0.2462  0.7256  0.2462  ?       ?       8.0215  1.5909 ?       ?      ?              ?         
1 1 1 2   -23 29 o 13.267  0.9284 1.7568  0.2354  1.4699  0.2861  2.3590  0.4145  11.767  1.2156 14.766  1.4035 -2.998367      1.856722  
1 1 1 2   -23 30 o 3.6839  1.2155 -0.2273 0.2064  -0.3607 0.2537  0.0340  0.3552  2.8782  1.3976 4.4896  1.9891 -1.611411      2.431017  
1 1 1 2   -22 0  o 17.088  0.9387 2.9288  0.3208  2.9288  0.3208  ?       ?       17.088  0.9387 ?       ?      ?              ?         
1 1 1 2   -22 1  o 40.681  1.2518 16.655  1.0168  17.711  1.4914  15.739  1.3898  41.879  1.7806 39.482  1.7600 2.396221       2.503655  
1 1 1 2   -22 2  o 35.217  1.1045 12.309  0.7717  14.017  1.1860  11.054  1.0163  37.301  1.5898 33.133  1.5336 4.167793       2.208927  
1 1 1 2   -22 3  o 16.065  0.8922 2.5867  0.2867  2.5867  0.2867  ?       ?       16.065  0.8922 ?       ?      ?              ?         
1 1 1 2   -22 4  o 30.413  1.3129 9.2947  0.7986  9.2947  0.7986  ?       ?       30.413  1.3129 ?       ?      ?              ?         
1 1 1 2   -22 5  o 24.053  1.0872 5.8045  0.5230  5.8045  0.5230  ?       ?       24.053  1.0872 ?       ?      ?              ?         
1 1 1 2   -22 6  f 28.652  1.2468 8.2452  0.7145  8.2452  0.7145  ?       ?       28.652  1.2468 ?       ?      ?              ?         
1 1 1 2   -22 7  o 36.950  1.1381 13.706  0.8395  14.630  1.2322  12.905  1.1469  38.107  1.6168 35.793  1.6022 2.313461       2.276148  
1 1 1 2   -22 8  o 23.639  0.7894 5.6080  0.3729  5.9508  0.5316  5.2762  0.5231  24.352  1.0916 22.926  1.1407 1.425476       1.578848  
1 1 1 2   -22 9  o 20.464  1.0700 0.0000  0.0000  ?       ?       4.2023  0.4379  ?       ?      20.464  1.0700 ?              ?         
1 1 1 2   -22 10 o 17.543  1.2840 3.0940  0.4505  3.0940  0.4505  ?       ?       17.543  1.2840 ?       ?      ?              ?         
1 1 1 2   -22 11 o 22.360  1.4277 5.0360  0.6385  5.0360  0.6385  ?       ?       22.360  1.4277 ?       ?      ?              ?         
1 1 1 2   -22 12 o 5.3243  1.7816 0.2704  0.2233  0.2704  0.2233  ?       ?       5.3243  1.7816 ?       ?      ?              ?         
1 1 1 2   -22 13 o 13.539  1.1489 1.8435  0.3111  1.8435  0.3111  ?       ?       13.539  1.1489 ?       ?      ?              ?         
1 1 1 2   -22 14 o 9.6578  1.2681 0.9399  0.2449  0.9399  0.2449  ?       ?       9.6578  1.2681 ?       ?      ?              ?         
1 1 1 2   -22 15 o 25.636  1.0029 6.6752  0.4964  6.4970  0.8100  6.7823  0.6282  25.325  1.5992 25.946  1.2106 -0.6211014     2.005771  
1 1 1 2   -22 16 o 17.839  1.2365 3.2126  0.4412  3.2126  0.4412  ?       ?       17.839  1.2365 ?       ?      ?              ?         
1 1 1 2   -22 17 o 6.1537  1.0344 0.3244  0.1128  0.5909  0.2335  0.2434  0.1288  7.4823  1.6065 4.8252  1.3036 2.657093       2.068851  
1 1 1 2   -22 18 o 9.6177  0.8109 0.9296  0.1560  0.9296  0.1560  ?       ?       9.6177  0.8109 ?       ?      ?              ?         
1 1 1 2   -22 19 o 9.6088  0.6652 0.9020  0.1259  0.7393  0.1630  1.1421  0.1981  8.5673  0.9515 10.650  0.9298 -2.083012      1.330410  
1 1 1 2   -22 20 o 13.403  0.6434 1.8327  0.1699  1.9716  0.2272  1.6568  0.2558  13.997  0.8117 12.810  0.9984 1.186948       1.286719  
1 1 1 2   -22 22 o 11.342  0.9432 1.3030  0.2140  1.3030  0.2140  ?       ?       11.342  0.9432 ?       ?      ?              ?         
1 1 1 2   -22 23 o 9.7923  1.3820 0.0000  0.0000  ?       ?       0.9885  0.2707  ?       ?      9.7923  1.3820 ?              ?         
1 1 1 2   -22 24 f 8.4616  1.6522 0.0000  0.0000  ?       ?       0.7771  0.2696  ?       ?      8.4616  1.6522 ?              ?         
1 1 1 2   -22 25 o 5.3745  1.3036 0.2715  0.1600  0.2097  0.1928  0.4081  0.2869  4.6471  1.6493 6.1019  2.0194 -1.454791      2.607296  
1 1 1 2   -22 28 o 3.3120  1.1009 -0.2560 0.1934  -0.0714 0.2364  -0.6290 0.3360  3.5329  1.5907 3.0910  1.5223 0.4418545      2.201793  
1 1 1 2   -22 29 o 4.8010  1.3625 0.0974  0.1972  -0.0556 0.2406  0.4109  0.3444  3.5958  1.6124 6.0062  2.1968 -2.410394      2.725044  
1 1 1 2   -22 30 o 3.5689  1.1319 -0.2482 0.2046  0.1376  0.2495  -1.0423 0.3579  4.4013  1.7941 2.7365  1.3805 1.664809       2.263755  
1 1 1 2   -22 31 f 6.4700  1.9213 0.5182  0.2664  0.5182  0.2664  ?       ?       6.4700  1.9213 ?       ?      ?              ?         
1 1 1 2   -21 0  o 5.5149  1.5560 0.1488  0.2688  0.3844  0.2811  -2.3687 0.9189  6.2389  1.9961 4.7909  2.3874 1.447994       3.111904  
1 1 1 2   -21 1  o 46.848  2.0535 22.333  1.9233  23.195  2.7503  21.509  2.6906  47.738  2.8806 45.957  2.9273 1.781044       4.106970  
1 1 1 2   -21 2  o 2.9649  1.4601 -0.6258 0.3009  -0.6258 0.3009  ?       ?       2.9649  1.4601 ?       ?      ?              ?         
1 1 1 2   -21 3  o 41.533  1.6773 14.557  1.0506  13.279  1.1352  22.187  2.7737  36.355  1.5613 46.710  2.9691 -10.35431      3.354588  
1 1 1 2   -21 4  o 49.644  1.4942 24.737  1.4792  26.305  2.1982  23.441  1.9996  51.067  2.1522 48.222  2.0734 2.845402       2.988473  
1 1 1 2   -21 5  o 30.723  1.3364 9.4707  0.8212  9.4707  0.8212  ?       ?       30.723  1.3364 ?       ?      ?              ?         
1 1 1 2   -21 7  o 45.528  1.3700 20.870  1.2468  20.666  1.7309  21.091  1.7975  45.301  1.9104 45.755  1.9643 -0.4548225     2.740094  
1 1 1 2   -21 8  o 81.089  3.4499 67.336  5.5950  67.336  5.5950  ?       ?       81.089  3.4499 ?       ?      ?              ?         
1 1 1 2   -21 11 f 27.409  0.8625 7.1774  0.4529  6.3712  0.5534  8.8124  0.7881  25.201  1.0980 29.617  1.3306 -4.415401      1.725077  
1 1 1 2   -21 12 o 15.205  1.5670 3.4606  0.3494  4.7060  0.4216  0.7290  0.6245  21.664  0.9731 8.7464  2.9791 12.91760       3.134049  
1 1 1 2   -21 13 o 11.744  0.5257 1.3814  0.1234  1.4471  0.1758  1.3176  0.1733  12.019  0.7311 11.468  0.7556 0.5509005      1.051455  
1 1 1 2   -21 14 o 10.920  0.7704 0.0000  0.0000  ?       ?       1.1950  0.1683  ?       ?      10.920  0.7704 ?              ?         
1 1 1 2   -21 15 o 11.469  0.7170 1.3181  0.1644  1.3181  0.1644  ?       ?       11.469  0.7170 ?       ?      ?              ?         
1 1 1 2   -21 16 o 4.0570  1.3352 0.1587  0.1254  0.1587  0.1254  ?       ?       4.0570  1.3352 ?       ?      ?              ?         
1 1 1 2   -21 17 f 9.3099  0.5734 0.8722  0.1057  1.0371  0.1517  0.7170  0.1472  10.169  0.7461 8.4508  0.8710 1.718262       1.146815  
1 1 1 2   -21 18 o 20.406  0.9225 4.1869  0.3765  4.1869  0.3765  ?       ?       20.406  0.9225 ?       ?      ?              ?         
1 1 1 2   -21 19 o 28.272  0.8878 8.0120  0.4997  8.8191  0.7516  7.3727  0.6690  29.533  1.2725 27.011  1.2383 2.522245       1.775593  
1 1 1 2   -21 21 o 20.434  0.9659 4.2122  0.3948  4.2122  0.3948  ?       ?       20.434  0.9659 ?       ?      ?              ?         
1 1 1 2   -21 22 o 4.2072  1.2617 0.0505  0.1709  0.1735  0.1796  -1.1311 0.5568  4.4355  1.5900 3.9788  1.9596 0.4567099      2.523453  
1 1 1 2   -21 23 o 3.5491  1.2414 -0.3186 0.1745  -0.2941 0.1850  -0.5161 0.5255  2.4962  1.2075 4.6019  2.1695 -2.105629      2.482886  
1 1 1 2   -21 24 o 3.5329  1.7736 0.0000  0.0000  ?       ?       -1.5014 0.5474  ?       ?      3.5329  1.7736 ?              ?         
1 1 1 2   -21 25 o 7.3121  1.4276 0.6585  0.2201  0.7773  0.2481  0.2200  0.4766  8.6328  1.4369 5.9915  2.4672 2.641319       2.855159  
1 1 1 2   -21 26 o 8.6679  1.4222 0.7940  0.2466  0.7940  0.2466  ?       ?       8.6679  1.4222 ?       ?      ?              ?         
1 1 1 2   -21 27 o 4.6199  1.7485 0.1849  0.2217  0.1849  0.2217  ?       ?       4.6199  1.7485 ?       ?      ?              ?         
1 1 1 2   -21 28 f 7.7264  2.0995 0.0000  0.0000  ?       ?       0.7094  0.3328  ?       ?      7.7264  2.0995 ?              ?         
1 1 1 2   -21 29 o 2.7972  1.3525 -0.3281 0.2310  -0.3281 0.2310  ?       ?       2.7972  1.3525 ?       ?      ?              ?         
1 1 1 2   -21 31 o 7.9534  2.1227 0.0000  0.0000  ?       ?       0.8134  0.3441  ?       ?      7.9534  2.1227 ?              ?         
1 1 1 2   -20 0  o 74.185  2.2304 55.672  3.3006  58.795  4.8880  53.055  4.4747  76.069  3.2129 72.302  3.0945 3.767242       4.460750  
1 1 1 2   -20 1  o 31.335  0.9909 9.8503  0.6203  9.9415  0.8583  9.7506  0.8974  31.490  1.3628 31.181  1.4390 0.3083725      1.981882  
1 1 1 2   -20 2  o 26.966  1.2044 7.2854  0.6496  7.2854  0.6496  ?       ?       26.966  1.2044 ?       ?      ?              ?         
1 1 1 2   -20 3  o 50.715  1.5237 25.720  1.5396  27.491  2.3028  24.288  2.0704  52.278  2.2024 49.151  2.1062 3.127045       3.047419  
1 1 1 2   -20 4  o 35.909  1.5306 12.931  1.0992  12.931  1.0992  ?       ?       35.909  1.5306 ?       ?      ?              ?         
1 1 1 2   -20 5  o 43.293  1.8248 18.817  1.5800  18.817  1.5800  ?       ?       43.293  1.8248 ?       ?      ?              ?         
1 1 1 2   -20 6  o 80.105  2.3908 65.025  3.8293  66.053  5.4907  64.051  5.3432  80.715  3.4013 79.494  3.3607 1.220108       4.781568  
1 1 1 2   -20 7  o 65.534  1.9539 43.267  2.5573  44.971  3.7407  41.772  3.5040  66.733  2.8027 64.334  2.7233 2.399628       3.907838  
1 1 1 2   -20 8  o 26.681  0.8701 7.1214  0.4635  7.7452  0.6692  6.5463  0.6426  27.803  1.2034 25.558  1.2571 2.244541       1.740273  
1 1 1 2   -20 9  o 30.552  1.2969 9.3506  0.7908  8.9311  1.0763  9.8428  1.1658  29.812  1.8051 31.292  1.8628 -1.479664      2.593883  
1 1 1 2   -20 10 o 21.529  0.8420 4.3793  0.3293  4.0474  0.3848  5.2861  0.6361  20.103  0.9572 22.954  1.3855 -2.851732      1.683971  
1 1 1 2   -20 11 o 23.479  1.0109 5.4882  0.4714  5.9000  0.7192  5.1779  0.6241  24.242  1.4833 22.716  1.3738 1.525358       2.021755  
1 1 1 2   -20 12 o 23.162  1.4211 5.3869  0.6583  5.3869  0.6583  ?       ?       23.162  1.4211 ?       ?      ?              ?         
1 1 1 2   -20 13 o 32.559  1.3747 10.661  0.8930  10.222  1.2126  11.182  1.3199  31.834  1.9045 33.284  1.9828 -1.449474      2.749314  
1 1 1 2   -20 14 o 14.164  0.6085 1.9758  0.1668  1.8810  0.2086  2.1436  0.2777  13.704  0.7612 14.623  0.9495 -0.9189091     1.216987  
1 1 1 2   -20 15 o 27.200  1.0001 7.4633  0.5175  7.5071  0.6411  7.3813  0.8770  27.341  1.1724 27.059  1.6205 0.2821484      2.000120  
1 1 1 2   -20 16 o 24.657  0.9118 6.1636  0.4326  6.2953  0.5455  5.9404  0.7101  25.036  1.0895 24.278  1.4625 0.7581406      1.823695  
1 1 1 2   -20 17 o 13.727  0.5694 1.8682  0.1548  2.2818  0.2317  1.5346  0.2081  15.086  0.7679 12.369  0.8411 2.717419       1.138889  
1 1 1 2   -20 18 o 16.701  0.6089 2.7842  0.2017  2.6892  0.2666  2.9114  0.3085  16.373  0.8141 17.029  0.9057 -0.6564732     1.217836  
1 1 1 2   -20 19 o 23.445  1.0381 5.5332  0.4868  5.5332  0.4868  ?       ?       23.445  1.0381 ?       ?      ?              ?         
1 1 1 2   -20 20 o 23.364  1.0442 5.4987  0.4880  5.4987  0.4880  ?       ?       23.364  1.0442 ?       ?      ?              ?         
1 1 1 2   -20 21 o 22.845  0.7609 5.2500  0.3456  5.1154  0.4613  5.4221  0.5216  22.523  1.0241 23.168  1.1257 -0.6451817     1.521888  
1 1 1 2   -20 22 o 24.316  1.0916 5.9786  0.5309  5.9786  0.5309  ?       ?       24.316  1.0916 ?       ?      ?              ?         
1 1 1 2   -20 23 o 10.848  0.9376 1.1883  0.2034  1.1883  0.2034  ?       ?       10.848  0.9376 ?       ?      ?              ?         
1 1 1 2   -20 24 o 17.810  0.7472 3.1920  0.2637  3.8680  0.3926  2.6364  0.3559  19.525  1.0053 16.095  1.1056 3.429792       1.494339  
1 1 1 2   -20 25 o 11.198  1.0037 1.2745  0.2248  1.2745  0.2248  ?       ?       11.198  1.0037 ?       ?      ?              ?         
1 1 1 2   -20 26 o 6.2736  1.5137 0.4301  0.1880  0.4301  0.1880  ?       ?       6.2736  1.5137 ?       ?      ?              ?         
1 1 1 2   -20 27 o 10.370  1.0417 1.1098  0.2160  1.1098  0.2160  ?       ?       10.370  1.0417 ?       ?      ?              ?         
1 1 1 2   -20 28 o 2.7640  1.3870 0.0000  0.0000  ?       ?       -0.9022 0.3345  ?       ?      2.7640  1.3870 ?              ?         
1 1 1 2   -20 29 o 12.002  0.8979 1.3780  0.2035  1.1051  0.2436  2.0088  0.3704  10.262  1.1869 13.742  1.3478 -3.479980      1.795886  
1 1 1 2   -20 30 o 4.0584  1.1996 -0.0181 0.1994  0.2420  0.2188  -1.2957 0.4849  4.8657  1.7537 3.2510  1.6374 1.614621       2.399282  
1 1 1 2   -20 31 o 25.924  2.0478 0.0000  0.0000  ?       ?       7.8896  1.0617  ?       ?      25.924  2.0478 ?              ?         
1 1 1 2   -20 32 o 6.8507  2.6209 0.0000  0.0000  ?       ?       0.6430  0.5025  ?       ?      6.8507  2.6209 ?              ?         
1 1 1 2   -19 0  o 34.682  1.4776 12.072  1.0238  12.263  1.4869  11.900  1.4119  34.940  2.1278 34.424  2.0507 0.5155716      2.955145  
1 1 1 2   -19 1  o 82.252  3.4920 69.167  5.7417  67.859  7.9710  70.578  8.2776  81.462  4.8925 83.043  4.9839 -1.581345      6.983995  
1 1 1 2   -19 2  f 24.531  1.0806 6.0319  0.5299  5.9678  0.7592  6.0928  0.7399  24.402  1.5555 24.659  1.5003 -0.2562160     2.161154  
1 1 1 2   -19 3  o 66.083  3.9416 44.260  5.2094  44.260  5.2094  ?       ?       66.083  3.9416 ?       ?      ?              ?         
1 1 1 2   -19 4  o 52.568  1.5690 27.740  1.6487  27.450  2.2906  28.052  2.3750  52.286  2.1905 52.850  2.2469 -0.5648727     3.137976  
1 1 1 2   -19 5  o 78.793  2.3408 62.616  3.6863  61.365  5.1030  63.982  5.3309  77.979  3.2721 79.607  3.3482 -1.628197      4.681571  
1 1 1 2   -19 6  o 16.744  1.0267 0.0000  0.0000  ?       ?       2.8063  0.3438  ?       ?      16.744  1.0267 ?              ?         
1 1 1 2   -19 7  f 59.908  1.7839 35.941  2.1310  38.054  3.1662  34.191  2.8812  61.503  2.5740 58.312  2.4705 3.191311       3.567744  
1 1 1 2   -19 8  o 37.325  1.1373 13.969  0.8488  14.205  1.1959  13.728  1.2049  37.645  1.5884 37.005  1.6280 0.6398048      2.274540  
1 1 1 2   -19 9  o 51.202  1.8704 26.293  1.8002  26.721  3.1473  26.085  2.1946  51.449  3.0586 50.954  2.1535 0.4953079      3.740706  
1 1 1 2   -19 10 o 28.859  0.9144 8.3393  0.5271  8.2610  0.7263  8.4266  0.7663  28.717  1.2646 29.001  1.3211 -0.2840996     1.828806  
1 1 1 2   -19 11 o 23.510  1.0398 5.5345  0.4889  5.5345  0.4889  ?       ?       23.510  1.0398 ?       ?      ?              ?         
1 1 1 2   -19 12 o 34.917  1.4769 12.230  1.0314  12.230  1.0314  ?       ?       34.917  1.4769 ?       ?      ?              ?         
1 1 1 2   -19 13 o 38.534  1.1575 14.911  0.8918  15.237  1.2775  14.602  1.2456  38.944  1.6402 38.125  1.6336 0.8194695      2.314914  
1 1 1 2   -19 16 o 12.855  0.5510 1.6660  0.1407  1.7770  0.1923  1.5381  0.2064  13.320  0.7219 12.390  0.8328 0.9304752      1.102077  
1 1 1 2   -19 17 o 17.481  0.6079 3.0444  0.2104  2.9361  0.2764  3.1936  0.3245  17.116  0.8074 17.846  0.9092 -0.7293987     1.215887  
1 1 1 2   -19 18 o 11.898  0.7407 1.4189  0.1763  1.4189  0.1763  ?       ?       11.898  0.7407 ?       ?      ?              ?         
1 1 1 2   -19 19 o 2.5478  1.1531 -0.0703 0.1259  -0.0703 0.1259  ?       ?       2.5478  1.1531 ?       ?      ?              ?         
1 1 1 2   -19 20 o 35.775  1.5346 12.979  1.0980  12.979  1.0980  ?       ?       35.775  1.5346 ?       ?      ?              ?         
1 1 1 2   -19 21 o 14.526  0.8292 1.9466  0.2273  2.7132  0.4145  1.6171  0.2717  16.385  1.2650 12.668  1.0725 3.716600       1.658440  
1 1 1 2   -19 22 o 9.4173  1.1856 0.8215  0.2158  1.8080  0.3606  0.2714  0.2693  13.349  1.3508 5.4857  1.9488 7.863342       2.371202  
1 1 1 2   -19 23 o 11.047  1.1140 1.2226  0.2432  1.5176  0.3742  1.0069  0.3200  12.183  1.5358 9.9118  1.6141 2.270774       2.227970  
1 1 1 2   -19 24 o 4.4673  1.3677 -0.3685 0.2531  0.2824  0.3981  -0.8100 0.3279  6.0464  2.3273 2.8881  1.4374 3.158306       2.735360  
1 1 1 2   -19 25 o 5.0948  1.5299 0.0519  0.2731  -0.0509 0.4081  0.1353  0.3677  4.9085  2.1576 5.2811  2.1696 -0.3725991     3.059794  
1 1 1 2   -19 27 o 6.4425  0.9906 0.5402  0.1699  0.9051  0.2030  -0.3145 0.3106  9.3750  1.0825 3.5101  1.6592 5.864880       1.981117  
1 1 1 2   -19 28 o 7.8245  1.1421 0.8207  0.1834  1.1656  0.2272  0.1746  0.3109  10.634  1.0682 5.0151  2.0189 5.618722       2.284123  
1 1 1 2   -19 29 o 11.810  1.0847 1.4497  0.2562  1.4497  0.2562  ?       ?       11.810  1.0847 ?       ?      ?              ?         
1 1 1 2   -19 30 o 4.6384  1.7296 0.2043  0.2150  0.2043  0.2150  ?       ?       4.6384  1.7296 ?       ?      ?              ?         
1 1 1 2   -19 31 o 4.0680  1.8611 0.0000  0.0000  ?       ?       -0.1157 0.3428  ?       ?      4.0680  1.8611 ?              ?         
1 1 1 2   -18 0  o 11.392  0.7506 1.3151  0.1688  1.1592  0.2497  1.4462  0.2290  10.762  1.1603 12.022  0.9525 -1.260521      1.501188  
1 1 1 2   -18 1  o 118.019 3.5410 141.362 8.3579  141.689 11.783  141.031 11.857  118.164 4.9860 117.875 5.0294 0.2895203      7.082007  
1 1 1 2   -18 2  o 70.262  2.0842 49.545  2.9257  51.109  4.2580  48.146  4.0267  71.307  2.9857 69.218  2.9087 2.088951       4.168347  
1 1 1 2   -18 3  o 107.476 3.1927 116.544 6.8476  121.701 10.097  112.152 9.3176  109.646 4.6045 105.306 4.4241 4.340332       6.385453  
1 1 1 2   -18 4  o 44.002  1.8536 19.400  1.6312  19.400  1.6312  ?       ?       44.002  1.8536 ?       ?      ?              ?         
1 1 1 2   -18 5  o 121.943 3.6394 150.965 8.8750  152.556 12.661  149.428 12.444  122.569 5.1650 121.318 5.1286 1.250229       7.278726  
1 1 1 2   -18 6  o 33.170  1.4091 11.015  0.9348  11.015  0.9348  ?       ?       33.170  1.4091 ?       ?      ?              ?         
1 1 1 2   -18 7  o 89.105  2.7153 79.874  4.8227  77.646  6.5209  82.566  7.1650  87.761  3.7151 90.449  3.9608 -2.688065      5.430502  
1 1 1 2   -18 8  o 28.023  0.8776 7.5925  0.4773  6.8344  0.5953  8.9583  0.7990  26.132  1.1389 29.914  1.3355 -3.781801      1.755167  
1 1 1 2   -18 9  o 47.159  1.4111 22.202  1.3270  23.590  1.9703  21.050  1.7953  48.499  2.0313 45.819  1.9591 2.680225       2.822126  
1 1 1 2   -18 10 o 55.317  1.6445 30.597  1.8138  32.423  2.6975  29.090  2.4504  56.812  2.3741 53.822  2.2764 2.989708       3.289097  
1 1 1 2   -18 11 f 84.594  2.5146 72.358  4.2530  73.566  6.1092  71.222  5.9244  85.271  3.5822 83.916  3.5300 1.354881       5.029206  
1 1 1 2   -18 12 o 52.336  1.5537 27.454  1.6232  28.661  2.3855  26.413  2.2152  53.400  2.2336 51.272  2.1602 2.127934       3.107322  
1 1 1 2   -18 13 o 57.037  2.3887 32.745  2.7249  32.745  2.7249  ?       ?       57.037  2.3887 ?       ?      ?              ?         
1 1 1 2   -18 14 o 21.179  0.7030 4.4935  0.2965  4.5084  0.4012  4.4755  0.4400  21.219  0.9454 21.139  1.0407 0.8051682E-01  1.405983  
1 1 1 2   -18 15 o 41.061  1.2288 16.859  1.0054  17.990  1.5026  15.943  1.3528  42.296  1.7763 39.827  1.6984 2.469551       2.457597  
1 1 1 2   -18 16 o 59.077  1.8076 35.370  2.1333  34.982  2.9405  35.801  3.0997  58.752  2.5025 59.402  2.6091 -0.6496468     3.615226  
1 1 1 2   -18 17 o 26.218  0.8128 6.8962  0.4261  7.1314  0.6081  6.6694  0.5972  26.658  1.1406 25.778  1.1583 0.8794613      1.625625  
1 1 1 2   -18 18 o 13.460  0.5745 1.8279  0.1528  1.9072  0.2037  1.7259  0.2310  13.798  0.7383 13.121  0.8804 0.6769428      1.148981  
1 1 1 2   -18 19 o 21.987  0.7146 4.8443  0.3129  4.7556  0.4217  4.9529  0.4668  21.767  0.9686 22.207  1.0511 -0.4395294     1.429278  
1 1 1 2   -18 21 o 30.339  0.9424 9.3009  0.5718  9.5484  0.8165  9.0626  0.8009  30.736  1.3282 29.942  1.3375 0.7942448      1.884899  
1 1 1 2   -18 22 o 28.681  1.2561 8.3135  0.7205  8.3135  0.7205  ?       ?       28.681  1.2561 ?       ?      ?              ?         
1 1 1 2   -18 23 o 13.358  0.7500 1.7896  0.1908  2.6231  0.2872  1.1304  0.2554  16.145  0.8893 10.571  1.2079 5.574257       1.499993  
1 1 1 2   -18 25 f 10.193  0.8802 1.0855  0.1679  1.1409  0.2074  0.9800  0.2861  10.618  0.9767 9.7677  1.4646 0.8498020      1.760449  
1 1 1 2   -18 26 o 17.027  1.0014 2.9459  0.3410  2.9459  0.3410  ?       ?       17.027  1.0014 ?       ?      ?              ?         
1 1 1 2   -18 27 o 6.8037  1.2063 0.5409  0.1641  0.6297  0.1954  0.3283  0.3022  7.8177  1.2494 5.7896  2.0638 2.028132       2.412503  
1 1 1 2   -18 28 o 7.1887  2.0887 0.0000  0.0000  ?       ?       0.5974  0.3181  ?       ?      7.1887  2.0887 ?              ?         
1 1 1 2   -18 29 o 4.0859  2.0128 -1.0488 0.5914  -1.0488 0.5914  ?       ?       4.0859  2.0128 ?       ?      ?              ?         
1 1 1 2   -18 30 o 4.4038  2.1333 -0.7005 0.5848  -0.7005 0.5848  ?       ?       4.4038  2.1333 ?       ?      ?              ?         
1 1 1 2   -18 31 f 9.8274  1.8204 0.8472  0.4413  2.7423  0.7738  -0.0664 0.5372  14.468  2.7730 5.1863  2.3591 9.282005       3.640730  
1 1 1 2   -18 32 o 5.0591  1.6942 -0.3478 0.4553  -0.5234 0.6950  -0.2157 0.6027  5.0040  2.4024 5.1143  2.3895 -0.1103387     3.388394  
1 1 1 2   -18 33 o 9.5108  2.2662 1.2959  0.4821  2.3623  0.8955  0.8608  0.5720  11.453  3.5474 7.5685  2.8212 3.884645       4.532432  
1 1 1 2   -17 0  f 18.221  0.9851 3.3218  0.3590  3.3218  0.3590  ?       ?       18.221  0.9851 ?       ?      ?              ?         
1 1 1 2   -17 1  o 76.012  2.2508 58.106  3.4216  58.522  4.8654  57.698  4.8127  76.281  3.1891 75.743  3.1770 0.5378113      4.501520  
1 1 1 2   -17 2  o 108.828 3.2329 119.788 7.0360  120.761 10.033  118.846 9.8703  109.258 4.5912 108.398 4.5528 0.8595428      6.465862  
1 1 1 2   -17 3  o 73.728  2.1887 54.591  3.2254  56.104  4.6614  53.201  4.4676  74.704  3.1199 72.752  3.0704 1.952278       4.377364  
1 1 1 2   -17 4  o 28.806  0.9148 8.2511  0.5253  9.1158  0.7798  7.5327  0.7108  30.179  1.2920 27.433  1.2955 2.745499       1.829608  
1 1 1 2   -17 5  o 46.060  1.3850 21.048  1.2674  23.086  1.9328  19.510  1.6788  47.995  2.0135 44.126  1.9022 3.868294       2.769984  
1 1 1 2   -17 6  o 39.360  1.1781 15.500  0.9269  15.977  1.3394  15.062  1.2840  39.940  1.6768 38.781  1.6554 1.159267       2.356258  
1 1 1 2   -17 7  o 28.110  0.8759 7.8834  0.4917  8.4015  0.7199  7.4303  0.6731  28.973  1.2423 27.247  1.2352 1.725842       1.751881  
1 1 1 2   -17 8  o 99.500  2.9520 99.739  5.8614  104.107 8.6455  96.023  7.9736  101.490 4.2593 97.511  4.0886 3.979210       5.904081  
1 1 1 2   -17 9  o 36.887  1.1081 13.542  0.8139  14.517  1.2224  12.765  1.0909  38.071  1.6054 35.703  1.5278 2.368427       2.216208  
1 1 1 2   -17 10 o 45.022  1.3401 19.919  1.1892  22.589  1.8859  18.157  1.5322  47.473  1.9862 42.571  1.7996 4.902580       2.680269  
1 1 1 2   -17 11 o 78.935  2.3444 62.542  3.6914  60.319  5.0086  65.186  5.4617  77.417  3.2349 80.453  3.3943 -3.036720      4.688887  
1 1 1 2   -17 12 o 44.063  1.3105 19.455  1.1545  19.878  1.6593  19.058  1.6073  44.526  1.8632 43.599  1.8432 0.9271011      2.620906  
1 1 1 2   -17 13 o 103.305 3.0857 108.560 6.3752  108.938 9.0411  108.186 8.9910  103.482 4.3684 103.128 4.3591 0.3545532      6.171322  
1 1 1 2   -17 14 o 22.192  0.7266 4.9241  0.3222  5.2452  0.4640  4.6251  0.4477  22.890  1.0135 21.494  1.0414 1.396347       1.453188  
1 1 1 2   -17 15 o 26.492  0.8194 6.9867  0.4312  6.6828  0.5722  7.3860  0.6559  25.831  1.1076 27.152  1.2079 -1.321030      1.638815  
1 1 1 2   -17 16 o 43.508  1.2971 18.965  1.1258  19.996  1.6667  18.100  1.5268  44.587  1.8690 42.429  1.7992 2.157578       2.594287  
1 1 1 2   -17 17 o 20.923  0.9477 4.3857  0.3966  4.3857  0.3966  ?       ?       20.923  0.9477 ?       ?      ?              ?         
1 1 1 2   -17 18 o 36.706  1.1040 13.560  0.8105  13.650  1.1462  13.470  1.1461  36.828  1.5562 36.583  1.5664 0.2445488      2.208022  
1 1 1 2   -17 19 o 31.969  0.9774 10.267  0.6245  10.712  0.9046  9.8619  0.8632  32.629  1.3861 31.310  1.3785 1.319822       1.954869  
1 1 1 2   -17 20 o 37.667  1.1380 14.334  0.8573  14.515  1.2203  14.158  1.2046  37.901  1.6099 37.433  1.6090 0.4685020      2.276092  
1 1 1 2   -17 21 o 25.968  0.8369 6.7404  0.4331  7.4248  0.6460  6.1815  0.5837  27.156  1.1894 24.780  1.1778 2.376123       1.673848  
1 1 1 2   -17 22 o 19.797  0.7023 3.9400  0.2776  4.2661  0.3991  3.6343  0.3864  20.593  0.9690 19.001  1.0168 1.591461       1.404588  
1 1 1 2   -17 23 o 18.182  0.9577 3.3274  0.3483  3.3274  0.3483  ?       ?       18.182  0.9577 ?       ?      ?              ?         
1 1 1 2   -17 24 f 8.0100  0.9295 0.5708  0.1351  0.4413  0.1581  0.9214  0.2600  6.4936  1.2623 9.5264  1.3648 -3.032813      1.858999  
1 1 1 2   -17 25 o 6.2926  1.0216 0.4807  0.1501  0.7449  0.1854  -0.0220 0.2557  8.5795  1.0805 4.0056  1.7341 4.573975       2.043151  
1 1 1 2   -17 26 o 6.8836  1.0919 0.5854  0.1481  0.7487  0.1790  0.2304  0.2639  8.5870  1.0423 5.1802  1.9190 3.406748       2.183826  
1 1 1 2   -17 27 o 9.5658  1.0966 1.0997  0.1825  1.4593  0.2356  0.5604  0.2886  11.986  0.9828 7.1453  1.9608 4.841121       2.193278  
1 1 1 2   -17 30 o 5.5732  1.2171 0.1438  0.1624  -0.0751 0.1895  0.7502  0.3154  3.1393  1.4182 8.0070  1.9784 -4.867705      2.434227  
1 1 1 2   -17 32 o 4.2861  1.2057 0.1212  0.1739  0.2745  0.2050  -0.2709 0.3280  4.9713  1.7068 3.6008  1.7034 1.370512       2.411381  
1 1 1 2   -17 33 o 10.072  1.9412 0.0000  0.0000  ?       ?       1.2376  0.3771  ?       ?      10.072  1.9412 ?              ?         
1 1 1 2   -16 0  o 59.532  1.7713 34.995  2.0842  39.100  3.2638  32.167  2.7083  62.426  2.6141 56.637  2.3909 5.788830       3.542602  
1 1 1 2   -16 1  o 97.264  2.8802 95.082  5.5909  99.164  8.2362  91.594  7.6140  99.180  4.1521 95.348  3.9927 3.832176       5.760373  
1 1 1 2   -16 2  o 112.550 3.3383 127.686 7.5020  132.491 10.997  123.504 10.260  114.506 4.8021 110.593 4.6385 3.913185       6.676555  
1 1 1 2   -16 3  o 75.831  2.2438 57.730  3.4018  58.886  4.8911  56.647  4.7345  76.563  3.1941 75.098  3.1522 1.465614       4.487641  
1 1 1 2   -16 4  o 65.415  2.3789 42.749  2.9094  43.736  5.1497  42.286  3.5261  65.909  3.9067 64.921  2.7156 0.9879379      4.757807  
1 1 1 2   -16 5  o 52.026  2.1918 27.180  2.2799  26.995  3.1820  27.374  3.2683  51.846  3.0686 52.205  3.1303 -0.3583717     4.383499  
1 1 1 2   -16 6  o 75.027  3.1510 56.639  4.7176  59.291  6.9601  54.385  6.4164  76.633  4.5412 73.420  4.3696 3.212494       6.302080  
1 1 1 2   -16 7  o 82.781  3.4802 69.323  5.7612  70.029  8.2211  68.641  8.0759  83.191  4.9411 82.371  4.9022 0.8208008      6.960314  
1 1 1 2   -16 8  o 86.275  3.6333 75.368  6.2651  77.153  9.0602  73.732  8.6729  87.241  5.1926 85.309  5.0833 1.931900       7.266570  
1 1 1 2   -16 9  o 76.120  3.2025 58.413  4.8655  60.961  7.1643  56.233  6.6285  77.640  4.6138 74.599  4.4428 3.041107       6.405083  
1 1 1 2   -16 10 o 51.265  2.1566 26.413  2.2110  26.761  3.1513  26.075  3.1029  51.597  3.0538 50.932  3.0461 0.6647263      4.313265  
1 1 1 2   -16 11 o 79.859  3.3679 64.166  5.3487  68.948  8.1001  60.469  7.1223  82.444  4.9125 77.274  4.6085 5.170006       6.735800  
1 1 1 2   -16 12 o 66.287  2.7839 44.220  3.6824  42.687  5.0109  46.019  5.4297  65.054  3.8514 67.520  4.0208 -2.465218      5.567745  
1 1 1 2   -16 13 o 53.406  2.2469 28.628  2.3943  27.665  3.2562  29.762  3.5329  52.438  3.1048 54.374  3.2487 -1.936131      4.493749  
1 1 1 2   -16 14 o 43.198  1.8286 18.672  1.5728  17.862  2.1097  19.686  2.3598  42.156  2.5023 44.240  2.6671 -2.083946      3.657202  
1 1 1 2   -16 15 o 62.743  2.6515 39.907  3.3269  40.388  4.7495  39.444  4.6616  63.111  3.7628 62.375  3.7367 0.7359314      5.303023  
1 1 1 2   -16 16 o 82.154  3.5163 67.788  5.6677  78.024  9.1489  61.412  7.2199  86.926  5.2625 77.381  4.6652 9.544731       7.032589  
1 1 1 2   -16 17 o 64.200  2.7400 41.692  3.4835  45.963  5.4022  38.653  4.5575  66.913  4.0368 61.487  3.7061 5.425678       5.480035  
1 1 1 2   -16 18 o 34.886  1.2948 12.045  0.8391  12.812  1.5168  11.707  1.0073  35.631  2.1284 34.141  1.4752 1.490013       2.589639  
1 1 1 2   -16 19 o 10.169  0.9822 1.0367  0.1998  1.0367  0.1998  ?       ?       10.169  0.9822 ?       ?      ?              ?         
1 1 1 2   -16 20 o 32.270  0.9881 10.255  0.6282  11.782  0.9987  9.2557  0.8081  34.205  1.4598 30.335  1.3319 3.869793       1.976164  
1 1 1 2   -16 21 o 9.6825  0.6702 0.8280  0.1209  0.6452  0.1427  1.2929  0.2275  8.0190  0.8895 11.346  1.0026 -3.327127      1.340328  
1 1 1 2   -16 22 o 9.5847  1.1695 0.0000  0.0000  ?       ?       0.9249  0.2242  ?       ?      9.5847  1.1695 ?              ?         
1 1 1 2   -16 23 o 21.598  0.7491 4.6966  0.3235  4.8441  0.4634  4.5564  0.4518  21.929  1.0566 21.267  1.0621 0.6620197      1.498150  
1 1 1 2   -16 24 o 20.827  0.7388 4.2705  0.3029  3.8194  0.3885  4.9695  0.4836  19.466  0.9979 22.187  1.0898 -2.721224      1.477597  
1 1 1 2   -16 25 o 3.6014  1.5937 0.0000  0.0000  ?       ?       -0.0676 0.2271  ?       ?      3.6014  1.5937 ?              ?         
1 1 1 2   -16 26 o 23.168  1.1497 0.0000  0.0000  ?       ?       5.4537  0.5327  ?       ?      23.168  1.1497 ?              ?         
1 1 1 2   -16 27 o 13.988  1.1307 0.0000  0.0000  ?       ?       1.9967  0.3163  ?       ?      13.988  1.1307 ?              ?         
1 1 1 2   -16 28 f 6.6082  0.9706 0.6058  0.1466  0.9013  0.1747  -0.0956 0.2692  9.4156  0.9280 3.8008  1.7050 5.614758       1.941125  
1 1 1 2   -16 29 f 2.7271  1.3472 0.0000  0.0000  ?       ?       -0.5639 0.2696  ?       ?      2.7271  1.3472 ?              ?         
1 1 1 2   -16 31 o 6.8493  1.4511 0.5204  0.1927  0.5204  0.1927  ?       ?       6.8493  1.4511 ?       ?      ?              ?         
1 1 1 2   -16 32 o 7.4089  1.0587 0.7396  0.1916  1.2382  0.2416  -0.1066 0.3147  10.860  1.1121 3.9580  1.8018 6.901826       2.117362  
1 1 1 2   -16 33 o 5.6749  2.1701 0.0000  0.0000  ?       ?       0.3566  0.3444  ?       ?      5.6749  2.1701 ?              ?         
1 1 1 2   -15 0  o 54.008  2.2796 29.283  2.4622  29.456  3.4716  29.109  3.4926  54.169  3.2044 53.847  3.2431 0.3224487      4.559150  
1 1 1 2   -15 1  o 121.874 3.6148 149.937 8.8104  149.091 12.383  150.804 12.538  121.530 5.0948 122.218 5.1292 -0.6884537     7.229527  
1 1 1 2   -15 2  o 56.516  1.6786 31.921  1.8940  33.371  2.7810  30.667  2.5865  57.708  2.4096 55.324  2.3376 2.384331       3.357171  
1 1 1 2   -15 3  o 129.973 3.8531 170.615 10.012  173.656 14.404  167.772 13.926  131.082 5.4944 128.865 5.4035 2.217560       7.706284  
1 1 1 2   -15 4  o 42.596  1.2739 18.157  1.0850  18.576  1.5550  17.759  1.5147  43.075  1.8050 42.117  1.7982 0.9579391      2.547845  
1 1 1 2   -15 5  o 98.994  2.9238 98.545  5.7861  100.317 8.3323  96.896  8.0411  99.847  4.1725 98.140  4.0968 1.706482       5.847511  
1 1 1 2   -15 6  o 80.694  2.3826 65.321  3.8424  67.022  5.5666  63.773  5.3103  81.693  3.4071 79.696  3.3316 1.996780       4.765239  
1 1 1 2   -15 7  o 62.535  1.8517 39.162  2.3141  40.335  3.3552  38.097  3.1959  63.426  2.6450 61.644  2.5923 1.781540       3.703456  
1 1 1 2   -15 8  o 18.405  0.8522 3.3884  0.3137  3.3884  0.3137  ?       ?       18.405  0.8522 ?       ?      ?              ?         
1 1 1 2   -15 9  f 54.769  1.6202 29.963  1.7700  31.412  2.6213  28.750  2.3996  55.978  2.3413 53.559  2.2402 2.419075       3.240380  
1 1 1 2   -15 10 o 46.493  1.3764 21.524  1.2741  23.004  1.9150  20.349  1.7066  47.916  1.9983 45.070  1.8932 2.846062       2.752743  
1 1 1 2   -15 11 o 108.766 3.2289 119.534 7.0211  121.618 10.099  117.583 9.7680  109.674 4.6041 107.858 4.5281 1.815514       6.457702  
1 1 1 2   -15 12 o 49.460  1.4702 24.509  1.4539  25.068  2.0878  23.984  2.0259  50.006  2.0875 48.914  2.0709 1.092186       2.940440  
1 1 1 2   -15 13 o 60.377  1.7863 36.591  2.1569  36.437  3.0299  36.749  3.0710  60.249  2.5145 60.504  2.5378 -0.2548370     3.572572  
1 1 1 2   -15 15 f 42.579  1.2710 18.006  1.0751  19.599  1.6398  16.805  1.4237  44.212  1.8545 40.946  1.7385 3.265873       2.541968  
1 1 1 2   -15 16 o 92.757  2.7636 87.071  5.1158  90.876  7.5397  83.826  6.9641  94.602  3.9850 90.911  3.8302 3.690994       5.527221  
1 1 1 2   -15 17 o 58.212  1.7276 34.114  2.0108  33.722  2.8041  34.529  2.8850  57.871  2.4227 58.552  2.4636 -0.6809578     3.455285  
1 1 1 2   -15 18 o 26.378  0.8126 6.9670  0.4285  7.1998  0.6174  6.7507  0.5953  26.803  1.1517 25.954  1.1468 0.8492470      1.625261  
1 1 1 2   -15 19 o 20.958  0.7009 4.3572  0.2917  4.0450  0.3859  4.7736  0.4457  20.092  0.9603 21.824  1.0211 -1.732031      1.401726  
1 1 1 2   -15 20 o 24.203  0.7730 5.8767  0.3740  5.8544  0.5202  5.9005  0.5380  24.157  1.0767 24.249  1.1093 -0.9252739E-01 1.545946  
1 1 1 2   -15 21 o 42.999  1.2972 18.664  1.1136  19.489  1.6353  17.949  1.5206  43.875  1.8636 42.122  1.8050 1.753044       2.594446  
1 1 1 2   -15 22 o 17.916  0.8050 3.3029  0.2814  3.6974  0.3746  2.7923  0.4262  19.186  0.9763 16.646  1.2802 2.539524       1.609998  
1 1 1 2   -15 23 o 16.357  0.7980 2.7368  0.2536  2.8922  0.3277  2.5051  0.4002  16.960  0.9662 15.753  1.2704 1.207178       1.596059  
1 1 1 2   -15 24 o 7.5745  1.0105 0.5465  0.1244  0.5121  0.1394  0.6812  0.2760  7.1333  0.9772 8.0156  1.7691 -0.8823071     2.021013  
1 1 1 2   -15 25 o 12.626  0.7810 1.5825  0.1843  1.5353  0.2224  1.6862  0.3294  12.351  0.9001 12.901  1.2766 -0.5506363     1.562076  
1 1 1 2   -15 26 o 4.1749  1.3763 0.1703  0.1333  0.1703  0.1333  ?       ?       4.1749  1.3763 ?       ?      ?              ?         
1 1 1 2   -15 27 o 11.554  0.7557 1.3621  0.1689  1.3780  0.2140  1.3359  0.2749  11.668  0.9172 11.440  1.2013 0.2286158      1.511411  
1 1 1 2   -15 28 o 10.590  0.9336 1.1376  0.1977  1.1376  0.1977  ?       ?       10.590  0.9336 ?       ?      ?              ?         
1 1 1 2   -15 29 o 9.8131  0.8212 0.9457  0.1488  0.8712  0.1762  1.1310  0.2779  9.2267  0.9549 10.399  1.3362 -1.172812      1.642332  
1 1 1 2   -15 30 o 7.9913  1.8515 0.0000  0.0000  ?       ?       0.7210  0.2904  ?       ?      7.9913  1.8515 ?              ?         
1 1 1 2   -15 33 o 9.2346  1.0928 0.6773  0.1702  0.4265  0.1904  1.6762  0.3800  6.1168  1.5528 12.352  1.5381 -6.235696      2.185634  
1 1 1 2   -15 34 o 3.7758  1.1544 0.0161  0.1688  0.1530  0.1923  -0.4434 0.3524  4.1453  1.6131 3.4062  1.6519 0.7390530      2.308847  
1 1 1 2   -14 0  o 90.451  2.6691 81.998  4.8224  84.691  7.0363  79.612  6.6224  91.844  3.8306 89.058  3.7180 2.786041       5.338233  
1 1 1 2   -14 1  o 25.436  1.1342 6.4721  0.5770  6.4721  0.5770  ?       ?       25.436  1.1342 ?       ?      ?              ?         
1 1 1 2   -14 2  o 46.611  1.3849 21.724  1.2901  22.329  1.8669  21.172  1.7849  47.231  1.9763 45.991  1.9405 1.239929       2.769730  
1 1 1 2   -14 3  o 87.323  2.5757 76.503  4.4984  76.711  6.3665  76.296  6.3569  87.441  3.6405 87.204  3.6448 0.2374420      5.151477  
1 1 1 2   -14 4  o 45.237  1.3426 20.473  1.2141  20.190  1.6878  20.777  1.7479  44.913  1.8789 45.561  1.9182 -0.6474228     2.685142  
1 1 1 2   -14 5  o 168.548 5.0247 287.722 16.937  290.690 24.121  284.835 23.787  169.401 7.1195 167.694 7.0924 1.706757       10.04935  
1 1 1 2   -14 6  o 91.167  2.7021 83.375  4.9244  85.604  7.1003  81.308  6.8356  92.338  3.8447 89.996  3.7977 2.342300       5.404132  
1 1 1 2   -14 7  o 23.846  0.7687 5.6593  0.3632  5.4841  0.4789  5.8966  0.5575  23.415  1.0226 24.278  1.1481 -0.8636665     1.537432  
1 1 1 2   -14 8  o 143.047 5.2607 206.483 13.988  203.245 16.859  213.637 25.059  141.731 5.9475 144.363 8.6791 -2.631897      10.52138  
1 1 1 2   -14 9  o 46.021  1.6460 21.512  1.4649  22.459  1.8722  20.016  2.3526  47.358  1.9767 44.684  2.6325 2.674171       3.291999  
1 1 1 2   -14 10 o 109.576 4.6193 122.063 10.123  122.551 14.369  121.582 14.264  109.790 6.5438 109.361 6.5215 0.4284134      9.238561  
1 1 1 2   -14 11 o 66.718  2.3788 45.483  3.0979  48.822  4.0588  40.823  4.7947  69.743  2.9099 63.694  3.7639 6.048615       4.757527  
1 1 1 2   -14 12 o 46.936  2.7700 0.0000  0.0000  ?       ?       22.114  2.6003  ?       ?      46.936  2.7700 ?              ?         
1 1 1 2   -14 13 o 79.739  2.8842 64.452  4.3668  65.116  5.4041  63.204  7.4127  80.448  3.3587 79.030  4.6898 1.418053       5.768495  
1 1 1 2   -14 14 o 63.195  1.8709 40.091  2.3639  39.646  3.2943  40.563  3.3939  62.836  2.6214 63.554  2.6701 -0.7182312     3.741782  
1 1 1 2   -14 15 o 31.086  0.9336 9.5655  0.5760  10.532  0.8834  8.8504  0.7598  32.436  1.3617 29.736  1.2776 2.700258       1.867242  
1 1 1 2   -14 16 o 33.632  1.0140 11.269  0.6799  12.078  1.0127  10.605  0.9173  34.725  1.4581 32.540  1.4096 2.184990       2.028045  
1 1 1 2   -14 17 o 75.735  2.2483 57.878  3.4029  59.238  4.9292  56.639  4.7037  76.575  3.2185 74.894  3.1402 1.680405       4.496636  
1 1 1 2   -14 18 o 55.210  1.6388 30.684  1.8095  30.861  2.5722  30.509  2.5459  55.367  2.3229 55.052  2.3123 0.3151207      3.277562  
1 1 1 2   -14 19 o 36.879  1.1072 13.497  0.8094  14.853  1.2495  12.516  1.0625  38.450  1.6248 35.307  1.5046 3.142044       2.214469  
1 1 1 2   -14 20 o 30.643  0.9437 9.3052  0.5733  10.365  0.8847  8.5377  0.7528  32.123  1.3770 29.162  1.2907 2.961157       1.887321  
1 1 1 2   -14 21 o 25.540  0.8308 6.5205  0.4234  7.0004  0.6255  6.1148  0.5751  26.402  1.1845 24.678  1.1653 1.724775       1.661636  
1 1 1 2   -14 22 o 24.372  0.8216 5.9717  0.4004  5.9663  0.5594  5.9775  0.5733  24.362  1.1480 24.382  1.1757 -0.1977539E-01 1.643220  
1 1 1 2   -14 23 o 18.755  0.9474 3.5327  0.3554  3.5327  0.3554  ?       ?       18.755  0.9474 ?       ?      ?              ?         
1 1 1 2   -14 24 o 15.911  0.6627 2.5509  0.2104  2.7363  0.2964  2.3627  0.2987  16.498  0.8982 15.323  0.9746 1.174864       1.325383  
1 1 1 2   -14 25 o 5.0030  1.7694 0.0000  0.0000  ?       ?       0.2256  0.2218  ?       ?      5.0030  1.7694 ?              ?         
1 1 1 2   -14 26 o 7.3571  0.9675 0.7316  0.1391  1.0860  0.1735  0.0924  0.2330  10.386  0.8352 4.3279  1.7454 6.058291       1.934947  
1 1 1 2   -14 27 o 8.1127  1.0421 0.8762  0.1432  1.1213  0.1719  0.3203  0.2589  10.545  0.8150 5.6807  1.9182 4.863847       2.084146  
1 1 1 2   -14 28 o 8.4343  1.6116 0.0000  0.0000  ?       ?       0.7630  0.2621  ?       ?      8.4343  1.6116 ?              ?         
1 1 1 2   -14 29 o 5.3333  1.9479 0.0000  0.0000  ?       ?       0.2695  0.2707  ?       ?      5.3333  1.9479 ?              ?         
1 1 1 2   -14 30 o 11.799  1.4736 0.0000  0.0000  ?       ?       1.4780  0.3477  ?       ?      11.799  1.4736 ?              ?         
1 1 1 2   -14 31 o 8.2235  1.1295 0.9767  0.1853  1.3697  0.2251  0.1505  0.3264  11.521  0.9770 4.9265  2.0368 6.594006       2.259033  
1 1 1 2   -14 32 o 4.1788  1.2497 0.0164  0.1474  -0.0435 0.1646  0.2593  0.3313  3.0170  1.3437 5.3406  2.1074 -2.323653      2.499324  
1 1 1 2   -14 33 o 3.0732  1.5221 0.0000  0.0000  ?       ?       -0.6771 0.3497  ?       ?      3.0732  1.5221 ?              ?         
1 1 1 2   -14 34 f 4.6245  1.2008 0.2204  0.1665  0.3519  0.1836  -0.3899 0.3956  5.4938  1.5839 3.7553  1.8052 1.738490       2.401584  
1 1 1 2   -13 0  o 216.405 9.2726 484.652 40.122  491.413 57.556  478.262 55.959  217.817 13.212 214.993 13.014 2.823776       18.54517  
1 1 1 2   -13 1  o 105.543 4.4286 107.228 9.0160  131.264 15.410  94.717  11.118  114.071 6.7544 97.016  5.7297 17.05427       8.857294  
1 1 1 2   -13 2  o 68.862  2.8804 45.239  3.8132  56.047  6.5834  39.783  4.6777  74.731  4.4047 62.993  3.7129 11.73753       5.760850  
1 1 1 2   -13 3  o 55.160  2.3057 29.322  2.4682  26.035  3.0739  35.289  4.1412  50.982  3.0146 59.338  3.4895 -8.356106      4.611387  
1 1 1 2   -13 4  o 123.702 3.6470 153.754 9.0214  155.482 12.900  152.100 12.621  124.379 5.1858 123.025 5.1293 1.353767       7.294044  
1 1 1 2   -13 5  o 40.694  1.2238 16.530  0.9947  17.341  1.4543  15.816  1.3635  41.630  1.7467 39.758  1.7147 1.871681       2.447654  
1 1 1 2   -13 6  o 91.851  2.7109 84.627  4.9800  84.582  7.0229  84.673  7.0627  91.827  3.8240 91.875  3.8437 -0.4776001E-01 5.421865  
1 1 1 2   -13 7  o 251.439 7.5731 648.721 38.083  649.353 53.871  648.091 53.845  251.563 10.707 251.315 10.713 0.2478027      15.14613  
1 1 1 2   -13 8  o 50.936  1.5032 25.968  1.5311  26.286  2.1877  25.662  2.1437  51.241  2.1347 50.630  2.1170 0.6107330      3.006413  
1 1 1 2   -13 9  o 37.895  1.1368 14.269  0.8575  15.403  1.2912  13.374  1.1470  39.232  1.6456 36.558  1.5687 2.674423       2.273502  
1 1 1 2   -13 10 o 91.892  2.7104 84.837  4.9806  85.632  7.1086  84.071  6.9805  92.313  3.8503 91.471  3.8157 0.8414764      5.420701  
1 1 1 2   -13 11 o 93.477  2.7603 87.828  5.1588  89.428  7.4134  86.326  7.1833  94.298  3.9308 92.656  3.8763 1.642502       5.520621  
1 1 1 2   -13 12 o 64.438  1.9009 41.646  2.4498  41.517  3.4523  41.777  3.4769  64.338  2.6830 64.538  2.6937 -0.2005844     3.801849  
1 1 1 2   -13 13 o 72.249  2.1391 52.075  3.0750  55.848  4.6420  49.125  4.1049  74.556  3.1131 69.943  2.9344 4.613167       4.278133  
1 1 1 2   -13 14 o 73.217  2.1633 53.740  3.1616  55.986  4.6506  51.811  4.3111  74.629  3.1158 71.806  3.0019 2.823128       4.326651  
1 1 1 2   -13 15 o 42.220  1.2502 17.803  1.0533  18.657  1.5546  17.078  1.4321  43.152  1.8013 41.289  1.7343 1.863007       2.500477  
1 1 1 2   -13 16 o 22.165  0.7064 4.8478  0.3088  4.5353  0.3996  5.3111  0.4866  21.291  0.9385 23.038  1.0561 -1.747572      1.412868  
1 1 1 2   -13 17 o 37.051  1.1072 13.591  0.8130  14.948  1.2563  12.613  1.0665  38.620  1.6264 35.482  1.5029 3.138870       2.214487  
1 1 1 2   -13 18 o 14.411  0.9510 2.0357  0.2680  1.5047  0.3539  2.7495  0.4103  12.253  1.4439 16.568  1.2381 -4.315330      1.902041  
1 1 1 2   -13 19 o 25.431  1.1619 6.4233  0.5869  5.9283  0.7766  7.0828  0.8963  24.303  1.5977 26.559  1.6874 -2.255686      2.323845  
1 1 1 2   -13 20 o 35.887  1.5542 12.992  1.1151  12.731  1.5498  13.272  1.6055  35.517  2.1818 36.258  2.2140 -0.7412262     3.108411  
1 1 1 2   -13 21 o 36.569  1.6013 13.447  1.1628  14.466  1.7757  12.683  1.5385  37.752  2.3519 35.387  2.1739 2.364964       3.202669  
1 1 1 2   -13 22 o 41.742  1.5640 17.620  1.2187  17.439  1.4762  18.007  2.1598  41.531  1.7772 41.952  2.5741 -0.4211235     3.127991  
1 1 1 2   -13 23 o 15.496  0.8934 2.4103  0.2769  2.4103  0.2769  ?       ?       15.496  0.8934 ?       ?      ?              ?         
1 1 1 2   -13 24 o 19.192  0.7199 3.6698  0.2741  3.9848  0.4210  3.4382  0.3611  19.895  1.0582 18.489  0.9764 1.405355       1.439847  
1 1 1 2   -13 25 o 10.075  1.1369 0.0000  0.0000  ?       ?       1.0244  0.2291  ?       ?      10.075  1.1369 ?              ?         
1 1 1 2   -13 26 o 6.7976  1.6226 0.0000  0.0000  ?       ?       0.4911  0.2179  ?       ?      6.7976  1.6226 ?              ?         
1 1 1 2   -13 27 o 6.1787  0.9597 0.4611  0.1065  0.5365  0.1239  0.2477  0.2085  7.2950  0.8494 5.0624  1.7213 2.232616       1.919477  
1 1 1 2   -13 28 o 5.8672  1.0954 0.3615  0.1238  0.3615  0.1238  ?       ?       5.8672  1.0954 ?       ?      ?              ?         
1 1 1 2   -13 29 o 5.4723  1.2148 0.3194  0.1294  0.3194  0.1294  ?       ?       5.4723  1.2148 ?       ?      ?              ?         
1 1 1 2   -13 30 o 10.466  0.9714 1.2175  0.1805  1.7875  0.2579  0.6699  0.2527  13.188  0.9776 7.7446  1.6789 5.443452       1.942800  
1 1 1 2   -13 31 o 9.1323  0.9636 0.9143  0.1519  0.9431  0.1804  0.8440  0.2817  9.5767  0.9416 8.6879  1.6815 0.8888035      1.927211  
1 1 1 2   -13 32 o 3.2188  1.3697 0.0193  0.1546  0.0193  0.1546  ?       ?       3.2188  1.3697 ?       ?      ?              ?         
1 1 1 2   -13 33 o 2.4763  1.2489 0.0000  0.0000  ?       ?       -0.8645 0.2918  ?       ?      2.4763  1.2489 ?              ?         
1 1 1 2   -12 0  o 114.062 3.3799 127.915 7.5918  145.035 12.081  116.741 9.7597  120.226 5.0241 107.898 4.5226 12.32780       6.759899  
1 1 1 2   -12 1  o 217.121 6.4412 476.157 27.959  484.611 40.228  468.257 38.887  218.965 9.1859 215.276 9.0320 3.688492       12.88244  
1 1 1 2   -12 2  o 129.329 5.3855 167.862 13.930  167.862 13.930  ?       ?       129.329 5.3855 ?       ?      ?              ?         
1 1 1 2   -12 3  o 107.017 3.1575 114.191 6.7304  121.422 10.084  108.383 9.0379  110.049 4.5818 103.985 4.3458 6.063042       6.314914  
1 1 1 2   -12 4  o 123.722 3.6467 153.574 9.0230  152.312 12.674  154.872 12.849  123.208 5.1432 124.237 5.1713 -1.028717      7.293445  
1 1 1 2   -12 5  o 245.520 7.3011 611.003 35.832  623.259 51.720  599.690 49.688  247.849 10.434 243.190 10.216 4.659073       14.60228  
1 1 1 2   -12 6  o 147.591 4.3635 219.034 12.880  220.483 18.304  217.613 18.127  148.073 6.1806 147.109 6.1611 0.9641113      8.726925  
1 1 1 2   -12 7  o 170.601 5.0447 293.283 17.202  299.754 24.856  287.335 23.832  172.391 7.2092 168.812 7.0587 3.579239       10.08947  
1 1 1 2   -12 8  o 28.252  1.0518 7.9069  0.5585  8.2131  0.9827  7.7609  0.6788  28.650  1.7149 27.854  1.2184 0.7959366      2.103677  
1 1 1 2   -12 9  o 96.200  2.8350 92.857  5.4536  93.847  7.7992  91.910  7.6287  96.699  4.0327 95.700  3.9857 0.9994202      5.669974  
1 1 1 2   -12 10 o 79.499  2.3443 63.367  3.7271  64.006  5.3106  62.747  5.2320  79.894  3.3235 79.105  3.3070 0.7889786      4.688502  
1 1 1 2   -12 11 o 51.680  1.5342 26.578  1.5787  28.476  2.3722  25.070  2.1150  53.323  2.2244 50.036  2.1134 3.286724       3.068311  
1 1 1 2   -12 12 o 31.777  0.9480 10.084  0.6017  10.480  0.8796  9.7348  0.8248  32.363  1.3589 31.191  1.3222 1.171669       1.896018  
1 1 1 2   -12 14 o 50.488  1.4935 25.375  1.5006  27.214  2.2621  23.930  2.0054  52.107  2.1706 48.868  2.0519 3.239746       2.986960  
1 1 1 2   -12 15 o 14.822  0.7086 2.1974  0.2101  2.1974  0.2101  ?       ?       14.822  0.7086 ?       ?      ?              ?         
1 1 1 2   -12 16 o 47.364  1.4009 22.419  1.3240  23.443  1.9532  21.549  1.8009  48.359  2.0195 46.369  1.9420 1.989666       2.801747  
1 1 1 2   -12 17 o 77.701  2.3024 60.467  3.5627  64.146  5.3436  57.524  4.7801  79.802  3.3480 75.600  3.1614 4.201691       4.604775  
1 1 1 2   -12 18 o 32.647  0.9832 10.663  0.6413  10.993  0.9319  10.365  0.8840  33.126  1.4066 32.167  1.3740 0.9586372      1.966343  
1 1 1 2   -12 20 o 92.390  2.7865 87.647  5.1489  87.674  7.2785  87.620  7.2848  92.405  3.9384 92.374  3.9431 0.3137970E-01  5.573046  
1 1 1 2   -12 21 o 2.5441  1.1087 -0.0212 0.1059  -0.0212 0.1059  ?       ?       2.5441  1.1087 ?       ?      ?              ?         
1 1 1 2   -12 22 o 25.512  0.8254 6.5369  0.4211  6.4550  0.5987  6.6170  0.5924  25.353  1.1807 25.671  1.1537 -0.3186646     1.650836  
1 1 1 2   -12 23 o 23.692  0.7788 5.6059  0.3671  5.9760  0.5543  5.3169  0.4899  24.380  1.1368 23.004  1.0648 1.376013       1.557585  
1 1 1 2   -12 24 o 21.420  1.1155 4.9044  0.4159  4.1057  0.7841  5.2170  0.4906  20.067  1.9538 22.773  1.0772 -2.706238      2.231015  
1 1 1 2   -12 25 o 9.2790  1.4063 0.8873  0.3776  -0.8963 0.6123  1.9823  0.4797  4.6150  2.2252 13.943  1.7203 -9.328108      2.812616  
1 1 1 2   -12 26 o 7.0249  1.8269 -0.6154 0.4122  1.2634  0.7546  -1.4143 0.4921  10.704  3.2445 3.3459  1.6805 7.358051       3.653874  
1 1 1 2   -12 27 o 11.097  1.8976 1.0622  0.4011  2.3324  0.7798  0.6052  0.4677  14.517  2.7851 7.6772  2.5782 6.839609       3.795236  
1 1 1 2   -12 28 o 6.6294  1.9391 -0.2991 0.4360  0.9036  0.7862  -0.8334 0.5240  9.1429  3.3216 4.1158  2.0017 5.027075       3.878166  
1 1 1 2   -12 29 o 12.031  1.1733 1.2235  0.1722  1.1563  0.1802  1.9339  0.5857  10.689  0.8430 13.373  2.1899 -2.684631      2.346544  
1 1 1 2   -12 30 o 5.0034  2.3014 0.0000  0.0000  ?       ?       -0.2303 0.5320  ?       ?      5.0034  2.3014 ?              ?         
1 1 1 2   -12 31 o 3.1037  1.0870 -0.1485 0.1273  -0.0896 0.1311  -1.1263 0.5343  2.4878  1.1436 3.7195  1.8489 -1.231725      2.173940  
1 1 1 2   -12 32 o 4.9878  1.1327 0.3118  0.1454  0.4173  0.1506  -1.1239 0.5556  6.1896  1.2606 3.7859  1.8823 2.403748       2.265476  
1 1 1 2   -12 33 o 5.8480  1.9680 -0.5431 0.5258  0.6483  1.0327  -0.9601 0.6109  7.5368  3.3610 4.1592  2.0484 3.377540       3.936025  
1 1 1 2   -12 34 o 11.311  2.8472 0.0000  0.0000  ?       ?       1.8693  0.6441  ?       ?      11.311  2.8472 ?              ?         
1 1 1 2   -11 0  o 160.282 4.7239 257.919 15.138  262.090 21.743  253.996 21.089  161.533 6.7303 159.030 6.6305 2.503403       9.447738  
1 1 1 2   -11 1  o 117.324 3.4561 137.764 8.1010  141.905 11.790  134.059 11.150  118.989 4.9540 115.660 4.8203 3.329453       6.912177  
1 1 1 2   -11 2  o 92.762  2.7302 85.924  5.0543  89.674  7.4476  82.723  6.8817  94.630  3.9351 90.894  3.7856 3.736465       5.460363  
1 1 1 2   -11 3  o 218.779 6.4689 481.412 28.264  497.767 41.332  467.048 38.737  222.236 9.2992 215.323 8.9950 6.912704       12.93775  
1 1 1 2   -11 4  o 68.381  2.0162 46.661  2.7516  48.804  4.0536  44.829  3.7472  69.832  2.9024 66.929  2.7994 2.902885       4.032437  
1 1 1 2   -11 5  o 99.207  2.9336 98.341  5.8074  95.095  7.9025  102.152 8.5631  97.435  4.0553 100.978 4.2401 -3.543259      5.867164  
1 1 1 2   -11 6  o 160.595 4.7331 259.172 15.202  257.865 21.389  260.505 21.610  160.188 6.6761 161.002 6.7110 -0.8136292     9.466136  
1 1 1 2   -11 7  o 248.704 7.3866 626.374 36.725  637.825 52.899  615.720 51.026  250.866 10.543 246.541 10.348 4.325256       14.77323  
1 1 1 2   -11 8  o 94.361  3.9264 0.0000  0.0000  ?       ?       89.231  7.4100  ?       ?      94.361  3.9264 ?              ?         
1 1 1 2   -11 9  o 105.532 3.1058 111.726 6.5549  112.457 9.3269  111.013 9.2142  105.872 4.4048 105.192 4.3797 0.6797104      6.211626  
1 1 1 2   -11 10 o 72.432  3.0386 52.566  4.4019  52.566  4.4019  ?       ?       72.432  3.0386 ?       ?      ?              ?         
1 1 1 2   -11 11 o 192.248 7.0931 377.444 25.560  375.278 31.123  381.932 44.801  192.201 8.0964 192.295 11.649 -0.9468079E-01 14.18627  
1 1 1 2   -11 12 o 46.822  1.3851 21.744  1.2879  23.623  1.9676  20.336  1.7035  48.574  2.0254 45.071  1.8898 3.502220       2.770163  
1 1 1 2   -11 13 o 82.548  2.4342 68.176  4.0069  71.702  5.9488  65.247  5.4212  84.487  3.5205 80.610  3.3626 3.876602       4.868398  
1 1 1 2   -11 14 f 43.634  1.2939 18.956  1.1245  20.253  1.6851  17.915  1.5099  44.970  1.8736 42.298  1.7849 2.672237       2.587721  
1 1 1 2   -11 15 f 73.002  2.1582 53.448  3.1465  55.276  4.6015  51.844  4.3121  74.167  3.1022 71.838  3.0012 2.328171       4.316336  
1 1 1 2   -11 16 o 45.707  1.3527 20.894  1.2347  21.651  1.8064  20.230  1.6916  46.480  1.9432 44.933  1.8824 1.547737       2.705455  
1 1 1 2   -11 17 o 36.423  1.0990 13.285  0.8005  13.417  1.1329  13.153  1.1313  36.604  1.5476 36.242  1.5607 0.3625221      2.197922  
1 1 1 2   -11 18 o 67.953  2.0105 46.463  2.7320  46.894  3.9005  46.047  3.8280  68.261  2.8570 67.646  2.8294 0.6152802      4.020968  
1 1 1 2   -11 19 o 71.960  2.1399 52.251  3.0787  53.129  4.4229  51.425  4.2882  72.541  3.0485 71.379  3.0038 1.162575       4.279775  
1 1 1 2   -11 20 o 46.063  1.3751 21.130  1.2572  22.963  1.9261  19.769  1.6595  47.777  2.0157 44.349  1.8709 3.428276       2.750153  
1 1 1 2   -11 21 o 11.868  0.7386 1.4100  0.1753  1.4100  0.1753  ?       ?       11.868  0.7386 ?       ?      ?              ?         
1 1 1 2   -11 22 o 62.482  1.8838 39.811  2.3534  40.386  3.3779  39.269  3.2807  62.911  2.6847 62.053  2.6434 0.8575897      3.767642  
1 1 1 2   -11 23 o 33.008  1.0200 10.941  0.6710  11.439  0.9997  10.532  0.9052  33.681  1.4841 32.334  1.3998 1.347424       2.040096  
1 1 1 2   -11 24 o 22.097  0.7552 4.8693  0.3312  5.2234  0.5072  4.6060  0.4373  22.787  1.1128 21.408  1.0213 1.379086       1.510479  
1 1 1 2   -11 25 o 14.263  0.8953 2.0450  0.2554  2.0450  0.2554  ?       ?       14.263  0.8953 ?       ?      ?              ?         
1 1 1 2   -11 26 o 12.331  0.8075 1.5284  0.1991  1.5284  0.1991  ?       ?       12.331  0.8075 ?       ?      ?              ?         
1 1 1 2   -11 27 o 21.441  1.0742 0.0000  0.0000  ?       ?       4.6491  0.4607  ?       ?      21.441  1.0742 ?              ?         
1 1 1 2   -11 28 o 18.215  0.7493 2.9700  0.2538  4.5747  0.4802  2.3483  0.2989  21.205  1.1323 15.225  0.9816 5.979952       1.498552  
1 1 1 2   -11 30 o 4.9717  1.2675 0.2670  0.1264  0.2670  0.1264  ?       ?       4.9717  1.2675 ?       ?      ?              ?         
1 1 1 2   -11 31 o 8.5815  0.8592 0.7514  0.1475  0.7514  0.1475  ?       ?       8.5815  0.8592 ?       ?      ?              ?         
1 1 1 2   -11 33 o 2.9936  1.2577 0.0257  0.1276  0.0257  0.1276  ?       ?       2.9936  1.2577 ?       ?      ?              ?         
1 1 1 2   -11 34 o 3.6855  1.4352 0.1092  0.1523  0.1092  0.1523  ?       ?       3.6855  1.4352 ?       ?      ?              ?         
1 1 1 2   -10 0  o 90.090  2.6496 81.218  4.7731  82.151  6.8290  80.327  6.6741  90.595  3.7690 89.584  3.7250 1.010574       5.299140  
1 1 1 2   -10 1  o 157.014 4.6196 246.574 14.478  256.674 21.296  237.893 19.743  159.988 6.6554 154.039 6.4084 5.948837       9.239175  
1 1 1 2   -10 2  o 166.145 4.8902 276.540 16.235  283.989 23.578  269.826 22.386  168.264 7.0064 164.027 6.8239 4.236481       9.780382  
1 1 1 2   -10 3  o 83.625  2.4645 69.942  4.1201  71.383  5.9338  68.601  5.7252  84.456  3.5130 82.795  3.4574 1.660866       4.929002  
1 1 1 2   -10 4  o 204.824 6.0551 421.473 24.801  425.952 35.424  417.166 34.735  205.887 8.6027 203.762 8.5235 2.125488       12.11017  
1 1 1 2   -10 5  o 76.855  3.2037 59.111  4.9244  59.111  4.9244  ?       ?       76.855  3.2037 ?       ?      ?              ?         
1 1 1 2   -10 6  o 93.735  2.7737 87.750  5.1902  84.546  7.0838  91.465  7.6262  91.894  3.8544 95.576  3.9896 -3.682343      5.547337  
1 1 1 2   -10 7  f 152.327 4.4871 232.008 13.628  244.068 20.256  222.037 18.419  155.915 6.4960 148.739 6.1919 7.176102       8.974240  
1 1 1 2   -10 8  o 159.800 6.6602 0.0000  0.0000  ?       ?       256.613 21.286  ?       ?      159.800 6.6602 ?              ?         
1 1 1 2   -10 9  o 65.188  1.9223 42.530  2.5061  42.972  3.5675  42.099  3.5213  65.522  2.7223 64.853  2.7148 0.6686096      3.844667  
1 1 1 2   -10 10 o 81.739  2.4112 66.911  3.9406  67.976  5.6567  65.907  5.4926  82.370  3.4338 81.109  3.3860 1.261147       4.822387  
1 1 1 2   -10 11 o 77.832  3.2369 60.709  5.0387  60.709  5.0387  ?       ?       77.832  3.2369 ?       ?      ?              ?         
1 1 1 2   -10 12 o 58.283  1.7194 34.005  2.0037  34.609  2.8728  33.433  2.7961  58.787  2.4434 57.780  2.4196 1.006687       3.438703  
1 1 1 2   -10 13 o 168.576 5.0290 288.659 16.953  291.854 24.208  285.584 23.749  169.480 7.1420 167.672 7.0821 1.808380       10.05801  
1 1 1 2   -10 14 o 123.593 3.6660 153.966 9.0460  159.714 13.273  148.982 12.361  125.719 5.2789 121.466 5.0883 4.252541       7.332004  
1 1 1 2   -10 15 o 30.936  0.9279 9.5652  0.5735  9.8439  0.8340  9.3151  0.7900  31.362  1.3296 30.509  1.2947 0.8533440      1.855826  
1 1 1 2   -10 16 o 85.593  2.5323 73.718  4.3327  75.099  6.2486  72.440  6.0130  86.358  3.6178 84.827  3.5442 1.530792       5.064606  
1 1 1 2   -10 17 o 57.246  1.7176 32.841  1.9638  32.051  2.6956  33.734  2.8668  56.517  2.3848 57.974  2.4724 -1.457027      3.435135  
1 1 1 2   -10 18 o 84.159  2.4934 71.316  4.1929  73.282  6.0920  69.547  5.7796  85.251  3.5730 83.068  3.4788 2.182755       4.986813  
1 1 1 2   -10 19 o 26.288  1.1930 6.9200  0.6272  6.9200  0.6272  ?       ?       26.288  1.1930 ?       ?      ?              ?         
1 1 1 2   -10 20 o 15.389  0.8475 2.3703  0.2608  2.3703  0.2608  ?       ?       15.389  0.8475 ?       ?      ?              ?         
1 1 1 2   -10 21 f 33.534  1.0291 11.263  0.6887  11.670  1.0147  10.915  0.9377  34.092  1.4882 32.976  1.4218 1.115963       2.058214  
1 1 1 2   -10 22 o 18.626  0.9862 0.0000  0.0000  ?       ?       3.4781  0.3674  ?       ?      18.626  0.9862 ?              ?         
1 1 1 2   -10 23 o 20.945  1.0626 4.4043  0.4451  4.4043  0.4451  ?       ?       20.945  1.0626 ?       ?      ?              ?         
1 1 1 2   -10 24 o 40.536  1.2463 16.664  1.0095  16.901  1.4639  16.450  1.3938  40.800  1.7940 40.273  1.7305 0.5273170      2.492617  
1 1 1 2   -10 25 o 9.7855  0.6428 0.9650  0.1195  1.4065  0.1779  0.6021  0.1613  11.838  0.7516 7.7327  1.0431 4.105544       1.285681  
1 1 1 2   -10 26 o 11.138  2.5384 0.0000  0.0000  ?       ?       1.3498  0.5531  ?       ?      11.138  2.5384 ?              ?         
1 1 1 2   -10 27 o 25.249  0.8655 6.1969  0.4234  7.5659  0.7146  5.4563  0.5256  27.282  1.3096 23.216  1.1320 4.066027       1.731042  
1 1 1 2   -10 28 o 13.716  0.6609 1.9022  0.1809  2.0754  0.2589  1.7369  0.2529  14.331  0.9034 13.101  0.9650 1.230385       1.321880  
1 1 1 2   -10 29 o 5.7213  0.8614 0.3313  0.0986  0.3313  0.0986  ?       ?       5.7213  0.8614 ?       ?      ?              ?         
1 1 1 2   -10 30 f 5.7354  1.7074 0.0000  0.0000  ?       ?       0.3602  0.2102  ?       ?      5.7354  1.7074 ?              ?         
1 1 1 2   -10 31 o 5.3453  1.0566 0.3178  0.1072  0.3340  0.1218  0.2621  0.2256  5.5926  1.1287 5.0979  1.7865 0.4946370      2.113169  
1 1 1 2   -10 33 o 5.3689  1.1277 0.2775  0.1156  0.2250  0.1324  0.4456  0.2368  4.5393  1.3556 6.1984  1.8026 -1.659119      2.255430  
1 1 1 2   -10 34 o 7.3573  1.0686 0.5684  0.1572  0.5684  0.1572  ?       ?       7.3573  1.0686 ?       ?      ?              ?         
1 1 1 2   -9  0  o 355.486 10.570 1268.85 74.627  1373.12 113.917 1190.45 98.773  368.003 15.478 342.968 14.400 25.03418       21.14024  
1 1 1 2   -9  1  o 225.671 9.4517 513.550 42.587  533.285 62.469  496.415 58.210  229.671 13.600 221.671 13.130 7.999771       18.90350  
1 1 1 2   -9  2  o 81.826  3.4013 66.762  5.5477  70.408  8.2615  63.768  7.4870  83.849  4.9264 79.803  4.6909 4.046181       6.802526  
1 1 1 2   -9  3  o 302.370 12.778 931.811 77.270  928.610 108.835 935.064 109.723 301.860 18.027 302.880 18.113 -1.020111      25.55537  
1 1 1 2   -9  4  o 130.519 4.6452 173.526 11.805  184.595 15.347  157.484 18.475  135.741 5.6530 125.297 7.3726 10.44373       9.290432  
1 1 1 2   -9  5  o 266.938 7.8815 717.584 42.075  712.387 59.112  722.920 59.901  265.964 11.113 267.912 11.179 -1.947723      15.76291  
1 1 1 2   -9  6  o 263.984 7.8027 702.028 41.195  699.683 58.075  704.403 58.443  263.543 11.018 264.424 11.051 -0.8816528     15.60532  
1 1 1 2   -9  7  o 96.642  4.0499 93.503  7.8278  93.503  7.8278  ?       ?       96.642  4.0499 ?       ?      ?              ?         
1 1 1 2   -9  8  o 264.796 9.7383 702.772 47.634  738.531 86.649  687.284 57.024  268.769 16.120 260.823 10.931 7.946442       19.47658  
1 1 1 2   -9  9  o 152.406 4.5000 233.058 13.707  239.054 19.832  227.574 18.966  154.274 6.4276 150.537 6.2996 3.736847       8.999905  
1 1 1 2   -9  10 o 172.969 5.1135 300.954 17.680  307.718 25.524  294.715 24.512  174.825 7.2998 171.113 7.1626 3.711990       10.22692  
1 1 1 2   -9  11 o 81.722  3.3962 66.914  5.5509  66.914  5.5509  ?       ?       81.722  3.3962 ?       ?      ?              ?         
1 1 1 2   -9  12 o 86.721  3.1337 75.513  5.1234  75.484  6.2746  75.572  8.8746  86.758  3.6162 86.684  5.1189 0.7324982E-01  6.267392  
1 1 1 2   -9  13 o 141.292 5.0707 205.726 14.010  222.576 18.485  182.979 21.477  148.437 6.2264 134.147 8.0049 14.29019       10.14133  
1 1 1 2   -9  14 o 56.053  2.3417 30.898  2.5831  35.071  4.1211  28.197  3.3151  59.095  3.4868 53.010  3.1268 6.084797       4.683455  
1 1 1 2   -9  15 o 86.491  3.6293 75.589  6.2758  74.531  8.7375  76.717  9.0199  85.874  5.0874 87.108  5.1774 -1.234039      7.258590  
1 1 1 2   -9  16 o 66.365  2.7759 44.371  3.6834  45.051  5.2836  43.728  5.1376  66.856  3.9515 65.873  3.8996 0.9823303      5.551703  
1 1 1 2   -9  17 o 45.587  1.6729 20.202  1.3855  22.396  2.6301  19.359  1.6301  47.219  2.7850 43.955  1.8542 3.263863       3.345850  
1 1 1 2   -9  18 f 38.284  1.1506 14.669  0.8805  14.975  1.2717  14.386  1.2202  38.667  1.6444 37.901  1.6098 0.7669334      2.301164  
1 1 1 2   -9  19 o 34.394  1.0466 11.726  0.7135  12.768  1.1007  10.971  0.9372  35.695  1.5418 33.094  1.4159 2.601429       2.093291  
1 1 1 2   -9  20 o 62.923  1.8715 39.899  2.3548  40.269  3.3640  39.544  3.2975  63.206  2.6612 62.640  2.6321 0.5660324      3.742949  
1 1 1 2   -9  21 o 57.563  1.7205 33.455  1.9798  34.053  2.8536  32.899  2.7491  58.053  2.4578 57.073  2.4084 0.9802132      3.441083  
1 1 1 2   -9  22 o 23.952  1.2012 5.7574  0.5754  5.7574  0.5754  ?       ?       23.952  1.2012 ?       ?      ?              ?         
1 1 1 2   -9  23 o 31.487  0.9968 9.9402  0.6245  10.341  0.9392  9.6225  0.8361  32.046  1.4654 30.928  1.3517 1.117477       1.993637  
1 1 1 2   -9  24 o 17.692  1.4158 3.0346  0.3150  3.3909  0.9649  2.9921  0.3332  18.124  2.6620 17.261  0.9653 0.8627453      2.831645  
1 1 1 2   -9  25 o 15.741  0.8891 0.0000  0.0000  ?       ?       2.4897  0.2799  ?       ?      15.741  0.8891 ?              ?         
1 1 1 2   -9  26 f 10.203  0.7148 1.0450  0.1459  1.0450  0.1459  ?       ?       10.203  0.7148 ?       ?      ?              ?         
1 1 1 2   -9  27 o 23.917  1.1382 0.0000  0.0000  ?       ?       5.7888  0.5444  ?       ?      23.917  1.1382 ?              ?         
1 1 1 2   -9  28 o 24.788  0.8847 6.1945  0.4318  6.6486  0.6821  5.8907  0.5579  25.504  1.3372 24.072  1.1588 1.432678       1.769423  
1 1 1 2   -9  29 o 15.392  0.6741 2.4023  0.2074  2.5259  0.2970  2.2848  0.2897  15.780  0.9412 15.003  0.9654 0.7774878      1.348291  
1 1 1 2   -9  30 o 5.7081  1.6001 0.0000  0.0000  ?       ?       0.3568  0.1900  ?       ?      5.7081  1.6001 ?              ?         
1 1 1 2   -9  33 o 3.5890  0.9167 0.0761  0.1101  0.2297  0.1281  -0.3591 0.2157  4.5788  1.3241 2.5992  1.2682 1.979600       1.833399  
1 1 1 2   -8  0  o 110.554 3.2768 122.409 7.2438  120.772 10.121  124.129 10.373  109.797 4.6088 111.310 4.6593 -1.513161      6.553620  
1 1 1 2   -8  1  o 178.703 5.2708 320.530 18.817  329.921 27.401  312.149 25.887  181.163 7.5625 176.243 7.3441 4.920837       10.54167  
1 1 1 2   -8  2  o 189.092 5.5779 358.528 21.046  374.512 31.068  344.974 28.609  192.953 8.0508 185.231 7.7226 7.721878       11.15587  
1 1 1 2   -8  3  o 220.956 6.5366 491.606 28.880  498.022 41.361  485.502 40.342  222.353 9.3007 219.559 9.1871 2.793533       13.07312  
1 1 1 2   -8  4  o 385.460 11.530 1514.95 88.884  1526.75 126.642 1503.49 124.780 386.912 16.366 384.008 16.247 2.903809       23.06087  
1 1 1 2   -8  5  o 405.442 12.122 1673.94 98.247  1643.57 136.445 1706.64 141.582 401.695 16.984 409.189 17.300 -7.493866      24.24339  
1 1 1 2   -8  6  o 174.976 5.1582 307.069 18.049  310.000 25.761  304.243 25.296  175.794 7.3271 174.159 7.2624 1.635452       10.31643  
1 1 1 2   -8  7  o 159.661 4.7114 255.338 15.033  249.881 20.779  261.330 21.776  157.878 6.5808 161.444 6.7440 -3.565918      9.422789  
1 1 1 2   -8  8  o 231.217 6.8283 537.649 31.563  547.961 45.450  528.043 43.865  233.345 9.7387 229.089 9.5739 4.255859       13.65657  
1 1 1 2   -8  9  o 305.592 9.0943 947.127 55.582  943.530 78.282  950.784 78.931  305.017 12.832 306.167 12.890 -1.150909      18.18862  
1 1 1 2   -8  10 o 63.479  1.8639 40.266  2.3635  41.516  3.4450  39.154  3.2487  64.408  2.6743 62.550  2.5969 1.858009       3.727736  
1 1 1 2   -8  11 o 48.182  1.7219 23.558  1.6019  24.576  2.0419  21.928  2.5833  49.560  2.0600 46.803  2.7598 2.756229       3.443848  
1 1 1 2   -8  12 o 77.345  2.2826 59.410  3.5060  64.253  5.3553  55.776  4.6382  80.075  3.3439 74.616  3.1080 5.458450       4.565276  
1 1 1 2   -8  13 o 40.927  1.2102 16.674  0.9865  17.699  1.4780  15.850  1.3248  42.055  1.7572 39.798  1.6644 2.256512       2.420355  
1 1 1 2   -8  14 o 35.000  1.0410 12.199  0.7259  12.912  1.0848  11.621  0.9769  35.921  1.5100 34.078  1.4333 1.842484       2.081939  
1 1 1 2   -8  15 f 60.695  1.7948 36.888  2.1765  37.802  3.1634  36.066  2.9993  61.406  2.5758 59.984  2.5001 1.422001       3.589574  
1 1 1 2   -8  16 o 38.024  1.1333 14.459  0.8610  14.844  1.2518  14.113  1.1860  38.504  1.6256 37.545  1.5795 0.9586372      2.266574  
1 1 1 2   -8  17 o 94.533  2.8005 90.059  5.2911  92.205  7.6585  88.100  7.3184  95.600  4.0055 93.466  3.9150 2.133812       5.601010  
1 1 1 2   -8  18 o 50.767  1.8404 26.150  1.8103  27.062  2.3142  24.712  2.9060  51.946  2.2275 49.587  2.9302 2.359108       3.680753  
1 1 1 2   -8  19 o 14.416  0.6780 1.8605  0.1836  2.7915  0.3385  1.4724  0.2186  16.701  1.0135 12.130  0.9009 4.570643       1.356008  
1 1 1 2   -8  20 o 61.127  2.5705 37.760  3.1341  39.613  4.6430  36.209  4.2477  62.481  3.7156 59.773  3.5532 2.708298       5.141092  
1 1 1 2   -8  21 o 36.450  1.3238 13.466  0.9280  12.973  1.5248  13.755  1.1696  35.887  2.1245 37.013  1.5799 -1.126137      2.647558  
1 1 1 2   -8  22 o 24.952  0.8251 6.1674  0.4065  6.7167  0.6375  5.7911  0.5277  25.872  1.2321 24.032  1.0979 1.840191       1.650275  
1 1 1 2   -8  23 f 28.958  0.9350 8.4019  0.5382  8.6887  0.8127  8.1778  0.7184  29.390  1.3826 28.527  1.2591 0.8628979      1.870032  
1 1 1 2   -8  24 o 36.703  1.5897 0.0000  0.0000  ?       ?       13.620  1.1669  ?       ?      36.703  1.5897 ?              ?         
1 1 1 2   -8  25 o 30.394  0.9838 9.2544  0.5923  9.9367  0.9149  8.7623  0.7770  31.333  1.4600 29.455  1.3190 1.877151       1.967574  
1 1 1 2   -8  26 o 23.531  1.2191 5.5949  0.5737  5.5949  0.5737  ?       ?       23.531  1.2191 ?       ?      ?              ?         
1 1 1 2   -8  27 o 14.372  0.6516 2.0755  0.1870  2.2253  0.2724  1.9419  0.2573  14.862  0.9164 13.882  0.9265 0.9795675      1.303206  
1 1 1 2   -8  28 o 16.116  0.6218 2.6570  0.1976  2.9636  0.2694  2.2997  0.2908  17.151  0.7855 15.080  0.9643 2.071029       1.243678  
1 1 1 2   -8  29 o 16.618  0.8067 2.7908  0.2681  2.7908  0.2681  ?       ?       16.618  0.8067 ?       ?      ?              ?         
1 1 1 2   -8  30 o 3.5907  1.4929 0.0000  0.0000  ?       ?       0.0449  0.1769  ?       ?      3.5907  1.4929 ?              ?         
1 1 1 2   -8  31 f 10.400  0.7076 1.0962  0.1472  1.0962  0.1472  ?       ?       10.400  0.7076 ?       ?      ?              ?         
1 1 1 2   -8  32 o 4.0959  1.6105 0.0000  0.0000  ?       ?       0.1257  0.1929  ?       ?      4.0959  1.6105 ?              ?         
1 1 1 2   -8  33 o 7.7553  0.7553 0.5932  0.1083  0.5416  0.1283  0.7216  0.2023  7.2510  0.8846 8.2596  1.2246 -1.008600      1.510635  
1 1 1 2   -7  0  o 171.951 5.0825 297.914 17.478  299.625 24.856  296.241 24.582  172.436 7.2074 171.467 7.1681 0.9694824      10.16504  
1 1 1 2   -7  1  o 159.868 4.7292 256.404 15.081  268.728 22.330  246.070 20.449  163.365 6.8344 156.372 6.5384 6.993240       9.458339  
1 1 1 2   -7  2  o 67.601  2.0133 45.501  2.7106  48.408  4.0651  43.174  3.6372  69.532  2.9232 65.670  2.7693 3.862251       4.026683  
1 1 1 2   -7  3  o 220.036 6.5333 489.737 28.733  500.689 41.523  479.673 39.803  222.367 9.3365 217.706 9.1414 4.660828       13.06655  
1 1 1 2   -7  4  o 148.552 6.2211 222.736 18.478  219.526 25.753  226.142 26.527  147.460 8.7320 149.644 8.8634 -2.183945      12.44218  
1 1 1 2   -7  5  o 348.567 15.082 1267.86 105.140 1268.27 148.852 1267.46 148.529 348.609 21.349 348.526 21.308 0.8279419E-01  30.16350  
1 1 1 2   -7  6  o 58.828  2.4440 34.204  2.8473  37.653  4.4147  31.747  3.7257  61.333  3.5990 56.322  3.3075 5.010914       4.887958  
1 1 1 2   -7  7  o 197.724 8.2636 393.813 32.659  385.966 45.253  402.344 47.181  195.686 11.563 199.761 11.809 -4.074799      16.52729  
1 1 1 2   -7  8  o 296.287 12.515 893.676 74.148  883.430 103.672 904.406 106.092 294.579 17.597 297.995 17.801 -3.415039      25.03032  
1 1 1 2   -7  9  o 275.825 11.655 775.277 64.291  771.206 90.441  779.435 91.409  275.108 16.437 276.543 16.527 -1.435699      23.30940  
1 1 1 2   -7  10 o 96.059  3.9991 91.805  7.6331  98.912  11.618  86.407  10.125  99.294  5.8502 92.825  5.4539 6.469131       7.998103  
1 1 1 2   -7  11 o 204.346 7.4038 426.619 28.907  435.612 36.142  410.654 48.157  207.772 8.6976 200.921 11.984 6.850555       14.80761  
1 1 1 2   -7  12 o 194.160 5.7608 380.114 22.329  395.082 32.804  367.192 30.479  197.675 8.2975 190.645 7.9937 7.029922       11.52159  
1 1 1 2   -7  13 o 54.766  1.6178 29.771  1.7598  32.149  2.6847  27.979  2.3304  56.665  2.3689 52.867  2.2040 3.798759       3.235625  
1 1 1 2   -7  14 o 132.306 3.9145 176.447 10.354  179.406 14.887  173.673 14.411  133.372 5.5811 131.241 5.4903 2.130432       7.828913  
1 1 1 2   -7  15 o 41.009  1.2219 16.818  1.0013  17.228  1.4540  16.449  1.3808  41.483  1.7525 40.536  1.7032 0.9467087      2.443802  
1 1 1 2   -7  16 o 65.730  1.9438 43.174  2.5468  45.429  3.7925  41.323  3.4370  67.281  2.8184 64.179  2.6777 3.101822       3.887614  
1 1 1 2   -7  17 o 77.436  2.2932 60.211  3.5471  62.045  5.1730  58.583  4.8730  78.541  3.2932 76.331  3.1920 2.209412       4.586323  
1 1 1 2   -7  18 o 46.192  1.3769 21.382  1.2717  21.539  1.8199  21.231  1.7779  46.357  1.9629 46.026  1.9314 0.3312416      2.753762  
1 1 1 2   -7  19 o 14.424  0.8157 2.0815  0.2353  2.0815  0.2353  ?       ?       14.424  0.8157 ?       ?      ?              ?         
1 1 1 2   -7  20 o 40.816  1.2367 16.713  1.0094  16.599  1.4353  16.825  1.4199  40.677  1.7642 40.956  1.7335 -0.2786827     2.473336  
1 1 1 2   -7  21 o 44.568  1.6175 20.277  1.4024  21.239  1.8116  18.838  2.2154  45.950  1.9712 43.186  2.5650 2.763382       3.234936  
1 1 1 2   -7  22 o 31.845  1.3402 10.104  0.8462  11.085  1.3046  9.3910  1.1118  33.155  1.9674 30.535  1.8205 2.620329       2.680428  
1 1 1 2   -7  23 o 40.339  1.7073 16.367  1.3650  17.951  2.1081  15.224  1.7911  41.972  2.5114 38.707  2.3136 3.264530       3.414654  
1 1 1 2   -7  24 o 34.537  1.5046 0.0000  0.0000  ?       ?       12.043  1.0393  ?       ?      34.537  1.5046 ?              ?         
1 1 1 2   -7  25 o 9.4173  0.6738 0.8891  0.1269  0.8891  0.1269  ?       ?       9.4173  0.6738 ?       ?      ?              ?         
1 1 1 2   -7  26 o 2.1999  1.0705 0.0000  0.0000  ?       ?       -0.2655 0.1502  ?       ?      2.1999  1.0705 ?              ?         
1 1 1 2   -7  27 o 21.125  0.6961 4.4776  0.2908  4.3535  0.3812  4.6502  0.4497  20.789  0.9168 21.461  1.0477 -0.6727772     1.392162  
1 1 1 2   -7  28 o 14.625  0.5918 2.1830  0.1703  2.3352  0.2266  1.9855  0.2581  15.231  0.7440 14.020  0.9205 1.211366       1.183601  
1 1 1 2   -7  29 o 3.5992  1.0275 0.1351  0.0776  0.1351  0.0776  ?       ?       3.5992  1.0275 ?       ?      ?              ?         
1 1 1 2   -7  30 o 11.989  0.5748 1.4935  0.1335  1.6268  0.1738  1.3016  0.2085  12.684  0.6852 11.295  0.9230 1.389310       1.149546  
1 1 1 2   -7  31 o 8.4906  1.1087 0.0000  0.0000  ?       ?       0.7448  0.1883  ?       ?      8.4906  1.1087 ?              ?         
1 1 1 2   -7  33 o 5.5105  1.0301 0.3251  0.1093  0.3251  0.1093  ?       ?       5.5105  1.0301 ?       ?      ?              ?         
1 1 1 2   -6  0  o 52.682  2.1972 26.959  2.2616  24.220  2.8536  31.586  3.7088  49.193  2.9004 56.171  3.3013 -6.978001      4.394416  
1 1 1 2   -6  1  o 133.947 5.5865 180.358 14.959  183.786 21.549  177.170 20.783  135.168 7.9713 132.727 7.8292 2.441269       11.17305  
1 1 1 2   -6  2  o 148.187 4.3682 219.064 12.884  233.711 19.402  207.512 17.231  152.574 6.3582 143.800 5.9914 8.774231       8.736300  
1 1 1 2   -6  3  o 101.107 2.9762 102.394 6.0166  103.868 8.6359  101.005 8.3870  101.812 4.2411 100.402 4.1767 1.409592       5.952461  
1 1 1 2   -6  4  o 201.355 5.9702 409.365 24.039  413.288 34.361  405.604 33.643  202.288 8.4930 200.423 8.3930 1.865967       11.94038  
1 1 1 2   -6  5  o 212.508 6.3097 455.834 26.774  441.270 36.635  472.531 39.227  208.913 8.7679 216.102 9.0759 -7.189240      12.61937  
1 1 1 2   -6  6  o 251.025 7.4451 637.318 37.376  640.841 53.150  633.871 52.571  251.703 10.558 250.346 10.500 1.356781       14.89018  
1 1 1 2   -6  7  o 155.473 4.5742 242.387 14.221  239.969 19.910  244.904 20.319  154.684 6.4358 156.262 6.5017 -1.577866      9.148348  
1 1 1 2   -6  8  o 75.465  2.2206 56.978  3.3512  56.740  4.7039  57.223  4.7755  75.305  3.1232 75.624  3.1574 -0.3189697     4.441111  
1 1 1 2   -6  9  o 308.509 9.1383 961.526 56.383  965.888 80.127  957.247 79.354  309.194 12.957 307.824 12.889 1.369598       18.27659  
1 1 1 2   -6  10 o 97.642  2.8699 95.100  5.5877  100.024 8.2996  91.017  7.5569  99.942  4.1522 95.342  3.9630 4.599655       5.739885  
1 1 1 2   -6  11 f 188.246 5.5648 356.759 20.950  354.581 29.448  358.990 29.811  187.669 7.8458 188.824 7.8938 -1.155365      11.12963  
1 1 1 2   -6  12 o 107.388 3.1578 115.641 6.7818  116.501 9.6643  114.807 9.5191  107.780 4.4833 106.996 4.4483 0.7838058      6.315696  
1 1 1 2   -6  13 f 75.063  3.1319 56.553  4.7007  55.862  6.5624  57.282  6.7367  74.594  4.3988 75.532  4.4595 -0.9379730     6.263869  
1 1 1 2   -6  14 o 58.795  2.4609 34.543  2.8853  33.046  3.9040  36.346  4.2832  57.401  3.4007 60.190  3.5581 -2.789219      4.921869  
1 1 1 2   -6  15 o 33.401  1.4636 10.545  0.9337  13.312  1.6418  9.2216  1.1351  36.453  2.2520 30.348  1.8702 6.104645       2.927279  
1 1 1 2   -6  16 o 112.340 3.3284 127.389 7.4772  128.569 10.675  126.252 10.477  112.845 4.7298 111.834 4.6841 1.011002       6.656702  
1 1 1 2   -6  17 o 23.670  0.7705 5.2036  0.3434  6.8241  0.6266  4.5076  0.4106  26.113  1.1997 21.226  0.9672 4.887304       1.541031  
1 1 1 2   -6  18 o 46.820  1.3969 21.972  1.3079  21.994  1.8620  21.952  1.8377  46.842  1.9875 46.799  1.9634 0.4297256E-01  2.793771  
1 1 1 2   -6  19 o 83.177  2.4687 69.769  4.1066  69.949  5.8299  69.592  5.7857  83.281  3.5001 83.072  3.4824 0.2091599      4.937370  
1 1 1 2   -6  20 o 39.861  1.2229 15.936  0.9747  16.006  1.3929  15.868  1.3644  39.946  1.7435 39.776  1.7151 0.1708107      2.445719  
1 1 1 2   -6  21 o 67.368  2.0127 45.748  2.7028  48.049  4.0235  43.856  3.6487  68.885  2.9205 65.852  2.7704 3.033035       4.025470  
1 1 1 2   -6  22 o 12.506  0.5814 1.5260  0.1435  1.8476  0.2258  1.3081  0.1859  13.583  0.8312 11.429  0.8131 2.153614       1.162745  
1 1 1 2   -6  23 o 30.001  1.1285 9.1292  0.6726  9.9403  0.9294  8.2373  0.9746  31.426  1.4787 28.577  1.7052 2.849007       2.257035  
1 1 1 2   -6  24 o 6.1939  1.0206 0.0000  0.0000  ?       ?       0.3853  0.1264  ?       ?      6.1939  1.0206 ?              ?         
1 1 1 2   -6  25 o 6.4312  0.6703 0.4507  0.0762  0.5066  0.0942  0.3454  0.1294  7.1089  0.6628 5.7535  1.1653 1.355384       1.340591  
1 1 1 2   -6  26 o 10.303  0.5961 1.0526  0.1203  1.3885  0.1811  0.7871  0.1610  11.759  0.7701 8.8465  0.9102 2.912718       1.192262  
1 1 1 2   -6  27 o 29.313  1.1526 8.2318  0.6098  10.133  1.1932  7.5598  0.7094  31.335  1.9040 27.292  1.2996 4.042528       2.305257  
1 1 1 2   -6  28 o 3.6489  0.8437 0.1343  0.0680  0.1530  0.0790  0.0807  0.1338  3.8200  1.0161 3.4777  1.3472 0.3422635      1.687423  
1 1 1 2   -6  29 o 12.131  0.8017 1.4869  0.1945  1.4869  0.1945  ?       ?       12.131  0.8017 ?       ?      ?              ?         
1 1 1 2   -6  30 o 2.2281  0.9886 -0.0289 0.0882  -0.0289 0.0882  ?       ?       2.2281  0.9886 ?       ?      ?              ?         
1 1 1 2   -6  31 o 9.4142  0.7490 0.8996  0.1410  0.8996  0.1410  ?       ?       9.4142  0.7490 ?       ?      ?              ?         
1 1 1 2   -6  32 o 3.8888  1.1436 0.1610  0.0948  0.1610  0.0948  ?       ?       3.8888  1.1436 ?       ?      ?              ?         
1 1 1 2   -6  33 o 7.3200  0.8661 0.5710  0.1070  0.5666  0.1239  0.5840  0.2121  7.4276  0.8342 7.2125  1.5182 0.2150846      1.732267  
1 1 1 2   -5  0  o 107.228 3.1524 114.916 6.7507  118.833 9.8721  111.475 9.2519  108.939 4.5310 105.517 4.3841 3.422089       6.304799  
1 1 1 2   -5  1  o 381.454 11.377 1479.01 86.788  1469.48 121.949 1488.78 123.540 380.231 16.036 382.678 16.142 -2.447144      22.75318  
1 1 1 2   -5  2  o 216.885 6.4086 472.966 27.798  474.743 39.373  471.201 39.253  217.292 9.0599 216.479 9.0663 0.8128967      12.81716  
1 1 1 2   -5  3  o 203.128 5.9947 411.600 24.204  443.068 36.768  387.534 32.154  209.890 8.7589 196.367 8.1872 13.52321       11.98949  
1 1 1 2   -5  4  o 128.493 3.7809 165.490 9.7135  163.269 13.543  167.844 13.940  127.608 5.3064 129.378 5.3873 -1.770226      7.561770  
1 1 1 2   -5  5  o 158.697 4.6862 253.287 14.873  254.799 21.135  251.803 20.935  159.164 6.6393 158.229 6.6154 0.9351501      9.372498  
1 1 1 2   -5  6  o 76.450  2.2524 58.483  3.4419  59.837  4.9709  57.235  4.7705  77.299  3.2154 75.601  3.1551 1.697609       4.504772  
1 1 1 2   -5  7  o 121.205 3.5778 147.120 8.6680  150.711 12.520  143.816 12.012  122.621 5.1052 119.788 5.0140 2.832962       7.155628  
1 1 1 2   -5  8  o 245.423 7.2434 604.535 35.473  630.816 52.339  582.205 48.244  250.310 10.455 240.537 10.028 9.772797       14.48685  
1 1 1 2   -5  9  o 152.103 4.4745 231.840 13.609  234.668 19.458  229.131 19.042  153.010 6.3585 151.197 6.2970 1.812683       8.948900  
1 1 1 2   -5  10 o 308.556 9.1622 963.710 56.540  959.657 79.610  967.835 80.313  307.910 12.928 309.202 12.987 -1.291931      18.32449  
1 1 1 2   -5  11 o 132.031 3.8899 174.863 10.272  175.206 14.573  174.524 14.480  132.159 5.5135 131.904 5.4887 0.2556458      7.779788  
1 1 1 2   -5  12 o 169.945 5.0177 290.600 17.048  285.718 23.701  295.832 24.538  168.477 7.0339 171.413 7.1577 -2.935898      10.03537  
1 1 1 2   -5  13 o 66.301  1.9735 43.935  2.6137  42.255  3.5898  45.830  3.8130  64.956  2.7632 67.646  2.8184 -2.690163      3.946985  
1 1 1 2   -5  14 o 159.468 4.7313 257.031 15.086  253.413 21.047  260.855 21.635  158.325 6.6467 160.610 6.7351 -2.284714      9.462632  
1 1 1 2   -5  15 o 27.544  1.1996 0.0000  0.0000  ?       ?       7.5907  0.6609  ?       ?      27.544  1.1996 ?              ?         
1 1 1 2   -5  16 o 137.461 5.8704 194.423 16.138  193.306 22.703  195.565 22.945  137.071 8.2814 137.851 8.3224 -0.7794189     11.74071  
1 1 1 2   -5  17 o 49.048  2.0880 24.148  2.0473  23.518  2.8447  24.825  2.9488  48.386  2.9396 49.710  2.9660 -1.324322      4.175920  
1 1 1 2   -5  18 o 67.167  2.0119 45.271  2.6984  46.384  3.9475  44.294  3.6970  67.934  2.9054 66.400  2.7839 1.534317       4.023826  
1 1 1 2   -5  19 o 123.853 3.7166 156.285 9.2055  156.902 13.103  155.684 12.936  124.083 5.2798 123.622 5.2321 0.4616776      7.433115  
1 1 1 2   -5  20 o 29.821  1.3001 0.0000  0.0000  ?       ?       8.9081  0.7754  ?       ?      29.821  1.3001 ?              ?         
1 1 1 2   -5  21 o 45.308  1.3753 20.278  1.2272  22.686  1.9492  18.698  1.5796  47.482  2.0525 43.134  1.8310 4.348034       2.750560  
1 1 1 2   -5  22 f 33.013  0.9982 10.849  0.6555  11.864  0.9925  10.063  0.8730  34.368  1.4439 31.659  1.3788 2.709513       1.996490  
1 1 1 2   -5  23 o 28.775  0.8834 8.2515  0.5061  9.0408  0.7614  7.6270  0.6773  29.996  1.2692 27.555  1.2290 2.440969       1.766716  
1 1 1 2   -5  24 f 18.871  0.8452 3.5719  0.3190  3.5719  0.3190  ?       ?       18.871  0.8452 ?       ?      ?              ?         
1 1 1 2   -5  25 o 6.9169  0.9459 0.0000  0.0000  ?       ?       0.4808  0.1309  ?       ?      6.9169  0.9459 ?              ?         
1 1 1 2   -5  26 f 23.722  1.0153 5.6894  0.4806  5.9928  0.7101  5.4329  0.6529  24.298  1.4611 23.147  1.4102 1.151140       2.030699  
1 1 1 2   -5  27 o 1.8551  0.6482 -0.2106 0.0718  -0.2291 0.0854  -0.1660 0.1327  1.4466  0.7219 2.2635  1.0768 -0.8168558     1.296384  
1 1 1 2   -5  28 o 14.234  0.6744 1.9834  0.1888  2.4559  0.3016  1.6789  0.2421  15.581  0.9678 12.887  0.9394 2.693974       1.348702  
1 1 1 2   -5  29 f 6.3557  0.7370 0.4443  0.0837  0.4984  0.1038  0.3440  0.1414  7.0284  0.7387 5.6830  1.2755 1.345465       1.473958  
1 1 1 2   -5  30 o 11.057  0.7712 1.2408  0.1706  1.2408  0.1706  ?       ?       11.057  0.7712 ?       ?      ?              ?         
1 1 1 2   -5  31 o 9.3485  0.6001 0.8914  0.1088  0.8931  0.1382  0.8886  0.1766  9.3823  0.7365 9.3148  0.9477 0.6748962E-01  1.200266  
1 1 1 2   -5  32 o 6.7500  0.8503 0.5381  0.0993  0.6193  0.1202  0.3640  0.1760  7.7906  0.7715 5.7093  1.5154 2.081289       1.700509  
1 1 1 2   -5  33 o 2.4433  1.0675 -0.0129 0.0987  -0.0129 0.0987  ?       ?       2.4433  1.0675 ?       ?      ?              ?         
1 1 1 2   -4  0  o 197.303 8.2238 0.0000  0.0000  ?       ?       390.694 32.452  ?       ?      197.303 8.2238 ?              ?         
1 1 1 2   -4  2  o 82.756  2.4327 68.494  4.0246  69.724  5.7961  67.349  5.5927  83.473  3.4718 82.040  3.4085 1.433060       4.865359  
1 1 1 2   -4  3  o 197.277 5.8086 390.453 22.904  399.497 33.115  382.159 31.711  199.457 8.3013 195.098 8.1270 4.359497       11.61728  
1 1 1 2   -4  4  o 117.652 3.4611 138.649 8.1436  139.488 11.603  137.834 11.433  118.002 4.9164 117.303 4.8731 0.6995926      6.922293  
1 1 1 2   -4  5  o 42.957  1.2652 18.451  1.0867  18.774  1.5597  18.146  1.5149  43.322  1.8002 42.591  1.7784 0.7305565      2.530446  
1 1 1 2   -4  6  o 166.337 4.9346 278.471 16.409  284.671 23.623  272.689 22.811  168.117 7.0256 164.556 6.9311 3.560501       9.869120  
1 1 1 2   -4  7  o 115.052 4.7826 0.0000  0.0000  ?       ?       132.706 11.005  ?       ?      115.052 4.7826 ?              ?         
1 1 1 2   -4  8  o 131.843 3.8823 174.179 10.237  174.674 14.529  173.692 14.425  132.028 5.5023 131.658 5.4784 0.3705292      7.764534  
1 1 1 2   -4  9  o 340.211 10.096 1170.68 68.681  1158.10 96.074  1183.82 98.222  338.366 14.197 342.057 14.357 -3.691162      20.19127  
1 1 1 2   -4  10 o 292.383 8.6739 863.347 50.706  850.019 70.644  877.510 72.823  290.078 12.177 294.688 12.356 -4.609467      17.34775  
1 1 1 2   -4  11 o 152.106 4.5113 231.610 13.693  222.778 18.627  241.995 20.199  148.972 6.2518 155.240 6.5056 -6.267776      9.022660  
1 1 1 2   -4  12 f 138.754 4.1293 192.182 11.412  180.922 15.314  206.241 17.113  134.226 5.7046 143.282 5.9717 -9.055923      8.258570  
1 1 1 2   -4  13 o 104.985 3.0977 110.541 6.5012  108.390 9.0262  112.860 9.3719  103.928 4.3425 106.043 4.4189 -2.115044      6.195489  
1 1 1 2   -4  14 o 152.093 4.5087 233.115 13.691  225.456 18.709  241.944 20.088  149.437 6.2599 154.750 6.4906 -5.312958      9.017431  
1 1 1 2   -4  15 o 109.145 3.2310 119.838 7.0463  123.015 10.234  116.976 9.7161  110.508 4.6304 107.782 4.5073 2.726097       6.461907  
1 1 1 2   -4  16 o 78.668  2.3336 62.048  3.6652  64.129  5.3766  60.241  5.0097  79.891  3.3649 77.446  3.2343 2.445496       4.667292  
1 1 1 2   -4  17 o 41.985  1.8228 17.690  1.5296  17.661  2.2033  17.717  2.1251  41.949  2.6262 42.021  2.5286 -0.7252121E-01 3.645619  
1 1 1 2   -4  18 o 16.640  1.8129 3.2572  0.5191  1.4716  0.7963  4.5769  0.6846  11.903  3.2531 21.377  1.6011 -9.474060      3.625824  
1 1 1 2   -4  19 o 128.552 3.8534 166.225 9.7933  184.548 15.309  153.531 12.742  134.341 5.6977 122.764 5.1895 11.57717       7.706811  
1 1 1 2   -4  20 o 43.848  1.3050 19.139  1.1379  20.702  1.7246  17.933  1.5144  45.417  1.8987 42.279  1.7910 3.138496       2.610073  
1 1 1 2   -4  21 o 44.270  1.3239 19.433  1.1602  21.551  1.8032  17.938  1.5156  46.289  1.9477 42.250  1.7936 4.039684       2.647742  
1 1 1 2   -4  22 o 49.601  1.4800 24.799  1.4665  25.673  2.1373  24.022  2.0158  50.420  2.1195 48.783  2.0661 1.636917       2.959945  
1 1 1 2   -4  23 o 41.494  1.2533 17.015  1.0246  19.516  1.6288  15.377  1.3180  43.945  1.8532 39.043  1.6879 4.902248       2.506684  
1 1 1 2   -4  24 o 3.3003  1.3393 0.0000  0.0000  ?       ?       0.0438  0.1384  ?       ?      3.3003  1.3393 ?              ?         
1 1 1 2   -4  25 o 25.403  1.0947 6.4989  0.5562  6.4989  0.5562  ?       ?       25.403  1.0947 ?       ?      ?              ?         
1 1 1 2   -4  26 o 30.780  1.1489 9.5809  0.6595  9.4450  0.7975  9.8751  1.1731  30.542  1.3056 31.019  1.8909 -0.4773540     2.297859  
1 1 1 2   -4  27 o 12.079  0.6256 1.3684  0.1437  1.1658  0.1736  1.8096  0.2562  10.764  0.8065 13.394  0.9565 -2.630148      1.251125  
1 1 1 2   -4  28 o 11.290  0.6228 1.2612  0.1388  1.5878  0.2125  1.0182  0.1833  12.543  0.8471 10.037  0.9132 2.506126       1.245585  
1 1 1 2   -4  29 o 19.542  0.8695 3.8501  0.3364  4.3591  0.5227  3.4902  0.4396  20.612  1.2680 18.471  1.1900 2.140385       1.738948  
1 1 1 2   -4  30 o 10.936  0.6288 1.2298  0.1361  1.4143  0.1911  1.0399  0.1939  11.794  0.8103 10.079  0.9617 1.714562       1.257584  
1 1 1 2   -4  31 o 7.2187  0.7798 0.5985  0.0999  0.7957  0.1328  0.3409  0.1518  8.8502  0.7502 5.5872  1.3673 3.263040       1.559633  
1 1 1 2   -4  32 o 2.8711  0.8482 0.0272  0.0804  0.0703  0.0931  -0.0984 0.1591  2.9893  1.1326 2.7529  1.2630 0.2363813      1.696466  
1 1 1 2   -3  0  o 416.327 12.400 1759.02 103.252 1760.03 146.135 1758.01 145.906 416.443 17.546 416.210 17.528 0.2332458      24.80074  
1 1 1 2   -3  1  o 315.812 13.224 0.0000  0.0000  ?       ?       1005.88 83.528  ?       ?      315.812 13.224 ?              ?         
1 1 1 2   -3  2  o 220.876 6.5149 489.945 28.779  492.230 40.902  487.705 40.499  221.383 9.2379 220.368 9.1890 1.014725       13.02985  
1 1 1 2   -3  4  o 109.151 4.5391 119.294 9.9089  119.294 9.9089  ?       ?       109.151 4.5391 ?       ?      ?              ?         
1 1 1 2   -3  5  o 235.025 6.9507 556.760 32.667  551.087 45.732  562.671 46.679  233.812 9.7796 236.237 9.8797 -2.425171      13.90143  
1 1 1 2   -3  6  o 66.110  1.9413 43.680  2.5637  42.434  3.5225  45.085  3.7384  65.109  2.7050 67.110  2.7852 -2.001167      3.882630  
1 1 1 2   -3  7  o 131.585 5.4895 0.0000  0.0000  ?       ?       173.795 14.447  ?       ?      131.585 5.4895 ?              ?         
1 1 1 2   -3  8  o 165.726 4.8848 275.585 16.190  274.424 22.770  276.772 23.025  165.375 6.8843 166.077 6.9319 -0.7020721     9.769585  
1 1 1 2   -3  9  o 250.380 7.4001 630.234 37.028  616.643 51.166  645.180 53.653  247.568 10.334 253.192 10.595 -5.624252      14.80022  
1 1 1 2   -3  10 o 317.600 13.402 1020.88 85.131  1020.88 85.131  ?       ?       317.600 13.402 ?       ?      ?              ?         
1 1 1 2   -3  11 o 88.732  2.6198 78.269  4.6225  73.853  6.1535  83.989  7.0030  85.884  3.5824 91.580  3.8234 -5.696075      5.239509  
1 1 1 2   -3  12 o 151.817 4.4822 231.597 13.606  235.084 19.498  228.287 18.996  152.926 6.3751 150.708 6.3023 2.218277       8.964417  
1 1 1 2   -3  13 o 49.331  1.4698 24.000  1.4331  26.617  2.2426  22.194  1.8632  51.569  2.1743 47.093  1.9782 4.475220       2.939590  
1 1 1 2   -3  14 o 151.571 4.4899 232.020 13.611  232.529 19.292  231.515 19.205  151.735 6.3572 151.408 6.3421 0.3275452      8.979767  
1 1 1 2   -3  15 o 112.029 3.3149 126.445 7.4268  125.442 10.425  127.478 10.583  111.581 4.6714 112.477 4.7046 -0.8958588     6.629898  
1 1 1 2   -3  16 o 68.169  2.0085 46.622  2.7381  47.134  3.9091  46.128  3.8364  68.536  2.8519 67.802  2.8291 0.7336807      4.017099  
1 1 1 2   -3  17 o 75.107  2.2224 56.316  3.3211  60.420  5.0145  53.109  4.4327  77.517  3.2345 72.698  3.0487 4.818474       4.444823  
1 1 1 2   -3  18 o 109.246 4.6495 122.173 10.142  126.746 14.869  118.194 13.869  111.104 6.6915 107.387 6.4573 3.717438       9.299077  
1 1 1 2   -3  19 o 32.742  1.2946 8.9291  0.6443  8.1061  0.6970  13.764  1.6894  28.456  1.2248 37.029  2.2812 -8.573631      2.589187  
1 1 1 2   -3  20 o 67.228  1.9974 45.528  2.6837  46.706  3.8849  44.451  3.7117  68.054  2.8543 66.402  2.7949 1.651756       3.994782  
1 1 1 2   -3  21 o 73.438  2.1934 54.766  3.2215  54.680  4.5379  54.854  4.5740  73.383  3.0919 73.493  3.1119 -0.1096344     4.386774  
1 1 1 2   -3  22 o 46.283  1.3853 21.607  1.2822  21.982  1.8312  21.247  1.7959  46.676  1.9615 45.891  1.9567 0.7857399      2.770629  
1 1 1 2   -3  23 o 23.282  0.7693 5.4439  0.3575  5.8968  0.5091  5.0035  0.5020  24.241  1.0502 22.323  1.1245 1.917332       1.538599  
1 1 1 2   -3  24 o 21.480  0.7379 4.6596  0.3154  5.0155  0.4371  4.2729  0.4556  22.346  0.9780 20.613  1.1051 1.732920       1.475729  
1 1 1 2   -3  25 o 4.9824  1.0959 0.2599  0.1062  0.2599  0.1062  ?       ?       4.9824  1.0959 ?       ?      ?              ?         
1 1 1 2   -3  26 o 6.0411  0.9405 0.4132  0.0986  0.4508  0.1133  0.2955  0.2004  6.6952  0.8460 5.3870  1.6801 1.308171       1.881039  
1 1 1 2   -3  27 f 23.970  0.9242 5.6843  0.4063  5.4599  0.4818  6.2364  0.7559  23.246  1.0364 24.694  1.5305 -1.448149      1.848412  
1 1 1 2   -3  28 o 10.813  0.6710 1.1996  0.1430  1.3304  0.1943  1.0448  0.2114  11.478  0.8463 10.147  1.0416 1.331616       1.342044  
1 1 1 2   -3  29 o 14.137  0.7123 2.0188  0.2005  2.3098  0.2958  1.7717  0.2726  15.079  0.9810 13.195  1.0330 1.884003       1.424594  
1 1 1 2   -3  30 o 13.137  0.6886 1.7723  0.1800  1.8024  0.2436  1.7362  0.2670  13.278  0.9172 12.996  1.0274 0.2820101      1.377244  
1 1 1 2   -3  31 o 11.797  0.6645 1.3643  0.1528  1.8790  0.2458  1.0399  0.1952  13.539  0.9079 10.055  0.9705 3.484227       1.328941  
1 1 1 2   -3  32 f 6.6573  1.3057 0.0000  0.0000  ?       ?       0.4842  0.1676  ?       ?      6.6573  1.3057 ?              ?         
1 1 1 2   -2  0  o 65.751  2.7331 0.0000  0.0000  ?       ?       43.246  3.5941  ?       ?      65.751  2.7331 ?              ?         
1 1 1 2   -2  2  o 482.316 20.848 2416.15 200.570 2317.89 271.967 2533.30 296.978 472.044 28.807 492.588 30.145 -20.54337      41.69611  
1 1 1 2   -2  3  o 483.529 21.019 2400.61 200.195 2196.88 257.687 2710.80 317.954 459.313 28.051 507.745 31.310 -48.43234      42.03831  
1 1 1 2   -2  4  o 284.074 8.4357 811.628 47.812  782.974 64.984  845.445 70.598  278.677 11.659 289.471 12.194 -10.79364      16.87133  
1 1 1 2   -2  5  o 174.464 5.1569 305.629 17.992  303.787 25.218  307.538 25.677  173.934 7.2494 174.995 7.3364 -1.061783      10.31390  
1 1 1 2   -2  6  o 121.142 5.0570 147.435 12.234  142.801 16.757  152.724 17.903  119.121 7.0336 123.164 7.2678 -4.043068      10.11394  
1 1 1 2   -2  7  o 154.902 9.1849 0.0000  0.0000  ?       ?       242.520 28.455  ?       ?      154.902 9.1849 ?              ?         
1 1 1 2   -2  8  o 176.487 5.2051 312.556 18.366  307.870 25.563  317.557 26.404  175.126 7.2984 177.848 7.4233 -2.721970      10.41019  
1 1 1 2   -2  9  o 102.579 3.0227 105.320 6.2006  106.293 8.8449  104.380 8.6949  103.044 4.2918 102.114 4.2575 0.9308319      6.045316  
1 1 1 2   -2  10 o 362.651 15.283 1336.18 110.850 1336.18 110.850 ?       ?       362.651 15.283 ?       ?      ?              ?         
1 1 1 2   -2  11 o 210.720 6.2488 447.189 26.323  438.177 36.573  456.877 37.917  208.531 8.7692 212.909 8.9046 -4.378189      12.49761  
1 1 1 2   -2  12 f 177.961 5.2564 319.016 18.709  319.078 26.471  318.954 26.445  177.978 7.4367 177.945 7.4306 0.3359985E-01  10.51279  
1 1 1 2   -2  13 o 74.770  2.2014 56.011  3.2920  56.019  4.6497  56.003  4.6614  74.776  3.1091 74.765  3.1174 0.1105499E-01  4.402795  
1 1 1 2   -2  14 o 150.969 4.4748 229.532 13.479  239.898 19.908  220.758 18.315  154.074 6.4604 147.863 6.1933 6.211563       8.949554  
1 1 1 2   -2  15 o 59.369  1.7528 35.144  2.0731  37.288  3.1014  33.413  2.7873  60.994  2.5424 57.744  2.4135 3.249519       3.505569  
1 1 1 2   -2  16 o 46.094  1.3672 21.172  1.2549  20.184  1.6832  22.409  1.8828  44.892  1.8747 47.297  1.9905 -2.404549      2.734328  
1 1 1 2   -2  17 o 68.091  2.0135 46.266  2.7289  49.537  4.1095  43.687  3.6499  70.221  2.9261 65.960  2.7667 4.260696       4.027039  
1 1 1 2   -2  18 o 75.428  3.1751 57.271  4.7700  54.482  6.4051  60.743  7.1473  73.402  4.3630 77.454  4.6139 -4.051964      6.350118  
1 1 1 2   -2  19 o 72.313  2.6095 53.668  3.6534  56.481  4.6916  49.335  5.8234  74.864  3.1334 69.761  4.1738 5.103226       5.219067  
1 1 1 2   -2  20 o 31.013  0.9567 9.5476  0.5904  10.566  0.8913  8.7514  0.7880  32.472  1.3724 29.554  1.3332 2.918049       1.913307  
1 1 1 2   -2  21 o 15.990  0.6883 2.6314  0.2136  2.9617  0.2823  2.1893  0.3267  17.200  0.8208 14.781  1.1051 2.418738       1.376594  
1 1 1 2   -2  22 o 51.687  1.5480 26.990  1.5985  27.963  2.3290  26.124  2.1978  52.558  2.2156 50.816  2.1625 1.742664       3.096054  
1 1 1 2   -2  23 o 23.410  0.7858 5.5138  0.3671  5.8847  0.5165  5.1351  0.5220  24.211  1.0667 22.609  1.1543 1.602005       1.571684  
1 1 1 2   -2  26 o 28.474  1.0972 7.8408  0.5510  7.4010  0.6350  9.1812  1.1085  27.056  1.1736 29.891  1.8543 -2.835602      2.194424  
1 1 1 2   -2  27 o 24.381  1.0796 6.0502  0.5247  6.4696  0.7813  5.7056  0.7083  25.137  1.5541 23.625  1.4990 1.511673       2.159191  
1 1 1 2   -2  28 o 4.4419  1.0987 0.1860  0.1154  0.2020  0.1379  0.1484  0.2107  4.4434  1.3951 4.4405  1.6976 0.2977848E-02  2.197328  
1 1 1 2   -2  29 o 14.480  0.7119 2.1265  0.2057  2.0258  0.2794  2.2456  0.3039  14.111  0.9899 14.848  1.0234 -0.7370539     1.423856  
1 1 1 2   -2  30 o 4.8369  0.8807 0.1049  0.1129  -0.1484 0.1400  0.5760  0.1909  2.3780  1.1207 7.2957  1.3589 -4.917678      1.761373  
1 1 1 2   -2  31 f 5.3228  0.9705 0.3207  0.1011  0.3476  0.1233  0.2655  0.1768  5.6903  1.1232 4.9554  1.5830 0.7349191      1.940958  
1 1 1 2   -2  32 o 3.9357  1.0237 0.1280  0.1022  0.0896  0.1258  0.2029  0.1756  3.3991  1.3082 4.4724  1.5750 -1.073262      2.047476  
1 1 1 2   -1  0  o 237.932 7.0136 568.493 33.371  563.363 46.725  573.834 47.676  236.842 9.8641 239.021 9.9731 -2.179443      14.02726  
1 1 1 2   -1  1  o 331.184 14.017 1068.31 89.653  1302.96 152.644 944.745 110.772 357.278 21.362 305.090 18.154 52.18811       28.03391  
1 1 1 2   -1  3  o 365.977 10.878 1332.78 78.541  1494.54 123.964 1224.30 101.517 383.986 16.142 347.969 14.587 36.01666       21.75640  
1 1 1 2   -1  5  o 106.404 3.1391 111.822 6.6093  123.987 10.292  103.285 8.6221  111.253 4.6256 101.555 4.2450 9.697906       6.278265  
1 1 1 2   -1  6  o 92.082  2.7190 83.241  4.9307  94.661  7.8460  75.787  6.3387  97.187  4.0366 86.978  3.6438 10.20898       5.437956  
1 1 1 2   -1  7  o 114.734 4.7845 132.340 10.978  133.281 15.635  131.425 15.418  115.134 6.7901 114.334 6.7424 0.7999496      9.568983  
1 1 1 2   -1  8  o 268.987 7.9609 720.884 42.415  792.432 65.698  669.748 55.542  280.194 11.724 257.779 10.773 22.41531       15.92184  
1 1 1 2   -1  9  o 395.187 11.790 1571.57 92.498  1707.51 141.567 1470.30 122.186 409.729 17.276 380.645 16.050 29.08475       23.58064  
1 1 1 2   -1  10 o 80.091  2.8343 65.313  4.4520  71.518  5.9326  57.314  6.7358  84.531  3.5091 75.652  4.4519 8.879150       5.668633  
1 1 1 2   -1  11 o 80.795  2.3798 64.797  3.8199  60.821  5.0625  70.053  5.8209  77.945  3.2475 83.645  3.4796 -5.699921      4.759584  
1 1 1 2   -1  12 o 60.515  1.7952 34.334  2.0643  29.807  2.4929  44.211  3.6821  54.576  2.2839 66.455  2.7704 -11.87955      3.590450  
1 1 1 2   -1  13 o 51.784  1.5329 26.580  1.5761  28.961  2.4115  24.805  2.0824  53.787  2.2417 49.782  2.0915 4.005718       3.065857  
1 1 1 2   -1  14 o 67.887  2.0036 46.183  2.7203  46.514  3.8699  45.860  3.8245  68.128  2.8402 67.647  2.8268 0.4802475      4.007214  
1 1 1 2   -1  15 o 113.086 3.3474 128.759 7.5628  132.637 11.005  125.289 10.410  114.684 4.7980 111.487 4.6689 3.197311       6.694720  
1 1 1 2   -1  16 o 129.016 3.8403 168.594 9.9022  172.506 14.332  165.021 13.698  130.426 5.4942 127.605 5.3672 2.820488       7.680669  
1 1 1 2   -1  17 o 96.725  4.0934 94.849  7.8888  90.441  10.617  100.283 11.787  94.275  5.6310 99.175  5.9426 -4.900200      8.186730  
1 1 1 2   -1  18 f 43.292  1.8333 18.804  1.5869  19.323  2.2776  18.314  2.2122  43.872  2.5957 42.712  2.5897 1.159836       3.666613  
1 1 1 2   -1  19 o 45.538  1.3605 20.767  1.2378  21.585  1.8012  20.035  1.7040  46.385  1.9416 44.690  1.9064 1.694176       2.721091  
1 1 1 2   -1  20 o 18.420  0.7200 3.2127  0.2452  2.9452  0.2902  3.8816  0.4588  17.155  0.8457 19.686  1.1654 -2.531675      1.439932  
1 1 1 2   -1  21 o 36.677  1.1158 13.511  0.8183  13.863  1.1645  13.168  1.1503  37.150  1.5673 36.205  1.5886 0.9450874      2.231575  
1 1 1 2   -1  22 o 20.288  0.7285 4.1493  0.2923  4.2881  0.3895  3.9704  0.4423  20.683  0.9417 19.893  1.1117 0.7900791      1.456965  
1 1 1 2   -1  23 o 10.734  1.3278 0.0000  0.0000  ?       ?       1.1597  0.2850  ?       ?      10.734  1.3278 ?              ?         
1 1 1 2   -1  24 o 10.435  0.9559 1.2826  0.1562  1.4610  0.1834  0.8124  0.2978  12.070  0.7598 8.7994  1.7542 3.270987       1.911716  
1 1 1 2   -1  25 o 36.740  1.5670 13.717  1.1514  13.717  1.1514  ?       ?       36.740  1.5670 ?       ?      ?              ?         
1 1 1 2   -1  26 o 14.197  0.8273 2.0082  0.2286  1.9161  0.2887  2.1630  0.3743  13.783  1.0472 14.612  1.2809 -0.8297653     1.654528  
1 1 1 2   -1  27 o 14.243  1.0632 2.0533  0.3029  2.0533  0.3029  ?       ?       14.243  1.0632 ?       ?      ?              ?         
1 1 1 2   -1  28 o 7.1741  1.0536 0.5130  0.1420  0.4045  0.1755  0.7186  0.2416  6.1408  1.4502 8.2074  1.5289 -2.066583      2.107272  
1 1 1 2   -1  29 o 14.700  0.7471 2.1761  0.2178  1.9411  0.2864  2.4984  0.3354  13.779  1.0393 15.621  1.0735 -1.841939      1.494184  
1 1 1 2   -1  30 o 10.959  1.0074 1.2360  0.2208  1.2360  0.2208  ?       ?       10.959  1.0074 ?       ?      ?              ?         
1 1 1 2   -1  31 o 5.7108  0.8913 0.3518  0.1329  0.7155  0.1778  -0.1078 0.1999  8.3008  1.0711 3.1207  1.4250 5.180140       1.782663  
1 1 1 2   -1  32 o 3.2640  1.3793 0.0282  0.1550  0.0282  0.1550  ?       ?       3.2640  1.3793 ?       ?      ?              ?         
1 1 1 2   0   1  o 432.955 18.537 1920.94 159.662 2056.50 241.229 1815.27 212.991 446.031 27.042 419.880 25.363 26.15143       37.07499  
1 1 1 2   0   2  o 185.131 7.7191 344.723 28.580  346.514 40.605  342.964 40.234  185.606 10.939 184.657 10.894 0.9488068      15.43830  
1 1 1 2   0   3  o 166.267 4.9126 276.736 16.315  285.226 23.818  269.231 22.392  168.659 7.0610 163.876 6.8322 4.783295       9.825250  
1 1 1 2   0   4  o 177.466 6.4352 314.299 21.324  310.207 25.801  323.117 37.879  175.822 7.3373 179.109 10.574 -3.287628      12.87045  
1 1 1 2   0   5  o 192.124 8.0591 373.295 30.949  381.529 44.704  365.716 42.889  194.133 11.514 190.114 11.280 4.018967       16.11826  
1 1 1 2   0   6  o 222.735 9.4831 509.239 42.244  508.355 59.613  510.130 59.872  222.549 13.393 222.922 13.429 -0.3729553     18.96612  
1 1 1 2   0   7  o 133.994 3.9584 177.560 10.486  164.489 13.642  196.429 16.391  128.073 5.3260 139.915 5.8574 -11.84196      7.916727  
1 1 1 2   0   8  o 505.513 15.257 2629.17 154.238 2610.07 216.487 2648.86 219.800 503.706 21.489 507.320 21.663 -3.613922      30.51357  
1 1 1 2   0   9  o 158.606 4.6673 252.070 14.799  256.612 21.309  247.839 20.567  159.981 6.6600 157.230 6.5405 2.750946       9.334509  
1 1 1 2   0   10 o 75.493  2.2215 56.976  3.3514  58.474  4.8601  55.618  4.6275  76.437  3.1791 74.549  3.1037 1.888947       4.442954  
1 1 1 2   0   11 o 323.032 9.6834 1065.08 62.534  1085.23 90.040  1046.31 86.916  325.923 13.813 320.141 13.575 5.782440       19.36673  
1 1 1 2   0   12 o 45.209  1.3504 19.895  1.1966  23.221  1.9408  17.855  1.5199  48.173  2.0144 42.244  1.7990 5.928856       2.700752  
1 1 1 2   0   13 f 162.998 4.8396 268.380 15.772  272.581 22.637  264.416 21.987  164.225 6.8922 161.770 6.7958 2.454407       9.679106  
1 1 1 2   0   14 o 31.128  0.9755 9.6904  0.6070  10.117  0.8681  9.2820  0.8491  31.799  1.3649 30.457  1.3939 1.341314       1.950902  
1 1 1 2   0   15 o 136.189 4.0516 187.564 11.024  182.585 15.171  193.134 16.046  134.301 5.6481 138.078 5.8105 -3.776428      8.103229  
1 1 1 2   0   16 o 136.038 5.8351 190.682 15.834  183.060 21.477  199.760 23.437  133.169 8.0636 138.906 8.4363 -5.736938      11.67019  
1 1 1 2   0   17 o 120.186 5.1401 148.666 12.340  144.495 16.951  153.370 17.999  118.451 7.1551 121.921 7.3816 -3.469757      10.28020  
1 1 1 2   0   18 o 37.659  1.1476 14.207  0.8642  14.415  1.2164  13.995  1.2280  37.938  1.6031 37.379  1.6426 0.5583878      2.295248  
1 1 1 2   0   19 f 56.409  1.6810 31.779  1.8858  30.128  2.5123  33.908  2.8540  54.753  2.2942 58.065  2.4576 -3.311970      3.361991  
1 1 1 2   0   20 o 46.411  1.3949 21.539  1.2884  20.596  1.7240  22.732  1.9391  45.275  1.9039 47.547  2.0392 -2.272308      2.789815  
1 1 1 2   0   21 o 38.214  1.1657 14.578  0.8840  13.898  1.1683  15.488  1.3521  37.189  1.5708 39.239  1.7229 -2.050255      2.331480  
1 1 1 2   0   22 o 19.032  0.7706 3.7123  0.2867  4.1682  0.3839  3.1369  0.4313  20.390  0.9414 17.673  1.2202 2.716846       1.541102  
1 1 1 2   0   23 o 7.2481  1.2089 0.6734  0.1481  0.7604  0.1620  0.2290  0.3662  8.7045  0.9305 5.7917  2.2316 2.912840       2.417793  
1 1 1 2   0   24 o 9.4201  1.1978 0.9181  0.2082  0.9197  0.2559  0.9149  0.3583  9.5449  1.3406 9.2953  1.9855 0.2495718      2.395686  
1 1 1 2   0   25 o 26.479  1.2049 7.1027  0.6358  7.7427  0.9496  6.5826  0.8560  27.547  1.7236 25.411  1.6843 2.136116       2.409890  
1 1 1 2   0   26 o 35.820  1.4008 12.661  0.9044  14.724  1.7515  11.910  1.0561  37.485  2.3363 34.155  1.5460 3.329456       2.801513  
1 1 1 2   0   28 o 20.316  1.1189 0.0000  0.0000  ?       ?       4.2109  0.4546  ?       ?      20.316  1.1189 ?              ?         
1 1 1 2   0   29 o 2.9078  1.2698 -0.0192 0.1394  -0.0192 0.1394  ?       ?       2.9078  1.2698 ?       ?      ?              ?         
1 1 1 2   0   31 o 5.3173  0.9703 0.3533  0.1188  0.4778  0.1398  0.0294  0.2254  6.7910  1.0292 3.8436  1.6451 2.947322       1.940550  
1 1 1 2   0   32 f 8.9154  0.8998 0.8344  0.1593  0.7486  0.2105  0.9494  0.2437  8.3944  1.2538 9.4364  1.2910 -1.042009      1.799624  
1 1 1 2   1   0  o 485.841 14.571 2400.64 141.312 2310.91 192.702 2505.03 207.848 476.215 20.233 495.468 20.975 -19.25314      29.14291  
1 1 1 2   1   1  o 166.010 4.8900 276.176 16.234  279.557 23.189  272.927 22.734  167.005 6.9426 165.016 6.8884 1.989410       9.780064  
1 1 1 2   1   2  o 91.106  2.6757 83.061  4.8751  83.478  6.9355  82.653  6.8542  91.332  3.7969 90.880  3.7710 0.4520111      5.351330  
1 1 1 2   1   3  o 136.779 5.7124 0.0000  0.0000  ?       ?       187.445 15.627  ?       ?      136.779 5.7124 ?              ?         
1 1 1 2   1   4  o 93.896  2.7577 88.166  5.1742  90.546  7.5094  86.015  7.1394  95.100  3.9482 92.693  3.8511 2.407219       5.515367  
1 1 1 2   1   6  o 265.599 7.9300 717.432 42.115  709.766 58.845  725.481 60.301  264.176 11.138 267.022 11.291 -2.846375      15.85997  
1 1 1 2   1   7  o 273.513 8.1019 755.543 44.310  746.409 61.909  765.138 63.448  271.836 11.387 275.191 11.528 -3.355072      16.20379  
1 1 1 2   1   8  o 69.579  2.0562 48.106  2.8470  45.352  3.8019  51.621  4.2956  67.328  2.8234 71.829  2.9901 -4.501251      4.112473  
1 1 1 2   1   9  o 77.966  2.3262 60.835  3.6270  61.640  5.1224  60.025  5.1364  78.484  3.2634 77.448  3.3160 1.035728       4.652481  
1 1 1 2   1   10 o 471.027 14.371 2302.10 135.277 2252.97 186.950 2356.11 195.990 465.981 20.060 476.072 20.584 -10.09091      28.74197  
1 1 1 2   1   11 o 136.639 4.0267 187.412 11.002  185.257 15.373  189.674 15.752  135.838 5.6587 137.440 5.7303 -1.602737      8.053391  
1 1 1 2   1   12 o 166.393 4.9315 276.558 16.285  258.534 21.482  300.907 24.969  160.137 6.7075 172.649 7.2311 -12.51164      9.863024  
1 1 1 2   1   13 o 79.559  2.3501 63.359  3.7347  65.520  5.4485  61.444  5.1294  80.833  3.3702 78.284  3.2761 2.548538       4.700153  
1 1 1 2   1   14 o 110.951 3.2945 119.781 7.1157  106.925 8.9129  142.378 11.816  103.077 4.3234 118.824 4.9722 -15.74663      6.589008  
1 1 1 2   1   15 o 104.273 4.4021 109.743 9.1307  103.672 12.174  117.549 13.804  101.052 6.0238 107.493 6.4209 -6.440903      8.804214  
1 1 1 2   1   16 o 67.137  2.5541 39.933  2.8084  36.427  3.1113  55.354  6.5253  60.249  2.5820 74.024  4.4075 -13.77456      5.108160  
1 1 1 2   1   17 o 81.202  2.4144 65.622  3.8851  61.028  5.0958  72.000  6.0039  77.871  3.2720 84.534  3.5512 -6.662720      4.828760  
1 1 1 2   1   18 o 23.612  0.8668 5.6302  0.4057  6.1525  0.5565  5.0376  0.5928  24.793  1.1222 22.430  1.3214 2.362474       1.733673  
1 1 1 2   1   19 o 8.2155  2.4020 0.0000  0.0000  ?       ?       0.6908  0.4194  ?       ?      8.2155  2.4020 ?              ?         
1 1 1 2   1   20 o 18.930  0.8137 3.5471  0.2858  3.4759  0.3434  3.7080  0.5159  18.631  0.9215 19.229  1.3415 -0.5975647     1.627479  
1 1 1 2   1   21 o 12.080  1.7863 0.0000  0.0000  ?       ?       1.4699  0.4315  ?       ?      12.080  1.7863 ?              ?         
1 1 1 2   1   22 o 16.599  1.2232 2.9136  0.3869  3.5103  0.5143  2.1356  0.5873  18.680  1.3767 14.519  2.0223 4.160267       2.446465  
1 1 1 2   1   23 o 19.150  1.0684 3.5817  0.3921  3.3006  0.4814  4.1356  0.6758  18.094  1.3303 20.207  1.6721 -2.112734      2.136744  
1 1 1 2   1   24 o 16.541  0.9102 2.7431  0.3000  3.0537  0.4472  2.4891  0.4044  17.385  1.2861 15.696  1.2883 1.689439       1.820431  
1 1 1 2   1   25 o 8.6491  1.9476 0.0000  0.0000  ?       ?       0.7992  0.3288  ?       ?      8.6491  1.9476 ?              ?         
1 1 1 2   1   26 o 16.946  0.7247 2.9340  0.2388  3.0560  0.3077  2.7493  0.3786  17.416  0.8833 16.476  1.1490 0.9399757      1.449347  
1 1 1 2   1   27 o 25.922  0.8598 6.8551  0.4451  7.3419  0.6347  6.3838  0.6245  26.842  1.1822 25.002  1.2488 1.839521       1.719628  
1 1 1 2   1   28 o 11.990  0.8657 1.4553  0.2076  1.4553  0.2076  ?       ?       11.990  0.8657 ?       ?      ?              ?         
1 1 1 2   1   29 o 9.3411  1.5150 0.0000  0.0000  ?       ?       0.9256  0.2830  ?       ?      9.3411  1.5150 ?              ?         
1 1 1 2   1   30 o 6.5017  1.1061 0.4611  0.1304  0.4532  0.1525  0.4828  0.2514  6.4927  1.2194 6.5107  1.8457 -0.1806784E-01 2.212181  
1 1 1 2   1   31 o 4.6481  1.2017 0.1498  0.1631  -0.0620 0.2246  0.3860  0.2372  3.4745  1.5580 5.8216  1.8301 -2.347071      2.403475  
1 1 1 2   2   0  o 186.454 5.4804 348.493 20.428  342.350 28.373  355.103 29.434  184.755 7.6786 188.154 7.8218 -3.399506      10.96089  
1 1 1 2   2   1  o 161.105 4.7359 260.162 15.259  260.547 21.613  259.780 21.547  161.224 6.7029 160.987 6.6921 0.2368774      9.471736  
1 1 1 2   2   3  o 186.166 5.4825 347.799 20.402  354.924 29.448  341.223 28.293  187.990 7.8322 184.342 7.6740 3.648514       10.96509  
1 1 1 2   2   4  o 245.744 7.2889 610.392 35.823  606.657 50.388  614.208 50.938  244.990 10.284 246.498 10.332 -1.507553      14.57789  
1 1 1 2   2   5  o 186.706 5.5269 351.525 20.628  345.002 28.634  358.563 29.742  184.923 7.7422 188.490 7.8894 -3.567596      11.05374  
1 1 1 2   2   6  o 101.909 3.7194 100.756 6.8385  111.982 13.143  96.588  8.0080  105.620 6.2216 98.198  4.0775 7.421211       7.438718  
1 1 1 2   2   7  o 219.781 6.5107 485.477 28.614  478.147 40.009  493.153 40.939  218.088 9.1726 221.475 9.2423 -3.387039      13.02143  
1 1 1 2   2   8  o 66.712  1.9623 44.475  2.6160  43.390  3.6113  45.674  3.7948  65.856  2.7418 67.567  2.8081 -1.710838      3.924656  
1 1 1 2   2   9  o 312.866 9.2975 990.579 58.120  965.261 80.091  1018.74 84.474  308.703 12.972 317.029 13.323 -8.326263      18.59490  
1 1 1 2   2   10 o 247.703 7.3605 619.877 36.423  602.530 50.097  639.331 53.051  244.072 10.263 251.334 10.554 -7.261490      14.72100  
1 1 1 2   2   11 o 253.939 7.6084 651.649 38.447  617.216 51.373  695.490 57.968  246.492 10.421 261.386 11.089 -14.89394      15.21679  
1 1 1 2   2   12 o 139.725 4.1324 196.521 11.542  192.749 16.024  200.589 16.640  138.342 5.7914 141.109 5.8962 -2.766968      8.264714  
1 1 1 2   2   13 o 155.390 6.6063 243.147 20.260  223.641 26.221  272.048 31.916  147.966 8.8603 162.814 9.8015 -14.84743      13.21269  
1 1 1 2   2   14 o 37.801  1.6036 14.309  1.2112  14.167  1.6733  14.466  1.7556  37.605  2.2248 37.996  2.3102 -0.3914032     3.207286  
1 1 1 2   2   15 o 114.812 3.4159 132.948 7.8279  128.599 10.674  138.008 11.515  112.811 4.7307 116.813 4.9288 -4.002174      6.831745  
1 1 1 2   2   16 o 73.440  2.1780 53.986  3.1880  51.587  4.2997  56.916  4.7512  71.645  3.0007 75.235  3.1576 -3.589607      4.355945  
1 1 1 2   2   17 o 46.569  1.4029 21.713  1.3048  21.327  1.7913  22.150  1.9045  46.131  1.9415 47.008  2.0257 -0.8764343     2.805887  
1 1 1 2   2   18 o 33.104  1.0620 10.954  0.7020  11.859  1.0180  10.134  0.9693  34.405  1.4795 31.803  1.5240 2.602203       2.123990  
1 1 1 2   2   19 o 19.527  0.9855 3.8173  0.3849  3.8173  0.3849  ?       ?       19.527  0.9855 ?       ?      ?              ?         
1 1 1 2   2   20 o 29.904  1.2895 7.4624  0.5702  6.8336  0.6134  11.464  1.5474  26.109  1.1746 33.699  2.2959 -7.590586      2.578949  
1 1 1 2   2   21 o 11.902  1.6548 1.8299  0.4059  2.7842  0.5112  0.2006  0.6679  16.634  1.5366 7.1695  2.9313 9.464075       3.309644  
1 1 1 2   2   22 o 10.433  1.3661 1.0841  0.2748  0.7681  0.3577  1.5392  0.4292  8.5275  2.1070 12.338  1.7394 -3.810882      2.732205  
1 1 1 2   2   23 o 33.878  1.0705 10.955  0.6892  9.6820  0.8337  13.705  1.2250  30.981  1.3454 36.775  1.6656 -5.794006      2.141086  
1 1 1 2   2   24 o 25.769  1.1496 6.6983  0.5925  6.6983  0.5925  ?       ?       25.769  1.1496 ?       ?      ?              ?         
1 1 1 2   2   25 o 7.4377  1.1564 0.5591  0.1720  0.5591  0.1720  ?       ?       7.4377  1.1564 ?       ?      ?              ?         
1 1 1 2   2   27 o 3.0463  1.3548 -0.0570 0.1668  -0.0570 0.1668  ?       ?       3.0463  1.3548 ?       ?      ?              ?         
1 1 1 2   2   30 o 3.3430  1.5697 0.0000  0.0000  ?       ?       -0.2339 0.2696  ?       ?      3.3430  1.5697 ?              ?         
1 1 1 2   2   31 o 11.959  0.9170 1.5227  0.2178  1.5111  0.3264  1.5319  0.2925  11.874  1.3746 12.044  1.2143 -0.1705256     1.834094  
1 1 1 2   3   0  o 213.419 6.3011 457.373 26.888  464.045 38.580  451.072 37.494  214.926 8.9751 211.914 8.8466 3.011871       12.60220  
1 1 1 2   3   1  o 185.493 5.4602 345.005 20.241  337.238 27.967  353.549 29.331  183.311 7.6283 187.675 7.8143 -4.364136      10.92039  
1 1 1 2   3   2  o 139.251 4.0959 194.370 11.407  195.486 16.235  193.281 16.030  139.644 5.8128 138.857 5.7721 0.7876587      8.191822  
1 1 1 2   3   3  o 199.645 5.8911 401.347 23.522  399.316 33.088  403.421 33.444  199.139 8.3078 200.152 8.3546 -1.013138      11.78213  
1 1 1 2   3   4  o 115.444 4.8066 0.0000  0.0000  ?       ?       133.722 11.098  ?       ?      115.444 4.8066 ?              ?         
1 1 1 2   3   5  o 163.338 6.8380 0.0000  0.0000  ?       ?       268.202 22.338  ?       ?      163.338 6.8380 ?              ?         
1 1 1 2   3   6  o 308.734 12.966 0.0000  0.0000  ?       ?       964.263 80.060  ?       ?      308.734 12.966 ?              ?         
1 1 1 2   3   7  o 386.460 11.505 1516.03 88.923  1507.12 125.109 1525.14 126.413 385.325 16.234 387.595 16.307 -2.270508      23.01051  
1 1 1 2   3   8  o 85.313  3.5407 0.0000  0.0000  ?       ?       72.844  6.0414  ?       ?      85.313  3.5407 ?              ?         
1 1 1 2   3   9  o 165.703 6.9119 275.829 22.906  275.829 22.906  ?       ?       165.703 6.9119 ?       ?      ?              ?         
1 1 1 2   3   10 f 197.244 7.0534 400.281 27.324  349.499 41.001  440.856 36.649  185.530 11.050 208.958 8.7696 -23.42780      14.10676  
1 1 1 2   3   11 o 104.932 4.3917 108.544 9.0622  98.993  11.610  123.438 14.498  99.189  5.8523 110.675 6.5498 -11.48618      8.783440  
1 1 1 2   3   12 o 176.786 6.5305 315.077 21.369  308.843 25.642  329.249 38.661  174.611 7.3426 178.960 10.802 -4.348190      13.06097  
1 1 1 2   3   13 o 103.457 3.0544 107.667 6.3186  106.396 8.8269  109.004 9.0490  102.834 4.2918 104.079 4.3472 -1.244553      6.108823  
1 1 1 2   3   14 o 80.166  2.4122 64.578  3.8666  64.872  5.4149  64.272  5.5233  80.357  3.3692 79.975  3.4531 0.3816376      4.824485  
1 1 1 2   3   15 o 152.466 4.5736 237.047 13.927  229.912 19.099  245.148 20.353  150.072 6.3633 154.860 6.5713 -4.787781      9.147274  
1 1 1 2   3   16 o 77.831  2.3149 60.360  3.5746  56.488  4.7107  65.615  5.4885  74.938  3.1431 80.725  3.3995 -5.787109      4.629855  
1 1 1 2   3   17 o 36.076  1.5627 13.036  1.1275  13.036  1.1275  ?       ?       36.076  1.5627 ?       ?      ?              ?         
1 1 1 2   3   18 o 54.948  2.3765 30.018  2.5828  33.966  4.0347  27.277  3.3619  57.935  3.4821 51.961  3.2350 5.974453       4.752951  
1 1 1 2   3   19 o 20.901  1.5762 4.5518  0.6258  6.1421  0.8826  2.9440  0.8875  24.727  1.7847 17.076  2.5986 7.651197       3.152472  
1 1 1 2   3   21 o 21.637  0.8390 4.5103  0.3403  4.1866  0.4084  5.2463  0.6158  20.431  0.9994 22.843  1.3478 -2.412472      1.677921  
1 1 1 2   3   22 o 41.425  1.5711 17.754  1.2628  16.442  2.0041  18.618  1.6263  40.025  2.5035 42.825  1.8988 -2.799988      3.142154  
1 1 1 2   3   23 o 26.759  0.9375 7.2283  0.4999  8.0768  0.7178  6.4294  0.6965  28.294  1.2685 25.223  1.3807 3.070480       1.874981  
1 1 1 2   3   24 o 22.443  1.0554 5.3492  0.4382  5.8310  0.5422  4.4422  0.7439  24.041  1.1276 20.845  1.7844 3.195309       2.110858  
1 1 1 2   3   25 o 10.555  0.9225 1.1226  0.1947  1.1226  0.1947  ?       ?       10.555  0.9225 ?       ?      ?              ?         
1 1 1 2   3   26 o 12.969  0.9063 1.6991  0.2351  1.6991  0.2351  ?       ?       12.969  0.9063 ?       ?      ?              ?         
1 1 1 2   3   27 o 5.1207  2.0953 0.0000  0.0000  ?       ?       0.1329  0.3416  ?       ?      5.1207  2.0953 ?              ?         
1 1 1 2   3   28 o 5.2241  1.5021 0.2960  0.1654  0.2960  0.1654  ?       ?       5.2241  1.5021 ?       ?      ?              ?         
1 1 1 2   3   29 o 16.331  0.9675 2.7342  0.3160  2.7342  0.3160  ?       ?       16.331  0.9675 ?       ?      ?              ?         
1 1 1 2   3   30 o 4.9366  1.1727 0.2713  0.1426  0.3497  0.1644  0.0335  0.2864  5.6098  1.4539 4.2635  1.8404 1.346289       2.345384  
1 1 1 2   3   31 o 12.967  1.4566 1.8233  0.3777  1.8233  0.3777  ?       ?       12.967  1.4566 ?       ?      ?              ?         
1 1 1 2   4   0  o 37.588  1.1077 14.130  0.8327  14.228  1.1862  14.034  1.1691  37.716  1.5726 37.459  1.5605 0.2569122      2.215412  
1 1 1 2   4   1  o 117.105 3.4406 137.346 8.0551  139.822 11.590  135.034 11.203  118.123 4.9060 116.087 4.8252 2.036324       6.881281  
1 1 1 2   4   2  o 130.620 3.8422 171.199 10.037  171.038 14.182  171.359 14.208  130.559 5.4313 130.681 5.4360 -0.1221466     7.684400  
1 1 1 2   4   3  o 161.710 4.7737 263.212 15.437  266.118 22.072  260.429 21.597  162.577 6.7882 160.842 6.7138 1.735245       9.547464  
1 1 1 2   4   4  o 196.175 5.8014 387.716 22.760  384.851 31.954  390.666 32.427  195.444 8.1746 196.905 8.2341 -1.460434      11.60276  
1 1 1 2   4   5  o 76.331  2.2547 58.285  3.4411  57.429  4.7988  59.192  4.9370  75.755  3.1673 76.908  3.2097 -1.152733      4.509327  
1 1 1 2   4   6  o 126.689 4.5319 162.754 11.047  153.773 18.040  168.143 13.974  123.816 7.2849 129.561 5.3927 -5.745216      9.063725  
1 1 1 2   4   7  o 281.455 11.898 801.392 66.652  758.943 89.150  855.192 100.364 273.204 16.316 289.706 17.322 -16.50281      23.79581  
1 1 1 2   4   8  o 274.750 11.667 771.010 64.007  800.169 93.829  745.631 87.536  279.488 16.786 270.012 16.210 9.476166       23.33492  
1 1 1 2   4   9  o 78.620  3.2716 61.888  5.1443  61.888  5.1443  ?       ?       78.620  3.2716 ?       ?      ?              ?         
1 1 1 2   4   10 o 172.671 5.1550 300.556 17.799  296.359 24.867  304.965 25.487  171.443 7.2522 173.900 7.3280 -2.456604      10.30995  
1 1 1 2   4   11 o 231.743 6.9734 548.467 32.316  540.889 45.205  556.387 46.214  230.127 9.8218 233.360 9.9018 -3.233795      13.94681  
1 1 1 2   4   13 o 67.864  2.0265 46.144  2.7488  47.708  3.9740  44.709  3.8062  68.964  2.8812 66.764  2.8505 2.200432       4.052977  
1 1 1 2   4   14 o 50.090  1.4906 25.137  1.4931  24.851  2.0883  25.437  2.1355  49.799  2.0967 50.382  2.1193 -0.5828438     2.981249  
1 1 1 2   4   15 o 35.299  1.3087 12.277  0.8597  11.934  1.0335  13.046  1.5490  34.524  1.4968 36.073  2.1471 -1.548374      2.617324  
1 1 1 2   4   16 o 70.793  3.0094 50.344  4.2388  47.891  5.6612  53.474  6.3946  68.867  4.1103 72.719  4.3967 -3.852654      6.018780  
1 1 1 2   4   17 o 43.848  1.6669 19.118  1.3740  19.895  2.4163  18.746  1.6703  44.466  2.7170 43.229  1.9319 1.237411       3.333858  
1 1 1 2   4   18 o 39.014  1.6820 15.270  1.3125  15.270  1.3125  ?       ?       39.014  1.6820 ?       ?      ?              ?         
1 1 1 2   4   19 o 32.656  1.0658 10.724  0.6939  10.942  0.9502  10.474  1.0158  33.019  1.4389 32.293  1.5727 0.7256699      2.131681  
1 1 1 2   4   20 o 42.256  1.3083 17.981  1.1047  18.912  1.6013  17.136  1.5258  43.298  1.8492 41.214  1.8511 2.084053       2.616529  
1 1 1 2   4   21 o 34.551  1.1022 12.038  0.7600  12.027  1.0403  12.051  1.1128  34.544  1.5058 34.558  1.6100 -0.1432419E-01 2.204468  
1 1 1 2   4   22 o 21.434  1.3730 0.0000  0.0000  ?       ?       4.6354  0.5885  ?       ?      21.434  1.3730 ?              ?         
1 1 1 2   4   23 o 27.210  0.9557 7.4491  0.5174  8.5905  0.7610  6.4678  0.7056  29.148  1.3055 25.272  1.3960 3.876194       1.911331  
1 1 1 2   4   24 f 7.4715  3.0694 0.0000  0.0000  ?       ?       0.2757  0.7359  ?       ?      7.4715  3.0694 ?              ?         
1 1 1 2   4   25 o 17.789  0.8454 3.2192  0.2850  3.2411  0.3516  3.1773  0.4864  17.918  0.9812 17.660  1.3771 0.2578697      1.690879  
1 1 1 2   4   26 o 17.618  0.8272 3.2447  0.2816  3.5506  0.3659  2.8004  0.4410  18.714  0.9777 16.522  1.3345 2.191601       1.654374  
1 1 1 2   4   27 o 7.0917  1.3186 0.5334  0.1800  0.5334  0.1800  ?       ?       7.0917  1.3186 ?       ?      ?              ?         
1 1 1 2   4   28 o 7.3628  2.1297 0.0000  0.0000  ?       ?       0.6305  0.3314  ?       ?      7.3628  2.1297 ?              ?         
1 1 1 2   4   31 o 4.4628  1.4075 0.0031  0.2534  -0.0003 0.3329  0.0079  0.3909  4.3084  1.9152 4.6171  2.0632 -0.3086405     2.815046  
1 1 1 2   5   0  o 149.179 6.2427 224.569 18.619  220.979 25.914  228.401 26.769  147.958 8.7572 150.400 8.8993 -2.441391      12.48546  
1 1 1 2   5   1  o 232.252 9.9155 554.738 46.058  556.278 65.285  553.213 64.987  232.566 14.036 231.937 14.010 0.6297455      19.83105  
1 1 1 2   5   2  o 224.443 9.5575 514.234 42.755  491.090 57.669  542.482 63.712  219.000 13.166 229.885 13.857 -10.88487      19.11493  
1 1 1 2   5   3  o 83.983  3.4898 70.698  5.8617  70.795  8.2938  70.602  8.2857  84.040  4.9344 83.925  4.9363 0.1150818      6.979650  
1 1 1 2   5   4  o 294.340 10.777 874.617 59.238  864.842 71.758  895.531 104.963 292.584 12.263 296.096 17.724 -3.511871      21.55301  
1 1 1 2   5   5  o 116.121 3.4098 135.021 7.9190  135.234 11.217  134.810 11.181  116.212 4.8261 116.030 4.8183 0.1821671      6.819592  
1 1 1 2   5   6  o 227.028 6.7154 517.996 30.478  508.145 42.349  528.580 43.899  224.800 9.4192 229.255 9.5743 -4.454727      13.43089  
1 1 1 2   5   7  o 125.331 3.7018 156.477 9.2316  166.552 13.924  148.574 12.332  128.900 5.4011 121.762 5.0638 7.137909       7.403619  
1 1 1 2   5   8  f 104.990 3.0953 110.459 6.4993  110.899 9.2460  110.029 9.1377  105.196 4.3946 104.784 4.3603 0.4116440      6.190690  
1 1 1 2   5   9  o 104.157 3.0670 108.782 6.3890  108.857 9.0415  108.707 9.0292  104.193 4.3388 104.121 4.3359 0.7192993E-01  6.133973  
1 1 1 2   5   10 o 136.963 4.0497 188.605 11.082  193.923 16.119  183.840 15.260  138.778 5.8076 135.147 5.6455 3.630722       8.099360  
1 1 1 2   5   11 o 113.265 3.3586 128.952 7.6048  131.630 10.958  126.464 10.563  114.394 4.7895 112.137 4.7097 2.256432       6.717226  
1 1 1 2   5   12 o 63.470  1.8771 40.374  2.3823  39.881  3.3278  40.892  3.4118  63.074  2.6381 63.866  2.6711 -0.7927170     3.754187  
1 1 1 2   5   13 o 45.156  1.9264 18.605  1.6094  25.494  3.0617  15.974  1.8919  50.392  3.0379 39.920  2.3696 10.47228       3.852826  
1 1 1 2   5   14 o 17.884  1.1414 3.2720  0.3766  3.0198  0.6653  3.3909  0.4569  17.361  1.9160 18.407  1.2411 -1.046188      2.282845  
1 1 1 2   5   15 o 70.692  2.0969 50.195  2.9627  49.146  4.1002  51.342  4.2856  69.924  2.9319 71.461  2.9986 -1.537041      4.193747  
1 1 1 2   5   16 o 62.237  1.8466 38.856  2.2958  37.743  3.1547  40.108  3.3472  61.296  2.5734 63.178  2.6490 -1.882042      3.693177  
1 1 1 2   5   17 o 30.335  1.3623 9.2193  0.8265  9.2193  0.8265  ?       ?       30.335  1.3623 ?       ?      ?              ?         
1 1 1 2   5   18 o 61.686  1.8605 38.390  2.2921  37.614  3.1464  39.267  3.3458  61.035  2.5776 62.337  2.6836 -1.301800      3.720995  
1 1 1 2   5   20 o 24.115  1.1587 5.8384  0.5588  5.8384  0.5588  ?       ?       24.115  1.1587 ?       ?      ?              ?         
1 1 1 2   5   21 o 12.091  1.1910 1.6652  0.2195  1.7948  0.2503  1.2328  0.4571  13.373  0.9357 10.810  2.1906 2.562929       2.382091  
1 1 1 2   5   22 o 19.975  0.9024 3.8833  0.3359  3.6541  0.4018  4.4153  0.6121  19.059  1.0542 20.892  1.4649 -1.833469      1.804729  
1 1 1 2   5   23 o 6.3862  1.3920 0.3857  0.1567  0.3776  0.1702  0.4306  0.4019  5.9840  1.4379 6.7884  2.3839 -0.8043942     2.783981  
1 1 1 2   5   24 o 14.977  0.9857 2.4998  0.2659  3.0043  0.3358  1.6519  0.4353  17.262  0.9726 12.692  1.7149 4.570536       1.971492  
1 1 1 2   5   26 o 21.365  0.9379 4.6654  0.3995  4.2622  0.5415  5.1470  0.5918  20.356  1.3301 22.373  1.3227 -2.016581      1.875813  
1 1 1 2   5   27 o 11.839  1.1109 0.7437  0.1775  0.5046  0.1865  3.0367  0.5777  6.8289  1.4135 16.848  1.7143 -10.01945      2.221885  
1 1 1 2   5   28 o 7.4958  1.3100 0.7582  0.1856  0.8721  0.2051  0.2432  0.4361  9.1860  1.1163 5.8055  2.3704 3.380473       2.620053  
1 1 1 2   5   29 o 4.3281  1.5989 0.1731  0.1829  0.1731  0.1829  ?       ?       4.3281  1.5989 ?       ?      ?              ?         
1 1 1 2   5   30 o 6.8252  1.1193 0.7121  0.1730  0.9106  0.1908  -0.2058 0.4103  9.3565  1.0198 4.2938  1.9927 5.062721       2.238536  
1 1 1 2   5   31 o 2.8094  1.4156 -1.0036 0.3635  -1.0036 0.3635  ?       ?       2.8094  1.4156 ?       ?      ?              ?         
1 1 1 2   6   0  o 43.202  1.2763 18.672  1.1027  18.687  1.5683  18.657  1.5507  43.220  1.8143 43.185  1.7955 0.3499222E-01  2.552527  
1 1 1 2   6   1  o 151.169 4.4660 229.412 13.501  230.841 19.270  228.034 18.920  151.627 6.3545 150.710 6.2768 0.9172211      8.931909  
1 1 1 2   6   2  o 205.831 6.1087 426.070 25.147  422.255 35.487  429.919 35.639  204.902 8.6595 206.759 8.6186 -1.856735      12.21747  
1 1 1 2   6   3  o 135.080 3.9798 182.750 10.748  185.443 15.447  180.223 14.964  136.042 5.6774 134.118 5.5788 1.924149       7.959675  
1 1 1 2   6   4  o 370.940 11.025 1395.09 81.791  1395.73 115.738 1394.45 115.604 371.023 15.597 370.856 15.586 0.1672058      22.04982  
1 1 1 2   6   5  o 241.797 7.1378 588.432 34.516  583.848 48.468  593.148 49.164  240.847 10.062 242.747 10.127 -1.900589      14.27560  
1 1 1 2   6   6  o 156.966 4.6212 247.241 14.506  245.389 20.366  249.148 20.667  156.371 6.5121 157.560 6.5584 -1.189392      9.242300  
1 1 1 2   6   7  o 258.772 7.6910 678.274 39.800  683.631 56.745  673.088 55.839  259.764 10.922 257.781 10.831 1.982941       15.38190  
1 1 1 2   6   8  o 199.209 5.9010 400.614 23.506  405.398 33.632  396.046 32.867  200.360 8.3929 198.057 8.2973 2.302536       11.80199  
1 1 1 2   6   9  o 117.646 4.2391 140.587 9.5372  143.673 11.936  135.137 15.861  119.573 4.9910 115.719 6.8534 3.854172       8.478188  
1 1 1 2   6   10 o 56.202  2.3677 30.689  2.6008  27.366  3.2820  36.297  4.2639  52.249  3.1407 60.154  3.5441 -7.905060      4.735468  
1 1 1 2   6   11 o 94.829  3.9866 89.737  7.4847  98.751  11.618  83.341  9.7863  98.805  5.8791 90.853  5.3858 7.952522       7.973135  
1 1 1 2   6   12 o 130.960 3.9009 173.227 10.198  179.502 14.980  167.806 13.922  133.135 5.6260 128.786 5.4052 4.348495       7.801790  
1 1 1 2   6   13 o 54.481  1.6184 29.760  1.7634  29.733  2.5013  29.787  2.4863  54.456  2.2967 54.506  2.2808 -0.5009460E-01 3.236749  
1 1 1 2   6   14 o 71.025  2.1033 50.704  2.9877  50.397  4.2078  51.016  4.2428  70.809  2.9712 71.242  2.9778 -0.4325485     4.206559  
1 1 1 2   6   16 o 73.849  2.1955 55.003  3.2424  54.422  4.5474  55.604  4.6243  73.455  3.0954 74.244  3.1143 -0.7895203     4.390916  
1 1 1 2   6   17 o 91.410  2.7371 84.994  5.0012  83.286  6.9342  86.845  7.2201  90.469  3.8323 92.350  3.9091 -1.880798      5.474273  
1 1 1 2   6   18 o 17.234  1.0518 2.9761  0.3625  2.9761  0.3625  ?       ?       17.234  1.0518 ?       ?      ?              ?         
1 1 1 2   6   19 o 24.143  0.9257 5.6846  0.4309  5.2560  0.5335  6.4884  0.7307  22.884  1.1657 25.402  1.4382 -2.517790      1.851346  
1 1 1 2   6   20 o 31.026  1.0573 9.6397  0.6467  9.3423  0.8404  10.071  1.0127  30.461  1.3794 31.590  1.6028 -1.128656      2.114685  
1 1 1 2   6   21 o 4.1308  1.9393 0.0000  0.0000  ?       ?       -0.4264 0.4107  ?       ?      4.1308  1.9393 ?              ?         
1 1 1 2   6   22 o 20.540  0.9043 4.1837  0.3518  4.0227  0.4294  4.5128  0.6138  19.981  1.0745 21.098  1.4547 -1.116463      1.808516  
1 1 1 2   6   23 o 16.904  1.1469 2.8875  0.3877  2.8875  0.3877  ?       ?       16.904  1.1469 ?       ?      ?              ?         
1 1 1 2   6   24 o 19.786  1.0974 4.0592  0.4271  4.7947  0.5969  3.2876  0.6114  21.695  1.3757 17.876  1.7101 3.819403       2.194773  
1 1 1 2   6   25 o 23.194  1.0864 5.5109  0.4756  5.4063  0.5813  5.7225  0.8270  22.988  1.2644 23.401  1.7670 -0.4127388     2.172754  
1 1 1 2   6   26 o 5.8775  2.3184 0.0000  0.0000  ?       ?       0.2579  0.4009  ?       ?      5.8775  2.3184 ?              ?         
1 1 1 2   6   27 o 9.8780  1.0108 1.0033  0.1997  1.0033  0.1997  ?       ?       9.8780  1.0108 ?       ?      ?              ?         
1 1 1 2   6   28 o 13.528  0.9181 1.9862  0.2242  2.0809  0.2697  1.7741  0.4036  14.226  0.9478 12.831  1.5726 1.395544       1.836125  
1 1 1 2   6   29 o 2.8221  1.4200 0.0000  0.0000  ?       ?       -0.9531 0.3544  ?       ?      2.8221  1.4200 ?              ?         
1 1 1 2   6   30 o 6.1188  1.2935 0.4519  0.1560  0.4715  0.1749  0.3758  0.3448  6.4712  1.3910 5.7664  2.1812 0.7048640      2.586959  
1 1 1 2   6   31 o 5.3412  1.5341 0.0333  0.3082  -0.5764 0.4301  0.6769  0.4419  3.6523  1.7836 7.0301  2.4965 -3.377815      3.068153  
1 1 1 2   7   0  o 194.159 8.0925 0.0000  0.0000  ?       ?       378.675 31.425  ?       ?      194.159 8.0925 ?              ?         
1 1 1 2   7   1  o 446.262 13.399 2033.59 119.501 2079.71 173.082 1991.59 165.195 450.969 19.190 441.555 18.706 9.414124       26.79873  
1 1 1 2   7   2  o 40.886  1.2378 16.688  1.0111  16.000  1.3928  17.456  1.4703  39.997  1.7411 41.776  1.7597 -1.779602      2.475518  
1 1 1 2   7   3  o 53.132  1.5636 28.222  1.6608  28.747  2.3932  27.733  2.3067  53.609  2.2321 52.655  2.1904 0.9539452      3.127285  
1 1 1 2   7   4  o 169.473 7.0795 288.974 23.979  282.698 33.167  295.848 34.708  167.561 9.8970 171.386 10.126 -3.825668      14.15905  
1 1 1 2   7   5  o 277.694 11.818 781.263 65.016  726.510 85.197  857.613 100.606 266.475 15.986 288.914 17.411 -22.43924      23.63668  
1 1 1 2   7   6  o 90.759  3.7812 81.794  6.8087  76.378  8.9715  89.150  10.456  87.264  5.1404 94.255  5.5466 -6.990807      7.562335  
1 1 1 2   7   7  o 148.703 6.2366 222.871 18.502  214.121 25.123  233.242 27.350  145.559 8.6300 151.848 9.0057 -6.289276      12.47315  
1 1 1 2   7   8  o 116.998 3.4548 137.481 8.0823  139.247 11.581  135.804 11.285  117.727 4.9185 116.269 4.8530 1.457314       6.909677  
1 1 1 2   7   9  o 66.371  1.9757 44.133  2.6225  44.265  3.7302  44.003  3.6877  66.469  2.8060 66.273  2.7822 0.1960983      3.951476  
1 1 1 2   7   10 o 89.495  2.6452 80.422  4.7329  81.616  6.8026  79.301  6.5892  90.136  3.7735 88.855  3.7079 1.280708       5.290336  
1 1 1 2   7   11 o 150.596 4.4940 229.633 13.501  240.005 19.961  220.885 18.331  153.669 6.4948 147.522 6.2130 6.147232       8.987923  
1 1 1 2   7   12 o 91.320  2.7086 83.622  4.9293  88.142  7.3540  79.934  6.6423  93.534  3.9312 89.106  3.7272 4.428047       5.417228  
1 1 1 2   7   13 o 44.045  1.3229 19.318  1.1590  20.544  1.7514  18.362  1.5459  45.278  1.9341 42.812  1.8054 2.466221       2.645785  
1 1 1 2   7   14 o 31.698  0.9939 10.062  0.6299  9.9332  0.8991  10.186  0.8826  31.498  1.4272 31.898  1.3835 -0.3992939     1.987748  
1 1 1 2   7   15 o 121.745 3.6555 151.288 8.8939  147.779 12.290  155.146 12.887  120.295 5.1082 123.195 5.2304 -2.900146      7.311051  
1 1 1 2   7   16 o 69.084  2.0631 48.146  2.8494  47.494  3.9635  48.843  4.0993  68.607  2.8886 69.562  2.9465 -0.9546356     4.126265  
1 1 1 2   7   17 o 49.626  1.4909 24.685  1.4745  23.424  1.9861  26.234  2.2009  48.229  2.0590 51.022  2.1568 -2.793266      2.981801  
1 1 1 2   7   19 o 16.233  0.9542 0.0000  0.0000  ?       ?       2.6428  0.3098  ?       ?      16.233  0.9542 ?              ?         
1 1 1 2   7   20 f 18.668  0.9424 3.5348  0.3491  3.7419  0.4743  3.2900  0.5157  19.279  1.2301 18.057  1.4280 1.222511       1.884729  
1 1 1 2   7   21 o 20.231  1.7204 0.0000  0.0000  ?       ?       4.1638  0.6961  ?       ?      20.231  1.7204 ?              ?         
1 1 1 2   7   22 o 17.203  1.0076 2.7960  0.2948  2.6263  0.3333  3.4062  0.6321  16.144  1.0323 18.261  1.7308 -2.116789      2.015251  
1 1 1 2   7   23 o 25.558  1.1339 6.4234  0.5173  6.1228  0.6015  7.2764  1.0133  24.577  1.2238 26.538  1.9092 -1.960739      2.267738  
1 1 1 2   7   24 o 21.826  0.9198 4.8687  0.3890  4.8882  0.4936  4.8369  0.6321  21.940  1.1248 21.713  1.4557 0.2269840      1.839630  
1 1 1 2   7   26 o 7.5602  2.2856 0.0000  0.0000  ?       ?       0.6598  0.3748  ?       ?      7.5602  2.2856 ?              ?         
1 1 1 2   7   27 o 3.7041  1.2112 -0.1488 0.1576  -0.1849 0.1741  0.0153  0.3716  2.6435  1.2469 4.7647  2.0769 -2.121133      2.422440  
1 1 1 2   7   28 f 8.7718  1.7200 0.9106  0.1941  0.9136  0.1999  0.8608  0.8108  9.3811  1.0653 8.1625  3.2709 1.218620       3.439997  
1 1 1 2   7   29 o 10.705  1.7960 1.3235  0.2255  1.2976  0.2343  1.6483  0.8302  11.156  1.0501 10.254  3.4350 0.9025593      3.591944  
1 1 1 2   7   30 f 4.2207  1.2985 0.0923  0.1695  0.1881  0.1731  -2.1097 0.8302  4.3347  1.5602 4.1067  2.0761 0.2279592      2.597023  
1 1 1 2   8   0  o 401.429 11.968 1637.77 96.073  1622.09 134.597 1654.05 137.174 399.501 16.846 403.357 17.004 -3.855499      23.93564  
1 1 1 2   8   1  o 16.485  0.5570 2.6507  0.1802  3.0611  0.2907  2.3944  0.2297  17.496  0.8308 15.474  0.7423 2.021928       1.114082  
1 1 1 2   8   2  o 105.821 3.1075 112.128 6.5766  112.425 9.3303  111.834 9.2716  105.961 4.4027 105.682 4.3865 0.2786484      6.214944  
1 1 1 2   8   3  o 393.220 11.793 1581.63 92.741  1577.19 130.791 1586.12 131.524 392.677 16.654 393.763 16.701 -1.086029      23.58532  
1 1 1 2   8   4  o 164.623 6.8608 0.0000  0.0000  ?       ?       272.307 22.589  ?       ?      164.623 6.8608 ?              ?         
1 1 1 2   8   5  o 115.210 4.8014 0.0000  0.0000  ?       ?       133.105 11.063  ?       ?      115.210 4.8014 ?              ?         
1 1 1 2   8   6  o 208.919 6.2015 441.593 25.912  440.086 36.517  443.122 36.775  208.565 8.7543 209.274 8.7862 -0.7093506     12.40306  
1 1 1 2   8   7  o 144.055 4.2608 208.942 12.271  212.503 17.654  205.614 17.069  145.232 6.0778 142.877 5.9732 2.355103       8.521662  
1 1 1 2   8   8  f 113.604 4.7430 129.771 10.776  129.771 10.776  ?       ?       113.604 4.7430 ?       ?      ?              ?         
1 1 1 2   8   9  o 81.503  2.4115 66.673  3.9306  66.451  5.5266  66.901  5.5914  81.367  3.3961 81.640  3.4245 -0.2728958     4.822915  
1 1 1 2   8   10 o 106.705 3.1667 114.225 6.7353  120.750 10.036  108.877 9.0855  109.445 4.5848 103.964 4.3695 5.481636       6.333499  
1 1 1 2   8   11 o 145.080 4.3483 213.792 12.592  221.632 18.514  207.045 17.177  147.495 6.2761 142.664 6.0201 4.831253       8.696617  
1 1 1 2   8   12 o 78.470  2.3305 61.609  3.6409  65.310  5.4700  58.666  4.8787  80.560  3.3949 76.380  3.1937 4.179878       4.661032  
1 1 1 2   8   13 o 133.770 4.0020 182.186 10.701  185.999 15.457  178.676 14.828  135.087 5.7213 132.454 5.5974 2.632324       8.004017  
1 1 1 2   8   14 o 71.393  2.1203 51.299  3.0269  51.875  4.3318  50.749  4.2314  71.782  3.0173 71.004  2.9797 0.7780228      4.240622  
1 1 1 2   8   15 o 75.064  2.2388 56.922  3.3611  57.061  4.7704  56.785  4.7364  75.153  3.1738 74.975  3.1586 0.1781616      4.477691  
1 1 1 2   8   16 o 51.782  1.5541 26.961  1.6079  26.087  2.2137  27.936  2.3393  50.899  2.1746 52.664  2.2209 -1.765503      3.108291  
1 1 1 2   8   17 o 47.069  2.0084 22.499  1.8895  23.211  2.7334  21.848  2.6148  47.776  2.8606 46.362  2.8200 1.413567       4.016897  
1 1 1 2   8   18 o 32.354  1.4110 10.577  0.9108  10.432  1.2416  10.746  1.3401  32.125  1.9325 32.583  2.0564 -0.4578362     2.821954  
1 1 1 2   8   19 o 10.651  0.7126 1.0401  0.1450  0.7960  0.1767  1.5434  0.2537  8.9044  0.9921 12.398  1.0231 -3.493598      1.425169  
1 1 1 2   8   20 o 24.071  0.8330 5.8348  0.4009  5.6743  0.5662  5.9962  0.5678  23.737  1.1926 24.406  1.1632 -0.6682053     1.665945  
1 1 1 2   8   21 o 17.163  0.9203 3.0426  0.2985  3.1914  0.3716  2.7722  0.5010  17.800  1.0438 16.525  1.5160 1.275463       1.840609  
1 1 1 2   8   22 o 40.198  1.3152 16.542  1.0554  17.939  1.5438  15.316  1.4460  41.794  1.8470 38.602  1.8730 3.191742       2.630467  
1 1 1 2   8   23 o 20.259  1.0179 4.3825  0.3928  5.1711  0.5175  3.3098  0.6035  22.587  1.1455 17.931  1.6830 4.655704       2.035822  
1 1 1 2   8   24 o 8.7603  1.1194 0.7821  0.1961  0.7821  0.1961  ?       ?       8.7603  1.1194 ?       ?      ?              ?         
1 1 1 2   8   25 o 11.479  1.7542 0.4626  0.1822  0.3653  0.1850  3.5232  1.0375  5.8143  1.5589 17.145  3.1430 -11.33038      3.508384  
1 1 1 2   8   26 o 9.8584  2.0291 1.3513  0.5297  2.0371  0.6576  0.0840  0.8939  12.894  2.6410 6.8223  3.0813 6.072141       4.058201  
1 1 1 2   8   27 o 8.1894  1.7293 0.5136  0.3228  1.6725  0.6173  0.0772  0.3788  11.447  2.7306 4.9321  2.1225 6.514565       3.458508  
1 1 1 2   8   28 o 4.8484  1.6035 -0.3359 0.3193  0.2301  0.6493  -0.5164 0.3667  6.2361  2.7315 3.4607  1.6804 2.775469       3.206971  
1 1 1 2   8   30 o 4.1498  1.2588 -0.2880 0.1667  -0.4779 0.1861  0.4798  0.3742  2.1029  1.0514 6.1966  2.2875 -4.093720      2.517568  
1 1 1 2   9   1  o 60.211  1.7798 36.271  2.1432  35.890  3.0160  36.659  3.0462  59.892  2.5179 60.530  2.5163 -0.6377678     3.559695  
1 1 1 2   9   2  o 401.691 12.129 1661.67 97.436  1669.20 138.425 1654.29 137.173 402.565 17.193 400.817 17.112 1.747498       24.25709  
1 1 1 2   9   3  o 128.032 3.7717 164.460 9.6577  163.845 13.612  165.084 13.704  127.792 5.3260 128.273 5.3418 -0.4808807     7.543309  
1 1 1 2   9   4  o 227.523 6.7542 523.640 30.713  536.489 44.448  511.899 42.489  230.161 9.6559 224.885 9.4468 5.275970       13.50841  
1 1 1 2   9   5  o 149.832 5.3868 229.991 15.624  212.911 24.970  240.982 20.030  144.987 8.6111 154.676 6.4747 -9.688446      10.77370  
1 1 1 2   9   6  o 152.910 4.5258 235.869 13.839  238.005 19.756  233.812 19.392  153.582 6.4316 152.237 6.3692 1.345612       9.051616  
1 1 1 2   9   7  o 89.468  2.6443 80.303  4.7303  79.189  6.5939  81.483  6.7896  88.832  3.7115 90.105  3.7676 -1.272682      5.288668  
1 1 1 2   9   8  o 106.519 3.8442 115.913 7.8800  119.788 9.9748  109.481 12.852  109.067 4.5728 103.971 6.1806 5.096313       7.688348  
1 1 1 2   9   9  o 131.792 3.9181 174.848 10.284  185.418 15.420  166.379 13.802  135.316 5.6976 128.268 5.3800 7.048553       7.836260  
1 1 1 2   9   10 o 83.847  2.4988 70.679  4.1870  71.780  6.0615  69.674  5.7904  84.464  3.5882 83.231  3.4785 1.232704       4.997516  
1 1 1 2   9   11 o 40.196  1.2162 16.052  0.9705  17.231  1.4833  15.169  1.2833  41.474  1.7883 38.919  1.6487 2.554916       2.432299  
1 1 1 2   9   12 o 105.427 3.1352 112.414 6.6091  113.827 9.4703  111.072 9.2277  106.064 4.4644 104.790 4.4029 1.274506       6.270312  
1 1 1 2   9   13 f 59.350  1.7665 35.367  2.0961  35.826  3.0116  34.935  2.9191  59.721  2.5214 58.979  2.4747 0.7417107      3.532903  
1 1 1 2   9   14 o 103.035 4.4454 110.035 9.1434  106.334 12.481  114.322 13.433  101.244 6.1638 104.826 6.4073 -3.581573      8.890757  
1 1 1 2   9   15 o 77.300  3.3083 61.475  5.1134  62.356  7.3264  60.638  7.1400  77.827  4.7069 76.773  4.6501 1.053505       6.616503  
1 1 1 2   9   17 o 47.005  1.4220 22.336  1.3364  22.473  1.9162  22.207  1.8648  47.140  2.0324 46.870  1.9893 0.2695045      2.843959  
1 1 1 2   9   18 o 35.883  1.1119 12.990  0.7979  12.702  1.1204  13.286  1.1365  35.479  1.5790 36.288  1.5660 -0.8092346     2.223865  
1 1 1 2   9   19 o 28.669  0.9368 8.2423  0.5343  8.7187  0.8061  7.8690  0.7136  29.395  1.3711 27.943  1.2768 1.452637       1.873560  
1 1 1 2   9   20 o 20.600  1.1274 4.2785  0.4645  4.2785  0.4645  ?       ?       20.600  1.1274 ?       ?      ?              ?         
1 1 1 2   9   21 o 22.165  1.1981 4.9694  0.5311  4.9694  0.5311  ?       ?       22.165  1.1981 ?       ?      ?              ?         
1 1 1 2   9   22 o 31.000  1.7685 9.8895  1.0602  9.0602  1.3183  11.408  1.7838  29.390  2.2428 32.610  2.7350 -3.220409      3.536990  
1 1 1 2   9   23 o 14.932  2.4295 2.4058  0.7255  2.4058  0.7255  ?       ?       14.932  2.4295 ?       ?      ?              ?         
1 1 1 2   9   24 o 5.4487  2.5262 -0.4067 0.6574  -0.4067 0.6574  ?       ?       5.4487  2.5262 ?       ?      ?              ?         
1 1 1 2   9   26 o 12.093  1.0782 1.5089  0.2608  1.5089  0.2608  ?       ?       12.093  1.0782 ?       ?      ?              ?         
1 1 1 2   9   27 o 3.3179  1.6342 0.0000  0.0000  ?       ?       -0.6689 0.3772  ?       ?      3.3179  1.6342 ?              ?         
1 1 1 2   9   28 o 5.6829  1.3416 0.3613  0.1627  0.3732  0.1835  0.3175  0.3521  5.7376  1.5585 5.6282  2.1841 0.1094694      2.683152  
1 1 1 2   9   29 o 3.1088  1.0350 -0.2044 0.1680  -0.0240 0.1871  -0.9550 0.3817  3.2669  1.4460 2.9506  1.4811 0.3163266      2.069946  
1 1 1 2   10  0  o 200.099 5.9255 403.526 23.713  401.198 33.354  405.905 33.720  199.520 8.3584 200.679 8.4014 -1.158920      11.85101  
1 1 1 2   10  1  o 178.555 5.2726 320.946 18.827  323.506 26.841  318.466 26.416  179.251 7.4870 177.859 7.4260 1.391937       10.54520  
1 1 1 2   10  2  o 111.804 3.2910 125.027 7.3426  130.383 10.828  120.467 9.9908  114.007 4.7486 109.600 4.5578 4.407555       6.582047  
1 1 1 2   10  3  f 215.021 6.3971 468.579 27.508  465.144 38.594  472.126 39.217  214.232 9.0075 215.809 9.0861 -1.576645      12.79420  
1 1 1 2   10  4  f 106.360 3.1362 113.569 6.6711  112.812 9.3768  114.346 9.4930  106.003 4.4229 106.718 4.4477 -0.7155914     6.272476  
1 1 1 2   10  5  f 145.571 4.3104 213.722 12.547  216.301 17.966  211.266 17.530  146.420 6.1349 144.722 6.0564 1.698013       8.620769  
1 1 1 2   10  6  o 101.334 2.9888 103.169 6.0557  104.571 8.6844  101.841 8.4487  102.000 4.2570 100.667 4.1963 1.332924       5.977583  
1 1 1 2   10  7  o 68.272  2.0161 46.614  2.7468  44.882  3.7386  48.645  4.0490  66.902  2.7941 69.642  2.9070 -2.740150      4.032102  
1 1 1 2   10  8  o 116.653 3.4568 136.600 8.0275  145.421 12.071  129.607 10.749  119.977 5.0307 113.330 4.7422 6.647163       6.913521  
1 1 1 2   10  9  o 115.827 3.4427 134.837 7.9338  144.076 11.977  127.613 10.591  119.298 5.0198 112.356 4.7130 6.941483       6.885495  
1 1 1 2   10  10 o 69.114  2.8977 47.837  3.9816  51.537  6.0412  44.994  5.2941  71.438  4.2283 66.789  3.9633 4.649078       5.795343  
1 1 1 2   10  11 o 119.799 5.1272 147.857 12.276  151.353 17.757  144.657 16.991  121.115 7.3308 118.484 7.1701 2.630348       10.25431  
1 1 1 2   10  12 o 65.705  2.3985 43.383  2.9623  43.124  3.6131  43.913  5.1739  65.496  2.7582 65.915  3.9247 -0.4189148     4.796993  
1 1 1 2   10  13 o 53.557  1.6024 28.813  1.7155  29.210  2.4714  28.445  2.3833  53.909  2.2922 53.204  2.2398 0.7045097      3.204795  
1 1 1 2   10  14 o 88.818  2.6607 80.259  4.7240  81.680  6.8087  78.940  6.5598  89.559  3.8012 88.076  3.7239 1.482933       5.321386  
1 1 1 2   10  15 o 68.336  2.0507 47.202  2.7929  44.955  3.7642  49.954  4.1657  66.560  2.8277 70.111  2.9708 -3.550415      4.101400  
1 1 1 2   10  16 o 31.797  1.3890 0.0000  0.0000  ?       ?       10.162  0.8833  ?       ?      31.797  1.3890 ?              ?         
1 1 1 2   10  17 o 38.365  1.1841 14.850  0.9078  15.077  1.3161  14.645  1.2537  38.638  1.7032 38.093  1.6456 0.5447578      2.368288  
1 1 1 2   10  18 o 35.553  1.3278 13.022  0.9274  14.014  1.2332  11.731  1.4070  37.196  1.6577 33.910  2.0747 3.286449       2.655624  
1 1 1 2   10  19 o 19.932  1.4038 4.2614  0.4939  3.6370  0.9141  4.5188  0.5869  18.731  2.4400 21.132  1.3887 -2.401560      2.807551  
1 1 1 2   10  20 o 13.939  3.0749 2.1485  0.8342  2.1485  0.8342  ?       ?       13.939  3.0749 ?       ?      ?              ?         
1 1 1 2   10  21 o 24.437  0.8639 6.0447  0.4215  5.5627  0.5853  6.5638  0.6074  23.419  1.2497 25.455  1.1931 -2.036095      1.727758  
1 1 1 2   10  22 o 28.364  1.9712 0.0000  0.0000  ?       ?       8.4228  1.1182  ?       ?      28.364  1.9712 ?              ?         
1 1 1 2   10  24 o 12.138  1.1763 1.7088  0.2248  1.8316  0.2595  1.3393  0.4500  13.393  0.9687 10.882  2.1440 2.511164       2.352650  
1 1 1 2   10  25 o 10.588  1.3055 1.4630  0.2261  1.7353  0.2689  0.8066  0.4175  12.978  1.0362 8.1983  2.3965 4.779523       2.610959  
1 1 1 2   10  26 o 3.8326  1.2208 -0.0332 0.1745  0.0298  0.1957  -0.2774 0.3856  3.6260  1.5419 4.0392  1.8932 -0.4131932     2.441633  
1 1 1 2   10  27 o 2.9818  1.4909 0.0000  0.0000  ?       ?       -0.9491 0.3792  ?       ?      2.9818  1.4909 ?              ?         
1 1 1 2   10  29 o 12.038  1.1334 1.5470  0.2729  1.5470  0.2729  ?       ?       12.038  1.1334 ?       ?      ?              ?         
1 1 1 2   11  0  o 78.134  2.3213 60.932  3.6188  58.073  4.9157  64.313  5.3471  76.143  3.2279 80.124  3.3368 -3.981819      4.642589  
1 1 1 2   11  1  o 24.370  0.7849 5.9263  0.3801  6.0602  0.5739  5.8215  0.5074  24.615  1.1657 24.125  1.0515 0.4890881      1.569896  
1 1 1 2   11  2  o 120.116 3.5427 145.023 8.5101  144.043 11.951  146.031 12.121  119.706 4.9920 120.525 5.0282 -0.8185883     7.085376  
1 1 1 2   11  3  o 88.660  2.6124 78.780  4.6287  76.986  6.3973  80.752  6.7057  87.605  3.6512 89.715  3.7372 -2.110313      5.224771  
1 1 1 2   11  4  o 181.205 5.4027 333.202 19.569  326.718 27.134  340.229 28.249  179.397 7.5625 183.012 7.7178 -3.615005      10.80542  
1 1 1 2   11  5  o 91.096  3.8177 83.529  6.9392  87.294  10.246  80.340  9.4313  92.968  5.5106 89.224  5.2852 3.744766       7.635443  
1 1 1 2   11  6  o 88.076  3.6942 78.060  6.4874  74.692  8.7698  82.131  9.6411  86.008  5.0982 90.145  5.3475 -4.137627      7.388386  
1 1 1 2   11  7  o 74.196  3.1092 55.432  4.6085  57.153  6.7157  53.901  6.3357  75.273  4.4609 73.119  4.3325 2.154587       6.218493  
1 1 1 2   11  8  o 58.849  1.7447 34.727  2.0530  34.202  2.8666  35.280  2.9415  58.393  2.4546 59.304  2.4800 -0.9112625     3.489352  
1 1 1 2   11  9  o 106.357 3.1585 114.279 6.7130  117.171 9.7370  111.659 9.2675  107.622 4.5237 105.091 4.4093 2.531662       6.317082  
1 1 1 2   11  10 o 143.132 4.2944 209.096 12.284  213.920 17.791  204.701 16.982  144.671 6.1487 141.594 5.9967 3.077072       8.588794  
1 1 1 2   11  11 o 24.122  0.8415 5.5798  0.3921  6.7651  0.6671  4.9544  0.4846  25.994  1.2833 22.249  1.0890 3.745419       1.683073  
1 1 1 2   11  12 o 66.877  1.9936 45.073  2.6666  45.009  3.7713  45.137  3.7709  66.829  2.8216 66.925  2.8173 -0.9552002E-01 3.987249  
1 1 1 2   11  13 o 100.200 3.0126 102.698 6.0369  103.369 8.5955  102.046 8.4805  100.515 4.2758 99.886  4.2451 0.6292114      6.025190  
1 1 1 2   11  14 o 9.7663  0.7851 0.9034  0.1465  0.7917  0.1783  1.1358  0.2572  8.8895  1.0028 10.643  1.2082 -1.753606      1.570167  
1 1 1 2   11  15 o 73.996  2.7747 57.223  3.9083  58.024  4.8637  55.765  6.5664  75.178  3.2348 72.814  4.5090 2.363762       5.549354  
1 1 1 2   11  16 o 19.076  1.2937 3.1842  0.4000  4.5761  0.9488  2.8835  0.4411  21.218  2.2358 16.934  1.3024 4.284599       2.587428  
1 1 1 2   11  17 o 21.686  1.2373 3.9289  0.3701  6.0380  1.0932  3.6559  0.3933  24.297  2.2496 19.075  1.0310 5.222425       2.474610  
1 1 1 2   11  18 o 35.586  1.1187 12.598  0.7833  14.190  1.2495  11.568  1.0054  37.373  1.6716 33.799  1.4873 3.574043       2.237500  
1 1 1 2   11  19 o 30.888  0.9945 9.5649  0.6076  10.357  0.9452  9.0068  0.7933  31.945  1.4794 29.832  1.3296 2.112936       1.989070  
1 1 1 2   11  20 o 2.1454  1.0599 -0.3763 0.1670  -0.3763 0.1670  ?       ?       2.1454  1.0599 ?       ?      ?              ?         
1 1 1 2   11  21 o 31.701  1.5077 10.300  0.9559  10.300  0.9559  ?       ?       31.701  1.5077 ?       ?      ?              ?         
1 1 1 2   11  22 o 11.542  1.2907 0.0000  0.0000  ?       ?       1.3667  0.2979  ?       ?      11.542  1.2907 ?              ?         
1 1 1 2   11  23 o 23.590  1.2993 5.7385  0.6130  5.7385  0.6130  ?       ?       23.590  1.2993 ?       ?      ?              ?         
1 1 1 2   11  24 o 10.695  1.0792 1.1067  0.1944  1.0169  0.2185  1.4481  0.4260  9.9122  1.1024 11.478  1.8557 -1.566191      2.158399  
1 1 1 2   11  25 o 6.3487  1.4475 0.3880  0.1679  0.3463  0.1837  0.6005  0.4148  5.5794  1.5764 7.1180  2.4281 -1.538580      2.894959  
1 1 1 2   11  27 o 4.9469  1.3135 0.2569  0.1676  0.3098  0.1868  0.0384  0.3798  5.2145  1.6212 4.6792  2.0671 0.5352693      2.626998  
1 1 1 2   11  28 o 10.532  1.2018 1.2821  0.2193  1.2755  0.2595  1.2984  0.4102  10.889  1.1914 10.175  2.0877 0.7136288      2.403695  
1 1 1 2   12  0  o 132.271 5.5649 177.017 14.692  184.270 21.622  170.796 20.024  134.745 8.0233 129.797 7.7137 4.947403       11.12987  
1 1 1 2   12  1  o 71.343  2.1028 51.008  3.0003  51.200  4.2598  50.819  4.2266  71.476  2.9799 71.210  2.9678 0.2663574      4.205620  
1 1 1 2   12  2  o 94.266  2.7806 89.165  5.2389  87.259  7.2526  91.245  7.5759  93.217  3.8901 95.314  3.9742 -2.096970      5.561234  
1 1 1 2   12  3  o 77.488  2.2838 60.246  3.5392  60.604  5.0391  59.897  4.9719  77.714  3.2421 77.262  3.2176 0.4525757      4.567679  
1 1 1 2   12  4  o 75.088  2.7152 56.988  3.8694  55.725  6.5721  57.658  4.7871  74.383  4.4177 75.794  3.1579 -1.411499      5.430387  
1 1 1 2   12  5  o 112.865 3.3470 128.463 7.5504  131.098 10.910  126.041 10.460  113.963 4.7868 111.767 4.6793 2.196457       6.693961  
1 1 1 2   12  6  o 9.4752  0.9220 0.8982  0.1747  0.8982  0.1747  ?       ?       9.4752  0.9220 ?       ?      ?              ?         
1 1 1 2   12  7  o 9.9916  1.5532 0.0000  0.0000  ?       ?       0.9996  0.3104  ?       ?      9.9916  1.5532 ?              ?         
1 1 1 2   12  8  o 43.507  1.3132 18.718  1.1326  17.185  1.4868  20.837  1.7484  41.415  1.7950 45.598  1.9172 -4.182346      2.626338  
1 1 1 2   12  9  o 34.600  1.0730 11.886  0.7390  10.962  0.9878  13.059  1.1135  33.088  1.4927 36.112  1.5417 -3.024185      2.145968  
1 1 1 2   12  10 o 81.938  2.4376 67.669  3.9899  69.587  5.8137  65.961  5.4857  83.022  3.5013 80.853  3.3924 2.168541       4.875195  
1 1 1 2   12  11 o 109.267 4.0527 124.062 8.4225  125.808 10.468  120.856 14.183  110.928 4.7185 107.606 6.5904 3.321175       8.105341  
1 1 1 2   12  12 o 77.352  3.3307 61.579  5.1526  61.259  7.2941  61.897  7.2796  77.144  4.7276 77.560  4.6929 -0.4164810     6.661366  
1 1 1 2   12  13 o 30.291  1.3501 9.7140  0.7595  7.8105  1.2683  10.778  0.9483  27.815  2.2798 32.767  1.4470 -4.952522      2.700295  
1 1 1 2   12  14 o 65.750  2.0000 43.677  2.6109  40.713  3.4494  47.652  3.9950  63.210  2.7285 68.290  2.9250 -5.080193      4.000096  
1 1 1 2   12  16 o 27.426  0.9224 7.5087  0.5003  8.0283  0.7775  7.1414  0.6536  28.217  1.3777 26.636  1.2270 1.581274       1.844873  
1 1 1 2   12  17 o 41.390  1.2878 17.131  1.0507  19.224  1.6636  15.743  1.3553  43.416  1.9158 39.363  1.7215 4.053501       2.575659  
1 1 1 2   12  18 o 47.624  1.4701 23.302  1.3980  23.907  2.0458  22.771  1.9148  48.175  2.1233 47.073  2.0339 1.101860       2.940247  
1 1 1 2   12  19 o 3.6566  1.0587 -0.0470 0.1299  -0.1810 0.1629  0.1871  0.2153  2.5739  1.2118 4.7392  1.7365 -2.165277      2.117496  
1 1 1 2   12  20 o 39.742  1.2597 16.119  0.9907  17.569  1.5391  15.094  1.2944  41.188  1.8684 38.296  1.6900 2.891567       2.519381  
1 1 1 2   12  22 o 23.254  1.1415 0.0000  0.0000  ?       ?       5.5257  0.5309  ?       ?      23.254  1.1415 ?              ?         
1 1 1 2   12  23 o 3.9978  1.0257 -0.0057 0.1484  0.3256  0.1902  -0.5199 0.2370  5.4636  1.6237 2.5321  1.2538 2.931553       2.051458  
1 1 1 2   12  24 o 11.274  1.2974 1.6219  0.2521  2.2090  0.3263  0.7521  0.3971  14.605  1.1169 7.9435  2.3422 6.661736       2.594854  
1 1 1 2   12  25 o 9.2171  1.2628 0.8769  0.1935  0.8084  0.2186  1.1239  0.4153  8.7573  1.2483 9.6770  2.1955 -0.9196863     2.525578  
1 1 1 2   12  26 o 7.3324  1.3890 0.5144  0.1761  0.4121  0.1965  0.9326  0.3973  6.0109  1.6040 8.6540  2.2682 -2.643161      2.778042  
1 1 1 2   12  27 o 6.4488  1.1777 0.5709  0.1887  0.7853  0.2179  -0.0730 0.3776  8.5426  1.2754 4.3550  1.9801 4.187557       2.355337  
1 1 1 2   13  0  o 73.104  2.1542 53.554  3.1474  52.368  4.3536  54.853  4.5553  72.259  3.0125 73.948  3.0801 -1.689034      4.308344  
1 1 1 2   13  1  o 71.975  2.1249 51.963  3.0584  51.494  4.2894  52.447  4.3620  71.646  2.9935 72.304  3.0165 -0.6577072     4.249706  
1 1 1 2   13  2  o 129.639 3.8456 169.932 9.9705  170.501 14.151  169.370 14.050  129.852 5.4490 129.426 5.4279 0.4257202      7.691122  
1 1 1 2   13  3  o 67.221  1.9850 45.333  2.6686  45.123  3.7594  45.546  3.7888  67.064  2.8028 67.377  2.8116 -0.3126068     3.970039  
1 1 1 2   13  4  o 119.707 4.4359 142.135 9.6491  155.225 18.217  137.030 11.376  123.008 7.4049 116.406 4.8863 6.602394       8.871774  
1 1 1 2   13  5  o 121.408 3.6155 149.394 8.7785  148.319 12.334  150.498 12.496  120.971 5.0981 121.846 5.1280 -0.8755417     7.230960  
1 1 1 2   13  6  f 62.322  2.2601 39.177  2.6714  39.422  3.2978  38.710  4.5559  62.664  2.6314 61.980  3.6753 0.6835594      4.520160  
1 1 1 2   13  7  o 75.103  3.1706 56.568  4.7303  52.949  6.2655  61.364  7.2135  72.365  4.3291 77.841  4.6335 -5.475891      6.341161  
1 1 1 2   13  8  o 32.329  1.5105 10.523  0.9719  9.9557  1.4224  11.021  1.3312  31.502  2.2576 33.155  2.0075 -1.653168      3.021031  
1 1 1 2   13  9  o 125.042 4.7145 159.823 10.840  168.941 19.855  155.952 12.939  126.660 7.8379 123.425 5.2415 3.235382       9.428988  
1 1 1 2   13  10 o 62.766  1.8695 39.688  2.3468  39.507  3.3168  39.868  3.3209  62.622  2.6482 62.909  2.6394 -0.2869720     3.738923  
1 1 1 2   13  11 o 45.193  1.3776 20.421  1.2386  21.601  1.8683  19.496  1.6544  46.342  2.0158 44.043  1.8781 2.298454       2.755156  
1 1 1 2   13  12 o 53.990  1.6258 29.443  1.7554  29.355  2.4959  29.529  2.4693  53.907  2.3150 54.073  2.2833 -0.1668396     3.251548  
1 1 1 2   13  13 o 35.833  1.5400 0.0000  0.0000  ?       ?       12.920  1.1037  ?       ?      35.833  1.5400 ?              ?         
1 1 1 2   13  14 f 8.6766  0.9915 0.7553  0.1721  0.7553  0.1721  ?       ?       8.6766  0.9915 ?       ?      ?              ?         
1 1 1 2   13  15 o 18.681  0.7308 3.5035  0.2725  3.5484  0.3996  3.4644  0.3725  18.790  1.0633 18.572  1.0029 0.2185268      1.461656  
1 1 1 2   13  16 o 17.556  1.0870 3.1015  0.3817  3.1015  0.3817  ?       ?       17.556  1.0870 ?       ?      ?              ?         
1 1 1 2   13  17 o 32.497  1.0393 10.714  0.6753  10.419  0.9553  11.009  0.9546  32.043  1.4907 32.951  1.4485 -0.9088745     2.078589  
1 1 1 2   13  18 o 3.4265  1.5378 0.0000  0.0000  ?       ?       -0.0978 0.2193  ?       ?      3.4265  1.5378 ?              ?         
1 1 1 2   13  19 o 18.275  1.6257 4.0586  0.4004  2.8141  0.9383  4.3357  0.4428  15.844  3.0707 20.705  1.0692 -4.861712      3.251491  
1 1 1 2   13  20 o 34.540  1.5554 0.0000  0.0000  ?       ?       12.332  1.0745  ?       ?      34.540  1.5554 ?              ?         
1 1 1 2   13  21 o 13.019  1.0886 1.8237  0.2461  1.8984  0.2884  1.6241  0.4716  13.655  1.0561 12.384  1.9040 1.271005       2.177283  
1 1 1 2   13  22 o 4.0743  1.1478 0.0614  0.1650  0.2402  0.1814  -0.7970 0.3974  4.8242  1.6055 3.3245  1.6407 1.499708       2.295555  
1 1 1 2   13  23 o 15.892  1.0493 0.0000  0.0000  ?       ?       2.5998  0.3335  ?       ?      15.892  1.0493 ?              ?         
1 1 1 2   13  24 o 16.674  1.0357 0.0000  0.0000  ?       ?       2.8802  0.3454  ?       ?      16.674  1.0357 ?              ?         
1 1 1 2   13  25 o 8.7734  1.1885 0.8114  0.2085  0.8114  0.2085  ?       ?       8.7734  1.1885 ?       ?      ?              ?         
1 1 1 2   13  26 o 11.391  1.1565 1.5381  0.2302  1.7214  0.2848  1.1927  0.3909  12.795  1.1131 9.9875  2.0276 2.807671       2.313059  
1 1 1 2   13  27 o 8.3590  2.3036 0.4204  0.2024  0.3544  0.2047  3.2384  1.3385  5.4795  1.6959 11.239  4.2837 -5.759027      4.607187  
1 1 1 2   14  0  o 99.000  4.1704 99.343  8.2519  101.574 11.932  97.298  11.424  100.049 5.9633 97.951  5.8315 2.097366       8.340701  
1 1 1 2   14  1  o 186.578 8.2163 368.584 30.608  356.760 41.856  382.174 44.873  183.569 11.401 189.588 11.834 -6.018494      16.43256  
1 1 1 2   14  2  o 122.659 5.2318 154.255 12.818  149.820 17.604  159.259 18.701  120.835 7.2844 124.483 7.5116 -3.648186      10.46356  
1 1 1 2   14  3  o 114.303 4.1889 133.403 9.0518  131.990 15.523  134.132 11.142  113.499 6.8382 115.108 4.8400 -1.609093      8.377765  
1 1 1 2   14  4  o 103.620 3.0754 108.488 6.3722  109.866 9.1253  107.178 8.9022  104.255 4.3764 102.985 4.3220 1.269669       6.150873  
1 1 1 2   14  5  o 41.029  1.2343 16.845  1.0122  16.307  1.4017  17.431  1.4632  40.345  1.7371 41.713  1.7539 -1.367096      2.468527  
1 1 1 2   14  6  o 82.448  2.4409 68.381  4.0219  66.752  5.5564  70.173  5.8289  81.425  3.4120 83.472  3.4916 -2.047028      4.881883  
1 1 1 2   14  7  o 80.145  2.3821 64.708  3.8144  66.493  5.5461  63.106  5.2544  81.183  3.4158 79.108  3.3211 2.075798       4.764133  
1 1 1 2   14  8  o 50.649  1.5180 25.720  1.5360  24.811  2.1122  26.739  2.2377  49.703  2.1248 51.594  2.1686 -1.890198      3.036063  
1 1 1 2   14  9  o 55.056  1.6498 30.352  1.8084  32.013  2.7150  29.028  2.4246  56.392  2.4072 53.720  2.2567 2.671963       3.299601  
1 1 1 2   14  10 o 43.898  1.3308 19.383  1.1683  19.181  1.6570  19.583  1.6473  43.668  1.8973 44.128  1.8665 -0.4602852     2.661526  
1 1 1 2   14  11 o 24.255  0.8581 5.9223  0.4144  5.6134  0.6053  6.1949  0.5686  23.653  1.2795 24.856  1.1439 -1.203300      1.716233  
1 1 1 2   14  12 o 34.016  1.5000 0.0000  0.0000  ?       ?       11.643  1.0205  ?       ?      34.016  1.5000 ?              ?         
1 1 1 2   14  13 o 26.149  0.8795 6.8408  0.4588  6.3615  0.6235  7.4068  0.6776  25.156  1.2394 27.143  1.2481 -1.987206      1.758951  
1 1 1 2   14  14 o 24.292  0.8371 5.9419  0.4058  5.8809  0.5920  5.9960  0.5574  24.169  1.2248 24.415  1.1416 -0.2462273     1.674289  
1 1 1 2   14  15 o 27.656  0.9212 7.3793  0.4890  8.9295  0.8453  6.5996  0.5995  29.718  1.4223 25.594  1.1712 4.124315       1.842444  
1 1 1 2   14  16 o 41.247  1.2967 17.337  1.0680  16.305  1.4620  18.519  1.5638  39.936  1.8304 42.558  1.8372 -2.621620      2.593412  
1 1 1 2   14  17 o 17.283  1.1185 3.0166  0.3866  3.0166  0.3866  ?       ?       17.283  1.1185 ?       ?      ?              ?         
1 1 1 2   14  18 o 19.443  0.9984 3.8865  0.3835  4.1073  0.5138  3.6088  0.5764  20.106  1.2779 18.780  1.5345 1.325331       1.996896  
1 1 1 2   14  19 o 24.685  0.9586 6.3049  0.4640  5.9049  0.7172  6.5929  0.6085  23.938  1.4981 25.431  1.1963 -1.492701      1.917127  
1 1 1 2   14  20 o 19.412  1.0326 0.0000  0.0000  ?       ?       3.8333  0.4009  ?       ?      19.412  1.0326 ?              ?         
1 1 1 2   14  21 o 16.654  1.0373 2.8475  0.3455  2.8475  0.3455  ?       ?       16.654  1.0373 ?       ?      ?              ?         
1 1 1 2   14  22 o 20.871  1.0835 0.0000  0.0000  ?       ?       4.4953  0.4523  ?       ?      20.871  1.0835 ?              ?         
1 1 1 2   14  23 o 8.8823  1.1337 0.8230  0.2014  0.8230  0.2014  ?       ?       8.8823  1.1337 ?       ?      ?              ?         
1 1 1 2   14  24 o 2.6939  1.3421 0.0000  0.0000  ?       ?       -0.6795 0.2896  ?       ?      2.6939  1.3421 ?              ?         
1 1 1 2   14  25 o 4.2445  1.4333 -0.2086 0.2835  -1.3175 0.7908  -0.0451 0.3037  4.4696  2.2255 4.0193  1.8066 0.4503217      2.866517  
1 1 1 2   14  26 o 4.7793  1.5746 -0.0581 0.3212  -0.4261 0.7278  0.0309  0.3580  5.0654  2.4384 4.4932  1.9930 0.5722737      3.149246  
1 1 1 2   15  0  o 97.641  2.8907 96.166  5.6445  95.361  7.9183  96.998  8.0483  97.229  4.0720 98.053  4.1041 -0.8239441     5.781417  
1 1 1 2   15  1  o 167.629 5.0551 288.878 16.947  287.051 23.813  290.753 24.122  167.107 7.1251 168.151 7.1728 -1.043350      10.11016  
1 1 1 2   15  2  o 85.704  2.5528 74.014  4.3755  73.920  6.2077  74.107  6.1684  85.647  3.6240 85.761  3.5963 -0.1136246     5.105530  
1 1 1 2   15  3  o 84.926  2.5166 72.664  4.2743  72.970  6.0778  72.365  6.0124  85.101  3.5710 84.751  3.5471 0.3496475      5.033243  
1 1 1 2   15  5  o 42.523  1.2869 18.123  1.0943  17.765  1.5361  18.491  1.5594  42.097  1.8245 42.950  1.8154 -0.8526917     2.573789  
1 1 1 2   15  6  o 23.742  1.0884 0.0000  0.0000  ?       ?       5.6428  0.5168  ?       ?      23.742  1.0884 ?              ?         
1 1 1 2   15  7  o 73.917  2.2146 55.018  3.2665  52.495  4.4402  57.994  4.8225  72.089  3.0797 75.745  3.1834 -3.656105      4.429264  
1 1 1 2   15  8  o 100.252 3.0181 102.990 6.0513  102.794 8.5471  103.187 8.5686  100.157 4.2669 100.347 4.2695 -0.1901321     6.036145  
1 1 1 2   15  9  o 23.058  0.8103 5.2502  0.3660  5.7109  0.5895  4.9611  0.4670  23.865  1.2351 22.252  1.0493 1.613350       1.620604  
1 1 1 2   15  10 o 51.765  1.5627 27.069  1.6169  26.255  2.2402  27.954  2.3360  50.956  2.1982 52.573  2.2217 -1.616776      3.125362  
1 1 1 2   15  11 o 30.173  0.9747 9.1242  0.5871  8.4339  0.8062  9.9038  0.8568  28.960  1.3919 31.386  1.3650 -2.425671      1.949476  
1 1 1 2   15  12 o 37.650  1.1693 14.240  0.8756  15.027  1.3225  13.626  1.1683  38.557  1.7150 36.744  1.5898 1.812954       2.338537  
1 1 1 2   15  13 o 26.575  0.9162 7.0929  0.4798  7.2639  0.7491  6.9740  0.6248  26.828  1.3960 26.321  1.1868 0.5076351      1.832329  
1 1 1 2   15  14 f 28.598  1.2653 8.2024  0.7171  9.3103  1.1093  7.4071  0.9399  30.217  1.8356 26.978  1.7420 3.238976       2.530598  
1 1 1 2   15  15 o 57.566  2.6170 36.192  3.0130  36.168  4.2501  36.217  4.2719  57.559  3.6920 57.573  3.7100 -0.1491928E-01 5.234022  
1 1 1 2   15  16 o 15.615  0.6924 2.4069  0.2140  2.8536  0.3321  2.0897  0.2799  16.828  0.9866 14.402  0.9717 2.425860       1.384777  
1 1 1 2   15  17 o 7.7020  1.0678 0.5999  0.1645  0.5999  0.1645  ?       ?       7.7020  1.0678 ?       ?      ?              ?         
1 1 1 2   15  18 o 19.117  0.7570 3.5817  0.2827  4.3286  0.4646  3.1423  0.3563  20.629  1.1260 17.605  1.0121 3.024118       1.513989  
1 1 1 2   15  20 o 11.897  1.1839 0.0000  0.0000  ?       ?       1.4632  0.2817  ?       ?      11.897  1.1839 ?              ?         
1 1 1 2   15  21 o 13.780  1.8876 2.5773  0.4026  1.8120  0.8754  2.7826  0.4534  11.317  3.5076 16.242  1.3958 -4.925523      3.775123  
1 1 1 2   15  22 o 5.8027  2.7598 -0.4784 0.8713  -0.4784 0.8713  ?       ?       5.8027  2.7598 ?       ?      ?              ?         
1 1 1 2   15  23 o 12.882  1.1363 1.7399  0.2928  1.7399  0.2928  ?       ?       12.882  1.1363 ?       ?      ?              ?         
1 1 1 2   15  24 o 5.8902  1.1232 0.3174  0.1514  0.0765  0.1893  0.7455  0.2523  3.7426  1.5494 8.0377  1.6264 -4.295019      2.246311  
1 1 1 2   16  0  o 92.554  2.7443 86.426  5.0799  86.207  7.1803  86.645  7.1878  92.436  3.8839 92.672  3.8781 -0.2358551     5.488602  
1 1 1 2   16  1  o 42.493  1.2811 18.089  1.0885  18.178  1.5551  18.004  1.5242  42.595  1.8255 42.392  1.7977 0.2028656      2.562116  
1 1 1 2   16  3  o 35.810  1.3897 13.141  0.9376  11.997  1.5861  13.756  1.1625  34.565  2.2944 37.054  1.5687 -2.488403      2.779401  
1 1 1 2   16  4  o 54.671  1.6427 30.037  1.7953  30.083  2.5802  29.994  2.4995  54.707  2.3582 54.635  2.2875 0.7270813E-01  3.285382  
1 1 1 2   16  5  o 40.653  1.7189 0.0000  0.0000  ?       ?       16.578  1.3976  ?       ?      40.653  1.7189 ?              ?         
1 1 1 2   16  6  o 48.524  2.0970 23.677  2.0351  23.677  2.0351  ?       ?       48.524  2.0970 ?       ?      ?              ?         
1 1 1 2   16  7  o 20.156  0.7600 4.0387  0.3012  4.2393  0.4764  3.9051  0.3888  20.566  1.1581 19.745  0.9844 0.8211460      1.519982  
1 1 1 2   16  9  o 13.040  0.9048 1.7041  0.2360  1.7041  0.2360  ?       ?       13.040  0.9048 ?       ?      ?              ?         
1 1 1 2   16  10 o 19.096  0.9493 3.5678  0.3572  4.5357  0.5568  2.8907  0.4657  21.240  1.3107 16.952  1.3735 4.288095       1.898533  
1 1 1 2   16  11 o 8.7039  1.1002 0.8509  0.1559  0.9173  0.1798  0.6496  0.3128  9.5608  0.9400 7.8470  1.9894 1.713770       2.200359  
1 1 1 2   16  12 o 22.191  1.0518 0.0000  0.0000  ?       ?       4.9507  0.4668  ?       ?      22.191  1.0518 ?              ?         
1 1 1 2   16  13 o 19.343  0.7608 3.6802  0.2868  4.1566  0.4717  3.4006  0.3613  20.302  1.1617 18.385  0.9827 1.916792       1.521577  
1 1 1 2   16  14 o 24.831  0.8556 6.1916  0.4202  6.4738  0.6501  5.9892  0.5507  25.298  1.2850 24.364  1.1301 0.9337730      1.711227  
1 1 1 2   16  15 o 14.794  0.6971 2.1646  0.2043  1.8692  0.2686  2.5704  0.3148  13.619  0.9862 15.970  0.9856 -2.351568      1.394236  
1 1 1 2   16  16 o 37.994  1.2219 14.881  0.9274  14.609  1.3369  15.133  1.2876  37.628  1.7765 38.360  1.6782 -0.7320366     2.443841  
1 1 1 2   16  17 o 25.469  1.0847 6.4652  0.5200  6.0404  0.6277  7.3950  0.9286  24.299  1.2916 26.640  1.7429 -2.341698      2.169314  
1 1 1 2   16  18 o 17.393  1.7894 3.1019  0.4338  3.7766  1.1295  2.9851  0.4699  17.769  3.3018 17.017  1.3806 0.7520733      3.578834  
1 1 1 2   16  19 o 7.6870  2.0353 0.2274  0.2355  1.6362  0.9391  0.1328  0.2433  10.881  3.6534 4.4926  1.7953 6.388786       4.070657  
1 1 1 2   16  20 o 6.4753  2.1004 0.0000  0.0000  ?       ?       0.4732  0.3105  ?       ?      6.4753  2.1004 ?              ?         
1 1 1 2   16  21 o 20.661  0.8135 4.4516  0.3342  4.5083  0.5014  4.4062  0.4484  20.734  1.2090 20.588  1.0889 0.1455936      1.627070  
1 1 1 2   16  22 o 13.935  1.0600 2.0231  0.2954  2.0231  0.2954  ?       ?       13.935  1.0600 ?       ?      ?              ?         
1 1 1 2   16  23 o 7.8937  1.5977 0.0000  0.0000  ?       ?       0.7132  0.2434  ?       ?      7.8937  1.5977 ?              ?         
1 1 1 2   16  24 o 9.4349  0.9496 0.9436  0.1762  0.7855  0.2261  1.1877  0.2810  8.4679  1.3351 10.402  1.3507 -1.934050      1.899179  
1 1 1 2   17  0  o 42.135  1.2811 17.801  1.0796  17.596  1.5258  18.006  1.5277  41.892  1.8211 42.378  1.8024 -0.4866066     2.562263  
1 1 1 2   17  1  o 29.835  0.9433 8.9215  0.5618  8.8138  0.8176  9.0179  0.7732  29.663  1.3782 30.007  1.2884 -0.3447914     1.886621  
1 1 1 2   17  2  o 28.036  0.9031 7.8755  0.5059  7.4203  0.7121  8.3393  0.7188  27.217  1.3081 28.856  1.2455 -1.638514      1.806236  
1 1 1 2   17  3  o 19.058  1.2025 3.6378  0.4583  3.6378  0.4583  ?       ?       19.058  1.2025 ?       ?      ?              ?         
1 1 1 2   17  4  o 22.301  0.9950 4.8148  0.4349  5.8807  0.7070  4.1662  0.5515  24.216  1.4597 20.387  1.3526 3.829281       1.990096  
1 1 1 2   17  5  o 47.139  1.9934 22.438  1.8737  21.533  2.5357  23.526  2.7810  46.111  2.7496 48.167  2.8868 -2.055481      3.986731  
1 1 1 2   17  6  o 3.9370  1.4307 0.1265  0.1459  0.1265  0.1459  ?       ?       3.9370  1.4307 ?       ?      ?              ?         
1 1 1 2   17  7  o 24.201  0.8547 5.8869  0.4122  5.2642  0.5792  6.5256  0.5866  22.898  1.2648 25.504  1.1500 -2.605101      1.709447  
1 1 1 2   17  8  f 7.2974  0.9081 0.5836  0.1409  1.1872  0.2027  0.0180  0.1961  10.882  0.9311 3.7125  1.5594 7.169688       1.816225  
1 1 1 2   17  9  o 26.811  1.1983 0.0000  0.0000  ?       ?       7.2257  0.6425  ?       ?      26.811  1.1983 ?              ?         
1 1 1 2   17  10 o 13.671  0.9577 0.0000  0.0000  ?       ?       1.8767  0.2618  ?       ?      13.671  0.9577 ?              ?         
1 1 1 2   17  11 o 29.221  1.2895 0.0000  0.0000  ?       ?       8.6108  0.7536  ?       ?      29.221  1.2895 ?              ?         
1 1 1 2   17  12 f 23.381  0.8535 5.4895  0.3909  5.6621  0.6230  5.3775  0.5019  23.661  1.3165 23.100  1.0864 0.5609379      1.706919  
1 1 1 2   17  13 o 11.513  1.0911 0.0000  0.0000  ?       ?       1.3376  0.2512  ?       ?      11.513  1.0911 ?              ?         
1 1 1 2   17  14 o 10.218  1.9184 1.2702  0.3110  0.5819  0.9577  1.3514  0.3288  8.9134  3.5618 11.523  1.4265 -2.609846      3.836869  
1 1 1 2   17  15 o 41.615  1.7086 18.930  1.3683  15.684  2.1178  21.256  1.7928  38.064  2.7819 45.166  1.9847 -7.101364      3.417268  
1 1 1 2   17  16 o 29.649  1.0131 8.9491  0.5902  9.5920  0.9385  8.5286  0.7591  30.453  1.5410 28.845  1.3158 1.607798       2.026298  
1 1 1 2   17  17 o 11.984  1.0679 0.0000  0.0000  ?       ?       1.4627  0.2560  ?       ?      11.984  1.0679 ?              ?         
1 1 1 2   17  18 o 24.091  1.1712 0.0000  0.0000  ?       ?       6.0008  0.5643  ?       ?      24.091  1.1712 ?              ?         
1 1 1 2   17  19 f 15.622  1.0502 0.0000  0.0000  ?       ?       2.5159  0.3281  ?       ?      15.622  1.0502 ?              ?         
1 1 1 2   17  20 o 18.232  0.7997 3.4385  0.2888  3.6613  0.4452  3.2766  0.3795  18.698  1.1905 17.767  1.0680 0.9310989      1.599360  
1 1 1 2   17  21 o 8.5266  1.2735 0.7708  0.2172  0.7708  0.2172  ?       ?       8.5266  1.2735 ?       ?      ?              ?         
1 1 1 2   17  23 o 3.0279  1.3795 -0.0791 0.1853  -0.0791 0.1853  ?       ?       3.0279  1.3795 ?       ?      ?              ?         
1 1 1 2   18  0  o 36.840  1.1364 13.616  0.8370  13.298  1.1887  13.928  1.1788  36.412  1.6323 37.268  1.5815 -0.8561821     2.272783  
1 1 1 2   18  1  o 42.291  1.7884 0.0000  0.0000  ?       ?       17.958  1.5127  ?       ?      42.291  1.7884 ?              ?         
1 1 1 2   18  2  o 53.219  1.5964 28.529  1.6986  27.848  2.3664  29.252  2.4397  52.566  2.2508 53.873  2.2643 -1.306553      3.192726  
1 1 1 2   18  3  o 23.341  0.9094 5.1017  0.3797  6.2840  0.7556  4.7024  0.4391  25.017  1.5102 21.665  1.0134 3.352137       1.818734  
1 1 1 2   18  6  o 33.050  1.0552 10.942  0.6958  10.028  0.9496  12.002  1.0225  31.565  1.5042 34.535  1.4804 -2.970367      2.110471  
1 1 1 2   18  8  o 19.760  0.7531 3.7575  0.2870  4.5455  0.4902  3.3465  0.3540  21.261  1.1527 18.258  0.9694 3.003563       1.506137  
1 1 1 2   18  9  o 7.0458  1.0635 0.6759  0.1540  0.9198  0.1806  0.0252  0.2950  9.5703  0.9436 4.5213  1.9063 5.049066       2.127056  
1 1 1 2   18  10 o 10.679  1.7915 1.5686  0.3439  0.2561  0.8600  1.8185  0.3752  7.9536  3.2983 13.405  1.3996 -5.451685      3.583006  
1 1 1 2   18  11 f 25.416  1.3385 5.9292  0.4909  7.6677  1.3215  5.6508  0.5288  27.158  2.4330 23.673  1.1168 3.485388       2.677078  
1 1 1 2   18  12 o 19.833  1.0211 0.0000  0.0000  ?       ?       3.9664  0.4050  ?       ?      19.833  1.0211 ?              ?         
1 1 1 2   18  13 o 24.760  0.8614 6.1866  0.4224  6.4348  0.6494  6.0048  0.5560  25.167  1.2903 24.353  1.1416 0.8138695      1.722773  
1 1 1 2   18  14 f 27.268  1.2423 0.0000  0.0000  ?       ?       7.5700  0.6775  ?       ?      27.268  1.2423 ?              ?         
1 1 1 2   18  15 o 9.0712  0.9416 0.8341  0.1708  0.8341  0.1708  ?       ?       9.0712  0.9416 ?       ?      ?              ?         
1 1 1 2   18  16 o 16.341  0.7419 2.5605  0.2346  3.4073  0.3980  2.1095  0.2904  18.279  1.0886 14.402  1.0082 3.876688       1.483747  
1 1 1 2   18  18 o 30.451  1.0349 9.8049  0.6286  9.9046  0.9249  9.7192  0.8569  30.536  1.5144 30.366  1.4110 0.1695137      2.069870  
1 1 1 2   18  19 o 12.737  1.2501 2.0327  0.2575  2.3825  0.3116  1.2796  0.4573  15.170  1.0271 10.305  2.2795 4.864537       2.500193  
1 1 1 2   18  20 o 13.479  0.9955 1.8839  0.2684  1.8839  0.2684  ?       ?       13.479  0.9955 ?       ?      ?              ?         
1 1 1 2   18  21 o 11.059  1.2482 1.5421  0.2424  2.0476  0.3190  0.8520  0.3727  13.907  1.1469 8.2118  2.2175 5.695349       2.496495  
1 1 1 2   18  22 o 4.7262  1.8873 0.0000  0.0000  ?       ?       0.2029  0.2687  ?       ?      4.7262  1.8873 ?              ?         
1 1 1 2   19  0  f 40.267  1.2286 16.199  0.9858  15.116  1.3263  17.536  1.4734  38.776  1.7102 41.758  1.7643 -2.981457      2.457129  
1 1 1 2   19  1  o 42.540  1.8149 0.0000  0.0000  ?       ?       18.216  1.5441  ?       ?      42.540  1.8149 ?              ?         
1 1 1 2   19  2  o 41.534  1.7726 0.0000  0.0000  ?       ?       17.377  1.4725  ?       ?      41.534  1.7726 ?              ?         
1 1 1 2   19  3  o 46.092  1.9511 0.0000  0.0000  ?       ?       21.462  1.7986  ?       ?      46.092  1.9511 ?              ?         
1 1 1 2   19  4  o 18.985  1.6951 4.1522  0.5498  2.2316  0.8463  5.5547  0.7232  14.485  3.0204 23.485  1.5397 -9.000278      3.390198  
1 1 1 2   19  5  o 34.786  2.4341 12.352  1.6934  12.352  1.6934  ?       ?       34.786  2.4341 ?       ?      ?              ?         
1 1 1 2   19  6  f 47.247  2.1224 22.594  1.9764  20.000  2.5438  26.543  3.1392  43.969  2.8927 50.524  3.1066 -6.555058      4.244860  
1 1 1 2   19  7  o 16.588  0.9392 0.0000  0.0000  ?       ?       2.7634  0.3116  ?       ?      16.588  0.9392 ?              ?         
1 1 1 2   19  8  o 15.022  0.9268 0.0000  0.0000  ?       ?       2.2675  0.2785  ?       ?      15.022  0.9268 ?              ?         
1 1 1 2   19  9  o 32.953  1.0462 10.877  0.6803  11.846  1.0687  10.216  0.8822  34.144  1.5650 31.761  1.3888 2.383118       2.092320  
1 1 1 2   19  10 o 19.210  1.0038 0.0000  0.0000  ?       ?       3.7184  0.3857  ?       ?      19.210  1.0038 ?              ?         
1 1 1 2   19  11 o 37.074  1.6156 0.0000  0.0000  ?       ?       14.040  1.1979  ?       ?      37.074  1.6156 ?              ?         
1 1 1 2   19  12 o 29.352  1.3051 0.0000  0.0000  ?       ?       8.7608  0.7661  ?       ?      29.352  1.3051 ?              ?         
1 1 1 2   19  13 o 11.844  1.0447 0.0000  0.0000  ?       ?       1.4225  0.2475  ?       ?      11.844  1.0447 ?              ?         
1 1 1 2   19  14 o 8.3836  0.8320 0.7062  0.1354  0.6702  0.1700  0.7687  0.2237  8.1151  1.0476 8.6521  1.2929 -0.5369806     1.664097  
1 1 1 2   19  15 o 30.297  1.3771 0.0000  0.0000  ?       ?       9.4961  0.8344  ?       ?      30.297  1.3771 ?              ?         
1 1 1 2   19  16 o 12.256  1.1219 0.0000  0.0000  ?       ?       1.5516  0.2750  ?       ?      12.256  1.1219 ?              ?         
1 1 1 2   19  17 o 19.971  0.9274 3.5396  0.3256  5.6386  0.6910  2.9405  0.3692  23.062  1.4981 16.879  1.0936 6.182783       1.854834  
1 1 1 2   19  18 o 16.985  0.9870 3.1030  0.3310  3.5378  0.4599  2.6358  0.4767  18.332  1.2543 15.638  1.5243 2.694250       1.974022  
1 1 1 2   19  19 o 12.645  1.1375 0.0000  0.0000  ?       ?       1.6769  0.2877  ?       ?      12.645  1.1375 ?              ?         
1 1 1 2   19  20 o 13.089  1.1834 0.0000  0.0000  ?       ?       1.8246  0.3098  ?       ?      13.089  1.1834 ?              ?         
1 1 1 2   19  21 o 2.9142  1.4085 0.0000  0.0000  ?       ?       -0.3231 0.2496  ?       ?      2.9142  1.4085 ?              ?         
1 1 1 2   20  0  o 17.198  0.8681 0.0000  0.0000  ?       ?       2.9639  0.2986  ?       ?      17.198  0.8681 ?              ?         
1 1 1 2   20  1  o 31.982  1.3760 0.0000  0.0000  ?       ?       10.286  0.8802  ?       ?      31.982  1.3760 ?              ?         
1 1 1 2   20  2  o 20.239  1.2748 4.3648  0.3782  3.8113  0.9101  4.4803  0.4158  19.346  2.3521 21.133  0.9838 -1.787083      2.549514  
1 1 1 2   20  3  o 7.6702  0.7338 0.5965  0.1107  0.6275  0.1464  0.5550  0.1693  7.9087  0.9253 7.4316  1.1391 0.4770961      1.467536  
1 1 1 2   20  4  o 24.383  1.1026 0.0000  0.0000  ?       ?       5.9771  0.5377  ?       ?      24.383  1.1026 ?              ?         
1 1 1 2   20  5  f 36.515  2.2536 0.0000  0.0000  ?       ?       13.659  1.6458  ?       ?      36.515  2.2536 ?              ?         
1 1 1 2   20  6  o 26.190  1.1673 0.0000  0.0000  ?       ?       6.9114  0.6115  ?       ?      26.190  1.1673 ?              ?         
1 1 1 2   20  9  o 14.200  0.6622 2.0217  0.1876  1.9032  0.2550  2.1616  0.2770  13.749  0.9274 14.650  0.9455 -0.9014559     1.324406  
1 1 1 2   20  10 o 45.967  1.4552 21.928  1.3359  20.732  1.8308  23.290  1.9535  44.637  2.0508 47.297  2.0652 -2.660252      2.910456  
1 1 1 2   20  11 o 23.192  0.8666 5.2223  0.3790  6.2200  0.6801  4.7731  0.4564  24.674  1.3782 21.711  1.0510 2.962904       1.733253  
1 1 1 2   20  12 o 12.555  0.6785 1.5853  0.1688  1.5132  0.2220  1.6841  0.2598  12.228  0.9078 12.882  1.0085 -0.6541710     1.356941  
1 1 1 2   20  14 o 24.366  1.1445 6.2351  0.5558  6.8585  0.8278  5.7233  0.7500  25.462  1.6255 23.270  1.6115 2.191372       2.288907  
1 1 1 2   20  15 o 10.305  0.9514 1.1145  0.1733  1.1116  0.2027  1.1222  0.3337  10.402  0.9744 10.209  1.6343 0.1934814      1.902768  
1 1 1 2   20  16 o 12.757  1.0337 1.6776  0.2637  1.6776  0.2637  ?       ?       12.757  1.0337 ?       ?      ?              ?         
1 1 1 2   20  17 o 16.567  0.7707 2.8405  0.2542  2.4818  0.3477  3.2523  0.3725  15.427  1.1268 17.707  1.0517 -2.280156      1.541377  
1 1 1 2   20  18 o 5.3644  1.6330 0.3232  0.1909  0.3232  0.1909  ?       ?       5.3644  1.6330 ?       ?      ?              ?         
1 1 1 2   20  19 o 5.5939  2.2392 0.0000  0.0000  ?       ?       0.3206  0.3794  ?       ?      5.5939  2.2392 ?              ?         
1 1 1 2   20  20 o 7.4905  2.0970 0.6696  0.3499  1.4288  0.9706  0.5562  0.3751  8.4614  3.5061 6.5196  2.3016 1.941809       4.194039  
1 1 1 2   21  0  o 22.190  0.7720 4.7594  0.3301  5.6415  0.5636  4.2986  0.4073  23.686  1.1898 20.694  0.9842 2.992575       1.544075  
1 1 1 2   21  1  o 29.560  1.2961 0.0000  0.0000  ?       ?       8.8019  0.7663  ?       ?      29.560  1.2961 ?              ?         
1 1 1 2   21  2  o 15.667  0.6859 2.4622  0.2126  2.4889  0.3262  2.4424  0.2804  15.736  1.0364 15.598  0.8988 0.1379271      1.371849  
1 1 1 2   21  3  o 20.124  0.7412 4.0809  0.2972  3.6670  0.4196  4.4976  0.4210  19.092  1.0988 21.156  0.9950 -2.063349      1.482360  
1 1 1 2   21  4  o 33.758  1.4556 0.0000  0.0000  ?       ?       11.544  0.9828  ?       ?      33.758  1.4556 ?              ?         
1 1 1 2   21  5  o 20.253  0.9750 0.0000  0.0000  ?       ?       4.1277  0.3949  ?       ?      20.253  0.9750 ?              ?         
1 1 1 2   21  6  o 17.557  0.9303 0.0000  0.0000  ?       ?       3.1017  0.3267  ?       ?      17.557  0.9303 ?              ?         
1 1 1 2   21  7  o 11.737  0.8847 1.3861  0.2077  1.3861  0.2077  ?       ?       11.737  0.8847 ?       ?      ?              ?         
1 1 1 2   21  8  o 9.1109  0.9236 0.8368  0.1683  0.8368  0.1683  ?       ?       9.1109  0.9236 ?       ?      ?              ?         
1 1 1 2   21  9  o 17.933  1.0014 0.0000  0.0000  ?       ?       3.2499  0.3592  ?       ?      17.933  1.0014 ?              ?         
1 1 1 2   21  10 o 30.428  1.3659 9.4737  0.8167  11.061  1.3126  8.4712  1.0432  32.382  2.0268 28.475  1.8317 3.907448       2.731883  
1 1 1 2   21  11 o 6.9386  1.1323 0.4004  0.1363  0.2860  0.1538  0.8181  0.2939  5.1817  1.4354 8.6954  1.7515 -3.513748      2.264585  
1 1 1 2   21  12 o 2.2295  0.7872 -0.4366 0.1271  -0.4607 0.1580  -0.3923 0.2140  1.8920  0.9511 2.5669  1.2546 -0.6749090     1.574356  
1 1 1 2   21  13 o 12.035  0.7214 1.4256  0.1696  1.2114  0.2137  1.7907  0.2789  10.874  0.9825 13.196  1.0567 -2.322020      1.442841  
1 1 1 2   21  14 o 14.248  1.0457 2.0930  0.2980  2.0930  0.2980  ?       ?       14.248  1.0457 ?       ?      ?              ?         
1 1 1 2   21  15 o 11.432  1.1590 0.0000  0.0000  ?       ?       1.3633  0.2650  ?       ?      11.432  1.1590 ?              ?         
1 1 1 2   21  16 o 7.2038  1.1839 0.3293  0.1875  0.0129  0.2169  1.2675  0.3734  3.7072  1.6008 10.700  1.7447 -6.993116      2.367830  
1 1 1 2   21  17 o 6.0573  2.8587 -0.2795 0.9173  -0.2795 0.9173  ?       ?       6.0573  2.8587 ?       ?      ?              ?         
1 1 1 2   21  18 o 3.1201  1.4711 0.0000  0.0000  ?       ?       -0.2181 0.2418  ?       ?      3.1201  1.4711 ?              ?         
1 1 1 2   21  19 o 5.3144  1.2879 0.3159  0.1613  0.2688  0.2041  0.3943  0.2633  4.9022  1.7009 5.7267  1.9344 -0.8244243     2.575808  
1 1 1 2   22  0  o 21.546  1.0003 0.0000  0.0000  ?       ?       4.6667  0.4311  ?       ?      21.546  1.0003 ?              ?         
1 1 1 2   22  1  o 17.111  0.9325 0.0000  0.0000  ?       ?       2.9433  0.3191  ?       ?      17.111  0.9325 ?              ?         
1 1 1 2   22  2  o 21.814  1.0279 0.0000  0.0000  ?       ?       4.7914  0.4485  ?       ?      21.814  1.0279 ?              ?         
1 1 1 2   22  3  o 19.751  0.9633 0.0000  0.0000  ?       ?       3.9253  0.3805  ?       ?      19.751  0.9633 ?              ?         
1 1 1 2   22  4  o 13.527  0.6954 1.7946  0.1855  2.2571  0.2894  1.4721  0.2417  14.969  0.9667 12.086  1.0000 2.883205       1.390871  
1 1 1 2   22  5  o 12.112  0.8302 1.3703  0.1872  2.3566  0.3109  0.8092  0.2345  15.289  1.0169 8.9347  1.3125 6.353958       1.660323  
1 1 1 2   22  6  o 14.667  0.7967 2.1963  0.2316  2.4083  0.3180  1.9573  0.3378  15.441  1.0299 13.893  1.2158 1.548011       1.593320  
1 1 1 2   22  7  o 13.832  0.6765 1.9220  0.1867  2.0953  0.2754  1.7747  0.2539  14.406  0.9557 13.258  0.9576 1.148178       1.352936  
1 1 1 2   22  8  o 20.447  1.0158 0.0000  0.0000  ?       ?       4.2368  0.4154  ?       ?      20.447  1.0158 ?              ?         
1 1 1 2   22  9  o 23.919  1.1148 0.0000  0.0000  ?       ?       5.8327  0.5333  ?       ?      23.919  1.1148 ?              ?         
1 1 1 2   22  10 o 3.6561  1.5683 0.0000  0.0000  ?       ?       0.0011  0.2056  ?       ?      3.6561  1.5683 ?              ?         
1 1 1 2   22  11 o 2.3918  1.1832 0.0000  0.0000  ?       ?       -0.4619 0.2098  ?       ?      2.3918  1.1832 ?              ?         
1 1 1 2   22  12 o 16.366  1.5240 0.0000  0.0000  ?       ?       2.8552  0.4988  ?       ?      16.366  1.5240 ?              ?         
1 1 1 2   22  13 o 10.658  2.1515 1.0005  0.3460  2.4292  1.0109  0.8108  0.3683  12.995  3.7069 8.3217  2.1849 4.673168       4.302908  
1 1 1 2   22  14 o 5.4006  1.5790 0.3241  0.1812  0.3241  0.1812  ?       ?       5.4006  1.5790 ?       ?      ?              ?         
1 1 1 2   22  15 o 10.707  1.1997 0.0000  0.0000  ?       ?       1.2076  0.2569  ?       ?      10.707  1.1997 ?              ?         
1 1 1 2   22  16 o 3.7316  1.0369 -0.0086 0.1453  0.2531  0.1848  -0.4324 0.2352  4.8341  1.6209 2.6291  1.2935 2.204993       2.073714  
1 1 1 2   22  17 f 6.6423  1.3246 0.4296  0.1703  0.2980  0.1982  0.8011  0.3331  5.1645  1.6784 8.1202  2.0497 -2.955721      2.649233  
1 1 1 2   22  18 o 8.3097  1.2337 0.7454  0.2050  0.7454  0.2050  ?       ?       8.3097  1.2337 ?       ?      ?              ?         
1 1 1 2   23  0  o 49.559  2.2040 26.159  2.1795  25.196  2.9641  27.294  3.2158  48.638  3.0471 50.480  3.1853 -1.841408      4.408043  
1 1 1 2   23  1  f 32.248  1.4112 0.0000  0.0000  ?       ?       10.563  0.9102  ?       ?      32.248  1.4112 ?              ?         
1 1 1 2   23  2  o 11.615  0.9444 0.0000  0.0000  ?       ?       1.3586  0.2194  ?       ?      11.615  0.9444 ?              ?         
1 1 1 2   23  3  o 31.895  1.0262 10.293  0.6524  9.4722  0.8806  11.293  0.9713  30.497  1.4437 33.293  1.4588 -2.795656      2.052406  
1 1 1 2   23  4  o 15.752  1.4873 0.0000  0.0000  ?       ?       2.5349  0.4686  ?       ?      15.752  1.4873 ?              ?         
1 1 1 2   23  5  o 28.875  1.2876 0.0000  0.0000  ?       ?       8.4920  0.7436  ?       ?      28.875  1.2876 ?              ?         
1 1 1 2   23  6  o 14.288  0.6799 2.0161  0.1919  2.4613  0.2997  1.7066  0.2499  15.593  0.9610 12.984  0.9622 2.608812       1.359864  
1 1 1 2   23  8  o 11.506  2.0574 1.1018  0.3287  2.3510  1.0117  0.9544  0.3476  13.671  3.6361 9.3415  1.9261 4.329114       4.114751  
1 1 1 2   23  9  o 4.7955  1.6762 -0.5618 0.3111  -0.3650 0.9060  -0.5881 0.3312  6.4081  2.9690 3.1829  1.5569 3.225207       3.352465  
1 1 1 2   23  10 o 12.324  0.7369 1.5695  0.1806  1.6559  0.2476  1.4712  0.2641  12.710  0.9740 11.938  1.1060 0.7720499      1.473724  
1 1 1 2   23  12 o 15.023  0.7640 2.2378  0.2240  2.8669  0.3692  1.8716  0.2817  16.603  1.1120 13.444  1.0478 3.159116       1.527915  
1 1 1 2   23  14 o 6.3206  0.9474 0.3183  0.1484  -0.0743 0.1882  0.9629  0.2411  3.1153  1.4100 9.5259  1.2657 -6.410634      1.894784  
1 1 1 2   23  15 o 5.0713  1.1833 0.2423  0.1477  0.0874  0.1899  0.4791  0.2348  3.8011  1.5601 6.3414  1.7796 -2.540287      2.366581  
1 1 1 2   23  16 o 11.089  1.0230 1.2966  0.2269  1.2966  0.2269  ?       ?       11.089  1.0230 ?       ?      ?              ?         
1 1 1 2   23  17 o 5.2410  1.0720 0.2835  0.1585  0.5952  0.2085  -0.1441 0.2442  7.1866  1.4995 3.2953  1.5324 3.891284       2.143983  
1 1 1 2   24  0  o 37.392  1.6249 0.0000  0.0000  ?       ?       14.329  1.2152  ?       ?      37.392  1.6249 ?              ?         
1 1 1 2   24  1  o 23.200  1.2890 5.8702  0.4874  4.9932  1.0093  6.1370  0.5567  21.780  2.3170 24.619  1.1305 -2.839245      2.578092  
1 1 1 2   24  2  o 9.2646  2.0268 0.0000  0.0000  ?       ?       0.9286  0.3652  ?       ?      9.2646  2.0268 ?              ?         
1 1 1 2   24  3  o 11.546  1.4717 1.9953  0.4409  -1.1343 0.8221  3.2586  0.5223  5.2792  2.5524 17.813  1.4661 -12.53388      2.943457  
1 1 1 2   24  4  o 8.7060  1.6505 1.0409  0.3352  -0.6520 0.8980  1.3151  0.3614  6.1527  2.8847 11.259  1.6047 -5.106625      3.300985  
1 1 1 2   24  5  o 5.2639  1.6298 0.0000  0.0000  ?       ?       0.2901  0.1891  ?       ?      5.2639  1.6298 ?              ?         
1 1 1 2   24  6  o 11.504  0.7626 1.2841  0.1662  2.0296  0.2657  0.8046  0.2131  14.144  0.9392 8.8651  1.2017 5.278773       1.525208  
1 1 1 2   24  7  o 11.096  0.6648 0.9977  0.1315  0.6708  0.1511  2.0197  0.2672  8.1151  0.9312 14.077  0.9491 -5.961467      1.329587  
1 1 1 2   24  8  o 5.4860  1.1202 0.3352  0.1281  0.3650  0.1579  0.2778  0.2189  5.7890  1.3811 5.1830  1.7641 0.6060085      2.240394  
1 1 1 2   24  9  o 16.164  0.9959 0.0000  0.0000  ?       ?       2.6856  0.3219  ?       ?      16.164  0.9959 ?              ?         
1 1 1 2   24  10 o 9.8400  0.8060 0.9348  0.1526  0.7426  0.1875  1.3118  0.2627  8.4598  1.1085 11.220  1.1705 -2.760450      1.612087  
1 1 1 2   24  11 o 10.166  1.0431 1.0405  0.1843  2.1753  0.3048  0.3864  0.2314  14.482  1.0523 5.8503  1.8015 8.631825       2.086284  
1 1 1 2   24  12 o 8.0546  1.0379 0.7347  0.1630  1.2837  0.2401  0.2644  0.2222  11.089  1.0823 5.0197  1.7714 6.069765       2.075879  
1 1 1 2   24  14 o 5.9356  1.3002 0.3301  0.1612  0.2070  0.1894  0.6525  0.3067  4.5313  1.6320 7.3400  2.0245 -2.808685      2.600372  
1 1 1 2   24  15 o 4.9463  1.2811 0.1415  0.1549  0.0128  0.1778  0.5463  0.3154  3.3345  1.4448 6.5581  2.1159 -3.223608      2.562168  
1 1 1 2   25  0  o 17.233  0.9079 0.0000  0.0000  ?       ?       3.0023  0.3129  ?       ?      17.233  0.9079 ?              ?         
1 1 1 2   25  1  o 4.3440  0.8840 0.0304  0.1118  -0.2355 0.1426  0.4531  0.1799  2.1742  1.0533 6.5139  1.4201 -4.339728      1.768046  
1 1 1 2   25  2  o 15.557  0.6667 2.4554  0.2073  2.3782  0.2937  2.5322  0.2927  15.309  0.9594 15.805  0.9260 -0.4958258     1.333361  
1 1 1 2   25  3  o 23.851  0.8631 5.7129  0.4013  6.3255  0.6574  5.3491  0.5066  24.800  1.3254 22.902  1.1060 1.897688       1.726256  
1 1 1 2   25  4  o 17.105  0.6926 2.9642  0.2353  3.0770  0.3572  2.8779  0.3126  17.376  1.0280 16.834  0.9285 0.5427265      1.385237  
1 1 1 2   25  5  o 21.514  1.0519 0.0000  0.0000  ?       ?       4.7524  0.4526  ?       ?      21.514  1.0519 ?              ?         
1 1 1 2   25  6  o 9.1749  0.9322 0.8617  0.1711  0.8617  0.1711  ?       ?       9.1749  0.9322 ?       ?      ?              ?         
1 1 1 2   25  7  f 14.965  0.9695 0.0000  0.0000  ?       ?       2.2975  0.2902  ?       ?      14.965  0.9695 ?              ?         
1 1 1 2   25  8  o 7.7441  0.9933 0.6900  0.1434  0.8867  0.1909  0.4354  0.2172  9.2675  1.0301 6.2207  1.6986 3.046861       1.986534  
1 1 1 2   25  9  o 8.9433  1.0709 0.8305  0.1915  0.8305  0.1915  ?       ?       8.9433  1.0709 ?       ?      ?              ?         
1 1 1 2   25  10 o 10.061  0.8277 1.0626  0.1661  1.0543  0.2270  1.0723  0.2439  10.034  1.1310 10.087  1.2089 -0.5296040E-01 1.655452  
1 1 1 2   25  11 o 13.168  0.8769 1.8113  0.2244  1.7297  0.2830  1.9492  0.3681  12.853  1.1010 13.482  1.3653 -0.6290874     1.753881  
1 1 1 2   25  13 o 10.840  1.0970 1.2500  0.2378  1.2500  0.2378  ?       ?       10.840  1.0970 ?       ?      ?              ?         
1 1 1 2   25  14 o 7.3448  1.4415 0.6145  0.2042  0.6145  0.2042  ?       ?       7.3448  1.4415 ?       ?      ?              ?         
1 1 1 2   26  0  o 16.663  0.7003 2.8195  0.2329  2.8553  0.3411  2.7882  0.3188  16.755  1.0180 16.571  0.9620 0.1832829      1.400644  
1 1 1 2   26  2  o 11.859  0.9394 1.4357  0.2228  1.4357  0.2228  ?       ?       11.859  0.9394 ?       ?      ?              ?         
1 1 1 2   26  3  o 14.534  1.6547 0.0000  0.0000  ?       ?       2.2630  0.4810  ?       ?      14.534  1.6547 ?              ?         
1 1 1 2   26  4  o 4.0681  1.0751 0.1402  0.1145  0.1270  0.1442  0.1627  0.1882  3.8241  1.4181 4.3121  1.6162 -0.4880724     2.150168  
1 1 1 2   26  5  o 9.9541  1.0137 1.0182  0.2018  1.0182  0.2018  ?       ?       9.9541  1.0137 ?       ?      ?              ?         
1 1 1 2   26  6  o 9.3477  1.0670 1.0229  0.1749  1.1706  0.2165  0.7452  0.2968  10.644  1.0168 8.0512  1.8763 2.592965       2.134093  
1 1 1 2   26  7  o 11.265  0.8697 1.1027  0.1746  0.8568  0.1991  1.9210  0.3632  9.0748  1.0971 13.454  1.3498 -4.379602      1.739399  
1 1 1 2   26  8  o 10.677  0.7427 1.1870  0.1574  1.1918  0.2106  1.1808  0.2370  10.728  0.9813 10.625  1.1151 0.1028118      1.485411  
1 1 1 2   26  9  o 5.0587  1.5749 0.2839  0.1762  0.2839  0.1762  ?       ?       5.0587  1.5749 ?       ?      ?              ?         
1 1 1 2   26  10 o 6.4191  1.1104 0.4683  0.1409  0.3995  0.1866  0.5597  0.2150  5.8767  1.5606 6.9616  1.5801 -1.084881      2.220823  
1 1 1 2   26  11 o 8.5685  1.0008 0.7335  0.1571  0.3553  0.1953  1.4283  0.2646  5.5376  1.6449 11.599  1.1407 -6.061848      2.001699  
1 1 1 2   26  12 o 10.253  2.3023 1.2951  0.3990  2.8020  1.0996  1.0666  0.4282  11.571  3.9534 8.9343  2.3608 2.636690       4.604625  
1 1 1 2   27  0  o 5.0626  1.7860 0.0000  0.0000  ?       ?       0.2574  0.2258  ?       ?      5.0626  1.7860 ?              ?         
1 1 1 2   27  1  o 9.7534  0.7896 0.8289  0.1372  0.6655  0.1564  1.3723  0.2853  8.0479  0.9719 11.459  1.2448 -3.410947      1.579276  
1 1 1 2   27  2  o 3.2277  1.4816 0.0000  0.0000  ?       ?       -0.1354 0.2192  ?       ?      3.2277  1.4816 ?              ?         
1 1 1 2   27  3  o 6.1631  1.0803 0.4368  0.1330  0.5064  0.1711  0.3307  0.2112  6.8431  1.2975 5.4830  1.7277 1.360093       2.160644  
1 1 1 2   27  4  o 12.080  0.9544 1.5038  0.2306  1.5038  0.2306  ?       ?       12.080  0.9544 ?       ?      ?              ?         
1 1 1 2   27  5  o 7.6844  1.0316 0.7007  0.1482  0.9062  0.1941  0.4131  0.2297  9.3460  1.0384 6.0229  1.7828 3.323084       2.063131  
1 1 1 2   27  6  o 11.626  0.8496 1.3432  0.1872  2.1255  0.3027  0.8582  0.2383  14.281  1.0597 8.9709  1.3283 5.309712       1.699228  
1 1 1 2   27  7  o 9.2828  0.9230 0.9141  0.1709  0.8319  0.2325  1.0106  0.2520  8.8262  1.3171 9.7394  1.2935 -0.9132090     1.846088  
1 1 1 2   27  8  o 7.0894  1.8634 0.6992  0.3380  -0.0084 1.0311  0.7844  0.3578  6.3472  3.0109 7.8316  2.1962 -1.484382      3.726823  
1 1 1 2   27  9  o 6.1924  1.5731 0.4970  0.2354  -1.1626 1.0383  0.5868  0.2417  5.3208  2.6322 7.0640  1.7234 -1.743156      3.146172  
1 1 1 2   27  10 o 14.243  1.0916 0.0000  0.0000  ?       ?       2.1541  0.3109  ?       ?      14.243  1.0916 ?              ?         
1 1 1 2   28  0  o 9.8257  0.9627 0.9948  0.1892  0.9948  0.1892  ?       ?       9.8257  0.9627 ?       ?      ?              ?         
1 1 1 2   28  1  o 9.1633  1.2218 0.0000  0.0000  ?       ?       0.8817  0.2239  ?       ?      9.1633  1.2218 ?              ?         
1 1 1 2   28  2  o 6.8320  1.3895 0.2415  0.1734  0.0742  0.1880  1.1900  0.4477  3.7810  1.5522 9.8829  2.3051 -6.101843      2.778960  
1 1 1 2   28  3  o 4.9391  1.7232 -0.6500 0.3340  0.2430  0.9092  -0.7893 0.3591  6.8414  3.0978 3.0368  1.5104 3.804630       3.446370  
1 1 1 2   28  4  o 9.4877  3.6816 1.5127  1.0004  1.5127  1.0004  ?       ?       9.4877  3.6816 ?       ?      ?              ?         
1 1 1 2   28  5  o 13.288  0.8103 1.7116  0.2060  2.6240  0.3510  1.2321  0.2545  15.790  1.1115 10.786  1.1795 5.003742       1.620686  
1 1 1 2   28  7  o 9.8496  1.2298 0.0000  0.0000  ?       ?       1.0452  0.2423  ?       ?      9.8496  1.2298 ?              ?         
1 1 1 2   29  1  o 9.3535  1.1199 0.9172  0.2095  0.9172  0.2095  ?       ?       9.3535  1.1199 ?       ?      ?              ?         
1 1 1 2   29  2  o 3.0789  1.0427 -0.2482 0.1715  -0.0904 0.1883  -1.0198 0.4162  3.0455  1.3883 3.1122  1.5561 -0.6672788E-01 2.085393  
1 1 1 2   29  4  o 7.9557  0.9492 0.6137  0.1392  0.3475  0.1707  1.1419  0.2405  5.5272  1.5044 10.384  1.1578 -4.856987      1.898366  
1 1 1 2   29  5  o 10.813  1.1436 0.0000  0.0000  ?       ?       1.2504  0.2473  ?       ?      10.813  1.1436 ?              ?         
1 1 1 2   29  6  o 3.1075  0.9574 -0.1419 0.1371  0.1345  0.1773  -0.5526 0.2162  3.9590  1.5473 2.2559  1.1280 1.703095       1.914755  
1 1 1 2   30  0  f 6.8444  1.0040 0.4740  0.1348  0.2890  0.1695  0.7929  0.2225  5.0781  1.5373 8.6106  1.2918 -3.532495      2.008039  
1 1 1 2   30  1  o 7.8870  1.0158 0.5372  0.1462  0.2721  0.1703  1.2788  0.2849  4.9087  1.5521 10.865  1.3109 -5.956538      2.031680  
1 1 1 2   30  2  o 5.8966  1.0701 0.4390  0.1465  0.6116  0.1819  0.1202  0.2473  7.5360  1.2071 4.2572  1.7672 3.278828       2.140119  
1 1 1 2   30  3  o 6.1003  1.1876 0.4580  0.1524  0.5318  0.1945  0.3406  0.2453  6.8066  1.4706 5.3939  1.8653 1.412724       2.375270  
1 1 1 3   -33 2  o 4.1216  1.7841 0.0589  0.2706  0.0589  0.2706  ?       ?       4.1216  1.7841 ?       ?      ?              ?         
1 1 1 3   -33 3  o 8.6335  1.1424 0.9681  0.1825  0.4775  0.2871  1.3005  0.2364  6.1923  2.0202 11.075  1.0672 -4.882372      2.284739  
1 1 1 3   -33 4  f 5.7978  1.1199 0.4137  0.1608  0.0460  0.2577  0.6483  0.2058  4.0166  1.7398 7.5790  1.4104 -3.562346      2.239719  
1 1 1 3   -33 5  o 10.030  0.9188 0.9950  0.1751  1.4587  0.3131  0.7840  0.2112  11.539  1.3568 8.5208  1.2394 3.017795       1.837693  
1 1 1 3   -33 6  o 4.8639  0.9561 0.1382  0.1590  -0.6215 0.2599  0.5920  0.2009  2.5125  1.2545 7.2153  1.4431 -4.702869      1.912143  
1 1 1 3   -33 7  o 3.6363  1.0116 -0.0460 0.1473  -0.5992 0.2457  0.2645  0.1841  2.4321  1.2151 4.8406  1.6176 -2.408535      2.023171  
1 1 1 3   -33 8  o 3.8341  1.1050 -0.0784 0.1394  0.3276  0.2552  -0.2509 0.1664  5.3293  1.8967 2.3390  1.1345 2.990382       2.210094  
1 1 1 3   -33 9  o 9.5701  0.9064 1.0176  0.1674  0.8770  0.2604  1.1166  0.2186  8.8751  1.4672 10.265  1.0646 -1.389863      1.812729  
1 1 1 3   -33 10 o 11.465  0.8280 1.4261  0.1869  1.2408  0.2757  1.5837  0.2543  10.685  1.2900 12.245  1.0384 -1.559768      1.655997  
1 1 1 3   -33 11 o 7.1173  1.7226 0.6036  0.2429  0.6036  0.2429  ?       ?       7.1173  1.7226 ?       ?      ?              ?         
1 1 1 3   -33 12 o 3.9410  1.0114 0.0723  0.1372  -0.3550 0.2290  0.3112  0.1713  2.6898  1.3114 5.1921  1.5402 -2.502257      2.022848  
1 1 1 3   -33 13 o 11.634  0.8231 1.4520  0.1890  1.4506  0.2910  1.4530  0.2485  11.563  1.2584 11.705  1.0614 -0.1426954     1.646266  
1 1 1 3   -32 0  o 2.6081  0.9085 -0.3376 0.1485  -0.5684 0.2950  -0.2592 0.1718  2.8406  1.4047 2.3755  1.1525 0.4650955      1.816962  
1 1 1 3   -32 1  o 11.168  0.9146 1.3482  0.1957  1.2933  0.3217  1.3804  0.2465  10.869  1.4801 11.466  1.0748 -0.5970488     1.829139  
1 1 1 3   -32 2  o 7.8217  1.1209 0.7497  0.1773  0.2993  0.2612  1.1343  0.2414  5.2844  1.9152 10.359  1.1651 -5.074497      2.241768  
1 1 1 3   -32 3  o 6.7231  1.9842 0.5526  0.2849  0.5526  0.2849  ?       ?       6.7231  1.9842 ?       ?      ?              ?         
1 1 1 3   -32 4  o 14.886  0.7928 2.1465  0.2245  1.7167  0.2710  3.0866  0.4007  12.761  1.0616 17.011  1.1778 -4.249566      1.585614  
1 1 1 3   -32 5  o 8.2078  1.4900 0.7591  0.2356  0.7591  0.2356  ?       ?       8.2078  1.4900 ?       ?      ?              ?         
1 1 1 3   -32 8  o 8.9867  1.2084 0.0000  0.0000  ?       ?       0.8588  0.2172  ?       ?      8.9867  1.2084 ?              ?         
1 1 1 3   -32 9  o 10.232  0.7866 1.1032  0.1606  1.0044  0.2234  1.2088  0.2309  9.7420  1.1468 10.722  1.0769 -0.9801769     1.573183  
1 1 1 3   -32 10 o 8.0256  1.2174 0.0000  0.0000  ?       ?       0.6882  0.1954  ?       ?      8.0256  1.2174 ?              ?         
1 1 1 3   -32 11 o 10.072  1.6055 1.7239  0.2524  1.8427  0.2646  0.5296  0.8391  13.261  0.9977 6.8818  3.0520 6.379670       3.210968  
1 1 1 3   -32 12 o 7.9704  1.1508 0.0000  0.0000  ?       ?       0.6745  0.1835  ?       ?      7.9704  1.1508 ?              ?         
1 1 1 3   -32 13 o 7.6042  1.1532 0.0000  0.0000  ?       ?       0.6106  0.1754  ?       ?      7.6042  1.1532 ?              ?         
1 1 1 3   -32 14 o 3.6174  1.5526 0.0271  0.2017  0.0271  0.2017  ?       ?       3.6174  1.5526 ?       ?      ?              ?         
1 1 1 3   -32 15 o 2.3609  0.8138 -0.2946 0.1251  -0.3930 0.1801  -0.2030 0.1738  2.1847  1.0842 2.5371  1.2140 -0.3523574     1.627686  
1 1 1 3   -32 16 o 2.7740  1.2805 0.0000  0.0000  ?       ?       -0.1017 0.1665  ?       ?      2.7740  1.2805 ?              ?         
1 1 1 3   -31 0  o 6.1007  1.5399 0.0000  0.0000  ?       ?       0.4215  0.1880  ?       ?      6.1007  1.5399 ?              ?         
1 1 1 3   -31 3  o 16.581  1.0393 2.8599  0.3446  2.8599  0.3446  ?       ?       16.581  1.0393 ?       ?      ?              ?         
1 1 1 3   -31 4  o 2.9816  1.3968 -0.1752 0.2090  -0.1752 0.2090  ?       ?       2.9816  1.3968 ?       ?      ?              ?         
1 1 1 3   -31 5  f 8.1682  1.3421 0.7103  0.2193  0.7103  0.2193  ?       ?       8.1682  1.3421 ?       ?      ?              ?         
1 1 1 3   -31 6  o 6.5173  1.0504 0.4824  0.1345  0.3883  0.2157  0.5421  0.1719  5.8517  1.7266 7.1828  1.1968 -1.331045      2.100796  
1 1 1 3   -31 7  o 2.4345  1.1991 -0.4037 0.2058  -0.4037 0.2058  ?       ?       2.4345  1.1991 ?       ?      ?              ?         
1 1 1 3   -31 8  o 9.8824  1.0417 0.9871  0.1819  0.3195  0.2284  2.1441  0.3006  5.3968  1.8016 14.368  1.0462 -8.971132      2.083333  
1 1 1 3   -31 9  o 11.710  1.9209 1.5514  0.4499  1.5514  0.4499  ?       ?       11.710  1.9209 ?       ?      ?              ?         
1 1 1 3   -31 10 o 9.0813  2.0512 1.0674  0.3682  1.0416  0.4053  1.1892  0.8802  9.2629  2.2147 8.8998  3.4534 0.3631411      4.102498  
1 1 1 3   -31 11 o 4.7112  2.0866 -0.0004 0.3904  -0.0004 0.3904  ?       ?       4.7112  2.0866 ?       ?      ?              ?         
1 1 1 3   -31 12 o 7.4336  1.9102 0.7239  0.3633  0.8310  0.4022  0.2487  0.8471  8.1512  2.3423 6.7160  3.0182 1.435194       3.820448  
1 1 1 3   -31 13 o 4.2666  1.4799 -0.6028 0.3709  -0.3318 0.4069  -1.9347 0.9020  4.0232  1.9004 4.5099  2.2692 -0.4866495     2.959854  
1 1 1 3   -31 14 f 11.933  1.9586 1.2741  0.3868  0.8310  0.4249  3.4208  0.9351  8.0780  2.4317 15.788  3.0709 -7.709845      3.917110  
1 1 1 3   -31 15 o 8.4964  2.0822 0.8302  0.3500  0.6970  0.3842  1.4805  0.8487  7.4367  2.3276 9.5562  3.4532 -2.119499      4.164393  
1 1 1 3   -31 16 o 10.950  1.9669 1.4203  0.3470  1.2602  0.3798  2.2275  0.8528  10.273  1.9199 11.626  3.4335 -1.352903      3.933845  
1 1 1 3   -31 17 o 15.493  1.6020 2.9018  0.6506  7.6669  0.9875  -0.7532 0.8649  25.717  1.9199 5.2686  2.5650 20.44892       3.203932  
1 1 1 3   -31 18 o 3.6360  1.7462 -0.3857 0.3679  -0.3857 0.3679  ?       ?       3.6360  1.7462 ?       ?      ?              ?         
1 1 1 3   -31 19 o 6.1893  1.3526 0.4721  0.1739  0.4225  0.3506  0.4882  0.2003  5.9111  2.2077 6.4675  1.5633 -0.5563684     2.705132  
1 1 1 3   -31 20 o 4.2887  1.2330 0.1143  0.1836  -0.2949 0.3499  0.2698  0.2157  3.6556  1.7428 4.9218  1.7445 -1.266243      2.465940  
1 1 1 3   -30 0  o 19.030  1.2509 0.0000  0.0000  ?       ?       3.8116  0.4761  ?       ?      19.030  1.2509 ?              ?         
1 1 1 3   -30 1  f 8.1440  2.2725 0.8057  0.3840  0.8057  0.3840  ?       ?       8.1440  2.2725 ?       ?      ?              ?         
1 1 1 3   -30 2  o 13.952  2.0922 2.3527  0.4420  2.2558  0.4842  2.8383  1.0835  14.368  1.6849 13.536  3.8302 0.8314896      4.184384  
1 1 1 3   -30 3  o 3.1722  1.4590 -0.1327 0.2138  -0.1327 0.2138  ?       ?       3.1722  1.4590 ?       ?      ?              ?         
1 1 1 3   -30 4  o 3.9474  1.4911 0.0000  0.0000  ?       ?       0.1298  0.1610  ?       ?      3.9474  1.4911 ?              ?         
1 1 1 3   -30 5  o 5.8401  1.0093 0.3903  0.1342  0.1054  0.2075  0.5952  0.1759  4.1078  1.6510 7.5725  1.1615 -3.464775      2.018634  
1 1 1 3   -30 8  o 20.633  1.0688 4.3915  0.4411  4.3915  0.4411  ?       ?       20.633  1.0688 ?       ?      ?              ?         
1 1 1 3   -30 10 o 11.684  0.9347 0.0000  0.0000  ?       ?       1.4003  0.2184  ?       ?      11.684  0.9347 ?              ?         
1 1 1 3   -30 11 o 5.7247  1.5533 0.3389  0.1926  0.3968  0.1974  -0.8140 0.8810  5.9567  1.6160 5.4928  2.6533 0.4638996      3.106637  
1 1 1 3   -30 12 o 8.4209  1.2295 0.7442  0.2071  0.7442  0.2071  ?       ?       8.4209  1.2295 ?       ?      ?              ?         
1 1 1 3   -30 13 o 12.108  0.7018 1.5021  0.1692  1.3267  0.2286  1.7144  0.2515  11.326  1.0091 12.889  0.9757 -1.562845      1.403698  
1 1 1 3   -30 14 o 6.0491  1.3975 0.0000  0.0000  ?       ?       0.4037  0.1658  ?       ?      6.0491  1.3975 ?              ?         
1 1 1 3   -30 15 o 8.0617  1.0296 0.0000  0.0000  ?       ?       0.6740  0.1660  ?       ?      8.0617  1.0296 ?              ?         
1 1 1 3   -30 16 o 7.4527  0.9240 0.6126  0.1300  0.3714  0.1806  0.8719  0.1872  5.7432  1.5400 9.1623  1.0216 -3.419067      1.848087  
1 1 1 3   -30 19 o 6.6855  1.4543 0.5074  0.1890  0.5074  0.1890  ?       ?       6.6855  1.4543 ?       ?      ?              ?         
1 1 1 3   -30 21 o 7.0586  1.0745 0.5885  0.1609  0.9544  0.2288  0.2304  0.2264  9.4030  1.2168 4.7143  1.7713 4.688682       2.148970  
1 1 1 3   -30 22 o 8.2467  1.6735 0.0000  0.0000  ?       ?       0.7988  0.2664  ?       ?      8.2467  1.6735 ?              ?         
1 1 1 3   -29 0  o 8.4966  1.0368 0.0000  0.0000  ?       ?       0.7437  0.1762  ?       ?      8.4966  1.0368 ?              ?         
1 1 1 3   -29 1  o 15.909  0.7111 2.6030  0.2256  2.5599  0.3069  2.6537  0.3329  15.781  0.9723 16.037  1.0379 -0.2561646     1.422212  
1 1 1 3   -29 2  o 7.0670  1.1744 0.0000  0.0000  ?       ?       0.5185  0.1660  ?       ?      7.0670  1.1744 ?              ?         
1 1 1 3   -29 3  o 3.6050  1.0891 -0.0271 0.1295  0.1367  0.2399  -0.0945 0.1539  4.4768  1.7846 2.7331  1.2489 1.743690       2.178225  
1 1 1 3   -29 4  o 5.6393  1.0349 0.2221  0.1283  0.6979  0.2386  0.0286  0.1522  7.9983  1.5466 3.2804  1.3755 4.717906       2.069710  
1 1 1 3   -29 5  o 12.264  0.7939 1.5844  0.1898  1.3586  0.2887  1.7564  0.2520  11.427  1.2634 13.100  0.9617 -1.672989      1.587769  
1 1 1 3   -29 6  o 18.328  1.0152 3.4460  0.3721  3.4460  0.3721  ?       ?       18.328  1.0152 ?       ?      ?              ?         
1 1 1 3   -29 7  o 10.971  0.9247 0.0000  0.0000  ?       ?       1.2295  0.2029  ?       ?      10.971  0.9247 ?              ?         
1 1 1 3   -29 8  o 17.471  0.7160 3.1251  0.2499  3.3275  0.3619  2.9407  0.3455  18.014  1.0045 16.928  1.0205 1.086002       1.431946  
1 1 1 3   -29 9  o 11.483  1.0057 1.3526  0.2310  1.3526  0.2310  ?       ?       11.483  1.0057 ?       ?      ?              ?         
1 1 1 3   -29 10 o 11.086  0.6792 1.2268  0.1480  0.9587  0.1943  1.5977  0.2286  9.6658  1.0051 12.506  0.9138 -2.839814      1.358417  
1 1 1 3   -29 11 o 12.931  1.8717 2.1753  0.2567  2.2081  0.2671  1.7790  0.9278  14.698  0.9088 11.164  3.6314 3.533488       3.743349  
1 1 1 3   -29 12 o 14.228  0.7002 1.8844  0.1893  1.4468  0.2289  2.8328  0.3369  11.870  0.9641 16.586  1.0158 -4.715436      1.400417  
1 1 1 3   -29 13 o 5.7423  1.2836 0.0000  0.0000  ?       ?       0.3580  0.1437  ?       ?      5.7423  1.2836 ?              ?         
1 1 1 3   -29 14 o 9.7468  1.0075 0.9758  0.1964  0.9758  0.1964  ?       ?       9.7468  1.0075 ?       ?      ?              ?         
1 1 1 3   -29 15 o 11.866  0.9721 0.0000  0.0000  ?       ?       1.4458  0.2307  ?       ?      11.866  0.9721 ?              ?         
1 1 1 3   -29 17 o 12.046  0.9322 0.0000  0.0000  ?       ?       1.4934  0.2246  ?       ?      12.046  0.9322 ?              ?         
1 1 1 3   -29 18 o 6.7635  1.2321 0.0000  0.0000  ?       ?       0.4945  0.1605  ?       ?      6.7635  1.2321 ?              ?         
1 1 1 3   -29 19 o 5.0220  1.5873 0.2779  0.1781  0.2779  0.1781  ?       ?       5.0220  1.5873 ?       ?      ?              ?         
1 1 1 3   -29 20 f 2.0903  1.0452 -0.4815 0.1835  -0.4815 0.1835  ?       ?       2.0903  1.0452 ?       ?      ?              ?         
1 1 1 3   -29 21 o 8.5247  0.9796 0.7956  0.1616  0.6572  0.2208  0.9553  0.2372  7.6166  1.5027 9.4327  1.2571 -1.816092      1.959211  
1 1 1 3   -29 23 o 4.0339  1.2640 -0.0191 0.2044  -0.1298 0.2767  0.1140  0.3033  3.5710  1.6493 4.4968  1.9160 -0.9258056     2.528092  
1 1 1 3   -29 24 o 10.744  1.1639 1.3243  0.2501  1.3134  0.3528  1.3352  0.3546  10.698  1.6490 10.791  1.6430 -0.9343529E-01 2.327784  
1 1 1 3   -28 1  o 32.863  1.4703 11.213  0.9664  11.213  0.9664  ?       ?       32.863  1.4703 ?       ?      ?              ?         
1 1 1 3   -28 2  o 13.253  0.7041 1.7506  0.1841  1.3988  0.2437  2.2182  0.2809  11.722  1.0394 14.784  0.9501 -3.061146      1.408218  
1 1 1 3   -28 3  o 10.383  0.8798 0.0000  0.0000  ?       ?       1.0916  0.1827  ?       ?      10.383  0.8798 ?              ?         
1 1 1 3   -28 4  o 17.907  0.7510 3.0527  0.2556  2.6344  0.3086  3.9663  0.4560  16.112  0.9576 19.703  1.1572 -3.591578      1.502040  
1 1 1 3   -28 5  o 21.106  1.2286 0.0000  0.0000  ?       ?       4.5636  0.5186  ?       ?      21.106  1.2286 ?              ?         
1 1 1 3   -28 6  o 4.7200  1.3477 0.0000  0.0000  ?       ?       0.2353  0.1336  ?       ?      4.7200  1.3477 ?              ?         
1 1 1 3   -28 7  o 10.126  0.6877 0.9875  0.1356  1.3136  0.2245  0.8004  0.1701  11.372  0.9873 8.8808  0.9577 2.490958       1.375481  
1 1 1 3   -28 8  o 14.676  0.9551 2.1855  0.2803  2.1855  0.2803  ?       ?       14.676  0.9551 ?       ?      ?              ?         
1 1 1 3   -28 10 o 6.7081  1.3837 0.4799  0.1793  0.4799  0.1793  ?       ?       6.7081  1.3837 ?       ?      ?              ?         
1 1 1 3   -28 11 o 12.243  0.9381 1.5207  0.2297  1.5207  0.2297  ?       ?       12.243  0.9381 ?       ?      ?              ?         
1 1 1 3   -28 12 o 18.723  0.7111 3.5456  0.2633  3.4205  0.3448  3.7207  0.4078  18.350  0.9394 19.096  1.0678 -0.7450905     1.422190  
1 1 1 3   -28 13 o 1.8841  0.9331 0.0000  0.0000  ?       ?       -0.3000 0.1314  ?       ?      1.8841  0.9331 ?              ?         
1 1 1 3   -28 14 o 15.063  0.6514 2.1431  0.1879  1.7440  0.2287  2.9702  0.3293  13.085  0.8741 17.041  0.9661 -3.956511      1.302848  
1 1 1 3   -28 15 o 7.6961  1.0779 0.6102  0.1659  0.6102  0.1659  ?       ?       7.6961  1.0779 ?       ?      ?              ?         
1 1 1 3   -28 16 o 15.908  0.8787 2.5879  0.2796  2.5879  0.2796  ?       ?       15.908  0.8787 ?       ?      ?              ?         
1 1 1 3   -28 18 o 9.1270  0.7450 0.8179  0.1300  1.2497  0.2081  0.5414  0.1666  11.036  0.9428 7.2182  1.1537 3.817592       1.489968  
1 1 1 3   -28 19 o 9.9857  0.7215 1.0347  0.1429  1.1989  0.2040  0.8767  0.2002  10.789  0.9456 9.1824  1.0901 1.606754       1.443088  
1 1 1 3   -28 20 o 11.254  0.7346 1.3173  0.1645  1.3586  0.2237  1.2688  0.2426  11.470  0.9754 11.037  1.0988 0.4323606      1.469266  
1 1 1 3   -28 21 o 4.7840  1.1950 0.2327  0.1459  0.3049  0.1999  0.1504  0.2134  5.2430  1.6840 4.3250  1.6959 0.9179783      2.390016  
1 1 1 3   -28 22 o 2.9866  1.3997 -0.1757 0.2106  -0.1757 0.2106  ?       ?       2.9866  1.3997 ?       ?      ?              ?         
1 1 1 3   -28 23 o 4.5467  1.8941 0.0000  0.0000  ?       ?       0.1365  0.2856  ?       ?      4.5467  1.8941 ?              ?         
1 1 1 3   -28 24 o 4.9139  1.2347 0.2006  0.1891  0.4749  0.2437  -0.2140 0.2996  6.2910  1.8285 3.5367  1.6597 2.754282       2.469414  
1 1 1 3   -27 0  o 28.704  1.2987 8.4517  0.7455  8.4517  0.7455  ?       ?       28.704  1.2987 ?       ?      ?              ?         
1 1 1 3   -27 1  o 24.888  1.1575 6.3124  0.5762  6.3124  0.5762  ?       ?       24.888  1.1575 ?       ?      ?              ?         
1 1 1 3   -27 2  o 12.765  0.7274 1.5430  0.1794  1.1974  0.2228  2.1808  0.3027  10.867  1.0253 14.664  1.0321 -3.797246      1.454777  
1 1 1 3   -27 3  o 23.060  1.1245 5.4031  0.5186  5.4031  0.5186  ?       ?       23.060  1.1245 ?       ?      ?              ?         
1 1 1 3   -27 4  o 11.810  1.0198 1.4126  0.2409  1.4126  0.2409  ?       ?       11.810  1.0198 ?       ?      ?              ?         
1 1 1 3   -27 5  o 14.212  0.9362 2.0409  0.2661  2.0409  0.2661  ?       ?       14.212  0.9362 ?       ?      ?              ?         
1 1 1 3   -27 7  o 14.164  0.9009 2.0257  0.2552  2.0257  0.2552  ?       ?       14.164  0.9009 ?       ?      ?              ?         
1 1 1 3   -27 8  o 22.741  1.6041 5.3328  0.7296  5.3328  0.7296  ?       ?       22.741  1.6041 ?       ?      ?              ?         
1 1 1 3   -27 9  o 27.352  1.8185 7.7903  0.9948  7.7903  0.9948  ?       ?       27.352  1.8185 ?       ?      ?              ?         
1 1 1 3   -27 10 o 10.550  1.5082 1.7253  0.3876  2.4712  0.4399  -0.8649 0.8197  15.518  1.4173 5.5818  2.6627 9.936134       3.016394  
1 1 1 3   -27 11 o 8.0498  1.3738 0.8687  0.3343  1.3877  0.3589  -2.5325 0.9189  11.589  1.5486 4.5106  2.2697 7.078295       2.747677  
1 1 1 3   -27 12 o 8.1300  1.7196 0.8276  0.3287  1.0577  0.3668  -0.1113 0.7410  9.8689  1.9269 6.3911  2.8486 3.477763       3.439150  
1 1 1 3   -27 13 o 7.7490  1.4707 0.7463  0.3317  1.1827  0.3627  -1.4780 0.8189  10.633  1.7057 4.8651  2.3964 5.767726       2.941432  
1 1 1 3   -27 14 o 6.0800  1.8519 0.1397  0.3183  0.1557  0.3467  0.0539  0.8035  5.2351  2.1217 6.9250  3.0358 -1.689857      3.703781  
1 1 1 3   -27 15 o 8.0083  1.9717 0.4497  0.3141  0.2828  0.3447  1.2642  0.7614  5.7604  2.1803 10.256  3.2857 -4.495779      3.943306  
1 1 1 3   -27 16 o 10.405  1.7166 1.4959  0.3567  1.8282  0.4115  0.4917  0.7154  13.217  1.5568 7.5921  3.0599 5.625089       3.433141  
1 1 1 3   -27 17 o 6.7579  1.8056 0.4730  0.3026  0.5434  0.3326  0.1343  0.7294  6.9280  2.1649 6.5877  2.8902 0.3402209      3.611146  
1 1 1 3   -27 18 o 15.698  1.3662 1.9596  0.3369  1.5692  0.3648  4.2235  0.8786  12.161  1.5000 19.235  2.2838 -7.074263      2.732326  
1 1 1 3   -27 19 o 3.0025  1.4791 -0.6329 0.3192  -0.6329 0.3192  ?       ?       3.0025  1.4791 ?       ?      ?              ?         
1 1 1 3   -27 20 o 9.4706  1.1073 0.7120  0.1782  1.6733  0.3915  0.4608  0.2001  12.499  1.5659 6.4422  1.5659 6.056854       2.214538  
1 1 1 3   -27 21 o 7.6992  1.2498 0.6234  0.1750  0.8278  0.3286  0.5425  0.2067  8.4175  1.9824 6.9809  1.5226 1.436520       2.499612  
1 1 1 3   -27 22 o 3.7302  1.1124 -0.0304 0.1597  0.1791  0.2142  -0.2922 0.2395  4.5017  1.7144 2.9587  1.4181 1.542992       2.224885  
1 1 1 3   -27 23 f 3.4164  1.6006 0.0000  0.0000  ?       ?       -0.2112 0.2745  ?       ?      3.4164  1.6006 ?              ?         
1 1 1 3   -27 24 o 4.1256  1.7004 0.1031  0.2265  0.1031  0.2265  ?       ?       4.1256  1.7004 ?       ?      ?              ?         
1 1 1 3   -27 26 o 3.0747  1.5035 0.0000  0.0000  ?       ?       -0.4743 0.3082  ?       ?      3.0747  1.5035 ?              ?         
1 1 1 3   -26 0  o 11.841  0.9167 1.4617  0.1993  1.3304  0.3528  1.5231  0.2415  11.399  1.5476 12.282  0.9829 -0.8836679     1.833340  
1 1 1 3   -26 1  o 15.086  1.9152 3.1416  0.4766  3.9186  0.5654  1.2344  0.8859  19.598  1.4425 10.573  3.5483 9.024521       3.830309  
1 1 1 3   -26 2  o 29.469  1.5879 9.0455  0.9241  11.142  1.3610  7.2530  1.2586  32.714  2.0802 26.224  2.3997 6.489847       3.175786  
1 1 1 3   -26 3  o 34.616  1.5163 12.231  1.0498  12.231  1.0498  ?       ?       34.616  1.5163 ?       ?      ?              ?         
1 1 1 3   -26 4  o 15.137  0.6760 2.3097  0.2046  2.3366  0.2876  2.2821  0.2912  15.228  0.9442 15.046  0.9677 0.1817160      1.352020  
1 1 1 3   -26 5  o 17.316  0.9735 3.0223  0.3371  3.0223  0.3371  ?       ?       17.316  0.9735 ?       ?      ?              ?         
1 1 1 3   -26 6  o 13.444  0.6346 1.8173  0.1705  1.9252  0.2457  1.7170  0.2368  13.830  0.8882 13.059  0.9068 0.7709608      1.269300  
1 1 1 3   -26 7  o 24.464  1.1222 6.0481  0.5491  6.0481  0.5491  ?       ?       24.464  1.1222 ?       ?      ?              ?         
1 1 1 3   -26 8  o 16.508  0.9200 2.7452  0.3038  2.7452  0.3038  ?       ?       16.508  0.9200 ?       ?      ?              ?         
1 1 1 3   -26 9  f 17.154  1.0141 0.0000  0.0000  ?       ?       2.9703  0.3479  ?       ?      17.154  1.0141 ?              ?         
1 1 1 3   -26 10 o 27.562  1.2217 7.7049  0.6735  7.7049  0.6735  ?       ?       27.562  1.2217 ?       ?      ?              ?         
1 1 1 3   -26 11 o 13.988  1.6255 3.4933  0.3639  4.3594  0.4073  0.0674  0.8100  20.782  0.9799 7.1937  3.0999 13.58836       3.251076  
1 1 1 3   -26 12 o 21.081  0.9880 4.4877  0.4165  4.4877  0.4165  ?       ?       21.081  0.9880 ?       ?      ?              ?         
1 1 1 3   -26 14 o 9.1956  0.9483 0.8551  0.1744  0.8551  0.1744  ?       ?       9.1956  0.9483 ?       ?      ?              ?         
1 1 1 3   -26 15 o 6.0285  1.3276 0.3865  0.1558  0.3865  0.1558  ?       ?       6.0285  1.3276 ?       ?      ?              ?         
1 1 1 3   -26 16 o 27.854  1.2579 7.9524  0.7008  7.9524  0.7008  ?       ?       27.854  1.2579 ?       ?      ?              ?         
1 1 1 3   -26 17 o 13.878  0.8646 1.9493  0.2400  1.9493  0.2400  ?       ?       13.878  0.8646 ?       ?      ?              ?         
1 1 1 3   -26 18 o 5.1445  1.5164 0.2807  0.1665  0.2807  0.1665  ?       ?       5.1445  1.5164 ?       ?      ?              ?         
1 1 1 3   -26 19 o 13.320  0.6537 1.8201  0.1728  1.9032  0.2341  1.7205  0.2562  13.675  0.8559 12.965  0.9882 0.7103043      1.307336  
1 1 1 3   -26 20 o 2.5790  1.2330 0.0000  0.0000  ?       ?       -0.2232 0.1783  ?       ?      2.5790  1.2330 ?              ?         
1 1 1 3   -26 21 f 6.9813  0.8642 0.4680  0.1454  1.2197  0.2203  -0.1123 0.1936  10.894  1.0113 3.0683  1.4017 7.826050       1.728394  
1 1 1 3   -26 23 o 3.4077  1.5179 -0.0512 0.2101  -0.0512 0.2101  ?       ?       3.4077  1.5179 ?       ?      ?              ?         
1 1 1 3   -26 24 o 8.0766  1.4843 0.7232  0.2308  0.7232  0.2308  ?       ?       8.0766  1.4843 ?       ?      ?              ?         
1 1 1 3   -26 25 o 2.9159  1.0093 -0.4256 0.1822  -0.4809 0.2288  -0.3298 0.3011  2.4940  1.2342 3.3378  1.5974 -0.8437431     2.018609  
1 1 1 3   -26 26 o 12.043  2.9693 0.0000  0.0000  ?       ?       2.0436  0.7116  ?       ?      12.043  2.9693 ?              ?         
1 1 1 3   -26 27 o 4.5992  1.4669 0.0648  0.2307  0.1125  0.2489  -0.2260 0.6145  4.2315  1.7657 4.9669  2.3428 -0.7354083     2.933728  
1 1 1 3   -25 0  o 10.987  0.7017 1.1678  0.1507  1.4634  0.2471  0.9927  0.1902  12.046  1.0256 9.9269  0.9579 2.119580       1.403309  
1 1 1 3   -25 1  o 16.011  0.9902 2.5829  0.3171  2.5829  0.3171  ?       ?       16.011  0.9902 ?       ?      ?              ?         
1 1 1 3   -25 2  o 21.890  1.0414 4.8284  0.4559  4.8284  0.4559  ?       ?       21.890  1.0414 ?       ?      ?              ?         
1 1 1 3   -25 3  o 35.975  1.5687 13.158  1.1287  13.158  1.1287  ?       ?       35.975  1.5687 ?       ?      ?              ?         
1 1 1 3   -25 4  o 18.222  1.0370 0.0000  0.0000  ?       ?       3.3442  0.3779  ?       ?      18.222  1.0370 ?              ?         
1 1 1 3   -25 5  o 20.036  0.9085 4.0615  0.3637  3.9807  0.5230  4.1372  0.5061  19.837  1.3181 20.235  1.2505 -0.3977909     1.816951  
1 1 1 3   -25 6  o 23.742  1.0474 5.6872  0.4942  5.9920  0.7497  5.4531  0.6571  24.287  1.5434 23.197  1.4164 1.089367       2.094771  
1 1 1 3   -25 7  o 12.718  0.8450 1.5220  0.2007  0.9020  0.2528  2.5769  0.3298  9.4409  1.3391 15.996  1.0309 -6.555038      1.689969  
1 1 1 3   -25 8  o 19.430  1.2164 0.0000  0.0000  ?       ?       3.8129  0.4727  ?       ?      19.430  1.2164 ?              ?         
1 1 1 3   -25 9  o 16.848  0.8035 2.8622  0.2685  2.8786  0.4069  2.8496  0.3574  16.881  1.2053 16.814  1.0628 0.6656647E-01  1.606968  
1 1 1 3   -25 10 o 33.487  2.0611 11.569  1.3804  11.569  1.3804  ?       ?       33.487  2.0611 ?       ?      ?              ?         
1 1 1 3   -25 11 o 14.611  1.7775 3.5126  0.3552  4.1063  0.3912  0.7172  0.8487  20.189  0.9688 9.0328  3.4204 11.15578       3.554985  
1 1 1 3   -25 12 o 12.745  0.8838 1.6343  0.2253  1.6343  0.2253  ?       ?       12.745  0.8838 ?       ?      ?              ?         
1 1 1 3   -25 13 o 16.832  0.8698 2.8509  0.2928  2.8509  0.2928  ?       ?       16.832  0.8698 ?       ?      ?              ?         
1 1 1 3   -25 14 o 23.784  1.0757 5.7189  0.5117  5.7189  0.5117  ?       ?       23.784  1.0757 ?       ?      ?              ?         
1 1 1 3   -25 15 o 22.057  1.0158 4.9147  0.4481  4.9147  0.4481  ?       ?       22.057  1.0158 ?       ?      ?              ?         
1 1 1 3   -25 16 o 16.024  0.8527 2.5889  0.2732  2.5889  0.2732  ?       ?       16.024  0.8527 ?       ?      ?              ?         
1 1 1 3   -25 18 o 11.234  1.0664 1.2844  0.2396  1.2844  0.2396  ?       ?       11.234  1.0664 ?       ?      ?              ?         
1 1 1 3   -25 19 o 21.675  0.9013 4.8240  0.3837  4.8068  0.6008  4.8359  0.4987  21.589  1.3915 21.761  1.1458 -0.1717930     1.802558  
1 1 1 3   -25 20 o 11.488  0.8101 1.3506  0.1849  1.1529  0.2558  1.5668  0.2675  10.593  1.2075 12.382  1.0803 -1.788905      1.620250  
1 1 1 3   -25 21 o 15.226  0.8438 2.3833  0.2558  2.2009  0.3429  2.6124  0.3843  14.581  1.1758 15.870  1.2107 -1.288383      1.687666  
1 1 1 3   -25 22 o 4.7967  1.2991 0.1911  0.1763  0.2610  0.2528  0.1250  0.2458  5.1633  1.8829 4.4301  1.7903 0.7331686      2.598178  
1 1 1 3   -25 23 o 14.950  1.3208 0.0000  0.0000  ?       ?       2.3469  0.3949  ?       ?      14.950  1.3208 ?              ?         
1 1 1 3   -25 24 o 5.6182  2.0783 0.0000  0.0000  ?       ?       0.3233  0.3092  ?       ?      5.6182  2.0783 ?              ?         
1 1 1 3   -25 25 f 3.5617  1.1814 -0.1811 0.1970  -0.0848 0.2279  -0.4648 0.3913  3.4225  1.5503 3.7009  1.7831 -0.2783942     2.362782  
1 1 1 3   -25 28 o 2.4806  1.2377 -0.5934 0.2509  -0.5934 0.2509  ?       ?       2.4806  1.2377 ?       ?      ?              ?         
1 1 1 3   -24 0  o 2.4103  0.8517 -0.4514 0.1422  -0.8415 0.3006  -0.3390 0.1614  2.6601  1.3300 2.1606  1.0642 0.4995391      1.703401  
1 1 1 3   -24 1  o 4.4829  1.3818 0.0000  0.0000  ?       ?       0.2031  0.1361  ?       ?      4.4829  1.3818 ?              ?         
1 1 1 3   -24 2  o 47.918  2.0610 23.488  1.9752  23.488  1.9752  ?       ?       47.918  2.0610 ?       ?      ?              ?         
1 1 1 3   -24 3  f 20.988  1.0189 4.4282  0.4277  4.4282  0.4277  ?       ?       20.988  1.0189 ?       ?      ?              ?         
1 1 1 3   -24 4  o 48.917  2.0902 24.446  2.0450  24.446  2.0450  ?       ?       48.917  2.0902 ?       ?      ?              ?         
1 1 1 3   -24 5  o 15.161  0.8817 2.3074  0.2674  2.3074  0.2674  ?       ?       15.161  0.8817 ?       ?      ?              ?         
1 1 1 3   -24 6  o 37.683  1.6137 14.382  1.2162  14.382  1.2162  ?       ?       37.683  1.6137 ?       ?      ?              ?         
1 1 1 3   -24 7  o 25.857  1.1517 6.7298  0.5956  6.7298  0.5956  ?       ?       25.857  1.1517 ?       ?      ?              ?         
1 1 1 3   -24 8  o 53.097  3.3185 29.787  3.5240  29.787  3.5240  ?       ?       53.097  3.3185 ?       ?      ?              ?         
1 1 1 3   -24 9  o 36.767  1.5798 13.704  1.1617  13.704  1.1617  ?       ?       36.767  1.5798 ?       ?      ?              ?         
1 1 1 3   -24 10 o 31.520  1.3625 10.046  0.8589  10.046  0.8589  ?       ?       31.520  1.3625 ?       ?      ?              ?         
1 1 1 3   -24 11 o 20.586  1.5571 5.3881  0.4842  6.6908  0.5856  2.5728  0.8608  25.760  1.1366 15.412  2.8993 10.34812       3.114156  
1 1 1 3   -24 12 o 10.787  0.8295 1.1689  0.1790  1.1689  0.1790  ?       ?       10.787  0.8295 ?       ?      ?              ?         
1 1 1 3   -24 13 o 11.321  0.8453 1.2878  0.1914  1.2878  0.1914  ?       ?       11.321  0.8453 ?       ?      ?              ?         
1 1 1 3   -24 14 o 18.327  0.8914 3.3792  0.3267  3.3792  0.3267  ?       ?       18.327  0.8914 ?       ?      ?              ?         
1 1 1 3   -24 15 o 10.717  0.8217 0.0000  0.0000  ?       ?       1.1546  0.1761  ?       ?      10.717  0.8217 ?              ?         
1 1 1 3   -24 16 o 12.174  0.8591 0.0000  0.0000  ?       ?       1.4916  0.2092  ?       ?      12.174  0.8591 ?              ?         
1 1 1 3   -24 17 o 17.456  0.6562 3.0050  0.2229  2.7988  0.2802  3.3604  0.3678  16.672  0.8404 18.241  1.0082 -1.568817      1.312493  
1 1 1 3   -24 18 o 10.163  0.8032 1.0405  0.1633  1.0405  0.1633  ?       ?       10.163  0.8032 ?       ?      ?              ?         
1 1 1 3   -24 20 o 15.012  0.6435 2.2788  0.1918  2.2460  0.2557  2.3211  0.2901  14.899  0.8582 15.124  0.9591 -0.2253561     1.286979  
1 1 1 3   -24 21 o 5.9278  1.6487 0.0000  0.0000  ?       ?       0.3787  0.2025  ?       ?      5.9278  1.6487 ?              ?         
1 1 1 3   -24 22 o 7.1506  1.3470 0.5486  0.1856  0.5486  0.1856  ?       ?       7.1506  1.3470 ?       ?      ?              ?         
1 1 1 3   -24 23 o 2.4986  1.2416 0.0000  0.0000  ?       ?       -0.5563 0.2402  ?       ?      2.4986  1.2416 ?              ?         
1 1 1 3   -24 25 o 10.452  1.5763 1.1887  0.2262  1.1507  0.2420  1.4522  0.6370  10.496  1.1527 10.408  2.9342 0.8761406E-01  3.152545  
1 1 1 3   -24 27 o 5.8740  1.7930 0.3977  0.2299  0.3977  0.2299  ?       ?       5.8740  1.7930 ?       ?      ?              ?         
1 1 1 3   -24 28 o 13.461  1.4976 0.0000  0.0000  ?       ?       1.9821  0.4032  ?       ?      13.461  1.4976 ?              ?         
1 1 1 3   -23 0  o 18.742  0.9996 3.5288  0.3747  3.5288  0.3747  ?       ?       18.742  0.9996 ?       ?      ?              ?         
1 1 1 3   -23 1  f 32.180  1.0277 10.322  0.6522  9.7370  0.8447  11.185  1.0264  31.083  1.3588 33.277  1.5422 -2.193974      2.055439  
1 1 1 3   -23 2  o 33.774  1.0824 11.482  0.7257  11.265  0.9650  11.766  1.1009  33.424  1.4436 34.125  1.6131 -0.7006187     2.164726  
1 1 1 3   -23 3  o 3.0201  1.3934 -0.1583 0.1968  -0.1583 0.1968  ?       ?       3.0201  1.3934 ?       ?      ?              ?         
1 1 1 3   -23 4  o 6.2708  1.4676 0.4122  0.1810  0.4122  0.1810  ?       ?       6.2708  1.4676 ?       ?      ?              ?         
1 1 1 3   -23 5  f 29.012  0.9516 8.4121  0.5448  8.1144  0.7091  8.8413  0.8512  28.403  1.2482 29.621  1.4369 -1.217228      1.903299  
1 1 1 3   -23 6  o 6.4546  1.3641 0.4355  0.1707  0.4355  0.1707  ?       ?       6.4546  1.3641 ?       ?      ?              ?         
1 1 1 3   -23 7  o 33.037  1.0433 11.009  0.6890  11.433  0.9746  10.586  0.9741  33.679  1.4468 32.396  1.5034 1.282616       2.086546  
1 1 1 3   -23 8  o 5.0297  1.2023 0.1830  0.1062  0.3501  0.2934  0.1579  0.1139  6.0631  2.0422 3.9962  1.2697 2.066841       2.404695  
1 1 1 3   -23 9  o 35.929  1.5327 13.035  1.1014  13.035  1.1014  ?       ?       35.929  1.5327 ?       ?      ?              ?         
1 1 1 3   -23 10 o 36.878  1.1365 13.628  0.8336  15.011  1.2627  12.559  1.1098  38.512  1.6394 35.243  1.5745 3.269333       2.272989  
1 1 1 3   -23 11 o 11.687  1.7589 1.5851  0.1954  1.6078  0.2011  1.2013  0.8286  12.661  0.7941 10.713  3.4270 1.948071       3.517817  
1 1 1 3   -23 12 o 8.7840  0.6263 0.7708  0.1088  0.6239  0.1485  0.9413  0.1600  7.8817  0.9419 9.6863  0.8257 -1.804588      1.252607  
1 1 1 3   -23 13 f 11.877  0.7679 1.4152  0.1824  1.4152  0.1824  ?       ?       11.877  0.7679 ?       ?      ?              ?         
1 1 1 3   -23 14 o 6.4644  0.7656 0.4516  0.0915  0.2498  0.1301  0.6493  0.1287  4.8871  1.3054 8.0418  0.8004 -3.154725      1.531250  
1 1 1 3   -23 15 o 17.536  0.8460 3.0895  0.2967  3.0895  0.2967  ?       ?       17.536  0.8460 ?       ?      ?              ?         
1 1 1 3   -23 16 f 11.426  0.7692 1.3111  0.1758  1.3111  0.1758  ?       ?       11.426  0.7692 ?       ?      ?              ?         
1 1 1 3   -23 17 o 10.539  0.5735 1.1122  0.1206  1.0247  0.1650  1.2124  0.1767  10.096  0.8174 10.983  0.8046 -0.8867931     1.146942  
1 1 1 3   -23 18 o 17.855  0.6719 3.2333  0.2375  3.3705  0.3182  3.0609  0.3569  18.296  0.8695 17.413  1.0247 0.8835583      1.343896  
1 1 1 3   -23 20 o 15.734  0.8689 2.4990  0.2734  2.4990  0.2734  ?       ?       15.734  0.8689 ?       ?      ?              ?         
1 1 1 3   -23 21 o 3.6766  1.5522 0.0000  0.0000  ?       ?       0.0226  0.1960  ?       ?      3.6766  1.5522 ?              ?         
1 1 1 3   -23 23 o 12.096  1.1904 0.0000  0.0000  ?       ?       1.5085  0.2880  ?       ?      12.096  1.1904 ?              ?         
1 1 1 3   -23 24 o 6.3016  1.6107 0.4413  0.2038  0.4413  0.2038  ?       ?       6.3016  1.6107 ?       ?      ?              ?         
1 1 1 3   -23 25 o 5.8674  2.1504 0.0000  0.0000  ?       ?       0.3464  0.3301  ?       ?      5.8674  2.1504 ?              ?         
1 1 1 3   -23 27 o 10.641  1.1961 1.1923  0.2545  1.1923  0.2545  ?       ?       10.641  1.1961 ?       ?      ?              ?         
1 1 1 3   -23 28 o 6.0901  2.2058 0.0000  0.0000  ?       ?       0.4250  0.3465  ?       ?      6.0901  2.2058 ?              ?         
1 1 1 3   -23 29 o 7.0312  2.2938 0.0000  0.0000  ?       ?       0.6191  0.3702  ?       ?      7.0312  2.2938 ?              ?         
1 1 1 3   -23 30 o 12.645  1.5773 0.0000  0.0000  ?       ?       1.8076  0.3989  ?       ?      12.645  1.5773 ?              ?         
1 1 1 3   -22 0  o 45.194  1.9212 20.657  1.7366  20.657  1.7366  ?       ?       45.194  1.9212 ?       ?      ?              ?         
1 1 1 3   -22 1  o 54.957  1.6686 30.543  1.8283  32.597  2.7195  28.848  2.4698  56.619  2.4016 53.294  2.3171 3.325253       3.337127  
1 1 1 3   -22 2  o 28.488  1.2656 8.1524  0.7211  8.1524  0.7211  ?       ?       28.488  1.2656 ?       ?      ?              ?         
1 1 1 3   -22 3  o 31.892  1.3801 10.224  0.8803  10.224  0.8803  ?       ?       31.892  1.3801 ?       ?      ?              ?         
1 1 1 3   -22 4  o 34.891  1.0910 12.236  0.7587  12.064  1.0283  12.442  1.1242  34.631  1.4846 35.152  1.5990 -0.5213432     2.181949  
1 1 1 3   -22 5  o 4.1298  1.0662 0.1408  0.1124  0.0932  0.1922  0.1655  0.1386  4.0699  1.6054 4.1898  1.4034 -0.1198955     2.132329  
1 1 1 3   -22 6  o 27.984  1.4589 8.0340  0.8021  8.6971  1.0690  7.1796  1.2134  29.360  1.8205 26.608  2.2801 2.751347       2.917755  
1 1 1 3   -22 7  o 45.140  1.9962 20.278  1.7729  23.945  2.8367  17.927  2.2711  48.363  2.9327 41.917  2.7090 6.445583       3.992436  
1 1 1 3   -22 8  o 25.940  1.5118 6.1298  0.7373  10.367  1.2755  4.0033  0.9036  32.018  1.9919 19.863  2.2746 12.15540       3.023511  
1 1 1 3   -22 9  o 42.412  1.8866 17.744  1.5670  21.541  2.5535  15.450  1.9847  45.890  2.7822 38.934  2.5488 6.955986       3.773157  
1 1 1 3   -22 10 o 12.041  1.5773 2.2427  0.3968  3.1594  0.4605  -0.3976 0.7815  17.728  1.2989 6.3541  2.8748 11.37347       3.154623  
1 1 1 3   -22 11 o 16.219  1.4075 2.6204  0.3660  2.5898  0.4086  2.7447  0.8229  16.048  1.2732 16.389  2.5105 -0.3415909     2.814902  
1 1 1 3   -22 12 o 19.479  1.2084 3.8922  0.4351  3.9887  0.5273  3.6862  0.7702  19.905  1.3246 19.052  2.0214 0.8536949      2.416744  
1 1 1 3   -22 13 f 20.030  1.2436 4.7336  0.4143  5.6843  0.5021  2.7068  0.7331  23.785  1.0555 16.276  2.2522 7.508995       2.487261  
1 1 1 3   -22 14 o 17.671  1.1088 2.6897  0.2469  2.5708  0.2596  3.8137  0.7981  16.008  0.8108 19.333  2.0640 -3.324579      2.217536  
1 1 1 3   -22 15 o 10.981  2.9099 0.0000  0.0000  ?       ?       1.3022  0.6495  ?       ?      10.981  2.9099 ?              ?         
1 1 1 3   -22 16 o 20.841  1.1806 4.0833  0.4353  3.7394  0.4999  5.1610  0.8850  19.236  1.2993 22.446  1.9715 -3.209969      2.361146  
1 1 1 3   -22 17 o 22.705  1.2836 5.2815  0.5713  6.6899  0.8294  4.0097  0.7881  25.644  1.6171 19.766  1.9937 5.877853       2.567099  
1 1 1 3   -22 18 o 7.9521  1.5502 0.7599  0.2332  0.8600  0.2521  0.1674  0.6133  9.2076  1.3691 6.6965  2.7817 2.511069       3.100379  
1 1 1 3   -22 19 o 18.727  1.1662 2.9157  0.3496  2.5422  0.3824  4.8157  0.8625  15.852  1.2062 21.602  1.9963 -5.749870      2.332384  
1 1 1 3   -22 20 o 13.083  1.3957 1.7092  0.2836  1.6491  0.3156  1.9613  0.6465  12.747  1.2380 13.419  2.5020 -0.6721783     2.791493  
1 1 1 3   -22 21 o 17.223  1.2618 3.2459  0.4029  3.6596  0.5069  2.5365  0.6638  18.932  1.3388 15.515  2.1393 3.416948       2.523695  
1 1 1 3   -22 22 o 12.972  0.8411 1.6869  0.2158  1.9314  0.3372  1.5171  0.2809  13.746  1.2264 12.198  1.1513 1.547527       1.682162  
1 1 1 3   -22 23 o 6.6127  1.8968 0.4754  0.2640  0.4754  0.2640  ?       ?       6.6127  1.8968 ?       ?      ?              ?         
1 1 1 3   -22 24 o 3.8827  1.1645 -0.0989 0.1811  0.1923  0.2471  -0.4366 0.2661  4.8326  1.8410 2.9327  1.4264 1.899919       2.328963  
1 1 1 3   -22 25 o 3.0579  1.5237 0.0000  0.0000  ?       ?       -0.8842 0.3739  ?       ?      3.0579  1.5237 ?              ?         
1 1 1 3   -22 26 o 9.2049  1.2455 0.8838  0.2293  0.8838  0.2293  ?       ?       9.2049  1.2455 ?       ?      ?              ?         
1 1 1 3   -22 27 o 5.3576  1.2516 0.0878  0.1891  -0.2383 0.2346  0.6939  0.3198  3.0488  1.4414 7.6664  2.0465 -4.617607      2.503166  
1 1 1 3   -22 28 o 2.9696  1.0336 -0.4871 0.1989  -0.4712 0.2448  -0.5181 0.3413  2.6499  1.3052 3.2892  1.6031 -0.6393256     2.067231  
1 1 1 3   -22 29 o 4.8302  2.0958 0.0000  0.0000  ?       ?       0.0960  0.3751  ?       ?      4.8302  2.0958 ?              ?         
1 1 1 3   -21 0  o 44.920  1.9957 20.404  1.7879  22.300  2.6471  18.814  2.4244  46.826  2.8265 43.014  2.8182 3.812645       3.991355  
1 1 1 3   -21 1  o 25.383  1.7538 6.2208  0.8157  10.738  1.3070  3.3385  1.0440  32.641  2.0021 18.125  2.8800 14.51664       3.507507  
1 1 1 3   -21 2  o 32.709  1.0454 10.750  0.6834  11.035  0.9570  10.454  0.9761  33.154  1.4433 32.264  1.5127 0.8899117      2.090749  
1 1 1 3   -21 3  o 38.146  1.6226 14.621  1.2379  14.621  1.2379  ?       ?       38.146  1.6226 ?       ?      ?              ?         
1 1 1 3   -21 4  o 11.204  1.0070 1.2576  0.2256  1.2576  0.2256  ?       ?       11.204  1.0070 ?       ?      ?              ?         
1 1 1 3   -21 5  o 45.174  1.9076 20.540  1.7235  20.540  1.7235  ?       ?       45.174  1.9076 ?       ?      ?              ?         
1 1 1 3   -21 6  o 47.590  1.4369 22.814  1.3675  23.254  1.9451  22.384  1.9229  48.045  2.0243 47.135  2.0398 0.9097633      2.873737  
1 1 1 3   -21 7  o 33.301  1.0361 11.135  0.6899  11.483  0.9775  10.789  0.9737  33.822  1.4451 32.780  1.4853 1.042126       2.072271  
1 1 1 3   -21 8  o 83.404  3.5603 0.0000  0.0000  ?       ?       71.272  5.9389  ?       ?      83.404  3.5603 ?              ?         
1 1 1 3   -21 9  o 51.155  1.5383 26.427  1.5737  26.476  2.2159  26.377  2.2353  51.205  2.1638 51.104  2.1870 0.1009712      3.076526  
1 1 1 3   -21 10 o 33.462  1.4254 11.250  0.9539  11.250  0.9539  ?       ?       33.462  1.4254 ?       ?      ?              ?         
1 1 1 3   -21 11 o 39.213  1.5210 15.133  1.0588  14.654  1.2306  16.499  2.0775  38.153  1.6127 40.273  2.5792 -2.120693      3.041910  
1 1 1 3   -21 12 o 24.964  1.0875 6.2531  0.5430  6.2531  0.5430  ?       ?       24.964  1.0875 ?       ?      ?              ?         
1 1 1 3   -21 13 o 17.919  0.6492 3.2229  0.2309  3.2474  0.3087  3.1918  0.3479  18.000  0.8574 17.839  0.9750 0.1607857      1.298341  
1 1 1 3   -21 14 o 19.791  0.6853 3.9097  0.2702  4.4166  0.3970  3.4721  0.3689  20.982  0.9461 18.601  0.9916 2.381363       1.370574  
1 1 1 3   -21 15 o 24.960  1.0821 6.2604  0.5402  6.2604  0.5402  ?       ?       24.960  1.0821 ?       ?      ?              ?         
1 1 1 3   -21 17 o 13.678  0.5705 1.8366  0.1538  2.3510  0.2359  1.4567  0.2028  15.309  0.7706 12.047  0.8416 3.261984       1.141061  
1 1 1 3   -21 18 o 9.2833  0.5951 0.8641  0.1094  0.8540  0.1446  0.8776  0.1674  9.2230  0.7839 9.3437  0.8957 -0.1207047     1.190255  
1 1 1 3   -21 19 o 22.722  0.7666 5.2128  0.3476  5.6195  0.4917  4.8068  0.4913  23.616  1.0411 21.828  1.1254 1.788101       1.533107  
1 1 1 3   -21 20 o 7.7502  0.8193 0.5738  0.1181  0.3739  0.1485  0.9172  0.1947  5.9627  1.2820 9.5378  1.0205 -3.575048      1.638540  
1 1 1 3   -21 21 o 21.043  0.9798 4.4689  0.4124  4.4689  0.4124  ?       ?       21.043  0.9798 ?       ?      ?              ?         
1 1 1 3   -21 23 o 4.9502  1.8708 0.0000  0.0000  ?       ?       0.1975  0.2535  ?       ?      4.9502  1.8708 ?              ?         
1 1 1 3   -21 24 o 8.0694  1.3131 0.6693  0.2119  0.6693  0.2119  ?       ?       8.0694  1.3131 ?       ?      ?              ?         
1 1 1 3   -21 25 o 4.2273  1.1207 0.0698  0.1611  0.3069  0.1983  -0.3892 0.2760  5.3576  1.6714 3.0970  1.4934 2.260545       2.241432  
1 1 1 3   -21 26 o 5.8514  0.8859 0.3027  0.1744  0.8533  0.2128  -0.8247 0.3045  9.0557  1.1748 2.6472  1.3263 6.408443       1.771747  
1 1 1 3   -21 27 o 2.2187  1.1132 -0.6017 0.2154  -0.6017 0.2154  ?       ?       2.2187  1.1132 ?       ?      ?              ?         
1 1 1 3   -21 28 o 10.964  1.3422 1.2189  0.2346  1.1151  0.2615  1.6475  0.5315  10.280  1.2719 11.647  2.3640 -1.367696      2.684457  
1 1 1 3   -21 29 o 20.977  1.2834 2.0263  0.2861  1.6281  0.2928  10.448  1.3465  12.434  1.1775 29.519  2.2808 -17.08498      2.566770  
1 1 1 3   -21 30 o 10.196  2.6366 0.0000  0.0000  ?       ?       1.4159  0.5415  ?       ?      10.196  2.6366 ?              ?         
1 1 1 3   -21 31 o 8.9763  1.5897 0.8246  0.2449  0.6272  0.2742  1.6039  0.5447  7.1445  1.8896 10.808  2.5569 -3.663448      3.179352  
1 1 1 3   -20 0  o 61.050  1.8317 37.304  2.2235  40.441  3.3732  34.894  2.9567  63.285  2.6651 58.816  2.5135 4.468765       3.663434  
1 1 1 3   -20 1  o 36.131  1.1411 12.872  0.8167  14.802  1.2658  11.496  1.0690  38.409  1.6478 33.853  1.5789 4.555710       2.282140  
1 1 1 3   -20 2  o 35.105  1.5089 12.356  1.0594  12.356  1.0594  ?       ?       35.105  1.5089 ?       ?      ?              ?         
1 1 1 3   -20 3  o 51.182  1.5390 26.270  1.5712  25.478  2.1329  27.210  2.3234  50.347  2.1182 52.016  2.2334 -1.668617      3.078083  
1 1 1 3   -20 4  o 62.188  1.8551 38.918  2.3052  40.205  3.3474  37.758  3.1792  63.159  2.6500 61.216  2.5967 1.942661       3.710115  
1 1 1 3   -20 5  o 27.583  0.9235 7.5684  0.5053  7.2226  0.6670  8.0343  0.7742  26.852  1.2420 28.315  1.3671 -1.463482      1.847036  
1 1 1 3   -20 6  o 67.059  2.8386 45.684  3.7995  47.576  5.5886  44.059  5.1812  68.323  4.0898 65.794  3.9374 2.528946       5.677144  
1 1 1 3   -20 7  o 6.0536  1.1181 0.3333  0.1229  0.4996  0.2482  0.2793  0.1414  6.9237  1.7820 5.1835  1.3507 1.740235       2.236105  
1 1 1 3   -20 8  o 25.771  1.5432 0.0000  0.0000  ?       ?       6.6616  0.7954  ?       ?      25.771  1.5432 ?              ?         
1 1 1 3   -20 9  o 26.618  1.1405 7.0236  0.6022  6.4615  0.7920  7.7935  0.9270  25.375  1.5606 27.861  1.6636 -2.486351      2.281022  
1 1 1 3   -20 10 o 42.460  1.7871 18.195  1.5160  18.701  2.2058  17.741  2.0872  43.013  2.5640 41.907  2.4902 1.105934       3.574258  
1 1 1 3   -20 11 o 35.637  2.1315 12.804  1.5192  12.804  1.5192  ?       ?       35.637  2.1315 ?       ?      ?              ?         
1 1 1 3   -20 12 o 19.640  0.8775 3.6185  0.3300  3.0601  0.4019  4.7737  0.5781  17.470  1.1504 21.810  1.3254 -4.340418      1.754988  
1 1 1 3   -20 13 o 38.912  1.6428 15.299  1.2762  14.764  1.7427  15.918  1.8742  38.189  2.2816 39.635  2.3643 -1.446148      3.285691  
1 1 1 3   -20 14 o 52.280  2.2312 28.077  2.3326  27.761  3.2643  28.407  3.3344  51.986  3.1395 52.573  3.1713 -0.5867004     4.462455  
1 1 1 3   -20 15 o 29.727  1.2602 8.9084  0.7483  8.6245  1.0270  9.2296  1.0924  29.228  1.7570 30.227  1.8070 -0.9996071     2.520332  
1 1 1 3   -20 16 f 22.531  0.9684 5.1119  0.4364  5.0965  0.6187  5.1271  0.6155  22.497  1.3752 22.565  1.3638 -0.6885719E-01 1.936753  
1 1 1 3   -20 17 o 20.209  0.8819 4.0851  0.3544  4.3623  0.5363  3.8701  0.4723  20.809  1.2886 19.609  1.2043 1.199722       1.763716  
1 1 1 3   -20 18 o 14.097  0.6974 1.9943  0.1965  1.9169  0.2724  2.0783  0.2837  13.812  0.9860 14.382  0.9865 -0.5695553     1.394709  
1 1 1 3   -20 19 o 27.694  1.1977 7.7954  0.6626  7.5467  0.9101  8.0759  0.9665  27.231  1.6710 28.156  1.7164 -0.9251957     2.395433  
1 1 1 3   -20 20 o 19.539  0.9037 3.8375  0.3518  4.1130  0.5265  3.6152  0.4729  20.164  1.3055 18.914  1.2500 1.250555       1.807500  
1 1 1 3   -20 21 o 6.1939  1.1793 0.4081  0.1581  0.2190  0.2314  0.5735  0.2165  5.0131  1.8039 7.3747  1.5196 -2.361629      2.358602  
1 1 1 3   -20 22 o 22.608  1.0528 5.2204  0.4760  5.2449  0.6720  5.1957  0.6744  22.664  1.4825 22.553  1.4951 0.1105747      2.105518  
1 1 1 3   -20 23 o 22.687  0.9271 5.3031  0.4008  5.4352  0.5004  5.0666  0.6696  23.156  1.0805 22.217  1.5069 0.9395924      1.854210  
1 1 1 3   -20 24 o 5.4052  2.0957 0.0000  0.0000  ?       ?       0.2207  0.3240  ?       ?      5.4052  2.0957 ?              ?         
1 1 1 3   -20 27 o 11.159  1.1073 1.2884  0.2471  1.2884  0.2471  ?       ?       11.159  1.1073 ?       ?      ?              ?         
1 1 1 3   -20 28 o 2.9236  1.4479 0.0000  0.0000  ?       ?       -0.6616 0.3163  ?       ?      2.9236  1.4479 ?              ?         
1 1 1 3   -20 29 f 8.0200  1.0616 0.8507  0.2124  1.5484  0.2737  -0.2062 0.3369  12.166  1.1248 3.8736  1.8007 8.292841       2.123138  
1 1 1 3   -20 30 o 3.2223  1.5007 -0.1655 0.2353  -0.1655 0.2353  ?       ?       3.2223  1.5007 ?       ?      ?              ?         
1 1 1 3   -20 31 o 4.1440  1.3013 -0.0036 0.2010  -0.0133 0.2419  0.0179  0.3614  3.7429  1.6521 4.5450  2.0110 -0.8020866     2.602577  
1 1 1 3   -20 32 o 5.9113  1.4746 0.3586  0.2037  0.2334  0.2416  0.6667  0.3790  4.7726  1.8197 7.0499  2.3210 -2.277281      2.949289  
1 1 1 3   -19 0  o 61.270  2.5825 37.991  3.1634  37.290  4.4002  38.742  4.5511  60.691  3.6251 61.850  3.6791 -1.159134      5.165010  
1 1 1 3   -19 1  o 59.425  2.5022 35.356  2.9501  38.403  4.5293  33.110  3.8879  61.602  3.6763 57.249  3.3956 4.352222       5.004499  
1 1 1 3   -19 2  f 55.334  2.3206 30.758  2.5681  30.758  2.5681  ?       ?       55.334  2.3206 ?       ?      ?              ?         
1 1 1 3   -19 3  o 62.480  1.8586 39.257  2.3225  39.551  3.2932  38.965  3.2758  62.713  2.6256 62.246  2.6313 0.4669037      3.717203  
1 1 1 3   -19 4  o 72.593  2.1558 53.092  3.1298  52.953  4.4030  53.235  4.4497  72.499  3.0366 72.687  3.0609 -0.1884003     4.311595  
1 1 1 3   -19 5  o 25.423  1.1327 6.4699  0.5759  6.4699  0.5759  ?       ?       25.423  1.1327 ?       ?      ?              ?         
1 1 1 3   -19 6  o 86.803  2.5810 76.188  4.4805  75.796  6.2895  76.591  6.3843  86.581  3.6321 87.025  3.6681 -0.4436417     5.162101  
1 1 1 3   -19 7  o 51.830  1.5450 26.960  1.6010  27.598  2.3022  26.363  2.2278  52.423  2.1958 51.238  2.1740 1.184341       3.089956  
1 1 1 3   -19 8  o 40.575  1.5215 16.017  1.1338  17.838  2.1138  15.282  1.3434  42.111  2.5098 39.038  1.7207 3.073204       3.042942  
1 1 1 3   -19 9  f 9.4906  0.9094 0.9015  0.1726  0.9015  0.1726  ?       ?       9.4906  0.9094 ?       ?      ?              ?         
1 1 1 3   -19 10 o 18.222  0.9584 0.0000  0.0000  ?       ?       3.3237  0.3493  ?       ?      18.222  0.9584 ?              ?         
1 1 1 3   -19 11 f 44.180  1.6236 19.551  1.4103  24.884  2.0802  15.014  1.9185  49.754  2.0904 38.607  2.4847 11.14777       3.247130  
1 1 1 3   -19 12 o 43.114  1.2919 18.653  1.1123  18.258  1.5252  19.102  1.6257  42.631  1.7888 43.597  1.8645 -0.9658165     2.583822  
1 1 1 3   -19 13 o 6.5979  0.6641 0.4318  0.0868  0.4652  0.1341  0.4077  0.1139  6.8149  0.9839 6.3809  0.8922 0.4339709      1.328201  
1 1 1 3   -19 14 o 31.534  1.3433 9.9795  0.8472  9.9795  0.8472  ?       ?       31.534  1.3433 ?       ?      ?              ?         
1 1 1 3   -19 15 o 23.331  1.0202 5.4570  0.4760  5.4570  0.4760  ?       ?       23.331  1.0202 ?       ?      ?              ?         
1 1 1 3   -19 16 o 32.657  1.0039 10.661  0.6536  11.584  0.9729  9.9022  0.8823  33.936  1.4335 31.379  1.4059 2.556931       2.007849  
1 1 1 3   -19 17 o 7.8233  0.8575 0.0000  0.0000  ?       ?       0.6136  0.1342  ?       ?      7.8233  0.8575 ?              ?         
1 1 1 3   -19 18 o 14.210  0.7426 2.0239  0.2110  2.0239  0.2110  ?       ?       14.210  0.7426 ?       ?      ?              ?         
1 1 1 3   -19 19 o 11.094  0.6008 1.2493  0.1305  1.5619  0.1860  0.9465  0.1830  12.481  0.7450 9.7079  0.9428 2.773079       1.201603  
1 1 1 3   -19 20 f 30.209  1.2988 9.2222  0.7847  9.2222  0.7847  ?       ?       30.209  1.2988 ?       ?      ?              ?         
1 1 1 3   -19 21 o 19.821  0.7053 3.8368  0.2706  3.5172  0.3367  4.4196  0.4548  18.703  0.9002 20.939  1.0859 -2.236248      1.410557  
1 1 1 3   -19 22 o 7.8660  1.0635 0.6243  0.1673  0.6243  0.1673  ?       ?       7.8660  1.0635 ?       ?      ?              ?         
1 1 1 3   -19 23 o 5.4586  1.5389 0.3133  0.1752  0.3133  0.1752  ?       ?       5.4586  1.5389 ?       ?      ?              ?         
1 1 1 3   -19 24 o 10.422  0.8254 1.0298  0.1661  0.7988  0.2060  1.4596  0.2810  8.8641  1.1619 11.980  1.1726 -3.116428      1.650715  
1 1 1 3   -19 25 o 9.8328  1.0854 1.1244  0.1899  1.9769  0.2733  0.3281  0.2641  13.955  0.9792 5.7110  1.9375 8.243580       2.170821  
1 1 1 3   -19 29 o 8.1655  1.7128 0.7490  0.2781  1.0633  0.5207  0.6236  0.3289  9.0842  2.6830 7.2467  2.1297 1.837481       3.425563  
1 1 1 3   -19 30 o 6.7056  2.8038 0.4455  0.6295  0.4455  0.6295  ?       ?       6.7056  2.8038 ?       ?      ?              ?         
1 1 1 3   -19 31 o 4.7016  1.4811 -0.0421 0.3074  -1.0311 0.6422  0.2518  0.3501  4.1529  2.0582 5.2503  2.1305 -1.097387      2.962269  
1 1 1 3   -19 32 o 4.7330  1.5418 -0.0491 0.3233  -0.9213 0.7648  0.1407  0.3567  4.6457  2.2887 4.8203  2.0666 -0.1746421     3.083643  
1 1 1 3   -18 0  o 43.082  1.8771 0.0000  0.0000  ?       ?       18.600  1.6174  ?       ?      43.082  1.8771 ?              ?         
1 1 1 3   -18 1  o 52.657  1.5823 27.809  1.6662  28.133  2.3549  27.484  2.3579  52.965  2.2231 52.349  2.2521 0.6163254      3.164530  
1 1 1 3   -18 2  f 62.532  1.8604 39.244  2.3261  39.934  3.3381  38.592  3.2431  63.064  2.6466 61.999  2.6155 1.065346       3.720897  
1 1 1 3   -18 3  o 153.208 4.6059 240.572 14.113  240.174 19.918  240.973 20.000  153.086 6.5055 153.331 6.5220 -0.2452850     9.211836  
1 1 1 3   -18 4  o 35.569  1.5143 12.669  1.0772  12.669  1.0772  ?       ?       35.569  1.5143 ?       ?      ?              ?         
1 1 1 3   -18 5  o 46.788  1.4068 21.718  1.3071  23.791  1.9985  20.168  1.7279  48.716  2.0512 44.860  1.9259 3.856121       2.813575  
1 1 1 3   -18 6  o 46.554  1.3913 21.635  1.2921  22.897  1.9134  20.577  1.7518  47.795  2.0017 45.312  1.9330 2.482880       2.782689  
1 1 1 3   -18 7  o 69.971  2.0750 49.127  2.9005  50.806  4.2257  47.631  3.9885  71.096  2.9719 68.847  2.8966 2.248917       4.149985  
1 1 1 3   -18 8  o 87.432  3.1919 77.662  5.3151  76.499  8.9715  78.291  6.5976  86.758  5.1704 88.105  3.7442 -1.347664      6.383727  
1 1 1 3   -18 9  o 46.550  1.3917 21.711  1.2952  22.306  1.8630  21.155  1.8019  47.166  1.9750 45.934  1.9614 1.231861       2.783407  
1 1 1 3   -18 10 o 78.353  2.3286 61.862  3.6465  63.614  5.2784  60.262  5.0436  79.407  3.3236 77.299  3.2624 2.108139       4.657215  
1 1 1 3   -18 11 o 62.925  2.3072 39.904  2.7201  39.761  3.3097  40.202  4.7746  62.857  2.6327 62.992  3.7898 -0.1350136     4.614490  
1 1 1 3   -18 12 o 34.970  1.0742 12.185  0.7490  13.245  1.1135  11.309  1.0122  36.350  1.5316 33.590  1.5067 2.760468       2.148456  
1 1 1 3   -18 14 o 40.219  1.6865 16.244  1.3565  16.244  1.3565  ?       ?       40.219  1.6865 ?       ?      ?              ?         
1 1 1 3   -18 15 o 69.435  2.0753 48.962  2.8820  49.170  4.0888  48.757  4.0629  69.580  2.9382 69.290  2.9318 0.2903366      4.150697  
1 1 1 3   -18 16 o 51.533  2.2114 26.845  2.2792  26.845  2.2792  ?       ?       51.533  2.2114 ?       ?      ?              ?         
1 1 1 3   -18 17 o 36.085  1.5216 13.105  1.0981  13.105  1.0981  ?       ?       36.085  1.5216 ?       ?      ?              ?         
1 1 1 3   -18 18 o 12.222  0.5753 1.4813  0.1371  1.4290  0.1741  1.5668  0.2226  11.944  0.7290 12.501  0.8902 -0.5570564     1.150603  
1 1 1 3   -18 19 o 16.111  0.6272 2.5886  0.1971  2.5355  0.2512  2.6738  0.3181  15.903  0.7896 16.320  0.9747 -0.4171963     1.254421  
1 1 1 3   -18 20 o 23.724  0.7728 5.6325  0.3658  6.1719  0.5389  5.1718  0.4980  24.773  1.0877 22.676  1.0981 2.096949       1.545629  
1 1 1 3   -18 21 o 23.494  0.7809 5.4931  0.3646  6.3144  0.5523  4.8584  0.4855  25.032  1.1032 21.957  1.1056 3.075153       1.561834  
1 1 1 3   -18 22 o 10.491  1.1652 0.0000  0.0000  ?       ?       1.1110  0.2445  ?       ?      10.491  1.1652 ?              ?         
1 1 1 3   -18 23 o 13.345  0.7139 1.8177  0.1859  1.9097  0.2417  1.6845  0.2909  13.777  0.8773 12.913  1.1264 0.8632526      1.427733  
1 1 1 3   -18 24 o 15.931  0.7294 2.5747  0.2314  2.7194  0.3192  2.4145  0.3360  16.414  0.9725 15.448  1.0874 0.9656057      1.458799  
1 1 1 3   -18 25 o 3.2709  1.4440 -0.0485 0.1849  -0.0485 0.1849  ?       ?       3.2709  1.4440 ?       ?      ?              ?         
1 1 1 3   -18 26 o 13.747  0.7950 1.9149  0.2096  1.8811  0.2608  1.9766  0.3523  13.615  0.9577 13.879  1.2691 -0.2646875     1.589916  
1 1 1 3   -18 27 o 10.062  1.0598 1.2055  0.1825  1.4893  0.2300  0.7231  0.2999  12.082  0.9519 8.0415  1.8938 4.040706       2.119562  
1 1 1 3   -18 28 f 6.6126  1.5157 0.4833  0.1963  0.4833  0.1963  ?       ?       6.6126  1.5157 ?       ?      ?              ?         
1 1 1 3   -18 29 o 8.9359  1.2577 0.8390  0.2248  0.8390  0.2248  ?       ?       8.9359  1.2577 ?       ?      ?              ?         
1 1 1 3   -18 30 o 6.6471  1.2811 0.5513  0.1834  0.6796  0.2241  0.2909  0.3193  7.8350  1.4838 5.4592  2.0889 2.375728       2.562288  
1 1 1 3   -18 31 o 7.4072  1.3565 0.5742  0.1965  0.3967  0.2375  0.9595  0.3499  5.8542  1.8298 8.9601  2.0031 -3.105902      2.712985  
1 1 1 3   -18 32 o 3.8027  1.6645 0.0088  0.2408  0.0088  0.2408  ?       ?       3.8027  1.6645 ?       ?      ?              ?         
1 1 1 3   -17 0  o 62.188  1.8465 38.803  2.2959  39.615  3.2987  38.039  3.1974  62.818  2.6256 61.558  2.5971 1.259438       3.693061  
1 1 1 3   -17 1  o 63.499  1.8835 40.342  2.3862  42.363  3.5275  38.637  3.2399  64.955  2.7153 62.042  2.6110 2.912823       3.767035  
1 1 1 3   -17 2  o 36.522  1.1169 13.206  0.8102  14.628  1.2383  12.142  1.0712  38.220  1.6200 34.823  1.5381 3.396355       2.233846  
1 1 1 3   -17 3  o 35.935  1.0958 12.887  0.7861  13.648  1.1557  12.231  1.0723  36.919  1.5652 34.951  1.5340 1.968208       2.191602  
1 1 1 3   -17 4  f 97.752  2.8968 96.202  5.6539  99.915  8.2916  92.976  7.7295  99.496  4.1668 96.009  4.0254 3.487541       5.793663  
1 1 1 3   -17 5  o 80.135  2.3734 64.464  3.7976  66.993  5.5665  62.262  5.1941  81.594  3.4111 78.676  3.3010 2.917976       4.746780  
1 1 1 3   -17 6  o 42.504  1.2743 18.092  1.0830  18.484  1.5478  17.716  1.5160  42.955  1.8016 42.053  1.8025 0.9025459      2.548518  
1 1 1 3   -17 7  o 37.424  1.1321 14.020  0.8472  14.420  1.2116  13.638  1.1850  37.946  1.5965 36.902  1.6056 1.043514       2.264249  
1 1 1 3   -17 8  o 12.317  0.5857 1.4788  0.1424  1.8033  0.2234  1.2567  0.1848  13.426  0.8321 11.208  0.8244 2.217951       1.171351  
1 1 1 3   -17 9  o 48.898  1.4576 23.712  1.4146  26.028  2.1699  22.000  1.8655  50.949  2.1295 46.848  1.9910 4.100307       2.915256  
1 1 1 3   -17 10 o 34.216  1.4520 11.722  0.9937  11.722  0.9937  ?       ?       34.216  1.4520 ?       ?      ?              ?         
1 1 1 3   -17 11 o 64.789  2.7041 42.167  3.5040  42.167  3.5040  ?       ?       64.789  2.7041 ?       ?      ?              ?         
1 1 1 3   -17 12 o 36.762  1.5456 13.539  1.1364  13.539  1.1364  ?       ?       36.762  1.5456 ?       ?      ?              ?         
1 1 1 3   -17 13 o 77.945  2.3139 61.332  3.6061  62.259  5.1729  60.456  5.0298  78.512  3.2943 77.377  3.2502 1.135223       4.627772  
1 1 1 3   -17 14 o 74.197  2.2089 55.545  3.2743  57.249  4.7659  54.022  4.5062  75.263  3.1662 73.131  3.0809 2.132072       4.417744  
1 1 1 3   -17 15 o 25.473  0.8023 6.4767  0.4080  6.9771  0.5975  6.0394  0.5585  26.392  1.1320 24.555  1.1373 1.837666       1.604650  
1 1 1 3   -17 16 o 31.298  1.3245 9.8255  0.8291  9.8255  0.8291  ?       ?       31.298  1.3245 ?       ?      ?              ?         
1 1 1 3   -17 17 o 37.592  1.1490 14.188  0.8631  14.741  1.2545  13.690  1.1892  38.286  1.6384 36.899  1.6114 1.386723       2.298068  
1 1 1 3   -17 19 o 22.818  0.7323 5.1515  0.3296  4.8122  0.4264  5.6552  0.5194  21.902  0.9733 23.733  1.0943 -1.831312      1.464545  
1 1 1 3   -17 20 o 26.779  0.8512 7.2154  0.4557  7.5261  0.6476  6.9106  0.6413  27.352  1.1837 26.205  1.2236 1.147627       1.702497  
1 1 1 3   -17 21 o 16.512  0.6544 2.7330  0.2144  3.2210  0.3116  2.2939  0.2956  17.914  0.8697 15.110  0.9780 2.803562       1.308747  
1 1 1 3   -17 23 o 9.9735  0.8857 1.0007  0.1767  1.0007  0.1767  ?       ?       9.9735  0.8857 ?       ?      ?              ?         
1 1 1 3   -17 24 o 9.4283  0.9615 0.9547  0.1583  1.0134  0.1906  0.8238  0.2845  10.026  0.9503 8.8304  1.6717 1.195785       1.922917  
1 1 1 3   -17 26 o 7.7319  1.8727 0.0000  0.0000  ?       ?       0.6534  0.2869  ?       ?      7.7319  1.8727 ?              ?         
1 1 1 3   -17 27 o 9.5680  0.9118 0.7619  0.1528  0.5315  0.1753  1.4926  0.3121  7.0892  1.2835 12.047  1.2955 -4.957574      1.823652  
1 1 1 3   -17 28 o 12.936  0.7929 1.5538  0.1916  1.2734  0.2267  2.2545  0.3584  11.136  1.0178 14.736  1.2161 -3.599448      1.585806  
1 1 1 3   -17 29 o 8.6181  1.0232 0.4557  0.1638  0.0810  0.1839  1.8873  0.3595  3.8207  1.5467 13.416  1.3400 -9.594928      2.046425  
1 1 1 3   -17 30 o 6.5887  0.9910 0.5573  0.1846  1.0036  0.2219  -0.4472 0.3329  9.8095  1.1310 3.3679  1.6276 6.441639       1.981945  
1 1 1 3   -17 31 f 11.308  1.1465 1.3429  0.2593  1.3429  0.2593  ?       ?       11.308  1.1465 ?       ?      ?              ?         
1 1 1 3   -17 33 o 4.9824  1.1923 0.2020  0.1979  0.5371  0.2390  -0.5294 0.3531  6.6827  1.7628 3.2821  1.6059 3.400620       2.384611  
1 1 1 3   -16 0  o 27.872  0.9044 7.7803  0.5032  7.8788  0.6934  7.6706  0.7314  28.059  1.2357 27.684  1.3209 0.3746758      1.808810  
1 1 1 3   -16 1  o 119.239 3.5398 143.788 8.4415  144.213 11.966  143.366 11.910  119.413 5.0105 119.064 5.0015 0.3487015      7.079555  
1 1 1 3   -16 2  o 64.758  1.9206 41.903  2.4802  44.199  3.6824  39.998  3.3554  66.370  2.7741 63.146  2.6569 3.223965       3.841212  
1 1 1 3   -16 3  o 22.994  1.2051 5.2065  0.5271  5.0222  0.6463  5.5725  0.9109  22.400  1.4427 23.587  1.9308 -1.186785      2.410274  
1 1 1 3   -16 4  o 53.571  2.2790 26.214  2.2596  22.485  2.6567  35.966  4.2961  47.338  2.8062 59.805  3.5918 -12.46711      4.558032  
1 1 1 3   -16 5  o 76.169  3.2022 58.508  4.8760  59.775  7.0255  57.330  6.7730  76.959  4.5644 75.380  4.4926 1.579285       6.404471  
1 1 1 3   -16 6  o 6.9022  1.6870 0.2204  0.2089  0.1297  0.2232  0.8616  0.5936  4.5105  1.7414 9.2940  2.8899 -4.783504      3.374017  
1 1 1 3   -16 7  o 74.036  2.7108 54.268  3.6909  52.879  4.3974  57.580  6.7899  72.557  3.0303 75.514  4.4958 -2.956787      5.421688  
1 1 1 3   -16 8  o 26.275  0.8250 6.9088  0.4334  7.0994  0.6144  6.7200  0.6116  26.636  1.1532 25.914  1.1800 0.7220078      1.649961  
1 1 1 3   -16 9  o 68.744  2.0343 47.381  2.7933  49.050  4.0787  45.906  3.8335  69.878  2.9184 67.610  2.8350 2.268005       4.068701  
1 1 1 3   -16 10 o 55.972  1.6577 31.352  1.8526  32.653  2.7174  30.221  2.5324  57.052  2.3815 54.892  2.3067 2.160210       3.315443  
1 1 1 3   -16 11 o 95.263  2.8249 91.328  5.3688  95.581  7.9355  87.738  7.2908  97.282  4.0786 93.243  3.9096 4.039780       5.649733  
1 1 1 3   -16 12 f 30.767  0.9477 9.4093  0.5809  10.252  0.8698  8.7307  0.7804  32.002  1.3590 29.533  1.3212 2.469301       1.895367  
1 1 1 3   -16 13 o 63.242  1.8826 40.172  2.3809  40.700  3.4034  39.667  3.3318  63.648  2.6736 62.837  2.6512 0.8107376      3.765220  
1 1 1 3   -16 14 o 40.370  1.2051 16.252  0.9696  17.338  1.4470  15.367  1.3062  41.585  1.7398 39.155  1.6680 2.430359       2.410197  
1 1 1 3   -16 15 o 36.267  1.5243 13.184  1.1057  13.184  1.1057  ?       ?       36.267  1.5243 ?       ?      ?              ?         
1 1 1 3   -16 16 o 33.186  1.3982 11.040  0.9280  11.040  0.9280  ?       ?       33.186  1.3982 ?       ?      ?              ?         
1 1 1 3   -16 17 o 29.520  0.9017 8.6744  0.5300  9.4224  0.7966  8.0803  0.7100  30.652  1.2995 28.388  1.2505 2.263876       1.803430  
1 1 1 3   -16 18 o 86.576  5.4142 0.0000  0.0000  ?       ?       79.678  9.3748  ?       ?      86.576  5.4142 ?              ?         
1 1 1 3   -16 19 o 40.224  1.4757 16.676  1.1506  17.785  1.4872  15.022  1.8161  41.988  1.7710 38.460  2.3610 3.528870       2.951416  
1 1 1 3   -16 20 o 7.1242  0.9742 0.8388  0.1530  1.1116  0.1678  -0.5064 0.3726  10.532  0.7966 3.7166  1.7782 6.815170       1.948492  
1 1 1 3   -16 21 o 4.5177  1.9756 0.0000  0.0000  ?       ?       -0.0669 0.3385  ?       ?      4.5177  1.9756 ?              ?         
1 1 1 3   -16 22 o 4.9317  1.2363 0.2343  0.1394  0.2933  0.1497  -0.1515 0.3827  5.2926  1.3943 4.5708  2.0421 0.7217631      2.472649  
1 1 1 3   -16 23 o 25.218  1.1638 6.4814  0.5862  6.8407  0.8261  6.1170  0.8318  25.937  1.5926 24.499  1.6976 1.437914       2.327677  
1 1 1 3   -16 24 o 20.757  1.0586 4.1310  0.4263  5.8064  0.7044  3.1626  0.5355  23.891  1.4742 17.623  1.5195 6.268290       2.117109  
1 1 1 3   -16 25 o 12.074  1.1618 1.7021  0.2389  2.1227  0.3026  1.0061  0.3894  14.492  1.0441 9.6558  2.0758 4.836631       2.323571  
1 1 1 3   -16 26 o 4.0629  1.0160 0.0509  0.1464  0.3082  0.1693  -0.7129 0.2916  5.3921  1.5100 2.7337  1.3598 2.658376       2.032082  
1 1 1 3   -16 27 o 8.3435  1.1144 0.7101  0.1860  0.7101  0.1860  ?       ?       8.3435  1.1144 ?       ?      ?              ?         
1 1 1 3   -16 28 o 3.7540  1.4961 0.0861  0.1685  0.0861  0.1685  ?       ?       3.7540  1.4961 ?       ?      ?              ?         
1 1 1 3   -16 29 o 2.4196  1.1630 -0.2259 0.1640  -0.2259 0.1640  ?       ?       2.4196  1.1630 ?       ?      ?              ?         
1 1 1 3   -16 30 o 4.9003  1.3250 0.1932  0.1615  0.1580  0.1864  0.2994  0.3235  4.2531  1.6053 5.5475  2.1083 -1.294375      2.649937  
1 1 1 3   -16 31 f 3.8493  1.1886 -0.0500 0.1906  0.1539  0.2131  -0.8649 0.4260  4.3432  1.6962 3.3554  1.6656 0.9877634      2.377249  
1 1 1 3   -16 32 o 5.9326  1.2275 0.1369  0.1849  -0.1858 0.2182  0.9579  0.3481  3.0013  1.4100 8.8640  2.0097 -5.862723      2.454956  
1 1 1 3   -16 33 o 7.1757  1.7082 0.6142  0.2420  0.6142  0.2420  ?       ?       7.1757  1.7082 ?       ?      ?              ?         
1 1 1 3   -15 0  o 162.474 5.9716 273.234 18.545  279.413 23.226  262.366 30.803  165.673 7.0095 159.274 9.6698 6.399002       11.94313  
1 1 1 3   -15 1  o 70.900  2.0951 50.345  2.9672  51.997  4.3267  48.878  4.0770  71.994  3.0049 69.807  2.9202 2.186676       4.190138  
1 1 1 3   -15 2  o 18.189  0.7096 3.0643  0.2453  2.5793  0.2959  4.1304  0.4387  16.058  0.9212 20.319  1.0795 -4.261248      1.419161  
1 1 1 3   -15 3  o 92.663  2.7418 86.276  5.0799  87.740  7.2884  84.893  7.0840  93.424  3.9007 91.902  3.8541 1.522705       5.483568  
1 1 1 3   -15 4  o 55.217  1.6401 30.504  1.8096  31.508  2.6282  29.599  2.4952  56.079  2.3433 54.355  2.2953 1.723377       3.280158  
1 1 1 3   -15 5  o 140.860 4.1832 200.814 11.781  203.812 16.909  197.984 16.424  141.869 5.9594 139.851 5.8720 2.017639       8.366303  
1 1 1 3   -15 6  f 60.143  1.7812 36.141  2.1376  37.891  3.1559  34.658  2.9057  61.481  2.5665 58.805  2.4706 2.676186       3.562409  
1 1 1 3   -15 7  o 25.521  0.7997 6.4344  0.4053  7.2231  0.6201  5.8464  0.5354  26.869  1.1539 24.174  1.1074 2.695471       1.599351  
1 1 1 3   -15 8  o 19.706  0.6611 3.8107  0.2580  4.4619  0.4001  3.3475  0.3375  21.119  0.9473 18.293  0.9224 2.826395       1.322191  
1 1 1 3   -15 9  f 9.7074  0.7788 0.9426  0.1512  0.9426  0.1512  ?       ?       9.7074  0.7788 ?       ?      ?              ?         
1 1 1 3   -15 10 o 57.361  1.6980 32.915  1.9445  34.322  2.8543  31.696  2.6564  58.500  2.4395 56.223  2.3624 2.277138       3.395900  
1 1 1 3   -15 11 o 63.632  1.8824 40.573  2.3927  41.992  3.4903  39.315  3.2865  64.677  2.6983 62.588  2.6256 2.088997       3.764847  
1 1 1 3   -15 12 o 37.620  1.1274 14.139  0.8470  14.803  1.2394  13.557  1.1602  38.446  1.6118 36.794  1.5766 1.651981       2.254722  
1 1 1 3   -15 13 o 10.511  0.5116 1.0901  0.1067  1.2908  0.1613  0.9338  0.1424  11.360  0.7101 9.6619  0.7367 1.697765       1.023250  
1 1 1 3   -15 15 o 79.225  2.3534 63.072  3.7171  66.536  5.5293  60.217  5.0210  81.184  3.4054 77.266  3.2492 3.918587       4.706758  
1 1 1 3   -15 16 o 72.972  2.1656 53.691  3.1577  55.162  4.5862  52.364  4.3542  73.913  3.1024 72.031  3.0224 1.881348       4.331300  
1 1 1 3   -15 17 o 36.503  1.5340 13.364  1.1199  13.364  1.1199  ?       ?       36.503  1.5340 ?       ?      ?              ?         
1 1 1 3   -15 18 o 29.646  0.9028 8.7791  0.5340  9.3287  0.7890  8.3144  0.7254  30.498  1.2935 28.795  1.2597 1.703512       1.805512  
1 1 1 3   -15 19 o 23.253  1.0216 5.4200  0.4751  5.4200  0.4751  ?       ?       23.253  1.0216 ?       ?      ?              ?         
1 1 1 3   -15 20 o 31.455  0.9721 9.6959  0.6015  11.368  0.9628  8.6250  0.7704  33.616  1.4320 29.294  1.3149 4.322096       1.944143  
1 1 1 3   -15 21 o 8.5011  0.8250 0.5859  0.1219  0.3529  0.1415  1.2580  0.2403  5.8108  1.2531 11.191  1.0734 -5.380677      1.649943  
1 1 1 3   -15 22 o 24.800  0.8064 6.1891  0.3999  6.2248  0.5622  6.1526  0.5690  24.874  1.1301 24.726  1.1506 0.1474895      1.612718  
1 1 1 3   -15 23 o 21.977  0.7724 4.5543  0.3273  6.1518  0.5616  3.7324  0.4028  24.701  1.1367 19.253  1.0461 5.448725       1.544781  
1 1 1 3   -15 25 o 11.172  1.2538 0.0000  0.0000  ?       ?       1.2653  0.2801  ?       ?      11.172  1.2538 ?              ?         
1 1 1 3   -15 26 o 6.1836  1.9466 0.0000  0.0000  ?       ?       0.3975  0.2682  ?       ?      6.1836  1.9466 ?              ?         
1 1 1 3   -15 27 f 6.0317  1.2389 0.3735  0.1424  0.3626  0.1633  0.4081  0.2911  5.8181  1.4152 6.2452  2.0339 -0.4270620     2.477785  
1 1 1 3   -15 28 o 11.044  1.4480 0.0000  0.0000  ?       ?       1.2657  0.3198  ?       ?      11.044  1.4480 ?              ?         
1 1 1 3   -15 29 f 2.7292  1.2707 -0.1384 0.1686  -0.1384 0.1686  ?       ?       2.7292  1.2707 ?       ?      ?              ?         
1 1 1 3   -15 30 o 5.6037  1.5619 0.3476  0.1815  0.3476  0.1815  ?       ?       5.6037  1.5619 ?       ?      ?              ?         
1 1 1 3   -15 31 o 4.4590  1.6063 0.1941  0.1835  0.1941  0.1835  ?       ?       4.4590  1.6063 ?       ?      ?              ?         
1 1 1 3   -15 32 o 3.7061  1.5323 0.0688  0.1847  0.0688  0.1847  ?       ?       3.7061  1.5323 ?       ?      ?              ?         
1 1 1 3   -14 0  o 75.239  2.2223 56.677  3.3406  58.398  4.8593  55.136  4.6000  76.318  3.1836 74.161  3.1014 2.157051       4.444524  
1 1 1 3   -14 1  o 98.023  2.9046 95.879  5.6668  102.495 8.5367  90.668  7.5769  101.015 4.2255 95.031  3.9865 5.983284       5.809236  
1 1 1 3   -14 2  o 125.493 3.7096 158.215 9.2956  164.168 13.620  153.025 12.718  127.684 5.3334 123.302 5.1574 4.381760       7.419149  
1 1 1 3   -14 3  o 130.145 3.8472 170.574 10.013  172.189 14.301  169.021 14.023  130.745 5.4691 129.546 5.4123 1.198715       7.694437  
1 1 1 3   -14 4  o 157.633 4.6759 251.165 14.741  251.441 20.870  250.890 20.825  157.719 6.6163 157.548 6.6090 0.1712036      9.351718  
1 1 1 3   -14 5  o 113.019 4.7408 129.111 10.710  131.667 15.450  126.746 14.861  114.083 6.7714 111.956 6.6370 2.126991       9.481630  
1 1 1 3   -14 6  o 105.207 4.4096 111.772 9.2734  114.079 13.385  109.642 12.860  106.240 6.2992 104.175 6.1724 2.064629       8.819232  
1 1 1 3   -14 7  o 168.303 7.1978 292.000 24.225  294.880 34.603  289.233 33.925  169.091 10.232 167.516 10.126 1.574478       14.39553  
1 1 1 3   -14 8  o 91.926  3.8490 85.302  7.0734  83.825  9.8266  86.891  10.190  91.109  5.3928 92.743  5.4935 -1.634117      7.698086  
1 1 1 3   -14 9  f 113.241 4.7733 130.364 10.810  131.264 15.393  129.489 15.184  113.619 6.7741 112.862 6.7267 0.7577591      9.546584  
1 1 1 3   -14 10 o 127.992 5.4334 166.193 13.810  179.832 21.089  155.952 18.274  132.441 7.9618 123.543 7.3957 8.898216       10.86673  
1 1 1 3   -14 11 o 90.507  3.8043 82.597  6.8601  87.375  10.254  78.726  9.2296  92.833  5.5230 88.180  5.2334 4.652596       7.608626  
1 1 1 3   -14 12 o 31.550  1.3218 9.9707  0.8339  10.036  1.1900  9.9073  1.1690  31.652  1.8798 31.448  1.8587 0.2035732      2.643566  
1 1 1 3   -14 13 o 38.857  1.6227 15.139  1.2608  15.329  1.8056  14.958  1.7612  39.094  2.3093 38.620  2.2802 0.4747238      3.245304  
1 1 1 3   -14 14 o 64.993  2.7220 42.576  3.5356  43.639  5.1191  41.606  4.8891  65.762  3.8921 64.224  3.8063 1.537560       5.443911  
1 1 1 3   -14 15 o 84.049  3.5430 71.691  5.9540  72.707  8.5439  70.731  8.3018  84.619  5.0484 83.479  4.9724 1.139175       7.085993  
1 1 1 3   -14 16 o 29.032  1.2285 8.4436  0.7130  8.2615  0.9891  8.6407  1.0287  28.707  1.7228 29.357  1.7519 -0.6501770     2.457084  
1 1 1 3   -14 17 o 87.336  3.7331 78.488  6.5206  78.452  9.2216  78.524  9.2216  87.315  5.2806 87.357  5.2781 -0.4157257E-01 7.466112  
1 1 1 3   -14 18 o 45.402  1.9165 20.822  1.7402  20.710  2.4486  20.936  2.4736  45.280  2.7038 45.524  2.7168 -0.2440872     3.832972  
1 1 1 3   -14 19 o 18.912  0.9411 3.4429  0.3467  4.2445  0.5760  2.9875  0.4341  20.565  1.4004 17.259  1.2577 3.305550       1.882254  
1 1 1 3   -14 20 o 48.466  2.0771 23.897  2.0059  22.743  2.7003  25.317  2.9964  47.194  2.8608 49.737  3.0122 -2.542908      4.154264  
1 1 1 3   -14 21 o 21.899  1.0867 4.8345  0.4756  4.7770  0.6841  4.8883  0.6616  21.769  1.5712 22.029  1.5016 -0.2598362     2.173352  
1 1 1 3   -14 22 o 13.941  0.8124 1.6509  0.1776  1.4935  0.1938  2.4793  0.4445  12.204  0.7939 15.677  1.4175 -3.473066      1.624706  
1 1 1 3   -14 23 o 20.531  0.9111 4.3637  0.3550  4.6482  0.4461  3.8726  0.5861  21.499  1.0376 19.563  1.4980 1.935350       1.822275  
1 1 1 3   -14 24 o 13.044  0.8361 1.7094  0.2181  1.7094  0.2181  ?       ?       13.044  0.8361 ?       ?      ?              ?         
1 1 1 3   -14 25 o 12.471  0.7573 1.5768  0.1831  2.1139  0.2677  1.1049  0.2509  14.490  0.9237 10.452  1.2005 4.038294       1.514691  
1 1 1 3   -14 26 o 5.1204  1.0270 0.0550  0.1186  -0.1042 0.1338  0.6401  0.2564  2.4956  1.1503 7.7452  1.7017 -5.249660      2.054045  
1 1 1 3   -14 27 o 6.5427  1.0908 0.5040  0.1327  0.5742  0.1539  0.3006  0.2619  7.5232  1.0227 5.5622  1.9270 1.960927       2.181577  
1 1 1 3   -14 28 o 6.2378  1.0862 0.4959  0.1510  0.6662  0.1757  0.0151  0.2952  8.0845  1.0865 4.3910  1.8812 3.693470       2.172373  
1 1 1 3   -14 29 o 2.9906  1.4665 0.0000  0.0000  ?       ?       -0.5441 0.2982  ?       ?      2.9906  1.4665 ?              ?         
1 1 1 3   -14 30 o 9.0521  0.9927 0.7311  0.1594  0.5981  0.1815  1.1801  0.3333  7.5895  1.1954 10.515  1.5851 -2.925284      1.985352  
1 1 1 3   -14 31 o 7.5752  1.2599 0.6045  0.1909  0.6045  0.1909  ?       ?       7.5752  1.2599 ?       ?      ?              ?         
1 1 1 3   -14 32 o 4.3864  1.5997 0.1863  0.1825  0.1863  0.1825  ?       ?       4.3864  1.5997 ?       ?      ?              ?         
1 1 1 3   -14 33 o 5.4270  2.4867 0.0000  0.0000  ?       ?       -0.0681 0.6145  ?       ?      5.4270  2.4867 ?              ?         
1 1 1 3   -13 0  o 103.901 4.3832 96.493  8.2753  139.735 16.402  81.727  9.5846  117.648 6.9707 90.153  5.3158 27.49556       8.766332  
1 1 1 3   -13 1  f 305.215 13.522 993.380 82.434  1024.62 120.292 965.722 113.192 309.407 19.439 301.022 18.801 8.385376       27.04377  
1 1 1 3   -13 2  o 205.907 6.1525 428.254 25.260  448.649 37.505  411.320 34.174  210.308 8.9167 201.506 8.4796 8.802582       12.30498  
1 1 1 3   -13 3  o 233.505 6.9725 554.572 32.550  563.756 46.825  545.985 45.278  235.339 9.9483 231.671 9.7721 3.667343       13.94503  
1 1 1 3   -13 4  o 112.497 3.3233 126.833 7.4666  131.496 10.917  122.735 10.235  114.429 4.7702 110.565 4.6284 3.863792       6.646589  
1 1 1 3   -13 5  o 163.607 4.8434 270.059 15.844  274.053 22.734  266.287 22.093  164.772 6.8985 162.442 6.8003 2.329941       9.686773  
1 1 1 3   -13 6  o 61.857  1.8252 38.258  2.2554  39.502  3.2861  37.151  3.1012  62.804  2.6161 60.910  2.5457 1.894897       3.650347  
1 1 1 3   -13 7  o 66.569  1.9904 44.274  2.6458  46.591  3.8766  42.254  3.6200  68.194  2.8424 64.945  2.7870 3.248940       3.980742  
1 1 1 3   -13 8  o 137.942 4.0944 191.269 11.270  200.532 16.630  183.401 15.327  141.000 5.8972 134.884 5.6814 6.115494       8.188796  
1 1 1 3   -13 9  o 139.912 4.1445 197.617 11.595  200.240 16.609  195.123 16.194  140.809 5.8978 139.015 5.8244 1.793945       8.289042  
1 1 1 3   -13 10 o 163.159 4.8632 270.493 15.869  272.190 22.573  268.835 22.313  163.658 6.8964 162.661 6.8586 0.9972839      9.726357  
1 1 1 3   -13 11 o 161.873 4.8328 266.225 15.627  274.760 22.792  258.653 21.467  164.275 6.9370 159.471 6.7306 4.804626       9.665574  
1 1 1 3   -13 12 f 70.117  2.0703 49.311  2.9017  50.382  4.1880  48.323  4.0242  70.846  2.9557 69.388  2.8998 1.458443       4.140636  
1 1 1 3   -13 13 o 33.049  0.9897 10.932  0.6542  11.036  0.9298  10.831  0.9205  33.203  1.4002 32.894  1.3991 0.3091240      1.979455  
1 1 1 3   -13 14 o 26.350  0.8065 6.8346  0.4207  7.7542  0.6542  6.1861  0.5494  27.836  1.1751 24.863  1.1049 2.972326       1.612914  
1 1 1 3   -13 15 o 54.461  1.6110 29.579  1.7470  31.551  2.6234  28.006  2.3419  56.079  2.3390 52.844  2.2159 3.235672       3.221945  
1 1 1 3   -13 16 o 49.700  1.4735 24.737  1.4634  25.526  2.1240  24.024  2.0192  50.452  2.1050 48.948  2.0626 1.503853       2.947082  
1 1 1 3   -13 17 o 66.829  1.9805 44.970  2.6468  45.339  3.7745  44.612  3.7125  67.097  2.8127 66.561  2.7888 0.5363617      3.960914  
1 1 1 3   -13 18 o 28.926  0.8871 8.3806  0.5132  8.4824  0.7309  8.2817  0.7206  29.099  1.2560 28.753  1.2532 0.3462296      1.774216  
1 1 1 3   -13 19 o 14.452  0.6218 2.0998  0.1777  2.1524  0.2362  2.0311  0.2699  14.663  0.8053 14.241  0.9478 0.4220915      1.243683  
1 1 1 3   -13 21 o 22.896  1.0507 5.2589  0.4811  5.2589  0.4811  ?       ?       22.896  1.0507 ?       ?      ?              ?         
1 1 1 3   -13 22 o 22.542  0.7549 5.0166  0.3367  5.7056  0.5249  4.5347  0.4390  23.832  1.1013 21.252  1.0328 2.579815       1.509834  
1 1 1 3   -13 23 o 14.408  0.8185 2.0825  0.2359  2.0825  0.2359  ?       ?       14.408  0.8185 ?       ?      ?              ?         
1 1 1 3   -13 25 o 5.6232  1.0476 0.2453  0.1083  0.1568  0.1228  0.5540  0.2294  4.0173  1.3211 7.2291  1.6262 -3.211763      2.095198  
1 1 1 3   -13 26 o 7.9460  1.5939 0.1027  0.2139  1.6926  0.6673  -0.0795 0.2259  12.347  2.7707 3.5451  1.5766 8.801846       3.187843  
1 1 1 3   -13 27 o 7.8169  1.6492 0.0000  0.0000  ?       ?       0.6543  0.2498  ?       ?      7.8169  1.6492 ?              ?         
1 1 1 3   -13 28 o 6.4840  1.7046 0.4124  0.2433  -0.1671 0.7638  0.4778  0.2566  6.3409  2.8568 6.6270  1.8605 -0.2861385     3.409259  
1 1 1 3   -13 29 o 4.8497  1.4969 0.0505  0.2507  -1.1965 0.7421  0.2110  0.2663  4.6938  2.3054 5.0055  1.9100 -0.3117652     2.993830  
1 1 1 3   -13 30 o 5.1282  2.4376 -0.5414 0.6789  -0.5414 0.6789  ?       ?       5.1282  2.4376 ?       ?      ?              ?         
1 1 1 3   -13 31 o 8.7247  1.1316 1.0549  0.1866  1.5174  0.2349  0.2632  0.3074  12.129  0.9684 5.3203  2.0456 6.808909       2.263209  
1 1 1 3   -13 32 o 3.1686  1.5693 0.0000  0.0000  ?       ?       -0.7445 0.3718  ?       ?      3.1686  1.5693 ?              ?         
1 1 1 3   -13 33 o 2.6589  1.2486 -0.1538 0.1706  -0.1538 0.1706  ?       ?       2.6589  1.2486 ?       ?      ?              ?         
1 1 1 3   -12 0  o 161.676 4.7862 262.313 15.445  272.596 22.730  253.492 21.051  164.593 6.9048 158.760 6.6298 5.833801       9.572392  
1 1 1 3   -12 1  f 129.177 5.3964 167.474 13.942  167.474 13.942  ?       ?       129.177 5.3964 ?       ?      ?              ?         
1 1 1 3   -12 3  f 151.771 4.4796 231.444 13.595  233.834 19.437  229.155 19.022  152.533 6.3715 151.009 6.2984 1.524933       8.959152  
1 1 1 3   -12 4  o 98.177  2.8919 95.890  5.6464  103.004 8.5503  90.388  7.5192  101.376 4.2171 94.978  3.9584 6.397980       5.783853  
1 1 1 3   -12 5  o 101.598 2.9933 103.105 6.0656  108.251 8.9890  98.803  8.2188  103.911 4.3253 99.284  4.1390 4.627617       5.986634  
1 1 1 3   -12 6  o 150.180 4.4299 226.816 13.303  229.554 19.040  224.204 18.595  151.060 6.3021 149.299 6.2274 1.760345       8.859811  
1 1 1 3   -12 7  o 220.111 6.5560 490.667 28.816  509.128 42.202  474.542 39.442  223.928 9.4230 216.293 9.1177 7.635544       13.11199  
1 1 1 3   -12 8  o 58.360  1.7211 33.901  1.9999  36.120  3.0056  32.138  2.6790  60.062  2.5020 56.659  2.3641 3.403130       3.442281  
1 1 1 3   -12 9  o 122.559 3.6209 151.097 8.8748  152.419 12.653  149.817 12.451  123.084 5.1399 122.034 5.1016 1.049660       7.241875  
1 1 1 3   -12 10 o 88.381  2.6039 78.177  4.5929  81.487  6.7660  75.347  6.2547  90.106  3.7545 86.656  3.6089 3.449135       5.207722  
1 1 1 3   -12 11 o 34.299  1.0308 11.411  0.6919  13.526  1.1295  10.140  0.8754  36.764  1.5362 31.834  1.3749 4.929457       2.061576  
1 1 1 3   -12 12 o 121.147 3.5952 147.710 8.6898  154.656 12.840  141.839 11.804  123.743 5.1880 118.551 4.9785 5.191521       7.190317  
1 1 1 3   -12 13 o 45.226  1.3457 20.245  1.2071  22.327  1.8582  18.725  1.5877  47.211  1.9680 43.241  1.8359 3.970463       2.691362  
1 1 1 3   -12 14 o 53.336  1.5783 28.431  1.6799  29.821  2.4773  27.248  2.2859  54.537  2.2712 52.136  2.1922 2.400875       3.156591  
1 1 1 3   -12 15 f 7.2246  0.9802 0.0000  0.0000  ?       ?       0.5222  0.1416  ?       ?      7.2246  0.9802 ?              ?         
1 1 1 3   -12 16 o 107.950 3.2106 117.836 6.9272  120.487 10.017  115.406 9.5903  109.098 4.5907 106.801 4.4898 2.296799       6.421274  
1 1 1 3   -12 17 o 17.920  0.6300 3.2073  0.2256  3.3744  0.3272  3.0558  0.3115  18.364  0.8908 17.476  0.8913 0.8886490      1.260093  
1 1 1 3   -12 19 o 16.398  0.6221 2.6637  0.2006  2.5463  0.2586  2.8414  0.3180  15.950  0.8107 16.847  0.9439 -0.8963842     1.244235  
1 1 1 3   -12 20 o 24.925  0.8108 6.2125  0.4032  6.4341  0.5954  6.0248  0.5480  25.333  1.1751 24.517  1.1176 0.8159695      1.621664  
1 1 1 3   -12 21 o 11.328  0.9809 0.0000  0.0000  ?       ?       1.2865  0.2222  ?       ?      11.328  0.9809 ?              ?         
1 1 1 3   -12 22 o 15.510  0.6326 2.4007  0.1954  2.7394  0.2863  2.1055  0.2673  16.530  0.8659 14.490  0.9224 2.040500       1.265197  
1 1 1 3   -12 23 o 21.654  0.7452 4.6123  0.3181  5.3125  0.5045  4.1500  0.4099  22.985  1.0974 20.324  1.0084 2.661268       1.490364  
1 1 1 3   -12 24 o 13.255  0.6463 1.7696  0.1708  1.9314  0.2413  1.6072  0.2417  13.866  0.8700 12.643  0.9559 1.223099       1.292545  
1 1 1 3   -12 25 o 4.9217  1.7040 0.0000  0.0000  ?       ?       0.2242  0.2047  ?       ?      4.9217  1.7040 ?              ?         
1 1 1 3   -12 26 o 26.366  1.2885 7.0518  0.6795  7.0518  0.6795  ?       ?       26.366  1.2885 ?       ?      ?              ?         
1 1 1 3   -12 27 o 7.6077  0.8590 0.5837  0.1307  0.5837  0.1307  ?       ?       7.6077  0.8590 ?       ?      ?              ?         
1 1 1 3   -12 28 o 8.0266  0.8301 0.6513  0.1333  0.6513  0.1333  ?       ?       8.0266  0.8301 ?       ?      ?              ?         
1 1 1 3   -12 30 o 10.379  1.0646 1.2311  0.1921  2.3984  0.2896  0.3140  0.2567  15.285  0.9474 5.4720  1.9068 9.813339       2.129156  
1 1 1 3   -12 31 o 3.9803  1.1806 0.0687  0.1372  0.0653  0.1557  0.0805  0.2898  3.4921  1.4194 4.4685  1.8870 -0.9763231     2.361284  
1 1 1 3   -12 32 o 8.9119  1.0264 0.9076  0.1606  0.9779  0.1952  0.7600  0.2828  9.7070  1.0052 8.1168  1.7899 1.590178       2.052816  
1 1 1 3   -12 33 o 2.1577  1.0567 -0.2771 0.1539  -0.2771 0.1539  ?       ?       2.1577  1.0567 ?       ?      ?              ?         
1 1 1 3   -11 0  o 149.597 4.4132 224.558 13.201  227.695 18.923  221.585 18.424  150.611 6.2822 148.583 6.1998 2.027023       8.826321  
1 1 1 3   -11 1  o 116.747 3.4364 135.854 7.9897  144.336 11.984  129.066 10.720  120.004 4.9930 113.491 4.7229 6.512047       6.872809  
1 1 1 3   -11 2  o 233.394 6.9146 548.577 32.240  566.303 46.970  532.787 44.332  236.926 9.9125 229.862 9.6431 7.064026       13.82922  
1 1 1 3   -11 3  o 255.935 7.5967 661.848 38.880  668.351 55.564  655.610 54.422  257.151 10.804 254.718 10.683 2.432907       15.19350  
1 1 1 3   -11 4  o 161.426 6.8024 261.749 21.961  261.749 21.961  ?       ?       161.426 6.8024 ?       ?      ?              ?         
1 1 1 3   -11 5  o 51.687  1.5349 26.716  1.5863  27.304  2.2747  26.159  2.2133  52.241  2.1772 51.134  2.1642 1.107189       3.069824  
1 1 1 3   -11 6  o 223.711 6.6404 504.254 29.654  524.601 43.589  486.724 40.459  227.860 9.5649 219.562 9.2136 8.298706       13.28076  
1 1 1 3   -11 7  o 113.929 6.7203 130.538 15.313  130.538 15.313  ?       ?       113.929 6.7203 ?       ?      ?              ?         
1 1 1 3   -11 8  o 66.505  1.9616 44.163  2.6040  46.052  3.8315  42.542  3.5498  67.822  2.8247 65.188  2.7227 2.633339       3.923264  
1 1 1 3   -11 9  o 173.823 5.1515 305.013 17.907  308.239 25.561  301.904 25.094  174.719 7.3150 172.928 7.2555 1.791489       10.30295  
1 1 1 3   -11 10 o 38.852  1.1536 15.084  0.8953  14.737  1.2307  15.474  1.3048  38.378  1.6034 39.325  1.6589 -0.9471550     2.307157  
1 1 1 3   -11 11 o 98.197  2.8961 96.702  5.6819  99.690  8.2658  94.026  7.8234  99.627  4.1484 96.766  4.0424 2.861015       5.792223  
1 1 1 3   -11 12 o 113.497 3.3624 129.342 7.6144  135.619 11.247  124.032 10.346  116.014 4.8474 110.979 4.6611 5.034760       6.724864  
1 1 1 3   -11 13 o 46.912  1.3886 21.753  1.2902  24.058  1.9999  20.110  1.6887  49.010  2.0403 44.815  1.8840 4.195759       2.777100  
1 1 1 3   -11 14 o 102.445 3.0344 105.705 6.2113  108.562 9.0228  103.132 8.5633  103.748 4.3485 101.143 4.2333 2.605225       6.068767  
1 1 1 3   -11 15 o 54.047  1.5969 29.272  1.7253  29.819  2.4877  28.765  2.3949  54.532  2.2809 53.563  2.2356 0.9692688      3.193793  
1 1 1 3   -11 16 o 26.495  0.8098 6.8871  0.4233  7.8622  0.6688  6.2351  0.5468  28.028  1.1931 24.961  1.0954 3.066360       1.619645  
1 1 1 3   -11 17 o 75.382  2.2316 57.066  3.3603  55.298  4.6139  59.063  4.9037  74.147  3.1113 76.617  3.2001 -2.470276      4.463293  
1 1 1 3   -11 18 o 69.202  2.0542 48.186  2.8405  49.551  4.1252  46.956  3.9170  70.127  2.9412 68.278  2.8684 1.848503       4.108355  
1 1 1 3   -11 19 o 28.948  0.8905 8.3449  0.5134  8.9237  0.7701  7.8819  0.6888  29.845  1.2902 28.051  1.2278 1.793686       1.781048  
1 1 1 3   -11 20 o 15.483  0.6384 2.3195  0.1943  2.9184  0.3104  1.9334  0.2492  17.071  0.9090 13.895  0.8966 3.176216       1.276775  
1 1 1 3   -11 22 o 43.071  1.3002 18.660  1.1161  19.688  1.6648  17.821  1.5041  44.132  1.8862 42.010  1.7902 2.122601       2.600468  
1 1 1 3   -11 23 o 6.7869  1.3941 0.0000  0.0000  ?       ?       0.4813  0.1827  ?       ?      6.7869  1.3941 ?              ?         
1 1 1 3   -11 24 o 14.764  0.6441 2.1739  0.1895  2.4403  0.2810  1.9518  0.2566  15.588  0.9013 13.940  0.9205 1.648482       1.288224  
1 1 1 3   -11 25 o 17.574  0.6866 3.0361  0.2383  3.5969  0.3746  2.6548  0.3089  18.904  0.9908 16.245  0.9508 2.658916       1.373234  
1 1 1 3   -11 26 o 12.167  1.0005 0.0000  0.0000  ?       ?       1.4922  0.2434  ?       ?      12.167  1.0005 ?              ?         
1 1 1 3   -11 27 o 10.852  0.7332 1.2633  0.1493  1.5045  0.1940  0.9129  0.2338  12.226  0.7934 9.4791  1.2332 2.746399       1.466317  
1 1 1 3   -11 28 o 13.823  1.0698 0.0000  0.0000  ?       ?       1.9442  0.2957  ?       ?      13.823  1.0698 ?              ?         
1 1 1 3   -11 29 o 10.919  0.6932 0.9474  0.1302  0.7283  0.1455  1.8232  0.2910  8.4783  0.8582 13.361  1.0889 -4.882255      1.386446  
1 1 1 3   -11 30 o 5.7609  0.9531 0.4454  0.1198  0.5959  0.1393  0.0167  0.2351  7.6298  0.9128 3.8921  1.6734 3.737758       1.906193  
1 1 1 3   -11 31 o 10.542  1.0801 1.3297  0.1941  2.0774  0.2714  0.5464  0.2778  14.209  0.9552 6.8749  1.9376 7.333959       2.160212  
1 1 1 3   -11 32 o 5.7361  0.8764 -0.0503 0.1345  -0.3714 0.1542  0.9696  0.2748  1.9847  0.9875 9.4874  1.4482 -7.502679      1.752790  
1 1 1 3   -11 33 o 4.0232  1.4893 0.1535  0.1589  0.1535  0.1589  ?       ?       4.0232  1.4893 ?       ?      ?              ?         
1 1 1 3   -10 0  o 229.934 6.7910 531.545 31.214  541.673 45.004  522.158 43.330  232.030 9.6979 227.839 9.5088 4.191330       13.58190  
1 1 1 3   -10 1  o 95.545  2.8221 90.624  5.3586  97.895  8.1506  85.089  7.1115  98.889  4.1211 92.201  3.8566 6.688362       5.644156  
1 1 1 3   -10 2  o 105.247 3.0943 110.468 6.4932  116.199 9.6507  105.729 8.7769  107.728 4.4792 102.766 4.2703 4.962166       6.188621  
1 1 1 3   -10 3  o 160.748 4.7300 258.639 15.184  267.845 22.222  250.578 20.794  163.418 6.7992 158.078 6.5773 5.340149       9.459915  
1 1 1 3   -10 4  o 426.826 12.818 1860.57 109.337 1906.20 158.425 1819.07 151.088 431.703 18.349 421.948 17.904 9.755463       25.63628  
1 1 1 3   -10 5  o 224.729 6.6419 508.095 29.841  517.276 42.934  499.515 41.504  226.680 9.4702 222.778 9.3152 3.901352       13.28376  
1 1 1 3   -10 6  o 184.037 7.7218 338.384 28.173  370.072 43.437  315.372 37.015  191.317 11.352 176.757 10.471 14.55972       15.44369  
1 1 1 3   -10 7  o 259.769 15.607 0.0000  0.0000  ?       ?       691.415 81.082  ?       ?      259.769 15.607 ?              ?         
1 1 1 3   -10 8  o 137.828 5.7696 188.876 15.735  174.992 20.533  208.635 24.494  131.820 7.7882 143.836 8.5146 -12.01627      11.53922  
1 1 1 3   -10 9  o 69.704  2.9059 48.652  4.0477  47.608  5.5894  49.803  5.8694  68.920  4.0550 70.487  4.1635 -1.566170      5.811809  
1 1 1 3   -10 10 o 140.419 8.3339 199.599 23.405  199.599 23.405  ?       ?       140.419 8.3339 ?       ?      ?              ?         
1 1 1 3   -10 11 o 137.064 5.7732 188.824 15.706  205.165 24.058  176.686 20.734  142.107 8.4649 132.020 7.8527 10.08684       11.54640  
1 1 1 3   -10 12 o 23.421  1.0275 5.4833  0.4810  5.7588  0.6913  5.2247  0.6697  23.991  1.4406 22.851  1.4654 1.139782       2.054944  
1 1 1 3   -10 13 o 88.360  3.7009 78.734  6.5349  80.679  9.4717  76.967  9.0279  89.390  5.2980 87.330  5.1689 2.060013       7.401742  
1 1 1 3   -10 14 o 89.612  3.7616 80.947  6.7236  77.790  9.1167  84.712  9.9557  87.726  5.1961 91.499  5.4404 -3.772942      7.523105  
1 1 1 3   -10 15 o 40.168  1.6837 15.914  1.3359  17.838  2.0984  14.603  1.7322  42.171  2.4880 38.165  2.2693 4.005615       3.367486  
1 1 1 3   -10 16 o 100.392 4.2511 102.520 8.5164  107.141 12.562  98.589  11.585  102.439 6.1313 98.344  5.8903 4.095375       8.502214  
1 1 1 3   -10 17 o 63.938  2.3284 40.669  2.7615  42.397  4.9819  39.903  3.3178  64.834  3.8420 63.042  2.6314 1.792324       4.656800  
1 1 1 3   -10 18 o 16.656  0.6850 2.7368  0.2222  2.9448  0.3634  2.6126  0.2808  17.153  1.0592 16.159  0.8688 0.9940033      1.369957  
1 1 1 3   -10 19 o 17.777  0.6534 3.1431  0.2311  3.3497  0.3490  2.9819  0.3083  18.294  0.9540 17.261  0.8930 1.032644       1.306734  
1 1 1 3   -10 20 o 30.349  1.3488 9.2353  0.8187  9.2353  0.8187  ?       ?       30.349  1.3488 ?       ?      ?              ?         
1 1 1 3   -10 21 o 76.975  2.3165 60.554  3.5662  60.875  5.0717  60.241  5.0154  77.172  3.2860 76.779  3.2661 0.3931503      4.633070  
1 1 1 3   -10 22 o 10.520  0.6604 1.0880  0.1314  1.6716  0.2022  0.6619  0.1728  12.918  0.7828 8.1222  1.0639 4.795455       1.320799  
1 1 1 3   -10 23 f 24.355  0.8028 5.9075  0.3877  6.3564  0.5963  5.5787  0.5103  25.144  1.1857 23.566  1.0826 1.577845       1.605619  
1 1 1 3   -10 25 o 12.401  0.6441 1.5446  0.1583  1.8380  0.2297  1.2794  0.2184  13.525  0.8493 11.276  0.9685 2.248673       1.288154  
1 1 1 3   -10 26 o 13.827  0.9343 0.0000  0.0000  ?       ?       1.9250  0.2584  ?       ?      13.827  0.9343 ?              ?         
1 1 1 3   -10 28 o 7.4897  1.4802 0.0000  0.0000  ?       ?       0.5972  0.2138  ?       ?      7.4897  1.4802 ?              ?         
1 1 1 3   -10 29 o 6.8896  1.6417 0.0000  0.0000  ?       ?       0.5152  0.2233  ?       ?      6.8896  1.6417 ?              ?         
1 1 1 3   -10 30 o 6.4985  0.8633 0.6335  0.1169  0.9077  0.1386  -0.0406 0.2174  9.4587  0.7328 3.5384  1.5634 5.920280       1.726608  
1 1 1 3   -10 31 o 11.254  0.6735 1.2840  0.1516  1.2840  0.1516  ?       ?       11.254  0.6735 ?       ?      ?              ?         
1 1 1 3   -10 32 o 14.338  1.0030 2.1307  0.2876  2.1307  0.2876  ?       ?       14.338  1.0030 ?       ?      ?              ?         
1 1 1 3   -9  0  o 78.272  3.2630 60.994  5.0858  64.938  7.6338  57.846  6.8198  80.532  4.7396 76.013  4.4859 4.519226       6.525925  
1 1 1 3   -9  1  o 319.193 13.516 1040.74 86.285  1039.14 121.744 1042.37 122.309 318.956 19.085 319.430 19.145 -0.4737854     27.03246  
1 1 1 3   -9  2  o 295.227 12.468 882.463 73.287  939.098 110.126 837.443 98.186  303.526 18.141 286.929 17.110 16.59747       24.93684  
1 1 1 3   -9  3  o 278.603 8.2337 782.218 45.876  788.113 65.290  776.469 64.475  279.634 11.674 277.572 11.614 2.062195       16.46733  
1 1 1 3   -9  4  o 138.010 4.0576 190.487 11.184  196.957 16.346  184.793 15.336  140.205 5.8294 135.815 5.6459 4.390518       8.115290  
1 1 1 3   -9  5  o 91.431  2.7207 83.625  4.9735  85.435  7.1443  81.923  6.9280  92.390  3.8663 90.473  3.8288 1.917816       5.441350  
1 1 1 3   -9  6  o 166.013 4.8844 276.142 16.203  283.431 23.516  269.554 22.357  168.090 6.9952 163.936 6.8188 4.153549       9.768789  
1 1 1 3   -9  7  o 150.609 6.3924 0.0000  0.0000  ?       ?       227.537 19.255  ?       ?      150.609 6.3924 ?              ?         
1 1 1 3   -9  8  o 26.108  0.8081 6.8178  0.4219  6.9930  0.5976  6.6438  0.5957  26.443  1.1299 25.774  1.1555 0.6687946      1.616168  
1 1 1 3   -9  9  o 110.194 3.2434 121.705 7.1475  122.832 10.186  120.612 10.032  110.696 4.6009 109.692 4.5729 1.003555       6.486837  
1 1 1 3   -9  10 o 91.368  3.7963 83.650  6.9373  83.650  6.9373  ?       ?       91.368  3.7963 ?       ?      ?              ?         
1 1 1 3   -9  11 f 171.976 5.0938 298.364 17.508  305.332 25.338  291.997 24.220  173.877 7.2861 170.075 7.1203 3.801605       10.18754  
1 1 1 3   -9  12 o 68.947  2.0270 47.609  2.7942  48.385  4.0108  46.878  3.8950  69.491  2.8858 68.403  2.8471 1.088921       4.053916  
1 1 1 3   -9  13 o 49.869  1.4690 24.878  1.4642  25.489  2.1182  24.319  2.0261  50.454  2.0992 49.284  2.0555 1.170429       2.937994  
1 1 1 3   -9  14 o 107.529 3.1826 116.446 6.8426  118.355 9.8151  114.641 9.5443  108.381 4.5281 106.676 4.4735 1.704437       6.365166  
1 1 1 3   -9  15 o 184.914 5.5763 351.412 20.618  346.844 28.790  356.220 29.541  183.713 7.8356 186.115 7.9362 -2.401932      11.15253  
1 1 1 3   -9  16 f 73.911  2.2166 54.874  3.2739  54.006  4.5238  55.829  4.7441  73.303  3.0857 74.518  3.1832 -1.215065      4.433290  
1 1 1 3   -9  17 o 48.706  1.4432 23.635  1.3989  25.219  2.1078  22.387  1.8702  50.153  2.1014 47.260  1.9786 2.892944       2.886342  
1 1 1 3   -9  18 o 20.043  0.6861 3.9380  0.2716  4.5410  0.4275  3.5300  0.3516  21.302  1.0034 18.783  0.9360 2.519531       1.372212  
1 1 1 3   -9  19 o 23.366  0.8946 5.5208  0.4110  5.7939  0.5420  5.1513  0.6303  24.056  1.1266 22.675  1.3899 1.380404       1.789171  
1 1 1 3   -9  20 o 14.102  0.6690 2.0155  0.1851  2.1365  0.2438  1.8508  0.2844  14.610  0.8343 13.595  1.0460 1.015422       1.337934  
1 1 1 3   -9  21 f 23.196  0.9932 5.3568  0.4584  5.8314  0.6925  4.9867  0.6115  24.101  1.4367 22.291  1.3717 1.809984       1.986405  
1 1 1 3   -9  22 o 31.223  1.3243 9.4083  0.7992  11.545  1.3586  8.2776  0.9883  33.791  2.0103 28.654  1.7246 5.137070       2.648675  
1 1 1 3   -9  23 o 7.7704  0.6317 0.5509  0.0887  0.4878  0.1027  0.7362  0.1759  6.9772  0.7360 8.5636  1.0269 -1.586395      1.263412  
1 1 1 3   -9  24 o 24.256  1.0379 5.9325  0.5029  6.1872  0.7334  5.7064  0.6909  24.744  1.4819 23.768  1.4535 0.9762268      2.075754  
1 1 1 3   -9  25 o 3.5451  0.7376 0.1228  0.0775  0.2368  0.0873  -0.2992 0.1680  4.7700  0.9487 2.3202  1.1297 2.449821       1.475228  
1 1 1 3   -9  26 o 15.310  0.6824 2.3598  0.2087  2.3308  0.2875  2.3920  0.3034  15.213  0.9451 15.406  0.9847 -0.1938658     1.364857  
1 1 1 3   -9  27 o 4.2154  0.9070 0.1891  0.0792  0.2128  0.0907  0.1129  0.1624  4.5017  1.0292 3.9291  1.4937 0.5726404      1.813927  
1 1 1 3   -9  28 o 10.302  0.7526 1.0698  0.1551  1.0698  0.1551  ?       ?       10.302  0.7526 ?       ?      ?              ?         
1 1 1 3   -9  29 o 11.234  0.6984 1.2993  0.1532  1.6329  0.2179  0.9733  0.2154  12.701  0.8578 9.7677  1.1025 2.933542       1.396895  
1 1 1 3   -9  30 o 12.032  0.8620 1.3977  0.1900  2.4720  0.3125  0.7685  0.2392  15.516  1.0072 8.5483  1.3992 6.968084       1.723970  
1 1 1 3   -9  31 o 8.5216  1.0661 1.0016  0.1611  1.3885  0.2002  0.2912  0.2712  11.657  0.8586 5.3865  1.9516 6.270099       2.132107  
1 1 1 3   -9  32 f 3.9156  1.6884 0.0000  0.0000  ?       ?       0.0231  0.2406  ?       ?      3.9156  1.6884 ?              ?         
1 1 1 3   -8  0  o 251.098 7.4511 636.196 37.418  632.024 52.656  640.451 53.182  250.270 10.520 251.926 10.555 -1.655441      14.90224  
1 1 1 3   -8  1  o 73.827  2.1809 54.547  3.2201  54.703  4.5754  54.394  4.5326  73.931  3.0944 73.723  3.0741 0.2084122      4.361789  
1 1 1 3   -8  2  o 130.840 3.8561 171.469 10.084  175.433 14.587  167.842 13.956  132.283 5.5136 129.397 5.3925 2.886398       7.712264  
1 1 1 3   -8  3  o 162.118 4.7730 263.112 15.447  273.535 22.698  254.121 21.082  165.092 6.8744 159.145 6.6234 5.946152       9.546019  
1 1 1 3   -8  4  o 102.919 3.0244 105.881 6.2174  109.328 9.0744  102.831 8.5357  104.493 4.3421 101.345 4.2112 3.148567       6.048807  
1 1 1 3   -8  5  o 163.090 4.8119 265.734 15.652  279.649 23.201  254.111 21.205  166.984 6.9470 159.196 6.6601 7.788528       9.623810  
1 1 1 3   -8  6  o 168.869 4.9708 285.460 16.764  295.168 24.507  276.922 22.983  171.555 7.1427 166.183 6.9149 5.371841       9.941536  
1 1 1 3   -8  7  o 102.769 6.0370 105.850 12.408  105.850 12.408  ?       ?       102.769 6.0370 ?       ?      ?              ?         
1 1 1 3   -8  8  o 136.288 4.0072 186.010 10.914  181.797 15.086  190.638 15.811  134.675 5.6008 137.902 5.7325 -3.227921      8.014400  
1 1 1 3   -8  9  o 83.833  2.4825 70.139  4.1536  73.748  6.1213  67.060  5.6545  85.824  3.5662 81.842  3.4545 3.981285       4.965028  
1 1 1 3   -8  10 o 48.692  2.0377 23.721  1.9844  23.721  1.9844  ?       ?       48.692  2.0377 ?       ?      ?              ?         
1 1 1 3   -8  11 o 88.621  2.6081 78.698  4.6224  79.179  6.5830  78.229  6.4922  88.888  3.7030 88.355  3.6739 0.5332947      5.216298  
1 1 1 3   -8  12 o 128.170 3.7841 165.261 9.7000  166.037 13.781  164.499 13.656  128.466 5.3636 127.873 5.3396 0.5927429      7.568280  
1 1 1 3   -8  13 o 121.326 3.5853 148.057 8.6943  145.059 12.043  151.321 12.565  120.052 5.0157 122.599 5.1244 -2.546394      7.170519  
1 1 1 3   -8  14 o 135.423 4.0226 185.381 10.892  182.534 15.167  188.411 15.650  134.362 5.6440 136.484 5.7334 -2.121933      8.045290  
1 1 1 3   -8  15 o 42.404  1.2619 17.933  1.0665  18.841  1.5888  17.188  1.4389  43.376  1.8314 41.432  1.7364 1.944122       2.523708  
1 1 1 3   -8  16 o 87.661  2.5893 77.286  4.5356  79.310  6.5825  75.457  6.2584  88.744  3.7087 86.577  3.6143 2.166885       5.178578  
1 1 1 3   -8  17 o 79.239  2.3457 63.000  3.7080  65.843  5.4827  60.603  5.0338  80.871  3.3898 77.608  3.2431 3.262604       4.691334  
1 1 1 3   -8  18 o 56.556  1.6778 32.049  1.8956  31.192  2.6072  33.009  2.7612  55.758  2.3379 57.354  2.4071 -1.595425      3.355592  
1 1 1 3   -8  19 o 69.391  2.0595 48.484  2.8564  49.542  4.1279  47.513  3.9568  70.111  2.9438 68.672  2.8809 1.439011       4.118966  
1 1 1 3   -8  21 o 24.317  1.0966 0.0000  0.0000  ?       ?       5.9261  0.5333  ?       ?      24.317  1.0966 ?              ?         
1 1 1 3   -8  22 f 30.174  0.9690 9.0750  0.5781  9.6282  0.8980  8.6835  0.7554  30.944  1.4511 29.404  1.2846 1.539755       1.937990  
1 1 1 3   -8  23 o 16.124  0.6385 2.6042  0.2058  2.4687  0.2860  2.7496  0.2962  15.689  0.9114 16.559  0.8945 -0.8695698     1.277053  
1 1 1 3   -8  24 o 24.087  1.2191 5.8430  0.5873  5.8430  0.5873  ?       ?       24.087  1.2191 ?       ?      ?              ?         
1 1 1 3   -8  25 o 11.031  0.7233 1.2210  0.1596  1.2210  0.1596  ?       ?       11.031  0.7233 ?       ?      ?              ?         
1 1 1 3   -8  26 f 15.992  1.0912 0.0000  0.0000  ?       ?       2.5817  0.3490  ?       ?      15.992  1.0912 ?              ?         
1 1 1 3   -8  27 o 16.702  0.6707 2.8680  0.2147  3.0225  0.2719  2.6124  0.3497  17.333  0.7845 16.070  1.0882 1.263077       1.341445  
1 1 1 3   -8  28 o 12.440  0.6228 1.6049  0.1484  2.1409  0.2106  1.0763  0.2091  14.580  0.7222 10.301  1.0150 4.278171       1.245689  
1 1 1 3   -8  29 o 5.7848  0.9010 0.3450  0.0810  0.3433  0.0889  0.3532  0.1964  5.8313  0.7621 5.7382  1.6328 0.9310102E-01  1.801920  
1 1 1 3   -8  30 o 1.8734  0.8770 -0.0783 0.0819  -0.0783 0.0819  ?       ?       1.8734  0.8770 ?       ?      ?              ?         
1 1 1 3   -8  31 o 12.329  0.6644 1.5396  0.1638  1.5396  0.1638  ?       ?       12.329  0.6644 ?       ?      ?              ?         
1 1 1 3   -8  32 o 5.8704  0.9791 0.2867  0.0913  0.2309  0.0998  0.5735  0.2261  4.6183  1.0956 7.1226  1.6230 -2.504303      1.958166  
1 1 1 3   -7  0  o 89.194  2.6254 79.475  4.6725  83.096  6.8970  76.402  6.3524  91.063  3.7869 87.326  3.6372 3.737778       5.250713  
1 1 1 3   -7  1  o 155.730 4.6021 243.817 14.324  249.252 20.714  238.836 19.830  157.381 6.5809 154.079 6.4350 3.302322       9.204216  
1 1 1 3   -7  2  o 154.104 4.5471 238.858 14.014  240.406 19.948  237.350 19.691  154.593 6.4519 153.614 6.4093 0.9795685      9.094270  
1 1 1 3   -7  3  o 130.135 5.4423 169.589 14.095  180.962 21.235  160.631 18.847  133.982 7.9244 126.289 7.4617 7.693176       10.88454  
1 1 1 3   -7  4  o 349.992 15.220 1283.62 106.515 1299.73 152.482 1268.27 148.852 352.037 21.657 347.948 21.390 4.088806       30.43952  
1 1 1 3   -7  5  o 252.998 10.684 649.851 53.947  677.942 79.452  625.823 73.482  257.970 15.400 248.026 14.813 9.944031       21.36778  
1 1 1 3   -7  6  o 96.044  3.9973 91.413  7.6119  99.961  11.731  85.197  10.004  99.872  5.8729 92.216  5.4243 7.655312       7.994582  
1 1 1 3   -7  7  o 300.422 10.918 920.284 62.511  896.338 105.043 933.415 77.784  296.744 17.699 304.100 12.789 -7.356049      21.83641  
1 1 1 3   -7  8  o 77.771  2.2971 60.523  3.5727  60.486  5.0770  60.560  5.0285  77.747  3.2651 77.795  3.2319 -0.4777527E-01 4.594132  
1 1 1 3   -7  9  o 116.669 3.4295 136.354 8.0013  137.698 11.425  135.060 11.209  117.232 4.8728 116.106 4.8271 1.126495       6.858938  
1 1 1 3   -7  10 o 179.518 5.2968 324.178 19.016  322.021 26.711  326.395 27.079  178.916 7.4646 180.120 7.5169 -1.203552      10.59360  
1 1 1 3   -7  11 o 94.730  2.7930 89.902  5.2907  91.159  7.5720  88.703  7.3956  95.376  3.9695 94.084  3.9303 1.291679       5.586086  
1 1 1 3   -7  12 o 39.350  1.4247 15.526  1.0606  15.402  1.8209  15.590  1.3047  39.225  2.3211 39.474  1.6526 -0.2491379     2.849321  
1 1 1 3   -7  13 o 124.651 5.2417 157.054 13.043  163.293 19.169  151.676 17.798  126.920 7.5517 122.382 7.2714 4.537964       10.48336  
1 1 1 3   -7  14 o 153.020 6.5205 240.527 19.955  239.131 28.060  241.955 28.383  152.583 9.1950 153.458 9.2477 -0.8749237     13.04104  
1 1 1 3   -7  15 o 118.112 4.9953 142.165 11.796  139.977 16.426  144.495 16.951  117.192 7.0082 119.032 7.1202 -1.840157      9.990593  
1 1 1 3   -7  16 o 65.108  2.7331 42.699  3.5586  43.002  5.0723  42.405  4.9940  65.333  3.8818 64.882  3.8485 0.4510269      5.466225  
1 1 1 3   -7  17 o 82.778  3.0166 69.027  4.6828  68.638  5.7002  69.835  8.2131  82.568  3.4518 82.989  4.9483 -0.4218674     6.033269  
1 1 1 3   -7  18 o 64.327  1.9032 41.539  2.4477  42.106  3.5152  41.005  3.4103  64.751  2.7144 63.903  2.6684 0.8479538      3.806341  
1 1 1 3   -7  20 o 23.894  1.0763 0.0000  0.0000  ?       ?       5.7169  0.5144  ?       ?      23.894  1.0763 ?              ?         
1 1 1 3   -7  21 o 23.212  1.0877 0.0000  0.0000  ?       ?       5.3991  0.5049  ?       ?      23.212  1.0877 ?              ?         
1 1 1 3   -7  22 o 11.757  0.5654 1.3820  0.1325  1.5404  0.1916  1.2368  0.1835  12.402  0.7727 11.111  0.8256 1.290236       1.130742  
1 1 1 3   -7  23 o 39.665  1.5678 16.227  1.1577  15.353  2.0210  16.654  1.4124  38.732  2.6090 40.598  1.7394 -1.866570      3.135677  
1 1 1 3   -7  24 o 13.353  0.5909 1.7757  0.1572  1.9697  0.2343  1.6168  0.2121  14.011  0.8360 12.694  0.8353 1.316892       1.181783  
1 1 1 3   -7  25 o 16.274  0.7414 2.6577  0.2413  2.6577  0.2413  ?       ?       16.274  0.7414 ?       ?      ?              ?         
1 1 1 3   -7  26 o 8.4422  0.5622 0.6801  0.0834  0.6438  0.0958  0.7929  0.1689  8.0120  0.5981 8.8723  0.9521 -0.8602591     1.124357  
1 1 1 3   -7  27 o 10.820  0.6051 1.1748  0.1309  1.1748  0.1309  ?       ?       10.820  0.6051 ?       ?      ?              ?         
1 1 1 3   -7  29 o 10.826  0.6088 1.1792  0.1318  1.1792  0.1318  ?       ?       10.826  0.6088 ?       ?      ?              ?         
1 1 1 3   -7  30 o 13.711  0.5856 1.8656  0.1516  1.7736  0.1840  2.0598  0.2674  13.234  0.6954 14.187  0.9425 -0.9535713     1.171284  
1 1 1 3   -7  31 o 10.591  0.5629 1.0960  0.1092  1.0311  0.1289  1.2610  0.2056  10.093  0.6387 11.089  0.9272 -0.9953823     1.125882  
1 1 1 3   -6  0  o 202.787 8.5465 417.798 34.661  420.738 49.327  414.930 48.714  203.483 12.121 202.091 12.052 1.391510       17.09300  
1 1 1 3   -6  1  o 132.014 5.5118 175.391 14.550  173.459 20.347  177.412 20.815  131.275 7.7498 132.753 7.8398 -1.477432      11.02367  
1 1 1 3   -6  2  o 67.576  1.9872 45.554  2.6788  47.759  3.9639  43.701  3.6342  69.075  2.8693 66.077  2.7500 2.997635       3.974316  
1 1 1 3   -6  3  o 137.236 4.0438 188.637 11.074  196.949 16.335  181.567 15.064  140.014 5.8334 134.459 5.6018 5.554764       8.087546  
1 1 1 3   -6  4  o 133.179 3.9314 178.090 10.468  181.125 15.056  175.251 14.563  134.272 5.6064 132.087 5.5128 2.185104       7.862767  
1 1 1 3   -6  5  o 133.251 3.9243 178.074 10.452  181.787 15.092  174.651 14.490  134.580 5.6070 131.922 5.4920 2.658340       7.848587  
1 1 1 3   -6  6  f 287.571 8.5350 836.512 49.085  843.871 69.940  829.369 68.905  288.807 12.108 286.336 12.032 2.471527       17.07009  
1 1 1 3   -6  7  o 165.447 4.8660 274.286 16.090  268.513 22.267  280.594 23.277  163.632 6.8040 167.262 6.9581 -3.629883      9.731932  
1 1 1 3   -6  8  o 328.520 9.7492 1090.87 64.046  1104.03 91.560  1078.27 89.621  330.442 13.854 326.598 13.720 3.844391       19.49841  
1 1 1 3   -6  9  o 32.855  0.9711 10.613  0.6298  11.913  0.9918  9.7342  0.8154  34.512  1.4369 31.198  1.3068 3.314680       1.942236  
1 1 1 3   -6  10 o 316.170 9.4356 1016.64 59.659  1008.88 83.661  1024.67 85.098  314.968 13.281 317.372 13.407 -2.403809      18.87117  
1 1 1 3   -6  11 o 202.854 6.0071 415.142 24.371  413.141 34.344  417.173 34.589  202.364 8.4858 203.345 8.5050 -0.9809723     12.01429  
1 1 1 3   -6  12 f 200.878 6.0072 406.450 24.049  385.810 32.399  431.777 35.889  195.283 8.2953 206.472 8.6911 -11.18951      12.01444  
1 1 1 3   -6  13 f 137.059 4.0505 189.176 11.099  186.159 15.446  192.398 15.959  135.937 5.6813 138.180 5.7749 -2.242569      8.101051  
1 1 1 3   -6  14 o 63.376  1.8725 40.215  2.3719  41.168  3.4273  39.339  3.2860  64.094  2.6736 62.657  2.6222 1.437225       3.744919  
1 1 1 3   -6  15 o 64.012  1.8967 40.885  2.4193  43.367  3.6141  38.870  3.2566  65.759  2.7480 62.265  2.6151 3.493977       3.793432  
1 1 1 3   -6  16 o 86.086  2.5453 74.332  4.3714  77.787  6.4633  71.419  5.9346  87.913  3.6760 84.260  3.5216 3.652840       5.090650  
1 1 1 3   -6  17 o 105.630 3.1369 112.523 6.6140  117.126 9.7278  108.567 9.0195  107.612 4.5199 103.648 4.3510 3.963539       6.273793  
1 1 1 3   -6  18 o 37.210  1.6280 13.878  1.2110  13.385  1.6886  14.401  1.7378  36.528  2.3114 37.891  2.2932 -1.362694      3.255915  
1 1 1 3   -6  19 o 92.501  3.9485 87.773  7.3022  86.407  10.165  89.230  10.496  91.776  5.5382 93.225  5.6295 -1.448494      7.897038  
1 1 1 3   -6  20 o 38.999  1.7351 15.302  1.3526  14.595  1.8887  16.047  1.9379  38.072  2.4804 39.927  2.4268 -1.855064      3.470171  
1 1 1 3   -6  21 o 48.666  1.8121 23.923  1.6669  23.855  2.0464  24.058  2.8738  48.654  2.1030 48.679  2.9517 -0.2569580E-01 3.624281  
1 1 1 3   -6  22 o 20.320  0.6848 3.6393  0.2596  5.7362  0.4860  2.8017  0.3071  23.919  1.0159 16.720  0.9185 7.198889       1.369529  
1 1 1 3   -6  23 o 27.459  1.2205 0.0000  0.0000  ?       ?       7.5783  0.6703  ?       ?      27.459  1.2205 ?              ?         
1 1 1 3   -6  24 o 14.051  0.5215 1.9541  0.1418  1.8832  0.1778  2.0781  0.2351  13.709  0.6486 14.393  0.8169 -0.6834908     1.043038  
1 1 1 3   -6  26 o 3.0551  0.6589 0.0964  0.0562  0.1632  0.0626  -0.1785 0.1270  3.9562  0.8189 2.1541  1.0324 1.802121       1.317753  
1 1 1 3   -6  27 o 5.2022  0.7341 0.2496  0.0622  0.2289  0.0693  0.3349  0.1404  4.7718  0.7264 5.6326  1.2760 -0.8608007     1.468278  
1 1 1 3   -6  28 o 15.914  0.9152 0.0000  0.0000  ?       ?       2.5621  0.2913  ?       ?      15.914  0.9152 ?              ?         
1 1 1 3   -6  29 o 2.3390  0.6956 -0.0094 0.0617  0.0606  0.0665  -0.4447 0.1660  2.6750  0.9667 2.0029  1.0004 0.6720462      1.391183  
1 1 1 3   -6  30 o 14.022  0.7106 1.9927  0.1993  1.9927  0.1993  ?       ?       14.022  0.7106 ?       ?      ?              ?         
1 1 1 3   -6  31 o 6.9758  1.3730 0.5747  0.1690  0.6032  0.1823  0.4001  0.4511  7.6011  1.1989 6.3505  2.4705 1.250610       2.746032  
1 1 1 3   -5  0  o 247.397 10.362 0.0000  0.0000  ?       ?       616.752 51.272  ?       ?      247.397 10.362 ?              ?         
1 1 1 3   -5  1  o 154.475 6.4266 239.337 19.855  239.337 19.855  ?       ?       154.475 6.4266 ?       ?      ?              ?         
1 1 1 3   -5  2  o 59.931  1.7618 35.845  2.1077  37.311  3.0993  34.584  2.8747  61.067  2.5376 58.794  2.4447 2.272621       3.523661  
1 1 1 3   -5  3  o 277.068 8.2258 776.730 45.551  794.787 65.905  760.216 63.028  280.109 11.764 274.027 11.500 6.081879       16.45152  
1 1 1 3   -5  4  o 58.010  1.7047 33.627  1.9755  34.654  2.8783  32.712  2.7163  58.846  2.4456 57.174  2.3755 1.671848       3.409406  
1 1 1 3   -5  5  o 63.840  1.8795 40.765  2.3983  41.723  3.4646  39.884  3.3232  64.559  2.6833 63.122  2.6324 1.437553       3.758935  
1 1 1 3   -5  6  o 171.249 5.0490 294.844 17.293  295.058 24.481  294.632 24.430  171.311 7.1452 171.188 7.1355 0.1226044      10.09799  
1 1 1 3   -5  7  o 121.247 3.5610 147.255 8.6347  146.300 12.131  148.237 12.293  120.849 5.0191 121.645 5.0529 -0.7958221     7.122027  
1 1 1 3   -5  8  o 183.720 5.4164 338.637 19.900  336.703 27.925  340.633 28.366  183.190 7.6219 184.250 7.6978 -1.059845      10.83276  
1 1 1 3   -5  9  o 265.669 7.8570 710.177 41.691  689.516 57.199  733.593 60.894  261.587 10.933 269.751 11.287 -8.164001      15.71396  
1 1 1 3   -5  10 o 309.021 9.1986 968.317 56.815  946.798 78.671  991.775 82.140  305.482 12.877 312.561 13.140 -7.078918      18.39723  
1 1 1 3   -5  11 o 130.109 3.8406 169.148 9.9621  161.387 13.455  178.566 14.821  126.830 5.3043 133.388 5.5556 -6.558548      7.681158  
1 1 1 3   -5  12 o 150.487 4.4482 227.885 13.388  227.090 18.887  228.688 18.980  150.224 6.2861 150.750 6.2951 -0.5262451     8.896304  
1 1 1 3   -5  13 o 100.481 2.9638 101.341 5.9553  102.338 8.5091  100.384 8.3378  100.963 4.2140 99.998  4.1690 0.9645996      5.927692  
1 1 1 3   -5  14 o 124.322 3.6837 155.754 9.1592  155.272 12.912  156.242 12.995  124.130 5.2010 124.513 5.2182 -0.3838120     7.367482  
1 1 1 3   -5  15 o 69.646  2.0642 48.518  2.8683  50.622  4.2365  46.737  3.8975  71.031  2.9822 68.260  2.8549 2.770554       4.128397  
1 1 1 3   -5  16 o 38.600  1.1634 14.918  0.8981  14.962  1.2808  14.875  1.2596  38.656  1.6566 38.544  1.6339 0.1117020      2.326847  
1 1 1 3   -5  17 o 82.525  2.4418 68.546  4.0298  69.133  5.7508  67.979  5.6486  82.870  3.4698 82.181  3.4367 0.6891556      4.883660  
1 1 1 3   -5  18 o 46.478  1.3863 21.649  1.2886  21.466  1.8182  21.834  1.8265  46.280  1.9644 46.675  1.9566 -0.3956833     2.772537  
1 1 1 3   -5  19 o 51.549  1.5380 26.667  1.5849  27.029  2.2851  26.331  2.2000  51.884  2.2021 51.214  2.1478 0.6694145      3.076094  
1 1 1 3   -5  20 o 48.586  1.7758 23.580  1.6119  24.316  2.8617  23.238  1.9509  49.077  2.9155 48.094  2.0282 0.9831123      3.551554  
1 1 1 3   -5  21 f 29.906  1.3284 8.9203  0.7910  9.9638  1.1860  8.0840  1.0617  31.467  1.8845 28.345  1.8729 3.122309       2.656839  
1 1 1 3   -5  22 o 17.873  1.0262 3.1998  0.3422  3.1787  0.4143  3.2449  0.6069  17.798  1.1638 17.948  1.6906 -0.1498508     2.052488  
1 1 1 3   -5  23 o 27.361  1.2422 7.5046  0.6704  7.2110  0.8713  7.9307  1.0496  26.730  1.6299 27.991  1.8749 -1.260715      2.484318  
1 1 1 3   -5  24 o 22.145  0.9883 4.9695  0.3708  4.9871  0.4243  4.9125  0.7624  22.284  0.9521 22.007  1.7322 0.2767105      1.976631  
1 1 1 3   -5  25 o 8.5817  0.5322 0.7378  0.0913  0.7378  0.0913  ?       ?       8.5817  0.5322 ?       ?      ?              ?         
1 1 1 3   -5  26 o 20.050  0.6584 4.0479  0.2635  4.3814  0.3765  3.7277  0.3690  20.864  0.9023 19.236  0.9591 1.627304       1.316868  
1 1 1 3   -5  27 o 1.2847  0.6404 -0.1743 0.0663  -0.1743 0.0663  ?       ?       1.2847  0.6404 ?       ?      ?              ?         
1 1 1 3   -5  28 f 15.415  0.7248 2.3941  0.2235  2.3941  0.2235  ?       ?       15.415  0.7248 ?       ?      ?              ?         
1 1 1 3   -5  29 o 9.3466  1.2092 0.6451  0.0855  0.6243  0.0868  1.3207  0.4950  7.8806  0.5510 10.813  2.3547 -2.931935      2.418325  
1 1 1 3   -5  30 o 3.9368  1.2748 -0.2583 0.1611  -0.3468 0.1753  0.2224  0.4086  2.2610  1.1137 5.6127  2.2935 -3.351774      2.549583  
1 1 1 3   -5  31 o 4.2689  2.0069 0.0000  0.0000  ?       ?       -0.3390 0.4437  ?       ?      4.2689  2.0069 ?              ?         
1 1 1 3   -4  0  o 484.923 20.666 0.0000  0.0000  ?       ?       2409.83 200.432 ?       ?      484.923 20.666 ?              ?         
1 1 1 3   -4  1  o 373.291 15.716 0.0000  0.0000  ?       ?       1413.80 117.332 ?       ?      373.291 15.716 ?              ?         
1 1 1 3   -4  2  o 259.640 7.6718 679.000 39.832  686.343 56.948  671.966 55.734  261.004 10.909 258.276 10.790 2.727234       15.34370  
1 1 1 3   -4  3  o 275.903 8.1708 768.467 45.081  761.459 63.117  775.765 64.410  274.634 11.491 277.172 11.619 -2.538391      16.34167  
1 1 1 3   -4  4  o 166.502 4.9146 278.462 16.364  281.273 23.345  275.746 22.945  167.325 6.9760 165.679 6.9245 1.646408       9.829172  
1 1 1 3   -4  5  o 99.232  2.9288 98.195  5.7901  104.280 8.6618  93.279  7.7852  101.991 4.2464 96.473  4.0349 5.517738       5.857650  
1 1 1 3   -4  6  o 37.298  1.5552 13.916  1.1601  13.916  1.1601  ?       ?       37.298  1.5552 ?       ?      ?              ?         
1 1 1 3   -4  7  o 297.547 8.8626 895.523 52.703  878.538 72.902  914.118 76.278  294.641 12.371 300.454 12.694 -5.813232      17.72521  
1 1 1 3   -4  8  o 148.803 4.3800 221.917 13.035  221.158 18.385  222.684 18.484  148.547 6.1882 149.058 6.2004 -0.5110168     8.760029  
1 1 1 3   -4  9  o 561.392 17.062 3247.44 190.794 3087.83 256.362 3445.60 285.655 546.544 23.453 576.241 24.786 -29.69757      34.12316  
1 1 1 3   -4  10 o 236.811 7.0367 565.314 33.324  557.181 46.705  573.748 47.561  235.080 9.9338 238.542 9.9690 -3.462555      14.07345  
1 1 1 3   -4  11 o 236.480 7.0438 563.883 33.240  541.871 45.225  589.748 49.022  231.526 9.7667 241.433 10.152 -9.907272      14.08754  
1 1 1 3   -4  12 o 44.660  1.3410 19.741  1.1896  18.198  1.5741  21.795  1.8165  42.648  1.8455 46.672  1.9461 -4.023949      2.681990  
1 1 1 3   -4  13 o 95.997  2.8362 92.480  5.4452  92.977  7.7154  91.986  7.6861  96.255  4.0078 95.740  4.0140 0.5147324      5.672309  
1 1 1 3   -4  14 o 103.505 3.0647 107.639 6.3406  109.479 9.1508  105.939 8.7939  104.349 4.3847 102.660 4.2830 1.688583       6.129399  
1 1 1 3   -4  15 o 74.902  2.2179 56.189  3.3166  58.237  4.8680  54.415  4.5308  76.168  3.1956 73.636  3.0765 2.531509       4.435796  
1 1 1 3   -4  16 o 102.545 3.0376 106.051 6.2286  107.258 8.9097  104.897 8.7109  103.110 4.3205 101.979 4.2709 1.130844       6.075118  
1 1 1 3   -4  17 o 69.945  2.0647 49.156  2.8883  49.214  4.0847  49.098  4.0846  69.986  2.9182 69.904  2.9216 0.8242035E-01  4.129340  
1 1 1 3   -4  18 f 22.616  0.7060 5.0903  0.3184  5.5190  0.4718  4.7317  0.4316  23.486  1.0045 21.746  0.9923 1.739477       1.411920  
1 1 1 3   -4  19 o 40.200  1.2058 15.788  0.9521  18.385  1.5324  14.154  1.2152  42.819  1.7893 37.580  1.6168 5.239109       2.411561  
1 1 1 3   -4  20 o 53.695  1.5914 28.932  1.7062  30.124  2.5019  27.897  2.3328  54.721  2.2861 52.669  2.2146 2.051407       3.182863  
1 1 1 3   -4  21 o 25.916  0.7972 6.7313  0.4125  6.7285  0.5672  6.7344  0.6011  25.912  1.0945 25.920  1.1595 -0.7955551E-02 1.594465  
1 1 1 3   -4  22 o 19.781  1.0392 3.9305  0.3948  3.9186  0.4933  3.9516  0.6582  19.755  1.2487 19.807  1.6615 -0.5198288E-01 2.078405  
1 1 1 3   -4  23 o 33.233  1.4615 11.204  0.9685  11.093  1.3167  11.335  1.4296  33.072  1.9906 33.395  2.1405 -0.3222694     2.923058  
1 1 1 3   -4  24 o 6.7919  1.4083 0.4934  0.1573  0.5251  0.1654  0.1937  0.5088  7.2234  1.1448 6.3604  2.5734 0.8630047      2.816550  
1 1 1 3   -4  25 o 23.806  1.1690 5.8111  0.5522  6.2728  0.7568  5.2853  0.8076  24.857  1.5222 22.756  1.7745 2.101465       2.337954  
1 1 1 3   -4  26 o 15.369  1.0955 2.4807  0.2931  2.5648  0.3428  2.2525  0.5649  15.942  1.0752 14.795  1.9091 1.146355       2.191028  
1 1 1 3   -4  27 o 22.384  0.9947 4.8415  0.3618  4.6593  0.4036  5.5870  0.8165  21.490  0.9392 23.278  1.7537 -1.788164      1.989376  
1 1 1 3   -4  28 o 11.633  1.0261 0.8579  0.1679  0.6860  0.1772  2.3703  0.5256  8.2109  1.0789 15.054  1.7457 -6.843395      2.052216  
1 1 1 3   -4  29 o 13.995  1.3764 2.4145  0.3213  3.2263  0.4157  1.2102  0.5063  17.741  1.1717 10.249  2.4910 7.491660       2.752825  
1 1 1 3   -4  30 o 5.4682  2.2743 0.0000  0.0000  ?       ?       0.1839  0.4107  ?       ?      5.4682  2.2743 ?              ?         
1 1 1 3   -4  31 o 8.8597  0.8565 0.0000  0.0000  ?       ?       0.8040  0.1518  ?       ?      8.8597  0.8565 ?              ?         
1 1 1 3   -3  0  o 225.023 6.6242 508.572 29.807  503.050 41.697  514.343 42.626  223.780 9.3164 226.267 9.4194 -2.486420      13.24843  
1 1 1 3   -3  1  o 484.094 20.574 0.0000  0.0000  ?       ?       2396.56 199.195 ?       ?      484.094 20.574 ?              ?         
1 1 1 3   -3  2  o 350.212 10.406 1237.94 72.713  1293.30 107.341 1190.99 98.847  357.337 15.020 343.087 14.405 14.25021       20.81115  
1 1 1 3   -3  3  o 105.631 3.1072 111.667 6.5622  109.889 9.1390  113.559 9.4283  104.764 4.3617 106.497 4.4266 -1.733444      6.214434  
1 1 1 3   -3  4  o 191.189 5.6432 367.407 21.577  365.470 30.325  369.394 30.707  190.682 7.9518 191.695 8.0094 -1.013718      11.28634  
1 1 1 3   -3  5  o 204.095 8.6153 424.004 35.157  429.936 50.440  418.399 49.028  205.455 12.275 202.734 12.092 2.720703       17.23057  
1 1 1 3   -3  6  o 147.672 8.7550 0.0000  0.0000  ?       ?       220.414 25.857  ?       ?      147.672 8.7550 ?              ?         
1 1 1 3   -3  7  o 77.521  3.2284 58.505  4.8939  52.723  6.1864  68.173  8.0001  72.556  4.2632 82.486  4.8494 -9.930244      6.456896  
1 1 1 3   -3  8  o 93.696  3.9004 87.177  7.2585  94.313  11.077  81.808  9.6088  97.021  5.7086 90.372  5.3163 6.649132       7.800722  
1 1 1 3   -3  9  o 432.629 18.711 1950.66 161.868 1974.20 231.709 1928.22 226.223 435.066 26.629 430.192 26.293 4.874725       37.42249  
1 1 1 3   -3  10 o 376.189 11.286 1439.43 84.663  1376.19 114.522 1515.65 125.723 367.292 15.590 385.087 16.324 -17.79514      22.57261  
1 1 1 3   -3  11 o 165.751 4.9290 276.229 16.335  277.459 23.401  275.060 22.813  166.101 7.0443 165.401 6.8962 0.7001495      9.857954  
1 1 1 3   -3  12 o 65.120  1.9332 42.442  2.5168  42.896  3.6203  42.017  3.5012  65.456  2.7654 64.784  2.7022 0.6721039      3.866477  
1 1 1 3   -3  13 o 177.899 5.2822 320.061 18.778  328.480 27.240  312.438 25.921  180.099 7.5626 175.699 7.3765 4.399185       10.56439  
1 1 1 3   -3  14 o 62.675  1.8448 39.284  2.3092  40.693  3.3768  38.047  3.1649  63.726  2.6495 61.624  2.5679 2.102791       3.689688  
1 1 1 3   -3  15 o 99.188  2.9309 98.456  5.7884  104.832 8.6939  93.379  7.7578  102.038 4.2601 96.338  4.0263 5.700401       5.861746  
1 1 1 3   -3  16 f 27.552  0.8413 7.4224  0.4570  8.6500  0.7246  6.6113  0.5889  29.400  1.2323 25.704  1.1456 3.695845       1.682525  
1 1 1 3   -3  17 o 81.232  2.4027 66.347  3.9000  64.824  5.3806  68.032  5.6609  80.258  3.3521 82.206  3.4431 -1.947716      4.805358  
1 1 1 3   -3  18 o 24.704  0.7634 6.1076  0.3771  6.2930  0.5341  5.9234  0.5323  25.078  1.0650 24.329  1.0940 0.7481537      1.526756  
1 1 1 3   -3  19 o 86.318  2.5737 75.174  4.4330  78.436  6.5410  72.403  6.0286  88.024  3.7155 84.613  3.5625 3.411430       5.147409  
1 1 1 3   -3  20 o 38.847  1.1605 15.123  0.9005  14.834  1.2380  15.449  1.3122  38.455  1.6097 39.239  1.6721 -0.7838058     2.320950  
1 1 1 3   -3  21 o 63.735  1.9012 41.143  2.4224  41.969  3.4866  40.372  3.3682  64.347  2.7092 63.123  2.6680 1.223686       3.802326  
1 1 1 3   -3  22 o 34.345  1.2721 11.819  0.8222  12.142  1.4377  11.662  1.0023  34.641  2.0751 34.048  1.4720 0.5934219      2.544169  
1 1 1 3   -3  23 o 43.722  1.8964 19.531  1.6530  20.896  2.4615  18.411  2.2308  45.085  2.7298 42.360  2.6331 2.725361       3.792812  
1 1 1 3   -3  24 o 12.406  1.3252 1.8608  0.2510  2.1009  0.2901  1.1456  0.5008  14.459  1.0032 10.352  2.4531 4.107018       2.650342  
1 1 1 3   -3  25 o 16.803  0.9896 2.2037  0.2544  1.9080  0.2744  4.0113  0.6784  13.768  0.9965 19.837  1.7100 -6.069397      1.979115  
1 1 1 3   -3  26 o 16.350  1.1616 2.7996  0.3526  4.1533  0.5140  1.5966  0.4846  20.251  1.2691 12.450  1.9460 7.800694       2.323283  
1 1 1 3   -3  27 o 4.2404  1.3669 -0.3116 0.1502  -0.3767 0.1581  0.2893  0.4805  2.0450  1.0150 6.4358  2.5383 -4.390749      2.733766  
1 1 1 3   -3  28 o 10.756  1.3280 1.5272  0.2325  1.8725  0.2768  0.6999  0.4284  13.573  1.0197 7.9382  2.4525 5.635252       2.656025  
1 1 1 3   -3  29 o 8.3822  1.2568 1.0114  0.1951  1.2481  0.2224  0.2209  0.4064  11.057  1.0054 5.7071  2.3037 5.350262       2.513547  
1 1 1 3   -3  30 o 4.1160  1.9200 0.0000  0.0000  ?       ?       -0.2641 0.3872  ?       ?      4.1160  1.9200 ?              ?         
1 1 1 3   -2  0  o 367.240 10.924 1358.42 79.941  1434.44 119.373 1296.61 107.642 376.398 15.857 358.083 15.030 18.31577       21.84862  
1 1 1 3   -2  1  o 127.958 3.7623 162.503 9.5600  152.447 12.646  175.913 14.604  123.387 5.1246 132.529 5.5097 -9.142525      7.524541  
1 1 1 3   -2  2  o 326.723 9.7500 1057.57 62.729  1196.42 99.800  966.880 80.652  343.926 14.509 309.519 13.029 34.40771       19.50003  
1 1 1 3   -2  3  o 311.369 13.204 973.930 81.148  1089.97 127.795 895.531 105.043 326.327 19.581 296.411 17.719 29.91675       26.40791  
1 1 1 3   -2  4  o 160.384 4.7209 257.439 15.112  248.123 20.591  268.315 22.248  157.258 6.5470 163.510 6.8033 -6.251801      9.441855  
1 1 1 3   -2  5  f 61.152  1.8022 37.352  2.2005  36.250  3.0101  38.618  3.2248  60.185  2.5007 62.119  2.5957 -1.933147      3.604316  
1 1 1 3   -2  8  o 174.354 7.2612 304.937 25.320  304.937 25.320  ?       ?       174.354 7.2612 ?       ?      ?              ?         
1 1 1 3   -2  9  o 162.615 6.8192 265.195 22.178  265.195 22.178  ?       ?       162.615 6.8192 ?       ?      ?              ?         
1 1 1 3   -2  10 o 150.049 6.2666 226.661 18.806  225.900 26.503  227.433 26.688  149.798 8.8462 150.301 8.8783 -0.5037537     12.53317  
1 1 1 3   -2  11 o 233.071 6.9172 548.534 32.209  533.581 44.319  565.273 46.891  229.745 9.6452 236.396 9.9178 -6.651199      13.83449  
1 1 1 3   -2  12 o 93.693  2.7620 87.755  5.1650  91.720  7.6067  84.363  7.0355  95.647  3.9764 91.739  3.8345 3.907890       5.524100  
1 1 1 3   -2  13 o 91.133  2.6843 83.323  4.8924  83.752  6.9498  82.901  6.8884  91.365  3.8033 90.901  3.7890 0.4641342      5.368573  
1 1 1 3   -2  14 o 34.642  1.0322 11.939  0.7115  11.372  0.9505  12.663  1.0729  33.711  1.4097 35.572  1.5081 -1.860855      2.064388  
1 1 1 3   -2  15 o 66.135  1.9494 43.818  2.5763  45.019  3.7375  42.731  3.5562  66.995  2.7894 65.275  2.7240 1.719704       3.898848  
1 1 1 3   -2  16 o 43.931  1.3011 19.328  1.1429  19.166  1.5952  19.499  1.6382  43.742  1.8234 44.120  1.8565 -0.3776703     2.602190  
1 1 1 3   -2  17 o 37.000  1.1038 13.638  0.8129  13.025  1.0881  14.411  1.2229  36.067  1.5085 37.933  1.6119 -1.866535      2.207633  
1 1 1 3   -2  18 f 92.301  2.7363 85.258  5.0173  80.177  6.6489  91.978  7.6463  89.164  3.7285 95.438  4.0059 -6.274368      5.472554  
1 1 1 3   -2  19 o 56.024  1.6626 31.539  1.8625  32.086  2.6681  31.020  2.6012  56.496  2.3613 55.552  2.3412 0.9439430      3.325199  
1 1 1 3   -2  20 o 20.845  0.6913 4.3124  0.2830  4.1579  0.3643  4.5478  0.4496  20.380  0.8937 21.310  1.0549 -0.9296741     1.382516  
1 1 1 3   -2  21 o 21.149  0.7179 4.4733  0.3024  5.0611  0.4380  3.9378  0.4181  22.476  0.9743 19.822  1.0545 2.653597       1.435725  
1 1 1 3   -2  22 o 48.086  2.0689 23.567  1.9798  22.509  2.6487  24.905  2.9803  46.909  2.8232 49.262  3.0249 -2.352039      4.137704  
1 1 1 3   -2  23 f 15.255  1.1099 2.5257  0.3005  2.7939  0.3631  1.9427  0.5353  16.675  1.0886 13.835  1.9346 2.840446       2.219832  
1 1 1 3   -2  24 o 25.659  1.2139 6.4405  0.6115  8.2211  0.9802  5.3062  0.7823  28.455  1.7225 22.862  1.7110 5.592142       2.427820  
1 1 1 3   -2  25 o 20.001  0.9490 4.2824  0.3320  4.5778  0.3933  3.5499  0.6194  21.335  0.9218 18.668  1.6591 2.666334       1.897971  
1 1 1 3   -2  26 o 9.0710  0.6511 0.8258  0.1181  0.8258  0.1181  ?       ?       9.0710  0.6511 ?       ?      ?              ?         
1 1 1 3   -2  28 o 3.2711  1.0526 0.0340  0.0755  0.0542  0.0769  -0.5305 0.4061  2.7173  1.0293 3.8248  1.8363 -1.107479      2.105126  
1 1 1 3   -2  29 o 6.3622  1.4059 0.3981  0.1612  0.3749  0.1762  0.5171  0.3993  5.8570  1.4981 6.8673  2.3794 -1.010237      2.811761  
1 1 1 3   -2  30 o 15.784  0.9463 1.4886  0.2053  1.1553  0.2157  4.6947  0.6691  10.603  1.0174 20.964  1.5959 -10.36174      1.892602  
1 1 1 3   -1  1  o 359.914 10.676 1309.28 76.801  1338.71 111.039 1282.30 106.339 363.742 15.263 356.086 14.932 7.656464       21.35239  
1 1 1 3   -1  2  o 331.392 14.047 1121.81 93.102  1125.46 132.071 1118.20 131.264 331.917 19.895 330.866 19.836 1.051849       28.09449  
1 1 1 3   -1  3  o 128.321 5.3406 164.806 13.677  158.856 18.629  171.764 20.145  125.824 7.4027 130.818 7.6998 -4.994148      10.68113  
1 1 1 3   -1  4  o 83.180  3.5168 69.258  5.8505  69.258  5.8505  ?       ?       83.180  3.5168 ?       ?      ?              ?         
1 1 1 3   -1  7  o 68.187  4.0069 46.552  5.4644  46.552  5.4644  ?       ?       68.187  4.0069 ?       ?      ?              ?         
1 1 1 3   -1  8  o 276.811 8.2718 759.017 45.221  855.188 71.092  693.662 58.606  291.188 12.207 262.434 11.166 28.75473       16.54363  
1 1 1 3   -1  9  o 113.664 6.6898 129.570 15.208  129.570 15.208  ?       ?       113.664 6.6898 ?       ?      ?              ?         
1 1 1 3   -1  10 o 144.291 4.2569 206.911 12.194  193.565 16.110  224.816 18.660  138.912 5.7987 149.670 6.2338 -10.75807      8.513847  
1 1 1 3   -1  11 o 154.810 4.5728 239.474 14.093  226.973 18.867  255.251 21.196  150.290 6.2770 159.330 6.6515 -9.039719      9.145619  
1 1 1 3   -1  12 o 119.110 3.5167 141.710 8.3413  134.550 11.187  150.674 12.518  115.755 4.8322 122.465 5.1107 -6.709587      7.033421  
1 1 1 3   -1  13 o 26.331  0.8227 6.5567  0.4135  5.7650  0.5027  8.2145  0.7274  24.007  1.0469 28.655  1.2693 -4.648172      1.645317  
1 1 1 3   -1  14 o 81.059  2.3897 65.948  3.8738  66.500  5.5175  65.412  5.4401  81.392  3.3895 80.725  3.3695 0.6668167      4.779341  
1 1 1 3   -1  15 o 56.811  1.6768 32.331  1.9043  31.799  2.6440  32.904  2.7450  56.327  2.3470 57.295  2.3955 -0.9676285     3.353634  
1 1 1 3   -1  16 o 84.151  2.4918 71.250  4.1927  70.468  5.8538  72.074  6.0081  83.680  3.4977 84.621  3.5500 -0.9404984     4.983626  
1 1 1 3   -1  17 f 76.782  2.2703 59.316  3.4862  59.063  4.8986  59.576  4.9625  76.618  3.1968 76.946  3.2247 -0.3276138     4.540699  
1 1 1 3   -1  18 o 61.331  1.8176 37.587  2.2198  35.808  2.9777  39.813  3.3302  59.714  2.4933 62.948  2.6453 -3.233765      3.635122  
1 1 1 3   -1  19 f 72.380  2.1480 52.867  3.1090  53.341  4.4366  52.411  4.3581  72.695  3.0515 72.065  3.0237 0.6303177      4.295908  
1 1 1 3   -1  20 o 13.473  0.7244 1.8062  0.1930  1.7435  0.2525  1.8943  0.2992  13.195  0.9569 13.751  1.0878 -0.5562201     1.448770  
1 1 1 3   -1  21 o 57.628  2.4764 32.896  2.7711  29.415  3.4571  39.153  4.6350  53.630  3.2231 61.627  3.7605 -7.996677      4.952749  
1 1 1 3   -1  22 o 21.087  1.0388 4.3708  0.4195  4.1307  0.5165  4.8359  0.7189  20.274  1.2738 21.901  1.6413 -1.626574      2.077645  
1 1 1 3   -1  23 o 10.017  2.3391 0.0000  0.0000  ?       ?       1.0674  0.4606  ?       ?      10.017  2.3391 ?              ?         
1 1 1 3   -1  24 o 16.459  0.7648 2.7182  0.2517  2.7182  0.2517  ?       ?       16.459  0.7648 ?       ?      ?              ?         
1 1 1 3   -1  25 o 16.214  0.7647 2.6402  0.2480  2.6402  0.2480  ?       ?       16.214  0.7647 ?       ?      ?              ?         
1 1 1 3   -1  26 o 9.0493  0.6481 0.7809  0.1050  0.7305  0.1219  0.9265  0.2070  8.5261  0.7146 9.5724  1.0814 -1.046268      1.296205  
1 1 1 3   -1  27 o 3.2492  1.2170 0.0814  0.1067  0.0814  0.1067  ?       ?       3.2492  1.2170 ?       ?      ?              ?         
1 1 1 3   -1  29 o 9.0614  0.6854 0.8310  0.1242  0.8310  0.1242  ?       ?       9.0614  0.6854 ?       ?      ?              ?         
1 1 1 3   0   0  o 517.852 15.618 2746.31 161.739 2783.27 230.979 2710.76 226.551 521.230 22.157 514.473 22.018 6.757263       31.23652  
1 1 1 3   0   1  o 246.755 10.321 612.265 50.934  612.265 50.934  ?       ?       246.755 10.321 ?       ?      ?              ?         
1 1 1 3   0   2  o 382.130 11.390 1477.38 86.838  1542.88 128.318 1422.05 117.951 389.798 16.460 374.463 15.749 15.33481       22.78065  
1 1 1 3   0   3  o 380.013 16.337 1480.51 123.146 1613.57 189.272 1382.83 162.164 394.142 24.011 365.885 22.160 28.25693       32.67410  
1 1 1 3   0   4  f 34.675  1.4391 12.023  0.9977  11.827  1.3885  12.231  1.4345  34.385  2.0190 34.966  2.0512 -0.5812416     2.878215  
1 1 1 3   0   5  o 123.694 5.1854 146.803 12.338  181.365 21.259  129.247 15.151  134.066 7.9285 113.322 6.6851 20.74332       10.37073  
1 1 1 3   0   6  o 247.557 10.513 625.903 51.920  654.141 76.774  602.104 70.481  252.554 15.199 242.561 14.528 9.992371       21.02617  
1 1 1 3   0   7  o 261.897 11.048 696.824 57.852  686.735 80.590  707.550 83.099  259.976 15.499 263.818 15.749 -3.842773      22.09691  
1 1 1 3   0   8  o 180.986 5.3356 328.247 19.294  320.512 26.589  336.850 28.042  178.745 7.4376 183.227 7.6521 -4.482285      10.67110  
1 1 1 3   0   9  o 69.438  2.0454 48.237  2.8402  48.697  4.0539  47.794  3.9803  69.762  2.9056 69.113  2.8796 0.6488571      4.090755  
1 1 1 3   0   10 o 97.201  2.8689 91.483  5.4301  81.841  6.8059  108.372 9.0072  90.400  3.7643 104.002 4.3303 -13.60132      5.737760  
1 1 1 3   0   11 o 133.872 3.9459 179.390 10.537  187.791 15.593  172.327 14.296  136.735 5.7017 131.008 5.4562 5.726593       7.891747  
1 1 1 3   0   12 o 73.858  2.1832 53.995  3.1956  50.077  4.1919  59.431  4.9378  70.703  2.9644 77.013  3.2058 -6.309410      4.366332  
1 1 1 3   0   13 o 122.759 3.6293 151.196 8.8859  158.449 13.168  145.132 12.040  125.434 5.2492 120.084 5.0133 5.349594       7.258574  
1 1 1 3   0   14 o 172.432 5.1592 302.196 17.756  291.225 24.194  315.002 26.140  169.112 7.1532 175.752 7.4365 -6.640457      10.31841  
1 1 1 3   0   15 o 25.072  0.8196 6.2972  0.4105  6.5444  0.5753  6.0407  0.5860  25.575  1.1247 24.570  1.1926 1.004871       1.639274  
1 1 1 3   0   16 o 69.858  2.0819 48.918  2.9023  47.467  3.9524  50.617  4.2757  68.743  2.8748 70.972  3.0122 -2.228973      4.163867  
1 1 1 3   0   17 o 68.656  2.0389 46.829  2.7744  43.620  3.6411  51.271  4.2839  65.897  2.7627 71.415  2.9993 -5.517838      4.077822  
1 1 1 3   0   18 f 84.591  2.5111 72.157  4.2431  70.166  5.8282  74.403  6.1893  83.364  3.4956 85.818  3.6060 -2.454155      5.022244  
1 1 1 3   0   19 o 35.044  1.5073 12.209  1.0447  11.513  1.3635  13.199  1.6257  33.856  2.0136 36.232  2.2434 -2.375454      3.014587  
1 1 1 3   0   20 o 57.381  2.4430 33.527  2.7984  32.505  3.8209  34.708  4.1098  56.464  3.3835 58.298  3.5248 -1.833958      4.885931  
1 1 1 3   0   21 o 36.062  1.1152 12.214  0.7688  16.167  1.3531  10.331  0.9342  40.066  1.6886 32.057  1.4571 8.009548       2.230358  
1 1 1 3   0   22 o 12.269  1.1922 0.0000  0.0000  ?       ?       1.5125  0.2925  ?       ?      12.269  1.1922 ?              ?         
1 1 1 3   0   23 o 21.880  0.9696 4.8086  0.4243  4.8086  0.4243  ?       ?       21.880  0.9696 ?       ?      ?              ?         
1 1 1 3   0   24 o 28.502  1.2220 8.2022  0.6966  8.2022  0.6966  ?       ?       28.502  1.2220 ?       ?      ?              ?         
1 1 1 3   0   25 o 10.650  0.7594 1.1394  0.1617  1.1394  0.1617  ?       ?       10.650  0.7594 ?       ?      ?              ?         
1 1 1 3   0   26 o 16.394  0.6458 2.7468  0.2082  2.9681  0.2776  2.4625  0.3146  17.173  0.8083 15.615  1.0074 1.558629       1.291577  
1 1 1 3   0   27 o 3.0345  1.4183 0.0000  0.0000  ?       ?       -0.1929 0.2126  ?       ?      3.0345  1.4183 ?              ?         
1 1 1 3   0   28 o 26.230  0.8312 6.9438  0.4303  6.4642  0.5574  7.6510  0.6769  25.159  1.1077 27.300  1.2397 -2.140736      1.662483  
1 1 1 3   0   29 o 6.5726  0.8275 0.3854  0.0966  0.3063  0.1109  0.6331  0.1963  5.3612  1.0722 7.7841  1.2608 -2.422929      1.655049  
1 1 1 3   0   30 o 7.2430  0.7275 0.4779  0.0939  0.4102  0.1076  0.6949  0.1926  6.3314  0.8496 8.1546  1.1812 -1.823215      1.455028  
1 1 1 3   0   31 o 14.859  0.7591 2.2553  0.2232  2.6818  0.3467  1.9532  0.2917  16.030  1.0814 13.688  1.0656 2.341203       1.518192  
1 1 1 3   1   0  o 323.944 13.569 1059.60 87.912  1059.60 87.912  ?       ?       323.944 13.569 ?       ?      ?              ?         
1 1 1 3   1   1  o 290.260 8.5979 849.433 49.909  844.275 70.062  854.748 71.113  289.376 12.106 291.144 12.213 -1.768188      17.19586  
1 1 1 3   1   2  o 377.923 11.321 1450.91 85.549  1429.69 119.403 1473.30 122.631 375.120 15.915 380.727 16.105 -5.606995      22.64209  
1 1 1 3   1   3  o 59.511  1.7528 35.432  2.0861  35.275  2.9347  35.592  2.9660  59.378  2.4712 59.644  2.4864 -0.2656212     3.505607  
1 1 1 3   1   4  o 167.176 4.9452 280.724 16.514  289.025 24.082  273.355 22.689  169.490 7.1041 164.862 6.8812 4.627701       9.890342  
1 1 1 3   1   5  o 118.995 3.5266 141.941 8.3874  146.160 12.137  138.085 11.604  120.682 5.0286 117.308 4.9459 3.374359       7.053272  
1 1 1 3   1   6  o 130.101 3.8350 169.460 9.9676  174.101 14.514  165.318 13.712  131.779 5.5070 128.422 5.3388 3.357361       7.670087  
1 1 1 3   1   7  o 364.912 10.864 1348.00 79.176  1391.77 115.715 1309.48 108.571 370.386 15.621 359.437 15.103 10.94846       21.72807  
1 1 1 3   1   8  o 218.000 6.4474 476.913 28.081  462.532 38.653  492.988 40.865  214.538 9.0085 221.462 9.2262 -6.924042      12.89479  
1 1 1 3   1   9  o 103.695 3.0710 107.699 6.3686  107.944 8.9575  107.449 9.0563  103.816 4.3141 103.575 4.3719 0.2403336      6.142066  
1 1 1 3   1   10 o 107.828 3.1860 116.539 6.8706  116.416 9.6783  116.664 9.7551  107.772 4.4902 107.885 4.5211 -0.1126785     6.371970  
1 1 1 3   1   11 o 108.403 3.2041 117.815 6.9428  115.703 9.6275  120.103 10.022  107.396 4.4823 109.411 4.5798 -2.015442      6.408227  
1 1 1 3   1   12 o 118.012 3.4960 138.540 8.1813  129.340 10.760  151.149 12.596  113.443 4.7424 122.581 5.1379 -9.138504      6.991998  
1 1 1 3   1   13 o 166.553 4.9638 279.871 16.464  265.832 22.087  297.425 24.698  161.945 6.8192 171.161 7.2149 -9.215973      9.927555  
1 1 1 3   1   14 o 126.986 3.7690 162.561 9.5520  156.720 13.009  169.392 14.070  124.545 5.2228 129.427 5.4354 -4.882278      7.538014  
1 1 1 3   1   15 o 63.526  1.9110 39.131  2.3596  35.133  2.9488  46.250  3.9345  59.184  2.4912 67.869  2.8986 -8.685310      3.822044  
1 1 1 3   1   16 o 107.909 3.2087 117.133 6.8927  111.182 9.2283  124.642 10.366  104.865 4.4001 110.954 4.6714 -6.088982      6.417371  
1 1 1 3   1   17 o 85.491  3.6065 73.326  6.1074  68.254  8.0001  80.412  9.4555  82.045  4.8754 88.937  5.3158 -6.892509      7.213029  
1 1 1 3   1   18 o 43.525  1.8418 18.923  1.5954  20.428  2.4058  17.741  2.1315  45.052  2.6700 41.998  2.5376 3.053978       3.683562  
1 1 1 3   1   19 o 3.8248  1.7914 0.0000  0.0000  ?       ?       -0.3473 0.3431  ?       ?      3.8248  1.7914 ?              ?         
1 1 1 3   1   20 o 24.255  0.8224 5.8875  0.3976  6.5808  0.5751  5.2525  0.5504  25.623  1.1222 22.887  1.2024 2.735407       1.644706  
1 1 1 3   1   21 o 15.870  0.8307 2.5233  0.2636  2.5233  0.2636  ?       ?       15.870  0.8307 ?       ?      ?              ?         
1 1 1 3   1   22 o 21.108  0.7503 4.4025  0.3066  4.2018  0.3839  4.7559  0.5095  20.464  0.9379 21.751  1.1713 -1.287157      1.500521  
1 1 1 3   1   23 o 20.479  0.7277 4.0565  0.2838  3.7301  0.3456  4.7318  0.4972  19.276  0.8965 21.683  1.1464 -2.407370      1.455346  
1 1 1 3   1   24 o 15.271  0.7499 2.4520  0.2187  3.0584  0.2969  1.7324  0.3235  17.447  0.8510 13.096  1.2350 4.350690       1.499821  
1 1 1 3   1   25 o 15.805  0.6728 2.3205  0.1936  2.0773  0.2257  2.9977  0.3767  14.377  0.7849 17.232  1.0930 -2.854036      1.345624  
1 1 1 3   1   26 o 8.6836  0.9829 0.3623  0.1234  0.1904  0.1309  1.7362  0.3702  4.3345  1.3592 13.033  1.4201 -8.698137      1.965722  
1 1 1 3   1   27 o 9.2277  1.8646 0.0000  0.0000  ?       ?       0.9262  0.3321  ?       ?      9.2277  1.8646 ?              ?         
1 1 1 3   1   28 o 6.9804  1.9925 0.0000  0.0000  ?       ?       0.5443  0.2920  ?       ?      6.9804  1.9925 ?              ?         
1 1 1 3   1   29 o 12.049  1.3415 0.0000  0.0000  ?       ?       1.5256  0.3233  ?       ?      12.049  1.3415 ?              ?         
1 1 1 3   1   30 o 15.232  0.7412 2.1585  0.1853  1.9914  0.2060  2.8665  0.4240  13.985  0.7365 16.480  1.2866 -2.494783      1.482459  
1 1 1 3   1   31 o 4.2409  1.5120 0.1775  0.1622  0.1775  0.1622  ?       ?       4.2409  1.5120 ?       ?      ?              ?         
1 1 1 3   2   0  o 214.476 6.3162 462.071 27.089  456.996 37.908  467.367 38.724  213.278 8.8870 215.674 8.9775 -2.396225      12.63230  
1 1 1 3   2   1  o 456.921 13.864 2131.64 126.239 2047.39 170.222 2234.60 188.182 447.250 19.030 466.592 20.166 -19.34219      27.72706  
1 1 1 3   2   2  o 31.036  0.9152 9.6337  0.5681  9.5686  0.8020  9.6993  0.8049  30.931  1.2964 31.142  1.2923 -0.2105637     1.830444  
1 1 1 3   2   3  o 125.394 3.6936 157.698 9.2625  156.377 13.006  159.057 13.195  124.862 5.2080 125.925 5.2392 -1.062920      7.387285  
1 1 1 3   2   4  o 331.199 10.013 1128.59 66.283  1153.64 95.898  1105.68 91.719  334.600 14.330 327.798 13.990 6.801422       20.02699  
1 1 1 3   2   5  o 131.685 3.8840 173.047 10.187  183.438 15.263  164.700 13.680  135.221 5.6439 128.150 5.3376 7.070541       7.768058  
1 1 1 3   2   6  o 101.179 2.9837 102.468 6.0369  101.080 8.4538  103.913 8.6236  100.480 4.2067 101.878 4.2323 -1.397652      5.967310  
1 1 1 3   2   7  o 188.587 5.5591 356.521 20.949  365.723 30.409  348.210 28.900  190.892 7.9651 186.283 7.7569 4.609024       11.11811  
1 1 1 3   2   8  o 188.160 5.5460 355.349 20.860  362.523 30.081  348.704 28.954  189.981 7.9168 186.340 7.7691 3.640961       11.09206  
1 1 1 3   2   9  o 137.855 4.0956 190.676 11.291  191.027 16.078  190.335 15.861  137.978 5.8262 137.733 5.7578 0.2445831      8.191269  
1 1 1 3   2   10 o 78.235  2.3089 61.276  3.6121  62.214  5.1663  60.378  5.0523  78.821  3.2773 77.649  3.2532 1.171211       4.617804  
1 1 1 3   2   11 o 78.549  2.3140 61.585  3.6242  64.796  5.3837  58.924  4.9011  80.411  3.3476 76.688  3.1955 3.722893       4.627913  
1 1 1 3   2   12 o 250.855 7.5744 647.051 38.000  642.532 53.435  651.674 54.050  249.985 10.688 251.725 10.736 -1.740723      15.14881  
1 1 1 3   2   13 o 95.472  2.8175 91.532  5.3747  89.169  7.4070  94.159  7.8111  94.179  3.9324 96.765  4.0361 -2.585907      5.635047  
1 1 1 3   2   14 o 99.698  3.6211 100.886 6.8510  99.235  11.650  101.759 8.4704  98.896  5.8900 100.500 4.2141 -1.603760      7.242290  
1 1 1 3   2   15 o 98.122  4.1473 97.658  8.1155  93.587  10.988  102.542 12.037  95.921  5.7279 100.323 5.9992 -4.402390      8.294543  
1 1 1 3   2   16 o 107.070 3.9348 116.448 7.9085  115.834 9.6408  117.710 13.828  106.977 4.5060 107.164 6.4519 -0.1876984     7.869653  
1 1 1 3   2   17 o 27.552  1.3682 0.0000  0.0000  ?       ?       7.6010  0.7539  ?       ?      27.552  1.3682 ?              ?         
1 1 1 3   2   18 o 43.189  1.3167 18.689  1.1364  19.494  1.6486  17.960  1.5687  44.074  1.8703 42.305  1.8540 1.768383       2.633491  
1 1 1 3   2   19 o 15.652  0.7913 2.1941  0.2090  1.9990  0.2342  2.9573  0.4631  14.131  0.8286 17.173  1.3484 -3.041881      1.582660  
1 1 1 3   2   20 o 27.095  1.2185 7.3652  0.6603  7.3652  0.6603  ?       ?       27.095  1.2185 ?       ?      ?              ?         
1 1 1 3   2   21 o 26.974  0.8925 7.1618  0.4765  8.5547  0.7380  6.1658  0.6241  29.177  1.2647 24.771  1.2597 4.406113       1.785032  
1 1 1 3   2   22 o 28.247  0.9169 8.0170  0.5171  8.7049  0.7509  7.3968  0.7131  29.399  1.2771 27.094  1.3159 2.304701       1.833716  
1 1 1 3   2   23 o 27.168  1.1235 7.4448  0.5457  7.3892  0.6407  7.5918  1.0416  27.072  1.1833 27.263  1.9102 -0.1910648     2.246993  
1 1 1 3   2   24 o 14.472  1.3760 2.2712  0.3525  3.4555  0.5098  1.1868  0.4879  18.461  1.3808 10.484  2.3805 7.977152       2.752003  
1 1 1 3   2   25 o 9.4905  1.1717 0.9650  0.2912  2.2703  0.3999  -0.5069 0.4247  14.942  1.3382 4.0390  1.9237 10.90308       2.343428  
1 1 1 3   2   26 o 3.8823  1.6997 -0.0417 0.2512  -0.0417 0.2512  ?       ?       3.8823  1.6997 ?       ?      ?              ?         
1 1 1 3   2   27 o 3.8367  1.1487 -0.1927 0.1821  0.2160  0.2599  -0.5874 0.2554  5.0671  1.8990 2.6063  1.2931 2.460862       2.297469  
1 1 1 3   2   28 o 11.795  1.2945 1.4506  0.3054  1.4506  0.3054  ?       ?       11.795  1.2945 ?       ?      ?              ?         
1 1 1 3   2   29 o 8.9861  1.0142 0.8588  0.1723  0.5907  0.2324  1.1861  0.2568  7.2932  1.6338 10.679  1.2022 -3.385856      2.028398  
1 1 1 3   2   30 o 5.4061  1.0364 0.1044  0.1623  0.7519  0.2583  -0.3183 0.2087  8.1842  1.6356 2.6279  1.2734 5.556283       2.072840  
1 1 1 3   3   0  o 210.515 6.2111 445.494 26.141  453.020 37.588  438.443 36.379  212.227 8.8556 208.804 8.7114 3.422745       12.42215  
1 1 1 3   3   1  o 68.174  2.0058 46.429  2.7312  48.013  3.9890  45.030  3.7473  69.266  2.8795 67.081  2.7931 2.185196       4.011591  
1 1 1 3   3   2  o 166.137 4.8988 277.444 16.271  272.806 22.625  282.411 23.416  164.708 6.8683 167.566 6.9871 -2.858337      9.797567  
1 1 1 3   3   3  o 341.695 10.349 1204.35 70.713  1217.51 101.196 1191.80 98.850  343.449 14.732 339.940 14.539 3.508484       20.69867  
1 1 1 3   3   4  o 283.421 8.4746 812.478 47.877  854.675 71.289  777.809 64.618  289.985 12.292 276.858 11.670 13.12711       16.94924  
1 1 1 3   3   5  o 195.206 8.1289 0.0000  0.0000  ?       ?       382.814 31.736  ?       ?      195.206 8.1289 ?              ?         
1 1 1 3   3   6  o 249.251 7.3612 625.107 36.695  627.383 52.107  622.867 51.685  249.698 10.434 248.805 10.387 0.8934021      14.72244  
1 1 1 3   3   7  o 69.467  2.0511 48.225  2.8466  49.440  4.1420  47.138  3.9187  70.294  2.9462 68.640  2.8545 1.654472       4.102254  
1 1 1 3   3   8  o 144.396 8.5262 0.0000  0.0000  ?       ?       209.845 24.623  ?       ?      144.396 8.5262 ?              ?         
1 1 1 3   3   9  o 75.285  2.2366 56.721  3.3654  57.405  4.8601  56.090  4.6648  75.720  3.2092 74.851  3.1161 0.8695679      4.473166  
1 1 1 3   3   10 o 60.826  2.5366 0.0000  0.0000  ?       ?       37.037  3.0858  ?       ?      60.826  2.5366 ?              ?         
1 1 1 3   3   11 o 94.952  3.9848 86.108  7.2546  75.563  8.8666  107.464 12.618  86.673  5.1150 103.232 6.1115 -16.55942      7.969553  
1 1 1 3   3   12 o 27.199  1.1709 7.2781  0.6267  6.7536  0.8052  8.0840  0.9980  25.979  1.5497 28.420  1.7558 -2.440996      2.341883  
1 1 1 3   3   13 o 96.298  3.5263 91.894  6.2396  89.373  7.4268  97.944  11.505  94.262  3.9394 98.334  5.8498 -4.072395      7.052614  
1 1 1 3   3   14 o 60.788  1.8086 36.935  2.1919  38.675  3.2575  35.496  2.9630  62.087  2.6234 59.490  2.4904 2.596943       3.617187  
1 1 1 3   3   15 o 97.690  2.9013 96.332  5.6684  96.767  8.0574  95.906  7.9759  97.906  4.1149 97.474  4.0913 0.4313049      5.802659  
1 1 1 3   3   16 o 133.549 3.9991 181.250 10.662  175.302 14.555  188.137 15.661  131.237 5.5453 135.861 5.7638 -4.624176      7.998198  
1 1 1 3   3   17 o 27.408  0.9262 7.5420  0.5051  7.7333  0.6861  7.3154  0.7465  27.791  1.2343 27.025  1.3812 0.7657433      1.852388  
1 1 1 3   3   18 o 71.857  2.1512 51.032  3.0366  46.470  3.8801  58.241  4.8778  67.849  2.8594 75.864  3.2148 -8.014969      4.302434  
1 1 1 3   3   19 o 32.767  1.4175 10.775  0.9289  10.775  0.9289  ?       ?       32.767  1.4175 ?       ?      ?              ?         
1 1 1 3   3   20 o 12.679  2.9945 0.0000  0.0000  ?       ?       1.7096  0.7481  ?       ?      12.679  2.9945 ?              ?         
1 1 1 3   3   21 o 23.864  1.3326 5.7928  0.6232  5.9024  0.8092  5.6330  0.9770  24.174  1.6737 23.553  2.0740 0.6207523      2.665136  
1 1 1 3   3   22 o 37.693  1.4761 13.700  0.9895  16.305  1.9710  12.822  1.1441  39.798  2.4762 35.588  1.6074 4.210182       2.952195  
1 1 1 3   3   23 o 10.646  0.8508 1.1387  0.1812  1.1387  0.1812  ?       ?       10.646  0.8508 ?       ?      ?              ?         
1 1 1 3   3   24 f 20.270  0.9861 4.1405  0.3998  4.1405  0.3998  ?       ?       20.270  0.9861 ?       ?      ?              ?         
1 1 1 3   3   25 o 8.0748  1.1058 0.6800  0.1402  0.6798  0.1563  0.6808  0.3170  8.2076  0.9521 7.9420  1.9961 0.2656469      2.211567  
1 1 1 3   3   26 o 2.5738  1.1781 -0.0938 0.1375  -0.0938 0.1375  ?       ?       2.5738  1.1781 ?       ?      ?              ?         
1 1 1 3   3   27 o 3.8658  1.3596 0.1380  0.1308  0.1380  0.1308  ?       ?       3.8658  1.3596 ?       ?      ?              ?         
1 1 1 3   3   28 o 11.961  0.7373 1.3611  0.1588  1.2276  0.1841  1.7497  0.3142  10.968  0.8393 12.954  1.2125 -1.986023      1.474673  
1 1 1 3   3   30 o 4.0969  1.1836 -0.1670 0.1820  0.3573  0.2884  -0.5136 0.2345  5.6984  2.0176 2.4953  1.2382 3.203043       2.367262  
1 1 1 3   4   0  o 109.432 3.9406 120.684 8.1823  118.597 13.925  121.785 10.112  108.642 6.4087 110.221 4.5872 -1.578606      7.881241  
1 1 1 3   4   1  o 164.529 4.8650 272.225 15.996  265.830 22.096  279.267 23.187  162.514 6.7982 166.544 6.9612 -4.030411      9.730075  
1 1 1 3   4   2  o 165.113 4.8980 274.471 16.174  273.790 22.829  275.157 22.920  164.908 6.9216 165.317 6.9320 -0.4094086     9.796023  
1 1 1 3   4   3  o 129.096 3.8145 166.832 9.8321  172.311 14.410  162.059 13.449  131.068 5.4972 127.124 5.2897 3.944344       7.628912  
1 1 1 3   4   4  f 205.851 6.0706 424.867 24.945  442.183 36.669  409.950 34.034  209.726 8.7422 201.976 8.4252 7.750626       12.14124  
1 1 1 3   4   5  o 310.902 13.074 0.0000  0.0000  ?       ?       976.122 81.297  ?       ?      310.902 13.074 ?              ?         
1 1 1 3   4   6  o 172.021 7.1792 295.455 24.546  278.018 32.602  318.277 37.298  166.244 9.8055 177.798 10.489 -11.55385      14.35835  
1 1 1 3   4   7  o 112.926 4.7089 124.923 10.435  113.273 13.296  143.608 16.838  106.259 6.2563 119.593 7.0395 -13.33434      9.417895  
1 1 1 3   4   8  o 92.846  5.4614 86.487  10.141  86.487  10.141  ?       ?       92.846  5.4614 ?       ?      ?              ?         
1 1 1 3   4   9  o 41.745  1.4950 17.713  1.2265  19.436  1.6434  15.547  1.8427  44.075  1.8643 39.414  2.3376 4.661541       2.990030  
1 1 1 3   4   10 o 190.303 5.6908 366.836 21.652  371.241 31.114  362.701 30.149  191.385 8.1287 189.221 7.9666 2.164169       11.38168  
1 1 1 3   4   11 o 157.465 4.6786 250.691 14.732  253.628 21.062  247.877 20.614  158.359 6.6500 156.571 6.5829 1.787918       9.357165  
1 1 1 3   4   12 o 43.719  1.3288 18.912  1.1532  17.389  1.5210  20.971  1.7684  41.675  1.8249 45.764  1.9320 -4.088661      2.657633  
1 1 1 3   4   13 o 105.719 3.1521 112.621 6.6581  114.949 9.6730  110.525 9.1783  106.742 4.5310 104.697 4.3833 2.044685       6.304247  
1 1 1 3   4   14 o 62.498  1.8537 39.165  2.3153  40.078  3.3538  38.334  3.2002  63.190  2.6538 61.805  2.5889 1.384239       3.707414  
1 1 1 3   4   15 o 123.446 3.6836 154.811 9.0918  152.630 12.674  157.123 13.050  122.565 5.1702 124.326 5.2483 -1.761002      7.367162  
1 1 1 3   4   16 o 30.370  0.9453 9.2321  0.5740  9.3342  0.8241  9.1359  0.7999  30.533  1.3495 30.207  1.3240 0.3253021      1.890567  
1 1 1 3   4   17 o 35.861  1.7177 12.929  1.2207  12.876  1.6192  12.997  1.8580  35.791  2.2620 35.931  2.5856 -0.1395645     3.435376  
1 1 1 3   4   18 o 20.051  1.5651 3.6959  0.5655  3.2933  0.6541  4.8859  1.1247  18.104  1.8066 21.998  2.5563 -3.894159      3.130263  
1 1 1 3   4   19 o 36.131  2.2799 13.199  1.6475  13.199  1.6475  ?       ?       36.131  2.2799 ?       ?      ?              ?         
1 1 1 3   4   20 o 31.886  1.0264 10.132  0.6465  9.6412  0.8417  10.839  1.0095  30.965  1.3590 32.807  1.5386 -1.841640      2.052876  
1 1 1 3   4   21 o 39.097  1.7635 0.0000  0.0000  ?       ?       15.486  1.3789  ?       ?      39.097  1.7635 ?              ?         
1 1 1 3   4   22 o 10.297  0.9071 0.8115  0.1389  0.7078  0.1489  1.5086  0.3861  8.3953  0.8869 12.199  1.5826 -3.803779      1.814187  
1 1 1 3   4   23 o 18.294  1.0173 3.6941  0.3399  4.7008  0.4457  2.2937  0.5256  21.602  1.0315 14.986  1.7537 6.615700       2.034559  
1 1 1 3   4   24 o 12.073  1.0738 1.7851  0.2060  2.2208  0.2528  0.9248  0.3553  14.855  0.8510 9.2915  1.9717 5.563324       2.147529  
1 1 1 3   4   26 o 7.4177  1.0829 0.5607  0.1607  0.5607  0.1607  ?       ?       7.4177  1.0829 ?       ?      ?              ?         
1 1 1 3   4   27 o 7.7953  1.0095 0.4632  0.1278  0.3459  0.1402  1.0438  0.3118  5.6661  1.2687 9.9244  1.5707 -4.258311      2.019084  
1 1 1 3   4   29 o 9.0535  0.9705 0.9148  0.1482  0.9560  0.1745  0.8083  0.2805  9.6456  0.9046 8.4613  1.7172 1.184355       1.940921  
1 1 1 3   4   30 o 4.8620  1.3705 0.1462  0.2001  0.3568  0.3258  0.0187  0.2535  5.7554  2.1323 3.9685  1.7224 1.786905       2.741034  
1 1 1 3   5   0  o 36.523  1.0746 13.342  0.7849  13.233  1.1019  13.454  1.1183  36.371  1.5148 36.674  1.5246 -0.3022232     2.149257  
1 1 1 3   5   1  o 209.903 6.2108 443.882 26.050  455.978 37.825  432.969 35.928  212.597 8.8958 207.209 8.6695 5.387527       12.42162  
1 1 1 3   5   2  o 97.032  2.8580 94.276  5.5462  93.720  7.8158  94.840  7.8716  96.744  4.0395 97.320  4.0442 -0.5764008     5.715992  
1 1 1 3   5   3  o 95.554  2.8054 91.129  5.3489  95.198  7.8953  87.676  7.2720  97.518  4.0481 93.590  3.8850 3.928215       5.610772  
1 1 1 3   5   4  o 256.027 7.5657 659.514 38.728  670.283 55.633  649.388 53.945  258.042 10.780 254.013 10.619 4.029114       15.13135  
1 1 1 3   5   5  o 167.155 4.9227 280.229 16.456  282.026 23.446  278.485 23.102  167.680 6.9913 166.629 6.9322 1.051910       9.845475  
1 1 1 3   5   6  o 76.116  3.1612 0.0000  0.0000  ?       ?       57.984  4.8123  ?       ?      76.116  3.1612 ?              ?         
1 1 1 3   5   8  o 146.331 4.3198 214.857 12.625  221.847 18.440  208.690 17.322  148.555 6.2064 144.106 6.0102 4.449249       8.639550  
1 1 1 3   5   9  o 70.929  2.9596 0.0000  0.0000  ?       ?       50.393  4.1984  ?       ?      70.929  2.9596 ?              ?         
1 1 1 3   5   10 o 139.775 4.1354 196.759 11.549  202.165 16.779  191.891 15.922  141.582 5.9254 137.968 5.7702 3.614197       8.270743  
1 1 1 3   5   11 f 68.131  2.0313 46.408  2.7611  44.711  3.7506  48.415  4.0797  66.780  2.8082 69.482  2.9358 -2.702171      4.062601  
1 1 1 3   5   12 o 190.241 5.7317 370.845 21.783  382.036 31.741  360.883 29.948  192.876 8.2283 187.606 7.9817 5.270279       11.46349  
1 1 1 3   5   13 o 32.873  1.2204 10.782  0.7600  10.698  0.9336  10.948  1.3086  32.691  1.4280 33.055  1.9794 -0.3646355     2.440734  
1 1 1 3   5   14 o 79.679  3.3610 64.305  5.3547  64.962  7.6685  63.680  7.4805  80.068  4.7887 79.289  4.7172 0.7790527      6.721916  
1 1 1 3   5   15 o 51.949  2.1995 26.453  2.2365  30.440  3.6394  24.034  2.8350  54.995  3.3089 48.903  2.8986 6.091419       4.398941  
1 1 1 3   5   16 o 47.195  1.4086 22.349  1.3293  22.527  1.9022  22.178  1.8584  47.378  2.0075 47.012  1.9765 0.3660278      2.817183  
1 1 1 3   5   17 o 52.178  1.5627 27.334  1.6287  28.324  2.3777  26.459  2.2355  53.062  2.2404 51.294  2.1791 1.768391       3.125366  
1 1 1 3   5   18 o 9.4283  2.0318 0.0000  0.0000  ?       ?       0.9303  0.3722  ?       ?      9.4283  2.0318 ?              ?         
1 1 1 3   5   19 f 26.640  1.4008 0.0000  0.0000  ?       ?       7.1339  0.7464  ?       ?      26.640  1.4008 ?              ?         
1 1 1 3   5   20 o 46.215  1.4302 21.639  1.3209  22.597  1.9137  20.767  1.8255  47.189  2.0277 45.241  2.0175 1.948467       2.860418  
1 1 1 3   5   21 o 23.260  0.8670 5.3656  0.3917  5.1171  0.4927  5.7922  0.6455  22.556  1.0921 23.963  1.3470 -1.406364      1.734095  
1 1 1 3   5   22 o 6.6116  0.9591 0.6635  0.1551  0.9447  0.1725  -0.5268 0.3549  9.6947  0.8896 3.5285  1.6995 6.166257       1.918270  
1 1 1 3   5   23 o 10.216  1.7437 0.8486  0.1636  0.8236  0.1670  1.4482  0.8181  9.0445  0.9232 11.388  3.3629 -2.343407      3.487336  
1 1 1 3   5   24 o 12.064  0.9545 1.5364  0.2032  1.6063  0.2403  1.3605  0.3809  12.618  0.9522 11.510  1.6547 1.108109       1.909088  
1 1 1 3   5   25 o 12.524  1.1243 1.9440  0.2257  2.6595  0.2907  0.8583  0.3581  16.214  0.8963 8.8337  2.0621 7.380350       2.248510  
1 1 1 3   5   27 o 8.7488  1.1428 1.0557  0.1619  1.2703  0.1883  0.4451  0.3175  11.161  0.8433 6.3363  2.1244 4.824887       2.285632  
1 1 1 3   5   28 o 7.8243  1.0178 0.9221  0.1651  1.3430  0.1990  -0.0096 0.2961  11.453  0.8687 4.1956  1.8410 7.257480       2.035664  
1 1 1 3   5   30 o 8.3003  1.4531 0.7764  0.2613  1.4619  0.4187  0.3392  0.3344  11.024  1.9701 5.5761  2.1366 5.448390       2.906265  
1 1 1 3   6   0  o 177.734 5.2360 317.118 18.607  312.815 25.952  321.672 26.693  176.499 7.3518 178.970 7.4574 -2.470505      10.47194  
1 1 1 3   6   1  f 255.528 7.5555 657.588 38.600  667.980 55.442  647.812 53.774  257.472 10.767 253.584 10.603 3.887558       15.11092  
1 1 1 3   6   2  o 412.871 12.327 1734.95 101.787 1741.47 144.512 1728.53 143.391 413.625 17.469 412.117 17.397 1.508911       24.65388  
1 1 1 3   6   3  o 248.810 7.3392 622.872 36.519  626.789 52.013  619.065 51.286  249.575 10.420 248.045 10.338 1.530350       14.67842  
1 1 1 3   6   4  o 79.987  2.3545 64.002  3.7653  64.900  5.4101  63.159  5.2437  80.530  3.3591 79.444  3.3002 1.086281       4.709001  
1 1 1 3   6   5  o 164.816 4.8598 272.729 16.019  273.126 22.687  272.334 22.623  164.935 6.8775 164.697 6.8680 0.2382660      9.719557  
1 1 1 3   6   6  o 69.626  2.0487 48.515  2.8526  48.951  4.0712  48.095  3.9981  69.933  2.9108 69.319  2.8839 0.6134338      4.097478  
1 1 1 3   6   7  o 134.149 3.9630 180.398 10.617  186.536 15.529  175.010 14.548  136.279 5.6977 132.020 5.5098 4.258743       7.926019  
1 1 1 3   6   8  o 97.785  2.8820 95.571  5.6208  100.355 8.3317  91.575  7.6147  100.017 4.1651 95.554  3.9845 4.462105       5.764090  
1 1 1 3   6   9  o 42.281  1.7937 17.837  1.5134  16.910  2.0581  18.927  2.2332  41.092  2.5043 43.471  2.5686 -2.379898      3.587343  
1 1 1 3   6   10 o 127.637 5.3923 164.733 13.692  176.202 20.686  155.790 18.266  131.492 7.8658 123.781 7.3782 7.711220       10.78468  
1 1 1 3   6   11 f 162.316 7.0049 262.534 22.021  317.066 37.152  232.999 27.342  174.337 10.655 150.295 9.0961 24.04169       14.00982  
1 1 1 3   6   12 o 10.349  0.9302 0.0000  0.0000  ?       ?       1.0716  0.1925  ?       ?      10.349  0.9302 ?              ?         
1 1 1 3   6   13 o 38.754  1.1652 15.024  0.9021  15.376  1.3140  14.711  1.2406  39.181  1.6769 38.327  1.6184 0.8541756      2.330454  
1 1 1 3   6   14 o 122.095 3.6402 151.272 8.8841  154.365 12.822  148.416 12.321  123.276 5.2004 120.915 5.0950 2.360916       7.280322  
1 1 1 3   6   15 o 149.469 4.5269 230.613 13.531  233.030 19.340  228.296 18.937  150.210 6.4375 148.729 6.3662 1.481277       9.053741  
1 1 1 3   6   16 o 44.366  1.3339 19.745  1.1831  19.294  1.6453  20.228  1.7025  43.842  1.8764 44.889  1.8963 -1.046879      2.667746  
1 1 1 3   6   17 o 22.972  1.0819 0.0000  0.0000  ?       ?       5.2871  0.4971  ?       ?      22.972  1.0819 ?              ?         
1 1 1 3   6   18 o 23.621  0.7976 5.5873  0.3761  5.7234  0.5516  5.4692  0.5141  23.887  1.1546 23.354  1.1008 0.5331783      1.595246  
1 1 1 3   6   19 o 51.702  1.5608 27.091  1.6114  27.894  2.3577  26.387  2.2074  52.405  2.2495 50.999  2.1642 1.406284       3.121517  
1 1 1 3   6   20 f 13.515  0.8283 1.8025  0.1960  1.7664  0.2265  1.9100  0.3908  13.270  0.8534 13.760  1.4200 -0.4901209     1.656691  
1 1 1 3   6   21 o 23.795  0.8803 5.7283  0.4143  5.8246  0.5492  5.6013  0.6309  24.044  1.1422 23.546  1.3398 0.4982929      1.760550  
1 1 1 3   6   22 o 22.620  0.8703 5.1979  0.3892  5.3644  0.5179  4.9818  0.5900  23.059  1.1230 22.182  1.3299 0.8769379      1.740627  
1 1 1 3   6   23 f 18.947  0.9920 3.6217  0.3759  3.6217  0.3759  ?       ?       18.947  0.9920 ?       ?      ?              ?         
1 1 1 3   6   24 f 11.720  0.8590 1.0302  0.1568  0.8530  0.1695  2.0827  0.4131  9.1883  0.9225 14.251  1.4494 -5.062488      1.718087  
1 1 1 3   6   25 o 14.032  0.8738 2.0603  0.2239  2.1289  0.2696  1.9082  0.4016  14.489  0.9305 13.575  1.4793 0.9140778      1.747618  
1 1 1 3   6   26 o 5.3404  0.9824 0.3577  0.1465  0.5539  0.1614  -0.5546 0.3481  7.3367  1.1002 3.3441  1.6279 3.992605       1.964854  
1 1 1 3   6   27 o 12.672  0.9988 1.7509  0.2249  1.8354  0.2679  1.5490  0.4139  13.369  1.0018 11.975  1.7282 1.394081       1.997526  
1 1 1 3   6   28 o 5.6262  1.0383 0.4129  0.1529  0.5964  0.1715  -0.2954 0.3370  7.5611  1.1342 3.6914  1.7394 3.869739       2.076504  
1 1 1 3   6   29 o 2.5393  0.9086 -0.4607 0.1472  -0.4173 0.1635  -0.6477 0.3390  1.9983  0.9974 3.0802  1.5190 -1.081889      1.817149  
1 1 1 3   6   30 o 14.564  1.4810 0.0000  0.0000  ?       ?       2.3211  0.4314  ?       ?      14.564  1.4810 ?              ?         
1 1 1 3   7   0  o 219.528 9.2160 480.639 40.068  528.444 62.106  446.556 52.441  228.672 13.580 210.383 12.463 18.28932       18.43210  
1 1 1 3   7   1  o 150.187 6.2594 224.901 18.691  241.632 28.342  212.023 24.865  155.071 9.1385 145.303 8.5563 9.768326       12.51889  
1 1 1 3   7   2  o 136.108 5.6688 186.000 15.431  186.609 21.896  185.399 21.751  136.329 8.0306 135.888 8.0033 0.4409027      11.33770  
1 1 1 3   7   3  o 185.319 7.7585 345.203 28.671  330.379 38.790  363.053 42.566  180.989 10.716 189.650 11.222 -8.661087      15.51695  
1 1 1 3   7   4  o 43.405  1.8492 15.056  1.3400  26.511  3.1360  12.497  1.4821  51.466  3.0466 35.344  2.0966 16.12241       3.698350  
1 1 1 3   7   5  o 49.407  2.0674 24.390  2.0404  23.590  2.8020  25.293  2.9770  48.547  2.8858 50.267  2.9612 -1.719830      4.134856  
1 1 1 3   7   6  o 78.469  2.8577 60.175  4.0881  65.454  7.6830  58.090  4.8284  80.775  4.7558 76.163  3.1698 4.612312       5.715375  
1 1 1 3   7   7  o 49.606  1.4680 24.627  1.4564  24.702  2.0671  24.554  2.0523  49.681  2.0804 49.532  2.0717 0.1487808      2.935957  
1 1 1 3   7   8  o 50.142  1.4869 25.105  1.4877  26.065  2.1941  24.288  2.0241  51.026  2.1499 49.258  2.0545 1.767906       2.973776  
1 1 1 3   7   9  o 264.751 8.0816 728.483 42.788  733.830 61.017  723.309 60.018  265.659 11.484 263.844 11.374 1.814636       16.16314  
1 1 1 3   7   10 o 120.483 3.5775 145.815 8.5854  154.438 12.859  138.879 11.532  123.649 5.1997 117.318 4.9150 6.331177       7.154994  
1 1 1 3   7   11 o 94.115  2.7860 88.700  5.2201  94.381  7.8460  84.188  6.9922  96.784  4.0534 91.446  3.8231 5.337631       5.571921  
1 1 1 3   7   12 o 113.993 3.3932 130.941 7.7068  138.370 11.517  124.916 10.371  116.869 4.9272 111.116 4.6667 5.753082       6.786466  
1 1 1 3   7   13 o 38.555  1.1748 14.507  0.8874  16.768  1.4403  13.123  1.1266  40.911  1.7603 36.200  1.5561 4.710854       2.349513  
1 1 1 3   7   14 o 29.293  1.3302 8.5914  0.7793  8.5914  0.7793  ?       ?       29.293  1.3302 ?       ?      ?              ?         
1 1 1 3   7   15 f 178.639 5.5637 338.746 19.877  340.500 28.269  337.031 27.954  179.063 7.8935 178.215 7.8428 0.8479767      11.12732  
1 1 1 3   7   16 o 65.636  1.9576 43.484  2.5669  44.684  3.7366  42.411  3.5324  66.482  2.8102 64.790  2.7260 1.691940       3.915161  
1 1 1 3   7   17 o 34.437  1.0801 11.359  0.7166  13.992  1.2295  10.005  0.8818  37.305  1.6479 31.569  1.3967 5.735308       2.160125  
1 1 1 3   7   18 o 56.887  1.7321 32.671  1.9610  30.597  2.6197  35.316  2.9574  54.872  2.3871 58.902  2.5105 -4.029854      3.464199  
1 1 1 3   7   19 o 7.8125  1.1492 0.0000  0.0000  ?       ?       0.6135  0.1796  ?       ?      7.8125  1.1492 ?              ?         
1 1 1 3   7   20 o 30.819  0.9746 9.5855  0.6006  9.3297  0.8459  9.8455  0.8529  30.402  1.3912 31.236  1.3653 -0.8344173     1.949204  
1 1 1 3   7   22 f 7.1224  1.1036 0.7592  0.1640  0.9730  0.1812  -0.2116 0.3861  9.8310  0.9216 4.4138  2.0057 5.417120       2.207281  
1 1 1 3   7   23 o 12.174  0.9618 1.3079  0.1845  1.1981  0.2020  1.8613  0.4534  10.898  0.9269 13.450  1.6856 -2.551579      1.923606  
1 1 1 3   7   24 o 16.584  1.5582 0.0000  0.0000  ?       ?       2.8504  0.5168  ?       ?      16.584  1.5582 ?              ?         
1 1 1 3   7   26 o 8.3457  1.9975 0.0000  0.0000  ?       ?       0.8020  0.3295  ?       ?      8.3457  1.9975 ?              ?         
1 1 1 3   7   28 o 7.6838  1.9769 0.0000  0.0000  ?       ?       0.6995  0.3055  ?       ?      7.6838  1.9769 ?              ?         
1 1 1 3   7   29 o 3.8005  1.1409 0.0736  0.1321  0.1000  0.1475  -0.0330 0.2968  3.5926  1.4096 4.0085  1.7943 -0.4159079     2.281768  
1 1 1 3   8   0  o 232.250 6.8566 542.817 31.848  541.174 44.903  544.481 45.179  231.898 9.6816 232.601 9.7117 -0.7028351     13.71316  
1 1 1 3   8   1  o 73.494  3.0554 0.0000  0.0000  ?       ?       54.053  4.4910  ?       ?      73.494  3.0554 ?              ?         
1 1 1 3   8   2  o 66.558  1.9742 44.115  2.6192  41.842  3.5323  46.891  3.9037  64.664  2.7313 68.452  2.8514 -3.787941      3.948484  
1 1 1 3   8   3  o 134.703 3.9658 182.045 10.683  180.834 15.001  183.292 15.218  134.250 5.5870 135.156 5.6299 -0.9057922     7.931577  
1 1 1 3   8   4  o 118.235 4.9202 0.0000  0.0000  ?       ?       140.217 11.635  ?       ?      118.235 4.9202 ?              ?         
1 1 1 3   8   5  o 47.017  1.7444 21.110  1.4582  24.357  2.8939  20.005  1.6882  49.320  2.9339 44.714  1.8878 4.605625       3.488723  
1 1 1 3   8   6  o 190.654 5.6702 368.158 21.619  371.595 30.837  364.837 30.316  191.519 8.0507 189.789 7.9869 1.729996       11.34032  
1 1 1 3   8   7  o 116.806 4.2364 137.456 9.3103  137.128 11.377  138.122 16.200  116.766 4.8716 116.846 6.9323 -0.8005524E-01 8.472816  
1 1 1 3   8   8  o 145.983 4.3368 214.797 12.625  225.560 18.737  205.848 17.086  149.281 6.2757 142.686 5.9871 6.594635       8.673542  
1 1 1 3   8   9  o 142.675 4.2489 204.943 12.059  219.117 18.226  193.909 16.082  146.971 6.2007 138.379 5.8108 8.592407       8.497854  
1 1 1 3   8   10 o 56.362  1.6864 31.551  1.8861  34.162  2.8924  29.619  2.4879  58.366  2.4778 54.359  2.2884 4.007965       3.372849  
1 1 1 3   8   11 o 66.100  1.9611 43.362  2.5694  47.596  3.9662  40.300  3.3729  68.838  2.8808 63.362  2.6616 5.475536       3.922148  
1 1 1 3   8   12 o 56.967  1.6998 32.275  1.9232  34.956  2.9356  30.260  2.5455  59.014  2.4872 54.921  2.3175 4.093800       3.399530  
1 1 1 3   8   13 o 42.549  1.2870 17.791  1.0779  20.090  1.7172  16.297  1.3847  44.768  1.9179 40.331  1.7167 4.437160       2.573992  
1 1 1 3   8   14 o 21.795  1.0270 0.0000  0.0000  ?       ?       4.7548  0.4476  ?       ?      21.795  1.0270 ?              ?         
1 1 1 3   8   15 o 90.569  2.7106 83.410  4.9045  85.923  7.1396  81.164  6.7490  91.836  3.8871 89.302  3.7787 2.533890       5.421130  
1 1 1 3   8   16 o 80.367  2.4181 65.849  3.8805  68.148  5.6849  63.842  5.3099  81.647  3.4814 79.086  3.3570 2.561111       4.836287  
1 1 1 3   8   17 o 76.742  2.3264 60.483  3.5665  58.671  4.9015  62.523  5.1991  75.552  3.2438 77.932  3.3357 -2.379967      4.652842  
1 1 1 3   8   18 o 12.438  0.8778 1.0763  0.1633  0.8842  0.1746  2.4171  0.4612  9.3892  0.9297 15.487  1.4891 -6.097891      1.755520  
1 1 1 3   8   19 o 16.716  0.9565 2.8762  0.3125  3.4538  0.4328  2.2469  0.4517  18.524  1.1681 14.908  1.5150 3.616050       1.913003  
1 1 1 3   8   20 o 24.762  1.6926 0.0000  0.0000  ?       ?       6.2437  0.8382  ?       ?      24.762  1.6926 ?              ?         
1 1 1 3   8   21 o 12.292  0.6349 1.4661  0.1526  1.2751  0.1927  1.7877  0.2501  11.260  0.8556 13.325  0.9384 -2.065022      1.269887  
1 1 1 3   8   22 o 8.9537  3.7430 0.0000  0.0000  ?       ?       0.4281  1.1214  ?       ?      8.9537  3.7430 ?              ?         
1 1 1 3   8   23 f 6.1633  2.2535 0.0000  0.0000  ?       ?       0.3453  0.3624  ?       ?      6.1633  2.2535 ?              ?         
1 1 1 3   8   24 f 13.201  0.9664 1.9799  0.2252  2.3276  0.2786  1.3245  0.3825  15.153  0.9192 11.248  1.7002 3.904866       1.932744  
1 1 1 3   8   25 f 14.107  1.4693 0.0000  0.0000  ?       ?       2.0987  0.4145  ?       ?      14.107  1.4693 ?              ?         
1 1 1 3   8   26 o 15.918  1.4367 0.0000  0.0000  ?       ?       2.6743  0.4574  ?       ?      15.918  1.4367 ?              ?         
1 1 1 3   8   27 o 9.3105  1.8181 0.4207  0.1534  0.3588  0.1558  2.3857  0.8778  5.7008  1.3795 12.920  3.3643 -7.219338      3.636154  
1 1 1 3   8   28 o 5.3169  2.5855 0.0000  0.0000  ?       ?       -0.8108 0.8737  ?       ?      5.3169  2.5855 ?              ?         
1 1 1 3   8   29 o 5.9403  1.8173 -0.3474 0.1612  -0.4210 0.1641  1.6991  0.8657  1.9903  0.9942 9.8902  3.4960 -7.899858      3.634664  
1 1 1 3   9   0  o 192.920 5.7025 374.090 21.978  384.911 32.010  364.440 30.228  195.537 8.1852 190.303 7.9421 5.233627       11.40502  
1 1 1 3   9   1  o 96.060  2.8234 92.438  5.4242  92.549  7.6774  92.327  7.6646  96.117  3.9938 96.002  3.9919 0.1151047      5.646717  
1 1 1 3   9   2  o 118.116 3.4824 139.910 8.2257  141.367 11.738  138.504 11.531  118.719 4.9435 117.513 4.9062 1.205971       6.964806  
1 1 1 3   9   3  o 111.905 3.2961 125.615 7.3767  126.263 10.493  124.983 10.372  112.188 4.6765 111.621 4.6463 0.5677109      6.592239  
1 1 1 3   9   4  o 67.789  2.4942 43.357  2.9594  51.699  6.0606  40.745  3.3911  71.786  4.2213 63.791  2.6580 7.995022       4.988364  
1 1 1 3   9   5  f 91.191  2.7050 83.395  4.9324  81.808  6.8912  85.062  7.0629  90.303  3.8156 92.079  3.8352 -1.776642      5.410015  
1 1 1 3   9   6  o 129.982 3.8519 170.230 10.013  169.217 14.112  171.258 14.210  129.592 5.4449 130.371 5.4499 -0.7782745     7.703787  
1 1 1 3   9   7  o 110.395 4.6215 122.730 10.204  122.730 10.204  ?       ?       110.395 4.6215 ?       ?      ?              ?         
1 1 1 3   9   8  o 136.772 4.0716 188.538 11.095  199.332 16.588  179.802 14.923  140.250 5.9139 133.294 5.5980 6.956497       8.143171  
1 1 1 3   9   9  o 116.408 3.4536 136.724 8.0272  141.745 11.766  132.353 10.979  118.380 4.9697 114.435 4.7970 3.944695       6.907193  
1 1 1 3   9   10 o 92.953  2.7564 86.528  5.0971  92.506  7.7008  81.867  6.7998  95.767  4.0206 90.139  3.7719 5.628738       5.512896  
1 1 1 3   9   11 o 46.342  1.3862 21.425  1.2794  22.574  1.9171  20.502  1.7179  47.454  2.0200 45.231  1.8990 2.223656       2.772473  
1 1 1 3   9   12 o 36.352  1.1153 13.052  0.8012  14.395  1.2539  12.125  1.0416  37.908  1.6539 34.796  1.4967 3.112083       2.230572  
1 1 1 3   9   13 o 37.197  1.1370 13.645  0.8336  15.149  1.3196  12.646  1.0752  38.871  1.6974 35.524  1.5134 3.346714       2.274088  
1 1 1 3   9   14 o 66.611  3.9988 0.0000  0.0000  ?       ?       45.204  5.3272  ?       ?      66.611  3.9988 ?              ?         
1 1 1 3   9   15 o 66.617  2.8496 45.380  3.7794  48.407  5.6814  42.977  5.0618  68.545  4.1443 64.690  3.9123 3.854958       5.699264  
1 1 1 3   9   16 o 23.963  1.0437 5.3758  0.4560  4.8719  0.5330  6.7528  0.8810  22.033  1.2095 25.894  1.7012 -3.861120      2.087316  
1 1 1 3   9   17 f 36.433  1.1231 13.362  0.8177  12.841  1.1310  13.934  1.1837  35.690  1.5845 37.176  1.5920 -1.486042      2.246113  
1 1 1 3   9   18 o 18.946  0.7338 3.5892  0.2752  3.7278  0.4240  3.4883  0.3618  19.255  1.1010 18.638  0.9705 0.6176262      1.467628  
1 1 1 3   9   19 o 5.3092  1.3640 0.2958  0.1456  0.2958  0.1456  ?       ?       5.3092  1.3640 ?       ?      ?              ?         
1 1 1 3   9   20 o 4.8156  1.0529 0.2383  0.1134  0.2840  0.1461  0.1692  0.1796  5.2022  1.3811 4.4289  1.5896 0.7732959      2.105833  
1 1 1 3   9   21 o 9.5532  0.7113 0.8892  0.1318  0.8013  0.1642  1.0483  0.2210  8.9190  0.9205 10.187  1.0847 -1.268357      1.422627  
1 1 1 3   9   22 o 27.912  1.3770 7.9614  0.7687  7.9614  0.7687  ?       ?       27.912  1.3770 ?       ?      ?              ?         
1 1 1 3   9   23 o 12.549  2.0488 2.0462  0.2626  2.0820  0.2699  1.4086  1.1392  14.328  0.9418 10.770  3.9879 3.557623       4.097618  
1 1 1 3   9   24 o 13.009  2.3615 1.9332  0.5822  1.5216  0.6942  2.9093  1.0690  11.101  3.0389 14.918  3.6155 -3.817048      4.723042  
1 1 1 3   9   25 o 14.933  1.3493 1.8256  0.3320  3.8710  0.8027  1.4036  0.3646  18.437  2.1767 11.429  1.5951 7.008286       2.698587  
1 1 1 3   9   26 o 5.9455  1.7419 0.0741  0.2897  0.7702  0.6317  -0.1112 0.3259  7.8262  2.9546 4.0648  1.8459 3.761405       3.483837  
1 1 1 3   9   29 o 7.1804  1.2240 0.4636  0.1479  0.3437  0.1644  0.9725  0.3387  5.4633  1.4713 8.8975  1.9565 -3.434186      2.447988  
1 1 1 3   10  0  o 59.757  1.7590 35.718  2.1013  36.398  3.0259  35.086  2.9204  60.305  2.5089 59.209  2.4662 1.096111       3.518011  
1 1 1 3   10  1  o 40.670  1.2131 16.535  0.9858  16.819  1.4303  16.278  1.3607  41.002  1.7442 40.338  1.6866 0.6638069      2.426253  
1 1 1 3   10  2  o 98.054  2.8884 96.384  5.6617  98.116  8.1589  94.775  7.8631  98.901  4.1248 97.208  4.0445 1.693054       5.776801  
1 1 1 3   10  3  o 76.971  2.2695 59.376  3.4936  59.450  4.9469  59.303  4.9346  77.018  3.2115 76.924  3.2075 0.9467316E-01  4.538921  
1 1 1 3   10  4  f 252.518 7.6215 655.516 38.486  661.408 54.981  649.855 53.890  253.591 10.840 251.446 10.716 2.145187       15.24301  
1 1 1 3   10  5  o 69.506  2.0591 48.416  2.8614  48.897  4.1089  47.963  3.9871  69.839  2.9417 69.172  2.8820 0.6667404      4.118182  
1 1 1 3   10  6  o 74.059  2.1870 55.025  3.2389  55.508  4.6258  54.560  4.5364  74.376  3.1097 73.741  3.0759 0.6351929      4.373977  
1 1 1 3   10  7  o 138.234 4.1122 192.792 11.327  203.795 16.910  183.837 15.256  141.746 5.9651 134.721 5.6620 7.025330       8.224393  
1 1 1 3   10  8  o 27.514  0.8752 7.4965  0.4762  8.0863  0.7411  7.0817  0.6215  28.425  1.3036 26.603  1.1680 1.822094       1.750311  
1 1 1 3   10  9  o 105.782 3.8779 113.209 7.6860  115.209 13.514  112.253 9.3446  106.175 6.3638 105.389 4.4334 0.7863998      7.755853  
1 1 1 3   10  10 o 37.102  1.5650 13.344  1.1296  11.965  1.4135  15.781  1.8790  34.547  2.0458 39.658  2.3690 -5.111694      3.130060  
1 1 1 3   10  11 o 64.777  2.7227 41.928  3.4994  45.680  5.3716  39.161  4.6124  67.246  3.9940 62.308  3.7013 4.938530       5.445311  
1 1 1 3   10  12 o 37.209  1.1453 13.875  0.8520  13.412  1.1958  14.352  1.2143  36.578  1.6346 37.840  1.6046 -1.261631      2.290504  
1 1 1 3   10  13 o 25.214  1.1461 0.0000  0.0000  ?       ?       6.3669  0.5779  ?       ?      25.214  1.1461 ?              ?         
1 1 1 3   10  14 f 18.775  0.7147 3.5124  0.2671  3.7147  0.4021  3.3527  0.3572  19.255  1.0441 18.295  0.9763 0.9600277      1.429425  
1 1 1 3   10  15 o 24.745  1.2180 6.1445  0.6028  6.1445  0.6028  ?       ?       24.745  1.2180 ?       ?      ?              ?         
1 1 1 3   10  16 f 46.679  1.4153 22.057  1.3212  21.853  1.8642  22.263  1.8729  46.460  2.0062 46.897  1.9968 -0.4367981     2.830559  
1 1 1 3   10  17 o 19.403  0.7426 3.7896  0.2876  3.5853  0.4117  3.9843  0.4020  18.888  1.0899 19.918  1.0090 -1.030529      1.485268  
1 1 1 3   10  18 o 31.361  0.9953 9.9159  0.6221  10.173  0.9238  9.7024  0.8415  31.721  1.4561 31.001  1.3572 0.7207718      1.990535  
1 1 1 3   10  19 o 5.2942  0.9689 0.0623  0.1305  -0.1933 0.1547  0.6950  0.2433  2.4459  1.1631 8.1426  1.5500 -5.696678      1.937814  
1 1 1 3   10  20 o 15.633  1.5747 2.6603  0.3556  2.4349  0.8366  2.7100  0.3928  14.898  2.9118 16.369  1.1999 -1.470941      3.149303  
1 1 1 3   10  21 o 35.566  2.5406 13.489  1.8072  13.489  1.8072  ?       ?       35.566  2.5406 ?       ?      ?              ?         
1 1 1 3   10  22 o 12.975  0.6761 1.6979  0.1749  1.6022  0.2363  1.8139  0.2601  12.575  0.9394 13.374  0.9725 -0.7988033     1.352167  
1 1 1 3   10  23 o 10.350  0.9310 1.0872  0.1927  1.0872  0.1927  ?       ?       10.350  0.9310 ?       ?      ?              ?         
1 1 1 3   10  24 o 18.298  0.8549 3.4568  0.3046  3.3748  0.3872  3.5901  0.4935  18.091  1.0701 18.505  1.3335 -0.4140167     1.709752  
1 1 1 3   10  25 o 5.5367  2.1163 0.0000  0.0000  ?       ?       0.2869  0.3274  ?       ?      5.5367  2.1163 ?              ?         
1 1 1 3   10  26 o 3.6764  1.4952 0.0766  0.1728  0.0766  0.1728  ?       ?       3.6764  1.4952 ?       ?      ?              ?         
1 1 1 3   10  27 o 8.3310  1.0478 0.6024  0.1503  0.4477  0.1692  1.1798  0.3268  6.3353  1.3740 10.327  1.5823 -3.991408      2.095616  
1 1 1 3   10  28 o 4.9159  2.0472 0.0000  0.0000  ?       ?       0.1944  0.3335  ?       ?      4.9159  2.0472 ?              ?         
1 1 1 3   11  0  o 108.092 3.1984 117.321 6.9142  116.190 9.7270  118.476 9.8302  107.566 4.5214 108.618 4.5251 -1.052422      6.396871  
1 1 1 3   11  1  o 60.220  2.5096 36.352  3.0217  36.967  4.3397  35.773  4.2098  60.713  3.5740 59.727  3.5242 0.9861946      5.019292  
1 1 1 3   11  2  o 66.656  2.7803 43.852  3.6574  49.101  5.7645  40.315  4.7318  69.926  4.1218 63.386  3.7325 6.540527       5.560694  
1 1 1 3   11  3  f 192.963 8.3016 386.737 32.034  390.645 45.761  382.981 44.857  193.882 11.801 192.045 11.679 1.836578       16.60316  
1 1 1 3   11  4  f 48.002  2.0076 22.441  1.8832  20.210  2.3776  26.196  3.0851  44.902  2.6475 51.103  3.0186 -6.201149      4.015119  
1 1 1 3   11  5  o 108.299 4.5651 118.420 9.8409  126.262 14.813  112.224 13.167  111.439 6.6460 105.159 6.2604 6.280121       9.130280  
1 1 1 3   11  6  o 142.283 6.0930 208.820 17.324  214.282 25.131  203.875 23.913  143.996 8.7264 140.569 8.5058 3.426880       12.18600  
1 1 1 3   11  7  o 50.331  1.4931 25.388  1.5028  25.480  2.1415  25.299  2.1096  50.420  2.1237 50.242  2.0994 0.1775970      2.986183  
1 1 1 3   11  8  o 36.267  1.5330 0.0000  0.0000  ?       ?       13.170  1.1119  ?       ?      36.267  1.5330 ?              ?         
1 1 1 3   11  9  o 55.022  1.6467 30.371  1.8120  30.169  2.5640  30.573  2.5613  54.838  2.3378 55.205  2.3198 -0.3677216     3.293416  
1 1 1 3   11  10 f 97.432  2.8945 95.987  5.6395  96.974  8.0579  95.039  7.8955  97.918  4.1146 96.947  4.0721 0.9706192      5.788947  
1 1 1 3   11  11 o 34.265  1.0601 11.769  0.7262  11.591  1.0367  11.941  1.0175  34.008  1.5242 34.521  1.4737 -0.5127029     2.120200  
1 1 1 3   11  12 o 47.321  1.4324 22.502  1.3551  22.456  1.9442  22.545  1.8897  47.271  2.0565 47.372  1.9946 -0.1008186     2.864876  
1 1 1 3   11  13 o 17.735  0.6855 3.1380  0.2420  3.2740  0.3630  3.0292  0.3247  18.079  1.0039 17.391  0.9336 0.6872025      1.370964  
1 1 1 3   11  14 o 6.3896  1.1947 0.4229  0.1470  0.4229  0.1470  ?       ?       6.3896  1.1947 ?       ?      ?              ?         
1 1 1 3   11  15 o 16.736  0.7954 2.7902  0.2582  2.7259  0.3258  2.8988  0.4236  16.486  0.9881 16.986  1.2468 -0.4998474     1.590830  
1 1 1 3   11  16 o 30.960  1.4865 9.7032  0.9008  10.012  1.4385  9.5039  1.1553  31.310  2.2972 30.609  1.8872 0.7010689      2.972979  
1 1 1 3   11  17 o 33.191  1.4063 10.276  0.7575  12.941  1.7459  9.6577  0.8407  35.446  2.4627 30.936  1.3588 4.510130       2.812696  
1 1 1 3   11  20 o 27.678  0.9204 7.7522  0.5050  8.0512  0.7730  7.5296  0.6670  28.115  1.3747 27.241  1.2242 0.8746300      1.840807  
1 1 1 3   11  21 o 8.6307  0.8879 0.7065  0.1409  0.6320  0.1655  0.9028  0.2686  7.8907  1.0488 9.3706  1.4331 -1.479891      1.775849  
1 1 1 3   11  22 o 12.954  0.9699 1.7038  0.2513  1.7038  0.2513  ?       ?       12.954  0.9699 ?       ?      ?              ?         
1 1 1 3   11  23 o 14.558  0.7169 2.1555  0.2068  2.3126  0.3189  2.0415  0.2717  14.993  1.0635 14.123  0.9618 0.8701429      1.433876  
1 1 1 3   11  24 o 7.3039  2.1431 0.0000  0.0000  ?       ?       0.6165  0.3333  ?       ?      7.3039  2.1431 ?              ?         
1 1 1 3   11  26 o 2.2048  1.0934 -0.4026 0.1819  -0.4026 0.1819  ?       ?       2.2048  1.0934 ?       ?      ?              ?         
1 1 1 3   11  27 o 4.8731  2.0554 0.0000  0.0000  ?       ?       0.1400  0.3431  ?       ?      4.8731  2.0554 ?              ?         
1 1 1 3   11  28 o 10.553  0.9257 0.9947  0.1698  0.7962  0.1910  1.7402  0.3703  8.6407  1.1054 12.465  1.4853 -3.824423      1.851496  
1 1 1 3   12  0  o 44.108  1.3059 19.416  1.1493  20.271  1.6971  18.691  1.5621  45.002  1.8856 43.214  1.8074 1.787701       2.611895  
1 1 1 3   12  1  o 65.346  1.9437 42.798  2.5401  42.223  3.5791  43.381  3.6055  64.903  2.7572 65.788  2.7402 -0.8849716     3.887306  
1 1 1 3   12  2  o 234.265 7.1168 568.197 33.342  572.042 47.497  564.461 46.815  235.014 10.105 233.516 10.024 1.497955       14.23356  
1 1 1 3   12  3  o 91.018  3.3740 79.173  5.4102  92.942  10.924  74.698  6.2277  95.821  5.7002 86.216  3.6117 9.604630       6.748032  
1 1 1 3   12  4  o 97.543  2.8851 95.678  5.6219  98.599  8.1919  93.077  7.7293  98.938  4.1399 96.148  4.0195 2.790627       5.770188  
1 1 1 3   12  5  o 61.254  1.8116 37.595  2.2170  38.597  3.2239  36.696  3.0538  62.025  2.5989 60.483  2.5245 1.541565       3.623138  
1 1 1 3   12  6  o 47.834  1.7236 23.298  1.6074  24.720  2.0924  21.251  2.5107  49.661  2.1067 46.007  2.7286 3.653610       3.447264  
1 1 1 3   12  7  o 71.130  2.1149 50.832  3.0076  49.752  4.1858  51.984  4.3242  70.351  2.9750 71.908  3.0068 -1.556343      4.229780  
1 1 1 3   12  8  f 144.818 4.3426 214.243 12.575  211.473 17.559  217.159 18.017  143.877 6.1021 145.759 6.1804 -1.881683      8.685244  
1 1 1 3   12  9  o 73.388  2.1773 54.237  3.1956  53.795  4.4933  54.690  4.5458  73.086  3.0740 73.690  3.0844 -0.6034851     4.354657  
1 1 1 3   12  10 o 60.628  1.8040 36.964  2.1859  37.676  3.1610  36.312  3.0262  61.182  2.5833 60.073  2.5187 1.108692       3.607953  
1 1 1 3   12  11 o 92.463  3.9984 88.393  7.3626  93.587  11.037  84.228  9.8831  94.794  5.8215 90.132  5.4826 4.661278       7.996769  
1 1 1 3   12  12 o 59.012  2.5456 35.531  2.9959  36.733  4.4341  34.522  4.0638  59.890  3.7019 58.134  3.4952 1.755741       5.091150  
1 1 1 3   12  13 o 17.866  2.5763 3.2417  0.9205  3.2417  0.9205  ?       ?       17.866  2.5763 ?       ?      ?              ?         
1 1 1 3   12  14 o 15.417  0.6504 2.3836  0.2005  2.3558  0.2865  2.4104  0.2806  15.328  0.9346 15.506  0.9049 -0.1778183     1.300885  
1 1 1 3   12  15 o 58.388  1.7758 34.840  2.0677  36.358  3.0667  33.575  2.7997  59.513  2.5765 57.263  2.4446 2.249073       3.551685  
1 1 1 3   12  16 o 37.580  1.1649 14.205  0.8689  15.127  1.3281  13.515  1.1488  38.616  1.7197 36.543  1.5719 2.072697       2.329845  
1 1 1 3   12  17 o 23.386  0.8090 5.4237  0.3708  5.9685  0.5973  5.0821  0.4730  24.310  1.2285 22.462  1.0529 1.848398       1.617979  
1 1 1 3   12  18 o 27.327  0.9052 7.5756  0.4940  7.3258  0.7103  7.8096  0.6875  26.879  1.3214 27.776  1.2376 -0.8970051     1.810479  
1 1 1 3   12  19 o 24.734  0.8579 6.2178  0.4232  6.0080  0.6158  6.4055  0.5825  24.323  1.2659 25.146  1.1582 -0.8231945     1.715768  
1 1 1 3   12  20 o 25.411  1.2834 6.5944  0.6523  6.5944  0.6523  ?       ?       25.411  1.2834 ?       ?      ?              ?         
1 1 1 3   12  21 o 19.086  0.7453 3.7094  0.2819  3.6986  0.4278  3.7176  0.3748  19.038  1.1236 19.133  0.9794 -0.9477615E-01 1.490551  
1 1 1 3   12  23 o 4.8754  1.6601 0.0000  0.0000  ?       ?       0.2439  0.1939  ?       ?      4.8754  1.6601 ?              ?         
1 1 1 3   12  24 o 20.714  1.2147 4.5031  0.5032  4.5031  0.5032  ?       ?       20.714  1.2147 ?       ?      ?              ?         
1 1 1 3   12  25 o 18.651  1.2813 3.6951  0.4779  3.6951  0.4779  ?       ?       18.651  1.2813 ?       ?      ?              ?         
1 1 1 3   12  26 o 5.7692  1.3183 0.3973  0.1634  0.4274  0.1850  0.2905  0.3486  6.1100  1.5186 5.4284  2.1554 0.6815577      2.636623  
1 1 1 3   12  27 o 3.5905  1.1525 -0.0261 0.1569  0.0267  0.1743  -0.2507 0.3597  3.3708  1.4450 3.8102  1.7959 -0.4394116     2.305005  
1 1 1 3   13  0  o 31.121  0.9415 9.6684  0.5845  9.9999  0.8632  9.3877  0.7943  31.612  1.3654 30.630  1.2966 0.9820213      1.882911  
1 1 1 3   13  1  o 48.370  1.4333 23.406  1.3850  24.012  2.0157  22.864  1.9063  48.961  2.0585 47.779  1.9949 1.182098       2.866532  
1 1 1 3   13  2  o 57.377  1.7017 33.000  1.9526  32.573  2.7399  33.441  2.7834  57.000  2.4034 57.754  2.4097 -0.7538605     3.403366  
1 1 1 3   13  3  o 84.503  3.5290 0.0000  0.0000  ?       ?       71.843  5.9643  ?       ?      84.503  3.5290 ?              ?         
1 1 1 3   13  4  f 74.626  2.2089 55.977  3.2968  55.724  4.6471  56.234  4.6778  74.457  3.1207 74.796  3.1270 -0.3394775     4.417766  
1 1 1 3   13  5  o 95.965  4.0626 93.636  7.7835  97.137  11.424  90.602  10.633  97.602  5.8524 94.328  5.6364 3.274307       8.125248  
1 1 1 3   13  6  f 105.264 6.3346 113.434 13.336  113.434 13.336  ?       ?       105.264 6.3346 ?       ?      ?              ?         
1 1 1 3   13  7  o 88.706  3.7557 80.052  6.6609  81.163  9.5685  79.008  9.2780  89.289  5.3582 88.123  5.2642 1.165749       7.511455  
1 1 1 3   13  8  o 154.435 5.8565 254.658 17.261  244.053 28.649  260.702 21.626  150.523 9.5165 158.348 6.8287 -7.824982      11.71303  
1 1 1 3   13  9  o 121.580 3.6702 151.854 8.9192  155.054 12.879  148.905 12.364  122.775 5.2449 120.385 5.1353 2.389946       7.340346  
1 1 1 3   13  10 o 41.859  1.2885 17.534  1.0767  16.420  1.4701  18.822  1.5812  40.431  1.8181 43.286  1.8265 -2.855106      2.577069  
1 1 1 3   13  11 o 83.896  2.5370 72.033  4.2566  71.255  5.9757  72.835  6.0647  83.439  3.5809 84.352  3.5949 -0.9127274     5.074051  
1 1 1 3   13  12 o 19.660  0.9722 0.0000  0.0000  ?       ?       3.8740  0.3823  ?       ?      19.660  0.9722 ?              ?         
1 1 1 3   13  13 o 40.494  1.2401 16.555  1.0040  16.503  1.4357  16.604  1.4046  40.428  1.7757 40.560  1.7315 -0.1327248     2.480132  
1 1 1 3   13  14 o 49.018  1.4928 24.454  1.4625  24.702  2.1118  24.225  2.0273  49.243  2.1442 48.793  2.0775 0.4499512      2.985569  
1 1 1 3   13  15 o 29.698  0.9710 8.7954  0.5677  9.4815  0.8984  8.3394  0.7325  30.631  1.4665 28.764  1.2732 1.867109       1.942070  
1 1 1 3   13  16 o 21.071  1.0132 0.0000  0.0000  ?       ?       4.4697  0.4270  ?       ?      21.071  1.0132 ?              ?         
1 1 1 3   13  17 o 16.896  0.9285 0.0000  0.0000  ?       ?       2.8744  0.3138  ?       ?      16.896  0.9285 ?              ?         
1 1 1 3   13  18 o 5.9619  1.0075 0.3254  0.1179  0.1945  0.1440  0.5912  0.2052  4.4244  1.4299 7.4993  1.4196 -3.074900      2.014915  
1 1 1 3   13  19 o 6.3513  1.1651 0.4227  0.1425  0.4227  0.1425  ?       ?       6.3513  1.1651 ?       ?      ?              ?         
1 1 1 3   13  20 o 14.014  0.8834 2.1029  0.2320  2.3310  0.2925  1.7160  0.3810  15.154  0.9653 12.874  1.4799 2.279969       1.766878  
1 1 1 3   13  21 o 14.314  0.7326 2.0147  0.2049  2.4986  0.3368  1.7305  0.2581  15.612  1.0788 13.017  0.9914 2.594332       1.465172  
1 1 1 3   13  22 o 13.854  0.9072 2.0517  0.2457  2.3477  0.3330  1.6983  0.3639  15.054  1.1061 12.653  1.4382 2.401123       1.814348  
1 1 1 3   13  23 o 25.312  1.8088 0.0000  0.0000  ?       ?       7.0997  0.9157  ?       ?      25.312  1.8088 ?              ?         
1 1 1 3   13  25 o 6.0366  1.4610 0.4150  0.1747  0.4150  0.1747  ?       ?       6.0366  1.4610 ?       ?      ?              ?         
1 1 1 3   13  26 o 2.6172  0.9145 -0.3517 0.1531  -0.2060 0.1688  -1.0244 0.3628  2.4779  1.1883 2.7564  1.3905 -0.2785113     1.829077  
1 1 1 3   14  0  o 60.348  1.7829 36.482  2.1496  37.557  3.1285  35.520  2.9586  61.187  2.5565 59.510  2.4858 1.677296       3.565764  
1 1 1 3   14  1  o 94.190  2.7880 89.383  5.2499  90.900  7.5570  87.967  7.2986  94.956  3.9792 93.425  3.9061 1.530487       5.576027  
1 1 1 3   14  2  o 84.955  2.5307 72.676  4.2997  72.414  6.1021  72.934  6.0597  84.800  3.5979 85.110  3.5599 -0.3101501     5.061419  
1 1 1 3   14  3  o 152.040 5.7330 235.309 15.954  251.878 29.544  228.488 18.956  154.659 9.5515 149.421 6.3432 5.237915       11.46590  
1 1 1 3   14  4  o 89.817  2.6715 81.248  4.7934  83.452  6.9824  79.284  6.5921  90.955  3.8384 88.678  3.7169 2.276863       5.343060  
1 1 1 3   14  5  o 80.833  3.4214 0.0000  0.0000  ?       ?       65.797  5.5312  ?       ?      80.833  3.4214 ?              ?         
1 1 1 3   14  6  o 30.944  0.9698 9.5718  0.5996  9.0468  0.8289  10.148  0.8685  30.056  1.3790 31.833  1.3641 -1.777657      1.939699  
1 1 1 3   14  7  o 18.721  0.7158 3.4228  0.2618  3.8986  0.4280  3.1384  0.3309  19.734  1.0845 17.708  0.9344 2.025652       1.431536  
1 1 1 3   14  9  o 21.650  0.7828 4.6867  0.3355  4.7640  0.5145  4.6294  0.4425  21.803  1.1798 21.498  1.0292 0.3044910      1.565613  
1 1 1 3   14  10 f 57.881  1.7381 33.902  2.0121  33.740  2.8467  34.063  2.8443  57.741  2.4651 58.020  2.4511 -0.2792664     3.476291  
1 1 1 3   14  11 o 66.319  1.9994 44.913  2.6519  44.616  3.7368  45.214  3.7641  66.099  2.8267 66.539  2.8285 -0.4404297     3.998794  
1 1 1 3   14  12 o 42.217  1.3023 18.021  1.0994  17.631  1.5530  18.413  1.5565  41.755  1.8597 42.680  1.8235 -0.9248810     2.604552  
1 1 1 3   14  13 o 16.880  0.9143 0.0000  0.0000  ?       ?       2.8595  0.3087  ?       ?      16.880  0.9143 ?              ?         
1 1 1 3   14  14 o 43.718  1.3479 19.463  1.1781  19.294  1.6837  19.625  1.6491  43.520  1.9344 43.915  1.8776 -0.3959579     2.695774  
1 1 1 3   14  15 o 18.994  0.7342 3.5620  0.2725  3.9591  0.4438  3.3217  0.3452  19.816  1.1197 18.172  0.9499 1.644302       1.468404  
1 1 1 3   14  16 o 25.495  1.1631 0.0000  0.0000  ?       ?       6.5705  0.5931  ?       ?      25.495  1.1631 ?              ?         
1 1 1 3   14  17 o 11.269  0.9307 1.2804  0.2098  1.2804  0.2098  ?       ?       11.269  0.9307 ?       ?      ?              ?         
1 1 1 3   14  18 o 10.656  0.9022 1.1202  0.1733  1.0730  0.2030  1.2473  0.3330  10.297  0.9856 11.014  1.5115 -0.7171059     1.804449  
1 1 1 3   14  19 o 15.392  0.8716 2.2995  0.2437  2.1370  0.2853  2.7382  0.4687  14.506  0.9832 16.279  1.4395 -1.772386      1.743249  
1 1 1 3   14  20 o 8.1277  1.0579 0.9033  0.1692  1.3564  0.2130  0.1287  0.2785  11.548  0.9222 4.7079  1.9043 6.839644       2.115872  
1 1 1 3   14  21 o 19.351  0.7870 3.7009  0.2928  4.5443  0.5046  3.2729  0.3595  20.875  1.2087 17.827  1.0083 3.047443       1.574036  
1 1 1 3   14  22 o 23.383  0.8742 5.7061  0.4017  5.8834  0.6330  5.5866  0.5198  23.590  1.3416 23.177  1.1213 0.4127331      1.748483  
1 1 1 3   14  23 o 4.7763  1.7307 0.0000  0.0000  ?       ?       0.2273  0.2133  ?       ?      4.7763  1.7307 ?              ?         
1 1 1 3   14  25 o 3.5164  1.0546 -0.0421 0.1560  0.1755  0.1812  -0.6654 0.3067  4.2403  1.5864 2.7925  1.3898 1.447776       2.109110  
1 1 1 3   15  0  o 23.795  0.7619 5.6618  0.3621  5.7413  0.5277  5.5912  0.4978  23.952  1.1015 23.638  1.0529 0.3144588      1.523759  
1 1 1 3   15  1  f 63.321  1.8738 40.180  2.3689  41.633  3.4759  38.919  3.2370  64.383  2.6994 62.259  2.5996 2.123615       3.747660  
1 1 1 3   15  2  o 101.755 3.0198 104.629 6.1451  103.903 8.6298  105.376 8.7525  101.400 4.2553 102.109 4.2859 -0.7084732     6.039577  
1 1 1 3   15  3  o 32.423  1.4145 0.0000  0.0000  ?       ?       10.526  0.9172  ?       ?      32.423  1.4145 ?              ?         
1 1 1 3   15  4  o 65.622  1.9483 43.309  2.5567  43.696  3.6533  42.938  3.5792  65.906  2.7716 65.337  2.7390 0.5697250      3.896649  
1 1 1 3   15  5  o 27.765  0.8922 7.4476  0.4812  8.8546  0.8044  6.6639  0.6004  29.731  1.3528 25.798  1.1636 3.933081       1.784414  
1 1 1 3   15  6  o 57.466  2.4486 0.0000  0.0000  ?       ?       33.238  2.8142  ?       ?      57.466  2.4486 ?              ?         
1 1 1 3   15  7  o 35.188  1.0851 12.424  0.7632  12.342  1.0977  12.502  1.0617  35.072  1.5649 35.303  1.5037 -0.2315559     2.170282  
1 1 1 3   15  8  o 32.261  1.0274 10.458  0.6622  10.049  0.9455  10.852  0.9277  31.637  1.4942 32.884  1.4105 -1.246996      2.054826  
1 1 1 3   15  9  o 45.003  1.3609 20.418  1.2243  20.530  1.7603  20.314  1.7039  45.117  1.9509 44.889  1.8979 0.2277870      2.721770  
1 1 1 3   15  10 o 70.623  2.1422 50.997  3.0180  48.749  4.0952  53.670  4.4651  68.961  2.9692 72.285  3.0886 -3.324364      4.284301  
1 1 1 3   15  11 o 36.327  1.1280 13.244  0.8172  12.341  1.1066  14.327  1.2119  34.976  1.5820 37.679  1.6082 -2.703075      2.255919  
1 1 1 3   15  12 o 25.369  0.8596 6.3505  0.4249  7.0365  0.6972  5.9452  0.5360  26.422  1.3194 24.316  1.1021 2.106096       1.719162  
1 1 1 3   15  13 o 28.157  1.0499 8.0884  0.5716  7.7508  0.9254  8.2966  0.7268  27.634  1.6744 28.681  1.2670 -1.047245      2.099709  
1 1 1 3   15  14 o 6.2996  1.1925 0.3287  0.1276  0.2658  0.1413  0.6075  0.2975  5.0413  1.3669 7.5578  1.9544 -2.516529      2.384961  
1 1 1 3   15  15 o 24.709  1.0575 6.2044  0.5134  6.1585  0.6655  6.2719  0.8068  24.637  1.3506 24.782  1.6278 -0.1452389     2.115087  
1 1 1 3   15  16 o 10.824  0.6928 1.1494  0.1466  1.0360  0.1854  1.3390  0.2397  10.137  0.9143 11.511  1.0410 -1.373817      1.385515  
1 1 1 3   15  17 o 17.483  1.0629 3.0993  0.3717  3.0993  0.3717  ?       ?       17.483  1.0629 ?       ?      ?              ?         
1 1 1 3   15  18 o 11.504  0.6979 1.3164  0.1583  1.1908  0.2039  1.5068  0.2510  10.835  0.9409 12.172  1.0311 -1.336190      1.395881  
1 1 1 3   15  19 o 4.6294  1.4674 0.2219  0.1522  0.2219  0.1522  ?       ?       4.6294  1.4674 ?       ?      ?              ?         
1 1 1 3   15  20 o 9.0703  1.0341 0.8481  0.1876  0.8481  0.1876  ?       ?       9.0703  1.0341 ?       ?      ?              ?         
1 1 1 3   15  21 o 11.364  1.5150 0.0000  0.0000  ?       ?       1.3828  0.3443  ?       ?      11.364  1.5150 ?              ?         
1 1 1 3   15  22 o 3.6356  1.3035 -0.6772 0.2822  -2.5446 0.9141  -0.4804 0.2967  4.2277  2.1424 3.0435  1.4854 1.184186       2.606947  
1 1 1 3   15  23 o 6.4085  2.8811 0.2057  0.7727  0.2057  0.7727  ?       ?       6.4085  2.8811 ?       ?      ?              ?         
1 1 1 3   16  0  o 47.266  1.9969 0.0000  0.0000  ?       ?       22.396  1.8877  ?       ?      47.266  1.9969 ?              ?         
1 1 1 3   16  1  o 73.107  2.1661 53.809  3.1672  53.564  4.4727  54.055  4.4854  72.940  3.0660 73.274  3.0607 -0.3337860     4.332289  
1 1 1 3   16  2  o 57.254  2.0658 33.638  2.3138  29.327  3.5184  36.923  3.0713  53.910  3.2632 60.598  2.5341 -6.688221      4.131610  
1 1 1 3   16  3  o 48.333  1.4464 23.444  1.3973  23.752  2.0168  23.160  1.9377  48.635  2.0734 48.030  2.0172 0.6052055      2.892796  
1 1 1 3   16  4  o 62.233  1.8510 38.969  2.3012  40.034  3.3515  38.018  3.1652  63.030  2.6586 61.437  2.5760 1.593277       3.701926  
1 1 1 3   16  5  o 38.564  1.4383 14.806  1.0421  14.529  1.2665  15.385  1.8338  38.047  1.6644 39.082  2.3461 -1.034740      2.876579  
1 1 1 3   16  6  o 59.160  1.7717 35.234  2.0904  33.556  2.8308  37.246  3.1001  57.630  2.4560 60.690  2.5541 -3.060345      3.543342  
1 1 1 3   16  7  o 21.504  1.0355 0.0000  0.0000  ?       ?       4.6342  0.4453  ?       ?      21.504  1.0355 ?              ?         
1 1 1 3   16  8  o 9.1161  0.6790 0.7929  0.1206  0.6538  0.1515  1.0340  0.1995  8.0763  0.9379 10.156  0.9821 -2.079468      1.358019  
1 1 1 3   16  9  o 55.128  2.3746 31.388  2.6137  32.626  3.8330  30.311  3.5733  56.111  3.4156 54.146  3.2996 1.964390       4.749101  
1 1 1 3   16  10 o 14.141  0.7918 2.0012  0.2159  1.9782  0.2708  2.0412  0.3578  14.040  0.9643 14.243  1.2561 -0.2036495     1.583514  
1 1 1 3   16  11 o 24.900  1.1320 0.0000  0.0000  ?       ?       6.2383  0.5637  ?       ?      24.900  1.1320 ?              ?         
1 1 1 3   16  12 o 5.3504  1.3389 0.3007  0.1431  0.3007  0.1431  ?       ?       5.3504  1.3389 ?       ?      ?              ?         
1 1 1 3   16  13 o 4.9775  0.7819 -0.0379 0.1158  -0.3734 0.1409  0.6615  0.2034  1.8648  0.9301 8.0901  1.2571 -6.225271      1.563751  
1 1 1 3   16  14 o 20.892  1.0207 0.0000  0.0000  ?       ?       4.4010  0.4265  ?       ?      20.892  1.0207 ?              ?         
1 1 1 3   16  15 o 31.678  1.0346 10.241  0.6522  10.280  0.9725  10.209  0.8794  31.700  1.5338 31.656  1.3890 0.4447174E-01  2.069287  
1 1 1 3   16  16 o 11.196  1.1220 0.0000  0.0000  ?       ?       1.2737  0.2512  ?       ?      11.196  1.1220 ?              ?         
1 1 1 3   16  17 f 12.951  1.8344 1.5040  0.3112  2.5018  0.9544  1.3852  0.3292  14.321  3.3822 11.582  1.4214 2.738466       3.668742  
1 1 1 3   16  18 o 7.3941  1.6992 0.6878  0.3037  -0.7902 0.9286  0.8649  0.3214  5.9435  2.8350 8.8446  1.8742 -2.901142      3.398479  
1 1 1 3   16  19 o 7.7266  3.2291 0.5971  0.8342  0.5971  0.8342  ?       ?       7.7266  3.2291 ?       ?      ?              ?         
1 1 1 3   16  20 o 10.079  1.1655 0.0000  0.0000  ?       ?       1.0580  0.2349  ?       ?      10.079  1.1655 ?              ?         
1 1 1 3   16  22 f 15.493  0.7352 2.4948  0.2269  2.2053  0.3127  2.8167  0.3297  14.523  1.0766 16.462  1.0014 -1.938580      1.470353  
1 1 1 3   16  23 o 2.8192  0.9352 -0.2138 0.1425  -0.0444 0.1798  -0.4992 0.2334  3.1401  1.4014 2.4982  1.2388 0.6419170      1.870411  
1 1 1 3   16  24 o 7.6636  1.0641 0.6636  0.1553  0.6092  0.2016  0.7432  0.2437  7.3215  1.4275 8.0056  1.5785 -0.6841545     2.128245  
1 1 1 3   17  0  o 51.404  1.5334 26.506  1.5750  25.672  2.1714  27.432  2.2880  50.554  2.1476 52.253  2.1894 -1.699505      3.066819  
1 1 1 3   17  1  o 78.128  3.3201 62.250  5.1736  65.277  7.6661  59.718  7.0110  79.825  4.8018 76.431  4.5865 3.394516       6.640244  
1 1 1 3   17  2  o 33.468  2.0080 0.0000  0.0000  ?       ?       11.255  1.3441  ?       ?      33.468  2.0080 ?              ?         
1 1 1 3   17  3  o 11.721  0.7100 1.3791  0.1639  1.3949  0.2145  1.3570  0.2540  11.804  0.9087 11.639  1.0910 0.1645994      1.419913  
1 1 1 3   17  4  o 27.923  1.1963 7.8366  0.6680  7.9033  0.9423  7.7693  0.9472  28.044  1.6801 27.803  1.7033 0.2405262      2.392521  
1 1 1 3   17  5  o 22.887  1.3885 5.2586  0.6356  5.2586  0.6356  ?       ?       22.887  1.3885 ?       ?      ?              ?         
1 1 1 3   17  6  o 25.203  1.1319 0.0000  0.0000  ?       ?       6.3723  0.5706  ?       ?      25.203  1.1319 ?              ?         
1 1 1 3   17  7  o 31.816  1.0018 10.189  0.6370  9.9515  0.9108  10.416  0.8914  31.449  1.4480 32.184  1.3848 -0.7348099     2.003634  
1 1 1 3   17  8  o 48.746  2.0699 0.0000  0.0000  ?       ?       24.128  2.0180  ?       ?      48.746  2.0699 ?              ?         
1 1 1 3   17  9  o 16.348  0.6586 2.6863  0.2151  2.5910  0.3083  2.7767  0.3001  16.063  0.9596 16.633  0.9022 -0.5696774     1.317126  
1 1 1 3   17  10 o 18.276  0.9427 0.0000  0.0000  ?       ?       3.3549  0.3446  ?       ?      18.276  0.9427 ?              ?         
1 1 1 3   17  11 o 19.727  0.7177 3.8700  0.2802  4.2361  0.4355  3.6115  0.3659  20.507  1.0619 18.947  0.9657 1.560041       1.435315  
1 1 1 3   17  12 o 2.5666  1.1595 -0.0674 0.1267  -0.0674 0.1267  ?       ?       2.5666  1.1595 ?       ?      ?              ?         
1 1 1 3   17  13 o 19.764  1.4138 0.0000  0.0000  ?       ?       3.9702  0.5589  ?       ?      19.764  1.4138 ?              ?         
1 1 1 3   17  14 o 27.607  1.4958 7.3742  0.7408  9.3587  1.4700  6.6987  0.8576  29.692  2.4753 25.523  1.6801 4.169472       2.991655  
1 1 1 3   17  15 o 10.313  1.3904 2.0075  0.2858  -1.5805 0.9367  2.3759  0.3001  5.3106  2.6025 15.315  0.9799 -10.00454      2.780876  
1 1 1 3   17  16 o 14.164  0.6888 2.0379  0.1950  2.0752  0.2734  1.9992  0.2783  14.300  0.9561 14.028  0.9918 0.2720966      1.377590  
1 1 1 3   17  17 o 10.787  1.0847 0.0000  0.0000  ?       ?       1.1933  0.2340  ?       ?      10.787  1.0847 ?              ?         
1 1 1 3   17  18 o 20.968  1.1015 0.0000  0.0000  ?       ?       4.5535  0.4619  ?       ?      20.968  1.1015 ?              ?         
1 1 1 3   17  19 o 5.0045  1.0409 0.2634  0.1369  0.4650  0.1753  -0.0515 0.2191  6.5164  1.3863 3.4927  1.5531 3.023656       2.081867  
1 1 1 3   17  20 o 8.9700  0.9812 0.9028  0.1629  1.1707  0.2251  0.6078  0.2362  10.612  1.0607 7.3282  1.6510 3.283541       1.962383  
1 1 1 3   17  21 o 9.1468  0.8624 0.8770  0.1563  0.8267  0.2054  0.9463  0.2410  8.8626  1.1585 9.4310  1.2779 -0.5683336     1.724888  
1 1 1 3   17  22 o 15.896  0.7852 2.5511  0.2442  3.2127  0.3991  2.1550  0.3087  17.455  1.1431 14.337  1.0767 3.117400       1.570365  
1 1 1 3   17  23 o 4.4242  1.5914 0.2056  0.1801  0.2056  0.1801  ?       ?       4.4242  1.5914 ?       ?      ?              ?         
1 1 1 3   18  0  f 57.044  1.7001 32.786  1.9383  31.971  2.6815  33.678  2.8050  56.307  2.3812 57.781  2.4273 -1.474670      3.400273  
1 1 1 3   18  1  o 44.810  1.3481 20.125  1.2052  19.121  1.6359  21.317  1.7824  43.597  1.8762 46.024  1.9364 -2.427090      2.696200  
1 1 1 3   18  2  o 70.592  2.6299 50.282  3.4154  53.304  6.2639  49.004  4.0744  71.739  4.3657 69.445  2.9335 2.294762       5.259774  
1 1 1 3   18  4  o 31.686  1.3634 0.0000  0.0000  ?       ?       10.089  0.8640  ?       ?      31.686  1.3634 ?              ?         
1 1 1 3   18  5  o 28.098  1.2275 0.0000  0.0000  ?       ?       7.9303  0.6898  ?       ?      28.098  1.2275 ?              ?         
1 1 1 3   18  6  o 52.791  2.2489 0.0000  0.0000  ?       ?       28.364  2.3744  ?       ?      52.791  2.2489 ?              ?         
1 1 1 3   18  7  o 35.304  1.1046 12.593  0.7787  12.578  1.1333  12.606  1.0717  35.274  1.6065 35.334  1.5165 -0.6012344E-01 2.209176  
1 1 1 3   18  8  o 39.728  1.5212 15.822  1.1236  15.306  1.3493  16.991  2.0291  38.842  1.7369 40.615  2.4979 -1.773388      3.042454  
1 1 1 3   18  9  o 16.736  1.6602 2.9585  0.4192  2.8851  0.9512  2.9762  0.4670  16.316  3.0285 17.156  1.3612 -0.8405781     3.320311  
1 1 1 3   18  10 o 12.507  1.8548 1.7963  0.3371  1.4417  0.8568  1.8613  0.3667  11.453  3.4544 13.561  1.3520 -2.107830      3.709595  
1 1 1 3   18  11 f 3.9188  1.0428 0.0572  0.1103  -0.0256 0.1328  0.2409  0.1979  2.8409  1.2399 4.9968  1.6771 -2.155890      2.085665  
1 1 1 3   18  12 o 15.523  0.6721 2.4312  0.2085  2.3906  0.2987  2.4698  0.2913  15.394  0.9700 15.653  0.9305 -0.2585659     1.344153  
1 1 1 3   18  13 o 30.014  1.0058 9.0434  0.5889  9.9575  0.9616  8.4947  0.7450  31.147  1.5436 28.881  1.2898 2.266378       2.011564  
1 1 1 3   18  14 o 16.518  0.9445 0.0000  0.0000  ?       ?       2.7639  0.3120  ?       ?      16.518  0.9445 ?              ?         
1 1 1 3   18  15 o 18.659  0.7421 3.4771  0.2711  3.8650  0.4387  3.2373  0.3449  19.460  1.1272 17.858  0.9657 1.602196       1.484296  
1 1 1 3   18  16 o 3.7311  1.3982 0.1142  0.1409  0.1142  0.1409  ?       ?       3.7311  1.3982 ?       ?      ?              ?         
1 1 1 3   18  17 o 18.128  0.7902 3.2756  0.2773  3.9328  0.4682  2.9207  0.3441  19.422  1.2054 16.835  1.0219 2.587605       1.580301  
1 1 1 3   18  18 f 14.282  0.9425 2.1907  0.2528  2.2694  0.3127  2.0420  0.4298  14.802  1.0561 13.762  1.5615 1.040328       1.885090  
1 1 1 3   18  19 o 4.5770  0.9768 0.1260  0.1446  0.4711  0.1855  -0.4077 0.2308  6.5063  1.4617 2.6476  1.2961 3.858745       1.953547  
1 1 1 3   18  20 o 5.9552  1.1939 0.3797  0.1423  0.3151  0.1736  0.5119  0.2483  5.2957  1.5447 6.6147  1.8207 -1.318970      2.387700  
1 1 1 3   18  21 o 12.454  1.0302 1.7620  0.2417  2.0250  0.3126  1.3715  0.3809  13.865  1.1274 11.042  1.7246 2.823035       2.060429  
1 1 1 3   18  22 o 13.055  1.1382 0.0000  0.0000  ?       ?       1.8217  0.2972  ?       ?      13.055  1.1382 ?              ?         
1 1 1 3   19  0  o 51.306  2.1643 0.0000  0.0000  ?       ?       26.601  2.2209  ?       ?      51.306  2.1643 ?              ?         
1 1 1 3   19  1  o 59.726  1.8033 36.064  2.1452  34.164  2.8804  38.430  3.2147  57.995  2.4833 61.457  2.6154 -3.462025      3.606532  
1 1 1 3   19  2  o 24.968  1.3705 6.3089  0.6727  4.8746  0.9270  7.9049  0.9778  21.940  2.1125 27.995  1.7464 -6.054693      2.740951  
1 1 1 3   19  3  o 28.939  1.4349 8.4077  0.8239  7.0513  1.1142  10.044  1.2239  26.370  2.1126 31.507  1.9423 -5.136806      2.869705  
1 1 1 3   19  4  o 30.169  2.2490 9.2700  1.3570  9.2700  1.3570  ?       ?       30.169  2.2490 ?       ?      ?              ?         
1 1 1 3   19  5  o 29.732  1.3611 9.3174  0.7639  5.8718  1.0835  12.722  1.0770  23.971  2.2601 35.493  1.5172 -11.52242      2.722110  
1 1 1 3   19  6  o 24.906  0.8267 6.1834  0.4066  6.6129  0.6352  5.8851  0.5293  25.621  1.2395 24.190  1.0940 1.431284       1.653301  
1 1 1 3   19  7  o 12.945  0.9019 0.0000  0.0000  ?       ?       1.6835  0.2335  ?       ?      12.945  0.9019 ?              ?         
1 1 1 3   19  8  o 20.228  0.7684 3.8151  0.2889  4.9767  0.5413  3.3524  0.3416  22.200  1.2191 18.257  0.9356 3.943176       1.536744  
1 1 1 3   19  9  o 23.966  1.0979 0.0000  0.0000  ?       ?       5.7958  0.5263  ?       ?      23.966  1.0979 ?              ?         
1 1 1 3   19  11 o 15.939  1.0006 2.5655  0.3190  2.5655  0.3190  ?       ?       15.939  1.0006 ?       ?      ?              ?         
1 1 1 3   19  12 o 22.946  1.0835 0.0000  0.0000  ?       ?       5.3424  0.4972  ?       ?      22.946  1.0835 ?              ?         
1 1 1 3   19  13 o 20.755  1.0269 0.0000  0.0000  ?       ?       4.3796  0.4263  ?       ?      20.755  1.0269 ?              ?         
1 1 1 3   19  14 o 18.580  0.7579 3.4917  0.2772  3.6755  0.4370  3.3680  0.3585  18.958  1.1525 18.202  0.9847 0.7558823      1.515868  
1 1 1 3   19  15 o 9.2276  0.8030 0.8942  0.1426  0.9414  0.1819  0.8189  0.2298  9.5935  0.9478 8.8618  1.2964 0.7316542      1.605915  
1 1 1 3   19  16 o 11.093  0.7510 1.0456  0.1511  0.6837  0.1767  2.0320  0.2917  8.1379  1.0856 14.049  1.0381 -5.910686      1.502038  
1 1 1 3   19  18 o 3.3504  1.0940 -0.1094 0.1544  -0.0864 0.1806  -0.1717 0.2976  3.0068  1.3678 3.6939  1.7077 -0.6871538     2.187955  
1 1 1 3   19  19 o 9.5704  1.3634 0.0000  0.0000  ?       ?       0.9851  0.2610  ?       ?      9.5704  1.3634 ?              ?         
1 1 1 3   19  20 o 3.6096  1.6098 0.0000  0.0000  ?       ?       -0.0408 0.2369  ?       ?      3.6096  1.6098 ?              ?         
1 1 1 3   19  21 o 13.425  1.1147 0.0000  0.0000  ?       ?       1.9223  0.2993  ?       ?      13.425  1.1147 ?              ?         
1 1 1 3   20  0  o 39.132  1.6595 0.0000  0.0000  ?       ?       15.449  1.2988  ?       ?      39.132  1.6595 ?              ?         
1 1 1 3   20  1  o 28.501  1.2410 8.6588  0.6618  6.7221  1.0738  9.8447  0.8403  25.726  2.0870 31.275  1.3434 -5.548502      2.482012  
1 1 1 3   20  3  o 20.987  0.7410 4.3203  0.3034  4.9019  0.4979  3.9769  0.3827  22.075  1.1278 19.900  0.9615 2.175760       1.482038  
1 1 1 3   20  4  o 27.669  1.1051 7.7976  0.5975  8.0032  0.7732  7.4926  0.9415  28.162  1.3728 27.176  1.7323 0.9859753      2.210262  
1 1 1 3   20  5  o 20.754  0.7537 4.1885  0.3026  4.9110  0.5106  3.7974  0.3757  22.074  1.1567 19.433  0.9667 2.640356       1.507459  
1 1 1 3   20  6  o 22.183  1.0317 0.0000  0.0000  ?       ?       4.9555  0.4577  ?       ?      22.183  1.0317 ?              ?         
1 1 1 3   20  7  o 36.428  1.5749 0.0000  0.0000  ?       ?       13.510  1.1474  ?       ?      36.428  1.5749 ?              ?         
1 1 1 3   20  8  o 10.424  0.8720 1.0930  0.1818  1.0930  0.1818  ?       ?       10.424  0.8720 ?       ?      ?              ?         
1 1 1 3   20  9  o 22.712  1.0703 0.0000  0.0000  ?       ?       5.2153  0.4862  ?       ?      22.712  1.0703 ?              ?         
1 1 1 3   20  10 o 10.039  0.8299 1.0360  0.1515  1.5693  0.2272  0.6090  0.2033  12.469  0.9111 7.6090  1.3874 4.860307       1.659780  
1 1 1 3   20  11 o 16.578  0.7160 2.2998  0.2135  4.1084  0.4348  1.7252  0.2451  20.102  1.0814 13.053  0.9387 7.049421       1.432023  
1 1 1 3   20  12 o 11.553  0.7123 1.3516  0.1635  1.5845  0.2388  1.1461  0.2243  12.496  0.9555 10.610  1.0568 1.885331       1.424683  
1 1 1 3   20  13 o 19.088  0.9416 3.6702  0.3545  4.5301  0.5576  3.0868  0.4593  20.912  1.3331 17.264  1.3303 3.648687       1.883297  
1 1 1 3   20  14 o 16.128  0.8738 2.7028  0.2798  3.1578  0.4065  2.2929  0.3858  17.451  1.1645 14.805  1.3030 2.646820       1.747561  
1 1 1 3   20  15 o 9.6621  1.2374 0.0000  0.0000  ?       ?       0.9723  0.2391  ?       ?      9.6621  1.2374 ?              ?         
1 1 1 3   20  17 o 3.0656  1.4835 0.0000  0.0000  ?       ?       -0.3943 0.2803  ?       ?      3.0656  1.4835 ?              ?         
1 1 1 3   20  18 o 3.6835  1.6019 0.0000  0.0000  ?       ?       0.0117  0.2201  ?       ?      3.6835  1.6019 ?              ?         
1 1 1 3   20  19 o 5.2139  1.3916 0.2546  0.1584  0.2324  0.1728  0.3712  0.3957  4.6148  1.5671 5.8131  2.3001 -1.198249      2.783230  
1 1 1 3   20  20 o 7.7650  2.0514 0.5666  0.2348  1.8177  1.0391  0.4993  0.2410  9.1306  3.6845 6.3994  1.8049 2.731182       4.102883  
1 1 1 3   21  0  o 31.324  1.0044 9.8402  0.6271  8.9324  0.8494  10.928  0.9299  29.744  1.4278 32.903  1.4131 -3.158773      2.008821  
1 1 1 3   21  1  o 17.254  0.7086 2.9273  0.2345  3.2142  0.3998  2.7768  0.2896  17.874  1.1183 16.633  0.8706 1.241117       1.417179  
1 1 1 3   21  2  o 38.651  1.6520 0.0000  0.0000  ?       ?       15.161  1.2770  ?       ?      38.651  1.6520 ?              ?         
1 1 1 3   21  3  o 29.037  1.2749 0.0000  0.0000  ?       ?       8.5193  0.7404  ?       ?      29.037  1.2749 ?              ?         
1 1 1 3   21  4  o 22.588  0.7774 5.1387  0.3490  5.1826  0.5248  5.1039  0.4673  22.665  1.1578 22.511  1.0378 0.1532631      1.554835  
1 1 1 3   21  6  o 27.699  1.2377 0.0000  0.0000  ?       ?       7.7655  0.6857  ?       ?      27.699  1.2377 ?              ?         
1 1 1 3   21  7  f 22.052  1.0373 0.0000  0.0000  ?       ?       4.9129  0.4575  ?       ?      22.052  1.0373 ?              ?         
1 1 1 3   21  8  o 18.218  0.9666 0.0000  0.0000  ?       ?       3.3521  0.3522  ?       ?      18.218  0.9666 ?              ?         
1 1 1 3   21  9  o 17.758  0.8646 3.2060  0.3062  3.5668  0.4457  2.8835  0.4214  18.710  1.1910 16.806  1.2537 1.904325       1.729210  
1 1 1 3   21  10 o 24.238  1.1014 5.8804  0.5213  7.1643  0.8584  5.1303  0.6562  26.210  1.6376 22.267  1.4734 3.942816       2.202881  
1 1 1 3   21  11 o 7.0903  1.5373 0.0000  0.0000  ?       ?       0.5418  0.2119  ?       ?      7.0903  1.5373 ?              ?         
1 1 1 3   21  12 o 9.5502  0.7570 0.9483  0.1411  0.9907  0.1834  0.8867  0.2209  9.8473  0.9313 9.2531  1.1938 0.5942469      1.514084  
1 1 1 3   21  13 o 15.633  0.7223 2.5204  0.2257  2.4290  0.3207  2.6100  0.3176  15.342  1.0451 15.925  0.9973 -0.5831165     1.444551  
1 1 1 3   21  14 o 7.2842  1.2015 0.5541  0.1750  0.5541  0.1750  ?       ?       7.2842  1.2015 ?       ?      ?              ?         
1 1 1 3   21  15 o 14.179  0.9383 1.7874  0.2296  1.4974  0.2580  2.8907  0.5032  12.003  1.0748 16.355  1.5383 -4.352482      1.876593  
1 1 1 3   21  16 o 5.6235  2.2504 0.0000  0.0000  ?       ?       0.2892  0.3831  ?       ?      5.6235  2.2504 ?              ?         
1 1 1 3   21  17 o 8.6727  3.5112 1.3812  0.9480  1.3812  0.9480  ?       ?       8.6727  3.5112 ?       ?      ?              ?         
1 1 1 3   22  0  o 29.780  1.2949 0.0000  0.0000  ?       ?       8.9655  0.7713  ?       ?      29.780  1.2949 ?              ?         
1 1 1 3   22  1  o 10.819  0.8848 0.0000  0.0000  ?       ?       1.1765  0.1914  ?       ?      10.819  0.8848 ?              ?         
1 1 1 3   22  2  o 11.369  0.7440 1.3443  0.1630  1.6956  0.2256  0.9609  0.2357  12.986  0.8685 9.7516  1.2083 3.234882       1.488056  
1 1 1 3   22  3  o 4.4340  1.0611 0.1880  0.1055  0.2028  0.1237  0.1483  0.2023  4.4377  1.3067 4.4304  1.6723 0.7274151E-02  2.122256  
1 1 1 3   22  4  o 7.8962  0.9368 0.7218  0.1320  0.9657  0.1727  0.3792  0.2046  9.7959  0.8812 5.9965  1.6535 3.799335       1.873669  
1 1 1 3   22  5  o 12.474  0.8049 1.4541  0.1899  2.3792  0.3169  0.9359  0.2372  15.346  1.0326 9.6034  1.2350 5.742280       1.609751  
1 1 1 3   22  7  o 17.468  0.7200 2.9689  0.2429  3.5711  0.4129  2.6500  0.3004  18.748  1.1011 16.187  0.9280 2.560850       1.439966  
1 1 1 3   22  9  o 22.434  0.8205 5.1503  0.3642  5.0975  0.5551  5.1901  0.4827  22.297  1.2448 22.572  1.0692 -0.2750130     1.640952  
1 1 1 3   22  10 o 6.3394  1.5948 0.0000  0.0000  ?       ?       0.4407  0.2022  ?       ?      6.3394  1.5948 ?              ?         
1 1 1 3   22  11 o 6.4425  2.2611 0.0000  0.0000  ?       ?       0.4541  0.3615  ?       ?      6.4425  2.2611 ?              ?         
1 1 1 3   22  12 o 4.6493  2.3427 -2.4809 0.9956  -2.4809 0.9956  ?       ?       4.6493  2.3427 ?       ?      ?              ?         
1 1 1 3   22  13 o 9.9717  3.6393 1.5434  0.9447  1.5434  0.9447  ?       ?       9.9717  3.6393 ?       ?      ?              ?         
1 1 1 3   22  14 o 11.329  0.8515 1.2893  0.1860  1.8939  0.2964  0.8965  0.2389  13.468  1.1004 9.1896  1.2998 4.278265       1.703065  
1 1 1 3   22  15 o 8.0428  0.9572 0.6499  0.1442  0.4160  0.1809  1.0579  0.2390  6.0756  1.4967 10.010  1.1936 -3.934415      1.914426  
1 1 1 3   22  16 o 5.5291  1.5337 0.3474  0.1754  0.3474  0.1754  ?       ?       5.5291  1.5337 ?       ?      ?              ?         
1 1 1 3   22  17 o 4.4062  1.7440 0.0000  0.0000  ?       ?       0.1704  0.2276  ?       ?      4.4062  1.7440 ?              ?         
1 1 1 3   23  0  o 43.278  1.8678 0.0000  0.0000  ?       ?       19.250  1.6167  ?       ?      43.278  1.8678 ?              ?         
1 1 1 3   23  1  o 11.718  0.6150 1.3810  0.1434  1.3745  0.1933  1.3889  0.2139  11.691  0.8268 11.745  0.9108 -0.5409718E-01 1.230050  
1 1 1 3   23  3  o 20.303  1.0651 4.1690  0.4325  4.1690  0.4325  ?       ?       20.303  1.0651 ?       ?      ?              ?         
1 1 1 3   23  4  o 13.067  0.8891 0.0000  0.0000  ?       ?       1.7235  0.2324  ?       ?      13.067  0.8891 ?              ?         
1 1 1 3   23  5  o 10.919  0.7074 1.2184  0.1518  1.4967  0.2167  0.9508  0.2126  12.167  0.8907 9.6701  1.0991 2.497168       1.414719  
1 1 1 3   23  7  o 7.8143  2.0592 0.5499  0.3179  0.6369  0.9447  0.5389  0.3376  8.5949  3.4955 7.0337  2.1778 1.561212       4.118415  
1 1 1 3   23  8  o 8.2583  1.6516 0.9436  0.3373  -1.0399 1.0004  1.1981  0.3583  5.8892  2.8408 10.627  1.6857 -4.738203      3.303270  
1 1 1 3   23  9  o 5.8684  1.7048 0.0000  0.0000  ?       ?       0.3805  0.2119  ?       ?      5.8684  1.7048 ?              ?         
1 1 1 3   23  10 o 12.717  1.0282 0.0000  0.0000  ?       ?       1.6639  0.2615  ?       ?      12.717  1.0282 ?              ?         
1 1 1 3   23  11 o 5.5998  1.7696 0.0000  0.0000  ?       ?       0.3478  0.2214  ?       ?      5.5998  1.7696 ?              ?         
1 1 1 3   23  12 o 6.3417  0.9944 0.4798  0.1435  0.7855  0.1900  0.0740  0.2189  8.6868  1.0936 3.9965  1.6611 4.690311       1.988803  
1 1 1 3   23  13 o 5.3023  0.8812 0.2116  0.1457  0.6765  0.1953  -0.3717 0.2188  8.0017  1.2206 2.6030  1.2714 5.398721       1.762492  
1 1 1 3   23  14 o 7.7721  1.8895 0.6845  0.2261  0.9649  1.0206  0.6701  0.2319  7.8817  3.4386 7.6625  1.5674 0.2191906      3.778954  
1 1 1 3   23  16 o 2.8407  1.3827 0.0000  0.0000  ?       ?       -0.3680 0.2509  ?       ?      2.8407  1.3827 ?              ?         
1 1 1 3   24  0  o 3.7089  1.7394 0.0000  0.0000  ?       ?       -0.3191 0.3274  ?       ?      3.7089  1.7394 ?              ?         
1 1 1 3   24  1  o 20.014  1.3677 3.7106  0.4706  5.1755  1.0157  3.3102  0.5310  22.065  2.3017 17.962  1.4782 4.103167       2.735447  
1 1 1 3   24  2  o 6.5203  1.8846 -0.0523 0.3064  0.8665  0.7754  -0.2223 0.3335  9.0714  3.2984 3.9692  1.8242 5.102275       3.769267  
1 1 1 3   24  3  o 19.229  0.9842 0.0000  0.0000  ?       ?       3.7523  0.3785  ?       ?      19.229  0.9842 ?              ?         
1 1 1 3   24  5  f 12.133  0.9209 0.0000  0.0000  ?       ?       1.4932  0.2235  ?       ?      12.133  0.9209 ?              ?         
1 1 1 3   24  6  o 2.7590  0.8913 -0.0866 0.1075  -0.0548 0.1351  -0.1416 0.1775  2.6940  1.2081 2.8239  1.3107 -0.1299057     1.782506  
1 1 1 3   24  7  o 2.4822  1.2149 0.0000  0.0000  ?       ?       -0.3710 0.2025  ?       ?      2.4822  1.2149 ?              ?         
1 1 1 3   24  8  o 13.105  1.0121 0.0000  0.0000  ?       ?       1.7661  0.2653  ?       ?      13.105  1.0121 ?              ?         
1 1 1 3   24  9  o 11.602  1.1442 0.0000  0.0000  ?       ?       1.4003  0.2655  ?       ?      11.602  1.1442 ?              ?         
1 1 1 3   24  10 o 3.8513  1.1120 0.0834  0.1348  0.1212  0.1691  0.0176  0.2231  3.9222  1.5153 3.7804  1.6279 0.1417670      2.224001  
1 1 1 3   24  11 f 10.857  1.1539 0.0000  0.0000  ?       ?       1.2373  0.2506  ?       ?      10.857  1.1539 ?              ?         
1 1 1 3   24  12 o 2.6732  0.9098 -0.2663 0.1427  -0.2515 0.1942  -0.2836 0.2104  2.6367  1.2669 2.7097  1.3060 -0.7300282E-01 1.819546  
1 1 1 3   24  13 o 6.1530  1.5485 0.4324  0.1905  0.4324  0.1905  ?       ?       6.1530  1.5485 ?       ?      ?              ?         
1 1 1 3   24  14 o 11.004  0.8933 1.2150  0.1825  1.0641  0.2158  1.5934  0.3418  10.013  1.0777 11.995  1.4249 -1.982441      1.786552  
1 1 1 3   25  0  o 8.3364  0.9276 0.7044  0.1547  0.7044  0.1547  ?       ?       8.3364  0.9276 ?       ?      ?              ?         
1 1 1 3   25  1  f 2.8489  1.3121 0.0000  0.0000  ?       ?       -0.1268 0.1735  ?       ?      2.8489  1.3121 ?              ?         
1 1 1 3   25  4  o 18.389  1.1193 3.4886  0.4116  3.4886  0.4116  ?       ?       18.389  1.1193 ?       ?      ?              ?         
1 1 1 3   25  5  o 3.2474  1.4591 0.0000  0.0000  ?       ?       -0.0709 0.1979  ?       ?      3.2474  1.4591 ?              ?         
1 1 1 3   25  6  o 15.662  0.9610 0.0000  0.0000  ?       ?       2.5139  0.3010  ?       ?      15.662  0.9610 ?              ?         
1 1 1 3   25  7  o 13.950  1.0139 2.0088  0.2829  2.0088  0.2829  ?       ?       13.950  1.0139 ?       ?      ?              ?         
1 1 1 3   25  8  o 7.8285  1.1147 0.6384  0.1745  0.6384  0.1745  ?       ?       7.8285  1.1147 ?       ?      ?              ?         
1 1 1 3   25  9  o 6.0881  1.2530 0.4219  0.1564  0.4192  0.1921  0.4272  0.2694  6.0906  1.5680 6.0856  1.9548 0.4965782E-02  2.505953  
1 1 1 3   25  10 f 7.4629  1.1587 0.7010  0.1753  0.9375  0.2236  0.3238  0.2824  9.4289  1.1855 5.4968  1.9913 3.932159       2.317451  
1 1 1 3   25  12 o 10.254  1.3021 0.0000  0.0000  ?       ?       1.1435  0.2670  ?       ?      10.254  1.3021 ?              ?         
1 1 1 3   25  13 f 5.6421  1.0029 0.3512  0.1524  0.6766  0.2015  -0.0840 0.2330  7.8894  1.2771 3.3949  1.5468 4.494495       2.005877  
1 1 1 3   26  0  o 15.241  0.9131 0.0000  0.0000  ?       ?       2.3662  0.2783  ?       ?      15.241  0.9131 ?              ?         
1 1 1 3   26  1  o 12.240  0.9455 0.0000  0.0000  ?       ?       1.5322  0.2315  ?       ?      12.240  0.9455 ?              ?         
1 1 1 3   26  2  o 13.794  0.9550 1.9513  0.2635  1.9513  0.2635  ?       ?       13.794  0.9550 ?       ?      ?              ?         
1 1 1 3   26  4  o 12.070  0.7874 1.3547  0.1748  1.1472  0.2044  1.9201  0.3374  10.573  0.9664 13.566  1.2435 -2.992502      1.574899  
1 1 1 3   26  5  o 3.3281  1.0650 -0.1629 0.1422  -0.2702 0.1705  0.0825  0.2578  2.3686  1.1487 4.2877  1.7936 -1.919158      2.129939  
1 1 1 3   26  6  f 10.394  1.1340 0.0000  0.0000  ?       ?       1.1275  0.2357  ?       ?      10.394  1.1340 ?              ?         
1 1 1 3   26  8  o 7.2119  1.3971 0.5745  0.1943  0.5745  0.1943  ?       ?       7.2119  1.3971 ?       ?      ?              ?         
1 1 1 3   26  9  o 5.5603  1.1526 0.3135  0.1497  0.1141  0.1953  0.5969  0.2329  3.9722  1.5997 7.1485  1.6597 -3.176254      2.305138  
1 1 1 3   26  10 o 7.5944  1.1041 0.6661  0.1628  0.7415  0.2161  0.5671  0.2477  8.2852  1.3039 6.9037  1.7822 1.381410       2.208220  
1 1 1 3   26  11 o 13.945  2.0884 2.1437  0.4260  4.2138  1.1489  1.8137  0.4587  15.482  3.7455 12.408  1.8486 3.074774       4.176895  
1 1 1 3   27  0  o 3.4422  1.0248 0.0306  0.1185  0.0294  0.1538  0.0323  0.1859  3.2957  1.3823 3.5887  1.5133 -0.2930276     2.049632  
1 1 1 3   27  1  o 2.6333  1.2248 -0.1269 0.1561  -0.1269 0.1561  ?       ?       2.6333  1.2248 ?       ?      ?              ?         
1 1 1 3   27  2  o 6.8639  0.9644 0.5776  0.1349  0.8995  0.1799  0.1649  0.2037  9.3434  0.9628 4.3844  1.6712 4.958954       1.928744  
1 1 1 3   27  3  o 15.460  1.0227 2.4740  0.3162  2.4740  0.3162  ?       ?       15.460  1.0227 ?       ?      ?              ?         
1 1 1 3   27  4  o 13.770  0.9827 0.0000  0.0000  ?       ?       1.9617  0.2706  ?       ?      13.770  0.9827 ?              ?         
1 1 1 3   27  5  o 7.2946  0.9793 0.5573  0.1383  0.4213  0.1786  0.7607  0.2184  6.1303  1.4730 8.4589  1.2909 -2.328579      1.958589  
1 1 1 3   27  6  o 3.9361  1.8304 0.0000  0.0000  ?       ?       -0.2002 0.3485  ?       ?      3.9361  1.8304 ?              ?         
1 1 1 3   27  7  o 10.775  1.5443 2.1260  0.4684  -1.1481 1.0399  2.9593  0.5247  5.3190  2.6320 16.232  1.6161 -10.91282      3.088566  
1 1 1 3   27  8  o 14.118  1.0913 0.0000  0.0000  ?       ?       2.1079  0.3081  ?       ?      14.118  1.0913 ?              ?         
1 1 1 3   28  0  o 12.260  1.8580 2.3310  0.4452  0.9270  0.8544  2.8544  0.5217  8.3262  3.3488 16.195  1.6106 -7.868432      3.716006  
1 1 1 3   28  1  o 14.585  1.8481 2.4247  0.4527  3.2126  0.9431  2.1888  0.5161  15.216  3.2002 13.953  1.8494 1.263489       3.696162  
1 1 1 3   28  2  o 6.9378  3.0785 0.3655  0.8552  0.3655  0.8552  ?       ?       6.9378  3.0785 ?       ?      ?              ?         
1 1 1 3   28  3  o 2.2056  1.1028 0.0000  0.0000  ?       ?       -0.5559 0.2081  ?       ?      2.2056  1.1028 ?              ?         
1 1 1 3   28  4  o 5.8062  0.9126 0.3299  0.1446  0.7898  0.2018  -0.1550 0.2073  8.6181  1.1710 2.9943  1.3999 5.623787       1.825103  
1 1 1 3   28  5  o 10.209  0.8389 1.1133  0.1685  1.3255  0.2378  0.8990  0.2389  11.255  1.0562 9.1637  1.3035 2.091352       1.677723  
1 1 1 3   28  6  o 10.327  0.7636 1.0764  0.1537  0.8743  0.1931  1.4253  0.2537  9.0805  1.0633 11.573  1.0962 -2.492592      1.527191  
1 1 1 3   28  7  o 8.3560  1.0394 0.8449  0.1663  1.4286  0.2381  0.2893  0.2324  11.636  1.0233 5.0760  1.8096 6.560081       2.078861  
1 1 1 3   29  0  o 13.159  0.7434 1.7849  0.1943  2.0365  0.2967  1.5960  0.2571  13.953  1.0630 12.364  1.0396 1.589056       1.486889  
1 1 1 3   29  1  o 6.2057  1.0207 0.5684  0.1748  0.8337  0.1940  -0.5748 0.4027  8.8809  1.0925 3.5305  1.7245 5.350428       2.041432  
1 1 1 3   29  2  o 9.9847  0.8028 1.0528  0.1599  1.1264  0.2245  0.9770  0.2277  10.363  1.0833 9.6068  1.1851 0.7558422      1.605649  
1 1 1 3   29  3  o 3.2904  0.9652 -0.0713 0.1307  0.1826  0.1702  -0.4359 0.2040  4.2489  1.5455 2.3319  1.1568 1.917006       1.930426  
1 1 1 3   29  4  o 9.9620  0.8196 1.0407  0.1582  1.4436  0.2406  0.7339  0.2100  11.698  1.0285 8.2259  1.2764 3.472160       1.639269  
1 1 1 3   29  5  o 5.6905  1.1479 0.2843  0.1565  0.0342  0.1955  0.7302  0.2611  3.5533  1.5269 7.8278  1.7146 -4.274526      2.295890  
1 1 1 3   30  0  o 10.798  0.8477 1.2911  0.1765  1.4732  0.2340  1.0504  0.2690  11.831  0.9888 9.7647  1.3773 2.066813       1.695478  
1 1 1 3   30  1  o 10.008  0.9906 1.1438  0.1786  1.6426  0.2562  0.6716  0.2492  12.479  1.0263 7.5370  1.6946 4.942339       1.981122  
1 1 1 3   30  2  o 2.9050  1.3018 -0.0410 0.1566  -0.0410 0.1566  ?       ?       2.9050  1.3018 ?       ?      ?              ?         
1 1 1 4   -33 1  o 7.2946  1.1646 0.7218  0.1717  0.3192  0.3029  0.9125  0.2084  5.3492  2.0381 9.2400  1.1277 -3.890797      2.329233  
1 1 1 4   -33 2  o 11.560  0.9484 1.4604  0.2115  1.0214  0.2889  1.9677  0.3106  9.5502  1.5126 13.570  1.1445 -4.019544      1.896783  
1 1 1 4   -33 3  o 4.4655  1.8734 0.1280  0.2825  0.1280  0.2825  ?       ?       4.4655  1.8734 ?       ?      ?              ?         
1 1 1 4   -33 4  o 10.076  0.9359 1.0067  0.1794  1.5030  0.3188  0.7769  0.2169  11.699  1.3627 8.4537  1.2831 3.245398       1.871706  
1 1 1 4   -33 5  o 4.6833  1.2029 0.1610  0.1413  0.4323  0.2612  0.0488  0.1680  5.9414  1.9263 3.4253  1.4411 2.516064       2.405727  
1 1 1 4   -33 6  o 9.2988  0.9549 0.9331  0.1719  1.0141  0.2848  0.8867  0.2156  9.5171  1.4962 9.0806  1.1870 0.4365730      1.909887  
1 1 1 4   -33 7  o 5.6231  0.9002 0.2872  0.1658  -0.5727 0.2723  0.7936  0.2090  2.6691  1.3258 8.5770  1.2181 -5.907907      1.800432  
1 1 1 4   -33 8  o 6.3893  1.0498 0.5298  0.1483  0.1542  0.2441  0.7497  0.1868  4.3913  1.7800 8.3873  1.1134 -3.995944      2.099569  
1 1 1 4   -33 9  o 11.721  0.8686 1.5162  0.1981  1.2634  0.2975  1.7176  0.2656  10.701  1.3899 12.741  1.0423 -2.040004      1.737280  
1 1 1 4   -33 10 o 9.9054  1.4701 1.0948  0.2912  1.0948  0.2912  ?       ?       9.9054  1.4701 ?       ?      ?              ?         
1 1 1 4   -33 11 o 4.9346  1.8367 0.2609  0.2423  0.2609  0.2423  ?       ?       4.9346  1.8367 ?       ?      ?              ?         
1 1 1 4   -33 12 o 9.9241  1.3780 1.0819  0.2735  1.0819  0.2735  ?       ?       9.9241  1.3780 ?       ?      ?              ?         
1 1 1 4   -33 13 o 5.0271  1.4795 0.0000  0.0000  ?       ?       0.2894  0.1586  ?       ?      5.0271  1.4795 ?              ?         
1 1 1 4   -32 0  o 11.375  0.9066 1.3913  0.2026  1.3393  0.3131  1.4288  0.2657  11.114  1.4087 11.636  1.1416 -0.5217695     1.813187  
1 1 1 4   -32 1  o 3.5265  1.0493 -0.0984 0.1604  -0.6919 0.2788  0.1951  0.1960  2.5832  1.2912 4.4697  1.6545 -1.886511      2.098680  
1 1 1 4   -32 2  f 10.434  0.8443 1.1645  0.1754  1.0342  0.2461  1.2988  0.2500  9.8057  1.2549 11.063  1.1299 -1.256992      1.688588  
1 1 1 4   -32 3  o 16.131  0.8222 2.4227  0.2440  1.9472  0.2847  3.7369  0.4733  13.614  1.0457 18.648  1.2690 -5.034550      1.644364  
1 1 1 4   -32 4  o 20.329  1.1024 4.3485  0.4482  4.3485  0.4482  ?       ?       20.329  1.1024 ?       ?      ?              ?         
1 1 1 4   -32 5  o 3.0170  1.3515 0.0000  0.0000  ?       ?       -0.0506 0.1687  ?       ?      3.0170  1.3515 ?              ?         
1 1 1 4   -32 6  f 9.2757  1.2155 0.0000  0.0000  ?       ?       0.9114  0.2255  ?       ?      9.2757  1.2155 ?              ?         
1 1 1 4   -32 7  o 3.6803  1.5007 0.0000  0.0000  ?       ?       0.0778  0.1746  ?       ?      3.6803  1.5007 ?              ?         
1 1 1 4   -32 9  o 10.644  0.8782 1.1018  0.1670  1.9694  0.2818  0.6318  0.2074  13.744  1.0251 7.5448  1.4263 6.198709       1.756417  
1 1 1 4   -32 10 o 3.1092  1.4331 -0.1230 0.2075  -0.1230 0.2075  ?       ?       3.1092  1.4331 ?       ?      ?              ?         
1 1 1 4   -32 11 o 9.0586  1.1605 0.8703  0.2102  0.8703  0.2102  ?       ?       9.0586  1.1605 ?       ?      ?              ?         
1 1 1 4   -32 15 o 3.5331  1.4522 0.0000  0.0000  ?       ?       0.0697  0.1648  ?       ?      3.5331  1.4522 ?              ?         
1 1 1 4   -32 16 o 3.1025  1.3943 -0.0473 0.1808  -0.0473 0.1808  ?       ?       3.1025  1.3943 ?       ?      ?              ?         
1 1 1 4   -32 17 o 4.1676  1.5692 0.0000  0.0000  ?       ?       0.1665  0.1779  ?       ?      4.1676  1.5692 ?              ?         
1 1 1 4   -31 0  o 14.942  1.0201 2.3212  0.3049  2.3212  0.3049  ?       ?       14.942  1.0201 ?       ?      ?              ?         
1 1 1 4   -31 2  o 11.661  0.7824 1.3369  0.1759  0.9509  0.2223  1.9824  0.2875  9.5151  1.1681 13.806  1.0411 -4.291323      1.564729  
1 1 1 4   -31 3  o 16.585  1.1379 0.0000  0.0000  ?       ?       2.8786  0.3775  ?       ?      16.585  1.1379 ?              ?         
1 1 1 4   -31 4  o 4.6140  1.1467 0.2150  0.1283  0.2103  0.2125  0.2178  0.1609  4.6794  1.7244 4.5485  1.5121 0.1308646      2.293462  
1 1 1 4   -31 6  o 8.1625  1.2702 0.9197  0.1928  0.3741  0.3854  1.1017  0.2226  6.0315  2.2988 10.293  1.0814 -4.261945      2.540428  
1 1 1 4   -31 7  o 9.9610  2.1823 1.0245  0.3531  0.8737  0.3774  2.0823  0.9996  8.5165  2.2006 11.406  3.7693 -2.889051      4.364638  
1 1 1 4   -31 8  o 10.478  1.7034 1.7997  0.4101  2.2574  0.4587  -0.0205 0.9149  14.416  1.5911 6.5404  3.0124 7.875486       3.406768  
1 1 1 4   -31 9  o 8.7218  2.1622 0.7493  0.3541  0.5876  0.3825  1.7193  0.9367  7.0022  2.3316 10.441  3.6419 -3.439253      4.324305  
1 1 1 4   -31 10 f 2.5602  1.2586 -0.4147 0.2220  -0.4147 0.2220  ?       ?       2.5602  1.2586 ?       ?      ?              ?         
1 1 1 4   -31 11 o 5.3720  1.4376 0.3101  0.1975  0.4079  0.2028  -1.4756 0.8665  5.9956  1.6432 4.7484  2.3595 1.247261       2.875284  
1 1 1 4   -31 12 o 15.310  3.2519 0.0000  0.0000  ?       ?       3.2989  0.9657  ?       ?      15.310  3.2519 ?              ?         
1 1 1 4   -31 13 o 11.599  1.0223 0.0000  0.0000  ?       ?       1.3984  0.2371  ?       ?      11.599  1.0223 ?              ?         
1 1 1 4   -31 15 o 9.7501  1.1200 0.0000  0.0000  ?       ?       0.9978  0.2184  ?       ?      9.7501  1.1200 ?              ?         
1 1 1 4   -31 16 o 8.4038  0.8908 0.7576  0.1495  0.7671  0.2064  0.7471  0.2167  8.4781  1.2174 8.3295  1.3008 0.1486177      1.781608  
1 1 1 4   -31 18 o 3.6052  1.2631 -0.1491 0.1710  -0.0721 0.1747  -1.9008 0.8334  2.9799  1.3528 4.2304  2.1335 -1.250562      2.526216  
1 1 1 4   -31 19 o 6.4472  2.8971 0.0000  0.0000  ?       ?       0.4195  0.7804  ?       ?      6.4472  2.8971 ?              ?         
1 1 1 4   -30 0  f 14.682  2.0385 2.8875  0.4863  2.9980  0.5553  2.5236  1.0077  16.552  1.6774 12.813  3.7160 3.739587       4.077078  
1 1 1 4   -30 1  o 16.189  2.0035 3.2424  0.5150  3.1997  0.5840  3.3917  1.0924  17.101  1.7073 15.277  3.6251 1.824214       4.007006  
1 1 1 4   -30 2  f 15.097  1.0359 2.3528  0.3128  2.3528  0.3128  ?       ?       15.097  1.0359 ?       ?      ?              ?         
1 1 1 4   -30 3  o 5.9904  1.7479 0.3998  0.2223  0.3998  0.2223  ?       ?       5.9904  1.7479 ?       ?      ?              ?         
1 1 1 4   -30 4  o 17.575  1.0037 3.1728  0.3528  3.1728  0.3528  ?       ?       17.575  1.0037 ?       ?      ?              ?         
1 1 1 4   -30 5  o 10.170  0.9356 0.0000  0.0000  ?       ?       1.0586  0.1903  ?       ?      10.170  0.9356 ?              ?         
1 1 1 4   -30 6  o 6.5079  0.9904 0.4030  0.1268  0.7112  0.2165  0.2423  0.1564  8.2454  1.3128 4.7704  1.4833 3.474996       1.980793  
1 1 1 4   -30 7  o 13.396  0.9778 1.8404  0.2620  1.8404  0.2620  ?       ?       13.396  0.9778 ?       ?      ?              ?         
1 1 1 4   -30 8  o 19.175  1.0149 3.7780  0.3892  3.7780  0.3892  ?       ?       19.175  1.0149 ?       ?      ?              ?         
1 1 1 4   -30 9  o 7.8322  0.8782 0.6654  0.1281  0.5743  0.2044  0.7242  0.1644  7.2616  1.4588 8.4028  0.9781 -1.141269      1.756383  
1 1 1 4   -30 10 o 6.3079  1.4273 0.0000  0.0000  ?       ?       0.4353  0.1759  ?       ?      6.3079  1.4273 ?              ?         
1 1 1 4   -30 11 o 13.214  0.8156 1.7913  0.2129  1.4401  0.2857  2.2300  0.3192  11.748  1.2159 14.680  1.0874 -2.932200      1.631212  
1 1 1 4   -30 12 o 7.2045  0.9603 0.4674  0.1280  0.9036  0.2383  0.2905  0.1518  9.2663  1.2860 5.1426  1.4265 4.123662       1.920549  
1 1 1 4   -30 13 o 6.2322  0.9096 0.2407  0.1263  0.9544  0.2426  -0.0248 0.1480  9.5153  1.2748 2.9492  1.2978 6.566051       1.819149  
1 1 1 4   -30 14 o 8.8464  0.8156 0.8247  0.1386  0.7886  0.2269  0.8463  0.1752  8.6339  1.3138 9.0588  0.9668 -0.4249067     1.631174  
1 1 1 4   -30 15 o 12.331  0.7664 1.5882  0.1877  1.3764  0.2652  1.8007  0.2656  11.471  1.1559 13.191  1.0067 -1.720032      1.532887  
1 1 1 4   -30 16 o 6.9902  0.9930 0.5580  0.1323  0.4216  0.2081  0.6506  0.1714  6.0835  1.6630 7.8969  1.0855 -1.813404      1.985961  
1 1 1 4   -30 17 o 6.6532  0.9551 0.3678  0.1288  0.9577  0.2366  0.1195  0.1535  9.5104  1.2441 3.7959  1.4497 5.714526       1.910291  
1 1 1 4   -30 18 o 4.0091  0.9412 0.0329  0.1315  -0.4633 0.2082  0.3622  0.1696  2.3445  1.1638 5.6736  1.4794 -3.329069      1.882321  
1 1 1 4   -30 19 o 6.2147  1.1409 0.4603  0.1448  0.3584  0.2228  0.5349  0.1905  5.5452  1.7772 6.8843  1.4310 -1.339124      2.281722  
1 1 1 4   -30 20 o 6.7428  1.0924 0.5163  0.1442  0.5249  0.2005  0.5071  0.2075  6.8178  1.5105 6.6679  1.5785 0.1498685      2.184800  
1 1 1 4   -29 0  o 10.737  0.7766 1.1653  0.1648  1.4192  0.2569  0.9879  0.2147  11.707  1.0972 9.7672  1.0992 1.940026       1.553123  
1 1 1 4   -29 1  o 3.0388  1.4272 -0.2116 0.2233  -0.2116 0.2233  ?       ?       3.0388  1.4272 ?       ?      ?              ?         
1 1 1 4   -29 2  o 7.5004  1.1289 0.6631  0.1507  0.4853  0.2858  0.7316  0.1774  6.5672  1.9978 8.4337  1.0518 -1.866482      2.257792  
1 1 1 4   -29 3  o 4.5875  1.1962 0.1735  0.1266  0.2406  0.2656  0.1538  0.1440  5.1392  1.9210 4.0358  1.4260 1.103479       2.392456  
1 1 1 4   -29 6  o 12.763  0.6915 1.6656  0.1762  1.5507  0.2476  1.7836  0.2509  12.308  1.0060 13.217  0.9491 -0.9086742     1.383048  
1 1 1 4   -29 7  o 5.5028  1.6881 0.3268  0.2035  0.3268  0.2035  ?       ?       5.5028  1.6881 ?       ?      ?              ?         
1 1 1 4   -29 9  o 3.7419  1.5322 0.0658  0.1828  0.0658  0.1828  ?       ?       3.7419  1.5322 ?       ?      ?              ?         
1 1 1 4   -29 10 o 25.073  1.1837 6.5104  0.5936  6.5104  0.5936  ?       ?       25.073  1.1837 ?       ?      ?              ?         
1 1 1 4   -29 12 o 15.071  0.7222 2.1094  0.2036  1.7370  0.2413  3.0295  0.3794  13.025  0.9263 17.116  1.1082 -4.090623      1.444362  
1 1 1 4   -29 13 f 10.684  0.9853 1.1742  0.2105  1.1742  0.2105  ?       ?       10.684  0.9853 ?       ?      ?              ?         
1 1 1 4   -29 15 o 5.1178  0.8046 0.1545  0.1128  0.6369  0.1791  -0.1626 0.1452  7.8401  1.1425 2.3954  1.1333 5.444762       1.609252  
1 1 1 4   -29 16 o 6.1833  0.9327 0.3981  0.1147  0.5796  0.1758  0.2637  0.1513  7.4496  1.1802 4.9169  1.4445 2.532731       1.865383  
1 1 1 4   -29 17 o 5.2142  1.4340 0.0000  0.0000  ?       ?       0.3002  0.1541  ?       ?      5.2142  1.4340 ?              ?         
1 1 1 4   -29 19 o 6.9775  0.9697 0.5334  0.1320  0.3890  0.1838  0.6871  0.1897  5.8720  1.5443 8.0831  1.1733 -2.211161      1.939446  
1 1 1 4   -29 20 o 9.4721  1.0361 0.9345  0.1963  0.9345  0.1963  ?       ?       9.4721  1.0361 ?       ?      ?              ?         
1 1 1 4   -29 21 o 8.0967  1.2839 0.7062  0.2079  0.7062  0.2079  ?       ?       8.0967  1.2839 ?       ?      ?              ?         
1 1 1 4   -29 22 o 2.9914  1.4011 -0.1686 0.2098  -0.1686 0.2098  ?       ?       2.9914  1.4011 ?       ?      ?              ?         
1 1 1 4   -29 23 o 7.6979  1.9591 0.0000  0.0000  ?       ?       0.7365  0.3024  ?       ?      7.6979  1.9591 ?              ?         
1 1 1 4   -28 0  o 13.441  0.7372 1.8085  0.1963  1.5253  0.2596  2.1864  0.2999  12.230  1.0614 14.652  1.0233 -2.422206      1.474384  
1 1 1 4   -28 1  o 21.848  0.8236 4.6956  0.3473  4.2252  0.4296  5.5839  0.5903  20.370  1.0545 23.325  1.2654 -2.955452      1.647151  
1 1 1 4   -28 2  o 17.414  0.9885 3.0803  0.3443  3.0803  0.3443  ?       ?       17.414  0.9885 ?       ?      ?              ?         
1 1 1 4   -28 3  o 13.300  0.9982 1.7974  0.2655  1.7974  0.2655  ?       ?       13.300  0.9982 ?       ?      ?              ?         
1 1 1 4   -28 5  o 9.0380  0.7236 0.7521  0.1242  1.1203  0.2220  0.5845  0.1498  10.490  1.0581 7.5858  0.9875 2.904427       1.447297  
1 1 1 4   -28 6  o 19.992  0.9968 4.0606  0.3986  4.0606  0.3986  ?       ?       19.992  0.9968 ?       ?      ?              ?         
1 1 1 4   -28 7  o 8.5962  0.7664 0.7285  0.1285  0.8643  0.2119  0.6494  0.1617  9.1994  1.1518 7.9931  1.0113 1.206314       1.532771  
1 1 1 4   -28 8  o 17.577  0.7092 3.1487  0.2481  3.2472  0.3383  3.0338  0.3651  17.892  0.9453 17.263  1.0576 0.6289043      1.418492  
1 1 1 4   -28 9  o 20.790  1.0111 4.3939  0.4204  4.3939  0.4204  ?       ?       20.790  1.0111 ?       ?      ?              ?         
1 1 1 4   -28 10 o 16.332  0.7235 2.6471  0.2300  2.4472  0.2890  2.9924  0.3798  15.535  0.9300 17.129  1.1085 -1.593648      1.446983  
1 1 1 4   -28 11 o 9.8345  0.6886 0.9892  0.1342  0.8463  0.1913  1.1277  0.1883  9.1179  1.0489 10.551  0.8925 -1.433074      1.377229  
1 1 1 4   -28 12 o 22.325  0.8093 4.9804  0.3496  4.6625  0.4362  5.5513  0.5847  21.403  1.0191 23.247  1.2576 -1.844524      1.618666  
1 1 1 4   -28 13 o 2.9987  1.2645 0.0000  0.0000  ?       ?       0.0146  0.1298  ?       ?      2.9987  1.2645 ?              ?         
1 1 1 4   -28 14 o 16.494  1.0082 0.0000  0.0000  ?       ?       2.7860  0.3326  ?       ?      16.494  1.0082 ?              ?         
1 1 1 4   -28 15 o 3.8142  1.4616 0.1121  0.1565  0.1121  0.1565  ?       ?       3.8142  1.4616 ?       ?      ?              ?         
1 1 1 4   -28 16 o 17.397  0.6920 2.8912  0.2267  2.5070  0.2712  3.7833  0.4132  15.665  0.8655 19.130  1.0800 -3.465939      1.384033  
1 1 1 4   -28 17 o 10.345  0.9200 1.0950  0.1904  1.0950  0.1904  ?       ?       10.345  0.9200 ?       ?      ?              ?         
1 1 1 4   -28 18 o 8.1478  1.0210 0.0000  0.0000  ?       ?       0.6841  0.1664  ?       ?      8.1478  1.0210 ?              ?         
1 1 1 4   -28 19 o 8.9196  1.0651 0.8258  0.1900  0.8258  0.1900  ?       ?       8.9196  1.0651 ?       ?      ?              ?         
1 1 1 4   -28 21 o 9.5352  1.2396 0.0000  0.0000  ?       ?       0.9617  0.2364  ?       ?      9.5352  1.2396 ?              ?         
1 1 1 4   -28 22 o 4.9199  1.7475 0.2528  0.2165  0.2528  0.2165  ?       ?       4.9199  1.7475 ?       ?      ?              ?         
1 1 1 4   -28 23 o 3.4959  1.6236 0.0000  0.0000  ?       ?       -0.1595 0.2730  ?       ?      3.4959  1.6236 ?              ?         
1 1 1 4   -28 24 o 7.2565  1.0093 0.6405  0.1908  1.2885  0.2556  -0.1754 0.2867  10.981  1.1637 3.5318  1.6494 7.449372       2.018550  
1 1 1 4   -27 0  o 18.904  1.0037 3.6248  0.3795  3.6248  0.3795  ?       ?       18.904  1.0037 ?       ?      ?              ?         
1 1 1 4   -27 1  o 15.330  0.9645 2.3789  0.2957  2.3789  0.2957  ?       ?       15.330  0.9645 ?       ?      ?              ?         
1 1 1 4   -27 3  o 9.3819  0.7643 0.8923  0.1393  0.8927  0.2253  0.8921  0.1773  9.3681  1.2026 9.3958  0.9435 -0.2766609E-01 1.528558  
1 1 1 4   -27 4  o 10.037  0.9019 0.0000  0.0000  ?       ?       1.0167  0.1810  ?       ?      10.037  0.9019 ?              ?         
1 1 1 4   -27 5  o 6.6317  1.0769 0.0000  0.0000  ?       ?       0.4455  0.1428  ?       ?      6.6317  1.0769 ?              ?         
1 1 1 4   -27 6  o 23.666  1.6259 5.7653  0.7696  5.7653  0.7696  ?       ?       23.666  1.6259 ?       ?      ?              ?         
1 1 1 4   -27 7  o 9.1902  1.9954 0.2246  0.3123  -0.0154 0.3304  2.2412  0.9577  4.5669  1.9740 13.813  3.4685 -9.246620      3.990834  
1 1 1 4   -27 8  o 23.623  1.5622 5.9089  0.7067  8.2211  1.0399  3.9250  0.9633  28.123  1.8490 19.123  2.5187 8.999273       3.124461  
1 1 1 4   -27 10 o 4.5615  1.6533 0.1815  0.1947  0.1815  0.1947  ?       ?       4.5615  1.6533 ?       ?      ?              ?         
1 1 1 4   -27 11 o 9.8749  1.7072 1.2464  0.2072  1.2896  0.2146  0.6559  0.7932  11.288  0.9506 8.4620  3.2794 2.825830       3.414391  
1 1 1 4   -27 12 f 11.663  1.4080 2.6149  0.3095  3.1965  0.3346  -0.8415 0.8157  17.764  0.9417 5.5619  2.6539 12.20234       2.816023  
1 1 1 4   -27 14 o 14.262  0.9495 0.0000  0.0000  ?       ?       2.0637  0.2708  ?       ?      14.262  0.9495 ?              ?         
1 1 1 4   -27 17 o 5.9498  1.2647 0.4644  0.1637  0.5549  0.1676  -1.3788 0.7566  7.3324  1.1431 4.5672  2.2563 2.765171       2.529369  
1 1 1 4   -27 18 o 13.385  1.3567 1.1275  0.1806  1.0259  0.1847  3.3046  0.8552  10.014  0.9224 16.756  2.5519 -6.742467      2.713487  
1 1 1 4   -27 19 o 4.6084  2.2700 0.0000  0.0000  ?       ?       -1.1763 0.7324  ?       ?      4.6084  2.2700 ?              ?         
1 1 1 4   -27 20 o 4.3795  2.1825 0.0000  0.0000  ?       ?       -1.5910 0.7685  ?       ?      4.3795  2.1825 ?              ?         
1 1 1 4   -27 21 o 9.1268  1.5909 1.1886  0.2181  1.2544  0.2290  0.5477  0.7145  11.002  1.0407 7.2514  3.0067 3.750781       3.181706  
1 1 1 4   -27 22 o 9.3589  1.4414 -0.1828 0.3124  -0.7883 0.3404  3.0480  0.7863  2.9206  1.4550 15.797  2.4887 -12.87661      2.882849  
1 1 1 4   -27 23 o 9.3399  1.7474 1.2518  0.3400  1.4159  0.3837  0.6513  0.7340  11.293  1.6988 7.3863  3.0541 3.907199       3.494790  
1 1 1 4   -27 24 o 7.3929  1.4071 0.7917  0.3163  1.1876  0.3466  -1.1795 0.7734  10.251  1.6905 4.5346  2.2499 5.716665       2.814246  
1 1 1 4   -27 25 o 3.4665  1.6717 -0.4137 0.3459  -0.4137 0.3459  ?       ?       3.4665  1.6717 ?       ?      ?              ?         
1 1 1 4   -27 26 o 4.2095  1.3266 -0.0403 0.2355  0.1384  0.3235  -0.2416 0.3435  4.6850  1.9869 3.7339  1.7584 0.9510374      2.653250  
1 1 1 4   -26 0  o 19.221  1.8647 4.5308  0.5965  5.7725  0.7557  2.4793  0.9714  23.735  1.5920 14.706  3.3726 9.028993       3.729464  
1 1 1 4   -26 1  o 18.128  1.5641 3.1390  0.4484  2.9625  0.4944  3.9581  1.0650  17.044  1.4504 19.212  2.7717 -2.167709      3.128209  
1 1 1 4   -26 2  o 10.915  0.7124 1.1476  0.1516  1.4659  0.2509  0.9644  0.1903  12.050  1.0410 9.7798  0.9729 2.270545       1.424862  
1 1 1 4   -26 3  o 36.353  1.5786 13.488  1.1477  13.488  1.1477  ?       ?       36.353  1.5786 ?       ?      ?              ?         
1 1 1 4   -26 4  o 28.015  1.2463 7.9466  0.6983  7.9466  0.6983  ?       ?       28.015  1.2463 ?       ?      ?              ?         
1 1 1 4   -26 5  o 39.163  1.6934 15.688  1.3264  15.688  1.3264  ?       ?       39.163  1.6934 ?       ?      ?              ?         
1 1 1 4   -26 6  o 20.802  1.0282 4.3638  0.4278  4.3638  0.4278  ?       ?       20.802  1.0282 ?       ?      ?              ?         
1 1 1 4   -26 7  o 28.726  0.9495 8.2971  0.5387  7.9284  0.7017  8.8264  0.8407  27.982  1.2538 29.470  1.4263 -1.488230      1.899092  
1 1 1 4   -26 8  o 19.107  0.9622 3.6787  0.3677  3.6787  0.3677  ?       ?       19.107  0.9622 ?       ?      ?              ?         
1 1 1 4   -26 9  o 10.512  0.6373 1.0902  0.1322  1.2515  0.2089  0.9825  0.1707  11.145  0.9373 9.8801  0.8637 1.264656       1.274515  
1 1 1 4   -26 10 o 25.494  1.0267 5.6901  0.4337  5.0590  0.4812  8.4228  1.0012  22.372  1.0754 28.617  1.7494 -6.244907      2.053467  
1 1 1 4   -26 12 o 11.050  0.9196 1.2312  0.2032  1.2312  0.2032  ?       ?       11.050  0.9196 ?       ?      ?              ?         
1 1 1 4   -26 13 o 17.323  0.6884 3.0502  0.2367  3.2137  0.3211  2.8557  0.3502  17.848  0.8996 16.799  1.0422 1.048742       1.376769  
1 1 1 4   -26 14 o 12.573  0.8906 1.5963  0.2239  1.5963  0.2239  ?       ?       12.573  0.8906 ?       ?      ?              ?         
1 1 1 4   -26 15 o 12.787  0.9242 0.0000  0.0000  ?       ?       1.6546  0.2363  ?       ?      12.787  0.9242 ?              ?         
1 1 1 4   -26 16 o 15.694  0.6650 2.4645  0.2059  2.3083  0.2669  2.6941  0.3237  15.101  0.8839 16.287  0.9937 -1.186881      1.329937  
1 1 1 4   -26 17 o 14.876  0.8999 2.2418  0.2677  2.2418  0.2677  ?       ?       14.876  0.8999 ?       ?      ?              ?         
1 1 1 4   -26 18 f 2.6985  1.2370 -0.1037 0.1523  -0.1037 0.1523  ?       ?       2.6985  1.2370 ?       ?      ?              ?         
1 1 1 4   -26 19 o 3.2356  1.3352 0.0000  0.0000  ?       ?       0.0400  0.1399  ?       ?      3.2356  1.3352 ?              ?         
1 1 1 4   -26 21 o 8.3705  1.2002 0.7277  0.2009  0.7277  0.2009  ?       ?       8.3705  1.2002 ?       ?      ?              ?         
1 1 1 4   -26 22 o 7.8498  1.5231 0.0000  0.0000  ?       ?       0.6801  0.2306  ?       ?      7.8498  1.5231 ?              ?         
1 1 1 4   -26 23 o 5.4472  1.1854 0.3259  0.1603  0.5037  0.2100  0.0777  0.2481  6.6931  1.5899 4.2013  1.7587 2.491841       2.370827  
1 1 1 4   -26 27 o 4.1234  1.3071 -0.0165 0.2102  -0.0394 0.2558  0.0310  0.3689  3.7040  1.6617 4.5428  2.0181 -0.8388526     2.614165  
1 1 1 4   -25 1  o 22.965  1.0947 5.3183  0.5028  5.3183  0.5028  ?       ?       22.965  1.0947 ?       ?      ?              ?         
1 1 1 4   -25 2  o 22.480  1.1113 5.0956  0.4996  5.0956  0.4996  ?       ?       22.480  1.1113 ?       ?      ?              ?         
1 1 1 4   -25 3  o 17.635  0.7350 3.0459  0.2556  3.8023  0.4007  2.5269  0.3319  19.431  1.0311 15.838  1.0478 3.592700       1.470035  
1 1 1 4   -25 4  o 22.131  1.0039 4.9279  0.4428  4.5002  0.5977  5.4482  0.6592  21.074  1.4180 23.187  1.4215 -2.112875      2.007861  
1 1 1 4   -25 5  o 26.048  1.1456 6.9039  0.5967  6.8407  0.8512  6.9650  0.8366  25.925  1.6416 26.171  1.5984 -0.2462521     2.291188  
1 1 1 4   -25 6  o 20.403  0.9359 4.2147  0.3815  4.1114  0.5486  4.3115  0.5308  20.154  1.3611 20.652  1.2851 -0.4981213     1.871891  
1 1 1 4   -25 7  o 19.290  0.9803 3.7448  0.3782  3.7448  0.3782  ?       ?       19.290  0.9803 ?       ?      ?              ?         
1 1 1 4   -25 8  o 10.134  0.8390 0.0000  0.0000  ?       ?       1.0317  0.1700  ?       ?      10.134  0.8390 ?              ?         
1 1 1 4   -25 10 o 19.153  0.7591 3.7228  0.2848  3.8251  0.3704  3.5749  0.4456  19.494  0.9501 18.812  1.1843 0.6822777      1.518292  
1 1 1 4   -25 11 o 12.847  0.8490 1.6599  0.2181  1.6599  0.2181  ?       ?       12.847  0.8490 ?       ?      ?              ?         
1 1 1 4   -25 12 o 16.723  0.6550 2.7373  0.2133  2.4959  0.2679  3.1553  0.3526  15.753  0.8504 17.693  0.9963 -1.940254      1.309932  
1 1 1 4   -25 13 o 18.810  0.9304 3.5633  0.3500  3.5633  0.3500  ?       ?       18.810  0.9304 ?       ?      ?              ?         
1 1 1 4   -25 14 o 12.730  0.5968 1.6252  0.1515  1.8140  0.2212  1.4585  0.2079  13.425  0.8239 12.035  0.8637 1.390824       1.193657  
1 1 1 4   -25 15 o 20.943  0.7443 4.4395  0.3107  4.9058  0.4424  3.9856  0.4364  22.040  1.0035 19.846  1.0995 2.193888       1.488584  
1 1 1 4   -25 16 o 24.708  0.8425 6.2180  0.4145  6.3712  0.5649  6.0393  0.6101  25.059  1.1272 24.356  1.2524 0.7024364      1.684923  
1 1 1 4   -25 17 o 10.534  0.6179 1.1041  0.1290  0.9281  0.1717  1.3320  0.1955  9.5823  0.8962 11.486  0.8510 -1.903360      1.235840  
1 1 1 4   -25 18 o 9.6445  0.8985 0.9419  0.1733  0.9419  0.1733  ?       ?       9.6445  0.8985 ?       ?      ?              ?         
1 1 1 4   -25 19 o 18.548  0.7066 3.5080  0.2611  3.6995  0.3610  3.2979  0.3781  19.096  0.9453 18.000  1.0504 1.096649       1.413102  
1 1 1 4   -25 21 o 7.8509  0.8888 0.6440  0.1356  0.5504  0.1836  0.7563  0.2011  7.1558  1.3326 8.5459  1.1766 -1.390175      1.777684  
1 1 1 4   -25 22 o 5.2730  1.4019 0.2587  0.1890  0.2376  0.3533  0.2671  0.2236  5.4393  2.1666 5.1068  1.7797 0.3325911      2.803865  
1 1 1 4   -25 23 o 7.1728  1.0593 0.4564  0.1614  0.1214  0.1990  1.1008  0.2760  4.1292  1.6320 10.216  1.3509 -6.087280      2.118638  
1 1 1 4   -25 24 o 5.5772  1.3859 0.3167  0.1814  0.2811  0.2188  0.3948  0.3244  5.1473  1.7635 6.0070  2.1385 -0.8597441     2.771798  
1 1 1 4   -25 25 o 5.0754  1.4418 0.1919  0.2264  0.3148  0.3338  0.0873  0.3080  5.5943  2.1372 4.5565  1.9358 1.037789       2.883523  
1 1 1 4   -25 26 o 5.4537  1.4985 0.1293  0.2498  0.6353  0.4149  -0.1584 0.3129  7.1009  2.4284 3.8064  1.7564 3.294497       2.997066  
1 1 1 4   -25 27 o 4.6610  1.4314 -0.1327 0.2837  0.3485  0.3895  -0.6764 0.4140  5.8247  2.2891 3.4974  1.7192 2.327236       2.862834  
1 1 1 4   -25 28 o 6.2118  1.7020 0.3896  0.3214  0.8140  0.4856  0.0586  0.4288  7.5537  2.6234 4.8699  2.1689 2.683800       3.403905  
1 1 1 4   -24 0  o 22.929  0.8316 5.0894  0.3687  4.5363  0.4566  6.1260  0.6250  21.226  1.0755 24.633  1.2687 -3.407446      1.663217  
1 1 1 4   -24 1  o 24.721  1.1425 6.1540  0.5649  6.1540  0.5649  ?       ?       24.721  1.1425 ?       ?      ?              ?         
1 1 1 4   -24 2  o 7.4041  1.0581 0.0000  0.0000  ?       ?       0.5513  0.1567  ?       ?      7.4041  1.0581 ?              ?         
1 1 1 4   -24 3  o 18.025  1.0347 0.0000  0.0000  ?       ?       3.2660  0.3730  ?       ?      18.025  1.0347 ?              ?         
1 1 1 4   -24 4  o 6.5641  1.5872 0.4535  0.2064  0.4535  0.2064  ?       ?       6.5641  1.5872 ?       ?      ?              ?         
1 1 1 4   -24 5  o 15.106  0.9066 2.2910  0.2739  2.2910  0.2739  ?       ?       15.106  0.9066 ?       ?      ?              ?         
1 1 1 4   -24 6  o 29.236  0.9572 8.6009  0.5551  8.4562  0.7366  8.7911  0.8446  28.967  1.2715 29.504  1.4313 -0.5374393     1.914476  
1 1 1 4   -24 7  o 41.790  1.7875 17.735  1.4940  17.735  1.4940  ?       ?       41.790  1.7875 ?       ?      ?              ?         
1 1 1 4   -24 8  f 22.205  1.0371 4.9572  0.4606  4.9572  0.4606  ?       ?       22.205  1.0371 ?       ?      ?              ?         
1 1 1 4   -24 9  o 21.876  1.0147 4.8119  0.4440  4.8119  0.4440  ?       ?       21.876  1.0147 ?       ?      ?              ?         
1 1 1 4   -24 10 o 15.096  0.6709 2.1006  0.1859  1.8489  0.2175  2.7810  0.3577  13.572  0.8014 16.620  1.0762 -3.047855      1.341836  
1 1 1 4   -24 11 o 16.457  0.6356 2.7242  0.2082  2.7417  0.2817  2.7033  0.3091  16.520  0.8527 16.395  0.9427 0.1244659      1.271115  
1 1 1 4   -24 12 o 29.067  1.2632 8.5374  0.7343  8.5374  0.7343  ?       ?       29.067  1.2632 ?       ?      ?              ?         
1 1 1 4   -24 13 o 3.9263  1.4222 0.1293  0.1440  0.1293  0.1440  ?       ?       3.9263  1.4222 ?       ?      ?              ?         
1 1 1 4   -24 14 o 18.604  0.8980 3.4826  0.3341  3.4826  0.3341  ?       ?       18.604  0.8980 ?       ?      ?              ?         
1 1 1 4   -24 15 o 15.941  0.6239 2.5398  0.1965  2.4525  0.2565  2.6638  0.3056  15.619  0.8211 16.264  0.9395 -0.6456213     1.247743  
1 1 1 4   -24 16 o 9.4017  0.8581 0.8897  0.1614  0.8897  0.1614  ?       ?       9.4017  0.8581 ?       ?      ?              ?         
1 1 1 4   -24 17 o 8.8214  0.9116 0.7845  0.1608  0.7845  0.1608  ?       ?       8.8214  0.9116 ?       ?      ?              ?         
1 1 1 4   -24 18 o 17.274  0.8894 3.0116  0.3073  3.0116  0.3073  ?       ?       17.274  0.8894 ?       ?      ?              ?         
1 1 1 4   -24 20 o 17.055  0.8686 2.9443  0.2963  2.9443  0.2963  ?       ?       17.055  0.8686 ?       ?      ?              ?         
1 1 1 4   -24 21 o 4.8671  1.5636 0.2431  0.1723  0.2431  0.1723  ?       ?       4.8671  1.5636 ?       ?      ?              ?         
1 1 1 4   -24 23 o 9.0105  1.1281 0.8424  0.2033  0.8424  0.2033  ?       ?       9.0105  1.1281 ?       ?      ?              ?         
1 1 1 4   -24 24 o 5.5936  0.9860 0.2886  0.1764  0.7027  0.2136  -0.5986 0.3126  8.1852  1.3047 3.0020  1.4787 5.183178       1.971984  
1 1 1 4   -24 25 o 3.7233  1.1481 -0.0268 0.1683  0.0954  0.2094  -0.2499 0.2830  4.0390  1.6447 3.4076  1.6022 0.6313965      2.296128  
1 1 1 4   -24 26 o 6.1227  1.3135 0.4512  0.1904  0.6020  0.2388  0.1878  0.3156  7.2628  1.6768 4.9825  2.0222 2.280215       2.627003  
1 1 1 4   -23 0  o 26.517  0.8993 7.0678  0.4739  6.9742  0.6334  7.1868  0.7143  26.327  1.2029 26.706  1.3373 -0.3788052     1.798695  
1 1 1 4   -23 1  o 43.112  1.8428 18.838  1.5889  18.838  1.5889  ?       ?       43.112  1.8428 ?       ?      ?              ?         
1 1 1 4   -23 2  o 52.467  2.2364 28.051  2.3467  28.051  2.3467  ?       ?       52.467  2.2364 ?       ?      ?              ?         
1 1 1 4   -23 3  o 30.213  0.9881 9.0728  0.5931  10.465  0.9004  8.0054  0.7884  32.234  1.3967 28.193  1.3982 4.041840       1.976276  
1 1 1 4   -23 4  o 15.379  0.9200 2.3723  0.2830  2.3723  0.2830  ?       ?       15.379  0.9200 ?       ?      ?              ?         
1 1 1 4   -23 5  o 23.288  0.8122 5.4659  0.3763  5.6378  0.5113  5.2630  0.5557  23.694  1.0790 22.881  1.2143 0.8137455      1.624408  
1 1 1 4   -23 6  o 32.998  1.4209 10.969  0.9377  10.969  0.9377  ?       ?       32.998  1.4209 ?       ?      ?              ?         
1 1 1 4   -23 7  o 17.755  1.3264 3.1731  0.4710  3.1731  0.4710  ?       ?       17.755  1.3264 ?       ?      ?              ?         
1 1 1 4   -23 8  o 9.0749  0.7721 0.8666  0.1283  0.5392  0.1806  1.2002  0.1823  7.2092  1.3001 10.941  0.8332 -3.731530      1.544219  
1 1 1 4   -23 9  o 36.914  1.5744 13.764  1.1623  13.764  1.1623  ?       ?       36.914  1.5744 ?       ?      ?              ?         
1 1 1 4   -23 10 o 43.668  1.6063 19.690  1.3443  20.194  1.6901  18.822  2.2179  44.585  1.8954 42.752  2.5939 1.832653       3.212571  
1 1 1 4   -23 11 o 22.973  0.7708 5.2994  0.3520  5.2363  0.4712  5.3791  0.5294  22.825  1.0323 23.121  1.1449 -0.2956524     1.541545  
1 1 1 4   -23 12 o 5.9315  1.2244 0.3674  0.1403  0.3674  0.1403  ?       ?       5.9315  1.2244 ?       ?      ?              ?         
1 1 1 4   -23 13 o 22.460  1.0140 5.0728  0.4555  5.0728  0.4555  ?       ?       22.460  1.0140 ?       ?      ?              ?         
1 1 1 4   -23 15 o 4.3301  1.3653 0.1877  0.1319  0.1877  0.1319  ?       ?       4.3301  1.3653 ?       ?      ?              ?         
1 1 1 4   -23 16 o 11.282  0.5612 1.2540  0.1254  1.5096  0.1929  1.0671  0.1650  12.259  0.7869 10.306  0.8003 1.952898       1.122376  
1 1 1 4   -23 17 f 11.302  0.8075 0.0000  0.0000  ?       ?       1.2840  0.1825  ?       ?      11.302  0.8075 ?              ?         
1 1 1 4   -23 18 f 19.396  0.9308 3.7924  0.3611  3.7924  0.3611  ?       ?       19.396  0.9308 ?       ?      ?              ?         
1 1 1 4   -23 19 o 8.0068  0.6936 0.6382  0.1094  0.4985  0.1463  0.8156  0.1648  7.0213  1.0416 8.9923  0.9164 -1.970970      1.387300  
1 1 1 4   -23 20 o 4.0355  1.4496 0.1428  0.1494  0.1428  0.1494  ?       ?       4.0355  1.4496 ?       ?      ?              ?         
1 1 1 4   -23 21 o 18.454  0.9181 3.4507  0.3389  3.4507  0.3389  ?       ?       18.454  0.9181 ?       ?      ?              ?         
1 1 1 4   -23 22 o 3.6759  1.5104 0.0534  0.1782  0.0534  0.1782  ?       ?       3.6759  1.5104 ?       ?      ?              ?         
1 1 1 4   -23 24 o 5.8796  1.6885 0.3854  0.2091  0.3854  0.2091  ?       ?       5.8796  1.6885 ?       ?      ?              ?         
1 1 1 4   -23 25 o 7.5484  1.9187 0.0000  0.0000  ?       ?       0.6525  0.2904  ?       ?      7.5484  1.9187 ?              ?         
1 1 1 4   -23 26 o 3.6812  1.1779 -0.1015 0.1745  -0.1540 0.2137  0.0035  0.3024  3.0977  1.4378 4.2646  1.8661 -1.166967      2.355776  
1 1 1 4   -23 28 o 2.7190  1.3737 0.0000  0.0000  ?       ?       -1.0655 0.3583  ?       ?      2.7190  1.3737 ?              ?         
1 1 1 4   -23 29 o 7.7510  1.1206 0.8285  0.2193  1.3948  0.2761  -0.1384 0.3608  11.412  1.2097 4.0902  1.8868 7.321608       2.241290  
1 1 1 4   -22 0  o 65.827  2.8059 44.336  3.6941  44.336  3.6941  ?       ?       65.827  2.8059 ?       ?      ?              ?         
1 1 1 4   -22 1  o 23.951  1.1146 5.7566  0.5339  5.7566  0.5339  ?       ?       23.951  1.1146 ?       ?      ?              ?         
1 1 1 4   -22 2  o 33.322  1.0531 11.090  0.6954  10.606  0.9151  11.750  1.0698  32.479  1.4088 34.165  1.5657 -1.685863      2.106169  
1 1 1 4   -22 4  o 50.544  2.2126 25.631  2.1918  23.542  2.7891  29.004  3.5442  47.996  2.9055 53.092  3.3378 -5.095577      4.425263  
1 1 1 4   -22 5  o 25.291  1.3869 5.6412  0.5972  5.0053  0.6697  8.1082  1.3191  22.307  1.5011 28.276  2.3326 -5.968361      2.773836  
1 1 1 4   -22 6  o 41.562  1.8478 17.460  1.5205  16.749  1.9960  18.443  2.3469  40.603  2.4579 42.520  2.7598 -1.917233      3.695664  
1 1 1 4   -22 7  o 22.450  1.3985 5.2749  0.5918  5.7249  0.7434  4.4962  0.9778  23.848  1.5585 21.051  2.3225 2.797668       2.797011  
1 1 1 4   -22 8  o 20.721  1.3619 4.7184  0.4196  4.9366  0.4656  3.7749  0.9681  22.184  1.0494 19.259  2.5135 2.925186       2.723755  
1 1 1 4   -22 9  o 21.773  0.7716 4.7697  0.3338  4.8748  0.4498  4.6409  0.4979  22.045  1.0202 21.500  1.1579 0.5448303      1.543225  
1 1 1 4   -22 10 o 35.771  1.5214 12.888  1.0884  12.888  1.0884  ?       ?       35.771  1.5214 ?       ?      ?              ?         
1 1 1 4   -22 11 o 13.533  0.8774 0.0000  0.0000  ?       ?       1.8364  0.2375  ?       ?      13.533  0.8774 ?              ?         
1 1 1 4   -22 12 o 18.363  0.6573 3.3760  0.2410  3.6663  0.3489  3.1111  0.3333  19.117  0.9126 17.608  0.9464 1.508980       1.314683  
1 1 1 4   -22 13 o 30.444  0.9727 9.2816  0.5902  10.305  0.8759  8.4304  0.7989  31.972  1.3698 28.916  1.3814 3.055782       1.945394  
1 1 1 4   -22 14 o 24.194  1.0680 5.8853  0.5168  5.8853  0.5168  ?       ?       24.194  1.0680 ?       ?      ?              ?         
1 1 1 4   -22 16 o 21.517  0.7367 4.6792  0.3155  4.8780  0.4315  4.4508  0.4625  22.019  0.9799 21.016  1.1003 1.003141       1.473399  
1 1 1 4   -22 17 o 18.285  0.6681 3.3344  0.2405  3.2065  0.3111  3.5243  0.3792  17.862  0.8710 18.709  1.0134 -0.8475323     1.336267  
1 1 1 4   -22 18 o 5.8074  1.1065 0.3515  0.1239  0.3515  0.1239  ?       ?       5.8074  1.1065 ?       ?      ?              ?         
1 1 1 4   -22 19 o 14.142  0.7783 2.0101  0.2201  2.0101  0.2201  ?       ?       14.142  0.7783 ?       ?      ?              ?         
1 1 1 4   -22 20 o 10.970  0.8492 1.2120  0.1863  1.2120  0.1863  ?       ?       10.970  0.8492 ?       ?      ?              ?         
1 1 1 4   -22 22 o 2.6339  0.8952 -0.2529 0.1325  -0.2083 0.1657  -0.3321 0.2207  2.5101  1.1973 2.7577  1.3312 -0.2476141     1.790455  
1 1 1 4   -22 23 o 5.1251  1.3475 0.2415  0.1856  0.3595  0.1968  -0.7057 0.5578  5.7859  1.6310 4.4643  2.1455 1.321643       2.695056  
1 1 1 4   -22 24 o 4.8268  2.2740 0.0000  0.0000  ?       ?       -0.4682 0.5756  ?       ?      4.8268  2.2740 ?              ?         
1 1 1 4   -22 25 o 7.0576  2.7917 0.0000  0.0000  ?       ?       0.5166  0.5828  ?       ?      7.0576  2.7917 ?              ?         
1 1 1 4   -22 26 o 4.5865  2.1948 0.0000  0.0000  ?       ?       -0.5507 0.5682  ?       ?      4.5865  2.1948 ?              ?         
1 1 1 4   -22 27 o 9.3843  1.5073 0.5921  0.2162  0.3775  0.2315  2.0492  0.6032  5.7874  1.8060 12.981  2.4137 -7.193901      3.014540  
1 1 1 4   -22 28 o 13.872  1.2211 1.7185  0.2580  1.5149  0.2791  2.9133  0.6761  12.003  1.1626 15.741  2.1476 -3.737854      2.442109  
1 1 1 4   -22 29 o 4.1119  2.0100 0.0000  0.0000  ?       ?       -0.6988 0.5497  ?       ?      4.1119  2.0100 ?              ?         
1 1 1 4   -22 30 o 3.5730  1.2647 -0.6056 0.2571  -0.6524 0.2892  -0.4291 0.5618  2.6833  1.3374 4.4626  2.1468 -1.779277      2.529305  
1 1 1 4   -21 0  o 29.134  1.5804 8.7373  0.9028  10.053  1.2312  7.2070  1.3280  31.587  1.9489 26.682  2.4885 4.904652       3.160820  
1 1 1 4   -21 1  o 52.550  1.5944 27.875  1.6756  28.420  2.3802  27.339  2.3592  53.062  2.2429 52.038  2.2668 1.024315       3.188860  
1 1 1 4   -21 2  o 25.146  0.8719 6.3118  0.4370  7.1013  0.6401  5.6226  0.5980  26.614  1.2025 23.678  1.2627 2.935528       1.743746  
1 1 1 4   -21 3  o 35.238  1.1155 12.482  0.7855  12.870  1.1006  12.080  1.1215  35.800  1.5371 34.676  1.6171 1.123245       2.231066  
1 1 1 4   -21 4  o 62.652  1.8792 39.654  2.3515  41.286  3.4373  38.218  3.2239  63.852  2.6916 61.452  2.6231 2.399170       3.758373  
1 1 1 4   -21 5  o 32.450  1.0344 10.572  0.6707  11.129  0.9527  10.024  0.9445  33.301  1.4304 31.599  1.4945 1.701719       2.068713  
1 1 1 4   -21 6  o 18.196  0.9631 3.3163  0.3505  3.3163  0.3505  ?       ?       18.196  0.9631 ?       ?      ?              ?         
1 1 1 4   -21 7  o 23.294  0.9951 5.3698  0.4452  5.7145  0.7520  5.1839  0.5524  23.851  1.5765 22.737  1.2147 1.113363       1.990149  
1 1 1 4   -21 8  o 26.017  0.8557 6.7255  0.4392  6.4337  0.5701  7.1512  0.6886  25.334  1.1252 26.699  1.2896 -1.365114      1.711497  
1 1 1 4   -21 11 o 26.605  0.8546 7.1011  0.4529  7.0583  0.6129  7.1527  0.6723  26.521  1.1555 26.689  1.2595 -0.1681423     1.709223  
1 1 1 4   -21 12 o 36.391  1.1276 13.333  0.8203  13.898  1.1720  12.792  1.1486  37.148  1.5775 35.634  1.6116 1.514122       2.255159  
1 1 1 4   -21 13 o 20.700  0.9483 4.2969  0.3926  4.2969  0.3926  ?       ?       20.700  0.9483 ?       ?      ?              ?         
1 1 1 4   -21 14 o 8.5277  0.6447 0.7071  0.1055  0.4654  0.1375  1.0522  0.1643  6.8096  1.0097 10.246  0.8019 -3.436205      1.289430  
1 1 1 4   -21 15 o 10.491  0.7566 1.1032  0.1587  1.1032  0.1587  ?       ?       10.491  0.7566 ?       ?      ?              ?         
1 1 1 4   -21 16 o 29.447  1.2613 8.7373  0.7428  8.7373  0.7428  ?       ?       29.447  1.2613 ?       ?      ?              ?         
1 1 1 4   -21 17 o 23.598  1.0399 5.6023  0.4908  5.6023  0.4908  ?       ?       23.598  1.0399 ?       ?      ?              ?         
1 1 1 4   -21 19 o 4.1145  1.3977 0.0000  0.0000  ?       ?       0.1592  0.1374  ?       ?      4.1145  1.3977 ?              ?         
1 1 1 4   -21 20 o 18.278  0.6864 3.3673  0.2470  3.3738  0.3225  3.3582  0.3843  18.311  0.8805 18.245  1.0531 0.6639671E-01  1.372703  
1 1 1 4   -21 21 o 5.8856  1.3371 0.3661  0.1538  0.3661  0.1538  ?       ?       5.8856  1.3371 ?       ?      ?              ?         
1 1 1 4   -21 22 o 17.172  0.9153 2.9788  0.3143  2.9788  0.3143  ?       ?       17.172  0.9153 ?       ?      ?              ?         
1 1 1 4   -21 23 o 8.0507  1.1275 0.6609  0.1815  0.6609  0.1815  ?       ?       8.0507  1.1275 ?       ?      ?              ?         
1 1 1 4   -21 24 f 11.797  0.8032 1.4514  0.1853  1.6881  0.2528  1.1766  0.2724  12.891  0.9805 10.704  1.2724 2.186138       1.606316  
1 1 1 4   -21 26 o 9.4617  1.5702 0.0000  0.0000  ?       ?       0.9586  0.2971  ?       ?      9.4617  1.5702 ?              ?         
1 1 1 4   -21 27 o 7.1678  1.2821 0.5386  0.1795  0.3989  0.2212  0.8080  0.3071  5.9486  1.7463 8.3870  1.8777 -2.438440      2.564237  
1 1 1 4   -21 28 o 3.6550  1.6082 -0.0198 0.2272  -0.0198 0.2272  ?       ?       3.6550  1.6082 ?       ?      ?              ?         
1 1 1 4   -21 31 o 3.6213  1.7448 0.0000  0.0000  ?       ?       -0.3972 0.3748  ?       ?      3.6213  1.7448 ?              ?         
1 1 1 4   -20 0  o 52.984  1.5947 28.254  1.6898  28.600  2.3959  27.912  2.3835  53.307  2.2472 52.661  2.2631 0.6468773      3.189304  
1 1 1 4   -20 1  o 50.732  1.5378 25.664  1.5523  28.012  2.3458  23.835  2.0704  52.772  2.2226 48.691  2.1260 4.080936       3.075685  
1 1 1 4   -20 2  o 69.615  2.0785 48.935  2.8938  49.091  4.0915  48.779  4.0935  69.727  2.9339 69.502  2.9449 0.2249603      4.156938  
1 1 1 4   -20 3  o 53.303  2.2559 28.571  2.4049  28.571  2.4049  ?       ?       53.303  2.2559 ?       ?      ?              ?         
1 1 1 4   -20 4  o 35.385  1.5044 12.499  1.0582  13.320  1.6055  11.868  1.4070  36.400  2.2054 34.371  2.0468 2.028847       3.008862  
1 1 1 4   -20 5  o 44.126  1.8597 19.614  1.6409  19.314  2.2929  19.928  2.3494  43.783  2.6185 44.469  2.6415 -0.6865768     3.719435  
1 1 1 4   -20 6  o 95.657  4.1236 94.898  7.8809  97.621  11.464  92.458  10.851  96.906  5.9152 94.409  5.7469 2.496834       8.247257  
1 1 1 4   -20 7  o 40.823  2.4249 0.0000  0.0000  ?       ?       16.781  1.9799  ?       ?      40.823  2.4249 ?              ?         
1 1 1 4   -20 8  o 37.699  2.2535 14.304  1.6991  14.304  1.6991  ?       ?       37.699  2.2535 ?       ?      ?              ?         
1 1 1 4   -20 9  o 49.381  2.0756 24.536  2.0499  24.536  2.0499  ?       ?       49.381  2.0756 ?       ?      ?              ?         
1 1 1 4   -20 10 o 63.429  2.6700 40.707  3.3871  40.707  3.3871  ?       ?       63.429  2.6700 ?       ?      ?              ?         
1 1 1 4   -20 11 o 46.739  1.9704 21.999  1.8419  21.999  1.8419  ?       ?       46.739  1.9704 ?       ?      ?              ?         
1 1 1 4   -20 12 o 16.715  0.8682 2.7983  0.2902  2.7983  0.2902  ?       ?       16.715  0.8682 ?       ?      ?              ?         
1 1 1 4   -20 13 o 29.051  1.2548 8.4722  0.7291  8.4722  0.7291  ?       ?       29.051  1.2548 ?       ?      ?              ?         
1 1 1 4   -20 14 f 28.987  0.9226 8.3846  0.5330  9.3170  0.7918  7.6119  0.7208  30.451  1.3001 27.523  1.3094 2.928179       1.845173  
1 1 1 4   -20 15 o 28.691  1.2273 8.2717  0.7043  8.2717  0.7043  ?       ?       28.691  1.2273 ?       ?      ?              ?         
1 1 1 4   -20 16 o 29.755  0.9283 8.8766  0.5513  9.5062  0.8116  8.3373  0.7511  30.730  1.3206 28.781  1.3049 1.948929       1.856588  
1 1 1 4   -20 17 o 18.306  0.6343 3.3110  0.2278  3.1121  0.2912  3.6248  0.3657  17.613  0.8266 18.998  0.9625 -1.384933      1.268687  
1 1 1 4   -20 18 o 15.670  0.7678 2.4629  0.2406  2.4629  0.2406  ?       ?       15.670  0.7678 ?       ?      ?              ?         
1 1 1 4   -20 19 o 6.4347  1.1833 0.0000  0.0000  ?       ?       0.4309  0.1466  ?       ?      6.4347  1.1833 ?              ?         
1 1 1 4   -20 20 o 21.372  0.9761 4.5985  0.4172  4.5985  0.4172  ?       ?       21.372  0.9761 ?       ?      ?              ?         
1 1 1 4   -20 21 o 23.722  0.8059 5.6290  0.3761  5.3898  0.4852  5.9889  0.5953  23.115  1.0495 24.328  1.2234 -1.213055      1.611841  
1 1 1 4   -20 22 f 12.476  0.8490 1.5675  0.2118  1.5675  0.2118  ?       ?       12.476  0.8490 ?       ?      ?              ?         
1 1 1 4   -20 23 f 6.6216  0.8976 0.2180  0.1511  -0.2135 0.1832  1.1361  0.2672  2.6893  1.2727 10.554  1.2661 -7.864553      1.795148  
1 1 1 4   -20 24 o 2.8378  1.3294 -0.1806 0.1893  -0.1806 0.1893  ?       ?       2.8378  1.3294 ?       ?      ?              ?         
1 1 1 4   -20 25 o 9.7372  1.1964 0.9719  0.2330  0.9719  0.2330  ?       ?       9.7372  1.1964 ?       ?      ?              ?         
1 1 1 4   -20 26 o 4.1510  1.3118 -0.1375 0.2384  -0.5451 0.3958  0.0946  0.2987  3.6661  1.7722 4.6360  1.9345 -0.9699347     2.623539  
1 1 1 4   -20 27 o 4.4191  2.0865 -0.4256 0.4897  -0.4256 0.4897  ?       ?       4.4191  2.0865 ?       ?      ?              ?         
1 1 1 4   -20 28 f 3.2610  1.6446 -1.3861 0.4955  -1.3861 0.4955  ?       ?       3.2610  1.6446 ?       ?      ?              ?         
1 1 1 4   -20 29 o 6.7135  2.6861 0.4929  0.5456  0.4929  0.5456  ?       ?       6.7135  2.6861 ?       ?      ?              ?         
1 1 1 4   -20 30 o 6.1375  2.6471 0.3302  0.5916  0.3302  0.5916  ?       ?       6.1375  2.6471 ?       ?      ?              ?         
1 1 1 4   -20 31 o 4.7999  2.3087 -0.4225 0.6493  -0.4225 0.6493  ?       ?       4.7999  2.3087 ?       ?      ?              ?         
1 1 1 4   -19 0  o 23.811  1.0986 5.4639  0.5016  6.4398  0.8665  4.9722  0.6151  25.343  1.7095 22.279  1.3804 3.063917       2.197263  
1 1 1 4   -19 1  o 32.321  1.4440 10.465  0.9335  10.465  0.9335  ?       ?       32.321  1.4440 ?       ?      ?              ?         
1 1 1 4   -19 2  o 34.758  1.1009 12.011  0.7624  13.347  1.1382  10.924  1.0266  36.497  1.5593 33.019  1.5546 3.477867       2.201884  
1 1 1 4   -19 3  o 46.116  1.3915 21.332  1.2831  21.367  1.7969  21.297  1.8328  46.155  1.9466 46.077  1.9889 0.7834244E-01  2.782981  
1 1 1 4   -19 4  o 85.814  2.5543 73.901  4.3621  79.232  6.5775  69.715  5.8282  88.533  3.7147 83.095  3.5069 5.438080       5.108596  
1 1 1 4   -19 5  o 37.655  1.1549 14.144  0.8676  15.163  1.2831  13.287  1.1775  38.897  1.6494 36.413  1.6169 2.484550       2.309744  
1 1 1 4   -19 6  o 52.138  1.5648 27.238  1.6297  28.471  2.3774  26.144  2.2384  53.248  2.2324 51.029  2.1933 2.218678       3.129528  
1 1 1 4   -19 7  o 137.286 5.8721 0.0000  0.0000  ?       ?       194.194 16.123  ?       ?      137.286 5.8721 ?              ?         
1 1 1 4   -19 8  o 105.371 3.1565 113.008 6.6478  115.708 9.6114  110.531 9.2047  106.557 4.5100 104.185 4.4175 2.371536       6.313010  
1 1 1 4   -19 9  o 74.081  2.2048 55.295  3.2614  57.465  4.7791  53.404  4.4617  75.427  3.1681 72.736  3.0671 2.690933       4.409501  
1 1 1 4   -19 10 o 83.527  3.0961 70.779  4.8138  70.014  5.8165  72.441  8.5761  83.124  3.4987 83.931  5.1090 -0.8074265     6.192172  
1 1 1 4   -19 11 o 62.639  1.8728 39.332  2.3363  42.138  3.5053  37.089  3.1339  64.624  2.7120 60.654  2.5834 3.970108       3.745562  
1 1 1 4   -19 12 o 32.885  1.3970 10.846  0.9188  10.846  0.9188  ?       ?       32.885  1.3970 ?       ?      ?              ?         
1 1 1 4   -19 13 o 8.4303  0.8706 0.7117  0.1468  0.7117  0.1468  ?       ?       8.4303  0.8706 ?       ?      ?              ?         
1 1 1 4   -19 14 o 34.322  1.4547 11.831  0.9986  11.831  0.9986  ?       ?       34.322  1.4547 ?       ?      ?              ?         
1 1 1 4   -19 16 o 49.342  2.0813 24.659  2.0539  24.659  2.0539  ?       ?       49.342  2.0813 ?       ?      ?              ?         
1 1 1 4   -19 17 o 8.1326  0.7999 0.6629  0.1301  0.6629  0.1301  ?       ?       8.1326  0.7999 ?       ?      ?              ?         
1 1 1 4   -19 18 o 10.425  0.7211 1.0893  0.1503  1.0893  0.1503  ?       ?       10.425  0.7211 ?       ?      ?              ?         
1 1 1 4   -19 19 o 11.432  0.7531 1.3105  0.1722  1.3105  0.1722  ?       ?       11.432  0.7531 ?       ?      ?              ?         
1 1 1 4   -19 20 o 8.5473  0.8402 0.8272  0.1250  1.1358  0.1676  0.4397  0.1878  10.636  0.7878 6.4588  1.4842 4.177072       1.680333  
1 1 1 4   -19 21 o 12.048  0.8496 1.4592  0.2047  1.4592  0.2047  ?       ?       12.048  0.8496 ?       ?      ?              ?         
1 1 1 4   -19 22 o 13.463  0.7001 1.8573  0.1844  2.2678  0.2586  1.4328  0.2630  15.014  0.8613 11.912  1.1039 3.102647       1.400137  
1 1 1 4   -19 23 o 16.146  0.9442 2.6302  0.3049  2.6302  0.3049  ?       ?       16.146  0.9442 ?       ?      ?              ?         
1 1 1 4   -19 24 o 9.1596  1.5258 0.0000  0.0000  ?       ?       0.8648  0.2795  ?       ?      9.1596  1.5258 ?              ?         
1 1 1 4   -19 26 o 5.3692  1.2969 0.2243  0.1700  0.0809  0.2103  0.4951  0.2889  4.0440  1.6477 6.6944  2.0033 -2.650473      2.593898  
1 1 1 4   -19 27 f 5.9885  1.3609 0.3728  0.1733  0.3262  0.2074  0.4804  0.3154  5.4630  1.7103 6.5140  2.1173 -1.050993      2.721811  
1 1 1 4   -19 28 o 4.1342  1.6646 0.1075  0.2114  0.1075  0.2114  ?       ?       4.1342  1.6646 ?       ?      ?              ?         
1 1 1 4   -19 29 o 5.8896  1.7261 0.3928  0.2163  0.3928  0.2163  ?       ?       5.8896  1.7261 ?       ?      ?              ?         
1 1 1 4   -19 30 o 3.0254  1.5074 0.0000  0.0000  ?       ?       -0.8308 0.3657  ?       ?      3.0254  1.5074 ?              ?         
1 1 1 4   -18 0  o 25.677  1.1973 6.5987  0.6148  6.5987  0.6148  ?       ?       25.677  1.1973 ?       ?      ?              ?         
1 1 1 4   -18 1  o 77.031  2.2903 59.664  3.5272  60.921  5.0749  58.490  4.9057  77.812  3.2610 76.250  3.2169 1.562012       4.580649  
1 1 1 4   -18 2  o 69.034  2.0485 47.876  2.8277  48.644  4.0476  47.145  3.9522  69.572  2.9089 68.495  2.8850 1.077148       4.096966  
1 1 1 4   -18 3  o 68.040  2.0191 46.362  2.7410  48.698  4.0503  44.388  3.7230  69.610  2.9093 66.470  2.8005 3.139465       4.038136  
1 1 1 4   -18 4  o 95.601  2.8378 92.080  5.4177  95.520  7.9295  89.067  7.4195  97.258  4.0765 93.944  3.9489 3.314201       5.675559  
1 1 1 4   -18 5  o 109.469 3.2544 121.262 7.1224  123.432 10.245  119.233 9.9081  110.405 4.6400 108.533 4.5646 1.871964       6.508805  
1 1 1 4   -18 6  o 86.157  2.5552 74.794  4.4030  74.945  6.2334  74.644  6.2202  86.244  3.6138 86.071  3.6134 0.1731415      5.110417  
1 1 1 4   -18 7  o 34.242  2.0745 11.755  1.4207  11.755  1.4207  ?       ?       34.242  2.0745 ?       ?      ?              ?         
1 1 1 4   -18 8  o 87.986  3.7336 78.083  6.5701  78.083  6.5701  ?       ?       87.986  3.7336 ?       ?      ?              ?         
1 1 1 4   -18 9  o 36.209  1.1087 13.133  0.8020  13.124  1.1073  13.143  1.1631  36.197  1.5295 36.221  1.6055 -0.2364731E-01 2.217440  
1 1 1 4   -18 10 o 23.254  1.1788 5.7320  0.4597  6.0269  0.5307  4.8447  0.9205  24.538  1.0813 21.971  2.0949 2.566868       2.357519  
1 1 1 4   -18 11 o 85.303  2.5411 73.480  4.3279  76.434  6.3484  70.915  5.9155  86.884  3.6534 83.722  3.5328 3.161850       5.082126  
1 1 1 4   -18 12 o 67.787  2.0213 46.226  2.7356  48.320  4.0157  44.413  3.7368  69.207  2.9012 66.368  2.8152 2.839394       4.042601  
1 1 1 4   -18 13 o 42.125  1.2739 17.721  1.0700  19.047  1.5901  16.624  1.4465  43.555  1.8254 40.695  1.7773 2.860130       2.547743  
1 1 1 4   -18 14 o 32.694  1.0073 10.724  0.6585  11.040  0.9336  10.412  0.9289  33.174  1.4071 32.214  1.4418 0.9594994      2.014616  
1 1 1 4   -18 15 o 66.681  1.9923 45.124  2.6568  44.923  3.7328  45.329  3.7823  66.535  2.8052 66.826  2.8300 -0.2912521     3.984691  
1 1 1 4   -18 17 f 16.668  0.6023 2.7517  0.1968  2.6310  0.2518  2.9412  0.3154  16.206  0.7767 17.129  0.9207 -0.9227829     1.204534  
1 1 1 4   -18 18 o 5.8398  0.6866 0.2275  0.0937  -0.0938 0.1145  0.8821  0.1634  2.3001  1.0617 9.3795  0.8710 -7.079366      1.373264  
1 1 1 4   -18 19 o 9.1276  0.7994 0.8355  0.1459  0.8355  0.1459  ?       ?       9.1276  0.7994 ?       ?      ?              ?         
1 1 1 4   -18 20 o 18.517  0.6839 3.4592  0.2519  3.8468  0.3548  3.0652  0.3577  19.573  0.9064 17.462  1.0243 2.111160       1.367704  
1 1 1 4   -18 21 o 14.747  0.6312 2.1339  0.1809  1.9805  0.2267  2.4022  0.2999  14.043  0.8072 15.451  0.9705 -1.408154      1.262347  
1 1 1 4   -18 22 o 10.702  0.8841 1.1523  0.1892  1.1523  0.1892  ?       ?       10.702  0.8841 ?       ?      ?              ?         
1 1 1 4   -18 23 o 18.611  0.7378 3.5094  0.2719  3.5941  0.3628  3.4007  0.4108  18.882  0.9608 18.340  1.1199 0.5415554      1.475590  
1 1 1 4   -18 24 o 2.5493  0.8876 -0.4234 0.1514  -0.3590 0.1862  -0.5492 0.2602  2.3768  1.1637 2.7218  1.3405 -0.3450603     1.775153  
1 1 1 4   -18 25 o 3.1910  1.5260 0.0000  0.0000  ?       ?       -0.3501 0.2735  ?       ?      3.1910  1.5260 ?              ?         
1 1 1 4   -18 26 o 6.4345  2.0308 0.0000  0.0000  ?       ?       0.4426  0.2917  ?       ?      6.4345  2.0308 ?              ?         
1 1 1 4   -18 27 o 5.2686  1.6457 0.2982  0.1922  0.2982  0.1922  ?       ?       5.2686  1.6457 ?       ?      ?              ?         
1 1 1 4   -18 28 o 8.8990  1.1167 0.7796  0.1855  0.6223  0.2233  1.1292  0.3330  7.5332  1.5354 10.265  1.6219 -2.731597      2.233393  
1 1 1 4   -18 29 o 4.5234  1.3148 0.1254  0.1743  0.1242  0.2036  0.1287  0.3371  4.1532  1.6477 4.8935  2.0493 -0.7403369     2.629557  
1 1 1 4   -18 30 o 3.0897  1.5283 0.0000  0.0000  ?       ?       -0.6966 0.3498  ?       ?      3.0897  1.5283 ?              ?         
1 1 1 4   -18 31 o 3.7800  1.7927 0.0000  0.0000  ?       ?       -0.2981 0.3653  ?       ?      3.7800  1.7927 ?              ?         
1 1 1 4   -18 32 o 7.3428  2.2936 0.0000  0.0000  ?       ?       0.7208  0.3733  ?       ?      7.3428  2.2936 ?              ?         
1 1 1 4   -17 0  o 71.966  2.1353 51.829  3.0639  54.825  4.5558  49.355  4.1401  73.848  3.0845 70.083  2.9537 3.765205       4.270693  
1 1 1 4   -17 1  o 40.040  1.2254 15.753  0.9694  18.030  1.5225  14.201  1.2572  42.425  1.7944 37.656  1.6693 4.768917       2.450767  
1 1 1 4   -17 2  o 32.087  1.3850 10.307  0.8888  10.307  0.8888  ?       ?       32.087  1.3850 ?       ?      ?              ?         
1 1 1 4   -17 3  o 62.883  1.8632 39.685  2.3431  40.084  3.3356  39.296  3.2921  63.195  2.6391 62.571  2.6307 0.6235695      3.726334  
1 1 1 4   -17 4  o 139.150 4.1595 197.109 11.571  200.492 16.644  193.945 16.099  140.283 5.9322 138.016 5.8321 2.266815       8.318964  
1 1 1 4   -17 5  o 66.382  1.9656 44.189  2.6071  45.568  3.7893  42.950  3.5925  67.360  2.8127 65.403  2.7464 1.956657       3.931214  
1 1 1 4   -17 6  f 70.614  2.0918 50.101  2.9541  50.475  4.1979  49.734  4.1577  70.875  2.9615 70.353  2.9549 0.5214615      4.183529  
1 1 1 4   -17 7  o 46.449  1.7207 21.013  1.4595  23.203  2.7439  20.149  1.7235  48.058  2.8547 44.841  1.9219 3.217739       3.441373  
1 1 1 4   -17 8  o 33.176  1.4101 11.019  0.9356  11.019  0.9356  ?       ?       33.176  1.4101 ?       ?      ?              ?         
1 1 1 4   -17 9  f 52.167  1.9265 26.653  1.8473  29.060  3.4232  25.663  2.1942  53.746  3.1846 50.588  2.1687 3.157433       3.852911  
1 1 1 4   -17 10 o 47.422  2.0547 20.238  1.8042  29.214  3.4417  16.838  2.1186  53.891  3.1933 40.954  2.5866 12.93632       4.109414  
1 1 1 4   -17 11 o 48.509  2.0781 22.380  1.9386  28.439  3.3506  19.331  2.3768  53.157  3.1516 43.862  2.7094 9.294895       4.156142  
1 1 1 4   -17 12 o 39.080  1.6934 15.237  1.3186  16.628  1.9710  14.111  1.7741  40.680  2.4225 37.479  2.3668 3.201389       3.386810  
1 1 1 4   -17 13 o 73.473  3.1241 54.642  4.5664  51.755  6.0936  58.339  6.8964  71.318  4.2721 75.628  4.5594 -4.309608      6.248167  
1 1 1 4   -17 14 o 81.779  3.4993 67.066  5.6126  60.928  7.1457  76.951  9.0683  77.145  4.6314 86.413  5.2471 -9.268082      6.998660  
1 1 1 4   -17 15 o 30.150  1.3828 9.1375  0.8321  9.9477  1.1916  8.3664  1.1626  31.460  1.8939 28.841  2.0155 2.618311       2.765680  
1 1 1 4   -17 16 o 18.490  1.3120 3.3705  0.4449  5.6136  0.6923  1.7927  0.5806  23.647  1.4638 13.332  2.1776 10.31527       2.623906  
1 1 1 4   -17 17 o 32.889  1.4602 10.802  0.9549  12.150  1.4474  9.7621  1.2707  34.683  2.0866 31.095  2.0432 3.588379       2.920368  
1 1 1 4   -17 18 o 25.655  1.1992 6.5561  0.6114  7.6330  0.9213  5.7088  0.8173  27.517  1.6741 23.792  1.7175 3.724791       2.398444  
1 1 1 4   -17 19 o 17.829  1.0771 3.3138  0.3698  3.7540  0.4843  2.6987  0.5725  19.321  1.2533 16.338  1.7520 2.982803       2.154181  
1 1 1 4   -17 20 o 11.421  1.3535 1.6376  0.2506  1.9952  0.2999  0.8092  0.4565  14.088  1.0643 8.7539  2.4890 5.334536       2.706994  
1 1 1 4   -17 21 o 6.7249  1.3021 0.5446  0.1723  0.6357  0.1874  0.0475  0.4376  7.9435  1.1797 5.5063  2.3218 2.437212       2.604272  
1 1 1 4   -17 22 o 23.276  1.1258 5.5336  0.5215  5.8798  0.7188  5.1489  0.7577  24.072  1.4931 22.481  1.6853 1.590553       2.251583  
1 1 1 4   -17 23 o 11.803  0.8771 1.3846  0.2006  1.9427  0.3055  0.9619  0.2659  13.871  1.1013 9.7353  1.3654 4.135680       1.754232  
1 1 1 4   -17 24 o 8.5661  1.0528 0.8160  0.1991  1.7112  0.2850  -0.0385 0.2784  13.006  1.0955 4.1261  1.7981 8.879859       2.105511  
1 1 1 4   -17 25 o 2.7009  1.2985 -0.2944 0.2048  -0.2944 0.2048  ?       ?       2.7009  1.2985 ?       ?      ?              ?         
1 1 1 4   -17 26 o 16.821  1.1847 2.8931  0.3986  2.8931  0.3986  ?       ?       16.821  1.1847 ?       ?      ?              ?         
1 1 1 4   -17 27 o 2.5873  1.2498 -0.2954 0.1954  -0.2954 0.1954  ?       ?       2.5873  1.2498 ?       ?      ?              ?         
1 1 1 4   -17 28 o 6.4580  1.0218 0.5049  0.1819  0.9197  0.2231  -0.3172 0.3140  9.4031  1.1862 3.5129  1.6642 5.890218       2.043645  
1 1 1 4   -17 29 o 5.9559  2.1731 0.0000  0.0000  ?       ?       0.3706  0.3368  ?       ?      5.9559  2.1731 ?              ?         
1 1 1 4   -17 30 o 7.1800  1.3905 0.6845  0.2221  0.8294  0.2509  0.1614  0.4769  8.7970  1.4261 5.5631  2.3874 3.233902       2.780925  
1 1 1 4   -17 31 o 7.3958  1.6284 0.6232  0.2344  0.6232  0.2344  ?       ?       7.3958  1.6284 ?       ?      ?              ?         
1 1 1 4   -17 32 o 4.8397  1.3203 0.2015  0.2073  0.3785  0.2281  -0.6408 0.4976  5.7051  1.7948 3.9744  1.9368 1.730719       2.640569  
1 1 1 4   -16 0  o 107.802 3.1978 117.312 6.8944  116.972 9.7202  117.656 9.7804  107.646 4.5149 107.957 4.5298 -0.3110733     6.395525  
1 1 1 4   -16 1  o 72.417  2.1450 52.594  3.1039  54.094  4.5070  51.240  4.2808  73.394  3.0704 71.440  2.9961 1.954857       4.289979  
1 1 1 4   -16 2  o 85.382  3.5949 73.315  6.1132  78.000  9.1651  69.561  8.2050  87.800  5.2193 82.964  4.9449 4.835838       7.189829  
1 1 1 4   -16 3  o 55.852  2.3594 31.308  2.6321  30.682  3.6160  32.013  3.8387  55.264  3.2716 56.440  3.4007 -1.175705      4.718892  
1 1 1 4   -16 4  o 42.632  1.8366 18.222  1.5655  18.847  2.2340  17.620  2.1945  43.350  2.5767 41.914  2.6178 1.436024       3.673183  
1 1 1 4   -16 5  o 46.564  1.7461 21.071  1.4572  20.283  1.7005  23.252  2.8270  45.000  1.8894 48.127  2.9370 -3.126686      3.492229  
1 1 1 4   -16 6  o 57.263  1.6973 32.879  1.9438  32.976  2.7507  32.782  2.7473  57.348  2.3982 57.179  2.4024 0.1693306      3.394560  
1 1 1 4   -16 7  o 144.249 4.3121 211.272 12.413  220.513 18.304  203.403 16.890  147.109 6.2211 141.389 5.9729 5.719864       8.624226  
1 1 1 4   -16 8  o 46.961  1.3986 22.073  1.3127  22.771  1.8992  21.435  1.8166  47.671  1.9920 46.252  1.9638 1.418381       2.797224  
1 1 1 4   -16 9  o 77.585  2.2959 60.340  3.5536  63.191  5.2555  57.937  4.8234  79.259  3.3154 75.910  3.1770 3.348206       4.591879  
1 1 1 4   -16 10 o 62.948  1.8665 39.225  2.3249  43.530  3.6209  36.206  3.0326  65.835  2.7500 60.061  2.5246 5.773266       3.733097  
1 1 1 4   -16 11 o 88.004  2.6064 78.077  4.5875  78.300  6.5007  77.856  6.4748  88.129  3.6882 87.879  3.6839 0.2498398      5.212836  
1 1 1 4   -16 13 o 82.649  2.4496 68.845  4.0470  70.348  5.8411  67.458  5.6125  83.509  3.4973 81.789  3.4310 1.720192       4.899272  
1 1 1 4   -16 14 o 53.109  1.5750 28.275  1.6705  29.360  2.4426  27.322  2.2897  54.060  2.2592 52.157  2.1951 1.903740       3.149951  
1 1 1 4   -16 15 o 12.962  0.7824 0.0000  0.0000  ?       ?       1.6811  0.2028  ?       ?      12.962  0.7824 ?              ?         
1 1 1 4   -16 16 o 77.579  2.3220 60.804  3.5911  64.421  5.3452  57.828  4.8483  79.648  3.3556 75.511  3.2104 4.137062       4.643947  
1 1 1 4   -16 17 o 12.264  0.7095 1.5054  0.1740  1.5054  0.1740  ?       ?       12.264  0.7095 ?       ?      ?              ?         
1 1 1 4   -16 18 o 41.053  1.2487 16.440  1.0029  19.587  1.6393  14.557  1.2679  44.077  1.8596 38.028  1.6671 6.048737       2.497439  
1 1 1 4   -16 19 o 25.641  0.8049 6.5771  0.4121  7.0367  0.6041  6.1773  0.5634  26.476  1.1409 24.807  1.1357 1.669058       1.609797  
1 1 1 4   -16 20 o 33.851  1.0342 11.534  0.6996  11.999  1.0143  11.112  0.9662  34.499  1.4701 33.202  1.4550 1.297180       2.068374  
1 1 1 4   -16 21 o 17.644  0.9946 0.0000  0.0000  ?       ?       3.1279  0.3510  ?       ?      17.644  0.9946 ?              ?         
1 1 1 4   -16 22 o 9.0210  1.3243 0.0000  0.0000  ?       ?       0.8226  0.2389  ?       ?      9.0210  1.3243 ?              ?         
1 1 1 4   -16 23 o 4.1643  1.1333 -0.0206 0.1389  -0.1659 0.1665  0.3124  0.2520  2.6628  1.2473 5.6658  1.8925 -3.002984      2.266568  
1 1 1 4   -16 24 o 22.155  0.7829 4.9597  0.3461  4.9915  0.4740  4.9233  0.5064  22.239  1.0657 22.070  1.1472 0.1685009      1.565827  
1 1 1 4   -16 25 o 7.5349  0.9096 0.7160  0.1773  1.4156  0.2268  -0.3842 0.2844  11.842  0.9576 3.2281  1.5467 8.613616       1.819142  
1 1 1 4   -16 28 o 8.6934  1.8029 0.0000  0.0000  ?       ?       0.8429  0.3029  ?       ?      8.6934  1.8029 ?              ?         
1 1 1 4   -16 29 o 9.0563  1.1864 0.8510  0.2149  0.8510  0.2149  ?       ?       9.0563  1.1864 ?       ?      ?              ?         
1 1 1 4   -15 0  o 44.531  1.9182 0.0000  0.0000  ?       ?       19.857  1.7084  ?       ?      44.531  1.9182 ?              ?         
1 1 1 4   -15 1  o 53.229  1.5909 28.026  1.6786  31.019  2.5925  25.866  2.2027  55.642  2.3296 50.816  2.1673 4.825397       3.181888  
1 1 1 4   -15 2  o 77.817  2.3054 60.574  3.5786  63.493  5.2977  58.124  4.8532  79.529  3.3306 76.105  3.1885 3.424347       4.610824  
1 1 1 4   -15 3  o 64.751  1.9253 41.898  2.4875  43.986  3.6724  40.128  3.3814  66.233  2.7723 63.269  2.6723 2.964939       3.850527  
1 1 1 4   -15 4  o 89.719  2.6522 80.729  4.7518  83.734  6.9576  78.102  6.5053  91.273  3.8114 88.165  3.6893 3.108528       5.304461  
1 1 1 4   -15 5  o 161.766 4.8248 265.975 15.606  269.748 22.380  262.405 21.772  162.863 6.8708 160.668 6.7756 2.195114       9.649675  
1 1 1 4   -15 6  o 123.334 3.6660 153.516 9.0384  157.067 13.032  150.224 12.546  124.697 5.2255 121.970 5.1431 2.727760       7.331946  
1 1 1 4   -15 7  o 85.995  2.5529 74.236  4.3859  76.103  6.3824  72.566  6.0372  87.011  3.6676 84.978  3.5522 2.032166       5.105854  
1 1 1 4   -15 8  o 15.785  0.8138 2.4924  0.2569  2.4924  0.2569  ?       ?       15.785  0.8138 ?       ?      ?              ?         
1 1 1 4   -15 9  o 31.374  1.3293 9.8516  0.8341  9.8516  0.8341  ?       ?       31.374  1.3293 ?       ?      ?              ?         
1 1 1 4   -15 10 o 46.097  1.3696 21.130  1.2559  22.790  1.8995  19.841  1.6740  47.691  1.9915 44.503  1.8808 3.187778       2.739189  
1 1 1 4   -15 11 o 78.636  2.3650 62.196  3.7190  63.175  5.3086  61.252  5.2116  79.243  3.3496 78.029  3.3395 1.214020       4.729922  
1 1 1 4   -15 12 o 65.296  1.9437 42.639  2.5308  45.190  3.7590  40.524  3.4228  67.068  2.8024 63.523  2.6942 3.545673       3.887397  
1 1 1 4   -15 13 o 27.860  0.8690 7.7629  0.4827  7.6980  0.6562  7.8394  0.7127  27.734  1.1830 27.986  1.2733 -0.2517815     1.737996  
1 1 1 4   -15 14 o 62.062  2.2608 38.319  2.6027  37.567  3.1266  40.017  4.6971  61.158  2.5561 62.966  3.7299 -1.808178      4.521676  
1 1 1 4   -15 15 o 30.458  1.1267 8.8935  0.6140  8.4328  0.7137  10.206  1.2045  29.020  1.2298 31.896  1.8882 -2.876289      2.253364  
1 1 1 4   -15 16 o 33.514  1.2328 10.973  0.7538  10.571  0.8905  11.989  1.4159  32.481  1.3709 34.547  2.0492 -2.066250      2.465501  
1 1 1 4   -15 17 o 14.298  0.6180 2.0450  0.1734  2.6151  0.2540  1.5474  0.2373  16.164  0.7856 12.431  0.9543 3.732830       1.236075  
1 1 1 4   -15 18 o 44.326  1.6172 20.044  1.3820  20.649  1.7519  19.048  2.2485  45.282  1.9344 43.371  2.5922 1.910942       3.234418  
1 1 1 4   -15 19 o 32.968  1.2254 10.746  0.7420  10.445  0.8826  11.472  1.3699  32.242  1.3687 33.694  2.0329 -1.452042      2.450754  
1 1 1 4   -15 20 f 13.484  0.8364 1.8223  0.2256  1.8223  0.2256  ?       ?       13.484  0.8364 ?       ?      ?              ?         
1 1 1 4   -15 21 o 30.825  0.9612 9.4715  0.5888  10.505  0.8969  8.6891  0.7805  32.281  1.3892 29.369  1.3288 2.911921       1.922358  
1 1 1 4   -15 22 o 15.310  0.6836 2.3668  0.2072  2.4492  0.2770  2.2622  0.3122  15.619  0.8868 15.000  1.0407 0.6193352      1.367269  
1 1 1 4   -15 23 o 10.770  0.9044 1.1661  0.1948  1.1661  0.1948  ?       ?       10.770  0.9044 ?       ?      ?              ?         
1 1 1 4   -15 24 o 8.3271  1.0707 0.8681  0.1627  1.2338  0.2082  0.2952  0.2606  11.069  0.9407 5.5855  1.9237 5.483118       2.141362  
1 1 1 4   -15 25 o 10.359  0.9708 1.0828  0.2011  1.0828  0.2011  ?       ?       10.359  0.9708 ?       ?      ?              ?         
1 1 1 4   -15 26 o 8.6316  1.1733 0.7580  0.2025  0.7580  0.2025  ?       ?       8.6316  1.1733 ?       ?      ?              ?         
1 1 1 4   -15 27 o 11.429  0.8861 1.4046  0.1889  1.5652  0.2377  1.1289  0.3114  12.419  0.9569 10.439  1.4917 1.980365       1.772212  
1 1 1 4   -15 28 o 5.6711  1.5540 0.3500  0.1814  0.3500  0.1814  ?       ?       5.6711  1.5540 ?       ?      ?              ?         
1 1 1 4   -15 29 o 3.9420  1.3110 -0.1693 0.1718  -0.1947 0.1848  -0.0063 0.4679  2.7183  1.2829 5.1658  2.2866 -2.447577      2.621912  
1 1 1 4   -15 30 o 9.4868  1.9563 1.2498  0.4152  0.7925  0.7162  1.4813  0.5096  7.9385  3.1079 11.035  2.3768 -3.096625      3.912565  
1 1 1 4   -15 31 o 12.786  1.9196 1.8043  0.4698  3.3804  0.8616  1.1376  0.5604  16.393  2.6281 9.1796  2.7987 7.213549       3.839216  
1 1 1 4   -15 32 o 5.8795  2.5614 0.0000  0.0000  ?       ?       0.2622  0.5646  ?       ?      5.8795  2.5614 ?              ?         
1 1 1 4   -14 0  o 150.811 4.4719 229.084 13.456  239.618 19.880  220.177 18.280  153.969 6.4557 147.654 6.1900 6.314667       8.943871  
1 1 1 4   -14 1  o 84.353  2.4920 70.819  4.1781  76.223  6.3476  66.688  5.5500  87.162  3.6413 81.545  3.4030 5.616745       4.983921  
1 1 1 4   -14 2  o 162.424 4.8242 266.735 15.667  270.899 22.477  262.801 21.850  163.644 6.8676 161.204 6.7771 2.440475       9.648454  
1 1 1 4   -14 3  o 14.512  0.9559 2.1063  0.2774  2.1063  0.2774  ?       ?       14.512  0.9559 ?       ?      ?              ?         
1 1 1 4   -14 4  f 112.991 4.7399 128.712 10.685  134.572 15.789  123.761 14.514  115.329 6.8451 110.653 6.5584 4.676811       9.479847  
1 1 1 4   -14 5  o 129.175 5.4417 169.283 14.048  165.552 19.419  173.378 20.347  127.707 7.6031 130.643 7.7873 -2.935921      10.88342  
1 1 1 4   -14 6  o 67.445  2.8143 45.689  3.7961  45.414  5.3369  45.971  5.4006  67.241  3.9685 67.650  3.9916 -0.4091187     5.628651  
1 1 1 4   -14 7  o 72.129  3.0124 52.323  4.3456  52.433  6.1687  52.215  6.1227  72.203  4.2718 72.055  4.2486 0.1479187      6.024851  
1 1 1 4   -14 8  o 101.721 3.0061 103.587 6.0904  109.867 9.1266  98.546  8.1776  104.468 4.3681 98.974  4.1312 5.494110       6.012287  
1 1 1 4   -14 9  o 51.804  1.5396 26.520  1.5796  29.442  2.4505  24.442  2.0661  54.209  2.2602 49.398  2.0913 4.810635       3.079285  
1 1 1 4   -14 10 o 58.817  1.7378 34.642  2.0424  35.595  2.9639  33.780  2.8185  59.585  2.4871 58.049  2.4277 1.535572       3.475538  
1 1 1 4   -14 11 o 103.531 3.0682 107.886 6.3412  112.317 9.3182  104.064 8.6541  105.490 4.4166 101.573 4.2601 3.916771       6.136350  
1 1 1 4   -14 12 o 74.061  2.1920 55.121  3.2466  55.674  4.6268  54.584  4.5568  74.426  3.1083 73.696  3.0916 0.7301407      4.384033  
1 1 1 4   -14 13 o 37.067  1.1098 13.728  0.8216  14.356  1.2014  13.176  1.1260  37.861  1.5866 36.273  1.5521 1.588413       2.219543  
1 1 1 4   -14 14 f 17.400  0.5896 3.0298  0.2043  3.0394  0.2765  3.0183  0.3031  17.431  0.7931 17.369  0.8725 0.6133080E-01  1.179108  
1 1 1 4   -14 15 o 45.461  1.3593 20.361  1.2211  23.016  1.9157  18.543  1.5848  47.910  1.9993 43.013  1.8423 4.897358       2.718655  
1 1 1 4   -14 16 o 55.012  1.6292 30.220  1.7841  32.323  2.6852  28.557  2.3873  56.708  2.3676 53.317  2.2388 3.391243       3.258454  
1 1 1 4   -14 17 o 55.490  1.6524 30.529  1.8126  28.214  2.3576  33.876  2.8346  52.971  2.2254 58.009  2.4432 -5.038818      3.304792  
1 1 1 4   -14 18 o 27.163  0.8433 7.3503  0.4566  7.9663  0.6801  6.8448  0.6161  28.192  1.2061 26.133  1.1788 2.058348       1.686502  
1 1 1 4   -14 19 o 14.177  0.9561 0.0000  0.0000  ?       ?       2.0136  0.2711  ?       ?      14.177  0.9561 ?              ?         
1 1 1 4   -14 20 o 4.5303  1.7178 0.0000  0.0000  ?       ?       0.1466  0.2143  ?       ?      4.5303  1.7178 ?              ?         
1 1 1 4   -14 21 o 23.685  1.0796 5.6335  0.5114  5.6335  0.5114  ?       ?       23.685  1.0796 ?       ?      ?              ?         
1 1 1 4   -14 22 o 18.307  0.9277 3.3652  0.3397  3.3652  0.3397  ?       ?       18.307  0.9277 ?       ?      ?              ?         
1 1 1 4   -14 23 o 20.092  0.9862 4.0609  0.3963  4.0609  0.3963  ?       ?       20.092  0.9862 ?       ?      ?              ?         
1 1 1 4   -14 24 o 21.561  1.0834 4.6878  0.4672  4.6878  0.4672  ?       ?       21.561  1.0834 ?       ?      ?              ?         
1 1 1 4   -14 25 o 8.6113  1.0421 0.7484  0.1795  0.7484  0.1795  ?       ?       8.6113  1.0421 ?       ?      ?              ?         
1 1 1 4   -14 27 o 3.1496  1.5244 0.0000  0.0000  ?       ?       -0.4619 0.2963  ?       ?      3.1496  1.5244 ?              ?         
1 1 1 4   -14 28 o 6.6991  2.0566 0.0000  0.0000  ?       ?       0.4897  0.3019  ?       ?      6.6991  2.0566 ?              ?         
1 1 1 4   -14 29 o 6.4410  2.0945 0.0000  0.0000  ?       ?       0.4663  0.3086  ?       ?      6.4410  2.0945 ?              ?         
1 1 1 4   -14 30 o 5.0093  1.5375 0.2725  0.1688  0.2725  0.1688  ?       ?       5.0093  1.5375 ?       ?      ?              ?         
1 1 1 4   -14 31 o 7.4556  1.3445 0.6067  0.1932  0.6067  0.1932  ?       ?       7.4556  1.3445 ?       ?      ?              ?         
1 1 1 4   -14 32 o 3.7896  1.1769 0.0107  0.1629  0.0738  0.1889  -0.1719 0.3214  3.7551  1.5509 3.8241  1.7705 -0.6894326E-01 2.353745  
1 1 1 4   -13 0  o 89.151  3.7267 78.709  6.5651  87.536  10.287  72.643  8.5277  93.282  5.5137 85.020  5.0151 8.261398       7.453312  
1 1 1 4   -13 1  f 176.662 7.4865 318.356 26.430  326.264 38.314  311.177 36.507  178.707 10.720 174.617 10.453 4.090073       14.97295  
1 1 1 4   -13 2  o 108.748 3.2193 118.176 6.9787  125.131 10.393  112.465 9.4178  111.639 4.6547 105.856 4.4484 5.782425       6.438512  
1 1 1 4   -13 3  o 95.324  2.8110 90.870  5.3472  94.955  7.8864  87.394  7.2747  97.296  4.0528 93.353  3.8964 3.943413       5.621974  
1 1 1 4   -13 4  o 118.660 3.4996 141.130 8.2899  146.831 12.180  136.210 11.315  120.877 5.0383 116.443 4.8585 4.434090       6.999273  
1 1 1 4   -13 5  o 11.382  0.9570 1.2959  0.2179  1.2959  0.2179  ?       ?       11.382  0.9570 ?       ?      ?              ?         
1 1 1 4   -13 6  o 151.022 4.4683 230.030 13.493  233.238 19.345  226.991 18.829  152.038 6.3619 150.006 6.2762 2.031967       8.936646  
1 1 1 4   -13 7  o 59.107  1.7560 34.890  2.0720  36.560  3.0452  33.451  2.8275  60.419  2.5201 57.796  2.4461 2.623474       3.511984  
1 1 1 4   -13 8  o 155.886 4.6241 245.716 14.416  246.994 20.489  244.462 20.288  156.283 6.5550 155.488 6.5239 0.7949066      9.248176  
1 1 1 4   -13 9  o 110.003 3.2542 121.501 7.1462  126.546 10.501  117.149 9.7530  112.112 4.6832 107.894 4.5197 4.217850       6.508451  
1 1 1 4   -13 10 o 21.394  0.6882 4.5762  0.2943  4.8164  0.4209  4.3467  0.4115  21.943  0.9591 20.845  0.9871 1.097687       1.376317  
1 1 1 4   -13 11 o 129.037 3.8309 168.201 9.8754  173.256 14.383  163.693 13.583  130.846 5.4961 127.227 5.3381 3.619568       7.661792  
1 1 1 4   -13 12 o 59.315  1.7511 35.057  2.0672  37.498  3.1150  33.135  2.7634  61.144  2.5473 57.486  2.4036 3.658039       3.502247  
1 1 1 4   -13 13 o 71.221  2.1161 50.666  3.0009  54.026  4.5065  47.988  4.0225  73.322  3.0731 69.121  2.9098 4.200783       4.232119  
1 1 1 4   -13 14 o 65.684  1.9488 43.166  2.5532  45.568  3.7830  41.157  3.4602  67.350  2.8085 64.018  2.7025 3.332375       3.897569  
1 1 1 4   -13 15 o 25.356  1.0831 6.4337  0.5493  6.4337  0.5493  ?       ?       25.356  1.0831 ?       ?      ?              ?         
1 1 1 4   -13 16 o 32.664  0.9814 10.661  0.6403  11.137  0.9350  10.241  0.8787  33.348  1.4019 31.980  1.3738 1.368332       1.962805  
1 1 1 4   -13 17 o 18.382  0.6433 3.0064  0.2220  4.6337  0.4091  2.3268  0.2644  21.517  0.9506 15.248  0.8668 6.268132       1.286522  
1 1 1 4   -13 18 o 25.376  1.1458 0.0000  0.0000  ?       ?       6.4500  0.5815  ?       ?      25.376  1.1458 ?              ?         
1 1 1 4   -13 19 o 36.021  1.0984 12.640  0.7753  15.000  1.2601  11.202  0.9835  38.638  1.6306 33.404  1.4722 5.233486       2.196872  
1 1 1 4   -13 20 o 5.4718  1.2091 0.3124  0.1288  0.3124  0.1288  ?       ?       5.4718  1.2091 ?       ?      ?              ?         
1 1 1 4   -13 21 o 8.7159  0.7698 0.7357  0.1232  0.6980  0.1457  0.8299  0.2304  8.3447  0.8732 9.0871  1.2680 -0.7423859     1.539531  
1 1 1 4   -13 22 o 18.470  0.9514 3.4245  0.3514  3.4245  0.3514  ?       ?       18.470  0.9514 ?       ?      ?              ?         
1 1 1 4   -13 23 o 22.378  0.7763 4.9618  0.3445  5.6692  0.5307  4.4463  0.4530  23.733  1.1180 21.023  1.0774 2.710325       1.552651  
1 1 1 4   -13 24 o 9.0902  0.8862 0.8306  0.1611  0.8306  0.1611  ?       ?       9.0902  0.8862 ?       ?      ?              ?         
1 1 1 4   -13 25 o 12.936  1.1809 0.0000  0.0000  ?       ?       1.6919  0.3055  ?       ?      12.936  1.1809 ?              ?         
1 1 1 4   -13 26 o 6.6867  1.0919 0.4524  0.1460  0.4524  0.1460  ?       ?       6.6867  1.0919 ?       ?      ?              ?         
1 1 1 4   -13 27 o 3.8675  1.1536 0.0328  0.1268  0.0202  0.1422  0.0813  0.2795  3.1724  1.3300 4.5626  1.8854 -1.390190      2.307282  
1 1 1 4   -13 28 o 5.3354  1.3863 0.3045  0.1492  0.3045  0.1492  ?       ?       5.3354  1.3863 ?       ?      ?              ?         
1 1 1 4   -13 31 o 5.1081  1.5087 0.2876  0.1646  0.2876  0.1646  ?       ?       5.1081  1.5087 ?       ?      ?              ?         
1 1 1 4   -12 0  o 156.487 4.6179 245.952 14.439  252.967 20.988  239.650 19.894  158.591 6.6170 154.383 6.4432 4.207779       9.235807  
1 1 1 4   -12 1  o 301.929 9.0394 929.355 54.528  956.828 79.333  904.754 75.072  306.067 12.960 297.791 12.605 8.276428       18.07887  
1 1 1 4   -12 2  o 194.346 5.7498 380.280 22.322  392.097 32.543  369.781 30.676  197.169 8.2527 191.523 8.0085 5.645508       11.49970  
1 1 1 4   -12 3  o 49.088  1.4631 23.908  1.4272  22.434  1.8938  25.846  2.1715  47.352  1.9997 50.824  2.1363 -3.471897      2.926153  
1 1 1 4   -12 4  o 197.042 5.8330 391.557 22.976  399.195 33.121  384.472 31.898  198.876 8.3271 195.208 8.1703 3.668259       11.66598  
1 1 1 4   -12 5  o 20.870  0.7134 4.3164  0.2955  4.0539  0.3902  4.6694  0.4526  20.133  0.9690 21.607  1.0473 -1.474117      1.426783  
1 1 1 4   -12 6  o 121.764 3.6029 148.656 8.7645  153.742 12.765  144.119 12.055  123.725 5.1585 119.803 5.0313 3.922256       7.205864  
1 1 1 4   -12 7  o 120.883 3.5638 146.799 8.6150  148.279 12.302  145.376 12.068  121.478 5.0635 120.288 5.0164 1.189415       7.127601  
1 1 1 4   -12 8  o 169.153 5.0682 289.095 17.139  297.479 24.672  281.274 23.827  171.515 7.1924 166.791 7.1427 4.724289       10.13647  
1 1 1 4   -12 9  o 38.431  1.1529 14.592  0.8786  16.208  1.3541  13.416  1.1548  40.245  1.6823 36.617  1.5768 3.627754       2.305741  
1 1 1 4   -12 10 o 70.575  2.0902 49.083  2.9129  55.179  4.5819  44.947  3.7737  74.182  3.0883 66.967  2.8176 7.214821       4.180480  
1 1 1 4   -12 11 f 24.802  0.7696 5.9168  0.3723  7.2535  0.6154  5.1447  0.4677  26.926  1.1427 22.678  1.0311 4.248373       1.539101  
1 1 1 4   -12 12 o 60.299  2.5176 36.450  3.0362  36.450  3.0362  ?       ?       60.299  2.5176 ?       ?      ?              ?         
1 1 1 4   -12 13 o 215.432 6.5842 482.756 28.359  491.392 40.772  474.662 39.470  217.232 9.3844 213.633 9.2379 3.598709       13.16838  
1 1 1 4   -12 14 o 116.199 3.4562 136.209 8.0079  143.322 11.895  130.312 10.830  118.929 5.0008 113.469 4.7721 5.459702       6.912349  
1 1 1 4   -12 15 o 42.175  1.2607 17.469  1.0484  19.906  1.6600  15.851  1.3523  44.570  1.8622 39.780  1.6997 4.790371       2.521305  
1 1 1 4   -12 16 o 92.856  2.7710 86.920  5.1410  85.131  7.0866  88.907  7.4696  91.862  3.8572 93.850  3.9795 -1.988708      5.542081  
1 1 1 4   -12 17 o 28.897  0.8965 8.3460  0.5177  8.8039  0.7509  7.9314  0.7146  29.651  1.2663 28.144  1.2695 1.507652       1.793077  
1 1 1 4   -12 18 o 21.921  0.9814 4.8102  0.4303  4.8102  0.4303  ?       ?       21.921  0.9814 ?       ?      ?              ?         
1 1 1 4   -12 19 o 32.995  1.4127 10.921  0.9322  10.921  0.9322  ?       ?       32.995  1.4127 ?       ?      ?              ?         
1 1 1 4   -12 21 o 4.7983  0.8739 -0.0294 0.1019  -0.2076 0.1152  0.6125  0.2186  1.9205  0.9352 7.6761  1.4765 -5.755636      1.747747  
1 1 1 4   -12 22 o 20.307  0.7148 4.1154  0.2893  4.4403  0.4315  3.8502  0.3900  21.030  1.0260 19.585  0.9956 1.444977       1.429638  
1 1 1 4   -12 23 o 18.056  0.7152 3.2741  0.2582  3.1781  0.3601  3.3755  0.3704  17.783  1.0125 18.328  1.0104 -0.5442123     1.430362  
1 1 1 4   -12 24 o 19.048  1.0338 0.0000  0.0000  ?       ?       3.6534  0.3938  ?       ?      19.048  1.0338 ?              ?         
1 1 1 4   -12 25 o 16.305  0.9717 2.6786  0.3169  2.6786  0.3169  ?       ?       16.305  0.9717 ?       ?      ?              ?         
1 1 1 4   -12 26 o 14.063  0.7161 1.9544  0.1955  1.8292  0.2452  2.1733  0.3241  13.471  0.9100 14.655  1.1058 -1.184292      1.432103  
1 1 1 4   -12 27 o 2.1768  1.0269 -0.1348 0.1181  -0.1348 0.1181  ?       ?       2.1768  1.0269 ?       ?      ?              ?         
1 1 1 4   -12 28 o 5.4487  1.3360 0.3173  0.1447  0.3173  0.1447  ?       ?       5.4487  1.3360 ?       ?      ?              ?         
1 1 1 4   -12 29 o 2.9897  1.2822 0.0012  0.1374  0.0012  0.1374  ?       ?       2.9897  1.2822 ?       ?      ?              ?         
1 1 1 4   -12 30 o 8.5649  1.8042 0.0000  0.0000  ?       ?       0.8217  0.2994  ?       ?      8.5649  1.8042 ?              ?         
1 1 1 4   -12 31 o 8.0412  1.0425 0.6702  0.1677  0.6702  0.1677  ?       ?       8.0412  1.0425 ?       ?      ?              ?         
1 1 1 4   -12 32 o 10.613  1.0757 0.6093  0.1618  0.3447  0.1718  2.6834  0.4808  5.5361  1.5099 15.689  1.5324 -10.15315      2.151322  
1 1 1 4   -11 1  o 77.431  2.2815 59.853  3.5258  62.412  5.1937  57.666  4.8017  78.961  3.2888 75.902  3.1631 3.058624       4.563050  
1 1 1 4   -11 2  o 292.193 8.6937 865.866 50.798  874.309 72.561  857.751 71.138  293.568 12.358 290.817 12.231 2.750336       17.38746  
1 1 1 4   -11 3  o 206.003 6.0925 427.205 25.091  435.352 36.139  419.624 34.862  207.885 8.6921 204.122 8.5395 3.763657       12.18509  
1 1 1 4   -11 4  o 145.650 4.3575 209.603 12.533  233.735 19.695  193.180 16.247  152.556 6.4550 138.744 5.8552 13.81232       8.714923  
1 1 1 4   -11 5  o 58.619  1.7305 34.352  2.0273  35.205  2.9343  33.573  2.8042  59.314  2.4736 57.924  2.4206 1.390125       3.460907  
1 1 1 4   -11 6  o 165.331 6.0252 272.642 18.479  284.069 33.320  267.566 22.207  167.544 9.9437 163.118 6.8071 4.426361       12.05048  
1 1 1 4   -11 7  o 144.932 4.2729 210.917 12.377  215.958 17.915  206.313 17.119  146.580 6.1110 143.285 5.9737 3.294388       8.545722  
1 1 1 4   -11 8  o 88.636  2.6514 78.736  4.6998  80.116  6.6834  77.386  6.6103  89.404  3.7377 87.867  3.7615 1.537537       5.302823  
1 1 1 4   -11 9  o 81.413  2.4087 65.946  3.9012  71.069  5.8971  61.960  5.2022  84.198  3.5019 78.627  3.3082 5.570396       4.817397  
1 1 1 4   -11 10 o 105.185 3.1057 110.806 6.5183  115.919 9.6231  106.470 8.8607  107.411 4.4796 102.959 4.3030 4.451698       6.211482  
1 1 1 4   -11 11 o 96.788  2.8692 93.625  5.5322  99.460  8.2797  88.920  7.4356  99.487  4.1612 94.090  3.9513 5.396591       5.738332  
1 1 1 4   -11 12 o 112.584 3.3307 127.695 7.4969  129.704 10.776  125.811 10.436  113.434 4.7500 111.734 4.6702 1.700264       6.661355  
1 1 1 4   -11 13 o 90.589  2.6815 82.221  4.8439  86.601  7.1918  78.584  6.5534  92.776  3.8759 88.401  3.7066 4.375420       5.362961  
1 1 1 4   -11 14 o 88.335  2.6091 78.418  4.6034  81.059  6.7225  76.086  6.3167  89.724  3.7462 86.946  3.6326 2.778183       5.218196  
1 1 1 4   -11 15 f 63.830  1.8984 40.740  2.4169  43.103  3.5827  38.766  3.2741  65.517  2.7342 62.143  2.6343 3.373840       3.796726  
1 1 1 4   -11 16 o 35.196  1.0657 12.251  0.7442  13.613  1.1439  11.251  0.9800  36.870  1.5512 33.522  1.4617 3.348469       2.131421  
1 1 1 4   -11 17 o 35.493  1.0693 12.616  0.7589  12.515  1.0602  12.721  1.0868  35.348  1.4996 35.638  1.5247 -0.2897491     2.138597  
1 1 1 4   -11 18 o 51.927  1.5422 26.986  1.5971  28.410  2.3691  25.800  2.1623  53.173  2.2277 50.681  2.1333 2.491924       3.084427  
1 1 1 4   -11 19 o 31.823  0.9746 9.8998  0.6093  11.490  0.9799  8.8974  0.7780  33.851  1.4473 29.796  1.3056 4.055199       1.949175  
1 1 1 4   -11 20 o 17.928  0.9290 3.2192  0.3331  3.2192  0.3331  ?       ?       17.928  0.9290 ?       ?      ?              ?         
1 1 1 4   -11 21 o 10.183  0.7682 1.0385  0.1565  1.0385  0.1565  ?       ?       10.183  0.7682 ?       ?      ?              ?         
1 1 1 4   -11 22 o 20.825  0.7263 4.3151  0.3010  4.7383  0.4541  3.9833  0.4021  21.726  1.0450 19.923  1.0090 1.803503       1.452640  
1 1 1 4   -11 24 o 10.135  1.2255 0.0000  0.0000  ?       ?       1.0367  0.2484  ?       ?      10.135  1.2255 ?              ?         
1 1 1 4   -11 25 o 21.702  1.1025 0.0000  0.0000  ?       ?       4.7528  0.4786  ?       ?      21.702  1.1025 ?              ?         
1 1 1 4   -11 26 o 4.3070  0.9725 0.1989  0.1070  0.2889  0.1184  -0.1993 0.2491  5.2405  1.1608 3.3735  1.5607 1.866924       1.945054  
1 1 1 4   -11 27 o 3.4270  1.2684 0.0944  0.1152  0.0944  0.1152  ?       ?       3.4270  1.2684 ?       ?      ?              ?         
1 1 1 4   -11 28 o 8.0212  0.8680 0.2511  0.1154  0.0211  0.1239  1.7458  0.3159  2.9832  1.2455 13.059  1.2094 -10.07601      1.736067  
1 1 1 4   -11 29 o 12.577  0.9552 1.7603  0.2188  2.0000  0.2725  1.3255  0.3670  13.988  0.9742 11.166  1.6434 2.821607       1.910392  
1 1 1 4   -11 30 o 3.4172  1.6531 0.0000  0.0000  ?       ?       -0.4915 0.3468  ?       ?      3.4172  1.6531 ?              ?         
1 1 1 4   -11 31 o 3.9693  0.9674 0.1611  0.1057  0.2474  0.1156  -0.2790 0.2611  4.7675  1.2102 3.1711  1.5095 1.596357       1.934751  
1 1 1 4   -10 0  o 129.148 3.8148 167.036 9.8500  163.992 13.712  170.281 14.158  127.935 5.3592 130.362 5.4304 -2.426910      7.629546  
1 1 1 4   -10 1  o 255.021 7.5403 655.216 38.458  657.849 54.618  652.626 54.161  255.525 10.687 254.518 10.640 1.007980       15.08067  
1 1 1 4   -10 2  o 133.704 3.9719 179.140 10.621  178.690 14.979  179.595 15.062  133.536 5.6087 133.873 5.6256 -0.3370056     7.943841  
1 1 1 4   -10 3  o 146.184 4.3037 214.217 12.581  215.875 17.945  212.615 17.644  146.738 6.1146 145.630 6.0578 1.108566       8.607307  
1 1 1 4   -10 4  o 438.793 16.506 1984.65 134.456 2053.27 240.825 1953.57 162.067 441.128 27.297 436.459 18.566 4.668671       33.01218  
1 1 1 4   -10 5  o 83.346  3.4689 69.462  5.7734  72.054  8.4551  67.197  7.9025  84.797  4.9855 81.895  4.8248 2.902412       6.937833  
1 1 1 4   -10 6  o 201.652 11.995 0.0000  0.0000  ?       ?       412.267 48.375  ?       ?      201.652 11.995 ?              ?         
1 1 1 4   -10 7  o 51.299  2.1491 26.117  2.1911  28.310  3.3320  24.446  2.9085  53.178  3.1329 49.419  2.9427 3.759541       4.298163  
1 1 1 4   -10 8  o 85.842  3.0815 74.514  5.0558  76.140  6.3213  71.626  8.4228  87.185  3.6252 84.499  4.9840 2.686737       6.162998  
1 1 1 4   -10 9  o 114.335 4.7594 131.192 10.883  131.192 10.883  ?       ?       114.335 4.7594 ?       ?      ?              ?         
1 1 1 4   -10 10 o 85.326  2.5146 72.758  4.2804  76.141  6.3303  69.908  5.8099  87.143  3.6321 83.509  3.4786 3.633560       5.029240  
1 1 1 4   -10 11 o 25.980  0.7962 6.6634  0.4105  7.4607  0.6307  6.0776  0.5406  27.310  1.1547 24.649  1.0966 2.660629       1.592451  
1 1 1 4   -10 12 o 98.772  2.9144 97.968  5.7532  100.364 8.3262  95.779  7.9587  99.921  4.1664 97.623  4.0763 2.298180       5.828795  
1 1 1 4   -10 13 o 93.573  2.7632 87.887  5.1635  90.950  7.5562  85.204  7.0724  95.091  3.9731 92.055  3.8414 3.035187       5.526462  
1 1 1 4   -10 14 o 20.690  0.8983 4.2821  0.3717  4.2821  0.3717  ?       ?       20.690  0.8983 ?       ?      ?              ?         
1 1 1 4   -10 15 o 80.533  3.4282 65.254  5.5217  65.254  5.5217  ?       ?       80.533  3.4282 ?       ?      ?              ?         
1 1 1 4   -10 16 o 58.348  1.7286 34.120  2.0151  35.135  2.9320  33.211  2.7741  59.167  2.4777 57.530  2.4110 1.636726       3.457167  
1 1 1 4   -10 17 o 66.690  1.9726 44.496  2.6220  42.550  3.5367  46.871  3.9071  65.086  2.7169 68.294  2.8605 -3.208374      3.945170  
1 1 1 4   -10 18 o 51.212  1.5247 25.919  1.5430  28.985  2.4181  23.813  2.0040  53.717  2.2508 48.707  2.0572 5.009289       3.049305  
1 1 1 4   -10 19 o 42.719  1.2786 18.318  1.0925  18.312  1.5427  18.324  1.5472  42.712  1.8059 42.727  1.8106 -0.1440811E-01 2.557291  
1 1 1 4   -10 20 o 10.883  0.7716 1.1856  0.1679  1.1856  0.1679  ?       ?       10.883  0.7716 ?       ?      ?              ?         
1 1 1 4   -10 21 o 53.151  1.9328 29.220  2.0003  31.120  2.6042  26.487  3.1239  55.415  2.3497 50.887  3.0694 4.528637       3.865573  
1 1 1 4   -10 22 o 18.331  0.7962 3.3469  0.2878  4.2115  0.4272  2.6285  0.3894  20.486  1.0425 16.175  1.2036 4.311113       1.592303  
1 1 1 4   -10 23 o 14.509  0.7516 2.1365  0.2133  2.2249  0.2775  2.0089  0.3333  14.887  0.9321 14.130  1.1794 0.7575912      1.503244  
1 1 1 4   -10 24 o 24.462  0.9878 6.0981  0.4774  6.4065  0.6380  5.7056  0.7197  25.195  1.2662 23.729  1.5165 1.465359       1.975643  
1 1 1 4   -10 25 o 7.8309  0.9256 0.5041  0.1079  0.4450  0.1167  0.8512  0.2829  6.6530  0.8773 9.0088  1.6302 -2.355815      1.851254  
1 1 1 4   -10 26 o 6.0069  1.0296 0.3344  0.0991  0.3086  0.1089  0.4587  0.2395  5.4422  1.0376 6.5715  1.7786 -1.129274      2.059137  
1 1 1 4   -10 27 o 17.105  0.7191 2.9329  0.2437  2.7697  0.3197  3.1591  0.3764  16.552  0.9658 17.657  1.0658 -1.104593      1.438280  
1 1 1 4   -10 28 o 9.3867  0.7946 0.8900  0.1492  0.8900  0.1492  ?       ?       9.3867  0.7946 ?       ?      ?              ?         
1 1 1 4   -10 29 o 12.125  0.6757 1.4847  0.1639  1.4847  0.1639  ?       ?       12.125  0.6757 ?       ?      ?              ?         
1 1 1 4   -10 30 o 14.702  0.6779 2.2859  0.1891  2.4700  0.2390  1.9782  0.3090  15.585  0.7669 13.819  1.1181 1.766093       1.355857  
1 1 1 4   -9  0  o 178.859 6.4712 320.124 21.702  325.215 38.137  317.686 26.392  179.760 10.608 177.958 7.4152 1.801697       12.94249  
1 1 1 4   -9  1  o 274.228 11.555 757.654 62.983  814.853 95.685  713.924 83.664  283.147 16.897 265.308 15.767 17.83856       23.11068  
1 1 1 4   -9  2  o 450.721 19.509 2110.77 175.238 2227.53 261.318 2015.35 236.227 461.500 28.312 439.943 26.847 21.55661       39.01722  
1 1 1 4   -9  3  o 159.663 4.7124 255.560 15.047  256.812 21.385  254.333 21.177  160.049 6.6808 159.277 6.6478 0.7723694      9.424819  
1 1 1 4   -9  4  o 190.187 5.6002 362.611 21.282  372.449 30.920  353.755 29.336  192.626 8.0259 187.749 7.8126 4.877747       11.20050  
1 1 1 4   -9  5  o 408.636 12.221 1692.24 99.454  1795.74 149.171 1609.42 133.439 419.606 17.775 397.665 16.778 21.94073       24.44281  
1 1 1 4   -9  6  o 224.340 9.3773 0.0000  0.0000  ?       ?       506.488 42.074  ?       ?      224.340 9.3773 ?              ?         
1 1 1 4   -9  7  o 176.487 5.2127 312.734 18.389  319.562 26.562  306.450 25.482  178.327 7.4475 174.648 7.2954 3.679474       10.42533  
1 1 1 4   -9  8  o 202.432 5.9848 412.618 24.214  421.572 35.006  404.403 33.531  204.518 8.5581 200.345 8.3682 4.173569       11.96951  
1 1 1 4   -9  9  o 78.966  3.2912 62.443  5.1979  62.443  5.1979  ?       ?       78.966  3.2912 ?       ?      ?              ?         
1 1 1 4   -9  10 o 76.818  2.2663 58.858  3.4710  62.194  5.1619  56.105  4.6894  78.794  3.2756 74.843  3.1328 3.950859       4.532543  
1 1 1 4   -9  11 o 65.897  1.9535 42.970  2.5520  47.378  3.9379  39.778  3.3510  68.771  2.8630 63.022  2.6586 5.749718       3.907032  
1 1 1 4   -9  12 f 63.005  1.8577 39.486  2.3277  42.325  3.5239  37.289  3.1004  64.996  2.7108 61.014  2.5408 3.982147       3.715378  
1 1 1 4   -9  13 o 11.857  0.4973 1.3833  0.1161  1.7742  0.1758  1.0806  0.1547  13.319  0.6600 10.394  0.7441 2.924459       0.9946322 
1 1 1 4   -9  14 o 77.045  2.2841 59.392  3.5104  62.497  5.1972  56.788  4.7604  78.884  3.2942 75.207  3.1649 3.676842       4.568176  
1 1 1 4   -9  15 o 141.221 4.2163 202.863 11.905  206.044 17.102  199.872 16.582  142.275 6.0100 140.167 5.9150 2.108276       8.432549  
1 1 1 4   -9  16 o 81.647  2.4191 67.031  3.9471  68.837  5.7236  65.393  5.4505  82.688  3.4610 80.606  3.3809 2.082390       4.838280  
1 1 1 4   -9  17 o 14.482  0.7747 2.0980  0.2244  2.0980  0.2244  ?       ?       14.482  0.7747 ?       ?      ?              ?         
1 1 1 4   -9  18 o 75.210  2.2317 56.975  3.3549  58.313  4.8468  55.743  4.6485  76.051  3.1866 74.368  3.1253 1.683060       4.463387  
1 1 1 4   -9  19 o 35.857  1.0870 12.846  0.7772  13.431  1.1530  12.359  1.0522  36.600  1.5751 35.113  1.4983 1.487244       2.173940  
1 1 1 4   -9  20 o 34.607  1.0577 11.938  0.7275  12.728  1.1045  11.332  0.9669  35.607  1.5510 33.607  1.4385 2.000751       2.115402  
1 1 1 4   -9  21 o 27.538  0.8797 7.6095  0.4840  7.6125  0.7014  7.6068  0.6687  27.541  1.2734 27.535  1.2142 0.5819321E-02  1.759474  
1 1 1 4   -9  22 o 10.120  1.0255 0.0000  0.0000  ?       ?       1.0274  0.2076  ?       ?      10.120  1.0255 ?              ?         
1 1 1 4   -9  23 o 16.857  0.6641 2.8500  0.2237  3.0336  0.3209  2.6765  0.3120  17.386  0.9228 16.329  0.9553 1.057333       1.328239  
1 1 1 4   -9  24 o 19.518  0.7213 3.7321  0.2777  4.4853  0.4386  3.2280  0.3588  21.118  1.0384 17.918  1.0012 3.199192       1.442510  
1 1 1 4   -9  26 o 7.5426  0.8393 0.6129  0.1038  0.6397  0.1200  0.5333  0.2067  7.9795  0.7519 7.1056  1.5007 0.8738575      1.678553  
1 1 1 4   -9  27 o 7.3802  0.9353 0.7059  0.1033  0.8047  0.1168  0.3535  0.2206  8.9492  0.6528 5.8112  1.7529 3.137930       1.870505  
1 1 1 4   -9  28 f 9.0466  0.6478 0.8239  0.1172  0.8239  0.1172  ?       ?       9.0466  0.6478 ?       ?      ?              ?         
1 1 1 4   -9  29 o 14.048  1.0261 2.0313  0.2546  2.0000  0.2967  2.1186  0.4959  13.981  1.0609 14.115  1.7568 -0.1331663     2.052285  
1 1 1 4   -9  30 o 7.1115  1.0489 0.7564  0.1865  1.1109  0.2135  -0.3848 0.3830  10.381  1.0282 3.8420  1.8285 6.538894       2.097730  
1 1 1 4   -8  0  o 99.450  2.9459 98.951  5.8557  101.043 8.4630  97.030  8.1106  100.456 4.2123 98.444  4.1194 2.012054       5.891767  
1 1 1 4   -8  1  o 225.208 6.6516 510.224 29.948  519.132 43.076  501.889 41.666  227.098 9.4840 223.319 9.3288 3.779739       13.30310  
1 1 1 4   -8  2  o 58.593  1.7293 34.346  2.0265  34.488  2.8707  34.205  2.8610  58.714  2.4446 58.472  2.4465 0.2413826      3.458547  
1 1 1 4   -8  3  o 165.935 4.8827 276.198 16.204  275.275 22.836  277.135 22.996  165.657 6.8927 166.214 6.9175 -0.5569305     9.765318  
1 1 1 4   -8  4  o 559.872 16.990 3242.46 190.197 3284.32 272.455 3202.67 265.633 563.271 24.185 556.472 23.868 6.799377       33.97911  
1 1 1 4   -8  5  o 382.916 11.399 1484.84 87.150  1540.89 127.812 1436.14 119.141 389.555 16.405 376.277 15.832 13.27774       22.79816  
1 1 1 4   -8  6  o 161.618 6.7305 0.0000  0.0000  ?       ?       261.909 21.755  ?       ?      161.618 6.7305 ?              ?         
1 1 1 4   -8  7  o 130.337 3.8340 169.954 9.9819  175.508 14.558  165.027 13.713  132.340 5.5004 128.335 5.3425 4.005005       7.667913  
1 1 1 4   -8  8  o 137.462 5.7336 189.675 15.738  196.614 23.058  183.624 21.533  139.797 8.2469 135.127 7.9677 4.669724       11.46717  
1 1 1 4   -8  9  o 217.978 12.991 484.071 56.636  484.071 56.636  ?       ?       217.978 12.991 ?       ?      ?              ?         
1 1 1 4   -8  10 o 167.542 7.0442 283.615 23.544  296.978 34.829  272.371 31.949  171.115 10.177 163.969 9.7423 7.146042       14.08843  
1 1 1 4   -8  11 o 114.017 4.7683 131.080 10.872  132.313 15.523  129.892 15.232  114.539 6.7761 113.496 6.7104 1.043167       9.536546  
1 1 1 4   -8  12 f 92.377  3.8576 85.732  7.1134  89.069  10.456  82.857  9.7056  94.034  5.5597 90.720  5.3492 3.314125       7.715182  
1 1 1 4   -8  13 o 176.612 7.5814 322.426 26.756  330.943 38.831  314.727 36.918  178.752 10.862 174.472 10.580 4.280411       15.16282  
1 1 1 4   -8  14 o 26.988  1.1577 7.2333  0.6210  7.7879  0.9439  6.8101  0.8245  27.892  1.6921 26.084  1.5805 1.807922       2.315486  
1 1 1 4   -8  15 o 52.487  2.1986 27.543  2.2995  26.237  3.0964  29.149  3.4337  51.112  3.0291 53.862  3.1875 -2.749981      4.397166  
1 1 1 4   -8  16 o 62.983  2.6399 39.777  3.3127  42.082  4.9520  37.911  4.4567  64.613  3.8321 61.352  3.6321 3.260994       5.279830  
1 1 1 4   -8  17 o 17.241  1.0233 2.9095  0.3439  3.2667  0.5652  2.6995  0.4333  18.061  1.5646 16.422  1.3194 1.639164       2.046612  
1 1 1 4   -8  18 o 45.887  1.9555 20.769  1.7703  18.863  2.2864  23.623  2.7971  43.320  2.6390 48.454  2.8864 -5.134346      3.910962  
1 1 1 4   -8  19 o 27.302  1.3011 7.4909  0.7093  7.0803  1.0101  7.8904  0.9964  26.560  1.9016 28.044  1.7764 -1.484715      2.602228  
1 1 1 4   -8  20 o 30.691  1.4225 9.4803  0.8723  8.9472  1.2295  10.020  1.2376  29.817  2.0618 31.564  1.9605 -1.746908      2.845066  
1 1 1 4   -8  21 o 16.838  1.4963 0.0000  0.0000  ?       ?       2.8488  0.5039  ?       ?      16.838  1.4963 ?              ?         
1 1 1 4   -8  22 o 17.302  0.9707 3.1513  0.3202  3.8959  0.4313  2.2372  0.4779  19.703  1.0944 14.901  1.6034 4.802255       1.941336  
1 1 1 4   -8  23 o 14.552  1.0053 2.3585  0.2560  2.7114  0.3116  1.6249  0.4492  16.437  0.9478 12.667  1.7733 3.770037       2.010672  
1 1 1 4   -8  24 o 16.525  1.6146 0.0000  0.0000  ?       ?       2.7673  0.5336  ?       ?      16.525  1.6146 ?              ?         
1 1 1 4   -8  25 o 15.667  1.0037 2.5436  0.2874  2.6333  0.3464  2.3453  0.5150  16.166  1.0715 15.169  1.6974 0.9965916      2.007341  
1 1 1 4   -8  26 o 9.9743  1.2810 1.4473  0.2371  2.0153  0.2849  0.1684  0.4274  14.138  1.0075 5.8105  2.3555 8.327768       2.561929  
1 1 1 4   -8  27 o 17.417  1.0371 3.1364  0.3372  3.1957  0.4118  3.0158  0.5877  17.745  1.1603 17.090  1.7194 0.6556168      2.074225  
1 1 1 4   -8  28 f 11.816  1.0300 1.4111  0.2019  1.3861  0.2282  1.5014  0.4334  11.685  0.9766 11.947  1.8139 -0.2615595     2.060055  
1 1 1 4   -8  29 o 12.909  0.9991 1.6999  0.2579  1.6999  0.2579  ?       ?       12.909  0.9991 ?       ?      ?              ?         
1 1 1 4   -8  30 o 6.0619  1.6795 0.0000  0.0000  ?       ?       0.4109  0.2105  ?       ?      6.0619  1.6795 ?              ?         
1 1 1 4   -8  31 o 10.537  1.2228 0.0000  0.0000  ?       ?       1.1658  0.2577  ?       ?      10.537  1.2228 ?              ?         
1 1 1 4   -7  0  o 98.975  2.9117 98.151  5.7632  99.073  8.2207  97.260  8.0818  99.432  4.1338 98.519  4.1016 0.9125290      5.823398  
1 1 1 4   -7  1  o 117.967 3.4795 139.256 8.1941  144.619 12.035  134.622 11.188  120.073 5.0115 115.861 4.8282 4.211609       6.958917  
1 1 1 4   -7  2  o 186.895 5.5202 351.680 20.632  354.471 29.403  348.971 28.959  187.620 7.8358 186.169 7.7776 1.451691       11.04047  
1 1 1 4   -7  3  f 194.361 8.1696 380.747 31.629  402.909 47.350  362.892 42.501  199.373 11.875 189.349 11.223 10.02373       16.33916  
1 1 1 4   -7  4  o 81.995  3.4147 66.098  5.5171  74.531  8.7536  60.541  7.1062  86.245  5.0749 77.745  4.5702 8.499794       6.829405  
1 1 1 4   -7  5  o 313.356 13.298 1002.60 83.234  1035.10 121.421 973.790 114.322 318.034 19.089 308.679 18.518 9.355286       26.59539  
1 1 1 4   -7  6  f 53.283  1.5766 28.341  1.6774  29.378  2.4573  27.436  2.2954  54.194  2.2671 52.372  2.1914 1.821476       3.153150  
1 1 1 4   -7  7  o 283.295 8.3823 809.340 47.493  808.853 67.093  809.829 67.239  283.212 11.845 283.379 11.864 -0.1671448     16.76467  
1 1 1 4   -7  8  o 119.842 3.5392 143.022 8.4461  152.919 12.681  135.131 11.323  123.540 5.1325 116.144 4.8745 7.396393       7.078341  
1 1 1 4   -7  9  o 297.093 12.509 896.190 74.325  896.190 74.325  ?       ?       297.093 12.509 ?       ?      ?              ?         
1 1 1 4   -7  10 o 74.985  2.2034 56.240  3.3019  57.611  4.7844  54.994  4.5627  75.856  3.1536 74.115  3.0782 1.740715       4.406868  
1 1 1 4   -7  11 o 77.600  2.3026 60.105  3.5651  63.406  5.2677  57.315  4.8428  79.557  3.3107 75.643  3.2011 3.913376       4.605143  
1 1 1 4   -7  13 o 183.657 5.4787 342.156 20.091  331.650 27.483  354.216 29.444  180.689 7.6050 186.624 7.8886 -5.935577      10.95746  
1 1 1 4   -7  14 o 42.928  1.2702 18.424  1.0893  18.958  1.5856  17.948  1.4990  43.515  1.8220 42.341  1.7702 1.174049       2.540328  
1 1 1 4   -7  15 o 123.218 3.6567 153.612 9.0107  152.448 12.650  154.811 12.838  122.749 5.1528 123.687 5.1899 -0.9375839     7.313402  
1 1 1 4   -7  16 o 34.085  1.0230 11.513  0.6917  12.529  1.0628  10.766  0.9111  35.375  1.5022 32.795  1.3890 2.580555       2.045965  
1 1 1 4   -7  17 o 97.392  2.8912 95.700  5.6266  93.483  7.7655  98.151  8.1640  96.218  4.0354 98.566  4.1414 -2.347984      5.782313  
1 1 1 4   -7  18 f 66.285  1.9643 44.166  2.6038  43.734  3.6512  44.613  3.7144  65.957  2.7678 66.614  2.7880 -0.6568298     3.928616  
1 1 1 4   -7  19 o 19.546  0.9481 0.0000  0.0000  ?       ?       3.8240  0.3706  ?       ?      19.546  0.9481 ?              ?         
1 1 1 4   -7  20 o 39.971  1.2052 16.001  0.9611  16.605  1.4199  15.491  1.3056  40.661  1.7460 39.282  1.6618 1.379601       2.410420  
1 1 1 4   -7  21 o 7.5830  0.5832 0.4340  0.0721  0.3498  0.0789  0.8580  0.1771  5.9115  0.6675 9.2544  0.9567 -3.342933      1.166490  
1 1 1 4   -7  22 o 23.585  0.8084 5.5119  0.3743  5.9482  0.5981  5.2311  0.4799  24.336  1.2289 22.835  1.0507 1.500790       1.616853  
1 1 1 4   -7  23 o 20.489  0.8791 4.2108  0.3602  4.2108  0.3602  ?       ?       20.489  0.8791 ?       ?      ?              ?         
1 1 1 4   -7  25 o 15.328  0.5616 2.3144  0.1656  2.2032  0.2054  2.5210  0.2799  14.820  0.6930 15.836  0.8838 -1.016928      1.123125  
1 1 1 4   -7  26 o 3.6893  1.4845 0.0000  0.0000  ?       ?       0.0653  0.1680  ?       ?      3.6893  1.4845 ?              ?         
1 1 1 4   -7  27 o 7.7259  0.6063 0.5719  0.0768  0.5510  0.0859  0.6549  0.1713  7.4092  0.5798 8.0425  1.0650 -0.6333117     1.212571  
1 1 1 4   -7  28 o 5.2743  0.8086 0.2657  0.1143  0.6202  0.1563  -0.1422 0.1676  7.8136  1.0000 2.7350  1.2710 5.078584       1.617239  
1 1 1 4   -6  0  o 81.587  3.4025 66.304  5.5208  71.102  8.3583  62.590  7.3530  84.178  4.9647 78.995  4.6541 5.182655       6.805036  
1 1 1 4   -6  1  o 247.181 10.596 616.695 51.474  703.113 82.534  561.684 65.850  260.605 15.835 233.758 14.085 26.84662       21.19290  
1 1 1 4   -6  2  o 134.351 5.6120 0.0000  0.0000  ?       ?       181.339 15.080  ?       ?      134.351 5.6120 ?              ?         
1 1 1 4   -6  3  o 153.152 4.5276 235.883 13.866  233.431 19.412  238.439 19.814  152.344 6.3710 153.961 6.4349 -1.616516      9.055233  
1 1 1 4   -6  4  o 129.525 3.8183 168.311 9.8906  169.471 14.089  167.185 13.888  129.964 5.4202 129.087 5.3794 0.8764954      7.636561  
1 1 1 4   -6  5  o 147.740 4.3478 218.759 12.838  223.834 18.566  214.109 17.772  149.376 6.2146 146.104 6.0820 3.271362       8.695545  
1 1 1 4   -6  6  o 113.731 3.3449 129.305 7.5985  133.753 11.092  125.373 10.430  115.568 4.7990 111.894 4.6607 3.674210       6.689742  
1 1 1 4   -6  7  o 351.551 10.434 1251.26 73.364  1253.68 103.966 1248.87 103.540 351.884 14.773 351.218 14.740 0.6662598      20.86884  
1 1 1 4   -6  8  o 66.078  1.9491 43.284  2.5581  47.001  3.9044  40.489  3.3862  68.539  2.8483 63.616  2.6614 4.923351       3.898210  
1 1 1 4   -6  9  o 197.172 5.8192 390.893 22.940  396.858 32.945  385.279 31.962  198.622 8.2935 195.721 8.1652 2.901123       11.63840  
1 1 1 4   -6  10 o 246.692 7.3170 615.558 36.083  603.880 50.083  628.162 52.031  244.288 10.251 249.096 10.444 -4.807358      14.63399  
1 1 1 4   -6  11 o 143.071 4.2360 205.673 12.115  202.656 16.818  208.928 17.467  141.990 5.9222 144.153 6.0584 -2.163467      8.472096  
1 1 1 4   -6  12 o 144.585 4.2841 210.348 12.373  205.077 17.006  216.277 18.037  142.681 5.9593 146.489 6.1565 -3.808319      8.568277  
1 1 1 4   -6  13 o 97.133  2.8634 94.738  5.5621  95.446  7.9245  94.050  7.8088  97.489  4.0643 96.777  4.0345 0.7123337      5.726748  
1 1 1 4   -6  14 o 93.056  2.7454 87.054  5.1094  87.213  7.2366  86.895  7.2152  93.140  3.8848 92.971  3.8803 0.1694794      5.490761  
1 1 1 4   -6  15 o 103.396 3.0660 107.746 6.3390  108.799 9.0718  106.742 8.8613  103.883 4.3664 102.909 4.3054 0.9748611      6.132032  
1 1 1 4   -6  16 o 20.270  0.6730 4.1110  0.2727  4.0960  0.3919  4.1251  0.3796  20.234  0.9685 20.306  0.9348 -0.7208824E-01 1.346030  
1 1 1 4   -6  17 f 97.693  2.8976 96.399  5.6613  96.134  7.9848  96.667  8.0281  97.559  4.0923 97.827  4.1032 -0.2679367     5.795107  
1 1 1 4   -6  18 o 28.157  0.8832 7.8530  0.4924  8.5045  0.7629  7.3879  0.6446  29.146  1.3088 27.168  1.1863 1.977877       1.766462  
1 1 1 4   -6  19 o 24.101  0.7835 5.6442  0.3683  6.5779  0.6070  5.1002  0.4633  25.630  1.1841 22.572  1.0262 3.057798       1.566918  
1 1 1 4   -6  20 o 30.744  0.9342 9.4479  0.5736  10.040  0.8380  8.9257  0.7867  31.648  1.3240 29.840  1.3182 1.807974       1.868309  
1 1 1 4   -6  21 o 52.785  1.5740 28.078  1.6591  29.270  2.4303  27.038  2.2705  53.824  2.2576 51.746  2.1938 2.077801       3.147958  
1 1 1 4   -6  22 o 12.858  0.5928 1.6129  0.1503  1.9355  0.2382  1.3997  0.1937  13.897  0.8572 11.819  0.8192 2.077928       1.185669  
1 1 1 4   -6  23 o 7.0107  0.5232 0.3763  0.0580  0.3165  0.0630  0.7076  0.1484  5.6225  0.5604 8.3989  0.8837 -2.776433      1.046390  
1 1 1 4   -6  25 o 18.800  0.6236 3.5420  0.2320  3.4818  0.3054  3.6242  0.3567  18.618  0.8203 18.981  0.9396 -0.3636703     1.247269  
1 1 1 4   -6  27 o 6.4912  0.5632 0.2710  0.0556  0.2030  0.0596  0.7272  0.1545  4.4946  0.6634 8.4878  0.9102 -3.993243      1.126316  
1 1 1 4   -6  28 o 4.3768  0.8833 0.2034  0.0886  0.2970  0.1168  0.0770  0.1358  5.2963  1.1357 3.4572  1.3533 1.839099       1.766660  
1 1 1 4   -6  29 o 10.385  0.8863 0.0000  0.0000  ?       ?       1.0967  0.1841  ?       ?      10.385  0.8863 ?              ?         
1 1 1 4   -5  1  o 172.962 5.1009 300.651 17.645  302.307 25.104  299.034 24.805  173.430 7.2376 172.494 7.1899 0.9356537      10.20189  
1 1 1 4   -5  2  o 192.202 5.6814 371.094 21.794  386.471 32.089  357.928 29.694  195.861 8.1917 188.543 7.8745 7.318481       11.36275  
1 1 1 4   -5  3  o 108.604 3.1978 118.274 6.9458  118.034 9.7988  118.517 9.8470  108.493 4.5159 108.714 4.5289 -0.2210159     6.395594  
1 1 1 4   -5  4  o 67.784  2.8293 0.0000  0.0000  ?       ?       46.000  3.8356  ?       ?      67.784  2.8293 ?              ?         
1 1 1 4   -5  5  o 224.526 6.6535 508.878 29.877  511.768 42.467  506.046 42.040  225.152 9.4308 223.899 9.3882 1.252838       13.30705  
1 1 1 4   -5  6  o 106.428 3.1280 113.392 6.6565  115.006 9.5473  111.864 9.2854  107.164 4.4545 105.692 4.3927 1.471848       6.256072  
1 1 1 4   -5  7  o 230.712 6.8108 534.920 31.414  527.271 43.695  543.104 45.194  229.018 9.5397 232.407 9.7231 -3.389175      13.62152  
1 1 1 4   -5  8  o 83.178  2.4530 68.638  4.0540  74.318  6.1747  64.334  5.3746  86.175  3.5827 80.181  3.3515 5.993202       4.905958  
1 1 1 4   -5  9  o 183.813 5.4479 339.440 20.027  342.863 28.435  336.071 28.212  184.733 7.6961 182.892 7.7128 1.840759       10.89577  
1 1 1 4   -5  10 o 147.577 4.3485 218.679 12.835  218.936 18.178  218.423 18.125  147.663 6.1552 147.491 6.1443 0.1719971      8.697043  
1 1 1 4   -5  11 f 178.503 5.2880 320.610 18.855  311.563 25.892  330.824 27.511  175.848 7.3619 181.159 7.5931 -5.310684      10.57609  
1 1 1 4   -5  12 f 34.757  1.0354 11.843  0.7087  13.446  1.1281  10.798  0.9108  36.660  1.5386 32.855  1.3861 3.805046       2.070885  
1 1 1 4   -5  13 o 114.269 3.3708 131.027 7.6899  126.691 10.505  136.034 11.288  112.248 4.6792 116.290 4.8534 -4.041443      6.741647  
1 1 1 4   -5  14 o 68.726  2.0357 47.344  2.7971  48.221  4.0227  46.524  3.8919  69.340  2.9007 68.112  2.8570 1.227463       4.071401  
1 1 1 4   -5  15 o 49.907  1.4800 24.883  1.4736  25.904  2.1774  24.020  2.0016  50.847  2.1411 48.967  2.0438 1.879204       2.960017  
1 1 1 4   -5  16 o 79.524  2.3558 63.478  3.7406  65.734  5.4835  61.515  5.1157  80.835  3.3918 78.214  3.2703 2.620842       4.711638  
1 1 1 4   -5  17 o 64.400  1.8990 41.635  2.4452  42.357  3.5132  40.956  3.4052  64.940  2.7050 63.861  2.6661 1.079384       3.798062  
1 1 1 4   -5  18 o 52.381  1.5458 27.409  1.6143  28.934  2.4017  26.152  2.1803  53.701  2.2361 51.061  2.1350 2.639938       3.091655  
1 1 1 4   -5  19 o 27.420  0.8269 7.4784  0.4503  7.1277  0.5972  7.9405  0.6856  26.681  1.1192 28.158  1.2174 -1.476929      1.653726  
1 1 1 4   -5  20 o 50.404  1.4959 25.562  1.5078  25.855  2.1498  25.278  2.1154  50.687  2.1207 50.120  2.1103 0.5670738      2.991782  
1 1 1 4   -5  21 o 12.134  0.4626 1.3135  0.0993  1.1566  0.1134  1.8289  0.2055  10.751  0.5274 13.516  0.7603 -2.764244      0.9252622 
1 1 1 4   -5  22 o 39.445  1.6841 0.0000  0.0000  ?       ?       15.688  1.3286  ?       ?      39.445  1.6841 ?              ?         
1 1 1 4   -5  23 o 9.6075  0.4458 0.9264  0.0793  0.9295  0.0956  0.9196  0.1419  9.6363  0.4961 9.5788  0.7408 0.5751324E-01  0.8915847 
1 1 1 4   -5  24 o 15.389  0.6806 2.3739  0.2095  2.3739  0.2095  ?       ?       15.389  0.6806 ?       ?      ?              ?         
1 1 1 4   -5  25 o 18.055  0.5957 3.2602  0.2118  3.1897  0.2752  3.3628  0.3319  17.824  0.7719 18.287  0.9075 -0.4631519     1.191388  
1 1 1 4   -5  26 o 17.284  0.5839 3.0208  0.2005  3.1753  0.2726  2.8387  0.2958  17.775  0.7668 16.793  0.8808 0.9820175      1.167801  
1 1 1 4   -4  1  o 183.402 5.4051 337.669 19.819  343.007 28.483  332.659 27.595  184.800 7.7064 182.004 7.5809 2.796005       10.81013  
1 1 1 4   -4  2  o 158.854 6.6295 0.0000  0.0000  ?       ?       253.279 21.062  ?       ?      158.854 6.6295 ?              ?         
1 1 1 4   -4  4  o 165.584 4.8927 276.009 16.201  278.860 23.146  273.270 22.683  166.417 6.9543 164.751 6.8842 1.665131       9.785363  
1 1 1 4   -4  5  o 135.955 4.0166 185.145 10.902  193.068 16.011  178.298 14.886  138.650 5.7740 133.260 5.5852 5.390640       8.033237  
1 1 1 4   -4  6  o 264.326 7.8544 704.962 41.492  725.606 60.099  686.162 57.354  267.995 11.213 260.658 11.002 7.336517       15.70877  
1 1 1 4   -4  7  o 186.281 7.7593 348.265 28.908  348.265 28.908  ?       ?       186.281 7.7593 ?       ?      ?              ?         
1 1 1 4   -4  8  o 246.319 7.2665 610.433 35.795  605.568 50.228  615.454 51.024  245.327 10.237 247.310 10.316 -1.982666      14.53303  
1 1 1 4   -4  9  o 141.984 8.3699 202.664 23.768  202.664 23.768  ?       ?       141.984 8.3699 ?       ?      ?              ?         
1 1 1 4   -4  10 o 258.038 10.963 682.239 56.546  669.793 78.460  695.691 81.566  255.656 15.345 260.421 15.660 -4.764816      21.92516  
1 1 1 4   -4  11 o 45.142  1.8802 19.898  1.6651  22.929  2.6898  18.016  2.1202  47.858  2.8102 42.427  2.4987 5.431660       3.760416  
1 1 1 4   -4  12 o 39.312  1.3938 15.711  1.0773  13.723  1.6128  17.313  1.4477  37.028  2.1778 41.597  1.7402 -4.568615      2.787618  
1 1 1 4   -4  13 o 48.052  1.4238 23.105  1.3679  23.411  1.9654  22.818  1.9050  48.360  2.0321 47.744  1.9950 0.6161308      2.847684  
1 1 1 4   -4  14 o 119.265 3.5321 143.362 8.4201  146.610 12.166  140.376 11.665  120.550 5.0460 117.980 4.9437 2.570015       7.064217  
1 1 1 4   -4  15 o 115.869 3.4358 135.309 7.9488  140.471 11.654  130.819 10.870  117.911 4.9417 113.827 4.7747 4.084236       6.871556  
1 1 1 4   -4  16 o 48.028  1.4156 23.105  1.3593  23.507  1.9516  22.726  1.8945  48.433  2.0147 47.623  1.9890 0.8098488      2.831153  
1 1 1 4   -4  17 o 77.560  2.2938 60.398  3.5521  62.795  5.2104  58.318  4.8552  78.986  3.2983 76.134  3.1886 2.851425       4.587558  
1 1 1 4   -4  18 f 61.596  1.8199 38.060  2.2398  39.264  3.2570  36.981  3.0851  62.515  2.6050 60.677  2.5422 1.837589       3.639886  
1 1 1 4   -4  19 o 21.697  0.7085 4.6700  0.3061  5.2633  0.4582  4.1921  0.4113  22.930  0.9992 20.464  1.0049 2.466080       1.417097  
1 1 1 4   -4  20 o 21.610  0.6877 4.6677  0.2967  5.0558  0.4290  4.3118  0.4109  22.470  0.9547 20.750  0.9901 1.720064       1.375375  
1 1 1 4   -4  21 o 35.995  1.0740 12.999  0.7724  13.508  1.1235  12.542  1.0637  36.661  1.5323 35.329  1.5054 1.332333       2.148026  
1 1 1 4   -4  22 o 26.569  0.8136 6.9144  0.4259  8.1111  0.6776  6.1327  0.5476  28.420  1.1921 24.719  1.1076 3.700617       1.627228  
1 1 1 4   -4  23 o 14.663  0.5166 2.0951  0.1455  1.9545  0.1793  2.3653  0.2487  13.968  0.6420 15.358  0.8096 -1.390030      1.033238  
1 1 1 4   -4  24 o 2.8939  0.7096 0.0874  0.0408  0.0874  0.0408  ?       ?       2.8939  0.7096 ?       ?      ?              ?         
1 1 1 4   -4  27 o 16.463  0.7092 2.7270  0.2335  2.7270  0.2335  ?       ?       16.463  0.7092 ?       ?      ?              ?         
1 1 1 4   -3  0  o 346.631 10.305 1216.85 71.420  1201.15 99.686  1233.42 102.375 344.364 14.474 348.898 14.671 -4.533722      20.60919  
1 1 1 4   -3  1  o 67.407  1.9877 45.212  2.6686  42.890  3.5829  48.104  3.9993  65.475  2.7361 69.339  2.8839 -3.863785      3.975307  
1 1 1 4   -3  3  o 164.987 6.9024 0.0000  0.0000  ?       ?       273.406 22.776  ?       ?      164.987 6.9024 ?              ?         
1 1 1 4   -3  4  o 138.962 4.0935 193.844 11.372  197.483 16.378  190.456 15.802  140.215 5.8404 137.709 5.7374 2.506653       8.187092  
1 1 1 4   -3  5  o 29.952  1.2565 0.0000  0.0000  ?       ?       8.9732  0.7527  ?       ?      29.952  1.2565 ?              ?         
1 1 1 4   -3  6  o 135.560 5.6517 184.753 15.321  186.771 21.896  182.818 21.444  136.281 8.0334 134.839 7.9518 1.442368       11.30345  
1 1 1 4   -3  7  o 246.331 9.1604 575.328 39.366  691.657 81.082  539.449 45.030  261.072 15.529 231.590 9.7219 29.48100       18.32089  
1 1 1 4   -3  13 o 27.832  1.0029 7.7626  0.5282  7.7886  0.6499  7.7121  0.9068  27.903  1.1645 27.761  1.6333 0.1420593      2.005893  
1 1 1 4   -3  14 o 116.947 4.9386 136.976 11.409  152.644 17.903  126.262 14.805  122.395 7.3134 111.499 6.6388 10.89581       9.877257  
1 1 1 4   -3  15 o 59.274  2.1627 34.572  2.3601  37.080  4.3453  33.523  2.8108  60.724  3.5779 57.825  2.4305 2.899231       4.325379  
1 1 1 4   -3  16 o 45.164  1.3379 20.431  1.2083  20.692  1.7291  20.182  1.6891  45.445  1.9024 44.882  1.8817 0.5630417      2.675856  
1 1 1 4   -3  17 o 69.545  2.0525 48.602  2.8546  49.089  4.0684  48.130  4.0063  69.887  2.9107 69.203  2.8946 0.6840591      4.104967  
1 1 1 4   -3  19 o 36.096  1.0738 12.941  0.7702  14.088  1.1728  12.071  1.0213  37.487  1.5644 34.705  1.4714 2.781731       2.147618  
1 1 1 4   -3  20 o 70.744  2.1093 50.753  2.9841  50.490  4.1911  51.024  4.2499  70.562  2.9698 70.925  2.9961 -0.3631821     4.218545  
1 1 1 4   -3  21 o 67.406  2.0172 46.198  2.7157  47.822  3.9689  44.768  3.7238  68.499  2.8971 66.314  2.8077 2.185028       4.034411  
1 1 1 4   -3  22 o 28.551  1.2068 8.1891  0.6891  8.1891  0.6891  ?       ?       28.551  1.2068 ?       ?      ?              ?         
1 1 1 4   -3  23 o 28.385  0.8598 8.0743  0.4868  8.6170  0.7212  7.6200  0.6599  29.254  1.2326 27.515  1.1991 1.739433       1.719647  
1 1 1 4   -3  24 o 20.016  0.6326 3.9504  0.2508  4.6177  0.3888  3.4751  0.3281  21.435  0.9070 18.598  0.8822 2.837482       1.265235  
1 1 1 4   -3  25 o 12.718  0.5773 1.6216  0.1469  1.6216  0.1469  ?       ?       12.718  0.5773 ?       ?      ?              ?         
1 1 1 4   -3  26 o 12.807  0.4492 1.6525  0.1140  1.6955  0.1526  1.5981  0.1716  13.000  0.5868 12.614  0.6803 0.3858643      0.8984523 
1 1 1 4   -3  27 o 20.004  0.7741 3.8080  0.2749  4.6334  0.5520  3.5359  0.3169  21.292  1.2962 18.716  0.8467 2.575996       1.548283  
1 1 1 4   -3  28 o 9.9120  0.6196 0.0000  0.0000  ?       ?       0.9886  0.1228  ?       ?      9.9120  0.6196 ?              ?         
1 1 1 4   -2  1  o 483.583 14.565 2394.50 140.627 2318.05 192.236 2482.51 206.258 475.525 20.213 491.641 20.976 -16.11575      29.13034  
1 1 1 4   -2  2  o 159.839 4.7087 256.246 15.051  254.408 21.112  258.145 21.463  159.259 6.6282 160.420 6.6897 -1.160751      9.417331  
1 1 1 4   -2  3  o 187.454 5.5350 352.909 20.733  344.498 28.612  362.209 30.086  185.118 7.7281 189.791 7.9261 -4.672958      11.07002  
1 1 1 4   -2  4  o 105.893 4.4120 112.623 9.3392  110.530 12.957  114.886 13.473  104.875 6.1773 106.912 6.3011 -2.036308      8.824044  
1 1 1 4   -2  5  o 23.502  1.3970 0.0000  0.0000  ?       ?       5.5249  0.6566  ?       ?      23.502  1.3970 ?              ?         
1 1 1 4   -2  13 o 49.469  2.0724 22.111  1.8881  30.981  3.6338  18.830  2.2098  55.581  3.2689 43.356  2.5484 12.22452       4.144876  
1 1 1 4   -2  14 f 43.300  1.8046 18.218  1.5250  21.404  2.5099  16.354  1.9201  46.202  2.7162 40.398  2.3765 5.804443       3.609121  
1 1 1 4   -2  15 o 64.661  1.9099 41.743  2.4604  44.225  3.6789  39.735  3.3094  66.386  2.7709 62.936  2.6292 3.449722       3.819724  
1 1 1 4   -2  17 o 119.058 3.5600 143.354 8.4524  137.729 11.445  150.102 12.536  116.540 4.9104 121.575 5.1557 -5.035858      7.119948  
1 1 1 4   -2  18 o 56.727  1.6789 31.861  1.8828  29.466  2.4496  35.318  2.9433  54.172  2.2609 59.282  2.4825 -5.110405      3.357764  
1 1 1 4   -2  19 o 88.718  2.6484 79.116  4.6607  74.034  6.1384  86.034  7.1618  85.441  3.5922 91.994  3.8925 -6.552429      5.296739  
1 1 1 4   -2  20 o 18.254  0.5928 3.3432  0.2156  3.4281  0.2944  3.2451  0.3165  18.505  0.7956 18.002  0.8791 0.5027905      1.185686  
1 1 1 4   -2  21 o 12.407  0.6030 1.5407  0.1496  1.5407  0.1496  ?       ?       12.407  0.6030 ?       ?      ?              ?         
1 1 1 4   -2  22 o 25.693  0.7944 6.5278  0.4047  7.4314  0.6245  5.8735  0.5314  27.200  1.1479 24.186  1.0986 3.013931       1.588886  
1 1 1 4   -2  23 o 1.7467  0.7767 -0.0218 0.0548  -0.0218 0.0548  ?       ?       1.7467  0.7767 ?       ?      ?              ?         
1 1 1 4   -2  24 o 38.304  1.1520 14.901  0.8816  15.413  1.2822  14.443  1.2142  38.919  1.6472 37.689  1.6108 1.229790       2.303912  
1 1 1 4   -2  25 o 10.722  0.4211 1.1689  0.0890  1.2867  0.1203  1.0263  0.1323  11.330  0.5308 10.114  0.6539 1.216936       0.8422191 
1 1 1 4   -2  26 o 18.063  0.5741 3.1455  0.2022  3.9299  0.3350  2.6960  0.2536  19.754  0.8478 16.372  0.7744 3.382854       1.148283  
1 1 1 4   -2  27 o 12.939  0.5731 1.3954  0.1261  2.3018  0.2844  1.1736  0.1407  15.076  0.9432 10.801  0.6512 4.275726       1.146150  
1 1 1 4   -2  29 o 2.1769  1.0538 0.0000  0.0000  ?       ?       -0.2247 0.1419  ?       ?      2.1769  1.0538 ?              ?         
1 1 1 4   -1  0  o 389.435 11.607 1539.49 90.367  1565.95 130.055 1514.79 125.656 392.615 16.563 386.255 16.266 6.360016       23.21429  
1 1 1 4   -1  1  o 301.335 8.9302 916.994 53.819  919.079 76.230  914.922 75.995  301.675 12.634 300.994 12.624 0.6806335      17.86041  
1 1 1 4   -1  2  o 277.173 8.2124 775.497 45.518  783.047 65.076  768.266 63.689  278.478 11.684 275.868 11.543 2.609070       16.42479  
1 1 1 4   -1  3  o 193.120 5.7242 374.001 22.048  391.334 32.674  359.512 29.873  197.186 8.2852 189.054 7.9008 8.132339       11.44841  
1 1 1 4   -1  4  o 125.869 5.2588 159.190 13.209  166.117 19.476  153.289 17.975  128.378 7.5853 123.359 7.2857 5.018776       10.51754  
1 1 1 4   -1  5  o 100.518 5.9274 0.0000  0.0000  ?       ?       101.494 11.916  ?       ?      100.518 5.9274 ?              ?         
1 1 1 4   -1  6  o 326.493 9.8714 973.062 59.073  1367.29 114.757 830.933 68.904  366.319 15.663 286.667 12.018 79.65262       19.74282  
1 1 1 4   -1  10 o 163.680 9.7102 270.838 31.787  270.838 31.787  ?       ?       163.680 9.7102 ?       ?      ?              ?         
1 1 1 4   -1  11 o 224.905 9.6009 517.699 42.992  551.034 64.583  491.171 57.613  231.183 13.968 218.627 13.176 12.55589       19.20186  
1 1 1 4   -1  12 o 164.406 6.9678 275.727 22.882  284.715 33.393  267.772 31.416  166.874 10.005 161.939 9.7000 4.934372       13.93552  
1 1 1 4   -1  13 f 31.644  0.9396 10.018  0.5946  9.9561  0.8345  10.081  0.8473  31.545  1.3228 31.743  1.3347 -0.1976604     1.879138  
1 1 1 4   -1  14 o 46.809  1.3834 21.123  1.2575  25.359  2.1055  18.774  1.5679  50.316  2.0923 43.302  1.8104 7.013645       2.766810  
1 1 1 4   -1  15 o 95.005  2.8069 90.603  5.3175  95.238  7.8963  86.756  7.1930  97.203  4.0617 92.807  3.8752 4.396324       5.613826  
1 1 1 4   -1  16 o 75.027  3.1482 56.607  4.7241  56.607  4.7241  ?       ?       75.027  3.1482 ?       ?      ?              ?         
1 1 1 4   -1  17 o 57.226  1.6915 32.857  1.9359  32.757  2.7230  32.959  2.7527  57.139  2.3828 57.314  2.4014 -0.1748009     3.382944  
1 1 1 4   -1  18 o 109.621 3.2771 121.967 7.1618  116.736 9.6750  128.309 10.652  107.082 4.5176 112.160 4.7485 -5.078407      6.554168  
1 1 1 4   -1  19 o 29.787  1.2540 8.8895  0.7471  8.8895  0.7471  ?       ?       29.787  1.2540 ?       ?      ?              ?         
1 1 1 4   -1  20 o 46.120  1.3697 21.386  1.2618  20.844  1.7334  21.997  1.8403  45.504  1.9047 46.735  1.9688 -1.230831      2.739362  
1 1 1 4   -1  21 o 22.071  0.6924 4.8702  0.3040  4.7592  0.4070  5.0104  0.4571  21.790  0.9339 22.352  1.0226 -0.5623970     1.384892  
1 1 1 4   -1  22 o 15.874  0.7119 2.5245  0.2260  2.5245  0.2260  ?       ?       15.874  0.7119 ?       ?      ?              ?         
1 1 1 4   -1  23 o 11.866  0.8047 0.0000  0.0000  ?       ?       1.4124  0.1910  ?       ?      11.866  0.8047 ?              ?         
1 1 1 4   -1  24 o 4.9406  0.7119 0.1564  0.0620  0.0789  0.0689  0.4888  0.1427  2.9138  0.9894 6.9675  1.0237 -4.053633      1.423715  
1 1 1 4   -1  25 o 15.306  0.5206 2.2977  0.1541  2.1503  0.1921  2.5645  0.2583  14.639  0.6560 15.973  0.8086 -1.333883      1.041231  
1 1 1 4   -1  26 f 21.010  0.8974 4.4515  0.3771  4.4515  0.3771  ?       ?       21.010  0.8974 ?       ?      ?              ?         
1 1 1 4   -1  27 o 7.5388  0.7069 0.5727  0.1066  0.5727  0.1066  ?       ?       7.5388  0.7069 ?       ?      ?              ?         
1 1 1 4   -1  29 o 3.3197  1.0174 0.0000  0.0000  ?       ?       0.1142  0.0739  ?       ?      3.3197  1.0174 ?              ?         
1 1 1 4   0   0  o 474.915 14.289 2310.91 135.710 2334.83 193.685 2287.83 190.208 477.282 20.290 472.548 20.126 4.734772       28.57878  
1 1 1 4   0   1  o 239.786 10.024 578.807 48.072  578.807 48.072  ?       ?       239.786 10.024 ?       ?      ?              ?         
1 1 1 4   0   2  o 117.602 3.4625 138.565 8.1438  138.970 11.564  138.166 11.471  117.772 4.9093 117.432 4.8841 0.3397675      6.925010  
1 1 1 4   0   3  o 143.096 4.2248 205.033 12.066  213.686 17.770  197.630 16.435  145.879 6.0906 140.313 5.8567 5.565628       8.449616  
1 1 1 4   0   4  o 36.393  1.0782 13.237  0.7841  13.529  1.1375  12.972  1.0823  36.776  1.5466 36.011  1.5028 0.7648773      2.156448  
1 1 1 4   0   5  f 335.345 10.044 1146.04 67.248  1188.70 98.591  1108.93 91.962  341.045 14.454 329.646 13.949 11.39905       20.08704  
1 1 1 4   0   6  f 414.230 12.436 1735.62 102.261 1878.80 156.453 1628.83 135.119 428.686 18.248 399.774 16.899 28.91141       24.87131  
1 1 1 4   0   7  o 326.795 12.178 1031.59 70.160  1203.72 141.187 975.140 80.850  342.817 20.592 310.773 13.008 32.04407       24.35659  
1 1 1 4   0   8  o 144.693 5.4378 184.423 12.764  256.477 30.085  168.607 14.095  159.667 9.4212 129.718 5.4331 29.94868       10.87552  
1 1 1 4   0   9  o 184.225 5.4409 340.528 20.012  354.317 29.375  328.587 27.337  187.679 7.8259 180.772 7.5611 6.907684       10.88188  
1 1 1 4   0   10 o 222.505 8.1194 504.807 34.181  508.026 42.116  498.593 58.508  224.150 9.3945 220.861 13.245 3.288864       16.23882  
1 1 1 4   0   11 o 126.291 3.7278 160.278 9.4152  161.641 13.409  158.953 13.223  126.819 5.2866 125.763 5.2572 1.055496       7.455610  
1 1 1 4   0   12 o 146.488 4.3379 216.403 12.703  220.472 18.295  212.615 17.653  147.805 6.1888 145.171 6.0802 2.634598       8.675814  
1 1 1 4   0   13 o 100.917 2.9806 102.092 5.9999  107.032 8.8835  97.948  8.1360  103.142 4.3065 98.693  4.1219 4.449020       5.961177  
1 1 1 4   0   14 o 132.128 3.9246 176.754 10.371  176.239 14.624  177.275 14.710  131.936 5.5421 132.319 5.5584 -0.3822479     7.849264  
1 1 1 4   0   15 o 88.098  2.6047 77.934  4.5795  81.363  6.7487  75.007  6.2346  89.878  3.7544 86.319  3.6114 3.558586       5.209371  
1 1 1 4   0   16 o 108.788 3.2397 119.714 7.0437  116.986 9.7388  122.706 10.200  107.505 4.5294 110.071 4.6333 -2.565865      6.479460  
1 1 1 4   0   17 o 47.423  1.4169 22.263  1.3317  24.619  2.0582  20.567  1.7465  49.549  2.0769 45.297  1.9278 4.251450       2.833745  
1 1 1 4   0   18 o 50.097  1.4856 25.179  1.4874  25.868  2.1533  24.550  2.0570  50.750  2.1215 49.444  2.0802 1.306099       2.971162  
1 1 1 4   0   19 o 62.211  1.8503 39.056  2.3015  38.565  3.2084  39.576  3.3034  61.814  2.5952 62.609  2.6381 -0.7949448     3.700672  
1 1 1 4   0   20 o 24.763  1.0611 6.1461  0.5255  6.1461  0.5255  ?       ?       24.763  1.0611 ?       ?      ?              ?         
1 1 1 4   0   21 o 30.081  1.1467 8.6322  0.6153  10.206  1.2199  8.0953  0.7125  31.776  1.9195 28.387  1.2550 3.388868       2.293352  
1 1 1 4   0   22 o 6.5635  0.7464 0.2805  0.0769  0.1884  0.0835  0.7925  0.1970  4.2472  0.9989 8.8798  1.1093 -4.632576      1.492713  
1 1 1 4   0   23 o 4.7613  1.0663 0.2289  0.0794  0.2414  0.0824  0.0692  0.2955  4.8267  0.8866 4.6960  1.9396 0.1307507      2.132602  
1 1 1 4   0   24 o 20.275  0.6611 4.1353  0.2677  4.4294  0.3818  3.8510  0.3754  20.987  0.9097 19.563  0.9595 1.424358       1.322144  
1 1 1 4   0   25 o 14.680  0.5520 2.1890  0.1603  2.4529  0.2214  1.8977  0.2326  15.628  0.7083 13.733  0.8467 1.894513       1.103906  
1 1 1 4   0   26 o 17.467  0.5818 2.9433  0.1940  2.6640  0.2365  3.5177  0.3392  16.270  0.7269 18.663  0.9087 -2.393129      1.163663  
1 1 1 4   0   27 o 2.2847  0.9361 0.0185  0.0683  0.0185  0.0683  ?       ?       2.2847  0.9361 ?       ?      ?              ?         
1 1 1 4   0   28 o 6.6713  0.7262 0.4508  0.0969  0.4508  0.0969  ?       ?       6.6713  0.7262 ?       ?      ?              ?         
1 1 1 4   0   29 o 9.2912  0.6722 0.0000  0.0000  ?       ?       0.8737  0.1249  ?       ?      9.2912  0.6722 ?              ?         
1 1 1 4   0   30 o 6.9856  0.8471 0.0000  0.0000  ?       ?       0.4998  0.1184  ?       ?      6.9856  0.8471 ?              ?         
1 1 1 4   1   0  o 177.499 5.2501 316.192 18.636  320.098 26.564  312.406 26.152  178.577 7.4377 176.421 7.4118 2.156342       10.50015  
1 1 1 4   1   1  o 184.703 5.4475 342.553 20.115  348.860 28.945  336.663 27.975  186.339 7.7667 183.067 7.6406 3.272659       10.89496  
1 1 1 4   1   2  o 39.431  1.1682 15.395  0.9140  16.772  1.4025  14.378  1.2051  40.947  1.7125 37.914  1.5892 3.033783       2.336312  
1 1 1 4   1   3  o 168.583 4.9833 285.820 16.784  293.867 24.423  278.619 23.104  170.812 7.1492 166.355 6.9443 4.456924       9.966665  
1 1 1 4   1   4  o 212.338 6.2958 454.819 26.706  468.836 38.907  442.330 36.724  215.396 9.0315 209.280 8.7739 6.116058       12.59161  
1 1 1 4   1   5  o 296.271 8.7982 885.959 52.009  925.884 76.812  852.160 70.673  302.339 12.703 290.202 12.177 12.13641       17.59644  
1 1 1 4   1   6  o 143.279 4.2138 205.316 12.056  212.607 17.660  198.953 16.498  145.652 6.0623 140.907 5.8543 4.744171       8.427616  
1 1 1 4   1   7  o 242.278 7.1522 590.287 34.643  600.882 49.840  580.383 48.188  244.368 10.198 240.188 10.031 4.180344       14.30448  
1 1 1 4   1   8  o 163.739 6.8121 0.0000  0.0000  ?       ?       269.092 22.308  ?       ?      163.739 6.8121 ?              ?         
1 1 1 4   1   9  o 236.064 7.0187 562.509 33.097  578.279 48.239  548.484 45.494  239.144 10.086 232.983 9.7634 6.161453       14.03738  
1 1 1 4   1   10 o 110.959 3.2718 123.415 7.2566  125.975 10.475  121.053 10.062  112.061 4.6737 109.857 4.5797 2.203819       6.543532  
1 1 1 4   1   11 o 279.264 8.4301 802.259 47.050  821.307 68.116  784.878 65.067  282.336 12.063 276.192 11.779 6.143738       16.86012  
1 1 1 4   1   12 o 114.953 3.3931 132.638 7.7868  137.850 11.434  128.129 10.634  117.041 4.8844 112.864 4.7110 4.177429       6.786105  
1 1 1 4   1   13 o 88.884  2.6242 78.298  4.6139  72.462  6.0133  86.652  7.1946  84.933  3.5400 92.835  3.8749 -7.902809      5.248487  
1 1 1 4   1   14 o 115.009 4.8715 133.682 11.205  133.682 11.205  ?       ?       115.009 4.8715 ?       ?      ?              ?         
1 1 1 4   1   15 o 70.631  2.0898 49.843  2.9390  47.341  3.9394  52.984  4.4134  68.653  2.8691 72.610  3.0392 -3.957016      4.179503  
1 1 1 4   1   16 o 49.589  1.4784 24.534  1.4616  26.120  2.1761  23.231  1.9728  51.039  2.1318 48.139  2.0491 2.900406       2.956879  
1 1 1 4   1   17 o 76.290  2.2620 58.497  3.4434  56.351  4.6821  61.025  5.0818  74.783  3.1305 77.797  3.2661 -3.013741      4.524048  
1 1 1 4   1   18 f 57.010  1.6948 32.416  1.9186  30.470  2.5375  35.013  2.9316  55.043  2.3050 58.978  2.4853 -3.934231      3.389667  
1 1 1 4   1   19 f 58.956  1.7580 35.103  2.0721  34.650  2.8839  35.585  2.9792  58.569  2.4620 59.343  2.5102 -0.7735596     3.516006  
1 1 1 4   1   21 o 6.3500  1.9546 0.0000  0.0000  ?       ?       0.4084  0.2725  ?       ?      6.3500  1.9546 ?              ?         
1 1 1 4   1   22 o 9.3139  1.0361 1.0583  0.1500  1.2207  0.1750  0.6095  0.2909  11.032  0.7931 7.5955  1.9145 3.436694       2.072232  
1 1 1 4   1   23 o 12.743  0.8512 1.6313  0.2169  1.6313  0.2169  ?       ?       12.743  0.8512 ?       ?      ?              ?         
1 1 1 4   1   24 o 5.1140  1.0893 0.0606  0.0914  -0.0026 0.0963  0.6341  0.2901  2.5228  1.0775 7.7053  1.8936 -5.182455      2.178679  
1 1 1 4   1   25 o 27.550  1.0286 7.6955  0.5574  9.7835  0.8248  5.9404  0.7562  31.014  1.3297 24.087  1.5698 6.927118       2.057244  
1 1 1 4   1   26 o 6.8077  1.0562 0.5615  0.1100  0.6032  0.1203  0.3496  0.2714  7.7347  0.7776 5.8807  1.9640 1.853924       2.112369  
1 1 1 4   1   27 o 6.3112  0.8463 0.4030  0.1068  0.4030  0.1068  ?       ?       6.3112  0.8463 ?       ?      ?              ?         
1 1 1 4   1   28 o 6.4768  0.9497 0.4830  0.0973  0.5082  0.1087  0.3814  0.2182  7.0742  0.7681 5.8793  1.7372 1.194967       1.899391  
1 1 1 4   1   29 o 1.9193  0.9487 0.0000  0.0000  ?       ?       -0.2956 0.1343  ?       ?      1.9193  0.9487 ?              ?         
1 1 1 4   2   0  o 338.643 10.111 1167.20 68.479  1165.46 96.677  1168.95 97.012  338.396 14.285 338.891 14.313 -0.4944153     20.22163  
1 1 1 4   2   1  o 222.488 6.5958 499.517 29.344  505.046 41.993  494.240 41.022  223.678 9.3868 221.298 9.2685 2.379913       13.19157  
1 1 1 4   2   2  o 154.408 4.5604 239.802 14.083  239.113 19.872  240.497 19.961  154.186 6.4442 154.630 6.4545 -0.4441528     9.120790  
1 1 1 4   2   3  o 51.812  1.5223 26.771  1.5733  28.071  2.3295  25.680  2.1334  52.964  2.1991 50.660  2.1056 2.303993       3.044609  
1 1 1 4   2   4  o 222.539 6.5798 499.078 29.285  499.788 41.460  498.371 41.372  222.697 9.3086 222.382 9.3020 0.3146362      13.15967  
1 1 1 4   2   5  o 336.220 9.9834 1144.23 67.111  1162.46 96.388  1127.08 93.496  338.786 14.225 333.654 14.011 5.132172       19.96670  
1 1 1 4   2   6  o 87.815  3.6521 0.0000  0.0000  ?       ?       77.174  6.4143  ?       ?      87.815  3.6521 ?              ?         
1 1 1 4   2   7  o 191.297 5.6566 367.364 21.630  373.571 31.200  361.620 30.015  192.842 8.0894 189.751 7.9089 3.090881       11.31328  
1 1 1 4   2   8  o 137.283 4.0411 188.341 11.062  198.049 16.429  180.288 14.962  140.497 5.8468 134.070 5.5800 6.428024       8.082207  
1 1 1 4   2   9  o 242.432 7.2126 593.251 34.871  622.418 51.727  568.953 47.212  247.801 10.437 237.062 9.9577 10.73888       14.42527  
1 1 1 4   2   10 o 81.822  2.4328 67.042  3.9773  68.093  5.7704  66.092  5.4897  82.430  3.5002 81.215  3.3797 1.214447       4.865599  
1 1 1 4   2   11 o 119.321 3.5221 142.982 8.3951  147.569 12.242  138.909 11.535  121.115 5.0538 117.527 4.9072 3.587715       7.044272  
1 1 1 4   2   12 o 113.755 3.4080 129.566 7.7211  138.700 11.582  122.260 10.358  117.321 4.9362 110.188 4.7003 7.133095       6.816079  
1 1 1 4   2   13 o 89.783  2.6528 80.818  4.7523  84.342  7.0158  77.831  6.4600  91.575  3.8306 87.990  3.6709 3.585068       5.305551  
1 1 1 4   2   14 o 104.929 3.1132 110.973 6.5246  114.662 9.5291  107.717 8.9522  106.552 4.4716 103.306 4.3329 3.246010       6.226473  
1 1 1 4   2   15 o 110.256 3.2817 122.894 7.2276  119.528 9.9277  126.689 10.543  108.673 4.5677 111.838 4.7133 -3.164894      6.563488  
1 1 1 4   2   16 o 41.843  2.4690 17.572  2.0662  17.572  2.0662  ?       ?       41.843  2.4690 ?       ?      ?              ?         
1 1 1 4   2   17 o 61.923  2.6051 38.771  3.2232  37.782  4.4414  39.871  4.6850  61.100  3.6345 62.746  3.7333 -1.646305      5.210275  
1 1 1 4   2   18 o 73.935  3.1446 55.118  4.5916  50.803  5.9549  61.445  7.2110  70.508  4.2228 77.361  4.6606 -6.852943      6.289198  
1 1 1 4   2   19 o 42.982  1.2972 18.403  1.1049  17.294  1.4504  19.935  1.7055  41.468  1.7489 44.496  1.9165 -3.028835      2.594484  
1 1 1 4   2   20 o 9.7641  0.7034 0.7290  0.1100  0.6056  0.1199  1.3865  0.2766  7.7758  0.7707 11.752  1.1769 -3.976680      1.406780  
1 1 1 4   2   21 o 8.5772  0.8981 0.7954  0.1166  0.8246  0.1309  0.6835  0.2567  9.0717  0.7214 8.0828  1.6450 0.9888773      1.796206  
1 1 1 4   2   23 o 14.498  0.7797 2.1104  0.2261  2.1104  0.2261  ?       ?       14.498  0.7797 ?       ?      ?              ?         
1 1 1 4   2   24 o 27.410  0.8673 7.5735  0.4745  8.1572  0.6962  7.0671  0.6485  28.392  1.2261 26.427  1.2269 1.965275       1.734539  
1 1 1 4   2   25 o 10.920  0.7341 1.3356  0.1418  1.5782  0.1757  0.8819  0.2402  12.530  0.7009 9.3100  1.2900 3.220384       1.468100  
1 1 1 4   2   26 o 3.3986  1.5066 0.0000  0.0000  ?       ?       -0.0596 0.2041  ?       ?      3.3986  1.5066 ?              ?         
1 1 1 4   2   28 o 6.8757  0.8530 0.6067  0.1027  0.8262  0.1295  0.2353  0.1685  9.0213  0.7180 4.7301  1.5475 4.291181       1.705987  
1 1 1 4   2   29 o 7.0317  0.6902 0.5023  0.0971  0.5023  0.0971  ?       ?       7.0317  0.6902 ?       ?      ?              ?         
1 1 1 4   3   0  o 128.715 3.7910 166.183 9.7538  163.044 13.528  169.582 14.076  127.455 5.3070 129.976 5.4149 -2.520790      7.581937  
1 1 1 4   3   1  o 81.221  2.3871 66.077  3.8775  65.752  5.4578  66.409  5.5099  81.020  3.3682 81.423  3.3835 -0.4030762     4.774175  
1 1 1 4   3   2  o 243.029 7.2171 598.483 35.074  605.095 50.121  592.137 49.100  244.328 10.257 241.730 10.156 2.598419       14.43412  
1 1 1 4   3   3  o 192.201 5.6763 371.440 21.816  376.368 31.219  366.737 30.498  193.441 8.0694 190.962 7.9854 2.479538       11.35257  
1 1 1 4   3   4  o 261.654 10.948 0.0000  0.0000  ?       ?       689.949 57.290  ?       ?      261.654 10.948 ?              ?         
1 1 1 4   3   5  o 94.470  2.7769 89.140  5.2383  92.450  7.6762  86.255  7.1661  96.107  3.9936 92.834  3.8596 3.273109       5.553888  
1 1 1 4   3   6  o 140.619 4.1557 198.179 11.687  198.234 16.622  198.126 16.435  140.636 5.9094 140.602 5.8444 0.3462219E-01  8.311346  
1 1 1 4   3   7  o 148.650 6.1955 0.0000  0.0000  ?       ?       221.713 18.419  ?       ?      148.650 6.1955 ?              ?         
1 1 1 4   3   8  o 182.016 5.3725 333.438 19.554  336.924 27.956  330.099 27.361  182.941 7.6408 181.092 7.5546 1.849014       10.74493  
1 1 1 4   3   9  o 15.481  0.8105 2.3968  0.2510  2.3968  0.2510  ?       ?       15.481  0.8105 ?       ?      ?              ?         
1 1 1 4   3   10 o 169.547 5.0292 290.077 17.030  299.746 24.889  281.565 23.353  172.169 7.2280 166.925 6.9949 5.244308       10.05850  
1 1 1 4   3   11 o 54.775  1.9686 30.214  2.0502  29.585  3.4716  30.551  2.5405  54.317  3.1957 55.233  2.2998 -0.9160919     3.937163  
1 1 1 4   3   12 f 132.478 5.6193 179.373 14.879  175.556 20.589  183.544 21.525  131.038 7.8562 133.918 8.0367 -2.879562      11.23865  
1 1 1 4   3   13 o 69.338  2.9062 47.461  3.9662  53.877  6.3236  43.300  5.0924  73.095  4.3256 65.582  3.8825 7.513435       5.812458  
1 1 1 4   3   14 o 37.430  1.3253 13.754  0.9772  17.660  1.4930  10.827  1.2925  41.989  1.7778 32.870  1.9660 9.118290       2.650629  
1 1 1 4   3   15 o 107.870 3.2074 117.778 6.9196  117.502 9.7763  118.055 9.7952  107.743 4.5369 107.996 4.5350 -0.2538071     6.414757  
1 1 1 4   3   16 o 74.731  2.2283 55.557  3.2961  51.680  4.3070  61.039  5.1207  71.648  3.0057 77.814  3.2903 -6.166435      4.456514  
1 1 1 4   3   17 o 89.475  2.6774 81.234  4.7902  80.455  6.6935  82.053  6.8581  89.045  3.7585 89.905  3.8141 -0.8602753     5.354757  
1 1 1 4   3   18 o 69.563  2.0838 48.686  2.8817  45.901  3.8313  52.315  4.3730  67.322  2.8455 71.805  3.0450 -4.483452      4.167599  
1 1 1 4   3   19 o 42.321  1.7942 18.041  1.5187  18.041  1.5187  ?       ?       42.321  1.7942 ?       ?      ?              ?         
1 1 1 4   3   20 o 18.029  0.6922 2.7733  0.2169  2.3544  0.2446  4.3138  0.4691  15.329  0.7978 20.729  1.1315 -5.399789      1.384465  
1 1 1 4   3   21 o 25.813  0.8572 6.6447  0.4367  6.3474  0.5677  7.0756  0.6836  25.124  1.1298 26.503  1.2896 -1.379541      1.714481  
1 1 1 4   3   22 o 20.370  0.7616 4.1443  0.3082  4.8872  0.4567  3.5230  0.4176  22.038  1.0361 18.702  1.1165 3.336235       1.523176  
1 1 1 4   3   23 o 40.954  1.5929 17.204  1.1951  16.930  1.4252  17.854  2.1936  40.697  1.7510 41.212  2.6614 -0.5146484     3.185819  
1 1 1 4   3   24 o 5.3822  1.4175 0.2104  0.1036  0.2119  0.1057  0.1743  0.5227  4.4914  1.1668 6.2731  2.5837 -1.781714      2.834931  
1 1 1 4   3   25 o 10.722  1.1778 1.0466  0.1397  1.0137  0.1457  1.4232  0.4931  10.035  0.7259 11.409  2.2409 -1.373952      2.355506  
1 1 1 4   3   26 o 6.3432  2.3984 0.0000  0.0000  ?       ?       0.3551  0.4168  ?       ?      6.3432  2.3984 ?              ?         
1 1 1 4   3   27 o 15.218  0.8895 2.2256  0.2006  2.1407  0.2180  2.6963  0.5132  14.529  0.7502 15.908  1.6130 -1.379423      1.778937  
1 1 1 4   3   28 o 6.7672  2.2459 0.0000  0.0000  ?       ?       0.5176  0.3549  ?       ?      6.7672  2.2459 ?              ?         
1 1 1 4   3   29 o 9.9052  0.9809 0.0000  0.0000  ?       ?       1.0134  0.1943  ?       ?      9.9052  0.9809 ?              ?         
1 1 1 4   4   0  o 79.802  2.3537 63.629  3.7492  61.566  5.1131  66.029  5.5140  78.408  3.2606 81.196  3.3955 -2.787354      4.707495  
1 1 1 4   4   1  o 291.271 12.488 873.612 72.559  838.250 98.428  915.701 107.383 285.043 17.265 297.498 18.048 -12.45447      24.97626  
1 1 1 4   4   2  o 269.377 11.393 740.150 61.358  753.699 88.262  727.478 85.358  271.718 16.242 267.036 15.982 4.681946       22.78657  
1 1 1 4   4   3  o 371.689 15.896 1423.31 118.034 1465.93 171.845 1385.25 162.406 376.783 22.804 366.595 22.151 10.18793       31.79121  
1 1 1 4   4   4  o 131.357 7.7265 0.0000  0.0000  ?       ?       173.136 20.299  ?       ?      131.357 7.7265 ?              ?         
1 1 1 4   4   5  o 164.511 6.8665 271.021 22.510  286.409 33.603  258.494 30.319  168.702 9.9592 160.320 9.4558 8.382172       13.73306  
1 1 1 4   4   6  o 153.815 6.4381 230.847 19.318  271.483 31.844  207.182 24.300  164.122 9.7013 143.508 8.4665 20.61371       12.87622  
1 1 1 4   4   7  o 43.118  2.5335 18.604  2.1848  18.604  2.1848  ?       ?       43.118  2.5335 ?       ?      ?              ?         
1 1 1 4   4   8  o 263.985 11.351 722.151 59.929  721.185 84.632  723.122 84.874  263.815 16.040 264.154 16.065 -0.3393860     22.70179  
1 1 1 4   4   9  o 153.901 4.5550 238.350 14.000  246.566 20.478  231.140 19.183  156.366 6.5480 151.436 6.3336 4.929398       9.109911  
1 1 1 4   4   10 o 82.405  2.4330 67.976  4.0036  70.309  5.8628  65.937  5.4804  83.724  3.5013 81.087  3.3793 2.636414       4.866081  
1 1 1 4   4   11 o 180.534 5.4033 331.053 19.448  348.225 28.914  316.865 26.282  184.707 7.8270 176.361 7.4512 8.345795       10.80658  
1 1 1 4   4   12 o 120.400 3.5845 145.956 8.6047  152.825 12.783  140.265 11.636  122.949 5.1983 117.851 4.9367 5.097893       7.168951  
1 1 1 4   4   13 o 56.580  1.6732 31.998  1.8883  33.501  2.7957  30.737  2.5608  57.794  2.4186 55.366  2.3126 2.427971       3.346317  
1 1 1 4   4   14 o 70.447  2.0864 49.693  2.9305  52.180  4.3559  47.636  3.9608  72.042  3.0232 68.852  2.8763 3.190544       4.172887  
1 1 1 4   4   15 o 116.401 3.4952 137.368 8.1282  134.860 11.199  140.161 11.816  115.308 4.8560 117.493 5.0284 -2.184784      6.990440  
1 1 1 4   4   16 o 62.647  1.8606 39.331  2.3234  41.446  3.4603  37.595  3.1353  64.165  2.6964 61.130  2.5645 3.034794       3.721215  
1 1 1 4   4   17 o 32.620  1.0058 10.519  0.6473  11.537  1.0192  9.8310  0.8380  33.920  1.5023 31.320  1.3378 2.599524       2.011672  
1 1 1 4   4   18 o 15.139  1.9118 3.0768  0.3136  3.2466  0.3307  1.5595  0.9883  18.004  0.9183 12.273  3.7117 5.730997       3.823629  
1 1 1 4   4   19 o 16.150  1.6442 1.9627  0.4430  1.3723  0.4934  4.4171  1.0061  11.448  2.2348 20.852  2.4124 -9.404085      3.288422  
1 1 1 4   4   20 o 13.512  1.5158 0.4490  0.4153  -0.4963 0.4543  5.2578  1.0246  4.3061  2.0263 22.718  2.2551 -18.41196      3.031675  
1 1 1 4   4   21 o 29.116  1.1968 8.4720  0.6512  8.9392  1.1610  8.2576  0.7866  29.626  1.9594 28.606  1.3749 1.019695       2.393625  
1 1 1 4   4   22 o 8.7286  1.2812 0.4801  0.2414  1.7531  0.4642  0.0080  0.2827  13.106  1.7710 4.3511  1.8517 8.754992       2.562307  
1 1 1 4   4   23 o 11.505  0.8255 1.3309  0.1900  1.3309  0.1900  ?       ?       11.505  0.8255 ?       ?      ?              ?         
1 1 1 4   4   24 o 18.019  0.7376 3.2883  0.2631  3.9166  0.3788  2.7031  0.3656  19.699  0.9615 16.339  1.1188 3.360241       1.475177  
1 1 1 4   4   25 o 9.1131  0.9535 1.0564  0.1374  1.3324  0.1676  0.4909  0.2399  11.497  0.7290 6.7287  1.7622 4.768734       1.907007  
1 1 1 4   4   27 o 3.5176  1.5363 0.0000  0.0000  ?       ?       -0.0161 0.2042  ?       ?      3.5176  1.5363 ?              ?         
1 1 1 4   4   28 o 13.126  1.4290 1.8370  0.3752  1.8370  0.3752  ?       ?       13.126  1.4290 ?       ?      ?              ?         
1 1 1 4   4   29 o 14.055  1.4012 2.1202  0.3939  2.1202  0.3939  ?       ?       14.055  1.4012 ?       ?      ?              ?         
1 1 1 4   5   0  o 459.729 13.884 2176.72 127.643 2196.94 182.164 2157.21 178.910 461.765 19.725 457.693 19.545 4.072021       27.76798  
1 1 1 4   5   1  o 362.414 10.790 1333.57 78.202  1343.94 111.477 1323.52 109.732 363.779 15.322 361.049 15.196 2.729553       21.57991  
1 1 1 4   5   2  o 82.272  2.4420 67.568  4.0119  64.878  5.4891  70.653  5.8782  80.519  3.4086 84.025  3.4979 -3.505722      4.884021  
1 1 1 4   5   3  o 88.796  2.6147 78.910  4.6434  78.864  6.5785  78.957  6.5552  88.770  3.7054 88.823  3.6900 -0.5239105E-01 5.229355  
1 1 1 4   5   4  o 64.903  1.9072 41.944  2.4662  44.353  3.6863  39.993  3.3183  66.581  2.7683 63.226  2.6241 3.355404       3.814358  
1 1 1 4   5   5  o 51.578  2.1641 0.0000  0.0000  ?       ?       26.614  2.2324  ?       ?      51.578  2.1641 ?              ?         
1 1 1 4   5   6  o 28.312  0.8605 8.0092  0.4868  8.1959  0.7063  7.8403  0.6718  28.626  1.2337 27.998  1.1998 0.6277866      1.720923  
1 1 1 4   5   7  o 236.054 8.6537 568.408 38.481  568.059 47.131  569.106 66.649  236.745 9.9539 235.363 14.159 1.382553       17.30748  
1 1 1 4   5   8  o 130.028 3.8348 169.524 9.9506  176.927 14.671  163.217 13.541  132.635 5.5305 127.420 5.3137 5.214912       7.669535  
1 1 1 4   5   9  o 110.926 3.2713 123.632 7.2554  125.340 10.408  122.018 10.120  111.667 4.6601 110.185 4.5922 1.481613       6.542548  
1 1 1 4   5   10 o 85.796  2.5398 73.660  4.3452  76.970  6.4477  70.905  5.8815  87.548  3.6824 84.045  3.4990 3.502853       5.079680  
1 1 1 4   5   11 o 59.586  2.4878 0.0000  0.0000  ?       ?       35.589  2.9648  ?       ?      59.586  2.4878 ?              ?         
1 1 1 4   5   12 o 110.850 3.2940 123.918 7.2908  128.199 10.683  120.185 9.9748  112.618 4.7430 109.082 4.5721 3.535690       6.587900  
1 1 1 4   5   13 o 19.705  0.9867 3.8848  0.3889  3.8848  0.3889  ?       ?       19.705  0.9867 ?       ?      ?              ?         
1 1 1 4   5   14 o 127.587 4.6434 169.529 11.531  180.649 15.013  153.531 18.007  133.182 5.6364 121.992 7.3806 11.19012       9.286708  
1 1 1 4   5   15 o 72.844  3.0834 53.794  4.4862  55.378  6.5487  52.393  6.1582  73.834  4.4347 71.854  4.2852 1.980438       6.166837  
1 1 1 4   5   16 o 9.0006  1.5642 0.4745  0.2002  1.5450  0.6194  0.3497  0.2115  12.150  2.6233 5.8509  1.7044 6.299494       3.128416  
1 1 1 4   5   17 o 29.187  1.2067 7.6118  0.5671  10.230  1.3417  7.0422  0.6258  31.868  2.1051 26.507  1.1804 5.361155       2.413428  
1 1 1 4   5   18 o 70.420  2.1227 50.609  2.9886  49.805  4.1635  51.464  4.2925  69.854  2.9801 70.987  3.0235 -1.132492      4.245302  
1 1 1 4   5   19 o 31.232  1.0230 9.7458  0.6316  9.3650  0.8255  10.284  0.9809  30.515  1.3526 31.950  1.5350 -1.435072      2.045936  
1 1 1 4   5   21 o 27.529  0.9253 7.6191  0.5051  7.3949  0.6676  7.9193  0.7724  27.073  1.2329 27.985  1.3800 -0.9121819     1.850560  
1 1 1 4   5   22 o 10.819  0.8286 1.1763  0.1793  1.1763  0.1793  ?       ?       10.819  0.8286 ?       ?      ?              ?         
1 1 1 4   5   23 o 10.780  0.9449 1.3865  0.1669  1.7621  0.2096  0.7361  0.2759  13.236  0.7919 8.3229  1.7159 4.913424       1.889784  
1 1 1 4   5   25 o 5.5381  1.8431 0.0000  0.0000  ?       ?       0.3121  0.2390  ?       ?      5.5381  1.8431 ?              ?         
1 1 1 4   5   26 o 15.980  1.0768 0.0000  0.0000  ?       ?       2.6266  0.3442  ?       ?      15.980  1.0768 ?              ?         
1 1 1 4   5   27 o 5.9857  0.9967 0.4473  0.1132  0.5277  0.1309  0.2096  0.2252  7.1849  0.9112 4.7864  1.7729 2.398471       1.993330  
1 1 1 4   5   28 o 10.126  0.7981 1.0473  0.1616  1.0473  0.1616  ?       ?       10.126  0.7981 ?       ?      ?              ?         
1 1 1 4   5   29 o 6.9359  1.3734 0.5392  0.1844  0.6559  0.3443  0.4922  0.2183  7.3201  2.1863 6.5517  1.6628 0.7684288      2.746768  
1 1 1 4   6   0  o 449.021 13.443 2058.39 120.727 2064.75 171.254 2052.11 170.218 449.696 19.041 448.345 18.983 1.350983       26.88701  
1 1 1 4   6   1  o 267.040 7.8888 718.154 42.130  721.989 59.958  714.414 59.211  267.737 11.197 266.343 11.116 1.394318       15.77764  
1 1 1 4   6   2  o 259.333 7.6672 677.402 39.767  675.791 56.184  679.020 56.295  259.024 10.845 259.642 10.841 -0.6188354     15.33443  
1 1 1 4   6   3  o 235.176 6.9518 556.430 32.673  569.929 47.332  544.144 45.157  237.878 9.9489 232.474 9.7122 5.404343       13.90351  
1 1 1 4   6   4  o 110.349 3.2750 121.990 7.2258  122.760 10.355  121.260 10.088  110.686 4.6775 110.012 4.5850 0.6739273      6.549907  
1 1 1 4   6   5  o 154.393 4.5498 239.428 14.046  242.173 20.106  236.812 19.632  155.252 6.4751 153.533 6.3935 1.719040       9.099670  
1 1 1 4   6   6  o 308.461 9.2648 974.103 57.154  979.348 81.300  968.978 80.364  309.259 13.144 307.663 13.060 1.595764       18.52957  
1 1 1 4   6   7  o 61.664  2.2195 38.292  2.6013  38.743  3.2227  37.451  4.4067  62.205  2.5904 61.123  3.6047 1.081352       4.438940  
1 1 1 4   6   8  o 118.047 4.9543 140.766 11.684  144.899 17.007  137.073 16.079  119.666 7.1061 116.427 6.9053 3.238304       9.908520  
1 1 1 4   6   9  o 104.481 4.3831 109.903 9.1253  116.177 13.627  104.801 12.287  107.141 6.3592 101.821 6.0338 5.320038       8.766160  
1 1 1 4   6   10 o 29.215  1.3174 7.0375  0.6516  11.634  1.4813  5.9347  0.7255  34.078  2.1733 24.351  1.4897 9.727234       2.634883  
1 1 1 4   6   11 o 202.608 9.0483 434.127 36.176  486.007 56.991  399.117 46.818  211.834 13.452 193.382 12.105 18.45232       18.09654  
1 1 1 4   6   12 o 54.427  1.6230 29.118  1.7385  32.945  2.7719  26.637  2.2321  57.308  2.4184 51.546  2.1652 5.761913       3.246025  
1 1 1 4   6   13 o 65.529  1.9410 42.980  2.5364  45.064  3.7638  41.247  3.4331  66.972  2.8100 64.087  2.6785 2.885063       3.882032  
1 1 1 4   6   14 o 76.166  2.2583 58.132  3.4262  61.586  5.1308  55.352  4.6029  78.183  3.2813 74.149  3.1038 4.033424       4.516676  
1 1 1 4   6   15 o 51.927  1.5543 27.054  1.6116  27.764  2.3587  26.432  2.2071  52.560  2.2438 51.294  2.1514 1.266056       3.108594  
1 1 1 4   6   16 o 93.277  2.8011 88.901  5.2253  89.424  7.4299  88.389  7.3502  93.543  3.9714 93.010  3.9513 0.5326157      5.602207  
1 1 1 4   6   17 o 83.677  2.5243 71.681  4.2190  74.055  6.1607  69.583  5.7896  84.947  3.6262 82.407  3.5128 2.540001       5.048688  
1 1 1 4   6   18 o 17.941  0.6471 3.2093  0.2311  3.3921  0.3477  3.0647  0.3092  18.394  0.9452 17.487  0.8842 0.9074669      1.294294  
1 1 1 4   6   19 o 32.751  1.0115 10.813  0.6624  10.653  0.9405  10.970  0.9331  32.508  1.4466 32.993  1.4141 -0.4853592     2.022978  
1 1 1 4   6   20 o 30.073  1.0000 9.0846  0.5954  8.8102  0.7832  9.4603  0.9165  29.556  1.3249 30.590  1.4981 -1.034876      1.999902  
1 1 1 4   6   21 o 19.427  0.8315 3.8352  0.3133  3.9230  0.3998  3.6957  0.5042  19.740  1.0128 19.115  1.3190 0.6249866      1.662962  
1 1 1 4   6   22 o 30.584  1.0212 9.4666  0.6232  10.373  0.9147  8.6817  0.8514  31.948  1.4315 29.220  1.4568 2.727999       2.042466  
1 1 1 4   6   23 o 22.021  0.8149 4.9040  0.3577  5.4805  0.5184  4.3800  0.4943  23.263  1.1143 20.778  1.1895 2.484533       1.629844  
1 1 1 4   6   24 o 5.5042  0.8694 0.4198  0.1216  0.6246  0.1375  -0.3202 0.2612  7.8583  0.8746 3.1502  1.5028 4.708091       1.738820  
1 1 1 4   6   25 o 14.759  0.7164 2.2139  0.2042  2.2013  0.2571  2.2356  0.3361  14.737  0.8723 14.782  1.1368 -0.4509735E-01 1.432890  
1 1 1 4   6   26 f 6.3560  1.8407 0.0000  0.0000  ?       ?       0.4559  0.2474  ?       ?      6.3560  1.8407 ?              ?         
1 1 1 4   6   27 o 5.1895  1.8770 0.0000  0.0000  ?       ?       0.2713  0.2508  ?       ?      5.1895  1.8770 ?              ?         
1 1 1 4   6   28 f 4.5920  1.3213 0.2307  0.1279  0.2307  0.1279  ?       ?       4.5920  1.3213 ?       ?      ?              ?         
1 1 1 4   6   29 o 5.5311  1.5278 0.1530  0.2269  0.7167  0.4579  -0.0304 0.2612  7.2709  2.5454 3.7912  1.6905 3.479686       3.055624  
1 1 1 4   7   0  o 194.402 5.7300 379.488 22.278  376.917 31.342  382.113 31.672  193.738 8.0888 195.066 8.1182 -1.327896      11.46009  
1 1 1 4   7   1  o 139.243 4.0985 194.267 11.410  191.127 15.889  197.610 16.395  138.084 5.7535 140.402 5.8386 -2.317368      8.197098  
1 1 1 4   7   2  o 96.333  2.8335 92.689  5.4483  96.544  8.0170  89.381  7.4270  98.187  4.0825 94.479  3.9305 3.707664       5.667046  
1 1 1 4   7   3  f 293.344 8.7417 874.019 51.285  869.584 72.184  878.540 72.876  292.603 12.335 294.085 12.390 -1.482330      17.48338  
1 1 1 4   7   4  o 194.887 5.7634 382.811 22.462  385.740 32.018  379.971 31.521  195.615 8.1839 194.159 8.1174 1.455704       11.52684  
1 1 1 4   7   5  o 163.375 4.8311 268.503 15.773  275.044 22.866  262.564 21.786  165.258 6.9183 161.493 6.7451 3.764557       9.662208  
1 1 1 4   7   6  o 170.494 5.0536 293.509 17.229  296.662 24.646  290.496 24.095  171.379 7.1905 169.609 7.1031 1.770096       10.10724  
1 1 1 4   7   7  o 130.475 3.8556 171.363 10.057  174.192 14.461  168.714 13.997  131.510 5.4982 129.441 5.4066 2.068985       7.711175  
1 1 1 4   7   8  o 75.504  2.2326 56.990  3.3621  59.599  4.9815  54.808  4.5564  77.080  3.2314 73.927  3.0817 3.152863       4.465275  
1 1 1 4   7   9  o 56.133  1.6673 31.364  1.8607  33.436  2.8201  29.766  2.4762  57.760  2.4413 54.506  2.2715 3.253544       3.334559  
1 1 1 4   7   10 o 113.007 3.3563 128.522 7.5626  134.839 11.234  123.286 10.227  115.509 4.8628 110.505 4.6275 5.004318       6.712667  
1 1 1 4   7   11 o 49.632  1.4751 24.538  1.4566  26.131  2.1978  23.290  1.9453  51.056  2.1523 48.208  2.0176 2.847752       2.950115  
1 1 1 4   7   12 o 40.788  1.2275 16.567  0.9955  17.553  1.5076  15.804  1.3255  41.856  1.8009 39.721  1.6685 2.135246       2.455037  
1 1 1 4   7   13 o 60.361  1.8032 36.389  2.1655  38.420  3.2647  34.793  2.8938  61.848  2.6393 58.873  2.4577 2.974747       3.606400  
1 1 1 4   7   14 o 45.684  1.3682 20.934  1.2498  20.486  1.7451  21.406  1.7907  45.183  1.9312 46.185  1.9386 -1.002579      2.736356  
1 1 1 4   7   15 o 2.6400  1.1706 -0.0456 0.1233  -0.0456 0.1233  ?       ?       2.6400  1.1706 ?       ?      ?              ?         
1 1 1 4   7   16 o 39.305  1.1905 15.501  0.9339  15.935  1.3734  15.127  1.2736  39.811  1.7249 38.798  1.6413 1.013187       2.380972  
1 1 1 4   7   17 o 56.761  1.7044 32.699  1.9343  33.071  2.7769  32.347  2.6958  57.067  2.4330 56.455  2.3876 0.6125031      3.408843  
1 1 1 4   7   18 o 29.414  0.9234 8.6565  0.5398  9.0999  0.8185  8.3153  0.7180  30.070  1.3611 28.759  1.2484 1.310905       1.846853  
1 1 1 4   7   19 f 34.010  1.0502 11.561  0.7071  12.559  1.0961  10.849  0.9255  35.237  1.5553 32.783  1.4115 2.454113       2.100338  
1 1 1 4   7   20 o 24.387  1.1870 6.0008  0.5790  6.0008  0.5790  ?       ?       24.387  1.1870 ?       ?      ?              ?         
1 1 1 4   7   21 o 28.051  1.0255 7.9369  0.5712  9.3980  0.8451  6.7082  0.7750  30.429  1.3887 25.674  1.5093 4.755081       2.050994  
1 1 1 4   7   22 o 23.282  1.2000 5.4955  0.5587  5.4955  0.5587  ?       ?       23.282  1.2000 ?       ?      ?              ?         
1 1 1 4   7   23 o 21.496  1.1012 4.6933  0.4734  4.6933  0.4734  ?       ?       21.496  1.1012 ?       ?      ?              ?         
1 1 1 4   7   24 o 14.890  0.8122 2.2757  0.2395  2.6495  0.3402  1.9084  0.3373  16.133  1.0544 13.647  1.2358 2.485922       1.624492  
1 1 1 4   7   25 o 5.1965  0.9927 0.3358  0.1175  0.4348  0.1326  -0.0272 0.2539  6.5091  1.0182 3.8840  1.7045 2.625139       1.985494  
1 1 1 4   7   26 o 8.9763  0.8638 0.7114  0.1293  0.6228  0.1437  1.0892  0.2967  7.8036  0.9207 10.149  1.4619 -2.345283      1.727648  
1 1 1 4   7   27 o 3.9357  1.1203 0.1066  0.1173  0.1187  0.1312  0.0584  0.2616  3.6661  1.3541 4.2052  1.7851 -0.5390987     2.240613  
1 1 1 4   7   28 o 5.9339  0.8722 0.4868  0.1428  0.8084  0.1668  -0.3937 0.2761  8.8389  0.9438 3.0290  1.4670 5.809879       1.744343  
1 1 1 4   7   29 o 6.6158  1.8850 0.0000  0.0000  ?       ?       0.5265  0.2616  ?       ?      6.6158  1.8850 ?              ?         
1 1 1 4   8   0  o 107.938 3.1749 116.723 6.8538  116.894 9.7200  116.553 9.6657  108.017 4.4993 107.860 4.4807 0.1570053      6.349825  
1 1 1 4   8   1  f 181.969 5.3740 333.097 19.557  330.783 27.487  335.470 27.832  181.332 7.5791 182.607 7.6208 -1.274338      10.74794  
1 1 1 4   8   2  o 250.111 7.4296 633.605 37.163  636.974 52.864  630.313 52.254  250.758 10.541 249.464 10.473 1.294052       14.85928  
1 1 1 4   8   3  o 182.240 6.6405 334.553 22.653  340.463 39.920  331.746 27.511  183.047 10.904 181.433 7.5817 1.613449       13.28097  
1 1 1 4   8   4  o 42.721  1.2804 18.257  1.0938  17.827  1.5350  18.701  1.5591  42.210  1.8182 43.233  1.8032 -1.022331      2.560722  
1 1 1 4   8   5  o 91.605  2.6984 83.647  4.9192  89.281  7.4145  79.218  6.5746  94.335  3.9299 88.876  3.6987 5.458870       5.396741  
1 1 1 4   8   6  o 60.676  2.1820 37.271  2.5423  38.281  3.2017  35.547  4.1824  61.821  2.5895 59.531  3.5128 2.290058       4.364077  
1 1 1 4   8   7  o 54.991  2.2929 0.0000  0.0000  ?       ?       30.290  2.5218  ?       ?      54.991  2.2929 ?              ?         
1 1 1 4   8   8  o 28.833  1.2238 0.0000  0.0000  ?       ?       8.3180  0.7057  ?       ?      28.833  1.2238 ?              ?         
1 1 1 4   8   9  o 99.747  2.9514 100.069 5.8783  103.735 8.6130  96.873  8.0427  101.440 4.2454 98.053  4.1012 3.386353       5.902803  
1 1 1 4   8   10 o 88.194  2.6289 78.202  4.6283  80.607  6.7946  76.120  6.3218  89.443  3.7983 86.945  3.6356 2.498009       5.257784  
1 1 1 4   8   11 o 34.446  1.4574 0.0000  0.0000  ?       ?       11.880  1.0040  ?       ?      34.446  1.4574 ?              ?         
1 1 1 4   8   12 o 35.769  1.1155 12.771  0.7943  13.240  1.1903  12.394  1.0665  36.357  1.6370 35.181  1.5157 1.175926       2.230964  
1 1 1 4   8   13 o 44.136  1.3281 19.422  1.1658  20.620  1.7633  18.492  1.5538  45.333  1.9448 42.939  1.8093 2.393742       2.656266  
1 1 1 4   8   14 o 22.508  0.7672 5.0821  0.3447  4.8591  0.4955  5.2914  0.4799  22.027  1.1247 22.989  1.0438 -0.9612293     1.534415  
1 1 1 4   8   15 o 33.526  1.0465 11.140  0.6928  12.155  1.0861  10.443  0.8996  34.790  1.5609 32.262  1.3942 2.528374       2.092929  
1 1 1 4   8   16 o 26.357  0.8703 6.8793  0.4501  7.4382  0.7203  6.5211  0.5766  27.216  1.3233 25.497  1.1307 1.718592       1.740560  
1 1 1 4   8   17 o 33.808  1.0439 11.419  0.7027  10.580  0.9412  12.475  1.0562  32.420  1.4516 35.195  1.5005 -2.775669      2.087745  
1 1 1 4   8   18 o 48.506  1.4709 23.890  1.4223  24.979  2.1153  22.992  1.9214  49.486  2.1373 47.526  2.0214 1.959854       2.941801  
1 1 1 4   8   19 o 8.2893  1.6917 0.0000  0.0000  ?       ?       0.7227  0.2708  ?       ?      8.2893  1.6917 ?              ?         
1 1 1 4   8   20 o 11.237  0.8420 1.3499  0.1747  1.5135  0.2179  1.0561  0.2921  12.269  0.8880 10.205  1.4309 2.064197       1.684072  
1 1 1 4   8   21 o 14.755  0.8669 2.2563  0.2492  2.7213  0.3438  1.7410  0.3618  16.421  1.0468 13.090  1.3821 3.330723       1.733773  
1 1 1 4   8   22 f 19.991  0.8916 4.0863  0.3539  4.6404  0.5007  3.5329  0.5004  21.376  1.1712 18.606  1.3446 2.769754       1.783181  
1 1 1 4   8   23 o 8.2716  0.8943 0.6002  0.1269  0.5182  0.1425  0.9146  0.2791  7.1426  0.9975 9.4007  1.4846 -2.258008      1.788599  
1 1 1 4   8   24 f 9.6729  1.4917 0.0000  0.0000  ?       ?       0.9777  0.2886  ?       ?      9.6729  1.4917 ?              ?         
1 1 1 4   8   25 o 10.414  1.4306 0.0000  0.0000  ?       ?       1.1500  0.2980  ?       ?      10.414  1.4306 ?              ?         
1 1 1 4   8   26 o 12.753  1.3185 0.0000  0.0000  ?       ?       1.7205  0.3363  ?       ?      12.753  1.3185 ?              ?         
1 1 1 4   8   27 o 9.2844  0.8841 0.6191  0.1319  0.3908  0.1454  1.6784  0.3133  5.9757  1.2567 12.593  1.2440 -6.617299      1.768242  
1 1 1 4   8   28 o 9.2658  0.9472 0.8948  0.1755  0.8948  0.1755  ?       ?       9.2658  0.9472 ?       ?      ?              ?         
1 1 1 4   9   0  o 116.887 3.4393 137.029 8.0402  136.842 11.352  137.217 11.389  116.807 4.8592 116.967 4.8686 -0.1593933     6.878647  
1 1 1 4   9   1  f 237.357 7.0703 571.259 33.563  572.440 47.584  570.090 47.348  237.596 10.014 237.118 9.9840 0.4783783      14.14051  
1 1 1 4   9   2  o 34.451  1.4482 0.0000  0.0000  ?       ?       11.873  0.9978  ?       ?      34.451  1.4482 ?              ?         
1 1 1 4   9   3  o 150.788 6.3021 0.0000  0.0000  ?       ?       229.165 19.006  ?       ?      150.788 6.3021 ?              ?         
1 1 1 4   9   4  o 165.351 4.9286 276.483 16.298  276.688 23.183  276.284 22.916  165.401 7.0082 165.300 6.9317 0.1006165      9.857184  
1 1 1 4   9   5  o 49.466  1.4617 24.370  1.4400  25.820  2.1589  23.209  1.9327  50.783  2.1256 48.149  2.0070 2.633568       2.923386  
1 1 1 4   9   6  o 137.311 5.8272 190.715 16.003  190.715 16.003  ?       ?       137.311 5.8272 ?       ?      ?              ?         
1 1 1 4   9   7  o 100.720 2.9831 100.671 5.9400  111.616 9.2861  93.092  7.7277  105.254 4.4112 96.185  4.0171 9.068893       5.966261  
1 1 1 4   9   8  o 235.094 7.2338 577.515 33.919  605.845 50.255  553.810 45.969  240.119 10.465 230.069 9.9903 10.05026       14.46766  
1 1 1 4   9   9  o 59.843  1.7798 35.777  2.1223  37.662  3.1684  34.243  2.8582  61.261  2.5860 58.425  2.4461 2.835529       3.559564  
1 1 1 4   9   10 o 69.166  2.0484 48.067  2.8328  48.605  4.0634  47.558  3.9514  69.540  2.9216 68.793  2.8719 0.7471008      4.096836  
1 1 1 4   9   11 o 96.374  2.8630 93.653  5.5111  96.500  8.0442  91.135  7.5655  97.737  4.1152 95.012  3.9813 2.725098       5.725932  
1 1 1 4   9   12 o 24.649  0.8225 6.0830  0.4026  6.0842  0.6065  6.0820  0.5384  24.650  1.2303 24.649  1.0921 0.1127243E-02  1.645055  
1 1 1 4   9   13 o 51.405  1.5371 26.370  1.5702  28.211  2.3872  24.967  2.0846  52.965  2.2536 49.846  2.0911 3.118729       3.074298  
1 1 1 4   9   14 o 42.194  1.7818 17.961  1.5019  18.596  2.1880  17.394  2.0654  42.893  2.5505 41.494  2.4888 1.398918       3.563584  
1 1 1 4   9   15 o 30.003  1.2867 9.0317  0.7687  8.6971  1.0327  9.4475  1.1513  29.389  1.7569 30.616  1.8802 -1.226227      2.573307  
1 1 1 4   9   16 o 51.505  2.2078 27.268  2.2724  28.052  3.2973  26.559  3.1360  52.192  3.1588 50.818  3.0855 1.373692       4.415699  
1 1 1 4   9   17 o 38.874  1.1903 15.120  0.9165  16.445  1.4177  14.168  1.2014  40.301  1.7589 37.446  1.6041 2.855240       2.380523  
1 1 1 4   9   18 o 14.897  0.8560 0.0000  0.0000  ?       ?       2.2274  0.2550  ?       ?      14.897  0.8560 ?              ?         
1 1 1 4   9   19 o 16.682  0.8716 0.0000  0.0000  ?       ?       2.7969  0.2908  ?       ?      16.682  0.8716 ?              ?         
1 1 1 4   9   20 o 16.678  0.6670 2.7472  0.2178  3.0583  0.3527  2.5554  0.2769  17.417  1.0125 15.938  0.8686 1.479401       1.334016  
1 1 1 4   9   21 o 11.660  0.8905 1.3703  0.2077  1.3703  0.2077  ?       ?       11.660  0.8905 ?       ?      ?              ?         
1 1 1 4   9   22 o 12.717  0.8559 1.6344  0.2177  1.6344  0.2177  ?       ?       12.717  0.8559 ?       ?      ?              ?         
1 1 1 4   9   23 o 13.270  0.8432 1.8962  0.2080  2.1174  0.2609  1.5108  0.3444  14.452  0.9026 12.087  1.4246 2.365787       1.686467  
1 1 1 4   9   24 o 5.9381  1.2323 0.3792  0.1415  0.3792  0.1415  ?       ?       5.9381  1.2323 ?       ?      ?              ?         
1 1 1 4   9   25 o 21.464  1.5821 4.8173  0.4590  4.6500  0.4916  5.9549  1.2820  21.147  1.1622 21.781  2.9430 -0.6334248     3.164131  
1 1 1 4   9   26 o 5.0088  2.5044 0.0000  0.0000  ?       ?       -2.0420 1.0690  ?       ?      5.0088  2.5044 ?              ?         
1 1 1 4   9   27 o 4.9342  1.5924 0.1341  0.1464  0.1476  0.1481  -0.4440 0.9681  3.9494  1.4409 5.9190  2.8402 -1.969592      3.184806  
1 1 1 4   9   28 o 5.8694  1.7517 0.2305  0.1379  0.2158  0.1396  0.8326  0.8955  4.4102  1.4060 7.3286  3.2090 -2.918393      3.503476  
1 1 1 4   10  0  o 128.628 3.7989 166.259 9.7693  168.831 14.043  163.847 13.600  129.586 5.4183 127.671 5.3261 1.915611       7.597711  
1 1 1 4   10  1  o 230.435 6.8988 541.399 31.790  547.099 45.445  535.938 44.485  231.597 9.8112 229.273 9.7014 2.324493       13.79769  
1 1 1 4   10  2  o 235.756 7.0840 568.644 33.398  573.994 47.677  563.489 46.799  236.819 10.066 234.693 9.9702 2.126007       14.16805  
1 1 1 4   10  3  o 69.302  2.0552 48.113  2.8481  47.207  3.9785  49.066  4.0789  68.633  2.8984 69.971  2.9147 -1.337646      4.110499  
1 1 1 4   10  4  o 129.425 3.8331 168.430 9.8932  176.751 14.679  161.506 13.391  132.315 5.5472 126.534 5.2916 5.780403       7.666292  
1 1 1 4   10  5  o 117.157 3.4704 138.447 8.1311  139.461 11.585  137.464 11.415  117.575 4.9268 116.738 4.8890 0.8371277      6.940867  
1 1 1 4   10  6  o 124.832 3.7064 155.971 9.1782  169.989 14.105  145.678 12.087  129.592 5.4421 120.072 5.0333 9.519806       7.412874  
1 1 1 4   10  7  o 76.477  2.2723 58.426  3.4571  62.109  5.2192  55.546  4.6146  78.598  3.3202 74.355  3.1031 4.243011       4.544532  
1 1 1 4   10  8  o 34.720  1.4610 11.933  1.0053  13.167  1.5539  11.045  1.3183  36.241  2.1438 33.198  1.9855 3.042465       2.921988  
1 1 1 4   10  9  o 99.209  4.2032 100.420 8.3341  102.865 12.061  98.186  11.529  100.341 6.0102 98.078  5.8775 2.263374       8.406391  
1 1 1 4   10  10 o 40.307  1.6917 16.298  1.3634  16.579  1.9532  16.031  1.9040  40.645  2.4028 39.968  2.3819 0.6769066      3.383299  
1 1 1 4   10  11 o 50.430  2.1160 25.582  2.1307  24.793  2.9149  26.487  3.1223  49.603  2.9382 51.256  3.0458 -1.652424      4.231991  
1 1 1 4   10  12 o 78.120  2.3274 61.756  3.6363  61.312  5.1174  62.209  5.1678  77.838  3.2873 78.403  3.2957 -0.5651779     4.654829  
1 1 1 4   10  13 o 39.965  1.2326 16.057  0.9840  15.907  1.4232  16.195  1.3620  39.780  1.7889 40.150  1.6962 -0.3696823     2.465202  
1 1 1 4   10  14 o 53.868  1.6166 29.341  1.7415  28.911  2.4429  29.785  2.4832  53.468  2.2844 54.269  2.2879 -0.8007622     3.233127  
1 1 1 4   10  15 o 16.679  0.6618 2.7817  0.2202  2.5208  0.3038  3.0705  0.3197  15.856  0.9581 17.502  0.9133 -1.645875      1.323664  
1 1 1 4   10  16 o 32.928  1.0286 10.874  0.6734  11.437  1.0189  10.438  0.8973  33.670  1.5131 32.187  1.3939 1.483055       2.057266  
1 1 1 4   10  17 o 13.261  0.8796 1.7651  0.2333  1.7651  0.2333  ?       ?       13.261  0.8796 ?       ?      ?              ?         
1 1 1 4   10  18 o 52.016  1.5989 27.612  1.6455  30.329  2.5610  25.701  2.1474  54.087  2.3675 49.945  2.1498 4.141430       3.197862  
1 1 1 4   10  19 o 20.182  1.1042 4.1128  0.4457  4.1128  0.4457  ?       ?       20.182  1.1042 ?       ?      ?              ?         
1 1 1 4   10  20 o 32.135  1.2445 10.733  0.7794  11.107  1.0074  10.174  1.2303  32.956  1.5284 31.314  1.9645 1.641777       2.489068  
1 1 1 4   10  21 o 15.928  1.4442 2.5925  0.3502  2.8092  0.8407  2.5470  0.3852  16.051  2.6188 15.805  1.2184 0.2451563      2.888392  
1 1 1 4   10  22 o 10.583  1.6396 1.3646  0.2105  1.0303  0.6943  1.3985  0.2209  9.4233  3.1414 11.742  0.9408 -2.318545      3.279238  
1 1 1 4   10  23 o 5.5638  2.5789 -0.3103 0.6844  -0.3103 0.6844  ?       ?       5.5638  2.5789 ?       ?      ?              ?         
1 1 1 4   10  24 o 13.195  0.8085 1.8578  0.2019  2.0089  0.2550  1.6033  0.3308  14.020  0.9093 12.370  1.3370 1.649238       1.616937  
1 1 1 4   10  25 o 8.5322  0.9791 0.5846  0.1378  0.4437  0.1523  1.2242  0.3244  6.4061  1.2325 10.658  1.5218 -4.252219      1.958264  
1 1 1 4   10  26 o 4.3142  1.8175 0.0000  0.0000  ?       ?       0.0837  0.2678  ?       ?      4.3142  1.8175 ?              ?         
1 1 1 4   10  27 o 3.8656  1.7164 0.0000  0.0000  ?       ?       -0.0305 0.2664  ?       ?      3.8656  1.7164 ?              ?         
1 1 1 4   10  28 o 3.0643  1.4800 0.0000  0.0000  ?       ?       -0.3385 0.2738  ?       ?      3.0643  1.4800 ?              ?         
1 1 1 4   11  0  o 131.883 5.5537 176.373 14.635  181.123 21.251  172.087 20.186  133.544 7.9564 130.221 7.7506 3.322662       11.10748  
1 1 1 4   11  1  o 83.287  3.4893 67.959  5.6891  78.831  9.2619  61.372  7.2094  88.459  5.2351 78.115  4.6146 10.34360       6.978635  
1 1 1 4   11  2  o 140.956 5.9793 202.916 16.838  208.877 24.502  197.582 23.179  142.870 8.5749 139.041 8.3353 3.829254       11.95851  
1 1 1 4   11  3  o 108.632 3.9129 121.001 8.2339  126.840 10.568  111.982 13.134  112.177 4.7106 105.086 6.2494 7.090492       7.825868  
1 1 1 4   11  4  o 66.919  1.9851 44.910  2.6559  45.313  3.8136  44.530  3.7010  67.209  2.8372 66.630  2.7773 0.5791321      3.970230  
1 1 1 4   11  5  o 62.329  1.8686 38.918  2.3277  37.456  3.2194  40.520  3.3693  61.105  2.6343 63.553  2.6507 -2.448444      3.737142  
1 1 1 4   11  6  o 63.517  1.8793 40.452  2.3853  41.393  3.4599  39.600  3.2930  64.217  2.6939 62.818  2.6211 1.399517       3.758613  
1 1 1 4   11  7  o 58.648  1.7451 34.422  2.0417  35.751  3.0176  33.301  2.7728  59.684  2.5280 57.612  2.4064 2.071613       3.490216  
1 1 1 4   11  8  o 59.093  1.7504 35.031  2.0679  35.531  2.9756  34.564  2.8758  59.498  2.5005 58.687  2.4501 0.8111458      3.500838  
1 1 1 4   11  9  o 69.191  2.0494 48.098  2.8342  46.951  3.9237  49.349  4.0984  68.333  2.8710 70.049  2.9253 -1.715927      4.098814  
1 1 1 4   11  10 o 61.341  1.8233 37.746  2.2313  39.362  3.2980  36.381  3.0301  62.540  2.6367 60.142  2.5191 2.397881       3.646660  
1 1 1 4   11  11 o 36.713  1.1221 12.983  0.7960  15.575  1.3516  11.606  0.9850  39.400  1.7152 34.027  1.4474 5.373302       2.244292  
1 1 1 4   11  12 o 20.058  0.7510 3.9910  0.2939  4.2082  0.4762  3.8572  0.3736  20.491  1.1618 19.625  0.9519 0.8661270      1.501991  
1 1 1 4   11  13 o 46.195  1.3992 21.509  1.2923  21.016  1.8014  22.031  1.8551  45.651  1.9730 46.739  1.9846 -1.087219      2.798422  
1 1 1 4   11  14 o 18.376  0.6960 3.3358  0.2538  2.8611  0.3372  3.9555  0.3853  16.891  0.9983 19.862  0.9700 -2.970995      1.391952  
1 1 1 4   11  15 o 30.341  1.1951 9.1126  0.6873  8.7244  0.8385  9.9073  1.1997  29.424  1.4249 31.259  1.9190 -1.834545      2.390157  
1 1 1 4   11  16 o 46.368  2.0672 22.363  1.9129  22.687  2.8068  22.082  2.6140  46.627  3.0099 46.110  2.8345 0.5171051      4.134468  
1 1 1 4   11  17 o 32.120  1.3612 10.086  0.7371  11.481  1.5748  9.6948  0.8340  33.285  2.3657 30.955  1.3472 2.330290       2.722362  
1 1 1 4   11  18 o 12.424  1.6737 1.4382  0.2094  1.9000  0.8350  1.4072  0.2163  13.023  3.2199 11.824  0.9148 1.198913       3.347381  
1 1 1 4   11  19 o 16.233  0.6634 2.6444  0.2140  2.7678  0.3239  2.5487  0.2852  16.562  0.9779 15.904  0.8966 0.6575041      1.326709  
1 1 1 4   11  20 o 4.7683  1.1616 -0.0783 0.1170  -0.1805 0.1256  0.5961  0.3225  2.1249  1.0204 7.4116  2.0871 -5.286638      2.323197  
1 1 1 4   11  21 o 28.934  1.4071 8.6393  0.8142  8.6393  0.8142  ?       ?       28.934  1.4071 ?       ?      ?              ?         
1 1 1 4   11  22 o 16.307  0.6762 2.5563  0.2127  3.3365  0.3650  2.1551  0.2617  18.064  1.0102 14.551  0.8993 3.512738       1.352483  
1 1 1 4   11  23 o 3.3864  1.0084 0.0321  0.1149  0.0607  0.1447  -0.0168 0.1891  3.3875  1.3716 3.3853  1.4786 0.2202988E-02  2.016824  
1 1 1 4   11  24 o 14.954  1.2992 0.0000  0.0000  ?       ?       2.3624  0.3886  ?       ?      14.954  1.2992 ?              ?         
1 1 1 4   11  25 o 4.3844  1.1659 -0.0375 0.1315  -0.1679 0.1472  0.4792  0.2930  2.3840  1.1340 6.3848  2.0375 -4.000772      2.331779  
1 1 1 4   11  26 o 5.1770  1.0140 0.3392  0.1429  0.5284  0.1654  -0.2172 0.2836  6.9337  1.2372 3.4202  1.6070 3.513487       2.028036  
1 1 1 4   12  0  o 84.050  2.4828 70.945  4.1735  70.437  5.8736  71.464  5.9314  83.746  3.5068 84.354  3.5158 -0.6078033     4.965693  
1 1 1 4   12  1  o 117.567 3.4824 139.450 8.1875  140.484 11.669  138.448 11.491  117.992 4.9447 117.142 4.9048 0.8494110      6.964706  
1 1 1 4   12  2  o 103.473 3.8159 104.648 7.1093  116.823 13.707  100.169 8.3151  107.209 6.3928 99.737  4.1685 7.472054       7.631761  
1 1 1 4   12  3  o 192.104 5.8072 379.290 22.265  395.425 32.794  365.494 30.325  195.770 8.3756 188.438 8.0463 7.331497       11.61443  
1 1 1 4   12  4  o 71.853  2.1311 51.853  3.0616  52.325  4.3918  51.407  4.2704  72.168  3.0428 71.538  2.9847 0.6296463      4.262244  
1 1 1 4   12  5  o 54.263  1.9565 29.858  2.0379  30.650  2.5653  28.504  3.3554  55.281  2.3202 53.245  3.1509 2.036011       3.913008  
1 1 1 4   12  6  o 86.385  2.5604 75.203  4.4234  75.747  6.3003  74.674  6.2119  86.691  3.6337 86.080  3.6082 0.6119690      5.120892  
1 1 1 4   12  7  o 117.961 3.5125 141.143 8.2867  140.706 11.693  141.584 11.746  117.779 4.9639 118.144 4.9710 -0.3645020     7.024999  
1 1 1 4   12  8  o 42.319  1.2729 17.952  1.0770  18.010  1.5461  17.897  1.5010  42.384  1.8239 42.254  1.7761 0.1303596      2.545839  
1 1 1 4   12  9  o 65.672  2.4144 43.037  2.9371  42.104  3.5233  45.164  5.3175  64.654  2.7247 66.690  3.9867 -2.036240      4.828856  
1 1 1 4   12  10 o 28.634  1.4098 8.3018  0.7963  7.8145  1.2110  8.6729  1.0569  27.876  2.1721 29.393  1.7979 -1.517237      2.819644  
1 1 1 4   12  11 o 27.000  1.3743 7.1310  0.6979  7.9404  1.2441  6.7592  0.8431  28.060  2.2168 25.940  1.6251 2.120638       2.748632  
1 1 1 4   12  12 o 31.436  1.4759 8.9680  0.8355  12.392  1.6741  7.8323  0.9641  34.979  2.3930 27.893  1.7282 7.085752       2.951818  
1 1 1 4   12  13 o 27.080  0.8784 7.3740  0.4747  7.2422  0.6912  7.4917  0.6531  26.847  1.2872 27.314  1.1956 -0.4675007     1.756805  
1 1 1 4   12  14 o 28.675  0.9313 8.1874  0.5261  8.7799  0.8297  7.7888  0.6804  29.521  1.4052 27.830  1.2225 1.690971       1.862580  
1 1 1 4   12  15 o 54.055  1.6501 29.908  1.7810  28.696  2.4360  31.300  2.6106  52.900  2.3025 55.210  2.3642 -2.310623      3.300136  
1 1 1 4   12  16 o 16.123  0.6953 2.5131  0.2169  3.0174  0.3671  2.2427  0.2688  17.308  1.0603 14.937  0.8997 2.371345       1.390640  
1 1 1 4   12  17 o 22.420  0.7885 5.0421  0.3489  5.2662  0.5440  4.8854  0.4548  22.826  1.1916 22.014  1.0330 0.8117676      1.577004  
1 1 1 4   12  18 o 14.252  0.8874 0.0000  0.0000  ?       ?       2.0458  0.2529  ?       ?      14.252  0.8874 ?              ?         
1 1 1 4   12  19 o 14.990  0.6784 2.2617  0.2029  2.4037  0.3005  2.1428  0.2750  15.418  0.9744 14.562  0.9443 0.8558168      1.356888  
1 1 1 4   12  21 o 22.476  0.8026 4.8668  0.3418  6.1693  0.6123  4.2771  0.4120  24.471  1.2510 20.482  1.0057 3.988781       1.605139  
1 1 1 4   12  22 o 10.698  0.9281 1.1731  0.1986  1.1731  0.1986  ?       ?       10.698  0.9281 ?       ?      ?              ?         
1 1 1 4   12  23 o 21.138  1.2124 4.6765  0.5125  4.6765  0.5125  ?       ?       21.138  1.2124 ?       ?      ?              ?         
1 1 1 4   12  24 o 11.169  1.0105 0.0000  0.0000  ?       ?       1.2940  0.2257  ?       ?      11.169  1.0105 ?              ?         
1 1 1 4   12  26 o 5.1271  0.8711 0.3035  0.1423  0.6018  0.1644  -0.5882 0.2842  7.5216  1.0928 2.7327  1.3570 4.788970       1.742278  
1 1 1 4   13  0  o 88.107  3.7011 78.282  6.5029  82.131  9.6491  75.079  8.8020  90.059  5.3572 86.155  5.1083 3.903900       7.402263  
1 1 1 4   13  1  o 67.979  2.8525 46.571  3.8780  46.656  5.5111  46.487  5.4579  68.039  4.0500 67.920  4.0179 0.1194839      5.704915  
1 1 1 4   13  2  o 64.467  3.8195 0.0000  0.0000  ?       ?       41.872  4.9246  ?       ?      64.467  3.8195 ?              ?         
1 1 1 4   13  3  o 172.651 7.6263 315.966 26.263  331.105 38.887  303.271 35.611  176.199 11.035 169.103 10.530 7.096085       15.25258  
1 1 1 4   13  4  o 114.266 4.8783 133.999 11.132  129.812 15.256  138.767 16.281  112.412 6.7859 116.121 7.0103 -3.709175      9.756697  
1 1 1 4   13  5  o 119.154 7.2043 146.270 17.168  146.270 17.168  ?       ?       119.154 7.2043 ?       ?      ?              ?         
1 1 1 4   13  6  o 137.611 5.0854 198.053 13.436  187.174 21.977  204.547 16.979  133.872 8.2081 141.350 6.0060 -7.477661      10.17082  
1 1 1 4   13  7  o 47.778  1.4324 22.906  1.3684  23.035  1.9608  22.784  1.9106  47.907  2.0465 47.649  2.0048 0.2574959      2.864859  
1 1 1 4   13  8  o 37.732  1.1551 14.247  0.8707  13.604  1.1982  14.966  1.2675  36.832  1.6266 38.631  1.6406 -1.798981      2.310250  
1 1 1 4   13  9  o 83.504  2.4994 70.897  4.1738  71.295  5.9487  70.512  5.8577  83.727  3.5524 83.280  3.5168 0.4469986      4.998769  
1 1 1 4   13  10 o 17.493  0.9033 0.0000  0.0000  ?       ?       3.0645  0.3160  ?       ?      17.493  0.9033 ?              ?         
1 1 1 4   13  11 o 26.241  1.1535 0.0000  0.0000  ?       ?       6.9079  0.6054  ?       ?      26.241  1.1535 ?              ?         
1 1 1 4   13  12 o 37.710  1.1654 14.274  0.8750  14.971  1.3126  13.717  1.1738  38.524  1.7036 36.896  1.5907 1.628418       2.330737  
1 1 1 4   13  13 o 31.838  1.3747 0.0000  0.0000  ?       ?       10.211  0.8754  ?       ?      31.838  1.3747 ?              ?         
1 1 1 4   13  14 o 43.436  1.3316 19.157  1.1544  19.657  1.6961  18.727  1.5757  43.944  1.9298 42.928  1.8353 1.016071       2.663151  
1 1 1 4   13  15 o 4.4953  1.3301 0.2073  0.1279  0.2073  0.1279  ?       ?       4.4953  1.3301 ?       ?      ?              ?         
1 1 1 4   13  16 o 25.327  0.8638 6.4647  0.4337  6.6453  0.6625  6.3292  0.5737  25.618  1.2930 25.035  1.1458 0.5835285      1.727619  
1 1 1 4   13  17 o 7.7635  0.7951 0.5117  0.1093  0.3100  0.1289  1.0298  0.2066  5.4259  1.2177 10.101  1.0226 -4.675084      1.590117  
1 1 1 4   13  18 o 19.623  0.7462 3.8079  0.2848  4.2855  0.4708  3.5322  0.3577  20.549  1.1456 18.697  0.9565 1.851582       1.492412  
1 1 1 4   13  19 o 7.2847  0.8533 0.5450  0.1140  0.5333  0.1390  0.5693  0.1993  7.2508  0.9583 7.3186  1.4122 -0.6784010E-01 1.706615  
1 1 1 4   13  20 o 12.023  0.8745 1.4654  0.2103  1.4654  0.2103  ?       ?       12.023  0.8745 ?       ?      ?              ?         
1 1 1 4   13  21 o 14.852  0.6741 2.2623  0.2000  2.1251  0.2824  2.4003  0.2832  14.389  0.9813 15.315  0.9245 -0.9254322     1.348149  
1 1 1 4   13  22 o 19.661  0.9782 4.0279  0.3819  4.7108  0.5791  3.5023  0.5080  21.125  1.3707 18.197  1.3959 2.928135       1.956340  
1 1 1 4   13  23 o 15.694  0.9373 2.5874  0.2886  3.3369  0.4303  1.9742  0.3892  17.818  1.2074 13.570  1.4340 4.247436       1.874601  
1 1 1 4   13  24 o 8.8245  1.8112 0.0000  0.0000  ?       ?       0.9020  0.3087  ?       ?      8.8245  1.8112 ?              ?         
1 1 1 4   13  25 o 6.0094  1.7014 0.0000  0.0000  ?       ?       0.4223  0.2137  ?       ?      6.0094  1.7014 ?              ?         
1 1 1 4   14  0  o 90.547  2.6848 82.625  4.8618  82.447  6.8536  82.804  6.8980  90.450  3.7886 90.643  3.8050 -0.1925964     5.369509  
1 1 1 4   14  1  o 90.563  2.6842 82.540  4.8545  85.326  7.1022  80.097  6.6506  91.982  3.8607 89.144  3.7303 2.838051       5.368382  
1 1 1 4   14  2  o 100.296 3.6941 100.590 6.8203  106.496 12.505  98.090  8.1370  102.054 6.1267 98.538  4.1289 3.516617       7.388127  
1 1 1 4   14  3  o 22.639  1.0075 0.0000  0.0000  ?       ?       5.1284  0.4562  ?       ?      22.639  1.0075 ?              ?         
1 1 1 4   14  4  o 19.286  0.9356 0.0000  0.0000  ?       ?       3.7216  0.3609  ?       ?      19.286  0.9356 ?              ?         
1 1 1 4   14  5  o 67.780  2.0128 46.249  2.7285  46.163  3.8645  46.334  3.8528  67.716  2.8535 67.843  2.8395 -0.1268311     4.025574  
1 1 1 4   14  6  o 84.534  2.5212 72.266  4.2587  70.291  5.8737  74.454  6.1836  83.330  3.5244 85.737  3.6061 -2.407303      5.042364  
1 1 1 4   14  8  o 68.814  2.0635 47.930  2.8374  46.398  3.9111  49.632  4.1225  67.664  2.8901 69.964  2.9461 -2.299965      4.127009  
1 1 1 4   14  9  o 40.729  1.2591 16.651  1.0217  17.141  1.5219  16.250  1.3784  41.263  1.8441 40.194  1.7147 1.068493       2.518154  
1 1 1 4   14  10 o 39.410  1.2020 15.649  0.9469  15.648  1.3619  15.650  1.3174  39.404  1.7281 39.416  1.6712 -0.1253510E-01 2.403994  
1 1 1 4   14  11 f 62.861  1.9027 40.429  2.3921  40.212  3.3833  40.646  3.3825  62.689  2.6985 63.034  2.6831 -0.3454208     3.805369  
1 1 1 4   14  12 o 28.499  0.9344 8.0941  0.5230  8.6231  0.8325  7.7491  0.6722  29.244  1.4233 27.754  1.2110 1.489918       1.868792  
1 1 1 4   14  13 o 23.279  0.8002 5.4319  0.3683  5.5898  0.5690  5.3180  0.4831  23.559  1.2075 22.999  1.0503 0.5601006      1.600373  
1 1 1 4   14  14 o 33.512  1.0652 11.378  0.7110  11.594  1.0584  11.201  0.9599  33.781  1.5666 33.243  1.4437 0.5371819      2.130375  
1 1 1 4   14  15 o 5.9230  0.9669 0.3806  0.1094  0.4201  0.1333  0.2988  0.1916  6.4552  1.0324 5.3907  1.6351 1.064474       1.933761  
1 1 1 4   14  16 o 10.442  0.6407 1.0065  0.1279  0.7841  0.1559  1.4658  0.2239  8.8238  0.8832 12.060  0.9284 -3.236411      1.281410  
1 1 1 4   14  17 o 17.032  0.9171 0.0000  0.0000  ?       ?       2.9286  0.3124  ?       ?      17.032  0.9171 ?              ?         
1 1 1 4   14  18 o 15.027  0.8190 2.2490  0.2339  2.1331  0.2858  2.4841  0.4070  14.497  0.9856 15.557  1.3082 -1.059803      1.637917  
1 1 1 4   14  19 o 4.3224  1.4815 0.1802  0.1544  0.1802  0.1544  ?       ?       4.3224  1.4815 ?       ?      ?              ?         
1 1 1 4   14  20 o 4.4541  1.0886 0.1570  0.1169  0.0739  0.1434  0.3214  0.2017  3.4685  1.3808 5.4398  1.6832 -1.971266      2.177103  
1 1 1 4   14  21 o 15.764  0.6983 2.5560  0.2199  2.4405  0.3131  2.6683  0.3088  15.400  1.0167 16.129  0.9574 -0.7286940     1.396513  
1 1 1 4   14  22 o 11.667  0.7437 1.3852  0.1719  1.6593  0.2648  1.1857  0.2259  12.647  1.0467 10.687  1.0569 1.959982       1.487491  
1 1 1 4   14  23 o 6.3817  0.9946 0.4642  0.1451  0.8177  0.2011  0.0799  0.2096  8.8244  1.1392 3.9390  1.6306 4.885479       1.989135  
1 1 1 4   14  24 o 3.5866  1.5706 0.0000  0.0000  ?       ?       -0.0058 0.2146  ?       ?      3.5866  1.5706 ?              ?         
1 1 1 4   14  25 o 6.2284  1.2890 0.4642  0.1539  0.4667  0.1733  0.4549  0.3347  6.4063  1.3915 6.0504  2.1702 0.3558955      2.577943  
1 1 1 4   15  0  o 119.147 3.5573 143.955 8.4722  146.964 12.225  141.174 11.752  120.328 5.0798 117.967 4.9812 2.360672       7.114521  
1 1 1 4   15  1  f 114.064 3.4565 131.559 7.8600  136.769 11.674  127.240 10.631  116.076 5.0286 112.051 4.7436 4.025177       6.912938  
1 1 1 4   15  2  f 27.990  1.2030 0.0000  0.0000  ?       ?       7.8422  0.6734  ?       ?      27.990  1.2030 ?              ?         
1 1 1 4   15  3  o 106.500 3.1865 115.368 6.7861  116.338 9.7028  114.438 9.4945  106.926 4.5372 106.074 4.4754 0.8518372      6.373024  
1 1 1 4   15  4  o 78.406  2.3308 62.122  3.6544  62.722  5.2214  61.546  5.1164  78.772  3.3142 78.039  3.2781 0.7326126      4.661569  
1 1 1 4   15  5  o 67.964  2.0552 46.276  2.7744  49.565  4.2289  43.791  3.6760  70.043  3.0188 65.886  2.7897 4.156662       4.110408  
1 1 1 4   15  6  o 65.580  1.9539 43.478  2.5624  42.972  3.5927  44.001  3.6558  65.194  2.7554 65.966  2.7710 -0.7718735     3.907756  
1 1 1 4   15  7  o 17.908  0.9034 0.0000  0.0000  ?       ?       3.2116  0.3235  ?       ?      17.908  0.9034 ?              ?         
1 1 1 4   15  8  o 107.668 3.3240 121.795 7.1576  121.156 10.087  122.442 10.159  107.388 4.6963 107.947 4.7054 -0.5584106     6.647958  
1 1 1 4   15  9  o 14.280  0.6562 1.9497  0.1820  2.4524  0.3055  1.6733  0.2265  15.639  0.9767 12.921  0.8766 2.717692       1.312373  
1 1 1 4   15  10 f 28.317  0.9061 8.0462  0.5110  8.2601  0.7626  7.8719  0.6884  28.651  1.3308 27.983  1.2300 0.6688404      1.812131  
1 1 1 4   15  11 o 52.095  1.5874 27.702  1.6510  28.566  2.4209  26.951  2.2575  52.829  2.2912 51.362  2.1977 1.467319       3.174816  
1 1 1 4   15  12 o 22.712  1.0439 0.0000  0.0000  ?       ?       5.1874  0.4742  ?       ?      22.712  1.0439 ?              ?         
1 1 1 4   15  13 o 43.958  1.9263 20.176  1.6878  21.356  2.5148  19.210  2.2767  45.072  2.7897 42.844  2.6570 2.227531       3.852545  
1 1 1 4   15  14 o 8.2282  0.9451 0.6416  0.1312  0.5902  0.1494  0.8149  0.2743  7.6533  0.9762 8.8031  1.6186 -1.149862      1.890151  
1 1 1 4   15  15 o 13.986  0.6529 1.9693  0.1825  2.0836  0.2627  1.8628  0.2536  14.379  0.9135 13.593  0.9330 0.7855997      1.305751  
1 1 1 4   15  16 o 18.702  0.7346 3.5025  0.2697  3.7422  0.4300  3.3471  0.3463  19.205  1.1195 18.199  0.9514 1.005907       1.469175  
1 1 1 4   15  17 o 10.763  0.6841 1.1796  0.1465  1.2282  0.2000  1.1233  0.2152  11.012  0.9080 10.513  1.0234 0.4987650      1.368135  
1 1 1 4   15  18 o 18.113  0.7377 3.2530  0.2596  3.7191  0.4314  2.9885  0.3250  19.073  1.1309 17.153  0.9474 1.919983       1.475311  
1 1 1 4   15  19 o 5.3461  0.9221 0.3131  0.1261  0.5618  0.1629  -0.0592 0.1993  7.3782  1.1040 3.3140  1.4773 4.064204       1.844199  
1 1 1 4   15  20 o 15.679  1.0412 2.5317  0.3265  2.5317  0.3265  ?       ?       15.679  1.0412 ?       ?      ?              ?         
1 1 1 4   15  21 o 15.070  0.8703 2.4104  0.2555  2.5070  0.3311  2.2679  0.4019  15.539  1.0652 14.601  1.3765 0.9387875      1.740513  
1 1 1 4   15  22 o 11.535  1.8375 1.8132  0.3445  1.5030  0.8036  1.8830  0.3813  9.8644  3.3795 13.206  1.4436 -3.341259      3.674916  
1 1 1 4   15  23 o 6.4365  2.9314 0.1931  0.8350  0.1931  0.8350  ?       ?       6.4365  2.9314 ?       ?      ?              ?         
1 1 1 4   16  0  o 44.768  1.3414 20.101  1.2010  19.842  1.6904  20.365  1.7067  44.476  1.9003 45.059  1.8938 -0.5831451     2.682893  
1 1 1 4   16  1  o 63.180  2.3025 40.727  2.7775  38.887  4.6253  41.764  3.4735  61.955  3.7328 64.405  2.6966 -2.450451      4.604920  
1 1 1 4   16  2  o 47.882  1.4398 22.960  1.3766  21.918  1.8819  24.160  2.0188  46.718  2.0141 49.045  2.0581 -2.327183      2.879639  
1 1 1 4   16  3  o 71.298  2.1226 51.366  3.0264  51.707  4.3181  51.037  4.2429  71.526  3.0186 71.070  2.9850 0.4566498      4.245244  
1 1 1 4   16  4  o 74.696  2.7595 56.744  3.8585  56.189  4.6871  57.911  6.7964  74.418  3.1491 74.975  4.5324 -0.5563278     5.519065  
1 1 1 4   16  5  o 33.937  1.0524 11.562  0.7132  11.568  1.0378  11.557  0.9817  33.941  1.5288 33.932  1.4466 0.9288788E-02  2.104736  
1 1 1 4   16  6  o 39.729  1.7371 15.886  1.3802  15.886  1.3802  ?       ?       39.729  1.7371 ?       ?      ?              ?         
1 1 1 4   16  7  o 43.338  1.8403 19.123  1.5950  19.290  2.2703  18.959  2.2412  43.524  2.6081 43.152  2.5969 0.3714485      3.680515  
1 1 1 4   16  8  o 21.097  0.9397 4.4773  0.3963  4.6124  0.5595  4.3413  0.5615  21.419  1.3061 20.776  1.3514 0.6428699      1.879392  
1 1 1 4   16  9  o 34.324  1.4678 11.951  1.0060  12.473  1.4740  11.497  1.3764  35.015  2.1048 33.632  2.0462 1.382408       2.935518  
1 1 1 4   16  10 o 48.223  2.0591 0.0000  0.0000  ?       ?       23.726  1.9859  ?       ?      48.223  2.0591 ?              ?         
1 1 1 4   16  11 o 5.3872  1.5536 0.0000  0.0000  ?       ?       0.3009  0.1766  ?       ?      5.3872  1.5536 ?              ?         
1 1 1 4   16  12 o 11.786  0.6204 1.3890  0.1453  1.3355  0.1935  1.4582  0.2201  11.529  0.8392 12.042  0.9140 -0.5129223     1.240863  
1 1 1 4   16  13 o 22.655  1.0524 0.0000  0.0000  ?       ?       5.1780  0.4769  ?       ?      22.655  1.0524 ?              ?         
1 1 1 4   16  14 f 17.273  0.9257 0.0000  0.0000  ?       ?       3.0082  0.3198  ?       ?      17.273  0.9257 ?              ?         
1 1 1 4   16  15 o 15.718  0.9133 0.0000  0.0000  ?       ?       2.4955  0.2871  ?       ?      15.718  0.9133 ?              ?         
1 1 1 4   16  16 o 10.159  0.9505 1.0468  0.1931  1.0468  0.1931  ?       ?       10.159  0.9505 ?       ?      ?              ?         
1 1 1 4   16  17 o 14.350  0.8354 2.1111  0.2247  2.1118  0.2739  2.1097  0.3927  14.416  0.9501 14.285  1.3744 0.1309328      1.670858  
1 1 1 4   16  18 o 4.7255  2.3295 -1.3522 0.7955  -1.3522 0.7955  ?       ?       4.7255  2.3295 ?       ?      ?              ?         
1 1 1 4   16  19 o 5.7459  1.5739 0.3273  0.2083  -0.6390 0.8108  0.3956  0.2156  5.5272  2.6394 5.9646  1.7152 -0.4374557     3.147740  
1 1 1 4   16  20 o 5.1681  0.9293 0.1072  0.1275  -0.1845 0.1565  0.6835  0.2200  2.4442  1.1654 7.8919  1.4478 -5.447678      1.858586  
1 1 1 4   16  21 o 8.1088  0.9642 0.7318  0.1480  0.9126  0.2051  0.5356  0.2137  9.3404  1.0980 6.8773  1.5852 2.463089       1.928308  
1 1 1 4   17  0  o 73.958  3.1420 55.935  4.6458  56.911  6.6834  55.023  6.4623  74.568  4.4814 73.349  4.4052 1.218819       6.284049  
1 1 1 4   17  1  o 41.179  2.4539 0.0000  0.0000  ?       ?       17.096  2.0210  ?       ?      41.179  2.4539 ?              ?         
1 1 1 4   17  2  o 31.853  1.3495 10.116  0.8542  10.996  1.3005  9.4475  1.1327  33.056  1.9672 30.651  1.8478 2.405136       2.698918  
1 1 1 4   17  3  o 32.386  1.0005 10.480  0.6446  10.973  0.9715  10.091  0.8616  33.060  1.4692 31.713  1.3584 1.346954       2.000956  
1 1 1 4   17  4  o 43.500  2.6272 0.0000  0.0000  ?       ?       19.210  2.2856  ?       ?      43.500  2.6272 ?              ?         
1 1 1 4   17  5  o 38.748  1.1817 15.123  0.9156  14.792  1.2866  15.464  1.3034  38.316  1.6789 39.180  1.6633 -0.8636017     2.363344  
1 1 1 4   17  6  o 27.359  0.8897 7.5324  0.4858  7.3246  0.7049  7.7203  0.6703  26.994  1.3057 27.724  1.2089 -0.7298431     1.779391  
1 1 1 4   17  7  o 13.876  0.8598 0.0000  0.0000  ?       ?       1.9308  0.2386  ?       ?      13.876  0.8598 ?              ?         
1 1 1 4   17  8  o 7.7579  0.7135 0.6027  0.1072  0.5971  0.1353  0.6122  0.1757  7.7137  0.8768 7.8021  1.1259 -0.8841610E-01 1.427074  
1 1 1 4   17  9  o 21.674  0.7465 4.7279  0.3230  4.6497  0.4683  4.7989  0.4462  21.499  1.0892 21.850  1.0210 -0.3501930     1.492939  
1 1 1 4   17  10 o 29.554  0.9652 8.7817  0.5634  9.2025  0.8765  8.4853  0.7356  30.129  1.4545 28.978  1.2692 1.150898       1.930424  
1 1 1 4   17  11 o 17.336  0.9148 0.0000  0.0000  ?       ?       3.0234  0.3172  ?       ?      17.336  0.9148 ?              ?         
1 1 1 4   17  12 o 24.978  1.0179 6.3639  0.4916  6.4287  0.6225  6.2566  0.8013  25.201  1.2350 24.755  1.6185 0.4466400      2.035841  
1 1 1 4   17  13 o 12.759  1.8432 1.5103  0.3177  2.1662  0.9278  1.4232  0.3381  13.707  3.3972 11.811  1.4314 1.896141       3.686435  
1 1 1 4   17  14 o 17.555  1.6315 3.2528  0.3261  3.4095  1.0351  3.2355  0.3436  17.230  3.1183 17.881  0.9608 -0.6507416     3.262926  
1 1 1 4   17  15 o 21.802  1.0589 0.0000  0.0000  ?       ?       4.8395  0.4617  ?       ?      21.802  1.0589 ?              ?         
1 1 1 4   17  16 o 16.485  0.7310 2.7381  0.2359  2.9440  0.3798  2.6087  0.3010  16.954  1.1200 16.016  0.9399 0.9384804      1.462062  
1 1 1 4   17  17 o 11.936  0.9199 1.4579  0.2196  1.4579  0.2196  ?       ?       11.936  0.9199 ?       ?      ?              ?         
1 1 1 4   17  18 o 13.389  0.7435 1.7781  0.1939  2.4720  0.3064  1.3140  0.2505  15.510  0.9876 11.268  1.1117 4.242260       1.487051  
1 1 1 4   17  19 o 9.8693  0.8253 1.0458  0.1581  1.2201  0.2132  0.8332  0.2354  10.871  0.9808 8.8681  1.3275 2.002450       1.650535  
1 1 1 4   17  20 o 4.2001  1.1086 0.0702  0.1363  -0.0918 0.1725  0.3393  0.2224  2.9054  1.3257 5.4947  1.7773 -2.589374      2.217232  
1 1 1 4   17  21 o 4.9584  1.1931 0.2684  0.1390  0.2605  0.1767  0.2811  0.2252  4.8472  1.5846 5.0696  1.7840 -0.2223520     2.386162  
1 1 1 4   17  22 o 4.2678  1.8323 0.0000  0.0000  ?       ?       0.0787  0.2811  ?       ?      4.2678  1.8323 ?              ?         
1 1 1 4   18  0  o 85.552  2.5815 74.815  4.4075  77.772  6.4941  72.290  6.0012  87.070  3.7292 84.034  3.5707 3.036530       5.163045  
1 1 1 4   18  1  o 24.071  0.9048 5.8458  0.4208  5.6878  0.6860  5.9411  0.5328  23.798  1.4413 24.344  1.0943 -0.5462608     1.809677  
1 1 1 4   18  2  o 25.559  1.1329 0.0000  0.0000  ?       ?       6.5531  0.5791  ?       ?      25.559  1.1329 ?              ?         
1 1 1 4   18  3  o 33.873  1.4481 0.0000  0.0000  ?       ?       11.541  0.9810  ?       ?      33.873  1.4481 ?              ?         
1 1 1 4   18  4  o 14.887  0.8554 0.0000  0.0000  ?       ?       2.2212  0.2547  ?       ?      14.887  0.8554 ?              ?         
1 1 1 4   18  6  o 24.372  1.1066 0.0000  0.0000  ?       ?       5.9720  0.5394  ?       ?      24.372  1.1066 ?              ?         
1 1 1 4   18  7  o 30.895  1.5516 9.3452  0.9373  7.3474  1.1957  12.529  1.5095  26.785  2.2319 35.005  2.1561 -8.220142      3.103279  
1 1 1 4   18  8  o 20.899  1.4205 4.4637  0.5204  4.5019  1.0198  4.4502  0.6051  20.836  2.4471 20.961  1.4433 -0.1250000     2.841054  
1 1 1 4   18  9  o 15.885  1.3651 2.0438  0.2404  3.3248  0.9205  1.9500  0.2491  17.843  2.5796 13.927  0.8941 3.915306       2.730190  
1 1 1 4   18  10 o 35.312  1.5311 0.0000  0.0000  ?       ?       12.704  1.0813  ?       ?      35.312  1.5311 ?              ?         
1 1 1 4   18  11 o 23.943  1.0977 0.0000  0.0000  ?       ?       5.7961  0.5256  ?       ?      23.943  1.0977 ?              ?         
1 1 1 4   18  12 o 5.8105  0.9997 0.3701  0.1135  0.4134  0.1427  0.2956  0.1870  6.2843  1.1790 5.3366  1.6148 0.9477201      1.999358  
1 1 1 4   18  13 o 12.617  0.9358 0.0000  0.0000  ?       ?       1.6118  0.2361  ?       ?      12.617  0.9358 ?              ?         
1 1 1 4   18  14 o 18.994  1.1433 3.6840  0.4343  3.6840  0.4343  ?       ?       18.994  1.1433 ?       ?      ?              ?         
1 1 1 4   18  15 o 13.052  0.7023 1.7275  0.1823  2.0031  0.2698  1.4959  0.2473  14.011  0.9629 12.092  1.0227 1.918267       1.404649  
1 1 1 4   18  17 o 21.718  1.1049 0.0000  0.0000  ?       ?       4.8895  0.4799  ?       ?      21.718  1.1049 ?              ?         
1 1 1 4   18  18 o 8.8943  1.0030 0.9316  0.1604  1.6055  0.2311  0.3045  0.2229  12.489  0.9252 5.2997  1.7800 7.189113       2.006100  
1 1 1 4   18  19 f 10.258  1.1948 0.0000  0.0000  ?       ?       1.1100  0.2451  ?       ?      10.258  1.1948 ?              ?         
1 1 1 4   18  21 o 5.4297  1.1110 0.3743  0.1568  0.5538  0.1858  -0.0698 0.2922  7.0141  1.3735 3.8453  1.7466 3.168867       2.221975  
1 1 1 4   19  0  o 27.032  1.3000 7.3847  0.6941  7.3224  1.0666  7.4305  0.9141  26.912  1.9816 27.151  1.6833 -0.2391930     2.600064  
1 1 1 4   19  1  o 23.129  1.3028 5.4744  0.5902  4.2050  0.8334  6.7512  0.8358  20.377  2.0449 25.881  1.6148 -5.503689      2.605621  
1 1 1 4   19  2  o 7.9174  1.4031 0.8855  0.1822  -0.2324 0.6341  0.9861  0.1902  5.9202  2.6371 9.9146  0.9594 -3.994394      2.806222  
1 1 1 4   19  3  o 23.978  0.9660 5.8280  0.4595  6.1512  0.6227  5.4418  0.6808  24.725  1.2592 23.230  1.4652 1.494766       1.931995  
1 1 1 4   19  4  o 28.115  1.2282 0.0000  0.0000  ?       ?       7.9590  0.6906  ?       ?      28.115  1.2282 ?              ?         
1 1 1 4   19  5  o 35.556  1.5233 0.0000  0.0000  ?       ?       12.785  1.0832  ?       ?      35.556  1.5233 ?              ?         
1 1 1 4   19  6  o 27.688  1.2145 0.0000  0.0000  ?       ?       7.7348  0.6726  ?       ?      27.688  1.2145 ?              ?         
1 1 1 4   19  7  o 20.058  0.9868 0.0000  0.0000  ?       ?       4.0492  0.3959  ?       ?      20.058  0.9868 ?              ?         
1 1 1 4   19  8  o 8.2415  1.0926 0.0000  0.0000  ?       ?       0.6855  0.1801  ?       ?      8.2415  1.0926 ?              ?         
1 1 1 4   19  9  o 12.067  0.9072 0.0000  0.0000  ?       ?       1.4659  0.2189  ?       ?      12.067  0.9072 ?              ?         
1 1 1 4   19  10 o 39.360  1.7086 0.0000  0.0000  ?       ?       15.936  1.3451  ?       ?      39.360  1.7086 ?              ?         
1 1 1 4   19  11 o 18.337  0.7279 3.3558  0.2607  3.6392  0.4233  3.1825  0.3310  18.930  1.1179 17.744  0.9326 1.186193       1.455838  
1 1 1 4   19  12 f 10.607  0.6797 1.1500  0.1421  1.3811  0.2020  0.9238  0.1999  11.684  0.8646 9.5297  1.0490 2.154216       1.359348  
1 1 1 4   19  13 o 8.9577  0.7346 0.7826  0.1282  0.6742  0.1605  0.9735  0.2129  8.1451  0.9854 9.7702  1.0896 -1.625086      1.469105  
1 1 1 4   19  14 o 11.157  1.0324 0.0000  0.0000  ?       ?       1.2781  0.2304  ?       ?      11.157  1.0324 ?              ?         
1 1 1 4   19  15 o 9.6060  0.7573 0.9456  0.1437  0.9068  0.1876  1.0008  0.2237  9.3891  0.9989 9.8229  1.1386 -0.4337997     1.514679  
1 1 1 4   19  16 o 24.107  1.1761 0.0000  0.0000  ?       ?       6.0703  0.5670  ?       ?      24.107  1.1761 ?              ?         
1 1 1 4   19  17 o 13.571  1.0960 1.9201  0.2975  1.9201  0.2975  ?       ?       13.571  1.0960 ?       ?      ?              ?         
1 1 1 4   19  18 o 10.968  1.0720 0.0000  0.0000  ?       ?       1.2566  0.2351  ?       ?      10.968  1.0720 ?              ?         
1 1 1 4   19  19 f 12.869  1.0177 0.0000  0.0000  ?       ?       1.7276  0.2619  ?       ?      12.869  1.0177 ?              ?         
1 1 1 4   19  20 o 5.4901  1.0888 0.3730  0.1380  0.5083  0.1732  0.1378  0.2283  6.7336  1.3334 4.2466  1.7216 2.486974       2.177628  
1 1 1 4   20  0  f 33.145  1.3060 10.989  0.8412  7.7782  1.1239  15.080  1.2686  27.664  2.0313 38.627  1.6422 -10.96311      2.612040  
1 1 1 4   20  1  o 20.459  0.9521 0.0000  0.0000  ?       ?       4.2028  0.3896  ?       ?      20.459  0.9521 ?              ?         
1 1 1 4   20  3  o 14.141  0.8836 2.0077  0.2499  2.0077  0.2499  ?       ?       14.141  0.8836 ?       ?      ?              ?         
1 1 1 4   20  4  o 15.239  0.8690 0.0000  0.0000  ?       ?       2.3334  0.2648  ?       ?      15.239  0.8690 ?              ?         
1 1 1 4   20  5  o 10.024  0.6999 1.0340  0.1370  1.2305  0.1884  0.8132  0.1996  11.066  0.8510 8.9813  1.1114 2.084846       1.399793  
1 1 1 4   20  6  o 47.014  2.0321 0.0000  0.0000  ?       ?       22.802  1.9107  ?       ?      47.014  2.0321 ?              ?         
1 1 1 4   20  7  o 17.970  0.6949 3.2502  0.2487  3.2956  0.3703  3.2129  0.3356  18.078  1.0242 17.862  0.9393 0.2164268      1.389708  
1 1 1 4   20  8  o 16.591  0.9344 0.0000  0.0000  ?       ?       2.7759  0.3101  ?       ?      16.591  0.9344 ?              ?         
1 1 1 4   20  9  o 22.072  1.0521 0.0000  0.0000  ?       ?       4.9330  0.4644  ?       ?      22.072  1.0521 ?              ?         
1 1 1 4   20  10 o 16.075  0.9019 0.0000  0.0000  ?       ?       2.6142  0.2899  ?       ?      16.075  0.9019 ?              ?         
1 1 1 4   20  12 o 10.411  0.9244 1.2065  0.1730  1.5692  0.2331  0.7621  0.2580  12.420  0.9383 8.4024  1.5931 4.017644       1.848891  
1 1 1 4   20  13 o 9.2861  1.0009 0.9848  0.1647  1.1327  0.2064  0.7253  0.2733  10.510  0.9819 8.0626  1.7444 2.446882       2.001764  
1 1 1 4   20  15 o 21.755  1.0978 0.0000  0.0000  ?       ?       4.9239  0.4777  ?       ?      21.755  1.0978 ?              ?         
1 1 1 4   20  16 f 3.9684  1.1397 0.0973  0.1408  0.1054  0.1889  0.0871  0.2114  3.9426  1.5792 3.9943  1.6437 -0.5174685E-01 2.279389  
1 1 1 4   20  17 o 9.8496  1.2314 0.0000  0.0000  ?       ?       1.0299  0.2426  ?       ?      9.8496  1.2314 ?              ?         
1 1 1 4   20  18 o 7.0292  1.0393 0.4892  0.1457  0.2511  0.1815  0.9200  0.2442  4.8026  1.6063 9.2557  1.3193 -4.453090      2.078657  
1 1 1 4   20  19 o 11.192  2.0485 1.5501  0.3644  2.4889  0.9528  1.3893  0.3944  11.502  3.6745 10.882  1.8119 0.6199245      4.096971  
1 1 1 4   21  0  o 25.298  0.9646 6.1891  0.4418  7.1142  0.8495  5.8463  0.5172  26.492  1.6034 24.105  1.0728 2.386457       1.929221  
1 1 1 4   21  1  o 27.556  1.2137 0.0000  0.0000  ?       ?       7.6632  0.6689  ?       ?      27.556  1.2137 ?              ?         
1 1 1 4   21  2  o 7.6997  0.7365 0.5150  0.0997  0.2841  0.1195  1.0448  0.1810  5.2042  1.1756 10.195  0.8876 -4.991028      1.473047  
1 1 1 4   21  3  o 17.872  0.9321 0.0000  0.0000  ?       ?       3.2132  0.3332  ?       ?      17.872  0.9321 ?              ?         
1 1 1 4   21  4  o 27.182  1.2066 0.0000  0.0000  ?       ?       7.4746  0.6559  ?       ?      27.182  1.2066 ?              ?         
1 1 1 4   21  5  o 27.044  1.2337 0.0000  0.0000  ?       ?       7.4046  0.6673  ?       ?      27.044  1.2337 ?              ?         
1 1 1 4   21  7  o 11.826  0.9206 1.3949  0.1944  2.3243  0.3054  0.7616  0.2521  15.161  1.0074 8.4921  1.5412 6.668606       1.841242  
1 1 1 4   21  8  o 16.135  0.8721 2.3300  0.2635  3.8887  0.4805  1.6596  0.3151  19.519  1.2309 12.750  1.2358 6.768861       1.744210  
1 1 1 4   21  9  o 11.781  0.6837 1.4014  0.1596  1.6911  0.2345  1.1517  0.2177  12.919  0.9075 10.642  1.0230 2.276371       1.367492  
1 1 1 4   21  10 o 20.511  0.8149 4.1297  0.3171  4.8521  0.5603  3.7891  0.3847  21.720  1.2897 19.302  0.9964 2.418041       1.629811  
1 1 1 4   21  11 o 5.2467  1.0717 0.2956  0.1132  0.2966  0.1362  0.2933  0.2037  5.2357  1.3040 5.2578  1.7011 -0.2205086E-01 2.143417  
1 1 1 4   21  12 o 11.272  1.0737 0.0000  0.0000  ?       ?       1.3137  0.2421  ?       ?      11.272  1.0737 ?              ?         
1 1 1 4   21  13 o 15.796  0.9915 0.0000  0.0000  ?       ?       2.5685  0.3132  ?       ?      15.796  0.9915 ?              ?         
1 1 1 4   21  14 o 10.906  3.7110 1.8822  0.9689  1.8822  0.9689  ?       ?       10.906  3.7110 ?       ?      ?              ?         
1 1 1 4   21  15 o 8.2597  2.1271 0.6247  0.3439  1.7144  0.9109  0.4435  0.3714  10.268  3.5904 6.2518  2.2820 4.015729       4.254179  
1 1 1 4   21  16 o 7.3172  2.1094 0.4087  0.3386  1.6386  0.9698  0.2379  0.3614  9.3800  3.6279 5.2543  2.1535 4.125747       4.218873  
1 1 1 4   21  17 o 5.1463  1.5842 0.3045  0.1790  0.3045  0.1790  ?       ?       5.1463  1.5842 ?       ?      ?              ?         
1 1 1 4   21  18 o 7.6515  0.9914 0.7064  0.1582  1.2994  0.2264  0.1411  0.2211  11.090  1.0209 4.2134  1.6999 6.876095       1.982857  
1 1 1 4   22  0  o 28.898  1.2486 8.4855  0.7188  9.0683  1.0763  8.0162  0.9657  29.773  1.8074 28.022  1.7232 1.751637       2.497195  
1 1 1 4   22  1  f 18.234  0.8487 3.2255  0.3026  4.0686  0.4956  2.7245  0.3820  20.050  1.2360 16.418  1.1634 3.631479       1.697366  
1 1 1 4   22  2  o 11.418  0.7155 1.3219  0.1614  1.5708  0.2300  1.0803  0.2266  12.491  0.9207 10.345  1.0954 2.146696       1.430922  
1 1 1 4   22  3  o 27.413  1.2209 0.0000  0.0000  ?       ?       7.6167  0.6694  ?       ?      27.413  1.2209 ?              ?         
1 1 1 4   22  4  o 21.271  1.0460 0.0000  0.0000  ?       ?       4.5732  0.4450  ?       ?      21.271  1.0460 ?              ?         
1 1 1 4   22  5  o 6.5705  1.0159 0.4369  0.1335  0.4369  0.1335  ?       ?       6.5705  1.0159 ?       ?      ?              ?         
1 1 1 4   22  6  o 10.299  0.6749 1.0386  0.1363  0.9027  0.1731  1.2603  0.2210  9.4462  0.9162 11.151  0.9911 -1.704635      1.349735  
1 1 1 4   22  7  o 5.9406  1.2670 0.3753  0.1461  0.3753  0.1461  ?       ?       5.9406  1.2670 ?       ?      ?              ?         
1 1 1 4   22  8  o 20.305  1.0091 0.0000  0.0000  ?       ?       4.1925  0.4098  ?       ?      20.305  1.0091 ?              ?         
1 1 1 4   22  9  f 22.462  1.0867 0.0000  0.0000  ?       ?       5.1830  0.4882  ?       ?      22.462  1.0867 ?              ?         
1 1 1 4   22  10 o 6.5512  1.2202 0.4598  0.1539  0.4598  0.1539  ?       ?       6.5512  1.2202 ?       ?      ?              ?         
1 1 1 4   22  11 o 7.7086  2.0522 0.3857  0.3295  1.3925  0.8584  0.2117  0.3568  10.042  3.4879 5.3757  2.1633 4.665902       4.104368  
1 1 1 4   22  12 o 11.644  1.2855 2.7843  0.3533  -1.8588 0.9278  3.5716  0.3821  4.7146  2.3563 18.573  1.0286 -13.85850      2.571014  
1 1 1 4   22  13 o 7.4081  1.4104 0.6037  0.2014  0.6037  0.2014  ?       ?       7.4081  1.4104 ?       ?      ?              ?         
1 1 1 4   22  14 o 7.1219  1.7165 0.0000  0.0000  ?       ?       0.5845  0.2420  ?       ?      7.1219  1.7165 ?              ?         
1 1 1 4   22  15 o 9.4939  1.3275 0.0000  0.0000  ?       ?       0.9729  0.2521  ?       ?      9.4939  1.3275 ?              ?         
1 1 1 4   22  16 o 7.6184  1.0523 0.6908  0.1519  0.8185  0.1979  0.5079  0.2368  8.7548  1.1305 6.4820  1.7752 2.272750       2.104558  
1 1 1 4   23  0  o 10.769  0.8912 0.0000  0.0000  ?       ?       1.1685  0.1920  ?       ?      10.769  0.8912 ?              ?         
1 1 1 4   23  1  o 22.582  1.0423 0.0000  0.0000  ?       ?       5.1540  0.4708  ?       ?      22.582  1.0423 ?              ?         
1 1 1 4   23  3  o 11.993  0.9262 0.0000  0.0000  ?       ?       1.4540  0.2222  ?       ?      11.993  0.9262 ?              ?         
1 1 1 4   23  4  o 11.119  0.6663 1.2572  0.1475  1.3724  0.2069  1.1379  0.2104  11.647  0.8881 10.590  0.9936 1.057305       1.332621  
1 1 1 4   23  5  o 6.4369  1.8843 0.2476  0.3147  0.2487  0.7822  0.2474  0.3438  7.2733  3.0872 5.6006  2.1613 1.672690       3.768569  
1 1 1 4   23  6  o 12.659  1.9451 1.7456  0.3713  1.9790  0.9318  1.7015  0.4048  12.542  3.5530 12.777  1.5843 -0.2346382     3.890234  
1 1 1 4   23  7  o 5.6277  1.8214 -0.0387 0.1963  0.5412  0.8899  -0.0684 0.2012  7.9467  3.3289 3.3086  1.4793 4.638157       3.642799  
1 1 1 4   23  8  o 17.801  1.0030 0.0000  0.0000  ?       ?       3.2552  0.3571  ?       ?      17.801  1.0030 ?              ?         
1 1 1 4   23  9  o 9.7849  0.8962 1.0218  0.1601  1.4821  0.2349  0.6223  0.2188  12.021  0.9770 7.5492  1.5027 4.471264       1.792412  
1 1 1 4   23  10 o 9.5648  1.0087 0.9448  0.1930  0.9448  0.1930  ?       ?       9.5648  1.0087 ?       ?      ?              ?         
1 1 1 4   23  11 o 10.273  1.1965 0.0000  0.0000  ?       ?       1.1070  0.2458  ?       ?      10.273  1.1965 ?              ?         
1 1 1 4   23  12 o 15.948  0.7603 2.6041  0.2397  3.0009  0.3753  2.3306  0.3116  16.933  1.1081 14.962  1.0414 1.971684       1.520639  
1 1 1 4   23  13 o 6.7154  1.5719 0.6224  0.2251  -1.1957 1.1335  0.6970  0.2297  5.5711  2.7546 7.8596  1.5151 -2.288474      3.143801  
1 1 1 4   23  14 o 6.6035  1.8220 0.0000  0.0000  ?       ?       0.5173  0.2483  ?       ?      6.6035  1.8220 ?              ?         
1 1 1 4   23  15 o 6.0150  1.1419 0.4953  0.1751  0.6764  0.1988  -0.1314 0.3698  7.9039  1.2579 4.1262  1.9061 3.777693       2.283711  
1 1 1 4   24  0  o 24.042  1.1031 0.0000  0.0000  ?       ?       5.8726  0.5304  ?       ?      24.042  1.1031 ?              ?         
1 1 1 4   24  1  o 9.7601  0.8792 0.9635  0.1716  0.9635  0.1716  ?       ?       9.7601  0.8792 ?       ?      ?              ?         
1 1 1 4   24  2  o 8.8088  0.9163 0.7864  0.1614  0.7864  0.1614  ?       ?       8.8088  0.9163 ?       ?      ?              ?         
1 1 1 4   24  3  o 7.7887  0.9932 0.6163  0.1547  0.6163  0.1547  ?       ?       7.7887  0.9932 ?       ?      ?              ?         
1 1 1 4   24  4  o 4.7787  1.0570 0.2387  0.1102  0.2534  0.1371  0.2120  0.1853  4.8761  1.3567 4.6813  1.6212 0.1947670      2.113990  
1 1 1 4   24  5  o 8.7258  0.8985 0.8355  0.1371  1.3947  0.2026  0.3625  0.1863  11.702  0.8657 5.7497  1.5747 5.952199       1.796946  
1 1 1 4   24  6  o 2.7922  0.9074 -0.0899 0.1102  -0.0591 0.1337  -0.1553 0.1948  2.6483  1.1941 2.9361  1.3666 -0.2877278     1.814790  
1 1 1 4   24  7  o 11.809  1.0432 0.0000  0.0000  ?       ?       1.4353  0.2464  ?       ?      11.809  1.0432 ?              ?         
1 1 1 4   24  8  o 14.115  0.7281 2.0212  0.2036  2.3585  0.3155  1.7807  0.2664  15.098  1.0448 13.132  1.0144 1.966360       1.456236  
1 1 1 4   24  9  o 10.923  0.7867 1.2565  0.1693  1.4719  0.2369  1.0316  0.2421  11.936  0.9922 9.9110  1.2212 2.024842       1.573496  
1 1 1 4   24  10 o 3.9079  1.6702 0.0000  0.0000  ?       ?       0.0384  0.2317  ?       ?      3.9079  1.6702 ?              ?         
1 1 1 4   24  11 o 14.351  1.0842 2.1558  0.3112  2.1558  0.3112  ?       ?       14.351  1.0842 ?       ?      ?              ?         
1 1 1 4   24  13 o 8.7315  1.0616 0.6834  0.1646  0.4261  0.1902  1.4498  0.3283  6.0341  1.5639 11.429  1.4362 -5.394939      2.123286  
1 1 1 4   25  3  o 7.1428  1.3719 0.0000  0.0000  ?       ?       0.5507  0.1890  ?       ?      7.1428  1.3719 ?              ?         
1 1 1 4   25  6  o 10.537  0.9449 1.1426  0.1991  1.1426  0.1991  ?       ?       10.537  0.9449 ?       ?      ?              ?         
1 1 1 4   25  7  o 18.992  1.0896 0.0000  0.0000  ?       ?       3.7519  0.4139  ?       ?      18.992  1.0896 ?              ?         
1 1 1 4   25  8  o 8.8025  1.0630 0.8525  0.1656  0.8552  0.1978  0.8463  0.3028  9.0481  1.0932 8.5568  1.8234 0.4913311      2.125973  
1 1 1 4   25  9  o 4.1212  1.0463 0.0826  0.1527  0.3301  0.1765  -0.6525 0.3042  5.4126  1.5506 2.8299  1.4051 2.582719       2.092535  
1 1 1 4   25  10 o 6.9899  1.7306 0.0000  0.0000  ?       ?       0.5766  0.2410  ?       ?      6.9899  1.7306 ?              ?         
1 1 1 4   25  11 o 6.9996  1.0668 0.6149  0.1615  0.9545  0.2161  0.1849  0.2432  9.4542  1.1429 4.5450  1.8016 4.909202       2.133569  
1 1 1 4   25  12 o 7.0374  1.4344 0.7820  0.2463  -1.8451 1.1392  0.9109  0.2523  4.9859  2.5109 9.0890  1.3877 -4.103128      2.868870  
1 1 1 4   26  0  o 12.567  0.6620 1.6186  0.1659  1.7656  0.2360  1.4749  0.2334  13.144  0.8976 11.991  0.9732 1.153082       1.323927  
1 1 1 4   26  2  o 16.194  0.8311 2.6700  0.2623  2.5107  0.3313  2.9375  0.4293  15.612  1.0609 16.776  1.2795 -1.163921      1.662111  
1 1 1 4   26  3  o 16.838  0.8624 2.9549  0.2897  3.2530  0.4223  2.6898  0.3982  17.651  1.1962 16.024  1.2426 1.627144       1.724781  
1 1 1 4   26  8  o 8.4485  1.1826 0.7609  0.1998  0.7609  0.1998  ?       ?       8.4485  1.1826 ?       ?      ?              ?         
1 1 1 4   26  9  o 9.7490  1.1730 1.3753  0.2570  2.3723  0.3365  -0.0200 0.3981  14.938  1.1263 4.5600  2.0580 10.37812       2.346035  
1 1 1 4   26  10 f 8.6417  2.3696 0.0000  0.0000  ?       ?       1.0028  0.4216  ?       ?      8.6417  2.3696 ?              ?         
1 1 1 4   27  0  o 3.7696  1.0608 0.0933  0.1146  0.0847  0.1410  0.1100  0.1967  3.4984  1.3764 4.0408  1.6145 -0.5423601     2.121528  
1 1 1 4   27  1  o 10.210  0.7571 1.0976  0.1522  1.2375  0.2081  0.9367  0.2232  10.960  0.9495 9.4604  1.1796 1.499511       1.514265  
1 1 1 4   27  2  o 7.6375  0.9322 0.6659  0.1305  0.7836  0.1677  0.4852  0.2079  8.7138  0.9625 6.5612  1.5968 2.152564       1.864476  
1 1 1 4   27  3  o 10.122  0.7914 1.0503  0.1547  1.4848  0.2362  0.7236  0.2048  11.971  0.9865 8.2742  1.2376 3.696449       1.582716  
1 1 1 4   27  4  o 16.927  1.5798 0.0000  0.0000  ?       ?       3.1392  0.5348  ?       ?      16.927  1.5798 ?              ?         
1 1 1 4   27  5  f 5.8575  1.7953 0.2674  0.3501  -0.3350 0.8955  0.3760  0.3804  5.8232  2.7791 5.8919  2.2735 -0.6863022E-01 3.590607  
1 1 1 4   27  6  o 6.3648  1.9568 0.0815  0.2245  1.4062  0.9456  0.0023  0.2312  9.0006  3.5573 3.7291  1.6316 5.271533       3.913624  
1 1 1 4   27  7  f 8.7511  0.9185 0.8302  0.1604  0.7789  0.2186  0.8900  0.2362  8.4637  1.2913 9.0384  1.3065 -0.5746861     1.836982  
1 1 1 4   27  8  o 6.1676  1.7551 0.0000  0.0000  ?       ?       0.4572  0.2269  ?       ?      6.1676  1.7551 ?              ?         
1 1 1 4   28  0  o 2.7144  1.2996 0.0000  0.0000  ?       ?       -0.2436 0.1998  ?       ?      2.7144  1.2996 ?              ?         
1 1 1 4   28  1  o 5.0512  1.0210 0.2803  0.1259  0.4577  0.1673  0.0493  0.1910  6.4417  1.3429 3.6608  1.5383 2.780914       2.041960  
1 1 1 4   28  2  o 19.586  1.0364 0.0000  0.0000  ?       ?       4.0083  0.4060  ?       ?      19.586  1.0364 ?              ?         
1 1 1 4   28  3  o 14.279  0.7265 2.1350  0.2067  1.8910  0.2853  2.4046  0.2998  13.397  1.0647 15.161  0.9887 -1.763456      1.452976  
1 1 1 4   28  4  o 6.3998  1.4658 0.4629  0.1837  0.4629  0.1837  ?       ?       6.3998  1.4658 ?       ?      ?              ?         
1 1 1 4   28  5  o 2.7634  1.3283 0.0000  0.0000  ?       ?       -0.2597 0.2140  ?       ?      2.7634  1.3283 ?              ?         
1 1 1 4   28  6  o 10.352  1.1207 0.0000  0.0000  ?       ?       1.1441  0.2320  ?       ?      10.352  1.1207 ?              ?         
1 1 1 4   29  0  o 4.4992  2.0501 0.0000  0.0000  ?       ?       -0.0953 0.4096  ?       ?      4.4992  2.0501 ?              ?         
1 1 1 4   29  1  o 7.0129  0.9740 0.5807  0.1346  0.8800  0.1869  0.2589  0.1938  9.1649  1.0198 4.8609  1.6598 4.304076       1.948037  
1 1 1 4   29  2  o 10.901  0.9493 1.2454  0.2070  1.2454  0.2070  ?       ?       10.901  0.9493 ?       ?      ?              ?         
1 1 1 4   29  3  o 3.7230  1.0468 -0.1931 0.1328  -0.4279 0.1584  0.3628  0.2437  1.9157  0.9585 5.5303  1.8612 -3.614608      2.093503  
1 1 1 4   30  0  o 3.8309  1.1158 0.0789  0.1445  0.1731  0.1869  -0.0607 0.2276  4.2361  1.6049 3.4256  1.5506 0.8104210      2.231564  
1 1 1 5   -33 0  o 7.4610  1.1666 0.7653  0.1941  0.1731  0.3202  1.1093  0.2441  4.7794  1.9992 10.143  1.2031 -5.363159      2.333288  
1 1 1 5   -33 1  o 7.3293  1.1473 0.7266  0.1894  0.1484  0.3088  1.0754  0.2399  4.6575  1.9564 10.001  1.1991 -5.343631      2.294652  
1 1 1 5   -33 2  o 10.355  1.1789 1.3496  0.2164  0.6659  0.3193  1.9298  0.2942  7.2296  2.0903 13.481  1.0910 -6.250953      2.357888  
1 1 1 5   -33 3  o 18.471  0.9760 3.7346  0.3594  3.3941  0.4869  4.1420  0.5326  17.543  1.3877 19.399  1.3728 -1.855930      1.952029  
1 1 1 5   -33 4  o 6.3370  0.8646 0.3502  0.1738  -0.5701 0.2603  1.0908  0.2335  2.5836  1.2851 10.091  1.1569 -7.506942      1.729144  
1 1 1 5   -33 5  o 4.1934  1.0529 0.1375  0.1409  -0.2615 0.2463  0.3315  0.1718  3.0303  1.4489 5.3565  1.5280 -2.326124      2.105735  
1 1 1 5   -33 6  o 2.8040  0.9579 -0.2764 0.1543  -0.3090 0.2582  -0.2583 0.1925  3.0262  1.4556 2.5819  1.2456 0.4443314      1.915823  
1 1 1 5   -33 7  o 4.5962  1.1163 0.2142  0.1504  -0.1805 0.2787  0.3764  0.1787  3.4759  1.6243 5.7166  1.5317 -2.240747      2.232580  
1 1 1 5   -33 8  o 11.083  0.9327 1.3585  0.1994  0.9875  0.2844  1.7174  0.2797  9.4298  1.5079 12.737  1.0981 -3.307350      1.865393  
1 1 1 5   -33 9  o 3.7638  1.1074 0.0552  0.1406  0.1601  0.2088  -0.0318 0.1901  4.2759  1.6774 3.2517  1.4464 1.024273       2.214868  
1 1 1 5   -33 10 o 2.4664  1.2138 -0.3749 0.2074  -0.3749 0.2074  ?       ?       2.4664  1.2138 ?       ?      ?              ?         
1 1 1 5   -33 12 o 5.5759  1.0786 0.3752  0.1315  0.2095  0.2040  0.4931  0.1720  4.5313  1.6857 6.6205  1.3461 -2.089146      2.157240  
1 1 1 5   -33 13 o 11.007  0.9683 0.0000  0.0000  ?       ?       1.2706  0.2132  ?       ?      11.007  0.9683 ?              ?         
1 1 1 5   -32 0  o 3.2815  1.0851 -0.1622 0.1683  -0.2275 0.2958  -0.1309 0.2046  3.5066  1.6461 3.0564  1.4141 0.4502528      2.170131  
1 1 1 5   -32 2  o 6.7972  0.8262 0.2574  0.1416  1.3076  0.2542  -0.2153 0.1705  11.109  1.1439 2.4850  1.1923 8.624498       1.652317  
1 1 1 5   -32 3  o 6.7726  1.7164 0.5332  0.2329  0.5332  0.2329  ?       ?       6.7726  1.7164 ?       ?      ?              ?         
1 1 1 5   -32 4  f 17.800  0.7820 3.3297  0.2775  3.4279  0.3815  3.2194  0.4044  18.118  1.0528 17.482  1.1566 0.6359978      1.564000  
1 1 1 5   -32 5  o 12.228  1.0754 0.0000  0.0000  ?       ?       1.5629  0.2630  ?       ?      12.228  1.0754 ?              ?         
1 1 1 5   -32 6  o 4.5263  1.6485 0.0000  0.0000  ?       ?       0.2014  0.1938  ?       ?      4.5263  1.6485 ?              ?         
1 1 1 5   -32 7  o 2.3465  1.1473 0.0000  0.0000  ?       ?       -0.3160 0.1793  ?       ?      2.3465  1.1473 ?              ?         
1 1 1 5   -32 8  o 8.1898  0.9943 0.7305  0.1585  0.7347  0.2357  0.7270  0.2141  8.1189  1.5082 8.2607  1.2961 -0.1417580     1.988585  
1 1 1 5   -32 9  o 6.0369  1.5157 0.0000  0.0000  ?       ?       0.4117  0.1829  ?       ?      6.0369  1.5157 ?              ?         
1 1 1 5   -32 10 o 5.1340  1.7430 0.2886  0.2138  0.2886  0.2138  ?       ?       5.1340  1.7430 ?       ?      ?              ?         
1 1 1 5   -32 12 o 11.382  1.1038 1.3692  0.2513  1.3692  0.2513  ?       ?       11.382  1.1038 ?       ?      ?              ?         
1 1 1 5   -32 13 o 12.665  1.0566 0.0000  0.0000  ?       ?       1.6886  0.2676  ?       ?      12.665  1.0566 ?              ?         
1 1 1 5   -32 14 o 1.9749  0.9875 0.0000  0.0000  ?       ?       -0.4440 0.1658  ?       ?      1.9749  0.9875 ?              ?         
1 1 1 5   -32 15 o 4.9054  1.1147 0.2689  0.1277  0.1850  0.1883  0.3404  0.1739  4.3583  1.6198 5.4526  1.5318 -1.094278      2.229335  
1 1 1 5   -32 16 o 5.0188  1.6280 0.2897  0.1865  0.2897  0.1865  ?       ?       5.0188  1.6280 ?       ?      ?              ?         
1 1 1 5   -32 17 o 7.1063  0.9427 0.5297  0.1405  0.1167  0.1827  1.1273  0.2197  3.8950  1.5559 10.318  1.0649 -6.422614      1.885391  
1 1 1 5   -31 0  o 7.7462  1.0606 0.6606  0.1576  0.7556  0.2378  0.5861  0.2106  8.2509  1.4958 7.2414  1.5041 1.009567       2.121236  
1 1 1 5   -31 1  o 14.084  0.7819 1.9497  0.2136  1.5099  0.2674  2.7251  0.3550  12.017  1.1125 16.152  1.0990 -4.135468      1.563818  
1 1 1 5   -31 2  o 7.5129  1.5667 0.6322  0.2277  0.6322  0.2277  ?       ?       7.5129  1.5667 ?       ?      ?              ?         
1 1 1 5   -31 3  o 7.5003  1.5325 0.6259  0.2219  0.6259  0.2219  ?       ?       7.5003  1.5325 ?       ?      ?              ?         
1 1 1 5   -31 4  o 12.814  1.0587 0.0000  0.0000  ?       ?       1.7042  0.2713  ?       ?      12.814  1.0587 ?              ?         
1 1 1 5   -31 5  o 7.0018  1.7466 0.6165  0.3510  0.8568  0.3785  -0.8552 0.9367  8.4289  2.2161 5.5746  2.7002 2.854239       3.493160  
1 1 1 5   -31 6  o 5.4536  1.7270 0.0661  0.3510  0.2563  0.3758  -1.2368 0.9835  5.5361  2.2233 5.3712  2.6433 0.1649299      3.453983  
1 1 1 5   -31 7  o 4.5948  2.3133 0.0000  0.0000  ?       ?       -2.2348 0.9649  ?       ?      4.5948  2.3133 ?              ?         
1 1 1 5   -31 8  o 8.2879  1.3911 1.1723  0.2493  1.3604  0.2583  -1.3643 0.9488  11.421  1.1310 5.1550  2.5419 6.265701       2.782157  
1 1 1 5   -31 9  o 3.0948  0.9850 -0.2061 0.1399  0.0844  0.2091  -0.4414 0.1882  3.9826  1.6363 2.2070  1.0971 1.775548       1.970013  
1 1 1 5   -31 10 o 8.5564  0.9147 0.8191  0.1433  0.5144  0.2065  1.1024  0.1991  6.7768  1.5554 10.336  0.9632 -3.559225      1.829499  
1 1 1 5   -31 11 o 8.8757  1.0809 0.0000  0.0000  ?       ?       0.8204  0.1919  ?       ?      8.8757  1.0809 ?              ?         
1 1 1 5   -31 12 o 7.8912  1.1175 0.0000  0.0000  ?       ?       0.6512  0.1764  ?       ?      7.8912  1.1175 ?              ?         
1 1 1 5   -31 13 o 8.3726  1.0912 0.0000  0.0000  ?       ?       0.7324  0.1827  ?       ?      8.3726  1.0912 ?              ?         
1 1 1 5   -31 14 o 9.5485  0.7496 0.9373  0.1416  1.1536  0.2133  0.7670  0.1893  10.537  1.0124 8.5605  1.1056 1.976052       1.499116  
1 1 1 5   -31 15 o 3.0209  0.9558 -0.0815 0.1217  0.0332  0.1805  -0.1771 0.1648  3.4984  1.4839 2.5434  1.2051 0.9549828      1.911605  
1 1 1 5   -31 16 o 2.6668  1.2583 -0.1747 0.1775  -0.1747 0.1775  ?       ?       2.6668  1.2583 ?       ?      ?              ?         
1 1 1 5   -31 18 o 6.5553  1.4472 0.0000  0.0000  ?       ?       0.4850  0.1846  ?       ?      6.5553  1.4472 ?              ?         
1 1 1 5   -31 19 o 4.9006  1.5877 0.0000  0.0000  ?       ?       0.2739  0.1774  ?       ?      4.9006  1.5877 ?              ?         
1 1 1 5   -31 20 o 2.3211  0.8089 -0.3922 0.1362  -0.2789 0.1915  -0.5080 0.1937  2.5159  1.2193 2.1263  1.0632 0.3895631      1.617752  
1 1 1 5   -30 0  o 15.535  1.9820 2.3333  0.4659  1.9524  0.5059  4.4615  1.1957  13.208  1.9150 17.862  3.4708 -4.653951      3.964076  
1 1 1 5   -30 1  o 6.4666  1.3334 0.0000  0.0000  ?       ?       0.4547  0.1666  ?       ?      6.4666  1.3334 ?              ?         
1 1 1 5   -30 2  o 15.600  1.0175 2.5037  0.3175  2.5037  0.3175  ?       ?       15.600  1.0175 ?       ?      ?              ?         
1 1 1 5   -30 3  o 14.634  0.7601 2.1826  0.2210  1.9933  0.2927  2.4337  0.3371  13.914  1.0518 15.355  1.0976 -1.440946      1.520212  
1 1 1 5   -30 4  o 14.092  1.0488 2.0444  0.2956  2.0444  0.2956  ?       ?       14.092  1.0488 ?       ?      ?              ?         
1 1 1 5   -30 6  o 10.316  1.1054 1.1001  0.2281  1.1001  0.2281  ?       ?       10.316  1.1054 ?       ?      ?              ?         
1 1 1 5   -30 8  o 12.545  0.8022 1.6411  0.1978  1.5531  0.3043  1.7055  0.2603  12.207  1.2465 12.882  1.0102 -0.6750221     1.604398  
1 1 1 5   -30 9  o 7.2506  1.0286 0.6501  0.1418  0.2922  0.2305  0.8681  0.1799  5.3009  1.8100 9.2004  0.9777 -3.899474      2.057195  
1 1 1 5   -30 10 o 4.3275  1.1877 0.1296  0.1380  0.2115  0.2482  0.0930  0.1660  4.8965  1.8509 3.7586  1.4888 1.137888       2.375356  
1 1 1 5   -30 11 f 16.593  0.8488 2.8514  0.2806  2.5269  0.3831  3.2271  0.4122  15.563  1.2307 17.624  1.1694 -2.060343      1.697661  
1 1 1 5   -30 12 o 12.880  0.8059 1.7398  0.2056  1.5176  0.2964  1.9460  0.2855  12.039  1.2310 13.721  1.0404 -1.682093      1.611804  
1 1 1 5   -30 13 o 7.2623  0.9627 0.4724  0.1271  0.8713  0.2470  0.3287  0.1482  9.0600  1.3629 5.4646  1.3600 3.595474       1.925392  
1 1 1 5   -30 14 o 7.0078  1.0344 0.5669  0.1386  0.4113  0.2228  0.6651  0.1770  6.0230  1.7477 7.9926  1.1071 -1.969624      2.068799  
1 1 1 5   -30 16 o 16.809  1.1067 0.0000  0.0000  ?       ?       2.9523  0.3721  ?       ?      16.809  1.1067 ?              ?         
1 1 1 5   -30 18 o 9.7643  1.2187 1.0093  0.2380  1.0093  0.2380  ?       ?       9.7643  1.2187 ?       ?      ?              ?         
1 1 1 5   -30 19 o 3.8577  1.6484 0.0497  0.2257  0.0497  0.2257  ?       ?       3.8577  1.6484 ?       ?      ?              ?         
1 1 1 5   -30 20 o 4.7504  1.7066 0.2323  0.2070  0.2323  0.2070  ?       ?       4.7504  1.7066 ?       ?      ?              ?         
1 1 1 5   -30 21 o 4.5073  1.1665 0.1554  0.1500  0.3819  0.2274  -0.0191 0.1995  5.6478  1.7940 3.3668  1.4913 2.280945       2.332909  
1 1 1 5   -30 22 o 3.6964  1.6154 0.0000  0.0000  ?       ?       0.0162  0.2261  ?       ?      3.6964  1.6154 ?              ?         
1 1 1 5   -29 0  o 9.7295  1.3217 0.9923  0.2572  0.9923  0.2572  ?       ?       9.7295  1.3217 ?       ?      ?              ?         
1 1 1 5   -29 1  o 12.064  1.0638 1.5898  0.2299  0.9084  0.3163  2.3534  0.3348  9.0247  1.8160 15.103  1.1085 -6.078040      2.127579  
1 1 1 5   -29 2  o 20.912  1.0206 4.3905  0.4157  3.6975  0.5205  5.6112  0.6908  18.780  1.3857 23.044  1.4988 -4.264721      2.041192  
1 1 1 5   -29 3  o 14.399  1.0132 2.1248  0.2918  2.1248  0.2918  ?       ?       14.399  1.0132 ?       ?      ?              ?         
1 1 1 5   -29 4  o 2.1788  1.0732 0.0000  0.0000  ?       ?       -0.3301 0.1634  ?       ?      2.1788  1.0732 ?              ?         
1 1 1 5   -29 5  o 7.4388  0.9539 0.6451  0.1313  0.3325  0.1988  0.8865  0.1747  5.5512  1.6621 9.3264  0.9367 -3.775186      1.907890  
1 1 1 5   -29 6  o 9.7242  0.7623 0.9959  0.1431  0.7218  0.2062  1.2509  0.1988  8.3597  1.2332 11.089  0.8966 -2.728918      1.524670  
1 1 1 5   -29 7  o 4.2680  1.6111 0.1492  0.1878  0.1492  0.1878  ?       ?       4.2680  1.6111 ?       ?      ?              ?         
1 1 1 5   -29 8  o 14.693  0.7301 2.0688  0.2069  1.6880  0.2548  2.8056  0.3545  12.850  0.9916 16.536  1.0718 -3.686140      1.460130  
1 1 1 5   -29 9  o 6.8147  0.8934 0.5081  0.1344  0.0202  0.1861  1.0399  0.1943  3.5432  1.5050 10.086  0.9631 -6.543022      1.786757  
1 1 1 5   -29 10 o 19.629  1.0045 3.9508  0.3943  3.9508  0.3943  ?       ?       19.629  1.0045 ?       ?      ?              ?         
1 1 1 5   -29 11 o 16.729  1.0881 0.0000  0.0000  ?       ?       2.8841  0.3641  ?       ?      16.729  1.0881 ?              ?         
1 1 1 5   -29 12 o 12.194  0.6729 1.5225  0.1641  1.4740  0.2285  1.5741  0.2356  11.993  0.9528 12.394  0.9505 -0.4011850     1.345876  
1 1 1 5   -29 13 o 14.142  0.6701 2.0559  0.1890  2.0969  0.2595  2.0096  0.2758  14.308  0.9067 13.976  0.9868 0.3315392      1.340125  
1 1 1 5   -29 15 o 2.5516  1.2237 -0.2368 0.1791  -0.2368 0.1791  ?       ?       2.5516  1.2237 ?       ?      ?              ?         
1 1 1 5   -29 16 o 8.7044  1.0696 0.7854  0.1862  0.7854  0.1862  ?       ?       8.7044  1.0696 ?       ?      ?              ?         
1 1 1 5   -29 18 o 9.1636  1.0162 0.0000  0.0000  ?       ?       0.8701  0.1862  ?       ?      9.1636  1.0162 ?              ?         
1 1 1 5   -29 19 o 4.0880  0.8738 -0.0103 0.1271  -0.5668 0.1929  0.4165  0.1689  2.0554  1.0347 6.1206  1.4082 -4.065213      1.747514  
1 1 1 5   -29 21 o 5.0402  1.6599 0.2869  0.1939  0.2869  0.1939  ?       ?       5.0402  1.6599 ?       ?      ?              ?         
1 1 1 5   -29 22 o 5.5336  1.1982 0.3326  0.1506  0.2003  0.2017  0.4996  0.2265  4.5233  1.6774 6.5439  1.7115 -2.020543      2.396425  
1 1 1 5   -29 23 o 6.2762  1.9238 0.0000  0.0000  ?       ?       0.4848  0.2643  ?       ?      6.2762  1.9238 ?              ?         
1 1 1 5   -28 0  o 17.987  1.0104 3.2901  0.3635  3.2901  0.3635  ?       ?       17.987  1.0104 ?       ?      ?              ?         
1 1 1 5   -28 1  o 14.888  0.9687 2.2502  0.2884  2.2502  0.2884  ?       ?       14.888  0.9687 ?       ?      ?              ?         
1 1 1 5   -28 2  o 4.2217  1.0278 0.1103  0.1341  -0.2324 0.2172  0.3212  0.1704  2.9642  1.3966 5.4792  1.5083 -2.514970      2.055567  
1 1 1 5   -28 4  o 18.543  0.9915 3.4923  0.3677  3.4923  0.3677  ?       ?       18.543  0.9915 ?       ?      ?              ?         
1 1 1 5   -28 5  o 16.846  0.7366 2.6298  0.2348  2.1395  0.2817  3.7474  0.4252  14.519  0.9699 19.172  1.1090 -4.652989      1.473288  
1 1 1 5   -28 6  o 10.493  0.7243 1.1323  0.1496  1.0308  0.2262  1.2113  0.1996  10.053  1.1250 10.934  0.9125 -0.8817644     1.448543  
1 1 1 5   -28 7  o 17.613  0.9539 3.1471  0.3360  3.1471  0.3360  ?       ?       17.613  0.9539 ?       ?      ?              ?         
1 1 1 5   -28 8  o 10.167  0.9696 1.0492  0.1972  1.0492  0.1972  ?       ?       10.167  0.9696 ?       ?      ?              ?         
1 1 1 5   -28 9  o 8.0893  0.7899 0.6479  0.1258  0.7930  0.2001  0.5530  0.1618  8.8139  1.1351 7.3647  1.0988 1.449230       1.579795  
1 1 1 5   -28 10 o 18.814  0.9547 3.5920  0.3592  3.5920  0.3592  ?       ?       18.814  0.9547 ?       ?      ?              ?         
1 1 1 5   -28 11 o 10.095  0.9313 0.0000  0.0000  ?       ?       1.0335  0.1880  ?       ?      10.095  0.9313 ?              ?         
1 1 1 5   -28 12 o 22.875  1.0787 5.3365  0.4935  5.3365  0.4935  ?       ?       22.875  1.0787 ?       ?      ?              ?         
1 1 1 5   -28 13 o 3.3815  0.9964 0.0325  0.1107  0.0474  0.1700  0.0215  0.1458  3.5629  1.4712 3.2000  1.3443 0.3628266      1.992854  
1 1 1 5   -28 14 o 18.747  0.9617 3.5913  0.3606  3.5913  0.3606  ?       ?       18.747  0.9617 ?       ?      ?              ?         
1 1 1 5   -28 15 o 6.1610  1.4046 0.4134  0.1693  0.4134  0.1693  ?       ?       6.1610  1.4046 ?       ?      ?              ?         
1 1 1 5   -28 16 o 8.9844  0.6807 0.8285  0.1219  0.8348  0.1806  0.8232  0.1651  9.0058  1.0027 8.9630  0.9209 0.4273415E-01  1.361439  
1 1 1 5   -28 17 o 5.8872  1.4397 0.3797  0.1683  0.3797  0.1683  ?       ?       5.8872  1.4397 ?       ?      ?              ?         
1 1 1 5   -28 18 o 7.0565  1.2845 0.5365  0.1746  0.5365  0.1746  ?       ?       7.0565  1.2845 ?       ?      ?              ?         
1 1 1 5   -28 19 o 12.130  0.9237 1.5135  0.2241  1.5135  0.2241  ?       ?       12.130  0.9237 ?       ?      ?              ?         
1 1 1 5   -28 20 o 3.1274  1.3782 0.0000  0.0000  ?       ?       -0.0264 0.1674  ?       ?      3.1274  1.3782 ?              ?         
1 1 1 5   -28 21 o 8.7390  1.2919 0.0000  0.0000  ?       ?       0.8119  0.2258  ?       ?      8.7390  1.2919 ?              ?         
1 1 1 5   -28 22 o 13.717  1.0958 0.0000  0.0000  ?       ?       1.9727  0.3006  ?       ?      13.717  1.0958 ?              ?         
1 1 1 5   -28 24 o 8.6298  1.4234 0.8252  0.2457  0.8252  0.2457  ?       ?       8.6298  1.4234 ?       ?      ?              ?         
1 1 1 5   -28 25 o 9.2481  1.1675 1.0419  0.2029  1.5807  0.2878  0.5101  0.2860  12.122  1.1872 6.3740  2.0106 5.748242       2.334997  
1 1 1 5   -27 0  o 12.029  1.0287 0.0000  0.0000  ?       ?       1.4674  0.2475  ?       ?      12.029  1.0287 ?              ?         
1 1 1 5   -27 1  o 25.730  1.1883 6.7375  0.6115  6.7375  0.6115  ?       ?       25.730  1.1883 ?       ?      ?              ?         
1 1 1 5   -27 2  o 10.287  0.7558 1.0566  0.1540  1.1888  0.2389  0.9625  0.2015  10.825  1.1034 9.7495  1.0332 1.075983       1.511599  
1 1 1 5   -27 3  o 3.1887  1.4548 -0.1323 0.2077  -0.1323 0.2077  ?       ?       3.1887  1.4548 ?       ?      ?              ?         
1 1 1 5   -27 4  o 15.763  1.4390 2.5406  0.4537  2.5406  0.4537  ?       ?       15.763  1.4390 ?       ?      ?              ?         
1 1 1 5   -27 5  o 9.2337  1.9263 0.1973  0.2930  -0.0329 0.3086  2.3034  0.9335  4.3614  1.8968 14.106  3.3534 -9.744794      3.852641  
1 1 1 5   -27 6  f 15.383  1.8838 2.9495  0.4514  3.2739  0.5186  1.9363  0.9165  17.895  1.4491 12.871  3.4778 5.023568       3.767641  
1 1 1 5   -27 8  o 6.2444  2.9111 0.0000  0.0000  ?       ?       -0.6249 0.8883  ?       ?      6.2444  2.9111 ?              ?         
1 1 1 5   -27 9  o 19.291  0.7750 3.7955  0.2936  3.8945  0.3836  3.6555  0.4562  19.624  0.9774 18.958  1.2031 0.6659489      1.550071  
1 1 1 5   -27 11 o 4.8005  1.0071 0.2055  0.1081  0.3829  0.1753  0.0966  0.1374  5.9852  1.4726 3.6158  1.3742 2.369363       2.014203  
1 1 1 5   -27 12 o 26.739  1.2026 7.2995  0.6431  7.2995  0.6431  ?       ?       26.739  1.2026 ?       ?      ?              ?         
1 1 1 5   -27 13 o 16.547  0.9063 2.7733  0.2999  2.7733  0.2999  ?       ?       16.547  0.9063 ?       ?      ?              ?         
1 1 1 5   -27 15 o 19.224  0.9873 3.7548  0.3796  3.7548  0.3796  ?       ?       19.224  0.9873 ?       ?      ?              ?         
1 1 1 5   -27 17 o 12.909  0.6444 1.6864  0.1641  1.6160  0.2134  1.7883  0.2568  12.600  0.8469 13.218  0.9715 -0.6182966     1.288775  
1 1 1 5   -27 18 o 11.623  0.8637 1.3791  0.2008  1.3791  0.2008  ?       ?       11.623  0.8637 ?       ?      ?              ?         
1 1 1 5   -27 20 o 6.8748  1.3612 0.5140  0.1805  0.5140  0.1805  ?       ?       6.8748  1.3612 ?       ?      ?              ?         
1 1 1 5   -27 21 o 7.9652  1.2730 0.0000  0.0000  ?       ?       0.6689  0.2028  ?       ?      7.9652  1.2730 ?              ?         
1 1 1 5   -27 22 o 5.6233  1.7179 0.0000  0.0000  ?       ?       0.3572  0.2110  ?       ?      5.6233  1.7179 ?              ?         
1 1 1 5   -27 23 o 15.435  1.4999 0.4972  0.2086  0.2816  0.2115  8.1727  1.2618  5.0975  1.7337 25.772  2.4480 -20.67469      2.999729  
1 1 1 5   -27 24 o 9.5929  1.5717 0.0000  0.0000  ?       ?       1.0294  0.3015  ?       ?      9.5929  1.5717 ?              ?         
1 1 1 5   -27 25 o 4.4156  1.1830 0.0298  0.1916  0.4137  0.2472  -0.5484 0.3034  5.8891  1.8705 2.9420  1.4490 2.947172       2.366089  
1 1 1 5   -27 26 o 5.8197  2.7189 0.0000  0.0000  ?       ?       0.0366  0.7801  ?       ?      5.8197  2.7189 ?              ?         
1 1 1 5   -26 0  o 24.754  1.5669 6.6676  0.7368  7.5354  0.9512  5.3659  1.1650  27.054  1.7579 22.454  2.5942 4.600195       3.133713  
1 1 1 5   -26 1  o 3.1022  1.4464 -0.1987 0.2194  -0.1987 0.2194  ?       ?       3.1022  1.4464 ?       ?      ?              ?         
1 1 1 5   -26 2  o 22.402  1.0854 5.0673  0.4863  5.0673  0.4863  ?       ?       22.402  1.0854 ?       ?      ?              ?         
1 1 1 5   -26 4  o 25.738  0.8838 6.7151  0.4525  6.7923  0.6110  6.6213  0.6734  25.920  1.1786 25.557  1.3174 0.3630447      1.767628  
1 1 1 5   -26 5  o 24.786  0.8712 6.2071  0.4272  6.1480  0.5627  6.2875  0.6561  24.668  1.1406 24.904  1.3173 -0.2358303     1.742497  
1 1 1 5   -26 6  o 13.604  0.9539 1.8640  0.2595  1.8640  0.2595  ?       ?       13.604  0.9539 ?       ?      ?              ?         
1 1 1 5   -26 7  o 24.710  1.1601 6.1710  0.5733  6.1710  0.5733  ?       ?       24.710  1.1601 ?       ?      ?              ?         
1 1 1 5   -26 8  o 31.229  1.0341 9.8458  0.6432  11.159  0.9549  8.7557  0.8702  33.127  1.4413 29.330  1.4834 3.797100       2.068299  
1 1 1 5   -26 9  o 6.2309  0.8637 0.4633  0.1208  -0.0111 0.1847  0.8181  0.1597  3.4471  1.4828 9.0147  0.8860 -5.567528      1.727333  
1 1 1 5   -26 10 o 27.179  1.0681 6.9504  0.5101  6.3691  0.5838  8.8262  1.0488  25.080  1.1639 29.278  1.7911 -4.197441      2.136113  
1 1 1 5   -26 11 o 8.6117  0.8931 0.8220  0.1383  0.5075  0.2080  1.0714  0.1852  6.9127  1.5438 10.311  0.8983 -3.397921      1.786115  
1 1 1 5   -26 12 f 5.2695  0.7779 0.0320  0.1095  0.7405  0.2071  -0.2429 0.1290  8.5428  1.2121 1.9962  0.9753 6.546558       1.555804  
1 1 1 5   -26 13 f 3.8091  1.0298 0.0969  0.1048  0.1411  0.1798  0.0741  0.1290  4.2249  1.5802 3.3933  1.3210 0.8316329      2.059580  
1 1 1 5   -26 14 o 15.907  0.7636 2.5689  0.2428  2.4696  0.3443  2.6672  0.3424  15.596  1.1037 16.219  1.0556 -0.6225491     1.527187  
1 1 1 5   -26 15 o 5.2305  0.8284 0.3022  0.1114  -0.1046 0.1773  0.5681  0.1433  2.9722  1.3528 7.4888  0.9567 -4.516578      1.656894  
1 1 1 5   -26 16 o 3.1414  0.9443 0.0005  0.0997  0.0487  0.1676  -0.0258 0.1239  3.5630  1.4646 2.7199  1.1923 0.8430605      1.888589  
1 1 1 5   -26 17 o 11.271  0.7573 1.1719  0.1606  0.7572  0.1979  1.9718  0.2749  8.6103  1.1492 13.933  0.9864 -5.322245      1.514524  
1 1 1 5   -26 18 o 8.6153  0.7263 0.7301  0.1222  0.8834  0.2011  0.6404  0.1539  9.2976  1.0816 7.9330  0.9697 1.364604       1.452680  
1 1 1 5   -26 19 o 3.0611  0.9626 -0.1000 0.1142  0.0636  0.1977  -0.1819 0.1399  3.8433  1.5868 2.2789  1.0902 1.564490       1.925162  
1 1 1 5   -26 20 o 5.5803  1.0027 0.2928  0.1224  0.5973  0.1975  0.1030  0.1560  7.4219  1.3821 3.7388  1.4530 3.683144       2.005344  
1 1 1 5   -26 21 o 2.8497  0.9536 -0.2119 0.1431  -0.2550 0.2188  -0.1797 0.1893  2.8888  1.3775 2.8106  1.3189 0.7824969E-01  1.907111  
1 1 1 5   -26 22 o 9.1403  0.9880 0.9114  0.1729  0.7445  0.2491  1.0666  0.2402  8.1875  1.5777 10.093  1.1898 -1.905730      1.976089  
1 1 1 5   -26 23 o 3.4485  1.1168 -0.2639 0.1893  0.0594  0.2670  -0.5901 0.2683  4.2368  1.8013 2.6603  1.3207 1.576519       2.233577  
1 1 1 5   -26 24 o 11.031  1.0689 1.3265  0.2343  1.2804  0.3473  1.3651  0.3173  10.796  1.6085 11.266  1.4082 -0.4700089     2.137881  
1 1 1 5   -26 25 o 4.0290  1.2054 0.0022  0.1890  0.2185  0.2394  -0.3553 0.3078  4.7493  1.8113 3.3087  1.5910 1.440512       2.410830  
1 1 1 5   -26 26 o 4.4707  1.9853 0.0000  0.0000  ?       ?       0.0038  0.3566  ?       ?      4.4707  1.9853 ?              ?         
1 1 1 5   -26 27 o 4.7909  1.1969 0.0352  0.2133  0.5580  0.2706  -0.8210 0.3463  6.7183  1.9185 2.8635  1.4317 3.854789       2.393861  
1 1 1 5   -25 0  o 9.6076  1.3537 0.9353  0.2601  0.9353  0.2601  ?       ?       9.6076  1.3537 ?       ?      ?              ?         
1 1 1 5   -25 1  o 13.191  0.7044 1.7142  0.1838  2.0291  0.2867  1.4946  0.2394  14.196  1.0097 12.186  0.9824 2.010198       1.408758  
1 1 1 5   -25 2  o 11.998  0.7471 1.4452  0.1783  1.4975  0.2682  1.4038  0.2387  12.188  1.1003 11.808  1.0109 0.3802052      1.494178  
1 1 1 5   -25 3  o 27.267  1.2088 7.5616  0.6585  7.1844  0.9068  7.9823  0.9577  26.549  1.7078 27.984  1.7111 -1.434479      2.417533  
1 1 1 5   -25 4  f 9.4847  0.9086 0.7964  0.1474  1.1392  0.3230  0.7063  0.1656  10.592  1.5249 8.3770  0.9886 2.215413       1.817287  
1 1 1 5   -25 5  o 27.226  1.2445 7.4882  0.6777  7.4882  0.6777  ?       ?       27.226  1.2445 ?       ?      ?              ?         
1 1 1 5   -25 7  o 22.790  0.7895 5.2477  0.3590  5.4455  0.4969  5.0317  0.5191  23.248  1.0686 22.332  1.1623 0.9160194      1.578909  
1 1 1 5   -25 8  o 12.521  0.6810 1.4970  0.1657  1.1167  0.2104  2.1174  0.2687  10.533  0.9987 14.510  0.9260 -3.977321      1.361978  
1 1 1 5   -25 9  o 9.1337  0.9222 0.0000  0.0000  ?       ?       0.8391  0.1685  ?       ?      9.1337  0.9222 ?              ?         
1 1 1 5   -25 10 o 15.795  0.8992 2.5092  0.2840  2.5092  0.2840  ?       ?       15.795  0.8992 ?       ?      ?              ?         
1 1 1 5   -25 11 o 9.4197  0.9804 0.8941  0.1847  0.8941  0.1847  ?       ?       9.4197  0.9804 ?       ?      ?              ?         
1 1 1 5   -25 12 o 16.502  1.0010 0.0000  0.0000  ?       ?       2.7448  0.3304  ?       ?      16.502  1.0010 ?              ?         
1 1 1 5   -25 13 o 24.058  1.0888 5.8449  0.5239  5.8449  0.5239  ?       ?       24.058  1.0888 ?       ?      ?              ?         
1 1 1 5   -25 14 o 8.3506  0.8246 0.0000  0.0000  ?       ?       0.7019  0.1377  ?       ?      8.3506  0.8246 ?              ?         
1 1 1 5   -25 15 o 10.929  0.8636 1.2035  0.1888  1.2035  0.1888  ?       ?       10.929  0.8636 ?       ?      ?              ?         
1 1 1 5   -25 16 o 18.003  0.8956 3.2717  0.3225  3.2717  0.3225  ?       ?       18.003  0.8956 ?       ?      ?              ?         
1 1 1 5   -25 17 o 12.557  0.8347 1.5921  0.2096  1.5921  0.2096  ?       ?       12.557  0.8347 ?       ?      ?              ?         
1 1 1 5   -25 18 f 18.346  0.9174 3.4107  0.3366  3.4107  0.3366  ?       ?       18.346  0.9174 ?       ?      ?              ?         
1 1 1 5   -25 19 o 16.851  0.6835 2.8947  0.2293  3.1282  0.3197  2.6473  0.3291  17.568  0.9100 16.134  1.0200 1.434383       1.366945  
1 1 1 5   -25 20 o 12.927  0.6695 1.6556  0.1701  1.4595  0.2174  1.9657  0.2733  11.977  0.9074 13.878  0.9848 -1.901248      1.339091  
1 1 1 5   -25 21 o 3.9693  1.5487 0.0000  0.0000  ?       ?       0.1145  0.1775  ?       ?      3.9693  1.5487 ?              ?         
1 1 1 5   -25 22 o 2.8468  1.3512 0.0000  0.0000  ?       ?       -0.2313 0.2079  ?       ?      2.8468  1.3512 ?              ?         
1 1 1 5   -25 23 o 7.0886  1.8329 0.0000  0.0000  ?       ?       0.5760  0.2617  ?       ?      7.0886  1.8329 ?              ?         
1 1 1 5   -25 24 o 11.207  1.2777 0.0000  0.0000  ?       ?       1.3258  0.2864  ?       ?      11.207  1.2777 ?              ?         
1 1 1 5   -25 25 f 5.5949  1.8180 0.3530  0.2326  0.3530  0.2326  ?       ?       5.5949  1.8180 ?       ?      ?              ?         
1 1 1 5   -25 26 o 5.1653  1.2725 0.2351  0.2015  0.5277  0.2582  -0.2201 0.3221  6.6405  1.8670 3.6900  1.7296 2.950489       2.545055  
1 1 1 5   -25 28 o 4.4252  1.8328 0.1392  0.2650  0.1392  0.2650  ?       ?       4.4252  1.8328 ?       ?      ?              ?         
1 1 1 5   -24 0  o 13.214  0.7147 1.7521  0.1883  1.8023  0.2794  1.7105  0.2547  13.385  1.0438 13.044  0.9765 0.3406363      1.429351  
1 1 1 5   -24 1  o 30.880  1.3830 9.6282  0.8542  9.6282  0.8542  ?       ?       30.880  1.3830 ?       ?      ?              ?         
1 1 1 5   -24 2  o 13.134  0.9340 0.0000  0.0000  ?       ?       1.7324  0.2453  ?       ?      13.134  0.9340 ?              ?         
1 1 1 5   -24 3  o 21.537  1.0430 4.6630  0.4493  4.6630  0.4493  ?       ?       21.537  1.0430 ?       ?      ?              ?         
1 1 1 5   -24 4  o 9.2425  0.7338 0.7582  0.1273  1.2134  0.2333  0.5652  0.1519  10.986  1.0618 7.4994  1.0130 3.486211       1.467514  
1 1 1 5   -24 5  o 9.7058  1.1130 0.9476  0.2161  0.9476  0.2161  ?       ?       9.7058  1.1130 ?       ?      ?              ?         
1 1 1 5   -24 6  o 16.938  0.9339 2.8811  0.3164  2.8811  0.3164  ?       ?       16.938  0.9339 ?       ?      ?              ?         
1 1 1 5   -24 8  f 10.982  0.6627 0.9913  0.1308  2.0330  0.2504  0.6008  0.1533  14.231  0.8798 7.7322  0.9914 6.498710       1.325482  
1 1 1 5   -24 9  o 29.894  1.1187 8.9608  0.6268  8.7886  0.7602  9.3264  1.1077  29.516  1.2878 30.272  1.8296 -0.7558556     2.237379  
1 1 1 5   -24 10 o 15.602  0.6656 2.2775  0.1974  1.9430  0.2383  3.0092  0.3524  13.909  0.8567 17.294  1.0189 -3.384949      1.331188  
1 1 1 5   -24 11 o 16.437  0.8701 2.7148  0.2860  2.7148  0.2860  ?       ?       16.437  0.8701 ?       ?      ?              ?         
1 1 1 5   -24 12 o 38.081  1.6369 14.758  1.2467  14.758  1.2467  ?       ?       38.081  1.6369 ?       ?      ?              ?         
1 1 1 5   -24 13 o 4.6454  1.1340 0.0000  0.0000  ?       ?       0.2264  0.1046  ?       ?      4.6454  1.1340 ?              ?         
1 1 1 5   -24 14 o 15.435  0.6356 2.4034  0.1957  2.5556  0.2738  2.2445  0.2798  15.940  0.8589 14.930  0.9371 1.009745       1.271174  
1 1 1 5   -24 15 o 6.7160  0.7520 0.4680  0.0965  0.4265  0.1480  0.4988  0.1273  6.3926  1.2018 7.0395  0.9044 -0.6469512     1.504055  
1 1 1 5   -24 16 o 4.2439  0.7580 0.1544  0.0908  -0.1338 0.1392  0.3678  0.1198  2.4510  1.1464 6.0368  0.9919 -3.585801      1.515961  
1 1 1 5   -24 17 o 11.419  0.8742 0.0000  0.0000  ?       ?       1.3140  0.1997  ?       ?      11.419  0.8742 ?              ?         
1 1 1 5   -24 18 o 8.3312  0.9464 0.7017  0.1577  0.7017  0.1577  ?       ?       8.3312  0.9464 ?       ?      ?              ?         
1 1 1 5   -24 19 o 14.001  0.8186 1.9796  0.2292  1.9796  0.2292  ?       ?       14.001  0.8186 ?       ?      ?              ?         
1 1 1 5   -24 20 o 17.885  0.9073 3.2413  0.3245  3.2413  0.3245  ?       ?       17.885  0.9073 ?       ?      ?              ?         
1 1 1 5   -24 21 o 5.6346  0.9586 0.3301  0.1198  0.5444  0.1704  0.1204  0.1685  7.2870  1.1693 3.9821  1.5194 3.304898       1.917262  
1 1 1 5   -24 22 o 10.061  0.7854 1.0732  0.1533  1.2692  0.2078  0.8390  0.2270  11.143  0.9323 8.9784  1.2643 2.164446       1.570850  
1 1 1 5   -24 23 o 10.255  0.8757 1.0064  0.1715  0.7939  0.2084  1.4523  0.3019  8.7337  1.1932 11.777  1.2820 -3.043027      1.751306  
1 1 1 5   -24 24 o 4.5981  1.2545 0.1773  0.1617  0.1928  0.2093  0.1542  0.2547  4.5886  1.7074 4.6076  1.8384 -0.1904106E-01 2.508988  
1 1 1 5   -24 25 o 2.6697  1.3349 0.0000  0.0000  ?       ?       -0.8064 0.3063  ?       ?      2.6697  1.3349 ?              ?         
1 1 1 5   -24 26 o 12.833  1.3887 0.0000  0.0000  ?       ?       1.7674  0.3564  ?       ?      12.833  1.3887 ?              ?         
1 1 1 5   -24 27 o 4.0245  1.7297 0.0499  0.2510  0.0499  0.2510  ?       ?       4.0245  1.7297 ?       ?      ?              ?         
1 1 1 5   -23 0  o 14.749  0.7042 2.1859  0.2076  2.1119  0.2960  2.2573  0.2911  14.502  1.0207 14.996  0.9706 -0.4938583     1.408447  
1 1 1 5   -23 1  o 18.851  0.7623 3.4495  0.2797  3.0856  0.3503  4.0894  0.4645  17.532  0.9991 20.171  1.1515 -2.638735      1.524515  
1 1 1 5   -23 2  o 18.448  0.9980 3.4158  0.3682  3.4158  0.3682  ?       ?       18.448  0.9980 ?       ?      ?              ?         
1 1 1 5   -23 3  o 59.096  2.5219 35.723  2.9807  35.723  2.9807  ?       ?       59.096  2.5219 ?       ?      ?              ?         
1 1 1 5   -23 4  o 25.483  0.8766 6.4183  0.4371  6.0282  0.5557  7.0511  0.7077  24.497  1.1342 26.470  1.3369 -1.973541      1.753184  
1 1 1 5   -23 5  o 50.847  2.1627 26.283  2.1993  26.283  2.1993  ?       ?       50.847  2.1627 ?       ?      ?              ?         
1 1 1 5   -23 6  o 36.389  1.5605 13.358  1.1357  13.358  1.1357  ?       ?       36.389  1.5605 ?       ?      ?              ?         
1 1 1 5   -23 7  o 23.490  1.0800 5.5415  0.5074  5.5415  0.5074  ?       ?       23.490  1.0800 ?       ?      ?              ?         
1 1 1 5   -23 8  o 29.300  1.2704 8.6387  0.7444  8.6387  0.7444  ?       ?       29.300  1.2704 ?       ?      ?              ?         
1 1 1 5   -23 9  o 30.745  1.1248 9.6887  0.6735  10.241  0.8745  8.8827  1.0561  31.879  1.3715 29.611  1.7833 2.268185       2.249698  
1 1 1 5   -23 10 f 34.143  1.0695 11.674  0.7224  11.121  0.9450  12.452  1.1205  33.198  1.4233 35.087  1.5967 -1.889069      2.138992  
1 1 1 5   -23 11 o 29.287  1.8237 8.7133  1.0682  8.7133  1.0682  ?       ?       29.287  1.8237 ?       ?      ?              ?         
1 1 1 5   -23 12 o 27.708  1.7427 7.7911  0.9657  7.7911  0.9657  ?       ?       27.708  1.7427 ?       ?      ?              ?         
1 1 1 5   -23 13 o 9.5445  1.5743 0.9238  0.3005  0.9238  0.3005  ?       ?       9.5445  1.5743 ?       ?      ?              ?         
1 1 1 5   -23 14 o 20.291  1.4875 4.5325  0.5593  5.7677  0.7437  2.9238  0.8487  23.829  1.5605 16.754  2.5329 7.074570       2.975057  
1 1 1 5   -23 15 o 8.6863  1.5595 1.0349  0.2905  1.2836  0.3142  -0.4287 0.7622  11.257  1.3954 6.1160  2.7894 5.140722       3.119022  
1 1 1 5   -23 16 o 8.2757  1.6317 0.8466  0.2720  0.9915  0.2934  -0.0376 0.7247  9.8734  1.4860 6.6780  2.9056 3.195359       3.263479  
1 1 1 5   -23 17 o 10.999  1.7320 1.1825  0.2831  1.1360  0.3063  1.4554  0.7415  10.570  1.4487 11.427  3.1464 -0.8569641     3.463923  
1 1 1 5   -23 18 o 10.139  1.7037 1.2527  0.2837  1.3506  0.3107  0.7626  0.6952  11.521  1.3484 8.7568  3.1292 2.764054       3.407322  
1 1 1 5   -23 19 o 4.6117  1.5711 -0.5639 0.2750  -0.6481 0.2991  -0.1040 0.6988  2.8881  1.4248 6.3354  2.8006 -3.447257      3.142210  
1 1 1 5   -23 20 o 16.501  1.3406 2.7343  0.3823  2.6180  0.4378  3.1077  0.7847  15.977  1.3702 17.024  2.3046 -1.046843      2.681138  
1 1 1 5   -23 22 o 13.909  1.4113 2.0016  0.3926  2.0016  0.3926  ?       ?       13.909  1.4113 ?       ?      ?              ?         
1 1 1 5   -23 23 o 15.041  0.9149 2.2834  0.2655  2.6438  0.4497  2.0905  0.3290  15.861  1.4176 14.220  1.1569 1.641709       1.829766  
1 1 1 5   -23 24 o 4.2423  1.8623 -0.0155 0.3032  -0.0155 0.3032  ?       ?       4.2423  1.8623 ?       ?      ?              ?         
1 1 1 5   -23 25 o 4.4607  1.2610 -0.0162 0.2013  0.3611  0.2881  -0.3764 0.2815  5.7877  2.0197 3.1337  1.5105 2.653999       2.522013  
1 1 1 5   -23 26 o 11.527  1.5384 1.4369  0.3547  1.4369  0.3547  ?       ?       11.527  1.5384 ?       ?      ?              ?         
1 1 1 5   -23 27 o 18.779  1.4334 3.8032  0.5384  3.8032  0.5384  ?       ?       18.779  1.4334 ?       ?      ?              ?         
1 1 1 5   -23 28 o 2.6984  1.3492 -0.7803 0.3117  -0.7803 0.3117  ?       ?       2.6984  1.3492 ?       ?      ?              ?         
1 1 1 5   -22 0  o 47.118  1.4408 22.376  1.3547  23.811  2.0006  21.161  1.8410  48.501  2.0624 45.736  2.0126 2.765366       2.881694  
1 1 1 5   -22 1  f 23.510  1.1113 5.5459  0.5225  5.5459  0.5225  ?       ?       23.510  1.1113 ?       ?      ?              ?         
1 1 1 5   -22 2  o 30.045  0.9806 8.7331  0.5715  7.7801  0.7115  10.467  0.9597  27.832  1.2781 32.258  1.4875 -4.425634      1.961219  
1 1 1 5   -22 3  o 47.590  2.1084 23.065  2.0021  24.930  2.9520  21.477  2.7245  49.360  2.9903 45.820  2.9730 3.539860       4.216724  
1 1 1 5   -22 4  o 30.356  1.5118 9.0026  0.8632  8.4309  1.0408  10.262  1.5450  28.916  1.7996 31.795  2.4296 -2.878893      3.023504  
1 1 1 5   -22 5  o 44.256  1.9926 19.665  1.7488  22.687  2.6922  17.459  2.3001  47.138  2.8557 41.374  2.7797 5.764027       3.985209  
1 1 1 5   -22 6  o 35.227  1.6752 12.631  1.1689  12.892  1.5587  12.295  1.7669  35.683  2.1841 34.771  2.5407 0.9120636      3.350485  
1 1 1 5   -22 7  o 33.685  1.0616 11.386  0.7142  12.171  1.0400  10.686  0.9825  34.782  1.4951 32.588  1.5075 2.193542       2.123159  
1 1 1 5   -22 8  o 47.762  1.4534 23.074  1.3880  23.744  1.9866  22.435  1.9402  48.441  2.0505 47.083  2.0604 1.357819       2.906842  
1 1 1 5   -22 9  f 42.946  1.5960 18.211  1.2476  17.522  1.4718  19.968  2.3518  41.668  1.7661 44.225  2.6589 -2.557419      3.191975  
1 1 1 5   -22 10 o 47.310  1.4371 22.648  1.3588  23.483  1.9667  21.885  1.8797  48.140  2.0426 46.479  2.0221 1.660770       2.874219  
1 1 1 5   -22 11 o 36.108  1.5361 13.146  1.1093  13.146  1.1093  ?       ?       36.108  1.5361 ?       ?      ?              ?         
1 1 1 5   -22 12 o 22.475  1.0151 5.0714  0.4563  5.0714  0.4563  ?       ?       22.475  1.0151 ?       ?      ?              ?         
1 1 1 5   -22 13 o 14.067  0.8111 1.9846  0.2282  1.9846  0.2282  ?       ?       14.067  0.8111 ?       ?      ?              ?         
1 1 1 5   -22 14 o 2.8471  1.1837 0.0000  0.0000  ?       ?       0.0181  0.1112  ?       ?      2.8471  1.1837 ?              ?         
1 1 1 5   -22 15 o 17.317  0.6607 3.0290  0.2265  3.1386  0.3030  2.8901  0.3411  17.681  0.8568 16.953  1.0059 0.7273045      1.321355  
1 1 1 5   -22 17 o 21.529  0.7485 4.6743  0.3218  4.9751  0.4559  4.3753  0.4544  22.225  1.0255 20.833  1.0906 1.392336       1.497032  
1 1 1 5   -22 18 o 23.730  1.0668 5.6823  0.5063  5.6823  0.5063  ?       ?       23.730  1.0668 ?       ?      ?              ?         
1 1 1 5   -22 19 o 15.032  0.8115 2.2729  0.2440  2.2729  0.2440  ?       ?       15.032  0.8115 ?       ?      ?              ?         
1 1 1 5   -22 20 o 16.140  0.6347 2.5839  0.2007  2.4286  0.2558  2.8324  0.3235  15.530  0.8237 16.750  0.9657 -1.219915      1.269301  
1 1 1 5   -22 21 f 5.1459  1.5070 0.2780  0.1649  0.2780  0.1649  ?       ?       5.1459  1.5070 ?       ?      ?              ?         
1 1 1 5   -22 23 o 12.487  0.9429 1.5833  0.2355  1.5833  0.2355  ?       ?       12.487  0.9429 ?       ?      ?              ?         
1 1 1 5   -22 24 o 7.5982  1.1839 0.6036  0.1701  0.4978  0.2113  0.7984  0.2867  6.7162  1.5948 8.4802  1.7503 -1.763975      2.367881  
1 1 1 5   -22 25 o 2.5892  1.2693 -0.4136 0.2231  -0.4136 0.2231  ?       ?       2.5892  1.2693 ?       ?      ?              ?         
1 1 1 5   -22 26 o 11.049  0.9756 1.1654  0.2041  0.8898  0.2455  1.7813  0.3670  9.1687  1.3387 12.928  1.4195 -3.759685      1.951224  
1 1 1 5   -22 27 o 11.581  1.6220 0.0000  0.0000  ?       ?       1.4671  0.3757  ?       ?      11.581  1.6220 ?              ?         
1 1 1 5   -22 28 o 3.3352  1.1347 -0.3293 0.2090  -0.2635 0.2532  -0.4698 0.3702  3.1228  1.4865 3.5475  1.7147 -0.4247389     2.269332  
1 1 1 5   -22 29 o 9.2727  2.1752 0.0000  0.0000  ?       ?       1.0596  0.3969  ?       ?      9.2727  2.1752 ?              ?         
1 1 1 5   -22 30 o 7.8964  2.3622 0.0000  0.0000  ?       ?       0.8386  0.4018  ?       ?      7.8964  2.3622 ?              ?         
1 1 1 5   -21 0  o 44.516  1.7415 20.625  1.4812  22.343  1.8876  17.870  2.3897  47.086  2.0044 41.946  2.8485 5.140369       3.483041  
1 1 1 5   -21 1  o 34.052  1.0919 11.649  0.7412  11.675  1.0092  11.618  1.0923  34.100  1.4797 34.005  1.6062 0.9551239E-01  2.183869  
1 1 1 5   -21 2  o 67.667  2.0334 46.440  2.7511  47.381  3.9476  45.553  3.8360  68.328  2.8887 67.006  2.8624 1.322212       4.066744  
1 1 1 5   -21 3  o 49.726  2.1038 24.918  2.0923  24.918  2.0923  ?       ?       49.726  2.1038 ?       ?      ?              ?         
1 1 1 5   -21 4  o 65.755  2.7788 43.817  3.6544  43.817  3.6544  ?       ?       65.755  2.7788 ?       ?      ?              ?         
1 1 1 5   -21 5  o 33.584  1.4492 11.321  0.9734  11.321  0.9734  ?       ?       33.584  1.4492 ?       ?      ?              ?         
1 1 1 5   -21 6  o 62.861  2.3334 39.906  2.7344  41.332  4.8730  39.251  3.3035  63.460  3.8394 62.261  2.6529 1.199284       4.666814  
1 1 1 5   -21 7  o 60.857  2.5670 37.486  3.1245  37.486  3.1245  ?       ?       60.857  2.5670 ?       ?      ?              ?         
1 1 1 5   -21 8  o 37.121  1.1424 13.745  0.8414  13.070  1.1108  14.652  1.2886  36.070  1.5399 38.172  1.6878 -2.102802      2.284726  
1 1 1 5   -21 9  o 36.519  1.3350 13.601  0.9627  14.966  1.3083  11.989  1.4216  38.568  1.6961 34.469  2.0621 4.098701       2.670009  
1 1 1 5   -21 10 f 47.466  2.0118 22.748  1.9099  22.748  1.9099  ?       ?       47.466  2.0118 ?       ?      ?              ?         
1 1 1 5   -21 11 o 32.872  1.2099 10.957  0.7649  11.142  0.9628  10.642  1.2594  33.286  1.4462 32.458  1.9400 0.8283005      2.419782  
1 1 1 5   -21 12 f 13.263  0.7477 1.5781  0.1872  1.0932  0.2274  2.5962  0.3296  10.438  1.0895 16.088  1.0243 -5.650687      1.495368  
1 1 1 5   -21 13 o 21.799  0.9474 4.7804  0.4130  4.6963  0.5835  4.8649  0.5847  21.606  1.3502 21.993  1.3293 -0.3864841     1.894750  
1 1 1 5   -21 14 o 25.422  1.0898 6.4504  0.5499  5.9775  0.7255  7.0892  0.8431  24.346  1.4899 26.498  1.5909 -2.151976      2.179595  
1 1 1 5   -21 15 o 25.033  1.0706 6.3305  0.5359  6.3728  0.7684  6.2905  0.7477  25.112  1.5299 24.955  1.4982 0.1573048      2.141291  
1 1 1 5   -21 16 o 21.965  0.9509 4.8606  0.4171  4.9771  0.6089  4.7576  0.5727  22.208  1.3708 21.721  1.3182 0.4877357      1.901821  
1 1 1 5   -21 17 o 23.142  0.9982 5.3528  0.4573  5.8863  0.7101  4.9746  0.5978  24.103  1.4730 22.181  1.3476 1.921368       1.996403  
1 1 1 5   -21 18 o 15.430  0.7234 2.3548  0.2199  2.6366  0.3490  2.1694  0.2831  16.175  1.0789 14.684  0.9640 1.491377       1.446787  
1 1 1 5   -21 19 o 16.422  0.7546 2.7087  0.2472  2.5519  0.3352  2.8956  0.3660  15.905  1.0538 16.938  1.0803 -1.033483      1.509148  
1 1 1 5   -21 20 o 5.3436  0.8322 0.2194  0.1189  -0.1397 0.1614  0.6460  0.1759  2.6911  1.2492 7.9961  1.0998 -5.305069      1.664324  
1 1 1 5   -21 21 o 11.196  0.7622 1.2647  0.1703  1.3941  0.2473  1.1481  0.2348  11.742  1.0530 10.650  1.1022 1.092154       1.524361  
1 1 1 5   -21 22 f 11.475  0.8761 1.3131  0.1965  0.9722  0.2594  1.7725  0.3011  9.7478  1.3305 13.202  1.1403 -3.454053      1.752282  
1 1 1 5   -21 23 o 10.536  0.9745 1.1447  0.2052  1.1650  0.2858  1.1230  0.2946  10.640  1.3432 10.431  1.4123 0.2088346      1.949032  
1 1 1 5   -21 24 o 6.9506  1.3701 0.4523  0.2124  0.8939  0.3432  0.1782  0.2704  8.9915  1.9628 4.9096  1.9121 4.081919       2.740158  
1 1 1 5   -21 25 o 3.5538  1.1939 -0.3438 0.2299  -0.3835 0.3434  -0.3117 0.3096  3.6021  1.7196 3.5055  1.6567 0.9654236E-01  2.387796  
1 1 1 5   -21 26 o 7.5425  1.2640 0.4792  0.2710  -0.3501 0.3784  1.3522  0.3882  3.8977  1.8385 11.187  1.7351 -7.289548      2.527980  
1 1 1 5   -21 27 o 4.2254  1.3862 -0.3086 0.2824  0.0146  0.4276  -0.5586 0.3761  4.9738  2.1957 3.4770  1.6926 1.496789       2.772369  
1 1 1 5   -21 28 o 5.5132  1.6534 0.1315  0.3264  0.4122  0.4776  -0.1145 0.4470  6.3255  2.5193 4.7009  2.1420 1.624592       3.306802  
1 1 1 5   -21 29 o 5.3557  1.6467 0.0547  0.3291  0.4336  0.5263  -0.1885 0.4218  6.3628  2.6019 4.3486  2.0190 2.014234       3.293388  
1 1 1 5   -21 30 o 5.0558  1.6052 -0.4274 0.3745  0.5911  0.5735  -1.1844 0.4945  6.7712  2.7353 3.3404  1.6807 3.430764       3.210404  
1 1 1 5   -21 31 o 5.8282  1.6918 0.3541  0.3455  -0.2564 0.6582  0.5863  0.4060  5.0342  2.3964 6.6223  2.3888 -1.588084      3.383619  
1 1 1 5   -20 0  o 91.933  2.7589 86.033  5.0695  88.101  7.3278  84.135  7.0206  92.974  3.9408 90.891  3.8621 2.082909       5.517755  
1 1 1 5   -20 1  o 82.712  2.4748 69.377  4.0937  70.077  5.8273  68.695  5.7522  83.122  3.5053 82.302  3.4946 0.8196411      4.949638  
1 1 1 5   -20 2  o 25.493  0.8737 6.0077  0.4257  8.3671  0.7500  4.8862  0.5171  28.899  1.2976 22.088  1.1705 6.810854       1.747489  
1 1 1 5   -20 3  o 67.356  2.8532 46.127  3.8401  47.374  5.5765  45.002  5.2957  68.206  4.0880 66.507  3.9813 1.698494       5.706371  
1 1 1 5   -20 4  o 54.830  2.3120 30.321  2.5286  31.650  3.7427  29.206  3.4296  55.916  3.3467 53.743  3.1908 2.173122       4.623986  
1 1 1 5   -20 5  o 65.848  2.7831 44.094  3.6645  44.647  5.2473  43.566  5.1199  66.245  3.9606 65.452  3.9112 0.7930603      5.566268  
1 1 1 5   -20 6  o 57.938  2.4790 0.0000  0.0000  ?       ?       33.804  2.8726  ?       ?      57.938  2.4790 ?              ?         
1 1 1 5   -20 7  o 53.340  2.2412 28.623  2.3910  28.623  2.3910  ?       ?       53.340  2.2412 ?       ?      ?              ?         
1 1 1 5   -20 8  o 32.390  1.3949 10.518  0.9036  10.518  0.9036  ?       ?       32.390  1.3949 ?       ?      ?              ?         
1 1 1 5   -20 9  o 18.574  0.9189 3.4545  0.3414  3.4545  0.3414  ?       ?       18.574  0.9189 ?       ?      ?              ?         
1 1 1 5   -20 10 o 85.083  2.5619 73.931  4.3559  76.072  6.3200  71.994  6.0118  86.234  3.6645 83.933  3.5813 2.300972       5.123899  
1 1 1 5   -20 11 o 23.815  1.0610 5.6834  0.5054  5.6834  0.5054  ?       ?       23.815  1.0610 ?       ?      ?              ?         
1 1 1 5   -20 13 o 15.915  0.8813 0.0000  0.0000  ?       ?       2.5379  0.2805  ?       ?      15.915  0.8813 ?              ?         
1 1 1 5   -20 14 o 11.167  0.8143 1.2494  0.1819  1.2494  0.1819  ?       ?       11.167  0.8143 ?       ?      ?              ?         
1 1 1 5   -20 15 o 36.273  1.1113 13.228  0.8050  14.042  1.1785  12.517  1.1021  37.314  1.5792 35.233  1.5640 2.081161       2.222659  
1 1 1 5   -20 16 o 10.758  0.7521 1.1600  0.1618  1.1600  0.1618  ?       ?       10.758  0.7521 ?       ?      ?              ?         
1 1 1 5   -20 17 f 7.5209  0.8405 0.5676  0.1264  0.5676  0.1264  ?       ?       7.5209  0.8405 ?       ?      ?              ?         
1 1 1 5   -20 18 o 16.599  0.6094 2.7751  0.2017  2.9891  0.2825  2.5530  0.2879  17.257  0.8187 15.941  0.9030 1.314995       1.218864  
1 1 1 5   -20 20 o 9.8502  0.8165 0.9753  0.1609  0.9753  0.1609  ?       ?       9.8502  0.8165 ?       ?      ?              ?         
1 1 1 5   -20 21 o 3.6331  1.4063 0.0871  0.1458  0.0871  0.1458  ?       ?       3.6331  1.4063 ?       ?      ?              ?         
1 1 1 5   -20 23 o 15.915  0.7225 2.6023  0.2266  2.8499  0.3060  2.3014  0.3374  16.788  0.9113 15.043  1.1213 1.744888       1.444947  
1 1 1 5   -20 24 o 4.1590  1.6372 0.1126  0.1995  0.1126  0.1995  ?       ?       4.1590  1.6372 ?       ?      ?              ?         
1 1 1 5   -20 25 o 3.2257  1.0535 -0.1562 0.1579  -0.1016 0.2018  -0.2425 0.2538  3.2027  1.4539 3.2488  1.5250 -0.4605126E-01 2.107017  
1 1 1 5   -20 26 o 6.8725  2.0509 0.0000  0.0000  ?       ?       0.5419  0.3031  ?       ?      6.8725  2.0509 ?              ?         
1 1 1 5   -20 27 o 9.9950  1.1530 1.1531  0.2089  1.3392  0.2668  0.8584  0.3358  11.348  1.1758 8.6422  1.9837 2.705530       2.305966  
1 1 1 5   -20 31 o 5.5007  1.4836 0.3428  0.2261  0.4027  0.2715  0.2075  0.4081  5.7786  1.9645 5.2227  2.2238 0.5559154      2.967277  
1 1 1 5   -19 0  o 80.800  3.4255 66.646  5.5352  67.100  7.8896  66.205  7.7677  81.064  4.8663 80.536  4.8225 0.5278549      6.851084  
1 1 1 5   -19 2  o 58.835  1.7647 34.715  2.0738  36.236  3.0296  33.374  2.8448  60.041  2.5229 57.628  2.4683 2.413601       3.529481  
1 1 1 5   -19 3  o 74.853  2.2319 56.237  3.3316  59.457  4.9464  53.564  4.5073  76.793  3.2206 72.912  3.0909 3.881737       4.463847  
1 1 1 5   -19 4  o 23.208  1.1048 5.3912  0.5128  5.3912  0.5128  ?       ?       23.208  1.1048 ?       ?      ?              ?         
1 1 1 5   -19 5  o 65.793  1.9589 43.488  2.5747  44.987  3.7511  42.153  3.5403  66.858  2.8053 64.728  2.7348 2.130058       3.917720  
1 1 1 5   -19 7  o 74.647  2.2203 56.145  3.3116  57.818  4.8119  54.640  4.5644  75.694  3.1786 73.601  3.1008 2.093071       4.440514  
1 1 1 5   -19 8  f 58.940  1.7555 34.944  2.0693  35.229  2.9352  34.662  2.9177  59.179  2.4799 58.700  2.4853 0.4793510      3.510931  
1 1 1 5   -19 9  o 63.037  2.6420 40.023  3.3309  40.023  3.3309  ?       ?       63.037  2.6420 ?       ?      ?              ?         
1 1 1 5   -19 11 o 43.261  1.3038 18.778  1.1275  19.436  1.6277  18.171  1.5632  43.988  1.8501 42.534  1.8376 1.453384       2.607631  
1 1 1 5   -19 12 o 53.192  1.5903 28.462  1.6894  29.687  2.4721  27.388  2.3141  54.258  2.2781 52.126  2.2197 2.131847       3.180633  
1 1 1 5   -19 13 o 12.126  0.8787 0.0000  0.0000  ?       ?       1.4724  0.2131  ?       ?      12.126  0.8787 ?              ?         
1 1 1 5   -19 14 o 74.004  3.1676 55.994  4.6883  55.994  4.6883  ?       ?       74.004  3.1676 ?       ?      ?              ?         
1 1 1 5   -19 15 o 33.133  1.0196 11.042  0.6755  11.282  0.9539  10.801  0.9566  33.496  1.4239 32.769  1.4596 0.7261963      2.039129  
1 1 1 5   -19 16 o 27.441  1.1819 7.5632  0.6487  7.5632  0.6487  ?       ?       27.441  1.1819 ?       ?      ?              ?         
1 1 1 5   -19 17 o 31.351  1.3352 9.8963  0.8372  9.8963  0.8372  ?       ?       31.351  1.3352 ?       ?      ?              ?         
1 1 1 5   -19 18 o 21.443  0.7275 4.6344  0.3110  4.9738  0.4356  4.2814  0.4443  22.251  0.9788 20.635  1.0765 1.616644       1.454947  
1 1 1 5   -19 19 o 15.703  0.6030 2.4814  0.1881  2.5270  0.2531  2.4252  0.2811  15.869  0.7976 15.538  0.9046 0.3306236      1.205981  
1 1 1 5   -19 20 o 12.899  0.7756 1.6705  0.2001  1.6705  0.2001  ?       ?       12.899  0.7756 ?       ?      ?              ?         
1 1 1 5   -19 21 o 10.451  0.8647 1.0988  0.1808  1.0988  0.1808  ?       ?       10.451  0.8647 ?       ?      ?              ?         
1 1 1 5   -19 22 o 19.774  1.0632 0.0000  0.0000  ?       ?       3.9500  0.4205  ?       ?      19.774  1.0632 ?              ?         
1 1 1 5   -19 23 o 11.582  0.9232 1.3539  0.2139  1.3539  0.2139  ?       ?       11.582  0.9232 ?       ?      ?              ?         
1 1 1 5   -19 24 o 18.480  1.0422 3.1046  0.2920  2.9038  0.3173  4.2138  0.7458  16.932  0.9369 20.027  1.8620 -3.094307      2.084435  
1 1 1 5   -19 25 f 9.6175  1.1586 0.9452  0.2228  0.9452  0.2228  ?       ?       9.6175  1.1586 ?       ?      ?              ?         
1 1 1 5   -19 26 o 5.5702  2.0573 0.0000  0.0000  ?       ?       0.2967  0.3028  ?       ?      5.5702  2.0573 ?              ?         
1 1 1 5   -19 27 o 4.2328  1.2292 -0.1382 0.1823  -0.3927 0.2247  0.3517  0.3117  2.6372  1.2882 5.8284  2.0940 -3.191163      2.458450  
1 1 1 5   -19 28 o 9.9295  1.1867 1.3010  0.2278  2.1845  0.3085  0.2423  0.3377  14.511  1.0631 5.3477  2.1221 9.163717       2.373496  
1 1 1 5   -19 29 o 6.4745  1.3790 0.3397  0.1950  0.1232  0.2290  0.9090  0.3714  4.2764  1.7281 8.6725  2.1495 -4.396097      2.758021  
1 1 1 5   -19 30 o 5.2562  1.2964 -0.1638 0.2104  -0.5936 0.2527  0.8065  0.3797  2.5185  1.2546 7.9938  2.2691 -5.475324      2.592872  
1 1 1 5   -19 31 f 7.4902  1.7322 0.6629  0.2545  0.6629  0.2545  ?       ?       7.4902  1.7322 ?       ?      ?              ?         
1 1 1 5   -18 0  o 148.936 4.4766 226.911 13.331  223.937 18.611  230.045 19.105  147.956 6.2895 149.916 6.3719 -1.959946      8.953131  
1 1 1 5   -18 1  o 39.002  1.1993 15.081  0.9263  14.197  1.2136  16.314  1.4337  37.651  1.6116 40.353  1.7765 -2.702290      2.398604  
1 1 1 5   -18 2  o 74.983  2.2257 56.415  3.3321  58.804  4.8890  54.342  4.5534  76.455  3.1973 73.510  3.0971 2.944725       4.451418  
1 1 1 5   -18 3  o 75.280  2.2339 56.476  3.3398  61.356  5.1010  52.814  4.4185  78.085  3.2663 72.475  3.0483 5.609657       4.467734  
1 1 1 5   -18 4  o 64.830  1.9297 42.165  2.5004  43.499  3.6201  40.948  3.4576  65.808  2.7505 63.853  2.7075 1.954559       3.859483  
1 1 1 5   -18 5  o 50.866  1.5392 25.919  1.5651  26.751  2.2584  25.150  2.1709  51.650  2.1862 50.081  2.1674 1.568485       3.078490  
1 1 1 5   -18 8  o 62.083  1.8508 38.577  2.2927  40.695  3.3865  36.786  3.1152  63.646  2.6604 60.520  2.5736 3.125256       3.701536  
1 1 1 5   -18 9  o 45.741  1.7227 21.503  1.5098  22.929  1.9190  19.185  2.4462  47.811  2.0068 43.671  2.8007 4.140030       3.445448  
1 1 1 5   -18 10 o 34.187  1.0559 11.675  0.7185  11.367  0.9642  12.059  1.0774  33.685  1.4312 34.689  1.5529 -1.004719      2.111820  
1 1 1 5   -18 11 o 54.198  1.6173 29.466  1.7508  30.650  2.5567  28.421  2.4026  55.217  2.3151 53.178  2.2590 2.039215       3.234613  
1 1 1 5   -18 13 o 39.171  1.1945 15.325  0.9330  16.402  1.3863  14.433  1.2615  40.420  1.7149 37.921  1.6633 2.498611       2.389011  
1 1 1 5   -18 14 o 32.173  0.9883 10.342  0.6324  9.9938  0.8452  10.786  0.9533  31.564  1.3389 32.782  1.4540 -1.217640      1.976524  
1 1 1 5   -18 16 o 15.582  0.5974 2.4236  0.1826  2.3873  0.2356  2.4784  0.2891  15.439  0.7630 15.726  0.9193 -0.2864847     1.194705  
1 1 1 5   -18 17 o 15.751  0.7624 2.4852  0.2402  2.4852  0.2402  ?       ?       15.751  0.7624 ?       ?      ?              ?         
1 1 1 5   -18 18 o 10.156  0.5523 0.9870  0.1087  0.8570  0.1350  1.2274  0.1835  9.2480  0.7297 11.064  0.8294 -1.816103      1.104682  
1 1 1 5   -18 19 o 1.6849  0.8425 -0.3528 0.1222  -0.3528 0.1222  ?       ?       1.6849  0.8425 ?       ?      ?              ?         
1 1 1 5   -18 20 o 9.1480  0.8369 0.8402  0.1531  0.8402  0.1531  ?       ?       9.1480  0.8369 ?       ?      ?              ?         
1 1 1 5   -18 22 o 2.9246  1.3971 0.0000  0.0000  ?       ?       -0.2985 0.2278  ?       ?      2.9246  1.3971 ?              ?         
1 1 1 5   -18 23 o 16.400  0.9142 2.7111  0.2999  2.7111  0.2999  ?       ?       16.400  0.9142 ?       ?      ?              ?         
1 1 1 5   -18 25 o 4.5369  1.8897 0.0000  0.0000  ?       ?       0.0708  0.2842  ?       ?      4.5369  1.8897 ?              ?         
1 1 1 5   -18 26 o 7.0562  1.6213 0.5407  0.2241  0.5407  0.2241  ?       ?       7.0562  1.6213 ?       ?      ?              ?         
1 1 1 5   -18 27 o 8.6706  1.4069 0.7917  0.2440  0.7917  0.2440  ?       ?       8.6706  1.4069 ?       ?      ?              ?         
1 1 1 5   -18 28 o 14.829  0.8872 2.2947  0.2627  2.2711  0.3607  2.3213  0.3833  14.765  1.2216 14.894  1.2869 -0.1294241     1.774338  
1 1 1 5   -18 29 o 6.6865  1.6431 0.4887  0.2294  0.4805  0.2529  0.5268  0.5452  6.4599  1.8579 6.9131  2.7106 -0.4531593     3.286232  
1 1 1 5   -18 30 o 14.304  1.2844 0.0683  0.2519  -0.3605 0.2589  7.7242  1.0940  2.9611  1.4317 25.647  2.1328 -22.68563      2.568816  
1 1 1 5   -18 31 o 4.0822  2.0249 0.0000  0.0000  ?       ?       -1.0779 0.6249  ?       ?      4.0822  2.0249 ?              ?         
1 1 1 5   -18 32 o 4.5138  1.3816 0.0391  0.2054  -0.0540 0.2400  0.2934  0.3967  3.5472  1.5997 5.4804  2.2530 -1.933202      2.763122  
1 1 1 5   -17 0  o 58.212  1.7383 33.878  2.0188  35.702  2.9856  32.341  2.7401  59.647  2.5027 56.777  2.4130 2.870056       3.476559  
1 1 1 5   -17 1  o 20.861  1.0322 4.3542  0.4307  4.3542  0.4307  ?       ?       20.861  1.0322 ?       ?      ?              ?         
1 1 1 5   -17 2  o 85.578  2.5381 73.723  4.3434  74.774  6.2150  72.720  6.0724  86.171  3.6062 84.985  3.5727 1.186409       5.076265  
1 1 1 5   -17 3  o 52.692  1.5742 27.808  1.6578  28.602  2.4006  27.085  2.2921  53.408  2.2474 51.975  2.2050 1.432861       3.148467  
1 1 1 5   -17 4  o 53.968  1.6072 29.144  1.7322  30.339  2.5337  28.095  2.3736  55.003  2.3032 52.933  2.2421 2.069214       3.214315  
1 1 1 5   -17 5  o 34.170  1.0803 11.627  0.7334  11.177  0.9745  12.216  1.1137  33.412  1.4582 34.927  1.5943 -1.514702      2.160583  
1 1 1 5   -17 6  f 60.159  2.2214 35.159  2.4147  39.274  4.6326  33.623  2.8294  62.429  3.7103 57.889  2.4439 4.539909       4.442814  
1 1 1 5   -17 7  o 104.970 3.8719 110.618 7.5246  116.096 13.627  108.215 9.0254  106.485 6.3984 103.454 4.3620 3.030647       7.743783  
1 1 1 5   -17 8  o 60.879  2.5748 37.217  3.1271  39.299  4.6269  35.466  4.2429  62.432  3.7056 59.326  3.5759 3.105450       5.149578  
1 1 1 5   -17 9  o 23.314  1.2694 5.5565  0.5766  6.0541  0.7571  4.8689  0.8899  24.588  1.5395 22.039  2.0188 2.548641       2.538883  
1 1 1 5   -17 10 o 122.841 5.2976 146.623 12.384  127.795 14.990  187.094 21.977  111.556 6.7186 134.126 8.1926 -22.57016      10.59523  
1 1 1 5   -17 11 o 54.369  2.3105 29.451  2.4934  32.489  3.8242  27.205  3.2885  56.768  3.3682 51.971  3.1637 4.796635       4.621071  
1 1 1 5   -17 12 o 57.742  2.2011 29.992  2.0929  27.565  2.3260  40.315  4.7971  52.389  2.2199 63.094  3.8016 -10.70541      4.402255  
1 1 1 5   -17 13 o 74.247  2.7390 55.631  3.7865  55.046  4.5754  56.903  6.7455  73.833  3.0985 74.662  4.5174 -0.8286896     5.477901  
1 1 1 5   -17 14 o 34.142  1.3494 11.747  0.8954  15.627  1.3105  8.3502  1.2263  39.465  1.6604 28.819  2.1276 10.64683       2.698832  
1 1 1 5   -17 15 o 16.774  0.7984 2.8164  0.2678  2.8164  0.2678  ?       ?       16.774  0.7984 ?       ?      ?              ?         
1 1 1 5   -17 16 o 20.329  0.6770 4.1247  0.2729  4.0285  0.3610  4.2529  0.4168  20.055  0.9000 20.602  1.0116 -0.5467396     1.354003  
1 1 1 5   -17 17 o 26.947  0.8423 7.2933  0.4536  7.4576  0.6330  7.1200  0.6503  27.262  1.1610 26.632  1.2208 0.6290970      1.684689  
1 1 1 5   -17 19 f 26.622  1.1448 7.1234  0.6095  7.1234  0.6095  ?       ?       26.622  1.1448 ?       ?      ?              ?         
1 1 1 5   -17 21 o 4.8240  1.7187 0.0000  0.0000  ?       ?       0.2042  0.2096  ?       ?      4.8240  1.7187 ?              ?         
1 1 1 5   -17 22 o 16.185  1.0393 0.0000  0.0000  ?       ?       2.6393  0.3364  ?       ?      16.185  1.0393 ?              ?         
1 1 1 5   -17 23 o 10.723  0.8973 1.2855  0.1693  1.6689  0.2236  0.7709  0.2591  12.880  0.8681 8.5671  1.5706 4.312629       1.794538  
1 1 1 5   -17 24 o 2.2324  1.1011 -0.3924 0.1784  -0.3924 0.1784  ?       ?       2.2324  1.1011 ?       ?      ?              ?         
1 1 1 5   -17 25 f 4.7355  1.2633 0.1583  0.1510  0.1181  0.1788  0.2584  0.2821  4.0581  1.5603 5.4129  1.9873 -1.354772      2.526628  
1 1 1 5   -17 26 o 13.325  1.2781 0.0000  0.0000  ?       ?       1.8225  0.3406  ?       ?      13.325  1.2781 ?              ?         
1 1 1 5   -17 27 o 10.943  1.0803 1.2315  0.2364  1.2315  0.2364  ?       ?       10.943  1.0803 ?       ?      ?              ?         
1 1 1 5   -17 28 f 3.3515  1.5051 -0.0731 0.2103  -0.0731 0.2103  ?       ?       3.3515  1.5051 ?       ?      ?              ?         
1 1 1 5   -17 29 o 4.8479  1.3248 0.0707  0.1797  -0.0875 0.2125  0.4678  0.3366  3.2989  1.4954 6.3970  2.1872 -3.098139      2.649545  
1 1 1 5   -17 30 o 10.451  1.7211 0.0000  0.0000  ?       ?       1.2131  0.3597  ?       ?      10.451  1.7211 ?              ?         
1 1 1 5   -17 31 o 4.0028  1.8728 0.0000  0.0000  ?       ?       -0.2094 0.3719  ?       ?      4.0028  1.8728 ?              ?         
1 1 1 5   -17 32 o 9.2371  1.4756 0.9528  0.2726  0.9528  0.2726  ?       ?       9.2371  1.4756 ?       ?      ?              ?         
1 1 1 5   -16 0  o 22.275  0.8075 4.9453  0.3590  5.3731  0.5263  4.5728  0.4910  23.173  1.1355 21.378  1.1484 1.795519       1.615042  
1 1 1 5   -16 1  o 73.138  2.1691 53.640  3.1695  55.367  4.6122  52.094  4.3630  74.248  3.1059 72.027  3.0287 2.220604       4.338176  
1 1 1 5   -16 2  o 60.346  2.5566 36.626  3.0854  37.072  4.3712  36.184  4.3558  60.713  3.5999 59.979  3.6311 0.7340927      5.113139  
1 1 1 5   -16 3  o 193.423 8.5340 398.083 33.008  402.989 47.205  393.388 46.172  194.527 12.133 192.320 12.004 2.206787       17.06793  
1 1 1 5   -16 4  o 52.160  1.9287 27.262  1.8768  27.197  2.2747  27.398  3.3215  52.095  2.1832 52.225  3.1800 -0.1298714     3.857310  
1 1 1 5   -16 5  o 141.174 4.2106 202.565 11.889  202.896 16.838  202.236 16.788  141.287 5.9589 141.061 5.9506 0.2268372      8.421269  
1 1 1 5   -16 6  o 99.664  3.6465 99.782  6.7694  102.865 12.078  98.369  8.1740  100.552 6.0056 98.775  4.1377 1.777809       7.293008  
1 1 1 5   -16 7  o 156.581 4.6974 250.330 14.696  257.402 21.362  243.976 20.249  158.632 6.7331 154.531 6.5518 4.100571       9.394704  
1 1 1 5   -16 8  o 122.468 3.6478 152.052 8.9330  153.995 12.784  150.198 12.487  123.223 5.1876 121.713 5.1297 1.509521       7.295520  
1 1 1 5   -16 9  o 7.2625  1.1129 0.9009  0.1723  1.0833  0.1779  -1.8604 0.6920  10.406  0.8546 4.1187  2.0551 6.287501       2.225727  
1 1 1 5   -16 10 o 61.398  1.8184 37.841  2.2327  37.587  3.1284  38.105  3.1873  61.190  2.5563 61.607  2.5868 -0.4169655     3.636821  
1 1 1 5   -16 11 o 105.299 3.1271 112.147 6.5856  111.840 9.2836  112.458 9.3434  105.156 4.4142 105.442 4.4306 -0.2859192     6.254258  
1 1 1 5   -16 12 o 91.764  3.9324 85.013  7.2170  85.013  7.2170  ?       ?       91.764  3.9324 ?       ?      ?              ?         
1 1 1 5   -16 13 o 45.495  1.9032 20.759  1.7318  20.759  1.7318  ?       ?       45.495  1.9032 ?       ?      ?              ?         
1 1 1 5   -16 14 o 21.998  0.7209 4.7872  0.3123  4.5382  0.4034  5.1599  0.4935  21.294  0.9473 22.702  1.0869 -1.408659      1.441783  
1 1 1 5   -16 15 o 31.343  0.9612 9.7942  0.5988  9.4187  0.7970  10.281  0.9073  30.660  1.2998 32.026  1.4165 -1.366436      1.922486  
1 1 1 5   -16 16 o 36.815  1.1203 13.539  0.8226  14.564  1.2197  12.684  1.1141  38.085  1.6012 35.545  1.5672 2.540257       2.240533  
1 1 1 5   -16 17 o 65.444  2.7697 43.481  3.6252  43.481  3.6252  ?       ?       65.444  2.7697 ?       ?      ?              ?         
1 1 1 5   -16 18 o 36.808  1.1152 13.565  0.8184  14.553  1.2179  12.752  1.1050  38.020  1.6017 35.596  1.5521 2.423477       2.230309  
1 1 1 5   -16 19 o 48.493  1.4675 23.773  1.4207  25.051  2.0861  22.668  1.9403  49.697  2.0988 47.289  2.0515 2.408676       2.934903  
1 1 1 5   -16 20 o 17.208  0.8307 2.9698  0.2859  2.9698  0.2859  ?       ?       17.208  0.8307 ?       ?      ?              ?         
1 1 1 5   -16 21 o 14.728  0.6658 2.1582  0.1910  2.0920  0.2423  2.2671  0.3106  14.439  0.8389 15.017  1.0342 -0.5788250     1.331657  
1 1 1 5   -16 23 o 8.4423  1.0581 0.7191  0.1787  0.7191  0.1787  ?       ?       8.4423  1.0581 ?       ?      ?              ?         
1 1 1 5   -16 24 o 5.3873  1.5426 0.3041  0.1747  0.3041  0.1747  ?       ?       5.3873  1.5426 ?       ?      ?              ?         
1 1 1 5   -16 25 o 6.7510  1.4355 0.4841  0.1880  0.4841  0.1880  ?       ?       6.7510  1.4355 ?       ?      ?              ?         
1 1 1 5   -16 26 o 14.970  1.0284 2.2786  0.3079  2.2786  0.3079  ?       ?       14.970  1.0284 ?       ?      ?              ?         
1 1 1 5   -16 27 o 6.5631  2.3716 0.0000  0.0000  ?       ?       0.4291  0.4003  ?       ?      6.5631  2.3716 ?              ?         
1 1 1 5   -16 28 o 6.8426  1.7332 0.1643  0.3449  1.1569  0.5876  -0.3576 0.4261  9.5196  2.8585 4.1656  1.9608 5.353983       3.466393  
1 1 1 5   -16 29 o 12.344  2.0049 0.0000  0.0000  ?       ?       1.7096  0.4950  ?       ?      12.344  2.0049 ?              ?         
1 1 1 5   -16 30 o 5.7611  1.8067 -0.3652 0.4068  0.7724  0.7320  -0.8737 0.4894  7.8105  3.1163 3.7116  1.8291 4.098973       3.613429  
1 1 1 5   -16 31 o 5.0018  1.7609 0.2657  0.2194  0.2657  0.2194  ?       ?       5.0018  1.7609 ?       ?      ?              ?         
1 1 1 5   -15 0  o 62.612  1.8571 39.207  2.3214  40.820  3.4087  37.811  3.1701  63.807  2.6711 61.416  2.5808 2.391247       3.714234  
1 1 1 5   -15 1  o 125.482 3.7190 158.931 9.3293  161.912 13.431  156.153 12.968  126.607 5.3043 124.356 5.2141 2.250801       7.437952  
1 1 1 5   -15 2  o 147.987 4.4023 221.883 13.024  226.118 18.765  217.948 18.090  149.330 6.2831 146.644 6.1679 2.685974       8.804551  
1 1 1 5   -15 3  o 96.496  2.8564 93.507  5.5063  96.609  8.0237  90.746  7.5703  97.998  4.0938 94.993  3.9847 3.005409       5.712834  
1 1 1 5   -15 4  o 27.550  0.8834 7.5867  0.4860  7.4673  0.6669  7.7220  0.7097  27.319  1.2205 27.780  1.2774 -0.4612122     1.766719  
1 1 1 5   -15 5  f 103.271 3.0562 107.190 6.3038  110.960 9.2096  103.867 8.6467  104.966 4.3870 101.576 4.2563 3.389404       6.112399  
1 1 1 5   -15 6  o 27.939  1.2646 7.8107  0.7066  7.8107  0.7066  ?       ?       27.939  1.2646 ?       ?      ?              ?         
1 1 1 5   -15 7  o 69.191  2.0487 47.756  2.8229  50.971  4.2371  45.190  3.7853  71.267  2.9727 67.115  2.8200 4.151222       4.097495  
1 1 1 5   -15 8  f 47.430  1.4134 22.500  1.3395  23.336  1.9479  21.751  1.8449  48.264  2.0180 46.597  1.9796 1.666740       2.826817  
1 1 1 5   -15 9  o 53.785  1.9392 29.177  1.9828  29.503  2.4570  28.568  3.3578  54.248  2.2645 53.321  3.1487 0.9278641      3.878484  
1 1 1 5   -15 10 o 31.868  1.3448 9.6183  0.8195  12.094  1.4361  8.4228  0.9980  34.737  2.0671 29.000  1.7207 5.737488       2.689531  
1 1 1 5   -15 11 o 31.092  1.3071 9.6588  0.8109  10.061  1.1973  9.3184  1.1021  31.687  1.8892 30.498  1.8068 1.188652       2.614134  
1 1 1 5   -15 12 o 30.023  1.2631 9.0250  0.7581  8.8343  1.0537  9.2296  1.0916  29.695  1.7742 30.351  1.7983 -0.6563454     2.526149  
1 1 1 5   -15 13 o 49.843  2.0823 24.970  2.0757  24.954  2.9351  24.986  2.9359  49.827  2.9453 49.859  2.9442 -0.3229523E-01 4.164507  
1 1 1 5   -15 14 o 40.740  1.7043 16.450  1.3740  18.169  2.1380  15.240  1.7935  42.521  2.5140 38.959  2.3018 3.562073       3.408607  
1 1 1 5   -15 15 o 14.271  0.6672 1.9053  0.1809  2.4736  0.3229  1.6450  0.2185  15.720  1.0270 12.821  0.8520 2.898265       1.334393  
1 1 1 5   -15 16 o 38.412  1.6098 14.732  1.2292  15.837  1.8661  13.885  1.6337  39.667  2.3522 37.156  2.1985 2.510201       3.219657  
1 1 1 5   -15 17 f 78.851  2.9518 62.796  4.2755  67.060  7.8726  61.012  5.0918  80.289  4.9026 77.412  3.2888 2.877701       5.903560  
1 1 1 5   -15 18 o 25.312  0.9662 6.4649  0.4762  6.2865  0.7609  6.5798  0.6105  25.011  1.5211 25.612  1.1918 -0.6011906     1.932337  
1 1 1 5   -15 19 o 36.762  1.3678 13.507  0.9398  14.078  1.6709  13.243  1.1366  37.258  2.2422 36.265  1.5671 0.9930801      2.735579  
1 1 1 5   -15 20 o 22.858  1.4624 5.2651  0.6686  5.2651  0.6686  ?       ?       22.858  1.4624 ?       ?      ?              ?         
1 1 1 5   -15 21 o 15.993  0.8361 2.5663  0.2674  2.5663  0.2674  ?       ?       15.993  0.8361 ?       ?      ?              ?         
1 1 1 5   -15 23 o 2.8427  0.9615 -0.2560 0.1425  -0.2357 0.1724  -0.2997 0.2533  2.5258  1.2087 3.1596  1.4957 -0.6338005     1.923049  
1 1 1 5   -15 25 o 3.0568  1.3647 -0.0679 0.1707  -0.0679 0.1707  ?       ?       3.0568  1.3647 ?       ?      ?              ?         
1 1 1 5   -15 26 o 7.9053  1.1570 0.6370  0.1829  0.6370  0.1829  ?       ?       7.9053  1.1570 ?       ?      ?              ?         
1 1 1 5   -15 27 o 8.4364  1.1840 0.7281  0.1998  0.7281  0.1998  ?       ?       8.4364  1.1840 ?       ?      ?              ?         
1 1 1 5   -15 28 o 3.3374  1.0327 -0.1486 0.1602  0.1163  0.1855  -0.9282 0.3181  4.0354  1.5812 2.6394  1.3287 1.396021       2.065344  
1 1 1 5   -15 30 o 2.2514  1.1218 -0.4971 0.2025  -0.4971 0.2025  ?       ?       2.2514  1.1218 ?       ?      ?              ?         
1 1 1 5   -15 31 f 6.4291  1.6777 0.4742  0.2180  0.4742  0.2180  ?       ?       6.4291  1.6777 ?       ?      ?              ?         
1 1 1 5   -14 0  o 26.527  0.8815 7.0189  0.4670  7.5253  0.6811  6.5699  0.6414  27.427  1.2417 25.626  1.2515 1.800198       1.762984  
1 1 1 5   -14 1  o 43.347  1.3120 18.493  1.1247  20.896  1.7576  16.826  1.4636  45.690  1.9234 41.003  1.7848 4.687160       2.623915  
1 1 1 5   -14 2  o 75.216  2.2217 56.485  3.3317  59.535  4.9543  53.966  4.5016  77.058  3.2147 73.374  3.0676 3.683640       4.443424  
1 1 1 5   -14 3  o 49.708  1.7846 25.040  1.7099  25.909  2.1688  23.615  2.7794  50.871  2.1317 48.544  2.8627 2.326950       3.569238  
1 1 1 5   -14 4  o 193.458 8.3093 387.407 32.119  398.148 46.664  377.737 44.276  195.910 11.910 191.005 11.590 4.905884       16.61857  
1 1 1 5   -14 5  o 121.121 5.0972 148.717 12.340  151.998 17.838  145.705 17.088  122.382 7.2879 119.860 7.1282 2.522141       10.19433  
1 1 1 5   -14 6  o 139.683 5.1542 194.066 13.169  208.877 24.510  188.056 15.614  142.918 8.5749 136.448 5.7215 6.469894       10.30848  
1 1 1 5   -14 7  o 66.953  1.9792 44.659  2.6375  47.800  3.9731  42.183  3.5267  69.040  2.8774 64.867  2.7184 4.173607       3.958421  
1 1 1 5   -14 8  o 46.074  1.3838 20.714  1.2502  23.985  2.0241  18.696  1.5896  48.936  2.0682 43.213  1.8392 5.723217       2.767684  
1 1 1 5   -14 9  o 148.895 4.4777 224.634 13.312  235.417 19.530  215.279 18.192  152.193 6.4163 145.598 6.2473 6.594025       8.955342  
1 1 1 5   -14 10 o 63.745  1.8826 40.750  2.3996  41.375  3.4417  40.158  3.3473  64.220  2.6796 63.271  2.6452 0.9489746      3.765294  
1 1 1 5   -14 11 o 72.068  2.1296 51.955  3.0598  54.852  4.5522  49.567  4.1325  73.885  3.0806 70.250  2.9413 3.634995       4.259261  
1 1 1 5   -14 12 o 97.086  2.8834 95.091  5.5977  96.402  8.0082  93.838  7.8276  97.736  4.0969 96.435  4.0585 1.300262       5.766755  
1 1 1 5   -14 13 f 31.047  1.3069 9.6491  0.8115  9.6491  0.8115  ?       ?       31.047  1.3069 ?       ?      ?              ?         
1 1 1 5   -14 15 o 87.739  2.6083 77.448  4.5607  82.056  6.8065  73.694  6.1439  90.073  3.7783 85.406  3.5969 4.667915       5.216650  
1 1 1 5   -14 16 o 39.650  1.1904 15.722  0.9425  16.550  1.3811  15.001  1.2893  40.622  1.7000 38.678  1.6667 1.944664       2.380728  
1 1 1 5   -14 17 o 30.515  1.2907 9.3316  0.7877  9.3316  0.7877  ?       ?       30.515  1.2907 ?       ?      ?              ?         
1 1 1 5   -14 18 o 29.219  0.9070 8.4976  0.5277  9.2715  0.7927  7.8817  0.7072  30.403  1.3037 28.034  1.2614 2.368368       1.814063  
1 1 1 5   -14 19 o 50.764  2.1385 26.055  2.1712  26.055  2.1712  ?       ?       50.764  2.1385 ?       ?      ?              ?         
1 1 1 5   -14 20 o 10.409  0.6930 1.0005  0.1325  0.8854  0.1553  1.3087  0.2541  9.3995  0.8262 11.418  1.1129 -2.018694      1.386030  
1 1 1 5   -14 21 o 26.469  1.1713 7.0450  0.6201  7.0450  0.6201  ?       ?       26.469  1.1713 ?       ?      ?              ?         
1 1 1 5   -14 22 o 9.2057  1.3385 0.0000  0.0000  ?       ?       0.8549  0.2464  ?       ?      9.2057  1.3385 ?              ?         
1 1 1 5   -14 23 o 3.3406  1.5566 0.0000  0.0000  ?       ?       -0.2298 0.2536  ?       ?      3.3406  1.5566 ?              ?         
1 1 1 5   -14 24 o 16.281  1.0094 2.6723  0.3287  2.6723  0.3287  ?       ?       16.281  1.0094 ?       ?      ?              ?         
1 1 1 5   -14 25 o 5.2721  0.9197 0.2886  0.1472  0.5811  0.1710  -0.5464 0.2890  7.5761  1.1287 2.9681  1.4524 4.608004       1.839382  
1 1 1 5   -14 26 o 10.265  0.9451 1.0658  0.1940  1.0658  0.1940  ?       ?       10.265  0.9451 ?       ?      ?              ?         
1 1 1 5   -14 28 o 7.4595  1.9695 0.0000  0.0000  ?       ?       0.6289  0.2982  ?       ?      7.4595  1.9695 ?              ?         
1 1 1 5   -14 29 o 6.9332  2.0822 0.0000  0.0000  ?       ?       0.5526  0.3117  ?       ?      6.9332  2.0822 ?              ?         
1 1 1 5   -14 30 o 3.5027  1.6746 0.0000  0.0000  ?       ?       -0.3611 0.3288  ?       ?      3.5027  1.6746 ?              ?         
1 1 1 5   -14 31 o 2.9466  1.3666 -0.1363 0.1926  -0.1363 0.1926  ?       ?       2.9466  1.3666 ?       ?      ?              ?         
1 1 1 5   -13 0  o 111.002 4.6470 124.196 10.309  121.421 14.264  127.230 14.917  109.716 6.5004 112.288 6.6425 -2.572411      9.293976  
1 1 1 5   -13 1  o 122.884 5.1542 152.551 12.664  154.580 18.153  150.627 17.677  123.671 7.3391 122.096 7.2388 1.574081       10.30839  
1 1 1 5   -13 2  o 193.170 5.7451 377.991 22.195  379.007 31.498  376.988 31.282  193.423 8.1422 192.917 8.1075 0.5053253      11.49026  
1 1 1 5   -13 3  o 62.163  1.8484 38.533  2.2913  40.763  3.4021  36.681  3.0997  63.801  2.6662 60.525  2.5607 3.275818       3.696750  
1 1 1 5   -13 4  o 108.412 3.1969 117.937 6.9274  120.654 10.015  115.445 9.5923  109.603 4.5687 107.221 4.4732 2.382675       6.393900  
1 1 1 5   -13 5  o 225.408 6.7495 517.973 30.409  529.127 43.944  507.724 42.124  227.686 9.6502 223.131 9.4392 4.554749       13.49905  
1 1 1 5   -13 6  o 30.454  0.9427 9.2552  0.5734  9.7615  0.8371  8.8076  0.7872  31.237  1.3399 29.671  1.3265 1.565317       1.885422  
1 1 1 5   -13 7  o 113.065 3.3415 128.203 7.5399  133.845 11.113  123.391 10.264  115.352 4.8170 110.779 4.6324 4.572159       6.683054  
1 1 1 5   -13 8  f 114.101 3.3714 130.973 7.6899  133.596 11.084  128.540 10.678  115.195 4.8110 113.008 4.7243 2.187447       6.742719  
1 1 1 5   -13 9  o 44.463  1.3301 19.781  1.1824  20.291  1.7011  19.304  1.6447  45.017  1.8893 43.910  1.8728 1.107788       2.660279  
1 1 1 5   -13 10 o 82.993  2.4497 68.870  4.0514  72.817  6.0483  65.658  5.4563  85.130  3.5524 80.856  3.3741 4.273880       4.899369  
1 1 1 5   -13 11 o 108.700 3.2184 119.194 6.9959  120.447 9.9982  117.992 9.7923  109.255 4.5756 108.146 4.5274 1.108887       6.436890  
1 1 1 5   -13 12 o 158.967 4.7703 258.414 15.165  260.864 21.639  256.050 21.259  159.692 6.7751 158.242 6.7172 1.450165       9.540581  
1 1 1 5   -13 13 o 57.246  1.6950 32.737  1.9348  34.578  2.8756  31.214  2.6153  58.707  2.4491 55.785  2.3440 2.921227       3.390083  
1 1 1 5   -13 14 o 50.807  1.5037 25.882  1.5279  26.075  2.1683  25.692  2.1533  50.994  2.1260 50.619  2.1270 0.3755989      3.007307  
1 1 1 5   -13 16 o 41.996  1.2513 17.636  1.0492  18.472  1.5404  16.913  1.4329  42.920  1.7945 41.071  1.7444 1.848198       2.502640  
1 1 1 5   -13 17 o 47.877  1.4535 23.013  1.3901  22.759  1.9156  23.296  2.0205  47.602  2.0121 48.152  2.0981 -0.5494804     2.906967  
1 1 1 5   -13 18 o 39.001  1.7148 0.0000  0.0000  ?       ?       15.279  1.3376  ?       ?      39.001  1.7148 ?              ?         
1 1 1 5   -13 19 o 42.289  1.7865 17.999  1.5110  17.999  1.5110  ?       ?       42.289  1.7865 ?       ?      ?              ?         
1 1 1 5   -13 20 o 31.276  1.3407 9.8306  0.8387  9.8306  0.8387  ?       ?       31.276  1.3407 ?       ?      ?              ?         
1 1 1 5   -13 21 o 15.838  0.6580 2.5267  0.2067  2.6067  0.2776  2.4272  0.3095  16.124  0.8609 15.552  0.9952 0.5720100      1.315909  
1 1 1 5   -13 25 o 10.718  0.9463 1.1580  0.2029  1.1580  0.2029  ?       ?       10.718  0.9463 ?       ?      ?              ?         
1 1 1 5   -13 28 o 5.5188  1.5007 0.3289  0.1700  0.3289  0.1700  ?       ?       5.5188  1.5007 ?       ?      ?              ?         
1 1 1 5   -13 29 o 8.0152  1.1656 0.6682  0.1869  0.6682  0.1869  ?       ?       8.0152  1.1656 ?       ?      ?              ?         
1 1 1 5   -13 30 o 3.4369  1.1602 -0.1747 0.1646  -0.1405 0.1796  -0.3542 0.4117  2.8221  1.3130 4.0517  1.9131 -1.229607      2.320310  
1 1 1 5   -13 31 o 3.8263  1.1788 -0.1020 0.1526  -0.2120 0.1766  0.2216  0.3030  2.5718  1.2290 5.0807  2.0118 -2.508896      2.357522  
1 1 1 5   -12 0  o 297.635 8.9363 904.102 53.118  934.210 77.662  877.637 72.813  302.173 12.851 293.098 12.421 9.074371       17.87255  
1 1 1 5   -12 1  o 257.846 7.6777 674.800 39.561  692.016 57.358  659.178 54.637  260.929 10.991 254.762 10.723 6.167099       15.35541  
1 1 1 5   -12 2  o 230.143 6.8401 536.370 31.483  537.899 44.707  534.867 44.343  230.460 9.6996 229.825 9.6470 0.6349640      13.68015  
1 1 1 5   -12 3  o 83.564  2.4647 69.539  4.1007  74.113  6.1619  65.902  5.4939  86.012  3.5820 81.115  3.3864 4.896576       4.929368  
1 1 1 5   -12 4  o 40.045  1.2209 15.953  0.9741  17.052  1.4574  15.066  1.3096  41.284  1.7651 38.807  1.6873 2.477585       2.441813  
1 1 1 5   -12 5  o 57.435  1.6989 32.975  1.9496  33.980  2.8349  32.072  2.6856  58.265  2.4328 56.606  2.3722 1.658115       3.397868  
1 1 1 5   -12 6  o 139.752 4.1345 196.100 11.537  203.749 16.918  189.453 15.773  142.278 5.9454 137.225 5.7470 5.053192       8.268953  
1 1 1 5   -12 7  o 174.315 5.1753 307.042 18.031  313.924 26.060  300.722 24.975  176.166 7.3964 172.463 7.2406 3.703278       10.35054  
1 1 1 5   -12 8  o 146.986 4.3586 217.743 12.802  223.565 18.569  212.470 17.674  148.840 6.2379 145.131 6.0891 3.709183       8.717141  
1 1 1 5   -12 9  o 97.638  2.8829 95.265  5.6079  101.115 8.3880  90.537  7.5408  100.323 4.1805 94.952  3.9709 5.370674       5.765799  
1 1 1 5   -12 10 o 27.260  0.8512 7.4018  0.4631  8.0275  0.6812  6.8642  0.6314  28.326  1.2023 26.193  1.2053 2.132854       1.702445  
1 1 1 5   -12 11 o 44.123  1.8405 19.493  1.6242  19.493  1.6242  ?       ?       44.123  1.8405 ?       ?      ?              ?         
1 1 1 5   -12 12 o 41.209  1.2240 17.002  1.0086  16.895  1.4089  17.114  1.4444  41.077  1.7150 41.342  1.7469 -0.2644844     2.448036  
1 1 1 5   -12 13 o 77.035  2.2773 59.413  3.4977  62.623  5.2001  56.761  4.7266  78.918  3.2947 75.152  3.1447 3.765732       4.554562  
1 1 1 5   -12 14 o 29.978  1.2643 8.9948  0.7580  8.9948  0.7580  ?       ?       29.978  1.2643 ?       ?      ?              ?         
1 1 1 5   -12 15 o 32.340  1.3550 10.470  0.8764  10.470  0.8764  ?       ?       32.340  1.3550 ?       ?      ?              ?         
1 1 1 5   -12 16 o 82.881  2.4537 69.269  4.0669  69.911  5.8004  68.647  5.7038  83.257  3.4835 82.506  3.4566 0.7506332      4.907407  
1 1 1 5   -12 17 o 21.516  0.9612 4.6335  0.4136  4.6335  0.4136  ?       ?       21.516  0.9612 ?       ?      ?              ?         
1 1 1 5   -12 18 o 34.415  1.4616 11.875  1.0060  11.875  1.0060  ?       ?       34.415  1.4616 ?       ?      ?              ?         
1 1 1 5   -12 20 o 12.717  0.8322 1.6200  0.2117  1.6200  0.2117  ?       ?       12.717  0.8322 ?       ?      ?              ?         
1 1 1 5   -12 21 o 25.587  1.1821 6.5764  0.6049  6.5764  0.6049  ?       ?       25.587  1.1821 ?       ?      ?              ?         
1 1 1 5   -12 22 o 8.7004  1.3879 0.0000  0.0000  ?       ?       0.7634  0.2415  ?       ?      8.7004  1.3879 ?              ?         
1 1 1 5   -12 23 o 11.760  0.8017 1.4331  0.1825  1.7669  0.2516  1.0623  0.2652  13.260  0.9489 10.260  1.2924 2.999486       1.603346  
1 1 1 5   -12 24 o 20.038  1.2492 4.0573  0.5006  4.0573  0.5006  ?       ?       20.038  1.2492 ?       ?      ?              ?         
1 1 1 5   -12 25 o 15.618  0.9646 2.5669  0.2894  2.9472  0.3802  2.0436  0.4461  17.082  1.1130 14.155  1.5757 2.927799       1.929132  
1 1 1 5   -12 26 o 14.020  1.2629 2.0414  0.3002  3.7338  0.4680  0.8584  0.3913  19.172  1.2206 8.8684  2.2112 10.30384       2.525718  
1 1 1 5   -12 27 o 12.951  0.8935 1.6664  0.2027  1.6129  0.2340  1.8274  0.4058  12.618  0.9274 13.284  1.5274 -0.6666250     1.786919  
1 1 1 5   -12 29 o 2.8629  1.2764 -0.0485 0.1488  -0.0485 0.1488  ?       ?       2.8629  1.2764 ?       ?      ?              ?         
1 1 1 5   -12 30 o 4.3717  0.9472 0.2212  0.1151  0.3417  0.1251  -0.4403 0.2931  5.6387  1.1495 3.1047  1.5059 2.534029       1.894475  
1 1 1 5   -11 0  f 236.298 7.0029 563.297 33.056  581.006 48.186  547.553 45.432  239.765 10.049 232.831 9.7565 6.934616       14.00581  
1 1 1 5   -11 1  o 160.577 4.7538 259.031 15.266  261.005 21.757  257.116 21.425  161.177 6.7494 159.978 6.6962 1.199463       9.507531  
1 1 1 5   -11 2  o 405.556 12.276 1694.46 99.486  1739.91 144.405 1653.40 137.256 410.567 17.586 400.546 17.134 10.02032       24.55256  
1 1 1 5   -11 3  o 96.258  2.8505 92.816  5.4876  92.179  7.7401  93.459  7.7815  95.926  4.0344 96.590  4.0281 -0.6641235     5.701022  
1 1 1 5   -11 4  f 208.233 6.1753 437.008 25.702  446.712 37.139  428.087 35.607  210.431 8.8244 206.034 8.6411 4.396637       12.35067  
1 1 1 5   -11 5  o 238.010 7.0643 572.773 33.601  587.338 48.705  559.545 46.415  240.860 10.111 235.160 9.8687 5.699646       14.12853  
1 1 1 5   -11 6  o 82.087  2.4198 67.202  3.9601  70.976  5.8919  64.092  5.3483  84.178  3.4997 79.997  3.3428 4.181000       4.839668  
1 1 1 5   -11 7  o 72.729  2.1569 52.889  3.1338  54.695  4.5653  51.280  4.3095  73.900  3.0889 71.558  3.0112 2.341904       4.313751  
1 1 1 5   -11 8  o 167.384 4.9577 282.823 16.596  283.921 23.559  281.742 23.384  167.704 7.0240 167.065 6.9984 0.6389923      9.915382  
1 1 1 5   -11 9  o 95.011  3.4438 90.303  6.1266  92.054  10.803  89.473  7.4386  95.598  5.6501 94.423  3.9390 1.174751       6.887637  
1 1 1 5   -11 10 o 90.422  3.2886 81.338  5.5316  84.632  9.9235  79.853  6.6627  91.646  5.4140 89.199  3.7348 2.447350       6.577245  
1 1 1 5   -11 11 o 63.804  2.6702 40.888  3.4063  40.363  4.7455  41.445  4.8923  63.385  3.7434 64.223  3.8089 -0.8379974     5.340460  
1 1 1 5   -11 12 o 52.595  2.2050 27.727  2.3165  27.060  3.1828  28.480  3.3780  51.926  3.0647 53.264  3.1710 -1.338291      4.409939  
1 1 1 5   -11 13 o 33.149  1.4372 10.573  0.9288  13.013  1.5385  9.1731  1.1650  36.037  2.1347 30.262  1.9249 5.775064       2.874375  
1 1 1 5   -11 14 o 58.481  2.4568 33.815  2.8350  38.048  4.4728  30.972  3.6652  61.469  3.6383 55.494  3.3024 5.975342       4.913523  
1 1 1 5   -11 15 f 77.026  3.2430 59.648  4.9678  56.314  6.6173  63.954  7.5200  74.607  4.4347 79.444  4.7329 -4.836380      6.485941  
1 1 1 5   -11 16 o 81.525  3.1488 54.351  3.8184  49.010  4.1061  88.504  10.383  69.828  2.9401 93.222  5.5691 -23.39412      6.297569  
1 1 1 5   -11 17 o 25.441  1.0138 6.6844  0.5001  7.8896  0.6747  5.2151  0.7450  28.071  1.2018 22.810  1.6330 5.260670       2.027571  
1 1 1 5   -11 18 o 71.222  3.1521 20.837  1.6317  19.291  1.6473  101.090 11.868  43.837  1.8789 98.606  6.0178 -54.76910      6.304286  
1 1 1 5   -11 19 o 28.781  1.1047 8.4915  0.6186  9.2526  0.8104  7.4289  0.9577  30.374  1.3341 27.187  1.7612 3.186724       2.209451  
1 1 1 5   -11 21 o 30.346  0.9480 9.0631  0.5666  10.367  0.9016  8.2118  0.7285  32.104  1.4042 28.588  1.2742 3.516329       1.896099  
1 1 1 5   -11 22 o 13.972  0.8881 1.9584  0.2482  1.9584  0.2482  ?       ?       13.972  0.8881 ?       ?      ?              ?         
1 1 1 5   -11 23 o 22.549  0.7885 5.0543  0.3532  4.6012  0.4672  5.6580  0.5394  21.387  1.0923 23.711  1.1374 -2.323336      1.577000  
1 1 1 5   -11 24 o 16.574  0.7207 2.7483  0.2344  2.6782  0.3018  2.8551  0.3722  16.319  0.9246 16.829  1.1059 -0.5100403     1.441500  
1 1 1 5   -11 25 o 13.040  0.8769 1.7107  0.2287  1.7107  0.2287  ?       ?       13.040  0.8769 ?       ?      ?              ?         
1 1 1 5   -11 26 o 13.410  1.1457 0.0000  0.0000  ?       ?       1.8218  0.3073  ?       ?      13.410  1.1457 ?              ?         
1 1 1 5   -11 27 o 4.1194  1.7638 0.0000  0.0000  ?       ?       0.0074  0.2593  ?       ?      4.1194  1.7638 ?              ?         
1 1 1 5   -11 28 o 11.670  0.8693 1.3791  0.2029  1.3791  0.2029  ?       ?       11.670  0.8693 ?       ?      ?              ?         
1 1 1 5   -11 29 o 9.0914  1.2642 0.8757  0.1731  0.8568  0.1902  0.9673  0.4184  9.1269  1.0418 9.0560  2.3039 0.7084656E-01  2.528462  
1 1 1 5   -11 31 o 4.0341  1.8134 0.0000  0.0000  ?       ?       -0.0717 0.3060  ?       ?      4.0341  1.8134 ?              ?         
1 1 1 5   -10 0  o 125.382 3.7290 157.445 9.3466  160.282 13.467  154.809 12.982  126.469 5.3243 124.296 5.2224 2.172920       7.457983  
1 1 1 5   -10 1  o 118.060 3.4971 139.617 8.2567  138.433 11.593  140.837 11.762  117.553 4.9310 118.568 4.9601 -1.014763      6.994119  
1 1 1 5   -10 2  o 261.169 7.7287 687.915 40.359  698.352 57.900  678.053 56.286  263.079 11.004 259.259 10.855 3.820404       15.45734  
1 1 1 5   -10 3  o 198.857 5.9102 390.269 23.159  439.630 36.739  357.724 29.832  209.040 8.7876 188.673 7.9057 20.36697       11.82039  
1 1 1 5   -10 4  o 288.174 10.554 848.177 57.479  840.670 98.670  852.033 70.718  286.303 17.232 290.045 12.191 -3.741364      21.10802  
1 1 1 5   -10 5  o 155.261 6.4947 242.719 20.147  236.388 27.745  249.781 29.302  153.139 9.0589 157.382 9.3093 -4.243362      12.98948  
1 1 1 5   -10 6  o 146.645 6.1347 215.763 17.923  228.562 26.801  205.408 24.107  150.529 8.9024 142.762 8.4430 7.766281       12.26934  
1 1 1 5   -10 7  o 200.354 7.2329 411.851 27.930  427.761 35.490  385.966 45.269  205.875 8.6194 194.832 11.617 11.04289       14.46571  
1 1 1 5   -10 8  o 121.294 3.5719 147.531 8.6579  151.278 12.555  144.132 11.955  122.756 5.1138 119.832 4.9884 2.923050       7.143874  
1 1 1 5   -10 9  o 82.944  2.4520 68.573  4.0512  73.060  6.0690  64.967  5.4410  85.373  3.5544 80.515  3.3788 4.857803       4.904094  
1 1 1 5   -10 10 o 25.443  0.7859 6.3048  0.3933  7.4359  0.6297  5.5812  0.5037  27.265  1.1549 23.622  1.0662 3.643023       1.571759  
1 1 1 5   -10 11 o 87.103  2.5649 75.998  4.4617  78.688  6.5249  73.636  6.1147  88.543  3.6846 85.663  3.5691 2.879875       5.129761  
1 1 1 5   -10 12 o 64.208  1.8962 41.095  2.4245  43.783  3.6392  38.950  3.2510  66.081  2.7536 62.335  2.6077 3.745159       3.792422  
1 1 1 5   -10 13 o 60.274  2.5117 36.423  3.0279  36.423  3.0279  ?       ?       60.274  2.5117 ?       ?      ?              ?         
1 1 1 5   -10 14 o 27.679  0.8520 7.6308  0.4705  8.2127  0.6955  7.1399  0.6389  28.647  1.2139 26.711  1.1959 1.936216       1.704023  
1 1 1 5   -10 15 o 64.036  1.9097 40.523  2.4160  45.260  3.7902  37.281  3.1357  67.126  2.8232 60.946  2.5725 6.180435       3.819442  
1 1 1 5   -10 16 o 62.441  1.8500 38.922  2.3002  41.453  3.4532  36.902  3.0840  64.249  2.6874 60.633  2.5431 3.615925       3.699939  
1 1 1 5   -10 17 o 37.213  1.1181 13.757  0.8274  14.948  1.2548  12.841  1.1005  38.624  1.6244 35.803  1.5369 2.820953       2.236257  
1 1 1 5   -10 18 f 56.266  1.6711 31.715  1.8751  33.405  2.7823  30.309  2.5380  57.626  2.4140 54.905  2.3113 2.721226       3.342113  
1 1 1 5   -10 19 o 34.380  1.0443 11.726  0.7125  12.877  1.0938  10.878  0.9390  35.826  1.5265 32.934  1.4256 2.891712       2.088668  
1 1 1 5   -10 20 o 38.050  1.6248 14.554  1.2365  14.554  1.2365  ?       ?       38.050  1.6248 ?       ?      ?              ?         
1 1 1 5   -10 22 o 24.329  0.8135 5.9344  0.3950  6.1506  0.5821  5.7499  0.5377  24.736  1.1765 23.922  1.1239 0.8139992      1.627086  
1 1 1 5   -10 23 o 16.527  1.0763 0.0000  0.0000  ?       ?       2.7465  0.3557  ?       ?      16.527  1.0763 ?              ?         
1 1 1 5   -10 25 o 12.007  1.5722 0.9828  0.3535  3.2723  0.7405  0.3072  0.4023  17.783  2.0822 6.2310  2.3562 11.55203       3.144354  
1 1 1 5   -10 26 o 10.488  1.8104 1.2639  0.3784  0.8899  0.6511  1.4546  0.4650  9.1371  3.0420 11.840  1.9639 -2.702608      3.620833  
1 1 1 5   -10 27 o 11.632  1.1007 0.0000  0.0000  ?       ?       1.3757  0.2561  ?       ?      11.632  1.1007 ?              ?         
1 1 1 5   -10 28 f 8.0894  1.0013 0.6651  0.1620  0.6651  0.1620  ?       ?       8.0894  1.0013 ?       ?      ?              ?         
1 1 1 5   -10 30 o 3.4843  1.5437 0.0000  0.0000  ?       ?       -0.0459 0.2139  ?       ?      3.4843  1.5437 ?              ?         
1 1 1 5   -9  0  f 177.499 5.2293 315.921 18.557  320.996 26.684  311.169 25.824  178.874 7.4589 176.125 7.3311 2.749466       10.45852  
1 1 1 5   -9  1  o 129.181 5.3803 167.084 13.877  161.680 18.976  173.298 20.347  126.948 7.4738 131.414 7.7416 -4.466415      10.76056  
1 1 1 5   -9  2  o 475.186 20.691 2370.17 196.562 2412.29 282.778 2330.80 273.419 479.072 29.513 471.301 29.007 7.771393       41.38145  
1 1 1 5   -9  3  o 341.381 10.147 1179.82 69.276  1170.43 97.260  1189.49 98.698  340.016 14.302 342.746 14.398 -2.729309      20.29440  
1 1 1 5   -9  4  o 454.334 13.668 2112.07 124.088 2167.49 180.085 2061.96 171.224 459.862 19.580 448.806 19.076 11.05618       27.33611  
1 1 1 5   -9  5  o 327.075 13.758 0.0000  0.0000  ?       ?       1084.69 90.001  ?       ?      327.075 13.758 ?              ?         
1 1 1 5   -9  6  o 61.412  1.8094 37.666  2.2193  38.999  3.2448  36.494  3.0421  62.431  2.5987 60.393  2.5186 2.037437       3.618898  
1 1 1 5   -9  7  o 192.359 5.6849 372.360 21.862  366.562 30.417  378.556 31.444  190.822 7.9701 193.896 8.1086 -3.074158      11.36980  
1 1 1 5   -9  8  o 281.251 10.421 806.194 54.569  795.902 65.935  828.568 97.218  279.741 11.785 282.761 17.191 -3.020447      20.84252  
1 1 1 5   -9  9  o 44.422  1.3278 19.644  1.1756  20.917  1.7530  18.603  1.5849  45.723  1.9170 43.120  1.8378 2.602306       2.655570  
1 1 1 5   -9  10 o 73.506  2.1618 54.074  3.1754  55.526  4.6052  52.758  4.3844  74.445  3.0930 72.568  3.0209 1.876602       4.323509  
1 1 1 5   -9  11 o 66.024  1.9451 43.613  2.5658  44.911  3.7335  42.451  3.5320  66.953  2.7882 65.096  2.7129 1.856171       3.890205  
1 1 1 5   -9  12 o 30.034  1.2615 9.0251  0.7578  9.0251  0.7578  ?       ?       30.034  1.2615 ?       ?      ?              ?         
1 1 1 5   -9  13 o 57.446  3.3853 0.0000  0.0000  ?       ?       33.143  3.8895  ?       ?      57.446  3.3853 ?              ?         
1 1 1 5   -9  14 o 101.762 4.2888 104.858 8.6994  110.530 12.957  100.203 11.739  104.214 6.2165 99.309  5.9102 4.904633       8.577602  
1 1 1 5   -9  15 o 58.778  2.4616 34.395  2.8693  37.604  4.4180  32.054  3.7733  61.109  3.6148 56.448  3.3423 4.661686       4.923203  
1 1 1 5   -9  16 o 68.921  2.8929 47.913  3.9834  46.640  5.4845  49.335  5.7951  67.963  4.0350 69.880  4.1465 -1.916786      5.785711  
1 1 1 5   -9  17 f 30.424  1.3202 9.2786  0.8032  9.1812  1.1392  9.3748  1.1327  30.265  1.8820 30.584  1.8518 -0.3186111     2.640313  
1 1 1 5   -9  18 o 59.073  2.4917 35.296  2.9428  35.829  4.2324  34.797  4.0944  59.499  3.5567 58.648  3.4907 0.8508263      4.983473  
1 1 1 5   -9  19 o 28.387  1.2995 8.0780  0.7342  8.2373  1.0980  7.9493  0.9875  28.634  1.9174 28.139  1.7547 0.4944153      2.599072  
1 1 1 5   -9  20 o 13.176  1.2404 1.5491  0.2999  2.2719  0.5838  1.2900  0.3495  15.020  1.9434 11.333  1.5420 3.687086       2.480799  
1 1 1 5   -9  21 o 27.589  1.3223 7.6661  0.7279  6.9626  1.0061  8.4390  1.0545  26.257  1.9158 28.921  1.8230 -2.663567      2.644559  
1 1 1 5   -9  22 o 8.2818  1.5310 0.8259  0.2190  0.2779  0.5904  0.9133  0.2358  7.0327  2.8010 9.5309  1.2369 -2.498122      3.061943  
1 1 1 5   -9  23 o 30.383  0.9683 9.2811  0.5859  9.6609  0.8765  8.9743  0.7878  30.934  1.4168 29.833  1.3204 1.100922       1.936680  
1 1 1 5   -9  24 o 8.5517  0.7582 0.7340  0.1297  0.7340  0.1297  ?       ?       8.5517  0.7582 ?       ?      ?              ?         
1 1 1 5   -9  25 o 4.1732  1.0431 0.0869  0.0747  0.0610  0.0790  0.3042  0.2288  2.8172  1.0489 5.5293  1.8033 -2.712094      2.086120  
1 1 1 5   -9  26 o 4.8964  1.0003 0.2352  0.0782  0.2360  0.0834  0.2297  0.2251  4.7615  0.9088 5.0313  1.7823 -0.2697988     2.000602  
1 1 1 5   -9  27 o 4.8196  0.9024 0.2423  0.0838  0.2423  0.0838  ?       ?       4.8196  0.9024 ?       ?      ?              ?         
1 1 1 5   -9  28 o 11.952  1.0125 0.0000  0.0000  ?       ?       1.4523  0.2420  ?       ?      11.952  1.0125 ?              ?         
1 1 1 5   -8  0  o 174.794 5.1668 305.683 18.022  318.850 26.575  294.472 24.523  178.257 7.4542 171.330 7.1567 6.927002       10.33366  
1 1 1 5   -8  1  f 264.429 7.8281 701.440 41.257  740.524 61.495  669.446 55.638  271.049 11.344 257.810 10.790 13.23917       15.65620  
1 1 1 5   -8  2  o 164.600 4.8477 270.318 15.894  286.508 23.799  257.281 21.355  169.014 7.0405 160.186 6.6658 8.827805       9.695422  
1 1 1 5   -8  3  o 57.119  2.3889 0.0000  0.0000  ?       ?       32.636  2.7290  ?       ?      57.119  2.3889 ?              ?         
1 1 1 5   -8  4  o 509.979 15.357 2670.96 156.634 2679.33 222.203 2662.70 220.831 510.751 21.753 509.206 21.684 1.545715       30.71428  
1 1 1 5   -8  5  o 310.402 13.017 0.0000  0.0000  ?       ?       973.358 80.807  ?       ?      310.402 13.017 ?              ?         
1 1 1 5   -8  6  o 119.626 3.5490 141.998 8.4314  154.506 12.881  132.622 11.152  124.184 5.1864 115.068 4.8460 9.116356       7.098043  
1 1 1 5   -8  7  o 88.883  3.7040 77.021  6.4424  89.553  10.504  69.464  8.1566  94.506  5.5575 83.259  4.8983 11.24751       7.408061  
1 1 1 5   -8  8  o 158.040 9.3548 252.120 29.569  252.120 29.569  ?       ?       158.040 9.3548 ?       ?      ?              ?         
1 1 1 5   -8  9  o 130.862 5.4695 172.350 14.300  167.892 19.686  177.331 20.807  129.087 7.6249 132.637 7.8436 -3.550293      10.93898  
1 1 1 5   -8  10 o 189.568 5.6298 361.119 21.246  384.860 31.949  342.296 28.448  195.062 8.1894 184.074 7.7273 10.98799       11.25954  
1 1 1 5   -8  11 o 101.754 3.0090 103.794 6.1170  107.387 8.9031  100.581 8.4187  103.414 4.3046 100.093 4.2055 3.321571       6.017909  
1 1 1 5   -8  12 o 170.688 5.1008 295.267 17.403  290.168 24.137  300.788 25.117  169.180 7.1334 172.195 7.2931 -3.015060      10.20170  
1 1 1 5   -8  14 o 104.588 3.0963 110.161 6.4710  113.058 9.3901  107.540 8.9300  105.886 4.4341 103.291 4.3227 2.594879       6.192500  
1 1 1 5   -8  15 o 72.937  2.1535 53.384  3.1382  54.929  4.5635  51.997  4.3225  73.932  3.0862 71.941  3.0042 1.990791       4.306952  
1 1 1 5   -8  16 o 46.212  1.3749 21.384  1.2699  21.930  1.8364  20.884  1.7580  46.776  1.9630 45.649  1.9255 1.126884       2.749723  
1 1 1 5   -8  17 o 55.553  1.6819 30.795  1.8572  29.506  2.4722  32.466  2.8139  54.233  2.2792 56.873  2.4739 -2.639938      3.363734  
1 1 1 5   -8  18 o 47.716  1.4207 22.511  1.3401  25.044  2.0964  20.761  1.7426  49.944  2.0988 45.489  1.9154 4.454834       2.841399  
1 1 1 5   -8  19 o 1.6580  0.8238 -0.2609 0.1054  -0.2609 0.1054  ?       ?       1.6580  0.8238 ?       ?      ?              ?         
1 1 1 5   -8  23 o 19.846  0.6682 3.8576  0.2618  4.7975  0.4070  3.1941  0.3419  21.858  0.9309 17.833  0.9587 4.025154       1.336331  
1 1 1 5   -8  24 o 11.289  1.0585 0.0000  0.0000  ?       ?       1.2836  0.2390  ?       ?      11.289  1.0585 ?              ?         
1 1 1 5   -8  25 o 10.342  0.5795 0.9634  0.0937  0.9036  0.1026  1.2621  0.2294  9.4951  0.5403 11.188  1.0254 -1.693040      1.159027  
1 1 1 5   -8  26 o 11.903  0.5777 1.5240  0.1266  1.7497  0.1591  1.1345  0.2090  13.205  0.6026 10.601  0.9858 2.603104       1.155372  
1 1 1 5   -7  0  f 208.969 6.1712 437.512 25.696  462.944 38.385  416.861 34.590  214.409 8.9513 203.528 8.4976 10.88107       12.34234  
1 1 1 5   -7  1  o 114.728 3.3784 131.525 7.7358  137.217 11.394  126.657 10.537  117.021 4.8683 112.436 4.6856 4.584877       6.756859  
1 1 1 5   -7  2  o 214.934 6.3404 464.159 27.221  478.802 39.710  451.179 37.388  218.105 9.1034 211.762 8.8280 6.344025       12.68087  
1 1 1 5   -7  3  o 300.855 10.889 932.953 63.321  975.715 80.983  865.680 101.574 310.540 13.039 291.171 17.442 19.36957       21.77741  
1 1 1 5   -7  4  o 231.183 9.6776 540.586 44.746  540.062 63.252  541.111 63.308  231.070 13.687 231.295 13.686 -0.2244720     19.35520  
1 1 1 5   -7  5  o 285.409 12.039 818.945 68.113  895.531 105.043 763.380 89.472  296.606 17.708 274.213 16.314 22.39224       24.07733  
1 1 1 5   -7  6  o 182.397 5.3701 333.668 19.582  339.756 28.176  327.980 27.234  184.000 7.6565 180.794 7.5318 3.206436       10.74014  
1 1 1 5   -7  7  o 300.128 8.8989 909.935 53.362  935.912 77.593  886.622 73.505  304.141 12.756 296.116 12.411 8.025238       17.79782  
1 1 1 5   -7  8  o 163.824 6.8905 269.582 22.577  269.582 22.577  ?       ?       163.824 6.8905 ?       ?      ?              ?         
1 1 1 5   -7  9  o 125.493 3.6939 157.638 9.2548  163.636 13.582  152.439 12.645  127.709 5.3174 123.277 5.1287 4.432594       7.387729  
1 1 1 5   -7  10 o 40.179  1.6831 16.151  1.3525  16.151  1.3525  ?       ?       40.179  1.6831 ?       ?      ?              ?         
1 1 1 5   -7  11 o 81.066  2.3863 65.694  3.8608  68.493  5.6858  63.300  5.2592  82.660  3.4393 79.472  3.3088 3.188316       4.772523  
1 1 1 5   -7  12 o 89.138  2.6292 79.693  4.6853  78.424  6.5162  81.051  6.7416  88.407  3.6854 89.869  3.7508 -1.462524      5.258341  
1 1 1 5   -7  13 o 170.638 5.0952 296.225 17.385  292.534 24.275  300.110 24.908  169.567 7.1581 171.709 7.2531 -2.142212      10.19045  
1 1 1 5   -7  14 o 52.427  1.5466 27.529  1.6213  27.946  2.3262  27.136  2.2608  52.812  2.2023 52.042  2.1721 0.7701378      3.093256  
1 1 1 5   -7  15 o 20.090  0.6654 4.0232  0.2668  4.2689  0.3931  3.8134  0.3633  20.657  0.9515 19.524  0.9304 1.132763       1.330801  
1 1 1 5   -7  16 o 26.223  1.1581 6.8819  0.6074  6.8819  0.6074  ?       ?       26.223  1.1581 ?       ?      ?              ?         
1 1 1 5   -7  17 o 57.920  1.7259 33.639  1.9980  33.010  2.7657  34.325  2.8895  57.357  2.4109 58.483  2.4704 -1.126232      3.451862  
1 1 1 5   -7  18 o 46.126  1.3743 21.322  1.2666  21.886  1.8407  20.814  1.7456  46.703  1.9706 45.549  1.9161 1.153931       2.748620  
1 1 1 5   -7  19 o 44.701  1.3333 20.063  1.1919  19.970  1.6833  20.157  1.6881  44.596  1.8872 44.805  1.8838 -0.2088623     2.666500  
1 1 1 5   -7  20 o 45.832  1.3603 21.125  1.2462  21.668  1.8008  20.626  1.7263  46.395  1.9408 45.270  1.9066 1.124626       2.720650  
1 1 1 5   -7  21 o 25.526  1.0945 6.5357  0.5588  6.5357  0.5588  ?       ?       25.526  1.0945 ?       ?      ?              ?         
1 1 1 5   -7  22 o 28.748  0.8738 8.1261  0.4954  9.4063  0.7846  7.2776  0.6388  30.584  1.2828 26.913  1.1868 3.671398       1.747548  
1 1 1 5   -7  23 o 22.126  0.7016 4.6781  0.3019  6.0192  0.5042  3.9288  0.3769  24.473  1.0302 19.779  0.9528 4.693783       1.403220  
1 1 1 5   -7  24 o 1.4906  0.7223 -0.1141 0.0672  -0.1141 0.0672  ?       ?       1.4906  0.7223 ?       ?      ?              ?         
1 1 1 5   -6  0  f 139.892 4.1260 196.060 11.519  204.554 16.978  188.816 15.679  142.679 5.9499 137.105 5.7180 5.573212       8.252039  
1 1 1 5   -6  1  o 263.550 11.299 717.759 59.549  710.374 83.341  725.461 85.116  262.212 15.892 264.888 16.066 -2.675842      22.59825  
1 1 1 5   -6  2  o 101.287 4.2216 102.121 8.4933  110.449 12.957  95.846  11.247  104.862 6.1781 97.712  5.7549 7.149040       8.443261  
1 1 1 5   -6  3  o 67.398  1.9830 45.458  2.6730  45.582  3.7929  45.337  3.7677  67.489  2.8100 67.308  2.7989 0.1812363      3.966089  
1 1 1 5   -6  4  o 247.031 7.3021 614.748 36.063  625.502 51.875  604.689 50.169  249.104 10.412 244.957 10.240 4.147476       14.60414  
1 1 1 5   -6  5  o 94.994  2.8002 90.266  5.3176  92.209  7.6613  88.459  7.3865  95.979  3.9912 94.008  3.9286 1.970222       5.600329  
1 1 1 5   -6  6  o 425.954 12.725 1847.62 108.385 1828.72 151.650 1867.36 154.964 423.771 17.893 428.137 18.098 -4.365631      25.44948  
1 1 1 5   -6  7  o 33.578  1.0231 11.274  0.6870  11.423  0.9806  11.132  0.9628  33.795  1.4508 33.362  1.4429 0.4331093      2.046228  
1 1 1 5   -6  8  o 73.543  2.1678 54.122  3.1881  53.796  4.4623  54.461  4.5564  73.317  3.0431 73.769  3.0883 -0.4510727     4.335678  
1 1 1 5   -6  9  f 129.272 3.8169 167.605 9.8660  166.001 13.772  169.294 14.140  128.641 5.3530 129.904 5.4425 -1.262909      7.633871  
1 1 1 5   -6  10 o 192.279 5.7153 373.018 21.978  374.923 31.195  371.141 30.971  192.765 8.0915 191.794 8.0739 0.9710846      11.43066  
1 1 1 5   -6  11 o 79.054  3.3720 62.630  5.3315  62.630  5.3315  ?       ?       79.054  3.3720 ?       ?      ?              ?         
1 1 1 5   -6  12 o 18.074  0.8096 3.2673  0.2927  3.2673  0.2927  ?       ?       18.074  0.8096 ?       ?      ?              ?         
1 1 1 5   -6  13 o 40.123  1.1962 16.064  0.9581  16.892  1.4090  15.352  1.3067  41.081  1.7149 39.164  1.6682 1.916580       2.392438  
1 1 1 5   -6  14 o 97.518  2.8818 95.686  5.6191  94.417  7.8408  97.027  8.0568  96.857  4.0476 98.178  4.1032 -1.320847      5.763614  
1 1 1 5   -6  15 o 92.671  2.7443 86.518  5.0863  86.486  7.1864  86.551  7.1999  92.654  3.8781 92.688  3.8840 -0.3330231E-01 5.488596  
1 1 1 5   -6  16 o 70.553  2.0854 50.023  2.9426  50.223  4.1829  49.828  4.1403  70.692  2.9585 70.415  2.9400 0.2768555      4.170891  
1 1 1 5   -6  17 o 25.183  0.7929 6.3428  0.3991  6.4433  0.5772  6.2508  0.5523  25.374  1.1375 24.993  1.1049 0.3814144      1.585758  
1 1 1 5   -6  18 o 84.299  2.4988 71.691  4.2063  74.253  6.1592  69.451  5.7583  85.692  3.5938 82.906  3.4728 2.786560       4.997558  
1 1 1 5   -6  20 o 21.769  1.2888 4.7528  0.5611  4.7528  0.5611  ?       ?       21.769  1.2888 ?       ?      ?              ?         
1 1 1 5   -6  21 o 16.815  0.7482 2.6833  0.2384  2.3962  0.2878  3.3119  0.4257  15.462  0.9306 18.167  1.1718 -2.704287      1.496326  
1 1 1 5   -5  0  o 189.501 8.0042 364.590 30.273  379.673 44.575  351.678 41.243  193.062 11.544 185.939 11.090 7.122971       16.00830  
1 1 1 5   -5  1  o 282.034 8.4535 811.022 47.640  832.738 69.163  791.415 65.717  285.548 12.111 278.521 11.797 7.026825       16.90697  
1 1 1 5   -5  2  o 58.848  2.4612 0.0000  0.0000  ?       ?       34.662  2.8968  ?       ?      58.848  2.4612 ?              ?         
1 1 1 5   -5  3  o 161.320 6.7508 0.0000  0.0000  ?       ?       261.745 21.781  ?       ?      161.320 6.7508 ?              ?         
1 1 1 5   -5  4  f 250.211 7.4293 628.292 36.985  672.356 55.832  593.836 49.372  257.899 10.825 242.523 10.179 15.37534       14.85860  
1 1 1 5   -5  5  o 423.680 12.757 1821.66 107.492 1959.05 162.754 1715.37 143.157 437.452 18.603 409.907 17.462 27.54504       25.51427  
1 1 1 5   -5  6  o 326.321 9.6847 1074.37 63.114  1113.07 92.315  1040.40 86.485  331.772 13.912 320.869 13.477 10.90298       19.36939  
1 1 1 5   -5  7  o 100.445 2.9640 100.847 5.9470  103.879 8.6747  98.159  8.1687  101.865 4.2579 99.024  4.1246 2.841095       5.928077  
1 1 1 5   -5  8  o 198.715 5.8574 396.944 23.279  395.802 32.831  398.098 33.013  198.429 8.2727 199.001 8.2946 -0.5718231     11.71489  
1 1 1 5   -5  10 o 246.017 7.3334 613.738 36.082  615.795 51.192  611.706 50.865  246.421 10.387 245.613 10.355 0.8088684      14.66677  
1 1 1 5   -5  11 o 168.503 6.1173 289.619 19.620  281.729 33.046  293.914 24.383  166.359 9.9321 170.647 7.1442 -4.288147      12.23466  
1 1 1 5   -5  12 o 44.516  1.8569 19.837  1.6526  20.258  2.3776  19.444  2.2985  44.972  2.6434 44.059  2.6085 0.9127769      3.713718  
1 1 1 5   -5  13 o 106.015 4.4549 113.555 9.4298  109.803 12.892  117.871 13.828  104.159 6.1888 107.870 6.4097 -3.711876      8.909867  
1 1 1 5   -4  1  o 138.742 5.8011 0.0000  0.0000  ?       ?       193.264 16.097  ?       ?      138.742 5.8011 ?              ?         
1 1 1 5   -4  2  o 50.595  1.5157 25.537  1.5304  24.498  2.0826  26.758  2.2565  49.480  2.1045 51.711  2.1818 -2.230888      3.031366  
1 1 1 5   -4  3  o 81.691  2.4091 66.845  3.9357  67.027  5.5998  66.668  5.5328  81.800  3.4229 81.582  3.3909 0.2179413      4.818113  
1 1 1 5   -4  4  o 160.388 6.7330 0.0000  0.0000  ?       ?       258.538 21.598  ?       ?      160.388 6.7330 ?              ?         
1 1 1 5   -4  5  o 336.843 10.067 1147.22 67.601  1210.65 100.578 1094.96 91.299  345.179 14.569 328.507 13.896 16.67261       20.13343  
1 1 1 5   -4  6  o 106.650 3.1376 113.246 6.6641  120.480 9.9965  107.459 8.9405  109.696 4.5565 103.605 4.3147 6.090469       6.275198  
1 1 1 5   -4  7  o 35.835  1.0740 12.839  0.7696  12.542  1.0776  13.147  1.0996  35.413  1.5214 36.256  1.5164 -0.8432922     2.148056  
1 1 1 5   -4  8  o 179.802 7.5208 324.283 26.934  344.013 40.355  308.434 36.168  184.667 10.927 174.937 10.337 9.730225       15.04169  
1 1 1 5   -4  9  o 247.333 7.4284 600.889 35.988  705.976 58.531  537.015 45.633  264.068 11.083 230.598 9.8944 33.47025       14.85680  
1 1 1 5   -3  0  o 182.116 5.3798 333.232 19.587  338.768 28.180  328.057 27.244  183.570 7.6756 180.662 7.5401 2.908585       10.75960  
1 1 1 5   -3  1  o 87.278  2.5680 76.176  4.4781  74.168  6.1671  78.415  6.5129  86.065  3.5828 88.492  3.6800 -2.426521      5.136028  
1 1 1 5   -3  2  o 176.527 5.2150 313.265 18.390  304.529 25.283  323.081 26.799  173.935 7.2679 179.120 7.4808 -5.184952      10.43005  
1 1 1 5   -3  3  o 129.328 3.8127 167.918 9.8592  165.569 13.753  170.402 14.141  128.401 5.3556 130.254 5.4282 -1.853149      7.625439  
1 1 1 5   -3  4  o 137.649 4.9145 193.653 13.171  175.637 20.605  206.099 17.127  132.045 7.8024 143.253 5.9777 -11.20866      9.829052  
1 1 1 5   -3  5  o 288.747 8.5980 842.210 49.593  818.558 68.140  868.850 72.315  284.493 11.976 293.000 12.340 -8.507629      17.19608  
1 1 1 5   -3  6  o 252.791 10.678 614.329 51.748  539.174 63.236  766.688 90.037  230.902 13.693 274.680 16.389 -43.77779      21.35694  
1 1 1 5   -3  7  o 133.244 5.6888 0.0000  0.0000  ?       ?       177.876 15.160  ?       ?      133.244 5.6888 ?              ?         
1 1 1 5   -2  1  o 72.946  2.1462 53.138  3.1254  51.375  4.2684  55.176  4.5890  71.646  2.9788 74.246  3.0904 -2.600677      4.292344  
1 1 1 5   -2  2  o 164.066 4.8421 270.681 15.887  268.771 22.303  272.650 22.637  163.481 6.8211 164.650 6.8742 -1.168411      9.684113  
1 1 1 5   -2  3  o 126.215 3.7928 159.938 9.5727  162.459 13.680  157.520 13.400  127.187 5.3780 125.242 5.3496 1.945526       7.585552  
1 1 1 5   -2  4  o 221.370 9.2789 0.0000  0.0000  ?       ?       495.053 41.081  ?       ?      221.370 9.2789 ?              ?         
1 1 1 5   -2  5  o 132.577 4.7944 175.522 11.909  173.933 14.467  178.864 20.976  131.731 5.4909 133.423 7.8609 -1.692368      9.588717  
1 1 1 5   -2  6  o 415.783 17.894 1791.85 148.633 1744.27 204.520 1845.12 216.380 410.163 24.932 421.402 25.674 -11.23877      35.78723  
1 1 1 5   -1  0  o 362.466 10.854 1340.07 78.667  1324.72 110.014 1356.13 112.533 360.383 15.263 364.550 15.435 -4.167145      21.70711  
1 1 1 5   -1  1  o 230.504 6.8764 535.354 31.646  553.556 46.403  519.526 43.270  234.118 9.9103 226.890 9.5355 7.227463       13.75281  
1 1 1 5   -1  2  o 76.949  2.2948 59.293  3.5316  59.476  5.0039  59.111  4.9851  77.068  3.2464 76.831  3.2442 0.2367477      4.589549  
1 1 1 5   -1  3  o 252.035 7.5237 644.206 37.851  669.792 55.648  622.177 51.637  256.601 10.843 247.468 10.433 9.133148       15.04738  
1 1 1 5   -1  4  o 68.129  2.8359 0.0000  0.0000  ?       ?       46.455  3.8641  ?       ?      68.129  2.8359 ?              ?         
1 1 1 5   -1  5  o 425.401 12.842 1847.34 109.022 1914.17 160.569 1790.17 148.499 432.302 18.571 418.499 17.742 13.80374       25.68400  
1 1 1 5   -1  6  f 284.287 11.979 820.402 68.033  798.717 93.587  844.704 99.073  280.376 16.690 288.197 17.188 -7.820465      23.95796  
1 1 1 5   -1  7  o 307.519 18.404 965.722 113.192 965.722 113.192 ?       ?       307.519 18.404 ?       ?      ?              ?         
1 1 1 5   -1  8  o 112.471 4.6771 126.730 10.521  126.730 10.521  ?       ?       112.471 4.6771 ?       ?      ?              ?         
1 1 1 5   -1  17 o 64.878  3.8544 42.574  5.0013  42.574  5.0013  ?       ?       64.878  3.8544 ?       ?      ?              ?         
1 1 1 5   -1  18 o 44.385  1.8646 18.679  1.5775  23.760  2.7891  16.289  1.9129  48.531  2.8735 40.239  2.3769 8.292542       3.729131  
1 1 1 5   -1  19 o 39.638  1.6704 14.778  1.2524  19.250  2.2598  12.796  1.5047  43.635  2.5895 35.640  2.1109 7.994064       3.340830  
1 1 1 5   -1  20 o 17.971  0.6715 3.0213  0.2107  3.6838  0.4351  2.8183  0.2409  19.164  1.1352 16.778  0.7178 2.386656       1.343093  
1 1 1 5   0   0  o 107.819 3.1770 116.204 6.8386  112.140 9.3405  120.900 10.040  105.795 4.4144 109.842 4.5701 -4.047058      6.353950  
1 1 1 5   0   1  o 139.868 4.1367 196.122 11.557  202.029 16.870  190.900 15.863  141.840 5.9470 137.897 5.7517 3.943176       8.273368  
1 1 1 5   0   2  o 240.845 7.1765 588.119 34.537  603.414 50.145  574.316 47.637  243.772 10.285 237.917 10.011 5.855164       14.35306  
1 1 1 5   0   3  o 13.341  0.6842 1.7800  0.1826  1.7800  0.1826  ?       ?       13.341  0.6842 ?       ?      ?              ?         
1 1 1 5   0   4  o 193.188 5.7202 375.266 22.099  379.076 31.540  371.592 30.974  194.147 8.1226 192.230 8.0565 1.917328       11.44043  
1 1 1 5   0   5  o 383.725 11.441 1491.81 87.581  1561.98 129.506 1432.67 118.889 391.880 16.524 375.569 15.828 16.31119       22.88125  
1 1 1 5   0   6  o 139.108 5.7821 193.883 16.087  193.883 16.087  ?       ?       139.108 5.7821 ?       ?      ?              ?         
1 1 1 5   0   7  o 275.299 10.057 764.903 51.826  758.307 62.942  778.790 91.328  274.127 11.481 276.471 16.517 -2.344055      20.11482  
1 1 1 5   0   8  o 361.677 10.847 1336.98 78.434  1359.97 112.803 1315.46 109.133 364.620 15.469 358.735 15.211 5.884521       21.69440  
1 1 1 5   0   9  f 202.836 6.0061 414.497 24.337  426.952 35.453  403.397 33.468  205.687 8.6183 199.985 8.3677 5.702164       12.01223  
1 1 1 5   0   10 o 272.711 8.1860 760.473 44.630  748.309 62.062  773.499 64.225  270.509 11.471 274.913 11.681 -4.403076      16.37191  
1 1 1 5   0   11 o 134.884 3.9887 183.265 10.760  184.541 15.311  182.020 15.124  135.345 5.6563 134.423 5.6254 0.9220276      7.977437  
1 1 1 5   0   12 o 75.477  2.2256 57.113  3.3585  58.120  4.8271  56.168  4.6757  76.120  3.1707 74.834  3.1241 1.285507       4.451204  
1 1 1 5   0   13 o 73.688  2.1833 53.917  3.1920  58.994  4.9027  50.182  4.2055  76.657  3.1978 70.719  2.9734 5.937462       4.366593  
1 1 1 5   0   14 o 38.520  1.1507 14.855  0.8864  15.139  1.2625  14.579  1.2449  38.883  1.6234 38.157  1.6313 0.7264099      2.301419  
1 1 1 5   0   15 o 133.743 3.9968 181.776 10.674  188.191 15.624  176.161 14.618  135.910 5.7479 131.575 5.5551 4.335266       7.993556  
1 1 1 5   0   16 o 102.355 3.0347 105.863 6.2112  104.616 8.6784  107.174 8.8934  101.744 4.2648 102.966 4.3186 -1.222656      6.069498  
1 1 1 5   0   17 o 29.357  0.8769 8.6294  0.5148  8.7350  0.7319  8.5260  0.7243  29.535  1.2391 29.180  1.2412 0.3554249      1.753778  
1 1 1 5   0   18 o 20.315  0.6291 4.1233  0.2549  4.0345  0.3466  4.2281  0.3764  20.077  0.8631 20.552  0.9156 -0.4749870     1.258282  
1 1 1 5   0   19 o 47.996  1.4212 23.153  1.3620  24.054  1.9969  22.370  1.8623  48.861  2.0435 47.130  1.9757 1.730175       2.842441  
1 1 1 5   0   21 o 14.410  0.6383 2.0794  0.1839  2.0794  0.1839  ?       ?       14.410  0.6383 ?       ?      ?              ?         
1 1 1 5   0   22 o 5.7290  0.5845 0.4052  0.0536  0.5131  0.0658  0.1932  0.0923  7.1593  0.4596 4.2986  1.0748 2.860686       1.168992  
1 1 1 5   0   23 o 10.693  0.4029 1.1333  0.0840  1.0921  0.1065  1.2010  0.1365  10.441  0.5102 10.945  0.6237 -0.5035839     0.8057593 
1 1 1 5   0   24 o 21.128  0.6348 4.4915  0.2682  4.5712  0.3834  4.4151  0.3754  21.312  0.8995 20.945  0.8961 0.3664951      1.269694  
1 1 1 5   0   25 o 23.130  0.9785 0.0000  0.0000  ?       ?       5.4012  0.4527  ?       ?      23.130  0.9785 ?              ?         
1 1 1 5   1   0  o 105.364 3.1297 111.182 6.5902  113.817 9.5441  108.781 9.1109  106.553 4.4786 104.175 4.3729 2.377762       6.259405  
1 1 1 5   1   1  o 160.625 4.7404 259.676 15.228  258.733 21.459  260.633 21.613  160.333 6.6921 160.917 6.7157 -0.5838623     9.480753  
1 1 1 5   1   2  o 106.915 3.1506 114.610 6.7362  115.410 9.6107  113.836 9.4443  107.280 4.4792 106.549 4.4319 0.7309723      6.301204  
1 1 1 5   1   3  o 171.702 5.0635 296.226 17.385  299.958 24.887  292.670 24.296  172.752 7.2030 170.651 7.1185 2.101349       10.12699  
1 1 1 5   1   4  o 227.725 6.7478 520.091 30.662  546.839 45.279  497.437 41.670  233.089 9.7129 222.361 9.3698 10.72803       13.49570  
1 1 1 5   1   5  f 69.215  2.0327 47.915  2.8132  47.271  3.9279  48.592  4.0312  68.738  2.8571 69.691  2.8921 -0.9534302     4.065421  
1 1 1 5   1   6  f 236.603 6.9766 563.152 33.013  560.328 46.496  566.024 46.882  236.007 9.8505 237.199 9.8823 -1.192001      13.95328  
1 1 1 5   1   7  f 28.589  1.1955 0.0000  0.0000  ?       ?       8.1745  0.6836  ?       ?      28.589  1.1955 ?              ?         
1 1 1 5   1   8  o 127.787 3.7585 163.167 9.5766  171.603 14.228  156.180 12.949  130.786 5.4394 124.788 5.1884 5.997612       7.517099  
1 1 1 5   1   9  o 228.601 6.8032 527.224 31.001  555.711 46.163  503.823 41.839  234.128 9.8586 223.074 9.3778 11.05402       13.60643  
1 1 1 5   1   10 o 149.606 4.4325 224.955 13.232  234.497 19.527  216.855 17.992  152.506 6.4021 146.706 6.1321 5.799347       8.865061  
1 1 1 5   1   11 o 57.377  1.7117 32.723  1.9503  34.960  2.9749  31.037  2.5828  59.080  2.5177 55.673  2.3196 3.406433       3.423371  
1 1 1 5   1   12 o 35.843  1.0648 12.576  0.7495  14.312  1.2049  11.481  0.9573  37.814  1.5931 33.871  1.4131 3.943302       2.129531  
1 1 1 5   1   13 o 93.420  2.7632 87.590  5.1511  91.352  7.5986  84.392  7.0069  95.258  3.9884 91.582  3.8255 3.676186       5.526493  
1 1 1 5   1   14 o 132.744 3.9645 179.005 10.521  182.447 15.135  175.786 14.636  133.962 5.6491 131.526 5.5638 2.435699       7.928953  
1 1 1 5   1   15 o 120.198 3.5806 146.697 8.6076  146.982 12.191  146.414 12.155  120.314 5.0664 120.083 5.0611 0.2308273      7.161226  
1 1 1 5   1   17 o 48.881  1.4506 23.971  1.4173  24.602  2.0487  23.391  1.9626  49.496  2.0696 48.267  2.0331 1.229256       2.901193  
1 1 1 5   1   18 o 53.103  1.5766 28.322  1.6709  27.331  2.2751  29.483  2.4619  52.105  2.1832 54.102  2.2753 -1.997208      3.153254  
1 1 1 5   1   19 o 8.1701  0.7294 0.7500  0.0973  1.2694  0.1403  0.2685  0.1351  11.262  0.6231 5.0780  1.3190 6.184173       1.458762  
1 1 1 5   1   20 o 15.077  0.8523 0.0000  0.0000  ?       ?       2.2780  0.2570  ?       ?      15.077  0.8523 ?              ?         
1 1 1 5   1   21 o 18.966  0.6146 3.5667  0.2318  4.0386  0.3510  3.2019  0.3086  20.065  0.8746 17.867  0.8637 2.198359       1.229185  
1 1 1 5   1   22 o 11.871  0.5916 1.4718  0.1346  1.8317  0.1833  1.0504  0.1983  13.518  0.6779 10.224  0.9698 3.293727       1.183260  
1 1 1 5   1   23 o 8.3314  0.4586 0.6376  0.0677  0.5783  0.0777  0.8249  0.1381  7.5980  0.5112 9.0647  0.7616 -1.466686      0.9172589 
1 1 1 5   1   24 o 2.3705  1.0667 0.0000  0.0000  ?       ?       -0.0524 0.1062  ?       ?      2.3705  1.0667 ?              ?         
1 1 1 5   1   25 o 22.386  0.6866 5.0044  0.3051  5.5656  0.4682  4.5905  0.4021  23.457  0.9980 21.316  0.9433 2.140753       1.373213  
1 1 1 5   1   26 o 15.045  0.9111 2.2937  0.2741  2.2937  0.2741  ?       ?       15.045  0.9111 ?       ?      ?              ?         
1 1 1 5   2   0  o 213.177 6.3512 459.880 27.078  461.462 38.261  458.292 38.328  213.551 8.9583 212.803 9.0056 0.7480621      12.70241  
1 1 1 5   2   1  o 23.421  0.7072 5.4519  0.3298  5.8441  0.4951  5.1391  0.4422  24.173  1.0241 22.668  0.9754 1.504932       1.414341  
1 1 1 5   2   2  o 140.891 4.1465 199.052 11.678  202.917 16.836  195.468 16.213  142.203 5.9197 139.578 5.8078 2.625565       8.292939  
1 1 1 5   2   3  o 41.119  1.2091 16.854  0.9917  16.173  1.3448  17.667  1.4683  40.211  1.6721 42.027  1.7469 -1.816074      2.418192  
1 1 1 5   2   4  o 387.179 11.592 1521.23 89.676  1489.45 123.655 1556.49 130.244 383.009 16.143 391.349 16.640 -8.339539      23.18372  
1 1 1 5   2   5  o 151.718 4.4628 230.555 13.534  226.037 18.758  235.462 19.546  150.173 6.2455 153.264 6.3767 -3.091370      8.925678  
1 1 1 5   2   6  o 139.022 4.0989 193.031 11.363  202.635 16.869  185.055 15.374  142.167 5.9329 135.876 5.6572 6.291077       8.197728  
1 1 1 5   2   7  o 318.072 9.5442 1025.72 60.497  1078.65 90.232  982.497 81.540  325.338 13.867 310.806 13.117 14.53226       19.08849  
1 1 1 5   2   8  o 104.260 3.0807 108.941 6.4224  109.812 9.1929  108.112 8.9764  104.665 4.3916 103.855 4.3216 0.8096771      6.161340  
1 1 1 5   2   9  o 228.063 6.8055 525.839 30.917  556.584 46.285  501.070 41.543  233.952 9.8921 222.175 9.3493 11.77638       13.61110  
1 1 1 5   2   10 o 83.344  3.4634 0.0000  0.0000  ?       ?       69.654  5.7731  ?       ?      83.344  3.4634 ?              ?         
1 1 1 5   2   11 f 56.488  1.6710 31.356  1.8591  35.369  2.9552  28.728  2.3916  59.417  2.4869 53.559  2.2327 5.858616       3.342042  
1 1 1 5   2   12 o 56.431  1.6683 31.584  1.8670  34.352  2.8729  29.561  2.4564  58.544  2.4536 54.317  2.2612 4.226650       3.336638  
1 1 1 5   2   13 o 118.666 3.5298 140.874 8.3011  154.186 12.822  131.267 10.892  123.379 5.1960 113.952 4.7792 9.426903       7.059691  
1 1 1 5   2   14 o 58.648  1.7376 34.379  2.0321  36.158  3.0177  32.903  2.7486  60.026  2.5137 57.269  2.3997 2.756634       3.475243  
1 1 1 5   2   15 o 96.914  2.8766 94.781  5.5733  93.380  7.7471  96.283  8.0238  96.182  4.0273 97.647  4.1086 -1.465424      5.753222  
1 1 1 5   2   16 o 44.941  1.3476 20.183  1.2084  21.327  1.7853  19.216  1.6417  46.110  1.9359 43.772  1.8752 2.337967       2.695245  
1 1 1 5   2   17 o 52.305  1.5588 27.499  1.6302  27.261  2.2738  27.750  2.3385  52.076  2.1831 52.535  2.2256 -0.4590149     3.117627  
1 1 1 5   2   18 o 21.005  0.7177 4.3910  0.3004  4.9538  0.4441  3.9164  0.4078  22.238  0.9984 19.772  1.0313 2.466251       1.435411  
1 1 1 5   2   19 o 28.870  0.8979 8.3658  0.5178  8.3271  0.7140  8.4087  0.7521  28.802  1.2395 28.938  1.2996 -0.1353054     1.795897  
1 1 1 5   2   20 o 55.772  2.0739 31.953  2.1803  32.110  3.7717  31.875  2.6719  55.614  3.3910 55.930  2.3886 -0.3164558     4.147792  
1 1 1 5   2   21 o 14.281  0.8773 2.0468  0.2506  2.0468  0.2506  ?       ?       14.281  0.8773 ?       ?      ?              ?         
1 1 1 5   2   22 o 13.755  0.8505 1.9008  0.2340  1.9008  0.2340  ?       ?       13.755  0.8505 ?       ?      ?              ?         
1 1 1 5   2   23 o 18.022  0.7096 3.2656  0.2510  3.3151  0.3962  3.2324  0.3244  18.123  1.0931 17.922  0.9050 0.2012825      1.419158  
1 1 1 5   2   24 o 5.8466  0.6986 0.3710  0.0668  0.3896  0.0771  0.3148  0.1340  6.2302  0.6187 5.4630  1.2528 0.7672715      1.397238  
1 1 1 5   2   25 o 12.495  0.5070 1.5592  0.1253  1.4917  0.1638  1.6543  0.1944  12.177  0.6727 12.813  0.7587 -0.6358566     1.013984  
1 1 1 5   2   26 o 10.406  0.5037 1.1122  0.1026  1.3259  0.1422  0.8799  0.1483  11.479  0.6195 9.3324  0.7945 2.146569       1.007415  
1 1 1 5   2   27 o 6.1478  0.5300 0.3435  0.0588  0.2979  0.0679  0.4803  0.1175  5.4303  0.6253 6.8653  0.8559 -1.434976      1.059978  
1 1 1 5   2   28 o 9.6400  0.6510 0.0000  0.0000  ?       ?       0.9406  0.1255  ?       ?      9.6400  0.6510 ?              ?         
1 1 1 5   3   0  o 136.762 5.7146 187.830 15.595  196.210 23.018  180.720 21.202  139.553 8.2469 133.971 7.9130 5.582397       11.42922  
1 1 1 5   3   1  o 130.558 5.4459 170.015 14.134  160.147 18.782  182.898 21.460  126.246 7.4386 134.870 7.9560 -8.623466      10.89180  
1 1 1 5   3   2  o 217.797 9.1315 479.678 39.770  474.390 55.644  485.201 56.862  216.583 12.846 219.011 12.982 -2.427963      18.26305  
1 1 1 5   3   3  o 286.252 17.066 0.0000  0.0000  ?       ?       833.409 97.702  ?       ?      286.252 17.066 ?              ?         
1 1 1 5   3   4  f 69.538  2.8995 0.0000  0.0000  ?       ?       48.379  4.0325  ?       ?      69.538  2.8995 ?              ?         
1 1 1 5   3   5  o 345.025 10.265 1207.61 70.822  1222.64 101.380 1193.30 98.979  347.091 14.604 342.960 14.430 4.130402       20.53069  
1 1 1 5   3   6  o 322.499 9.6183 1057.82 62.034  1065.30 88.364  1050.55 87.107  323.603 13.653 321.396 13.551 2.206635       19.23663  
1 1 1 5   3   7  o 220.377 6.5299 489.956 28.754  503.378 41.754  477.848 39.657  223.216 9.3528 217.537 9.1150 5.678467       13.05979  
1 1 1 5   3   8  o 140.877 4.1575 199.332 11.705  204.097 16.960  194.999 16.174  142.474 5.9521 139.280 5.8062 3.193466       8.315032  
1 1 1 5   3   9  o 122.885 3.6325 151.034 8.8883  160.294 13.343  143.647 11.918  126.233 5.2849 119.537 4.9849 6.695435       7.264954  
1 1 1 5   3   10 o 100.864 2.9894 101.310 5.9856  109.374 9.1586  95.297  7.9083  104.319 4.3897 97.410  4.0593 6.908516       5.978900  
1 1 1 5   3   11 o 66.329  2.3938 44.159  2.9948  44.220  5.1836  44.129  3.6691  66.318  3.9081 66.339  2.7654 -0.2115631E-01 4.787552  
1 1 1 5   3   12 o 80.691  3.3776 65.725  5.4491  66.689  7.8258  64.817  7.5918  81.259  4.8153 80.124  4.7376 1.135796       6.755163  
1 1 1 5   3   13 o 22.953  0.9697 5.2326  0.4428  5.6596  0.6698  4.9012  0.5901  23.778  1.4085 22.128  1.3333 1.649160       1.939453  
1 1 1 5   3   14 o 113.302 4.8308 131.806 10.936  135.459 15.894  128.521 15.071  114.749 6.9254 111.855 6.7367 2.893311       9.661521  
1 1 1 5   3   15 o 45.819  1.9225 19.920  1.6841  25.147  2.9536  17.402  2.0500  50.004  2.9534 41.633  2.4620 8.370953       3.844995  
1 1 1 5   3   16 o 74.767  2.7198 57.039  3.8737  57.846  4.8175  55.563  6.5156  75.686  3.1826 73.847  4.4115 1.838684       5.439698  
1 1 1 5   3   17 o 91.288  2.7383 84.900  4.9944  87.494  7.2650  82.575  6.8772  92.585  3.9234 89.991  3.8210 2.593422       5.476629  
1 1 1 5   3   18 o 43.365  1.3106 18.921  1.1357  18.661  1.5698  19.206  1.6452  43.058  1.8230 43.673  1.8835 -0.6148224     2.621242  
1 1 1 5   3   19 o 24.583  0.8412 5.9584  0.4097  7.1389  0.6279  5.0828  0.5408  26.666  1.1773 22.499  1.2017 4.167204       1.682340  
1 1 1 5   3   20 o 39.359  1.1970 15.587  0.9379  14.914  1.2569  16.433  1.4088  38.420  1.6357 40.299  1.7480 -1.879177      2.393956  
1 1 1 5   3   21 o 15.299  0.6278 2.3571  0.1899  2.8238  0.2729  1.9188  0.2644  16.777  0.8132 13.821  0.9567 2.955842       1.255571  
1 1 1 5   3   22 o 2.4787  1.1822 0.0000  0.0000  ?       ?       -0.2082 0.1613  ?       ?      2.4787  1.1822 ?              ?         
1 1 1 5   3   23 o 21.528  0.7289 4.5863  0.3108  5.3605  0.4816  4.0339  0.4068  23.053  1.0446 20.003  1.0168 3.050451       1.457717  
1 1 1 5   3   24 o 27.780  0.8784 7.5564  0.4765  9.2100  0.7844  6.5892  0.5999  30.077  1.3040 25.482  1.1771 4.594658       1.756750  
1 1 1 5   3   25 o 4.4081  0.8463 0.2029  0.0720  0.2029  0.0720  ?       ?       4.4081  0.8463 ?       ?      ?              ?         
1 1 1 5   3   26 o 5.6865  0.7749 0.3905  0.0764  0.4626  0.0913  0.2220  0.1395  6.7719  0.6744 4.6010  1.3954 2.170951       1.549824  
1 1 1 5   3   27 o 9.9484  0.6006 0.9598  0.1103  0.8859  0.1305  1.1448  0.2063  9.3450  0.6980 10.552  0.9775 -1.206832      1.201162  
1 1 1 5   3   28 o 23.146  1.5075 0.0000  0.0000  ?       ?       5.7637  0.6979  ?       ?      23.146  1.5075 ?              ?         
1 1 1 5   4   0  o 434.191 13.066 1930.71 113.458 1943.28 161.273 1918.41 159.647 435.570 18.513 432.812 18.443 2.757507       26.13178  
1 1 1 5   4   1  o 303.482 8.9986 930.266 54.617  926.162 76.927  934.437 77.558  302.813 12.702 304.152 12.750 -1.338379      17.99723  
1 1 1 5   4   2  o 49.080  1.4441 23.912  1.4090  25.698  2.1387  22.543  1.8728  50.687  2.1097 47.474  1.9725 3.212627       2.888197  
1 1 1 5   4   3  o 38.393  1.6013 0.0000  0.0000  ?       ?       14.743  1.2296  ?       ?      38.393  1.6013 ?              ?         
1 1 1 5   4   4  o 373.980 11.162 1423.01 83.481  1435.66 119.030 1410.77 117.112 375.590 15.846 372.370 15.725 3.220642       22.32419  
1 1 1 5   4   5  o 177.961 5.2547 317.375 18.659  331.349 27.542  305.519 25.368  181.553 7.5851 174.370 7.2741 7.183365       10.50938  
1 1 1 5   4   6  o 133.069 5.5506 177.698 14.772  177.698 14.772  ?       ?       133.069 5.5506 ?       ?      ?              ?         
1 1 1 5   4   7  o 156.354 4.6162 245.363 14.407  255.399 21.194  236.744 19.642  159.300 6.6524 153.408 6.4018 5.891830       9.232409  
1 1 1 5   4   8  o 110.588 3.2598 122.108 7.1771  129.971 10.787  115.862 9.6141  113.751 4.7414 107.425 4.4748 6.325127       6.519502  
1 1 1 5   4   9  o 75.305  2.2274 56.441  3.3369  60.679  5.0434  53.141  4.4502  77.796  3.2414 72.814  3.0558 4.981705       4.454769  
1 1 1 5   4   10 o 63.789  2.6699 0.0000  0.0000  ?       ?       40.786  3.4062  ?       ?      63.789  2.6699 ?              ?         
1 1 1 5   4   11 o 53.678  1.5956 28.443  1.6915  31.511  2.6556  26.348  2.1942  56.072  2.3680 51.284  2.1392 4.788685       3.191215  
1 1 1 5   4   12 o 82.683  2.4451 68.158  4.0147  73.753  6.1331  63.964  5.3106  85.608  3.5821 79.759  3.3291 5.849365       4.890256  
1 1 1 5   4   13 o 53.092  1.5773 27.834  1.6536  30.930  2.5984  25.726  2.1437  55.528  2.3397 50.656  2.1159 4.871513       3.154564  
1 1 1 5   4   14 o 111.834 3.3242 126.158 7.4114  132.896 11.027  120.605 10.009  114.512 4.8146 109.156 4.5849 5.356239       6.648479  
1 1 1 5   4   15 f 86.387  2.5830 74.990  4.4376  79.886  6.7137  71.191  5.9137  88.840  3.7785 83.933  3.5229 4.907700       5.166025  
1 1 1 5   4   16 o 73.502  2.1843 54.439  3.2034  56.904  4.7314  52.352  4.3528  75.018  3.1535 71.986  3.0233 3.031105       4.368677  
1 1 1 5   4   17 o 108.776 3.3139 122.804 7.2086  123.818 10.282  121.825 10.109  109.199 4.7081 108.353 4.6648 0.8460159      6.627717  
1 1 1 5   4   18 o 33.972  1.0847 11.527  0.7344  12.786  1.0919  10.486  0.9924  35.655  1.5312 32.289  1.5367 3.365627       2.169303  
1 1 1 5   4   19 o 12.688  0.7832 1.6131  0.1987  1.6131  0.1987  ?       ?       12.688  0.7832 ?       ?      ?              ?         
1 1 1 5   4   20 o 12.420  0.6390 1.5751  0.1560  1.7773  0.2118  1.3352  0.2306  13.312  0.7954 11.528  1.0003 1.783623       1.277998  
1 1 1 5   4   21 o 2.5935  0.7748 -0.0184 0.0773  0.0712  0.0840  -0.5129 0.1973  2.9664  1.0847 2.2207  1.1066 0.7457120      1.549555  
1 1 1 5   4   22 o 23.157  1.1212 5.2054  0.4180  5.0357  0.4652  5.9162  0.9520  22.348  1.0408 23.966  1.9862 -1.617640      2.242320  
1 1 1 5   4   23 o 18.008  1.0725 3.2586  0.2888  3.2305  0.3164  3.3990  0.7080  17.907  0.8834 18.108  1.9548 -0.2014179     2.145096  
1 1 1 5   4   24 o 10.131  1.2430 0.7472  0.1089  0.7142  0.1111  1.5482  0.5476  8.4274  0.6592 11.835  2.3971 -3.407347      2.486047  
1 1 1 5   4   25 o 6.5074  1.1130 0.6727  0.1064  0.7261  0.1088  -0.4897 0.5077  8.4930  0.6405 4.5218  2.1319 3.971269       2.226041  
1 1 1 5   4   26 o 10.334  0.6780 1.0804  0.1401  1.0804  0.1401  ?       ?       10.334  0.6780 ?       ?      ?              ?         
1 1 1 5   4   27 o 17.161  0.6406 2.8437  0.2136  3.8510  0.3554  2.2740  0.2673  19.404  0.9158 14.918  0.8959 4.486259       1.281111  
1 1 1 5   4   28 o 13.775  0.6228 1.8492  0.1648  2.7829  0.2648  1.2589  0.2105  16.501  0.8024 11.050  0.9527 5.451129       1.245628  
1 1 1 5   5   0  o 276.907 8.1794 771.567 45.247  750.949 62.232  794.690 65.904  273.018 11.397 280.795 11.735 -7.776215      16.35872  
1 1 1 5   5   1  o 148.428 4.3734 220.663 12.976  224.737 18.717  216.892 18.005  149.743 6.2497 147.113 6.1195 2.630112       8.746833  
1 1 1 5   5   2  o 184.235 5.4244 340.455 19.976  333.975 27.709  347.468 28.826  182.417 7.5949 186.052 7.7468 -3.634644      10.84873  
1 1 1 5   5   3  o 182.403 5.3742 333.596 19.580  344.733 28.587  323.755 26.872  185.254 7.7158 179.553 7.4831 5.701050       10.74850  
1 1 1 5   5   4  o 418.636 12.650 1804.84 105.853 1842.29 152.775 1770.26 146.802 422.683 18.072 414.589 17.704 8.093536       25.29918  
1 1 1 5   5   5  o 70.134  2.0623 49.090  2.8858  51.248  4.2628  47.264  3.9209  71.551  2.9788 68.717  2.8529 2.834160       4.124653  
1 1 1 5   5   6  o 76.930  2.7725 59.346  4.0338  59.416  4.9575  59.210  6.9392  77.024  3.2181 76.835  4.5156 0.1893158      5.545016  
1 1 1 5   5   7  o 114.755 3.3961 132.026 7.7814  136.412 11.403  128.204 10.645  116.525 4.8929 112.985 4.7110 3.540726       6.792178  
1 1 1 5   5   8  o 128.031 3.7886 164.391 9.6705  173.040 14.381  157.250 13.066  131.072 5.4858 124.990 5.2268 6.081879       7.577156  
1 1 1 5   5   9  o 67.281  2.8672 0.0000  0.0000  ?       ?       45.383  3.8582  ?       ?      67.281  2.8672 ?              ?         
1 1 1 5   5   10 o 19.834  0.8712 0.0000  0.0000  ?       ?       3.9350  0.3456  ?       ?      19.834  0.8712 ?              ?         
1 1 1 5   5   11 o 30.212  0.9219 9.0524  0.5517  9.7077  0.8521  8.5795  0.7239  31.143  1.3681 29.280  1.2362 1.863195       1.843820  
1 1 1 5   5   12 o 111.069 3.3088 123.327 7.2779  135.343 11.282  114.762 9.5248  115.589 4.8801 106.549 4.4697 9.040634       6.617669  
1 1 1 5   5   13 o 188.127 5.7377 362.584 21.347  401.465 33.306  335.476 27.811  196.237 8.4863 180.016 7.7245 16.22057       11.47539  
1 1 1 5   5   14 o 26.049  0.9851 6.8786  0.5012  7.2270  0.6524  6.3768  0.7830  26.868  1.2141 25.230  1.5517 1.638390       1.970231  
1 1 1 5   5   15 o 114.758 5.0130 136.633 11.384  150.788 17.709  126.665 14.861  119.498 7.4097 110.017 6.7539 9.480637       10.02594  
1 1 1 5   5   16 o 60.876  2.5982 37.078  3.1137  41.791  4.9569  34.006  4.0017  63.944  3.8760 57.808  3.4612 6.136200       5.196420  
1 1 1 5   5   17 o 36.021  1.5802 13.093  1.1343  13.296  1.6821  12.925  1.5361  36.261  2.3195 35.780  2.1466 0.4812775      3.160362  
1 1 1 5   5   18 o 30.463  1.1993 9.6658  0.6998  8.1082  1.1101  10.693  0.9015  28.317  1.9602 32.610  1.3822 -4.292467      2.398507  
1 1 1 5   5   19 o 8.1432  1.2592 0.0000  0.0000  ?       ?       0.6673  0.2051  ?       ?      8.1432  1.2592 ?              ?         
1 1 1 5   5   20 o 13.034  0.6435 1.7376  0.1639  1.8901  0.2161  1.5312  0.2514  13.727  0.7870 12.342  1.0184 1.384596       1.287046  
1 1 1 5   5   21 o 5.4569  0.8976 0.4041  0.0966  0.5024  0.1080  0.0127  0.2156  7.0746  0.7636 3.8392  1.6247 3.235434       1.795228  
1 1 1 5   5   23 o 13.274  0.6520 1.7933  0.1703  1.8751  0.2248  1.6831  0.2609  13.644  0.8237 12.904  1.0108 0.7409229      1.303928  
1 1 1 5   5   24 o 17.279  0.6927 3.0411  0.2385  3.2479  0.3315  2.8192  0.3433  17.904  0.9257 16.654  1.0306 1.249426       1.385303  
1 1 1 5   5   25 o 9.3570  0.6803 0.8832  0.1273  0.8832  0.1273  ?       ?       9.3570  0.6803 ?       ?      ?              ?         
1 1 1 5   5   26 o 9.4517  2.1689 1.0480  0.4015  1.0480  0.4015  ?       ?       9.4517  2.1689 ?       ?      ?              ?         
1 1 1 5   5   27 o 18.374  0.9254 3.4631  0.3074  3.8185  0.5840  3.3268  0.3615  18.807  1.5525 17.941  1.0076 0.8656406      1.850789  
1 1 1 5   5   28 o 7.7873  1.3314 0.7600  0.2793  1.3215  0.3530  -0.1806 0.4568  10.975  1.6081 4.5998  2.1224 6.374977       2.662795  
1 1 1 5   6   0  o 316.292 13.418 1022.13 84.782  1052.85 123.519 994.766 116.580 320.671 19.259 311.912 18.688 8.758911       26.83592  
1 1 1 5   6   1  o 256.279 10.818 665.322 55.273  636.876 74.668  699.805 82.211  250.350 14.913 262.208 15.677 -11.85823      21.63674  
1 1 1 5   6   2  o 178.554 7.4794 319.880 26.577  302.867 35.523  341.512 40.057  173.247 10.252 183.861 10.893 -10.61462      14.95885  
1 1 1 5   6   3  o 199.440 8.3873 402.973 33.416  391.694 45.930  415.656 48.706  196.522 11.686 202.358 12.035 -5.835983      16.77463  
1 1 1 5   6   4  o 251.725 10.734 647.556 53.786  613.802 71.989  690.205 80.921  244.550 14.719 258.901 15.628 -14.35109      21.46781  
1 1 1 5   6   5  o 143.510 6.0191 208.023 17.264  212.911 24.978  203.552 23.889  145.106 8.6069 141.915 8.4166 3.190659       12.03817  
1 1 1 5   6   6  o 71.243  2.9691 50.844  4.2244  52.506  6.1759  49.383  5.7911  72.331  4.2692 70.155  4.1273 2.175316       5.938129  
1 1 1 5   6   7  o 127.407 5.3577 164.136 13.624  170.958 20.057  158.291 18.564  129.825 7.7245 124.990 7.4263 4.835197       10.71530  
1 1 1 5   6   8  o 219.523 9.6244 499.511 41.615  564.185 66.100  457.044 53.562  230.426 14.343 208.621 12.837 21.80470       19.24880  
1 1 1 5   6   9  o 130.552 5.5698 164.090 13.850  208.877 24.526  143.124 16.781  142.572 8.6013 118.532 7.0787 24.04036       11.13964  
1 1 1 5   6   10 o 53.142  2.2346 28.168  2.3606  30.117  3.5821  26.672  3.1384  54.746  3.2716 51.537  3.0448 3.209454       4.469230  
1 1 1 5   6   11 o 179.961 6.8957 331.142 22.466  362.327 42.534  319.074 26.458  183.920 11.563 176.001 7.5165 7.919281       13.79142  
1 1 1 5   6   12 o 21.891  0.7218 4.7852  0.3133  4.8708  0.4771  4.7204  0.4154  22.062  1.0813 21.721  0.9563 0.3415546      1.443551  
1 1 1 5   6   13 o 32.372  0.9941 10.333  0.6338  11.384  1.0049  9.6376  0.8168  33.716  1.4902 31.027  1.3162 2.689457       1.988258  
1 1 1 5   6   14 o 55.265  1.6492 30.532  1.8138  32.306  2.7319  29.134  2.4256  56.683  2.4098 53.847  2.2523 2.836243       3.298495  
1 1 1 5   6   15 o 53.501  1.5947 28.740  1.7027  29.765  2.5066  27.862  2.3201  54.377  2.3049 52.625  2.2044 1.752048       3.189342  
1 1 1 5   6   16 o 10.217  0.7452 1.0449  0.1523  1.0449  0.1523  ?       ?       10.217  0.7452 ?       ?      ?              ?         
1 1 1 5   6   17 o 35.829  1.0875 12.778  0.7714  13.877  1.1960  11.995  1.0093  37.123  1.6109 34.535  1.4613 2.588211       2.174915  
1 1 1 5   6   18 o 17.263  0.6263 2.9908  0.2148  2.9673  0.3220  3.0097  0.2884  17.199  0.9362 17.327  0.8323 -0.1279850     1.252648  
1 1 1 5   6   19 o 20.543  0.6894 4.2442  0.2825  4.1675  0.4133  4.3114  0.3869  20.365  1.0148 20.721  0.9336 -0.3563004     1.378897  
1 1 1 5   6   20 o 13.029  0.7939 1.7044  0.2069  1.7044  0.2069  ?       ?       13.029  0.7939 ?       ?      ?              ?         
1 1 1 5   6   21 o 21.801  1.4108 4.4761  0.3996  4.3489  0.4237  5.4990  1.2013  20.769  1.0200 22.833  2.6307 -2.063997      2.821503  
1 1 1 5   6   22 o 17.772  1.1210 0.0000  0.0000  ?       ?       3.1968  0.3985  ?       ?      17.772  1.1210 ?              ?         
1 1 1 5   6   23 o 6.7171  0.8596 0.3865  0.0942  0.3290  0.1047  0.6328  0.2165  5.7040  0.9175 7.7303  1.4539 -2.026289      1.719243  
1 1 1 5   6   24 o 7.8458  0.9171 0.7622  0.1239  1.0447  0.1588  0.3229  0.1980  10.171  0.7807 5.5209  1.6598 4.649847       1.834237  
1 1 1 5   6   25 o 15.453  0.8322 2.4301  0.2572  2.4301  0.2572  ?       ?       15.453  0.8322 ?       ?      ?              ?         
1 1 1 5   6   26 o 5.7984  0.9515 0.2510  0.0907  0.1740  0.0997  0.6229  0.2189  4.0465  1.1670 7.5503  1.5032 -3.503762      1.902995  
1 1 1 5   6   27 o 17.295  0.6955 3.0982  0.2393  3.4638  0.3396  2.7373  0.3374  18.344  0.9256 16.247  1.0383 2.096764       1.390960  
1 1 1 5   6   28 o 9.6606  2.2472 1.1505  0.4264  1.1505  0.4264  ?       ?       9.6606  2.2472 ?       ?      ?              ?         
1 1 1 5   7   0  o 151.260 4.4539 229.606 13.473  228.511 18.960  230.723 19.150  150.897 6.2823 151.623 6.3152 -0.7258148     8.907806  
1 1 1 5   7   1  o 351.327 10.544 1262.25 74.078  1276.06 105.907 1249.01 103.655 353.166 14.994 349.488 14.829 3.677307       21.08867  
1 1 1 5   7   2  o 179.273 5.2912 323.391 18.968  327.409 27.155  319.562 26.506  180.354 7.5282 178.193 7.4375 2.160416       10.58249  
1 1 1 5   7   3  o 145.038 4.2753 211.365 12.400  213.156 17.690  209.634 17.388  145.639 6.0731 144.437 6.0192 1.202164       8.550665  
1 1 1 5   7   4  o 75.554  2.2260 57.154  3.3624  58.028  4.8353  56.336  4.6790  76.112  3.1764 74.996  3.1195 1.115723       4.452049  
1 1 1 5   7   5  f 182.061 5.4033 335.083 19.654  344.801 28.591  326.375 27.063  184.530 7.7469 179.592 7.5346 4.937729       10.80666  
1 1 1 5   7   6  o 116.176 3.4366 135.118 7.9544  142.722 11.890  128.957 10.702  119.102 4.9916 113.249 4.7249 5.853165       6.873203  
1 1 1 5   7   7  o 130.971 3.8790 172.277 10.121  182.534 15.146  164.004 13.603  134.442 5.6330 127.500 5.3345 6.942085       7.758056  
1 1 1 5   7   8  f 170.513 5.1104 294.738 17.347  313.392 26.079  279.932 23.233  175.227 7.4414 165.799 7.0064 9.427536       10.22076  
1 1 1 5   7   10 o 81.082  2.4001 65.361  3.8561  71.747  5.9615  60.767  5.0564  84.427  3.5305 77.737  3.2523 6.689636       4.800200  
1 1 1 5   7   11 o 122.063 3.6409 150.530 8.8500  159.937 13.278  143.011 11.872  125.422 5.2933 118.705 5.0004 6.716995       7.281737  
1 1 1 5   7   12 o 77.921  2.3076 60.712  3.5774  64.883  5.4018  57.453  4.7744  80.274  3.3646 75.569  3.1590 4.705772       4.615165  
1 1 1 5   7   13 o 35.030  1.0667 12.089  0.7356  13.432  1.1698  11.210  0.9460  36.608  1.5977 33.452  1.4139 3.156200       2.133486  
1 1 1 5   7   14 o 18.499  0.6653 3.3984  0.2425  3.5799  0.3811  3.2749  0.3144  18.910  1.0076 18.089  0.8691 0.8208694      1.330650  
1 1 1 5   7   15 o 51.575  1.5457 26.814  1.5939  27.060  2.2873  26.582  2.2224  51.801  2.2078 51.349  2.1640 0.4511261      3.091467  
1 1 1 5   7   16 o 32.757  1.0248 10.699  0.6687  9.7701  0.8989  11.850  1.0004  31.179  1.4415 34.336  1.4569 -3.156912      2.049501  
1 1 1 5   7   18 o 18.777  0.9523 3.5398  0.3576  3.5398  0.3576  ?       ?       18.777  0.9523 ?       ?      ?              ?         
1 1 1 5   7   19 o 20.304  0.7031 3.8658  0.2680  4.9701  0.4910  3.3969  0.3199  22.217  1.1049 18.391  0.8697 3.825558       1.406137  
1 1 1 5   7   20 o 3.2088  0.7074 0.0249  0.0804  0.2195  0.0967  -0.4119 0.1449  4.5758  1.0739 1.8418  0.9209 2.733977       1.414703  
1 1 1 5   7   21 o 29.325  0.9480 8.7379  0.5554  8.3165  0.7869  9.1564  0.7842  28.609  1.3752 30.042  1.3051 -1.433584      1.895918  
1 1 1 5   7   22 o 15.125  0.6937 2.2317  0.1985  2.0771  0.2404  2.5625  0.3516  14.354  0.8375 15.897  1.1060 -1.542317      1.387302  
1 1 1 5   7   23 o 2.2290  0.7844 -0.2303 0.0925  -0.2053 0.1020  -0.3474 0.2203  1.7379  0.8540 2.7200  1.3161 -0.9820509     1.568861  
1 1 1 5   7   24 o 25.276  0.9125 6.6233  0.4601  6.9930  0.6427  6.2347  0.6590  26.037  1.2343 24.515  1.3442 1.521767       1.824909  
1 1 1 5   7   25 o 8.9884  0.7875 0.8796  0.1231  0.9324  0.1453  0.7451  0.2319  9.5759  0.7585 8.4008  1.3803 1.175135       1.574961  
1 1 1 5   7   26 o 11.227  0.6727 1.2193  0.1394  1.1047  0.1646  1.5101  0.2623  10.402  0.7911 12.052  1.0881 -1.649938      1.345312  
1 1 1 5   7   27 o 2.6961  0.8939 -0.2462 0.1067  -0.3524 0.1253  0.0353  0.2039  1.6980  0.8507 3.6943  1.5725 -1.996274      1.787868  
1 1 1 5   7   28 o 7.8994  2.5913 0.8536  0.4725  0.8536  0.4725  ?       ?       7.8994  2.5913 ?       ?      ?              ?         
1 1 1 5   8   0  o 240.183 7.1295 583.911 34.246  579.471 48.085  588.482 48.784  239.267 10.048 241.100 10.117 -1.833313      14.25909  
1 1 1 5   8   1  o 140.136 4.1436 197.267 11.613  195.301 16.315  199.286 16.533  139.429 5.8507 140.842 5.8692 -1.413361      8.287216  
1 1 1 5   8   2  o 219.158 8.0472 489.852 33.185  491.009 57.621  489.278 40.593  218.600 13.179 219.716 9.2376 -1.115967      16.09443  
1 1 1 5   8   3  o 151.641 4.4840 231.716 13.599  230.382 19.132  233.078 19.332  151.203 6.3265 152.079 6.3560 -0.8764648     8.967916  
1 1 1 5   8   4  o 130.889 3.8705 172.444 10.130  174.527 14.504  170.461 14.155  131.655 5.5082 130.124 5.4389 1.531357       7.740952  
1 1 1 5   8   5  o 49.045  2.8911 0.0000  0.0000  ?       ?       24.107  2.8359  ?       ?      49.045  2.8911 ?              ?         
1 1 1 5   8   6  o 82.004  2.4260 66.751  3.9421  72.933  6.0913  62.297  5.1709  85.220  3.5739 78.787  3.2816 6.432861       4.851942  
1 1 1 5   8   7  o 28.963  1.2257 0.0000  0.0000  ?       ?       8.3936  0.7100  ?       ?      28.963  1.2257 ?              ?         
1 1 1 5   8   8  o 61.810  1.8253 38.008  2.2417  40.966  3.4134  35.764  2.9725  63.901  2.6709 59.719  2.4887 4.182083       3.650663  
1 1 1 5   8   9  o 84.643  2.5143 71.757  4.2374  75.857  6.3604  68.484  5.6820  86.789  3.6643 82.497  3.4437 4.291855       5.028540  
1 1 1 5   8   10 o 133.337 3.9867 180.568 10.604  189.031 15.689  173.450 14.388  136.149 5.7617 130.525 5.5115 5.624146       7.973334  
1 1 1 5   8   11 o 114.119 3.3960 131.548 7.7291  138.104 11.460  126.079 10.468  116.682 4.9110 111.556 4.6919 5.126312       6.791995  
1 1 1 5   8   12 o 60.340  1.7946 36.356  2.1529  38.880  3.2638  34.412  2.8645  62.169  2.6249 58.510  2.4479 3.659145       3.589207  
1 1 1 5   8   13 o 11.077  0.5791 1.2253  0.1279  1.1950  0.1735  1.2614  0.1894  10.928  0.7937 11.227  0.8435 -0.2990494     1.158198  
1 1 1 5   8   14 o 70.853  2.1182 50.858  2.9975  52.458  4.3792  49.447  4.1116  71.882  3.0461 69.823  2.9443 2.058975       4.236417  
1 1 1 5   8   15 f 22.263  0.7425 4.9685  0.3291  4.9668  0.4887  4.9700  0.4452  22.256  1.0980 22.269  0.9997 -0.1228142E-01 1.484904  
1 1 1 5   8   16 o 17.868  0.6531 3.1569  0.2292  3.4279  0.3658  2.9817  0.2942  18.488  0.9894 17.249  0.8527 1.238819       1.306104  
1 1 1 5   8   17 o 16.264  0.6070 2.6532  0.1971  2.4593  0.2763  2.8542  0.2813  15.658  0.8824 16.871  0.8337 -1.213060      1.213989  
1 1 1 5   8   18 o 14.794  0.5998 2.1872  0.1767  1.9161  0.2422  2.4959  0.2584  13.816  0.8765 15.772  0.8191 -1.956121      1.199655  
1 1 1 5   8   20 f 36.716  1.6013 13.902  1.1680  15.111  1.7806  12.989  1.5474  38.056  2.3394 35.376  2.1871 2.680103       3.202523  
1 1 1 5   8   21 o 11.151  0.7074 1.1568  0.1408  1.0504  0.1622  1.4805  0.2830  10.217  0.7940 12.085  1.1710 -1.867731      1.414812  
1 1 1 5   8   22 o 3.6595  0.8734 0.0978  0.1013  0.2378  0.1150  -0.3874 0.2140  4.7365  1.2093 2.5826  1.2607 2.153904       1.746892  
1 1 1 5   8   23 o 29.848  1.3480 9.1949  0.7891  10.811  1.2771  8.1969  1.0036  31.817  2.0070 27.878  1.8000 3.938145       2.695979  
1 1 1 5   8   24 o 6.3128  1.0206 0.4266  0.1075  0.4275  0.1205  0.4228  0.2388  6.4643  0.9317 6.1613  1.8162 0.3030105      2.041184  
1 1 1 5   8   25 o 7.6918  0.9947 0.6727  0.1253  0.7070  0.1441  0.5665  0.2536  8.3165  0.8663 7.0671  1.7910 1.249420       1.989499  
1 1 1 5   8   26 o 13.211  0.7626 1.8090  0.1962  1.7806  0.2497  1.8548  0.3170  13.134  0.9506 13.287  1.1929 -0.1525469     1.525275  
1 1 1 5   8   27 f 6.8975  1.0473 0.5489  0.1290  0.5769  0.1516  0.4754  0.2453  7.4369  1.0192 6.3581  1.8298 1.078810       2.094532  
1 1 1 5   8   28 o 4.5450  1.8360 0.0000  0.0000  ?       ?       0.1734  0.2584  ?       ?      4.5450  1.8360 ?              ?         
1 1 1 5   9   0  o 47.067  1.3985 22.168  1.3163  22.174  1.8793  22.163  1.8442  47.073  1.9962 47.062  1.9593 0.1129532E-01  2.797078  
1 1 1 5   9   1  o 150.182 4.4454 227.298 13.352  226.380 18.830  228.226 18.936  149.878 6.2819 150.486 6.2917 -0.6081543     8.890853  
1 1 1 5   9   2  o 64.428  2.6860 0.0000  0.0000  ?       ?       41.577  3.4611  ?       ?      64.428  2.6860 ?              ?         
1 1 1 5   9   3  o 62.813  1.8482 39.519  2.3217  39.783  3.3066  39.261  3.2606  63.020  2.6234 62.606  2.6041 0.4140167      3.696415  
1 1 1 5   9   4  o 44.951  1.3314 20.161  1.1939  21.123  1.7659  19.351  1.6205  45.934  1.9222 43.968  1.8428 1.966793       2.662825  
1 1 1 5   9   5  o 59.497  2.4999 35.478  2.9748  35.478  2.9748  ?       ?       59.497  2.4999 ?       ?      ?              ?         
1 1 1 5   9   6  o 94.195  2.7830 89.207  5.2395  91.159  7.5733  87.415  7.2565  95.177  3.9785 93.214  3.8924 1.962479       5.565926  
1 1 1 5   9   7  o 55.845  1.6563 31.081  1.8406  33.068  2.7747  29.519  2.4596  57.425  2.4160 54.265  2.2663 3.159782       3.312566  
1 1 1 5   9   8  o 198.369 6.0497 407.621 23.937  426.414 35.437  391.850 32.463  202.384 8.7548 194.354 8.3515 8.030350       12.09936  
1 1 1 5   9   9  o 118.485 3.5297 142.043 8.3442  148.586 12.327  136.509 11.337  120.959 5.0953 116.010 4.8860 4.948555       7.059430  
1 1 1 5   9   10 o 81.582  2.4227 66.531  3.9306  71.537  5.9541  62.664  5.2329  84.265  3.5330 78.900  3.3162 5.364075       4.845488  
1 1 1 5   9   11 o 103.616 3.0995 108.544 6.3945  115.184 9.6025  103.254 8.5714  106.397 4.5126 100.834 4.2502 5.562881       6.199020  
1 1 1 5   9   12 o 13.475  0.5952 1.7699  0.1580  2.1037  0.2513  1.5517  0.2032  14.498  0.8667 12.452  0.8158 2.045946       1.190304  
1 1 1 5   9   13 o 85.940  3.2076 75.836  5.1470  77.443  9.1005  75.080  6.2410  86.124  5.2834 85.757  3.6388 0.3669357      6.415229  
1 1 1 5   9   14 o 46.847  1.9833 22.189  1.8500  21.097  2.4801  23.558  2.7778  45.578  2.7207 48.116  2.8865 -2.538239      3.966652  
1 1 1 5   9   15 o 30.995  1.3200 9.6411  0.8147  10.359  1.2231  9.0683  1.0924  32.018  1.9100 29.971  1.8224 2.047333       2.639925  
1 1 1 5   9   16 o 16.912  0.7941 2.8716  0.2665  2.8568  0.3551  2.8907  0.4032  16.867  1.0528 16.957  1.1890 -0.8993149E-01 1.588130  
1 1 1 5   9   17 o 24.408  0.8221 5.9806  0.3967  6.0979  0.6115  5.8953  0.5213  24.603  1.2427 24.213  1.0765 0.3898945      1.644111  
1 1 1 5   9   18 o 1.8534  0.9042 -0.2030 0.1096  -0.2030 0.1096  ?       ?       1.8534  0.9042 ?       ?      ?              ?         
1 1 1 5   9   20 o 4.6942  1.7704 0.0000  0.0000  ?       ?       0.1703  0.2266  ?       ?      4.6942  1.7704 ?              ?         
1 1 1 5   9   21 o 14.046  0.8728 1.9926  0.2452  1.9926  0.2452  ?       ?       14.046  0.8728 ?       ?      ?              ?         
1 1 1 5   9   22 o 7.8148  0.8036 0.6171  0.1256  0.6171  0.1256  ?       ?       7.8148  0.8036 ?       ?      ?              ?         
1 1 1 5   9   23 o 13.833  1.1725 0.0000  0.0000  ?       ?       1.9788  0.3244  ?       ?      13.833  1.1725 ?              ?         
1 1 1 5   9   25 o 9.1880  0.9848 1.0044  0.1554  1.1961  0.1934  0.6553  0.2609  10.793  0.8958 7.5834  1.7541 3.209102       1.969581  
1 1 1 5   9   26 o 4.8292  1.0952 0.2613  0.1176  0.2945  0.1386  0.1759  0.2222  5.1578  1.3340 4.5005  1.7374 0.6572123      2.190445  
1 1 1 5   9   27 o 5.4898  0.8327 0.3731  0.1346  0.7017  0.1602  -0.4159 0.2482  8.2170  0.9747 2.7625  1.3505 5.454477       1.665482  
1 1 1 5   10  0  o 75.063  2.7196 56.396  3.8460  56.975  6.6874  56.109  4.7013  75.307  4.4401 74.819  3.1418 0.4878311      5.439264  
1 1 1 5   10  1  o 110.493 3.2627 122.607 7.2034  125.858 10.463  119.679 9.9317  111.875 4.6764 109.110 4.5512 2.764862       6.525497  
1 1 1 5   10  2  o 39.642  1.4540 15.130  1.0340  17.104  2.0137  14.423  1.2050  41.321  2.4367 37.964  1.5871 3.356800       2.907973  
1 1 1 5   10  3  o 98.876  3.5992 98.093  6.6611  100.203 11.755  97.095  8.0844  99.502  5.9068 98.249  4.1142 1.252571       7.198435  
1 1 1 5   10  4  o 66.847  2.7919 44.942  3.7321  44.526  5.2272  45.374  5.3304  66.534  3.9282 67.160  3.9685 -0.6259003     5.583874  
1 1 1 5   10  5  o 105.043 4.4467 108.422 9.0883  128.763 15.111  96.895  11.376  112.370 6.7238 97.715  5.8208 14.65512       8.893328  
1 1 1 5   10  6  o 66.369  2.7850 43.239  3.6202  50.021  5.8823  39.105  4.5930  70.417  4.1767 62.321  3.6849 8.095623       5.569915  
1 1 1 5   10  7  o 105.394 4.4719 112.857 9.3815  120.292 14.119  106.980 12.554  108.415 6.5114 102.373 6.1313 6.041771       8.943771  
1 1 1 5   10  8  o 11.939  0.7204 1.4506  0.1690  1.6120  0.2275  1.2521  0.2524  12.693  0.8962 11.186  1.1281 1.507629       1.440732  
1 1 1 5   10  9  o 88.541  3.7390 78.906  6.5647  86.245  10.109  73.555  8.6326  92.001  5.4939 85.080  5.0732 6.921547       7.478041  
1 1 1 5   10  10 o 31.865  1.1891 10.260  0.7383  10.562  0.9510  9.8024  1.1715  32.469  1.4645 31.260  1.8737 1.208063       2.378101  
1 1 1 5   10  11 o 18.226  0.8939 0.0000  0.0000  ?       ?       3.3246  0.3258  ?       ?      18.226  0.8939 ?              ?         
1 1 1 5   10  12 o 52.237  1.5692 27.479  1.6388  26.724  2.2800  28.286  2.3571  51.496  2.2137 52.978  2.2246 -1.481720      3.138357  
1 1 1 5   10  13 f 7.5332  1.0600 0.0000  0.0000  ?       ?       0.5688  0.1597  ?       ?      7.5332  1.0600 ?              ?         
1 1 1 5   10  15 o 16.208  0.6270 2.5839  0.1997  2.8995  0.3200  2.3828  0.2555  17.000  0.9412 15.417  0.8285 1.583545       1.253952  
1 1 1 5   10  16 o 16.393  0.6385 2.6976  0.2088  2.4409  0.2916  2.9676  0.2990  15.591  0.9351 17.195  0.8696 -1.604816      1.276959  
1 1 1 5   10  17 o 21.081  0.7361 4.4140  0.3034  4.7579  0.4905  4.2006  0.3862  21.725  1.1288 20.437  0.9450 1.287260       1.472111  
1 1 1 5   10  18 o 16.943  0.6519 2.8462  0.2191  2.4214  0.2914  3.3982  0.3322  15.509  0.9396 18.377  0.9038 -2.868518      1.303710  
1 1 1 5   10  19 o 18.865  1.0455 3.5951  0.3945  3.5951  0.3945  ?       ?       18.865  1.0455 ?       ?      ?              ?         
1 1 1 5   10  20 o 14.747  0.7795 2.2369  0.2244  2.3681  0.2928  2.0500  0.3493  15.304  0.9564 14.189  1.2310 1.115425       1.558905  
1 1 1 5   10  21 o 13.484  1.2014 0.0000  0.0000  ?       ?       1.8604  0.3240  ?       ?      13.484  1.2014 ?              ?         
1 1 1 5   10  22 o 21.746  1.3385 5.1951  0.5569  4.6309  0.8963  5.5499  0.7108  20.508  2.1853 22.984  1.5463 -2.475763      2.677061  
1 1 1 5   10  23 o 6.6546  1.8028 0.3147  0.2318  0.8487  0.6883  0.2463  0.2462  8.2505  3.0908 5.0587  1.8568 3.191724       3.605665  
1 1 1 5   10  24 o 9.8770  3.1521 1.3619  0.7013  1.3619  0.7013  ?       ?       9.8770  3.1521 ?       ?      ?              ?         
1 1 1 5   10  25 o 11.332  3.1594 1.8379  0.7426  1.8379  0.7426  ?       ?       11.332  3.1594 ?       ?      ?              ?         
1 1 1 5   10  26 o 5.2063  2.4587 -0.2589 0.6807  -0.2589 0.6807  ?       ?       5.2063  2.4587 ?       ?      ?              ?         
1 1 1 5   10  27 o 9.3139  1.6678 1.1808  0.2643  1.0795  0.6616  1.2001  0.2882  8.1791  3.0371 10.449  1.3793 -2.269444      3.335635  
1 1 1 5   11  0  o 65.323  1.9239 42.734  2.5117  43.778  3.6378  41.783  3.4720  66.083  2.7525 64.563  2.6889 1.519753       3.847849  
1 1 1 5   11  1  o 98.518  2.9216 97.606  5.7552  95.780  8.0260  99.538  8.2569  97.573  4.1128 99.463  4.1507 -1.890022      5.843287  
1 1 1 5   11  2  o 65.067  1.9315 42.315  2.5059  44.200  3.7215  40.752  3.3894  66.384  2.8030 63.751  2.6583 2.632664       3.863074  
1 1 1 5   11  3  o 109.858 3.2637 120.802 7.1234  130.071 10.849  113.776 9.4447  113.497 4.7792 106.219 4.4458 7.277992       6.527328  
1 1 1 5   11  4  o 116.883 3.4773 138.170 8.1262  140.011 11.665  136.434 11.327  117.628 4.9585 116.138 4.8764 1.489571       6.954583  
1 1 1 5   11  5  o 15.683  0.7932 0.0000  0.0000  ?       ?       2.4604  0.2488  ?       ?      15.683  0.7932 ?              ?         
1 1 1 5   11  6  o 58.826  1.7395 34.727  2.0466  34.686  2.8931  34.768  2.8954  58.791  2.4605 58.861  2.4596 -0.6995010E-01 3.479037  
1 1 1 5   11  7  o 181.973 5.5281 342.870 20.116  346.242 28.746  339.634 28.161  182.815 7.8619 181.132 7.7737 1.682770       11.05623  
1 1 1 5   11  8  o 34.519  1.0617 11.928  0.7316  12.042  1.0705  11.827  1.0020  34.674  1.5437 34.365  1.4579 0.3086014      2.123346  
1 1 1 5   11  9  o 25.668  0.8202 6.5986  0.4203  6.5617  0.6122  6.6314  0.5780  25.599  1.1958 25.737  1.1228 -0.1376514     1.640345  
1 1 1 5   11  11 o 95.412  2.8805 93.445  5.4937  95.170  7.9262  91.849  7.6214  96.231  4.1183 94.592  4.0286 1.639008       5.761055  
1 1 1 5   11  12 o 47.517  1.4304 22.764  1.3591  22.259  1.9000  23.293  1.9449  46.978  2.0223 48.056  2.0236 -1.078381      2.860824  
1 1 1 5   11  14 o 19.680  0.8415 3.8225  0.3153  3.6722  0.3868  4.1203  0.5444  19.127  1.0111 20.232  1.3455 -1.104208      1.683038  
1 1 1 5   11  15 o 5.4064  0.8665 0.3921  0.1114  0.5677  0.1277  -0.1688 0.2282  7.5219  0.8488 3.2909  1.5109 4.230999       1.733031  
1 1 1 5   11  16 o 29.127  1.4545 8.5484  0.8117  9.2619  1.3820  8.1727  1.0028  29.941  2.3079 28.313  1.7710 1.628180       2.909075  
1 1 1 5   11  17 o 4.3517  1.5509 0.0000  0.0000  ?       ?       0.1658  0.1707  ?       ?      4.3517  1.5509 ?              ?         
1 1 1 5   11  18 f 8.1803  1.7753 0.3245  0.1670  1.4224  0.7535  0.2678  0.1713  11.259  3.1966 5.1014  1.5456 6.157635       3.550656  
1 1 1 5   11  19 o 2.1179  1.0041 -0.1387 0.1145  -0.1387 0.1145  ?       ?       2.1179  1.0041 ?       ?      ?              ?         
1 1 1 5   11  20 o 2.2841  1.1134 0.0000  0.0000  ?       ?       -0.2934 0.1648  ?       ?      2.2841  1.1134 ?              ?         
1 1 1 5   11  21 o 4.2155  1.2849 0.1845  0.1181  0.1845  0.1181  ?       ?       4.2155  1.2849 ?       ?      ?              ?         
1 1 1 5   11  23 f 2.7256  1.2818 0.0000  0.0000  ?       ?       -0.1786 0.1813  ?       ?      2.7256  1.2818 ?              ?         
1 1 1 5   11  24 o 8.1664  0.7789 0.7022  0.1259  0.7578  0.1709  0.6363  0.1860  8.5531  0.9993 7.7798  1.1951 0.7733731      1.557898  
1 1 1 5   11  25 o 13.061  0.9869 1.7752  0.2578  1.7752  0.2578  ?       ?       13.061  0.9869 ?       ?      ?              ?         
1 1 1 5   11  26 o 3.9697  1.0415 0.1287  0.1303  0.2617  0.1532  -0.2196 0.2480  4.8020  1.4631 3.1374  1.4828 1.664645       2.083061  
1 1 1 5   12  0  o 86.420  2.5479 75.074  4.4036  75.545  6.2666  74.615  6.1895  86.686  3.6145 86.154  3.5921 0.5326080      5.095875  
1 1 1 5   12  1  o 84.926  2.5152 72.526  4.2719  73.056  6.0820  72.011  6.0014  85.230  3.5680 84.622  3.5460 0.6083832      5.030412  
1 1 1 5   12  2  o 136.066 4.0560 187.837 11.024  193.787 16.080  182.561 15.143  138.063 5.8233 134.069 5.6474 3.993515       8.111931  
1 1 1 5   12  3  o 111.640 3.3295 125.921 7.4248  129.391 10.825  122.838 10.203  113.069 4.7871 110.211 4.6287 2.857788       6.658929  
1 1 1 5   12  4  o 44.547  1.5999 20.206  1.3856  21.356  1.7925  18.500  2.1840  46.163  1.9415 42.932  2.5435 3.230572       3.199805  
1 1 1 5   12  5  o 104.435 3.1040 110.280 6.4816  108.688 9.0396  111.965 9.2985  103.667 4.3599 105.202 4.4194 -1.534988      6.208014  
1 1 1 5   12  6  o 108.155 3.2256 117.434 6.9305  126.870 10.563  110.301 9.1837  111.891 4.7202 104.420 4.3975 7.470543       6.451185  
1 1 1 5   12  7  o 54.429  1.9813 29.888  2.0451  30.055  2.5241  29.569  3.4893  54.706  2.3070 54.152  3.2218 0.5536308      3.962612  
1 1 1 5   12  8  o 91.737  3.3972 85.900  5.8679  85.528  7.1775  86.649  10.190  91.786  3.9099 91.688  5.5567 0.9834290E-01  6.794453  
1 1 1 5   12  9  o 40.890  1.7922 16.802  1.4635  15.757  2.0097  17.983  2.1356  39.539  2.5414 42.242  2.5278 -2.703300      3.584491  
1 1 1 5   12  10 o 86.657  3.7866 78.711  6.5569  76.499  9.0441  81.163  9.5201  85.422  5.2938 87.893  5.4157 -2.470566      7.573244  
1 1 1 5   12  11 o 32.731  2.2615 10.835  1.4805  10.835  1.4805  ?       ?       32.731  2.2615 ?       ?      ?              ?         
1 1 1 5   12  12 o 20.061  2.2964 4.0856  0.9213  4.0856  0.9213  ?       ?       20.061  2.2964 ?       ?      ?              ?         
1 1 1 5   12  13 o 12.568  0.5696 1.5019  0.1393  1.2265  0.1745  1.9856  0.2313  11.062  0.7889 14.074  0.8219 -3.011428      1.139275  
1 1 1 5   12  14 o 16.806  0.6652 2.7341  0.2161  3.2301  0.3659  2.4686  0.2677  17.928  1.0205 15.684  0.8535 2.243437       1.330406  
1 1 1 5   12  15 o 16.255  0.6481 2.6521  0.2091  2.6872  0.3166  2.6251  0.2785  16.345  0.9685 16.165  0.8614 0.1803017      1.296157  
1 1 1 5   12  16 o 12.219  0.8508 0.0000  0.0000  ?       ?       1.5008  0.2079  ?       ?      12.219  0.8508 ?              ?         
1 1 1 5   12  17 o 6.8522  0.7866 0.4845  0.1005  0.4913  0.1257  0.4725  0.1672  6.9854  0.8997 6.7191  1.2905 0.2662630      1.573200  
1 1 1 5   12  18 o 17.540  0.9504 3.1063  0.3334  3.1063  0.3334  ?       ?       17.540  0.9504 ?       ?      ?              ?         
1 1 1 5   12  19 f 4.1439  1.7634 0.0000  0.0000  ?       ?       0.0203  0.2563  ?       ?      4.1439  1.7634 ?              ?         
1 1 1 5   12  20 o 9.4674  1.0410 0.0000  0.0000  ?       ?       0.9129  0.1971  ?       ?      9.4674  1.0410 ?              ?         
1 1 1 5   12  21 o 13.515  0.6370 1.8501  0.1715  2.0567  0.2566  1.6834  0.2305  14.190  0.9042 12.839  0.8975 1.350191       1.273967  
1 1 1 5   12  22 o 13.050  0.6514 1.6941  0.1674  1.3753  0.2177  2.1556  0.2620  11.584  0.9397 14.517  0.9023 -2.932519      1.302722  
1 1 1 5   12  23 f 2.8435  1.3222 0.0000  0.0000  ?       ?       -0.1391 0.1817  ?       ?      2.8435  1.3222 ?              ?         
1 1 1 5   12  24 o 18.004  0.9520 0.0000  0.0000  ?       ?       3.3556  0.3428  ?       ?      18.004  0.9520 ?              ?         
1 1 1 5   12  25 o 3.5919  1.0778 0.0398  0.1349  0.1175  0.1568  -0.1811 0.2644  3.7854  1.4600 3.3983  1.5858 0.3870983      2.155527  
1 1 1 5   12  26 o 4.1056  1.1661 0.0657  0.1292  -0.0084 0.1474  0.3107  0.2681  2.9670  1.3005 5.2442  1.9359 -2.277104      2.332208  
1 1 1 5   13  0  o 142.425 6.1384 210.773 17.485  210.652 24.712  210.894 24.744  142.386 8.6778 142.464 8.6844 -0.7769775E-01 12.27687  
1 1 1 5   13  1  o 72.007  3.0101 0.0000  0.0000  ?       ?       52.105  4.3350  ?       ?      72.007  3.0101 ?              ?         
1 1 1 5   13  2  o 77.092  2.7950 60.298  4.0924  58.903  6.9359  61.043  5.0687  76.293  4.5456 77.892  3.2537 -1.598183      5.590054  
1 1 1 5   13  3  o 158.523 4.7955 257.768 15.181  265.710 22.203  250.796 20.804  160.734 6.9068 156.313 6.6547 4.420746       9.591033  
1 1 1 5   13  4  f 140.124 5.9366 200.404 16.637  200.404 16.637  ?       ?       140.124 5.9366 ?       ?      ?              ?         
1 1 1 5   13  5  o 43.182  1.2994 18.398  1.1103  16.784  1.4474  20.705  1.7306  40.922  1.7685 45.442  1.9042 -4.520462      2.598709  
1 1 1 5   13  6  o 100.927 3.0142 103.386 6.0761  106.884 8.8756  100.300 8.3355  102.505 4.3294 99.349  4.1950 3.155907       6.028423  
1 1 1 5   13  7  o 101.671 3.0484 105.431 6.1974  106.471 8.8669  104.438 8.6656  102.147 4.3403 101.194 4.2817 0.9528046      6.096773  
1 1 1 5   13  8  o 41.180  1.7353 0.0000  0.0000  ?       ?       17.030  1.4292  ?       ?      41.180  1.7353 ?              ?         
1 1 1 5   13  9  o 32.889  1.0192 10.682  0.6604  11.857  1.0466  9.9045  0.8513  34.360  1.5230 31.419  1.3548 2.941830       2.038384  
1 1 1 5   13  10 o 44.510  1.8761 0.0000  0.0000  ?       ?       19.980  1.6701  ?       ?      44.510  1.8761 ?              ?         
1 1 1 5   13  11 o 25.013  0.8178 6.2404  0.4050  6.5619  0.6250  6.0078  0.5317  25.559  1.2227 24.468  1.0865 1.091513       1.635681  
1 1 1 5   13  12 o 20.214  0.7172 4.0199  0.2827  4.4628  0.4631  3.7567  0.3569  21.077  1.0986 19.351  0.9223 1.726002       1.434369  
1 1 1 5   13  13 o 12.523  0.8467 1.5736  0.2121  1.5736  0.2121  ?       ?       12.523  0.8467 ?       ?      ?              ?         
1 1 1 5   13  14 o 30.439  0.9760 9.3479  0.5900  9.6134  0.8936  9.1428  0.7856  30.802  1.4506 30.076  1.3061 0.7262020      1.951944  
1 1 1 5   13  15 o 21.291  1.1292 4.5744  0.4808  4.5744  0.4808  ?       ?       21.291  1.1292 ?       ?      ?              ?         
1 1 1 5   13  16 o 12.556  0.8955 0.0000  0.0000  ?       ?       1.5870  0.2249  ?       ?      12.556  0.8955 ?              ?         
1 1 1 5   13  17 o 9.6475  0.8458 0.9378  0.1632  0.9378  0.1632  ?       ?       9.6475  0.8458 ?       ?      ?              ?         
1 1 1 5   13  19 o 19.466  0.7548 3.7105  0.2816  4.3860  0.4869  3.3711  0.3452  20.707  1.1757 18.225  0.9469 2.481291       1.509589  
1 1 1 5   13  20 o 20.124  0.7753 4.0602  0.3012  4.6128  0.5083  3.7613  0.3739  21.088  1.2052 19.161  0.9756 1.926464       1.550616  
1 1 1 5   13  21 o 6.8050  1.0805 0.4776  0.1471  0.4776  0.1471  ?       ?       6.8050  1.0805 ?       ?      ?              ?         
1 1 1 5   13  22 o 6.4688  1.2158 0.4515  0.1515  0.4515  0.1515  ?       ?       6.4688  1.2158 ?       ?      ?              ?         
1 1 1 5   13  23 o 4.3914  0.9536 0.1351  0.1410  0.4198  0.1666  -0.5848 0.2649  6.1484  1.3877 2.6343  1.3084 3.514078       1.907256  
1 1 1 5   13  24 o 6.6037  1.0975 0.5842  0.1560  0.7721  0.1867  0.1498  0.2838  8.5716  1.0890 4.6358  1.9057 3.935720       2.194899  
1 1 1 5   13  25 o 5.5148  1.2116 0.3641  0.1400  0.3865  0.1605  0.2928  0.2862  5.8232  1.3942 5.2064  1.9820 0.6167288      2.423297  
1 1 1 5   14  0  f 58.082  1.7417 33.836  2.0208  34.289  2.9389  33.430  2.7831  58.446  2.5142 57.718  2.4110 0.7276726      3.483366  
1 1 1 5   14  1  o 86.490  3.1558 75.294  5.1066  76.749  9.0118  74.606  6.1977  86.929  5.1834 86.050  3.6012 0.8786697      6.311639  
1 1 1 5   14  2  o 24.378  0.7784 5.7906  0.3708  6.6694  0.6066  5.2663  0.4686  25.814  1.1750 22.941  1.0213 2.873064       1.556809  
1 1 1 5   14  3  o 86.549  2.5684 75.554  4.4417  77.643  6.4524  73.672  6.1234  87.674  3.6798 85.424  3.5841 2.249825       5.136792  
1 1 1 5   14  4  o 43.603  1.3125 19.058  1.1442  18.506  1.5936  19.644  1.6438  42.952  1.8551 44.253  1.8573 -1.300682      2.625048  
1 1 1 5   14  5  o 74.680  2.2271 56.348  3.3263  56.270  4.7145  56.425  4.6937  74.626  3.1587 74.733  3.1403 -0.1070251     4.454136  
1 1 1 5   14  6  o 100.706 3.0377 103.674 6.1150  101.225 8.4806  106.325 8.8254  99.486  4.2622 101.926 4.3293 -2.439293      6.075308  
1 1 1 5   14  7  o 83.343  2.5200 70.635  4.1878  67.102  5.6608  74.906  6.2241  81.087  3.4906 85.599  3.6356 -4.512390      5.040036  
1 1 1 5   14  9  o 26.123  0.8497 6.8532  0.4435  6.4959  0.6256  7.2144  0.6289  25.436  1.2297 26.810  1.1729 -1.374683      1.699361  
1 1 1 5   14  10 o 22.868  0.7907 5.0801  0.3469  5.8450  0.5962  4.6884  0.4266  24.117  1.2360 21.619  0.9867 2.498333       1.581494  
1 1 1 5   14  11 o 26.160  0.8744 6.8361  0.4494  7.1506  0.7120  6.6278  0.5794  26.643  1.3361 25.678  1.1283 0.9655800      1.748762  
1 1 1 5   14  12 o 40.663  1.2511 16.788  1.0168  16.716  1.4625  16.855  1.4147  40.567  1.8026 40.759  1.7354 -0.1913643     2.502188  
1 1 1 5   14  13 o 21.166  0.7624 4.5209  0.3193  4.4629  0.4869  4.5647  0.4229  21.035  1.1573 21.297  0.9928 -0.2625561     1.524765  
1 1 1 5   14  15 o 5.0096  1.5025 0.0000  0.0000  ?       ?       0.2586  0.1624  ?       ?      5.0096  1.5025 ?              ?         
1 1 1 5   14  16 o 10.731  1.5665 2.0306  0.2491  -0.4579 0.9012  2.2365  0.2592  6.5661  3.0097 14.895  0.8702 -8.328780      3.133012  
1 1 1 5   14  17 f 2.6161  0.8797 -0.1296 0.1012  -0.0947 0.1129  -0.2728 0.2286  2.2600  1.0474 2.9722  1.4136 -0.7122099     1.759343  
1 1 1 5   14  18 o 33.789  2.1513 12.287  1.4538  12.287  1.4538  ?       ?       33.789  2.1513 ?       ?      ?              ?         
1 1 1 5   14  19 f 9.4376  0.8501 0.9128  0.1484  0.8955  0.1781  0.9520  0.2682  9.3558  0.9520 9.5194  1.4086 -0.1635780     1.700120  
1 1 1 5   14  20 o 12.726  0.6678 1.6596  0.1693  1.8452  0.2417  1.4807  0.2373  13.439  0.8992 12.013  0.9877 1.426501       1.335695  
1 1 1 5   14  21 o 5.8780  1.5891 0.0000  0.0000  ?       ?       0.3877  0.1913  ?       ?      5.8780  1.5891 ?              ?         
1 1 1 5   14  22 o 10.743  1.0071 1.1986  0.2164  1.1986  0.2164  ?       ?       10.743  1.0071 ?       ?      ?              ?         
1 1 1 5   14  23 o 14.128  0.7378 1.9047  0.1978  2.7945  0.3549  1.5041  0.2382  16.267  1.0910 11.988  0.9934 4.278196       1.475521  
1 1 1 5   14  24 o 12.130  0.7632 1.5332  0.1825  1.9432  0.2767  1.2175  0.2428  13.578  1.0187 10.681  1.1366 2.897389       1.526313  
1 1 1 5   15  0  o 46.163  1.3727 21.366  1.2672  21.507  1.8078  21.230  1.7768  46.313  1.9518 46.014  1.9307 0.2984886      2.745331  
1 1 1 5   15  1  o 89.328  2.6562 80.727  4.7450  81.260  6.7702  80.212  6.6521  89.612  3.7775 89.044  3.7353 0.5685577      5.312439  
1 1 1 5   15  2  o 51.458  1.5281 26.529  1.5693  27.573  2.3121  25.638  2.1368  52.389  2.2067 50.527  2.1145 1.862431       3.056220  
1 1 1 5   15  3  o 22.435  0.7591 4.9458  0.3346  5.5253  0.5359  4.5756  0.4283  23.490  1.1407 21.379  1.0017 2.110338       1.518100  
1 1 1 5   15  4  o 59.933  1.7869 36.202  2.1418  35.885  3.0173  36.523  3.0408  59.669  2.5284 60.197  2.5257 -0.5283699     3.573749  
1 1 1 5   15  5  o 69.011  2.9089 0.0000  0.0000  ?       ?       48.276  4.0149  ?       ?      69.011  2.9089 ?              ?         
1 1 1 5   15  6  o 78.357  2.3570 62.689  3.6932  63.208  5.2782  62.192  5.1695  78.664  3.3549 78.051  3.3116 0.6135025      4.714029  
1 1 1 5   15  7  o 42.577  1.8063 0.0000  0.0000  ?       ?       18.271  1.5381  ?       ?      42.577  1.8063 ?              ?         
1 1 1 5   15  8  o 33.879  1.0520 11.544  0.7124  11.055  0.9944  12.059  1.0212  33.141  1.5002 34.617  1.4751 -1.475540      2.103931  
1 1 1 5   15  9  o 20.756  0.7185 4.1979  0.2901  4.8587  0.4814  3.8209  0.3636  21.995  1.0942 19.517  0.9315 2.478525       1.437043  
1 1 1 5   15  10 o 19.440  0.9375 0.0000  0.0000  ?       ?       3.7942  0.3645  ?       ?      19.440  0.9375 ?              ?         
1 1 1 5   15  11 o 18.795  0.7835 3.0702  0.2540  4.5704  0.5527  2.6685  0.2860  21.286  1.2983 16.303  0.8773 4.983295       1.566917  
1 1 1 5   15  12 o 9.2147  0.8420 0.9449  0.1373  1.1715  0.1777  0.6095  0.2162  10.799  0.8229 7.6300  1.4693 3.169364       1.684070  
1 1 1 5   15  13 o 31.246  1.3580 10.009  0.8466  10.569  1.2513  9.5362  1.1497  32.034  1.9531 30.458  1.8873 1.575871       2.716004  
1 1 1 5   15  14 o 10.234  0.8686 1.1707  0.1569  1.4556  0.2030  0.7489  0.2470  12.026  0.8441 8.4427  1.5183 3.583267       1.737172  
1 1 1 5   15  15 o 21.813  1.0272 0.0000  0.0000  ?       ?       4.8137  0.4481  ?       ?      21.813  1.0272 ?              ?         
1 1 1 5   15  16 f 18.954  0.7284 3.3197  0.2561  4.5697  0.4846  2.8356  0.3016  21.170  1.1447 16.737  0.9010 4.432133       1.456734  
1 1 1 5   15  17 o 14.304  0.6514 2.0537  0.1854  2.3383  0.2784  1.8269  0.2485  15.186  0.9166 13.421  0.9260 1.764975       1.302884  
1 1 1 5   15  18 o 10.124  1.0448 0.0000  0.0000  ?       ?       1.0534  0.2116  ?       ?      10.124  1.0448 ?              ?         
1 1 1 5   15  20 o 26.799  0.9588 7.1292  0.4810  9.0927  0.8836  6.3024  0.5734  29.049  1.5210 24.549  1.1679 4.499132       1.917673  
1 1 1 5   15  21 o 9.1641  1.0464 0.7953  0.1711  0.6727  0.1960  1.1876  0.3507  7.9774  1.2287 10.351  1.6941 -2.373446      2.092782  
1 1 1 5   15  22 o 12.843  1.5005 0.0000  0.0000  ?       ?       1.8282  0.3854  ?       ?      12.843  1.5005 ?              ?         
1 1 1 5   15  23 o 9.8655  1.9347 0.8225  0.2270  2.5156  0.9060  0.7091  0.2344  11.890  3.5454 7.8409  1.5502 4.049115       3.869497  
1 1 1 5   16  0  o 44.088  1.8556 0.0000  0.0000  ?       ?       19.507  1.6362  ?       ?      44.088  1.8556 ?              ?         
1 1 1 5   16  1  o 41.860  1.2531 17.587  1.0491  17.491  1.4874  17.681  1.4800  41.746  1.7814 41.974  1.7629 -0.2276421     2.506283  
1 1 1 5   16  2  o 22.740  1.0215 0.0000  0.0000  ?       ?       5.1784  0.4646  ?       ?      22.740  1.0215 ?              ?         
1 1 1 5   16  3  f 49.835  1.8523 24.770  1.7240  24.158  2.0814  26.108  3.0771  48.965  2.1254 50.705  3.0343 -1.740211      3.704598  
1 1 1 5   16  4  o 11.733  0.6880 1.3012  0.1516  1.1698  0.1814  1.6055  0.2761  10.809  0.8390 12.656  1.0907 -1.847828      1.376032  
1 1 1 5   16  5  o 22.970  1.0018 5.3020  0.4600  5.3353  0.6413  5.2667  0.6601  23.046  1.3914 22.893  1.4417 0.1524048      2.003610  
1 1 1 5   16  6  o 46.413  1.9766 21.895  1.8272  23.292  2.7390  20.775  2.4526  47.712  2.8704 45.113  2.7183 2.599117       3.953266  
1 1 1 5   16  7  f 13.329  0.7372 1.8021  0.1941  1.9484  0.2623  1.6249  0.2887  13.938  0.9409 12.720  1.1350 1.218122       1.474301  
1 1 1 5   16  8  o 18.459  0.9171 0.0000  0.0000  ?       ?       3.4191  0.3386  ?       ?      18.459  0.9171 ?              ?         
1 1 1 5   16  9  o 17.861  0.8999 0.0000  0.0000  ?       ?       3.2025  0.3214  ?       ?      17.861  0.8999 ?              ?         
1 1 1 5   16  10 o 43.658  1.8697 0.0000  0.0000  ?       ?       19.460  1.6326  ?       ?      43.658  1.8697 ?              ?         
1 1 1 5   16  11 o 19.655  0.7167 3.8415  0.2772  4.1513  0.4397  3.6371  0.3570  20.295  1.0832 19.015  0.9388 1.280052       1.433412  
1 1 1 5   16  12 o 23.250  0.7946 5.3688  0.3620  5.9059  0.5836  5.0330  0.4615  24.161  1.2077 22.339  1.0330 1.822325       1.589193  
1 1 1 5   16  13 o 11.416  0.9195 0.0000  0.0000  ?       ?       1.3139  0.2099  ?       ?      11.416  0.9195 ?              ?         
1 1 1 5   16  14 o 8.3809  1.1042 0.0000  0.0000  ?       ?       0.7125  0.1851  ?       ?      8.3809  1.1042 ?              ?         
1 1 1 5   16  15 o 8.3582  0.7622 0.7095  0.1242  0.7036  0.1585  0.7189  0.1998  8.3295  0.9516 8.3869  1.1910 -0.5735207E-01 1.524439  
1 1 1 5   16  16 o 18.173  0.9013 3.3449  0.3232  4.2168  0.4869  2.6584  0.4320  20.287  1.2000 16.059  1.3452 4.228687       1.802649  
1 1 1 5   16  17 o 8.2755  3.3588 0.7481  0.8705  0.7481  0.8705  ?       ?       8.2755  3.3588 ?       ?      ?              ?         
1 1 1 5   16  18 o 12.559  1.7452 2.0052  0.2549  1.6418  0.8062  2.0456  0.2687  10.985  3.3585 14.133  0.9507 -3.147698      3.490444  
1 1 1 5   16  19 o 29.365  1.4575 9.2368  0.8560  9.2368  0.8560  ?       ?       29.365  1.4575 ?       ?      ?              ?         
1 1 1 5   16  20 o 3.1950  1.4538 0.0000  0.0000  ?       ?       -0.0932 0.2044  ?       ?      3.1950  1.4538 ?              ?         
1 1 1 5   17  0  o 43.657  1.8350 0.0000  0.0000  ?       ?       19.166  1.6022  ?       ?      43.657  1.8350 ?              ?         
1 1 1 5   17  1  o 31.769  1.3653 0.0000  0.0000  ?       ?       10.127  0.8675  ?       ?      31.769  1.3653 ?              ?         
1 1 1 5   17  2  o 38.515  1.6270 0.0000  0.0000  ?       ?       14.915  1.2533  ?       ?      38.515  1.6270 ?              ?         
1 1 1 5   17  3  o 22.201  1.4529 0.0000  0.0000  ?       ?       4.9545  0.6451  ?       ?      22.201  1.4529 ?              ?         
1 1 1 5   17  4  o 17.048  0.8787 0.0000  0.0000  ?       ?       2.9127  0.2996  ?       ?      17.048  0.8787 ?              ?         
1 1 1 5   17  5  o 80.819  3.4896 0.0000  0.0000  ?       ?       67.907  5.6405  ?       ?      80.819  3.4896 ?              ?         
1 1 1 5   17  6  o 20.983  0.7243 4.3003  0.2994  3.7364  0.3850  5.1628  0.4762  19.293  0.9978 22.673  1.0501 -3.380630      1.448581  
1 1 1 5   17  7  o 3.0393  0.9049 0.0054  0.0957  0.0650  0.1166  -0.1180 0.1678  3.2297  1.2561 2.8489  1.3028 0.3808374      1.809736  
1 1 1 5   17  8  o 28.682  1.2501 0.0000  0.0000  ?       ?       8.2936  0.7171  ?       ?      28.682  1.2501 ?              ?         
1 1 1 5   17  9  o 14.849  0.8682 0.0000  0.0000  ?       ?       2.2158  0.2578  ?       ?      14.849  0.8682 ?              ?         
1 1 1 5   17  10 o 6.9781  0.8389 0.5624  0.1234  1.1120  0.1739  0.0051  0.1751  10.519  0.8266 3.4374  1.4600 7.081317       1.677772  
1 1 1 5   17  11 o 42.093  2.6479 0.0000  0.0000  ?       ?       18.717  2.2291  ?       ?      42.093  2.6479 ?              ?         
1 1 1 5   17  12 o 17.147  1.7132 3.5241  0.4750  2.3671  0.8762  4.0057  0.5653  14.477  3.1154 19.817  1.4263 -5.340267      3.426384  
1 1 1 5   17  13 o 10.218  3.5307 1.1844  0.8786  1.1844  0.8786  ?       ?       10.218  3.5307 ?       ?      ?              ?         
1 1 1 5   17  14 o 8.3128  0.9386 0.7008  0.1560  0.7008  0.1560  ?       ?       8.3128  0.9386 ?       ?      ?              ?         
1 1 1 5   17  15 o 11.636  0.8986 1.3740  0.2091  1.3740  0.2091  ?       ?       11.636  0.8986 ?       ?      ?              ?         
1 1 1 5   17  16 o 18.667  0.9740 0.0000  0.0000  ?       ?       3.5718  0.3636  ?       ?      18.667  0.9740 ?              ?         
1 1 1 5   17  17 o 8.6513  1.0498 0.7707  0.1816  0.7707  0.1816  ?       ?       8.6513  1.0498 ?       ?      ?              ?         
1 1 1 5   17  18 o 10.426  1.1413 0.0000  0.0000  ?       ?       1.1345  0.2380  ?       ?      10.426  1.1413 ?              ?         
1 1 1 5   17  19 o 10.889  1.1152 0.0000  0.0000  ?       ?       1.2415  0.2429  ?       ?      10.889  1.1152 ?              ?         
1 1 1 5   17  20 o 20.434  1.0840 0.0000  0.0000  ?       ?       4.4107  0.4430  ?       ?      20.434  1.0840 ?              ?         
1 1 1 5   18  0  o 32.896  1.2512 9.7032  0.6826  13.151  1.5514  8.8757  0.7601  36.059  2.1512 29.732  1.2783 6.327032       2.502370  
1 1 1 5   18  1  o 42.233  1.2800 17.998  1.0811  17.809  1.5337  18.185  1.5242  42.009  1.8255 42.457  1.7949 -0.4477234     2.560098  
1 1 1 5   18  2  o 19.913  0.7127 3.6005  0.2605  4.9595  0.5036  3.1039  0.3044  22.227  1.1329 17.598  0.8650 4.629091       1.425325  
1 1 1 5   18  3  o 22.547  0.7672 4.9534  0.3365  5.7442  0.5584  4.5025  0.4217  23.911  1.1677 21.183  0.9953 2.728161       1.534302  
1 1 1 5   18  4  o 26.367  1.3320 7.1066  0.6948  6.5858  1.0383  7.5289  0.9351  25.453  2.0397 27.280  1.7138 -1.826843      2.664095  
1 1 1 5   18  5  o 8.0801  1.4804 0.8465  0.2933  -0.7570 0.7222  1.1634  0.3210  5.4304  2.5551 10.730  1.4959 -5.299332      2.960816  
1 1 1 5   18  6  o 21.507  1.4531 4.9757  0.5907  3.4893  0.8931  6.1316  0.7876  18.409  2.4257 24.604  1.6005 -6.194670      2.906154  
1 1 1 5   18  7  o 9.5865  3.3174 0.9197  0.7759  0.9197  0.7759  ?       ?       9.5865  3.3174 ?       ?      ?              ?         
1 1 1 5   18  8  o 15.274  0.6354 2.3439  0.1939  2.3845  0.2819  2.3075  0.2671  15.398  0.9153 15.151  0.8816 0.2477055      1.270857  
1 1 1 5   18  9  f 13.365  0.6328 1.7568  0.1672  1.5064  0.2180  2.1148  0.2606  12.235  0.8908 14.496  0.8991 -2.260652      1.265624  
1 1 1 5   18  10 o 28.773  1.2691 0.0000  0.0000  ?       ?       8.4034  0.7303  ?       ?      28.773  1.2691 ?              ?         
1 1 1 5   18  11 o 15.140  0.6531 2.3103  0.1972  2.3567  0.2909  2.2709  0.2683  15.276  0.9521 15.004  0.8941 0.2718191      1.306117  
1 1 1 5   18  12 o 13.335  0.8909 0.0000  0.0000  ?       ?       1.7982  0.2376  ?       ?      13.335  0.8909 ?              ?         
1 1 1 5   18  13 o 15.859  1.0084 2.5566  0.3198  2.5566  0.3198  ?       ?       15.859  1.0084 ?       ?      ?              ?         
1 1 1 5   18  14 o 10.615  1.0148 0.0000  0.0000  ?       ?       1.1512  0.2154  ?       ?      10.615  1.0148 ?              ?         
1 1 1 5   18  15 o 7.1988  0.9360 0.5415  0.1245  0.5185  0.1520  0.5886  0.2172  7.0857  1.0724 7.3118  1.5344 -0.2260985     1.871962  
1 1 1 5   18  16 o 16.665  1.0817 2.8702  0.3605  2.8702  0.3605  ?       ?       16.665  1.0817 ?       ?      ?              ?         
1 1 1 5   18  17 o 6.9531  0.9752 0.4333  0.1319  0.1994  0.1590  0.9486  0.2360  4.4105  1.5034 9.4958  1.2426 -5.085384      1.950489  
1 1 1 5   18  18 o 11.011  0.7543 1.2565  0.1654  1.1777  0.2216  1.3555  0.2485  10.635  1.0419 11.387  1.0911 -0.7524080     1.508641  
1 1 1 5   18  19 o 13.243  0.8206 1.7505  0.2081  2.6757  0.3404  1.1980  0.2630  15.927  1.0687 10.559  1.2456 5.367389       1.641241  
1 1 1 5   18  20 o 7.9023  1.1124 0.8881  0.1848  1.2997  0.2318  0.1700  0.3062  11.082  1.0458 4.7223  1.9638 6.360000       2.224853  
1 1 1 5   19  0  o 11.238  0.8107 1.2659  0.1822  1.2659  0.1822  ?       ?       11.238  0.8107 ?       ?      ?              ?         
1 1 1 5   19  1  f 35.852  1.5238 0.0000  0.0000  ?       ?       12.968  1.0926  ?       ?      35.852  1.5238 ?              ?         
1 1 1 5   19  2  o 12.802  0.8497 1.6440  0.2176  1.6440  0.2176  ?       ?       12.802  0.8497 ?       ?      ?              ?         
1 1 1 5   19  3  o 14.209  0.8425 0.0000  0.0000  ?       ?       2.0258  0.2394  ?       ?      14.209  0.8425 ?              ?         
1 1 1 5   19  4  o 21.373  0.9953 0.0000  0.0000  ?       ?       4.5917  0.4254  ?       ?      21.373  0.9953 ?              ?         
1 1 1 5   19  6  o 13.038  0.6105 1.7085  0.1591  1.7052  0.2281  1.7116  0.2221  13.025  0.8757 13.051  0.8508 -0.2639103E-01 1.221001  
1 1 1 5   19  7  o 11.400  0.6046 1.2140  0.1318  1.0097  0.1601  1.6431  0.2320  10.023  0.7987 12.776  0.9080 -2.753604      1.209270  
1 1 1 5   19  8  o 9.6148  1.0195 0.0000  0.0000  ?       ?       0.9327  0.1960  ?       ?      9.6148  1.0195 ?              ?         
1 1 1 5   19  9  o 28.643  1.2640 0.0000  0.0000  ?       ?       8.3344  0.7241  ?       ?      28.643  1.2640 ?              ?         
1 1 1 5   19  10 o 7.5507  1.3542 0.0000  0.0000  ?       ?       0.6001  0.1971  ?       ?      7.5507  1.3542 ?              ?         
1 1 1 5   19  11 o 7.7358  0.7789 0.5831  0.1172  0.5023  0.1462  0.7280  0.1958  7.0279  1.0402 8.4437  1.1595 -1.415768      1.557742  
1 1 1 5   19  12 o 16.366  0.7079 2.6051  0.2246  3.2129  0.3785  2.2748  0.2790  17.757  1.0659 14.974  0.9318 2.782905       1.415710  
1 1 1 5   19  13 o 22.650  1.0843 0.0000  0.0000  ?       ?       5.2800  0.4912  ?       ?      22.650  1.0843 ?              ?         
1 1 1 5   19  14 o 4.9834  2.4970 -2.3163 1.0795  -2.3163 1.0795  ?       ?       4.9834  2.4970 ?       ?      ?              ?         
1 1 1 5   19  15 o 3.7595  1.6249 0.0000  0.0000  ?       ?       0.0082  0.2239  ?       ?      3.7595  1.6249 ?              ?         
1 1 1 5   19  16 o 4.5109  1.5835 0.2053  0.1773  0.2053  0.1773  ?       ?       4.5109  1.5835 ?       ?      ?              ?         
1 1 1 5   19  17 o 9.9290  0.9313 0.9293  0.1676  0.7821  0.1938  1.3659  0.3337  8.6374  1.1218 11.221  1.4869 -2.583118      1.862648  
1 1 1 5   19  18 o 11.871  0.7545 1.4812  0.1787  1.6201  0.2558  1.3489  0.2497  12.435  1.0285 11.307  1.1043 1.127663       1.509061  
1 1 1 5   19  19 o 9.3525  0.9174 0.9755  0.1627  1.1773  0.2264  0.7600  0.2340  10.537  1.0743 8.1683  1.4874 2.368440       1.834833  
1 1 1 5   20  0  o 27.474  1.1920 0.0000  0.0000  ?       ?       7.5998  0.6550  ?       ?      27.474  1.1920 ?              ?         
1 1 1 5   20  1  o 23.382  1.0488 0.0000  0.0000  ?       ?       5.4972  0.4904  ?       ?      23.382  1.0488 ?              ?         
1 1 1 5   20  3  o 19.151  0.9175 0.0000  0.0000  ?       ?       3.6880  0.3514  ?       ?      19.151  0.9175 ?              ?         
1 1 1 5   20  4  o 13.416  0.8730 0.0000  0.0000  ?       ?       1.8093  0.2342  ?       ?      13.416  0.8730 ?              ?         
1 1 1 5   20  5  o 11.180  0.8541 1.2572  0.1910  1.2572  0.1910  ?       ?       11.180  0.8541 ?       ?      ?              ?         
1 1 1 5   20  6  o 7.1242  1.1859 0.0000  0.0000  ?       ?       0.5136  0.1690  ?       ?      7.1242  1.1859 ?              ?         
1 1 1 5   20  7  o 18.335  0.9235 0.0000  0.0000  ?       ?       3.3897  0.3386  ?       ?      18.335  0.9235 ?              ?         
1 1 1 5   20  8  o 7.4728  1.2081 0.0000  0.0000  ?       ?       0.5681  0.1806  ?       ?      7.4728  1.2081 ?              ?         
1 1 1 5   20  9  o 8.2697  0.7515 0.6987  0.1192  0.7080  0.1495  0.6825  0.1976  8.3655  0.8934 8.1739  1.2085 0.1916189      1.502928  
1 1 1 5   20  10 o 10.929  0.9007 1.2102  0.1969  1.2102  0.1969  ?       ?       10.929  0.9007 ?       ?      ?              ?         
1 1 1 5   20  11 o 32.707  1.5134 11.328  0.9678  13.385  1.5829  10.101  1.2231  34.831  2.2723 30.583  1.9996 4.248020       3.026866  
1 1 1 5   20  12 o 4.7620  1.0843 0.0281  0.1233  -0.1238 0.1397  0.5629  0.2621  2.4626  1.1504 7.0615  1.8383 -4.598965      2.168623  
1 1 1 5   20  13 o 4.8549  1.1258 0.2179  0.1219  0.1528  0.1487  0.3515  0.2129  4.0485  1.4472 5.6613  1.7250 -1.612708      2.251640  
1 1 1 5   20  16 o 14.152  0.7915 1.8938  0.2117  3.1092  0.3670  1.2880  0.2591  17.251  1.0638 11.053  1.1723 6.198505       1.583030  
1 1 1 5   20  17 f 5.5906  1.5485 0.3549  0.1790  0.3549  0.1790  ?       ?       5.5906  1.5485 ?       ?      ?              ?         
1 1 1 5   20  18 o 4.6086  1.9981 0.0000  0.0000  ?       ?       0.0947  0.3405  ?       ?      4.6086  1.9981 ?              ?         
1 1 1 5   21  0  o 18.167  0.8840 0.0000  0.0000  ?       ?       3.3175  0.3212  ?       ?      18.167  0.8840 ?              ?         
1 1 1 5   21  1  o 24.182  1.0835 0.0000  0.0000  ?       ?       5.8939  0.5240  ?       ?      24.182  1.0835 ?              ?         
1 1 1 5   21  2  o 8.6367  0.7621 0.6443  0.1111  0.2962  0.1332  1.4403  0.2015  5.3045  1.2707 11.969  0.8418 -6.664316      1.524194  
1 1 1 5   21  3  o 14.974  0.8401 0.0000  0.0000  ?       ?       2.2549  0.2516  ?       ?      14.974  0.8401 ?              ?         
1 1 1 5   21  5  o 12.817  0.7221 1.6250  0.1807  1.5111  0.2284  1.8153  0.2953  12.240  0.9330 13.393  1.1024 -1.152859      1.444192  
1 1 1 5   21  6  o 16.734  0.8142 2.8434  0.2704  2.8367  0.3610  2.8520  0.4083  16.727  1.0790 16.740  1.2196 -0.1342392E-01 1.628333  
1 1 1 5   21  7  o 14.331  0.7681 2.1032  0.2180  2.2179  0.2938  1.9629  0.3251  14.788  0.9935 13.874  1.1717 0.9137678      1.536211  
1 1 1 5   21  8  o 15.709  0.7062 2.4257  0.2172  2.9157  0.3542  2.1305  0.2749  16.926  1.0464 14.491  0.9486 2.434985       1.412362  
1 1 1 5   21  9  o 10.461  1.0161 0.0000  0.0000  ?       ?       1.1145  0.2126  ?       ?      10.461  1.0161 ?              ?         
1 1 1 5   21  10 o 31.808  1.1007 10.726  0.6937  10.819  1.0554  10.656  0.9205  31.803  1.6594 31.813  1.4467 -0.9660721E-02 2.201437  
1 1 1 5   21  11 o 13.211  0.9419 1.7908  0.2489  1.7908  0.2489  ?       ?       13.211  0.9419 ?       ?      ?              ?         
1 1 1 5   21  12 o 5.9114  1.7352 0.0000  0.0000  ?       ?       0.3907  0.2184  ?       ?      5.9114  1.7352 ?              ?         
1 1 1 5   21  13 o 6.1624  1.7016 0.3967  0.2327  -0.5521 0.9786  0.4536  0.2395  6.0285  2.8838 6.2964  1.8071 -0.2678566     3.403200  
1 1 1 5   21  14 o 15.240  2.0755 3.5721  0.5311  2.1412  1.0311  4.0888  0.6196  11.177  3.8281 19.303  1.6050 -8.126099      4.150959  
1 1 1 5   21  15 o 10.868  2.2027 1.0650  0.3661  3.3086  1.0682  0.7664  0.3897  14.028  3.7385 7.7074  2.3306 6.320552       4.405486  
1 1 1 5   21  16 f 7.0645  1.6411 0.0000  0.0000  ?       ?       0.5799  0.2276  ?       ?      7.0645  1.6411 ?              ?         
1 1 1 5   21  17 o 12.669  1.0460 1.6989  0.2650  1.6989  0.2650  ?       ?       12.669  1.0460 ?       ?      ?              ?         
1 1 1 5   22  0  o 27.769  0.8966 7.8156  0.4974  7.6592  0.7163  7.9613  0.6911  27.491  1.3029 28.048  1.2320 -0.5565071     1.793149  
1 1 1 5   22  1  o 22.936  0.8142 5.1709  0.3629  5.9522  0.6033  4.7278  0.4543  24.233  1.2448 21.639  1.0498 2.593910       1.628394  
1 1 1 5   22  2  o 17.329  0.8816 0.0000  0.0000  ?       ?       3.0255  0.3055  ?       ?      17.329  0.8816 ?              ?         
1 1 1 5   22  3  o 29.811  1.3168 0.0000  0.0000  ?       ?       9.0503  0.7851  ?       ?      29.811  1.3168 ?              ?         
1 1 1 5   22  4  o 5.1918  1.0292 0.2905  0.1119  0.3333  0.1440  0.2253  0.1778  5.6043  1.3077 4.7793  1.5896 0.8249402      2.058355  
1 1 1 5   22  5  o 13.577  0.6788 1.8522  0.1835  2.0643  0.2753  1.6826  0.2462  14.270  0.9646 12.885  0.9553 1.385014       1.357599  
1 1 1 5   22  6  f 3.4846  1.3278 0.0895  0.1286  0.0895  0.1286  ?       ?       3.4846  1.3278 ?       ?      ?              ?         
1 1 1 5   22  7  o 16.307  0.7131 2.6150  0.2269  3.1245  0.3741  2.3186  0.2854  17.503  1.0688 15.110  0.9444 2.392991       1.426269  
1 1 1 5   22  8  o 9.7998  0.9422 0.9813  0.1847  0.9813  0.1847  ?       ?       9.7998  0.9422 ?       ?      ?              ?         
1 1 1 5   22  9  o 20.525  1.6423 5.1042  0.6158  3.9775  1.0149  5.7604  0.7746  17.973  2.8235 23.077  1.6783 -5.103451      3.284635  
1 1 1 5   22  10 o 28.314  1.7696 4.2107  0.5424  19.040  2.4599  3.4530  0.5560  38.622  3.1846 18.006  1.5440 20.61504       3.539157  
1 1 1 5   22  11 o 3.2309  1.4831 0.0000  0.0000  ?       ?       -0.1275 0.2197  ?       ?      3.2309  1.4831 ?              ?         
1 1 1 5   22  12 o 2.3647  1.1801 0.0000  0.0000  ?       ?       -0.5710 0.2286  ?       ?      2.3647  1.1801 ?              ?         
1 1 1 5   22  13 o 3.3460  1.0467 -0.0904 0.1374  -0.2014 0.1730  0.0988  0.2260  2.5607  1.2220 4.1313  1.6997 -1.570552      2.093347  
1 1 1 5   22  15 o 5.5344  1.5286 0.3564  0.1747  0.3564  0.1747  ?       ?       5.5344  1.5286 ?       ?      ?              ?         
1 1 1 5   23  0  o 18.765  0.9418 0.0000  0.0000  ?       ?       3.5553  0.3535  ?       ?      18.765  0.9418 ?              ?         
1 1 1 5   23  1  f 30.665  1.4278 9.6409  0.8757  9.6409  0.8757  ?       ?       30.665  1.4278 ?       ?      ?              ?         
1 1 1 5   23  2  o 6.6132  1.4488 0.3499  0.3240  -1.9169 0.7286  0.9084  0.3617  4.1209  2.0604 9.1056  2.0374 -4.984654      2.897643  
1 1 1 5   23  3  o 6.3394  1.8808 -0.0407 0.3244  0.7280  0.7677  -0.2077 0.3579  8.5169  3.2448 4.1619  1.9031 4.354921       3.761698  
1 1 1 5   23  4  o 7.6379  1.4413 0.6670  0.3351  -1.3264 0.7337  1.1924  0.3767  4.6221  2.2768 10.654  1.7679 -6.031462      2.882583  
1 1 1 5   23  5  o 2.7503  1.3085 0.0000  0.0000  ?       ?       -0.2335 0.1960  ?       ?      2.7503  1.3085 ?              ?         
1 1 1 5   23  6  o 2.7300  1.3013 0.0000  0.0000  ?       ?       -0.2304 0.1948  ?       ?      2.7300  1.3013 ?              ?         
1 1 1 5   23  7  o 15.140  0.7037 2.2584  0.2084  2.8863  0.3406  1.8831  0.2634  16.741  1.0174 13.539  0.9726 3.201647       1.407460  
1 1 1 5   23  8  o 5.8950  1.4264 0.3802  0.1666  0.3802  0.1666  ?       ?       5.8950  1.4264 ?       ?      ?              ?         
1 1 1 5   23  9  o 25.094  1.1972 0.0000  0.0000  ?       ?       6.5945  0.6009  ?       ?      25.094  1.1972 ?              ?         
1 1 1 5   23  10 o 13.184  1.0228 0.0000  0.0000  ?       ?       1.8012  0.2697  ?       ?      13.184  1.0228 ?              ?         
1 1 1 5   23  11 o 7.1125  1.6493 0.0000  0.0000  ?       ?       0.5766  0.2302  ?       ?      7.1125  1.6493 ?              ?         
1 1 1 5   23  12 o 11.753  1.9077 2.0980  0.2731  1.5781  1.0287  2.1374  0.2833  9.1972  3.6847 14.309  0.9898 -5.112146      3.815329  
1 1 1 5   23  13 o 10.700  0.8027 1.2103  0.1707  1.2167  0.2294  1.2024  0.2554  10.765  1.0655 10.634  1.2009 0.1311178      1.605472  
1 1 1 5   23  14 f 11.828  1.9122 0.0000  0.0000  ?       ?       1.6660  0.4524  ?       ?      11.828  1.9122 ?              ?         
1 1 1 5   24  0  o 16.598  1.0308 2.8017  0.3422  2.8017  0.3422  ?       ?       16.598  1.0308 ?       ?      ?              ?         
1 1 1 5   24  1  o 14.662  0.8978 0.0000  0.0000  ?       ?       2.1777  0.2633  ?       ?      14.662  0.8978 ?              ?         
1 1 1 5   24  2  o 15.107  0.9337 2.3167  0.2821  2.3167  0.2821  ?       ?       15.107  0.9337 ?       ?      ?              ?         
1 1 1 5   24  3  o 15.716  0.7229 2.3206  0.2140  3.1721  0.3912  1.9568  0.2557  17.572  1.1132 13.859  0.9225 3.712723       1.445776  
1 1 1 5   24  4  o 5.6193  0.9851 0.3518  0.1165  0.4969  0.1602  0.1888  0.1698  6.8265  1.2169 4.4122  1.5493 2.414323       1.970115  
1 1 1 5   24  5  o 12.601  0.7051 1.6191  0.1767  1.8823  0.2634  1.4041  0.2382  13.532  0.9734 11.671  1.0203 1.860346       1.410176  
1 1 1 5   24  7  o 10.701  0.8876 1.1219  0.1706  1.9473  0.2825  0.6479  0.2141  13.717  1.0297 7.6848  1.4459 6.031927       1.775109  
1 1 1 5   24  8  o 24.227  0.9400 6.0706  0.4361  6.7713  0.7463  5.7072  0.5374  25.088  1.4873 23.366  1.1500 1.722027       1.880051  
1 1 1 5   24  10 o 6.6607  0.9737 0.4944  0.1543  0.9855  0.2178  -0.0002 0.2186  9.6809  1.1247 3.6404  1.5897 6.040465       1.947308  
1 1 1 5   24  11 o 12.263  0.8864 1.6178  0.2150  1.7927  0.2959  1.4224  0.3129  13.040  1.1347 11.486  1.3620 1.554240       1.772749  
1 1 1 5   24  12 o 5.6945  0.9141 0.3491  0.1650  0.7861  0.2019  -0.5307 0.2864  8.5561  1.1796 2.8330  1.3968 5.723095       1.828299  
1 1 1 5   25  0  o 13.908  0.9696 1.9770  0.2697  1.9770  0.2697  ?       ?       13.908  0.9696 ?       ?      ?              ?         
1 1 1 5   25  1  o 13.953  0.9019 0.0000  0.0000  ?       ?       1.9878  0.2517  ?       ?      13.953  0.9019 ?              ?         
1 1 1 5   25  2  o 8.2972  0.7849 0.7124  0.1294  0.7069  0.1735  0.7192  0.1944  8.2767  1.0481 8.3176  1.1688 -0.4086494E-01 1.569872  
1 1 1 5   25  4  o 19.243  1.1235 3.8418  0.4324  3.8418  0.4324  ?       ?       19.243  1.1235 ?       ?      ?              ?         
1 1 1 5   25  5  o 10.542  1.1689 0.0000  0.0000  ?       ?       1.1621  0.2464  ?       ?      10.542  1.1689 ?              ?         
1 1 1 5   25  6  o 16.131  0.8777 2.6616  0.2789  3.3716  0.4378  2.1767  0.3618  17.901  1.2227 14.361  1.2595 3.539233       1.755398  
1 1 1 5   25  7  o 13.460  0.8393 1.9232  0.2235  2.1888  0.3123  1.6442  0.3201  14.480  1.0784 12.439  1.2864 2.040217       1.678668  
1 1 1 5   25  9  o 2.6708  1.2783 -0.2288 0.1930  -0.2288 0.1930  ?       ?       2.6708  1.2783 ?       ?      ?              ?         
1 1 1 5   25  10 o 4.0863  1.6926 0.0000  0.0000  ?       ?       0.1077  0.2261  ?       ?      4.0863  1.6926 ?              ?         
1 1 1 5   25  11 f 4.5164  2.2934 -2.3986 1.0641  -2.3986 1.0641  ?       ?       4.5164  2.2934 ?       ?      ?              ?         
1 1 1 5   26  0  o 17.051  1.1360 3.0077  0.3874  3.0077  0.3874  ?       ?       17.051  1.1360 ?       ?      ?              ?         
1 1 1 5   26  1  o 5.1378  1.3540 0.2883  0.1411  0.2883  0.1411  ?       ?       5.1378  1.3540 ?       ?      ?              ?         
1 1 1 5   26  2  o 7.7933  0.8398 0.6299  0.1289  0.6023  0.1670  0.6706  0.2028  7.6094  1.0976 7.9772  1.2713 -0.3677654     1.679573  
1 1 1 5   26  3  o 8.4145  0.9779 0.7700  0.1551  1.5298  0.2382  0.2102  0.2045  12.174  0.9783 4.6555  1.6936 7.518047       1.955862  
1 1 1 5   26  4  o 11.822  0.9465 1.4434  0.2238  1.4434  0.2238  ?       ?       11.822  0.9465 ?       ?      ?              ?         
1 1 1 5   26  5  o 10.601  1.1206 0.0000  0.0000  ?       ?       1.1778  0.2376  ?       ?      10.601  1.1206 ?              ?         
1 1 1 5   26  6  o 8.5208  1.1683 0.7679  0.1991  0.7679  0.1991  ?       ?       8.5208  1.1683 ?       ?      ?              ?         
1 1 1 5   26  7  o 15.791  1.1671 2.6401  0.3686  2.6401  0.3686  ?       ?       15.791  1.1671 ?       ?      ?              ?         
1 1 1 5   26  8  o 9.2477  2.0378 0.2069  0.3654  3.6838  1.0537  -0.2684 0.3896  14.563  3.6271 3.9327  1.8586 10.62990       4.075527  
1 1 1 5   26  9  o 9.4021  3.6511 1.8290  0.9843  1.8290  0.9843  ?       ?       9.4021  3.6511 ?       ?      ?              ?         
1 1 1 5   27  0  f 2.5780  1.1996 -0.1203 0.1500  -0.1203 0.1500  ?       ?       2.5780  1.1996 ?       ?      ?              ?         
1 1 1 5   27  1  o 4.8843  2.1054 0.0000  0.0000  ?       ?       0.0846  0.3739  ?       ?      4.8843  2.1054 ?              ?         
1 1 1 5   27  2  o 10.948  1.8311 1.8945  0.4131  0.7296  0.8794  2.2243  0.4679  7.6973  3.2706 14.200  1.6477 -6.502214      3.662182  
1 1 1 5   27  3  o 4.8883  1.5310 -0.0921 0.3389  -2.3800 0.8850  0.3010  0.3668  4.1749  2.1140 5.6017  2.2152 -1.426753      3.062037  
1 1 1 5   27  5  o 4.4277  1.0910 0.0970  0.1376  -0.1086 0.1766  0.4149  0.2196  2.8748  1.3238 5.9806  1.7346 -3.105767      2.182029  
1 1 1 5   27  6  f 17.187  0.7921 3.0054  0.2610  3.6813  0.4524  2.6681  0.3196  18.462  1.2252 15.912  1.0042 2.549750       1.584154  
1 1 1 5   27  7  o 6.4980  1.7263 0.0000  0.0000  ?       ?       0.5072  0.2282  ?       ?      6.4980  1.7263 ?              ?         
1 1 1 5   28  0  o 4.6641  1.1140 0.1897  0.1292  0.0657  0.1652  0.3852  0.2074  3.5400  1.4542 5.7883  1.6879 -2.248249      2.227934  
1 1 1 5   28  1  o 9.1737  1.1121 0.8917  0.2040  0.8917  0.2040  ?       ?       9.1737  1.1121 ?       ?      ?              ?         
1 1 1 5   28  3  o 3.0566  0.9472 -0.1209 0.1293  0.1174  0.1740  -0.4147 0.1933  3.8452  1.5241 2.2681  1.1253 1.577109       1.894482  
1 1 1 5   28  4  o 4.0336  0.9593 -0.0272 0.1264  -0.3476 0.1661  0.4133  0.1947  2.1325  1.0544 5.9347  1.6029 -3.802178      1.918555  
1 1 1 5   29  0  o 10.954  0.8139 1.2069  0.1711  1.8246  0.2793  0.8358  0.2165  13.116  1.0649 8.7927  1.2312 4.322909       1.627878  
1 1 1 5   29  1  f 7.7680  1.0625 0.6966  0.1594  0.7852  0.2144  0.5868  0.2386  8.5169  1.2585 7.0192  1.7123 1.497680       2.124986  
1 1 1 6   -33 0  o 2.9798  1.0290 -0.3532 0.1776  -0.3214 0.3201  -0.3673 0.2135  3.4238  1.6405 2.5359  1.2426 0.8878977      2.058009  
1 1 1 6   -33 1  o 3.7734  1.1887 -0.0441 0.1695  0.1048  0.3006  -0.1135 0.2052  4.4611  1.9043 3.0857  1.4232 1.375413       2.377422  
1 1 1 6   -33 2  o 5.5343  1.2811 0.3787  0.1645  0.2182  0.3205  0.4361  0.1917  4.9635  2.0302 6.1052  1.5632 -1.141707      2.562270  
1 1 1 6   -33 3  o 8.8972  1.1217 0.9531  0.1854  0.6891  0.2865  1.1432  0.2431  7.4747  1.9093 10.320  1.1778 -2.844887      2.243338  
1 1 1 6   -33 4  o 4.0364  1.1847 0.1000  0.1540  0.0573  0.2570  0.1239  0.1923  4.0709  1.7501 4.0018  1.5972 0.6914854E-01  2.369354  
1 1 1 6   -33 5  o 9.7213  1.0387 1.0914  0.1863  0.7696  0.2760  1.3610  0.2526  8.0968  1.7538 11.346  1.1132 -3.249109      2.077301  
1 1 1 6   -33 6  o 12.036  0.9000 1.3449  0.1997  2.1727  0.3856  1.0416  0.2334  14.167  1.3607 9.9041  1.1783 4.263371       1.800006  
1 1 1 6   -33 7  o 6.8899  1.6172 0.5470  0.2193  0.5470  0.2193  ?       ?       6.8899  1.6172 ?       ?      ?              ?         
1 1 1 6   -33 8  o 7.7099  1.0105 0.5993  0.1476  0.9744  0.2507  0.4005  0.1825  9.5057  1.3189 5.9142  1.5314 3.591513       2.021011  
1 1 1 6   -33 9  o 6.2170  1.7208 0.4560  0.2211  0.4560  0.2211  ?       ?       6.2170  1.7208 ?       ?      ?              ?         
1 1 1 6   -33 11 o 5.8861  1.0087 0.3043  0.1413  0.7713  0.2326  0.0307  0.1780  8.3598  1.3910 3.4124  1.4613 4.947421       2.017479  
1 1 1 6   -33 12 o 4.8784  1.5958 0.0000  0.0000  ?       ?       0.2703  0.1792  ?       ?      4.8784  1.5958 ?              ?         
1 1 1 6   -33 13 o 12.742  1.0495 0.0000  0.0000  ?       ?       1.7165  0.2674  ?       ?      12.742  1.0495 ?              ?         
1 1 1 6   -33 14 o 3.4514  1.5139 0.0009  0.2000  0.0009  0.2000  ?       ?       3.4514  1.5139 ?       ?      ?              ?         
1 1 1 6   -32 0  o 9.8321  0.9157 1.0311  0.1777  1.1189  0.2786  0.9710  0.2307  10.135  1.3744 9.5294  1.2104 0.6053162      1.831372  
1 1 1 6   -32 2  o 8.4857  1.1811 0.0000  0.0000  ?       ?       0.7621  0.2004  ?       ?      8.4857  1.1811 ?              ?         
1 1 1 6   -32 3  o 8.1096  1.0342 0.7196  0.1789  0.0954  0.2387  1.5208  0.2704  4.1855  1.7367 12.034  1.1234 -7.848368      2.068402  
1 1 1 6   -32 4  o 2.5162  1.2275 0.0000  0.0000  ?       ?       -0.3376 0.2018  ?       ?      2.5162  1.2275 ?              ?         
1 1 1 6   -32 6  o 5.7435  1.6511 0.0000  0.0000  ?       ?       0.3755  0.1998  ?       ?      5.7435  1.6511 ?              ?         
1 1 1 6   -32 8  o 5.6512  0.8691 0.1757  0.1375  0.8212  0.2207  -0.2338 0.1758  8.7991  1.2542 2.5033  1.2034 6.295770       1.738203  
1 1 1 6   -32 9  o 8.2559  1.0299 0.7590  0.1621  0.2931  0.2175  1.3414  0.2432  5.1808  1.7582 11.331  1.0730 -6.150093      2.059747  
1 1 1 6   -32 10 o 8.7450  0.9061 0.8160  0.1563  0.8045  0.2401  0.8245  0.2060  8.6447  1.3886 8.8453  1.1645 -0.2005959     1.812204  
1 1 1 6   -32 11 o 6.8788  1.1182 0.5517  0.1505  0.4542  0.2298  0.6250  0.1991  6.2374  1.7638 7.5203  1.3750 -1.282923      2.236404  
1 1 1 6   -32 12 o 16.329  1.1804 0.0000  0.0000  ?       ?       2.8375  0.3855  ?       ?      16.329  1.1804 ?              ?         
1 1 1 6   -32 13 o 12.233  0.8443 1.4343  0.1954  1.0071  0.2379  2.3216  0.3428  9.6946  1.2268 14.771  1.1604 -5.076740      1.688679  
1 1 1 6   -32 14 o 10.377  2.1247 1.3054  0.4257  1.3054  0.4257  ?       ?       10.377  2.1247 ?       ?      ?              ?         
1 1 1 6   -32 15 o 2.5151  0.9058 -0.4495 0.1455  -0.8818 0.3809  -0.3756 0.1575  3.0294  1.5135 2.0008  0.9958 1.028645       1.811673  
1 1 1 6   -32 16 o 3.4730  1.1677 -0.2218 0.1429  0.1164  0.3717  -0.2805 0.1549  4.7921  2.0828 2.1539  1.0564 2.638227       2.335403  
1 1 1 6   -32 17 o 15.269  0.9761 2.5548  0.2778  2.5801  0.4875  2.5427  0.3381  15.067  1.6179 15.472  1.0925 -0.4042177     1.952205  
1 1 1 6   -31 0  o 15.592  1.0900 2.5385  0.3399  2.5385  0.3399  ?       ?       15.592  1.0900 ?       ?      ?              ?         
1 1 1 6   -31 1  o 6.2870  1.1992 0.4450  0.1493  0.4678  0.2537  0.4329  0.1847  6.3566  1.8713 6.2174  1.5002 0.1392660      2.398370  
1 1 1 6   -31 2  o 13.584  0.7728 1.8836  0.2069  1.4926  0.2739  2.4029  0.3156  11.948  1.1462 15.220  1.0368 -3.272246      1.545524  
1 1 1 6   -31 3  o 8.8873  2.3168 0.9657  0.4160  0.9657  0.4160  ?       ?       8.8873  2.3168 ?       ?      ?              ?         
1 1 1 6   -31 4  o 11.571  2.0072 1.9404  0.4346  2.1009  0.4882  1.3272  0.9544  13.788  1.7704 9.3547  3.6030 4.433009       4.014462  
1 1 1 6   -31 5  o 7.5313  1.8112 0.7535  0.3906  1.0480  0.4283  -0.6992 0.9512  9.2742  2.3142 5.7885  2.7867 3.485704       3.622311  
1 1 1 6   -31 6  o 4.9653  2.4668 0.0000  0.0000  ?       ?       -1.5894 0.9447  ?       ?      4.9653  2.4668 ?              ?         
1 1 1 6   -31 7  o 3.4188  1.0415 0.0045  0.1305  -0.1220 0.2236  0.0698  0.1607  3.2822  1.5023 3.5555  1.4430 -0.2733433     2.083063  
1 1 1 6   -31 8  o 9.0731  1.0174 0.8377  0.1670  0.3267  0.2118  1.6773  0.2715  5.4357  1.7320 12.710  1.0679 -7.274764      2.034780  
1 1 1 6   -31 9  o 10.331  0.7911 1.1232  0.1611  0.9204  0.2295  1.3201  0.2261  9.3602  1.2257 11.301  1.0004 -1.940793      1.582141  
1 1 1 6   -31 10 o 10.776  1.1080 1.2100  0.2388  1.2100  0.2388  ?       ?       10.776  1.1080 ?       ?      ?              ?         
1 1 1 6   -31 11 o 4.4036  1.5708 0.0000  0.0000  ?       ?       0.1911  0.1751  ?       ?      4.4036  1.5708 ?              ?         
1 1 1 6   -31 12 o 9.7599  1.1475 0.9984  0.2240  0.9984  0.2240  ?       ?       9.7599  1.1475 ?       ?      ?              ?         
1 1 1 6   -31 13 o 10.816  0.7265 1.1993  0.1560  1.0358  0.2076  1.4113  0.2364  9.9763  1.0406 11.657  1.0140 -1.680264      1.452914  
1 1 1 6   -31 14 o 7.5507  1.2399 0.6036  0.1872  0.6036  0.1872  ?       ?       7.5507  1.2399 ?       ?      ?              ?         
1 1 1 6   -31 15 o 3.6388  0.9592 -0.0171 0.1136  0.2830  0.1783  -0.2218 0.1473  5.0484  1.5867 2.2293  1.0782 2.819148       1.918349  
1 1 1 6   -31 16 o 6.5670  1.4388 0.4870  0.1838  0.4870  0.1838  ?       ?       6.5670  1.4388 ?       ?      ?              ?         
1 1 1 6   -31 17 o 11.321  1.0462 1.3436  0.2369  1.3436  0.2369  ?       ?       11.321  1.0462 ?       ?      ?              ?         
1 1 1 6   -31 18 f 2.6460  1.2659 -0.2210 0.1888  -0.2210 0.1888  ?       ?       2.6460  1.2659 ?       ?      ?              ?         
1 1 1 6   -31 20 o 4.5533  0.9763 0.1275  0.1256  0.4850  0.1920  -0.1394 0.1659  6.4681  1.5103 2.6385  1.2376 3.829563       1.952653  
1 1 1 6   -30 0  o 6.3250  1.5288 0.0000  0.0000  ?       ?       0.4447  0.1915  ?       ?      6.3250  1.5288 ?              ?         
1 1 1 6   -30 1  o 8.2090  1.0655 0.8130  0.1595  0.4469  0.2533  1.0535  0.2053  6.3009  1.8739 10.117  1.0146 -3.816166      2.130938  
1 1 1 6   -30 2  o 10.567  0.9362 1.2051  0.1843  0.8218  0.2592  1.5970  0.2621  8.6800  1.5486 12.454  1.0523 -3.773473      1.872342  
1 1 1 6   -30 3  o 5.9561  1.1521 0.3813  0.1356  0.4311  0.2339  0.3560  0.1664  6.2126  1.7868 5.6995  1.4550 0.5130796      2.304238  
1 1 1 6   -30 4  o 15.092  0.9934 2.3398  0.2999  2.3398  0.2999  ?       ?       15.092  0.9934 ?       ?      ?              ?         
1 1 1 6   -30 5  o 22.824  1.1549 5.4050  0.5272  5.4050  0.5272  ?       ?       22.824  1.1549 ?       ?      ?              ?         
1 1 1 6   -30 6  o 12.288  0.8740 1.5869  0.2064  1.5297  0.3385  1.6208  0.2603  12.035  1.4064 12.541  1.0380 -0.5060320     1.747990  
1 1 1 6   -30 7  o 12.403  0.8903 1.6675  0.2114  1.2158  0.3132  2.0452  0.2864  10.709  1.4623 14.098  1.0158 -3.388962      1.780520  
1 1 1 6   -30 8  o 3.7675  1.0588 0.0668  0.1315  -0.1714 0.2285  0.1848  0.1609  3.1976  1.4851 4.3374  1.5096 -1.139875      2.117689  
1 1 1 6   -30 9  o 5.1690  0.9419 0.0633  0.1247  0.6974  0.2335  -0.1898 0.1475  7.9971  1.5148 2.3410  1.1197 5.656169       1.883735  
1 1 1 6   -30 10 o 18.792  1.0156 3.6292  0.3817  3.6292  0.3817  ?       ?       18.792  1.0156 ?       ?      ?              ?         
1 1 1 6   -30 11 o 12.848  1.0035 1.6980  0.2579  1.6980  0.2579  ?       ?       12.848  1.0035 ?       ?      ?              ?         
1 1 1 6   -30 13 o 9.5404  0.7669 0.9564  0.1438  0.7651  0.2044  1.1437  0.2023  8.5464  1.1960 10.534  0.9602 -1.988109      1.533759  
1 1 1 6   -30 14 o 9.4837  0.7477 0.9334  0.1416  0.9279  0.2061  0.9383  0.1948  9.4461  1.0910 9.5213  1.0228 -0.7521439E-01 1.495487  
1 1 1 6   -30 15 o 6.9538  0.8803 0.5306  0.1160  0.4504  0.1798  0.5876  0.1517  6.3728  1.4441 7.5348  1.0069 -1.161997      1.760510  
1 1 1 6   -30 16 o 7.8435  1.0504 0.0000  0.0000  ?       ?       0.6403  0.1648  ?       ?      7.8435  1.0504 ?              ?         
1 1 1 6   -30 17 o 5.4037  0.9209 0.2445  0.1196  0.6247  0.1928  0.0068  0.1525  7.6763  1.2560 3.1311  1.3470 4.545177       1.841718  
1 1 1 6   -30 18 o 7.1949  1.3442 0.5695  0.1863  0.5695  0.1863  ?       ?       7.1949  1.3442 ?       ?      ?              ?         
1 1 1 6   -30 19 o 3.1060  1.3591 0.0000  0.0000  ?       ?       -0.0079 0.1604  ?       ?      3.1060  1.3591 ?              ?         
1 1 1 6   -30 20 o 2.0432  1.0285 -0.5536 0.1904  -0.5536 0.1904  ?       ?       2.0432  1.0285 ?       ?      ?              ?         
1 1 1 6   -30 21 o 4.2992  1.6137 0.1814  0.1878  0.1814  0.1878  ?       ?       4.2992  1.6137 ?       ?      ?              ?         
1 1 1 6   -30 22 o 5.6143  1.7278 0.0000  0.0000  ?       ?       0.3762  0.2129  ?       ?      5.6143  1.7278 ?              ?         
1 1 1 6   -29 0  f 13.982  0.9207 2.0623  0.2455  1.9686  0.4082  2.1154  0.3073  13.635  1.4970 14.329  1.0723 -0.6948214     1.841453  
1 1 1 6   -29 1  o 29.686  1.4010 9.6118  0.8273  8.9392  1.1021  10.480  1.2521  28.578  1.9282 30.795  2.0330 -2.217041      2.801990  
1 1 1 6   -29 3  o 23.513  1.1369 5.6917  0.5346  5.6917  0.5346  ?       ?       23.513  1.1369 ?       ?      ?              ?         
1 1 1 6   -29 4  o 11.024  0.7781 1.2506  0.1698  1.0381  0.2372  1.4739  0.2432  10.039  1.1816 12.009  1.0126 -1.969758      1.556157  
1 1 1 6   -29 5  o 10.041  1.1626 1.0366  0.2335  1.0366  0.2335  ?       ?       10.041  1.1626 ?       ?      ?              ?         
1 1 1 6   -29 7  o 6.1699  0.9970 0.4472  0.1303  0.1615  0.2061  0.6374  0.1681  4.4500  1.6853 7.8898  1.0655 -3.439789      1.993904  
1 1 1 6   -29 8  o 7.4638  0.8900 0.5421  0.1255  0.8108  0.2112  0.3955  0.1560  8.8664  1.1909 6.0612  1.3230 2.805196       1.780087  
1 1 1 6   -29 9  o 6.6690  0.8069 0.4461  0.1382  -0.2044 0.1925  1.1378  0.1985  2.7811  1.3116 10.557  0.9402 -7.775845      1.613776  
1 1 1 6   -29 10 o 5.2686  1.0474 0.2706  0.1154  0.4419  0.1919  0.1736  0.1444  6.3441  1.5283 4.1931  1.4325 2.151069       2.094743  
1 1 1 6   -29 11 o 13.813  0.6531 1.9489  0.1797  1.9379  0.2431  1.9622  0.2668  13.783  0.8819 13.843  0.9636 -0.5981636E-01 1.306270  
1 1 1 6   -29 12 o 4.8729  1.5272 0.2536  0.1653  0.2536  0.1653  ?       ?       4.8729  1.5272 ?       ?      ?              ?         
1 1 1 6   -29 13 o 21.757  1.0438 4.8862  0.4542  4.8862  0.4542  ?       ?       21.757  1.0438 ?       ?      ?              ?         
1 1 1 6   -29 14 o 9.0061  0.7428 0.8330  0.1336  0.9028  0.1944  0.7705  0.1839  9.3658  1.0376 8.6464  1.0632 0.7193975      1.485622  
1 1 1 6   -29 16 o 4.2307  1.5612 0.1637  0.1743  0.1637  0.1743  ?       ?       4.2307  1.5612 ?       ?      ?              ?         
1 1 1 6   -29 17 o 9.7359  0.7105 0.9794  0.1383  1.0228  0.1978  0.9380  0.1934  9.9499  0.9939 9.5220  1.0155 0.4279346      1.420934  
1 1 1 6   -29 23 o 3.7795  1.1279 0.0118  0.1562  -0.1573 0.2175  0.1916  0.2244  3.0562  1.4306 4.5029  1.7443 -1.446638      2.255875  
1 1 1 6   -28 0  o 30.378  1.3791 9.5140  0.8379  9.5140  0.8379  ?       ?       30.378  1.3791 ?       ?      ?              ?         
1 1 1 6   -28 1  f 8.2195  0.9931 0.7609  0.1484  0.5323  0.2382  0.9061  0.1898  6.9972  1.7132 9.4418  1.0050 -2.444585      1.986261  
1 1 1 6   -28 2  o 23.581  0.8623 5.5613  0.3961  5.1451  0.4987  6.2729  0.6520  22.460  1.1102 24.701  1.3198 -2.240294      1.724652  
1 1 1 6   -28 3  o 19.985  0.7638 4.0378  0.3033  3.8141  0.4026  4.3315  0.4613  19.363  1.0396 20.607  1.1192 -1.243835      1.527553  
1 1 1 6   -28 4  o 24.480  1.1534 6.1186  0.5647  6.1186  0.5647  ?       ?       24.480  1.1534 ?       ?      ?              ?         
1 1 1 6   -28 5  o 10.569  0.8032 1.1519  0.1640  0.7997  0.2269  1.5372  0.2373  8.8290  1.2851 12.309  0.9640 -3.480266      1.606476  
1 1 1 6   -28 7  o 25.818  1.1909 6.8148  0.6149  6.8148  0.6149  ?       ?       25.818  1.1909 ?       ?      ?              ?         
1 1 1 6   -28 8  o 10.412  0.7111 1.0123  0.1416  1.5607  0.2407  0.7219  0.1752  12.400  0.9706 8.4241  1.0396 3.975539       1.422251  
1 1 1 6   -28 9  o 21.104  0.7732 4.3917  0.3157  3.9955  0.3922  5.1212  0.5322  19.833  0.9886 22.376  1.1892 -2.543058      1.546460  
1 1 1 6   -28 10 o 13.800  0.9891 0.0000  0.0000  ?       ?       1.9346  0.2730  ?       ?      13.800  0.9891 ?              ?         
1 1 1 6   -28 11 o 16.409  0.9236 2.7298  0.3031  2.7298  0.3031  ?       ?       16.409  0.9236 ?       ?      ?              ?         
1 1 1 6   -28 12 o 16.547  0.8640 2.7206  0.2628  3.0351  0.4883  2.5922  0.3119  17.124  1.4257 15.969  0.9765 1.154583       1.728061  
1 1 1 6   -28 13 o 13.884  1.4879 2.0129  0.4132  2.0129  0.4132  ?       ?       13.884  1.4879 ?       ?      ?              ?         
1 1 1 6   -28 14 o 12.832  0.9714 1.8272  0.2296  1.3893  0.3783  2.0826  0.2889  11.411  1.6576 14.254  1.0134 -2.843102      1.942887  
1 1 1 6   -28 15 o 16.116  1.4413 2.7382  0.4645  2.7382  0.4645  ?       ?       16.116  1.4413 ?       ?      ?              ?         
1 1 1 6   -28 16 o 7.7800  1.6372 0.8493  0.3307  1.1174  0.3593  -0.6413 0.8471  9.9466  1.8746 5.6134  2.6847 4.333167       3.274400  
1 1 1 6   -28 17 o 9.9217  1.9958 0.8995  0.3208  0.7212  0.3472  1.9403  0.8391  7.8778  2.1461 11.965  3.3657 -4.087626      3.991674  
1 1 1 6   -28 18 o 4.6850  1.5822 -0.2604 0.3251  -0.1309 0.3518  -1.0190 0.8512  4.1939  1.9080 5.1760  2.5243 -0.9821038     3.164314  
1 1 1 6   -28 19 o 8.1398  3.2022 0.0000  0.0000  ?       ?       0.8592  0.7629  ?       ?      8.1398  3.2022 ?              ?         
1 1 1 6   -28 20 o 5.4538  1.5136 0.0000  0.0000  ?       ?       0.3324  0.1708  ?       ?      5.4538  1.5136 ?              ?         
1 1 1 6   -28 21 o 4.4514  1.3211 -0.0307 0.1644  0.3922  0.3776  -0.1296 0.1826  6.0302  2.2820 2.8727  1.3317 3.157516       2.642134  
1 1 1 6   -28 22 o 4.0656  2.0600 0.0000  0.0000  ?       ?       -2.2671 0.8447  ?       ?      4.0656  2.0600 ?              ?         
1 1 1 6   -28 23 o 11.529  1.7365 1.4950  0.4004  1.4950  0.4004  ?       ?       11.529  1.7365 ?       ?      ?              ?         
1 1 1 6   -28 24 o 9.5670  1.9827 1.1279  0.3666  1.1279  0.3666  ?       ?       9.5670  1.9827 ?       ?      ?              ?         
1 1 1 6   -27 0  o 9.9280  1.3568 1.0091  0.2694  1.0091  0.2694  ?       ?       9.9280  1.3568 ?       ?      ?              ?         
1 1 1 6   -27 1  o 29.103  1.3219 8.6494  0.7694  8.6494  0.7694  ?       ?       29.103  1.3219 ?       ?      ?              ?         
1 1 1 6   -27 2  o 8.8384  0.9107 0.6389  0.1394  1.4566  0.2709  0.3448  0.1625  11.981  1.1307 5.6953  1.4280 6.286165       1.821456  
1 1 1 6   -27 3  o 26.284  1.7235 7.1328  0.9060  7.1328  0.9060  ?       ?       26.284  1.7235 ?       ?      ?              ?         
1 1 1 6   -27 4  o 24.885  1.5602 6.7043  0.7496  8.0840  1.0206  5.0884  1.1045  27.942  1.8263 21.827  2.5300 6.114149       3.120326  
1 1 1 6   -27 5  o 27.508  1.5688 8.0883  0.8320  8.5358  1.0658  7.3902  1.3312  28.701  1.8567 26.315  2.5293 2.386013       3.137631  
1 1 1 6   -27 6  o 4.8916  2.4378 0.0000  0.0000  ?       ?       -2.2864 0.9593  ?       ?      4.8916  2.4378 ?              ?         
1 1 1 6   -27 7  o 14.553  0.7055 2.0922  0.2021  1.8834  0.2595  2.4146  0.3224  13.657  0.9500 15.449  1.0433 -1.791348      1.411065  
1 1 1 6   -27 8  o 1.9961  0.9920 0.0000  0.0000  ?       ?       -0.3758 0.1535  ?       ?      1.9961  0.9920 ?              ?         
1 1 1 6   -27 9  o 13.600  0.9257 1.8685  0.2518  1.8685  0.2518  ?       ?       13.600  0.9257 ?       ?      ?              ?         
1 1 1 6   -27 11 o 7.6624  0.7979 0.5566  0.1138  0.8805  0.1919  0.3809  0.1414  9.3170  1.0299 6.0078  1.2190 3.309241       1.595855  
1 1 1 6   -27 12 o 19.259  0.7560 3.7216  0.2833  3.5640  0.3579  3.9862  0.4636  18.753  0.9543 19.766  1.1727 -1.012964      1.511946  
1 1 1 6   -27 13 o 13.286  0.8780 1.7869  0.2333  1.7869  0.2333  ?       ?       13.286  0.8780 ?       ?      ?              ?         
1 1 1 6   -27 14 o 17.002  0.9094 2.9293  0.3092  2.9293  0.3092  ?       ?       17.002  0.9094 ?       ?      ?              ?         
1 1 1 6   -27 15 o 5.5350  1.2304 0.0000  0.0000  ?       ?       0.3261  0.1326  ?       ?      5.5350  1.2304 ?              ?         
1 1 1 6   -27 16 o 23.116  1.0737 5.4714  0.4964  5.4714  0.4964  ?       ?       23.116  1.0737 ?       ?      ?              ?         
1 1 1 6   -27 17 o 8.1913  0.7050 0.6833  0.1146  0.8114  0.1691  0.5745  0.1559  8.9058  0.9493 7.4768  1.0426 1.429075       1.410066  
1 1 1 6   -27 18 o 2.7638  1.2609 -0.0904 0.1559  -0.0904 0.1559  ?       ?       2.7638  1.2609 ?       ?      ?              ?         
1 1 1 6   -27 19 o 4.9176  0.8873 0.2128  0.1054  0.5004  0.1613  -0.0013 0.1392  6.8453  1.2222 2.9899  1.2866 3.855447       1.774547  
1 1 1 6   -27 20 o 4.4154  1.4710 0.0000  0.0000  ?       ?       0.2021  0.1523  ?       ?      4.4154  1.4710 ?              ?         
1 1 1 6   -27 21 o 7.0747  1.2788 0.5418  0.1743  0.5418  0.1743  ?       ?       7.0747  1.2788 ?       ?      ?              ?         
1 1 1 6   -27 22 o 6.1629  1.0898 0.3893  0.1472  0.1487  0.1924  0.7291  0.2286  4.2035  1.6178 8.1223  1.4607 -3.918744      2.179649  
1 1 1 6   -27 24 o 4.2771  1.2489 0.0977  0.1720  0.0222  0.2229  0.2087  0.2703  3.7377  1.6186 4.8165  1.9024 -1.078749      2.497764  
1 1 1 6   -27 25 f 6.0066  2.0230 0.0000  0.0000  ?       ?       0.4463  0.2879  ?       ?      6.0066  2.0230 ?              ?         
1 1 1 6   -27 26 o 5.4657  1.0787 0.1581  0.2084  0.7903  0.2628  -0.9128 0.3421  8.1976  1.6611 2.7337  1.3766 5.463927       2.157384  
1 1 1 6   -26 0  o 18.797  1.5019 3.0844  0.3362  2.9527  0.3514  4.5115  1.1569  17.100  1.0275 20.495  2.8225 -3.394951      3.003737  
1 1 1 6   -26 1  o 17.830  1.0132 3.2069  0.3613  3.2069  0.3613  ?       ?       17.830  1.0132 ?       ?      ?              ?         
1 1 1 6   -26 2  o 20.791  0.8165 4.2186  0.3263  3.8618  0.4019  4.9088  0.5590  19.568  1.0268 22.013  1.2697 -2.444706      1.632957  
1 1 1 6   -26 3  o 13.087  1.0338 1.7272  0.2706  1.7272  0.2706  ?       ?       13.087  1.0338 ?       ?      ?              ?         
1 1 1 6   -26 5  o 17.485  0.9751 3.0804  0.3410  3.0804  0.3410  ?       ?       17.485  0.9751 ?       ?      ?              ?         
1 1 1 6   -26 6  o 23.333  1.0928 5.4957  0.5099  5.4957  0.5099  ?       ?       23.333  1.0928 ?       ?      ?              ?         
1 1 1 6   -26 7  o 9.3072  0.9709 0.0000  0.0000  ?       ?       0.8727  0.1807  ?       ?      9.3072  0.9709 ?              ?         
1 1 1 6   -26 8  o 14.566  0.6737 2.0705  0.1931  2.5822  0.3068  1.7346  0.2486  16.010  0.9583 13.123  0.9471 2.887098       1.347320  
1 1 1 6   -26 9  o 6.1921  1.0495 0.3651  0.1126  0.4915  0.2366  0.3282  0.1280  6.7935  1.7352 5.5908  1.1809 1.202724       2.098909  
1 1 1 6   -26 10 o 24.342  1.0683 6.0471  0.5194  6.1477  0.7564  5.9573  0.7145  24.522  1.5424 24.161  1.4786 0.3613491      2.136623  
1 1 1 6   -26 11 o 13.243  0.7241 1.7134  0.1850  1.9903  0.3139  1.5660  0.2290  14.023  1.1193 12.463  0.9189 1.559937       1.448211  
1 1 1 6   -26 12 o 11.079  0.7027 1.0825  0.1432  1.6813  0.2779  0.8657  0.1672  12.891  1.0777 9.2661  0.9020 3.624917       1.405398  
1 1 1 6   -26 13 o 13.637  1.0842 1.8846  0.2957  1.8846  0.2957  ?       ?       13.637  1.0842 ?       ?      ?              ?         
1 1 1 6   -26 14 o 7.5240  1.3725 0.5969  0.1989  0.5969  0.1989  ?       ?       7.5240  1.3725 ?       ?      ?              ?         
1 1 1 6   -26 15 o 8.1800  0.8384 0.0000  0.0000  ?       ?       0.6761  0.1372  ?       ?      8.1800  0.8384 ?              ?         
1 1 1 6   -26 16 o 8.3060  0.8808 0.0000  0.0000  ?       ?       0.6985  0.1463  ?       ?      8.3060  0.8808 ?              ?         
1 1 1 6   -26 17 o 14.300  0.9381 0.0000  0.0000  ?       ?       2.0745  0.2683  ?       ?      14.300  0.9381 ?              ?         
1 1 1 6   -26 18 o 6.0037  1.2424 0.0000  0.0000  ?       ?       0.3847  0.1441  ?       ?      6.0037  1.2424 ?              ?         
1 1 1 6   -26 19 o 8.1838  0.9811 0.0000  0.0000  ?       ?       0.6863  0.1606  ?       ?      8.1838  0.9811 ?              ?         
1 1 1 6   -26 21 o 6.3935  1.4588 0.0000  0.0000  ?       ?       0.4490  0.1825  ?       ?      6.3935  1.4588 ?              ?         
1 1 1 6   -26 22 o 5.1454  0.8363 0.1019  0.1441  0.6794  0.1991  -0.5336 0.2088  8.0385  1.2382 2.2522  1.1245 5.786312       1.672653  
1 1 1 6   -26 23 o 7.5176  1.6243 0.0000  0.0000  ?       ?       0.6386  0.2373  ?       ?      7.5176  1.6243 ?              ?         
1 1 1 6   -26 25 o 3.4639  1.5736 -0.0799 0.2374  -0.0799 0.2374  ?       ?       3.4639  1.5736 ?       ?      ?              ?         
1 1 1 6   -26 26 o 3.9282  1.1553 -0.0891 0.1949  0.2838  0.2411  -0.7922 0.3310  5.0592  1.8392 2.7971  1.3986 2.262073       2.310541  
1 1 1 6   -26 27 o 3.9795  1.1999 -0.1075 0.2091  0.2733  0.2643  -0.7456 0.3421  5.0404  1.9086 2.9186  1.4547 2.121807       2.399789  
1 1 1 6   -25 0  o 8.5972  1.1131 0.0000  0.0000  ?       ?       0.7455  0.1914  ?       ?      8.5972  1.1131 ?              ?         
1 1 1 6   -25 1  o 17.672  1.0433 3.1456  0.3687  3.1456  0.3687  ?       ?       17.672  1.0433 ?       ?      ?              ?         
1 1 1 6   -25 2  o 14.623  0.8936 2.0742  0.2381  2.3728  0.4523  1.9597  0.2801  15.293  1.4787 13.952  1.0038 1.341043       1.787228  
1 1 1 6   -25 3  o 10.075  1.0634 1.0911  0.1849  0.9415  0.3388  1.1545  0.2206  9.4420  1.8606 10.707  1.0300 -1.265402      2.126707  
1 1 1 6   -25 4  o 5.7702  1.1112 0.3625  0.1317  0.2586  0.2220  0.4190  0.1636  5.2228  1.7762 6.3176  1.3356 -1.094812      2.222330  
1 1 1 6   -25 5  o 39.737  1.7165 16.096  1.3642  16.096  1.3642  ?       ?       39.737  1.7165 ?       ?      ?              ?         
1 1 1 6   -25 6  o 27.998  1.2562 7.9204  0.7034  7.9204  0.7034  ?       ?       27.998  1.2562 ?       ?      ?              ?         
1 1 1 6   -25 7  o 23.693  1.1001 5.6584  0.5213  5.6584  0.5213  ?       ?       23.693  1.1001 ?       ?      ?              ?         
1 1 1 6   -25 8  o 8.4037  1.0186 0.0000  0.0000  ?       ?       0.7111  0.1712  ?       ?      8.4037  1.0186 ?              ?         
1 1 1 6   -25 9  o 17.235  0.6902 2.9980  0.2372  3.1997  0.3318  2.7870  0.3394  17.835  0.9301 16.635  1.0201 1.199915       1.380435  
1 1 1 6   -25 10 o 15.887  0.6597 2.5459  0.2091  2.6398  0.2889  2.4426  0.3029  16.200  0.8917 15.574  0.9725 0.6254883      1.319413  
1 1 1 6   -25 11 o 26.880  1.1898 7.3073  0.6396  7.3073  0.6396  ?       ?       26.880  1.1898 ?       ?      ?              ?         
1 1 1 6   -25 12 o 10.166  0.9100 1.0403  0.1850  1.0403  0.1850  ?       ?       10.166  0.9100 ?       ?      ?              ?         
1 1 1 6   -25 13 o 13.503  0.6078 1.8350  0.1641  1.8428  0.2326  1.8272  0.2316  13.532  0.8596 13.474  0.8595 0.5749130E-01  1.215576  
1 1 1 6   -25 14 o 12.404  0.5886 1.5410  0.1456  1.6859  0.2147  1.4176  0.1982  12.941  0.8297 11.866  0.8351 1.075015       1.177143  
1 1 1 6   -25 15 o 9.9423  0.8948 0.9968  0.1779  0.9968  0.1779  ?       ?       9.9423  0.8948 ?       ?      ?              ?         
1 1 1 6   -25 16 o 12.694  0.5963 1.6244  0.1513  1.5972  0.2092  1.6541  0.2189  12.584  0.8314 12.803  0.8550 -0.2193317     1.192569  
1 1 1 6   -25 17 o 4.6840  1.3005 0.0000  0.0000  ?       ?       0.2317  0.1261  ?       ?      4.6840  1.3005 ?              ?         
1 1 1 6   -25 18 o 23.949  0.8367 5.8655  0.3967  5.8658  0.5252  5.8651  0.6053  23.988  1.0946 23.910  1.2657 0.7782555E-01  1.673375  
1 1 1 6   -25 19 o 8.2303  0.9329 0.0000  0.0000  ?       ?       0.6874  0.1536  ?       ?      8.2303  0.9329 ?              ?         
1 1 1 6   -25 20 o 13.042  0.9727 0.0000  0.0000  ?       ?       1.7394  0.2537  ?       ?      13.042  0.9727 ?              ?         
1 1 1 6   -25 23 o 5.8170  0.8907 0.1228  0.1537  -0.3768 0.1968  0.9023  0.2459  2.4043  1.1830 9.2296  1.3320 -6.825308      1.781458  
1 1 1 6   -25 26 o 4.8879  1.3096 0.1105  0.1933  -0.1357 0.2458  0.5099  0.3131  3.3589  1.5525 6.4168  2.1094 -3.057850      2.619146  
1 1 1 6   -25 27 o 5.3115  1.3001 0.3017  0.2050  0.5455  0.2546  -0.1473 0.3455  6.6748  1.8463 3.9483  1.8309 2.726425       2.600200  
1 1 1 6   -24 0  o 9.5862  0.8516 0.8988  0.1580  1.0331  0.2655  0.8251  0.1966  10.118  1.3121 9.0546  1.0859 1.063056       1.703161  
1 1 1 6   -24 1  o 19.173  0.7745 3.6875  0.2963  4.0413  0.4308  3.3697  0.4083  20.045  1.0746 18.300  1.1155 1.745129       1.548905  
1 1 1 6   -24 2  o 48.999  2.1142 24.530  2.0719  24.530  2.0719  ?       ?       48.999  2.1142 ?       ?      ?              ?         
1 1 1 6   -24 3  o 18.854  0.7517 3.5751  0.2831  3.8024  0.4027  3.3530  0.3981  19.450  1.0353 18.259  1.0902 1.190771       1.503427  
1 1 1 6   -24 4  o 23.239  1.1033 5.4320  0.5128  5.4320  0.5128  ?       ?       23.239  1.1033 ?       ?      ?              ?         
1 1 1 6   -24 5  o 28.974  0.9714 8.4667  0.5593  8.4309  0.7494  8.5118  0.8405  28.920  1.2956 29.029  1.4477 -0.1095715     1.942787  
1 1 1 6   -24 6  o 8.3129  0.7903 0.6636  0.1283  0.8649  0.2102  0.5440  0.1620  9.2716  1.1335 7.3542  1.1016 1.917371       1.580607  
1 1 1 6   -24 7  o 13.499  0.9111 1.8295  0.2460  1.8295  0.2460  ?       ?       13.499  0.9111 ?       ?      ?              ?         
1 1 1 6   -24 8  o 14.475  0.6674 2.0502  0.1904  2.6136  0.2956  1.6507  0.2489  16.133  0.9160 12.817  0.9709 3.315082       1.334831  
1 1 1 6   -24 9  f 22.540  1.0378 5.1105  0.4678  5.1105  0.4678  ?       ?       22.540  1.0378 ?       ?      ?              ?         
1 1 1 6   -24 10 o 34.544  1.4858 12.094  1.0265  12.094  1.0265  ?       ?       34.544  1.4858 ?       ?      ?              ?         
1 1 1 6   -24 12 o 17.400  0.6718 3.0548  0.2330  3.3121  0.3272  2.7903  0.3318  18.151  0.9014 16.649  0.9964 1.501102       1.343639  
1 1 1 6   -24 13 o 23.221  1.0488 5.4343  0.4871  5.4343  0.4871  ?       ?       23.221  1.0488 ?       ?      ?              ?         
1 1 1 6   -24 14 o 16.545  0.8535 2.7532  0.2824  2.7532  0.2824  ?       ?       16.545  0.8535 ?       ?      ?              ?         
1 1 1 6   -24 15 o 11.822  0.8163 1.4052  0.1930  1.4052  0.1930  ?       ?       11.822  0.8163 ?       ?      ?              ?         
1 1 1 6   -24 16 o 12.903  0.8113 1.6755  0.2094  1.6755  0.2094  ?       ?       12.903  0.8113 ?       ?      ?              ?         
1 1 1 6   -24 17 o 10.490  0.8748 1.1093  0.1835  1.1093  0.1835  ?       ?       10.490  0.8748 ?       ?      ?              ?         
1 1 1 6   -24 18 o 8.2638  0.9559 0.6910  0.1580  0.6910  0.1580  ?       ?       8.2638  0.9559 ?       ?      ?              ?         
1 1 1 6   -24 20 o 21.125  0.7891 4.5733  0.3282  4.6765  0.4308  4.4307  0.5065  21.450  1.0043 20.800  1.2175 0.6497841      1.578286  
1 1 1 6   -24 21 o 3.2982  0.9497 -0.0406 0.1139  -0.2276 0.1576  0.1638  0.1648  2.3585  1.1352 4.2378  1.5227 -1.879334      1.899306  
1 1 1 6   -24 22 o 7.2271  0.9934 0.5574  0.1377  0.4827  0.1824  0.6564  0.2099  6.6570  1.4129 7.7973  1.3968 -1.140313      1.986810  
1 1 1 6   -24 23 o 6.0103  1.6246 0.4000  0.2000  0.4000  0.2000  ?       ?       6.0103  1.6246 ?       ?      ?              ?         
1 1 1 6   -24 24 o 6.8945  1.6471 0.5364  0.2243  0.5364  0.2243  ?       ?       6.8945  1.6471 ?       ?      ?              ?         
1 1 1 6   -24 25 o 7.6418  1.9362 0.0000  0.0000  ?       ?       0.6852  0.2964  ?       ?      7.6418  1.9362 ?              ?         
1 1 1 6   -24 26 o 5.5862  1.8531 0.3512  0.2416  0.3512  0.2416  ?       ?       5.5862  1.8531 ?       ?      ?              ?         
1 1 1 6   -24 27 o 4.2730  1.2654 0.0688  0.1972  0.2328  0.2377  -0.2931 0.3530  4.8218  1.8143 3.7243  1.7643 1.097479       2.530736  
1 1 1 6   -24 28 o 2.9096  1.4154 -0.3771 0.2622  -0.3771 0.2622  ?       ?       2.9096  1.4154 ?       ?      ?              ?         
1 1 1 6   -23 0  o 9.4008  1.3756 0.8905  0.2586  0.8905  0.2586  ?       ?       9.4008  1.3756 ?       ?      ?              ?         
1 1 1 6   -23 1  o 58.250  2.4920 34.737  2.9032  34.737  2.9032  ?       ?       58.250  2.4920 ?       ?      ?              ?         
1 1 1 6   -23 2  o 55.837  1.7128 31.406  1.8949  35.112  2.9345  28.755  2.4816  58.582  2.5046 53.092  2.3371 5.490379       3.425665  
1 1 1 6   -23 3  o 39.509  1.2343 15.754  0.9745  16.615  1.4101  14.967  1.3482  40.542  1.7391 38.475  1.7520 2.066376       2.468563  
1 1 1 6   -23 4  o 42.739  1.8327 18.485  1.5666  18.485  1.5666  ?       ?       42.739  1.8327 ?       ?      ?              ?         
1 1 1 6   -23 5  o 66.034  2.0225 44.610  2.6599  47.828  3.9896  42.036  3.5687  68.119  2.9284 63.949  2.7903 4.169765       4.044922  
1 1 1 6   -23 6  o 25.810  1.1680 6.6950  0.6029  6.6950  0.6029  ?       ?       25.810  1.1680 ?       ?      ?              ?         
1 1 1 6   -23 7  o 27.075  0.9014 7.3432  0.4868  8.1195  0.7136  6.6673  0.6658  28.410  1.2559 25.740  1.2934 2.670246       1.802802  
1 1 1 6   -23 8  f 43.997  1.6175 19.953  1.3664  20.501  1.7227  19.024  2.2437  44.953  1.9161 43.041  2.6064 1.911518       3.234970  
1 1 1 6   -23 9  o 47.185  2.8948 23.058  2.7318  23.058  2.7318  ?       ?       47.185  2.8948 ?       ?      ?              ?         
1 1 1 6   -23 10 o 20.822  1.3693 4.1800  0.4891  3.9766  0.5564  4.8706  1.0254  19.851  1.4015 21.792  2.3528 -1.940334      2.738576  
1 1 1 6   -23 11 o 25.963  1.5285 6.8080  0.7677  9.4878  1.1569  4.6995  1.0262  30.540  1.8941 21.385  2.3994 9.155516       3.056940  
1 1 1 6   -23 12 o 8.9635  1.9189 0.7872  0.2768  0.7917  0.2934  0.7506  0.8342  8.6805  1.7515 9.2465  3.4148 -0.5659475     3.837841  
1 1 1 6   -23 13 o 17.265  1.7337 3.5663  0.4727  4.0444  0.5560  2.3195  0.8980  19.994  1.3905 14.536  3.1763 5.457770       3.467350  
1 1 1 6   -23 14 o 19.517  2.4513 0.0000  0.0000  ?       ?       3.9597  0.9568  ?       ?      19.517  2.4513 ?              ?         
1 1 1 6   -23 15 o 26.497  1.2693 7.7262  0.6150  9.0418  0.7764  5.5103  1.0077  29.896  1.2986 23.098  2.1813 6.798164       2.538557  
1 1 1 6   -23 16 o 15.391  1.6168 3.0472  0.2923  3.2370  0.3145  1.8427  0.7923  17.937  0.8767 12.845  3.1125 5.091651       3.233603  
1 1 1 6   -23 17 o 9.5414  3.2547 0.0000  0.0000  ?       ?       0.9504  0.7453  ?       ?      9.5414  3.2547 ?              ?         
1 1 1 6   -23 18 o 15.943  1.2927 2.5290  0.2499  2.5045  0.2635  2.7487  0.7885  15.772  0.8354 16.114  2.4466 -0.3418369     2.585303  
1 1 1 6   -23 19 o 22.276  2.1369 0.0000  0.0000  ?       ?       5.2320  0.9520  ?       ?      22.276  2.1369 ?              ?         
1 1 1 6   -23 20 o 4.7356  2.3160 0.0000  0.0000  ?       ?       -1.2263 0.7322  ?       ?      4.7356  2.3160 ?              ?         
1 1 1 6   -23 21 o 7.6530  1.6410 0.5615  0.1676  0.5604  0.1727  0.5783  0.6950  7.4053  1.1659 7.9008  3.0680 -0.4955359     3.282041  
1 1 1 6   -23 22 o 14.195  2.7436 0.0000  0.0000  ?       ?       2.3639  0.7511  ?       ?      14.195  2.7436 ?              ?         
1 1 1 6   -23 23 o 3.8237  1.2752 -0.1004 0.1861  0.0208  0.1922  -1.9056 0.7418  3.5871  1.5267 4.0602  2.0430 -0.4731379     2.550470  
1 1 1 6   -23 24 f 5.9335  0.9881 0.3529  0.1652  0.7735  0.2160  -0.2407 0.2566  8.6158  1.2534 3.2512  1.5278 5.364612       1.976146  
1 1 1 6   -23 25 o 6.1352  1.3364 0.4118  0.1765  0.3429  0.2242  0.5241  0.2863  5.5593  1.7831 6.7111  1.9912 -1.151744      2.672836  
1 1 1 6   -23 26 f 4.3452  1.1548 -0.0629 0.1993  0.4082  0.2453  -0.9783 0.3419  5.9689  1.8581 2.7214  1.3716 3.247541       2.309521  
1 1 1 6   -23 27 o 3.0735  1.5243 0.0000  0.0000  ?       ?       -0.7227 0.3538  ?       ?      3.0735  1.5243 ?              ?         
1 1 1 6   -23 29 o 3.2641  1.5367 -0.2105 0.2619  -0.2105 0.2619  ?       ?       3.2641  1.5367 ?       ?      ?              ?         
1 1 1 6   -22 0  o 39.324  1.2374 15.471  0.9690  17.104  1.4533  14.163  1.3003  41.174  1.7648 37.473  1.7350 3.701023       2.474796  
1 1 1 6   -22 1  f 55.879  1.6964 31.635  1.8927  33.175  2.7762  30.297  2.5871  57.136  2.4295 54.622  2.3682 2.513573       3.392747  
1 1 1 6   -22 2  o 36.184  1.3798 13.229  0.9582  13.215  1.5966  13.236  1.1979  36.118  2.2103 36.250  1.6523 -0.1318207     2.759637  
1 1 1 6   -22 3  o 25.579  1.4372 5.4611  0.5871  4.8230  0.6424  8.6971  1.4466  21.900  1.4666 29.258  2.4721 -7.358549      2.874361  
1 1 1 6   -22 4  o 42.339  1.9318 17.931  1.6202  21.089  2.5051  15.660  2.1243  45.478  2.7542 39.201  2.7095 6.277020       3.863519  
1 1 1 6   -22 5  o 48.959  1.8681 24.847  1.7398  25.958  2.1800  22.897  2.8875  50.643  2.1524 47.276  3.0539 3.366867       3.736155  
1 1 1 6   -22 6  o 47.590  1.4437 22.894  1.3739  23.402  1.9621  22.406  1.9245  48.108  2.0393 47.071  2.0442 1.036373       2.887467  
1 1 1 6   -22 7  o 16.075  0.9141 2.5899  0.2939  2.5899  0.2939  ?       ?       16.075  0.9141 ?       ?      ?              ?         
1 1 1 6   -22 8  o 25.501  0.9551 6.5845  0.4707  6.7272  0.5971  6.3502  0.7648  25.887  1.1533 25.116  1.5226 0.7715874      1.910114  
1 1 1 6   -22 9  o 22.848  0.8043 5.2397  0.3630  5.2319  0.4771  5.2503  0.5593  22.835  1.0447 22.861  1.2231 -0.2603912E-01 1.608532  
1 1 1 6   -22 10 o 20.065  0.7182 4.0380  0.2875  4.4268  0.4126  3.6707  0.4010  21.006  0.9821 19.124  1.0483 1.882233       1.436440  
1 1 1 6   -22 11 o 36.488  1.5533 13.433  1.1335  13.433  1.1335  ?       ?       36.488  1.5533 ?       ?      ?              ?         
1 1 1 6   -22 12 o 22.137  1.0011 4.9206  0.4432  4.9206  0.4432  ?       ?       22.137  1.0011 ?       ?      ?              ?         
1 1 1 6   -22 13 o 25.540  1.1225 6.5614  0.5734  6.5614  0.5734  ?       ?       25.540  1.1225 ?       ?      ?              ?         
1 1 1 6   -22 14 o 17.021  0.8484 2.9073  0.2888  2.9073  0.2888  ?       ?       17.021  0.8484 ?       ?      ?              ?         
1 1 1 6   -22 15 o 28.981  1.2530 8.4788  0.7263  8.4788  0.7263  ?       ?       28.981  1.2530 ?       ?      ?              ?         
1 1 1 6   -22 16 o 8.8626  0.8461 0.7892  0.1500  0.7892  0.1500  ?       ?       8.8626  0.8461 ?       ?      ?              ?         
1 1 1 6   -22 17 o 28.481  1.2384 8.2039  0.7054  8.2039  0.7054  ?       ?       28.481  1.2384 ?       ?      ?              ?         
1 1 1 6   -22 18 o 11.967  0.5706 1.4397  0.1365  1.4480  0.1896  1.4309  0.1965  12.004  0.7898 11.930  0.8237 0.7369423E-01  1.141163  
1 1 1 6   -22 19 o 9.5320  0.8646 0.0000  0.0000  ?       ?       0.9151  0.1648  ?       ?      9.5320  0.8646 ?              ?         
1 1 1 6   -22 20 o 22.730  1.0490 5.2309  0.4769  5.2309  0.4769  ?       ?       22.730  1.0490 ?       ?      ?              ?         
1 1 1 6   -22 21 o 5.4166  0.9956 0.2962  0.1194  0.5035  0.1747  0.1148  0.1635  6.9041  1.3127 3.9290  1.4972 2.975044       1.991194  
1 1 1 6   -22 22 o 11.576  0.8998 1.3576  0.2083  1.3576  0.2083  ?       ?       11.576  0.8998 ?       ?      ?              ?         
1 1 1 6   -22 23 o 4.0433  1.3449 -0.0483 0.1758  0.0368  0.1806  -1.5958 0.7702  3.5945  1.5023 4.4921  2.2311 -0.8975999     2.689770  
1 1 1 6   -22 24 o 4.0968  1.6278 0.1125  0.1990  0.1125  0.1990  ?       ?       4.0968  1.6278 ?       ?      ?              ?         
1 1 1 6   -22 26 o 4.7600  1.7924 0.2085  0.2321  0.2085  0.2321  ?       ?       4.7600  1.7924 ?       ?      ?              ?         
1 1 1 6   -22 27 o 5.7862  1.4831 0.2190  0.2060  0.0573  0.2373  0.7150  0.4155  4.0242  1.7038 7.5483  2.4280 -3.524086      2.966210  
1 1 1 6   -22 28 o 5.7677  1.6815 0.2995  0.3162  0.1977  0.4654  0.3868  0.4309  5.5028  2.3598 6.0325  2.3960 -0.5297155     3.362976  
1 1 1 6   -22 29 o 8.2022  1.3276 0.3058  0.3716  -1.3134 0.5166  2.0420  0.5349  3.3517  1.6886 13.053  2.0490 -9.700890      2.655123  
1 1 1 6   -22 30 o 9.1046  1.4365 0.1391  0.3986  2.8980  0.7029  -1.1690 0.4840  14.934  2.3533 3.2755  1.6482 11.65829       2.873061  
1 1 1 6   -21 0  o 65.897  1.9880 44.082  2.6199  44.506  3.7167  43.664  3.6937  66.213  2.8066 65.580  2.8162 0.6328430      3.975904  
1 1 1 6   -21 1  o 11.664  1.0139 0.0000  0.0000  ?       ?       1.3630  0.2365  ?       ?      11.664  1.0139 ?              ?         
1 1 1 6   -21 2  o 41.900  1.2974 17.606  1.0855  18.769  1.5894  16.589  1.4860  43.193  1.8399 40.608  1.8297 2.585030       2.594806  
1 1 1 6   -21 3  o 14.917  0.7172 2.2292  0.2139  2.2244  0.3041  2.2339  0.3011  14.901  1.0204 14.933  1.0081 -0.3225994E-01 1.434365  
1 1 1 6   -21 4  o 52.329  1.5815 27.579  1.6536  28.695  2.4027  26.576  2.2792  53.329  2.2527 51.329  2.2202 2.000298       3.162936  
1 1 1 6   -21 5  o 72.602  2.7203 52.965  3.6207  56.991  6.7044  51.307  4.3020  74.154  4.5206 71.051  3.0274 3.102730       5.440669  
1 1 1 6   -21 6  o 70.815  2.1258 50.604  2.9946  54.465  4.5279  47.603  3.9925  73.164  3.0944 68.466  2.9157 4.697647       4.251603  
1 1 1 6   -21 7  o 26.900  1.1984 7.2556  0.6447  7.2556  0.6447  ?       ?       26.900  1.1984 ?       ?      ?              ?         
1 1 1 6   -21 8  o 37.879  1.4021 14.220  0.9848  13.831  1.1807  15.111  1.7854  37.094  1.5915 38.663  2.3089 -1.569317      2.804291  
1 1 1 6   -21 9  o 32.026  1.3667 10.286  0.8712  10.908  1.3110  9.7944  1.1658  32.880  1.9937 31.173  1.8699 1.706505       2.733349  
1 1 1 6   -21 10 o 65.314  2.8256 44.384  3.6910  44.228  5.2046  44.543  5.2352  65.201  3.9911 65.427  4.0008 -0.2253494     5.651181  
1 1 1 6   -21 11 o 46.746  1.9905 22.336  1.8609  22.340  2.6358  22.332  2.6277  46.748  2.8191 46.743  2.8108 0.5451202E-02  3.980939  
1 1 1 6   -21 12 o 12.210  0.6910 1.5040  0.1668  1.4320  0.2527  1.5595  0.2219  11.946  1.0576 12.473  0.8897 -0.5265799     1.382049  
1 1 1 6   -21 13 o 27.159  1.1625 7.4325  0.6307  7.1626  0.8673  7.7355  0.9189  26.639  1.6279 27.678  1.6600 -1.039598      2.324991  
1 1 1 6   -21 14 o 45.692  2.7766 21.533  2.5373  21.533  2.5373  ?       ?       45.692  2.7766 ?       ?      ?              ?         
1 1 1 6   -21 15 o 14.950  0.6090 2.2465  0.1806  2.2704  0.2410  2.2158  0.2727  15.045  0.8008 14.856  0.9178 0.1891890      1.218018  
1 1 1 6   -21 16 o 23.938  1.0652 5.7641  0.5100  5.7641  0.5100  ?       ?       23.938  1.0652 ?       ?      ?              ?         
1 1 1 6   -21 17 o 8.7942  0.7897 0.0000  0.0000  ?       ?       0.7765  0.1389  ?       ?      8.7942  0.7897 ?              ?         
1 1 1 6   -21 18 o 28.644  1.2428 8.2921  0.7120  8.2921  0.7120  ?       ?       28.644  1.2428 ?       ?      ?              ?         
1 1 1 6   -21 19 o 15.440  0.7970 2.3960  0.2461  2.3960  0.2461  ?       ?       15.440  0.7970 ?       ?      ?              ?         
1 1 1 6   -21 20 o 9.8945  0.6076 0.9927  0.1185  1.2014  0.1691  0.7914  0.1661  10.930  0.7736 8.8592  0.9372 2.070671       1.215219  
1 1 1 6   -21 22 o 3.2829  0.9631 -0.0481 0.1235  0.1378  0.1567  -0.3526 0.2007  4.0392  1.4816 2.5266  1.2310 1.512630       1.926294  
1 1 1 6   -21 23 o 5.7794  2.6834 0.0000  0.0000  ?       ?       -0.4486 0.7451  ?       ?      5.7794  2.6834 ?              ?         
1 1 1 6   -21 24 o 6.3688  1.0752 0.4516  0.1631  0.7674  0.2171  0.0434  0.2469  8.6112  1.2608 4.1263  1.7421 4.484952       2.150491  
1 1 1 6   -21 25 o 4.2543  1.1038 0.0133  0.1709  0.3634  0.2141  -0.6002 0.2835  5.7282  1.7267 2.7804  1.3754 2.947793       2.207512  
1 1 1 6   -21 26 o 3.0664  1.0388 -0.3759 0.1906  -0.1615 0.2405  -0.7386 0.3128  3.3216  1.5354 2.8112  1.3998 0.5103428      2.077651  
1 1 1 6   -21 27 o 3.1221  1.4713 -0.2310 0.2413  -0.2310 0.2413  ?       ?       3.1221  1.4713 ?       ?      ?              ?         
1 1 1 6   -21 30 o 4.6408  1.1986 -0.0191 0.2192  0.5208  0.2703  -1.0561 0.3746  6.4826  1.9372 2.7989  1.4122 3.683618       2.397253  
1 1 1 6   -20 0  o 90.522  2.7154 83.242  4.9072  86.687  7.2050  80.262  6.7019  92.236  3.9058 88.807  3.7733 3.428612       5.430713  
1 1 1 6   -20 1  o 83.219  2.4953 69.934  4.1390  74.173  6.1695  66.465  5.5815  85.474  3.6090 80.965  3.4469 4.509506       4.990551  
1 1 1 6   -20 2  o 31.514  1.5079 0.0000  0.0000  ?       ?       9.9568  0.9504  ?       ?      31.514  1.5079 ?              ?         
1 1 1 6   -20 3  o 73.856  3.1398 55.710  4.6348  56.854  6.6995  54.660  6.4188  74.564  4.4925 73.148  4.3875 1.415848       6.279528  
1 1 1 6   -20 4  o 40.479  1.7185 16.455  1.3879  17.039  2.0484  15.958  1.8871  41.136  2.4898 39.823  2.3694 1.313358       3.437017  
1 1 1 6   -20 6  o 70.020  2.9408 49.532  4.1183  49.532  4.1183  ?       ?       70.020  2.9408 ?       ?      ?              ?         
1 1 1 6   -20 7  o 37.213  1.6076 13.894  1.1965  13.894  1.1965  ?       ?       37.213  1.6076 ?       ?      ?              ?         
1 1 1 6   -20 8  o 46.584  1.6992 21.841  1.4911  21.766  1.8238  21.993  2.5898  46.527  1.9599 46.640  2.7763 -0.1135254     3.398425  
1 1 1 6   -20 9  o 84.340  2.5367 72.416  4.2693  75.696  6.2971  69.625  5.8081  86.068  3.6582 82.612  3.5153 3.456177       5.073421  
1 1 1 6   -20 10 o 64.670  2.7262 42.379  3.5261  42.379  3.5261  ?       ?       64.670  2.7262 ?       ?      ?              ?         
1 1 1 6   -20 11 o 37.249  1.5868 13.945  1.1821  13.945  1.1821  ?       ?       37.249  1.5868 ?       ?      ?              ?         
1 1 1 6   -20 13 o 26.416  0.8696 7.0169  0.4580  7.1467  0.6272  6.8685  0.6705  26.683  1.1753 26.149  1.2821 0.5338039      1.739297  
1 1 1 6   -20 14 o 29.640  0.9388 8.8420  0.5559  9.1219  0.7772  8.5487  0.7955  30.125  1.2900 29.154  1.3643 0.9707203      1.877617  
1 1 1 6   -20 15 o 18.388  0.6801 3.3620  0.2439  3.2589  0.3100  3.5297  0.3953  18.028  0.8598 18.749  1.0541 -0.7210979     1.360295  
1 1 1 6   -20 16 f 13.827  0.7579 1.9169  0.2096  1.9169  0.2096  ?       ?       13.827  0.7579 ?       ?      ?              ?         
1 1 1 6   -20 17 o 9.1089  0.7656 0.8321  0.1395  0.8321  0.1395  ?       ?       9.1089  0.7656 ?       ?      ?              ?         
1 1 1 6   -20 18 o 16.122  0.6133 2.5940  0.1964  3.0666  0.2898  2.1927  0.2670  17.474  0.8292 14.770  0.9040 2.704275       1.226695  
1 1 1 6   -20 19 o 21.430  0.9958 4.6232  0.4268  4.6232  0.4268  ?       ?       21.430  0.9958 ?       ?      ?              ?         
1 1 1 6   -20 20 o 21.536  0.9827 4.6737  0.4233  4.6737  0.4233  ?       ?       21.536  0.9827 ?       ?      ?              ?         
1 1 1 6   -20 23 o 6.6475  1.4702 0.4732  0.1903  0.4732  0.1903  ?       ?       6.6475  1.4702 ?       ?      ?              ?         
1 1 1 6   -20 25 o 8.7124  1.0525 0.9160  0.1983  1.7943  0.2780  0.0053  0.2831  13.215  1.0518 4.2096  1.8235 9.005564       2.105078  
1 1 1 6   -20 27 o 10.524  1.6089 0.0000  0.0000  ?       ?       1.2013  0.3386  ?       ?      10.524  1.6089 ?              ?         
1 1 1 6   -20 28 f 5.6018  1.3240 0.3416  0.2039  0.5475  0.2501  -0.0659 0.3519  6.8793  1.7979 4.3243  1.9442 2.554984       2.648087  
1 1 1 6   -20 29 o 9.9081  1.1675 0.7943  0.2218  0.1779  0.2593  2.4784  0.4286  4.6704  1.8574 15.146  1.4149 -10.47528      2.334911  
1 1 1 6   -20 30 o 3.5213  1.1878 -0.3770 0.2140  -0.5445 0.2637  -0.0541 0.3662  2.6698  1.3221 4.3729  1.9737 -1.703086      2.375600  
1 1 1 6   -20 31 o 3.8353  1.8283 0.0000  0.0000  ?       ?       -0.3041 0.3848  ?       ?      3.8353  1.8283 ?              ?         
1 1 1 6   -19 0  o 47.775  2.0246 22.954  1.9325  22.146  2.6600  23.857  2.8125  46.890  2.8364 48.660  2.8899 -1.770348      4.049261  
1 1 1 6   -19 1  o 10.514  1.3077 1.1070  0.2750  1.1070  0.2750  ?       ?       10.514  1.3077 ?       ?      ?              ?         
1 1 1 6   -19 2  o 83.639  2.4940 70.612  4.1690  72.482  6.0329  68.902  5.7678  84.690  3.5618 82.589  3.4919 2.101234       4.987927  
1 1 1 6   -19 3  o 48.834  1.4780 23.552  1.4282  26.541  2.2260  21.461  1.8621  51.419  2.1646 46.249  2.0131 5.169834       2.955973  
1 1 1 6   -19 4  o 36.519  1.5836 13.364  1.1566  13.364  1.1566  ?       ?       36.519  1.5836 ?       ?      ?              ?         
1 1 1 6   -19 6  o 44.322  1.3437 19.660  1.1896  20.692  1.7371  18.748  1.6324  45.414  1.9125 43.230  1.8880 2.183578       2.687448  
1 1 1 6   -19 7  o 65.080  1.9371 42.623  2.5202  43.695  3.6315  41.626  3.5003  65.866  2.7567 64.293  2.7221 1.572670       3.874196  
1 1 1 6   -19 8  f 22.129  1.0229 4.9022  0.4527  4.9022  0.4527  ?       ?       22.129  1.0229 ?       ?      ?              ?         
1 1 1 6   -19 9  o 32.042  1.3758 10.288  0.8817  10.288  0.8817  ?       ?       32.042  1.3758 ?       ?      ?              ?         
1 1 1 6   -19 10 o 52.900  2.2199 28.151  2.3487  28.151  2.3487  ?       ?       52.900  2.2199 ?       ?      ?              ?         
1 1 1 6   -19 11 o 11.257  0.8324 0.0000  0.0000  ?       ?       1.2686  0.1874  ?       ?      11.257  0.8324 ?              ?         
1 1 1 6   -19 12 o 20.505  0.7251 4.2195  0.2944  4.2657  0.3911  4.1591  0.4474  20.637  0.9475 20.372  1.0980 0.2650528      1.450299  
1 1 1 6   -19 14 o 33.468  1.4386 11.258  0.9629  11.258  0.9629  ?       ?       33.468  1.4386 ?       ?      ?              ?         
1 1 1 6   -19 16 o 17.620  0.8283 3.1120  0.2919  3.1120  0.2919  ?       ?       17.620  0.8283 ?       ?      ?              ?         
1 1 1 6   -19 17 o 14.110  0.7404 1.9955  0.2089  1.9955  0.2089  ?       ?       14.110  0.7404 ?       ?      ?              ?         
1 1 1 6   -19 18 f 7.4801  0.7961 0.0000  0.0000  ?       ?       0.5612  0.1191  ?       ?      7.4801  0.7961 ?              ?         
1 1 1 6   -19 19 o 4.4810  0.6693 0.0824  0.0898  -0.2387 0.1193  0.5030  0.1366  1.8901  0.9271 7.0718  0.9655 -5.181732      1.338524  
1 1 1 6   -19 20 o 24.775  0.8270 6.1919  0.4089  6.7477  0.5865  5.6658  0.5705  25.863  1.1338 23.686  1.2044 2.177160       1.654080  
1 1 1 6   -19 21 o 12.251  0.9861 0.0000  0.0000  ?       ?       1.5123  0.2416  ?       ?      12.251  0.9861 ?              ?         
1 1 1 6   -19 22 o 18.235  0.7164 3.2791  0.2521  3.0749  0.3131  3.6549  0.4248  17.467  0.8964 19.003  1.1177 -1.535482      1.432756  
1 1 1 6   -19 23 o 12.308  0.9260 1.5309  0.2279  1.5309  0.2279  ?       ?       12.308  0.9260 ?       ?      ?              ?         
1 1 1 6   -19 24 o 4.8261  1.8943 0.0000  0.0000  ?       ?       0.1615  0.2664  ?       ?      4.8261  1.8943 ?              ?         
1 1 1 6   -19 25 o 3.9975  1.2158 -0.0145 0.1717  -0.0752 0.2180  0.0847  0.2787  3.4537  1.5421 4.5412  1.8800 -1.087502      2.431550  
1 1 1 6   -19 26 o 8.8003  1.1159 0.6400  0.1871  0.2140  0.2208  1.7211  0.3518  4.7961  1.7587 12.805  1.3739 -8.008430      2.231747  
1 1 1 6   -19 27 o 8.6845  1.3798 0.7933  0.2397  0.7933  0.2397  ?       ?       8.6845  1.3798 ?       ?      ?              ?         
1 1 1 6   -19 28 o 5.0051  1.4046 0.2016  0.2117  0.2796  0.2641  0.0615  0.3539  5.2651  1.9241 4.7452  2.0469 0.5199041      2.809271  
1 1 1 6   -19 29 o 19.957  1.4863 4.3171  0.5932  4.3171  0.5932  ?       ?       19.957  1.4863 ?       ?      ?              ?         
1 1 1 6   -19 30 o 4.8058  1.4428 0.1299  0.2488  0.2972  0.2741  -0.6545 0.5935  5.2501  1.9536 4.3616  2.1237 0.8884807      2.885576  
1 1 1 6   -19 31 o 6.7625  1.6819 0.5616  0.2390  0.5462  0.2602  0.6450  0.6051  6.6727  1.8733 6.8523  2.7939 -0.1796889     3.363755  
1 1 1 6   -18 0  o 129.706 3.8764 171.122 10.053  173.843 14.432  168.558 14.011  130.691 5.5214 128.721 5.4423 1.969742       7.752713  
1 1 1 6   -18 1  o 97.825  2.9063 96.012  5.6578  102.661 8.5315  90.792  7.5590  100.800 4.2319 94.849  3.9848 5.950912       5.812667  
1 1 1 6   -18 2  o 50.427  1.5202 25.107  1.5170  28.152  2.3635  22.974  1.9783  52.982  2.2305 47.872  2.0662 5.109722       3.040430  
1 1 1 6   -18 3  o 90.515  2.6884 82.173  4.8466  87.355  7.2652  78.018  6.5057  93.052  3.9038 87.978  3.6974 5.073822       5.376827  
1 1 1 6   -18 4  o 49.924  1.4996 24.895  1.4936  26.300  2.2094  23.713  2.0268  51.214  2.1570 48.635  2.0837 2.579613       2.999132  
1 1 1 6   -18 6  o 68.913  2.0473 47.080  2.7930  52.163  4.3404  43.488  3.6489  72.031  3.0129 65.796  2.7729 6.235374       4.094666  
1 1 1 6   -18 7  o 73.897  2.2000 54.926  3.2501  54.355  4.5213  55.537  4.6751  73.505  3.0755 74.290  3.1465 -0.7846832     4.399922  
1 1 1 6   -18 8  o 27.646  1.2128 7.6514  0.6706  7.6514  0.6706  ?       ?       27.646  1.2128 ?       ?      ?              ?         
1 1 1 6   -18 9  o 7.7817  1.1485 0.6062  0.1787  0.6062  0.1787  ?       ?       7.7817  1.1485 ?       ?      ?              ?         
1 1 1 6   -18 10 o 39.761  1.6778 15.851  1.3342  15.851  1.3342  ?       ?       39.761  1.6778 ?       ?      ?              ?         
1 1 1 6   -18 12 o 21.360  0.7248 4.5116  0.3077  5.1578  0.4667  4.0146  0.4093  22.696  1.0281 20.024  1.0220 2.672533       1.449645  
1 1 1 6   -18 13 o 59.030  1.7640 34.933  2.0719  37.574  3.1276  32.868  2.7658  60.988  2.5641 57.072  2.4231 3.915760       3.527926  
1 1 1 6   -18 14 o 27.861  1.0910 7.7196  0.5831  8.0646  0.9835  7.5326  0.7241  28.320  1.7364 27.401  1.3213 0.9181976      2.181949  
1 1 1 6   -18 15 o 40.283  1.4974 16.371  1.1449  16.466  1.9573  16.322  1.4116  40.307  2.4280 40.258  1.7531 0.4845047E-01  2.994730  
1 1 1 6   -18 16 o 37.224  2.2497 14.054  1.6749  14.054  1.6749  ?       ?       37.224  2.2497 ?       ?      ?              ?         
1 1 1 6   -18 17 o 7.6934  1.5269 0.7176  0.2351  0.8463  0.2522  -0.1342 0.6487  9.1701  1.3751 6.2167  2.7266 2.953472       3.053718  
1 1 1 6   -18 18 o 6.5170  1.6917 0.0298  0.2111  -0.0823 0.2239  0.9302  0.6346  3.5419  1.5730 9.4920  2.9954 -5.950106      3.383324  
1 1 1 6   -18 19 o 33.574  1.5298 10.359  0.9333  8.9392  1.0827  14.466  1.8411  29.659  1.8252 37.488  2.4555 -7.829006      3.059612  
1 1 1 6   -18 20 o 17.026  1.5932 3.3398  0.4603  5.0198  0.6382  1.5184  0.6645  22.258  1.4336 11.793  2.8457 10.46486       3.186370  
1 1 1 6   -18 21 o 27.768  2.0614 0.0000  0.0000  ?       ?       7.9468  1.1448  ?       ?      27.768  2.0614 ?              ?         
1 1 1 6   -18 22 o 15.461  2.2300 0.0000  0.0000  ?       ?       2.4873  0.6896  ?       ?      15.461  2.2300 ?              ?         
1 1 1 6   -18 24 o 5.3560  2.4458 0.0000  0.0000  ?       ?       -0.2971 0.5888  ?       ?      5.3560  2.4458 ?              ?         
1 1 1 6   -18 25 o 6.6768  2.7654 0.0000  0.0000  ?       ?       0.2530  0.6034  ?       ?      6.6768  2.7654 ?              ?         
1 1 1 6   -18 26 o 8.1156  1.4924 0.7113  0.2332  0.7113  0.2332  ?       ?       8.1156  1.4924 ?       ?      ?              ?         
1 1 1 6   -18 27 o 4.5078  1.7465 0.1635  0.2250  0.1635  0.2250  ?       ?       4.5078  1.7465 ?       ?      ?              ?         
1 1 1 6   -18 28 o 4.2536  1.1785 -0.0124 0.1945  0.3311  0.2338  -0.7850 0.3507  5.5028  1.8230 3.0044  1.4940 2.498485       2.356987  
1 1 1 6   -18 29 o 6.1498  1.2883 0.2297  0.1959  -0.0816 0.2361  0.9177  0.3510  3.5000  1.5820 8.7995  2.0337 -5.299438      2.576570  
1 1 1 6   -18 30 o 7.3192  1.7265 0.6216  0.2489  0.6216  0.2489  ?       ?       7.3192  1.7265 ?       ?      ?              ?         
1 1 1 6   -18 31 o 4.4350  1.4363 -0.2230 0.2299  -0.3748 0.2584  0.3545  0.5040  2.8986  1.4085 5.9715  2.5035 -3.072871      2.872522  
1 1 1 6   -17 0  o 53.279  2.2400 28.467  2.3869  28.467  2.3869  ?       ?       53.279  2.2400 ?       ?      ?              ?         
1 1 1 6   -17 1  f 23.493  0.8506 5.5207  0.3989  5.9943  0.5719  5.0719  0.5567  24.474  1.1685 22.511  1.2366 1.962774       1.701295  
1 1 1 6   -17 2  o 98.810  2.9417 97.722  5.7748  105.625 8.7993  91.744  7.6536  102.257 4.3026 95.363  4.0129 6.893631       5.883451  
1 1 1 6   -17 3  o 123.680 3.6879 155.216 9.1211  156.977 13.031  153.525 12.771  124.359 5.2395 123.001 5.1914 1.358292       7.375791  
1 1 1 6   -17 4  o 44.313  1.3446 19.441  1.1823  21.529  1.8163  17.906  1.5573  46.351  1.9593 42.276  1.8419 4.075012       2.689141  
1 1 1 6   -17 6  o 67.162  2.4643 44.572  3.0473  47.616  5.6031  43.294  3.6313  68.673  4.0796 65.652  2.7655 3.021034       4.928598  
1 1 1 6   -17 7  o 67.756  2.8650 46.265  3.8774  48.205  5.6620  44.551  5.3207  69.084  4.0979 66.428  4.0049 2.655586       5.729951  
1 1 1 6   -17 8  o 38.417  2.2912 14.805  1.7604  14.805  1.7604  ?       ?       38.417  2.2912 ?       ?      ?              ?         
1 1 1 6   -17 9  o 124.206 5.3301 158.811 13.204  166.762 19.565  152.160 17.895  126.962 7.7049 121.450 7.3670 5.512047       10.66014  
1 1 1 6   -17 10 o 26.046  1.2147 7.2475  0.5713  8.0164  0.6973  5.6773  0.9964  28.299  1.2319 23.793  2.0939 4.506460       2.429414  
1 1 1 6   -17 11 o 39.412  1.1994 15.510  0.9435  16.561  1.3888  14.608  1.2857  40.647  1.7084 38.177  1.6839 2.469810       2.398785  
1 1 1 6   -17 12 o 22.682  0.7580 5.1616  0.3427  5.3136  0.4703  4.9895  0.5005  23.040  1.0206 22.324  1.1210 0.7159042      1.516026  
1 1 1 6   -17 13 o 84.140  2.5490 71.512  4.2703  68.834  5.7315  74.853  6.4024  82.419  3.4771 85.862  3.7283 -3.443222      5.098063  
1 1 1 6   -17 14 o 30.846  0.9719 9.5304  0.5989  10.173  0.8607  8.9274  0.8339  31.854  1.3511 29.838  1.3974 2.016159       1.943718  
1 1 1 6   -17 15 o 37.829  1.5932 14.375  1.2054  14.375  1.2054  ?       ?       37.829  1.5932 ?       ?      ?              ?         
1 1 1 6   -17 17 o 35.937  1.5184 12.999  1.0913  12.999  1.0913  ?       ?       35.937  1.5184 ?       ?      ?              ?         
1 1 1 6   -17 18 f 44.344  1.8721 19.903  1.6604  19.903  1.6604  ?       ?       44.344  1.8721 ?       ?      ?              ?         
1 1 1 6   -17 19 f 11.034  0.5857 1.2293  0.1283  1.3076  0.1747  1.1377  0.1889  11.420  0.7649 10.648  0.8872 0.7726269      1.171445  
1 1 1 6   -17 20 f 49.335  2.1031 24.889  2.0751  24.889  2.0751  ?       ?       49.335  2.1031 ?       ?      ?              ?         
1 1 1 6   -17 21 o 18.895  1.1011 0.0000  0.0000  ?       ?       3.5987  0.4161  ?       ?      18.895  1.1011 ?              ?         
1 1 1 6   -17 22 o 20.337  0.7481 4.1520  0.2995  4.0594  0.3885  4.2877  0.4701  20.073  0.9676 20.601  1.1411 -0.5272007     1.496101  
1 1 1 6   -17 23 o 6.8637  1.1310 0.5358  0.1548  0.6603  0.1927  0.3099  0.2597  8.0720  1.1939 5.6553  1.9212 2.416720       2.261991  
1 1 1 6   -17 24 o 8.6499  1.2242 0.7613  0.2118  0.7613  0.2118  ?       ?       8.6499  1.2242 ?       ?      ?              ?         
1 1 1 6   -17 25 o 3.8531  1.1995 -0.0923 0.1740  -0.1847 0.2165  0.0762  0.2923  3.0930  1.4401 4.6132  1.9186 -1.520218      2.398930  
1 1 1 6   -17 26 o 13.311  0.8498 1.8097  0.2199  1.7865  0.2793  1.8475  0.3568  13.237  1.0548 13.385  1.3327 -0.1475153     1.699624  
1 1 1 6   -17 27 o 6.7104  1.4003 0.3812  0.1932  0.2039  0.2253  0.8737  0.3755  4.7566  1.7710 8.6643  2.1696 -3.907706      2.800604  
1 1 1 6   -17 28 o 8.4682  1.8614 0.8143  0.3335  1.1432  0.5814  0.6530  0.4071  9.4878  2.8425 7.4486  2.4041 2.039248       3.722855  
1 1 1 6   -17 29 o 10.575  1.6924 1.5043  0.3804  0.6858  0.5957  2.0678  0.4943  7.5076  2.8590 13.642  1.8118 -6.134109      3.384702  
1 1 1 6   -17 30 o 3.8856  1.6783 0.0228  0.2385  0.0228  0.2385  ?       ?       3.8856  1.6783 ?       ?      ?              ?         
1 1 1 6   -17 31 o 7.9706  1.7337 0.7362  0.2687  0.7362  0.2687  ?       ?       7.9706  1.7337 ?       ?      ?              ?         
1 1 1 6   -16 0  o 83.104  2.4628 69.398  4.0903  71.119  5.9220  67.828  5.6564  84.083  3.5215 82.125  3.4438 1.958076       4.925508  
1 1 1 6   -16 1  o 69.778  2.5444 48.477  3.3042  50.368  5.9202  47.622  3.9821  70.681  4.1879 68.874  2.8908 1.807259       5.088778  
1 1 1 6   -16 2  o 62.001  2.6308 37.682  3.2022  43.929  5.1642  33.780  4.0815  66.047  3.9095 57.955  3.5213 8.091759       5.261531  
1 1 1 6   -16 3  o 153.344 6.6229 244.640 20.309  247.441 29.028  241.955 28.423  154.173 9.4141 152.515 9.3181 1.657700       13.24586  
1 1 1 6   -16 4  o 43.523  1.3307 18.979  1.1575  19.135  1.6113  18.814  1.6638  43.708  1.8433 43.337  1.9196 0.3707619      2.661304  
1 1 1 6   -16 5  o 70.483  2.5838 49.223  3.3705  52.054  6.1259  47.994  4.0364  71.832  4.2641 69.134  2.9193 2.697281       5.167636  
1 1 1 6   -16 6  o 56.280  1.6759 31.516  1.8753  33.991  2.8444  29.614  2.4941  58.214  2.4431 54.347  2.2946 3.867603       3.351706  
1 1 1 6   -16 7  o 31.423  0.9847 9.8883  0.6184  10.025  0.8624  9.7437  0.8873  31.647  1.3626 31.198  1.4220 0.4484463      1.969450  
1 1 1 6   -16 8  f 33.979  1.3784 12.001  0.8792  13.000  1.0985  10.222  1.4667  36.032  1.5243 31.926  2.2971 4.106297       2.756865  
1 1 1 6   -16 9  o 33.156  1.0291 10.596  0.6666  12.977  1.0962  9.1985  0.8397  35.999  1.5225 30.312  1.3851 5.687328       2.058287  
1 1 1 6   -16 10 o 63.374  1.8901 40.135  2.3878  42.745  3.5573  37.994  3.2215  65.235  2.7265 61.514  2.6185 3.721607       3.780250  
1 1 1 6   -16 11 o 64.303  1.9075 41.525  2.4531  41.725  3.4776  41.326  3.4610  64.458  2.6976 64.149  2.6976 0.3093796      3.814996  
1 1 1 6   -16 12 o 47.299  1.9785 22.435  1.8717  22.435  1.8717  ?       ?       47.299  1.9785 ?       ?      ?              ?         
1 1 1 6   -16 13 o 26.316  0.8690 6.9384  0.4564  7.5301  0.6504  6.3643  0.6406  27.424  1.1858 25.209  1.2707 2.214520       1.737993  
1 1 1 6   -16 14 o 67.726  2.0169 46.092  2.7246  48.594  4.0357  43.995  3.6934  69.397  2.9077 66.054  2.7957 3.343071       4.033727  
1 1 1 6   -16 15 o 51.827  1.5558 26.911  1.6079  28.664  2.3879  25.458  2.1748  53.358  2.2377 50.296  2.1620 3.061665       3.111502  
1 1 1 6   -16 16 o 43.712  1.6011 19.023  1.2965  18.605  1.5551  19.976  2.3477  43.007  1.8080 44.417  2.6428 -1.409695      3.202105  
1 1 1 6   -16 17 o 64.124  2.3809 41.922  2.8478  41.434  3.4474  42.969  5.0529  63.833  2.7003 64.414  3.9222 -0.5811996     4.761847  
1 1 1 6   -16 18 o 35.283  1.4941 12.529  1.0490  13.393  1.5821  11.852  1.4014  36.347  2.1764 34.218  2.0477 2.128231       2.988292  
1 1 1 6   -16 19 o 21.820  0.9612 4.5879  0.4065  5.6354  0.6857  4.0202  0.5048  23.647  1.4498 19.992  1.2625 3.655701       1.922484  
1 1 1 6   -16 20 o 18.045  0.8574 3.2781  0.3094  3.1876  0.4341  3.3716  0.4411  17.791  1.2198 18.299  1.2052 -0.5076714     1.714781  
1 1 1 6   -16 21 o 14.377  0.8707 2.0738  0.2468  2.1525  0.3859  2.0194  0.3210  14.596  1.3219 14.157  1.1338 0.4394360      1.741493  
1 1 1 6   -16 22 o 13.796  0.9094 1.9236  0.2500  1.9355  0.3702  1.9137  0.3389  13.829  1.3386 13.763  1.2313 0.6535339E-01  1.818800  
1 1 1 6   -16 23 o 7.6088  1.1726 0.3775  0.2285  1.3562  0.3731  -0.2098 0.2891  11.526  1.6186 3.6911  1.6972 7.835436       2.345298  
1 1 1 6   -16 25 o 3.5768  1.1368 -0.1945 0.1692  -0.3429 0.2125  0.0627  0.2798  2.6614  1.2886 4.4922  1.8733 -1.830809      2.273686  
1 1 1 6   -16 27 o 7.4096  2.1038 0.0000  0.0000  ?       ?       0.6280  0.3264  ?       ?      7.4096  2.1038 ?              ?         
1 1 1 6   -16 28 o 3.8511  1.8000 0.0000  0.0000  ?       ?       -0.2561 0.3424  ?       ?      3.8511  1.8000 ?              ?         
1 1 1 6   -16 30 o 5.6015  2.2083 0.0000  0.0000  ?       ?       0.2972  0.3636  ?       ?      5.6015  2.2083 ?              ?         
1 1 1 6   -15 0  f 122.293 3.6283 150.887 8.8678  154.630 12.841  147.474 12.261  123.728 5.1893 120.858 5.0724 2.869881       7.256587  
1 1 1 6   -15 1  o 69.541  2.0615 48.489  2.8663  49.379  4.1167  47.652  3.9932  70.159  2.9338 68.924  2.8968 1.234818       4.122954  
1 1 1 6   -15 2  o 66.376  1.9686 43.426  2.5791  48.777  4.0640  39.818  3.3372  69.732  2.9140 63.020  2.6477 6.711632       3.937205  
1 1 1 6   -15 3  o 42.682  1.8116 18.239  1.5464  18.239  1.5464  ?       ?       42.682  1.8116 ?       ?      ?              ?         
1 1 1 6   -15 4  o 50.526  1.5092 25.526  1.5233  26.519  2.2203  24.643  2.0939  51.452  2.1576 49.600  2.1108 1.852165       3.018373  
1 1 1 6   -15 5  o 140.359 4.1767 197.754 11.636  214.765 17.822  185.113 15.363  145.500 6.1243 135.217 5.6808 10.28258       8.353384  
1 1 1 6   -15 6  f 151.965 4.5343 234.667 13.775  239.083 19.836  230.554 19.144  153.323 6.4688 150.607 6.3555 2.715988       9.068521  
1 1 1 6   -15 8  o 17.047  1.2835 2.9085  0.4376  2.9085  0.4376  ?       ?       17.047  1.2835 ?       ?      ?              ?         
1 1 1 6   -15 9  o 121.911 5.1972 152.517 12.655  157.484 18.475  148.126 17.370  123.725 7.4663 120.096 7.2317 3.628616       10.39440  
1 1 1 6   -15 10 o 70.552  2.9593 50.255  4.1757  50.222  5.9024  50.287  5.9081  70.530  4.1844 70.575  4.1857 -0.4509735E-01 5.918541  
1 1 1 6   -15 11 o 98.101  4.1519 98.146  8.1415  100.203 11.755  96.249  11.287  99.068  5.9327 97.135  5.8099 1.933022       8.303771  
1 1 1 6   -15 12 o 75.644  2.7812 56.436  3.8532  60.977  7.1675  54.590  4.5697  77.609  4.6177 73.680  3.1011 3.929375       5.562335  
1 1 1 6   -15 13 f 88.759  2.6359 79.441  4.6755  81.656  6.7794  77.432  6.4567  89.928  3.7694 87.590  3.6857 2.338371       5.271893  
1 1 1 6   -15 14 o 71.060  2.1113 50.818  2.9971  52.533  4.3670  49.290  4.1207  72.185  3.0249 69.936  2.9461 2.248878       4.222503  
1 1 1 6   -15 15 o 24.807  0.8232 6.0736  0.4054  7.0706  0.6174  5.3176  0.5376  26.571  1.1618 23.043  1.1665 3.528080       1.646385  
1 1 1 6   -15 16 o 22.142  0.9751 4.9092  0.4318  4.9092  0.4318  ?       ?       22.142  0.9751 ?       ?      ?              ?         
1 1 1 6   -15 17 o 57.706  1.7236 33.538  1.9837  35.370  2.9417  32.010  2.6863  59.133  2.4874 56.279  2.3866 2.853817       3.447162  
1 1 1 6   -15 18 o 24.098  1.1414 0.0000  0.0000  ?       ?       5.8263  0.5501  ?       ?      24.098  1.1414 ?              ?         
1 1 1 6   -15 19 o 29.135  0.9032 8.5209  0.5249  8.3945  0.7140  8.6695  0.7742  28.905  1.2351 29.365  1.3183 -0.4601460     1.806498  
1 1 1 6   -15 20 o 7.5918  0.9485 0.7141  0.1295  1.0252  0.1669  0.2434  0.2053  10.111  0.8252 5.0722  1.7081 5.039321       1.896978  
1 1 1 6   -15 22 o 22.811  1.0549 5.2415  0.4813  5.2415  0.4813  ?       ?       22.811  1.0549 ?       ?      ?              ?         
1 1 1 6   -15 23 o 4.3557  1.2083 0.1176  0.1555  0.2079  0.1805  -0.1424 0.3063  4.6942  1.6019 4.0172  1.8095 0.6769381      2.416699  
1 1 1 6   -15 24 o 8.0164  1.7520 0.0000  0.0000  ?       ?       0.6859  0.2732  ?       ?      8.0164  1.7520 ?              ?         
1 1 1 6   -15 26 o 7.9281  1.1711 0.7955  0.1835  1.0919  0.2287  0.2603  0.3074  10.349  1.1052 5.5077  2.0651 4.840898       2.342265  
1 1 1 6   -15 27 o 5.0557  1.7060 0.2579  0.2048  0.2579  0.2048  ?       ?       5.0557  1.7060 ?       ?      ?              ?         
1 1 1 6   -15 28 o 5.6110  1.3747 0.2628  0.1719  0.1678  0.1995  0.5359  0.3384  4.4030  1.6610 6.8190  2.1910 -2.415920      2.749437  
1 1 1 6   -15 29 o 2.7694  1.3047 -0.1907 0.1895  -0.1907 0.1895  ?       ?       2.7694  1.3047 ?       ?      ?              ?         
1 1 1 6   -15 30 o 7.0095  1.5910 0.5543  0.2180  0.5543  0.2180  ?       ?       7.0095  1.5910 ?       ?      ?              ?         
1 1 1 6   -14 0  o 132.615 3.9320 177.123 10.415  182.848 15.209  172.067 14.292  134.611 5.6492 130.619 5.4708 3.992126       7.864078  
1 1 1 6   -14 1  o 121.613 3.5959 148.851 8.7418  151.870 12.608  146.057 12.132  122.791 5.1338 120.434 5.0366 2.356537       7.191884  
1 1 1 6   -14 2  o 42.422  1.2848 17.974  1.0882  17.394  1.4874  18.641  1.5962  41.688  1.7840 43.155  1.8494 -1.466625      2.569552  
1 1 1 6   -14 3  o 122.718 5.1680 152.273 12.648  145.786 17.120  160.066 18.766  119.893 7.1397 125.544 7.4738 -5.650528      10.33602  
1 1 1 6   -14 4  o 227.668 9.9944 547.578 45.437  566.686 66.519  530.865 62.211  231.156 14.388 224.180 13.875 6.976395       19.98878  
1 1 1 6   -14 5  o 127.942 5.4052 166.641 13.826  169.264 19.871  164.181 19.250  128.898 7.7081 126.986 7.5795 1.911385       10.81035  
1 1 1 6   -14 6  o 118.743 3.5226 141.527 8.3345  149.780 12.450  134.825 11.219  121.839 5.1093 115.647 4.8506 6.191956       7.045114  
1 1 1 6   -14 7  o 89.358  2.6390 79.968  4.7033  83.970  6.9723  76.627  6.3711  91.392  3.8145 87.324  3.6480 4.067421       5.278087  
1 1 1 6   -14 8  f 69.652  2.0703 48.207  2.8640  52.584  4.3743  44.922  3.7891  72.385  3.0215 66.919  2.8311 5.466049       4.140604  
1 1 1 6   -14 9  o 118.524 3.5209 141.583 8.3272  148.071 12.288  136.074 11.324  121.002 5.0777 116.047 4.8789 4.955688       7.041768  
1 1 1 6   -14 10 o 44.748  1.8749 20.058  1.6780  20.058  1.6780  ?       ?       44.748  1.8749 ?       ?      ?              ?         
1 1 1 6   -14 11 o 135.035 4.0312 185.150 10.871  191.885 15.910  179.252 14.887  137.296 5.7942 132.774 5.6063 4.521637       8.062407  
1 1 1 6   -14 12 o 50.626  2.1149 25.697  2.1413  25.697  2.1413  ?       ?       50.626  2.1149 ?       ?      ?              ?         
1 1 1 6   -14 13 o 60.918  1.8066 37.250  2.2011  37.518  3.1225  36.985  3.1032  61.136  2.5537 60.700  2.5562 0.4358444      3.613271  
1 1 1 6   -14 14 o 75.497  2.2384 57.278  3.3747  59.464  4.9388  55.363  4.6221  76.837  3.2138 74.156  3.1165 2.680992       4.476717  
1 1 1 6   -14 15 f 23.461  0.7636 5.5057  0.3554  5.4766  0.4729  5.5433  0.5388  23.391  1.0108 23.530  1.1448 -0.1388206     1.527245  
1 1 1 6   -14 17 o 28.596  1.2129 8.1968  0.6937  8.1968  0.6937  ?       ?       28.596  1.2129 ?       ?      ?              ?         
1 1 1 6   -14 18 o 21.897  0.9752 4.8040  0.4271  4.8040  0.4271  ?       ?       21.897  0.9752 ?       ?      ?              ?         
1 1 1 6   -14 19 o 3.9213  1.3905 0.1331  0.1370  0.1331  0.1370  ?       ?       3.9213  1.3905 ?       ?      ?              ?         
1 1 1 6   -14 20 o 17.998  0.8866 3.2484  0.3191  3.2484  0.3191  ?       ?       17.998  0.8866 ?       ?      ?              ?         
1 1 1 6   -14 22 o 15.970  1.0615 0.0000  0.0000  ?       ?       2.5677  0.3391  ?       ?      15.970  1.0615 ?              ?         
1 1 1 6   -14 23 f 8.3021  1.0915 0.6689  0.1559  0.6227  0.1793  0.8124  0.3159  7.8558  1.1412 8.7484  1.8609 -0.8925862     2.183002  
1 1 1 6   -14 25 o 9.1763  1.0812 0.8525  0.1984  0.8525  0.1984  ?       ?       9.1763  1.0812 ?       ?      ?              ?         
1 1 1 6   -14 26 f 2.2811  1.1235 -0.3812 0.1819  -0.3812 0.1819  ?       ?       2.2811  1.1235 ?       ?      ?              ?         
1 1 1 6   -14 28 o 4.2664  1.6139 0.1522  0.1888  0.1522  0.1888  ?       ?       4.2664  1.6139 ?       ?      ?              ?         
1 1 1 6   -14 29 o 9.2401  1.2670 0.4593  0.1758  0.2617  0.1866  2.0210  0.5245  4.9737  1.6284 13.506  1.9416 -8.532660      2.534092  
1 1 1 6   -14 30 o 3.2646  1.4189 -0.0060 0.1725  -0.0060 0.1725  ?       ?       3.2646  1.4189 ?       ?      ?              ?         
1 1 1 6   -13 0  o 128.635 5.4054 167.300 13.886  173.055 20.307  162.245 19.032  130.683 7.7695 126.588 7.5173 4.094574       10.81089  
1 1 1 6   -13 1  o 58.368  2.4468 33.926  2.8400  36.233  4.3002  32.142  3.7822  60.110  3.5769 56.626  3.3396 3.484570       4.893600  
1 1 1 6   -13 2  o 151.981 4.4997 232.813 13.668  238.093 19.768  227.977 18.920  153.616 6.4343 150.346 6.2920 3.269699       8.999416  
1 1 1 6   -13 3  o 246.334 7.4057 621.006 36.461  634.971 52.727  608.208 50.475  248.920 10.591 243.749 10.354 5.171600       14.81137  
1 1 1 6   -13 4  f 106.716 3.1477 114.033 6.7015  119.400 9.9090  109.509 9.0976  109.012 4.5449 104.420 4.3563 4.592789       6.295481  
1 1 1 6   -13 5  o 136.670 4.0426 187.437 11.012  197.780 16.410  178.962 14.854  140.059 5.8582 133.281 5.5725 6.777527       8.085195  
1 1 1 6   -13 6  o 108.347 3.1994 117.581 6.9132  123.454 10.252  112.684 9.3616  110.806 4.6263 105.888 4.4206 4.918533       6.398728  
1 1 1 6   -13 7  o 67.226  1.9854 45.030  2.6572  48.005  3.9946  42.668  3.5588  69.202  2.8862 65.251  2.7270 3.951416       3.970734  
1 1 1 6   -13 8  o 94.141  2.7833 88.125  5.1958  96.294  8.0025  82.171  6.8315  97.853  4.0891 90.430  3.7772 7.422409       5.566676  
1 1 1 6   -13 9  o 108.622 3.2171 118.775 6.9838  121.905 10.115  115.923 9.6545  109.980 4.5984 107.265 4.5003 2.714737       6.434155  
1 1 1 6   -13 10 o 114.873 3.4058 133.097 7.8186  136.464 11.331  130.037 10.802  116.245 4.8739 113.501 4.7585 2.744331       6.811648  
1 1 1 6   -13 11 o 73.131  2.1692 53.495  3.1632  56.591  4.6996  50.931  4.2770  75.050  3.1310 71.212  3.0030 3.838249       4.338305  
1 1 1 6   -13 12 o 71.417  2.1110 51.179  3.0124  52.686  4.3781  49.825  4.1512  72.409  3.0232 70.424  2.9473 1.985275       4.222099  
1 1 1 6   -13 13 o 64.864  2.7075 42.256  3.5124  42.256  3.5124  ?       ?       64.864  2.7075 ?       ?      ?              ?         
1 1 1 6   -13 15 o 46.359  1.3827 21.519  1.2808  22.360  1.8618  20.763  1.7648  47.217  1.9715 45.502  1.9393 1.715149       2.765484  
1 1 1 6   -13 16 o 64.186  1.9055 41.445  2.4440  42.644  3.5470  40.361  3.3722  65.064  2.7258 63.309  2.6633 1.754768       3.810920  
1 1 1 6   -13 17 o 34.277  1.0385 11.779  0.7118  12.057  1.0125  11.508  1.0010  34.677  1.4598 33.877  1.4773 0.7994690      2.076940  
1 1 1 6   -13 18 o 30.091  1.2844 9.0817  0.7730  9.0817  0.7730  ?       ?       30.091  1.2844 ?       ?      ?              ?         
1 1 1 6   -13 20 o 27.201  0.8663 7.3809  0.4672  7.0575  0.6158  7.8197  0.7173  26.510  1.1613 27.892  1.2858 -1.381645      1.732609  
1 1 1 6   -13 22 o 30.262  1.3321 9.2403  0.8062  9.2403  0.8062  ?       ?       30.262  1.3321 ?       ?      ?              ?         
1 1 1 6   -13 23 o 9.4394  1.0201 0.8971  0.1926  0.8971  0.1926  ?       ?       9.4394  1.0201 ?       ?      ?              ?         
1 1 1 6   -13 24 o 12.460  1.4148 2.0027  0.2986  2.8972  0.3855  0.6601  0.4723  16.934  1.1382 7.9867  2.5906 8.947301       2.829630  
1 1 1 6   -13 25 o 6.5243  1.4316 0.1830  0.1622  0.0731  0.1735  0.9431  0.4564  3.7734  1.5127 9.2752  2.4309 -5.501770      2.863124  
1 1 1 6   -13 26 o 11.959  0.9667 1.4486  0.2312  1.4486  0.2312  ?       ?       11.959  0.9667 ?       ?      ?              ?         
1 1 1 6   -13 28 o 5.6608  0.8958 0.3795  0.1526  0.7244  0.1782  -0.5700 0.2957  8.3919  1.0617 2.9296  1.4431 5.462286       1.791569  
1 1 1 6   -13 29 o 6.1779  1.8472 0.1187  0.3603  0.5879  0.6782  -0.0658 0.4253  7.5280  3.0008 4.8278  2.1548 2.700191       3.694344  
1 1 1 6   -12 0  o 104.062 3.0670 108.073 6.3585  114.477 9.5100  102.896 8.5510  106.828 4.4511 101.296 4.2208 5.531792       6.134075  
1 1 1 6   -12 1  o 126.858 3.7420 160.610 9.4478  171.504 14.234  152.032 12.631  130.663 5.4470 123.053 5.1324 7.609924       7.484066  
1 1 1 6   -12 2  o 133.653 3.9486 179.146 10.538  185.327 15.434  173.749 14.423  135.796 5.6828 131.509 5.4838 4.287521       7.897212  
1 1 1 6   -12 3  o 149.992 4.4293 225.587 13.250  236.791 19.645  216.236 17.947  153.375 6.4041 146.608 6.1207 6.766571       8.858654  
1 1 1 6   -12 4  o 42.786  1.3150 18.274  1.1238  19.181  1.6410  17.473  1.5421  43.782  1.8740 41.789  1.8451 1.993809       2.629920  
1 1 1 6   -12 5  o 98.432  2.9023 96.669  5.6891  102.733 8.5355  91.823  7.6314  101.185 4.2178 95.679  3.9880 5.506409       5.804661  
1 1 1 6   -12 6  o 83.904  2.4743 70.439  4.1458  73.089  6.0694  68.122  5.6765  85.377  3.5545 82.432  3.4431 2.945007       4.948694  
1 1 1 6   -12 7  o 125.621 3.7149 158.480 9.3175  164.623 13.666  153.144 12.737  127.877 5.3435 123.365 5.1622 4.511436       7.429755  
1 1 1 6   -12 8  o 100.783 2.9745 101.607 5.9755  107.174 8.8996  97.036  8.0635  103.275 4.3087 98.291  4.1018 4.983688       5.948953  
1 1 1 6   -12 9  o 88.082  2.5994 77.828  4.5752  79.950  6.6399  75.909  6.3132  89.219  3.7211 86.944  3.6306 2.275002       5.198825  
1 1 1 6   -12 10 o 103.289 3.0668 107.387 6.3343  109.195 9.0594  105.658 8.8601  104.137 4.3498 102.441 4.3245 1.696327       6.133651  
1 1 1 6   -12 11 o 42.384  1.2625 17.949  1.0687  18.723  1.5616  17.267  1.4658  43.240  1.8057 41.527  1.7648 1.713505       2.524953  
1 1 1 6   -12 12 o 70.104  2.0805 49.190  2.9105  51.733  4.2948  47.030  3.9580  71.769  2.9921 68.439  2.8916 3.330147       4.161007  
1 1 1 6   -12 13 o 73.938  2.1819 54.950  3.2264  55.105  4.5722  54.797  4.5536  74.042  3.0876 73.835  3.0836 0.2065430      4.363707  
1 1 1 6   -12 14 o 53.707  1.5904 28.911  1.7076  29.592  2.4600  28.279  2.3721  54.315  2.2646 53.098  2.2337 1.216579       3.180856  
1 1 1 6   -12 15 o 52.640  3.1143 27.874  3.2788  27.874  3.2788  ?       ?       52.640  3.1143 ?       ?      ?              ?         
1 1 1 6   -12 16 o 90.151  3.8428 82.868  6.8949  78.613  9.2216  88.262  10.383  87.612  5.2627 92.689  5.6012 -5.076302      7.685650  
1 1 1 6   -12 17 o 54.676  2.3177 30.247  2.5344  30.408  3.5781  30.085  3.5902  54.825  3.2632 54.528  3.2921 0.2972870      4.635336  
1 1 1 6   -12 18 o 32.214  1.4188 10.438  0.9134  11.029  1.3078  9.8751  1.2763  33.107  1.9751 31.321  2.0375 1.785656       2.837673  
1 1 1 6   -12 19 o 25.675  1.2759 6.1211  0.6292  9.0199  1.0771  4.6197  0.7752  29.931  1.7992 21.419  1.8095 8.511499       2.551754  
1 1 1 6   -12 20 o 53.680  1.9496 29.823  2.0632  34.254  2.8549  24.978  2.9851  58.026  2.4600 49.335  3.0253 8.690674       3.899271  
1 1 1 6   -12 22 o 6.6552  1.0292 0.5731  0.1405  0.7806  0.1676  0.0838  0.2574  8.8160  0.9508 4.4943  1.8256 4.321770       2.058381  
1 1 1 6   -12 23 f 22.849  1.1156 5.2629  0.5098  5.2629  0.5098  ?       ?       22.849  1.1156 ?       ?      ?              ?         
1 1 1 6   -12 24 o 14.249  0.9421 2.0445  0.2685  2.0445  0.2685  ?       ?       14.249  0.9421 ?       ?      ?              ?         
1 1 1 6   -12 25 o 9.7572  0.9856 0.9610  0.1923  0.9610  0.1923  ?       ?       9.7572  0.9856 ?       ?      ?              ?         
1 1 1 6   -12 27 o 4.0871  1.3924 -0.5932 0.3266  -1.2812 0.6215  -0.3306 0.3839  4.1226  2.0387 4.0515  1.8972 0.7110834E-01  2.784890  
1 1 1 6   -12 28 o 3.0965  1.0177 -0.0971 0.1194  -0.0838 0.1322  -0.1558 0.2774  2.5344  1.1580 3.6587  1.6740 -1.124213      2.035496  
1 1 1 6   -12 29 f 4.8141  1.8229 0.0000  0.0000  ?       ?       0.2027  0.2411  ?       ?      4.8141  1.8229 ?              ?         
1 1 1 6   -11 0  o 134.355 3.9717 180.991 10.664  185.442 15.462  176.954 14.726  135.923 5.6878 132.788 5.5451 3.134735       7.943436  
1 1 1 6   -11 1  o 135.885 4.0028 184.976 10.862  191.534 15.888  179.222 14.884  138.134 5.7511 133.636 5.5689 4.497711       8.005520  
1 1 1 6   -11 2  o 250.907 7.4565 636.283 37.354  660.593 54.789  615.170 51.060  255.319 10.730 246.496 10.357 8.823334       14.91290  
1 1 1 6   -11 3  f 94.639  2.7898 89.374  5.2635  94.048  7.8295  85.520  7.1100  96.883  4.0407 92.395  3.8476 4.488419       5.579528  
1 1 1 6   -11 4  o 125.862 3.7205 158.777 9.3563  163.250 13.597  154.754 12.894  127.538 5.3306 124.187 5.1916 3.351662       7.440960  
1 1 1 6   -11 5  o 310.815 9.3424 988.300 58.001  1019.66 84.631  960.525 79.648  315.340 13.419 306.291 13.002 9.048218       18.68487  
1 1 1 6   -11 6  o 122.286 3.6070 148.790 8.7578  161.327 13.392  139.423 11.576  126.727 5.2839 117.846 4.9116 8.880486       7.214071  
1 1 1 6   -11 7  o 90.073  2.6601 80.529  4.7555  87.847  7.2902  75.110  6.2741  93.590  3.8948 86.556  3.6243 7.033356       5.320231  
1 1 1 6   -11 8  o 101.052 3.6957 100.576 6.8518  108.190 12.699  97.450  8.1380  103.577 6.1301 98.527  4.1298 5.049431       7.391482  
1 1 1 6   -11 9  o 78.209  3.2746 60.461  5.0546  67.794  7.9646  55.515  6.5406  82.092  4.8510 74.326  4.4000 7.766403       6.549194  
1 1 1 6   -11 10 o 62.452  2.6176 38.954  3.2564  41.525  4.8770  36.886  4.3744  64.294  3.7927 60.609  3.6087 3.684673       5.235200  
1 1 1 6   -11 11 o 23.109  1.1409 5.3182  0.5108  5.2376  0.6441  5.4547  0.8382  22.878  1.4078 23.341  1.7956 -0.4638023     2.281707  
1 1 1 6   -11 12 o 31.813  1.2051 10.350  0.7287  10.887  0.9130  9.4071  1.2094  32.981  1.3841 30.645  1.9732 2.336100       2.410223  
1 1 1 6   -11 13 o 109.758 3.2625 121.616 7.1544  125.133 10.404  118.461 9.8543  111.246 4.6760 108.271 4.5508 2.975189       6.524913  
1 1 1 6   -11 14 o 59.052  1.7742 34.970  2.0943  35.791  3.0212  34.210  2.9058  59.717  2.5296 58.387  2.4884 1.330254       3.548347  
1 1 1 6   -11 15 o 45.049  1.3366 20.321  1.2037  20.842  1.7351  19.838  1.6713  45.605  1.9023 44.494  1.8781 1.110615       2.673236  
1 1 1 6   -11 16 o 92.753  2.7614 87.009  5.1223  87.338  7.2799  86.686  7.2087  92.923  3.9172 92.582  3.8931 0.3410568      5.522743  
1 1 1 6   -11 17 o 9.5682  0.7059 0.9731  0.1270  1.2060  0.1685  0.6664  0.1933  10.979  0.7674 8.1577  1.1849 2.821115       1.411719  
1 1 1 6   -11 18 o 24.510  0.7999 6.0187  0.3917  6.3873  0.5573  5.6590  0.5506  25.252  1.1034 23.767  1.1583 1.485067       1.599740  
1 1 1 6   -11 19 o 49.304  1.4720 24.461  1.4491  23.736  1.9821  25.293  2.1239  48.528  2.0422 50.080  2.1205 -1.551872      2.943994  
1 1 1 6   -11 20 o 33.049  1.0181 10.952  0.6711  10.591  0.9102  11.381  0.9933  32.459  1.4021 33.638  1.4764 -1.178837      2.036115  
1 1 1 6   -11 21 o 14.582  1.0590 0.0000  0.0000  ?       ?       2.1347  0.3088  ?       ?      14.582  1.0590 ?              ?         
1 1 1 6   -11 22 o 23.486  1.1083 5.5478  0.5206  5.5478  0.5206  ?       ?       23.486  1.1083 ?       ?      ?              ?         
1 1 1 6   -11 23 o 19.420  1.7557 3.8435  0.6819  3.8435  0.6819  ?       ?       19.420  1.7557 ?       ?      ?              ?         
1 1 1 6   -11 24 o 11.699  1.5095 1.5112  0.3250  1.2061  0.5368  1.6878  0.4084  10.526  2.5687 12.872  1.5863 -2.345901      3.019050  
1 1 1 6   -11 25 o 9.2286  0.8982 0.9191  0.1414  0.9756  0.1680  0.7814  0.2622  9.8443  0.8531 8.6130  1.5810 1.231336       1.796461  
1 1 1 6   -11 27 o 6.8821  0.9326 0.4803  0.1284  0.4803  0.1284  ?       ?       6.8821  0.9326 ?       ?      ?              ?         
1 1 1 6   -10 0  o 100.178 2.9538 100.366 5.9118  103.505 8.6035  97.558  8.1371  101.658 4.2316 98.698  4.1222 2.959999       5.907555  
1 1 1 6   -10 1  o 102.922 3.0306 106.059 6.2364  107.623 8.9541  104.585 8.6909  103.658 4.3191 102.187 4.2525 1.470840       6.061176  
1 1 1 6   -10 2  o 77.154  2.2785 59.548  3.5142  60.649  5.0671  58.527  4.8780  77.841  3.2548 76.468  3.1896 1.372314       4.557097  
1 1 1 6   -10 3  o 281.062 8.3670 800.241 47.021  812.412 67.416  788.711 65.616  283.120 11.906 279.005 11.759 4.114624       16.73392  
1 1 1 6   -10 4  o 178.511 6.4602 322.389 21.846  318.357 37.330  324.489 26.941  177.409 10.521 179.612 7.4998 -2.202850      12.92035  
1 1 1 6   -10 5  o 207.555 8.7594 433.679 36.056  473.341 55.483  404.683 47.439  215.542 12.871 199.569 11.885 15.97205       17.51889  
1 1 1 6   -10 6  o 108.040 4.5126 116.121 9.6719  126.585 14.861  108.432 12.739  112.198 6.6227 103.883 6.1315 8.314781       9.025255  
1 1 1 6   -10 7  o 42.754  1.2938 17.703  1.0824  21.135  1.7687  15.648  1.3686  45.960  1.9242 39.549  1.7302 6.410595       2.587685  
1 1 1 6   -10 8  o 153.295 4.5309 236.069 13.858  246.836 20.472  226.963 18.827  156.487 6.5410 150.104 6.2714 6.383530       9.061781  
1 1 1 6   -10 9  o 91.092  2.6841 82.984  4.8781  86.890  7.2080  79.683  6.6261  93.058  3.8729 89.127  3.7172 3.930878       5.368136  
1 1 1 6   -10 10 o 42.440  1.2686 18.027  1.0767  18.286  1.5246  17.769  1.5207  42.744  1.7834 42.136  1.8046 0.6086082      2.537146  
1 1 1 6   -10 11 o 78.338  2.3153 61.234  3.6117  65.276  5.4226  58.011  4.8419  80.640  3.3622 76.035  3.1840 4.604942       4.630598  
1 1 1 6   -10 12 o 70.316  2.0831 49.517  2.9258  51.380  4.2711  47.870  4.0160  71.557  2.9844 69.075  2.9069 2.481270       4.166199  
1 1 1 6   -10 13 o 68.062  2.0115 46.235  2.7263  49.254  4.0920  43.826  3.6559  70.041  2.9211 66.082  2.7662 3.958717       4.023043  
1 1 1 6   -10 14 o 54.369  1.6082 29.539  1.7443  31.032  2.5808  28.284  2.3667  55.626  2.3198 53.112  2.2280 2.513508       3.216456  
1 1 1 6   -10 15 o 57.060  2.3842 32.670  2.7209  32.670  2.7209  ?       ?       57.060  2.3842 ?       ?      ?              ?         
1 1 1 6   -10 16 o 35.452  1.5041 12.587  1.0664  12.587  1.0664  ?       ?       35.452  1.5041 ?       ?      ?              ?         
1 1 1 6   -10 17 o 6.0402  1.0919 0.1957  0.1712  0.8237  0.2795  -0.1814 0.2165  8.9252  1.6258 3.1552  1.4579 5.769997       2.183745  
1 1 1 6   -10 18 o 41.547  1.7616 17.378  1.4632  17.031  2.0355  17.749  2.1049  41.120  2.4751 41.974  2.5074 -0.8538780     3.523249  
1 1 1 6   -10 19 o 14.462  1.0421 2.1648  0.2918  1.7435  0.4429  2.4881  0.3880  13.171  1.6814 15.753  1.2315 -2.581572      2.084172  
1 1 1 6   -10 20 o 38.913  2.4133 15.361  1.8782  15.361  1.8782  ?       ?       38.913  2.4133 ?       ?      ?              ?         
1 1 1 6   -10 22 o 18.963  0.9902 3.6118  0.3755  3.6118  0.3755  ?       ?       18.963  0.9902 ?       ?      ?              ?         
1 1 1 6   -10 24 o 10.633  1.2579 0.0000  0.0000  ?       ?       1.1430  0.2675  ?       ?      10.633  1.2579 ?              ?         
1 1 1 6   -10 25 o 10.421  0.6615 1.1120  0.1081  1.1233  0.1204  1.0652  0.2451  10.584  0.5690 10.258  1.1944 0.3256283      1.323031  
1 1 1 6   -10 26 o 11.330  0.9349 0.0000  0.0000  ?       ?       1.2967  0.2118  ?       ?      11.330  0.9349 ?              ?         
1 1 1 6   -9  0  o 197.342 5.8155 390.633 22.930  401.986 33.344  380.447 31.583  200.047 8.3339 194.636 8.1134 5.410461       11.63107  
1 1 1 6   -9  1  o 553.340 21.388 3154.13 213.890 3459.49 405.894 3036.74 251.669 565.012 35.919 541.669 23.231 23.34302       42.77677  
1 1 1 6   -9  2  o 206.704 8.6624 431.401 35.801  438.084 51.384  425.095 49.908  208.245 12.337 205.164 12.163 3.081375       17.32479  
1 1 1 6   -9  3  o 136.751 4.8659 190.789 12.976  204.298 16.954  171.684 20.162  142.752 5.9383 130.749 7.7100 12.00293       9.731779  
1 1 1 6   -9  4  o 185.313 7.7273 0.0000  0.0000  ?       ?       345.055 28.639  ?       ?      185.313 7.7273 ?              ?         
1 1 1 6   -9  5  o 100.914 2.9764 101.985 6.0061  102.941 8.5917  101.072 8.3993  101.375 4.2376 100.453 4.1807 0.9219360      5.952751  
1 1 1 6   -9  6  o 89.014  2.6242 79.335  4.6706  80.152  6.6921  78.558  6.5218  89.460  3.7403 88.568  3.6818 0.8916855      5.248333  
1 1 1 6   -9  7  o 227.991 8.2647 535.210 36.303  555.325 46.103  502.385 58.895  234.252 9.8406 221.730 13.281 12.52235       16.52930  
1 1 1 6   -9  8  o 107.311 3.1729 115.376 6.8035  118.447 9.8784  112.605 9.3838  108.663 4.5454 105.958 4.4281 2.704880       6.345770  
1 1 1 6   -9  9  o 116.088 3.4240 134.456 7.9074  144.043 11.950  126.988 10.547  119.728 4.9904 112.448 4.6896 7.279541       6.848075  
1 1 1 6   -9  10 o 99.707  2.9454 99.409  5.8551  104.854 8.7067  94.912  7.9111  102.180 4.2605 97.233  4.0681 4.946495       5.890780  
1 1 1 6   -9  11 o 92.798  3.8861 86.163  7.1667  81.001  9.5120  92.942  10.900  89.637  5.3059 95.960  5.6793 -6.323257      7.772150  
1 1 1 6   -9  12 o 23.758  0.9974 5.5592  0.4678  6.1897  0.7359  5.1320  0.6059  24.869  1.4796 22.646  1.3377 2.222662       1.994709  
1 1 1 6   -9  13 o 21.983  0.9298 4.4943  0.3860  5.8944  0.6998  3.8823  0.4627  24.267  1.4419 19.698  1.1745 4.569891       1.859672  
1 1 1 6   -9  14 o 14.439  0.6794 2.0852  0.1962  2.0852  0.1962  ?       ?       14.439  0.6794 ?       ?      ?              ?         
1 1 1 6   -9  15 o 51.981  1.5421 27.093  1.6031  27.331  2.2845  26.862  2.2500  52.206  2.1880 51.757  2.1736 0.4490395      3.084136  
1 1 1 6   -9  16 f 60.849  1.7992 36.926  2.1784  34.935  2.9089  39.469  3.2872  59.001  2.4651 62.698  2.6215 -3.697350      3.598465  
1 1 1 6   -9  17 o 31.836  0.9772 10.087  0.6199  10.910  0.9266  9.4205  0.8341  33.003  1.4038 30.668  1.3598 2.334454       1.954408  
1 1 1 6   -9  18 o 15.915  0.8797 2.5352  0.2800  2.5352  0.2800  ?       ?       15.915  0.8797 ?       ?      ?              ?         
1 1 1 6   -9  19 o 41.723  1.7682 17.500  1.4755  17.500  1.4755  ?       ?       41.723  1.7682 ?       ?      ?              ?         
1 1 1 6   -9  20 o 41.175  1.2402 17.068  1.0210  17.353  1.4662  16.799  1.4227  41.506  1.7663 40.843  1.7416 0.6632729      2.480498  
1 1 1 6   -9  22 o 24.394  0.8340 5.9836  0.4063  6.0301  0.5918  5.9422  0.5587  24.480  1.2087 24.308  1.1493 0.1717033      1.667918  
1 1 1 6   -9  23 o 16.634  0.6281 2.7817  0.2053  3.5012  0.2989  2.1392  0.2825  18.679  0.8002 14.589  0.9683 4.090068       1.256145  
1 1 1 6   -8  0  f 234.997 9.8693 551.821 45.949  605.170 71.078  513.519 60.227  244.531 14.534 225.463 13.356 19.06732       19.73856  
1 1 1 6   -8  1  o 257.991 7.6213 667.405 39.205  702.268 58.244  638.523 53.013  264.087 11.027 251.894 10.523 12.19295       15.24254  
1 1 1 6   -8  2  o 200.138 5.8931 401.291 23.549  416.429 34.529  388.127 32.200  203.645 8.4778 196.630 8.1879 7.014832       11.78621  
1 1 1 6   -8  3  f 50.915  1.5097 25.870  1.5345  26.899  2.2534  24.980  2.0954  51.857  2.1728 49.974  2.0965 1.882839       3.019304  
1 1 1 6   -8  4  o 194.094 8.0841 0.0000  0.0000  ?       ?       378.311 31.381  ?       ?      194.094 8.0841 ?              ?         
1 1 1 6   -8  5  o 113.030 3.3232 127.948 7.5115  129.169 10.724  126.771 10.525  113.559 4.7216 112.501 4.6777 1.057533       6.646381  
1 1 1 6   -8  6  o 57.653  1.7256 33.140  1.9841  34.751  2.9414  31.794  2.6876  58.934  2.4955 56.372  2.3838 2.561607       3.451101  
1 1 1 6   -8  7  o 156.191 9.2486 246.231 28.891  246.231 28.891  ?       ?       156.191 9.2486 ?       ?      ?              ?         
1 1 1 6   -8  8  o 228.368 9.7026 534.209 44.315  535.221 62.792  533.204 62.550  228.578 13.735 228.158 13.708 0.4201355      19.40511  
1 1 1 6   -8  9  o 118.977 3.5081 142.133 8.3476  142.601 11.849  141.673 11.762  119.170 4.9713 118.784 4.9512 0.3865051      7.016246  
1 1 1 6   -8  10 o 175.789 5.2158 312.486 18.330  307.165 25.474  318.198 26.395  174.257 7.3093 177.321 7.4427 -3.064575      10.43167  
1 1 1 6   -8  11 o 107.075 3.1875 115.206 6.8243  117.175 9.7873  113.344 9.5204  107.962 4.5328 106.188 4.4828 1.773300       6.375045  
1 1 1 6   -8  13 o 112.643 3.3328 128.016 7.5083  127.916 10.611  128.117 10.625  112.599 4.7120 112.688 4.7145 -0.8823395E-01 6.665515  
1 1 1 6   -8  14 o 53.863  1.5947 28.744  1.7026  31.583  2.6285  26.691  2.2347  56.123  2.3418 51.604  2.1653 4.518837       3.189389  
1 1 1 6   -8  15 o 106.460 3.1610 114.451 6.7226  111.352 9.2435  117.931 9.7948  104.949 4.4038 107.970 4.5359 -3.020348      6.322016  
1 1 1 6   -8  16 o 82.371  2.4371 68.292  4.0137  69.306  5.7617  67.335  5.5943  82.961  3.4725 81.781  3.4203 1.179672       4.874121  
1 1 1 6   -8  17 o 37.755  1.1341 14.265  0.8552  13.940  1.1753  14.632  1.2468  37.299  1.5756 38.210  1.6315 -0.9117546     2.268112  
1 1 1 6   -8  18 o 37.878  1.6049 14.387  1.2158  14.387  1.2158  ?       ?       37.878  1.6049 ?       ?      ?              ?         
1 1 1 6   -8  19 o 26.669  0.8394 7.0982  0.4465  7.5257  0.6623  6.7419  0.6046  27.401  1.2085 25.937  1.1654 1.464027       1.678879  
1 1 1 6   -8  20 o 10.905  0.7252 1.1906  0.1582  1.1906  0.1582  ?       ?       10.905  0.7252 ?       ?      ?              ?         
1 1 1 6   -8  21 o 17.131  1.2939 0.0000  0.0000  ?       ?       2.9496  0.4433  ?       ?      17.131  1.2939 ?              ?         
1 1 1 6   -7  0  o 186.630 5.4964 348.185 20.448  367.153 30.447  332.600 27.598  191.223 7.9611 182.037 7.5804 9.185852       10.99277  
1 1 1 6   -7  1  o 476.168 14.337 2317.62 136.141 2432.77 201.981 2221.76 184.297 486.683 20.751 465.654 19.789 21.02844       28.67400  
1 1 1 6   -7  2  o 208.386 6.1398 434.921 25.529  454.285 37.694  418.514 34.698  212.638 8.8635 204.134 8.4987 8.504578       12.27965  
1 1 1 6   -7  3  o 349.019 10.366 1225.51 72.004  1308.47 108.506 1160.23 96.250  359.379 15.096 338.660 14.210 20.71881       20.73250  
1 1 1 6   -7  4  o 258.823 10.875 675.644 56.074  716.183 83.906  642.927 75.378  265.709 15.789 251.936 14.960 13.77275       21.75053  
1 1 1 6   -7  5  f 133.274 5.5584 174.555 14.569  159.098 18.669  198.630 23.300  125.916 7.4133 140.632 8.2840 -14.71610      11.11676  
1 1 1 6   -7  6  o 138.404 4.0751 191.688 11.265  198.474 16.462  185.712 15.447  140.698 5.8501 136.110 5.6746 4.588089       8.150122  
1 1 1 6   -7  7  o 111.648 4.6893 124.918 10.471  124.918 10.471  ?       ?       111.648 4.6893 ?       ?      ?              ?         
1 1 1 6   -7  8  o 83.593  2.4795 69.692  4.1330  73.552  6.1398  66.494  5.5889  85.698  3.5822 81.488  3.4293 4.210548       4.959041  
1 1 1 6   -7  9  o 100.918 2.9702 101.992 5.9897  104.778 8.6934  99.474  8.2644  102.225 4.2521 99.611  4.1483 2.614288       5.940419  
1 1 1 6   -7  10 o 125.991 3.7204 159.592 9.3742  160.757 13.349  158.460 13.167  126.442 5.2785 125.540 5.2443 0.9021225      7.440839  
1 1 1 6   -7  11 o 77.967  2.2943 60.833  3.5726  62.961  5.2213  58.959  4.8988  79.243  3.2945 76.690  3.1939 2.553429       4.588541  
1 1 1 6   -7  12 f 92.630  2.7356 86.189  5.0668  87.284  7.2630  85.151  7.0718  93.200  3.8965 92.061  3.8408 1.139488       5.471234  
1 1 1 6   -7  13 o 83.095  2.4503 69.327  4.0704  70.646  5.8624  68.100  5.6560  83.855  3.4956 82.336  3.4347 1.518570       4.900641  
1 1 1 6   -7  14 o 64.789  1.9105 42.114  2.4752  41.692  3.4618  42.556  3.5404  64.458  2.6853 65.120  2.7184 -0.6620178     3.821060  
1 1 1 6   -7  15 o 92.226  2.7327 84.823  4.9974  79.070  6.5700  92.721  7.6981  88.586  3.7082 95.866  4.0150 -7.280144      5.465474  
1 1 1 6   -7  16 o 47.720  1.4148 22.702  1.3445  21.580  1.8037  24.105  2.0169  46.403  1.9435 49.036  2.0566 -2.632927      2.829600  
1 1 1 6   -7  17 o 17.282  0.8291 3.0133  0.2837  3.1908  0.3822  2.7955  0.4233  17.855  1.0702 16.709  1.2667 1.145578       1.658285  
1 1 1 6   -6  0  o 135.956 4.0009 185.195 10.872  189.303 15.715  181.423 15.057  137.397 5.7187 134.515 5.5969 2.882339       8.001843  
1 1 1 6   -6  1  o 235.655 6.9692 558.917 32.813  544.493 45.197  574.993 47.715  232.469 9.7212 238.841 9.9889 -6.372177      13.93844  
1 1 1 6   -6  2  o 319.737 13.614 1040.12 86.449  1126.27 131.990 975.403 114.402 330.928 19.942 308.547 18.539 22.38141       27.22846  
1 1 1 6   -6  3  o 167.284 6.9831 278.533 23.166  304.319 35.660  259.704 30.472  173.870 10.255 160.697 9.4813 13.17307       13.96618  
1 1 1 6   -6  4  o 146.328 4.3197 214.555 12.640  215.984 18.069  213.185 17.687  146.803 6.1543 145.854 6.0634 0.9497375      8.639453  
1 1 1 6   -6  5  o 60.440  1.7836 36.250  2.1425  39.083  3.2574  34.090  2.8443  62.504  2.6057 58.377  2.4362 4.127472       3.567197  
1 1 1 6   -6  6  o 194.744 5.7387 380.226 22.319  393.379 32.645  368.683 30.582  197.886 8.2485 191.602 7.9806 6.284454       11.47732  
1 1 1 6   -6  7  o 150.941 5.4705 227.333 15.410  224.412 18.638  233.645 27.398  149.555 6.2311 152.328 8.9932 -2.772476      10.94096  
1 1 1 6   -6  8  o 330.874 9.9116 1118.19 65.586  1125.60 93.374  1110.97 92.142  331.932 14.065 329.816 13.969 2.116058       19.82317  
1 1 1 6   -6  9  o 161.121 4.7557 260.413 15.289  272.061 22.570  250.535 20.785  164.420 6.8634 157.821 6.5849 6.598831       9.511409  
1 1 1 6   -6  10 o 92.943  2.7377 86.185  5.0692  91.409  7.5840  81.966  6.8153  95.470  3.9719 90.417  3.7688 5.052483       5.475414  
1 1 1 6   -6  11 o 32.058  0.9661 10.035  0.6096  11.669  0.9736  8.9816  0.7817  34.152  1.4254 29.963  1.3045 4.188633       1.932268  
1 1 1 6   -6  12 o 32.300  0.9590 10.431  0.6192  10.681  0.8924  10.199  0.8600  32.673  1.3656 31.926  1.3469 0.7460480      1.918051  
1 1 1 6   -6  13 o 90.003  3.7742 81.755  6.7862  79.476  9.3345  84.309  9.8831  88.688  5.2625 91.318  5.4114 -2.629570      7.548333  
1 1 1 6   -5  0  o 183.036 5.4245 336.630 19.822  326.336 27.087  348.500 29.085  180.053 7.5220 186.018 7.8179 -5.964706      10.84898  
1 1 1 6   -5  1  o 191.639 8.0629 370.387 30.775  392.985 46.116  352.242 41.324  196.808 11.716 186.469 11.081 10.33961       16.12581  
1 1 1 6   -5  2  o 294.287 8.7468 877.852 51.480  873.553 72.473  882.231 73.139  293.568 12.343 295.006 12.396 -1.437439      17.49361  
1 1 1 6   -5  3  o 225.183 6.6563 509.684 29.949  524.666 43.532  496.220 41.267  228.303 9.5338 222.064 9.2916 6.238510       13.31267  
1 1 1 6   -5  4  o 315.069 9.3432 1002.09 58.819  1030.55 85.467  976.479 81.073  319.271 13.385 310.868 13.040 8.402374       18.68650  
1 1 1 6   -5  5  o 204.116 6.0240 417.010 24.530  436.628 36.279  400.488 33.293  208.506 8.6997 199.726 8.3348 8.780090       12.04794  
1 1 1 6   -5  6  o 205.468 6.0680 422.205 24.842  445.327 37.111  403.433 33.439  210.516 8.8142 200.420 8.3422 10.09608       12.13602  
1 1 1 6   -5  7  o 202.422 5.9807 410.483 24.141  431.885 35.845  392.718 32.657  207.206 8.6496 197.638 8.2619 9.567932       11.96137  
1 1 1 6   -5  8  o 222.605 9.3081 0.0000  0.0000  ?       ?       500.003 41.440  ?       ?      222.605 9.3081 ?              ?         
1 1 1 6   -5  9  o 302.025 9.0508 930.057 54.605  959.884 79.634  903.588 75.018  306.494 12.991 297.556 12.606 8.937653       18.10169  
1 1 1 6   -5  10 o 107.741 4.5054 116.701 9.6944  120.695 14.175  113.192 13.288  109.457 6.4752 106.025 6.2663 3.432121       9.010846  
1 1 1 6   -4  0  o 163.113 6.8604 268.688 22.320  257.768 30.254  281.729 33.062  159.537 9.4820 166.688 9.9173 -7.151718      13.72082  
1 1 1 6   -4  1  o 136.611 5.7115 187.419 15.605  187.419 15.605  ?       ?       136.611 5.7115 ?       ?      ?              ?         
1 1 1 6   -4  2  o 159.889 4.7227 256.789 15.099  260.651 21.631  253.119 21.086  161.057 6.7154 158.721 6.6423 2.335907       9.445478  
1 1 1 6   -4  3  o 353.094 10.561 1266.49 74.435  1221.79 101.529 1318.44 109.450 346.494 14.651 359.694 15.214 -13.20062      21.12159  
1 1 1 6   -4  4  o 139.507 4.1085 192.334 11.339  177.809 14.784  213.089 17.672  133.212 5.5490 145.801 6.0603 -12.58978      8.217005  
1 1 1 6   -4  5  o 316.999 9.4360 1001.30 59.201  925.071 77.287  1109.52 92.092  302.736 12.765 331.262 13.900 -28.52563      18.87203  
1 1 1 6   -4  6  o 412.136 12.398 1723.24 101.843 1812.55 151.741 1650.04 137.383 421.611 17.995 402.661 17.059 18.94986       24.79629  
1 1 1 6   -4  7  o 357.513 10.777 1298.03 76.955  1247.08 105.571 1355.80 112.414 350.110 15.077 364.917 15.403 -14.80676      21.55351  
1 1 1 6   -4  8  o 105.997 4.4261 108.815 9.1192  97.137  11.392  129.650 15.216  98.390  5.7891 113.604 6.6969 -15.21425      8.852297  
1 1 1 6   -4  9  o 118.822 7.0105 0.0000  0.0000  ?       ?       142.075 16.660  ?       ?      118.822 7.0105 ?              ?         
1 1 1 6   -3  0  o 141.503 4.1886 201.213 11.852  204.335 16.959  198.232 16.569  142.572 5.9476 140.433 5.8994 2.139221       8.377131  
1 1 1 6   -3  1  o 241.454 7.2029 591.450 34.777  585.529 48.627  597.649 49.757  240.240 10.120 242.668 10.252 -2.428329      14.40586  
1 1 1 6   -3  2  o 212.165 6.2745 453.586 26.591  440.531 36.519  468.320 38.796  208.950 8.7386 215.380 9.0064 -6.429886      12.54906  
1 1 1 6   -3  3  o 140.063 4.1373 195.065 11.514  211.271 17.532  182.773 15.269  145.120 6.0406 135.005 5.6550 10.11539       8.274568  
1 1 1 6   -3  4  o 162.129 4.8032 249.313 14.911  217.810 18.187  313.927 26.046  147.397 6.1693 176.861 7.3635 -29.46365      9.606353  
1 1 1 6   -3  5  o 307.145 9.1150 945.843 55.698  892.282 74.305  1014.53 84.146  297.377 12.493 316.913 13.276 -19.53525      18.23006  
1 1 1 6   -3  6  o 196.956 5.8196 386.985 22.813  365.465 30.496  414.328 34.375  190.802 7.9915 203.109 8.4622 -12.30757      11.63927  
1 1 1 6   -3  7  o 295.910 10.647 905.409 61.801  795.974 93.345  990.815 82.463  279.138 16.720 312.683 13.186 -33.54538      21.29426  
1 1 1 6   -3  8  o 124.436 7.3426 155.710 18.274  155.710 18.274  ?       ?       124.436 7.3426 ?       ?      ?              ?         
1 1 1 6   -2  0  o 212.558 6.3263 457.105 26.892  453.304 37.738  461.027 38.330  211.669 8.9143 213.447 8.9789 -1.777573      12.65250  
1 1 1 6   -2  1  o 75.244  2.2461 56.462  3.3694  53.908  4.5505  59.561  5.0130  73.372  3.1010 77.117  3.2502 -3.745850      4.492254  
1 1 1 6   -2  2  o 96.139  2.8464 92.602  5.4730  92.830  7.7557  92.376  7.7245  96.257  4.0287 96.021  4.0223 0.2354355      5.692876  
1 1 1 6   -2  3  o 95.879  3.9870 0.0000  0.0000  ?       ?       92.053  7.6454  ?       ?      95.879  3.9870 ?              ?         
1 1 1 6   -2  4  o 226.698 6.6862 516.668 30.304  525.439 43.572  508.450 42.175  228.551 9.5321 224.846 9.3786 3.704224       13.37237  
1 1 1 6   -2  5  o 172.364 5.0792 297.878 17.504  301.694 25.110  294.270 24.414  173.434 7.2391 171.294 7.1265 2.139282       10.15830  
1 1 1 6   -2  6  o 215.041 7.7392 470.917 31.961  484.905 40.298  447.201 52.473  219.630 9.1741 210.453 12.467 9.176422       15.47850  
1 1 1 6   -2  7  o 210.325 8.8391 445.610 37.028  423.482 49.714  473.180 55.491  204.564 12.151 216.085 12.840 -11.52135      17.67816  
1 1 1 6   -1  0  o 66.389  1.9719 44.122  2.6181  43.750  3.6812  44.504  3.7243  66.106  2.7844 66.673  2.7930 -0.5667648     3.943790  
1 1 1 6   -1  1  o 165.747 4.8963 276.306 16.222  282.241 23.419  270.831 22.491  167.447 6.9930 164.048 6.8551 3.398651       9.792571  
1 1 1 6   -1  2  o 201.038 5.9684 406.574 23.968  419.284 34.954  395.295 32.928  203.976 8.5681 198.100 8.3110 5.875992       11.93671  
1 1 1 6   -1  3  o 101.286 4.2259 0.0000  0.0000  ?       ?       102.730 8.5605  ?       ?      101.286 4.2259 ?              ?         
1 1 1 6   -1  4  o 176.060 5.1914 308.337 18.155  333.012 27.691  289.734 24.044  182.164 7.6005 169.956 7.0735 12.20869       10.38279  
1 1 1 6   -1  5  o 460.572 13.869 2148.57 126.790 2323.57 194.079 2018.27 167.466 476.394 20.370 444.750 18.827 31.64441       27.73766  
1 1 1 6   -1  6  o 292.973 12.315 867.018 72.159  867.018 72.159  ?       ?       292.973 12.315 ?       ?      ?              ?         
1 1 1 6   -1  7  o 190.235 5.6247 359.487 21.192  395.048 32.843  334.119 27.739  198.152 8.2872 182.319 7.6073 15.83281       11.24939  
1 1 1 6   -1  8  o 214.766 9.0639 469.513 38.902  458.335 53.748  481.812 56.378  212.131 12.669 217.402 12.966 -5.271149      18.12786  
1 1 1 6   -1  9  f 29.993  1.0642 9.1229  0.6296  10.217  0.8598  7.8581  0.9246  31.959  1.3452 28.027  1.6495 3.932621       2.128431  
1 1 1 6   0   0  o 113.012 4.7308 128.110 10.693  128.110 10.693  ?       ?       113.012 4.7308 ?       ?      ?              ?         
1 1 1 6   0   1  f 333.502 10.015 1137.65 66.791  1150.38 95.554  1125.48 93.395  335.280 14.250 331.723 14.077 3.557861       20.03071  
1 1 1 6   0   2  o 83.147  2.4519 69.108  4.0734  71.344  5.9216  67.101  5.6121  84.420  3.5072 81.873  3.4273 2.547005       4.903765  
1 1 1 6   0   3  o 223.423 9.3157 502.078 41.627  502.078 41.627  ?       ?       223.423 9.3157 ?       ?      ?              ?         
1 1 1 6   0   4  o 169.123 4.9835 286.760 16.852  290.328 24.174  283.387 23.504  170.142 7.1040 168.104 6.9910 2.038544       9.966953  
1 1 1 6   0   5  o 216.898 6.4053 469.673 27.640  501.880 41.745  444.534 36.881  223.442 9.3414 210.355 8.7665 13.08733       12.81065  
1 1 1 6   0   6  o 178.025 7.4121 318.236 26.391  318.236 26.391  ?       ?       178.025 7.4121 ?       ?      ?              ?         
1 1 1 6   0   7  o 207.826 6.1427 432.602 25.412  461.168 38.241  410.012 34.006  213.887 8.9395 201.765 8.4271 12.12161       12.28535  
1 1 1 6   0   8  o 123.466 3.6363 152.585 8.9626  158.704 13.167  147.303 12.234  125.760 5.2351 121.173 5.0483 4.586555       7.272626  
1 1 1 6   0   9  o 73.756  2.1746 54.468  3.2065  55.207  4.6102  53.774  4.4628  74.240  3.1049 73.272  3.0454 0.9675827      4.349137  
1 1 1 6   0   10 o 53.231  1.5720 28.338  1.6720  29.017  2.4277  27.725  2.3063  53.836  2.2547 52.625  2.1912 1.210552       3.144047  
1 1 1 6   0   11 o 87.304  2.5774 76.386  4.4937  78.889  6.5719  74.188  6.1583  88.639  3.7071 85.969  3.5817 2.669861       5.154751  
1 1 1 6   0   12 o 79.902  4.7341 64.381  7.5652  64.381  7.5652  ?       ?       79.902  4.7341 ?       ?      ?              ?         
1 1 1 6   0   13 o 88.637  3.7294 79.480  6.6034  81.969  9.6249  77.266  9.0763  89.930  5.3514 87.345  5.1957 2.584816       7.458699  
1 1 1 6   0   14 f 60.314  2.5259 36.593  3.0443  35.716  4.1993  37.564  4.4196  59.559  3.5253 61.069  3.6185 -1.509884      5.051869  
1 1 1 6   0   15 o 115.544 4.9374 135.335 11.280  150.143 17.620  125.052 14.683  120.674 7.3007 110.414 6.6493 10.26017       9.874872  
1 1 1 6   1   0  o 318.740 13.761 1054.69 87.506  1103.68 129.328 1013.32 118.840 325.269 19.880 312.210 19.032 13.05942       27.52152  
1 1 1 6   1   1  o 78.932  2.3234 62.307  3.6650  63.708  5.3074  61.031  5.0671  79.778  3.3263 78.086  3.2446 1.692337       4.646707  
1 1 1 6   1   2  o 226.173 6.6872 513.355 30.183  534.545 44.492  495.289 41.082  230.456 9.6530 221.890 9.2572 8.566193       13.37444  
1 1 1 6   1   3  o 213.516 6.3087 457.872 26.933  465.380 38.618  450.762 37.582  215.214 8.9721 211.818 8.8714 3.395844       12.61741  
1 1 1 6   1   4  o 279.811 8.2936 787.132 46.321  820.432 68.148  758.536 63.152  285.257 11.945 274.366 11.509 10.89081       16.58717  
1 1 1 6   1   5  o 150.286 4.4360 226.423 13.332  229.140 19.011  223.794 18.701  151.172 6.2880 149.400 6.2588 1.771942       8.871984  
1 1 1 6   1   6  o 304.344 9.0591 938.132 55.062  969.765 80.509  910.332 75.474  309.082 13.024 299.606 12.596 9.476440       18.11816  
1 1 1 6   1   7  o 118.477 3.4832 140.640 8.2483  143.831 11.928  137.716 11.418  119.760 4.9801 117.194 4.8714 2.566582       6.966498  
1 1 1 6   1   8  o 129.741 3.8296 165.093 9.7520  189.341 15.720  149.922 12.434  137.271 5.7258 122.211 5.0871 15.06039       7.659169  
1 1 1 6   1   9  o 156.724 4.6451 247.034 14.524  258.004 21.467  237.774 19.723  159.893 6.7130 153.555 6.4221 6.337051       9.290164  
1 1 1 6   1   10 o 62.208  1.8461 37.439  2.2321  44.338  3.7230  33.567  2.7888  66.521  2.7984 57.895  2.4085 8.626259       3.692141  
1 1 1 6   1   11 o 33.414  1.0006 10.977  0.6588  12.283  1.0447  10.114  0.8488  35.034  1.4910 31.793  1.3349 3.241541       2.001238  
1 1 1 6   1   12 o 46.394  1.3749 20.705  1.2354  24.963  2.0854  18.403  1.5334  49.918  2.0888 42.870  1.7884 7.047859       2.749814  
1 1 1 6   1   13 o 27.806  0.8472 7.4421  0.4568  8.9356  0.7681  6.6251  0.5681  29.880  1.2854 25.731  1.1040 4.148428       1.694394  
1 1 1 6   1   14 o 32.097  0.9799 10.312  0.6285  10.275  0.8706  10.354  0.9084  32.036  1.3587 32.158  1.4124 -0.1218681     1.959866  
1 1 1 6   1   15 o 42.944  1.2866 18.449  1.1037  19.078  1.6092  17.889  1.5167  43.633  1.8441 42.254  1.7947 1.378914       2.573220  
1 1 1 6   1   16 o 31.891  0.9762 10.116  0.6186  9.5932  0.8212  10.802  0.9405  30.948  1.3268 32.835  1.4322 -1.887106      1.952350  
1 1 1 6   1   17 o 37.069  1.1072 13.683  0.8166  14.743  1.2330  12.854  1.0899  38.336  1.6082 35.802  1.5221 2.533924       2.214315  
1 1 1 6   1   18 o 6.2124  0.7168 0.0000  0.0000  ?       ?       0.3863  0.0891  ?       ?      6.2124  0.7168 ?              ?         
1 1 1 6   1   19 o 13.102  0.4759 1.6876  0.1225  1.5647  0.1569  1.8798  0.1961  12.502  0.6274 13.701  0.7157 -1.198810      0.9517573 
1 1 1 6   1   20 o 37.145  1.1052 13.897  0.8200  14.388  1.1973  13.463  1.1254  37.758  1.5855 36.533  1.5403 1.224659       2.210488  
1 1 1 6   1   21 o 18.956  0.5806 3.5727  0.2189  3.9132  0.3315  3.3093  0.2915  19.748  0.8393 18.163  0.8026 1.584990       1.161259  
1 1 1 6   1   22 o 24.033  1.0254 5.8505  0.4926  6.0130  0.7113  5.7007  0.6829  24.351  1.4604 23.715  1.4399 0.6360779      2.050874  
1 1 1 6   2   0  o 39.184  1.1612 15.254  0.9054  16.344  1.3658  14.400  1.2092  40.424  1.6894 37.944  1.5935 2.480125       2.322312  
1 1 1 6   2   1  o 184.771 7.7358 339.793 28.299  315.453 36.999  374.106 43.929  176.962 10.454 192.579 11.406 -15.61723      15.47165  
1 1 1 6   2   2  o 148.977 6.2064 222.951 18.492  223.641 26.237  222.269 26.067  149.205 8.7921 148.749 8.7621 0.4559174      12.41276  
1 1 1 6   2   3  o 69.293  2.0345 47.840  2.8103  50.392  4.1832  45.740  3.7940  70.970  2.9472 67.616  2.8055 3.353523       4.068990  
1 1 1 6   2   4  o 306.115 9.0996 946.393 55.682  968.750 80.340  925.726 77.243  309.564 12.976 302.666 12.760 6.898285       18.19930  
1 1 1 6   2   5  o 148.134 4.3579 219.927 12.902  225.174 18.672  215.132 17.849  149.818 6.2315 146.450 6.0938 3.368332       8.715858  
1 1 1 6   2   6  o 123.363 3.6294 152.596 8.9539  153.820 12.762  151.409 12.565  123.849 5.1524 122.877 5.1129 0.9716721      7.258749  
1 1 1 6   2   7  o 44.433  1.3253 19.747  1.1776  19.362  1.6513  20.146  1.6797  43.992  1.8768 44.874  1.8715 -0.8816948     2.650509  
1 1 1 6   2   8  o 172.992 5.1273 301.546 17.715  312.188 25.886  292.172 24.296  175.833 7.3610 170.152 7.1396 5.681427       10.25466  
1 1 1 6   2   9  o 72.530  2.1359 52.362  3.0817  56.038  4.6581  49.501  4.1096  74.774  3.1148 70.287  2.9234 4.486557       4.271828  
1 1 1 6   2   10 o 111.013 3.3021 123.302 7.2959  131.278 10.988  117.012 9.7573  114.183 4.8116 107.843 4.5238 6.339439       6.604249  
1 1 1 6   2   12 o 45.587  1.3547 20.225  1.2061  23.532  1.9789  18.270  1.5213  48.463  2.0417 42.712  1.7809 5.750751       2.709304  
1 1 1 6   2   13 o 57.096  1.7006 31.897  1.9029  36.667  3.0841  28.965  2.4180  60.446  2.5511 53.745  2.2495 6.701603       3.401248  
1 1 1 6   2   14 o 59.820  1.7667 35.881  2.1119  36.719  3.0625  35.122  2.9163  60.483  2.5317 59.158  2.4648 1.324837       3.533384  
1 1 1 6   2   15 o 54.902  1.6222 30.213  1.7788  31.179  2.5982  29.361  2.4405  55.723  2.3314 54.081  2.2563 1.641647       3.244433  
1 1 1 6   2   16 o 51.669  1.5428 26.830  1.5942  26.933  2.2470  26.726  2.2622  51.770  2.1701 51.568  2.1934 0.2022629      3.085520  
1 1 1 6   2   17 o 24.783  0.7966 6.1317  0.3941  6.5939  0.5777  5.7292  0.5391  25.653  1.1260 23.912  1.1272 1.741245       1.593263  
1 1 1 6   2   18 f 39.348  1.1853 15.576  0.9327  15.812  1.3277  15.347  1.3106  39.642  1.6746 39.054  1.6780 0.5877762      2.370605  
1 1 1 6   2   19 o 31.664  1.3775 0.0000  0.0000  ?       ?       10.083  0.8724  ?       ?      31.664  1.3775 ?              ?         
1 1 1 6   2   20 o 37.727  1.1385 14.374  0.8581  14.074  1.1817  14.709  1.2481  37.317  1.5834 38.137  1.6363 -0.8199158     2.276999  
1 1 1 6   2   21 o 10.067  0.5611 1.0152  0.1130  1.0152  0.1130  ?       ?       10.067  0.5611 ?       ?      ?              ?         
1 1 1 6   2   22 o 10.083  0.5421 1.0187  0.1093  1.0187  0.1093  ?       ?       10.083  0.5421 ?       ?      ?              ?         
1 1 1 6   2   23 o 8.6954  0.6740 0.0000  0.0000  ?       ?       0.7591  0.1172  ?       ?      8.6954  0.6740 ?              ?         
1 1 1 6   2   24 o 17.556  0.5528 3.0853  0.1935  3.3501  0.2882  2.8680  0.2610  18.236  0.7901 16.876  0.7733 1.360308       1.105554  
1 1 1 6   3   0  o 140.365 4.1433 197.342 11.628  201.266 16.702  193.651 16.198  141.717 5.8927 139.014 5.8262 2.703720       8.286683  
1 1 1 6   3   1  o 176.032 5.1816 310.379 18.222  319.941 26.543  301.855 25.060  178.585 7.4314 173.479 7.2228 5.105713       10.36313  
1 1 1 6   3   2  o 253.144 9.1925 648.595 44.103  642.362 75.338  651.844 54.398  251.818 14.959 254.470 10.689 -2.651764      18.38504  
1 1 1 6   3   3  o 260.144 7.6938 681.864 40.025  675.301 56.063  688.687 57.160  258.878 10.828 261.411 10.933 -2.533813      15.38755  
1 1 1 6   3   4  o 123.040 4.4728 148.794 10.089  144.376 11.978  159.582 18.717  120.036 4.9895 126.045 7.4249 -6.009148      8.945605  
1 1 1 6   3   5  o 19.028  0.8402 3.6039  0.3186  3.4313  0.4290  3.8161  0.4757  18.522  1.1582 19.533  1.2176 -1.010960      1.680471  
1 1 1 6   3   6  o 264.247 11.296 720.620 59.701  720.540 84.390  720.701 84.470  264.236 15.969 264.258 15.983 -0.2246094E-01 22.59293  
1 1 1 6   3   7  f 143.867 6.0409 208.338 17.307  221.382 25.962  197.904 23.219  147.850 8.7800 139.884 8.2995 7.965668       12.08176  
1 1 1 6   3   8  o 159.768 6.7592 260.309 21.594  263.657 30.924  257.122 30.166  160.751 9.6186 158.786 9.4989 1.965561       13.51838  
1 1 1 6   3   9  o 235.735 10.333 586.156 48.637  608.719 71.304  566.524 66.511  239.742 14.871 231.728 14.351 8.014038       20.66640  
1 1 1 6   3   10 o 129.527 5.4889 170.384 14.154  181.446 21.275  161.599 18.959  133.198 7.9862 125.857 7.5322 7.341164       10.97783  
1 1 1 6   3   11 o 110.975 4.6922 124.968 10.382  131.506 15.434  119.566 14.030  113.565 6.7951 108.384 6.4724 5.181458       9.384306  
1 1 1 6   3   12 o 79.119  3.3227 62.483  5.2029  68.948  8.0921  57.927  6.7931  82.523  4.9029 75.716  4.4859 6.806320       6.645468  
1 1 1 6   3   13 o 98.784  4.1821 99.450  8.2518  102.704 12.045  96.572  11.327  100.273 6.0063 97.296  5.8211 2.977226       8.364202  
1 1 1 6   3   14 o 32.112  1.3408 10.335  0.8611  10.375  1.2207  10.295  1.2150  32.175  1.8969 32.050  1.8955 0.1252899      2.681659  
1 1 1 6   3   15 o 108.250 4.6753 120.647 10.038  131.587 15.434  112.627 13.215  112.290 6.8723 104.210 6.3406 8.079742       9.350531  
1 1 1 6   3   16 o 6.4185  0.6809 0.4400  0.0770  0.4749  0.0935  0.3668  0.1355  6.8892  0.6786 5.9479  1.1807 0.9412842      1.361821  
1 1 1 6   3   17 o 44.991  1.8934 20.506  1.7036  20.686  2.4284  20.331  2.3905  45.183  2.6873 44.798  2.6681 0.3851891      3.786845  
1 1 1 6   3   18 o 37.267  1.5746 13.714  1.1502  15.861  1.8637  12.392  1.4619  39.535  2.3570 35.000  2.0884 4.534958       3.149146  
1 1 1 6   3   19 o 12.162  0.5822 1.4782  0.1399  1.4546  0.1833  1.5111  0.2165  12.048  0.7607 12.276  0.8817 -0.2273178     1.164464  
1 1 1 6   3   20 o 2.3532  0.6895 0.0112  0.0545  0.0555  0.0604  -0.1816 0.1261  2.5689  0.9220 2.1375  1.0255 0.4314413      1.379028  
1 1 1 6   3   21 f 23.639  1.0111 5.4348  0.4638  6.6108  0.7790  4.7891  0.5773  25.519  1.5264 21.760  1.3264 3.759024       2.022193  
1 1 1 6   3   22 o 11.553  0.5890 1.2773  0.1327  1.7467  0.2155  0.9907  0.1684  13.181  0.8174 9.9250  0.8482 3.256013       1.178016  
1 1 1 6   3   23 o 7.2209  0.6067 0.5233  0.0876  0.5233  0.0876  ?       ?       7.2209  0.6067 ?       ?      ?              ?         
1 1 1 6   3   24 o 7.3168  0.4994 0.5080  0.0670  0.4661  0.0788  0.6174  0.1274  6.8118  0.5782 7.8219  0.8144 -1.010160      0.9987890 
1 1 1 6   3   25 o 4.7242  0.7205 0.2251  0.0681  0.2251  0.0681  ?       ?       4.7242  0.7205 ?       ?      ?              ?         
1 1 1 6   3   26 o 10.282  0.6536 0.0000  0.0000  ?       ?       1.0690  0.1344  ?       ?      10.282  0.6536 ?              ?         
1 1 1 6   3   27 o 6.0883  1.3483 0.0000  0.0000  ?       ?       0.4043  0.1598  ?       ?      6.0883  1.3483 ?              ?         
1 1 1 6   4   0  o 479.025 14.382 2347.68 137.710 2395.95 198.673 2303.03 191.054 483.651 20.539 474.398 20.137 9.253448       28.76324  
1 1 1 6   4   1  o 174.386 5.1301 304.611 17.871  296.014 24.562  314.283 26.051  171.784 7.1491 176.989 7.3595 -5.205353      10.26022  
1 1 1 6   4   2  o 39.360  1.6438 0.0000  0.0000  ?       ?       15.495  1.2940  ?       ?      39.360  1.6438 ?              ?         
1 1 1 6   4   3  o 174.044 5.1285 303.835 17.832  312.848 25.962  295.785 24.536  176.473 7.3557 171.614 7.1485 4.858261       10.25707  
1 1 1 6   4   4  o 19.682  0.8581 0.0000  0.0000  ?       ?       3.8741  0.3378  ?       ?      19.682  0.8581 ?              ?         
1 1 1 6   4   5  o 280.427 11.829 800.087 66.342  800.087 66.342  ?       ?       280.427 11.829 ?       ?      ?              ?         
1 1 1 6   4   6  o 107.540 3.1638 115.961 6.8020  117.986 9.7834  114.067 9.4636  108.445 4.5108 106.634 4.4374 1.810860       6.327509  
1 1 1 6   4   7  o 104.981 3.1005 110.659 6.5100  110.395 9.2049  110.923 9.2081  104.856 4.3893 105.107 4.3803 -0.2514191     6.201066  
1 1 1 6   4   8  o 139.596 4.1618 195.656 11.574  206.654 17.308  186.760 15.567  143.093 6.0479 136.098 5.7190 6.995895       8.323653  
1 1 1 6   4   9  o 102.911 3.0409 105.279 6.1985  115.631 9.6007  97.880  8.1169  107.169 4.4792 98.653  4.1139 8.516548       6.081735  
1 1 1 6   4   10 o 209.639 6.3478 448.806 26.392  489.792 40.605  418.827 34.728  217.577 9.3311 201.702 8.6087 15.87549       12.69564  
1 1 1 6   4   11 o 96.569  2.8650 92.437  5.4593  103.450 8.6087  85.028  7.0606  101.260 4.2508 91.877  3.8425 9.383560       5.730057  
1 1 1 6   4   12 o 47.403  1.4103 22.185  1.3203  24.591  2.0727  20.542  1.7127  49.528  2.0924 45.277  1.8913 4.250751       2.820525  
1 1 1 6   4   13 o 50.785  1.5084 25.381  1.5095  28.598  2.3946  23.259  1.9445  53.399  2.2422 48.171  2.0183 5.228504       3.016757  
1 1 1 6   4   14 o 100.095 2.9841 100.489 5.9195  109.929 9.1419  93.673  7.7679  104.038 4.3935 96.152  4.0394 7.885628       5.968218  
1 1 1 6   4   15 o 68.500  2.0334 47.055  2.7724  50.133  4.1745  44.626  3.7082  70.474  2.9617 66.526  2.7870 3.947395       4.066862  
1 1 1 6   4   16 o 57.164  1.7016 32.627  1.9283  35.613  2.9728  30.458  2.5336  59.376  2.5034 54.952  2.3053 4.423702       3.403124  
1 1 1 6   4   17 f 22.918  0.7308 5.0803  0.3236  5.9705  0.5482  4.6042  0.4009  24.400  1.1234 21.436  0.9351 2.963709       1.461637  
1 1 1 6   4   18 o 26.102  0.8088 6.7263  0.4153  7.4516  0.6618  6.2551  0.5334  27.236  1.2148 24.967  1.0682 2.269632       1.617673  
1 1 1 6   4   19 o 11.164  0.5517 1.2312  0.1165  1.1949  0.1421  1.3054  0.2033  10.921  0.6506 11.406  0.8911 -0.4850140     1.103376  
1 1 1 6   4   20 o 39.742  1.2240 15.957  0.9694  17.162  1.4481  14.979  1.3048  41.082  1.7624 38.403  1.6989 2.679035       2.447944  
1 1 1 6   4   21 o 29.388  0.9358 8.7393  0.5498  8.7400  0.7658  8.7385  0.7897  29.394  1.3026 29.381  1.3439 0.1335144E-01  1.871627  
1 1 1 6   4   22 o 5.5088  1.2766 0.0000  0.0000  ?       ?       0.3197  0.1380  ?       ?      5.5088  1.2766 ?              ?         
1 1 1 6   4   24 o 6.4425  0.6414 0.3857  0.0740  0.3475  0.0854  0.5009  0.1483  5.8698  0.7271 7.0152  1.0568 -1.145380      1.282762  
1 1 1 6   4   25 o 7.5016  0.9366 0.0000  0.0000  ?       ?       0.5732  0.1405  ?       ?      7.5016  0.9366 ?              ?         
1 1 1 6   4   26 o 9.7564  0.5798 0.9825  0.1114  1.0609  0.1490  0.8834  0.1676  10.222  0.7289 9.2908  0.9018 0.9313288      1.159533  
1 1 1 6   4   27 o 13.741  0.7645 0.0000  0.0000  ?       ?       1.9253  0.2101  ?       ?      13.741  0.7645 ?              ?         
1 1 1 6   5   0  o 335.973 14.318 1160.46 96.205  1168.22 136.992 1152.90 135.137 337.049 20.322 334.897 20.176 2.152313       28.63670  
1 1 1 6   5   1  o 202.951 8.5150 414.581 34.432  438.730 51.457  395.002 46.334  208.216 12.357 197.685 11.719 10.53107       17.03000  
1 1 1 6   5   2  o 260.302 11.032 692.023 57.372  673.666 78.960  712.553 83.502  256.733 15.378 263.872 15.823 -7.138824      22.06424  
1 1 1 6   5   3  o 164.363 4.8510 271.241 15.932  278.403 23.137  264.783 21.970  166.412 6.9516 162.313 6.7679 4.099228       9.702033  
1 1 1 6   5   4  o 109.873 3.2452 120.808 7.1186  124.902 10.442  117.254 9.7302  111.602 4.6782 108.143 4.4987 3.459183       6.490318  
1 1 1 6   5   5  o 167.700 7.0083 283.482 23.506  283.482 23.506  ?       ?       167.700 7.0083 ?       ?      ?              ?         
1 1 1 6   5   6  o 126.149 3.7287 160.065 9.4073  160.211 13.345  159.920 13.263  126.204 5.2873 126.093 5.2591 0.1108932      7.457400  
1 1 1 6   5   7  o 101.391 3.0031 102.688 6.0621  109.090 9.1089  97.598  8.1219  104.198 4.3710 98.583  4.1193 5.614883       6.006148  
1 1 1 6   5   8  o 40.989  1.7210 0.0000  0.0000  ?       ?       16.817  1.4108  ?       ?      40.989  1.7210 ?              ?         
1 1 1 6   5   9  o 147.230 4.3906 217.224 12.799  239.010 19.864  201.759 16.736  153.368 6.4759 141.092 5.9307 12.27699       8.781293  
1 1 1 6   5   10 o 53.016  1.5688 27.775  1.6445  30.740  2.5695  25.718  2.1402  55.373  2.3202 50.660  2.1123 4.713154       3.137678  
1 1 1 6   5   11 o 139.696 4.1803 196.105 11.551  217.102 18.014  181.446 15.052  145.839 6.1761 133.553 5.6353 12.28516       8.360674  
1 1 1 6   5   12 o 108.155 3.2183 115.765 6.8370  132.294 10.988  105.322 8.7338  114.237 4.8091 102.073 4.2782 12.16401       6.436695  
1 1 1 6   5   13 o 135.163 4.0649 185.858 10.938  197.913 16.448  176.301 14.645  138.978 5.9173 131.348 5.5749 7.629852       8.129849  
1 1 1 6   5   14 o 31.227  1.1538 9.9085  0.7072  10.599  0.9355  8.9876  1.0803  32.523  1.4382 29.931  1.8046 2.591923       2.307582  
1 1 1 6   5   15 o 80.394  2.9295 67.107  4.5660  70.641  5.8809  61.743  7.2449  83.350  3.5278 77.439  4.6778 5.910667       5.858998  
1 1 1 6   5   16 o 24.995  0.9540 6.3390  0.4653  6.6170  0.6035  5.9315  0.7308  25.689  1.1746 24.301  1.5036 1.387735       1.907994  
1 1 1 6   5   17 o 54.284  2.3464 30.125  2.5294  32.376  3.8605  28.431  3.3482  55.983  3.4479 52.586  3.1835 3.397545       4.692841  
1 1 1 6   5   18 o 10.911  1.5223 1.5352  0.2421  0.7828  0.5782  1.6951  0.2666  8.8289  2.8667 12.994  1.0257 -4.165201      3.044699  
1 1 1 6   5   19 f 23.238  1.1670 5.5202  0.5334  5.1683  0.8173  5.7814  0.7040  22.556  1.8116 23.920  1.4716 -1.363848      2.333969  
1 1 1 6   5   20 o 35.399  1.7051 12.585  1.1662  11.472  1.4466  14.651  1.9710  33.361  2.1680 37.437  2.6324 -4.075268      3.410278  
1 1 1 6   5   21 o 6.1000  1.9096 -0.0773 0.4191  -0.0179 0.4898  -0.2399 0.8100  5.5666  2.4048 6.6335  2.9669 -1.066951      3.819120  
1 1 1 6   5   22 o 13.936  1.5870 1.8948  0.4171  1.6370  0.4997  2.4873  0.7575  12.553  1.9904 15.320  2.4723 -2.766280      3.173949  
1 1 1 6   5   23 o 22.624  1.1290 5.0287  0.4075  4.8566  0.4524  5.7685  0.9383  21.876  1.0341 23.372  2.0073 -1.496490      2.257993  
1 1 1 6   5   24 o 4.2972  1.2360 0.1469  0.0848  0.1653  0.0856  -0.8008 0.6149  3.9607  1.0600 4.6338  2.2332 -0.6731420     2.472027  
1 1 1 6   5   26 o 23.142  0.7849 5.2328  0.3508  6.8211  0.5995  4.4061  0.4325  25.617  1.1702 20.667  1.0464 4.949524       1.569797  
1 1 1 6   5   27 o 2.2250  0.9875 -0.0270 0.0881  -0.0270 0.0881  ?       ?       2.2250  0.9875 ?       ?      ?              ?         
1 1 1 6   6   0  o 195.168 5.7613 383.017 22.475  375.539 31.150  391.137 32.461  193.195 8.0617 197.141 8.2329 -3.945526      11.52264  
1 1 1 6   6   1  o 174.403 5.1846 305.801 18.081  311.798 25.864  300.069 25.287  176.073 7.3446 172.733 7.3197 3.340225       10.36920  
1 1 1 6   6   2  o 95.609  2.8121 91.478  5.3724  93.924  7.7998  89.271  7.4106  96.821  4.0280 94.396  3.9252 2.424408       5.624246  
1 1 1 6   6   3  o 91.621  2.6985 84.043  4.9415  82.253  6.8389  85.998  7.1479  90.603  3.7741 92.639  3.8580 -2.035500      5.397028  
1 1 1 6   6   4  o 117.785 3.4701 139.298 8.1735  138.088 11.453  140.555 11.668  117.267 4.8834 118.304 4.9313 -1.037834      6.940112  
1 1 1 6   6   5  o 85.644  2.5281 73.023  4.3052  78.308  6.5256  68.949  5.7288  88.361  3.6926 82.928  3.4541 5.433014       5.056274  
1 1 1 6   6   6  o 147.978 5.5583 205.525 14.081  256.074 30.037  191.288 15.941  158.231 9.4914 137.725 5.7872 20.50632       11.11654  
1 1 1 6   6   7  o 46.314  1.7692 17.828  1.2521  27.624  3.2634  16.137  1.3559  52.476  3.1095 40.152  1.6885 12.32404       3.538299  
1 1 1 6   6   8  o 43.255  1.3001 17.594  1.0686  22.431  1.9041  15.371  1.2910  47.325  2.0117 39.185  1.6473 8.139416       2.600152  
1 1 1 6   6   9  o 25.021  1.0700 0.0000  0.0000  ?       ?       6.2637  0.5354  ?       ?      25.021  1.0700 ?              ?         
1 1 1 6   6   10 o 120.941 3.6033 147.178 8.6630  158.172 13.151  138.751 11.514  124.844 5.2669 117.038 4.9190 7.806015       7.206697  
1 1 1 6   6   11 f 95.687  2.8366 91.545  5.3864  99.482  8.2595  85.671  7.1052  99.226  4.1619 92.148  3.8553 7.078003       5.673186  
1 1 1 6   6   12 o 39.353  1.1787 15.318  0.9174  16.787  1.4303  14.291  1.1957  40.933  1.7471 37.773  1.5827 3.159519       2.357404  
1 1 1 6   6   13 o 66.131  1.9639 43.474  2.5701  47.878  3.9988  40.374  3.3547  68.926  2.9008 63.335  2.6483 5.590519       3.927892  
1 1 1 6   6   14 o 36.258  1.1100 13.106  0.7990  13.808  1.2184  12.577  1.0583  37.099  1.6421 35.416  1.4941 1.682686       2.220051  
1 1 1 6   6   15 o 22.218  0.7387 4.6028  0.3080  5.9526  0.5654  4.0333  0.3672  24.369  1.1600 20.068  0.9149 4.300568       1.477416  
1 1 1 6   6   16 o 42.285  1.2692 17.961  1.0697  18.771  1.5922  17.295  1.4443  43.141  1.8453 41.429  1.7431 1.712528       2.538440  
1 1 1 6   6   17 f 31.866  0.9761 10.153  0.6178  10.756  0.9408  9.6947  0.8191  32.685  1.4391 31.047  1.3192 1.638031       1.952274  
1 1 1 6   6   18 o 15.135  0.6235 2.1709  0.1752  2.6430  0.3257  1.9788  0.2078  16.220  1.0040 14.049  0.7395 2.170690       1.246961  
1 1 1 6   6   19 o 18.177  0.9324 3.3211  0.3390  3.3211  0.3390  ?       ?       18.177  0.9324 ?       ?      ?              ?         
1 1 1 6   6   20 o 15.807  0.7125 2.3988  0.2067  2.2362  0.2438  2.8149  0.3898  14.918  0.8170 16.696  1.1675 -1.777965      1.424924  
1 1 1 6   6   21 o 2.6153  1.2304 0.0000  0.0000  ?       ?       -0.1831 0.1674  ?       ?      2.6153  1.2304 ?              ?         
1 1 1 6   6   22 o 25.559  1.3162 0.0000  0.0000  ?       ?       6.6680  0.6728  ?       ?      25.559  1.3162 ?              ?         
1 1 1 6   6   23 o 10.439  0.9801 0.0000  0.0000  ?       ?       1.1066  0.2046  ?       ?      10.439  0.9801 ?              ?         
1 1 1 6   6   24 o 7.9258  0.7915 0.7151  0.1093  0.8499  0.1374  0.4828  0.1804  9.1613  0.7499 6.6903  1.3941 2.471028       1.583035  
1 1 1 6   6   25 o 24.896  0.8564 6.4207  0.4252  6.9485  0.6302  5.9796  0.5761  25.822  1.2203 23.969  1.2018 1.853308       1.712719  
1 1 1 6   6   26 o 6.5736  2.3750 0.4900  0.4015  0.4900  0.4015  ?       ?       6.5736  2.3750 ?       ?      ?              ?         
1 1 1 6   6   27 o 2.7257  0.9755 -0.4337 0.1557  -0.7542 0.3990  -0.3762 0.1691  3.3251  1.6417 2.1263  1.0544 1.198732       1.951090  
1 1 1 6   7   0  o 108.059 3.1792 117.053 6.8706  117.457 9.7639  116.658 9.6698  108.243 4.5102 107.876 4.4819 0.3670044      6.358396  
1 1 1 6   7   1  o 98.172  2.8958 96.457  5.6789  99.367  8.2781  93.870  7.8052  99.565  4.1571 96.779  4.0325 2.786545       5.791630  
1 1 1 6   7   2  o 86.076  2.5347 74.194  4.3614  75.819  6.2887  72.687  6.0539  86.982  3.6149 85.170  3.5540 1.812607       5.069395  
1 1 1 6   7   3  f 177.420 5.2695 317.969 18.688  311.353 25.914  325.138 26.976  175.516 7.3821 179.323 7.5216 -3.807007      10.53900  
1 1 1 6   7   4  o 144.504 4.2745 210.522 12.351  213.065 17.676  208.096 17.266  145.349 6.0805 143.659 6.0094 1.690674       8.548999  
1 1 1 6   7   5  o 213.655 6.4492 465.677 27.513  481.739 40.309  451.667 37.646  217.012 9.2874 210.298 8.9506 6.714493       12.89836  
1 1 1 6   7   6  o 80.037  3.3566 0.0000  0.0000  ?       ?       64.303  5.3731  ?       ?      80.037  3.3566 ?              ?         
1 1 1 6   7   7  o 134.741 4.0061 181.765 10.702  198.859 16.498  169.347 14.062  140.084 5.8884 129.399 5.4335 10.68532       8.012267  
1 1 1 6   7   8  o 43.216  1.2801 18.514  1.0973  20.144  1.6866  17.319  1.4449  44.845  1.8805 41.586  1.7373 3.258667       2.560152  
1 1 1 6   7   9  o 102.651 3.0466 105.421 6.2082  114.321 9.5030  98.794  8.1998  106.357 4.4675 98.944  4.1437 7.413483       6.093292  
1 1 1 6   7   10 o 40.529  1.6970 0.0000  0.0000  ?       ?       16.454  1.3756  ?       ?      40.529  1.6970 ?              ?         
1 1 1 6   7   11 o 66.467  1.9887 43.266  2.5870  49.770  4.2113  39.324  3.2786  70.356  2.9929 62.578  2.6196 7.777737       3.977356  
1 1 1 6   7   12 o 73.925  2.2125 54.906  3.2589  57.516  4.8645  52.781  4.3896  75.494  3.2218 72.357  3.0333 3.136604       4.425026  
1 1 1 6   7   13 o 53.062  1.5807 27.999  1.6618  30.561  2.5688  26.155  2.1793  55.114  2.3305 51.011  2.1361 4.103035       3.161350  
1 1 1 6   7   14 o 62.843  1.8784 39.765  2.3509  42.025  3.5230  37.951  3.1566  64.422  2.7343 61.263  2.5762 3.159378       3.756762  
1 1 1 6   7   16 o 16.125  0.8907 2.6063  0.2873  2.6063  0.2873  ?       ?       16.125  0.8907 ?       ?      ?              ?         
1 1 1 6   7   17 o 18.559  0.6667 3.4287  0.2419  3.5883  0.3889  3.3279  0.3090  18.902  1.0288 18.216  0.8482 0.6861076      1.333398  
1 1 1 6   7   18 o 19.945  0.6940 3.8622  0.2659  4.4781  0.4561  3.5449  0.3273  21.098  1.0808 18.792  0.8710 2.306955       1.388053  
1 1 1 6   7   19 o 27.176  0.8587 7.3365  0.4591  8.1151  0.7308  6.8288  0.5901  28.331  1.2897 26.021  1.1340 2.309967       1.717355  
1 1 1 6   7   20 o 31.108  1.4100 9.8293  0.8773  9.8293  0.8773  ?       ?       31.108  1.4100 ?       ?      ?              ?         
1 1 1 6   7   21 o 9.6516  0.6020 0.9138  0.1118  1.3342  0.1729  0.6117  0.1466  11.517  0.7507 7.7858  0.9414 3.731613       1.204026  
1 1 1 6   7   22 o 6.2082  0.9063 0.4781  0.0994  0.5703  0.1170  0.2383  0.1886  7.5177  0.7778 4.8987  1.6372 2.618942       1.812622  
1 1 1 6   7   23 o 15.278  0.7243 2.3792  0.2205  2.6308  0.3141  2.1347  0.3096  16.087  0.9763 14.468  1.0700 1.619504       1.448504  
1 1 1 6   7   24 o 17.957  0.7295 3.2854  0.2607  3.7481  0.3909  2.9150  0.3498  19.088  1.0239 16.826  1.0393 2.261673       1.458976  
1 1 1 6   7   25 o 11.228  0.8006 1.2855  0.1798  1.2855  0.1798  ?       ?       11.228  0.8006 ?       ?      ?              ?         
1 1 1 6   7   26 o 4.5794  1.6698 0.0000  0.0000  ?       ?       0.2040  0.1989  ?       ?      4.5794  1.6698 ?              ?         
1 1 1 6   7   27 o 7.6172  1.4167 0.7225  0.1974  0.5935  0.4502  0.7532  0.2196  6.8618  2.5115 8.3725  1.3117 -1.510683      2.833377  
1 1 1 6   8   0  o 75.348  2.2161 56.810  3.3367  58.183  4.8403  55.567  4.6061  76.212  3.1756 74.483  3.0920 1.729752       4.432259  
1 1 1 6   8   1  o 92.216  3.3318 85.371  5.7876  85.519  10.044  85.297  7.0813  92.209  5.4466 92.224  3.8392 -0.1448059E-01 6.663686  
1 1 1 6   8   2  o 30.054  0.8965 9.0154  0.5381  8.6851  0.7364  9.3936  0.7880  29.465  1.2496 30.643  1.2858 -1.177980      1.793026  
1 1 1 6   8   3  o 94.135  2.7745 88.952  5.2236  88.887  7.3923  89.017  7.3822  94.100  3.9279 94.170  3.9196 -0.6980133E-01 5.549026  
1 1 1 6   8   4  o 153.355 4.5551 237.886 13.962  242.997 20.174  233.187 19.344  154.915 6.5113 151.796 6.3717 3.119339       9.110202  
1 1 1 6   8   5  f 102.345 4.2935 0.0000  0.0000  ?       ?       105.433 8.7883  ?       ?      102.345 4.2935 ?              ?         
1 1 1 6   8   6  o 184.421 5.5417 347.776 20.407  360.473 29.904  336.709 27.917  187.486 7.9749 181.355 7.6968 6.130966       11.08334  
1 1 1 6   8   7  o 21.001  0.6738 4.2559  0.2746  5.0496  0.4604  3.8179  0.3420  22.466  1.0247 19.536  0.8754 2.929804       1.347689  
1 1 1 6   8   8  o 118.167 3.5151 140.983 8.2836  147.918 12.287  135.204 11.216  120.785 5.0861 115.549 4.8534 5.236473       7.030178  
1 1 1 6   8   9  o 40.668  1.7028 0.0000  0.0000  ?       ?       16.567  1.3850  ?       ?      40.668  1.7028 ?              ?         
1 1 1 6   8   10 o 109.885 3.2704 120.941 7.1237  132.354 10.990  112.672 9.3548  114.249 4.8099 105.522 4.4326 8.726692       6.540896  
1 1 1 6   8   11 o 73.376  2.2100 54.203  3.2353  55.565  4.7687  53.042  4.4038  74.211  3.2129 72.541  3.0354 1.669914       4.420020  
1 1 1 6   8   12 o 101.601 3.0483 104.891 6.1729  110.378 9.1978  100.395 8.3267  103.954 4.4239 99.247  4.1950 4.707512       6.096645  
1 1 1 6   8   13 o 16.848  0.8197 0.0000  0.0000  ?       ?       2.8415  0.2762  ?       ?      16.848  0.8197 ?              ?         
1 1 1 6   8   14 f 41.562  1.2557 17.379  1.0426  17.615  1.5158  17.168  1.4362  41.823  1.8122 41.301  1.7387 0.5228462      2.511389  
1 1 1 6   8   15 o 46.871  1.4105 22.222  1.3221  22.215  1.8848  22.228  1.8550  46.860  2.0111 46.882  1.9783 -0.2261353E-01 2.821068  
1 1 1 6   8   17 o 18.534  0.6670 3.3418  0.2385  3.8539  0.4044  3.0685  0.2954  19.581  1.0327 17.487  0.8446 2.093977       1.334070  
1 1 1 6   8   18 o 14.918  0.6065 2.2058  0.1771  2.3808  0.2854  2.0962  0.2259  15.387  0.9275 14.449  0.7816 0.9370623      1.212915  
1 1 1 6   8   19 o 23.700  0.7913 5.6042  0.3682  6.0259  0.5877  5.3319  0.4723  24.406  1.2041 22.994  1.0270 1.412363       1.582597  
1 1 1 6   8   20 o 36.323  1.1380 13.528  0.8257  13.487  1.1974  13.565  1.1401  36.247  1.6517 36.399  1.5661 -0.1520157     2.276083  
1 1 1 6   8   21 o 28.200  0.9267 8.1338  0.5198  8.1285  0.7762  8.1382  0.6999  28.159  1.3783 28.242  1.2391 -0.8336258E-01 1.853401  
1 1 1 6   8   22 o 25.000  1.1149 0.0000  0.0000  ?       ?       6.3757  0.5574  ?       ?      25.000  1.1149 ?              ?         
1 1 1 6   8   23 o 10.552  1.1384 0.0000  0.0000  ?       ?       1.1498  0.2402  ?       ?      10.552  1.1384 ?              ?         
1 1 1 6   8   25 o 10.161  0.7257 1.0592  0.1371  1.0427  0.1654  1.0956  0.2450  10.098  0.8188 10.223  1.1983 -0.1253061     1.451335  
1 1 1 6   8   26 o 12.789  0.8607 1.6822  0.2202  1.6822  0.2202  ?       ?       12.789  0.8607 ?       ?      ?              ?         
1 1 1 6   8   27 o 6.4614  2.6376 0.4449  0.5399  0.4449  0.5399  ?       ?       6.4614  2.6376 ?       ?      ?              ?         
1 1 1 6   9   0  o 89.402  2.6323 80.142  4.7046  81.569  6.7720  78.810  6.5407  90.168  3.7552 88.635  3.6897 1.532768       5.264531  
1 1 1 6   9   1  o 19.411  0.8627 0.0000  0.0000  ?       ?       3.7686  0.3349  ?       ?      19.411  0.8627 ?              ?         
1 1 1 6   9   2  o 57.172  1.6837 32.673  1.9221  33.854  2.8164  31.642  2.6297  58.136  2.4223 56.207  2.3393 1.928204       3.367460  
1 1 1 6   9   3  o 62.760  1.8493 39.154  2.3061  42.252  3.5111  36.803  3.0583  64.921  2.7041 60.599  2.5233 4.321251       3.698597  
1 1 1 6   9   4  o 80.628  3.3720 65.287  5.4375  65.287  5.4375  ?       ?       80.628  3.3720 ?       ?      ?              ?         
1 1 1 6   9   5  o 144.807 4.3165 212.095 12.456  224.111 18.588  202.301 16.781  148.454 6.2606 141.161 5.9441 7.292709       8.632941  
1 1 1 6   9   6  o 71.214  2.1014 50.584  2.9764  54.206  4.5029  47.773  3.9666  73.453  3.0652 68.976  2.8753 4.477089       4.202722  
1 1 1 6   9   7  o 88.265  2.6122 77.969  4.5866  83.378  6.9311  73.754  6.1176  90.950  3.8104 85.580  3.5742 5.369148       5.224349  
1 1 1 6   9   8  o 91.452  2.7174 84.149  4.9589  87.578  7.3147  81.232  6.7457  93.154  3.9261 89.750  3.7581 3.404320       5.434843  
1 1 1 6   9   9  o 77.915  2.3404 58.712  3.5236  70.413  5.9814  52.494  4.3606  83.581  3.5782 72.248  3.0178 11.33231       4.680849  
1 1 1 6   9   10 o 63.951  1.9193 41.121  2.4512  41.860  3.5781  40.468  3.3646  64.482  2.7745 63.419  2.6527 1.063114       3.838562  
1 1 1 6   9   11 o 117.140 3.5478 140.233 8.2739  148.645 12.430  133.542 11.087  120.179 5.1716 114.101 4.8583 6.078560       7.095661  
1 1 1 6   9   12 f 53.232  1.9823 27.147  1.8558  31.973  3.7580  25.591  2.1342  56.053  3.3522 50.411  2.1168 5.642212       3.964610  
1 1 1 6   9   13 o 39.554  1.6705 15.727  1.3153  16.821  1.9790  14.861  1.7604  40.767  2.4273 38.342  2.2957 2.424835       3.340941  
1 1 1 6   9   14 o 27.669  1.1804 7.5927  0.6459  8.5358  1.0093  6.9384  0.8407  29.093  1.7346 26.246  1.6015 2.846874       2.360874  
1 1 1 6   9   15 o 21.035  0.9229 4.4417  0.3878  4.7116  0.5647  4.2009  0.5334  21.639  1.3050 20.432  1.3054 1.206375       1.845811  
1 1 1 6   9   16 o 2.8864  0.8140 0.0016  0.0863  0.1147  0.0967  -0.4450 0.1921  3.4901  1.1721 2.2827  1.1299 1.207412       1.628037  
1 1 1 6   9   17 o 12.290  1.0769 0.0000  0.0000  ?       ?       1.5216  0.2647  ?       ?      12.290  1.0769 ?              ?         
1 1 1 6   9   18 o 31.148  0.9867 9.6402  0.6013  10.815  0.9767  8.9228  0.7631  32.610  1.4975 29.685  1.2853 2.924824       1.973493  
1 1 1 6   9   19 o 41.556  1.5837 18.314  1.2823  19.345  1.6695  16.830  2.0024  43.241  1.9304 39.871  2.5111 3.369171       3.167386  
1 1 1 6   9   20 o 26.931  0.8751 7.3739  0.4684  7.5035  0.7054  7.2717  0.6265  27.116  1.3006 26.745  1.1712 0.3713131      1.750236  
1 1 1 6   9   21 o 16.340  0.6486 2.6745  0.2074  2.8563  0.3340  2.5605  0.2645  16.767  0.9959 15.913  0.8311 0.8539200      1.297151  
1 1 1 6   9   23 o 8.8972  1.0402 0.0000  0.0000  ?       ?       0.8167  0.1851  ?       ?      8.8972  1.0402 ?              ?         
1 1 1 6   9   24 o 8.1445  0.9254 0.7589  0.1285  0.8279  0.1538  0.5997  0.2338  8.9898  0.8554 7.2992  1.6412 1.690622       1.850732  
1 1 1 6   9   25 o 3.5376  1.5785 0.0000  0.0000  ?       ?       -0.0507 0.2281  ?       ?      3.5376  1.5785 ?              ?         
1 1 1 6   9   26 f 2.2298  1.0730 -0.1902 0.1406  -0.1902 0.1406  ?       ?       2.2298  1.0730 ?       ?      ?              ?         
1 1 1 6   9   27 o 4.8566  2.4108 0.0000  0.0000  ?       ?       -1.1327 0.8931  ?       ?      4.8566  2.4108 ?              ?         
1 1 1 6   10  0  o 100.832 3.6535 102.739 6.9718  103.215 8.5847  101.816 11.948  101.312 4.2368 100.352 5.9533 0.9599838      7.306977  
1 1 1 6   10  1  o 70.603  2.9456 50.147  4.1592  49.851  5.8508  50.448  5.9137  70.394  4.1558 70.812  4.1757 -0.4182281     5.891228  
1 1 1 6   10  2  o 35.909  1.5013 12.917  1.0782  12.941  1.5256  12.892  1.5240  35.943  2.1223 35.876  2.1240 0.6733704E-01  3.002594  
1 1 1 6   10  3  f 22.215  0.9532 4.9219  0.4226  5.1900  0.6234  4.6939  0.5748  22.773  1.3687 21.657  1.3269 1.115383       1.906350  
1 1 1 6   10  4  o 20.754  1.2529 4.3107  0.5201  4.3107  0.5201  ?       ?       20.754  1.2529 ?       ?      ?              ?         
1 1 1 6   10  5  o 140.640 6.0593 204.952 17.013  212.911 24.978  198.066 23.235  143.083 8.7285 138.197 8.4066 4.885818       12.11851  
1 1 1 6   10  6  o 54.818  1.9787 30.426  2.0755  31.040  2.5977  29.343  3.4514  55.626  2.3350 54.011  3.1951 1.615860       3.957409  
1 1 1 6   10  7  o 125.310 3.7475 159.594 9.3912  158.042 13.187  161.192 13.377  124.696 5.2878 125.924 5.3116 -1.227539      7.494920  
1 1 1 6   10  8  o 73.656  2.1900 54.555  3.2244  53.237  4.4716  55.982  4.6540  72.734  3.0739 74.578  3.1202 -1.843895      4.380041  
1 1 1 6   10  9  o 99.599  2.9746 100.635 5.9174  103.839 8.6406  97.805  8.1206  101.064 4.2748 98.135  4.1375 2.929504       5.949159  
1 1 1 6   10  10 o 64.386  1.9156 41.746  2.4643  42.846  3.5823  40.758  3.3952  65.183  2.7479 63.590  2.6696 1.593273       3.831138  
1 1 1 6   10  11 o 40.292  1.6963 0.0000  0.0000  ?       ?       16.309  1.3670  ?       ?      40.292  1.6963 ?              ?         
1 1 1 6   10  12 o 20.539  0.7270 4.2347  0.2979  3.8953  0.4214  4.5738  0.4212  19.713  1.0688 21.365  0.9858 -1.651861      1.453945  
1 1 1 6   10  13 o 15.380  0.8658 2.3704  0.2663  2.3704  0.2663  ?       ?       15.380  0.8658 ?       ?      ?              ?         
1 1 1 6   10  14 o 14.095  0.5827 1.9577  0.1620  2.1913  0.2559  1.8014  0.2093  14.783  0.8654 13.407  0.7806 1.376537       1.165470  
1 1 1 6   10  15 o 7.8146  0.7567 0.6123  0.1183  0.6123  0.1183  ?       ?       7.8146  0.7567 ?       ?      ?              ?         
1 1 1 6   10  16 o 12.109  0.8133 0.0000  0.0000  ?       ?       1.4722  0.1970  ?       ?      12.109  0.8133 ?              ?         
1 1 1 6   10  17 o 12.954  0.8004 0.0000  0.0000  ?       ?       1.6856  0.2074  ?       ?      12.954  0.8004 ?              ?         
1 1 1 6   10  18 o 26.532  0.8723 7.1197  0.4595  7.2278  0.6949  7.0356  0.6126  26.692  1.3018 26.373  1.1613 0.3186798      1.744529  
1 1 1 6   10  19 o 5.7985  1.3928 0.0000  0.0000  ?       ?       0.3570  0.1597  ?       ?      5.7985  1.3928 ?              ?         
1 1 1 6   10  21 o 2.2192  0.7448 -0.1596 0.0908  -0.0660 0.1079  -0.3869 0.1681  2.3150  1.0541 2.1234  1.0526 0.1916196      1.489651  
1 1 1 6   10  22 o 5.9091  1.8518 0.0000  0.0000  ?       ?       0.3866  0.2431  ?       ?      5.9091  1.8518 ?              ?         
1 1 1 6   10  23 o 11.896  0.7767 1.4735  0.1693  1.4836  0.2031  1.4506  0.3064  12.050  0.8428 11.742  1.3048 0.3082275      1.553375  
1 1 1 6   10  24 o 7.5432  3.4066 0.0000  0.0000  ?       ?       0.4678  1.0924  ?       ?      7.5432  3.4066 ?              ?         
1 1 1 6   10  25 o 10.362  2.0882 0.6555  0.1576  0.6097  0.1590  3.1134  1.1650  7.6383  1.0410 13.085  4.0447 -5.446414      4.176486  
1 1 1 6   10  26 o 4.8689  2.4499 0.0000  0.0000  ?       ?       -1.7798 1.0650  ?       ?      4.8689  2.4499 ?              ?         
1 1 1 6   11  0  o 101.977 3.0141 104.721 6.1468  103.954 8.6200  105.513 8.7677  101.601 4.2421 102.353 4.2831 -0.7521591     6.028291  
1 1 1 6   11  1  o 90.390  2.6866 81.826  4.8377  86.361  7.2365  78.161  6.5050  92.628  3.9062 88.152  3.6897 4.476326       5.373254  
1 1 1 6   11  2  o 52.474  1.5725 27.410  1.6406  29.296  2.4868  25.956  2.1831  54.058  2.3001 50.891  2.1449 3.166454       3.145050  
1 1 1 6   11  3  o 66.140  1.9562 43.769  2.5805  45.847  3.8244  42.032  3.4963  67.570  2.8299 64.710  2.7015 2.860413       3.912382  
1 1 1 6   11  4  o 100.182 2.9686 101.294 5.9456  103.067 8.5572  99.640  8.2669  101.020 4.2354 99.344  4.1608 1.676193       5.937245  
1 1 1 6   11  5  o 35.807  1.5249 0.0000  0.0000  ?       ?       12.839  1.0921  ?       ?      35.807  1.5249 ?              ?         
1 1 1 6   11  6  o 91.564  2.7572 84.527  5.0448  85.896  7.3119  83.284  6.9691  92.258  3.9628 90.871  3.8346 1.386917       5.514347  
1 1 1 6   11  7  o 145.996 4.4155 219.254 12.882  224.859 18.693  214.185 17.777  147.715 6.3273 144.277 6.1605 3.437195       8.831035  
1 1 1 6   11  8  o 38.958  1.1910 15.206  0.9258  15.402  1.3604  15.038  1.2636  39.188  1.7358 38.729  1.6314 0.4592056      2.382079  
1 1 1 6   11  9  o 12.164  0.8670 0.0000  0.0000  ?       ?       1.4809  0.2109  ?       ?      12.164  0.8670 ?              ?         
1 1 1 6   11  10 f 41.887  1.2668 17.639  1.0612  17.297  1.4960  17.987  1.5055  41.476  1.8035 42.299  1.7796 -0.8222923     2.533656  
1 1 1 6   11  11 o 45.693  1.3827 21.049  1.2636  20.943  1.7861  21.155  1.7879  45.577  1.9594 45.808  1.9516 -0.2314644     2.765479  
1 1 1 6   11  12 o 7.9255  0.8368 0.6294  0.1326  0.6294  0.1326  ?       ?       7.9255  0.8368 ?       ?      ?              ?         
1 1 1 6   11  13 o 17.764  0.8076 3.0624  0.2728  2.8436  0.3323  3.5152  0.4780  16.833  0.9869 18.694  1.2786 -1.860210      1.615177  
1 1 1 6   11  14 o 21.914  0.8979 4.8042  0.3776  4.7179  0.4698  4.9617  0.6346  21.661  1.0845 22.168  1.4314 -0.5072041     1.795839  
1 1 1 6   11  15 o 14.843  1.7545 2.8693  0.4059  1.3869  0.7775  3.4248  0.4759  11.272  3.2625 18.414  1.2923 -7.141632      3.509081  
1 1 1 6   11  16 o 17.555  1.2863 2.1064  0.3079  4.8948  0.9867  1.8056  0.3241  21.741  2.2692 13.370  1.2120 8.371182       2.572640  
1 1 1 6   11  17 o 23.175  1.2397 6.0243  0.4917  4.4244  0.9092  6.6856  0.5846  20.629  2.2038 25.721  1.1363 -5.091818      2.479474  
1 1 1 6   11  18 o 11.136  3.1242 1.4119  0.7239  1.4119  0.7239  ?       ?       11.136  3.1242 ?       ?      ?              ?         
1 1 1 6   11  19 o 9.5184  0.8297 0.9152  0.1579  0.9152  0.1579  ?       ?       9.5184  0.8297 ?       ?      ?              ?         
1 1 1 6   11  20 f 5.6624  0.9040 0.3614  0.0997  0.4305  0.1245  0.2383  0.1662  6.5111  0.9564 4.8138  1.5344 1.697339       1.808086  
1 1 1 6   11  21 o 6.6326  0.8095 0.4490  0.0996  0.4223  0.1217  0.5033  0.1733  6.4240  0.9471 6.8412  1.3132 -0.4172287     1.619073  
1 1 1 6   11  22 o 10.353  0.6341 1.0807  0.1299  0.9973  0.1698  1.1987  0.2020  9.8863  0.8585 10.819  0.9334 -0.9327593     1.268180  
1 1 1 6   11  23 o 10.289  0.9947 0.0000  0.0000  ?       ?       1.0942  0.2047  ?       ?      10.289  0.9947 ?              ?         
1 1 1 6   11  24 o 4.2405  1.3957 0.1895  0.1371  0.1895  0.1371  ?       ?       4.2405  1.3957 ?       ?      ?              ?         
1 1 1 6   11  25 o 4.4480  1.1538 0.1414  0.1267  0.0635  0.1493  0.3415  0.2392  3.4013  1.3875 5.4947  1.8439 -2.093382      2.307565  
1 1 1 6   11  26 o 4.3313  1.4436 0.2055  0.1466  0.2055  0.1466  ?       ?       4.3313  1.4436 ?       ?      ?              ?         
1 1 1 6   12  0  o 90.370  3.8050 82.844  6.8764  82.131  9.6411  83.583  9.8105  89.980  5.3573 90.761  5.4046 -0.7805939     7.609914  
1 1 1 6   12  1  o 95.784  4.0538 91.154  7.6201  104.559 12.287  82.776  9.7137  101.274 6.0664 90.294  5.3790 10.98042       8.107663  
1 1 1 6   12  2  o 115.239 4.9096 136.380 11.315  137.073 16.087  135.701 15.918  115.520 6.9630 114.958 6.9233 0.5621414      9.819130  
1 1 1 6   12  3  o 5.0423  2.1416 0.0011  0.3768  0.0011  0.3768  ?       ?       5.0423  2.1416 ?       ?      ?              ?         
1 1 1 6   12  4  o 54.472  2.2935 29.611  2.4837  27.770  3.3014  32.013  3.7701  52.547  3.1414 56.398  3.3424 -3.851166      4.586929  
1 1 1 6   12  5  o 27.434  1.3254 6.5732  0.6760  4.9843  0.7974  10.633  1.2747  22.302  1.7878 32.567  1.9571 -10.26535      2.650749  
1 1 1 6   12  6  o 50.403  2.1372 25.519  2.1496  24.341  2.9230  26.906  3.1723  49.147  2.9737 51.659  3.0704 -2.512112      4.274417  
1 1 1 6   12  7  o 44.804  1.9301 20.145  1.7256  18.976  2.3453  21.525  2.5478  43.396  2.7022 46.212  2.7567 -2.816261      3.860207  
1 1 1 6   12  8  f 67.338  2.8730 46.322  3.8692  45.938  5.4442  46.713  5.4999  67.058  4.0593 67.618  4.0669 -0.5602722     5.746094  
1 1 1 6   12  9  o 28.989  1.2214 8.8466  0.6732  6.8036  1.0512  10.267  0.8764  25.990  2.0224 31.988  1.3699 -5.998848      2.442717  
1 1 1 6   12  10 o 39.051  1.6012 11.305  0.8322  21.815  2.6761  10.180  0.8756  46.265  2.8921 31.837  1.3751 14.42895       3.202383  
1 1 1 6   12  11 o 41.228  1.2480 17.140  1.0280  17.390  1.4930  16.915  1.4175  41.507  1.7985 40.950  1.7308 0.5567398      2.496083  
1 1 1 6   12  12 o 18.355  0.8863 0.0000  0.0000  ?       ?       3.3788  0.3254  ?       ?      18.355  0.8863 ?              ?         
1 1 1 6   12  13 o 21.234  0.7523 4.4822  0.3127  4.7750  0.5027  4.2974  0.3994  21.783  1.1539 20.684  0.9656 1.098619       1.504571  
1 1 1 6   12  14 o 11.714  0.8118 1.3776  0.1902  1.3776  0.1902  ?       ?       11.714  0.8118 ?       ?      ?              ?         
1 1 1 6   12  15 o 23.924  0.8175 5.7747  0.3867  5.7874  0.5933  5.7654  0.5099  23.931  1.2396 23.918  1.0659 0.1301765E-01  1.634915  
1 1 1 6   12  16 o 23.781  1.0642 0.0000  0.0000  ?       ?       5.7068  0.5061  ?       ?      23.781  1.0642 ?              ?         
1 1 1 6   12  17 f 9.9828  0.9331 0.0000  0.0000  ?       ?       1.0054  0.1863  ?       ?      9.9828  0.9331 ?              ?         
1 1 1 6   12  18 o 5.4182  1.1181 0.3095  0.1170  0.3095  0.1170  ?       ?       5.4182  1.1181 ?       ?      ?              ?         
1 1 1 6   12  19 o 5.6919  1.1193 0.3414  0.1229  0.3414  0.1229  ?       ?       5.6919  1.1193 ?       ?      ?              ?         
1 1 1 6   12  20 o 4.4507  0.9920 0.2152  0.0997  0.2589  0.1195  0.1150  0.1810  4.9015  1.2218 3.9999  1.5632 0.9016109      1.984002  
1 1 1 6   12  21 o 3.1684  0.9277 0.0238  0.1014  0.1006  0.1238  -0.1326 0.1768  3.5011  1.3110 2.8358  1.3130 0.6653106      1.855435  
1 1 1 6   12  22 o 8.7039  0.9355 0.7798  0.1628  0.7798  0.1628  ?       ?       8.7039  0.9355 ?       ?      ?              ?         
1 1 1 6   12  23 o 7.6899  0.9280 0.6733  0.1323  0.9205  0.1829  0.4019  0.1917  9.4267  0.9702 5.9531  1.5823 3.473547       1.856057  
1 1 1 6   12  24 o 2.4497  0.8391 -0.2477 0.1209  -0.2644 0.1543  -0.2210 0.1947  2.1933  1.0705 2.7061  1.2925 -0.5128212     1.678282  
1 1 1 6   12  25 o 3.9216  1.6741 0.0000  0.0000  ?       ?       0.0604  0.2323  ?       ?      3.9216  1.6741 ?              ?         
1 1 1 6   13  0  o 17.908  0.8230 0.0000  0.0000  ?       ?       3.2082  0.2948  ?       ?      17.908  0.8230 ?              ?         
1 1 1 6   13  1  o 95.003  2.8250 91.116  5.3676  91.073  7.6134  91.158  7.5687  94.978  4.0080 95.028  3.9823 -0.5028534E-01 5.650025  
1 1 1 6   13  2  o 82.364  2.4521 67.932  4.0209  64.586  5.3867  72.142  6.0425  80.103  3.3623 84.624  3.5702 -4.521179      4.904232  
1 1 1 6   13  3  o 72.040  3.0106 52.212  4.3376  52.212  4.3376  ?       ?       72.040  3.0106 ?       ?      ?              ?         
1 1 1 6   13  4  f 30.387  0.9476 8.9495  0.5614  10.572  0.9277  8.0123  0.7051  32.487  1.4278 28.287  1.2463 4.199192       1.895216  
1 1 1 6   13  5  o 120.076 3.6224 147.931 8.6991  147.977 12.329  147.886 12.276  120.088 5.1334 120.063 5.1122 0.2418518E-01  7.244733  
1 1 1 6   13  6  o 40.844  1.7255 0.0000  0.0000  ?       ?       16.740  1.4095  ?       ?      40.844  1.7255 ?              ?         
1 1 1 6   13  7  o 62.044  1.8676 38.860  2.3156  37.565  3.1978  40.288  3.3575  60.963  2.6227 63.124  2.6595 -2.160778      3.735168  
1 1 1 6   13  8  o 21.394  0.7300 4.4357  0.3029  5.1932  0.5077  4.0171  0.3774  22.761  1.1152 20.026  0.9423 2.735823       1.460026  
1 1 1 6   13  9  o 39.802  1.2069 15.937  0.9600  15.372  1.3274  16.556  1.3902  39.065  1.6990 40.539  1.7146 -1.474247      2.413800  
1 1 1 6   13  10 o 13.459  0.6026 1.8063  0.1616  1.9183  0.2415  1.7156  0.2175  13.834  0.8729 13.084  0.8310 0.7499714      1.205221  
1 1 1 6   13  11 f 22.290  0.7566 4.9391  0.3314  5.2602  0.5265  4.7283  0.4265  22.876  1.1507 21.704  0.9826 1.172323       1.513165  
1 1 1 6   13  12 o 9.1158  0.9842 0.0000  0.0000  ?       ?       0.8348  0.1794  ?       ?      9.1158  0.9842 ?              ?         
1 1 1 6   13  13 o 18.969  0.6966 3.4465  0.2533  4.2282  0.4401  3.0594  0.3097  20.489  1.0739 17.448  0.8874 3.040695       1.393124  
1 1 1 6   13  14 o 2.5308  1.1054 -0.0219 0.1057  -0.0219 0.1057  ?       ?       2.5308  1.1054 ?       ?      ?              ?         
1 1 1 6   13  15 f 27.560  0.9304 7.7275  0.5111  7.2620  0.7388  8.1546  0.7077  26.742  1.3812 28.378  1.2470 -1.635893      1.860853  
1 1 1 6   13  16 o 11.301  0.8207 1.2859  0.1855  1.2859  0.1855  ?       ?       11.301  0.8207 ?       ?      ?              ?         
1 1 1 6   13  17 o 6.7836  1.3257 0.0000  0.0000  ?       ?       0.4867  0.1734  ?       ?      6.7836  1.3257 ?              ?         
1 1 1 6   13  18 o 3.9229  0.9818 0.1431  0.0951  0.1737  0.1145  0.0752  0.1708  4.1097  1.2676 3.7361  1.4995 0.3736126      1.963547  
1 1 1 6   13  19 o 16.468  0.9027 0.0000  0.0000  ?       ?       2.7672  0.2973  ?       ?      16.468  0.9027 ?              ?         
1 1 1 6   13  20 o 13.941  0.6533 1.9871  0.1819  2.0184  0.2656  1.9596  0.2496  14.037  0.9462 13.846  0.9012 0.1906328      1.306674  
1 1 1 6   13  21 o 3.2048  0.9789 -0.0059 0.1046  -0.0312 0.1238  0.0570  0.1954  2.6564  1.1760 3.7532  1.5652 -1.096802      1.957739  
1 1 1 6   13  23 o 2.4284  1.1626 -0.1941 0.1599  -0.1941 0.1599  ?       ?       2.4284  1.1626 ?       ?      ?              ?         
1 1 1 6   13  24 o 15.194  0.8514 2.4887  0.2560  2.5164  0.3404  2.4526  0.3885  15.375  1.1069 15.013  1.2940 0.3617744      1.702879  
1 1 1 6   14  0  o 46.684  1.6979 21.628  1.4727  22.534  2.6495  21.224  1.7716  47.353  2.7976 46.016  1.9250 1.337563       3.395898  
1 1 1 6   14  1  o 99.196  2.9501 99.639  5.8511  101.095 8.3998  98.266  8.1550  99.890  4.2045 98.502  4.1395 1.388168       5.900286  
1 1 1 6   14  2  o 42.699  1.2730 18.273  1.0864  18.569  1.5685  18.000  1.5063  43.030  1.8226 42.368  1.7776 0.6620522      2.545929  
1 1 1 6   14  3  o 36.229  1.3374 13.120  0.9134  13.017  1.1164  13.328  1.5886  36.037  1.5489 36.421  2.1808 -0.3849297     2.674887  
1 1 1 6   14  5  o 43.902  1.3250 19.285  1.1580  20.229  1.7383  18.532  1.5527  44.856  1.9377 42.948  1.8076 1.908421       2.649935  
1 1 1 6   14  6  o 82.710  2.4947 69.882  4.1246  68.254  5.7222  71.642  5.9506  81.722  3.5010 83.698  3.5548 -1.975868      4.989339  
1 1 1 6   14  8  o 52.455  1.5794 27.839  1.6547  26.817  2.2692  28.999  2.4180  51.439  2.2058 53.472  2.2610 -2.033295      3.158721  
1 1 1 6   14  9  o 20.210  0.6979 3.8811  0.2696  4.8381  0.4726  3.4193  0.3283  21.953  1.0763 18.467  0.8888 3.486183       1.395869  
1 1 1 6   14  10 f 19.198  0.6966 3.4508  0.2538  4.5128  0.4546  2.9699  0.3059  21.192  1.0726 17.205  0.8890 3.987291       1.393106  
1 1 1 6   14  11 o 34.563  1.0815 12.083  0.7461  12.066  1.0896  12.098  1.0239  34.527  1.5779 34.599  1.4796 -0.7127762E-01 2.163098  
1 1 1 6   14  12 o 9.2214  0.6000 0.7954  0.1065  0.6450  0.1306  1.0931  0.1837  8.0140  0.8149 10.429  0.8808 -2.414842      1.199963  
1 1 1 6   14  13 o 28.688  0.9333 8.3469  0.5346  8.0720  0.7699  8.6027  0.7429  28.219  1.3642 29.157  1.2740 -0.9381371     1.866573  
1 1 1 6   14  14 o 21.615  0.7763 4.6886  0.3286  4.8696  0.5249  4.5720  0.4214  21.936  1.1964 21.295  0.9894 0.6409817      1.552516  
1 1 1 6   14  15 o 6.9788  1.6150 0.5100  0.1708  -0.2947 0.8520  0.5437  0.1743  6.6381  3.0025 7.3195  1.1908 -0.6813941     3.230064  
1 1 1 6   14  16 o 2.7943  0.8235 -0.0440 0.0936  0.0976  0.1101  -0.4123 0.1776  3.4088  1.2427 2.1798  1.0808 1.229055       1.646954  
1 1 1 6   14  17 o 5.0057  1.1072 0.1554  0.1059  0.0823  0.1171  0.4853  0.2487  3.3358  1.2682 6.6756  1.8154 -3.339770      2.214482  
1 1 1 6   14  18 o 19.917  0.9540 3.9274  0.3687  5.1207  0.6205  3.2764  0.4583  22.096  1.4041 17.738  1.2920 4.358189       1.908040  
1 1 1 6   14  19 o 8.3318  1.0100 0.9026  0.1481  1.2795  0.1899  0.3175  0.2365  11.200  0.8475 5.4633  1.8336 5.737038       2.019996  
1 1 1 6   14  20 o 16.343  0.7015 2.6211  0.2221  3.3379  0.3759  2.2370  0.2752  17.944  1.0475 14.743  0.9334 3.200377       1.403062  
1 1 1 6   14  21 o 8.9369  1.0425 0.8311  0.1863  0.8311  0.1863  ?       ?       8.9369  1.0425 ?       ?      ?              ?         
1 1 1 6   14  22 o 6.2689  1.6596 0.0000  0.0000  ?       ?       0.4587  0.2114  ?       ?      6.2689  1.6596 ?              ?         
1 1 1 6   14  23 o 11.461  1.0190 0.0000  0.0000  ?       ?       1.3867  0.2336  ?       ?      11.461  1.0190 ?              ?         
1 1 1 6   15  0  o 90.247  2.6887 82.576  4.8523  83.224  6.9265  81.952  6.7997  90.588  3.8230 89.907  3.7815 0.6817856      5.377332  
1 1 1 6   15  2  o 52.512  2.2044 0.0000  0.0000  ?       ?       27.735  2.3151  ?       ?      52.512  2.2044 ?              ?         
1 1 1 6   15  3  o 20.971  0.9616 0.0000  0.0000  ?       ?       4.4037  0.4033  ?       ?      20.971  0.9616 ?              ?         
1 1 1 6   15  4  o 7.3934  1.0682 0.0000  0.0000  ?       ?       0.5477  0.1580  ?       ?      7.3934  1.0682 ?              ?         
1 1 1 6   15  5  o 60.510  1.8130 37.112  2.1937  37.557  3.1406  36.689  3.0654  60.859  2.5802 60.162  2.5477 0.6972580      3.626024  
1 1 1 6   15  6  o 6.8860  1.1332 0.0000  0.0000  ?       ?       0.4758  0.1561  ?       ?      6.8860  1.1332 ?              ?         
1 1 1 6   15  7  f 36.760  1.1320 13.571  0.8308  12.777  1.1350  14.487  1.2193  35.607  1.5938 37.913  1.6081 -2.305714      2.264086  
1 1 1 6   15  8  o 25.636  0.8502 6.6234  0.4344  6.3873  0.6345  6.8318  0.5960  25.198  1.2589 26.074  1.1429 -0.8755550     1.700368  
1 1 1 6   15  9  o 13.496  0.6218 1.7753  0.1639  2.0702  0.2690  1.6012  0.2067  14.359  0.9366 12.634  0.8180 1.724786       1.243545  
1 1 1 6   15  10 o 13.414  0.7017 1.7843  0.1831  1.7080  0.2311  1.9129  0.3000  13.041  0.8862 13.787  1.0881 -0.7455454     1.403342  
1 1 1 6   15  11 o 18.995  0.8619 3.6422  0.3272  3.8371  0.4673  3.4547  0.4583  19.496  1.1984 18.493  1.2392 1.003035       1.723876  
1 1 1 6   15  12 o 30.230  1.3110 9.2912  0.7869  10.174  1.2037  8.6326  1.0399  31.444  1.9141 29.015  1.7921 2.428671       2.622050  
1 1 1 6   15  13 f 34.140  1.4891 0.0000  0.0000  ?       ?       11.889  1.0168  ?       ?      34.140  1.4891 ?              ?         
1 1 1 6   15  14 o 13.736  0.6612 1.7554  0.1732  2.4429  0.3070  1.4343  0.2098  15.547  0.9874 11.926  0.8797 3.621119       1.322404  
1 1 1 6   15  15 o 4.4669  1.0185 0.1682  0.0972  0.1156  0.1150  0.3005  0.1823  3.5931  1.2736 5.3407  1.5898 -1.747531      2.037091  
1 1 1 6   15  16 f 9.3859  0.7599 0.9403  0.1342  1.2547  0.1859  0.5981  0.1939  11.138  0.8344 7.6336  1.2703 3.504508       1.519856  
1 1 1 6   15  19 o 28.761  0.9861 8.8086  0.5653  8.8162  0.8338  8.8022  0.7690  28.698  1.4527 28.824  1.3340 -0.1262875     1.972219  
1 1 1 6   15  20 o 14.833  1.0040 2.2828  0.2978  2.2828  0.2978  ?       ?       14.833  1.0040 ?       ?      ?              ?         
1 1 1 6   15  22 f 7.4001  1.0972 0.2395  0.1490  0.0213  0.1610  1.5410  0.3932  3.2344  1.3876 11.566  1.7000 -8.331280      2.194391  
1 1 1 6   16  0  o 28.832  1.2205 8.3225  0.7023  8.7213  1.0351  7.9823  0.9560  29.468  1.7563 28.196  1.6954 1.271950       2.441098  
1 1 1 6   16  1  o 32.996  1.3927 10.920  0.9168  11.481  1.3554  10.448  1.2449  33.770  2.0068 32.223  1.9317 1.546661       2.785439  
1 1 1 6   16  2  f 24.571  1.0566 6.0624  0.5191  6.0541  0.7251  6.0711  0.7434  24.556  1.4765 24.587  1.5117 -0.3194809E-01 2.113136  
1 1 1 6   16  3  o 17.895  0.8174 3.1991  0.2905  3.1093  0.3863  3.3159  0.4408  17.610  1.0968 18.181  1.2124 -0.5702038     1.634848  
1 1 1 6   16  4  o 43.341  1.8395 19.075  1.5918  19.831  2.3348  18.419  2.1759  44.128  2.6455 42.554  2.5567 1.574509       3.679027  
1 1 1 6   16  5  o 10.778  0.8445 0.0000  0.0000  ?       ?       1.1641  0.1820  ?       ?      10.778  0.8445 ?              ?         
1 1 1 6   16  6  f 16.026  0.6131 2.5761  0.1963  2.5583  0.2838  2.5925  0.2718  15.972  0.8885 16.081  0.8452 -0.1086111     1.226248  
1 1 1 6   16  7  f 30.426  1.3139 0.0000  0.0000  ?       ?       9.3265  0.7995  ?       ?      30.426  1.3139 ?              ?         
1 1 1 6   16  8  o 31.273  0.9948 9.8389  0.6179  10.159  0.9367  9.5924  0.8221  31.706  1.4772 30.839  1.3328 0.8666000      1.989589  
1 1 1 6   16  9  o 8.1347  0.8497 0.6647  0.1382  0.6647  0.1382  ?       ?       8.1347  0.8497 ?       ?      ?              ?         
1 1 1 6   16  10 o 43.521  1.3467 19.283  1.1678  18.014  1.5711  20.849  1.7458  41.949  1.8726 45.093  1.9358 -3.144207      2.693332  
1 1 1 6   16  11 o 15.335  0.6247 2.3649  0.1915  2.2352  0.2675  2.5011  0.2742  14.903  0.8974 15.768  0.8694 -0.8647337     1.249472  
1 1 1 6   16  12 o 28.232  1.2524 0.0000  0.0000  ?       ?       8.0910  0.7071  ?       ?      28.232  1.2524 ?              ?         
1 1 1 6   16  13 o 11.871  0.8795 1.4221  0.2088  1.4221  0.2088  ?       ?       11.871  0.8795 ?       ?      ?              ?         
1 1 1 6   16  14 o 11.158  0.9782 0.0000  0.0000  ?       ?       1.2634  0.2183  ?       ?      11.158  0.9782 ?              ?         
1 1 1 6   16  15 o 7.3387  1.0134 0.3466  0.1223  0.2061  0.1335  1.0835  0.3058  4.4583  1.3673 10.219  1.4961 -5.760782      2.026783  
1 1 1 6   16  16 o 11.865  1.9429 1.4065  0.3171  2.2025  0.9447  1.3054  0.3367  12.625  3.5779 11.105  1.5158 1.519948       3.885727  
1 1 1 6   16  17 o 13.110  1.8923 2.5383  0.4106  1.2796  0.8810  2.8875  0.4641  9.6620  3.5156 16.557  1.4014 -6.895313      3.784620  
1 1 1 6   16  18 o 15.692  1.6381 2.8516  0.3066  2.9480  0.8963  2.8388  0.3263  14.801  3.1249 16.582  0.9838 -1.781156      3.276112  
1 1 1 6   16  19 o 16.255  0.7187 2.7482  0.2332  2.5816  0.3319  2.9108  0.3277  15.745  1.0540 16.765  0.9774 -1.020461      1.437400  
1 1 1 6   16  20 o 2.2723  0.7980 -0.4137 0.1343  -0.3930 0.1717  -0.4463 0.2155  2.1153  1.0510 2.4293  1.2011 -0.3139853     1.595989  
1 1 1 6   16  21 o 6.3795  1.6461 0.0000  0.0000  ?       ?       0.4801  0.2114  ?       ?      6.3795  1.6461 ?              ?         
1 1 1 6   17  0  o 52.861  1.6122 27.924  1.6888  30.618  2.6094  25.983  2.2154  55.005  2.3720 50.717  2.1841 4.288212       3.224356  
1 1 1 6   17  1  f 37.037  1.5647 0.0000  0.0000  ?       ?       13.800  1.1590  ?       ?      37.037  1.5647 ?              ?         
1 1 1 6   17  2  o 21.752  1.4113 0.0000  0.0000  ?       ?       4.7576  0.6140  ?       ?      21.752  1.4113 ?              ?         
1 1 1 6   17  3  o 19.673  0.6866 3.8008  0.2641  4.2568  0.4296  3.5237  0.3349  20.598  1.0429 18.748  0.8932 1.849163       1.373137  
1 1 1 6   17  4  o 36.871  1.5666 0.0000  0.0000  ?       ?       13.715  1.1553  ?       ?      36.871  1.5666 ?              ?         
1 1 1 6   17  5  o 22.868  1.1328 5.2578  0.5181  5.2578  0.5181  ?       ?       22.868  1.1328 ?       ?      ?              ?         
1 1 1 6   17  6  o 13.667  0.8342 0.0000  0.0000  ?       ?       1.8742  0.2280  ?       ?      13.667  0.8342 ?              ?         
1 1 1 6   17  7  o 42.214  1.8040 0.0000  0.0000  ?       ?       18.154  1.5231  ?       ?      42.214  1.8040 ?              ?         
1 1 1 6   17  8  o 24.807  0.8399 6.1369  0.4087  6.5825  0.6538  5.8509  0.5237  25.519  1.2809 24.095  1.0868 1.423582       1.679833  
1 1 1 6   17  9  o 26.890  1.0733 7.4437  0.5645  7.8247  0.7377  6.9053  0.8770  27.785  1.3275 25.994  1.6869 1.790276       2.146536  
1 1 1 6   17  10 f 21.142  1.3599 4.4989  0.5155  4.8560  0.9907  4.3663  0.6036  21.569  2.2966 20.714  1.4571 0.8551502      2.719866  
1 1 1 6   17  11 o 17.430  1.7304 3.7021  0.5016  2.1178  0.8374  4.5882  0.6263  13.669  3.1293 21.191  1.4777 -7.522575      3.460717  
1 1 1 6   17  12 o 19.531  1.7849 5.2859  0.5136  1.8040  0.8512  7.2797  0.6441  12.331  3.3604 26.731  1.2047 -14.40010      3.569802  
1 1 1 6   17  13 o 11.327  0.6397 1.2846  0.1440  1.1699  0.1906  1.4369  0.2196  10.748  0.8868 11.906  0.9223 -1.157732      1.279436  
1 1 1 6   17  14 o 3.6514  1.3682 0.1063  0.1349  0.1063  0.1349  ?       ?       3.6514  1.3682 ?       ?      ?              ?         
1 1 1 6   17  15 o 6.7254  1.4860 0.0000  0.0000  ?       ?       0.4951  0.1945  ?       ?      6.7254  1.4860 ?              ?         
1 1 1 6   17  16 o 10.639  1.0146 1.2678  0.1788  1.3395  0.2096  1.0763  0.3427  11.446  0.9155 9.8316  1.8109 1.614521       2.029101  
1 1 1 6   17  17 o 6.1279  1.0566 0.3875  0.1226  0.3211  0.1486  0.5289  0.2167  5.3965  1.3731 6.8593  1.6063 -1.462816      2.113188  
1 1 1 6   17  18 o 11.037  1.1080 0.0000  0.0000  ?       ?       1.2742  0.2446  ?       ?      11.037  1.1080 ?              ?         
1 1 1 6   17  19 o 6.8874  0.9929 0.5599  0.1510  0.9967  0.2110  0.1012  0.2162  9.7283  1.0846 4.0465  1.6634 5.681809       1.985706  
1 1 1 6   17  20 o 9.6007  1.1177 0.9817  0.2146  0.9817  0.2146  ?       ?       9.6007  1.1177 ?       ?      ?              ?         
1 1 1 6   18  0  o 9.2893  1.4022 0.6244  0.2024  1.4764  0.5195  0.4720  0.2198  11.869  2.2694 6.7093  1.6476 5.159908       2.804457  
1 1 1 6   18  1  o 38.285  1.6762 14.933  1.2831  14.490  1.7983  15.393  1.8314  37.702  2.3849 38.869  2.3559 -1.166725      3.352324  
1 1 1 6   18  2  o 25.892  1.3184 6.4511  0.6646  4.9529  0.8423  8.9230  1.0819  22.101  1.9055 29.682  1.8225 -7.581226      2.636741  
1 1 1 6   18  3  o 38.635  1.7225 15.280  1.3291  14.385  1.8258  16.289  1.9387  37.434  2.4387 39.836  2.4333 -2.402664      3.445025  
1 1 1 6   18  4  o 37.878  1.4537 15.017  1.0645  12.852  1.6596  16.531  1.3876  35.385  2.3450 40.372  1.7186 -4.987198      2.907347  
1 1 1 6   18  5  o 21.763  0.9981 0.0000  0.0000  ?       ?       4.7632  0.4344  ?       ?      21.763  0.9981 ?              ?         
1 1 1 6   18  6  o 29.914  1.2982 0.0000  0.0000  ?       ?       9.0478  0.7767  ?       ?      29.914  1.2982 ?              ?         
1 1 1 6   18  7  o 27.247  1.2012 0.0000  0.0000  ?       ?       7.5008  0.6546  ?       ?      27.247  1.2012 ?              ?         
1 1 1 6   18  8  o 24.126  1.0915 0.0000  0.0000  ?       ?       5.8755  0.5266  ?       ?      24.126  1.0915 ?              ?         
1 1 1 6   18  9  o 24.705  0.8338 6.1679  0.4085  6.3157  0.6224  6.0561  0.5414  24.945  1.2476 24.465  1.1064 0.4794025      1.667505  
1 1 1 6   18  10 o 14.490  0.8778 0.0000  0.0000  ?       ?       2.1180  0.2544  ?       ?      14.490  0.8778 ?              ?         
1 1 1 6   18  11 o 31.901  1.0358 10.459  0.6567  10.795  0.9919  10.196  0.8763  32.309  1.5350 31.493  1.3912 0.8161926      2.071626  
1 1 1 6   18  12 o 3.6943  1.5230 0.0000  0.0000  ?       ?       0.0509  0.1818  ?       ?      3.6943  1.5230 ?              ?         
1 1 1 6   18  13 f 3.8642  0.9011 0.1217  0.1036  0.2667  0.1256  -0.1872 0.1833  4.9849  1.2587 2.7435  1.2898 2.241453       1.802213  
1 1 1 6   18  15 o 11.052  1.1048 0.0000  0.0000  ?       ?       1.2634  0.2442  ?       ?      11.052  1.1048 ?              ?         
1 1 1 6   18  17 o 3.0919  0.9916 -0.0782 0.1293  -0.0881 0.1643  -0.0622 0.2095  2.8386  1.2948 3.3452  1.5022 -0.5066516     1.983236  
1 1 1 6   18  18 o 3.0885  1.4464 0.0000  0.0000  ?       ?       -0.1684 0.2234  ?       ?      3.0885  1.4464 ?              ?         
1 1 1 6   18  19 o 5.7786  1.7623 0.0000  0.0000  ?       ?       0.4005  0.2222  ?       ?      5.7786  1.7623 ?              ?         
1 1 1 6   19  0  o 13.897  0.8435 1.9374  0.2345  1.9374  0.2345  ?       ?       13.897  0.8435 ?       ?      ?              ?         
1 1 1 6   19  1  o 22.287  0.7426 4.9948  0.3307  4.7189  0.4657  5.2754  0.4697  21.663  1.0750 22.911  1.0250 -1.247377      1.485287  
1 1 1 6   19  2  o 37.867  1.6142 0.0000  0.0000  ?       ?       14.527  1.2225  ?       ?      37.867  1.6142 ?              ?         
1 1 1 6   19  3  o 38.339  1.1813 14.927  0.9051  14.331  1.2505  15.582  1.3117  37.539  1.6656 39.138  1.6757 -1.599197      2.362632  
1 1 1 6   19  4  o 12.934  0.8496 0.0000  0.0000  ?       ?       1.6808  0.2198  ?       ?      12.934  0.8496 ?              ?         
1 1 1 6   19  5  f 18.797  0.9507 0.0000  0.0000  ?       ?       3.5564  0.3574  ?       ?      18.797  0.9507 ?              ?         
1 1 1 6   19  6  o 16.258  0.9297 2.6612  0.3023  2.6612  0.3023  ?       ?       16.258  0.9297 ?       ?      ?              ?         
1 1 1 6   19  7  o 9.9785  0.9613 0.0000  0.0000  ?       ?       1.0043  0.1918  ?       ?      9.9785  0.9613 ?              ?         
1 1 1 6   19  8  o 14.080  0.9018 1.9994  0.2540  1.9994  0.2540  ?       ?       14.080  0.9018 ?       ?      ?              ?         
1 1 1 6   19  9  o 31.290  1.3811 0.0000  0.0000  ?       ?       10.036  0.8643  ?       ?      31.290  1.3811 ?              ?         
1 1 1 6   19  11 o 19.404  0.9803 0.0000  0.0000  ?       ?       3.8266  0.3804  ?       ?      19.404  0.9803 ?              ?         
1 1 1 6   19  12 o 16.170  0.9368 0.0000  0.0000  ?       ?       2.6725  0.3030  ?       ?      16.170  0.9368 ?              ?         
1 1 1 6   19  13 o 5.9693  2.8134 -0.4614 0.8826  -0.4614 0.8826  ?       ?       5.9693  2.8134 ?       ?      ?              ?         
1 1 1 6   19  14 o 18.114  0.7526 3.3533  0.2690  3.6659  0.4225  3.1401  0.3489  18.778  1.1251 17.449  0.9998 1.328609       1.505144  
1 1 1 6   19  15 o 4.0087  1.5270 0.1347  0.1700  0.1347  0.1700  ?       ?       4.0087  1.5270 ?       ?      ?              ?         
1 1 1 6   19  16 o 10.369  0.9007 1.1732  0.1776  1.2683  0.2257  1.0190  0.2876  11.043  1.0221 9.6945  1.4834 1.348670       1.801424  
1 1 1 6   19  17 o 2.9642  1.3641 -0.1070 0.1872  -0.1070 0.1872  ?       ?       2.9642  1.3641 ?       ?      ?              ?         
1 1 1 6   20  0  o 15.243  0.8255 0.0000  0.0000  ?       ?       2.3331  0.2517  ?       ?      15.243  0.8255 ?              ?         
1 1 1 6   20  2  o 15.592  0.8266 0.0000  0.0000  ?       ?       2.4423  0.2578  ?       ?      15.592  0.8266 ?              ?         
1 1 1 6   20  4  o 6.5049  0.9758 0.4263  0.1269  0.4263  0.1269  ?       ?       6.5049  0.9758 ?       ?      ?              ?         
1 1 1 6   20  5  o 21.190  0.7592 4.4573  0.3156  4.9483  0.5076  4.1478  0.4030  22.108  1.1480 20.272  0.9940 1.835949       1.518474  
1 1 1 6   20  6  o 13.036  0.9475 0.0000  0.0000  ?       ?       1.7151  0.2470  ?       ?      13.036  0.9475 ?              ?         
1 1 1 6   20  7  o 2.1379  1.0304 -0.1984 0.1310  -0.1984 0.1310  ?       ?       2.1379  1.0304 ?       ?      ?              ?         
1 1 1 6   20  9  o 7.0106  0.9953 0.5563  0.1285  0.6382  0.1589  0.4009  0.2188  7.9247  1.0023 6.0965  1.7199 1.828225       1.990678  
1 1 1 6   20  10 o 18.716  0.8974 3.5729  0.3335  4.1073  0.5092  3.1715  0.4413  19.920  1.2780 17.512  1.2600 2.407543       1.794729  
1 1 1 6   20  11 o 18.460  0.9058 3.4975  0.3314  4.1009  0.5107  3.0585  0.4356  19.806  1.2892 17.114  1.2726 2.691832       1.811517  
1 1 1 6   20  13 o 8.9637  0.7948 0.7774  0.1373  0.5947  0.1698  1.1217  0.2332  7.5532  1.1243 10.374  1.1238 -2.820863      1.589607  
1 1 1 6   20  15 o 12.840  1.0712 1.7229  0.2751  1.7229  0.2751  ?       ?       12.840  1.0712 ?       ?      ?              ?         
1 1 1 6   20  16 o 4.7424  1.0499 0.2101  0.1415  0.4449  0.1844  -0.1256 0.2205  6.2724  1.4904 3.2124  1.4793 3.060017       2.099891  
1 1 1 6   20  17 o 9.3184  2.1650 0.0000  0.0000  ?       ?       1.1069  0.3961  ?       ?      9.3184  2.1650 ?              ?         
1 1 1 6   21  0  o 26.032  1.1325 6.7979  0.5828  7.6572  0.9125  6.2058  0.7574  27.377  1.6665 24.686  1.5341 2.690956       2.265067  
1 1 1 6   21  1  o 19.667  0.8795 3.8989  0.3451  4.1614  0.5101  3.6773  0.4687  20.272  1.2582 19.062  1.2293 1.210152       1.759033  
1 1 1 6   21  2  o 9.7813  0.7158 0.9777  0.1369  1.2174  0.1944  0.7417  0.1929  10.997  0.8840 8.5656  1.1260 2.431352       1.431600  
1 1 1 6   21  3  o 5.4847  0.9539 0.3471  0.1153  0.4879  0.1432  0.0874  0.1945  6.9495  1.0303 4.0199  1.6056 2.929628       1.907781  
1 1 1 6   21  4  o 24.238  1.0710 5.9433  0.5149  6.6197  0.7927  5.4498  0.6771  25.397  1.5607 23.079  1.4670 2.318699       2.141948  
1 1 1 6   21  5  o 8.9298  1.0897 0.0000  0.0000  ?       ?       0.8097  0.1946  ?       ?      8.9298  1.0897 ?              ?         
1 1 1 6   21  7  o 7.4286  1.3539 0.0000  0.0000  ?       ?       0.5846  0.1937  ?       ?      7.4286  1.3539 ?              ?         
1 1 1 6   21  9  o 3.6287  1.0369 0.0681  0.1186  0.1247  0.1509  -0.0234 0.1918  3.8642  1.4472 3.3932  1.4854 0.4709907      2.073849  
1 1 1 6   21  10 o 26.309  1.2238 0.0000  0.0000  ?       ?       7.2154  0.6439  ?       ?      26.309  1.2238 ?              ?         
1 1 1 6   21  11 o 13.208  1.0177 1.8007  0.2688  1.8007  0.2688  ?       ?       13.208  1.0177 ?       ?      ?              ?         
1 1 1 6   21  12 o 9.2591  1.9382 1.1741  0.3476  0.8294  0.9173  1.2320  0.3756  8.1326  3.3916 10.386  1.8773 -2.253024      3.876465  
1 1 1 6   21  13 f 6.7288  2.0085 -0.4103 0.3490  1.7628  0.9698  -0.7336 0.3740  10.261  3.6928 3.1971  1.5811 7.063501       4.017095  
1 1 1 6   21  14 o 6.9058  2.0094 0.5100  0.3388  0.7394  0.9964  0.4800  0.3602  7.5076  3.3282 6.3040  2.2525 1.203638       4.018781  
1 1 1 6   21  15 o 7.3602  1.3594 0.6020  0.1926  0.6020  0.1926  ?       ?       7.3602  1.3594 ?       ?      ?              ?         
1 1 1 6   21  16 o 14.077  0.7532 2.1010  0.2118  1.9717  0.2977  2.2335  0.3014  13.617  1.0930 14.536  1.0366 -0.9195299     1.506354  
1 1 1 6   22  0  o 32.758  1.0381 10.814  0.6709  11.805  1.0552  10.141  0.8692  33.962  1.5535 31.555  1.3773 2.406635       2.076164  
1 1 1 6   22  1  o 16.709  0.6953 2.7239  0.2255  3.2146  0.3774  2.4516  0.2811  17.826  1.0586 15.592  0.9016 2.234048       1.390526  
1 1 1 6   22  2  o 17.005  0.6715 2.7740  0.2200  3.4899  0.3782  2.4078  0.2704  18.565  1.0185 15.445  0.8755 3.119178       1.343043  
1 1 1 6   22  3  o 21.302  1.0307 0.0000  0.0000  ?       ?       4.6052  0.4391  ?       ?      21.302  1.0307 ?              ?         
1 1 1 6   22  4  o 4.0835  1.5524 0.0000  0.0000  ?       ?       0.1272  0.1754  ?       ?      4.0835  1.5524 ?              ?         
1 1 1 6   22  6  o 7.0861  2.2241 0.0000  0.0000  ?       ?       0.5563  0.3505  ?       ?      7.0861  2.2241 ?              ?         
1 1 1 6   22  7  o 10.231  1.6279 1.5945  0.3881  -0.1197 0.7885  2.1428  0.4459  6.2652  2.8520 14.197  1.5704 -7.932123      3.255814  
1 1 1 6   22  8  o 7.7414  1.4893 0.8078  0.3463  -1.5950 0.8883  1.2384  0.3760  4.8314  2.3991 10.651  1.7652 -5.820045      2.978560  
1 1 1 6   22  9  o 22.156  1.3259 4.2742  0.3750  7.1384  1.2110  3.9705  0.3944  24.668  2.4546 19.644  1.0038 5.024191       2.651878  
1 1 1 6   22  11 o 4.8965  1.7321 0.0000  0.0000  ?       ?       0.2480  0.2125  ?       ?      4.8965  1.7321 ?              ?         
1 1 1 6   22  12 o 3.3179  1.0305 -0.0151 0.1296  -0.0080 0.1679  -0.0256 0.2040  3.2001  1.3954 3.4357  1.5167 -0.2356117     2.060969  
1 1 1 6   22  13 o 7.1932  1.0277 0.6051  0.1512  0.9831  0.2144  0.2305  0.2134  9.6505  1.1107 4.7359  1.7295 4.914697       2.055424  
1 1 1 6   23  0  o 5.2303  2.4697 -0.6546 0.6863  -0.6546 0.6863  ?       ?       5.2303  2.4697 ?       ?      ?              ?         
1 1 1 6   23  1  o 4.2375  2.1147 -1.7741 0.7339  -1.7741 0.7339  ?       ?       4.2375  2.1147 ?       ?      ?              ?         
1 1 1 6   23  2  o 2.2841  1.1158 0.0000  0.0000  ?       ?       -0.3109 0.1687  ?       ?      2.2841  1.1158 ?              ?         
1 1 1 6   23  3  o 16.541  0.7146 2.4988  0.2194  3.5987  0.4162  2.0756  0.2582  18.775  1.1085 14.308  0.9022 4.466749       1.429246  
1 1 1 6   23  4  o 9.0631  1.0772 0.0000  0.0000  ?       ?       0.8425  0.1953  ?       ?      9.0631  1.0772 ?              ?         
1 1 1 6   23  8  o 10.861  1.0633 0.0000  0.0000  ?       ?       1.2243  0.2310  ?       ?      10.861  1.0633 ?              ?         
1 1 1 6   23  9  o 11.990  0.7196 1.4892  0.1722  1.6212  0.2476  1.3655  0.2397  12.516  0.9891 11.464  1.0455 1.052116       1.439247  
1 1 1 6   23  10 o 4.8129  1.1519 0.2400  0.1301  0.2035  0.1679  0.2950  0.2060  4.4478  1.5427 5.1779  1.7111 -0.7301626     2.303850  
1 1 1 6   23  11 o 4.5833  2.3170 -2.2638 1.0262  -2.2638 1.0262  ?       ?       4.5833  2.3170 ?       ?      ?              ?         
1 1 1 6   23  12 o 14.648  0.8450 1.7179  0.2141  3.8011  0.4657  1.1599  0.2410  18.843  1.2357 10.454  1.1529 8.389573       1.690015  
1 1 1 6   23  13 o 7.3085  0.9705 0.8351  0.2025  1.3476  0.2329  -0.7508 0.4098  11.298  1.0308 3.3188  1.6446 7.979431       1.940992  
1 1 1 6   24  0  o 16.512  0.6997 2.4635  0.2144  3.6725  0.4076  2.0014  0.2520  18.974  1.0742 14.049  0.8969 4.925071       1.399407  
1 1 1 6   24  1  o 12.131  0.8907 1.4966  0.2161  1.4966  0.2161  ?       ?       12.131  0.8907 ?       ?      ?              ?         
1 1 1 6   24  2  o 7.3189  1.1817 0.0000  0.0000  ?       ?       0.5547  0.1730  ?       ?      7.3189  1.1817 ?              ?         
1 1 1 6   24  3  o 14.352  0.9099 0.0000  0.0000  ?       ?       2.1084  0.2612  ?       ?      14.352  0.9099 ?              ?         
1 1 1 6   24  4  o 13.857  0.9526 0.0000  0.0000  ?       ?       1.9675  0.2640  ?       ?      13.857  0.9526 ?              ?         
1 1 1 6   24  6  o 12.624  1.0257 0.0000  0.0000  ?       ?       1.6499  0.2590  ?       ?      12.624  1.0257 ?              ?         
1 1 1 6   24  7  o 7.4970  0.8974 0.5779  0.1465  1.3738  0.2262  0.0028  0.1923  11.525  0.9814 3.4692  1.5028 8.055614       1.794864  
1 1 1 6   24  8  o 4.6515  1.5323 0.2319  0.1652  0.2319  0.1652  ?       ?       4.6515  1.5323 ?       ?      ?              ?         
1 1 1 6   24  10 o 6.8397  1.1302 0.5668  0.1564  0.6981  0.1982  0.3505  0.2544  8.1086  1.2223 5.5708  1.9014 2.537773       2.260433  
1 1 1 6   24  11 o 10.252  0.9391 1.1599  0.1781  1.6241  0.2614  0.7580  0.2432  12.389  1.0550 8.1157  1.5539 4.273064       1.878200  
1 1 1 6   25  0  o 10.801  0.6493 1.1949  0.1400  1.2854  0.2003  1.1083  0.1959  11.208  0.8934 10.394  0.9424 0.8139763      1.298590  
1 1 1 6   25  1  o 9.5718  0.9745 0.9402  0.1866  0.9402  0.1866  ?       ?       9.5718  0.9745 ?       ?      ?              ?         
1 1 1 6   25  2  o 13.929  0.7148 1.9653  0.1968  2.1993  0.3077  1.8032  0.2561  14.603  1.0537 13.255  0.9660 1.347801       1.429505  
1 1 1 6   25  3  o 8.1768  1.0114 0.7668  0.1528  0.9197  0.1990  0.5469  0.2386  9.4190  1.0561 6.9346  1.7251 2.484396       2.022706  
1 1 1 6   25  4  o 19.821  0.9692 4.1014  0.3805  4.7746  0.5894  3.6200  0.4984  21.172  1.3918 18.470  1.3491 2.702475       1.938358  
1 1 1 6   25  5  o 3.2266  1.0084 -0.0248 0.1257  0.0362  0.1505  -0.1656 0.2286  3.2726  1.3698 3.1806  1.4804 0.9191895E-01  2.016882  
1 1 1 6   25  8  o 4.6480  1.5728 0.2309  0.1740  0.2309  0.1740  ?       ?       4.6480  1.5728 ?       ?      ?              ?         
1 1 1 6   25  10 o 6.0771  1.9474 0.1418  0.2133  1.3941  1.0432  0.0871  0.2179  8.2165  3.5287 3.9378  1.6484 4.278664       3.894736  
1 1 1 6   26  0  o 9.1616  1.1047 0.0000  0.0000  ?       ?       0.8735  0.2024  ?       ?      9.1616  1.1047 ?              ?         
1 1 1 6   26  1  o 10.980  1.0441 0.0000  0.0000  ?       ?       1.2497  0.2293  ?       ?      10.980  1.0441 ?              ?         
1 1 1 6   26  2  o 8.8113  0.9225 0.8594  0.1483  1.2268  0.2123  0.5098  0.2071  10.892  0.9747 6.7307  1.5666 4.161202       1.845008  
1 1 1 6   26  3  o 2.9770  1.3880 0.0000  0.0000  ?       ?       -0.1542 0.2020  ?       ?      2.9770  1.3880 ?              ?         
1 1 1 6   26  5  f 4.8640  1.2035 0.2563  0.1428  0.2501  0.1845  0.2656  0.2255  4.7694  1.6191 4.9585  1.7810 -0.1890802     2.407000  
1 1 1 6   26  6  o 10.185  1.9582 1.5305  0.4002  1.1594  0.9076  1.6200  0.4458  8.4953  3.4372 11.876  1.8771 -3.380282      3.916338  
1 1 1 6   26  7  o 8.0839  2.1571 0.5641  0.3499  2.2574  0.9673  0.3092  0.3753  10.692  3.7037 5.4758  2.2124 5.216133       4.314186  
1 1 1 6   26  8  o 8.8069  1.3201 0.0000  0.0000  ?       ?       0.8493  0.2325  ?       ?      8.8069  1.3201 ?              ?         
1 1 1 6   27  0  o 9.3071  1.4409 1.2767  0.3800  -0.6775 0.7056  2.0751  0.4510  4.8966  2.3669 13.718  1.6438 -8.821133      2.881709  
1 1 1 6   27  1  o 16.145  0.9831 0.0000  0.0000  ?       ?       2.7052  0.3175  ?       ?      16.145  0.9831 ?              ?         
1 1 1 6   27  2  o 2.9203  1.3461 -0.1101 0.1831  -0.1101 0.1831  ?       ?       2.9203  1.3461 ?       ?      ?              ?         
1 1 1 6   27  3  o 14.901  0.9984 0.0000  0.0000  ?       ?       2.3146  0.2975  ?       ?      14.901  0.9984 ?              ?         
1 1 1 6   27  4  o 10.162  1.0878 0.0000  0.0000  ?       ?       1.0950  0.2211  ?       ?      10.162  1.0878 ?              ?         
1 1 1 6   27  5  o 10.822  1.1062 0.0000  0.0000  ?       ?       1.2455  0.2394  ?       ?      10.822  1.1062 ?              ?         
1 1 1 6   28  0  o 10.598  1.0397 0.0000  0.0000  ?       ?       1.1733  0.2204  ?       ?      10.598  1.0397 ?              ?         
1 1 1 6   28  1  o 6.2701  1.5535 0.4572  0.1941  0.4572  0.1941  ?       ?       6.2701  1.5535 ?       ?      ?              ?         
1 1 1 6   28  2  o 13.277  0.7525 1.8474  0.1983  2.0226  0.3038  1.7172  0.2618  13.793  1.1012 12.760  1.0259 1.033685       1.504977  
1 1 1 7   -33 0  o 6.8805  1.1813 0.6897  0.1927  -0.0114 0.3881  0.9189  0.2219  4.5147  2.0352 9.2463  1.2002 -4.731688      2.362689  
1 1 1 7   -33 1  o 7.0656  1.3707 0.6208  0.1919  0.6015  0.3443  0.6295  0.2311  6.7996  2.2122 7.3317  1.6191 -0.5321584     2.741444  
1 1 1 7   -33 2  o 3.3854  1.1026 -0.0891 0.1642  -0.4026 0.3397  0.0065  0.1876  3.3925  1.6403 3.3783  1.4740 0.1424336E-01  2.205280  
1 1 1 7   -33 3  o 5.4309  1.1277 0.3258  0.1741  -0.1813 0.2875  0.6198  0.2189  3.5223  1.6475 7.3394  1.5403 -3.817154      2.255329  
1 1 1 7   -33 4  o 3.4140  1.0900 -0.1031 0.1685  -0.5510 0.3213  0.0670  0.1980  3.0677  1.5100 3.7602  1.5724 -0.6925273     2.180029  
1 1 1 7   -33 7  o 6.4293  1.1040 0.4857  0.1580  0.1954  0.2348  0.7263  0.2137  4.6282  1.7860 8.2303  1.2984 -3.602100      2.208063  
1 1 1 7   -33 8  o 12.744  1.0853 1.7081  0.2766  1.7081  0.2766  ?       ?       12.744  1.0853 ?       ?      ?              ?         
1 1 1 7   -33 9  o 10.943  1.1582 1.2721  0.2535  1.2721  0.2535  ?       ?       10.943  1.1582 ?       ?      ?              ?         
1 1 1 7   -33 10 o 8.0311  1.4972 0.7341  0.2315  0.7341  0.2315  ?       ?       8.0311  1.4972 ?       ?      ?              ?         
1 1 1 7   -33 11 o 4.2828  1.7033 0.1565  0.2180  0.1565  0.2180  ?       ?       4.2828  1.7033 ?       ?      ?              ?         
1 1 1 7   -33 12 o 2.5354  1.2346 -0.3104 0.2007  -0.3104 0.2007  ?       ?       2.5354  1.2346 ?       ?      ?              ?         
1 1 1 7   -33 14 o 6.8192  1.5443 0.5407  0.2058  0.5407  0.2058  ?       ?       6.8192  1.5443 ?       ?      ?              ?         
1 1 1 7   -32 0  o 3.2987  1.5585 -0.2398 0.2738  -0.2398 0.2738  ?       ?       3.2987  1.5585 ?       ?      ?              ?         
1 1 1 7   -32 2  o 11.598  1.1570 0.0000  0.0000  ?       ?       1.4178  0.2684  ?       ?      11.598  1.1570 ?              ?         
1 1 1 7   -32 3  o 22.177  1.1516 5.1731  0.5108  5.1731  0.5108  ?       ?       22.177  1.1516 ?       ?      ?              ?         
1 1 1 7   -32 4  o 7.6566  1.0231 0.6255  0.1740  0.0576  0.2324  1.3495  0.2624  3.9862  1.6869 11.327  1.1582 -7.340973      2.046198  
1 1 1 7   -32 5  o 6.6068  1.7745 0.5065  0.2395  0.5065  0.2395  ?       ?       6.6068  1.7745 ?       ?      ?              ?         
1 1 1 7   -32 6  o 3.4982  1.5642 -0.0541 0.2250  -0.0541 0.2250  ?       ?       3.4982  1.5642 ?       ?      ?              ?         
1 1 1 7   -32 7  o 10.371  1.1680 0.0000  0.0000  ?       ?       1.1319  0.2423  ?       ?      10.371  1.1680 ?              ?         
1 1 1 7   -32 8  o 7.1073  1.6293 0.5750  0.2268  0.5750  0.2268  ?       ?       7.1073  1.6293 ?       ?      ?              ?         
1 1 1 7   -32 9  o 10.057  1.0432 0.9231  0.1833  0.2914  0.2205  2.3371  0.3299  5.1758  1.7703 14.938  1.1042 -9.761980      2.086458  
1 1 1 7   -32 10 f 4.7955  1.0700 0.2075  0.1480  -0.1536 0.2311  0.4586  0.1927  3.2247  1.4961 6.3662  1.5300 -3.141502      2.139917  
1 1 1 7   -32 11 o 9.4349  1.2854 1.0271  0.2046  1.0230  0.4106  1.0284  0.2360  9.0215  2.2746 9.8484  1.1983 -0.8268795     2.570889  
1 1 1 7   -32 12 o 7.7916  1.1671 0.3105  0.1854  1.6749  0.4259  -0.0084 0.2059  12.096  1.7604 3.4867  1.5326 8.609737       2.334104  
1 1 1 7   -32 13 o 5.8749  1.7571 0.3171  0.3521  0.4942  0.3750  -1.0004 1.0230  6.3466  2.2952 5.4033  2.6612 0.9432354      3.514221  
1 1 1 7   -32 14 o 5.9209  1.7233 0.2962  0.3615  0.5633  0.3863  -1.5829 1.0246  6.7617  2.3406 5.0801  2.5300 1.681564       3.446689  
1 1 1 7   -32 15 o 4.4024  1.4972 -0.3563 0.3584  -0.0417 0.3837  -2.5091 1.0036  4.4430  2.0120 4.3619  2.2176 0.8110523E-01  2.994347  
1 1 1 7   -32 16 o 4.5938  1.5671 -0.2284 0.3433  -0.0810 0.3670  -1.2610 0.9714  4.2288  1.9310 4.9588  2.4688 -0.7300491     3.134232  
1 1 1 7   -32 17 f 7.1690  2.0797 0.5128  0.3434  0.3700  0.3681  1.4716  0.9536  5.7035  2.2290 8.6344  3.5118 -2.930832      4.159441  
1 1 1 7   -31 0  o 7.9866  1.0403 0.8014  0.1821  0.0494  0.2682  1.4440  0.2480  4.1933  1.7947 11.780  1.0525 -7.586456      2.080579  
1 1 1 7   -31 3  o 16.936  1.7293 2.5065  0.4362  2.0968  0.4677  5.2457  1.2094  13.831  1.6907 20.042  3.0171 -6.210471      3.458560  
1 1 1 7   -31 4  o 24.349  1.6848 6.6652  0.7278  6.2098  0.8455  7.9670  1.4296  23.688  1.7847 25.010  2.8580 -1.322765      3.369508  
1 1 1 7   -31 5  o 10.338  3.8385 0.0000  0.0000  ?       ?       1.7483  1.0569  ?       ?      10.338  3.8385 ?              ?         
1 1 1 7   -31 6  o 10.794  1.0201 0.0000  0.0000  ?       ?       1.2058  0.2202  ?       ?      10.794  1.0201 ?              ?         
1 1 1 7   -31 7  o 2.5278  1.1938 0.0000  0.0000  ?       ?       -0.1710 0.1605  ?       ?      2.5278  1.1938 ?              ?         
1 1 1 7   -31 8  o 6.3966  1.7446 0.4664  0.2293  0.4664  0.2293  ?       ?       6.3966  1.7446 ?       ?      ?              ?         
1 1 1 7   -31 9  o 12.901  0.7542 1.5953  0.1869  1.2393  0.2293  2.2989  0.3224  10.932  1.0488 14.871  1.0840 -3.938940      1.508373  
1 1 1 7   -31 10 o 6.6250  0.9684 0.4203  0.1283  0.8212  0.2152  0.1994  0.1597  8.8401  1.2171 4.4098  1.5067 4.430287       1.936839  
1 1 1 7   -31 11 o 2.6252  1.2263 0.0000  0.0000  ?       ?       -0.1329 0.1587  ?       ?      2.6252  1.2263 ?              ?         
1 1 1 7   -31 12 o 4.6768  1.5750 0.0000  0.0000  ?       ?       0.2314  0.1745  ?       ?      4.6768  1.5750 ?              ?         
1 1 1 7   -31 16 o 10.718  1.0449 1.2083  0.2240  1.2083  0.2240  ?       ?       10.718  1.0449 ?       ?      ?              ?         
1 1 1 7   -31 17 o 7.4181  0.9744 0.6094  0.1397  0.4598  0.1968  0.7616  0.1985  6.3488  1.5589 8.4874  1.1693 -2.138583      1.948717  
1 1 1 7   -31 18 o 2.1290  1.0637 0.0000  0.0000  ?       ?       -0.4744 0.1882  ?       ?      2.1290  1.0637 ?              ?         
1 1 1 7   -31 19 o 4.9819  1.5815 0.2840  0.1767  0.2840  0.1767  ?       ?       4.9819  1.5815 ?       ?      ?              ?         
1 1 1 7   -30 0  o 6.9207  1.5504 0.0000  0.0000  ?       ?       0.5310  0.2092  ?       ?      6.9207  1.5504 ?              ?         
1 1 1 7   -30 1  o 13.104  0.8395 1.7716  0.2146  1.2958  0.2903  2.3450  0.3187  11.126  1.3047 15.083  1.0566 -3.957667      1.678904  
1 1 1 7   -30 3  o 9.8514  1.1193 0.0000  0.0000  ?       ?       1.0036  0.2205  ?       ?      9.8514  1.1193 ?              ?         
1 1 1 7   -30 4  o 9.8614  1.1291 0.0000  0.0000  ?       ?       1.0072  0.2227  ?       ?      9.8614  1.1291 ?              ?         
1 1 1 7   -30 5  o 19.877  0.9853 4.1589  0.3911  3.8564  0.5395  4.4938  0.5677  19.103  1.4120 20.651  1.3746 -1.547316      1.970637  
1 1 1 7   -30 6  o 6.4819  1.0991 0.5137  0.1588  0.1337  0.2628  0.7323  0.1993  4.5732  1.8498 8.3905  1.1875 -3.817319      2.198155  
1 1 1 7   -30 7  o 18.566  0.9399 3.6117  0.3482  3.2957  0.4824  3.9557  0.5033  17.697  1.3629 19.435  1.2948 -1.738234      1.879859  
1 1 1 7   -30 8  o 12.776  0.7530 1.6823  0.1919  1.5290  0.2678  1.8441  0.2752  12.165  1.1005 13.387  1.0280 -1.222255      1.505961  
1 1 1 7   -30 10 o 13.706  0.9899 0.0000  0.0000  ?       ?       1.9284  0.2714  ?       ?      13.706  0.9899 ?              ?         
1 1 1 7   -30 11 o 2.2408  1.0959 0.0000  0.0000  ?       ?       -0.2996 0.1640  ?       ?      2.2408  1.0959 ?              ?         
1 1 1 7   -30 12 o 11.463  0.9860 0.0000  0.0000  ?       ?       1.3545  0.2261  ?       ?      11.463  0.9860 ?              ?         
1 1 1 7   -30 13 o 6.5539  1.2637 0.0000  0.0000  ?       ?       0.4654  0.1597  ?       ?      6.5539  1.2637 ?              ?         
1 1 1 7   -30 14 o 2.2524  1.0929 0.0000  0.0000  ?       ?       -0.2481 0.1546  ?       ?      2.2524  1.0929 ?              ?         
1 1 1 7   -30 15 o 11.550  0.9518 1.3768  0.2199  1.3768  0.2199  ?       ?       11.550  0.9518 ?       ?      ?              ?         
1 1 1 7   -30 16 o 5.2715  1.5321 0.3104  0.1711  0.3104  0.1711  ?       ?       5.2715  1.5321 ?       ?      ?              ?         
1 1 1 7   -30 18 o 5.8623  1.4274 0.0000  0.0000  ?       ?       0.3868  0.1660  ?       ?      5.8623  1.4274 ?              ?         
1 1 1 7   -30 19 o 2.9383  1.3633 -0.1302 0.1919  -0.1302 0.1919  ?       ?       2.9383  1.3633 ?       ?      ?              ?         
1 1 1 7   -30 20 o 3.1687  1.4047 -0.0273 0.1775  -0.0273 0.1775  ?       ?       3.1687  1.4047 ?       ?      ?              ?         
1 1 1 7   -30 21 o 5.1903  1.1241 0.3048  0.1335  0.4253  0.1903  0.1880  0.1873  6.0380  1.5638 4.3426  1.6153 1.695352       2.248222  
1 1 1 7   -29 0  o 5.8312  1.3855 0.3379  0.1720  0.4296  0.3446  0.3074  0.1985  6.3230  2.2086 5.3395  1.6737 0.9834676      2.771073  
1 1 1 7   -29 1  o 10.844  0.9856 1.0983  0.1934  1.5732  0.3852  0.9383  0.2236  12.165  1.5834 9.5227  1.1742 2.642212       1.971299  
1 1 1 7   -29 2  o 5.0081  1.2340 0.2500  0.1484  0.2300  0.2475  0.2612  0.1855  5.0195  1.8587 4.9967  1.6236 0.2285480E-01  2.467919  
1 1 1 7   -29 3  o 12.663  1.1205 1.6485  0.2838  1.6485  0.2838  ?       ?       12.663  1.1205 ?       ?      ?              ?         
1 1 1 7   -29 4  o 12.628  1.1017 1.6357  0.2782  1.6357  0.2782  ?       ?       12.628  1.1017 ?       ?      ?              ?         
1 1 1 7   -29 5  o 6.9008  1.3583 0.0000  0.0000  ?       ?       0.5096  0.1808  ?       ?      6.9008  1.3583 ?              ?         
1 1 1 7   -29 7  o 6.9345  1.3135 0.0000  0.0000  ?       ?       0.5133  0.1756  ?       ?      6.9345  1.3135 ?              ?         
1 1 1 7   -29 8  f 9.9795  0.7508 1.0236  0.1471  0.7853  0.2031  1.2867  0.2133  8.7295  1.1630 11.229  0.9499 -2.500007      1.501625  
1 1 1 7   -29 9  o 4.6777  1.4403 0.0000  0.0000  ?       ?       0.2315  0.1479  ?       ?      4.6777  1.4403 ?              ?         
1 1 1 7   -29 10 o 2.7366  1.3012 -0.2232 0.1936  -0.2232 0.1936  ?       ?       2.7366  1.3012 ?       ?      ?              ?         
1 1 1 7   -29 11 o 8.7301  0.7518 0.7823  0.1302  0.8032  0.1980  0.7663  0.1729  8.8182  1.1228 8.6420  1.0001 0.1762094      1.503651  
1 1 1 7   -29 12 o 9.9580  1.0468 1.0224  0.2085  1.0224  0.2085  ?       ?       9.9580  1.0468 ?       ?      ?              ?         
1 1 1 7   -29 14 o 5.4384  1.0692 0.3212  0.1191  0.3391  0.1861  0.3087  0.1551  5.5578  1.5919 5.3190  1.4280 0.2387657      2.138481  
1 1 1 7   -29 16 o 3.1134  1.3263 0.0000  0.0000  ?       ?       0.0138  0.1453  ?       ?      3.1134  1.3263 ?              ?         
1 1 1 7   -29 17 o 9.9451  0.6778 1.0175  0.1347  0.9753  0.1850  1.0651  0.1964  9.7285  0.9508 10.162  0.9664 -0.4332180     1.355684  
1 1 1 7   -29 18 o 3.4067  0.9465 -0.0566 0.1166  0.2264  0.1717  -0.2987 0.1588  4.6347  1.5623 2.1786  1.0690 2.456054       1.893041  
1 1 1 7   -29 19 o 9.1520  1.0124 0.0000  0.0000  ?       ?       0.8704  0.1853  ?       ?      9.1520  1.0124 ?              ?         
1 1 1 7   -29 20 o 7.2311  1.1572 0.0000  0.0000  ?       ?       0.5526  0.1674  ?       ?      7.2311  1.1572 ?              ?         
1 1 1 7   -29 21 o 4.8291  2.4002 0.0000  0.0000  ?       ?       -1.3804 0.8996  ?       ?      4.8291  2.4002 ?              ?         
1 1 1 7   -29 22 o 7.7573  1.0098 0.6378  0.1496  0.3503  0.1916  1.0871  0.2395  5.4626  1.6306 10.052  1.1914 -4.589485      2.019501  
1 1 1 7   -29 23 o 3.7419  1.6105 0.0000  0.0000  ?       ?       0.0406  0.2181  ?       ?      3.7419  1.6105 ?              ?         
1 1 1 7   -28 0  o 25.762  0.9212 6.8210  0.4714  6.8332  0.6319  6.8056  0.7080  25.829  1.2233 25.695  1.3776 0.1337166      1.842316  
1 1 1 7   -28 1  o 14.112  1.0225 0.0000  0.0000  ?       ?       2.0253  0.2886  ?       ?      14.112  1.0225 ?              ?         
1 1 1 7   -28 2  o 22.814  0.8433 5.2915  0.3808  5.1076  0.5002  5.5452  0.5874  22.376  1.1176 23.251  1.2632 -0.8751488     1.686636  
1 1 1 7   -28 3  o 5.0227  1.8278 0.2261  0.2382  0.2261  0.2382  ?       ?       5.0227  1.8278 ?       ?      ?              ?         
1 1 1 7   -28 4  o 19.985  0.7732 4.0761  0.3084  4.2069  0.4270  3.9334  0.4459  20.335  1.0498 19.634  1.1354 0.7005444      1.546401  
1 1 1 7   -28 5  o 10.418  1.1916 1.1094  0.2483  1.1094  0.2483  ?       ?       10.418  1.1916 ?       ?      ?              ?         
1 1 1 7   -28 6  o 14.695  0.9627 2.1910  0.2830  2.1910  0.2830  ?       ?       14.695  0.9627 ?       ?      ?              ?         
1 1 1 7   -28 7  o 8.4157  0.8928 0.7647  0.1396  0.6094  0.2173  0.8737  0.1822  7.5548  1.4915 9.2767  0.9819 -1.721977      1.785651  
1 1 1 7   -28 9  o 13.627  0.6906 1.8521  0.1865  1.6066  0.2455  2.1872  0.2869  12.579  0.9759 14.676  0.9773 -2.097570      1.381140  
1 1 1 7   -28 10 f 8.9719  0.9652 0.6764  0.1466  1.1497  0.3338  0.5634  0.1631  10.510  1.5883 7.4339  1.0973 3.075921       1.930449  
1 1 1 7   -28 11 o 11.989  3.7073 0.0000  0.0000  ?       ?       1.8258  0.9786  ?       ?      11.989  3.7073 ?              ?         
1 1 1 7   -28 12 o 8.5329  1.7447 0.9663  0.3330  1.1585  0.3546  -0.4695 0.9689  10.498  1.6888 6.5679  3.0535 3.930094       3.489442  
1 1 1 7   -28 13 o 12.118  1.8899 1.0385  0.3169  0.7947  0.3350  3.1126  0.9770  8.3999  2.0165 15.835  3.1969 -7.435553      3.779703  
1 1 1 7   -28 14 o 8.5664  2.0855 0.7010  0.3042  0.6363  0.3214  1.2554  0.9407  7.4519  2.0789 9.6808  3.6160 -2.228980      4.171062  
1 1 1 7   -28 15 f 8.1983  1.6228 0.9162  0.2119  0.9722  0.2183  -0.0080 0.8867  9.6938  1.1258 6.7027  3.0440 2.991117       3.245543  
1 1 1 7   -28 16 o 6.3611  2.9398 0.0000  0.0000  ?       ?       -0.1859 0.8810  ?       ?      6.3611  2.9398 ?              ?         
1 1 1 7   -28 17 o 15.303  1.4660 0.4962  0.1717  0.3673  0.1733  7.2441  1.2537  5.7785  1.4904 24.827  2.5249 -19.04895      2.931984  
1 1 1 7   -28 18 o 6.3578  1.8225 0.2529  0.1645  0.2325  0.1676  0.7818  0.8528  4.6894  1.5436 8.0262  3.3020 -3.336869      3.644940  
1 1 1 7   -28 19 o 6.0453  1.8127 0.1186  0.1839  0.0742  0.1890  0.9149  0.7999  3.7922  1.5563 8.2983  3.2744 -4.506138      3.625431  
1 1 1 7   -28 20 o 6.0821  2.8517 0.0000  0.0000  ?       ?       -0.2112 0.8778  ?       ?      6.0821  2.8517 ?              ?         
1 1 1 7   -28 22 o 4.7895  1.3555 0.2240  0.1770  0.3134  0.1802  -2.2461 0.9472  5.2295  1.5854 4.3494  2.1991 0.8801055      2.711026  
1 1 1 7   -28 23 o 7.4584  1.9720 -0.0619 0.1998  -0.1743 0.2041  2.5075  0.9754  2.9143  1.3680 12.003  3.6991 -9.088298      3.943928  
1 1 1 7   -28 24 o 9.0497  1.5301 1.3980  0.2436  1.5070  0.2541  0.1612  0.8560  11.930  1.0648 6.1694  2.8690 5.760452       3.060215  
1 1 1 7   -27 0  o 21.275  0.8331 4.6073  0.3517  4.6168  0.4692  4.5953  0.5312  21.323  1.1003 21.226  1.2513 0.9691429E-01  1.666266  
1 1 1 7   -27 2  o 21.305  0.8224 4.6177  0.3497  4.8724  0.4896  4.3525  0.4997  21.919  1.1170 20.692  1.2074 1.226934       1.644811  
1 1 1 7   -27 3  o 7.1268  1.5175 0.5990  0.3134  0.9423  0.3296  -2.6366 1.0117  9.3948  1.8189 4.8589  2.4294 4.535879       3.034910  
1 1 1 7   -27 4  o 12.086  1.7240 2.3406  0.4289  3.0287  0.4809  -0.3327 0.9480  17.225  1.3960 6.9465  3.1528 10.27858       3.448064  
1 1 1 7   -27 5  o 18.669  1.4140 3.0761  0.3363  2.9269  0.3542  4.4349  1.0690  17.011  1.0412 20.328  2.6294 -3.317272      2.828017  
1 1 1 7   -27 6  o 28.746  0.9712 8.4109  0.5537  8.2849  0.7346  8.5767  0.8425  28.532  1.2873 28.960  1.4545 -0.4283142     1.942348  
1 1 1 7   -27 7  o 13.442  0.7011 1.8242  0.1881  1.7920  0.2570  1.8613  0.2761  13.319  0.9647 13.566  1.0176 -0.2470303     1.402193  
1 1 1 7   -27 8  o 13.214  0.9261 0.0000  0.0000  ?       ?       1.7633  0.2447  ?       ?      13.214  0.9261 ?              ?         
1 1 1 7   -27 9  o 6.3824  1.2466 0.0000  0.0000  ?       ?       0.4286  0.1535  ?       ?      6.3824  1.2466 ?              ?         
1 1 1 7   -27 10 o 6.4060  1.1782 0.0000  0.0000  ?       ?       0.4304  0.1453  ?       ?      6.4060  1.1782 ?              ?         
1 1 1 7   -27 11 o 16.356  0.8824 2.7043  0.2886  2.7043  0.2886  ?       ?       16.356  0.8824 ?       ?      ?              ?         
1 1 1 7   -27 12 o 8.7359  1.1027 0.7773  0.1927  0.7773  0.1927  ?       ?       8.7359  1.1027 ?       ?      ?              ?         
1 1 1 7   -27 13 o 9.7164  0.6555 0.9536  0.1267  0.9899  0.1909  0.9250  0.1693  9.8753  0.9665 9.5574  0.8857 0.3179550      1.310957  
1 1 1 7   -27 14 o 11.871  0.9002 1.4278  0.2137  1.4278  0.2137  ?       ?       11.871  0.9002 ?       ?      ?              ?         
1 1 1 7   -27 16 o 6.8217  1.0852 0.0000  0.0000  ?       ?       0.4781  0.1481  ?       ?      6.8217  1.0852 ?              ?         
1 1 1 7   -27 17 o 11.951  0.6173 1.4558  0.1475  1.5075  0.2114  1.4067  0.2060  12.158  0.8692 11.743  0.8769 0.4155293      1.234697  
1 1 1 7   -27 18 o 1.8221  0.9153 0.0000  0.0000  ?       ?       -0.4190 0.1461  ?       ?      1.8221  0.9153 ?              ?         
1 1 1 7   -27 20 o 2.4557  1.1526 0.0000  0.0000  ?       ?       -0.1392 0.1448  ?       ?      2.4557  1.1526 ?              ?         
1 1 1 7   -27 21 o 5.5631  1.0629 0.3469  0.1218  0.3019  0.1770  0.3875  0.1680  5.2208  1.5689 5.9054  1.4344 -0.6846170     2.125779  
1 1 1 7   -27 22 o 3.0846  1.4073 0.0000  0.0000  ?       ?       -0.0993 0.1944  ?       ?      3.0846  1.4073 ?              ?         
1 1 1 7   -27 23 f 12.115  1.2101 0.0000  0.0000  ?       ?       1.5595  0.2932  ?       ?      12.115  1.2101 ?              ?         
1 1 1 7   -27 24 o 3.7844  1.1774 -0.0064 0.1710  0.0441  0.2159  -0.0914 0.2801  3.8021  1.6181 3.7667  1.7107 0.3542161E-01  2.354734  
1 1 1 7   -27 25 o 6.5949  1.2916 0.4733  0.1845  0.2500  0.2341  0.8391  0.2996  4.8579  1.8060 8.3320  1.8470 -3.474119      2.583215  
1 1 1 7   -26 1  o 17.719  1.0431 3.1687  0.3697  3.1687  0.3697  ?       ?       17.719  1.0431 ?       ?      ?              ?         
1 1 1 7   -26 2  o 11.016  0.7956 1.2399  0.1703  1.1636  0.2707  1.2898  0.2190  10.718  1.2628 11.314  0.9680 -0.5958633     1.591104  
1 1 1 7   -26 3  o 29.964  1.3369 9.1056  0.8012  9.1056  0.8012  ?       ?       29.964  1.3369 ?       ?      ?              ?         
1 1 1 7   -26 5  o 33.119  1.4581 11.153  0.9658  11.153  0.9658  ?       ?       33.119  1.4581 ?       ?      ?              ?         
1 1 1 7   -26 6  o 15.971  0.6964 2.5688  0.2223  2.4510  0.3106  2.6926  0.3184  15.594  0.9959 16.348  0.9739 -0.7532215     1.392882  
1 1 1 7   -26 7  o 19.861  0.9299 4.0027  0.3691  3.8500  0.5252  4.1517  0.5187  19.480  1.3481 20.243  1.2812 -0.7630615     1.859775  
1 1 1 7   -26 8  o 14.445  0.8368 2.0914  0.2370  1.5724  0.3193  2.7277  0.3536  12.454  1.2820 16.436  1.0757 -3.982208      1.673518  
1 1 1 7   -26 9  o 11.738  0.8333 1.4177  0.1866  0.9157  0.2575  1.9726  0.2708  9.4906  1.3567 13.986  0.9680 -4.495189      1.666646  
1 1 1 7   -26 10 o 8.1384  0.9126 0.6872  0.1328  0.6733  0.2387  0.6934  0.1598  7.9865  1.5499 8.2903  0.9639 -0.3037972     1.825181  
1 1 1 7   -26 11 o 23.229  0.8345 5.3966  0.3784  5.1497  0.4805  5.8000  0.6142  22.568  1.0645 23.890  1.2854 -1.322411      1.668971  
1 1 1 7   -26 12 o 18.298  0.9318 3.3790  0.3410  3.3790  0.3410  ?       ?       18.298  0.9318 ?       ?      ?              ?         
1 1 1 7   -26 13 o 27.669  1.2314 7.7966  0.6814  7.7966  0.6814  ?       ?       27.669  1.2314 ?       ?      ?              ?         
1 1 1 7   -26 14 o 6.5759  0.8495 0.4462  0.1061  0.4590  0.1722  0.4383  0.1347  6.5781  1.3554 6.5736  1.0243 0.4456043E-02  1.698949  
1 1 1 7   -26 15 o 4.3114  0.7560 0.1165  0.1037  -0.3088 0.1609  0.4186  0.1356  2.2080  1.0812 6.4147  1.0569 -4.206718      1.512006  
1 1 1 7   -26 16 o 10.797  0.6578 1.1623  0.1408  0.9849  0.1865  1.3973  0.2146  9.8532  0.9463 11.742  0.9139 -1.888481      1.315542  
1 1 1 7   -26 18 o 7.1696  1.0450 0.5273  0.1498  0.5273  0.1498  ?       ?       7.1696  1.0450 ?       ?      ?              ?         
1 1 1 7   -26 19 o 4.9420  1.3632 0.0000  0.0000  ?       ?       0.2648  0.1390  ?       ?      4.9420  1.3632 ?              ?         
1 1 1 7   -26 21 o 12.251  0.8826 1.5377  0.2163  1.5377  0.2163  ?       ?       12.251  0.8826 ?       ?      ?              ?         
1 1 1 7   -26 23 o 4.1464  1.6233 0.1359  0.1954  0.1359  0.1954  ?       ?       4.1464  1.6233 ?       ?      ?              ?         
1 1 1 7   -26 24 o 5.9496  1.2364 0.3224  0.1647  0.1257  0.2020  0.7129  0.2846  4.1134  1.6383 7.7858  1.8522 -3.672431      2.472806  
1 1 1 7   -26 26 o 3.3429  1.5403 -0.1181 0.2395  -0.1181 0.2395  ?       ?       3.3429  1.5403 ?       ?      ?              ?         
1 1 1 7   -25 0  o 18.653  1.0720 3.5074  0.3999  3.5074  0.3999  ?       ?       18.653  1.0720 ?       ?      ?              ?         
1 1 1 7   -25 1  o 8.1507  1.1546 0.0000  0.0000  ?       ?       0.6703  0.1882  ?       ?      8.1507  1.1546 ?              ?         
1 1 1 7   -25 2  o 24.920  1.1522 6.3303  0.5731  6.0872  0.8261  6.5559  0.7958  24.442  1.6900 25.399  1.5666 -0.9568367     2.304454  
1 1 1 7   -25 3  o 15.119  0.9211 2.3157  0.2606  2.2993  0.4567  2.3235  0.3173  15.050  1.5174 15.189  1.0446 -0.1389523     1.842166  
1 1 1 7   -25 5  o 23.056  0.8266 5.2751  0.3736  4.9455  0.4768  5.7992  0.6013  22.154  1.0761 23.957  1.2549 -1.803440      1.653138  
1 1 1 7   -25 6  o 4.8836  1.3942 0.0000  0.0000  ?       ?       0.2475  0.1429  ?       ?      4.8836  1.3942 ?              ?         
1 1 1 7   -25 7  o 11.055  0.7003 1.2167  0.1540  1.3690  0.2331  1.0988  0.2051  11.662  0.9993 10.449  0.9813 1.212423       1.400579  
1 1 1 7   -25 8  o 12.661  0.9792 1.6134  0.2479  1.6134  0.2479  ?       ?       12.661  0.9792 ?       ?      ?              ?         
1 1 1 7   -25 9  o 26.719  1.1910 7.2115  0.6365  7.2115  0.6365  ?       ?       26.719  1.1910 ?       ?      ?              ?         
1 1 1 7   -25 10 o 17.217  0.7139 2.8298  0.2366  2.4467  0.2906  3.5838  0.4077  15.589  0.9320 18.845  1.0816 -3.255873      1.427747  
1 1 1 7   -25 11 o 16.693  0.9139 2.8050  0.3051  2.8050  0.3051  ?       ?       16.693  0.9139 ?       ?      ?              ?         
1 1 1 7   -25 12 o 8.4720  0.8055 0.7678  0.1222  0.4237  0.1705  1.1309  0.1752  6.3388  1.3833 10.605  0.8258 -4.266335      1.611040  
1 1 1 7   -25 14 o 9.2109  0.6380 0.8523  0.1167  0.8792  0.1770  0.8316  0.1552  9.3352  0.9483 9.0867  0.8539 0.2485676      1.276049  
1 1 1 7   -25 15 o 6.8984  0.7420 0.4804  0.1011  0.4904  0.1566  0.4733  0.1323  6.9529  1.1260 6.8439  0.9666 0.1090250      1.484000  
1 1 1 7   -25 16 o 5.1409  0.7335 0.2582  0.1023  -0.1663 0.1513  0.6154  0.1388  2.4778  1.1669 7.8040  0.8892 -5.326198      1.467056  
1 1 1 7   -25 17 o 5.1213  0.7751 0.2771  0.0975  -0.0448 0.1434  0.5533  0.1328  2.8505  1.2633 7.3920  0.8985 -4.541530      1.550224  
1 1 1 7   -25 18 o 10.884  0.8557 1.1987  0.1863  1.1987  0.1863  ?       ?       10.884  0.8557 ?       ?      ?              ?         
1 1 1 7   -25 19 o 12.417  0.8503 1.5630  0.2112  1.5630  0.2112  ?       ?       12.417  0.8503 ?       ?      ?              ?         
1 1 1 7   -25 20 o 11.914  0.6459 1.4477  0.1538  1.4980  0.2229  1.4020  0.2124  12.109  0.9206 11.718  0.9064 0.3905964      1.291898  
1 1 1 7   -25 22 o 4.5611  1.6048 0.2057  0.1822  0.2057  0.1822  ?       ?       4.5611  1.6048 ?       ?      ?              ?         
1 1 1 7   -25 23 o 4.1950  1.0842 0.0998  0.1337  -0.0795 0.1808  0.3161  0.1986  3.0419  1.3791 5.3482  1.6734 -2.306314      2.168417  
1 1 1 7   -25 24 o 6.8361  1.2006 0.4977  0.1649  0.3263  0.2097  0.7750  0.2668  5.4026  1.7238 8.2696  1.6717 -2.866961      2.401267  
1 1 1 7   -25 25 o 8.6134  1.7157 0.0000  0.0000  ?       ?       0.8499  0.2851  ?       ?      8.6134  1.7157 ?              ?         
1 1 1 7   -25 26 o 4.5626  1.9556 0.0000  0.0000  ?       ?       0.0823  0.3193  ?       ?      4.5626  1.9556 ?              ?         
1 1 1 7   -25 27 o 4.7505  2.0099 0.0000  0.0000  ?       ?       0.1495  0.3297  ?       ?      4.7505  2.0099 ?              ?         
1 1 1 7   -24 0  o 38.389  1.6687 14.958  1.2812  14.958  1.2812  ?       ?       38.389  1.6687 ?       ?      ?              ?         
1 1 1 7   -24 3  o 27.136  0.9281 7.3698  0.4976  7.0883  0.6494  7.7701  0.7743  26.528  1.2240 27.745  1.3955 -1.216736      1.856221  
1 1 1 7   -24 4  o 18.460  1.1433 0.0000  0.0000  ?       ?       3.4292  0.4221  ?       ?      18.460  1.1433 ?              ?         
1 1 1 7   -24 5  o 8.8531  1.2945 0.7901  0.2292  0.7901  0.2292  ?       ?       8.8531  1.2945 ?       ?      ?              ?         
1 1 1 7   -24 6  o 18.000  0.7457 3.1204  0.2593  2.7670  0.3206  3.7886  0.4410  16.597  0.9660 19.404  1.1363 -2.806868      1.491396  
1 1 1 7   -24 7  o 34.347  1.2799 11.939  0.8280  11.838  1.0117  12.142  1.4409  34.221  1.4781 34.472  2.0900 -0.2509193     2.559869  
1 1 1 7   -24 8  o 5.3216  1.0234 0.3113  0.1192  0.1322  0.1941  0.4199  0.1511  4.2949  1.6329 6.3483  1.2342 -2.053396      2.046849  
1 1 1 7   -24 9  o 20.267  0.7690 3.4628  0.2736  2.8414  0.3096  5.6765  0.5844  16.814  0.9208 23.720  1.2319 -6.905262      1.538017  
1 1 1 7   -24 12 o 6.9442  0.9545 0.0000  0.0000  ?       ?       0.4852  0.1326  ?       ?      6.9442  0.9545 ?              ?         
1 1 1 7   -24 13 o 8.1208  1.0372 0.6649  0.1685  0.6649  0.1685  ?       ?       8.1208  1.0372 ?       ?      ?              ?         
1 1 1 7   -24 14 o 19.322  1.1189 0.0000  0.0000  ?       ?       3.7705  0.4324  ?       ?      19.322  1.1189 ?              ?         
1 1 1 7   -24 15 o 2.2776  1.0556 0.0000  0.0000  ?       ?       -0.0981 0.1146  ?       ?      2.2776  1.0556 ?              ?         
1 1 1 7   -24 16 o 10.808  0.8576 0.0000  0.0000  ?       ?       1.1766  0.1854  ?       ?      10.808  0.8576 ?              ?         
1 1 1 7   -24 17 o 11.976  0.5833 1.4332  0.1391  1.6296  0.2074  1.2727  0.1875  12.716  0.8155 11.236  0.8343 1.480258       1.166627  
1 1 1 7   -24 18 o 1.9812  0.9633 0.0000  0.0000  ?       ?       -0.2101 0.1212  ?       ?      1.9812  0.9633 ?              ?         
1 1 1 7   -24 19 o 16.007  0.8382 1.8624  0.1996  3.9670  0.5642  1.5614  0.2134  19.592  1.4398 12.422  0.8588 7.170473       1.676499  
1 1 1 7   -24 20 o 13.874  1.4262 1.9920  0.3957  1.9920  0.3957  ?       ?       13.874  1.4262 ?       ?      ?              ?         
1 1 1 7   -24 21 o 7.3131  2.0204 0.6086  0.3051  0.6086  0.3051  ?       ?       7.3131  2.0204 ?       ?      ?              ?         
1 1 1 7   -24 22 o 2.8940  1.4359 -0.6843 0.3150  -0.6843 0.3150  ?       ?       2.8940  1.4359 ?       ?      ?              ?         
1 1 1 7   -24 23 o 5.4473  1.1886 -0.0595 0.1929  0.8013  0.3321  -0.4979 0.2370  8.3321  2.0125 2.5625  1.2652 5.769562       2.377126  
1 1 1 7   -24 24 o 7.0227  1.3923 0.5781  0.2013  0.5519  0.3222  0.5949  0.2578  6.8444  2.1295 7.2010  1.7942 -0.3565288     2.784602  
1 1 1 7   -24 25 o 4.7090  1.3334 0.0326  0.2192  0.4094  0.3171  -0.3121 0.3033  6.0166  2.1169 3.4015  1.6219 2.615149       2.666817  
1 1 1 7   -24 26 o 6.4605  1.8334 0.1873  0.2788  0.0163  0.3030  1.1279  0.7109  4.2511  1.8640 8.6699  3.1576 -4.418744      3.666732  
1 1 1 7   -24 27 o 5.2347  1.6955 -0.2051 0.2890  -0.3618 0.3159  0.5994  0.7155  3.3684  1.6178 7.1009  2.9803 -3.732498      3.391067  
1 1 1 7   -24 28 o 5.9902  2.7877 0.0000  0.0000  ?       ?       0.1024  0.8100  ?       ?      5.9902  2.7877 ?              ?         
1 1 1 7   -23 0  o 7.7790  1.7890 0.6370  0.2727  0.6370  0.2727  ?       ?       7.7790  1.7890 ?       ?      ?              ?         
1 1 1 7   -23 1  o 10.820  0.7832 1.0422  0.1592  1.6415  0.2919  0.7884  0.1900  12.780  1.1421 8.8597  1.0720 3.920009       1.566425  
1 1 1 7   -23 2  o 43.241  1.3427 18.843  1.1576  20.365  1.7215  17.588  1.5640  44.819  1.9205 41.663  1.8770 3.155201       2.685386  
1 1 1 7   -23 3  o 29.262  0.9777 8.6227  0.5715  9.1796  0.8147  8.0833  0.8019  30.197  1.3490 28.327  1.4154 1.869909       1.955304  
1 1 1 7   -23 4  o 54.076  2.3080 29.812  2.4961  29.812  2.4961  ?       ?       54.076  2.3080 ?       ?      ?              ?         
1 1 1 7   -23 5  o 21.935  1.0657 4.8316  0.4675  4.8316  0.4675  ?       ?       21.935  1.0657 ?       ?      ?              ?         
1 1 1 7   -23 6  o 31.404  1.0151 9.8855  0.6358  10.904  0.9376  9.0188  0.8650  32.894  1.4251 29.913  1.4459 2.981192       2.030153  
1 1 1 7   -23 7  o 21.267  1.3268 0.0000  0.0000  ?       ?       4.5543  0.5643  ?       ?      21.267  1.3268 ?              ?         
1 1 1 7   -23 8  o 18.446  1.3616 3.4288  0.5023  3.4288  0.5023  ?       ?       18.446  1.3616 ?       ?      ?              ?         
1 1 1 7   -23 9  o 9.3744  1.6667 1.2447  0.3120  1.4837  0.3314  -0.6186 0.9254  12.130  1.3662 6.6191  3.0407 5.510592       3.333471  
1 1 1 7   -23 10 o 20.810  1.4645 4.2949  0.5097  4.1953  0.5768  4.6503  1.0892  20.385  1.4147 21.234  2.5647 -0.8485909     2.928972  
1 1 1 7   -23 11 o 30.148  1.5662 9.3510  0.9350  10.916  1.3296  7.8202  1.3151  32.712  2.0323 27.585  2.3836 5.126230       3.132383  
1 1 1 7   -23 12 o 22.949  1.2889 4.5777  0.3874  4.3529  0.4094  6.4946  1.1957  20.807  0.9839 25.090  2.3827 -4.282700      2.577877  
1 1 1 7   -23 13 o 13.898  0.8322 1.9403  0.2313  1.9403  0.2313  ?       ?       13.898  0.8322 ?       ?      ?              ?         
1 1 1 7   -23 14 o 19.484  0.9225 3.8178  0.3595  3.8178  0.3595  ?       ?       19.484  0.9225 ?       ?      ?              ?         
1 1 1 7   -23 15 o 31.072  1.3484 9.7874  0.8380  9.7874  0.8380  ?       ?       31.072  1.3484 ?       ?      ?              ?         
1 1 1 7   -23 16 o 16.147  0.6253 2.6279  0.2011  2.6790  0.2741  2.5684  0.2960  16.322  0.8397 15.972  0.9267 0.3503227      1.250546  
1 1 1 7   -23 17 o 12.902  0.5701 1.6739  0.1469  1.6555  0.2024  1.6944  0.2136  12.829  0.7889 12.976  0.8232 -0.1464672     1.140200  
1 1 1 7   -23 18 o 9.7171  0.6057 0.9488  0.1176  0.8919  0.1615  1.0129  0.1714  9.4079  0.8586 10.026  0.8546 -0.6183262     1.211428  
1 1 1 7   -23 19 o 14.033  0.8294 1.9871  0.2328  1.9871  0.2328  ?       ?       14.033  0.8294 ?       ?      ?              ?         
1 1 1 7   -23 22 o 7.4375  1.3750 0.8265  0.1855  0.9206  0.1916  -0.5870 0.7425  9.4784  1.0105 5.3965  2.5576 4.081948       2.750016  
1 1 1 7   -23 24 o 8.5111  1.2840 0.7591  0.2186  0.7591  0.2186  ?       ?       8.5111  1.2840 ?       ?      ?              ?         
1 1 1 7   -23 25 o 4.4297  1.8779 0.0000  0.0000  ?       ?       0.0731  0.2888  ?       ?      4.4297  1.8779 ?              ?         
1 1 1 7   -23 26 o 5.8740  2.0993 0.0000  0.0000  ?       ?       0.3832  0.3129  ?       ?      5.8740  2.0993 ?              ?         
1 1 1 7   -23 27 o 3.6967  1.1912 -0.1317 0.1852  -0.2341 0.2295  0.0590  0.3133  2.9768  1.4162 4.4166  1.9158 -1.439775      2.382393  
1 1 1 7   -23 28 o 5.8526  1.3443 0.0927  0.2133  -0.2719 0.2540  0.9649  0.3928  3.0716  1.4692 8.6336  2.2516 -5.562027      2.688589  
1 1 1 7   -23 29 o 16.474  1.4790 0.0000  0.0000  ?       ?       3.0360  0.4873  ?       ?      16.474  1.4790 ?              ?         
1 1 1 7   -22 1  o 30.690  1.3774 9.4689  0.8455  9.4689  0.8455  ?       ?       30.690  1.3774 ?       ?      ?              ?         
1 1 1 7   -22 2  o 30.963  1.2298 9.4404  0.7185  10.343  1.2683  9.0138  0.8718  31.990  1.9823 29.937  1.4562 2.052988       2.459663  
1 1 1 7   -22 3  o 51.480  2.2888 26.860  2.3374  30.416  3.5966  24.260  3.0755  54.356  3.3084 48.605  3.1638 5.751663       4.577653  
1 1 1 7   -22 4  o 43.547  1.9777 19.366  1.7205  20.549  2.4470  18.209  2.4195  44.885  2.7258 42.209  2.8662 2.676094       3.955395  
1 1 1 7   -22 5  o 10.844  0.7599 1.1086  0.1594  1.4888  0.2706  0.9065  0.1973  12.181  1.1105 9.5070  1.0375 2.674354       1.519769  
1 1 1 7   -22 6  o 40.643  1.7401 16.658  1.4144  16.658  1.4144  ?       ?       40.643  1.7401 ?       ?      ?              ?         
1 1 1 7   -22 7  o 2.5480  0.8451 -0.2118 0.1172  -0.5043 0.1997  -0.0582 0.1447  2.2621  1.1252 2.8338  1.2612 -0.5717807     1.690169  
1 1 1 7   -22 8  o 27.545  1.2219 7.6213  0.6731  7.6213  0.6731  ?       ?       27.545  1.2219 ?       ?      ?              ?         
1 1 1 7   -22 9  o 16.307  0.9325 2.6667  0.3041  2.6667  0.3041  ?       ?       16.307  0.9325 ?       ?      ?              ?         
1 1 1 7   -22 10 o 40.310  1.7148 16.419  1.3825  16.419  1.3825  ?       ?       40.310  1.7148 ?       ?      ?              ?         
1 1 1 7   -22 11 o 38.810  1.6526 15.224  1.2827  15.224  1.2827  ?       ?       38.810  1.6526 ?       ?      ?              ?         
1 1 1 7   -22 12 o 26.305  1.1541 6.9608  0.6072  6.9608  0.6072  ?       ?       26.305  1.1541 ?       ?      ?              ?         
1 1 1 7   -22 13 o 16.392  0.8483 2.6964  0.2781  2.6964  0.2781  ?       ?       16.392  0.8483 ?       ?      ?              ?         
1 1 1 7   -22 14 o 15.370  0.8418 2.3715  0.2588  2.3715  0.2588  ?       ?       15.370  0.8418 ?       ?      ?              ?         
1 1 1 7   -22 15 o 25.303  1.1195 6.4546  0.5666  6.4546  0.5666  ?       ?       25.303  1.1195 ?       ?      ?              ?         
1 1 1 7   -22 16 o 13.624  0.7947 1.8639  0.2165  1.8639  0.2165  ?       ?       13.624  0.7947 ?       ?      ?              ?         
1 1 1 7   -22 17 o 17.937  0.7254 3.0725  0.2405  2.8222  0.2846  3.6975  0.4498  16.751  0.8496 19.123  1.1760 -2.372301      1.450808  
1 1 1 7   -22 18 o 14.188  0.6868 2.0305  0.1947  1.9911  0.2791  2.0678  0.2718  14.051  0.9933 14.324  0.9488 -0.2731867     1.373629  
1 1 1 7   -22 19 o 12.366  0.6733 1.5367  0.1657  1.3312  0.2272  1.7701  0.2421  11.482  0.9893 13.250  0.9137 -1.767576      1.346694  
1 1 1 7   -22 20 o 9.0271  0.9272 0.0000  0.0000  ?       ?       0.8237  0.1674  ?       ?      9.0271  0.9272 ?              ?         
1 1 1 7   -22 21 o 7.0096  0.9293 0.5035  0.1267  0.2174  0.1672  0.8899  0.1943  4.6647  1.5414 9.3546  1.0384 -4.689966      1.858535  
1 1 1 7   -22 22 o 8.8518  1.2578 0.8041  0.2227  0.8041  0.2227  ?       ?       8.8518  1.2578 ?       ?      ?              ?         
1 1 1 7   -22 23 o 7.9657  1.0292 0.5955  0.1787  0.0376  0.2279  1.4869  0.2881  3.9490  1.6708 11.982  1.2022 -8.033514      2.058393  
1 1 1 7   -22 24 f 5.8858  1.3557 0.3823  0.1836  0.4146  0.2566  0.3485  0.2627  6.0821  1.9021 5.6895  1.9323 0.3925300      2.711366  
1 1 1 7   -22 25 o 3.8949  1.7818 -0.1521 0.3141  -0.1521 0.3141  ?       ?       3.8949  1.7818 ?       ?      ?              ?         
1 1 1 7   -22 26 o 3.5115  1.5779 -0.0699 0.2315  -0.0699 0.2315  ?       ?       3.5115  1.5779 ?       ?      ?              ?         
1 1 1 7   -22 29 o 6.1704  1.3180 0.0814  0.2222  -0.3609 0.2646  1.1379  0.4090  2.9564  1.4330 9.3845  2.2125 -6.428111      2.636038  
1 1 1 7   -21 0  o 19.663  1.1151 3.8758  0.4385  3.8758  0.4385  ?       ?       19.663  1.1151 ?       ?      ?              ?         
1 1 1 7   -21 1  o 36.122  1.5703 13.109  1.1344  13.109  1.1344  ?       ?       36.122  1.5703 ?       ?      ?              ?         
1 1 1 7   -21 2  o 62.792  1.8922 39.902  2.3747  41.111  3.4363  38.798  3.2854  63.694  2.6975 61.889  2.6542 1.805305       3.784390  
1 1 1 7   -21 3  f 64.444  1.9391 42.033  2.4969  43.539  3.6306  40.682  3.4394  65.528  2.7702 63.360  2.7142 2.168350       3.878263  
1 1 1 7   -21 4  o 30.227  0.9993 9.1021  0.5973  8.7402  0.7815  9.6105  0.9264  29.517  1.3239 30.938  1.4972 -1.421024      1.998547  
1 1 1 7   -21 5  o 59.165  2.5037 35.412  2.9626  35.412  2.9626  ?       ?       59.165  2.5037 ?       ?      ?              ?         
1 1 1 7   -21 6  o 47.874  1.4592 22.960  1.3878  21.919  1.8419  24.326  2.1106  46.644  1.9745 49.105  2.1491 -2.460941      2.918410  
1 1 1 7   -21 7  o 38.827  1.4391 14.861  1.0275  14.360  1.2219  16.071  1.8984  37.795  1.6165 39.860  2.3813 -2.065498      2.878126  
1 1 1 7   -21 8  o 34.826  1.4833 12.246  1.0331  12.094  1.4546  12.400  1.4675  34.607  2.1016 35.044  2.0938 -0.4371605     2.966659  
1 1 1 7   -21 9  o 44.141  1.8765 19.766  1.6532  18.992  2.2525  20.670  2.4341  43.220  2.6059 45.061  2.7008 -1.841564      3.753051  
1 1 1 7   -21 10 o 16.356  0.8006 2.5687  0.2520  3.1085  0.4329  2.2921  0.3099  17.595  1.2302 15.118  1.0249 2.476842       1.601223  
1 1 1 7   -21 11 o 17.931  0.8088 3.2308  0.2872  3.2037  0.4368  3.2515  0.3813  17.860  1.2228 18.002  1.0589 -0.1423721     1.617629  
1 1 1 7   -21 12 o 22.862  1.0532 5.2461  0.4816  5.2461  0.4816  ?       ?       22.862  1.0532 ?       ?      ?              ?         
1 1 1 7   -21 13 o 25.886  1.1399 6.7342  0.5901  6.7342  0.5901  ?       ?       25.886  1.1399 ?       ?      ?              ?         
1 1 1 7   -21 14 o 14.979  0.5974 2.0918  0.1725  2.9661  0.2942  1.6341  0.2129  17.194  0.8556 12.763  0.8340 4.430913       1.194867  
1 1 1 7   -21 15 o 33.733  1.4449 11.494  0.9748  11.494  0.9748  ?       ?       33.733  1.4449 ?       ?      ?              ?         
1 1 1 7   -21 16 o 28.480  1.2324 8.1851  0.7020  8.1851  0.7020  ?       ?       28.480  1.2324 ?       ?      ?              ?         
1 1 1 7   -21 17 o 12.027  0.7405 1.4518  0.1781  1.4518  0.1781  ?       ?       12.027  0.7405 ?       ?      ?              ?         
1 1 1 7   -21 19 o 17.439  0.8592 3.0599  0.2997  3.0599  0.2997  ?       ?       17.439  0.8592 ?       ?      ?              ?         
1 1 1 7   -21 20 o 13.702  0.8707 0.0000  0.0000  ?       ?       1.8916  0.2386  ?       ?      13.702  0.8707 ?              ?         
1 1 1 7   -21 22 o 7.3556  0.9396 0.5680  0.1303  0.5749  0.1647  0.5565  0.2131  7.5112  1.0964 7.2000  1.5261 0.3111668      1.879131  
1 1 1 7   -21 23 o 6.8567  1.3997 0.5022  0.1853  0.5022  0.1853  ?       ?       6.8567  1.3997 ?       ?      ?              ?         
1 1 1 7   -21 24 o 7.1612  1.0931 0.4708  0.1629  0.1787  0.2022  1.0120  0.2752  4.5052  1.6777 9.8172  1.4019 -5.311976      2.186291  
1 1 1 7   -21 26 o 7.6578  1.1523 0.5348  0.1848  0.1826  0.2266  1.2341  0.3193  4.5934  1.7592 10.722  1.4889 -6.128796      2.304695  
1 1 1 7   -21 27 f 2.5779  1.2696 -0.4651 0.2346  -0.4651 0.2346  ?       ?       2.5779  1.2696 ?       ?      ?              ?         
1 1 1 7   -21 28 o 10.191  1.1336 1.0787  0.2206  0.9336  0.2681  1.3826  0.3880  9.2829  1.4440 11.100  1.7477 -1.816774      2.267116  
1 1 1 7   -21 29 o 3.5899  1.6546 -0.1434 0.2767  -0.1434 0.2767  ?       ?       3.5899  1.6546 ?       ?      ?              ?         
1 1 1 7   -21 30 o 4.7800  1.8985 0.2142  0.2706  0.2142  0.2706  ?       ?       4.7800  1.8985 ?       ?      ?              ?         
1 1 1 7   -20 0  o 49.227  1.4995 24.363  1.4759  25.053  2.1133  23.706  2.0622  49.907  2.1172 48.547  2.1240 1.360840       2.998960  
1 1 1 7   -20 1  o 73.648  2.2034 54.859  3.2446  55.936  4.6565  53.843  4.5235  74.346  3.1316 72.951  3.1004 1.395569       4.406733  
1 1 1 7   -20 2  o 66.973  2.4689 44.932  3.0682  43.998  3.6872  47.036  5.5321  66.027  2.7922 67.918  4.0726 -1.891815      4.937883  
1 1 1 7   -20 3  o 59.982  2.5440 36.492  3.0501  35.603  4.2259  37.459  4.4067  59.228  3.5675 60.737  3.6277 -1.508648      5.087947  
1 1 1 7   -20 4  f 40.891  2.4337 0.0000  0.0000  ?       ?       16.838  1.9903  ?       ?      40.891  2.4337 ?              ?         
1 1 1 7   -20 5  o 72.861  2.1855 53.499  3.1758  56.382  4.7099  51.096  4.3004  74.636  3.1553 71.086  3.0248 3.549805       4.370944  
1 1 1 7   -20 6  o 43.166  1.8283 18.714  1.5784  18.714  1.5784  ?       ?       43.166  1.8283 ?       ?      ?              ?         
1 1 1 7   -20 7  o 25.715  0.9672 6.6519  0.4795  6.7134  0.6041  6.5471  0.7882  25.885  1.1668 25.544  1.5429 0.3413200      1.934405  
1 1 1 7   -20 8  o 40.892  1.2556 16.756  1.0253  17.820  1.4998  15.823  1.4049  42.106  1.7810 39.678  1.7703 2.428337       2.511210  
1 1 1 7   -20 9  o 35.647  1.5179 12.759  1.0822  12.759  1.0822  ?       ?       35.647  1.5179 ?       ?      ?              ?         
1 1 1 7   -20 10 o 46.815  1.4173 22.043  1.3257  23.070  1.9291  21.124  1.8248  47.844  2.0160 45.786  1.9927 2.058224       2.834640  
1 1 1 7   -20 11 o 30.847  0.9758 9.5168  0.5977  9.2488  0.7938  9.8676  0.9082  30.354  1.3075 31.339  1.4489 -0.9853477     1.951661  
1 1 1 7   -20 12 o 7.5539  1.0669 0.5723  0.1612  0.5723  0.1612  ?       ?       7.5539  1.0669 ?       ?      ?              ?         
1 1 1 7   -20 13 o 11.202  0.8112 0.0000  0.0000  ?       ?       1.2573  0.1817  ?       ?      11.202  0.8112 ?              ?         
1 1 1 7   -20 15 o 36.599  1.5594 13.527  1.1415  13.527  1.1415  ?       ?       36.599  1.5594 ?       ?      ?              ?         
1 1 1 7   -20 16 f 25.683  1.1167 6.6357  0.5736  6.6357  0.5736  ?       ?       25.683  1.1167 ?       ?      ?              ?         
1 1 1 7   -20 17 o 11.337  0.7300 1.2891  0.1655  1.2891  0.1655  ?       ?       11.337  0.7300 ?       ?      ?              ?         
1 1 1 7   -20 18 o 42.991  1.8370 18.893  1.5795  18.893  1.5795  ?       ?       42.991  1.8370 ?       ?      ?              ?         
1 1 1 7   -20 19 o 12.129  0.7423 1.4772  0.1801  1.4772  0.1801  ?       ?       12.129  0.7423 ?       ?      ?              ?         
1 1 1 7   -20 20 o 13.887  0.6177 1.9470  0.1708  2.1497  0.2409  1.7422  0.2422  14.621  0.8238 13.153  0.9206 1.467832       1.235416  
1 1 1 7   -20 21 o 21.171  0.9932 4.5264  0.4205  4.5264  0.4205  ?       ?       21.171  0.9932 ?       ?      ?              ?         
1 1 1 7   -20 22 o 4.7132  1.0757 0.2217  0.1265  0.3310  0.1598  0.0382  0.2071  5.5733  1.4277 3.8532  1.6095 1.720079       2.151464  
1 1 1 7   -20 23 o 12.351  0.7156 1.5857  0.1726  1.8431  0.2347  1.2824  0.2548  13.494  0.8698 11.208  1.1366 2.285549       1.431270  
1 1 1 7   -20 24 o 15.390  0.9497 2.4088  0.2923  2.4088  0.2923  ?       ?       15.390  0.9497 ?       ?      ?              ?         
1 1 1 7   -20 25 o 2.8889  1.4157 0.0000  0.0000  ?       ?       -0.5036 0.2772  ?       ?      2.8889  1.4157 ?              ?         
1 1 1 7   -20 27 o 4.4375  1.2795 0.0005  0.1846  -0.1828 0.2286  0.3443  0.3131  3.1427  1.4696 5.7324  2.0949 -2.589736      2.558975  
1 1 1 7   -20 29 o 7.1613  1.4083 0.5823  0.2282  0.2609  0.2994  1.0275  0.3524  5.1313  2.0093 9.1912  1.9738 -4.059908      2.816595  
1 1 1 7   -20 30 f 7.5351  3.0665 0.0000  0.0000  ?       ?       0.9141  0.7276  ?       ?      7.5351  3.0665 ?              ?         
1 1 1 7   -19 0  o 82.961  3.5276 70.422  5.8529  69.884  8.2292  70.973  8.3260  82.644  4.9787 83.278  4.9989 -0.6338425     7.055238  
1 1 1 7   -19 1  o 55.370  2.3341 30.809  2.5848  30.809  2.5848  ?       ?       55.370  2.3341 ?       ?      ?              ?         
1 1 1 7   -19 2  o 84.077  2.5094 71.058  4.2011  75.781  6.3092  67.296  5.6310  86.547  3.6450 81.607  3.4501 4.939980       5.018830  
1 1 1 7   -19 3  o 98.781  4.1924 99.082  8.2827  99.082  8.2827  ?       ?       98.781  4.1924 ?       ?      ?              ?         
1 1 1 7   -19 4  o 78.310  2.9004 60.646  4.1436  66.173  7.7726  58.452  4.8976  80.517  4.8267 76.104  3.2177 4.412422       5.800879  
1 1 1 7   -19 5  o 24.818  0.8699 6.1622  0.4303  6.1019  0.5836  6.2340  0.6370  24.686  1.1819 24.949  1.2766 -0.2631092     1.739763  
1 1 1 7   -19 6  o 76.190  2.2698 58.462  3.4520  61.086  5.0780  56.208  4.7069  77.762  3.2651 74.618  3.1540 3.144333       4.539692  
1 1 1 7   -19 7  o 47.537  1.7255 22.831  1.5600  23.056  1.9335  22.412  2.6406  47.918  2.0175 47.156  2.7999 0.7626190      3.451048  
1 1 1 7   -19 8  o 38.090  1.1839 14.529  0.8983  14.304  1.2125  14.802  1.3372  37.769  1.6052 38.410  1.7407 -0.6417809     2.367889  
1 1 1 7   -19 9  o 38.688  1.1942 15.016  0.9224  14.987  1.2672  15.049  1.3452  38.652  1.6393 38.725  1.7369 -0.7258987E-01 2.388337  
1 1 1 7   -19 10 o 48.335  1.4546 23.501  1.4061  23.687  1.9829  23.314  1.9942  48.529  2.0430 48.141  2.0712 0.3875542      2.909282  
1 1 1 7   -19 11 o 35.021  1.0934 12.312  0.7653  12.940  1.0910  11.703  1.0739  35.902  1.5194 34.139  1.5729 1.763630       2.186878  
1 1 1 7   -19 12 o 35.785  1.1066 12.802  0.7899  13.754  1.1707  12.006  1.0702  36.999  1.5820 34.572  1.5478 2.427380       2.213244  
1 1 1 7   -19 13 o 20.615  0.7068 4.2671  0.2908  4.4292  0.4041  4.0930  0.4189  21.023  0.9611 20.206  1.0365 0.8170357      1.413554  
1 1 1 7   -19 15 o 65.674  2.7984 44.205  3.6756  44.205  3.6756  ?       ?       65.674  2.7984 ?       ?      ?              ?         
1 1 1 7   -19 16 o 8.5184  0.7357 0.0000  0.0000  ?       ?       0.7272  0.1253  ?       ?      8.5184  0.7357 ?              ?         
1 1 1 7   -19 17 o 17.987  0.8453 3.2464  0.3041  3.2464  0.3041  ?       ?       17.987  0.8453 ?       ?      ?              ?         
1 1 1 7   -19 18 o 32.306  1.3789 10.545  0.8910  10.545  0.8910  ?       ?       32.306  1.3789 ?       ?      ?              ?         
1 1 1 7   -19 19 o 10.579  0.5601 1.0678  0.1149  0.9081  0.1426  1.3626  0.1938  9.5119  0.7498 11.646  0.8321 -2.134566      1.120103  
1 1 1 7   -19 20 f 12.503  0.5810 1.4744  0.1398  1.2335  0.1716  1.9507  0.2413  11.081  0.7743 13.926  0.8665 -2.845315      1.162040  
1 1 1 7   -19 21 o 14.105  1.2137 2.0153  0.3424  2.0153  0.3424  ?       ?       14.105  1.2137 ?       ?      ?              ?         
1 1 1 7   -19 22 o 16.183  1.2650 2.6632  0.4094  2.6632  0.4094  ?       ?       16.183  1.2650 ?       ?      ?              ?         
1 1 1 7   -19 23 o 6.9672  1.8033 0.5265  0.2532  0.5265  0.2532  ?       ?       6.9672  1.8033 ?       ?      ?              ?         
1 1 1 7   -19 24 o 5.2938  1.3830 0.1857  0.2421  0.4629  0.2645  -1.2473 0.6012  6.5357  1.9064 4.0519  2.0041 2.483848       2.765948  
1 1 1 7   -19 25 o 7.2662  1.6632 0.4200  0.2034  0.3380  0.2180  0.9706  0.5648  5.6000  1.7534 8.9324  2.8267 -3.332425      3.326340  
1 1 1 7   -19 26 o 5.7771  2.6098 0.0000  0.0000  ?       ?       -0.0533 0.6417  ?       ?      5.7771  2.6098 ?              ?         
1 1 1 7   -19 27 f 5.9342  1.3793 0.3303  0.1852  0.1970  0.2251  0.6092  0.3256  4.6765  1.7643 7.1918  2.1207 -2.515273      2.758639  
1 1 1 7   -19 28 o 6.1814  1.7668 0.4382  0.2294  0.4382  0.2294  ?       ?       6.1814  1.7668 ?       ?      ?              ?         
1 1 1 7   -19 29 o 4.5294  1.8058 0.1612  0.2456  0.1612  0.2456  ?       ?       4.5294  1.8058 ?       ?      ?              ?         
1 1 1 7   -19 30 o 3.0676  1.0795 -0.6998 0.2335  -0.8399 0.2951  -0.4650 0.3820  2.5307  1.2752 3.6044  1.7421 -1.073745      2.158991  
1 1 1 7   -18 0  o 54.306  2.3516 0.0000  0.0000  ?       ?       29.591  2.5541  ?       ?      54.306  2.3516 ?              ?         
1 1 1 7   -18 1  o 55.159  2.3808 0.0000  0.0000  ?       ?       30.527  2.6264  ?       ?      55.159  2.3808 ?              ?         
1 1 1 7   -18 3  o 65.087  1.9367 42.535  2.5206  43.270  3.6065  41.833  3.5243  65.636  2.7474 64.538  2.7304 1.097549       3.873410  
1 1 1 7   -18 6  o 48.863  1.4761 23.924  1.4419  24.669  2.0757  23.228  2.0046  49.597  2.0925 48.128  2.0826 1.469536       2.952235  
1 1 1 7   -18 7  o 32.197  1.3976 10.381  0.8999  10.381  0.8999  ?       ?       32.197  1.3976 ?       ?      ?              ?         
1 1 1 7   -18 8  o 48.549  1.4631 23.656  1.4204  23.812  1.9944  23.495  2.0235  48.713  2.0471 48.384  2.0910 0.3286018      2.926273  
1 1 1 7   -18 9  o 91.030  2.7143 83.982  4.9412  84.793  7.0454  83.198  6.9316  91.458  3.8517 90.602  3.8253 0.8560791      5.428509  
1 1 1 7   -18 10 o 27.104  0.8861 7.0473  0.4618  6.3176  0.5674  8.4776  0.7945  25.118  1.1295 29.089  1.3656 -3.970196      1.772192  
1 1 1 7   -18 11 o 64.047  1.9092 41.343  2.4448  42.159  3.5108  40.574  3.4065  64.657  2.7149 63.436  2.6850 1.221451       3.818381  
1 1 1 7   -18 12 o 4.2852  1.0463 -0.0319 0.1133  0.4123  0.2391  -0.1605 0.1287  6.3289  1.8021 2.2415  1.0635 4.087461       2.092549  
1 1 1 7   -18 13 o 10.824  1.3372 1.9125  0.3694  2.8391  0.4128  -1.8128 0.8278  16.827  1.2267 4.8209  2.3765 12.00635       2.674393  
1 1 1 7   -18 14 o 34.150  1.6191 10.689  1.0495  15.781  1.8798  8.3825  1.2650  39.492  2.3800 28.808  2.1957 10.68398       3.238122  
1 1 1 7   -18 15 o 26.883  1.3522 7.2695  0.7023  7.1917  0.8834  7.4031  1.1577  26.721  1.6531 27.045  2.1404 -0.3243713     2.704391  
1 1 1 7   -18 16 o 35.096  1.3792 12.871  0.9325  14.550  1.2218  10.529  1.4433  37.992  1.6079 32.199  2.2413 5.793655       2.758417  
1 1 1 7   -18 17 o 20.187  1.1352 4.0872  0.3344  4.0742  0.3643  4.1566  0.8423  20.153  0.9038 20.220  2.0828 -0.6689072E-01 2.270434  
1 1 1 7   -18 18 o 19.879  1.2601 4.6841  0.4045  5.4304  0.4777  2.7955  0.7600  23.245  1.0276 16.513  2.3012 6.731743       2.520191  
1 1 1 7   -18 19 o 12.682  0.7240 1.6132  0.1836  1.6132  0.1836  ?       ?       12.682  0.7240 ?       ?      ?              ?         
1 1 1 7   -18 20 o 7.8699  0.9029 0.6227  0.1421  0.6227  0.1421  ?       ?       7.8699  0.9029 ?       ?      ?              ?         
1 1 1 7   -18 21 o 25.234  0.8203 6.4427  0.4135  6.5948  0.5752  6.2800  0.5948  25.551  1.1257 24.918  1.1935 0.6327362      1.640639  
1 1 1 7   -18 22 o 10.363  0.7845 1.1427  0.1542  1.3691  0.2032  0.8358  0.2366  11.658  0.8714 9.0684  1.3048 2.589976       1.569028  
1 1 1 7   -18 23 o 12.008  0.7350 1.3310  0.1684  1.0158  0.2050  1.9858  0.2955  10.017  1.0234 13.999  1.0554 -3.982820      1.470094  
1 1 1 7   -18 25 o 4.7839  1.2465 0.1913  0.1670  0.3056  0.2073  -0.0198 0.2817  5.4046  1.7127 4.1632  1.8115 1.241305       2.492944  
1 1 1 7   -18 26 o 10.282  1.0047 1.1177  0.1962  1.1299  0.2436  1.0950  0.3312  10.447  1.1659 10.117  1.6366 0.3290720      2.009395  
1 1 1 7   -18 27 o 8.3412  2.2028 0.0000  0.0000  ?       ?       0.8149  0.3730  ?       ?      8.3412  2.2028 ?              ?         
1 1 1 7   -18 28 f 4.8975  1.5793 -0.0970 0.3288  -0.3422 0.6007  0.0079  0.3928  5.0105  2.3510 4.7845  2.1093 0.2259932      3.158554  
1 1 1 7   -18 29 o 3.8142  1.2900 -0.5207 0.3001  -1.7556 0.6002  -0.1091 0.3465  3.4648  1.7518 4.1636  1.8941 -0.6988482     2.579982  
1 1 1 7   -18 30 o 8.1098  1.4397 0.4092  0.2336  0.0638  0.2603  1.8354  0.5290  4.1341  1.7687 12.086  2.2721 -7.951476      2.879414  
1 1 1 7   -17 0  o 60.082  1.7930 36.113  2.1495  37.949  3.1743  34.558  2.9211  61.483  2.5814 58.680  2.4890 2.803410       3.585923  
1 1 1 7   -17 1  o 52.278  1.5767 27.048  1.6336  30.057  2.5252  24.882  2.1423  54.741  2.3065 49.816  2.1503 4.925411       3.153342  
1 1 1 7   -17 2  o 79.901  2.3712 64.159  3.7854  66.181  5.5070  62.348  5.2119  81.086  3.3958 78.716  3.3106 2.370224       4.742495  
1 1 1 7   -17 3  o 27.961  0.9398 7.2136  0.5020  10.086  0.8853  5.8525  0.6095  31.740  1.3946 24.181  1.2602 7.559509       1.879643  
1 1 1 7   -17 4  o 21.729  1.2209 0.0000  0.0000  ?       ?       4.7254  0.5306  ?       ?      21.729  1.2209 ?              ?         
1 1 1 7   -17 5  o 65.729  1.9540 43.172  2.5589  45.910  3.8271  40.958  3.4412  67.597  2.8308 63.861  2.6942 3.735806       3.907998  
1 1 1 7   -17 6  o 57.407  2.4499 32.617  2.7802  36.967  4.3550  29.625  3.6120  60.566  3.5953 54.249  3.3291 6.317070       4.899874  
1 1 1 7   -17 7  f 45.252  2.6903 20.565  2.4349  20.565  2.4349  ?       ?       45.252  2.6903 ?       ?      ?              ?         
1 1 1 7   -17 8  o 29.088  1.5458 8.1808  0.8756  11.432  1.3772  5.9750  1.1343  33.771  2.0390 24.406  2.3239 9.365034       3.091642  
1 1 1 7   -17 9  o 52.646  1.9455 28.277  1.9538  29.359  2.4488  26.382  3.2409  54.094  2.2634 51.198  3.1650 2.896404       3.891098  
1 1 1 7   -17 10 o 49.175  1.4719 24.189  1.4448  25.474  2.1253  23.085  1.9700  50.383  2.1092 47.967  2.0535 2.416649       2.943731  
1 1 1 7   -17 11 o 27.297  0.8927 7.4747  0.4865  7.8930  0.6828  7.0436  0.6933  28.075  1.2161 26.519  1.3071 1.556396       1.785349  
1 1 1 7   -17 12 o 42.381  1.7856 18.022  1.5135  18.022  1.5135  ?       ?       42.381  1.7856 ?       ?      ?              ?         
1 1 1 7   -17 13 o 23.955  0.8133 5.6155  0.3755  5.2818  0.4659  6.2341  0.6344  22.967  1.0143 24.943  1.2717 -1.975367      1.626643  
1 1 1 7   -17 14 o 16.164  0.8118 2.6158  0.2624  2.6158  0.2624  ?       ?       16.164  0.8118 ?       ?      ?              ?         
1 1 1 7   -17 15 o 21.366  0.9984 4.5741  0.4266  4.5741  0.4266  ?       ?       21.366  0.9984 ?       ?      ?              ?         
1 1 1 7   -17 16 f 29.344  0.9252 8.5875  0.5408  9.3591  0.8103  7.9675  0.7263  30.522  1.3274 28.165  1.2893 2.356739       1.850495  
1 1 1 7   -17 17 o 20.892  0.7321 4.1876  0.2915  3.7929  0.3547  5.0088  0.5117  19.450  0.9119 22.334  1.1455 -2.884335      1.464200  
1 1 1 7   -17 18 o 10.066  0.5218 1.0205  0.1045  1.0815  0.1433  0.9513  0.1526  10.390  0.6896 9.7419  0.7834 0.6479206      1.043685  
1 1 1 7   -17 19 o 32.038  1.3714 10.357  0.8787  10.357  0.8787  ?       ?       32.038  1.3714 ?       ?      ?              ?         
1 1 1 7   -17 20 o 29.690  0.9525 8.9240  0.5649  9.3411  0.7948  8.4981  0.8032  30.402  1.3071 28.979  1.3858 1.423046       1.905021  
1 1 1 7   -17 21 o 12.583  1.0737 0.0000  0.0000  ?       ?       1.5958  0.2702  ?       ?      12.583  1.0737 ?              ?         
1 1 1 7   -17 22 o 18.537  0.9216 3.4835  0.3415  3.4595  0.4889  3.5063  0.4773  18.471  1.3234 18.603  1.2828 -0.1322498     1.843127  
1 1 1 7   -17 23 o 12.096  1.0470 1.2594  0.2253  2.4325  0.4265  0.8057  0.2653  15.451  1.3804 8.7421  1.5747 6.708538       2.094027  
1 1 1 7   -17 24 o 13.113  1.0667 1.7803  0.2771  1.7072  0.4161  1.8387  0.3714  12.839  1.6206 13.386  1.3874 -0.5469160     2.133337  
1 1 1 7   -17 25 o 8.8613  1.7794 0.0000  0.0000  ?       ?       0.8508  0.3042  ?       ?      8.8613  1.7794 ?              ?         
1 1 1 7   -17 26 o 4.0035  1.6151 0.0907  0.1996  0.0907  0.1996  ?       ?       4.0035  1.6151 ?       ?      ?              ?         
1 1 1 7   -17 28 o 4.0720  1.6635 0.0941  0.2149  0.0941  0.2149  ?       ?       4.0720  1.6635 ?       ?      ?              ?         
1 1 1 7   -17 30 o 7.0598  1.5946 0.6335  0.2225  0.6629  0.2387  0.4387  0.6136  7.6045  1.6180 6.5152  2.7483 1.089244       3.189218  
1 1 1 7   -16 0  o 158.357 4.7539 255.087 14.994  270.856 22.471  242.434 20.130  162.647 6.9079 154.067 6.5328 8.580185       9.507761  
1 1 1 7   -16 1  o 80.502  2.3887 64.555  3.8185  70.194  5.8357  60.332  5.0496  83.532  3.4931 77.472  3.2590 6.060059       4.777329  
1 1 1 7   -16 2  o 114.554 4.8700 133.616 11.116  141.591 16.612  127.149 14.958  117.566 7.0648 111.541 6.7050 6.024818       9.740089  
1 1 1 7   -16 3  o 27.700  1.4320 7.7599  0.7686  7.9920  0.9811  7.3910  1.2368  28.249  1.7364 27.152  2.2776 1.097519       2.864005  
1 1 1 7   -16 4  o 44.512  1.6588 19.760  1.3844  20.178  2.4365  19.561  1.6824  44.837  2.7171 44.188  1.9037 0.6491814      3.317632  
1 1 1 7   -16 5  o 25.900  0.8669 6.6874  0.4460  6.5042  0.5930  6.9258  0.6766  25.494  1.1630 26.306  1.2860 -0.8113365     1.733880  
1 1 1 7   -16 6  o 158.165 4.7516 255.860 15.017  262.739 21.795  249.641 20.722  160.139 6.8049 156.190 6.6334 3.949417       9.503106  
1 1 1 7   -16 7  o 40.166  1.5746 16.569  1.1871  17.399  1.4678  14.998  2.0186  41.677  1.7609 38.655  2.6110 3.022095       3.149298  
1 1 1 7   -16 8  o 80.093  2.3731 64.405  3.7941  67.137  5.5792  62.053  5.1749  81.660  3.4161 78.526  3.2950 3.134232       4.746260  
1 1 1 7   -16 9  o 70.383  2.0860 49.693  2.9319  51.580  4.2913  48.041  4.0152  71.628  2.9955 69.137  2.9038 2.490059       4.171953  
1 1 1 7   -16 10 o 3.7310  1.5108 0.0557  0.1755  0.0557  0.1755  ?       ?       3.7310  1.5108 ?       ?      ?              ?         
1 1 1 7   -16 11 o 89.681  2.6627 81.201  4.7758  81.756  6.7823  80.655  6.7259  89.984  3.7686 89.377  3.7627 0.6069565      5.325433  
1 1 1 7   -16 12 o 42.180  1.2755 17.844  1.0757  18.009  1.5096  17.675  1.5333  42.379  1.7811 41.981  1.8262 0.3978271      2.550920  
1 1 1 7   -16 13 o 24.956  0.9293 6.1367  0.4326  5.9636  0.5211  6.5204  0.7760  24.406  1.0676 25.505  1.5214 -1.098751      1.858601  
1 1 1 7   -16 14 o 42.888  1.8019 18.181  1.5219  20.557  2.4204  16.628  1.9573  45.142  2.6808 40.633  2.4084 4.508419       3.603802  
1 1 1 7   -16 15 o 11.566  0.6111 1.3449  0.1405  1.2812  0.2074  1.3990  0.1910  11.311  0.9169 11.821  0.8081 -0.5103884     1.222172  
1 1 1 7   -16 16 o 10.565  0.5986 0.9217  0.1118  1.5886  0.2365  0.7299  0.1268  12.592  0.9389 8.5386  0.7427 4.053809       1.197147  
1 1 1 7   -16 17 o 8.8414  0.5673 0.7657  0.0989  0.8867  0.1568  0.6859  0.1274  9.4074  0.8336 8.2754  0.7697 1.131949       1.134598  
1 1 1 7   -16 18 o 16.906  0.8987 0.0000  0.0000  ?       ?       2.8659  0.3039  ?       ?      16.906  0.8987 ?              ?         
1 1 1 7   -16 19 o 30.902  0.9663 9.6049  0.5965  10.258  0.8652  9.0131  0.8235  31.903  1.3560 29.901  1.3770 2.002569       1.932592  
1 1 1 7   -16 20 o 16.908  0.8406 2.8690  0.2843  2.8690  0.2843  ?       ?       16.908  0.8406 ?       ?      ?              ?         
1 1 1 7   -16 21 o 11.762  0.8616 1.3901  0.2027  1.3901  0.2027  ?       ?       11.762  0.8616 ?       ?      ?              ?         
1 1 1 7   -16 22 o 19.322  0.9415 3.7597  0.3638  3.7597  0.3638  ?       ?       19.322  0.9415 ?       ?      ?              ?         
1 1 1 7   -16 23 o 12.915  1.1819 0.0000  0.0000  ?       ?       1.6898  0.3053  ?       ?      12.915  1.1819 ?              ?         
1 1 1 7   -16 24 o 13.887  0.9727 1.9501  0.2702  1.9501  0.2702  ?       ?       13.887  0.9727 ?       ?      ?              ?         
1 1 1 7   -16 25 o 9.0558  1.6737 0.0000  0.0000  ?       ?       0.8802  0.2917  ?       ?      9.0558  1.6737 ?              ?         
1 1 1 7   -16 28 o 3.1472  1.5426 0.0000  0.0000  ?       ?       -0.5817 0.3294  ?       ?      3.1472  1.5426 ?              ?         
1 1 1 7   -16 29 o 4.5452  1.2764 -0.0888 0.1679  -0.2632 0.1916  0.4892  0.3487  2.5938  1.2492 6.4966  2.2264 -3.902786      2.552893  
1 1 1 7   -16 30 o 2.4952  1.2195 -0.3495 0.2022  -0.3495 0.2022  ?       ?       2.4952  1.2195 ?       ?      ?              ?         
1 1 1 7   -15 0  o 52.595  1.5936 26.527  1.6214  32.423  2.7491  23.383  2.0077  56.875  2.4168 48.315  2.0777 8.560410       3.187134  
1 1 1 7   -15 2  o 60.345  2.5519 0.0000  0.0000  ?       ?       36.506  3.0798  ?       ?      60.345  2.5519 ?              ?         
1 1 1 7   -15 3  o 91.949  2.7212 84.970  5.0012  86.805  7.2248  83.282  6.9300  92.895  3.8887 91.002  3.8076 1.893379       5.442393  
1 1 1 7   -15 4  o 22.073  1.0276 4.7439  0.4146  5.2021  0.7772  4.5615  0.4902  22.795  1.7047 21.352  1.1480 1.442842       2.055211  
1 1 1 7   -15 5  o 86.216  2.5526 74.611  4.3957  77.146  6.4191  72.372  6.0318  87.585  3.6645 84.846  3.5546 2.739159       5.105237  
1 1 1 7   -15 6  o 46.144  1.3943 21.170  1.2808  22.985  1.9287  19.738  1.7131  47.899  2.0133 44.390  1.9296 3.509003       2.788624  
1 1 1 7   -15 7  o 106.596 4.4651 114.723 9.5191  114.723 9.5191  ?       ?       106.596 4.4651 ?       ?      ?              ?         
1 1 1 7   -15 8  o 58.540  2.4535 33.867  2.8313  38.048  4.4833  31.094  3.6515  61.472  3.6466 55.607  3.2833 5.865379       4.906921  
1 1 1 7   -15 9  o 32.150  1.3674 9.6400  0.8295  12.562  1.5055  8.3664  0.9940  35.399  2.1264 28.901  1.7196 6.497398       2.734711  
1 1 1 7   -15 10 o 62.602  2.6217 39.345  3.2721  37.572  4.4212  41.493  4.8657  61.060  3.6203 64.143  3.7929 -3.083023      5.243342  
1 1 1 7   -15 11 o 86.711  2.5821 75.738  4.4766  77.307  6.4244  74.258  6.2414  87.580  3.6677 85.842  3.6354 1.738365       5.164164  
1 1 1 7   -15 12 o 34.011  1.0489 11.572  0.7130  12.164  1.0251  11.017  0.9924  34.853  1.4705 33.169  1.4960 1.684597       2.097712  
1 1 1 7   -15 13 o 61.886  1.8402 38.389  2.2724  40.318  3.3558  36.756  3.0881  63.310  2.6503 60.461  2.5538 2.848564       3.680475  
1 1 1 7   -15 14 o 33.364  1.0295 11.163  0.6864  11.389  0.9583  10.925  0.9837  33.713  1.4213 33.016  1.4897 0.6969910      2.058955  
1 1 1 7   -15 15 o 21.025  0.9362 4.4252  0.3936  4.4252  0.3936  ?       ?       21.025  0.9362 ?       ?      ?              ?         
1 1 1 7   -15 16 o 6.4348  0.8405 0.4146  0.1082  0.4146  0.1082  ?       ?       6.4348  0.8405 ?       ?      ?              ?         
1 1 1 7   -15 17 o 53.499  1.6208 28.955  1.7336  28.905  2.4178  29.009  2.4870  53.460  2.2613 53.539  2.3226 -0.7947159E-01 3.241642  
1 1 1 7   -15 18 o 21.233  0.7109 4.4871  0.3006  5.0847  0.4465  3.9915  0.4066  22.517  0.9915 19.949  1.0191 2.568485       1.421808  
1 1 1 7   -15 20 o 14.417  0.6375 2.0829  0.1786  2.0717  0.2268  2.1012  0.2897  14.372  0.7891 14.461  1.0015 -0.8899403E-01 1.275066  
1 1 1 7   -15 21 o 17.736  0.7041 3.1905  0.2464  3.3518  0.3281  2.9818  0.3732  18.264  0.8982 17.207  1.0845 1.056536       1.408162  
1 1 1 7   -15 22 o 23.111  1.0602 5.3821  0.4901  5.3821  0.4901  ?       ?       23.111  1.0602 ?       ?      ?              ?         
1 1 1 7   -15 23 o 16.709  0.7225 2.5818  0.2276  2.1689  0.2719  3.5473  0.4158  14.677  0.9263 18.742  1.1092 -4.065240      1.445075  
1 1 1 7   -15 24 o 10.557  1.3484 0.0000  0.0000  ?       ?       1.1352  0.2847  ?       ?      10.557  1.3484 ?              ?         
1 1 1 7   -15 25 o 13.529  1.1934 0.0000  0.0000  ?       ?       1.8677  0.3229  ?       ?      13.529  1.1934 ?              ?         
1 1 1 7   -15 26 o 5.9840  1.0268 0.4224  0.1648  0.7167  0.1969  -0.2649 0.3009  8.3715  1.1763 3.5965  1.6833 4.774932       2.053585  
1 1 1 7   -15 27 o 9.3791  1.4576 1.2609  0.2315  1.4361  0.2561  0.4779  0.5414  11.808  1.0843 6.9499  2.7061 4.858360       2.915215  
1 1 1 7   -15 28 o 17.265  1.9051 0.0000  0.0000  ?       ?       3.2699  0.6579  ?       ?      17.265  1.9051 ?              ?         
1 1 1 7   -15 29 o 6.9533  1.4130 0.5313  0.1897  0.5313  0.1897  ?       ?       6.9533  1.4130 ?       ?      ?              ?         
1 1 1 7   -14 0  f 75.726  2.2478 56.722  3.3677  62.914  5.2477  52.387  4.3911  79.179  3.3138 72.272  3.0379 6.907082       4.495594  
1 1 1 7   -14 1  o 74.342  2.2068 55.357  3.2774  57.029  4.7738  53.866  4.5076  75.399  3.1657 73.285  3.0754 2.113976       4.413592  
1 1 1 7   -14 2  o 88.184  2.6077 78.094  4.5990  78.424  6.5258  77.769  6.4825  88.369  3.6923 88.000  3.6832 0.3687363      5.215305  
1 1 1 7   -14 3  o 86.111  3.0957 75.490  5.1306  78.058  6.4953  71.231  8.3664  88.158  3.6839 84.064  4.9762 4.093941       6.191435  
1 1 1 7   -14 4  o 101.647 4.2738 104.585 8.6875  105.447 12.392  103.753 12.182  102.053 6.0714 101.242 6.0165 0.8119583      8.547568  
1 1 1 7   -14 5  o 55.245  2.3221 29.260  2.4723  35.797  4.2356  25.882  3.0448  59.697  3.5476 50.793  2.9973 8.904274       4.644240  
1 1 1 7   -14 6  o 96.639  2.8614 93.676  5.5179  98.003  8.1417  90.001  7.5041  98.685  4.1251 94.593  3.9665 4.092247       5.722762  
1 1 1 7   -14 7  o 92.369  3.3016 87.521  5.9803  96.011  7.9773  76.628  9.0360  97.663  4.0841 87.075  5.1886 10.58850       6.603183  
1 1 1 7   -14 8  f 15.118  0.8696 2.2864  0.2630  2.2864  0.2630  ?       ?       15.118  0.8696 ?       ?      ?              ?         
1 1 1 7   -14 9  o 38.522  1.6264 14.858  1.2530  14.858  1.2530  ?       ?       38.522  1.6264 ?       ?      ?              ?         
1 1 1 7   -14 10 o 91.888  2.7255 84.958  5.0029  87.895  7.2933  82.349  6.8755  93.376  3.9054 90.401  3.8028 2.975159       5.450977  
1 1 1 7   -14 11 o 70.648  2.0931 50.113  2.9554  51.483  4.2777  48.861  4.0880  71.568  2.9885 69.728  2.9314 1.839851       4.186189  
1 1 1 7   -14 12 o 31.891  0.9854 9.9801  0.6211  11.527  0.9741  8.9204  0.8063  33.930  1.4354 29.851  1.3505 4.079363       1.970857  
1 1 1 7   -14 13 o 63.626  2.6596 40.665  3.3844  40.665  3.3844  ?       ?       63.626  2.6596 ?       ?      ?              ?         
1 1 1 7   -14 14 o 37.819  1.1517 14.340  0.8708  14.631  1.2259  14.043  1.2373  38.208  1.6042 37.429  1.6528 0.7787704      2.303303  
1 1 1 7   -14 15 o 60.114  2.5138 36.378  3.0223  36.378  3.0223  ?       ?       60.114  2.5138 ?       ?      ?              ?         
1 1 1 7   -14 16 f 22.089  0.7185 4.8868  0.3157  4.8926  0.4248  4.8796  0.4717  22.105  0.9608 22.072  1.0685 0.3271484E-01  1.436998  
1 1 1 7   -14 17 o 19.438  1.0306 0.0000  0.0000  ?       ?       3.7860  0.4007  ?       ?      19.438  1.0306 ?              ?         
1 1 1 7   -14 18 o 17.144  0.9410 0.0000  0.0000  ?       ?       2.9457  0.3227  ?       ?      17.144  0.9410 ?              ?         
1 1 1 7   -14 19 o 6.1213  1.4696 0.0000  0.0000  ?       ?       0.3924  0.1779  ?       ?      6.1213  1.4696 ?              ?         
1 1 1 7   -14 20 o 14.721  0.8029 2.1730  0.2364  2.1730  0.2364  ?       ?       14.721  0.8029 ?       ?      ?              ?         
1 1 1 7   -14 21 o 13.868  0.6631 1.8385  0.1757  1.6408  0.2141  2.2466  0.3076  12.787  0.8370 14.949  1.0287 -2.162013      1.326223  
1 1 1 7   -14 22 o 21.512  0.7855 4.6260  0.3332  4.4434  0.4323  4.8932  0.5228  21.006  1.0290 22.019  1.1872 -1.012417      1.571090  
1 1 1 7   -14 23 o 11.001  0.8118 1.2203  0.1771  1.2037  0.2347  1.2423  0.2697  10.921  1.0745 11.080  1.2172 -0.1592007     1.623588  
1 1 1 7   -14 24 o 14.886  1.3596 2.5430  0.3466  3.6814  0.4762  1.2594  0.5056  19.043  1.2502 10.728  2.4147 8.314427       2.719208  
1 1 1 7   -14 25 o 8.4301  1.2272 1.1355  0.2075  1.4321  0.2288  -0.2403 0.4928  11.896  0.9616 4.9638  2.2583 6.932644       2.454491  
1 1 1 7   -14 27 o 7.5486  1.1606 0.7307  0.1575  0.8579  0.1826  0.3615  0.3111  9.1573  0.9968 5.9398  2.0963 3.217426       2.321228  
1 1 1 7   -14 28 o 6.7507  1.8025 0.4706  0.3177  0.5222  0.5607  0.4462  0.3856  7.0613  2.7529 6.4400  2.3277 0.6213479      3.605081  
1 1 1 7   -14 29 o 3.1379  1.5107 0.0000  0.0000  ?       ?       -0.3632 0.2796  ?       ?      3.1379  1.5107 ?              ?         
1 1 1 7   -13 0  o 66.262  2.7727 43.863  3.6601  46.285  5.4740  41.904  4.9222  67.902  4.0308 64.622  3.8085 3.279869       5.545459  
1 1 1 7   -13 1  o 116.625 4.8977 137.557 11.424  137.315 16.144  137.799 16.168  116.523 6.9273 116.728 6.9255 -0.2055511     9.795405  
1 1 1 7   -13 2  o 174.960 5.2053 309.802 18.203  316.739 26.310  303.431 25.211  176.813 7.4401 173.106 7.2820 3.707016       10.41067  
1 1 1 7   -13 3  o 61.454  1.8261 37.567  2.2330  40.319  3.3703  35.415  2.9811  63.443  2.6562 59.465  2.5066 3.978260       3.652199  
1 1 1 7   -13 4  o 71.873  2.1363 51.730  3.0688  50.548  4.2484  53.019  4.4377  71.017  2.9911 72.729  3.0508 -1.711990      4.272523  
1 1 1 7   -13 5  o 37.794  1.1606 14.094  0.8695  15.806  1.3430  12.858  1.1409  39.742  1.6896 35.845  1.5915 3.896801       2.321113  
1 1 1 7   -13 6  o 89.279  2.6568 78.631  4.6734  88.106  7.4128  72.381  6.0206  93.642  3.9581 84.915  3.5451 8.727165       5.313533  
1 1 1 7   -13 7  o 62.385  1.8482 38.534  2.2845  42.421  3.5345  35.744  2.9940  65.049  2.7168 59.722  2.5066 5.327255       3.696470  
1 1 1 7   -13 8  o 117.982 3.4992 140.328 8.2507  143.913 11.952  137.064 11.404  119.408 5.0045 116.556 4.8921 2.851936       6.998445  
1 1 1 7   -13 9  o 46.315  1.3812 21.474  1.2791  21.945  1.8342  21.029  1.7846  46.808  1.9593 45.822  1.9473 0.9866295      2.762401  
1 1 1 7   -13 10 o 79.278  2.3443 63.048  3.7113  65.441  5.4346  60.956  5.0804  80.679  3.3681 77.878  3.2618 2.800758       4.688605  
1 1 1 7   -13 11 o 96.304  2.8614 93.482  5.5090  95.562  7.9344  91.547  7.6548  97.332  4.0759 95.277  4.0171 2.055191       5.722831  
1 1 1 7   -13 12 o 28.832  0.9168 8.2855  0.5274  9.1323  0.7726  7.5469  0.7216  30.205  1.2789 27.458  1.3140 2.747492       1.833638  
1 1 1 7   -13 13 o 72.678  2.1523 53.058  3.1264  54.394  4.5235  51.837  4.3259  73.549  3.0752 71.808  3.0121 1.741524       4.304579  
1 1 1 7   -13 14 o 28.707  0.9118 8.2635  0.5225  8.5025  0.7228  8.0019  0.7561  29.144  1.2401 28.270  1.3372 0.8734055      1.823692  
1 1 1 7   -13 15 o 51.746  2.1666 26.893  2.2422  26.893  2.2422  ?       ?       51.746  2.1666 ?       ?      ?              ?         
1 1 1 7   -13 16 o 29.650  0.9229 8.8067  0.5471  9.0995  0.7792  8.5221  0.7684  30.137  1.2928 29.164  1.3173 0.9729080      1.845731  
1 1 1 7   -13 17 o 42.540  1.7862 18.192  1.5197  18.192  1.5197  ?       ?       42.540  1.7862 ?       ?      ?              ?         
1 1 1 7   -13 18 o 37.265  1.3876 13.764  0.9622  14.651  1.7338  13.369  1.1567  38.066  2.2774 36.465  1.5860 1.600796       2.775210  
1 1 1 7   -13 19 o 5.7049  1.5724 0.0566  0.1586  0.0089  0.1656  0.5916  0.5547  3.3805  1.4269 8.0293  2.8025 -4.648787      3.144824  
1 1 1 7   -13 20 o 36.470  1.6071 13.534  1.1712  14.296  1.6934  12.836  1.6216  37.456  2.2606 35.484  2.2850 1.971661       3.214280  
1 1 1 7   -13 21 o 21.012  1.0364 4.7854  0.3995  5.5336  0.5024  3.4982  0.6590  23.459  1.0708 18.564  1.7749 4.895308       2.072898  
1 1 1 7   -13 22 o 9.8979  0.9235 0.9850  0.1828  0.9850  0.1828  ?       ?       9.8979  0.9235 ?       ?      ?              ?         
1 1 1 7   -13 23 o 15.636  0.7108 2.3813  0.2131  2.1940  0.2618  2.7490  0.3669  14.769  0.8864 16.504  1.1114 -1.735264      1.421596  
1 1 1 7   -13 24 o 14.232  0.9054 2.0405  0.2577  2.0405  0.2577  ?       ?       14.232  0.9054 ?       ?      ?              ?         
1 1 1 7   -13 25 o 21.735  0.8045 4.7927  0.3496  4.9330  0.5027  4.6612  0.4865  22.042  1.1403 21.428  1.1352 0.6144028      1.609035  
1 1 1 7   -13 26 o 8.5588  1.4328 0.8417  0.3137  -0.1468 0.4969  1.4966  0.4044  5.1537  2.3139 11.964  1.6902 -6.810296      2.865535  
1 1 1 7   -13 27 o 10.625  1.4176 0.7306  0.2530  2.5325  0.6197  0.3700  0.2772  15.304  2.0246 5.9454  1.9849 9.358570       2.835284  
1 1 1 7   -13 28 o 5.2711  1.7997 0.0000  0.0000  ?       ?       0.2920  0.2279  ?       ?      5.2711  1.7997 ?              ?         
1 1 1 7   -12 0  o 164.907 4.8848 274.058 16.098  280.764 23.336  267.971 22.234  166.811 6.9949 163.002 6.8203 3.808685       9.769564  
1 1 1 7   -12 1  o 231.376 6.9127 543.552 31.938  563.514 46.779  526.120 43.712  235.280 9.9411 227.472 9.6082 7.808151       13.82545  
1 1 1 7   -12 2  o 143.359 4.2392 206.200 12.123  216.058 17.941  197.917 16.446  146.481 6.1238 140.237 5.8637 6.244110       8.478460  
1 1 1 7   -12 3  o 133.531 3.9468 179.212 10.532  183.498 15.259  175.313 14.556  135.044 5.6497 132.017 5.5128 3.026733       7.893682  
1 1 1 7   -12 4  o 97.886  2.8871 95.612  5.6274  101.693 8.4488  90.762  7.5446  100.659 4.1967 95.114  3.9661 5.545219       5.774292  
1 1 1 7   -12 5  o 228.156 6.8303 530.195 31.108  551.359 45.721  511.953 42.448  232.297 9.8410 224.016 9.4744 8.280685       13.66052  
1 1 1 7   -12 6  o 43.811  1.8975 19.211  1.6626  19.211  1.6626  ?       ?       43.811  1.8975 ?       ?      ?              ?         
1 1 1 7   -12 7  o 43.694  1.8416 19.109  1.6094  19.109  1.6094  ?       ?       43.694  1.8416 ?       ?      ?              ?         
1 1 1 7   -12 8  o 130.058 3.8554 169.915 9.9896  180.094 14.940  161.685 13.434  133.531 5.5944 126.585 5.3064 6.945396       7.710703  
1 1 1 7   -12 9  o 69.967  2.0717 48.890  2.8897  51.729  4.3003  46.553  3.9019  71.806  2.9944 68.128  2.8637 3.677711       4.143327  
1 1 1 7   -12 10 o 52.871  1.5698 27.870  1.6542  29.647  2.4671  26.418  2.2297  54.392  2.2679 51.349  2.1711 3.043354       3.139629  
1 1 1 7   -12 11 o 80.430  2.3765 65.028  3.8224  65.760  5.4584  64.323  5.3545  80.873  3.3747 79.988  3.3471 0.8850555      4.753031  
1 1 1 7   -12 12 o 60.760  1.8102 36.620  2.1812  40.268  3.3596  33.961  2.8678  63.339  2.6521 58.182  2.4645 5.156269       3.620418  
1 1 1 7   -12 13 o 44.176  1.6210 19.270  1.3292  20.396  2.4042  18.774  1.5951  45.066  2.6674 43.285  1.8426 1.781132       3.241954  
1 1 1 7   -12 14 o 61.769  2.6099 37.498  3.1644  43.413  5.1037  33.804  4.0331  65.600  3.8900 57.937  3.4806 7.662754       5.219839  
1 1 1 7   -12 15 o 66.136  2.7984 44.103  3.6908  46.624  5.4797  42.009  4.9932  67.842  4.0386 64.430  3.8749 3.412079       5.596859  
1 1 1 7   -12 16 o 61.579  2.2457 38.747  2.6440  39.882  3.3156  36.765  4.3816  62.929  2.6344 60.228  3.6375 2.700871       4.491310  
1 1 1 7   -12 17 o 35.625  1.4981 12.730  1.0674  12.730  1.0674  ?       ?       35.625  1.4981 ?       ?      ?              ?         
1 1 1 7   -12 18 o 16.612  0.8067 2.7629  0.2680  2.7629  0.2680  ?       ?       16.612  0.8067 ?       ?      ?              ?         
1 1 1 7   -12 19 o 27.002  0.8579 7.3219  0.4626  7.3666  0.6375  7.2721  0.6722  27.092  1.1766 26.912  1.2488 0.1804314      1.715775  
1 1 1 7   -12 20 o 32.487  2.0128 10.698  1.3078  10.698  1.3078  ?       ?       32.487  2.0128 ?       ?      ?              ?         
1 1 1 7   -12 21 f 20.276  0.7170 4.1283  0.2894  4.1095  0.3906  4.1513  0.4310  20.229  0.9655 20.323  1.0604 -0.9366226E-01 1.434092  
1 1 1 7   -12 22 o 6.9245  1.1252 0.5449  0.1384  0.5999  0.1588  0.3716  0.2819  7.7217  1.0283 6.1274  2.0016 1.594335       2.250332  
1 1 1 7   -12 23 o 16.355  1.1315 2.7679  0.3626  2.4284  0.5492  3.0303  0.4828  15.417  1.7811 17.293  1.3959 -1.875847      2.262921  
1 1 1 7   -12 24 o 5.4597  1.9407 0.0000  0.0000  ?       ?       0.2688  0.2671  ?       ?      5.4597  1.9407 ?              ?         
1 1 1 7   -12 26 o 9.3117  1.2411 1.3744  0.2454  -0.2354 0.4950  1.8989  0.2826  4.9548  2.2567 13.669  1.0337 -8.713825      2.482147  
1 1 1 7   -11 0  o 175.084 5.1847 308.568 18.147  313.631 26.140  303.858 25.212  176.457 7.4070 173.711 7.2568 2.746033       10.36942  
1 1 1 7   -11 1  o 184.412 5.4552 341.022 20.040  361.483 29.992  324.518 26.937  189.345 7.9199 179.478 7.5041 9.866943       10.91041  
1 1 1 7   -11 2  o 277.950 8.3111 786.649 46.185  799.340 66.390  774.748 64.291  280.079 11.852 275.822 11.654 4.257111       16.62217  
1 1 1 7   -11 3  o 152.870 4.5156 234.910 13.799  239.451 19.893  230.699 19.158  154.284 6.4469 151.455 6.3245 2.828934       9.031164  
1 1 1 7   -11 4  o 70.979  2.1270 48.879  2.9471  57.625  4.8488  43.756  3.7113  75.850  3.1963 66.107  2.8070 9.742851       4.253928  
1 1 1 7   -11 5  o 163.943 4.8505 270.349 15.873  281.269 23.338  260.948 21.654  166.991 6.9878 160.896 6.7291 6.095154       9.701023  
1 1 1 7   -11 6  o 171.000 5.0704 295.007 17.319  304.321 25.269  286.756 23.783  173.514 7.2816 168.486 7.0578 5.027496       10.14071  
1 1 1 7   -11 7  o 121.392 3.5859 148.016 8.6961  152.532 12.669  143.993 11.958  123.129 5.1447 119.654 4.9968 3.475868       7.171885  
1 1 1 7   -11 8  f 90.139  3.2840 80.480  5.4649  84.874  9.9719  78.593  6.5334  91.779  5.4325 88.498  3.6913 3.281448       6.567944  
1 1 1 7   -11 9  f 94.611  3.9698 90.142  7.4950  94.152  11.053  86.729  10.198  96.534  5.7249 92.687  5.5012 3.846886       7.939586  
1 1 1 7   -11 10 o 27.931  1.1649 8.0207  0.5935  8.3527  0.7147  7.2837  1.0650  28.893  1.2369 26.969  1.9744 1.923954       2.329849  
1 1 1 7   -11 11 o 22.806  0.7371 5.1705  0.3335  4.9589  0.4406  5.4543  0.5102  22.264  0.9895 23.349  1.0926 -1.084715      1.474133  
1 1 1 7   -11 12 o 64.145  1.8969 41.178  2.4285  43.019  3.5756  39.602  3.3087  65.468  2.7309 62.822  2.6334 2.645882       3.793753  
1 1 1 7   -11 13 f 24.758  0.7941 6.0535  0.3906  6.9589  0.5933  5.3608  0.5190  26.371  1.1249 23.145  1.1211 3.225210       1.588171  
1 1 1 7   -11 14 o 37.220  1.1301 13.876  0.8410  14.270  1.1917  13.485  1.1871  37.747  1.5785 36.693  1.6176 1.053673       2.260200  
1 1 1 7   -11 15 o 31.362  1.3364 9.8473  0.8382  9.8473  0.8382  ?       ?       31.362  1.3364 ?       ?      ?              ?         
1 1 1 7   -11 16 o 45.171  1.3557 20.468  1.2239  20.312  1.6971  20.637  1.7668  44.995  1.8859 45.348  1.9481 -0.3532257     2.711392  
1 1 1 7   -11 17 o 32.542  1.3732 10.613  0.8937  10.613  0.8937  ?       ?       32.542  1.3732 ?       ?      ?              ?         
1 1 1 7   -11 18 o 22.976  0.8930 5.1101  0.3705  4.8834  0.4339  5.7209  0.7121  22.080  0.9825 23.872  1.4914 -1.792400      1.785968  
1 1 1 7   -11 19 o 19.493  0.9691 3.6776  0.3672  4.4059  0.6129  3.2699  0.4586  20.937  1.4637 18.048  1.2704 2.888594       1.938155  
1 1 1 7   -11 20 o 3.0192  1.4105 0.0000  0.0000  ?       ?       -0.2022 0.2100  ?       ?      3.0192  1.4105 ?              ?         
1 1 1 7   -11 21 o 16.721  0.8922 2.8054  0.2984  2.8054  0.2984  ?       ?       16.721  0.8922 ?       ?      ?              ?         
1 1 1 7   -11 22 o 25.027  0.8262 6.2982  0.4122  6.1984  0.5583  6.4176  0.6110  24.816  1.1250 25.238  1.2105 -0.4220695     1.652499  
1 1 1 7   -11 24 o 10.692  0.7551 1.1484  0.1615  1.1484  0.1615  ?       ?       10.692  0.7551 ?       ?      ?              ?         
1 1 1 7   -10 0  o 130.613 3.8494 171.013 10.050  174.550 14.504  167.747 13.939  131.907 5.4977 129.319 5.3894 2.588165       7.698728  
1 1 1 7   -10 1  o 263.171 7.8229 700.970 41.146  717.349 59.553  686.009 56.915  266.071 11.191 260.272 10.934 5.799530       15.64572  
1 1 1 7   -10 2  o 108.878 3.2090 118.730 6.9841  121.151 10.078  116.493 9.6873  109.943 4.5834 107.813 4.4926 2.129387       6.418024  
1 1 1 7   -10 3  o 161.443 4.7980 258.208 15.308  286.116 23.968  238.982 19.894  168.662 7.1053 154.223 6.4498 14.43912       9.596087  
1 1 1 7   -10 4  o 144.141 4.2508 208.063 12.225  217.447 18.052  200.113 16.615  147.121 6.1352 141.161 5.8851 5.959854       8.501505  
1 1 1 7   -10 5  o 218.966 9.3043 490.273 40.709  503.595 59.121  478.262 56.136  221.723 13.332 216.208 12.982 5.515381       18.60858  
1 1 1 7   -10 6  o 135.339 5.6768 183.098 15.237  199.921 23.445  170.796 20.049  140.609 8.3370 130.069 7.7069 10.54039       11.35351  
1 1 1 7   -10 7  o 78.876  2.3292 62.248  3.6698  64.205  5.3532  60.512  5.0407  80.041  3.3440 77.710  3.2433 2.330757       4.658439  
1 1 1 7   -10 8  o 94.721  2.7971 90.036  5.2986  90.510  7.5420  89.575  7.4457  94.966  3.9709 94.477  3.9405 0.4892426      5.594264  
1 1 1 7   -10 9  o 145.631 4.3151 213.428 12.535  223.660 18.560  204.847 16.997  148.798 6.2366 142.464 5.9654 6.334473       8.630263  
1 1 1 7   -10 10 o 18.198  0.8413 3.3126  0.3062  3.3126  0.3062  ?       ?       18.198  0.8413 ?       ?      ?              ?         
1 1 1 7   -10 11 o 118.546 3.5131 141.848 8.3293  141.475 11.749  142.225 11.810  118.390 4.9619 118.701 4.9747 -0.3103714     7.026273  
1 1 1 7   -10 12 o 132.512 3.9456 177.960 10.451  181.767 15.080  174.440 14.498  133.857 5.6328 131.166 5.5266 2.690826       7.891270  
1 1 1 7   -10 13 o 89.497  2.6469 79.974  4.7049  86.581  7.1806  75.004  6.2281  92.684  3.8737 86.310  3.6080 6.373863       5.293736  
1 1 1 7   -10 14 o 96.205  4.0720 94.253  7.8268  96.976  11.384  91.812  10.779  97.495  5.8381 94.915  5.6781 2.580132       8.143964  
1 1 1 7   -10 15 o 62.785  2.6268 39.734  3.2980  40.121  4.7140  39.363  4.6156  63.082  3.7365 62.489  3.6932 0.5931473      5.253618  
1 1 1 7   -10 16 o 80.371  2.3935 65.088  3.8416  67.665  5.6224  62.831  5.2613  81.849  3.4346 78.894  3.3344 2.955475       4.786955  
1 1 1 7   -10 17 o 35.567  1.0784 12.655  0.7662  13.295  1.1158  12.084  1.0540  36.416  1.5321 34.718  1.5180 1.697884       2.156739  
1 1 1 7   -10 18 o 45.417  1.3623 20.723  1.2365  21.431  1.7926  20.080  1.7078  46.154  1.9419 44.680  1.9111 1.473843       2.724625  
1 1 1 7   -10 19 o 12.004  0.8148 1.4432  0.1956  1.4432  0.1956  ?       ?       12.004  0.8148 ?       ?      ?              ?         
1 1 1 7   -10 21 o 13.900  1.0019 0.0000  0.0000  ?       ?       1.9396  0.2785  ?       ?      13.900  1.0019 ?              ?         
1 1 1 7   -9  0  o 220.859 6.5272 490.415 28.799  505.396 41.956  477.070 39.601  224.022 9.3643 217.697 9.0955 6.325333       13.05446  
1 1 1 7   -9  1  o 148.144 4.3646 219.496 12.902  229.455 19.039  211.038 17.546  151.234 6.2945 145.055 6.0479 6.178223       8.729177  
1 1 1 7   -9  2  o 270.600 11.477 746.752 61.980  779.435 91.328  718.846 84.390  275.955 16.548 265.244 15.908 10.71136       22.95401  
1 1 1 7   -9  3  o 398.225 24.706 0.0000  0.0000  ?       ?       1676.50 196.775 ?       ?      398.225 24.706 ?              ?         
1 1 1 7   -9  4  o 203.516 6.0167 416.442 24.452  432.137 35.813  402.737 33.466  207.076 8.6472 199.957 8.3683 7.119278       12.03340  
1 1 1 7   -9  5  o 118.548 3.4956 140.594 8.2730  146.356 12.149  135.611 11.297  120.801 5.0285 116.294 4.8571 4.507339       6.991200  
1 1 1 7   -9  6  o 161.130 4.7650 260.221 15.311  273.162 22.723  249.462 20.720  164.763 6.8958 157.497 6.5778 7.265503       9.529923  
1 1 1 7   -9  7  o 81.594  2.4060 65.457  3.8689  73.840  6.1350  59.922  4.9852  85.843  3.5734 77.346  3.2227 8.497368       4.811918  
1 1 1 7   -9  8  o 142.016 4.1960 202.560 11.893  211.111 17.518  195.250 16.197  144.769 6.0504 139.263 5.8152 5.506012       8.391919  
1 1 1 7   -9  9  o 89.442  2.6388 79.201  4.6719  87.492  7.2620  73.347  6.1024  93.370  3.8888 85.514  3.5680 7.855850       5.277686  
1 1 1 7   -9  10 o 115.985 4.8780 135.845 11.282  142.720 16.749  130.134 15.264  118.625 7.0596 113.345 6.7336 5.279411       9.755983  
1 1 1 7   -9  11 o 113.373 4.7801 130.554 10.833  133.281 15.635  128.037 15.022  114.493 6.8282 112.254 6.6912 2.238319       9.560130  
1 1 1 7   -9  12 o 132.229 3.9407 176.306 10.384  186.330 15.494  168.132 13.992  135.583 5.7139 128.876 5.4284 6.706680       7.881390  
1 1 1 7   -9  13 o 36.418  1.0881 13.227  0.7907  14.023  1.1687  12.555  1.0737  37.424  1.5614 35.413  1.5160 2.011574       2.176281  
1 1 1 7   -9  14 o 77.024  2.2824 59.677  3.5160  59.506  4.9564  59.850  4.9884  76.914  3.2220 77.134  3.2336 -0.2203064     4.564821  
1 1 1 7   -9  15 o 79.965  2.3655 64.038  3.7680  60.977  5.0640  67.834  5.6400  77.849  3.2525 82.081  3.4356 -4.231903      4.730982  
1 1 1 7   -9  16 o 80.656  2.3919 65.626  3.8581  65.133  5.4128  66.135  5.5006  80.351  3.3682 80.961  3.3971 -0.6097717     4.783839  
1 1 1 7   -9  17 o 10.725  0.6309 1.0547  0.1244  0.9253  0.1458  1.4019  0.2387  9.6163  0.7581 11.834  1.0088 -2.217583      1.261854  
1 1 1 7   -9  18 o 35.962  1.0868 12.743  0.7716  14.430  1.2151  11.603  0.9989  37.915  1.6024 34.009  1.4686 3.906563       2.173538  
1 1 1 7   -9  19 o 14.543  0.5892 2.1306  0.1702  2.2641  0.2326  1.9768  0.2497  15.038  0.7735 14.048  0.8889 0.9893932      1.178319  
1 1 1 7   -8  0  o 196.256 8.2142 388.101 32.219  397.422 46.640  379.592 44.559  198.489 11.749 194.023 11.483 4.465942       16.42838  
1 1 1 7   -8  1  o 186.558 7.8132 342.327 28.596  393.711 46.180  310.370 36.418  197.552 11.688 175.565 10.372 21.98756       15.62646  
1 1 1 7   -8  2  o 186.988 5.5103 349.182 20.519  370.956 30.782  331.769 27.526  192.184 8.0084 181.791 7.5709 10.39218       11.02055  
1 1 1 7   -8  3  o 49.002  2.0627 0.0000  0.0000  ?       ?       24.019  2.0215  ?       ?      49.002  2.0627 ?              ?         
1 1 1 7   -8  4  o 273.135 8.1031 754.052 44.250  766.273 63.587  742.576 61.616  275.256 11.550 271.014 11.368 4.241913       16.20611  
1 1 1 7   -8  5  f 239.923 7.1095 578.726 33.986  611.667 50.784  552.006 45.737  246.013 10.321 233.833 9.7799 12.17970       14.21897  
1 1 1 7   -8  6  o 196.687 8.2580 389.897 32.485  389.897 32.485  ?       ?       196.687 8.2580 ?       ?      ?              ?         
1 1 1 7   -8  7  o 190.164 8.0198 366.534 30.409  385.240 45.172  351.032 41.122  194.506 11.612 185.823 11.065 8.682816       16.03957  
1 1 1 7   -8  8  o 129.552 5.4295 169.524 14.067  170.877 20.057  168.215 19.734  130.055 7.7108 129.049 7.6459 1.006180       10.85893  
1 1 1 7   -8  9  o 33.836  1.0254 11.376  0.6899  10.773  0.9185  12.155  1.0451  32.816  1.3995 34.856  1.4991 -2.040398      2.050829  
1 1 1 7   -8  10 o 202.273 6.0454 416.676 24.451  422.690 35.046  410.973 34.129  203.671 8.6035 200.875 8.4952 2.795776       12.09087  
1 1 1 7   -8  11 o 123.541 3.6559 153.914 9.0293  156.714 12.998  151.304 12.552  124.617 5.2153 122.466 5.1247 2.150864       7.311763  
1 1 1 7   -8  12 o 41.048  1.2219 16.680  0.9948  18.300  1.5308  15.496  1.3088  42.751  1.7903 39.344  1.6633 3.407883       2.443719  
1 1 1 7   -8  13 o 64.228  1.9021 41.387  2.4430  41.989  3.4883  40.807  3.4226  64.686  2.6963 63.770  2.6835 0.9160233      3.804167  
1 1 1 7   -8  14 o 40.715  1.2182 16.559  0.9904  17.415  1.4509  15.812  1.3553  41.697  1.7399 39.733  1.7055 1.963989       2.436352  
1 1 1 7   -8  15 o 82.873  2.4512 69.127  4.0607  67.968  5.6378  70.378  5.8537  82.157  3.4311 83.589  3.5015 -1.431900      4.902330  
1 1 1 7   -8  16 o 8.8964  0.9821 0.0000  0.0000  ?       ?       0.7920  0.1747  ?       ?      8.8964  0.9821 ?              ?         
1 1 1 7   -8  17 o 85.857  5.1777 75.685  8.8908  75.685  8.8908  ?       ?       85.857  5.1777 ?       ?      ?              ?         
1 1 1 7   -7  0  o 244.379 7.2110 600.742 35.243  603.988 50.076  597.556 49.611  245.030 10.218 243.728 10.177 1.302429       14.42195  
1 1 1 7   -7  1  o 270.929 8.0124 738.511 43.373  759.665 63.061  719.519 59.749  274.579 11.483 267.278 11.177 7.300903       16.02485  
1 1 1 7   -7  2  o 239.026 7.0581 574.682 33.741  577.221 47.891  572.179 47.544  239.548 9.9962 238.503 9.9671 1.044556       14.11618  
1 1 1 7   -7  3  o 258.883 9.4739 668.286 45.321  702.791 82.453  653.348 54.252  263.070 15.671 254.696 10.650 8.373886       18.94786  
1 1 1 7   -7  4  o 74.741  2.2025 55.738  3.2850  58.228  4.8462  53.621  4.4681  76.280  3.1766 73.202  3.0519 3.077988       4.405083  
1 1 1 7   -7  5  f 75.596  3.1483 56.663  4.7225  52.909  6.2252  61.751  7.2482  72.682  4.2825 78.511  4.6160 -5.828957      6.296621  
1 1 1 7   -7  6  o 165.551 9.8076 276.808 32.473  276.808 32.473  ?       ?       165.551 9.8076 ?       ?      ?              ?         
1 1 1 7   -7  7  o 64.619  1.9130 41.791  2.4721  41.937  3.5170  41.649  3.4755  64.730  2.7167 64.507  2.6939 0.2223816      3.825903  
1 1 1 7   -7  8  o 122.527 3.6106 150.566 8.8406  154.468 12.821  147.029 12.206  124.033 5.1685 121.021 5.0430 3.011528       7.221202  
1 1 1 7   -7  9  o 121.438 3.5882 148.027 8.7045  152.268 12.686  144.253 11.966  123.070 5.1539 119.806 4.9938 3.263443       7.176414  
1 1 1 7   -7  10 o 76.221  2.2620 57.577  3.4153  62.912  5.2852  53.752  4.4751  79.210  3.3362 73.233  3.0554 5.977516       4.523901  
1 1 1 7   -7  11 o 113.499 3.3598 129.459 7.6150  134.422 11.149  125.119 10.426  115.521 4.8255 111.477 4.6763 4.044785       6.719619  
1 1 1 7   -7  12 o 133.391 3.9635 179.249 10.537  189.206 15.711  171.109 14.205  136.703 5.7464 130.078 5.4604 6.624420       7.926959  
1 1 1 7   -7  13 o 81.977  2.4215 67.114  3.9495  71.867  5.9639  63.402  5.2709  84.531  3.5276 79.423  3.3183 5.108170       4.843068  
1 1 1 7   -7  14 f 70.407  2.9533 49.904  4.1502  52.054  6.1082  48.060  5.6564  71.799  4.2536 69.014  4.0980 2.785263       5.906518  
1 1 1 7   -6  0  o 520.212 15.733 2785.86 163.667 2760.44 229.267 2812.28 233.717 517.869 22.136 522.555 22.363 -4.686340      31.46561  
1 1 1 7   -6  1  f 323.399 9.5819 1056.85 61.964  1044.92 86.642  1069.33 88.654  321.552 13.473 325.246 13.629 -3.694000      19.16377  
1 1 1 7   -6  2  f 264.334 7.8077 703.508 41.273  709.479 58.878  697.739 57.872  265.428 11.091 263.240 10.992 2.188873       15.61542  
1 1 1 7   -6  3  o 88.858  3.6995 78.582  6.5424  74.329  8.7456  83.986  9.8589  86.150  5.0758 91.567  5.3835 -5.417099      7.398995  
1 1 1 7   -6  4  o 371.067 15.877 1420.31 117.781 1445.76 169.506 1396.55 163.777 374.179 22.650 367.956 22.255 6.222565       31.75412  
1 1 1 7   -6  5  o 96.000  2.8237 91.571  5.3895  98.508  8.1750  86.237  7.1677  99.188  4.1210 92.812  3.8614 6.376144       5.647400  
1 1 1 7   -6  6  o 217.089 7.8810 478.271 32.385  481.458 39.915  472.131 55.402  218.564 9.1312 215.614 12.847 2.950058       15.76191  
1 1 1 7   -6  7  o 316.676 9.4916 1020.25 59.965  1068.11 88.652  979.889 81.416  323.363 13.708 309.989 13.132 13.37393       18.98314  
1 1 1 7   -6  8  o 144.572 4.2647 209.829 12.320  215.622 17.898  204.613 16.983  146.457 6.1103 142.688 5.9512 3.768524       8.529484  
1 1 1 7   -6  9  o 101.188 2.9838 102.064 6.0080  109.160 9.0621  96.498  8.0254  104.295 4.3445 98.080  4.0912 6.215286       5.967620  
1 1 1 7   -6  10 o 177.346 5.2816 318.566 18.730  322.728 26.786  314.583 26.201  178.469 7.5045 176.223 7.4341 2.245056       10.56326  
1 1 1 7   -6  11 o 29.161  1.2353 0.0000  0.0000  ?       ?       8.5072  0.7205  ?       ?      29.161  1.2353 ?              ?         
1 1 1 7   -6  12 f 53.099  1.8890 28.750  1.9595  30.972  2.5743  25.688  3.0214  55.598  2.3151 50.600  2.9856 4.997898       3.778039  
1 1 1 7   -5  0  o 423.360 12.690 1830.05 107.402 1866.00 154.758 1796.65 149.175 427.287 18.109 419.434 17.783 7.853729       25.38076  
1 1 1 7   -5  1  o 223.416 6.6017 498.567 29.347  533.862 44.294  470.950 39.181  230.380 9.6132 216.452 9.0507 13.92802       13.20340  
1 1 1 7   -5  2  f 53.784  2.2566 26.827  2.2851  35.361  4.1727  23.171  2.7310  59.444  3.5098 48.125  2.8374 11.31910       4.513243  
1 1 1 7   -5  3  o 468.367 14.051 2237.61 131.363 2159.11 179.131 2328.94 193.219 459.702 19.483 477.032 20.252 -17.33035      28.10257  
1 1 1 7   -5  4  o 146.259 4.3092 210.619 12.431  193.254 16.052  236.632 19.646  138.877 5.7793 153.641 6.3936 -14.76375      8.618460  
1 1 1 7   -5  5  o 87.876  2.5949 74.533  4.4337  66.395  5.5405  89.025  7.3933  81.450  3.4012 94.303  3.9200 -12.85271      5.189808  
1 1 1 7   -5  6  o 203.002 6.0249 409.216 24.211  452.475 37.627  378.650 31.628  211.982 8.8750 194.023 8.1507 17.95848       12.04981  
1 1 1 7   -5  7  o 153.154 4.5187 235.563 13.839  232.889 19.351  238.361 19.799  152.269 6.3541 154.040 6.4266 -1.770447      9.037475  
1 1 1 7   -5  8  o 158.374 4.6984 251.400 14.844  240.149 20.138  264.786 21.966  154.526 6.5161 162.222 6.7705 -7.696167      9.396774  
1 1 1 7   -5  9  o 110.407 3.2630 122.368 7.2052  122.792 10.189  121.944 10.191  110.600 4.6062 110.215 4.6231 0.3842926      6.526085  
1 1 1 7   -5  10 o 66.187  2.7584 43.498  3.6218  40.557  4.7697  47.504  5.5660  63.581  3.7509 68.792  4.0455 -5.211567      5.516836  
1 1 1 7   -4  0  o 98.548  2.9164 95.936  5.6905  106.283 8.8363  88.605  7.4381  103.022 4.2886 94.074  3.9533 8.947479       5.832726  
1 1 1 7   -4  1  f 110.395 4.5953 122.227 10.146  121.986 14.320  122.470 14.377  110.286 6.4924 110.504 6.5051 -0.2179718     9.190648  
1 1 1 7   -4  2  o 123.703 3.6398 153.274 9.0049  152.809 12.686  153.747 12.785  123.514 5.1353 123.892 5.1596 -0.3776550     7.279564  
1 1 1 7   -4  3  o 174.519 5.1354 305.360 17.918  300.686 24.946  310.341 25.753  173.144 7.2039 175.893 7.3207 -2.749023      10.27075  
1 1 1 7   -4  4  o 84.857  2.4955 71.689  4.2184  68.161  5.6684  76.068  6.3152  82.531  3.4341 87.183  3.6218 -4.651825      4.991044  
1 1 1 7   -4  5  o 206.585 6.1080 428.293 25.208  441.423 36.723  416.594 34.664  209.560 8.7619 203.611 8.5123 5.949417       12.21598  
1 1 1 7   -4  6  o 165.048 4.8811 272.926 16.088  263.326 22.029  283.900 23.551  161.954 6.8009 168.141 7.0035 -6.187881      9.762188  
1 1 1 7   -4  7  o 172.981 5.1287 296.467 17.545  272.944 22.843  330.306 27.399  164.781 6.9314 181.181 7.5611 -16.40048      10.25741  
1 1 1 7   -4  8  o 104.176 3.0778 108.800 6.4126  108.249 9.0572  109.354 9.0805  103.911 4.3581 104.441 4.3472 -0.5299225     6.155620  
1 1 1 7   -4  9  o 133.142 5.5846 178.996 14.853  174.023 20.412  184.592 21.654  131.202 7.7787 135.082 8.0152 -3.880264      11.16923  
1 1 1 7   -3  0  o 172.534 7.2272 296.890 24.719  276.647 32.465  324.812 38.129  165.674 9.7979 179.394 10.627 -13.71991      14.45449  
1 1 1 7   -3  1  o 317.027 13.502 1028.01 85.366  985.085 115.612 1079.48 126.585 309.964 18.649 324.089 19.529 -14.12515      27.00350  
1 1 1 7   -3  2  o 237.962 7.0263 567.043 33.312  539.939 44.813  600.518 49.803  231.677 9.6715 244.248 10.195 -12.57080      14.05269  
1 1 1 7   -3  3  o 184.794 5.4495 341.920 20.106  330.729 27.482  354.809 29.494  181.559 7.5682 188.029 7.8429 -6.470581      10.89905  
1 1 1 7   -3  4  o 83.336  2.4513 69.061  4.0653  65.399  5.4326  73.721  6.1285  80.843  3.3599 85.829  3.5702 -4.985809      4.902579  
1 1 1 7   -3  5  o 189.755 5.5994 356.161 20.999  328.559 27.290  396.227 32.879  180.915 7.5423 198.596 8.2779 -17.68073      11.19870  
1 1 1 7   -3  6  o 243.246 7.2132 596.882 35.083  602.808 50.261  591.252 48.993  244.405 10.282 242.086 10.119 2.319366       14.42635  
1 1 1 7   -3  7  o 167.767 4.9550 281.220 16.546  266.080 22.132  300.407 24.914  162.705 6.8011 172.828 7.2078 -10.12296      9.909959  
1 1 1 7   -3  8  o 110.838 3.9910 123.946 8.4001  121.582 14.264  125.201 10.393  109.948 6.4867 111.728 4.6512 -1.780121      7.981955  
1 1 1 7   -2  0  o 348.835 15.004 1255.65 104.251 1331.20 156.113 1194.85 140.058 357.904 21.809 339.766 20.611 18.13809       30.00763  
1 1 1 7   -2  1  o 122.283 4.4329 148.491 10.088  153.935 18.072  146.027 12.159  123.834 7.2969 120.732 5.0357 3.102051       8.865810  
1 1 1 7   -2  2  o 184.825 7.6974 0.0000  0.0000  ?       ?       342.870 28.454  ?       ?      184.825 7.6974 ?              ?         
1 1 1 7   -2  3  o 214.554 6.3579 462.183 27.268  471.062 39.334  453.967 37.835  216.527 9.0829 212.582 8.8989 3.945282       12.71571  
1 1 1 7   -2  4  o 62.074  1.8388 38.514  2.2815  39.487  3.2948  37.618  3.1623  62.826  2.6222 61.321  2.5784 1.504528       3.677518  
1 1 1 7   -2  5  o 86.911  2.5703 75.601  4.4676  75.174  6.2845  76.038  6.3524  86.663  3.6258 87.159  3.6441 -0.4959183     5.140671  
1 1 1 7   -2  6  o 141.577 4.1969 200.664 11.867  208.880 17.352  193.444 16.266  144.288 6.0130 138.866 5.8567 5.421890       8.393862  
1 1 1 7   -2  7  o 186.949 5.5208 351.944 20.642  352.645 29.255  351.249 29.131  187.133 7.8165 186.765 7.7988 0.3678131      11.04169  
1 1 1 7   -2  8  o 169.352 6.2208 282.973 19.198  273.345 22.681  307.305 36.055  164.762 6.8830 173.941 10.364 -9.178864      12.44155  
1 1 1 7   -2  9  o 143.472 4.3374 191.753 11.761  256.871 21.316  163.259 14.101  159.561 6.6797 127.383 5.5349 32.17801       8.674885  
1 1 1 7   -1  0  f 182.132 7.6403 328.909 27.451  369.104 43.340  301.980 35.474  191.183 11.335 173.081 10.248 18.10162       15.28064  
1 1 1 7   -1  1  o 78.812  3.2916 60.024  5.0444  53.587  6.3058  71.465  8.4067  73.157  4.3098 84.467  4.9763 -11.30947      6.583170  
1 1 1 7   -1  2  o 219.354 9.1643 0.0000  0.0000  ?       ?       483.578 40.204  ?       ?      219.354 9.1643 ?              ?         
1 1 1 7   -1  3  f 100.360 2.9533 100.366 5.9066  106.000 8.8138  95.773  7.9581  102.902 4.2826 97.817  4.0679 5.085083       5.906616  
1 1 1 7   -1  4  o 163.689 4.8235 266.366 15.682  288.107 23.932  250.006 20.760  169.474 7.0606 157.904 6.5736 11.57085       9.646965  
1 1 1 7   -1  5  o 263.294 11.012 699.699 57.988  699.699 57.988  ?       ?       263.294 11.012 ?       ?      ?              ?         
1 1 1 7   -1  6  o 108.172 3.1851 114.250 6.7515  132.031 10.951  103.349 8.5748  114.774 4.7709 101.570 4.2211 13.20394       6.370201  
1 1 1 7   -1  7  o 127.264 3.7551 161.000 9.4850  174.473 14.531  150.998 12.520  131.842 5.5107 122.685 5.1026 9.157089       7.510262  
1 1 1 7   -1  8  o 52.304  2.2302 27.379  2.3330  27.379  2.3330  ?       ?       52.304  2.2302 ?       ?      ?              ?         
1 1 1 7   -1  9  o 150.830 4.4694 225.506 13.297  253.042 21.002  207.082 17.179  158.316 6.6328 143.344 5.9922 14.97208       8.938704  
1 1 1 7   -1  10 o 45.907  1.9179 20.205  1.7002  24.615  2.8964  17.886  2.1001  49.557  2.9222 42.258  2.4848 7.299545       3.835871  
1 1 1 7   0   1  o 140.470 5.8502 198.145 16.436  197.824 23.195  198.469 23.292  140.357 8.2629 140.584 8.2840 -0.2272797     11.70043  
1 1 1 7   0   2  o 296.449 8.7798 884.302 51.950  921.250 76.457  852.615 70.805  302.137 12.653 290.762 12.176 11.37479       17.55958  
1 1 1 7   0   3  o 623.336 19.106 4044.40 237.789 4199.16 348.708 3909.88 325.102 633.996 27.501 612.677 26.531 21.31909       38.21258  
1 1 1 7   0   4  o 218.153 6.4531 477.271 28.088  497.607 41.474  460.041 38.176  222.406 9.3239 213.900 8.9237 8.506424       12.90611  
1 1 1 7   0   5  o 147.064 6.1217 216.989 18.006  216.989 18.006  ?       ?       147.064 6.1217 ?       ?      ?              ?         
1 1 1 7   0   6  o 284.755 8.4810 822.050 48.221  852.771 70.683  795.305 65.951  289.643 12.202 279.867 11.783 9.775940       16.96204  
1 1 1 7   0   7  o 147.852 4.3613 218.024 12.817  234.776 19.472  205.216 17.026  152.799 6.3717 142.906 5.9570 9.892853       8.722635  
1 1 1 7   0   8  f 136.093 4.0233 185.508 10.913  195.823 16.271  177.074 14.713  139.496 5.8320 132.690 5.5441 6.805557       8.046649  
1 1 1 7   0   9  o 101.674 3.0015 101.728 6.0066  115.369 9.5759  92.879  7.7126  107.158 4.4682 96.191  4.0090 10.96617       6.003040  
1 1 1 7   0   10 o 170.908 5.0980 293.773 17.287  319.590 26.535  274.733 22.787  177.264 7.4845 164.553 6.9240 12.71104       10.19606  
1 1 1 7   0   11 o 136.941 4.0719 186.677 11.003  209.115 17.351  171.586 14.230  143.623 6.0406 130.260 5.4620 13.36302       8.143892  
1 1 1 7   0   12 o 45.822  1.6854 20.201  1.3798  22.953  2.7076  19.236  1.6037  47.819  2.8310 43.825  1.8297 3.994835       3.370850  
1 1 1 7   0   13 o 145.695 5.4258 218.057 14.773  216.177 17.933  222.027 26.059  145.528 6.1614 145.861 8.9329 -0.3323669     10.85168  
1 1 1 7   1   0  o 231.067 6.8163 536.464 31.480  548.443 45.524  525.489 43.577  233.522 9.7473 228.611 9.5309 4.910538       13.63258  
1 1 1 7   1   1  o 209.966 6.1952 441.527 25.954  460.478 38.323  425.470 35.275  214.096 8.9499 205.836 8.5687 8.259918       12.39048  
1 1 1 7   1   2  o 203.223 8.5066 410.388 34.177  455.914 53.433  378.866 44.462  212.543 12.570 193.902 11.465 18.64113       17.01329  
1 1 1 7   1   3  o 59.326  2.4764 34.297  2.8776  39.750  4.6761  30.972  3.6507  63.019  3.7101 55.633  3.2810 7.386105       4.952763  
1 1 1 7   1   4  o 197.387 5.8218 390.869 22.942  405.904 33.681  377.855 31.335  200.900 8.3826 193.873 8.0813 7.027023       11.64370  
1 1 1 7   1   5  o 289.718 8.6312 850.893 49.950  877.863 72.868  826.986 68.604  293.974 12.394 285.462 12.016 8.512726       17.26250  
1 1 1 7   1   6  o 283.963 8.4984 816.859 48.085  865.396 71.838  777.464 64.721  291.439 12.325 276.488 11.704 14.95148       16.99672  
1 1 1 7   1   7  o 165.711 4.9064 276.557 16.252  282.257 23.447  271.287 22.547  167.340 7.0058 164.081 6.8708 3.259109       9.812716  
1 1 1 7   1   8  o 142.458 4.2102 204.273 11.985  209.650 17.389  199.407 16.542  144.228 6.0283 140.688 5.8790 3.540771       8.420426  
1 1 1 7   1   9  o 145.751 4.3157 214.097 12.562  221.614 18.375  207.500 17.212  148.125 6.2024 143.376 6.0025 4.749161       8.631351  
1 1 1 7   1   10 f 152.458 4.5360 234.617 13.777  248.553 20.611  223.363 18.522  156.472 6.5863 148.445 6.2387 8.026535       9.072013  
1 1 1 7   1   11 o 95.570  2.8753 90.596  5.4254  100.303 8.5264  83.992  7.0329  99.774  4.2729 91.367  3.8487 8.407173       5.750655  
1 1 1 7   1   12 o 133.604 3.9877 180.192 10.598  192.718 16.015  170.433 14.137  137.639 5.8178 129.570 5.4552 8.069412       7.975369  
1 1 1 7   1   13 o 59.222  1.7546 35.061  2.0712  36.810  3.0843  33.625  2.7951  60.557  2.5466 57.888  2.4142 2.668415       3.509101  
1 1 1 7   1   14 o 65.670  1.9376 43.317  2.5448  43.481  3.6110  43.155  3.5868  65.793  2.7442 65.547  2.7361 0.2463913      3.875143  
1 1 1 7   1   15 o 19.344  0.9552 0.0000  0.0000  ?       ?       3.7451  0.3696  ?       ?      19.344  0.9552 ?              ?         
1 1 1 7   1   16 o 47.431  1.4079 22.594  1.3352  22.325  1.8612  22.879  1.9165  47.143  1.9740 47.720  2.0081 -0.5770264     2.815866  
1 1 1 7   1   17 o 39.688  1.4483 15.930  1.0938  15.668  1.8500  16.070  1.3562  39.390  2.3483 39.986  1.6959 -0.5956841     2.896607  
1 1 1 7   2   0  o 167.705 4.9366 281.653 16.540  289.775 24.079  274.397 22.758  169.984 7.0828 165.426 6.8786 4.558380       9.873223  
1 1 1 7   2   1  o 581.159 17.690 3502.35 205.601 3479.58 288.791 3525.76 292.778 579.320 24.925 582.998 25.110 -3.677795      35.38013  
1 1 1 7   2   2  o 123.301 3.6261 151.479 8.9047  160.912 13.350  143.918 11.952  126.735 5.2670 119.868 4.9854 6.867622       7.252299  
1 1 1 7   2   3  o 98.875  2.9071 97.575  5.7341  102.170 8.4834  93.709  7.7807  101.009 4.1994 96.742  4.0214 4.267075       5.814297  
1 1 1 7   2   4  o 217.612 9.1734 481.363 39.920  477.052 55.910  485.846 57.016  216.637 12.904 218.587 13.042 -1.949600      18.34680  
1 1 1 7   2   5  o 335.516 14.618 1182.62 98.087  1191.62 139.735 1173.87 137.718 336.715 20.750 334.317 20.597 2.397980       29.23676  
1 1 1 7   2   6  o 176.582 7.4475 316.913 26.300  314.727 36.927  319.164 37.467  175.975 10.492 177.189 10.573 -1.214233      14.89506  
1 1 1 7   2   7  o 75.702  2.2260 57.377  3.3683  58.625  4.8649  56.227  4.6682  76.491  3.1800 74.913  3.1157 1.577965       4.452032  
1 1 1 7   2   8  o 91.029  2.6817 81.724  4.8158  91.643  7.6024  75.076  6.2238  95.547  3.9783 86.511  3.5971 9.036072       5.363447  
1 1 1 7   2   9  o 83.467  2.4694 69.369  4.0946  74.665  6.2381  65.361  5.4275  86.231  3.6171 80.703  3.3627 5.528671       4.938708  
1 1 1 7   2   10 o 160.593 6.8913 0.0000  0.0000  ?       ?       262.561 22.134  ?       ?      160.593 6.8913 ?              ?         
1 1 1 7   2   11 o 89.142  2.6360 78.570  4.6337  88.280  7.3281  72.101  5.9813  93.620  3.9137 84.664  3.5324 8.955902       5.272087  
1 1 1 7   2   12 o 66.735  1.9826 42.987  2.5654  51.818  4.3157  38.161  3.1903  71.808  3.0050 61.663  2.5869 10.14564       3.965109  
1 1 1 7   2   13 o 74.698  2.2099 55.769  3.2849  59.493  4.9535  52.845  4.3886  76.896  3.2209 72.499  3.0267 4.397530       4.419841  
1 1 1 7   2   14 o 28.090  0.8595 7.8000  0.4771  8.5185  0.7462  7.3034  0.6204  29.169  1.2792 27.012  1.1484 2.157206       1.719043  
1 1 1 7   2   15 o 18.608  0.6168 3.3798  0.2227  3.8094  0.3709  3.1378  0.2784  19.509  0.9506 17.708  0.7861 1.800541       1.233509  
1 1 1 7   2   16 o 22.211  0.6882 4.9378  0.3052  4.9741  0.4459  4.9058  0.4185  22.287  1.0004 22.135  0.9454 0.1518002      1.376459  
1 1 1 7   2   17 o 48.027  1.4362 23.207  1.3773  24.175  2.0195  22.365  1.8831  48.956  2.0626 47.099  1.9991 1.856667       2.872413  
1 1 1 7   2   18 o 12.663  0.7586 0.0000  0.0000  ?       ?       1.6061  0.1921  ?       ?      12.663  0.7586 ?              ?         
1 1 1 7   2   19 o 13.810  0.7481 1.9114  0.2066  1.9114  0.2066  ?       ?       13.810  0.7481 ?       ?      ?              ?         
1 1 1 7   2   20 o 2.1034  0.9198 -0.0167 0.0734  -0.0167 0.0734  ?       ?       2.1034  0.9198 ?       ?      ?              ?         
1 1 1 7   2   21 o 40.974  1.2325 17.121  1.0098  16.910  1.4088  17.343  1.4480  40.721  1.7299 41.227  1.7562 -0.5064049     2.465056  
1 1 1 7   3   0  o 253.269 7.4847 645.286 37.883  662.132 54.907  629.980 52.335  256.401 10.707 250.138 10.461 6.262115       14.96939  
1 1 1 7   3   1  o 282.628 10.271 815.001 55.187  795.813 93.264  825.340 68.458  279.396 16.690 285.859 11.974 -6.463135      20.54132  
1 1 1 7   3   2  f 200.174 5.9049 402.305 23.607  415.586 34.497  390.607 32.376  203.258 8.4861 197.091 8.2134 6.166397       11.80986  
1 1 1 7   3   3  o 158.583 4.6710 252.558 14.814  254.470 21.109  250.703 20.794  159.172 6.6308 157.995 6.5807 1.177292       9.342010  
1 1 1 7   3   4  o 61.845  1.8199 38.144  2.2449  40.011  3.3266  36.583  3.0419  63.229  2.6307 60.461  2.5156 2.767132       3.639828  
1 1 1 7   3   5  o 248.502 7.4067 625.955 36.752  648.819 53.848  606.016 50.286  252.674 10.656 244.329 10.291 8.345169       14.81340  
1 1 1 7   3   6  o 88.286  2.5991 77.997  4.5826  80.691  6.7026  75.632  6.2797  89.711  3.7356 86.860  3.6148 2.850822       5.198258  
1 1 1 7   3   7  o 76.578  2.2746 58.676  3.4799  56.574  4.7856  61.035  5.0692  75.127  3.1850 78.029  3.2483 -2.902092      4.549233  
1 1 1 7   3   8  o 79.088  2.3576 61.611  3.6751  69.299  5.8238  56.523  4.7375  83.100  3.5041 75.075  3.1552 8.025246       4.715281  
1 1 1 7   3   9  o 184.391 6.7702 356.976 24.364  383.378 31.980  320.455 37.612  193.406 8.2675 175.376 10.723 18.03087       13.54040  
1 1 1 7   3   10 o 104.165 4.3910 110.323 9.1474  110.852 12.997  109.803 12.876  104.408 6.2243 103.921 6.1952 0.4870529      8.781939  
1 1 1 7   3   11 o 90.473  3.8133 82.106  6.8346  90.118  10.577  76.362  8.9553  94.160  5.6165 86.786  5.1595 7.374062       7.626602  
1 1 1 7   3   12 o 14.279  0.6524 2.0158  0.1851  2.2606  0.2821  1.8306  0.2453  15.031  0.9382 13.527  0.9069 1.504754       1.304870  
1 1 1 7   3   13 o 76.953  3.2339 59.954  4.9760  59.258  6.9496  60.686  7.1279  76.501  4.5422 77.404  4.6044 -0.9030533     6.467731  
1 1 1 7   3   14 o 55.130  2.3089 30.683  2.5456  30.908  3.6241  30.464  3.5765  55.328  3.2751 54.932  3.2554 0.3954277      4.617756  
1 1 1 7   3   15 o 21.170  0.8972 4.4893  0.3798  4.5495  0.5413  4.4309  0.5331  21.309  1.2700 21.030  1.2675 0.2795048      1.794339  
1 1 1 7   3   16 o 54.129  2.2882 29.776  2.4728  30.948  3.6305  28.762  3.3772  55.103  3.2943 53.156  3.1767 1.946800       4.576458  
1 1 1 7   3   17 o 51.913  1.9146 27.090  1.8383  28.399  3.3336  26.518  2.2036  52.628  3.1671 51.197  2.1521 1.431686       3.829163  
1 1 1 7   3   18 o 20.097  0.9353 4.0507  0.3760  4.0507  0.3760  ?       ?       20.097  0.9353 ?       ?      ?              ?         
1 1 1 7   3   19 o 14.164  0.5650 1.9979  0.1595  2.2101  0.2374  1.8235  0.2153  14.844  0.7997 13.484  0.7983 1.360633       1.129964  
1 1 1 7   3   20 o 39.741  1.5238 16.336  1.1339  16.514  1.3858  15.974  1.9726  40.272  1.7206 39.210  2.5154 1.061741       3.047581  
1 1 1 7   3   21 o 18.714  0.6541 3.4954  0.2436  4.0190  0.3621  3.0624  0.3293  19.986  0.9058 17.442  0.9439 2.544485       1.308150  
1 1 1 7   3   22 o 4.4256  1.1538 0.0000  0.0000  ?       ?       0.2057  0.1032  ?       ?      4.4256  1.1538 ?              ?         
1 1 1 7   3   23 o 18.725  0.6072 3.5394  0.2274  3.6337  0.3215  3.4451  0.3215  18.977  0.8471 18.474  0.8702 0.5034122      1.214483  
1 1 1 7   3   24 o 7.6623  0.7197 0.0000  0.0000  ?       ?       0.5920  0.1103  ?       ?      7.6623  0.7197 ?              ?         
1 1 1 7   4   0  o 250.872 10.594 638.981 53.056  664.872 77.944  616.626 72.425  255.517 15.252 246.227 14.707 9.289383       21.18779  
1 1 1 7   4   1  o 118.964 7.0056 0.0000  0.0000  ?       ?       142.156 16.668  ?       ?      118.964 7.0056 ?              ?         
1 1 1 7   4   2  o 409.426 12.407 1729.87 101.555 1761.27 146.149 1700.55 141.220 412.906 17.698 405.947 17.394 6.959167       24.81440  
1 1 1 7   4   3  o 389.374 11.807 1566.82 91.930  1584.53 131.411 1549.86 128.651 391.460 16.785 387.287 16.609 4.173401       23.61342  
1 1 1 7   4   4  o 256.631 10.820 669.801 55.534  669.801 55.534  ?       ?       256.631 10.820 ?       ?      ?              ?         
1 1 1 7   4   5  o 43.292  1.2788 18.641  1.1018  19.852  1.6597  17.686  1.4734  44.541  1.8631 42.043  1.7522 2.498013       2.557593  
1 1 1 7   4   6  o 21.272  0.9197 0.0000  0.0000  ?       ?       4.5258  0.3913  ?       ?      21.272  0.9197 ?              ?         
1 1 1 7   4   7  o 182.742 5.4512 339.314 19.920  342.972 28.478  335.809 27.874  183.690 7.7517 181.794 7.6664 1.896271       10.90244  
1 1 1 7   4   8  o 108.422 3.2217 117.141 6.9246  127.773 10.677  109.422 9.0976  112.589 4.7414 104.254 4.3632 8.335037       6.443485  
1 1 1 7   4   9  f 146.640 4.3897 216.008 12.754  235.909 19.714  201.683 16.726  152.283 6.4729 140.996 5.9313 11.28708       8.779411  
1 1 1 7   4   10 o 44.730  1.3252 19.620  1.1654  22.303  1.8659  17.904  1.4923  47.179  1.9774 42.280  1.7648 4.899536       2.650421  
1 1 1 7   4   11 o 80.158  2.3722 64.390  3.7898  67.837  5.6493  61.569  5.1103  82.087  3.4411 78.229  3.2663 3.858353       4.744409  
1 1 1 7   4   12 o 148.831 4.4855 225.220 13.279  240.237 20.067  213.521 17.712  153.102 6.5535 144.559 6.1263 8.542236       8.971093  
1 1 1 7   4   13 o 29.651  0.9129 8.7371  0.5362  9.2707  0.8264  8.3490  0.7048  30.425  1.3581 28.877  1.2203 1.547890       1.825789  
1 1 1 7   4   14 o 103.660 3.1075 109.077 6.4153  115.632 9.6173  103.821 8.6110  106.392 4.5197 100.928 4.2659 5.463715       6.214986  
1 1 1 7   4   15 o 65.618  1.9563 43.155  2.5476  46.811  3.9046  40.445  3.3618  67.985  2.8717 63.251  2.6575 4.733734       3.912668  
1 1 1 7   4   16 o 74.723  2.2459 56.590  3.3352  60.920  5.0710  53.290  4.4276  77.167  3.2857 72.279  3.0628 4.887596       4.491885  
1 1 1 7   4   17 o 15.290  0.8304 2.3424  0.2539  2.3424  0.2539  ?       ?       15.290  0.8304 ?       ?      ?              ?         
1 1 1 7   4   19 o 19.835  0.6994 3.9277  0.2765  4.3832  0.4094  3.5457  0.3749  20.886  0.9801 18.784  0.9980 2.102629       1.398810  
1 1 1 7   4   20 o 13.875  0.7440 1.9323  0.2065  1.9323  0.2065  ?       ?       13.875  0.7440 ?       ?      ?              ?         
1 1 1 7   4   21 o 10.012  0.6606 1.0059  0.1323  1.0059  0.1323  ?       ?       10.012  0.6606 ?       ?      ?              ?         
1 1 1 7   4   22 o 14.663  0.6693 2.0973  0.1925  2.5640  0.3115  1.8088  0.2449  15.935  0.9774 13.392  0.9145 2.542623       1.338542  
1 1 1 7   4   23 o 5.9124  0.6855 0.2501  0.0698  0.1130  0.0793  0.7259  0.1476  3.3527  1.0586 8.4722  0.8713 -5.119555      1.371069  
1 1 1 7   4   24 o 22.851  0.9164 4.9591  0.3732  6.3292  0.7503  4.5087  0.4302  24.661  1.5213 21.041  1.0223 3.619799       1.832831  
1 1 1 7   4   26 o 3.9880  1.6493 0.0000  0.0000  ?       ?       0.0758  0.2141  ?       ?      3.9880  1.6493 ?              ?         
1 1 1 7   5   0  o 139.076 4.0994 194.031 11.400  197.008 16.342  191.210 15.910  140.111 5.8318 138.040 5.7629 2.071457       8.198799  
1 1 1 7   5   1  o 145.536 5.2814 212.281 14.426  215.734 25.301  210.618 17.560  146.252 8.6497 144.821 6.0625 1.430435       10.56276  
1 1 1 7   5   2  o 188.237 5.5910 355.487 20.970  376.403 31.327  338.507 28.227  193.190 8.1079 183.283 7.7004 9.907120       11.18191  
1 1 1 7   5   3  o 146.492 6.1472 216.692 17.982  209.845 24.615  224.528 26.333  144.045 8.5442 148.940 8.8403 -4.895477      12.29450  
1 1 1 7   5   4  o 34.377  2.0382 11.827  1.4014  11.827  1.4014  ?       ?       34.377  2.0382 ?       ?      ?              ?         
1 1 1 7   5   5  o 36.535  1.5293 13.297  1.1135  12.634  1.4998  14.111  1.6620  35.526  2.1108 37.543  2.2134 -2.016506      3.058593  
1 1 1 7   5   6  o 157.651 6.6992 254.221 21.095  262.528 30.795  246.876 28.956  160.014 9.6226 155.288 9.3231 4.725708       13.39833  
1 1 1 7   5   7  o 28.235  1.2075 7.6185  0.6559  9.3022  1.1287  6.7601  0.8059  30.481  1.8515 25.989  1.5504 4.492105       2.414906  
1 1 1 7   5   8  o 127.448 5.4124 165.019 13.714  177.331 20.799  155.548 18.241  131.524 7.9069 123.371 7.3929 8.152351       10.82470  
1 1 1 7   5   9  o 98.270  3.5690 98.640  6.7337  101.028 8.4768  94.555  11.085  100.075 4.2352 96.465  5.7458 3.610481       7.137980  
1 1 1 7   5   10 o 74.611  2.6790 56.912  3.8732  59.693  4.9739  52.627  6.1735  77.040  3.2281 72.181  4.2764 4.859467       5.358019  
1 1 1 7   5   11 o 59.918  2.1426 36.689  2.5035  39.233  3.2698  33.086  3.8919  62.510  2.6154 57.326  3.3946 5.183796       4.285260  
1 1 1 7   5   12 o 44.454  1.6051 20.094  1.3824  20.973  1.7716  18.725  2.2106  45.735  1.9368 43.173  2.5602 2.562580       3.210266  
1 1 1 7   5   13 o 82.407  2.9960 70.048  4.7797  73.263  6.1275  65.051  7.6386  85.053  3.6021 79.760  4.7885 5.292839       5.992096  
1 1 1 7   5   14 o 18.199  0.7648 3.3509  0.2750  3.5915  0.3699  3.0537  0.4111  18.939  0.9765 17.459  1.1774 1.480614       1.529682  
1 1 1 7   5   15 o 57.153  2.0950 33.386  2.2795  33.817  2.8325  32.594  3.8403  57.826  2.4492 56.479  3.3997 1.346802       4.190089  
1 1 1 7   5   16 o 20.789  0.8414 4.2820  0.3336  4.1567  0.4109  4.5245  0.5715  20.360  1.0091 21.219  1.3467 -0.8588562     1.682848  
1 1 1 7   5   17 o 18.131  0.7685 3.2501  0.2694  3.1107  0.3369  3.4974  0.4487  17.608  0.9567 18.654  1.2028 -1.045069      1.536908  
1 1 1 7   5   18 o 6.5584  0.8258 0.5532  0.0931  0.7314  0.1143  0.2017  0.1605  8.5432  0.6688 4.5735  1.5102 3.969676       1.651684  
1 1 1 7   5   19 o 11.056  0.6138 1.1621  0.1249  1.0697  0.1474  1.3982  0.2355  10.326  0.7136 11.787  0.9990 -1.460985      1.227689  
1 1 1 7   5   20 o 22.467  0.7856 4.6210  0.3342  6.7304  0.6038  3.6896  0.4012  25.806  1.1699 19.127  1.0489 6.679453       1.571230  
1 1 1 7   5   22 f 16.978  0.6573 2.8395  0.2203  3.4323  0.3468  2.4388  0.2852  18.423  0.9412 15.533  0.9179 2.889466       1.314680  
1 1 1 7   5   23 f 22.673  0.7622 5.2360  0.3454  5.5031  0.4930  4.9783  0.4841  23.248  1.0602 22.099  1.0954 1.149485       1.524465  
1 1 1 7   5   24 o 12.699  0.5966 1.6273  0.1502  1.9644  0.2227  1.3461  0.2033  13.906  0.8007 11.492  0.8847 2.414420       1.193259  
1 1 1 7   5   25 o 8.4194  0.9747 0.0000  0.0000  ?       ?       0.7269  0.1641  ?       ?      8.4194  0.9747 ?              ?         
1 1 1 7   5   26 o 10.793  0.9557 0.0000  0.0000  ?       ?       1.2005  0.2063  ?       ?      10.793  0.9557 ?              ?         
1 1 1 7   6   0  o 173.621 5.1262 303.491 17.800  304.948 25.291  302.060 25.056  174.031 7.2663 173.211 7.2327 0.8205872      10.25240  
1 1 1 7   6   1  o 195.350 5.7898 384.963 22.600  395.242 32.810  375.682 31.176  197.803 8.2936 192.896 8.0811 4.907501       11.57963  
1 1 1 7   6   2  o 136.281 4.0258 186.779 10.973  187.358 15.568  186.208 15.468  136.490 5.7028 136.073 5.6837 0.4169312      8.051528  
1 1 1 7   6   3  o 128.839 3.8021 166.915 9.7931  164.111 13.611  169.923 14.101  127.726 5.3284 129.953 5.4252 -2.227867      7.604286  
1 1 1 7   6   4  o 36.602  1.0835 13.235  0.7852  14.572  1.2188  12.286  1.0266  38.162  1.5969 35.042  1.4649 3.120319       2.167038  
1 1 1 7   6   5  o 107.636 3.1795 116.299 6.8338  120.366 10.006  112.743 9.3556  109.385 4.5738 105.886 4.4178 3.499123       6.358912  
1 1 1 7   6   6  o 105.255 3.1276 111.066 6.5588  116.921 9.7993  106.316 8.8278  107.736 4.5478 102.774 4.2948 4.961586       6.255229  
1 1 1 7   6   7  o 124.616 3.7006 156.032 9.1771  166.419 13.833  147.868 12.265  128.255 5.3928 120.977 5.0691 7.277939       7.401218  
1 1 1 7   6   8  o 55.002  1.6302 30.316  1.7923  30.733  2.5845  29.929  2.4878  55.365  2.3341 54.639  2.2765 0.7257576      3.260479  
1 1 1 7   6   9  o 92.931  2.7534 86.655  5.0976  91.676  7.6237  82.594  6.8555  95.333  3.9985 90.528  3.7864 4.805023       5.506756  
1 1 1 7   6   10 o 112.422 3.3432 127.871 7.5075  131.990 10.953  124.222 10.310  114.104 4.7997 110.740 4.6552 3.364075       6.686378  
1 1 1 7   6   11 o 35.725  1.5064 0.0000  0.0000  ?       ?       12.782  1.0763  ?       ?      35.725  1.5064 ?              ?         
1 1 1 7   6   12 o 35.391  1.0723 12.354  0.7478  13.676  1.1839  11.477  0.9647  36.936  1.6026 33.846  1.4251 3.090908       2.144581  
1 1 1 7   6   13 o 53.000  1.5766 27.853  1.6517  30.835  2.5836  25.792  2.1479  55.350  2.3338 50.651  2.1203 4.699154       3.153183  
1 1 1 7   6   14 f 86.730  2.6172 76.502  4.5139  81.977  6.8350  72.267  6.0114  89.395  3.8229 84.066  3.5754 5.328568       5.234330  
1 1 1 7   6   15 o 8.3401  0.6814 0.6964  0.1137  0.6964  0.1137  ?       ?       8.3401  0.6814 ?       ?      ?              ?         
1 1 1 7   6   16 o 17.910  0.6377 3.1547  0.2213  3.4572  0.3681  2.9834  0.2769  18.564  0.9913 17.255  0.8024 1.309551       1.275358  
1 1 1 7   6   18 o 2.8362  1.1749 0.0000  0.0000  ?       ?       0.0206  0.1090  ?       ?      2.8362  1.1749 ?              ?         
1 1 1 7   6   20 o 27.050  1.1634 0.0000  0.0000  ?       ?       7.3983  0.6294  ?       ?      27.050  1.1634 ?              ?         
1 1 1 7   6   21 o 28.413  0.9483 8.0842  0.5336  9.3578  0.8276  7.1778  0.6982  30.284  1.3664 26.542  1.3152 3.741507       1.896523  
1 1 1 7   6   22 o 4.9984  2.2632 -0.1890 0.4853  -0.1890 0.4853  ?       ?       4.9984  2.2632 ?       ?      ?              ?         
1 1 1 7   6   23 o 10.040  1.3694 1.2285  0.1879  0.9012  0.4852  1.2863  0.2039  8.8252  2.5847 11.256  0.9056 -2.430532      2.738766  
1 1 1 7   6   24 o 9.0576  2.3504 0.9851  0.4294  0.9851  0.4294  ?       ?       9.0576  2.3504 ?       ?      ?              ?         
1 1 1 7   6   25 o 9.3285  1.4441 1.3309  0.1794  1.4179  0.1883  0.4753  0.5906  11.787  0.7988 6.8699  2.7754 4.917093       2.888114  
1 1 1 7   6   26 o 5.7498  1.0276 0.3528  0.1139  0.3528  0.1139  ?       ?       5.7498  1.0276 ?       ?      ?              ?         
1 1 1 7   7   0  o 115.718 3.4093 134.258 7.8811  138.563 11.489  130.433 10.831  117.460 4.8908 113.976 4.7513 3.484032       6.818699  
1 1 1 7   7   1  f 147.223 4.3530 218.365 12.814  215.587 17.884  221.296 18.369  146.269 6.1134 148.177 6.1985 -1.908157      8.706005  
1 1 1 7   7   2  o 134.928 3.9909 183.379 10.769  182.147 15.131  184.645 15.331  134.472 5.6261 135.385 5.6619 -0.9125061     7.981894  
1 1 1 7   7   3  o 87.756  2.5855 77.130  4.5311  79.833  6.6291  74.759  6.2075  89.191  3.7162 86.320  3.5956 2.870819       5.170952  
1 1 1 7   7   4  o 77.113  2.2706 59.458  3.4925  62.244  5.1711  57.122  4.7358  78.763  3.2827 75.463  3.1378 3.299637       4.541152  
1 1 1 7   7   5  o 144.200 4.3424 209.426 12.449  222.953 18.867  198.996 16.567  148.225 6.3643 140.176 5.9093 8.049072       8.684751  
1 1 1 7   7   6  o 181.157 5.4524 336.237 19.753  338.802 28.193  333.764 27.683  181.812 7.7534 180.503 7.6683 1.308807       10.90489  
1 1 1 7   7   7  o 109.642 3.2643 121.464 7.1573  121.970 10.211  120.975 10.035  109.859 4.6474 109.425 4.5853 0.4340744      6.528648  
1 1 1 7   7   8  o 64.491  1.9072 41.550  2.4502  43.989  3.6668  39.581  3.2935  66.186  2.7701 62.796  2.6224 3.389862       3.814494  
1 1 1 7   7   9  o 77.418  2.2989 60.088  3.5481  63.028  5.2771  57.663  4.7933  79.127  3.3346 75.710  3.1656 3.417397       4.597878  
1 1 1 7   7   10 o 34.908  1.0577 11.883  0.7214  13.675  1.1806  10.814  0.9114  36.950  1.5976 32.865  1.3866 4.084942       2.115370  
1 1 1 7   7   11 o 77.885  2.3119 60.883  3.5843  64.871  5.3941  57.730  4.7962  80.133  3.3657 75.637  3.1705 4.495499       4.623880  
1 1 1 7   7   13 o 76.880  2.3068 59.687  3.5246  64.294  5.3591  56.176  4.6789  79.426  3.3736 74.334  3.1472 5.092751       4.613699  
1 1 1 7   7   16 o 11.636  0.7299 1.3568  0.1699  1.3568  0.1699  ?       ?       11.636  0.7299 ?       ?      ?              ?         
1 1 1 7   7   17 o 8.6748  0.8397 0.0000  0.0000  ?       ?       0.7551  0.1457  ?       ?      8.6748  0.8397 ?              ?         
1 1 1 7   7   18 o 23.159  0.7548 5.2688  0.3402  5.9779  0.5623  4.8595  0.4273  24.343  1.1550 21.976  0.9721 2.367008       1.509659  
1 1 1 7   7   19 o 11.149  0.5102 1.2314  0.1130  1.0998  0.1496  1.4061  0.1724  10.466  0.7147 11.833  0.7284 -1.367155      1.020489  
1 1 1 7   7   20 o 18.730  0.6610 3.4095  0.2377  3.9935  0.4089  3.1115  0.2921  19.881  1.0283 17.580  0.8307 2.300682       1.321942  
1 1 1 7   7   21 o 8.5833  0.5559 0.6656  0.0903  0.4763  0.1095  1.0687  0.1597  6.8714  0.7965 10.295  0.7757 -3.423903      1.111753  
1 1 1 7   7   22 o 10.559  0.7710 1.1257  0.1628  1.1257  0.1628  ?       ?       10.559  0.7710 ?       ?      ?              ?         
1 1 1 7   7   23 o 16.399  1.0361 0.0000  0.0000  ?       ?       2.7634  0.3398  ?       ?      16.399  1.0361 ?              ?         
1 1 1 7   7   24 o 15.436  0.6694 2.4294  0.2051  2.8771  0.3006  2.0397  0.2804  16.780  0.8957 14.093  0.9950 2.686501       1.338788  
1 1 1 7   7   25 o 2.4895  1.0921 -0.0183 0.1041  -0.0183 0.1041  ?       ?       2.4895  1.0921 ?       ?      ?              ?         
1 1 1 7   7   26 o 5.5595  2.3668 0.1981  0.4621  0.1981  0.4621  ?       ?       5.5595  2.3668 ?       ?      ?              ?         
1 1 1 7   8   0  o 78.700  2.8427 62.258  4.2272  61.913  7.2780  62.433  5.1929  78.486  4.6365 78.914  3.2903 -0.4280167     5.685325  
1 1 1 7   8   1  o 87.050  2.5614 76.030  4.4593  75.984  6.3061  76.076  6.3067  87.023  3.6232 87.076  3.6214 -0.5265808E-01 5.122710  
1 1 1 7   8   2  o 217.014 6.5271 482.733 28.327  478.266 39.764  487.337 40.364  216.010 9.2042 218.018 9.2571 -2.008347      13.05416  
1 1 1 7   8   3  o 98.594  2.9297 97.318  5.7545  102.919 8.6071  92.792  7.7382  101.131 4.2555 96.058  4.0279 5.072998       5.859434  
1 1 1 7   8   4  o 207.229 6.2752 442.255 26.003  446.372 37.192  438.318 36.371  208.131 8.9347 206.326 8.8138 1.804291       12.55041  
1 1 1 7   8   5  o 101.562 3.0049 103.792 6.0957  107.302 8.8995  100.689 8.3664  103.165 4.3133 99.959  4.1849 3.205856       6.009813  
1 1 1 7   8   6  o 61.504  1.8158 37.699  2.2218  40.340  3.3564  35.640  2.9641  63.401  2.6470 59.606  2.4864 3.795719       3.631618  
1 1 1 7   8   7  o 108.545 3.2228 118.836 6.9800  124.049 10.304  114.415 9.4888  110.712 4.6535 106.377 4.4600 4.334435       6.445636  
1 1 1 7   8   8  o 95.872  2.8423 92.679  5.4442  95.290  7.9188  90.339  7.4970  97.137  4.0761 94.606  3.9622 2.531502       5.684520  
1 1 1 7   8   10 o 89.950  2.6810 81.390  4.7958  87.129  7.2595  76.947  6.3884  92.705  3.9154 87.194  3.6633 5.511185       5.361902  
1 1 1 7   8   11 o 68.920  2.0636 47.188  2.8060  52.498  4.4242  43.614  3.6293  72.077  3.0691 65.762  2.7594 6.315170       4.127178  
1 1 1 7   8   12 o 49.749  1.4893 24.680  1.4698  26.822  2.2578  23.105  1.9362  51.589  2.1883 47.908  2.0208 3.680397       2.978596  
1 1 1 7   8   13 o 16.703  0.8855 2.7945  0.2958  2.7945  0.2958  ?       ?       16.703  0.8855 ?       ?      ?              ?         
1 1 1 7   8   14 o 23.038  0.7468 5.3063  0.3415  5.4700  0.5189  5.1812  0.4536  23.347  1.1114 22.730  0.9978 0.6166897      1.493553  
1 1 1 7   8   15 o 11.494  0.7359 0.0000  0.0000  ?       ?       1.3237  0.1692  ?       ?      11.494  0.7359 ?              ?         
1 1 1 7   8   16 o 24.346  0.8154 5.8934  0.3882  6.2992  0.6265  5.6404  0.4946  25.004  1.2528 23.688  1.0440 1.316326       1.630775  
1 1 1 7   8   17 o 17.019  0.9138 2.9121  0.3110  2.9121  0.3110  ?       ?       17.019  0.9138 ?       ?      ?              ?         
1 1 1 7   8   18 o 5.6759  0.8759 0.3241  0.0994  0.3241  0.0994  ?       ?       5.6759  0.8759 ?       ?      ?              ?         
1 1 1 7   8   19 o 15.813  0.6039 2.4908  0.1884  2.6793  0.2956  2.3619  0.2445  16.305  0.9066 15.322  0.7980 0.9828072      1.207804  
1 1 1 7   8   20 o 20.328  0.6963 3.9951  0.2715  4.8421  0.4702  3.5716  0.3325  21.848  1.0761 18.807  0.8838 3.040300       1.392524  
1 1 1 7   8   21 o 14.054  0.8290 1.9972  0.2330  1.9972  0.2330  ?       ?       14.054  0.8290 ?       ?      ?              ?         
1 1 1 7   8   22 f 13.376  0.8282 1.8171  0.2216  1.8171  0.2216  ?       ?       13.376  0.8282 ?       ?      ?              ?         
1 1 1 7   8   23 o 5.4624  0.9411 0.2572  0.0936  0.1747  0.1076  0.5140  0.1898  4.0656  1.2237 6.8592  1.4301 -2.793662      1.882191  
1 1 1 7   8   24 f 8.9453  0.7269 0.8345  0.1228  0.8479  0.1516  0.8090  0.2094  9.1029  0.8330 8.7878  1.1915 0.3150854      1.453801  
1 1 1 7   8   25 o 5.7823  0.7973 0.4435  0.1143  0.7627  0.1424  -0.1353 0.1917  8.6228  0.8257 2.9419  1.3641 5.680895       1.594542  
1 1 1 7   8   26 o 9.2396  2.7682 1.2174  0.5514  1.2174  0.5514  ?       ?       9.2396  2.7682 ?       ?      ?              ?         
1 1 1 7   9   0  o 67.958  4.0085 0.0000  0.0000  ?       ?       46.414  5.4482  ?       ?      67.958  4.0085 ?              ?         
1 1 1 7   9   1  o 122.300 5.1690 151.610 12.593  160.631 18.847  144.334 16.926  125.508 7.5081 119.091 7.1065 6.417091       10.33792  
1 1 1 7   9   2  o 71.610  2.9928 51.614  4.2856  51.061  5.9952  52.191  6.1283  71.221  4.2089 71.999  4.2559 -0.7780685     5.985572  
1 1 1 7   9   3  o 117.844 7.0516 141.752 16.620  141.752 16.620  ?       ?       117.844 7.0516 ?       ?      ?              ?         
1 1 1 7   9   4  o 52.612  2.1971 27.576  2.2968  29.778  3.4974  25.906  3.0456  54.436  3.2124 50.789  2.9983 3.646763       4.394258  
1 1 1 7   9   5  o 60.151  2.5151 36.399  3.0242  37.136  4.3615  35.716  4.1969  60.734  3.5907 59.569  3.5227 1.164894       5.030150  
1 1 1 7   9   6  o 53.028  2.2171 28.015  2.3343  30.408  3.5700  26.229  3.0851  54.976  3.2469 51.079  3.0200 3.896534       4.434249  
1 1 1 7   9   7  o 114.688 4.8908 135.182 11.216  136.750 16.047  133.684 15.684  115.320 6.9576 114.057 6.8755 1.263176       9.781616  
1 1 1 7   9   8  o 36.981  1.5533 13.073  1.1064  16.144  1.9000  11.497  1.3610  40.103  2.3689 33.860  2.0098 6.242451       3.106609  
1 1 1 7   9   9  o 84.433  3.5854 72.772  6.0411  75.983  8.9069  70.037  8.2211  86.114  5.1716 82.753  4.9673 3.360893       7.170737  
1 1 1 7   9   10 o 58.501  2.4628 34.401  2.8625  37.169  4.3599  32.304  3.7951  60.525  3.6017 56.478  3.3598 4.046890       4.925548  
1 1 1 7   9   11 o 40.139  1.6904 15.997  1.3399  17.903  2.1057  14.700  1.7370  42.098  2.5010 38.180  2.2748 3.918079       3.380745  
1 1 1 7   9   12 o 27.133  1.1516 7.3112  0.6194  8.0840  0.9560  6.7520  0.8132  28.348  1.6863 25.917  1.5689 2.430109       2.303256  
1 1 1 7   9   13 o 9.8689  0.6670 1.0113  0.1270  1.1836  0.1692  0.7890  0.1922  10.870  0.7782 8.8681  1.0835 2.001764       1.334043  
1 1 1 7   9   14 o 39.453  1.6808 15.586  1.3067  17.628  2.0734  14.240  1.6830  41.515  2.4972 37.391  2.2505 4.124290       3.361672  
1 1 1 7   9   15 o 16.130  0.7494 2.4700  0.2342  3.2505  0.3960  2.0500  0.2904  17.977  1.1013 14.283  1.0168 3.694520       1.498891  
1 1 1 7   9   16 o 14.650  1.0353 0.0000  0.0000  ?       ?       2.1606  0.3034  ?       ?      14.650  1.0353 ?              ?         
1 1 1 7   9   17 o 4.0321  0.9591 0.1353  0.0799  0.1154  0.0907  0.2036  0.1681  3.4553  1.1357 4.6089  1.5459 -1.153654      1.918180  
1 1 1 7   9   19 o 18.644  0.7054 3.3341  0.2467  4.0409  0.4488  3.0279  0.2954  19.959  1.1243 17.329  0.8523 2.629375       1.410797  
1 1 1 7   9   20 o 7.7541  1.0076 0.0000  0.0000  ?       ?       0.6109  0.1563  ?       ?      7.7541  1.0076 ?              ?         
1 1 1 7   9   21 o 7.2983  1.0591 0.0000  0.0000  ?       ?       0.5438  0.1546  ?       ?      7.2983  1.0591 ?              ?         
1 1 1 7   9   22 o 16.385  0.6698 2.7053  0.2139  2.9670  0.3498  2.5489  0.2703  16.969  1.0308 15.801  0.8555 1.168046       1.339533  
1 1 1 7   9   23 o 7.2430  0.7486 0.5136  0.1027  0.3947  0.1280  0.7290  0.1722  6.0854  1.0913 8.4006  1.0250 -2.315279      1.497149  
1 1 1 7   9   24 o 9.6496  0.7670 0.9875  0.1408  1.0317  0.1768  0.9109  0.2329  10.017  0.8826 9.2825  1.2546 0.7341986      1.533944  
1 1 1 7   9   25 o 14.155  0.8063 2.0394  0.2234  2.7406  0.3524  1.5684  0.2888  16.148  1.0911 12.162  1.1875 3.986610       1.612655  
1 1 1 7   10  0  o 93.760  3.4128 88.142  5.9735  90.279  10.601  87.147  7.2307  94.440  5.6127 93.081  3.8841 1.359024       6.825556  
1 1 1 7   10  1  o 131.728 3.9144 175.580 10.303  180.291 14.960  171.328 14.212  133.385 5.6078 130.071 5.4630 3.314133       7.828892  
1 1 1 7   10  2  o 27.467  0.8319 7.4356  0.4512  8.2459  0.7089  6.8840  0.5849  28.705  1.2348 26.230  1.1150 2.475723       1.663752  
1 1 1 7   10  3  o 96.084  3.4895 93.849  6.3572  94.665  7.8534  92.296  10.827  96.887  4.0529 95.281  5.6816 1.605507       6.979040  
1 1 1 7   10  4  o 106.459 3.1619 114.580 6.7319  113.694 9.4660  115.487 9.5757  106.045 4.4632 106.873 4.4799 -0.8286209     6.323791  
1 1 1 7   10  5  o 36.689  1.5399 0.0000  0.0000  ?       ?       13.480  1.1300  ?       ?      36.689  1.5399 ?              ?         
1 1 1 7   10  6  o 143.655 4.3044 210.721 12.362  214.434 17.790  207.253 17.191  144.852 6.1407 142.459 6.0336 2.392975       8.608885  
1 1 1 7   10  7  o 33.478  1.0288 11.118  0.6815  11.940  1.0573  10.534  0.8914  34.523  1.5313 32.432  1.3743 2.091152       2.057571  
1 1 1 7   10  8  o 29.309  0.9003 8.6048  0.5276  8.5392  0.7533  8.6680  0.7391  29.198  1.2900 29.419  1.2561 -0.2207432     1.800527  
1 1 1 7   10  9  o 11.090  0.8112 0.0000  0.0000  ?       ?       1.2309  0.1799  ?       ?      11.090  0.8112 ?              ?         
1 1 1 7   10  10 o 80.902  2.4274 66.447  3.9140  70.205  5.8352  63.373  5.2771  82.933  3.5180 78.871  3.3454 4.061768       4.854725  
1 1 1 7   10  12 o 10.340  0.5572 1.0680  0.1145  1.2477  0.1667  0.9078  0.1574  11.161  0.7468 9.5186  0.8270 1.642700       1.114339  
1 1 1 7   10  13 o 23.590  0.7892 5.4372  0.3595  6.1660  0.6067  5.0429  0.4463  24.764  1.2250 22.416  0.9954 2.347919       1.578469  
1 1 1 7   10  15 o 4.9900  0.7763 0.2809  0.0875  0.4697  0.1154  0.0246  0.1344  6.8389  0.8436 3.1410  1.3033 3.697900       1.552519  
1 1 1 7   10  16 o 6.6457  0.6928 0.4460  0.0894  0.4506  0.1139  0.4386  0.1443  6.6960  0.8508 6.5954  1.0936 0.1006494      1.385609  
1 1 1 7   10  17 o 13.700  0.6008 1.8442  0.1615  2.1098  0.2607  1.6788  0.2057  14.477  0.9003 12.923  0.7959 1.553617       1.201626  
1 1 1 7   10  18 o 14.411  0.8345 0.0000  0.0000  ?       ?       2.0920  0.2405  ?       ?      14.411  0.8345 ?              ?         
1 1 1 7   10  19 o 13.527  0.8378 1.8490  0.2267  1.8490  0.2267  ?       ?       13.527  0.8378 ?       ?      ?              ?         
1 1 1 7   10  20 o 16.063  0.6570 2.3305  0.1952  3.4278  0.3737  1.9188  0.2289  18.354  1.0180 13.772  0.8310 4.582296       1.314082  
1 1 1 7   10  23 o 14.376  0.9085 2.1251  0.2612  2.1251  0.2612  ?       ?       14.376  0.9085 ?       ?      ?              ?         
1 1 1 7   10  24 o 10.317  0.8916 1.0972  0.1840  1.0972  0.1840  ?       ?       10.317  0.8916 ?       ?      ?              ?         
1 1 1 7   11  0  o 77.733  2.3238 60.606  3.6050  62.784  5.3079  58.742  4.9117  79.016  3.3587 76.449  3.2124 2.567886       4.647659  
1 1 1 7   11  1  o 131.538 3.9342 175.812 10.349  174.587 14.552  177.066 14.722  131.079 5.5510 131.997 5.5765 -0.9180603     7.868359  
1 1 1 7   11  2  o 155.123 4.6611 246.409 14.461  245.596 20.381  247.234 20.520  154.872 6.5800 155.375 6.6034 -0.5026245     9.322111  
1 1 1 7   11  3  o 50.828  1.5039 25.859  1.5266  26.728  2.2311  25.094  2.0935  51.627  2.1607 50.029  2.0923 1.598492       3.007726  
1 1 1 7   11  4  o 16.248  0.6006 2.4859  0.1855  3.1437  0.3301  2.1824  0.2242  17.726  0.9311 14.770  0.7590 2.955757       1.201234  
1 1 1 7   11  5  o 120.622 3.6011 147.944 8.6864  149.275 12.400  146.661 12.172  121.145 5.1180 120.099 5.0674 1.045738       7.202240  
1 1 1 7   11  6  o 69.952  2.0768 49.289  2.9053  49.691  4.1413  48.900  4.0769  70.230  2.9484 69.673  2.9257 0.5569153      4.153656  
1 1 1 7   11  7  o 98.302  2.9401 98.337  5.7794  99.252  8.2586  97.458  8.0907  98.740  4.1820 97.864  4.1337 0.8766861      5.880156  
1 1 1 7   11  8  o 55.198  1.6417 30.655  1.8111  31.270  2.6212  30.094  2.5054  55.722  2.3520 54.675  2.2911 1.047733       3.283494  
1 1 1 7   11  9  o 92.813  2.8028 88.479  5.2006  89.964  7.4832  87.091  7.2327  93.543  3.9999 92.083  3.9272 1.460266       5.605558  
1 1 1 7   11  11 o 20.094  0.8648 3.9816  0.3325  3.8133  0.4100  4.3050  0.5684  19.497  1.0514 20.692  1.3734 -1.195782      1.729679  
1 1 1 7   11  12 o 47.321  1.7821 22.485  1.5585  21.808  1.8636  24.058  2.8423  46.356  2.0101 48.286  2.9432 -1.930141      3.564132  
1 1 1 7   11  13 o 7.4577  1.5522 0.6725  0.2407  -0.5709 0.7744  0.8054  0.2532  5.9835  2.7618 8.9320  1.4177 -2.948483      3.104419  
1 1 1 7   11  14 o 18.734  1.2116 2.6645  0.3428  5.1667  0.9383  2.2792  0.3682  22.438  2.0909 15.029  1.2250 7.408574       2.423273  
1 1 1 7   11  15 o 11.080  1.5777 1.9132  0.3345  -0.0945 0.7398  2.4292  0.3751  6.6508  2.9144 15.509  1.2092 -8.857777      3.155301  
1 1 1 7   11  16 o 10.986  1.6282 1.8582  0.3306  0.0152  0.7720  2.2719  0.3658  6.9883  3.0190 14.984  1.2207 -7.995379      3.256443  
1 1 1 7   11  17 o 13.782  1.2690 0.9576  0.1728  3.5741  0.8641  0.8485  0.1764  18.396  2.3485 9.1685  0.9620 9.227493       2.537902  
1 1 1 7   11  18 o 5.3471  1.6532 0.0601  0.1481  0.3245  0.7034  0.0479  0.1515  7.2746  2.9969 3.4197  1.3967 3.854886       3.306365  
1 1 1 7   11  19 o 17.161  1.4928 3.7790  0.3469  2.2937  0.7679  4.1599  0.3889  14.078  2.8268 20.244  0.9605 -6.165853      2.985547  
1 1 1 7   11  20 o 12.755  2.9483 2.0379  0.7376  2.0379  0.7376  ?       ?       12.755  2.9483 ?       ?      ?              ?         
1 1 1 7   11  21 o 7.1616  1.2795 0.0000  0.0000  ?       ?       0.5496  0.1767  ?       ?      7.1616  1.2795 ?              ?         
1 1 1 7   11  22 o 9.3282  0.9120 0.8944  0.1702  0.8944  0.1702  ?       ?       9.3282  0.9120 ?       ?      ?              ?         
1 1 1 7   11  23 o 9.4649  0.6774 0.9255  0.1280  0.9000  0.1752  0.9548  0.1876  9.3315  0.9385 9.5983  0.9770 -0.2667704     1.354755  
1 1 1 7   11  24 o 5.0247  1.6362 -0.0988 0.1741  0.7024  0.7084  -0.1503 0.1796  7.2891  3.0060 2.7602  1.2934 4.528858       3.272444  
1 1 1 7   11  25 o 3.4069  1.2495 -0.6601 0.2243  -0.7884 0.6833  -0.6446 0.2374  4.5064  2.2130 2.3074  1.1610 2.199024       2.499096  
1 1 1 7   12  0  o 56.129  1.6590 31.513  1.8581  32.909  2.7418  30.328  2.5268  57.272  2.3937 54.987  2.2976 2.284393       3.317903  
1 1 1 7   12  1  o 71.960  2.1360 51.652  3.0542  55.581  4.6485  48.667  4.0513  74.335  3.1267 69.585  2.9110 4.750252       4.272066  
1 1 1 7   12  2  o 93.417  3.9476 88.704  7.3663  86.165  10.117  91.570  10.746  92.021  5.4971 94.812  5.6672 -2.791199      7.895289  
1 1 1 7   12  3  o 117.285 4.2614 142.957 9.7161  129.973 15.248  151.833 12.607  112.376 6.7844 122.193 5.1585 -9.816551      8.522868  
1 1 1 7   12  4  o 34.068  1.3557 9.2137  0.6650  15.506  1.8984  8.3335  0.7100  39.286  2.4161 28.850  1.2305 10.43560       2.711382  
1 1 1 7   12  5  o 53.417  2.2380 0.0000  0.0000  ?       ?       28.672  2.3910  ?       ?      53.417  2.2380 ?              ?         
1 1 1 7   12  6  o 87.150  2.6261 76.147  4.5259  83.552  7.0578  70.975  5.8984  90.636  3.8935 83.663  3.5251 6.973320       5.252175  
1 1 1 7   12  7  o 19.816  0.6967 3.8682  0.2690  4.2096  0.4403  3.6649  0.3397  20.500  1.0739 19.133  0.8878 1.366835       1.393360  
1 1 1 7   12  8  o 82.928  2.4974 70.334  4.1399  71.574  5.9701  69.186  5.7459  83.611  3.5702 82.245  3.4931 1.365944       4.994806  
1 1 1 7   12  9  o 27.123  1.1869 0.0000  0.0000  ?       ?       7.3819  0.6438  ?       ?      27.123  1.1869 ?              ?         
1 1 1 7   12  10 o 38.032  1.1678 14.588  0.8878  14.358  1.2693  14.808  1.2423  37.733  1.6819 38.330  1.6205 -0.5973892     2.335546  
1 1 1 7   12  11 o 11.143  0.5626 1.2405  0.1252  1.3474  0.1828  1.1461  0.1717  11.594  0.7884 10.693  0.8029 0.9014788      1.125250  
1 1 1 7   12  12 o 29.724  0.9417 8.5741  0.5396  10.163  0.9203  7.7415  0.6661  31.721  1.4506 27.728  1.2012 3.992876       1.883389  
1 1 1 7   12  13 o 10.505  0.5728 1.1049  0.1200  1.2310  0.1743  0.9914  0.1654  11.074  0.7872 9.9360  0.8322 1.137918       1.145513  
1 1 1 7   12  14 o 8.3925  0.6257 0.6247  0.0979  0.4024  0.1186  1.0994  0.1734  6.3244  0.9378 10.461  0.8286 -4.136280      1.251438  
1 1 1 7   12  15 o 8.4603  0.9525 0.0000  0.0000  ?       ?       0.7210  0.1612  ?       ?      8.4603  0.9525 ?              ?         
1 1 1 7   12  16 o 21.455  1.0899 4.6581  0.4677  4.6581  0.4677  ?       ?       21.455  1.0899 ?       ?      ?              ?         
1 1 1 7   12  17 o 3.0645  1.4974 0.0000  0.0000  ?       ?       -0.5513 0.3042  ?       ?      3.0645  1.4974 ?              ?         
1 1 1 7   12  18 o 9.6177  0.9516 0.0000  0.0000  ?       ?       0.9386  0.1830  ?       ?      9.6177  0.9516 ?              ?         
1 1 1 7   12  19 o 8.7027  0.7115 0.7059  0.1180  0.5055  0.1446  1.1045  0.2039  7.0186  1.0301 10.387  0.9817 -3.368209      1.422964  
1 1 1 7   12  20 o 9.8884  0.8868 0.9990  0.1754  0.9990  0.1754  ?       ?       9.8884  0.8868 ?       ?      ?              ?         
1 1 1 7   12  21 o 5.5774  0.9167 0.2698  0.1120  0.0786  0.1389  0.6253  0.1894  3.4394  1.3620 7.7154  1.2272 -4.276066      1.833331  
1 1 1 7   12  22 o 1.8950  0.9417 -0.3259 0.1382  -0.3259 0.1382  ?       ?       1.8950  0.9417 ?       ?      ?              ?         
1 1 1 7   12  24 o 8.0682  0.8632 0.7241  0.1310  0.9136  0.1837  0.5281  0.1868  9.3223  0.9851 6.8141  1.4177 2.508152       1.726321  
1 1 1 7   13  0  o 30.468  1.2934 0.0000  0.0000  ?       ?       9.2925  0.7881  ?       ?      30.468  1.2934 ?              ?         
1 1 1 7   13  1  o 51.627  1.5278 26.716  1.5764  27.337  2.2818  26.149  2.1804  52.199  2.1856 51.056  2.1353 1.142834       3.055567  
1 1 1 7   13  2  o 50.297  2.1100 25.391  2.1225  25.391  2.1225  ?       ?       50.297  2.1100 ?       ?      ?              ?         
1 1 1 7   13  3  o 29.146  0.8891 8.5084  0.5182  8.3921  0.7330  8.6246  0.7328  28.947  1.2661 29.346  1.2485 -0.3987617     1.778123  
1 1 1 7   13  4  o 27.013  1.1959 0.0000  0.0000  ?       ?       7.3083  0.6461  ?       ?      27.013  1.1959 ?              ?         
1 1 1 7   13  5  f 41.296  1.2359 17.084  1.0185  17.679  1.5003  16.576  1.3872  41.957  1.7878 40.634  1.7070 1.323318       2.471858  
1 1 1 7   13  6  o 40.150  1.7028 0.0000  0.0000  ?       ?       16.202  1.3674  ?       ?      40.150  1.7028 ?              ?         
1 1 1 7   13  7  f 66.886  2.0042 45.459  2.6794  46.453  3.8717  44.546  3.7117  67.575  2.8648 66.197  2.8035 1.377922       4.008321  
1 1 1 7   13  8  o 31.866  0.9808 10.142  0.6209  10.750  0.9440  9.6794  0.8244  32.695  1.4437 31.038  1.3280 1.656578       1.961618  
1 1 1 7   13  10 o 18.297  0.6678 3.3327  0.2405  3.5099  0.3792  3.2135  0.3110  18.696  1.0142 17.899  0.8689 0.7969341      1.335528  
1 1 1 7   13  12 o 30.776  0.9703 9.4508  0.5881  10.336  0.9313  8.8632  0.7585  31.935  1.4581 29.617  1.2806 2.318098       1.940598  
1 1 1 7   13  13 o 9.0230  0.7728 0.7466  0.1208  1.4725  0.2068  0.3711  0.1488  12.103  0.8544 5.9427  1.2879 6.160729       1.545564  
1 1 1 7   13  14 o 17.545  0.6517 3.0331  0.2241  3.4255  0.3623  2.7899  0.2852  18.436  0.9826 16.653  0.8563 1.782730       1.303347  
1 1 1 7   13  15 f 8.6986  0.6522 0.7687  0.1123  0.8108  0.1513  0.7169  0.1677  8.9722  0.8432 8.4251  0.9952 0.5470896      1.304352  
1 1 1 7   13  16 o 2.4100  1.0941 -0.0650 0.1143  -0.0650 0.1143  ?       ?       2.4100  1.0941 ?       ?      ?              ?         
1 1 1 7   13  17 f 6.5161  1.3508 0.0000  0.0000  ?       ?       0.4523  0.1701  ?       ?      6.5161  1.3508 ?              ?         
1 1 1 7   13  18 o 7.7344  1.1612 0.0000  0.0000  ?       ?       0.6176  0.1796  ?       ?      7.7344  1.1612 ?              ?         
1 1 1 7   13  20 o 16.384  1.0141 2.7762  0.3323  2.7762  0.3323  ?       ?       16.384  1.0141 ?       ?      ?              ?         
1 1 1 7   13  21 o 5.1570  1.3828 0.2948  0.1456  0.2948  0.1456  ?       ?       5.1570  1.3828 ?       ?      ?              ?         
1 1 1 7   13  22 o 3.5224  1.4990 0.0000  0.0000  ?       ?       0.0352  0.1852  ?       ?      3.5224  1.4990 ?              ?         
1 1 1 7   14  0  o 81.963  2.4342 67.886  3.9891  68.781  5.7233  67.041  5.5630  82.481  3.4694 81.445  3.4152 1.036629       4.868317  
1 1 1 7   14  1  o 92.241  2.7538 86.315  5.0771  84.509  7.0300  88.283  7.3402  91.249  3.8521 93.234  3.9364 -1.984772      5.507659  
1 1 1 7   14  2  o 46.399  1.6964 21.689  1.4926  21.737  1.8406  21.598  2.5511  46.521  1.9782 46.277  2.7563 0.2440186      3.392722  
1 1 1 7   14  3  f 49.678  1.4785 24.823  1.4689  24.879  2.0896  24.769  2.0653  49.732  2.1009 49.624  2.0810 0.1080132      2.957077  
1 1 1 7   14  4  o 51.245  1.5257 26.454  1.5629  26.889  2.2526  26.050  2.1702  51.646  2.1808 50.844  2.1342 0.8027458      3.051310  
1 1 1 7   14  6  o 74.041  3.1598 0.0000  0.0000  ?       ?       56.180  4.6791  ?       ?      74.041  3.1598 ?              ?         
1 1 1 7   14  7  f 11.898  0.5561 1.3984  0.1314  1.2353  0.1742  1.6136  0.2002  11.105  0.7844 12.691  0.7886 -1.586611      1.112279  
1 1 1 7   14  8  o 13.561  0.6066 1.6983  0.1568  2.3611  0.2785  1.3907  0.1897  15.343  0.9074 11.779  0.8052 3.564078       1.213182  
1 1 1 7   14  9  o 12.147  0.5615 1.4709  0.1360  1.3684  0.1837  1.5953  0.2023  11.682  0.7862 12.612  0.8020 -0.9306374     1.123053  
1 1 1 7   14  10 o 22.413  0.7707 4.9967  0.3382  5.3251  0.5433  4.7889  0.4322  22.995  1.1814 21.830  0.9899 1.165653       1.541310  
1 1 1 7   14  11 o 23.156  1.0365 0.0000  0.0000  ?       ?       5.3997  0.4800  ?       ?      23.156  1.0365 ?              ?         
1 1 1 7   14  12 o 15.992  0.6404 2.5592  0.2028  2.6702  0.3121  2.4781  0.2669  16.284  0.9582 15.699  0.8501 0.5851898      1.280899  
1 1 1 7   14  13 f 4.7608  1.1987 0.2384  0.1141  0.2384  0.1141  ?       ?       4.7608  1.1987 ?       ?      ?              ?         
1 1 1 7   14  14 o 14.123  0.8503 0.0000  0.0000  ?       ?       2.0097  0.2402  ?       ?      14.123  0.8503 ?              ?         
1 1 1 7   14  15 o 4.7953  1.0375 0.1939  0.0999  0.1363  0.1159  0.3606  0.1971  3.7804  1.2837 5.8102  1.6302 -2.029829      2.074959  
1 1 1 7   14  16 o 6.4656  1.0103 0.3941  0.1150  0.3308  0.1329  0.5835  0.2299  5.5786  1.2243 7.3526  1.6073 -1.774033      2.020513  
1 1 1 7   14  17 o 6.8918  0.9239 0.6102  0.1392  1.0254  0.1810  0.0100  0.2177  10.028  0.9027 3.7553  1.6123 6.272901       1.847807  
1 1 1 7   14  18 o 7.3716  0.9273 0.5066  0.1247  0.3990  0.1464  0.7908  0.2379  6.0821  1.2461 8.6610  1.3735 -2.578930      1.854506  
1 1 1 7   14  19 o 10.018  0.7559 1.0477  0.1493  1.2558  0.2128  0.8458  0.2096  11.038  0.9638 8.9978  1.1647 2.040619       1.511718  
1 1 1 7   14  20 o 7.0967  1.4813 0.0000  0.0000  ?       ?       0.5608  0.2034  ?       ?      7.0967  1.4813 ?              ?         
1 1 1 7   14  22 o 8.4350  1.0197 0.7486  0.1720  0.7486  0.1720  ?       ?       8.4350  1.0197 ?       ?      ?              ?         
1 1 1 7   15  0  o 73.449  2.1855 54.594  3.2105  54.551  4.5396  54.637  4.5410  73.420  3.0916 73.478  3.0900 -0.5850220E-01 4.371050  
1 1 1 7   15  1  o 8.9034  0.8666 0.7936  0.1543  0.7936  0.1543  ?       ?       8.9034  0.8666 ?       ?      ?              ?         
1 1 1 7   15  2  f 53.956  1.6125 29.378  1.7401  29.248  2.4594  29.509  2.4623  53.835  2.2842 54.077  2.2766 -0.2420311     3.225022  
1 1 1 7   15  3  o 41.820  1.2616 17.456  1.0496  16.271  1.3990  18.981  1.5875  40.216  1.7394 43.423  1.8279 -3.206947      2.523272  
1 1 1 7   15  4  o 28.868  1.2496 0.0000  0.0000  ?       ?       8.3656  0.7215  ?       ?      28.868  1.2496 ?              ?         
1 1 1 7   15  5  o 28.717  1.2226 8.1318  0.6907  9.3345  1.1045  7.3595  0.8850  30.410  1.8160 27.025  1.6374 3.384483       2.445220  
1 1 1 7   15  6  o 19.097  0.8506 3.6544  0.3244  3.8847  0.4735  3.4506  0.4453  19.662  1.2041 18.531  1.2016 1.130796       1.701107  
1 1 1 7   15  7  o 16.291  0.7594 2.6693  0.2471  2.7640  0.3458  2.5704  0.3534  16.589  1.0422 15.993  1.1048 0.5959291      1.518797  
1 1 1 7   15  8  o 7.5967  0.7239 0.5619  0.1027  0.5317  0.1233  0.6305  0.1859  7.2791  0.8468 7.9143  1.1744 -0.6352210     1.447808  
1 1 1 7   15  9  o 20.210  0.8944 4.1234  0.3614  4.2243  0.5113  4.0226  0.5109  20.460  1.2496 19.961  1.2798 0.4988422      1.788726  
1 1 1 7   15  10 o 20.020  0.8971 3.9524  0.3541  4.6584  0.5614  3.4861  0.4563  21.462  1.3080 18.579  1.2281 2.883406       1.794166  
1 1 1 7   15  12 o 13.378  0.8677 0.0000  0.0000  ?       ?       1.8021  0.2322  ?       ?      13.378  0.8677 ?              ?         
1 1 1 7   15  13 o 13.667  0.9487 1.8866  0.2593  1.8866  0.2593  ?       ?       13.667  0.9487 ?       ?      ?              ?         
1 1 1 7   15  14 o 8.7660  0.7364 0.7937  0.1264  0.9577  0.1766  0.6214  0.1810  9.7267  0.9078 7.8054  1.1598 1.921380       1.472825  
1 1 1 7   15  15 o 14.479  0.8824 0.0000  0.0000  ?       ?       2.1231  0.2555  ?       ?      14.479  0.8824 ?              ?         
1 1 1 7   15  16 o 12.490  0.9330 0.0000  0.0000  ?       ?       1.5937  0.2331  ?       ?      12.490  0.9330 ?              ?         
1 1 1 7   15  17 o 8.6605  0.7832 0.7871  0.1335  0.9030  0.1839  0.6580  0.1941  9.3754  0.9808 7.9457  1.2212 1.429727       1.566326  
1 1 1 7   15  18 o 7.4705  0.9160 0.6276  0.1265  0.7230  0.1628  0.4822  0.2010  8.3734  0.9723 6.5676  1.5527 1.805730       1.832003  
1 1 1 7   15  19 o 2.7763  0.9045 -0.2558 0.1214  -0.4582 0.1564  0.0515  0.1927  1.8607  0.9363 3.6918  1.5479 -1.831044      1.809006  
1 1 1 7   15  20 o 2.7069  1.2429 -0.0939 0.1544  -0.0939 0.1544  ?       ?       2.7069  1.2429 ?       ?      ?              ?         
1 1 1 7   15  21 o 5.7115  1.0751 0.4437  0.1530  0.5961  0.1711  -0.1638 0.3417  7.4931  1.1421 3.9299  1.8218 3.563163       2.150138  
1 1 1 7   15  22 o 2.9527  0.9827 -0.1267 0.1364  -0.0202 0.1490  -0.6792 0.3393  2.9260  1.2933 2.9795  1.4800 -0.5357790E-01 1.965473  
1 1 1 7   16  0  o 47.193  1.4071 22.375  1.3248  23.348  1.9574  21.552  1.7997  48.129  2.0335 46.257  1.9453 1.872391       2.814131  
1 1 1 7   16  1  o 32.682  1.2076 10.859  0.7652  11.223  0.9787  10.287  1.2271  33.421  1.4642 31.943  1.9208 1.478525       2.415267  
1 1 1 7   16  2  o 32.829  1.0038 10.831  0.6587  10.906  0.9482  10.761  0.9159  32.936  1.4394 32.722  1.3995 0.2143097      2.007578  
1 1 1 7   16  3  o 52.617  2.2247 0.0000  0.0000  ?       ?       28.083  2.3412  ?       ?      52.617  2.2247 ?              ?         
1 1 1 7   16  4  o 13.261  0.8152 0.0000  0.0000  ?       ?       1.7626  0.2162  ?       ?      13.261  0.8152 ?              ?         
1 1 1 7   16  5  o 3.7895  0.9325 0.1226  0.0834  0.1040  0.1030  0.1580  0.1422  3.4343  1.2070 4.1448  1.4217 -0.7105229     1.864901  
1 1 1 7   16  6  o 21.080  0.9654 0.0000  0.0000  ?       ?       4.4630  0.4070  ?       ?      21.080  0.9654 ?              ?         
1 1 1 7   16  7  o 18.033  0.8781 0.0000  0.0000  ?       ?       3.2649  0.3167  ?       ?      18.033  0.8781 ?              ?         
1 1 1 7   16  8  o 9.1795  0.8189 0.8463  0.1503  0.8463  0.1503  ?       ?       9.1795  0.8189 ?       ?      ?              ?         
1 1 1 7   16  9  f 13.690  0.8663 0.0000  0.0000  ?       ?       1.8842  0.2372  ?       ?      13.690  0.8663 ?              ?         
1 1 1 7   16  10 o 20.710  0.9949 0.0000  0.0000  ?       ?       4.3225  0.4121  ?       ?      20.710  0.9949 ?              ?         
1 1 1 7   16  11 o 13.573  0.8628 1.8556  0.2342  1.8556  0.2342  ?       ?       13.573  0.8628 ?       ?      ?              ?         
1 1 1 7   16  12 o 15.708  0.6618 2.3854  0.2014  2.9352  0.3402  2.0889  0.2498  17.029  0.9989 14.387  0.8683 2.641918       1.323549  
1 1 1 7   16  13 o 19.086  0.7214 3.5527  0.2660  4.2802  0.4520  3.1674  0.3289  20.495  1.1028 17.678  0.9304 2.816622       1.442811  
1 1 1 7   16  14 o 19.123  1.4245 0.0000  0.0000  ?       ?       3.7822  0.5448  ?       ?      19.123  1.4245 ?              ?         
1 1 1 7   16  15 o 8.4184  1.4866 1.0739  0.3235  -1.1868 0.8907  1.4175  0.3472  5.2575  2.5673 11.579  1.4994 -6.321744      2.973128  
1 1 1 7   16  16 f 4.8932  1.6525 -0.1963 0.2952  -0.5575 0.8762  -0.1501 0.3135  5.8666  2.7795 3.9197  1.7881 1.946903       3.304957  
1 1 1 7   16  17 o 6.4342  2.9161 0.0693  0.8076  0.0693  0.8076  ?       ?       6.4342  2.9161 ?       ?      ?              ?         
1 1 1 7   16  19 o 8.3945  1.1493 0.7435  0.1930  0.7435  0.1930  ?       ?       8.3945  1.1493 ?       ?      ?              ?         
1 1 1 7   16  20 o 2.2558  1.1050 -0.3023 0.1684  -0.3023 0.1684  ?       ?       2.2558  1.1050 ?       ?      ?              ?         
1 1 1 7   16  21 o 2.5441  1.2412 0.0000  0.0000  ?       ?       -0.3281 0.2064  ?       ?      2.5441  1.2412 ?              ?         
1 1 1 7   17  0  o 26.909  0.8459 7.2559  0.4534  7.4299  0.6755  7.1132  0.6118  27.198  1.2417 26.621  1.1491 0.5777225      1.691804  
1 1 1 7   17  1  o 20.155  0.9070 4.0019  0.3580  3.7104  0.4554  4.4736  0.5794  19.221  1.1847 21.089  1.3736 -1.868736      1.813914  
1 1 1 7   17  2  o 45.602  1.9321 0.0000  0.0000  ?       ?       21.071  1.7622  ?       ?      45.602  1.9321 ?              ?         
1 1 1 7   17  3  o 26.303  1.1444 0.0000  0.0000  ?       ?       6.9554  0.6020  ?       ?      26.303  1.1444 ?              ?         
1 1 1 7   17  4  o 16.947  0.6485 2.7909  0.2131  3.2564  0.3572  2.5336  0.2656  18.004  0.9921 15.891  0.8356 2.112624       1.297091  
1 1 1 7   17  5  o 10.713  0.7973 1.1373  0.1501  1.1184  0.1740  1.1924  0.2967  10.557  0.8242 10.869  1.3651 -0.3116493     1.594612  
1 1 1 7   17  6  o 36.952  2.2881 0.0000  0.0000  ?       ?       14.111  1.6910  ?       ?      36.952  2.2881 ?              ?         
1 1 1 7   17  7  o 23.481  1.3442 5.6949  0.6195  4.4180  0.8681  7.0198  0.8842  20.716  2.0953 26.246  1.6845 -5.530291      2.688431  
1 1 1 7   17  8  o 27.997  1.5276 7.0552  0.7966  4.9367  0.9488  12.118  1.4667  21.809  2.1752 34.186  2.1453 -12.37680      3.055122  
1 1 1 7   17  9  o 20.189  1.2843 4.0648  0.4736  4.5277  0.8891  3.8814  0.5597  20.857  2.1314 19.522  1.4334 1.334770       2.568581  
1 1 1 7   17  10 o 14.894  1.6416 3.5335  0.3649  0.6775  0.6999  4.5993  0.4275  8.4530  3.1266 21.335  1.0020 -12.88232      3.283255  
1 1 1 7   17  11 o 20.616  0.9853 0.0000  0.0000  ?       ?       4.3058  0.4063  ?       ?      20.616  0.9853 ?              ?         
1 1 1 7   17  12 o 15.161  0.6582 2.2462  0.1951  2.7443  0.3199  1.9513  0.2462  16.441  0.9729 13.881  0.8867 2.559902       1.316387  
1 1 1 7   17  13 o 13.626  0.8864 0.0000  0.0000  ?       ?       1.8838  0.2416  ?       ?      13.626  0.8864 ?              ?         
1 1 1 7   17  14 o 23.459  0.8547 5.5851  0.3900  6.2672  0.6438  5.1898  0.4901  24.485  1.3147 22.432  1.0925 2.052715       1.709356  
1 1 1 7   17  15 o 5.3740  2.1006 0.0000  0.0000  ?       ?       0.2413  0.3269  ?       ?      5.3740  2.1006 ?              ?         
1 1 1 7   17  16 o 7.7139  1.0890 0.6187  0.1680  0.6187  0.1680  ?       ?       7.7139  1.0890 ?       ?      ?              ?         
1 1 1 7   17  17 o 6.9975  1.4509 0.0000  0.0000  ?       ?       0.5441  0.1962  ?       ?      6.9975  1.4509 ?              ?         
1 1 1 7   17  18 o 4.2932  1.6345 0.0000  0.0000  ?       ?       0.1673  0.1947  ?       ?      4.2932  1.6345 ?              ?         
1 1 1 7   17  19 o 9.1925  1.1827 0.0000  0.0000  ?       ?       0.9027  0.2174  ?       ?      9.1925  1.1827 ?              ?         
1 1 1 7   17  20 o 2.1074  1.0411 -0.3331 0.1611  -0.3331 0.1611  ?       ?       2.1074  1.0411 ?       ?      ?              ?         
1 1 1 7   18  0  o 14.467  0.5929 2.0664  0.1685  2.2654  0.2694  1.9386  0.2159  15.027  0.8964 13.907  0.7762 1.120391       1.185704  
1 1 1 7   18  1  o 40.990  1.7390 0.0000  0.0000  ?       ?       17.030  1.4256  ?       ?      40.990  1.7390 ?              ?         
1 1 1 7   18  2  f 29.893  1.2983 0.0000  0.0000  ?       ?       9.0079  0.7762  ?       ?      29.893  1.2983 ?              ?         
1 1 1 7   18  3  o 4.7270  1.4264 0.0000  0.0000  ?       ?       0.2276  0.1461  ?       ?      4.7270  1.4264 ?              ?         
1 1 1 7   18  4  o 12.213  0.7979 0.0000  0.0000  ?       ?       1.4977  0.1949  ?       ?      12.213  0.7979 ?              ?         
1 1 1 7   18  5  o 39.193  1.6895 0.0000  0.0000  ?       ?       15.654  1.3243  ?       ?      39.193  1.6895 ?              ?         
1 1 1 7   18  6  o 12.347  0.6202 1.5300  0.1529  1.5950  0.2246  1.4739  0.2087  12.590  0.8920 12.105  0.8620 0.4850798      1.240431  
1 1 1 7   18  7  o 26.059  1.1689 0.0000  0.0000  ?       ?       6.8677  0.6092  ?       ?      26.059  1.1689 ?              ?         
1 1 1 7   18  8  o 8.5885  1.0566 0.0000  0.0000  ?       ?       0.7457  0.1815  ?       ?      8.5885  1.0566 ?              ?         
1 1 1 7   18  9  o 29.026  1.2949 0.0000  0.0000  ?       ?       8.5965  0.7517  ?       ?      29.026  1.2949 ?              ?         
1 1 1 7   18  10 o 8.9423  1.0338 0.0000  0.0000  ?       ?       0.8126  0.1849  ?       ?      8.9423  1.0338 ?              ?         
1 1 1 7   18  11 o 22.485  0.8287 5.0360  0.3575  5.6355  0.6108  4.7237  0.4408  23.418  1.3042 21.552  1.0227 1.866222       1.657344  
1 1 1 7   18  12 o 12.195  0.6373 1.4600  0.1526  1.1968  0.1956  1.8694  0.2440  10.840  0.9022 13.549  0.9003 -2.708471      1.274561  
1 1 1 7   18  13 o 14.526  0.9445 2.1644  0.2744  2.1644  0.2744  ?       ?       14.526  0.9445 ?       ?      ?              ?         
1 1 1 7   18  14 o 3.2384  0.9881 -0.0192 0.1227  0.0778  0.1508  -0.2097 0.2113  3.5454  1.4144 2.9315  1.3801 0.6139195      1.976151  
1 1 1 7   18  16 o 13.578  0.7370 1.6977  0.1881  2.7348  0.3423  1.2489  0.2252  16.198  1.0567 10.958  1.0275 5.240093       1.473906  
1 1 1 7   18  17 o 5.8806  1.6704 0.0000  0.0000  ?       ?       0.4039  0.2057  ?       ?      5.8806  1.6704 ?              ?         
1 1 1 7   18  18 o 7.3941  1.0017 0.6176  0.1400  0.6336  0.1775  0.5913  0.2278  7.6959  1.1534 7.0923  1.6380 0.6035457      2.003319  
1 1 1 7   19  0  o 18.821  0.8906 0.0000  0.0000  ?       ?       3.5571  0.3353  ?       ?      18.821  0.8906 ?              ?         
1 1 1 7   19  1  o 21.042  0.9645 0.0000  0.0000  ?       ?       4.4529  0.4059  ?       ?      21.042  0.9645 ?              ?         
1 1 1 7   19  2  o 14.070  0.8092 0.0000  0.0000  ?       ?       1.9883  0.2277  ?       ?      14.070  0.8092 ?              ?         
1 1 1 7   19  3  o 26.512  1.1679 0.0000  0.0000  ?       ?       7.0946  0.6192  ?       ?      26.512  1.1679 ?              ?         
1 1 1 7   19  4  o 35.514  1.1130 12.798  0.7885  11.947  1.0696  13.812  1.1669  34.231  1.5623 36.796  1.5857 -2.565548      2.225977  
1 1 1 7   19  5  o 23.980  1.0837 0.0000  0.0000  ?       ?       5.8061  0.5197  ?       ?      23.980  1.0837 ?              ?         
1 1 1 7   19  7  o 18.251  0.7033 3.3278  0.2529  3.6008  0.3991  3.1446  0.3270  18.855  1.0583 17.646  0.9264 1.208786       1.406529  
1 1 1 7   19  9  o 24.698  1.1285 0.0000  0.0000  ?       ?       6.2255  0.5574  ?       ?      24.698  1.1285 ?              ?         
1 1 1 7   19  10 o 12.784  0.6714 1.5973  0.1683  2.0241  0.2723  1.3338  0.2140  14.109  0.9651 11.459  0.9337 2.649823       1.342828  
1 1 1 7   19  11 o 18.647  0.7309 3.4704  0.2647  3.9976  0.4406  3.1725  0.3312  19.681  1.1193 17.613  0.9401 2.067411       1.461765  
1 1 1 7   19  12 o 9.5922  3.5644 1.2820  0.9117  1.2820  0.9117  ?       ?       9.5922  3.5644 ?       ?      ?              ?         
1 1 1 7   19  13 o 4.9809  0.8498 0.2455  0.1375  0.5604  0.1608  -0.6111 0.2652  7.3465  1.0944 2.6153  1.3003 4.731201       1.699545  
1 1 1 7   19  14 f 13.588  1.0420 1.9161  0.2832  1.9161  0.2832  ?       ?       13.588  1.0420 ?       ?      ?              ?         
1 1 1 7   19  15 o 8.1710  1.0511 0.8367  0.1667  1.3417  0.2269  0.2447  0.2457  11.368  0.9982 4.9738  1.8501 6.394498       2.102203  
1 1 1 7   19  16 o 3.6196  1.4942 0.0711  0.1753  0.0711  0.1753  ?       ?       3.6196  1.4942 ?       ?      ?              ?         
1 1 1 7   20  1  o 34.184  1.0720 11.775  0.7247  12.673  1.1270  11.142  0.9463  35.251  1.5986 33.118  1.4287 2.132725       2.144009  
1 1 1 7   20  2  o 32.168  1.3923 0.0000  0.0000  ?       ?       10.507  0.8958  ?       ?      32.168  1.3923 ?              ?         
1 1 1 7   20  3  o 24.779  1.1130 0.0000  0.0000  ?       ?       6.2079  0.5516  ?       ?      24.779  1.1130 ?              ?         
1 1 1 7   20  4  o 19.347  0.9753 0.0000  0.0000  ?       ?       3.7779  0.3774  ?       ?      19.347  0.9753 ?              ?         
1 1 1 7   20  5  o 12.596  0.8569 1.6000  0.2159  1.6000  0.2159  ?       ?       12.596  0.8569 ?       ?      ?              ?         
1 1 1 7   20  6  o 17.154  0.8115 2.9972  0.2781  3.0150  0.3851  2.9778  0.4020  17.215  1.1185 17.093  1.1760 0.1216736      1.622925  
1 1 1 7   20  7  o 7.0292  0.9056 0.4257  0.1169  0.2506  0.1382  0.8649  0.2189  4.8627  1.3654 9.1958  1.1901 -4.333103      1.811234  
1 1 1 7   20  8  o 29.797  1.3377 9.4073  0.7969  9.6411  1.1472  9.1893  1.1077  30.145  1.9029 29.450  1.8807 0.6951580      2.675457  
1 1 1 7   20  9  o 20.297  1.0201 0.0000  0.0000  ?       ?       4.2229  0.4141  ?       ?      20.297  1.0201 ?              ?         
1 1 1 7   20  10 o 12.805  0.6697 1.6815  0.1714  1.5990  0.2399  1.7676  0.2450  12.479  0.9611 13.131  0.9328 -0.6513615     1.339335  
1 1 1 7   20  11 o 20.491  0.7617 4.3418  0.3110  4.2208  0.4560  4.4470  0.4253  20.193  1.1292 20.790  1.0227 -0.5974731     1.523486  
1 1 1 7   20  13 o 15.373  0.7140 2.3856  0.2160  1.9020  0.2822  3.0706  0.3358  13.522  1.0434 17.224  0.9749 -3.701480      1.427982  
1 1 1 7   20  14 f 15.906  0.7400 2.5577  0.2299  3.0255  0.3777  2.2824  0.2897  16.982  1.1119 14.829  0.9768 2.152799       1.480011  
1 1 1 7   20  15 o 11.860  1.0044 1.4654  0.2382  1.4654  0.2382  ?       ?       11.860  1.0044 ?       ?      ?              ?         
1 1 1 7   20  16 o 11.348  1.0996 1.4510  0.2019  1.4478  0.2311  1.4611  0.4153  11.741  0.9841 10.954  1.9668 0.7867165      2.199269  
1 1 1 7   21  0  o 39.713  1.2309 16.056  0.9697  17.265  1.4880  15.164  1.2783  40.955  1.8166 38.472  1.6614 2.483898       2.461788  
1 1 1 7   21  1  o 16.747  0.8759 0.0000  0.0000  ?       ?       2.8254  0.2934  ?       ?      16.747  0.8759 ?              ?         
1 1 1 7   21  2  o 5.0501  1.4607 0.0000  0.0000  ?       ?       0.2665  0.1559  ?       ?      5.0501  1.4607 ?              ?         
1 1 1 7   21  4  o 15.748  0.6645 2.5143  0.2089  2.4636  0.3033  2.5600  0.2881  15.589  0.9726 15.906  0.9057 -0.3163891     1.329066  
1 1 1 7   21  6  o 19.172  0.9859 0.0000  0.0000  ?       ?       3.7356  0.3781  ?       ?      19.172  0.9859 ?              ?         
1 1 1 7   21  7  o 19.118  0.9910 0.0000  0.0000  ?       ?       3.7369  0.3789  ?       ?      19.118  0.9910 ?              ?         
1 1 1 7   21  8  o 15.512  0.6908 2.3633  0.2080  2.9154  0.3495  2.0606  0.2588  16.829  1.0383 14.195  0.9115 2.634018       1.381646  
1 1 1 7   21  9  o 11.934  0.9331 1.4574  0.2227  1.4574  0.2227  ?       ?       11.934  0.9331 ?       ?      ?              ?         
1 1 1 7   21  10 o 15.697  1.5170 0.0000  0.0000  ?       ?       2.6487  0.4762  ?       ?      15.697  1.5170 ?              ?         
1 1 1 7   21  11 f 14.293  1.6918 1.2364  0.3375  5.1529  1.0674  0.8014  0.3557  20.416  2.6141 8.1707  2.1482 12.24484       3.383558  
1 1 1 7   21  12 o 4.6852  1.5446 -0.1952 0.3389  -2.1412 0.9472  0.0904  0.3629  4.5343  2.2848 4.8360  2.0792 -0.3017025     3.089245  
1 1 1 7   21  13 o 15.739  1.8254 2.8951  0.4548  3.9113  1.0149  2.6398  0.5087  16.184  3.2500 15.293  1.6631 0.8908873      3.650797  
1 1 1 7   21  14 o 4.5028  1.5327 0.2188  0.1653  0.2188  0.1653  ?       ?       4.5028  1.5327 ?       ?      ?              ?         
1 1 1 7   21  15 o 5.1446  1.5192 0.3053  0.1670  0.3053  0.1670  ?       ?       5.1446  1.5192 ?       ?      ?              ?         
1 1 1 7   22  0  o 4.4018  1.4225 0.1939  0.1425  0.1939  0.1425  ?       ?       4.4018  1.4225 ?       ?      ?              ?         
1 1 1 7   22  1  o 17.933  0.9109 0.0000  0.0000  ?       ?       3.2530  0.3267  ?       ?      17.933  0.9109 ?              ?         
1 1 1 7   22  2  o 7.8648  1.0101 0.6284  0.1589  0.6284  0.1589  ?       ?       7.8648  1.0101 ?       ?      ?              ?         
1 1 1 7   22  3  o 12.005  1.6054 0.0000  0.0000  ?       ?       1.5014  0.3855  ?       ?      12.005  1.6054 ?              ?         
1 1 1 7   22  4  o 15.580  1.4796 2.4680  0.4054  2.9391  0.8165  2.3139  0.4670  16.267  2.5096 14.893  1.5680 1.374124       2.959155  
1 1 1 7   22  5  o 12.349  1.7130 2.2107  0.4505  0.3486  0.7480  3.2707  0.5643  7.1463  3.0254 17.553  1.6076 -10.40642      3.425997  
1 1 1 7   22  6  o 9.7860  3.3142 1.2917  0.7728  1.2917  0.7728  ?       ?       9.7860  3.3142 ?       ?      ?              ?         
1 1 1 7   22  7  o 11.678  0.9574 1.3977  0.2236  1.3977  0.2236  ?       ?       11.678  0.9574 ?       ?      ?              ?         
1 1 1 7   22  8  o 6.1337  0.8837 0.3287  0.1188  0.0475  0.1486  0.8283  0.1980  3.3369  1.3764 8.9305  1.1087 -5.593564      1.767446  
1 1 1 7   22  9  o 11.099  0.6890 1.2715  0.1529  1.2824  0.2141  1.2601  0.2184  11.153  0.9597 11.045  0.9888 0.1076403      1.377950  
1 1 1 7   22  10 o 9.4803  0.7426 0.9093  0.1386  0.7898  0.1777  1.0947  0.2213  8.7192  1.0192 10.241  1.0804 -1.522236      1.485255  
1 1 1 7   22  11 o 8.4551  0.9417 0.7940  0.1496  1.0067  0.2089  0.5698  0.2145  9.8134  1.0642 7.0968  1.5539 2.716579       1.883352  
1 1 1 7   22  12 o 5.2477  1.7292 0.0000  0.0000  ?       ?       0.3090  0.2104  ?       ?      5.2477  1.7292 ?              ?         
1 1 1 7   22  13 o 2.9506  1.3292 -0.0509 0.1653  -0.0509 0.1653  ?       ?       2.9506  1.3292 ?       ?      ?              ?         
1 1 1 7   23  0  o 6.2285  1.2865 0.4122  0.1548  0.4122  0.1548  ?       ?       6.2285  1.2865 ?       ?      ?              ?         
1 1 1 7   23  1  o 16.828  0.9667 2.8768  0.3254  2.8768  0.3254  ?       ?       16.828  0.9667 ?       ?      ?              ?         
1 1 1 7   23  2  o 16.241  0.9531 0.0000  0.0000  ?       ?       2.6881  0.3096  ?       ?      16.241  0.9531 ?              ?         
1 1 1 7   23  3  o 17.419  0.9380 0.0000  0.0000  ?       ?       3.1024  0.3268  ?       ?      17.419  0.9380 ?              ?         
1 1 1 7   23  4  o 3.5411  1.4962 0.0000  0.0000  ?       ?       0.0304  0.1824  ?       ?      3.5411  1.4962 ?              ?         
1 1 1 7   23  5  o 8.3628  1.2079 0.0000  0.0000  ?       ?       0.7266  0.2020  ?       ?      8.3628  1.2079 ?              ?         
1 1 1 7   23  6  o 2.6859  1.2501 -0.1312 0.1630  -0.1312 0.1630  ?       ?       2.6859  1.2501 ?       ?      ?              ?         
1 1 1 7   23  7  o 7.9308  0.8922 0.6720  0.1356  0.6786  0.1768  0.6626  0.2114  8.0771  1.0945 7.7845  1.4094 0.2925520      1.784458  
1 1 1 7   23  8  o 9.4830  0.8986 0.9733  0.1542  1.4542  0.2277  0.5656  0.2097  11.859  0.9600 7.1073  1.5193 4.751418       1.797227  
1 1 1 7   23  9  o 2.7027  1.3008 0.0000  0.0000  ?       ?       -0.2739 0.2068  ?       ?      2.7027  1.3008 ?              ?         
1 1 1 7   23  10 o 6.9826  3.1380 0.5435  0.9157  0.5435  0.9157  ?       ?       6.9826  3.1380 ?       ?      ?              ?         
1 1 1 7   23  11 o 2.9429  1.3141 -0.0381 0.1583  -0.0381 0.1583  ?       ?       2.9429  1.3141 ?       ?      ?              ?         
1 1 1 7   24  0  o 14.531  0.6699 2.1334  0.1922  2.3222  0.3015  2.0043  0.2493  15.047  1.0020 14.016  0.8895 1.030596       1.339874  
1 1 1 7   24  1  o 17.226  0.9491 0.0000  0.0000  ?       ?       3.0432  0.3270  ?       ?      17.226  0.9491 ?              ?         
1 1 1 7   24  2  o 6.4554  0.9314 0.4358  0.1284  0.8356  0.1919  0.1113  0.1728  8.9996  1.0660 3.9113  1.5277 5.088237       1.862857  
1 1 1 7   24  3  o 10.448  0.9941 1.1221  0.2077  1.1221  0.2077  ?       ?       10.448  0.9941 ?       ?      ?              ?         
1 1 1 7   24  4  o 3.9701  1.6035 0.0000  0.0000  ?       ?       0.0973  0.1971  ?       ?      3.9701  1.6035 ?              ?         
1 1 1 7   24  5  o 7.4211  1.4512 0.0000  0.0000  ?       ?       0.6063  0.2077  ?       ?      7.4211  1.4512 ?              ?         
1 1 1 7   24  6  f 2.3825  1.1465 -0.2204 0.1606  -0.2204 0.1606  ?       ?       2.3825  1.1465 ?       ?      ?              ?         
1 1 1 7   24  7  o 12.415  0.9839 1.4705  0.2156  2.7745  0.3753  0.8286  0.2633  16.242  1.1554 8.5875  1.5930 7.654906       1.967860  
1 1 1 7   24  8  o 5.8618  0.9332 0.0503  0.1575  -0.3861 0.1909  0.9802  0.2787  2.3061  1.1378 9.4175  1.4795 -7.111480      1.866430  
1 1 1 7   24  9  o 3.9489  1.0246 0.0030  0.1447  0.3363  0.1931  -0.4247 0.2187  5.4074  1.6415 2.4904  1.2265 2.916918       2.049153  
1 1 1 7   24  10 o 5.4166  1.7327 0.0000  0.0000  ?       ?       0.3445  0.2118  ?       ?      5.4166  1.7327 ?              ?         
1 1 1 7   25  0  o 19.848  0.9538 4.0182  0.3719  4.8689  0.5987  3.4837  0.4746  21.472  1.3942 18.224  1.3020 3.247496       1.907586  
1 1 1 7   25  1  o 18.661  0.9147 3.6699  0.3408  3.6168  0.4666  3.7306  0.4988  18.542  1.2583 18.779  1.3280 -0.2366734     1.829431  
1 1 1 7   25  2  o 12.345  0.9826 0.0000  0.0000  ?       ?       1.5734  0.2426  ?       ?      12.345  0.9826 ?              ?         
1 1 1 7   25  4  o 9.2384  1.2432 0.0000  0.0000  ?       ?       0.9034  0.2297  ?       ?      9.2384  1.2432 ?              ?         
1 1 1 7   25  5  o 3.2874  1.0084 -0.0234 0.1299  0.0809  0.1676  -0.1803 0.2057  3.6476  1.4766 2.9273  1.3739 0.7202401      2.016892  
1 1 1 7   25  7  o 10.704  1.0896 1.2090  0.2333  1.2090  0.2333  ?       ?       10.704  1.0896 ?       ?      ?              ?         
1 1 1 7   25  8  f 8.6534  1.0302 0.8115  0.1654  1.4639  0.2599  0.3679  0.2144  11.732  1.1079 5.5753  1.7373 6.156202       2.060487  
1 1 1 7   26  0  o 10.130  1.0329 0.0000  0.0000  ?       ?       1.0659  0.2093  ?       ?      10.130  1.0329 ?              ?         
1 1 1 7   26  1  o 4.9164  1.6708 0.0000  0.0000  ?       ?       0.2586  0.1964  ?       ?      4.9164  1.6708 ?              ?         
1 1 1 7   26  2  o 6.4151  2.2402 0.0000  0.0000  ?       ?       0.4850  0.3545  ?       ?      6.4151  2.2402 ?              ?         
1 1 1 7   26  3  o 4.9907  1.5512 -0.0022 0.3349  -1.9000 0.8576  0.3393  0.3638  4.3065  2.1708 5.6750  2.2164 -1.368520      3.102375  
1 1 1 7   26  4  o 11.397  1.5742 2.1505  0.4496  -0.1882 0.8066  3.2046  0.5415  5.7853  2.7163 17.008  1.5919 -11.22270      3.148437  
1 1 1 7   26  5  o 4.6488  1.5931 -0.1401 0.2049  0.3467  0.7765  -0.1765 0.2125  6.3382  2.8667 2.9594  1.3905 3.378822       3.186177  
1 1 1 7   26  6  o 13.405  1.0399 1.8981  0.2788  1.8981  0.2788  ?       ?       13.405  1.0399 ?       ?      ?              ?         
1 1 1 7   27  0  o 7.1759  0.9522 0.5176  0.1341  0.2085  0.1693  1.0380  0.2197  4.4441  1.5485 9.9077  1.1085 -5.463628      1.904400  
1 1 1 7   27  1  o 10.106  1.1131 0.0000  0.0000  ?       ?       1.0759  0.2250  ?       ?      10.106  1.1131 ?              ?         
1 1 1 7   27  3  o 2.5015  1.2038 -0.2286 0.1771  -0.2286 0.1771  ?       ?       2.5015  1.2038 ?       ?      ?              ?         
1 1 1 7   27  4  o 7.3729  1.0473 0.6261  0.1561  1.0275  0.2290  0.2782  0.2132  9.7813  1.1708 4.9645  1.7369 4.816774       2.094697  
1 1 1 7   28  0  o 8.9729  1.3042 0.0000  0.0000  ?       ?       0.8762  0.2340  ?       ?      8.9729  1.3042 ?              ?         
1 1 1 7   28  1  o 8.4112  1.6028 0.0000  0.0000  ?       ?       0.8221  0.2599  ?       ?      8.4112  1.6028 ?              ?         
1 1 1 8   -33 0  o 6.0001  1.4625 0.3913  0.1941  0.6033  0.3752  0.3138  0.2269  6.7769  2.3094 5.2232  1.7951 1.553687       2.925018  
1 1 1 8   -33 1  o 6.2112  1.3177 0.5118  0.1957  0.1747  0.3571  0.6565  0.2339  4.9288  2.0887 7.4935  1.6070 -2.564725      2.635362  
1 1 1 8   -33 2  o 10.034  1.1189 0.8671  0.1887  1.8354  0.4270  0.6320  0.2104  12.625  1.6912 7.4435  1.4656 5.181967       2.237844  
1 1 1 8   -33 3  o 4.8266  1.3265 0.0295  0.1679  0.5779  0.3650  -0.1175 0.1890  6.7118  2.2776 2.9414  1.3603 3.770326       2.652913  
1 1 1 8   -33 4  o 7.5842  1.1615 0.8221  0.1957  0.0931  0.3482  1.1585  0.2365  4.7029  2.0296 10.465  1.1301 -5.762569      2.323018  
1 1 1 8   -33 5  o 8.6494  1.0788 0.8849  0.1726  0.5970  0.2644  1.0987  0.2278  7.0886  1.8469 10.210  1.1157 -3.121615      2.157683  
1 1 1 8   -33 6  o 6.1241  1.6618 0.0000  0.0000  ?       ?       0.4339  0.2087  ?       ?      6.1241  1.6618 ?              ?         
1 1 1 8   -33 7  o 7.7071  1.0428 0.6346  0.1557  0.8374  0.2468  0.5005  0.2007  8.7853  1.4046 6.6289  1.5417 2.156437       2.085655  
1 1 1 8   -33 8  o 4.3316  1.1664 0.1655  0.1461  0.0413  0.2303  0.2492  0.1890  3.8706  1.6599 4.7926  1.6391 -0.9219859     2.332810  
1 1 1 8   -33 9  o 12.949  1.0983 1.7733  0.2844  1.7733  0.2844  ?       ?       12.949  1.0983 ?       ?      ?              ?         
1 1 1 8   -33 10 o 7.7308  1.4579 0.6789  0.2172  0.6789  0.2172  ?       ?       7.7308  1.4579 ?       ?      ?              ?         
1 1 1 8   -33 11 f 2.8830  1.3638 -0.1969 0.2102  -0.1969 0.2102  ?       ?       2.8830  1.3638 ?       ?      ?              ?         
1 1 1 8   -33 12 o 3.0251  1.3231 0.0000  0.0000  ?       ?       -0.0061 0.1519  ?       ?      3.0251  1.3231 ?              ?         
1 1 1 8   -33 13 o 5.9499  0.8703 0.3126  0.1474  -0.2489 0.2061  0.9007  0.2110  2.7218  1.3072 9.1780  1.1494 -6.456144      1.740635  
1 1 1 8   -33 14 o 3.3685  1.4974 -0.0254 0.2035  -0.0254 0.2035  ?       ?       3.3685  1.4974 ?       ?      ?              ?         
1 1 1 8   -32 0  f 8.1380  1.8091 0.7859  0.2867  0.7859  0.2867  ?       ?       8.1380  1.8091 ?       ?      ?              ?         
1 1 1 8   -32 1  o 4.2315  1.6167 0.0000  0.0000  ?       ?       0.1592  0.1910  ?       ?      4.2315  1.6167 ?              ?         
1 1 1 8   -32 2  o 18.920  0.8949 3.6074  0.3223  3.1931  0.3909  4.4860  0.5693  17.437  1.1210 20.402  1.3952 -2.964779      1.789735  
1 1 1 8   -32 3  o 19.479  1.1147 3.9779  0.4343  3.9779  0.4343  ?       ?       19.479  1.1147 ?       ?      ?              ?         
1 1 1 8   -32 4  o 11.390  1.5909 1.4240  0.3624  1.4240  0.3624  ?       ?       11.390  1.5909 ?       ?      ?              ?         
1 1 1 8   -32 5  o 2.8592  1.3590 0.0000  0.0000  ?       ?       -0.2254 0.2110  ?       ?      2.8592  1.3590 ?              ?         
1 1 1 8   -32 6  o 7.9098  1.0579 0.7015  0.1607  0.6138  0.2453  0.7675  0.2127  7.3102  1.7073 8.5094  1.2496 -1.199204      2.115786  
1 1 1 8   -32 7  o 5.2220  1.2076 0.2992  0.1429  0.3130  0.2286  0.2903  0.1830  5.3304  1.8027 5.1137  1.6074 0.2167263      2.415257  
1 1 1 8   -32 8  o 8.0712  0.9323 0.7087  0.1452  0.6583  0.2171  0.7494  0.1953  7.7011  1.4625 8.4413  1.1567 -0.7402072     1.864674  
1 1 1 8   -32 9  o 10.126  1.9796 1.2070  0.3866  1.2070  0.3866  ?       ?       10.126  1.9796 ?       ?      ?              ?         
1 1 1 8   -32 10 o 5.1299  1.7113 -0.1034 0.3530  -0.0200 0.3805  -0.6198 0.9464  4.5692  2.0388 5.6905  2.7490 -1.121262      3.422527  
1 1 1 8   -32 11 o 7.8205  1.9167 0.8695  0.3540  0.9447  0.3830  0.4289  0.9270  8.6890  2.2005 6.9520  3.1389 1.736928       3.833378  
1 1 1 8   -32 12 o 6.2967  1.6492 0.4543  0.3641  0.8237  0.3903  -2.0234 1.0109  7.9370  2.3162 4.6563  2.3483 3.280759       3.298375  
1 1 1 8   -32 13 o 6.7111  2.0085 0.2875  0.2230  0.2392  0.2283  1.2909  1.0408  4.8397  1.7866 8.5824  3.5979 -3.742681      4.017004  
1 1 1 8   -32 14 o 7.7226  3.3878 0.0000  0.0000  ?       ?       0.8002  1.0020  ?       ?      7.7226  3.3878 ?              ?         
1 1 1 8   -32 15 o 4.3588  1.6622 0.1827  0.2016  0.1827  0.2016  ?       ?       4.3588  1.6622 ?       ?      ?              ?         
1 1 1 8   -32 16 o 6.1575  2.9434 0.0000  0.0000  ?       ?       -0.0531 1.0149  ?       ?      6.1575  2.9434 ?              ?         
1 1 1 8   -32 17 o 11.479  4.0533 0.0000  0.0000  ?       ?       2.9609  1.1634  ?       ?      11.479  4.0533 ?              ?         
1 1 1 8   -31 0  o 13.900  0.8782 1.8630  0.2328  1.3278  0.2866  2.9027  0.3994  11.194  1.2800 16.606  1.2026 -5.411571      1.756363  
1 1 1 8   -31 1  o 14.295  1.1369 2.1362  0.3251  2.1362  0.3251  ?       ?       14.295  1.1369 ?       ?      ?              ?         
1 1 1 8   -31 2  o 4.7442  1.1443 0.1204  0.1945  -1.0262 0.4025  0.4700  0.2222  3.0609  1.5305 6.4274  1.7016 -3.366492      2.288642  
1 1 1 8   -31 3  o 7.7157  1.7071 0.8274  0.3958  1.2150  0.4248  -1.7289 1.0908  10.116  2.1626 5.3152  2.6420 4.801036       3.414229  
1 1 1 8   -31 4  o 8.4641  2.1154 -0.0189 0.3312  -0.3074 0.3480  2.7398  1.0763  3.7405  1.7640 13.188  3.8454 -9.447019      4.230744  
1 1 1 8   -31 5  o 3.8168  1.5728 0.0000  0.0000  ?       ?       0.0720  0.1938  ?       ?      3.8168  1.5728 ?              ?         
1 1 1 8   -31 6  o 6.3244  0.9348 0.3064  0.1486  0.9722  0.2411  -0.1017 0.1887  9.6102  1.2542 3.0386  1.3865 6.571581       1.869572  
1 1 1 8   -31 7  o 6.0468  1.1221 0.4270  0.1536  0.1497  0.2343  0.6359  0.2033  4.4591  1.7681 7.6345  1.3823 -3.175392      2.244282  
1 1 1 8   -31 8  o 9.5341  1.3215 0.9623  0.2520  0.9623  0.2520  ?       ?       9.5341  1.3215 ?       ?      ?              ?         
1 1 1 8   -31 10 o 2.4143  1.1720 0.0000  0.0000  ?       ?       -0.2832 0.1782  ?       ?      2.4143  1.1720 ?              ?         
1 1 1 8   -31 11 f 3.6280  1.0263 -0.0713 0.1354  0.2531  0.2041  -0.3264 0.1810  4.9093  1.7012 2.3467  1.1486 2.562585       2.052591  
1 1 1 8   -31 12 o 3.4977  1.5377 -0.0185 0.2074  -0.0185 0.2074  ?       ?       3.4977  1.5377 ?       ?      ?              ?         
1 1 1 8   -31 13 o 10.338  1.0856 0.0000  0.0000  ?       ?       1.1166  0.2244  ?       ?      10.338  1.0856 ?              ?         
1 1 1 8   -31 14 o 7.9826  1.0513 0.7233  0.1578  0.6125  0.2521  0.7946  0.2023  7.2763  1.7511 8.6890  1.1639 -1.412634      2.102591  
1 1 1 8   -31 15 o 5.6971  1.0865 0.3769  0.1521  0.0393  0.2345  0.6222  0.1998  3.9008  1.6740 7.4934  1.3856 -3.592623      2.173046  
1 1 1 8   -31 16 o 8.7843  0.9615 0.8526  0.1611  0.8189  0.2513  0.8762  0.2100  8.4923  1.5360 9.0764  1.1569 -0.5840960     1.922948  
1 1 1 8   -31 17 o 3.2255  0.9953 -0.0606 0.1350  -0.3476 0.2259  0.0987  0.1683  2.7048  1.3151 3.7462  1.4944 -1.041377      1.990648  
1 1 1 8   -31 18 o 6.1576  1.1013 0.4298  0.1344  0.5355  0.2125  0.3593  0.1735  6.7556  1.5962 5.5595  1.5178 1.196070       2.202662  
1 1 1 8   -31 19 o 6.8086  0.8423 0.3913  0.1557  -0.2705 0.2061  1.2731  0.2378  2.6683  1.2876 10.949  1.0861 -8.280724      1.684531  
1 1 1 8   -30 0  o 8.3900  1.0749 0.7189  0.1646  0.9395  0.2957  0.6198  0.1982  9.2102  1.6664 7.5697  1.3584 1.640565       2.149876  
1 1 1 8   -30 1  o 20.832  0.8834 4.3835  0.3551  4.0179  0.4399  5.0667  0.6014  19.711  1.1160 21.952  1.3699 -2.240993      1.766897  
1 1 1 8   -30 2  o 8.8226  1.6327 0.8549  0.2773  0.8549  0.2773  ?       ?       8.8226  1.6327 ?       ?      ?              ?         
1 1 1 8   -30 3  o 6.4383  1.1538 0.3683  0.1468  0.7739  0.2725  0.2025  0.1743  8.3553  1.6900 4.5214  1.5714 3.833841       2.307682  
1 1 1 8   -30 4  o 22.584  1.6042 5.4652  0.7246  5.4652  0.7246  ?       ?       22.584  1.6042 ?       ?      ?              ?         
1 1 1 8   -30 5  o 11.365  0.9082 1.2980  0.1947  1.5159  0.3472  1.1981  0.2352  11.963  1.4513 10.767  1.0922 1.196658       1.816320  
1 1 1 8   -30 6  o 3.1372  1.0441 -0.2884 0.1556  -0.0254 0.2715  -0.4171 0.1899  4.0012  1.7593 2.2733  1.1249 1.727869       2.088160  
1 1 1 8   -30 7  o 8.9748  1.1403 0.0000  0.0000  ?       ?       0.8344  0.2047  ?       ?      8.9748  1.1403 ?              ?         
1 1 1 8   -30 8  o 6.5719  1.0765 0.4961  0.1440  0.3007  0.2243  0.6333  0.1879  5.3365  1.7853 7.8073  1.2035 -2.470825      2.153096  
1 1 1 8   -30 9  o 9.1135  0.9020 0.9103  0.1529  0.6931  0.2314  1.0785  0.2037  7.9763  1.5058 10.251  0.9935 -2.274461      1.804045  
1 1 1 8   -30 10 o 2.9627  1.3888 -0.1871 0.2077  -0.1871 0.2077  ?       ?       2.9627  1.3888 ?       ?      ?              ?         
1 1 1 8   -30 11 o 4.2608  1.5424 0.0000  0.0000  ?       ?       0.1701  0.1694  ?       ?      4.2608  1.5424 ?              ?         
1 1 1 8   -30 12 o 8.0249  1.2144 0.6751  0.1949  0.6751  0.1949  ?       ?       8.0249  1.2144 ?       ?      ?              ?         
1 1 1 8   -30 13 o 9.2999  0.7968 0.9111  0.1462  0.8261  0.2185  0.9800  0.1967  8.8658  1.2325 9.7341  1.0102 -0.8683548     1.593650  
1 1 1 8   -30 14 o 2.3516  1.1610 -0.4183 0.1994  -0.4183 0.1994  ?       ?       2.3516  1.1610 ?       ?      ?              ?         
1 1 1 8   -30 15 o 8.3758  0.9276 0.7672  0.1432  0.4490  0.1961  1.1303  0.2095  6.3093  1.5607 10.442  1.0029 -4.133068      1.855159  
1 1 1 8   -30 16 o 4.2624  1.0426 0.1679  0.1213  -0.0029 0.1858  0.2946  0.1601  3.3817  1.4712 5.1432  1.4777 -1.761435      2.085168  
1 1 1 8   -30 17 o 2.7253  1.2527 0.0000  0.0000  ?       ?       -0.0984 0.1573  ?       ?      2.7253  1.2527 ?              ?         
1 1 1 8   -30 18 o 3.6630  1.0783 0.0398  0.1278  0.1581  0.2132  -0.0265 0.1596  4.3081  1.6933 3.0178  1.3357 1.290262       2.156676  
1 1 1 8   -30 19 o 13.232  0.9923 1.8221  0.2626  1.8221  0.2626  ?       ?       13.232  0.9923 ?       ?      ?              ?         
1 1 1 8   -30 20 o 4.2164  2.1476 0.0000  0.0000  ?       ?       -2.5172 0.9698  ?       ?      4.2164  2.1476 ?              ?         
1 1 1 8   -30 21 o 5.6343  0.9636 0.3062  0.1444  -0.0782 0.2014  0.7133  0.2072  3.1668  1.4415 8.1019  1.2790 -4.935136      1.927120  
1 1 1 8   -29 0  o 13.368  1.0674 2.0104  0.2649  1.4191  0.4150  2.4171  0.3442  11.437  1.8144 15.299  1.1248 -3.862620      2.134763  
1 1 1 8   -29 1  o 4.4987  1.2224 0.1664  0.1480  0.0985  0.2753  0.1940  0.1755  4.5208  1.8698 4.4766  1.5749 0.4418230E-01  2.444720  
1 1 1 8   -29 2  o 8.3308  1.1110 0.0000  0.0000  ?       ?       0.7146  0.1851  ?       ?      8.3308  1.1110 ?              ?         
1 1 1 8   -29 3  o 23.575  1.1572 5.7260  0.5456  5.7260  0.5456  ?       ?       23.575  1.1572 ?       ?      ?              ?         
1 1 1 8   -29 4  o 17.979  0.7921 3.3255  0.2828  3.3641  0.3795  3.2772  0.4241  18.127  1.0467 17.831  1.1892 0.2958775      1.584244  
1 1 1 8   -29 5  o 11.662  0.9971 0.0000  0.0000  ?       ?       1.3889  0.2326  ?       ?      11.662  0.9971 ?              ?         
1 1 1 8   -29 6  o 12.437  0.7803 1.5505  0.1913  1.2450  0.2514  1.9710  0.2950  11.004  1.1423 13.871  1.0632 -2.866680      1.560549  
1 1 1 8   -29 7  o 10.254  0.7686 1.0770  0.1572  1.1097  0.2323  1.0493  0.2135  10.389  1.1180 10.118  1.0550 0.2715588      1.537243  
1 1 1 8   -29 9  o 12.202  0.6748 1.4889  0.1628  1.7846  0.2538  1.2820  0.2123  13.207  0.9609 11.197  0.9479 2.009727       1.349696  
1 1 1 8   -29 10 o 6.9255  1.5256 0.5260  0.2056  0.5260  0.2056  ?       ?       6.9255  1.5256 ?       ?      ?              ?         
1 1 1 8   -29 11 o 11.934  0.9441 0.0000  0.0000  ?       ?       1.4585  0.2253  ?       ?      11.934  0.9441 ?              ?         
1 1 1 8   -29 12 o 2.8879  0.8743 -0.1096 0.1122  -0.4776 0.1845  0.1063  0.1413  2.1186  1.0577 3.6572  1.3925 -1.538612      1.748595  
1 1 1 8   -29 13 o 3.0763  0.9290 -0.0897 0.1207  -0.3857 0.1886  0.1156  0.1570  2.3188  1.1420 3.8337  1.4655 -1.514872      1.857950  
1 1 1 8   -29 15 o 7.1892  1.4328 0.5665  0.1987  0.5665  0.1987  ?       ?       7.1892  1.4328 ?       ?      ?              ?         
1 1 1 8   -29 18 o 6.0324  0.8825 0.4978  0.1651  -0.9359 0.3620  0.8742  0.1855  2.8895  1.4470 9.1753  1.0108 -6.285823      1.765059  
1 1 1 8   -29 20 o 4.3284  1.5532 0.0000  0.0000  ?       ?       0.1914  0.1714  ?       ?      4.3284  1.5532 ?              ?         
1 1 1 8   -29 21 o 3.7288  1.0540 0.0590  0.1280  -0.0750 0.1794  0.1979  0.1826  3.0182  1.3703 4.4394  1.6019 -1.421212      2.108055  
1 1 1 8   -28 0  o 19.917  1.1343 4.0497  0.4519  4.0497  0.4519  ?       ?       19.917  1.1343 ?       ?      ?              ?         
1 1 1 8   -28 1  o 12.543  1.1855 1.6090  0.2974  1.6090  0.2974  ?       ?       12.543  1.1855 ?       ?      ?              ?         
1 1 1 8   -28 2  f 6.0174  1.5371 0.0000  0.0000  ?       ?       0.3900  0.1857  ?       ?      6.0174  1.5371 ?              ?         
1 1 1 8   -28 3  o 13.246  0.9520 0.0000  0.0000  ?       ?       1.7800  0.2522  ?       ?      13.246  0.9520 ?              ?         
1 1 1 8   -28 4  o 9.9202  1.3190 1.0113  0.2617  1.0113  0.2617  ?       ?       9.9202  1.3190 ?       ?      ?              ?         
1 1 1 8   -28 5  o 2.4356  1.1617 0.0000  0.0000  ?       ?       -0.1961 0.1559  ?       ?      2.4356  1.1617 ?              ?         
1 1 1 8   -28 6  o 26.214  1.0635 6.4486  0.4821  5.8537  0.5468  8.5277  1.0222  23.947  1.1417 28.481  1.7945 -4.533571      2.126920  
1 1 1 8   -28 7  o 19.978  1.0334 4.0595  0.4129  4.0595  0.4129  ?       ?       19.978  1.0334 ?       ?      ?              ?         
1 1 1 8   -28 8  o 3.8226  1.1499 0.0227  0.1513  -0.3317 0.3282  0.1183  0.1704  3.6539  1.7202 3.9912  1.5265 -0.3373215     2.299827  
1 1 1 8   -28 9  o 3.0852  1.0539 -0.4078 0.1550  -0.0948 0.3117  -0.5108 0.1787  4.1415  1.8467 2.0288  1.0163 2.112742       2.107865  
1 1 1 8   -28 10 o 7.5235  1.8189 0.6552  0.3149  0.7927  0.3342  -0.4343 0.9407  8.4738  2.0013 6.5733  3.0378 1.900473       3.637797  
1 1 1 8   -28 11 o 13.125  1.6387 2.7495  0.5073  4.1800  0.6040  -0.6725 0.9343  20.058  1.5057 6.1910  2.9110 13.86732       3.277384  
1 1 1 8   -28 12 o 7.6962  3.3589 0.0000  0.0000  ?       ?       0.2532  0.9746  ?       ?      7.6962  3.3589 ?              ?         
1 1 1 8   -28 13 o 7.1345  1.9427 0.3687  0.1857  0.3537  0.1891  0.7767  0.9843  5.6873  1.5973 8.5818  3.5418 -2.894486      3.885334  
1 1 1 8   -28 14 o 7.1601  1.6016 0.6196  0.1896  0.6624  0.1936  -0.3852 0.9383  7.9882  1.2116 6.3321  2.9652 1.656109       3.203163  
1 1 1 8   -28 15 f 10.145  0.6792 0.9933  0.1328  1.4782  0.2176  0.7055  0.1676  12.015  0.9054 8.2761  1.0127 3.738761       1.358428  
1 1 1 8   -28 16 o 14.931  0.9034 2.2782  0.2698  2.2782  0.2698  ?       ?       14.931  0.9034 ?       ?      ?              ?         
1 1 1 8   -28 17 o 2.6166  0.8547 -0.1379 0.1107  -0.3366 0.1820  -0.0213 0.1395  2.3472  1.1495 2.8860  1.2651 -0.5387866     1.709323  
1 1 1 8   -28 19 o 10.711  0.6720 1.1830  0.1439  1.2380  0.2057  1.1303  0.2013  10.959  0.9387 10.463  0.9618 0.4957075      1.343965  
1 1 1 8   -28 20 o 3.2267  0.9083 -0.0452 0.1128  -0.3542 0.1727  0.1851  0.1490  2.2060  1.0870 4.2474  1.4555 -2.041362      1.816567  
1 1 1 8   -28 21 o 6.8358  1.3355 0.0000  0.0000  ?       ?       0.5147  0.1761  ?       ?      6.8358  1.3355 ?              ?         
1 1 1 8   -28 23 o 5.9670  0.9953 0.2941  0.1529  -0.0708 0.1967  0.8501  0.2428  3.1517  1.4320 8.7824  1.3826 -5.630658      1.990528  
1 1 1 8   -28 24 o 3.4252  1.0864 -0.0797 0.1625  0.0684  0.2173  -0.2678 0.2449  3.8539  1.6311 2.9964  1.4356 0.8575001      2.172873  
1 1 1 8   -27 0  o 22.669  1.3328 0.0000  0.0000  ?       ?       5.2555  0.6043  ?       ?      22.669  1.3328 ?              ?         
1 1 1 8   -27 2  o 16.927  0.9182 2.9493  0.3076  2.6333  0.4516  3.2229  0.4202  16.045  1.4072 17.809  1.1798 -1.764805      1.836317  
1 1 1 8   -27 3  o 10.986  2.0577 1.5131  0.3750  1.6168  0.3990  0.7277  1.0980  12.539  1.5909 9.4340  3.7956 3.104940       4.115479  
1 1 1 8   -27 4  o 5.9726  1.6860 0.1799  0.3359  0.4949  0.3541  -2.6519 1.0617  6.9092  2.2434 5.0360  2.5174 1.873229       3.371976  
1 1 1 8   -27 5  o 25.347  1.1927 6.5252  0.6046  6.5252  0.6046  ?       ?       25.347  1.1927 ?       ?      ?              ?         
1 1 1 8   -27 6  o 28.296  1.0831 8.2647  0.5901  8.4053  0.7447  8.0275  0.9673  28.724  1.2963 27.868  1.7356 0.8556862      2.166248  
1 1 1 8   -27 7  o 19.904  1.0208 4.0095  0.4064  4.0095  0.4064  ?       ?       19.904  1.0208 ?       ?      ?              ?         
1 1 1 8   -27 8  o 16.019  0.7103 2.5961  0.2270  2.5798  0.3103  2.6149  0.3331  15.971  0.9714 16.067  1.0366 -0.9589005E-01 1.420619  
1 1 1 8   -27 9  o 5.2262  1.6148 0.2830  0.1857  0.2830  0.1857  ?       ?       5.2262  1.6148 ?       ?      ?              ?         
1 1 1 8   -27 10 o 15.879  0.9108 2.5499  0.2892  2.5499  0.2892  ?       ?       15.879  0.9108 ?       ?      ?              ?         
1 1 1 8   -27 12 o 23.705  1.0953 5.7264  0.5193  5.7264  0.5193  ?       ?       23.705  1.0953 ?       ?      ?              ?         
1 1 1 8   -27 15 o 9.5901  0.9103 0.0000  0.0000  ?       ?       0.9351  0.1746  ?       ?      9.5901  0.9103 ?              ?         
1 1 1 8   -27 16 o 10.426  0.8103 1.0978  0.1601  0.6825  0.2106  1.6668  0.2465  8.0904  1.3014 12.761  0.9657 -4.670730      1.620545  
1 1 1 8   -27 17 o 4.1629  0.9198 -0.0393 0.1116  0.4449  0.1960  -0.2715 0.1358  6.3347  1.5565 1.9911  0.9806 4.343643       1.839626  
1 1 1 8   -27 18 o 4.3478  0.9035 0.0280  0.1098  0.4669  0.1878  -0.2001 0.1354  6.5269  1.4736 2.1687  1.0458 4.358233       1.807011  
1 1 1 8   -27 19 o 11.104  0.7125 1.2444  0.1559  1.4361  0.2475  1.1182  0.2008  11.783  1.0503 10.425  0.9631 1.357979       1.425037  
1 1 1 8   -27 20 o 4.1100  1.0442 0.1033  0.1161  0.3029  0.1895  -0.0165 0.1468  5.2440  1.6334 2.9759  1.3012 2.268138       2.088368  
1 1 1 8   -27 21 o 7.1584  1.1496 0.0000  0.0000  ?       ?       0.5373  0.1646  ?       ?      7.1584  1.1496 ?              ?         
1 1 1 8   -27 22 o 5.1198  1.0309 0.2228  0.1392  -0.0669 0.1894  0.5623  0.2051  3.1520  1.4213 7.0876  1.4936 -3.935618      2.061725  
1 1 1 8   -27 23 o 5.1133  1.2739 0.2901  0.1625  0.3112  0.2290  0.2687  0.2306  5.2397  1.8032 4.9868  1.8001 0.2528992      2.547897  
1 1 1 8   -27 24 o 6.4673  1.2131 0.4738  0.1882  0.1065  0.2625  0.8622  0.2700  4.2950  1.8040 8.6396  1.6223 -4.344683      2.426173  
1 1 1 8   -27 25 o 3.7344  1.2021 -0.1086 0.2022  0.0458  0.2821  -0.2717 0.2900  4.1478  1.8086 3.3210  1.5841 0.8267350      2.404299  
1 1 1 8   -26 0  o 22.506  0.8548 5.1253  0.3843  5.4872  0.5553  4.7926  0.5324  23.271  1.1931 21.741  1.2244 1.530346       1.709550  
1 1 1 8   -26 1  o 2.9051  0.9605 -0.2725 0.1523  -0.7282 0.2657  -0.0493 0.1859  2.5159  1.2579 3.2943  1.4519 -0.7783859     1.921054  
1 1 1 8   -26 2  f 24.537  0.8987 6.0927  0.4372  6.0381  0.5802  6.1643  0.6651  24.431  1.1874 24.643  1.3494 -0.2126122     1.797433  
1 1 1 8   -26 3  o 7.2660  1.3764 0.0000  0.0000  ?       ?       0.5530  0.1928  ?       ?      7.2660  1.3764 ?              ?         
1 1 1 8   -26 4  o 15.203  0.7661 2.2526  0.2279  1.7195  0.2952  3.0394  0.3587  13.046  1.1314 17.360  1.0330 -4.313538      1.532101  
1 1 1 8   -26 5  o 19.798  0.7826 3.8813  0.3046  3.5715  0.3900  4.3654  0.4875  18.818  1.0363 20.779  1.1731 -1.961620      1.565289  
1 1 1 8   -26 6  o 21.996  0.9210 4.3805  0.3583  3.8617  0.4094  6.0783  0.7406  19.565  1.0462 24.427  1.5160 -4.862801      1.841957  
1 1 1 8   -26 7  o 18.903  0.9323 3.5524  0.3488  3.0077  0.4585  4.3010  0.5375  17.215  1.3317 20.592  1.3051 -3.377005      1.864585  
1 1 1 8   -26 8  o 19.390  0.9219 3.8247  0.3561  3.7225  0.5231  3.9129  0.4862  19.134  1.3670 19.647  1.2373 -0.5125217     1.843767  
1 1 1 8   -26 9  o 18.433  0.8742 3.4144  0.3207  3.0642  0.4301  3.8532  0.4814  17.378  1.2375 19.488  1.2351 -2.109983      1.748382  
1 1 1 8   -26 11 o 6.6817  0.9131 0.5179  0.1210  0.1595  0.1787  0.8208  0.1643  4.3417  1.5831 9.0217  0.9105 -4.680007      1.826250  
1 1 1 8   -26 12 f 12.874  0.6566 1.6738  0.1690  1.6478  0.2379  1.7003  0.2402  12.773  0.9315 12.975  0.9256 -0.2026176     1.313134  
1 1 1 8   -26 13 o 24.618  1.1164 6.1582  0.5497  6.1582  0.5497  ?       ?       24.618  1.1164 ?       ?      ?              ?         
1 1 1 8   -26 14 o 22.691  1.0565 5.2335  0.4794  5.2335  0.4794  ?       ?       22.691  1.0565 ?       ?      ?              ?         
1 1 1 8   -26 15 o 8.8926  0.9416 0.0000  0.0000  ?       ?       0.8021  0.1675  ?       ?      8.8926  0.9416 ?              ?         
1 1 1 8   -26 16 o 5.8391  1.1982 0.0000  0.0000  ?       ?       0.3611  0.1351  ?       ?      5.8391  1.1982 ?              ?         
1 1 1 8   -26 17 o 10.292  0.6503 1.0713  0.1331  0.9173  0.1817  1.2496  0.1954  9.4914  0.9570 11.093  0.8808 -1.601679      1.300638  
1 1 1 8   -26 19 o 1.9895  0.9880 -0.3527 0.1507  -0.3527 0.1507  ?       ?       1.9895  0.9880 ?       ?      ?              ?         
1 1 1 8   -26 21 o 6.3769  0.9732 0.4485  0.1206  0.4093  0.1739  0.4849  0.1673  6.0744  1.4496 6.6794  1.2990 -0.6049542     1.946467  
1 1 1 8   -26 22 o 3.3224  0.9783 -0.0595 0.1228  -0.2570 0.1677  0.1688  0.1803  2.3666  1.1457 4.2782  1.5861 -1.911592      1.956596  
1 1 1 8   -26 23 o 8.8016  1.3126 0.0000  0.0000  ?       ?       0.8257  0.2311  ?       ?      8.8016  1.3126 ?              ?         
1 1 1 8   -26 24 f 4.1014  1.1593 -0.0904 0.1612  -0.3367 0.1986  0.3857  0.2760  2.4708  1.2078 5.7321  1.9791 -3.261249      2.318583  
1 1 1 8   -26 26 o 3.9406  1.2030 -0.0136 0.1909  0.1933  0.2448  -0.3340 0.3047  4.5856  1.8109 3.2956  1.5843 1.290012       2.406090  
1 1 1 8   -25 0  o 41.445  1.8148 17.580  1.5043  17.580  1.5043  ?       ?       41.445  1.8148 ?       ?      ?              ?         
1 1 1 8   -25 1  o 16.901  0.9936 2.6461  0.2963  3.4393  0.6083  2.3994  0.3393  18.375  1.6553 15.427  1.0996 2.948518       1.987191  
1 1 1 8   -25 2  o 20.455  1.0316 4.0583  0.3973  4.7931  0.7142  3.7290  0.4781  21.698  1.6457 19.212  1.2443 2.486435       2.063161  
1 1 1 8   -25 3  o 29.144  1.2078 8.7491  0.6933  8.0356  1.0496  9.3014  0.9235  28.023  1.8728 30.265  1.5257 -2.242519      2.415585  
1 1 1 8   -25 4  o 22.760  0.8547 5.2236  0.3878  5.8143  0.5594  4.6770  0.5382  24.005  1.1652 21.515  1.2506 2.489916       1.709310  
1 1 1 8   -25 6  o 12.417  1.0626 1.5535  0.2639  1.5535  0.2639  ?       ?       12.417  1.0626 ?       ?      ?              ?         
1 1 1 8   -25 7  o 7.8728  0.9296 0.6279  0.1381  0.6722  0.2291  0.6027  0.1730  8.0152  1.4848 7.7303  1.1191 0.2848864      1.859287  
1 1 1 8   -25 8  o 22.874  1.0827 5.2757  0.4953  5.2757  0.4953  ?       ?       22.874  1.0827 ?       ?      ?              ?         
1 1 1 8   -25 9  o 15.583  0.9144 2.4439  0.2850  2.4439  0.2850  ?       ?       15.583  0.9144 ?       ?      ?              ?         
1 1 1 8   -25 10 o 15.953  0.9056 2.5618  0.2890  2.5618  0.2890  ?       ?       15.953  0.9056 ?       ?      ?              ?         
1 1 1 8   -25 11 o 30.026  1.3172 9.1397  0.7910  9.1397  0.7910  ?       ?       30.026  1.3172 ?       ?      ?              ?         
1 1 1 8   -25 12 o 18.120  0.7172 3.2351  0.2533  2.9890  0.3190  3.6548  0.4166  17.224  0.9261 19.017  1.0954 -1.793209      1.434392  
1 1 1 8   -25 14 o 28.830  1.2681 8.4520  0.7312  8.4520  0.7312  ?       ?       28.830  1.2681 ?       ?      ?              ?         
1 1 1 8   -25 15 o 5.3363  0.8087 0.3118  0.1003  0.0035  0.1483  0.5720  0.1362  3.1479  1.3404 7.5247  0.9051 -4.376826      1.617358  
1 1 1 8   -25 16 o 7.0490  0.7459 0.5061  0.1036  0.4976  0.1600  0.5122  0.1360  6.9881  1.1447 7.1099  0.9567 -0.1218600     1.491847  
1 1 1 8   -25 17 o 8.0353  0.6580 0.6575  0.1050  0.6269  0.1558  0.6830  0.1421  7.8555  0.9919 8.2151  0.8649 -0.3596020     1.315979  
1 1 1 8   -25 18 o 4.8688  0.9301 0.2434  0.0922  0.3126  0.1445  0.1958  0.1199  5.4047  1.3410 4.3329  1.2891 1.071840       1.860187  
1 1 1 8   -25 19 o 8.5745  0.9337 0.7501  0.1601  0.7501  0.1601  ?       ?       8.5745  0.9337 ?       ?      ?              ?         
1 1 1 8   -25 20 o 12.638  0.6278 1.6194  0.1567  1.5562  0.2043  1.7098  0.2442  12.359  0.8263 12.918  0.9453 -0.5585957     1.255577  
1 1 1 8   -25 21 o 4.9364  1.4251 0.2061  0.1615  0.2659  0.1645  -1.3627 0.8431  4.9728  1.5166 4.9000  2.4133 0.7282877E-01  2.850234  
1 1 1 8   -25 22 o 2.3212  1.1323 0.0000  0.0000  ?       ?       -0.2964 0.1717  ?       ?      2.3212  1.1323 ?              ?         
1 1 1 8   -25 23 o 4.6470  1.1503 0.2184  0.1331  0.2629  0.1865  0.1723  0.1900  4.9432  1.6282 4.3507  1.6253 0.5925345      2.300537  
1 1 1 8   -25 25 o 4.6902  1.2788 0.1751  0.1728  0.0584  0.2248  0.3436  0.2700  3.8904  1.6533 5.4899  1.9513 -1.599421      2.557522  
1 1 1 8   -25 26 o 5.4492  2.0955 0.0000  0.0000  ?       ?       0.3233  0.3226  ?       ?      5.4492  2.0955 ?              ?         
1 1 1 8   -25 27 o 5.6748  1.3621 0.2562  0.2112  -0.0581 0.2701  0.7510  0.3390  3.7292  1.6885 7.6204  2.1378 -3.891116      2.724201  
1 1 1 8   -24 0  o 32.660  1.4574 10.794  0.9520  10.794  0.9520  ?       ?       32.660  1.4574 ?       ?      ?              ?         
1 1 1 8   -24 1  o 19.517  1.1271 3.8342  0.4399  3.8342  0.4399  ?       ?       19.517  1.1271 ?       ?      ?              ?         
1 1 1 8   -24 2  o 22.464  0.8200 5.0820  0.3680  5.1146  0.5092  5.0464  0.5324  22.544  1.1293 22.385  1.1893 0.1585751      1.640039  
1 1 1 8   -24 3  o 35.509  1.1489 12.696  0.8134  14.001  1.2041  11.601  1.1033  37.179  1.6193 33.840  1.6302 3.339088       2.297734  
1 1 1 8   -24 4  o 17.413  0.7619 2.9926  0.2625  2.6716  0.3420  3.4526  0.4094  16.301  1.0492 18.526  1.1051 -2.224699      1.523781  
1 1 1 8   -24 5  f 21.157  1.0681 4.5016  0.4520  4.5016  0.4520  ?       ?       21.157  1.0681 ?       ?      ?              ?         
1 1 1 8   -24 6  o 17.631  0.7689 3.1083  0.2669  3.0237  0.3458  3.2328  0.4196  17.345  0.9969 17.918  1.1709 -0.5724697     1.537824  
1 1 1 8   -24 7  o 17.755  0.9817 3.1688  0.3486  3.1688  0.3486  ?       ?       17.755  0.9817 ?       ?      ?              ?         
1 1 1 8   -24 8  o 25.458  1.1537 6.5318  0.5874  6.5318  0.5874  ?       ?       25.458  1.1537 ?       ?      ?              ?         
1 1 1 8   -24 9  o 27.069  1.2264 7.3970  0.6640  7.3970  0.6640  ?       ?       27.069  1.2264 ?       ?      ?              ?         
1 1 1 8   -24 10 o 26.900  1.1953 7.3041  0.6431  7.3041  0.6431  ?       ?       26.900  1.1953 ?       ?      ?              ?         
1 1 1 8   -24 11 o 21.478  1.0157 4.6446  0.4363  4.6446  0.4363  ?       ?       21.478  1.0157 ?       ?      ?              ?         
1 1 1 8   -24 12 o 15.231  0.6498 2.3282  0.1969  2.2798  0.2641  2.3889  0.2955  15.057  0.8770 15.404  0.9592 -0.3476753     1.299692  
1 1 1 8   -24 13 o 30.344  1.3280 9.3380  0.8060  9.3380  0.8060  ?       ?       30.344  1.3280 ?       ?      ?              ?         
1 1 1 8   -24 14 o 13.469  0.8936 1.8261  0.2407  1.8261  0.2407  ?       ?       13.469  0.8936 ?       ?      ?              ?         
1 1 1 8   -24 15 o 27.703  1.7721 7.9073  0.9819  7.9073  0.9819  ?       ?       27.703  1.7721 ?       ?      ?              ?         
1 1 1 8   -24 16 o 5.3618  1.1702 0.2956  0.1161  0.2198  0.2935  0.3096  0.1264  5.3049  2.0107 5.4187  1.1979 -0.1138368     2.340457  
1 1 1 8   -24 17 o 3.0571  1.4925 -0.5392 0.3004  -0.5392 0.3004  ?       ?       3.0571  1.4925 ?       ?      ?              ?         
1 1 1 8   -24 18 o 15.378  1.6209 2.5379  0.3883  2.5067  0.4357  2.6584  0.8552  15.599  1.3967 15.158  2.9254 0.4412746      3.241747  
1 1 1 8   -24 19 o 5.1543  2.5139 0.0000  0.0000  ?       ?       -1.2836 0.8447  ?       ?      5.1543  2.5139 ?              ?         
1 1 1 8   -24 20 o 10.258  1.9238 1.1081  0.3083  1.0625  0.3308  1.4095  0.8504  10.033  1.6485 10.484  3.4765 -0.4515238     3.847543  
1 1 1 8   -24 21 o 5.3972  2.6048 0.0000  0.0000  ?       ?       -0.8705 0.8439  ?       ?      5.3972  2.6048 ?              ?         
1 1 1 8   -24 22 o 6.2298  1.8364 -0.1265 0.1631  -0.1830 0.1662  1.3481  0.8495  2.5661  1.2133 9.8935  3.4667 -7.327435      3.672862  
1 1 1 8   -24 23 o 5.5650  1.5659 0.3449  0.1816  0.3449  0.1816  ?       ?       5.5650  1.5659 ?       ?      ?              ?         
1 1 1 8   -24 24 o 4.2918  2.1459 0.0000  0.0000  ?       ?       -1.7475 0.7924  ?       ?      4.2918  2.1459 ?              ?         
1 1 1 8   -24 26 o 4.9814  1.3523 0.2073  0.1905  0.0807  0.2432  0.4084  0.3065  4.0947  1.7290 5.8681  2.0797 -1.773393      2.704505  
1 1 1 8   -24 27 o 4.0314  1.7240 0.0680  0.2471  0.0680  0.2471  ?       ?       4.0314  1.7240 ?       ?      ?              ?         
1 1 1 8   -23 0  o 30.552  1.0304 9.4344  0.6284  9.8003  0.8740  9.0429  0.9041  31.177  1.4018 29.928  1.5105 1.248728       2.060705  
1 1 1 8   -23 1  o 29.876  1.3504 8.9909  0.8069  8.9909  0.8069  ?       ?       29.876  1.3504 ?       ?      ?              ?         
1 1 1 8   -23 2  o 23.167  1.1299 5.3940  0.5236  5.3940  0.5236  ?       ?       23.167  1.1299 ?       ?      ?              ?         
1 1 1 8   -23 3  o 27.624  0.9264 7.6113  0.5095  8.5315  0.7644  6.8758  0.6834  29.112  1.3128 26.136  1.3073 2.976400       1.852739  
1 1 1 8   -23 4  o 28.414  0.9534 8.1346  0.5415  8.2993  0.7574  7.9624  0.7744  28.713  1.3189 28.115  1.3772 0.5973492      1.906855  
1 1 1 8   -23 5  o 13.796  1.0508 1.9114  0.2899  1.9114  0.2899  ?       ?       13.796  1.0508 ?       ?      ?              ?         
1 1 1 8   -23 6  o 48.964  1.7949 24.980  1.7105  26.574  2.2255  22.679  2.6737  51.065  2.1791 46.863  2.8527 4.202499       3.589708  
1 1 1 8   -23 7  o 13.084  0.8545 1.7955  0.2111  1.4708  0.3431  1.9931  0.2677  12.076  1.4207 14.091  0.9500 -2.014848      1.709032  
1 1 1 8   -23 8  o 23.539  1.6808 6.0830  0.7326  7.8403  0.9794  3.8516  1.1037  27.807  1.7612 19.272  2.8634 8.534559       3.361681  
1 1 1 8   -23 9  o 23.540  1.5106 5.8771  0.6551  6.2857  0.8030  5.0642  1.1327  24.918  1.6113 22.162  2.5556 2.755812       3.021124  
1 1 1 8   -23 10 o 10.268  1.9348 0.4504  0.1890  0.3839  0.1924  2.3090  1.0165  6.0475  1.5751 14.489  3.5346 -8.441061      3.869691  
1 1 1 8   -23 11 o 43.445  1.8593 19.223  1.6156  19.223  1.6156  ?       ?       43.445  1.8593 ?       ?      ?              ?         
1 1 1 8   -23 13 o 25.377  1.1378 6.4951  0.5775  6.4951  0.5775  ?       ?       25.377  1.1378 ?       ?      ?              ?         
1 1 1 8   -23 14 o 15.176  0.8373 2.3146  0.2541  2.3146  0.2541  ?       ?       15.176  0.8373 ?       ?      ?              ?         
1 1 1 8   -23 15 o 7.1961  0.8108 0.5300  0.1124  0.0775  0.1466  1.1753  0.1751  3.5795  1.4051 10.813  0.8095 -7.233131      1.621601  
1 1 1 8   -23 16 o 12.754  0.6210 1.5782  0.1547  1.3809  0.1947  1.9159  0.2547  11.717  0.8307 13.791  0.9233 -2.074414      1.241971  
1 1 1 8   -23 17 f 11.644  0.8166 1.3647  0.1902  1.3647  0.1902  ?       ?       11.644  0.8166 ?       ?      ?              ?         
1 1 1 8   -23 18 f 11.475  0.7880 1.3265  0.1808  1.3265  0.1808  ?       ?       11.475  0.7880 ?       ?      ?              ?         
1 1 1 8   -23 19 o 7.4808  0.9206 0.0000  0.0000  ?       ?       0.5666  0.1377  ?       ?      7.4808  0.9206 ?              ?         
1 1 1 8   -23 20 o 3.0577  1.3127 -0.0038 0.1443  -0.0038 0.1443  ?       ?       3.0577  1.3127 ?       ?      ?              ?         
1 1 1 8   -23 21 o 12.696  0.6455 1.6014  0.1590  1.4963  0.1992  1.7862  0.2641  12.153  0.8195 13.238  0.9977 -1.084451      1.291090  
1 1 1 8   -23 22 o 10.609  0.9168 1.1503  0.1945  1.1503  0.1945  ?       ?       10.609  0.9168 ?       ?      ?              ?         
1 1 1 8   -23 24 o 2.7821  1.3504 0.0000  0.0000  ?       ?       -0.3661 0.2365  ?       ?      2.7821  1.3504 ?              ?         
1 1 1 8   -23 25 o 7.1143  1.3082 0.4573  0.2268  0.0033  0.2909  1.1610  0.3622  4.1758  1.8287 10.053  1.8712 -5.877058      2.616372  
1 1 1 8   -23 26 f 5.9470  1.5136 0.3130  0.2527  0.6883  0.3777  0.0089  0.3400  7.4370  2.3037 4.4571  1.9640 2.979814       3.027268  
1 1 1 8   -23 27 o 3.8287  1.2830 -0.3101 0.2639  -0.2491 0.3664  -0.3759 0.3803  3.9094  1.8347 3.7481  1.7941 0.1613011      2.566085  
1 1 1 8   -23 28 o 5.1493  1.3999 -0.0714 0.2864  -1.0900 0.4387  0.6852  0.3781  3.1237  1.5718 7.1749  2.3171 -4.051279      2.799883  
1 1 1 8   -22 0  o 10.880  1.1232 0.0000  0.0000  ?       ?       1.1882  0.2444  ?       ?      10.880  1.1232 ?              ?         
1 1 1 8   -22 1  o 10.387  0.8797 1.0683  0.1798  1.1670  0.2857  1.0036  0.2313  10.775  1.3256 9.9986  1.1567 0.7768354      1.759310  
1 1 1 8   -22 2  o 26.458  1.6876 7.4549  0.8489  9.2135  1.1408  5.2731  1.2707  30.202  1.8886 22.713  2.7972 7.488407       3.375113  
1 1 1 8   -22 3  o 60.607  2.6810 37.856  3.2312  41.614  4.9004  34.966  4.2977  63.189  3.8776 58.026  3.7033 5.163445       5.361919  
1 1 1 8   -22 4  o 17.716  1.8718 3.7120  0.3955  3.8618  0.4234  2.6874  1.1077  19.619  1.0791 15.812  3.5847 3.806839       3.743621  
1 1 1 8   -22 5  o 32.458  1.0644 10.603  0.6870  10.601  0.9235  10.606  1.0280  32.466  1.4222 32.450  1.5840 0.1562500E-01  2.128807  
1 1 1 8   -22 6  o 53.055  1.9639 28.686  1.9573  28.499  2.3873  29.068  3.4183  52.993  2.2525 53.117  3.2177 -0.1239891     3.927799  
1 1 1 8   -22 7  f 56.420  2.3995 32.390  2.7076  32.390  2.7076  ?       ?       56.420  2.3995 ?       ?      ?              ?         
1 1 1 8   -22 8  o 20.723  0.7733 4.3280  0.3192  4.5674  0.4400  4.0622  0.4637  21.335  1.0312 20.111  1.1528 1.223297       1.546674  
1 1 1 8   -22 9  o 8.0401  0.9840 0.0000  0.0000  ?       ?       0.6487  0.1582  ?       ?      8.0401  0.9840 ?              ?         
1 1 1 8   -22 10 o 40.955  1.7485 16.971  1.4322  16.971  1.4322  ?       ?       40.955  1.7485 ?       ?      ?              ?         
1 1 1 8   -22 11 o 10.106  0.8985 0.0000  0.0000  ?       ?       1.0250  0.1816  ?       ?      10.106  0.8985 ?              ?         
1 1 1 8   -22 12 o 10.265  0.6348 1.0514  0.1286  0.8339  0.1748  1.3080  0.1899  9.1119  0.9593 11.418  0.8315 -2.306026      1.269521  
1 1 1 8   -22 13 o 15.934  0.8605 2.5486  0.2742  2.5486  0.2742  ?       ?       15.934  0.8605 ?       ?      ?              ?         
1 1 1 8   -22 14 o 25.419  0.9657 6.4265  0.4609  6.2252  0.5585  6.8569  0.8165  24.853  1.1235 25.986  1.5710 -1.133705      1.931390  
1 1 1 8   -22 15 o 11.135  0.6737 0.9521  0.1292  1.9581  0.2871  0.6965  0.1447  13.944  1.0296 8.3249  0.8693 5.619432       1.347489  
1 1 1 8   -22 16 f 14.851  0.7138 2.1705  0.2095  1.8661  0.2725  2.6100  0.3275  13.609  1.0013 16.092  1.0175 -2.483446      1.427536  
1 1 1 8   -22 17 o 4.5624  0.7863 0.2127  0.0929  -0.0696 0.1461  0.4045  0.1205  2.7872  1.2530 6.3375  0.9503 -3.550303      1.572585  
1 1 1 8   -22 18 o 10.280  0.6554 1.0743  0.1322  1.0182  0.2051  1.1142  0.1729  10.040  1.0214 10.521  0.8217 -0.4812584     1.310831  
1 1 1 8   -22 19 o 7.8520  0.8762 0.0000  0.0000  ?       ?       0.6219  0.1376  ?       ?      7.8520  0.8762 ?              ?         
1 1 1 8   -22 20 o 14.457  0.6487 2.0032  0.1782  1.7832  0.2157  2.4763  0.3163  13.291  0.8113 15.622  1.0125 -2.330971      1.297451  
1 1 1 8   -22 21 o 5.3743  0.9622 0.3127  0.1053  0.3869  0.1447  0.2290  0.1536  6.0404  1.2402 4.7081  1.4714 1.332330       1.924350  
1 1 1 8   -22 22 o 3.4155  1.4106 0.0425  0.1563  0.0425  0.1563  ?       ?       3.4155  1.4106 ?       ?      ?              ?         
1 1 1 8   -22 23 o 16.046  1.1293 0.0000  0.0000  ?       ?       2.6622  0.3624  ?       ?      16.046  1.1293 ?              ?         
1 1 1 8   -22 24 o 4.9661  1.6627 0.2561  0.1945  0.2561  0.1945  ?       ?       4.9661  1.6627 ?       ?      ?              ?         
1 1 1 8   -22 25 o 3.2209  1.5216 0.0000  0.0000  ?       ?       -0.2570 0.2609  ?       ?      3.2209  1.5216 ?              ?         
1 1 1 8   -22 26 o 4.9481  2.0397 0.0000  0.0000  ?       ?       0.1660  0.3260  ?       ?      4.9481  2.0397 ?              ?         
1 1 1 8   -22 27 o 4.2646  1.3067 0.0317  0.1917  -0.0137 0.2313  0.1312  0.3426  3.6812  1.6212 4.8479  2.0497 -1.166666      2.613361  
1 1 1 8   -22 28 o 3.5731  1.7245 0.0000  0.0000  ?       ?       -0.4375 0.3699  ?       ?      3.5731  1.7245 ?              ?         
1 1 1 8   -21 1  o 36.202  1.7318 0.0000  0.0000  ?       ?       13.184  1.2539  ?       ?      36.202  1.7318 ?              ?         
1 1 1 8   -21 2  o 95.044  2.8896 93.167  5.4889  95.553  7.9474  90.992  7.5898  96.173  4.1318 93.916  4.0408 2.257690       5.779258  
1 1 1 8   -21 3  o 17.719  0.7574 3.0561  0.2645  3.7950  0.4171  2.5590  0.3421  19.459  1.0717 15.979  1.0705 3.480100       1.514763  
1 1 1 8   -21 4  f 34.780  1.5116 12.150  1.0515  12.150  1.0515  ?       ?       34.780  1.5116 ?       ?      ?              ?         
1 1 1 8   -21 5  o 24.498  1.3044 0.0000  0.0000  ?       ?       6.0218  0.6391  ?       ?      24.498  1.3044 ?              ?         
1 1 1 8   -21 6  o 39.913  1.4937 15.435  1.0748  14.652  1.2559  17.580  2.0775  38.169  1.6452 41.657  2.4935 -3.487930      2.987372  
1 1 1 8   -21 7  o 48.730  1.7851 24.265  1.6662  24.729  2.0887  23.453  2.7632  49.479  2.1107 47.981  2.8795 1.498775       3.570252  
1 1 1 8   -21 8  o 24.522  1.1046 6.0220  0.5404  5.5160  0.7376  6.6084  0.7940  23.414  1.5752 25.631  1.5490 -2.216410      2.209219  
1 1 1 8   -21 9  o 22.039  1.0062 4.7763  0.4384  4.1606  0.5704  5.6652  0.6854  20.343  1.4019 23.735  1.4438 -3.391405      2.012443  
1 1 1 8   -21 10 o 24.020  1.5245 5.8089  0.7324  5.8089  0.7324  ?       ?       24.020  1.5245 ?       ?      ?              ?         
1 1 1 8   -21 11 o 31.940  1.3780 10.264  0.8803  10.264  0.8803  ?       ?       31.940  1.3780 ?       ?      ?              ?         
1 1 1 8   -21 12 f 28.659  1.2449 8.2602  0.7135  8.2602  0.7135  ?       ?       28.659  1.2449 ?       ?      ?              ?         
1 1 1 8   -21 13 f 22.671  0.7788 5.1227  0.3514  5.8774  0.5228  4.5011  0.4745  24.183  1.0810 21.159  1.1213 3.023876       1.557520  
1 1 1 8   -21 14 o 23.758  1.0579 5.6745  0.5026  5.6745  0.5026  ?       ?       23.758  1.0579 ?       ?      ?              ?         
1 1 1 8   -21 15 o 17.339  0.6555 3.0249  0.2257  3.0598  0.3024  2.9811  0.3390  17.457  0.8661 17.221  0.9843 0.2359600      1.311095  
1 1 1 8   -21 16 o 15.897  0.6153 2.5358  0.1938  2.5109  0.2565  2.5689  0.2958  15.812  0.8113 15.983  0.9253 -0.1711502     1.230597  
1 1 1 8   -21 17 o 33.956  1.4573 11.702  0.9897  11.702  0.9897  ?       ?       33.956  1.4573 ?       ?      ?              ?         
1 1 1 8   -21 18 o 20.282  1.1423 0.0000  0.0000  ?       ?       4.1560  0.4633  ?       ?      20.282  1.1423 ?              ?         
1 1 1 8   -21 19 o 7.6976  0.9505 0.5977  0.1463  0.5977  0.1463  ?       ?       7.6976  0.9505 ?       ?      ?              ?         
1 1 1 8   -21 20 o 4.6989  1.2396 0.0000  0.0000  ?       ?       0.2327  0.1182  ?       ?      4.6989  1.2396 ?              ?         
1 1 1 8   -21 21 o 2.1642  1.0582 0.0000  0.0000  ?       ?       -0.2873 0.1526  ?       ?      2.1642  1.0582 ?              ?         
1 1 1 8   -21 22 o 11.843  0.6776 1.4564  0.1564  1.7537  0.2156  1.1263  0.2272  13.172  0.8184 10.514  1.0802 2.657508       1.355235  
1 1 1 8   -21 23 o 10.569  0.7578 1.1231  0.1559  1.0549  0.1966  1.2388  0.2561  10.168  0.9666 10.970  1.1674 -0.8012352     1.515690  
1 1 1 8   -21 24 o 5.1148  1.6378 0.2806  0.1892  0.2806  0.1892  ?       ?       5.1148  1.6378 ?       ?      ?              ?         
1 1 1 8   -21 26 o 9.3343  1.6940 0.0000  0.0000  ?       ?       0.9769  0.3046  ?       ?      9.3343  1.6940 ?              ?         
1 1 1 8   -21 27 o 3.8627  1.6760 0.0139  0.2399  0.0139  0.2399  ?       ?       3.8627  1.6760 ?       ?      ?              ?         
1 1 1 8   -21 28 o 4.2486  1.3214 0.0150  0.2004  -0.0348 0.2398  0.1306  0.3650  3.6297  1.6191 4.8676  2.0889 -1.237891      2.642882  
1 1 1 8   -21 29 f 7.4628  1.5395 0.7208  0.2411  0.6938  0.3131  0.7601  0.3779  7.3906  2.0486 7.5349  2.2986 -0.1442413     3.079010  
1 1 1 8   -20 0  o 27.100  0.9633 7.3226  0.5203  8.2341  0.7659  6.5414  0.7090  28.659  1.3362 25.541  1.3879 3.117527       1.926559  
1 1 1 8   -20 1  o 65.010  1.9535 42.269  2.5217  46.196  3.8564  39.336  3.3331  67.600  2.8524 62.421  2.6698 5.179184       3.906947  
1 1 1 8   -20 2  o 44.546  1.9044 19.937  1.6967  19.937  1.6967  ?       ?       44.546  1.9044 ?       ?      ?              ?         
1 1 1 8   -20 3  o 80.891  4.9001 0.0000  0.0000  ?       ?       67.463  7.9275  ?       ?      80.891  4.9001 ?              ?         
1 1 1 8   -20 4  o 91.756  3.9713 87.695  7.2878  87.294  10.270  88.101  10.343  91.550  5.6092 91.963  5.6235 -0.4127274     7.942675  
1 1 1 8   -20 5  o 42.279  1.3014 17.918  1.0992  18.916  1.6007  17.027  1.5120  43.391  1.8445 41.168  1.8364 2.223026       2.602792  
1 1 1 8   -20 6  o 34.623  1.2555 12.230  0.8540  13.361  1.1417  10.795  1.2868  36.485  1.5647 32.761  1.9640 3.724449       2.511056  
1 1 1 8   -20 7  o 24.676  1.1406 6.1022  0.5629  6.1022  0.5629  ?       ?       24.676  1.1406 ?       ?      ?              ?         
1 1 1 8   -20 8  o 34.539  1.0925 11.973  0.7541  12.653  1.0801  11.325  1.0534  35.499  1.5213 33.580  1.5685 1.919304       2.185090  
1 1 1 8   -20 9  o 42.795  1.3064 18.397  1.1149  17.975  1.5126  18.899  1.6498  42.268  1.7893 43.323  1.9041 -1.055237      2.612877  
1 1 1 8   -20 11 o 20.564  0.7359 4.1487  0.2994  5.0118  0.4641  3.5339  0.3917  22.356  1.0381 18.773  1.0433 3.583555       1.471775  
1 1 1 8   -20 12 o 19.193  0.6921 3.6547  0.2619  3.4771  0.3392  3.9169  0.4121  18.625  0.9106 19.760  1.0427 -1.135546      1.384293  
1 1 1 8   -20 13 o 23.026  0.7898 5.3342  0.3610  5.4146  0.4839  5.2333  0.5421  23.228  1.0417 22.824  1.1875 0.4041405      1.579667  
1 1 1 8   -20 14 o 12.903  0.8789 0.0000  0.0000  ?       ?       1.6697  0.2268  ?       ?      12.903  0.8789 ?              ?         
1 1 1 8   -20 15 o 28.337  1.2241 8.0860  0.6938  8.0860  0.6938  ?       ?       28.337  1.2241 ?       ?      ?              ?         
1 1 1 8   -20 16 o 18.811  0.9194 3.5534  0.3459  3.5534  0.3459  ?       ?       18.811  0.9194 ?       ?      ?              ?         
1 1 1 8   -20 17 o 15.050  0.8056 2.2745  0.2425  2.2745  0.2425  ?       ?       15.050  0.8056 ?       ?      ?              ?         
1 1 1 8   -20 18 o 25.271  0.8346 6.4520  0.4193  6.4911  0.5638  6.4037  0.6271  25.370  1.1112 25.172  1.2456 0.1985168      1.669247  
1 1 1 8   -20 19 o 17.503  0.8513 3.0812  0.2980  3.0812  0.2980  ?       ?       17.503  0.8513 ?       ?      ?              ?         
1 1 1 8   -20 20 o 13.197  0.5747 1.7499  0.1502  1.7330  0.1985  1.7725  0.2297  13.128  0.7561 13.266  0.8658 -0.1374483     1.149493  
1 1 1 8   -20 22 o 13.766  0.6720 1.9514  0.1811  2.1040  0.2390  1.7459  0.2774  14.430  0.8282 13.102  1.0586 1.327987       1.344047  
1 1 1 8   -20 23 o 7.0129  1.0477 0.5543  0.1409  0.6630  0.1798  0.3809  0.2271  8.0607  1.1150 5.9652  1.7741 2.095500       2.095433  
1 1 1 8   -20 24 o 2.6418  1.3067 0.0000  0.0000  ?       ?       -0.5530 0.2557  ?       ?      2.6418  1.3067 ?              ?         
1 1 1 8   -20 25 o 5.1429  1.2268 0.1735  0.1942  0.5362  0.2595  -0.2874 0.2926  6.8679  1.8485 3.4178  1.6135 3.450107       2.453603  
1 1 1 8   -20 26 o 6.1984  1.3085 0.4550  0.2629  0.8084  0.2798  -2.2146 0.7689  8.4788  1.7099 3.9180  1.9811 4.560768       2.616979  
1 1 1 8   -20 27 o 8.9638  3.2991 0.0000  0.0000  ?       ?       1.1723  0.7777  ?       ?      8.9638  3.2991 ?              ?         
1 1 1 8   -20 28 o 4.8148  1.7916 0.2274  0.2305  0.2274  0.2305  ?       ?       4.8148  1.7916 ?       ?      ?              ?         
1 1 1 8   -20 29 o 3.8384  1.8027 0.0000  0.0000  ?       ?       -0.2583 0.3560  ?       ?      3.8384  1.8027 ?              ?         
1 1 1 8   -19 0  o 106.924 4.6258 119.162 9.8922  119.162 14.006  119.162 13.974  106.919 6.5497 106.930 6.5340 -0.1043701E-01 9.251574  
1 1 1 8   -19 1  o 53.879  1.6278 29.096  1.7512  30.601  2.5685  27.789  2.3940  55.174  2.3276 52.584  2.2763 2.590088       3.255653  
1 1 1 8   -19 2  o 64.061  2.7358 41.329  3.5051  41.329  3.5051  ?       ?       64.061  2.7358 ?       ?      ?              ?         
1 1 1 8   -19 3  o 100.995 3.7963 101.087 6.8944  113.434 13.312  96.562  8.0595  104.512 6.3686 97.478  4.1340 7.034119       7.592679  
1 1 1 8   -19 4  o 37.948  1.1962 14.441  0.9077  14.780  1.2847  14.104  1.2826  38.392  1.6731 37.503  1.7100 0.8895645      2.392323  
1 1 1 8   -19 5  o 22.018  0.8104 4.7447  0.3528  5.7162  0.5493  4.0624  0.4603  23.893  1.1494 20.142  1.1426 3.750664       1.620755  
1 1 1 8   -19 6  o 49.003  1.8168 23.376  1.6179  22.332  1.9030  26.100  3.0730  47.157  2.0177 50.848  3.0218 -3.690407      3.633509  
1 1 1 8   -19 7  f 46.800  1.4275 21.831  1.3297  23.725  2.0043  20.341  1.7771  48.595  2.0623 45.005  1.9744 3.590183       2.854997  
1 1 1 8   -19 8  o 36.577  1.5661 13.418  1.1457  13.418  1.1457  ?       ?       36.577  1.5661 ?       ?      ?              ?         
1 1 1 8   -19 9  o 51.179  1.5415 26.328  1.5766  27.340  2.2853  25.409  2.1779  52.114  2.1926 50.244  2.1673 1.869781       3.082936  
1 1 1 8   -19 10 o 33.399  1.4311 11.193  0.9560  11.193  0.9560  ?       ?       33.399  1.4311 ?       ?      ?              ?         
1 1 1 8   -19 11 o 27.919  1.2152 7.8159  0.6786  7.8159  0.6786  ?       ?       27.919  1.2152 ?       ?      ?              ?         
1 1 1 8   -19 12 o 24.619  0.8252 6.0603  0.4040  5.9101  0.5406  6.2503  0.6082  24.278  1.1133 24.960  1.2183 -0.6823368     1.650373  
1 1 1 8   -19 13 o 50.664  2.1391 25.981  2.1675  25.981  2.1675  ?       ?       50.664  2.1391 ?       ?      ?              ?         
1 1 1 8   -19 14 o 4.5479  1.4350 0.2054  0.1456  0.2054  0.1456  ?       ?       4.5479  1.4350 ?       ?      ?              ?         
1 1 1 8   -19 15 o 37.774  1.6102 14.404  1.2165  14.404  1.2165  ?       ?       37.774  1.6102 ?       ?      ?              ?         
1 1 1 8   -19 16 o 14.991  0.7734 2.2532  0.2319  2.2532  0.2319  ?       ?       14.991  0.7734 ?       ?      ?              ?         
1 1 1 8   -19 17 o 12.621  0.5705 1.5392  0.1397  1.3737  0.1740  1.8393  0.2344  11.705  0.7434 13.537  0.8657 -1.832556      1.141086  
1 1 1 8   -19 18 o 17.040  0.7954 2.9391  0.2622  2.8802  0.4267  2.9748  0.3324  16.885  1.2636 17.196  0.9665 -0.3112488     1.590836  
1 1 1 8   -19 19 o 4.1534  1.7299 0.0425  0.2382  0.0425  0.2382  ?       ?       4.1534  1.7299 ?       ?      ?              ?         
1 1 1 8   -19 20 o 7.0253  1.8469 0.3436  0.2407  0.3107  0.2553  0.6086  0.7242  5.6585  1.9048 8.3922  3.1649 -2.733683      3.693848  
1 1 1 8   -19 21 o 10.748  1.6193 1.4043  0.1821  1.4352  0.1887  0.9875  0.6941  11.943  0.7901 9.5518  3.1408 2.391655       3.238682  
1 1 1 8   -19 23 o 8.8296  1.0254 0.9117  0.1606  1.1946  0.2092  0.5053  0.2508  10.849  0.9641 6.8099  1.8099 4.039482       2.050711  
1 1 1 8   -19 24 o 7.9893  1.1248 0.7271  0.1667  0.8390  0.2085  0.5284  0.2778  9.0518  1.1516 6.9268  1.9326 2.124932       2.249693  
1 1 1 8   -19 25 o 5.4530  1.7500 0.3201  0.2159  0.3201  0.2159  ?       ?       5.4530  1.7500 ?       ?      ?              ?         
1 1 1 8   -19 26 o 9.9214  1.0379 0.9326  0.1889  0.6292  0.2287  1.5835  0.3350  7.5646  1.5647 12.278  1.3642 -4.713606      2.075871  
1 1 1 8   -19 27 o 7.7772  1.2580 0.6186  0.1860  0.4384  0.2264  0.9926  0.3261  6.2064  1.7489 9.3479  1.8087 -3.141504      2.516018  
1 1 1 8   -19 28 o 7.7615  1.7761 0.7002  0.3097  1.0859  0.5197  0.4878  0.3856  9.0537  2.6823 6.4693  2.3287 2.584383       3.552156  
1 1 1 8   -19 29 o 8.7427  1.1884 0.2610  0.2240  -0.2044 0.2474  2.3808  0.5280  3.1837  1.4973 14.302  1.8458 -11.11787      2.376715  
1 1 1 8   -18 0  o 48.402  2.0555 23.493  1.9897  23.493  1.9897  ?       ?       48.402  2.0555 ?       ?      ?              ?         
1 1 1 8   -18 1  o 75.587  2.2583 56.945  3.3899  62.144  5.1812  53.054  4.4824  78.558  3.2977 72.616  3.0864 5.941635       4.516690  
1 1 1 8   -18 2  o 64.564  1.9259 41.600  2.4746  44.627  3.7304  39.221  3.3070  66.639  2.7989 62.489  2.6461 4.149944       3.851713  
1 1 1 8   -18 3  f 62.863  2.6646 0.0000  0.0000  ?       ?       39.696  3.3501  ?       ?      62.863  2.6646 ?              ?         
1 1 1 8   -18 4  o 55.933  1.6777 31.362  1.8753  32.393  2.7180  30.425  2.5907  56.808  2.3923 55.059  2.3527 1.748760       3.355335  
1 1 1 8   -18 5  o 102.637 3.0593 106.723 6.2796  107.619 8.9488  105.854 8.8140  103.057 4.3417 102.218 4.3114 0.8391418      6.118667  
1 1 1 8   -18 6  o 56.710  2.0680 32.163  2.1923  31.787  2.6564  32.965  3.8823  56.259  2.3609 57.161  3.3959 -0.9020004     4.135910  
1 1 1 8   -18 7  o 26.476  0.8908 7.0177  0.4705  6.9972  0.6423  7.0415  0.6910  26.436  1.2149 26.517  1.3030 -0.8114624E-01 1.781523  
1 1 1 8   -18 8  o 62.503  1.8667 39.121  2.3253  41.639  3.4698  37.069  3.1328  64.310  2.6977 60.696  2.5807 3.613907       3.733345  
1 1 1 8   -18 9  o 50.755  1.5337 25.595  1.5459  28.318  2.3643  23.561  2.0430  53.080  2.2272 48.430  2.1093 4.649750       3.067457  
1 1 1 8   -18 10 o 45.822  1.3954 20.929  1.2730  22.782  1.9151  19.462  1.7040  47.622  2.0108 44.022  1.9354 3.599106       2.790880  
1 1 1 8   -18 11 o 14.471  0.7771 1.7079  0.1910  2.9109  0.4333  1.4177  0.2128  17.042  1.2713 11.900  0.8942 5.142205       1.554291  
1 1 1 8   -18 12 o 39.818  1.8137 15.925  1.4389  17.943  2.1299  14.232  1.9516  42.129  2.5278 37.508  2.6016 4.621002       3.627442  
1 1 1 8   -18 13 o 7.2644  1.3536 0.6714  0.2685  0.9867  0.2825  -2.2671 0.8625  9.9133  1.4250 4.6155  2.3018 5.297760       2.707206  
1 1 1 8   -18 14 o 31.549  1.3548 10.567  0.8100  12.562  1.0627  7.8016  1.2513  35.343  1.5034 27.756  2.2542 7.586952       2.709510  
1 1 1 8   -18 15 o 9.5997  1.5774 1.3562  0.1764  1.4287  0.1813  0.0764  0.7620  11.943  0.7592 7.2567  3.0620 4.686086       3.154703  
1 1 1 8   -18 16 o 23.063  0.7902 5.3581  0.3601  5.4450  0.4758  5.2415  0.5508  23.291  1.0214 22.835  1.2060 0.4562340      1.580458  
1 1 1 8   -18 17 o 5.3974  0.6789 0.2863  0.0704  0.3921  0.1113  0.2157  0.0909  6.2507  0.8904 4.5440  1.0250 1.706684       1.357780  
1 1 1 8   -18 18 f 20.034  0.9100 4.0302  0.3646  4.0302  0.3646  ?       ?       20.034  0.9100 ?       ?      ?              ?         
1 1 1 8   -18 19 o 8.9166  0.7644 0.7981  0.1363  0.7981  0.1363  ?       ?       8.9166  0.7644 ?       ?      ?              ?         
1 1 1 8   -18 20 o 17.091  0.6632 2.9221  0.2218  2.8548  0.2843  3.0269  0.3548  16.851  0.8435 17.330  1.0235 -0.4788284     1.326329  
1 1 1 8   -18 21 o 18.210  0.8797 3.3376  0.3204  3.3376  0.3204  ?       ?       18.210  0.8797 ?       ?      ?              ?         
1 1 1 8   -18 22 o 14.084  0.8232 1.9975  0.2319  1.9975  0.2319  ?       ?       14.084  0.8232 ?       ?      ?              ?         
1 1 1 8   -18 23 o 4.4741  1.6071 0.1784  0.1836  0.1784  0.1836  ?       ?       4.4741  1.6071 ?       ?      ?              ?         
1 1 1 8   -18 24 o 3.4913  1.1809 -0.4137 0.2243  -0.2904 0.3570  -0.4942 0.2883  3.9549  1.8444 3.0277  1.4752 0.9272351      2.361806  
1 1 1 8   -18 25 o 7.0980  1.5373 0.5718  0.2518  0.3345  0.3757  0.7653  0.3393  6.0011  2.2748 8.1949  2.0685 -2.193792      3.074604  
1 1 1 8   -18 26 o 9.1770  1.0462 0.8302  0.1802  0.6351  0.2202  1.2258  0.3135  7.6122  1.4996 10.742  1.4592 -3.129529      2.092348  
1 1 1 8   -18 27 o 3.7561  1.7369 0.0000  0.0000  ?       ?       -0.1857 0.3081  ?       ?      3.7561  1.7369 ?              ?         
1 1 1 8   -18 29 o 6.0807  1.8116 0.4308  0.2366  0.4308  0.2366  ?       ?       6.0807  1.8116 ?       ?      ?              ?         
1 1 1 8   -17 1  o 66.411  1.9786 43.972  2.6131  47.400  3.9595  41.327  3.4781  68.677  2.8826 64.145  2.7111 4.532097       3.957247  
1 1 1 8   -17 2  o 116.307 3.4688 136.861 8.0525  142.555 11.853  131.981 10.974  118.516 5.0004 114.099 4.8090 4.417046       6.937608  
1 1 1 8   -17 4  o 184.341 5.6113 352.400 20.676  359.915 29.858  345.477 28.659  186.156 8.0196 182.525 7.8507 3.630753       11.22268  
1 1 1 8   -17 5  o 34.076  1.0830 11.360  0.7285  13.377  1.1482  10.002  0.9426  36.547  1.5709 31.605  1.4911 4.942604       2.165921  
1 1 1 8   -17 6  o 79.079  4.7042 63.341  7.4402  63.341  7.4402  ?       ?       79.079  4.7042 ?       ?      ?              ?         
1 1 1 8   -17 7  o 61.126  2.6018 37.366  3.1648  40.589  4.7770  34.845  4.2251  63.446  3.7646 58.807  3.5924 4.638912       5.203622  
1 1 1 8   -17 8  o 105.072 3.8470 113.586 7.7158  116.167 9.6445  108.997 12.860  107.063 4.5041 103.080 6.2379 3.982712       7.694084  
1 1 1 8   -17 9  o 39.398  1.2161 15.379  0.9517  17.111  1.4535  14.080  1.2591  41.315  1.7591 37.481  1.6797 3.833363       2.432228  
1 1 1 8   -17 10 f 37.132  1.5710 13.819  1.1667  13.819  1.1667  ?       ?       37.132  1.5710 ?       ?      ?              ?         
1 1 1 8   -17 11 o 7.3414  0.8805 0.5670  0.1208  0.3239  0.1678  0.8284  0.1740  5.5857  1.4788 9.0971  0.9564 -3.511331      1.761083  
1 1 1 8   -17 12 o 55.157  1.6523 30.616  1.8218  30.347  2.5307  30.905  2.6246  54.911  2.3044 55.404  2.3686 -0.4925079     3.304606  
1 1 1 8   -17 13 o 16.124  0.6259 2.6070  0.2013  2.8286  0.2852  2.3867  0.2843  16.809  0.8483 15.439  0.9207 1.370351       1.251885  
1 1 1 8   -17 14 o 62.091  1.8597 39.017  2.3077  40.221  3.3433  37.921  3.1892  62.998  2.6535 61.184  2.6063 1.813778       3.719360  
1 1 1 8   -17 15 o 13.333  0.7435 1.7800  0.1983  1.7800  0.1983  ?       ?       13.333  0.7435 ?       ?      ?              ?         
1 1 1 8   -17 16 o 3.6742  0.8366 0.1034  0.0710  0.2181  0.1209  0.0429  0.0878  4.5910  1.2730 2.7575  1.0858 1.833467       1.673165  
1 1 1 8   -17 17 o 8.6522  0.7184 0.7500  0.1243  0.7500  0.1243  ?       ?       8.6522  0.7184 ?       ?      ?              ?         
1 1 1 8   -17 18 o 7.8911  0.5302 0.6217  0.0834  0.6912  0.1221  0.5609  0.1143  8.3032  0.7352 7.4790  0.7643 0.8242216      1.060477  
1 1 1 8   -17 19 o 28.440  1.2144 8.1542  0.6866  8.7859  1.0424  7.6701  0.9125  29.390  1.7733 27.489  1.6597 1.900818       2.428838  
1 1 1 8   -17 20 o 19.304  0.8615 3.7546  0.3320  3.9008  0.4875  3.6281  0.4535  19.651  1.2403 18.958  1.1960 0.6926136      1.723039  
1 1 1 8   -17 21 o 8.4043  0.9337 0.6529  0.1442  1.1464  0.2482  0.4011  0.1773  10.649  1.1652 6.1592  1.4594 4.490131       1.867483  
1 1 1 8   -17 22 o 6.5384  1.6358 0.0000  0.0000  ?       ?       0.4554  0.2136  ?       ?      6.5384  1.6358 ?              ?         
1 1 1 8   -17 24 o 14.600  0.9361 2.1610  0.2733  2.1610  0.2733  ?       ?       14.600  0.9361 ?       ?      ?              ?         
1 1 1 8   -17 25 o 6.0063  0.9323 0.3859  0.1689  0.8285  0.2054  -0.5369 0.2966  8.9979  1.1415 3.0146  1.4743 5.983220       1.864521  
1 1 1 8   -17 26 o 10.991  1.4403 0.0000  0.0000  ?       ?       1.2749  0.3166  ?       ?      10.991  1.4403 ?              ?         
1 1 1 8   -17 28 o 4.3646  1.2248 0.1134  0.1769  0.2660  0.2089  -0.2736 0.3328  5.0227  1.7229 3.7064  1.7412 1.316326       2.449538  
1 1 1 8   -17 29 o 3.5039  1.2379 -0.4049 0.2075  -0.3662 0.2226  -0.6623 0.5739  2.6474  1.2911 4.3604  2.1125 -1.712999      2.475829  
1 1 1 8   -16 0  o 64.715  1.9304 41.003  2.4517  47.395  3.9561  37.017  3.1240  68.695  2.8795 60.736  2.5718 7.959007       3.860737  
1 1 1 8   -16 1  o 96.363  2.8592 93.267  5.4931  98.258  8.1689  89.147  7.4215  98.687  4.1388 94.038  3.9460 4.649139       5.718462  
1 1 1 8   -16 2  o 171.954 7.5587 312.890 25.973  321.100 37.669  305.449 35.862  173.979 10.826 169.929 10.552 4.049652       15.11749  
1 1 1 8   -16 3  o 53.246  3.2849 0.0000  0.0000  ?       ?       28.512  3.4982  ?       ?      53.246  3.2849 ?              ?         
1 1 1 8   -16 4  o 53.011  1.5860 28.177  1.6814  28.201  2.3645  28.152  2.3915  53.034  2.2293 52.987  2.2567 0.4774857E-01  3.172081  
1 1 1 8   -16 5  o 64.599  1.9275 41.856  2.4882  42.910  3.6067  40.898  3.4372  65.371  2.7587 63.826  2.6926 1.544609       3.854930  
1 1 1 8   -16 6  o 109.341 4.5913 120.974 10.040  120.974 10.040  ?       ?       109.341 4.5913 ?       ?      ?              ?         
1 1 1 8   -16 7  o 26.479  1.1874 7.0173  0.6288  7.0173  0.6288  ?       ?       26.479  1.1874 ?       ?      ?              ?         
1 1 1 8   -16 8  o 50.932  1.5302 25.909  1.5550  27.493  2.2987  24.574  2.1115  52.358  2.1951 49.505  2.1326 2.853546       3.060484  
1 1 1 8   -16 9  o 47.860  1.4431 22.838  1.3769  24.517  2.0499  21.457  1.8587  49.453  2.0726 46.267  2.0087 3.185646       2.886204  
1 1 1 8   -16 10 o 47.847  1.4363 22.959  1.3741  23.013  1.9231  22.902  1.9641  47.907  2.0071 47.788  2.0550 0.1185226      2.872515  
1 1 1 8   -16 11 o 32.619  1.3894 10.658  0.9065  10.658  0.9065  ?       ?       32.619  1.3894 ?       ?      ?              ?         
1 1 1 8   -16 12 o 51.852  1.8650 27.436  1.8684  28.601  2.3843  25.583  3.0077  53.347  2.2347 50.357  2.9864 2.990376       3.729968  
1 1 1 8   -16 13 f 93.775  4.0379 91.276  7.5725  90.521  10.625  92.054  10.795  93.395  5.6884 94.156  5.7324 -0.7608337     8.075808  
1 1 1 8   -16 14 o 25.636  1.0914 6.5116  0.5544  6.0065  0.7267  7.2151  0.8576  24.466  1.4851 26.807  1.5996 -2.341185      2.182713  
1 1 1 8   -16 15 o 34.885  2.0803 12.271  1.4514  12.271  1.4514  ?       ?       34.885  2.0803 ?       ?      ?              ?         
1 1 1 8   -16 16 o 47.866  2.0161 23.147  1.9300  23.147  1.9300  ?       ?       47.866  2.0161 ?       ?      ?              ?         
1 1 1 8   -16 17 o 18.583  0.6556 3.4726  0.2415  3.5428  0.3226  3.3831  0.3642  18.801  0.8580 18.366  0.9915 0.4355946      1.311167  
1 1 1 8   -16 18 o 24.359  0.7971 5.9759  0.3864  6.1031  0.5244  5.8249  0.5716  24.650  1.0636 24.069  1.1874 0.5813122      1.594148  
1 1 1 8   -16 19 o 29.061  0.9373 8.5185  0.5439  9.1367  0.7750  7.9184  0.7636  30.108  1.2871 28.015  1.3628 2.092525       1.874540  
1 1 1 8   -16 20 o 2.2613  0.7743 -0.2467 0.1070  -0.2179 0.1416  -0.2851 0.1633  2.2211  1.0707 2.3015  1.1187 -0.8042836E-01 1.548527  
1 1 1 8   -16 21 o 9.0971  0.8050 0.7703  0.1382  0.6538  0.1655  1.0388  0.2514  8.0563  1.0273 10.138  1.2397 -2.081725      1.610051  
1 1 1 8   -16 22 o 10.912  0.7578 1.1978  0.1585  1.1877  0.1974  1.2162  0.2659  10.862  0.9089 10.963  1.2129 -0.1011333     1.515628  
1 1 1 8   -16 23 o 11.770  1.1977 0.0000  0.0000  ?       ?       1.4055  0.2819  ?       ?      11.770  1.1977 ?              ?         
1 1 1 8   -16 24 o 5.5687  1.1014 0.3555  0.1447  0.5101  0.1760  0.0325  0.2544  6.9508  1.3137 4.1866  1.7681 2.764117       2.202724  
1 1 1 8   -16 25 o 4.1295  1.7589 0.0000  0.0000  ?       ?       0.0202  0.2554  ?       ?      4.1295  1.7589 ?              ?         
1 1 1 8   -16 27 o 7.7995  1.5686 0.6991  0.2115  0.7161  0.2269  0.5870  0.5832  8.2516  1.3752 7.3474  2.8198 0.9041839      3.137254  
1 1 1 8   -16 28 o 9.4966  1.1577 0.9424  0.2199  0.9424  0.2199  ?       ?       9.4966  1.1577 ?       ?      ?              ?         
1 1 1 8   -15 0  f 28.688  1.5220 8.3805  0.8589  9.6491  1.1803  6.9529  1.2521  31.039  1.9014 26.336  2.3772 4.702673       3.044061  
1 1 1 8   -15 1  o 124.660 3.7048 156.922 9.2233  162.399 13.492  152.117 12.638  126.674 5.3254 122.646 5.1521 4.028786       7.409697  
1 1 1 8   -15 2  o 115.345 3.4247 133.327 7.8523  143.587 11.925  125.473 10.433  119.194 5.0023 111.496 4.6789 7.697960       6.849444  
1 1 1 8   -15 3  o 95.678  3.5145 90.913  6.1844  96.653  11.376  88.504  7.3684  97.594  5.8281 93.762  3.9293 3.831528       7.028906  
1 1 1 8   -15 4  o 80.087  2.3727 64.412  3.7980  65.893  5.4913  63.053  5.2586  80.965  3.3911 79.209  3.3194 1.755531       4.745344  
1 1 1 8   -15 5  o 59.542  1.7761 35.358  2.1064  37.707  3.1566  33.472  2.8282  61.310  2.5743 57.773  2.4477 3.536037       3.552191  
1 1 1 8   -15 6  o 45.045  1.7132 20.519  1.4460  20.843  1.7676  19.863  2.5139  45.612  1.9377 44.479  2.8260 1.132191       3.426474  
1 1 1 8   -15 7  o 47.588  1.7122 22.979  1.5701  23.760  1.9907  21.694  2.5543  48.690  2.0442 46.485  2.7474 2.205166       3.424466  
1 1 1 8   -15 8  o 46.992  1.9719 22.136  1.8502  22.864  2.7116  21.501  2.5309  47.710  2.8417 46.274  2.7347 1.436832       3.943859  
1 1 1 8   -15 9  o 111.839 4.7605 128.440 10.648  128.359 15.055  128.521 15.063  111.804 6.7326 111.874 6.7320 -0.7053375E-01 9.520902  
1 1 1 8   -15 10 o 79.318  2.3516 63.235  3.7267  65.151  5.4210  61.518  5.1315  80.449  3.3692 78.187  3.2816 2.262238       4.703221  
1 1 1 8   -15 11 o 72.207  2.1411 52.436  3.0920  52.764  4.3841  52.111  4.3616  72.432  3.0263 71.982  3.0296 0.4501648      4.282190  
1 1 1 8   -15 12 o 84.242  2.5054 71.687  4.2209  71.272  5.9224  72.117  6.0172  83.998  3.5253 84.486  3.5610 -0.4877853     5.010877  
1 1 1 8   -15 13 o 32.610  1.3841 10.654  0.9027  10.654  0.9027  ?       ?       32.610  1.3841 ?       ?      ?              ?         
1 1 1 8   -15 14 o 41.347  1.7369 17.157  1.4363  17.157  1.4363  ?       ?       41.347  1.7369 ?       ?      ?              ?         
1 1 1 8   -15 15 o 65.315  2.7543 43.193  3.5979  43.193  3.5979  ?       ?       65.315  2.7543 ?       ?      ?              ?         
1 1 1 8   -15 16 o 32.011  1.3528 10.285  0.8661  10.285  0.8661  ?       ?       32.011  1.3528 ?       ?      ?              ?         
1 1 1 8   -15 17 o 25.099  0.8204 6.3381  0.4098  6.4933  0.5566  6.1545  0.6056  25.441  1.0940 24.758  1.2230 0.6824665      1.640859  
1 1 1 8   -15 18 o 3.3776  0.7741 0.0642  0.0757  -0.0952 0.1085  0.2152  0.1057  2.2136  1.0264 4.5416  1.1591 -2.328005      1.548205  
1 1 1 8   -15 19 o 10.074  0.5980 1.0368  0.1182  1.2138  0.1628  0.8394  0.1719  11.004  0.7397 9.1444  0.9399 1.859496       1.196078  
1 1 1 8   -15 20 o 13.392  0.7813 1.7992  0.2093  1.7992  0.2093  ?       ?       13.392  0.7813 ?       ?      ?              ?         
1 1 1 8   -15 21 o 4.1182  1.4541 0.1504  0.1497  0.1504  0.1497  ?       ?       4.1182  1.4541 ?       ?      ?              ?         
1 1 1 8   -15 22 o 9.0288  0.9899 0.8216  0.1788  0.8216  0.1788  ?       ?       9.0288  0.9899 ?       ?      ?              ?         
1 1 1 8   -15 23 o 12.281  1.1754 0.0000  0.0000  ?       ?       1.5284  0.2887  ?       ?      12.281  1.1754 ?              ?         
1 1 1 8   -15 24 o 9.4644  1.4999 1.1383  0.2195  1.2320  0.2391  0.6359  0.5539  11.018  1.0851 7.9104  2.7966 3.107944       2.999709  
1 1 1 8   -15 25 o 5.4577  1.5891 0.1393  0.1693  0.1221  0.1767  0.3318  0.5900  4.0577  1.5536 6.8577  2.7726 -2.800007      3.178241  
1 1 1 8   -15 26 o 14.778  0.9505 2.2252  0.2809  2.2252  0.2809  ?       ?       14.778  0.9505 ?       ?      ?              ?         
1 1 1 8   -15 28 o 7.4418  1.8443 0.0000  0.0000  ?       ?       0.6362  0.2734  ?       ?      7.4418  1.8443 ?              ?         
1 1 1 8   -14 0  o 46.732  1.4094 21.850  1.3166  22.446  1.9002  21.301  1.8259  47.343  2.0068 46.120  1.9795 1.222847       2.818800  
1 1 1 8   -14 1  o 91.714  2.7136 84.100  4.9569  89.380  7.4291  79.863  6.6549  94.282  3.9398 89.146  3.7326 5.135796       5.427197  
1 1 1 8   -14 2  o 79.437  2.3529 62.980  3.7213  67.136  5.5931  59.679  4.9847  81.766  3.4202 77.108  3.2323 4.657745       4.705862  
1 1 1 8   -14 3  o 31.462  1.5214 0.0000  0.0000  ?       ?       9.9069  0.9574  ?       ?      31.462  1.5214 ?              ?         
1 1 1 8   -14 4  o 82.989  3.4852 68.558  5.7221  75.717  8.9150  63.542  7.4620  86.590  5.1478 79.388  4.6996 7.201767       6.970400  
1 1 1 8   -14 5  o 55.290  2.3295 28.789  2.4463  36.886  4.3655  25.083  2.9536  60.582  3.6030 49.999  2.9537 10.58359       4.658949  
1 1 1 8   -14 6  o 52.215  1.9143 27.909  1.9537  30.926  2.5984  23.986  2.9633  55.548  2.3389 48.882  3.0311 6.665974       3.828550  
1 1 1 8   -14 7  o 56.286  1.6868 31.374  1.8827  34.702  2.9021  28.956  2.4739  58.827  2.4666 53.746  2.3015 5.080891       3.373595  
1 1 1 8   -14 8  o 40.109  1.2185 16.048  0.9753  17.083  1.4381  15.167  1.3272  41.300  1.7410 38.917  1.7051 2.382992       2.436905  
1 1 1 8   -14 9  o 48.494  1.4484 23.468  1.4008  24.895  2.0787  22.281  1.8960  49.837  2.0855 47.152  2.0105 2.685814       2.896801  
1 1 1 8   -14 10 o 45.448  1.3657 20.634  1.2390  21.755  1.8225  19.671  1.6895  46.590  1.9559 44.305  1.9066 2.284927       2.731403  
1 1 1 8   -14 11 o 166.673 5.0354 286.139 16.785  286.629 23.777  285.652 23.699  166.811 7.1270 166.535 7.1153 0.2765961      10.07083  
1 1 1 8   -14 12 o 62.711  1.8600 39.447  2.3309  40.648  3.3811  38.359  3.2178  63.617  2.6573 61.805  2.6032 1.811855       3.719953  
1 1 1 8   -14 13 o 29.179  1.2459 8.5251  0.7271  8.5251  0.7271  ?       ?       29.179  1.2459 ?       ?      ?              ?         
1 1 1 8   -14 14 o 59.175  1.7613 35.181  2.0823  36.458  3.0299  34.038  2.8666  60.187  2.5171 58.163  2.4643 2.024338       3.522568  
1 1 1 8   -14 15 o 40.958  1.2372 16.778  1.0113  17.812  1.4910  15.896  1.3761  42.121  1.7699 39.795  1.7290 2.326073       2.474321  
1 1 1 8   -14 16 o 32.748  1.0139 10.676  0.6573  10.188  0.8616  11.354  1.0165  31.868  1.3518 33.628  1.5114 -1.760002      2.027718  
1 1 1 8   -14 17 f 35.248  1.0772 12.491  0.7586  12.492  1.0491  12.490  1.0983  35.254  1.4879 35.243  1.5582 0.1125717E-01  2.154439  
1 1 1 8   -14 18 o 29.804  0.9292 8.9319  0.5536  9.1414  0.7775  8.7165  0.7885  30.161  1.2890 29.446  1.3389 0.7149754      1.858495  
1 1 1 8   -14 19 o 10.870  0.6181 1.2042  0.1321  1.3349  0.1780  1.0440  0.1971  11.541  0.7713 10.200  0.9662 1.341039       1.236281  
1 1 1 8   -14 20 o 21.049  0.8592 4.4788  0.3568  4.3542  0.5473  4.5709  0.4706  20.781  1.3169 21.317  1.1038 -0.5369434     1.718349  
1 1 1 8   -14 21 o 17.401  1.1481 3.1094  0.3559  3.1481  0.4191  3.0093  0.6738  17.664  1.1864 17.138  1.9659 0.5258389      2.296116  
1 1 1 8   -14 22 o 8.7344  1.5063 0.8848  0.1798  0.9173  0.1892  0.5848  0.5752  9.5431  0.9915 7.9258  2.8448 1.617344       3.012625  
1 1 1 8   -14 23 o 16.930  0.7117 2.6995  0.2276  2.3526  0.2732  3.4871  0.4116  15.285  0.8936 18.574  1.1080 -3.289352      1.423444  
1 1 1 8   -14 24 o 8.6248  1.6834 0.0000  0.0000  ?       ?       0.7915  0.2800  ?       ?      8.6248  1.6834 ?              ?         
1 1 1 8   -14 25 o 19.618  1.1183 4.0103  0.4366  3.8427  0.6415  4.1549  0.5959  19.192  1.6712 20.044  1.4865 -0.8513889     2.236608  
1 1 1 8   -14 26 o 3.7473  1.8349 -0.8229 0.4634  -0.8229 0.4634  ?       ?       3.7473  1.8349 ?       ?      ?              ?         
1 1 1 8   -14 27 o 10.961  1.2065 0.0000  0.0000  ?       ?       1.2490  0.2645  ?       ?      10.961  1.2065 ?              ?         
1 1 1 8   -13 0  o 127.470 3.7722 163.492 9.6064  168.413 13.985  159.095 13.218  129.270 5.4093 125.670 5.2592 3.600372       7.544480  
1 1 1 8   -13 1  o 118.534 4.9866 142.063 11.803  137.476 16.152  147.319 17.289  116.511 6.9315 120.557 7.1707 -4.045586      9.973144  
1 1 1 8   -13 2  o 101.814 4.2696 104.671 8.6936  105.366 12.376  103.995 12.215  102.145 6.0581 101.484 6.0180 0.6604309      8.539185  
1 1 1 8   -13 3  o 161.678 4.8073 263.858 15.501  276.881 22.977  252.980 21.000  165.279 6.9510 158.076 6.6425 7.202454       9.614536  
1 1 1 8   -13 4  o 53.649  1.6053 28.627  1.7142  30.823  2.5824  26.897  2.2921  55.473  2.3276 51.824  2.2115 3.649509       3.210634  
1 1 1 8   -13 5  o 120.024 3.5552 144.305 8.4898  154.430 12.819  136.394 11.331  123.718 5.1806 116.329 4.8703 7.388733       7.110497  
1 1 1 8   -13 6  o 32.317  1.0350 9.8287  0.6418  12.726  1.1172  8.4012  0.7841  35.658  1.5665 28.975  1.3531 6.683235       2.070022  
1 1 1 8   -13 7  o 146.533 4.3638 216.859 12.744  229.144 19.010  206.832 17.174  150.231 6.3269 142.834 6.0119 7.396835       8.727669  
1 1 1 8   -13 8  o 96.702  2.8640 94.128  5.5376  95.575  7.9463  92.762  7.7212  97.419  4.0784 95.984  4.0221 1.434975       5.728062  
1 1 1 8   -13 9  o 69.104  2.0465 47.718  2.8184  50.572  4.2056  45.391  3.7973  70.964  2.9632 67.244  2.8235 3.720070       4.093037  
1 1 1 8   -13 10 o 43.613  1.3098 18.904  1.1365  20.519  1.7176  17.646  1.5157  45.255  1.8977 41.972  1.8057 3.282856       2.619514  
1 1 1 8   -13 11 o 68.664  2.0341 47.286  2.7897  48.988  4.0729  45.782  3.8290  69.821  2.9167 67.507  2.8360 2.313782       4.068158  
1 1 1 8   -13 12 o 28.919  0.9292 8.1837  0.5313  9.7919  0.8290  7.0629  0.6921  31.276  1.3253 26.563  1.3027 4.713070       1.858389  
1 1 1 8   -13 13 o 73.759  2.1863 54.710  3.2238  55.825  4.6444  53.673  4.4783  74.480  3.1179 73.038  3.0657 1.441933       4.372657  
1 1 1 8   -13 14 o 58.341  1.7327 34.158  2.0194  35.445  2.9439  33.015  2.7752  59.373  2.4791 57.309  2.4212 2.064384       3.465313  
1 1 1 8   -13 15 o 46.284  1.9396 21.509  1.7954  21.509  1.7954  ?       ?       46.284  1.9396 ?       ?      ?              ?         
1 1 1 8   -13 16 o 44.832  2.6733 20.315  2.3970  20.315  2.3970  ?       ?       44.832  2.6733 ?       ?      ?              ?         
1 1 1 8   -13 17 o 26.201  1.2909 6.2950  0.6038  5.6410  0.6950  8.3099  1.2199  23.701  1.4661 28.700  2.1252 -4.999063      2.581841  
1 1 1 8   -13 18 o 38.441  1.4584 15.336  1.0865  17.016  1.4252  13.005  1.6789  41.084  1.7345 35.799  2.3449 5.285175       2.916713  
1 1 1 8   -13 19 o 31.824  0.9944 10.189  0.6325  10.704  0.9069  9.7000  0.8827  32.611  1.3906 31.038  1.4219 1.572304       1.988848  
1 1 1 8   -13 20 o 32.442  1.0102 10.577  0.6515  10.225  0.8689  11.028  0.9847  31.842  1.3644 33.043  1.4900 -1.200890      2.020310  
1 1 1 8   -13 21 o 22.722  0.7730 5.1238  0.3448  4.8359  0.4419  5.5720  0.5514  21.929  1.0076 23.515  1.1725 -1.586302      1.546022  
1 1 1 8   -13 22 o 6.1870  1.1005 0.4025  0.1298  0.4053  0.1571  0.3964  0.2300  6.2153  1.3057 6.1587  1.7718 0.5662346E-01  2.200902  
1 1 1 8   -13 23 o 6.1510  1.5627 0.3413  0.2380  0.2909  0.4110  0.3667  0.2919  6.1997  2.3706 6.1022  2.0368 0.9751272E-01  3.125451  
1 1 1 8   -13 24 o 9.2343  0.9436 0.8604  0.1743  0.8604  0.1743  ?       ?       9.2343  0.9436 ?       ?      ?              ?         
1 1 1 8   -13 25 o 13.860  1.0305 1.6766  0.2428  2.6067  0.5430  1.4441  0.2715  15.813  1.7171 11.906  1.1400 3.906978       2.061074  
1 1 1 8   -12 0  o 87.380  2.5809 76.329  4.4990  79.905  6.6539  73.317  6.1064  89.254  3.7275 85.506  3.5707 3.747665       5.161797  
1 1 1 8   -12 1  o 119.741 3.5406 143.960 8.4692  148.212 12.342  140.175 11.643  121.400 5.0830 118.082 4.9302 3.317757       7.081241  
1 1 1 8   -12 2  o 228.639 6.8502 532.769 31.282  550.615 45.688  517.020 42.921  232.163 9.8396 225.115 9.5331 7.048386       13.70030  
1 1 1 8   -12 3  o 102.660 3.0669 104.254 6.2253  116.221 9.7310  95.963  8.0996  107.553 4.5238 97.768  4.1423 9.784935       6.133796  
1 1 1 8   -12 5  o 101.156 2.9879 102.155 6.0157  109.106 9.0594  96.671  8.0456  104.201 4.3471 98.110  4.1003 6.091408       5.975756  
1 1 1 8   -12 6  o 163.954 4.8776 271.856 15.963  282.846 23.473  262.400 21.773  166.986 7.0284 160.921 6.7650 6.065048       9.755185  
1 1 1 8   -12 7  o 62.676  1.8566 39.302  2.3241  40.706  3.3955  38.065  3.1878  63.724  2.6642 61.627  2.5864 2.097363       3.713140  
1 1 1 8   -12 8  f 61.540  1.8244 37.905  2.2428  39.155  3.2699  36.794  3.0819  62.495  2.6162 60.586  2.5434 1.909046       3.648738  
1 1 1 8   -12 9  o 58.363  1.7374 34.087  2.0257  35.375  2.9518  32.941  2.7850  59.401  2.4847 57.325  2.4292 2.076412       3.474841  
1 1 1 8   -12 10 o 73.569  2.1775 54.248  3.1986  56.411  4.6909  52.368  4.3729  74.932  3.1301 72.207  3.0280 2.724426       4.355066  
1 1 1 8   -12 11 o 75.282  2.2277 56.692  3.3415  60.094  4.9936  53.934  4.4967  77.307  3.2297 73.256  3.0691 4.050346       4.455417  
1 1 1 8   -12 12 o 47.045  2.0161 21.781  1.8719  25.075  2.9544  19.573  2.4195  49.946  2.9576 44.143  2.7406 5.802910       4.032146  
1 1 1 8   -12 13 o 75.706  3.1935 57.423  4.7996  62.566  7.3474  53.595  6.3389  78.603  4.6737 72.810  4.3531 5.793106       6.386944  
1 1 1 8   -12 14 o 44.613  1.6562 20.302  1.4061  21.079  1.7576  18.919  2.3437  45.849  1.9168 43.377  2.7015 2.471401       3.312457  
1 1 1 8   -12 15 o 40.825  1.2268 16.518  0.9907  15.466  1.2926  18.015  1.5423  39.275  1.6456 42.375  1.8198 -3.100071      2.453542  
1 1 1 8   -12 16 o 80.115  2.3951 65.089  3.8373  64.580  5.3780  65.616  5.4767  79.802  3.3696 80.428  3.4048 -0.6256866     4.790249  
1 1 1 8   -12 17 o 36.819  1.1227 13.611  0.8252  13.517  1.1311  13.717  1.2066  36.688  1.5414 36.949  1.6328 -0.2604828     2.245490  
1 1 1 8   -12 18 o 6.5551  1.0168 0.4308  0.1333  0.4308  0.1333  ?       ?       6.5551  1.0168 ?       ?      ?              ?         
1 1 1 8   -12 19 o 25.174  0.9644 6.2168  0.4460  5.9900  0.5296  6.7697  0.8270  24.430  1.0839 25.918  1.5954 -1.487196      1.928736  
1 1 1 8   -12 20 o 20.275  0.9801 4.1419  0.3960  4.1590  0.5860  4.1275  0.5372  20.307  1.4428 20.243  1.3270 0.6373978E-01  1.960207  
1 1 1 8   -12 21 f 21.788  0.7411 4.7363  0.3197  4.5294  0.4193  5.0233  0.4940  21.231  0.9876 22.345  1.1054 -1.114027      1.482268  
1 1 1 8   -12 22 o 10.653  0.8276 1.1400  0.1763  1.1400  0.1763  ?       ?       10.653  0.8276 ?       ?      ?              ?         
1 1 1 8   -12 23 o 13.894  0.7924 1.9401  0.2202  1.9401  0.2202  ?       ?       13.894  0.7924 ?       ?      ?              ?         
1 1 1 8   -11 0  o 145.586 4.3002 212.385 12.481  223.600 18.565  203.136 16.860  149.057 6.2274 142.115 5.9318 6.942886       8.600362  
1 1 1 8   -11 1  o 198.196 5.8882 395.294 23.245  419.144 34.817  376.113 31.223  203.500 8.5546 192.892 8.0934 10.60750       11.77646  
1 1 1 8   -11 2  o 23.100  0.8782 5.3010  0.4042  4.9217  0.5436  5.7702  0.6045  22.182  1.2252 24.018  1.2584 -1.835842      1.756378  
1 1 1 8   -11 3  o 168.781 5.0005 285.686 16.796  305.019 25.320  270.496 22.444  173.800 7.2842 163.761 6.8528 10.03979       10.00098  
1 1 1 8   -11 4  o 130.486 3.8582 171.092 10.059  175.630 14.613  167.004 13.868  132.118 5.5301 128.854 5.3814 3.264191       7.716355  
1 1 1 8   -11 5  o 110.524 3.2657 122.367 7.2023  127.968 10.627  117.610 9.7949  112.845 4.7087 108.202 4.5262 4.643227       6.531356  
1 1 1 8   -11 6  o 127.307 3.7672 162.731 9.5705  169.661 14.114  156.832 13.022  129.791 5.4371 124.823 5.2160 4.968277       7.534487  
1 1 1 8   -11 7  o 88.412  2.6099 78.285  4.6071  81.311  6.7558  75.654  6.2991  90.000  3.7532 86.824  3.6275 3.175949       5.219722  
1 1 1 8   -11 8  f 83.841  3.0756 69.173  4.7344  74.668  8.7698  66.912  5.6244  86.042  5.0962 81.640  3.4446 4.402191       6.151129  
1 1 1 8   -11 9  o 33.903  1.5457 11.151  1.0312  13.844  1.6426  9.3990  1.3247  37.174  2.2093 30.631  2.1624 6.543150       3.091461  
1 1 1 8   -11 10 f 82.549  2.9697 69.756  4.7486  73.613  6.1067  63.857  7.5523  85.567  3.5684 79.531  4.7480 6.036400       5.939443  
1 1 1 8   -11 11 o 107.134 3.1788 115.756 6.8037  119.476 9.9059  112.433 9.3610  108.747 4.5546 105.520 4.4356 3.226341       6.357602  
1 1 1 8   -11 12 o 75.168  3.1433 56.809  4.7255  56.809  4.7255  ?       ?       75.168  3.1433 ?       ?      ?              ?         
1 1 1 8   -11 13 o 43.464  1.2970 18.416  1.1053  21.519  1.7906  16.505  1.4049  46.337  1.9322 40.590  1.7306 5.746426       2.593927  
1 1 1 8   -11 14 o 47.846  1.4302 22.654  1.3566  25.174  2.0940  20.832  1.7810  50.105  2.0896 45.587  1.9533 4.517735       2.860415  
1 1 1 8   -11 15 f 71.457  2.9940 51.469  4.2789  51.469  4.2789  ?       ?       71.457  2.9940 ?       ?      ?              ?         
1 1 1 8   -11 16 o 20.221  0.8701 4.0360  0.3481  4.4930  0.5428  3.7169  0.4536  21.177  1.2816 19.264  1.1772 1.913025       1.740204  
1 1 1 8   -11 17 o 20.371  0.9093 4.1599  0.3704  4.2082  0.5298  4.1138  0.5180  20.486  1.2931 20.256  1.2787 0.2304592      1.818608  
1 1 1 8   -11 18 o 22.808  0.7531 5.2000  0.3405  5.1091  0.4505  5.3211  0.5199  22.579  0.9976 23.036  1.1285 -0.4567604     1.506239  
1 1 1 8   -11 19 o 22.365  1.0076 5.0166  0.4507  5.0166  0.4507  ?       ?       22.365  1.0076 ?       ?      ?              ?         
1 1 1 8   -11 20 o 19.573  0.9261 3.8436  0.3625  3.8436  0.3625  ?       ?       19.573  0.9261 ?       ?      ?              ?         
1 1 1 8   -10 0  o 193.349 5.7243 376.064 22.097  390.801 32.427  363.289 30.192  196.849 8.2365 189.848 7.9516 7.001038       11.44854  
1 1 1 8   -10 1  o 187.742 5.5503 354.648 20.813  366.278 30.379  344.359 28.573  190.615 7.9687 184.868 7.7280 5.747223       11.10055  
1 1 1 8   -10 2  o 103.903 3.0632 107.496 6.3316  115.053 9.5677  101.608 8.4455  107.122 4.4658 100.684 4.1941 6.438004       6.126488  
1 1 1 8   -10 3  o 228.446 6.8012 528.372 31.058  539.545 44.811  518.044 43.084  230.740 9.7103 226.152 9.5254 4.587875       13.60234  
1 1 1 8   -10 4  o 114.596 3.3773 131.031 7.7055  139.579 11.582  124.243 10.321  117.918 4.9110 111.275 4.6377 6.643211       6.754685  
1 1 1 8   -10 5  o 79.391  2.9346 59.398  4.0718  71.207  8.3664  55.733  4.6611  84.195  4.9685 74.588  3.1246 9.606796       5.869300  
1 1 1 8   -10 6  o 97.025  4.0604 93.958  7.8236  88.182  10.351  101.655 11.948  93.602  5.5293 100.448 5.9476 -6.845978      8.120738  
1 1 1 8   -10 7  o 51.092  1.5225 26.121  1.5553  26.590  2.2333  25.679  2.1673  51.537  2.1667 50.647  2.1396 0.8900986      3.045054  
1 1 1 8   -10 8  o 82.238  2.4296 67.607  3.9850  70.966  5.9084  64.803  5.3973  84.099  3.5128 80.376  3.3576 3.723129       4.859292  
1 1 1 8   -10 9  o 67.156  1.9912 44.978  2.6636  47.840  3.9896  42.676  3.5777  69.068  2.8882 65.243  2.7418 3.825325       3.982328  
1 1 1 8   -10 10 o 46.334  1.3829 21.206  1.2692  23.591  1.9673  19.505  1.6612  48.533  2.0268 44.135  1.8820 4.398201       2.765813  
1 1 1 8   -10 11 o 50.730  2.1830 25.791  2.2149  25.791  2.2149  ?       ?       50.730  2.1830 ?       ?      ?              ?         
1 1 1 8   -10 12 o 99.714  2.9614 99.213  5.8550  108.744 9.0229  92.281  7.6951  103.769 4.3476 95.659  4.0221 8.109482       5.922770  
1 1 1 8   -10 13 o 50.341  2.1007 25.467  2.1146  25.769  3.0271  25.180  2.9553  50.630  2.9894 50.052  2.9522 0.5787086      4.201417  
1 1 1 8   -10 14 o 16.974  0.6801 2.8463  0.2243  3.0327  0.3683  2.7364  0.2829  17.409  1.0578 16.538  0.8552 0.8705120      1.360256  
1 1 1 8   -10 15 o 80.776  2.4037 65.547  3.8698  69.416  5.7714  62.386  5.2161  82.914  3.4803 78.639  3.3165 4.275787       4.807476  
1 1 1 8   -10 16 o 40.567  1.2094 16.482  0.9804  17.091  1.4239  15.932  1.3518  41.278  1.7248 39.856  1.6959 1.421776       2.418885  
1 1 1 8   -10 17 o 21.578  0.9492 4.6623  0.4096  4.6623  0.4096  ?       ?       21.578  0.9492 ?       ?      ?              ?         
1 1 1 8   -10 18 f 50.655  2.1314 25.889  2.1593  25.889  2.1593  ?       ?       50.655  2.1314 ?       ?      ?              ?         
1 1 1 8   -10 19 o 12.037  1.0275 1.6796  0.1968  1.1005  0.3713  1.9059  0.2321  10.282  1.8749 13.792  0.8413 -3.509652      2.055064  
1 1 1 8   -9  0  o 163.909 4.8417 269.750 15.861  275.909 22.948  264.116 21.947  165.689 6.9250 162.128 6.7684 3.561447       9.683364  
1 1 1 8   -9  1  o 88.900  2.6485 78.590  4.6804  84.031  7.1028  74.415  6.2223  91.595  3.8773 86.204  3.6091 5.390640       5.297043  
1 1 1 8   -9  2  o 89.313  3.7283 0.0000  0.0000  ?       ?       79.891  6.6597  ?       ?      89.313  3.7283 ?              ?         
1 1 1 8   -9  3  o 125.117 5.2274 157.474 13.076  160.308 18.806  154.822 18.193  126.200 7.4510 124.034 7.3339 2.165627       10.45479  
1 1 1 8   -9  4  o 167.723 7.0512 283.062 23.531  302.706 35.515  267.691 31.416  172.810 10.276 162.635 9.6585 10.17407       14.10232  
1 1 1 8   -9  5  o 184.649 5.4666 342.337 20.112  362.223 30.055  326.211 27.065  189.439 7.9326 179.859 7.5240 9.579819       10.93329  
1 1 1 8   -9  6  o 179.771 5.3285 323.616 19.028  350.024 29.020  303.702 25.201  186.085 7.7975 173.458 7.2642 12.62720       10.65695  
1 1 1 8   -9  7  o 149.880 4.4356 225.047 13.228  240.704 19.964  212.794 17.661  154.458 6.4626 145.301 6.0773 9.155991       8.871287  
1 1 1 8   -9  8  o 149.196 4.4249 223.297 13.137  238.470 19.812  211.393 17.549  153.646 6.4474 144.745 6.0622 8.901245       8.849798  
1 1 1 8   -9  9  o 101.545 3.0054 102.718 6.0599  111.385 9.2619  96.231  8.0131  105.236 4.4005 97.854  4.0944 7.382385       6.010715  
1 1 1 8   -9  10 o 84.285  3.5304 71.416  5.9334  74.983  8.8101  68.456  8.0267  86.186  5.1111 82.384  4.8715 3.801033       7.060807  
1 1 1 8   -9  11 o 70.773  2.9636 49.714  4.1465  55.241  6.4841  45.890  5.3934  74.028  4.3795 67.517  3.9941 6.510460       5.927283  
1 1 1 8   -9  12 o 61.539  1.8168 37.672  2.2214  40.743  3.3830  35.345  2.9455  63.718  2.6546 59.360  2.4810 4.357685       3.633542  
1 1 1 8   -9  13 o 33.714  1.0158 11.372  0.6847  11.755  0.9822  11.010  0.9550  34.266  1.4333 33.162  1.4399 1.103317       2.031653  
1 1 1 8   -9  14 o 14.885  0.5119 2.1332  0.1495  2.7104  0.2408  1.7717  0.1906  16.461  0.7316 13.308  0.7161 3.152085       1.023742  
1 1 1 8   -9  15 o 62.963  1.8663 39.838  2.3500  40.270  3.3522  39.420  3.2952  63.298  2.6480 62.628  2.6307 0.6695442      3.732637  
1 1 1 8   -9  16 o 47.537  1.4093 22.660  1.3388  23.314  1.9419  22.068  1.8483  48.188  2.0149 46.886  1.9710 1.301647       2.818666  
1 1 1 8   -9  17 o 65.970  1.9577 43.923  2.5814  43.013  3.5732  44.916  3.7332  65.264  2.7375 66.677  2.7995 -1.413399      3.915493  
1 1 1 8   -8  0  o 195.433 5.7680 384.054 22.544  386.625 32.067  381.542 31.701  196.077 8.1770 194.789 8.1374 1.287903       11.53604  
1 1 1 8   -8  1  o 315.354 13.504 1025.45 85.125  1046.40 122.793 1006.06 118.113 318.357 19.285 312.351 18.907 6.005981       27.00756  
1 1 1 8   -8  2  o 149.272 8.8233 0.0000  0.0000  ?       ?       224.448 26.342  ?       ?      149.272 8.8233 ?              ?         
1 1 1 8   -8  3  o 194.333 5.7491 378.017 22.244  402.648 33.426  358.440 29.800  199.944 8.3589 188.721 7.8953 11.22273       11.49816  
1 1 1 8   -8  4  o 134.872 3.9777 182.031 10.706  190.221 15.784  175.054 14.570  137.664 5.7329 132.080 5.5156 5.584061       7.955414  
1 1 1 8   -8  5  o 118.620 4.2522 143.121 9.7253  148.464 12.353  134.410 15.773  121.647 5.0774 115.594 6.8224 6.052780       8.504463  
1 1 1 8   -8  6  o 193.249 5.7317 376.122 22.105  392.461 32.579  362.184 30.091  197.090 8.2650 189.409 7.9434 7.681183       11.46332  
1 1 1 8   -8  7  o 158.751 4.6996 251.414 14.796  274.478 22.769  234.556 19.467  164.935 6.9025 152.568 6.3797 12.36671       9.399235  
1 1 1 8   -8  8  o 106.898 4.4796 114.120 9.4983  124.406 14.603  106.576 12.505  110.992 6.5783 102.804 6.0821 8.188293       8.959116  
1 1 1 8   -8  9  o 104.401 3.0853 108.892 6.4122  116.128 9.6447  103.159 8.5842  107.476 4.4869 101.326 4.2359 6.149704       6.170524  
1 1 1 8   -8  10 o 80.513  2.3775 64.074  3.7825  71.406  5.9283  59.040  4.9124  84.324  3.5152 76.703  3.2022 7.620811       4.755078  
1 1 1 8   -8  11 o 148.975 4.4384 225.244 13.219  229.518 19.034  221.262 18.372  150.320 6.3311 147.631 6.2223 2.689117       8.876879  
1 1 1 8   -8  12 o 66.063  1.9477 43.738  2.5707  45.119  3.7424  42.505  3.5373  67.046  2.7909 65.081  2.7177 1.964630       3.895489  
1 1 1 8   -8  13 o 56.540  1.6681 32.064  1.8863  32.237  2.6780  31.893  2.6574  56.692  2.3619 56.389  2.3563 0.3029709      3.336289  
1 1 1 8   -8  14 o 157.855 5.9283 259.401 17.600  260.188 30.521  259.009 21.543  156.938 9.7238 158.772 6.7844 -1.834595      11.85667  
1 1 1 8   -8  15 o 36.094  1.5305 13.024  1.1014  13.602  1.6362  12.546  1.4893  36.820  2.2218 35.367  2.1055 1.453407       3.060996  
1 1 1 8   -7  0  o 472.599 20.765 2365.29 196.187 2407.45 282.375 2325.96 272.774 476.423 29.635 468.776 29.094 7.647461       41.52958  
1 1 1 8   -7  1  o 171.136 5.0426 293.809 17.252  289.306 23.996  298.626 24.822  169.785 7.0666 172.486 7.1954 -2.701813      10.08516  
1 1 1 8   -7  2  o 365.976 13.614 1365.26 92.521  1413.49 165.875 1343.48 111.473 368.744 22.492 363.208 15.346 5.535675       27.22813  
1 1 1 8   -7  3  o 127.107 3.7399 161.905 9.5047  164.243 13.634  159.694 13.257  127.998 5.3258 126.217 5.2518 1.780937       7.479727  
1 1 1 8   -7  4  o 81.119  2.3928 65.728  3.8750  68.309  5.6888  63.493  5.2929  82.600  3.4436 79.638  3.3231 2.961487       4.785517  
1 1 1 8   -7  5  o 196.406 8.2757 388.803 32.508  388.803 32.508  ?       ?       196.406 8.2757 ?       ?      ?              ?         
1 1 1 8   -7  6  o 241.823 10.343 587.823 49.098  673.101 79.081  534.334 62.631  255.359 15.484 228.287 13.718 27.07190       20.68655  
1 1 1 8   -7  7  o 70.558  2.0988 49.806  2.9595  51.138  4.2879  48.594  4.0900  71.457  3.0003 69.659  2.9357 1.798286       4.197672  
1 1 1 8   -7  8  o 205.225 6.1377 425.517 25.073  451.999 37.717  404.547 33.563  210.814 8.9456 199.637 8.4060 11.17686       12.27540  
1 1 1 8   -7  9  o 86.905  2.5848 75.344  4.4718  80.106  6.7237  71.567  5.9883  89.344  3.7628 84.465  3.5448 4.879242       5.169560  
1 1 1 8   -7  10 o 92.543  2.7311 86.036  5.0541  86.960  7.2271  85.151  7.0708  93.027  3.8844 92.059  3.8403 0.9679260      5.462294  
1 1 1 8   -7  11 o 35.845  1.0794 12.542  0.7581  14.421  1.2294  11.389  0.9630  37.957  1.6195 33.734  1.4274 4.222771       2.158764  
1 1 1 8   -7  12 o 30.571  0.9285 9.3533  0.5675  9.3453  0.8140  9.3610  0.7915  30.558  1.3319 30.584  1.2940 -0.2631569E-01 1.857030  
1 1 1 8   -7  13 o 95.156  4.0200 91.686  7.6231  87.375  10.270  96.976  11.376  92.717  5.5385 97.594  5.8281 -4.876740      8.040006  
1 1 1 8   -6  0  o 336.805 10.003 1141.94 67.092  1084.67 89.986  1213.61 100.678 327.465 13.740 346.145 14.543 -18.67993      20.00684  
1 1 1 8   -6  1  o 333.465 9.9430 1108.44 65.512  1020.54 85.059  1236.61 102.714 317.660 13.388 349.271 14.704 -31.61087      19.88610  
1 1 1 8   -6  2  o 96.614  2.8522 92.636  5.4745  100.248 8.3441  86.884  7.2541  100.064 4.1693 93.163  3.8932 6.901222       5.704434  
1 1 1 8   -6  3  o 144.088 4.2493 208.073 12.240  204.444 17.005  211.975 17.632  142.788 5.9545 145.387 6.0638 -2.598938      8.498583  
1 1 1 8   -6  4  o 63.722  2.6625 40.199  3.3642  37.378  4.4220  44.075  5.1836  61.101  3.6186 66.343  3.9067 -5.241215      5.325062  
1 1 1 8   -6  5  o 110.812 6.5381 123.357 14.490  123.357 14.490  ?       ?       110.812 6.5381 ?       ?      ?              ?         
1 1 1 8   -6  6  o 263.747 7.8749 703.533 41.413  742.166 61.541  671.559 55.986  270.246 11.386 257.248 10.882 12.99863       15.74982  
1 1 1 8   -6  7  o 121.672 3.5984 148.625 8.7561  147.206 12.312  150.076 12.455  121.085 5.0841 122.259 5.0936 -1.173546      7.196763  
1 1 1 8   -6  8  o 138.096 4.0865 190.567 11.221  204.767 17.010  179.627 14.931  142.586 5.9647 133.605 5.5876 8.981339       8.173038  
1 1 1 8   -6  9  o 100.711 2.9728 101.705 5.9806  104.911 8.7203  98.857  8.2178  102.201 4.2662 99.221  4.1411 2.980141       5.945566  
1 1 1 8   -6  10 o 47.513  1.4049 22.578  1.3339  23.164  1.9361  22.048  1.8403  48.099  2.0127 46.928  1.9607 1.171341       2.809855  
1 1 1 8   -6  11 o 73.250  2.1598 53.808  3.1625  54.871  4.5606  52.823  4.3893  73.944  3.0838 72.556  3.0248 1.388290       4.319620  
1 1 1 8   -5  0  o 113.534 3.3432 127.638 7.5263  118.865 9.8939  139.688 11.595  108.960 4.5401 118.107 4.9087 -9.147202      6.686411  
1 1 1 8   -5  1  o 348.629 10.358 1230.55 72.208  1215.77 100.858 1246.09 103.424 346.511 14.553 350.747 14.743 -4.236115      20.71648  
1 1 1 8   -5  2  f 74.277  2.1922 54.626  3.2306  50.922  4.2565  59.660  4.9618  71.340  2.9832 77.214  3.2130 -5.874863      4.384405  
1 1 1 8   -5  3  o 172.261 7.1994 298.737 24.791  293.266 34.409  304.642 35.749  170.634 10.083 173.887 10.279 -3.253342      14.39881  
1 1 1 8   -5  4  o 137.998 4.9328 193.956 13.170  179.752 21.097  203.026 16.858  133.720 7.8887 142.276 5.9245 -8.556183      9.865618  
1 1 1 8   -5  5  f 90.742  2.6874 79.984  4.7650  93.998  7.8136  71.686  6.0125  96.872  4.0330 84.613  3.5529 12.25906       5.374770  
1 1 1 8   -5  6  o 124.597 3.7091 155.742 9.2398  156.403 13.248  155.117 12.894  124.850 5.3055 124.345 5.1846 0.5049591      7.418102  
1 1 1 8   -5  7  o 253.741 7.6142 654.751 38.633  643.400 53.960  666.688 55.335  251.502 10.728 255.980 10.808 -4.478256      15.22840  
1 1 1 8   -5  8  o 113.238 3.3495 128.792 7.5857  128.846 10.745  128.738 10.710  113.261 4.7436 113.215 4.7301 0.4592896E-01  6.698962  
1 1 1 8   -5  9  o 143.529 4.2593 207.792 12.227  207.414 17.291  208.171 17.290  143.397 6.0292 143.660 6.0178 -0.2636414     8.518569  
1 1 1 8   -5  10 o 105.928 3.8183 114.393 7.7570  108.835 12.779  117.636 9.7608  103.730 6.1600 108.127 4.5136 -4.397125      7.636621  
1 1 1 8   -4  0  o 203.643 6.0414 416.372 24.600  413.586 34.382  419.294 35.213  202.952 8.4704 204.334 8.6165 -1.381195      12.08275  
1 1 1 8   -4  1  o 182.352 6.5326 338.828 23.073  354.664 29.585  314.243 36.862  187.989 7.8687 176.714 10.430 11.27516       13.06517  
1 1 1 8   -4  2  o 72.823  2.6199 53.356  3.6329  54.009  4.5103  52.151  6.1300  73.470  3.0695 72.176  4.2465 1.294037       5.239759  
1 1 1 8   -4  3  o 98.117  4.0860 96.474  8.0170  97.379  11.448  95.604  11.230  98.567  5.8074 97.667  5.7494 0.9001923      8.171929  
1 1 1 8   -4  4  o 160.370 4.7339 257.987 15.177  253.671 21.087  262.625 21.860  158.985 6.6318 161.755 6.7572 -2.770447      9.467892  
1 1 1 8   -4  5  o 170.805 5.0513 287.974 17.017  263.662 21.972  324.413 26.899  162.002 6.7814 179.608 7.4884 -17.60608      10.10266  
1 1 1 8   -4  6  o 211.800 6.2865 446.424 26.335  412.498 34.310  495.074 41.087  202.233 8.4829 221.367 9.2802 -19.13353      12.57305  
1 1 1 8   -4  7  o 104.137 3.0704 108.712 6.3927  110.171 9.1791  107.337 8.9084  104.813 4.3788 103.461 4.3052 1.351837       6.140705  
1 1 1 8   -4  8  o 29.396  1.2774 8.6441  0.7510  8.6441  0.7510  ?       ?       29.396  1.2774 ?       ?      ?              ?         
1 1 1 8   -4  9  o 193.891 5.7885 381.382 22.419  393.884 32.704  370.300 30.792  196.837 8.3075 190.944 8.0632 5.893265       11.57709  
1 1 1 8   -3  0  o 122.550 3.6327 150.411 8.9036  150.242 12.557  150.583 12.626  122.481 5.1263 122.619 5.1484 -0.1380692     7.265324  
1 1 1 8   -3  1  o 578.337 17.589 3462.37 203.377 3409.44 283.316 3518.65 292.123 573.932 24.682 582.743 25.064 -8.811035      35.17714  
1 1 1 8   -3  2  o 173.377 7.2398 300.551 24.976  321.181 37.685  284.392 33.353  178.614 10.549 168.139 9.9181 10.47527       14.47951  
1 1 1 8   -3  3  o 240.949 7.1426 584.365 34.411  595.322 49.363  574.007 47.995  243.137 10.151 238.761 10.051 4.375961       14.28518  
1 1 1 8   -3  4  o 102.516 3.0222 104.967 6.1836  101.076 8.4231  109.515 9.1066  100.464 4.1921 104.567 4.3544 -4.103783      6.044393  
1 1 1 8   -3  5  o 121.179 3.5707 147.225 8.6537  147.786 12.280  146.671 12.197  121.408 5.0573 120.951 5.0420 0.4576492      7.141316  
1 1 1 8   -3  6  o 103.307 3.0397 106.538 6.2611  101.884 8.4627  112.167 9.3063  100.830 4.1965 105.785 4.3987 -4.954926      6.079428  
1 1 1 8   -3  7  o 71.460  2.1038 50.826  2.9930  48.109  4.0079  54.251  4.5001  69.316  2.8911 73.603  3.0570 -4.286423      4.207564  
1 1 1 8   -3  8  o 160.418 4.7515 257.582 15.145  277.816 23.054  242.219 20.089  165.864 6.9497 154.971 6.4814 10.89212       9.502975  
1 1 1 8   -3  9  o 212.084 7.9489 452.189 30.657  492.300 57.677  436.394 36.194  217.208 13.277 206.959 8.7442 10.24960       15.89771  
1 1 1 8   -2  0  o 81.925  2.4311 67.163  3.9834  67.283  5.6396  67.043  5.6270  81.998  3.4389 81.852  3.4373 0.1462708      4.862194  
1 1 1 8   -2  1  o 187.267 7.8110 0.0000  0.0000  ?       ?       351.929 29.255  ?       ?      187.267 7.8110 ?              ?         
1 1 1 8   -2  2  o 188.701 7.8811 358.526 29.724  366.522 42.977  351.194 41.154  190.700 11.268 186.701 11.021 3.998810       15.76217  
1 1 1 8   -2  3  o 333.207 9.9455 1122.12 66.102  1175.70 97.874  1077.19 89.633  340.392 14.377 326.022 13.746 14.36984       19.89101  
1 1 1 8   -2  4  o 239.893 7.1324 580.274 34.206  590.997 49.235  570.268 47.558  242.016 10.172 237.769 10.001 4.246841       14.26478  
1 1 1 8   -2  5  o 392.139 11.861 1576.00 92.635  1669.90 138.800 1500.59 124.392 402.286 17.251 381.992 16.282 20.29465       23.72162  
1 1 1 8   -2  6  o 30.738  0.9885 9.4337  0.6067  10.216  0.8770  8.7156  0.8403  31.958  1.3721 29.518  1.4233 2.440056       1.977019  
1 1 1 8   -2  7  f 278.866 8.3732 793.329 46.589  828.769 68.790  763.297 63.323  284.468 12.091 273.263 11.587 11.20416       16.74631  
1 1 1 8   -2  8  o 120.507 3.5615 145.724 8.5708  151.133 12.546  140.991 11.736  122.590 5.1171 118.425 4.9551 4.164108       7.123078  
1 1 1 8   -2  9  o 73.651  2.6421 55.063  3.7415  56.829  4.7271  52.102  6.1219  75.289  3.1393 72.013  4.2505 3.275505       5.284155  
1 1 1 8   -2  10 o 99.813  3.5291 101.492 6.9604  117.382 9.7349  84.874  9.9557  107.964 4.5084 91.661  5.4307 16.30323       7.058227  
1 1 1 8   -1  0  o 126.265 3.7201 159.566 9.3890  162.918 13.561  156.480 13.012  127.536 5.3166 124.995 5.2050 2.540962       7.440291  
1 1 1 8   -1  1  o 293.152 12.281 0.0000  0.0000  ?       ?       867.093 72.004  ?       ?      293.152 12.281 ?              ?         
1 1 1 8   -1  2  o 333.065 14.187 1124.19 93.550  1238.42 145.221 1043.17 122.309 346.966 20.927 319.164 19.161 27.80170       28.37411  
1 1 1 8   -1  3  o 155.571 6.5021 240.034 19.997  266.642 31.271  221.624 26.011  162.712 9.6093 148.431 8.7619 14.28165       13.00422  
1 1 1 8   -1  4  o 69.472  2.9092 48.302  4.0421  48.302  4.0421  ?       ?       69.472  2.9092 ?       ?      ?              ?         
1 1 1 8   -1  5  o 136.029 4.0110 184.459 10.854  197.519 16.405  174.290 14.475  140.267 5.8476 131.792 5.4916 8.475403       8.022002  
1 1 1 8   -1  6  o 95.555  2.8229 90.918  5.3694  97.428  8.0845  85.780  7.1822  98.590  4.1001 92.520  3.8814 6.069992       5.645870  
1 1 1 8   -1  7  o 90.417  2.6852 80.511  4.7871  90.477  7.5750  73.884  6.1768  94.981  3.9877 85.854  3.5973 9.127174       5.370455  
1 1 1 8   -1  8  o 118.218 3.4951 140.344 8.2549  144.770 12.014  136.385 11.362  119.973 5.0068 116.464 4.8780 3.509048       6.990192  
1 1 1 8   -1  9  o 106.080 3.1324 112.624 6.6205  119.093 9.8954  107.382 8.9080  108.809 4.5472 103.351 4.3096 5.457504       6.264896  
1 1 1 8   -1  10 o 129.060 3.8283 167.626 9.8485  176.823 14.670  160.081 13.288  132.234 5.5470 125.885 5.2778 6.349449       7.656686  
1 1 1 8   -1  11 o 76.158  3.1860 58.032  4.8211  62.639  7.3409  54.539  6.3930  78.770  4.6597 73.546  4.3462 5.224121       6.372048  
1 1 1 8   0   0  f 364.941 10.866 1347.12 79.147  1401.43 116.476 1300.53 107.878 371.656 15.670 358.226 15.057 13.43060       21.73172  
1 1 1 8   0   1  o 84.720  3.5251 71.831  5.9729  71.831  5.9729  ?       ?       84.720  3.5251 ?       ?      ?              ?         
1 1 1 8   0   2  f 165.834 4.8860 275.557 16.186  283.912 23.599  268.136 22.242  168.195 7.0153 163.473 6.8029 4.722458       9.772056  
1 1 1 8   0   3  o 270.237 11.476 744.854 61.870  779.354 91.489  715.780 83.986  275.850 16.583 264.624 15.869 11.22665       22.95270  
1 1 1 8   0   4  o 182.412 10.847 336.914 39.573  336.914 39.573  ?       ?       182.412 10.847 ?       ?      ?              ?         
1 1 1 8   0   5  o 110.935 3.2683 122.121 7.1923  133.119 11.053  114.044 9.4719  115.211 4.7969 106.660 4.4403 8.551643       6.536520  
1 1 1 8   0   6  f 113.442 3.3514 127.845 7.5447  139.344 11.574  119.348 9.9493  117.818 4.9117 109.066 4.5611 8.751816       6.702869  
1 1 1 8   0   7  o 138.982 4.1147 194.141 11.421  201.353 16.709  187.817 15.646  141.385 5.9090 136.580 5.7278 4.805252       8.229445  
1 1 1 8   0   8  o 102.135 3.0117 104.580 6.1422  108.322 8.9972  101.313 8.4056  103.835 4.3324 100.435 4.1846 3.399551       6.023370  
1 1 1 8   0   9  o 28.908  0.8739 8.1834  0.4974  9.3606  0.7924  7.4180  0.6389  30.587  1.2954 27.230  1.1733 3.356771       1.747712  
1 1 1 8   0   10 o 86.284  2.5469 74.147  4.3637  80.317  6.6693  69.529  5.7702  89.379  3.7309 83.190  3.4681 6.188652       5.093863  
1 1 1 8   0   11 o 95.280  2.8229 90.566  5.3364  98.498  8.1924  84.720  7.0333  98.840  4.1443 91.720  3.8341 7.119499       5.645813  
1 1 1 8   0   12 o 16.016  0.5711 2.5701  0.1825  2.4996  0.2652  2.6336  0.2515  15.807  0.8390 16.226  0.7752 -0.4188519     1.142245  
1 1 1 8   0   13 o 83.842  3.5398 68.786  5.7662  82.050  9.6330  61.380  7.1981  89.826  5.3621 77.858  4.6226 11.96757       7.079554  
1 1 1 8   1   0  f 291.131 8.6185 855.175 50.154  873.945 72.413  837.868 69.532  294.172 12.308 288.090 12.068 6.081329       17.23706  
1 1 1 8   1   1  o 184.461 5.4389 341.476 20.054  348.944 28.961  334.596 27.796  186.389 7.7689 182.533 7.6140 3.856232       10.87787  
1 1 1 8   1   2  o 172.711 5.0890 299.115 17.554  308.810 25.644  290.564 24.081  175.328 7.3130 170.094 7.0789 5.234070       10.17796  
1 1 1 8   1   3  o 226.812 6.7280 518.100 30.468  537.622 44.688  501.145 41.648  230.759 9.6829 222.866 9.3436 7.892807       13.45595  
1 1 1 8   1   4  o 210.699 7.5396 457.348 31.193  504.499 41.847  398.391 46.794  223.445 9.3640 197.954 11.819 25.49066       15.07912  
1 1 1 8   1   5  o 114.804 4.7980 131.357 10.930  142.962 16.773  122.793 14.409  119.138 7.0393 110.471 6.5217 8.667595       9.596095  
1 1 1 8   1   6  o 192.461 7.1344 367.431 24.957  402.102 47.116  353.909 29.424  197.890 11.905 187.033 7.8661 10.85649       14.26875  
1 1 1 8   1   7  o 80.922  2.3866 65.365  3.8494  69.075  5.7377  62.328  5.1910  82.996  3.4566 78.848  3.2918 4.147606       4.773273  
1 1 1 8   1   8  o 48.985  1.4559 22.980  1.3787  28.111  2.3422  20.258  1.7056  52.983  2.2103 44.986  1.8957 7.997272       2.911851  
1 1 1 8   1   9  o 123.040 3.6694 151.499 8.9636  163.881 13.707  142.248 11.848  127.348 5.3817 118.732 4.9894 8.615669       7.338740  
1 1 1 8   1   10 o 104.469 3.1276 109.568 6.5090  115.415 9.7339  104.838 8.7542  106.954 4.5505 101.985 4.2919 4.968681       6.255196  
1 1 1 8   1   11 o 47.944  1.4229 22.888  1.3572  24.405  2.0496  21.703  1.8112  49.346  2.0767 46.541  1.9458 2.805229       2.845856  
1 1 1 8   1   12 o 108.462 3.2236 118.423 6.9615  125.862 10.456  112.501 9.3299  111.466 4.6904 105.458 4.4235 6.007759       6.447232  
1 1 1 8   1   13 o 130.118 3.8947 171.154 10.077  183.408 15.264  161.685 13.417  134.140 5.6895 126.096 5.3201 8.044220       7.789375  
1 1 1 8   1   14 o 49.610  1.4674 24.463  1.4445  26.583  2.2163  22.897  1.9045  51.453  2.1537 47.767  1.9935 3.685883       2.934728  
1 1 1 8   1   15 o 95.782  3.5343 94.802  6.4281  95.841  7.9659  92.861  10.884  96.969  4.1074 94.594  5.7527 2.374954       7.068593  
1 1 1 8   1   16 o 39.770  1.6883 15.924  1.3401  16.733  1.9742  15.232  1.8249  40.698  2.4254 38.843  2.3492 1.855644       3.376563  
1 1 1 8   2   0  o 161.373 4.7594 261.305 15.360  259.274 21.566  263.396 21.881  160.739 6.7084 162.008 6.7531 -1.269165      9.518737  
1 1 1 8   2   1  o 328.147 9.7882 1091.94 64.092  1141.06 94.581  1050.24 87.153  334.838 14.123 321.457 13.556 13.38077       19.57638  
1 1 1 8   2   2  o 116.979 4.8725 137.176 11.400  137.176 11.400  ?       ?       116.979 4.8725 ?       ?      ?              ?         
1 1 1 8   2   3  o 175.926 5.1944 310.961 18.253  321.015 26.643  302.069 25.057  178.583 7.4594 173.268 7.2307 5.315796       10.38877  
1 1 1 8   2   4  o 218.616 6.4894 482.034 28.303  504.614 41.840  462.984 38.431  223.267 9.3699 213.965 8.9806 9.302109       12.97871  
1 1 1 8   2   5  o 133.843 3.9510 179.260 10.536  189.827 15.751  170.702 14.174  137.376 5.7326 130.310 5.4386 7.066208       7.901987  
1 1 1 8   2   6  o 142.243 4.2070 203.743 11.960  208.654 17.310  199.257 16.544  143.869 6.0159 140.617 5.8827 3.252228       8.414083  
1 1 1 8   2   7  o 13.589  0.8498 1.8419  0.2292  2.1727  0.3343  1.5482  0.3150  14.738  1.1340 12.440  1.2659 2.297364       1.699585  
1 1 1 8   2   8  o 79.398  3.3192 63.343  5.2591  66.035  7.7548  61.049  7.1562  80.944  4.7902 77.852  4.5960 3.091606       6.638483  
1 1 1 8   2   9  o 105.824 4.4601 112.942 9.3859  121.179 14.216  106.576 12.497  109.166 6.5110 102.481 6.0972 6.684113       8.920179  
1 1 1 8   2   10 o 57.721  1.7044 33.023  1.9494  36.196  3.0133  30.739  2.5565  60.071  2.5081 55.371  2.3085 4.699913       3.408780  
1 1 1 8   2   11 o 26.060  0.8060 6.6983  0.4142  7.3636  0.6535  6.2514  0.5356  27.125  1.2045 24.995  1.0714 2.130140       1.612085  
1 1 1 8   2   12 o 98.098  2.9099 96.883  5.6946  101.329 8.4210  93.137  7.7301  100.144 4.2045 96.052  4.0239 4.092003       5.819723  
1 1 1 8   2   13 o 48.480  1.4420 23.431  1.3905  24.907  2.1015  22.281  1.8545  49.825  2.1089 47.135  1.9672 2.689144       2.883979  
1 1 1 8   2   14 o 96.048  2.8788 93.113  5.4961  99.781  8.3445  88.004  7.3044  99.007  4.2141 93.090  3.9233 5.916885       5.757696  
1 1 1 8   2   15 o 61.469  1.8256 38.037  2.2395  39.632  3.3014  36.677  3.0480  62.648  2.6349 60.291  2.5277 2.357204       3.651273  
1 1 1 8   2   16 o 31.588  0.9495 9.9476  0.5965  10.614  0.9029  9.4318  0.7945  32.516  1.3883 30.660  1.2957 1.856110       1.899017  
1 1 1 8   2   17 o 12.111  0.9175 0.0000  0.0000  ?       ?       1.4702  0.2222  ?       ?      12.111  0.9175 ?              ?         
1 1 1 8   2   18 o 6.6720  0.6568 0.4163  0.0836  0.3529  0.1014  0.5514  0.1479  5.9320  0.8545 7.4121  0.9977 -1.480034      1.313584  
1 1 1 8   2   19 o 12.655  0.6416 1.6217  0.1590  1.5345  0.2480  1.6826  0.2072  12.358  1.0035 12.952  0.7998 -0.5940943     1.283195  
1 1 1 8   3   0  o 65.759  2.7374 42.958  3.5775  46.309  5.4402  40.404  4.7487  67.998  4.0002 63.521  3.7379 4.477325       5.474846  
1 1 1 8   3   1  o 259.013 11.012 686.126 56.885  719.572 84.309  658.175 77.072  264.633 15.929 253.392 15.208 11.24094       22.02346  
1 1 1 8   3   2  o 159.287 4.7083 254.252 14.963  266.570 22.118  243.859 20.317  162.816 6.7925 155.759 6.5218 7.056320       9.416571  
1 1 1 8   3   3  o 183.574 5.4301 339.679 19.931  345.013 28.618  334.654 27.773  184.962 7.7361 182.186 7.6222 2.775497       10.86028  
1 1 1 8   3   4  o 113.680 3.3574 129.309 7.6144  135.716 11.260  123.911 10.336  116.257 4.8426 111.103 4.6516 5.153564       6.714776  
1 1 1 8   3   5  o 26.218  0.8001 6.8607  0.4189  7.1422  0.6132  6.6144  0.5737  26.721  1.1475 25.715  1.1154 1.006100       1.600271  
1 1 1 8   3   6  o 77.737  2.2904 60.263  3.5458  64.009  5.3181  57.266  4.7575  79.894  3.3282 75.580  3.1473 4.313835       4.580716  
1 1 1 8   3   7  o 87.230  2.5737 76.247  4.4819  79.136  6.5807  73.748  6.1210  88.761  3.7070 85.699  3.5712 3.061417       5.147376  
1 1 1 8   3   8  o 135.156 4.0187 183.379 10.791  197.856 16.437  172.413 14.306  139.747 5.8810 130.564 5.4784 9.182098       8.037408  
1 1 1 8   3   9  o 93.334  2.7632 87.074  5.1269  93.473  7.7801  82.162  6.8162  96.320  4.0387 90.348  3.7722 5.972855       5.526318  
1 1 1 8   3   10 o 108.012 3.2076 116.804 6.8759  126.904 10.539  109.320 9.0727  111.994 4.7053 104.031 4.3606 7.962418       6.415190  
1 1 1 8   3   11 o 48.880  1.4496 23.847  1.4121  25.155  2.1065  22.780  1.9029  50.089  2.1028 47.671  1.9958 2.417839       2.899158  
1 1 1 8   3   12 o 65.632  2.3671 43.823  2.9853  45.071  3.7656  41.711  4.8980  66.970  2.8114 64.293  3.8091 2.676529       4.734249  
1 1 1 8   3   13 o 53.345  2.2372 28.709  2.3864  29.068  3.4159  28.367  3.3352  53.668  3.1825 53.022  3.1452 0.6462631      4.474390  
1 1 1 8   3   14 o 45.977  1.9291 21.267  1.7702  22.170  2.6059  20.492  2.4123  46.874  2.7797 45.080  2.6756 1.794041       3.858147  
1 1 1 8   3   15 o 12.056  0.6750 1.4201  0.1603  1.8266  0.2476  1.1271  0.2102  13.505  0.9167 10.607  0.9911 2.897820       1.350016  
1 1 1 8   3   16 o 35.165  1.3005 12.034  0.8249  13.481  1.5878  11.499  0.9654  36.505  2.1747 33.825  1.4271 2.680531       2.601100  
1 1 1 8   3   17 o 7.7125  0.6629 0.6016  0.0876  0.2711  0.1145  1.0686  0.1361  5.0948  1.1506 10.330  0.6587 -5.235350      1.325859  
1 1 1 8   3   18 o 22.627  0.7671 5.1448  0.3468  5.4672  0.4957  4.8358  0.4853  23.323  1.0626 21.930  1.1065 1.392765       1.534100  
1 1 1 8   3   19 o 12.557  0.7432 1.5817  0.1866  1.5817  0.1866  ?       ?       12.557  0.7432 ?       ?      ?              ?         
1 1 1 8   3   20 o 15.763  0.5971 2.4842  0.1855  2.4243  0.2412  2.5711  0.2903  15.538  0.7761 15.989  0.9078 -0.4513130     1.194290  
1 1 1 8   3   21 o 22.599  0.7178 5.1397  0.3231  5.0158  0.4357  5.2911  0.4817  22.305  0.9768 22.894  1.0520 -0.5889149     1.435586  
1 1 1 8   3   22 o 13.504  0.6148 1.8528  0.1583  1.7951  0.2655  1.8846  0.1972  13.322  0.9965 13.687  0.7205 -0.3652887     1.229694  
1 1 1 8   4   0  o 84.826  3.5705 0.0000  0.0000  ?       ?       72.063  6.0575  ?       ?      84.826  3.5705 ?              ?         
1 1 1 8   4   1  o 57.862  1.7083 33.332  1.9687  35.325  2.9513  31.734  2.6425  59.411  2.4838 56.313  2.3462 3.097839       3.416701  
1 1 1 8   4   2  o 36.277  1.3337 12.777  0.8814  14.111  1.6644  12.257  1.0391  37.550  2.2162 35.004  1.4843 2.545769       2.667346  
1 1 1 8   4   3  o 179.359 10.746 328.523 38.548  328.523 38.548  ?       ?       179.359 10.746 ?       ?      ?              ?         
1 1 1 8   4   4  o 31.436  1.3162 9.7905  0.8208  10.642  1.2610  9.1651  1.0811  32.608  1.9336 30.263  1.7861 2.344625       2.632319  
1 1 1 8   4   5  o 61.813  2.2115 38.717  2.6254  39.862  3.3095  36.773  4.3123  63.082  2.6232 60.544  3.5613 2.537643       4.423079  
1 1 1 8   4   6  o 99.933  2.9617 99.618  5.8839  107.575 8.9330  93.521  7.8198  103.412 4.3191 96.455  4.0536 6.957535       5.923392  
1 1 1 8   4   7  o 102.349 3.0795 104.602 6.2554  112.468 9.5771  98.750  8.2609  105.647 4.5326 99.052  4.1700 6.594742       6.159012  
1 1 1 8   4   8  o 97.011  2.8746 93.458  5.5150  103.595 8.6086  86.401  7.1826  101.378 4.2458 92.645  3.8764 8.733215       5.749211  
1 1 1 8   4   9  f 98.075  2.9049 96.141  5.6565  104.203 8.6495  90.117  7.4770  101.603 4.2565 94.547  3.9541 7.055855       5.809702  
1 1 1 8   4   10 o 38.080  1.1457 13.602  0.8284  17.499  1.4800  11.825  0.9996  41.794  1.7706 34.366  1.4543 7.427673       2.291352  
1 1 1 8   4   11 o 92.028  2.7275 85.041  5.0017  89.741  7.4676  81.217  6.7358  94.302  3.9594 89.753  3.7524 4.549080       5.455034  
1 1 1 8   4   12 o 50.755  1.5043 25.694  1.5190  27.392  2.2933  24.367  2.0275  52.233  2.1953 49.277  2.0573 2.956184       3.008573  
1 1 1 8   4   13 o 10.043  0.5537 1.0028  0.1102  1.0561  0.1695  0.9637  0.1450  10.273  0.8249 9.8142  0.7389 0.4585304      1.107430  
1 1 1 8   4   14 o 59.852  1.7818 35.950  2.1219  38.333  3.2012  34.082  2.8339  61.592  2.5987 58.112  2.4383 3.479645       3.563511  
1 1 1 8   4   15 o 27.493  0.8500 7.5700  0.4660  7.7275  0.6892  7.4375  0.6324  27.753  1.2417 27.233  1.1610 0.5200672      1.699915  
1 1 1 8   4   16 o 11.768  0.6759 0.0000  0.0000  ?       ?       1.3866  0.1591  ?       ?      11.768  0.6759 ?              ?         
1 1 1 8   4   17 o 25.942  1.1089 0.0000  0.0000  ?       ?       6.7619  0.5753  ?       ?      25.942  1.1089 ?              ?         
1 1 1 8   4   18 o 14.069  0.5351 1.9742  0.1481  2.0432  0.2332  1.9275  0.1917  14.271  0.8171 13.867  0.6910 0.4035044      1.070109  
1 1 1 8   4   19 o 23.669  0.9091 5.6754  0.4170  5.7131  0.5293  5.6136  0.6771  23.805  1.1117 23.533  1.4387 0.2721577      1.818151  
1 1 1 8   4   20 o 14.963  0.6961 2.1913  0.2049  2.6406  0.3276  1.9024  0.2627  16.184  1.0122 13.743  0.9557 2.441132       1.392144  
1 1 1 8   4   21 f 10.799  0.6254 1.1741  0.1346  1.3078  0.1939  1.0495  0.1871  11.396  0.8506 10.203  0.9171 1.192895       1.250888  
1 1 1 8   4   22 o 13.433  0.5695 1.8305  0.1517  1.9059  0.2042  1.7376  0.2266  13.753  0.7424 13.114  0.8639 0.6392059      1.139091  
1 1 1 8   4   23 o 15.232  0.6660 2.3576  0.2017  2.3187  0.3004  2.3895  0.2722  15.105  0.9945 15.359  0.8860 -0.2541819     1.331901  
1 1 1 8   4   24 o 11.276  0.7617 0.0000  0.0000  ?       ?       1.2906  0.1718  ?       ?      11.276  0.7617 ?              ?         
1 1 1 8   5   0  o 19.567  0.8590 3.5816  0.2987  4.3752  0.6001  3.3201  0.3445  20.914  1.4347 18.220  0.9453 2.693747       1.718097  
1 1 1 8   5   1  o 152.432 4.5030 233.799 13.721  229.326 19.032  238.640 19.798  150.925 6.3052 153.939 6.4305 -3.013718      9.005930  
1 1 1 8   5   2  o 173.632 5.1494 304.621 17.879  307.913 25.552  301.464 25.027  174.542 7.3198 172.723 7.2448 1.818924       10.29882  
1 1 1 8   5   3  o 142.134 5.9463 203.663 16.903  203.663 16.903  ?       ?       142.134 5.9463 ?       ?      ?              ?         
1 1 1 8   5   4  o 63.887  1.8808 40.644  2.3918  43.347  3.5997  38.507  3.2004  65.774  2.7364 62.000  2.5810 3.773766       3.761581  
1 1 1 8   5   5  o 42.115  1.2631 17.406  1.0474  19.704  1.6672  15.908  1.3463  44.364  1.8790 39.866  1.6885 4.497360       2.526200  
1 1 1 8   5   6  o 139.710 4.1537 196.779 11.564  208.205 17.264  187.479 15.575  143.326 6.0226 136.094 5.7220 7.232239       8.307388  
1 1 1 8   5   7  o 132.204 4.8765 177.016 12.022  182.333 21.380  174.558 14.539  133.166 8.0275 131.242 5.5389 1.924088       9.752966  
1 1 1 8   5   8  o 68.941  2.5231 46.736  3.1760  50.545  5.9428  45.213  3.7577  70.776  4.1983 67.106  2.7998 3.670616       5.046234  
1 1 1 8   5   9  o 99.501  4.2182 98.984  8.2593  112.304 13.175  90.360  10.601  104.794 6.2860 94.207  5.6265 10.58693       8.436330  
1 1 1 8   5   10 o 54.850  2.3049 30.121  2.5179  31.844  3.7725  28.738  3.3812  56.247  3.3535 53.452  3.1628 2.794434       4.609756  
1 1 1 8   5   11 o 56.093  2.3641 31.680  2.6494  30.682  3.6467  32.796  3.8556  55.164  3.3053 57.022  3.3808 -1.857773      4.728103  
1 1 1 8   5   12 o 58.175  2.4687 32.869  2.7769  39.694  4.7084  29.230  3.4385  62.560  3.7631 53.789  3.1963 8.770367       4.937336  
1 1 1 8   5   13 o 78.930  3.3969 62.311  5.2326  73.054  8.6084  56.015  6.5898  84.000  5.1241 73.860  4.4610 10.13964       6.793875  
1 1 1 8   5   14 o 60.316  2.1902 37.596  2.5677  39.753  3.3248  34.409  4.0420  62.634  2.6542 57.997  3.4846 4.636635       4.380336  
1 1 1 8   5   15 o 14.402  1.0831 0.0000  0.0000  ?       ?       2.0807  0.3120  ?       ?      14.402  1.0831 ?              ?         
1 1 1 8   5   16 o 24.770  0.9612 6.0138  0.4438  5.7480  0.5326  6.6181  0.8030  23.923  1.1130 25.616  1.5674 -1.692713      1.922355  
1 1 1 8   5   17 o 11.593  0.7405 1.3475  0.1717  1.3475  0.1717  ?       ?       11.593  0.7405 ?       ?      ?              ?         
1 1 1 8   5   18 o 35.183  1.0760 12.164  0.7370  14.254  1.2216  10.968  0.9241  37.448  1.6310 32.918  1.4037 4.529747       2.151899  
1 1 1 8   5   19 o 20.382  0.8956 0.0000  0.0000  ?       ?       4.1788  0.3651  ?       ?      20.382  0.8956 ?              ?         
1 1 1 8   5   20 o 5.7284  1.3335 0.0000  0.0000  ?       ?       0.3465  0.1501  ?       ?      5.7284  1.3335 ?              ?         
1 1 1 8   5   21 o 16.270  0.6582 2.6742  0.2138  2.6681  0.2938  2.6810  0.3117  16.255  0.9038 16.285  0.9572 -0.2990723E-01 1.316474  
1 1 1 8   5   22 o 6.5022  0.8027 0.4651  0.0959  0.5367  0.1221  0.3501  0.1548  7.2847  0.8384 5.7198  1.3690 1.564919       1.605332  
1 1 1 8   5   23 o 18.450  0.7683 3.4193  0.2690  3.2714  0.3286  3.7193  0.4680  17.925  0.9167 18.975  1.2332 -1.050720      1.536634  
1 1 1 8   5   24 o 12.554  0.6787 1.6048  0.1684  1.5353  0.2201  1.7031  0.2617  12.249  0.8984 12.859  1.0176 -0.6105700     1.357497  
1 1 1 8   5   25 o 7.6016  1.1448 0.0000  0.0000  ?       ?       0.6032  0.1740  ?       ?      7.6016  1.1448 ?              ?         
1 1 1 8   6   0  o 99.176  2.9214 98.408  5.7814  102.750 8.5302  94.719  7.8628  101.186 4.2151 97.165  4.0461 4.021225       5.842741  
1 1 1 8   6   1  o 99.514  2.9399 99.241  5.8433  102.560 8.5348  96.313  8.0168  101.071 4.2222 97.957  4.0920 3.114601       5.879713  
1 1 1 8   6   2  o 56.043  1.6524 31.307  1.8456  33.102  2.7525  29.842  2.4877  57.494  2.3938 54.593  2.2784 2.900928       3.304750  
1 1 1 8   6   3  o 65.196  1.9235 41.785  2.4708  47.200  3.9223  38.223  3.1813  68.624  2.8578 61.768  2.5752 6.856113       3.846926  
1 1 1 8   6   4  o 79.623  2.3488 63.185  3.7197  67.800  5.6289  59.608  4.9559  82.176  3.4249 77.070  3.2152 5.106438       4.697607  
1 1 1 8   6   5  o 101.306 3.0279 102.163 6.0750  111.576 9.4087  95.432  7.9557  105.230 4.4705 97.381  4.0848 7.849480       6.055707  
1 1 1 8   6   6  o 131.939 3.9230 176.333 10.346  180.096 14.940  172.865 14.341  133.272 5.6050 130.606 5.4902 2.666107       7.845949  
1 1 1 8   6   7  o 62.044  1.8346 38.156  2.2540  41.892  3.4954  35.498  2.9490  64.603  2.7053 59.486  2.4787 5.116333       3.669136  
1 1 1 8   6   8  o 149.381 4.4835 228.113 13.388  232.592 19.307  223.964 18.581  150.759 6.4033 148.002 6.2773 2.756744       8.966945  
1 1 1 8   6   9  o 68.857  2.0366 47.576  2.8014  48.943  4.0829  46.360  3.8507  69.785  2.9254 67.929  2.8344 1.855888       4.073279  
1 1 1 8   6   10 o 61.423  1.8191 37.712  2.2258  40.018  3.3316  35.853  2.9914  63.102  2.6398 59.744  2.5036 3.358650       3.638211  
1 1 1 8   6   11 o 75.861  2.2555 57.919  3.4127  60.650  5.0561  55.634  4.6252  77.481  3.2628 74.241  3.1150 3.240089       4.510980  
1 1 1 8   6   12 o 54.227  1.6173 29.412  1.7450  31.336  2.6328  27.905  2.3303  55.787  2.3597 52.666  2.2123 3.121029       3.234582  
1 1 1 8   6   13 o 50.934  1.5197 25.992  1.5398  27.702  2.3263  24.658  2.0543  52.402  2.2196 49.467  2.0764 2.935490       3.039455  
1 1 1 8   6   14 o 19.116  0.9939 3.6631  0.3800  3.6631  0.3800  ?       ?       19.116  0.9939 ?       ?      ?              ?         
1 1 1 8   6   15 o 13.192  0.5198 1.7389  0.1367  1.5580  0.1887  1.9390  0.1984  12.471  0.7564 13.914  0.7131 -1.443118      1.039517  
1 1 1 8   6   16 o 11.453  0.6904 0.0000  0.0000  ?       ?       1.3144  0.1581  ?       ?      11.453  0.6904 ?              ?         
1 1 1 8   6   17 o 23.850  0.7680 5.7069  0.3639  5.8684  0.5501  5.5811  0.4854  24.142  1.1392 23.558  1.0302 0.5836430      1.535951  
1 1 1 8   6   18 o 39.660  1.7264 16.042  1.3694  16.042  1.3694  ?       ?       39.660  1.7264 ?       ?      ?              ?         
1 1 1 8   6   19 o 13.599  0.5384 1.8443  0.1441  1.9326  0.2272  1.7849  0.1864  13.865  0.8193 13.334  0.6988 0.5307961      1.076849  
1 1 1 8   6   20 o 10.770  2.7498 1.2957  0.5944  1.2957  0.5944  ?       ?       10.770  2.7498 ?       ?      ?              ?         
1 1 1 8   6   21 o 14.474  1.0152 1.6086  0.2177  3.1126  0.6103  1.3893  0.2331  17.248  1.7693 11.701  0.9960 5.546424       2.030377  
1 1 1 8   6   22 o 14.689  1.7227 1.9518  0.4492  1.3498  0.5187  3.7596  0.8988  10.897  2.4410 18.481  2.4316 -7.584283      3.445462  
1 1 1 8   6   23 o 7.5299  1.2723 0.9290  0.1630  1.0248  0.1680  -0.6097 0.6733  10.030  0.8376 5.0301  2.4028 4.999534       2.544621  
1 1 1 8   6   24 o 5.2308  0.9167 0.3249  0.1074  0.4567  0.1335  0.0839  0.1805  6.6602  1.0025 3.8013  1.5350 2.858824       1.833376  
1 1 1 8   6   25 o 5.7932  1.6229 0.2824  0.3043  0.5096  0.3763  -0.1468 0.5172  6.6034  2.3078 4.9829  2.2824 1.620553       3.245808  
1 1 1 8   7   0  o 118.269 3.4921 140.706 8.2596  141.494 11.754  139.937 11.609  118.594 4.9555 117.944 4.9215 0.6497574      6.984142  
1 1 1 8   7   1  o 22.207  0.6900 4.9121  0.3056  4.6742  0.4136  5.1979  0.4534  21.617  0.9567 22.796  0.9946 -1.178652      1.380005  
1 1 1 8   7   2  o 21.512  0.9543 4.6292  0.4106  4.6292  0.4106  ?       ?       21.512  0.9543 ?       ?      ?              ?         
1 1 1 8   7   3  o 144.162 4.2849 209.979 12.326  219.318 18.187  202.044 16.764  147.080 6.1826 141.245 5.9345 5.835022       8.569820  
1 1 1 8   7   4  o 105.004 3.1079 110.979 6.5207  113.919 9.4704  108.329 8.9915  106.313 4.4540 103.694 4.3356 2.619675       6.215766  
1 1 1 8   7   5  o 92.185  2.7324 85.569  5.0376  85.396  7.1250  85.741  7.1235  92.091  3.8684 92.278  3.8598 -0.1870270     5.464712  
1 1 1 8   7   6  o 123.589 3.6764 154.380 9.0631  161.741 13.417  148.204 12.291  126.251 5.3138 120.927 5.0820 5.323502       7.352735  
1 1 1 8   7   7  o 112.078 3.3295 127.220 7.4633  127.561 10.578  126.883 10.532  112.226 4.7128 111.930 4.7045 0.2961884      6.659066  
1 1 1 8   7   8  o 54.732  1.6285 30.040  1.7823  29.557  2.4922  30.544  2.5500  54.283  2.2956 55.181  2.3105 -0.8978081     3.257038  
1 1 1 8   7   9  o 16.265  0.5718 2.6397  0.1851  2.7158  0.2775  2.5787  0.2484  16.476  0.8421 16.055  0.7738 0.4208317      1.143624  
1 1 1 8   7   10 o 39.929  1.1929 15.981  0.9521  16.147  1.3718  15.826  1.3225  40.128  1.7094 39.730  1.6644 0.3979645      2.385816  
1 1 1 8   7   11 o 56.291  1.6739 31.868  1.8829  32.598  2.7305  31.206  2.6000  56.900  2.3994 55.683  2.3347 1.217545       3.347823  
1 1 1 8   7   12 o 65.212  1.9486 42.999  2.5370  44.481  3.7201  41.711  3.4688  66.244  2.8079 64.180  2.7024 2.064041       3.897125  
1 1 1 8   7   14 o 40.878  1.2393 16.773  1.0083  17.754  1.5170  15.997  1.3495  41.930  1.8090 39.825  1.6943 2.104820       2.478515  
1 1 1 8   7   15 o 20.346  0.6835 4.0009  0.2678  4.7189  0.4578  3.6275  0.3302  21.675  1.0560 19.017  0.8680 2.657616       1.366958  
1 1 1 8   7   16 o 2.3156  0.7403 -0.0798 0.0718  -0.1262 0.0907  -0.0017 0.1177  1.8301  0.8760 2.8010  1.1937 -0.9709625     1.480613  
1 1 1 8   7   17 o 24.624  0.7888 6.1095  0.3869  6.1538  0.5746  6.0728  0.5233  24.697  1.1633 24.551  1.0657 0.1457863      1.577647  
1 1 1 8   7   18 o 32.711  1.0155 10.819  0.6602  11.379  1.0004  10.387  0.8788  33.434  1.4961 31.988  1.3735 1.445879       2.030963  
1 1 1 8   7   19 o 12.757  0.7276 0.0000  0.0000  ?       ?       1.6358  0.1856  ?       ?      12.757  0.7276 ?              ?         
1 1 1 8   7   20 o 16.552  0.9529 2.7725  0.3154  2.7725  0.3154  ?       ?       16.552  0.9529 ?       ?      ?              ?         
1 1 1 8   7   21 o 9.6012  0.7629 0.0000  0.0000  ?       ?       0.9305  0.1465  ?       ?      9.6012  0.7629 ?              ?         
1 1 1 8   7   22 o 4.5908  0.9025 0.1228  0.0958  -0.0184 0.1137  0.4666  0.1775  2.6214  1.1458 6.5601  1.3947 -3.938751      1.804953  
1 1 1 8   7   23 o 14.741  0.6648 2.2299  0.1955  2.3660  0.2734  2.0875  0.2797  15.217  0.8983 14.265  0.9803 0.9526844      1.329618  
1 1 1 8   7   24 o 9.6028  0.7071 0.9387  0.1318  0.8958  0.1658  1.0124  0.2172  9.3421  0.8875 9.8635  1.1010 -0.5214634     1.414140  
1 1 1 8   7   25 f 9.8823  1.6392 1.3856  0.4077  2.1444  0.5153  0.1151  0.6667  13.752  1.8735 6.0121  2.6903 7.740316       3.278371  
1 1 1 8   8   0  o 110.353 4.6458 122.366 10.178  132.716 15.571  114.644 13.449  114.332 6.8095 106.374 6.3216 7.958366       9.291541  
1 1 1 8   8   1  o 123.361 3.6541 153.011 8.9863  161.195 13.372  146.272 12.135  126.327 5.2928 120.394 5.0395 5.933228       7.308225  
1 1 1 8   8   2  o 63.116  1.8592 39.730  2.3371  42.190  3.5033  37.757  3.1373  64.862  2.7005 61.370  2.5561 3.492611       3.718375  
1 1 1 8   8   3  o 119.033 3.5302 143.220 8.4041  143.614 11.920  142.831 11.851  119.194 5.0000 118.873 4.9848 0.3214722      7.060359  
1 1 1 8   8   4  o 90.218  2.6730 81.957  4.8228  81.252  6.7714  82.683  6.8705  89.827  3.7692 90.610  3.7913 -0.7835846     5.346043  
1 1 1 8   8   5  o 99.663  2.9616 99.708  5.8763  105.855 8.8310  94.823  7.8721  102.376 4.3130 96.949  4.0599 5.426697       5.923242  
1 1 1 8   8   6  o 53.277  1.5745 28.466  1.6776  28.564  2.3828  28.370  2.3623  53.367  2.2325 53.186  2.2208 0.1803894      3.148932  
1 1 1 8   8   7  o 89.183  2.6391 80.118  4.7047  78.486  6.5234  81.888  6.7916  88.243  3.6962 90.122  3.7680 -1.878685      5.278242  
1 1 1 8   8   8  o 76.711  2.2727 59.286  3.4864  58.821  4.8887  59.767  4.9736  76.408  3.1991 77.015  3.2290 -0.6062775     4.545356  
1 1 1 8   8   9  o 50.776  1.5164 25.860  1.5388  24.994  2.1252  26.813  2.2309  49.886  2.1300 51.666  2.1590 -1.779701      3.032870  
1 1 1 8   8   10 o 42.228  1.2657 17.900  1.0689  17.807  1.5105  17.992  1.5128  42.119  1.7932 42.337  1.7867 -0.2182999     2.531325  
1 1 1 8   8   11 o 44.474  1.3346 19.624  1.1733  21.663  1.8343  18.213  1.5264  46.389  1.9771 42.560  1.7932 3.829525       2.669155  
1 1 1 8   8   13 o 22.743  0.9953 0.0000  0.0000  ?       ?       5.1873  0.4527  ?       ?      22.743  0.9953 ?              ?         
1 1 1 8   8   14 o 28.763  0.8990 8.1868  0.5082  9.0437  0.8120  7.6349  0.6516  29.968  1.3547 27.558  1.1822 2.410162       1.798012  
1 1 1 8   8   15 o 10.496  0.5116 1.0881  0.1066  0.9600  0.1410  1.2592  0.1629  9.7855  0.7203 11.207  0.7269 -1.421645      1.023289  
1 1 1 8   8   16 o 16.186  0.6292 2.5844  0.1960  2.8108  0.3309  2.4619  0.2434  16.713  0.9899 15.660  0.7770 1.052521       1.258439  
1 1 1 8   8   17 o 26.680  0.8538 7.0483  0.4458  7.9099  0.7234  6.5207  0.5661  27.945  1.2944 25.415  1.1137 2.530308       1.707566  
1 1 1 8   8   18 o 12.421  0.8014 1.5521  0.1991  1.5521  0.1991  ?       ?       12.421  0.8014 ?       ?      ?              ?         
1 1 1 8   8   19 o 7.9724  0.9236 0.0000  0.0000  ?       ?       0.6421  0.1473  ?       ?      7.9724  0.9236 ?              ?         
1 1 1 8   8   20 o 14.532  0.8716 2.1376  0.2533  2.1376  0.2533  ?       ?       14.532  0.8716 ?       ?      ?              ?         
1 1 1 8   8   21 f 14.308  0.5776 2.0523  0.1642  1.7699  0.2205  2.4040  0.2461  13.210  0.8345 15.405  0.7987 -2.194752      1.155112  
1 1 1 8   8   22 o 3.0221  1.2195 0.0479  0.1138  0.0479  0.1138  ?       ?       3.0221  1.2195 ?       ?      ?              ?         
1 1 1 8   8   23 o 10.917  0.8594 1.2206  0.1876  1.2206  0.1876  ?       ?       10.917  0.8594 ?       ?      ?              ?         
1 1 1 8   8   24 o 4.4337  1.6255 0.0000  0.0000  ?       ?       0.1884  0.1886  ?       ?      4.4337  1.6255 ?              ?         
1 1 1 8   9   0  o 95.594  2.8236 91.613  5.3824  96.295  7.9903  87.723  7.2827  97.808  4.0847 93.380  3.8995 4.427650       5.647168  
1 1 1 8   9   1  o 79.026  2.3316 62.677  3.6819  64.324  5.3434  61.187  5.0805  80.008  3.3393 78.043  3.2550 1.965492       4.663203  
1 1 1 8   9   2  o 76.122  3.1889 58.230  4.8550  58.230  4.8550  ?       ?       76.122  3.1889 ?       ?      ?              ?         
1 1 1 8   9   3  o 109.008 3.2339 120.115 7.0499  119.281 9.8949  120.975 10.047  108.629 4.5544 109.388 4.5923 -0.7589340     6.467806  
1 1 1 8   9   4  o 62.940  1.8710 39.504  2.3442  37.183  3.1353  42.446  3.5299  60.865  2.5757 65.016  2.7146 -4.151867      3.742087  
1 1 1 8   9   5  o 42.986  1.5634 18.410  1.2573  18.190  1.5241  18.879  2.2243  42.608  1.7885 43.364  2.5647 -0.7560196     3.126724  
1 1 1 8   9   6  o 87.652  3.1886 78.221  5.3287  79.345  6.6335  76.177  8.9472  88.709  3.7389 86.596  5.1661 2.112854       6.377142  
1 1 1 8   9   7  o 48.215  2.0177 23.395  1.9455  23.276  2.7350  23.518  2.7681  48.091  2.8436 48.338  2.8632 -0.2472572     4.035340  
1 1 1 8   9   8  f 78.665  3.3387 63.218  5.2509  64.301  7.5491  62.203  7.3087  79.303  4.7596 78.026  4.6835 1.277077       6.677498  
1 1 1 8   9   9  o 51.185  2.1514 26.494  2.2023  26.398  3.1013  26.592  3.1279  51.093  3.0349 51.277  3.0500 -0.1842041     4.302718  
1 1 1 8   9   10 o 48.768  2.0578 24.102  2.0052  24.776  2.9125  23.494  2.7649  49.407  2.9475 48.128  2.8724 1.278095       4.115594  
1 1 1 8   9   11 o 42.518  2.5398 0.0000  0.0000  ?       ?       18.338  2.1598  ?       ?      42.518  2.5398 ?              ?         
1 1 1 8   9   12 o 21.006  1.3034 0.0000  0.0000  ?       ?       4.4341  0.5476  ?       ?      21.006  1.3034 ?              ?         
1 1 1 8   9   13 o 16.304  1.0713 0.0000  0.0000  ?       ?       2.6697  0.3493  ?       ?      16.304  1.0713 ?              ?         
1 1 1 8   9   14 o 14.220  0.6648 1.9831  0.1865  2.4984  0.2881  1.6112  0.2448  15.775  0.9132 12.665  0.9664 3.109924       1.329567  
1 1 1 8   9   15 f 4.1125  1.3060 0.0660  0.1263  -2.1235 0.8245  0.1186  0.1278  4.4919  2.2416 3.7332  1.3409 0.7587681      2.612066  
1 1 1 8   9   16 o 7.2675  0.7797 0.5448  0.1003  1.0624  0.1558  0.1788  0.1310  10.286  0.7574 4.2488  1.3632 6.037375       1.559469  
1 1 1 8   9   17 o 8.8731  0.7091 0.8332  0.1161  0.9120  0.1435  0.6839  0.1975  9.5269  0.7534 8.2192  1.2015 1.307646       1.418123  
1 1 1 8   9   19 o 13.575  0.6100 1.7357  0.1588  2.3472  0.2772  1.4370  0.1938  15.224  0.9104 11.927  0.8123 3.296771       1.220079  
1 1 1 8   9   20 o 5.9355  0.9527 0.3873  0.1044  0.4150  0.1239  0.3196  0.1937  6.3892  0.9694 5.4817  1.6403 0.9075089      1.905346  
1 1 1 8   9   21 o 6.4573  1.4930 0.0000  0.0000  ?       ?       0.4579  0.1891  ?       ?      6.4573  1.4930 ?              ?         
1 1 1 8   9   22 o 12.807  0.7137 1.6687  0.1789  1.5942  0.2284  1.7870  0.2878  12.474  0.9155 13.140  1.0951 -0.6654253     1.427325  
1 1 1 8   9   23 o 5.0159  1.0088 0.1924  0.1107  0.0564  0.1319  0.5171  0.2038  3.2325  1.3093 6.7993  1.5349 -3.566785      2.017503  
1 1 1 8   9   24 o 6.1475  1.0525 0.3978  0.1231  0.3309  0.1505  0.5327  0.2137  5.4490  1.3794 6.8460  1.5901 -1.397022      2.105069  
1 1 1 8   9   25 o 3.8992  1.9323 -0.9778 0.5658  -0.9778 0.5658  ?       ?       3.8992  1.9323 ?       ?      ?              ?         
1 1 1 8   10  0  o 44.058  1.3085 19.265  1.1441  20.843  1.7529  18.094  1.5102  45.612  1.9215 42.503  1.7766 3.108795       2.616928  
1 1 1 8   10  1  o 65.673  1.9375 43.269  2.5434  44.169  3.6723  42.440  3.5260  66.326  2.7684 65.020  2.7114 1.305740       3.875024  
1 1 1 8   10  2  o 79.925  2.9087 64.098  4.3466  63.408  5.2694  65.567  7.6887  79.386  3.3189 80.464  4.7777 -1.078217      5.817313  
1 1 1 8   10  3  o 66.574  1.9796 44.455  2.6328  43.084  3.6184  45.999  3.8380  65.489  2.7626 67.660  2.8362 -2.170944      3.959291  
1 1 1 8   10  4  o 112.448 3.3417 127.980 7.5105  125.331 10.400  130.868 10.857  111.248 4.6743 113.648 4.7768 -2.399467      6.683320  
1 1 1 8   10  5  o 57.809  1.7086 33.539  1.9750  33.090  2.7563  34.012  2.8312  57.413  2.4004 58.205  2.4321 -0.7916374     3.417197  
1 1 1 8   10  6  o 29.428  0.9098 8.6416  0.5334  9.0095  0.7964  8.3423  0.7183  29.993  1.3276 28.864  1.2444 1.129272       1.819634  
1 1 1 8   10  7  o 41.693  1.2494 17.440  1.0417  17.358  1.4797  17.521  1.4668  41.594  1.7787 41.791  1.7549 -0.1968880     2.498724  
1 1 1 8   10  8  o 93.081  2.7893 88.401  5.1920  89.251  7.4152  87.585  7.2722  93.510  3.9649 92.653  3.9244 0.8577652      5.578663  
1 1 1 8   10  9  f 51.178  1.5390 26.414  1.5752  26.123  2.2269  26.705  2.2286  50.894  2.1878 51.462  2.1652 -0.5679054     3.078084  
1 1 1 8   10  10 o 36.349  1.1025 13.106  0.7917  14.413  1.2402  12.207  1.0285  37.847  1.6384 34.851  1.4756 2.996201       2.204988  
1 1 1 8   10  11 o 16.084  0.7963 0.0000  0.0000  ?       ?       2.5916  0.2562  ?       ?      16.084  0.7963 ?              ?         
1 1 1 8   10  12 o 20.814  0.7310 4.3666  0.3015  4.2131  0.4538  4.4878  0.4034  20.479  1.1081 21.149  0.9537 -0.6698227     1.461981  
1 1 1 8   10  13 o 2.9743  0.8476 0.0165  0.0759  -0.0258 0.0933  0.0989  0.1302  2.3437  1.0310 3.6048  1.3456 -1.261111      1.695185  
1 1 1 8   10  14 o 33.707  1.0554 11.517  0.7109  11.545  1.0263  11.491  0.9857  33.738  1.5210 33.677  1.4635 0.6164932E-01  2.110793  
1 1 1 8   10  15 o 6.9669  0.8510 0.4878  0.1186  0.4878  0.1186  ?       ?       6.9669  0.8510 ?       ?      ?              ?         
1 1 1 8   10  16 o 27.425  0.8878 7.5837  0.4824  7.8619  0.7399  7.3780  0.6361  27.839  1.3288 27.010  1.1776 0.8290462      1.775517  
1 1 1 8   10  17 o 20.529  0.9545 0.0000  0.0000  ?       ?       4.2542  0.3919  ?       ?      20.529  0.9545 ?              ?         
1 1 1 8   10  18 o 8.2144  0.9552 0.0000  0.0000  ?       ?       0.6837  0.1569  ?       ?      8.2144  0.9552 ?              ?         
1 1 1 8   10  19 o 16.804  0.6686 2.8798  0.2225  2.7486  0.3344  2.9841  0.2981  16.439  1.0170 17.168  0.8682 -0.7288189     1.337211  
1 1 1 8   10  20 o 8.0749  0.6652 0.6391  0.1052  0.5141  0.1340  0.8393  0.1696  7.0893  0.9453 9.0604  0.9361 -1.971021      1.330430  
1 1 1 8   10  21 o 8.3107  0.9915 0.0000  0.0000  ?       ?       0.7089  0.1648  ?       ?      8.3107  0.9915 ?              ?         
1 1 1 8   10  22 o 4.0143  0.9606 0.1117  0.1005  -0.0077 0.1286  0.2987  0.1610  2.8301  1.2276 5.1985  1.4779 -2.368443      1.921244  
1 1 1 8   10  23 o 4.3651  1.5236 0.0000  0.0000  ?       ?       0.1940  0.1640  ?       ?      4.3651  1.5236 ?              ?         
1 1 1 8   10  24 o 6.8865  0.8806 0.4857  0.1158  0.3299  0.1479  0.7329  0.1862  5.4308  1.3624 8.3423  1.1160 -2.911562      1.761172  
1 1 1 8   11  0  o 62.050  2.5986 38.600  3.2118  36.701  4.3147  40.960  4.8101  60.360  3.5742 63.740  3.7732 -3.380184      5.197268  
1 1 1 8   11  1  o 91.569  3.8720 85.355  7.0909  84.954  9.9880  85.761  10.069  91.355  5.4666 91.783  5.4851 -0.4272842     7.743987  
1 1 1 8   11  2  o 91.017  3.8440 83.835  6.9686  88.827  10.440  79.823  9.3587  93.405  5.5885 88.629  5.2797 4.775452       7.688051  
1 1 1 8   11  3  o 102.488 4.3574 107.180 8.9063  102.704 12.061  112.547 13.207  100.199 6.0187 104.777 6.3025 -4.578117      8.714705  
1 1 1 8   11  4  o 17.659  0.9858 3.1518  0.3430  2.5252  0.4839  3.7846  0.4863  15.876  1.5240 19.442  1.2507 -3.565733      1.971537  
1 1 1 8   11  5  o 89.842  3.8384 82.998  6.8958  83.906  9.8670  82.131  9.6411  90.306  5.4631 89.378  5.3934 0.9285202      7.676872  
1 1 1 8   11  6  o 55.255  2.3612 27.207  2.3541  40.041  4.7350  22.993  2.7132  62.776  3.7714 47.734  2.8420 15.04149       4.722316  
1 1 1 8   11  7  o 60.936  2.6010 37.713  3.1569  39.750  4.7261  36.071  4.2421  62.378  3.7883 59.493  3.5652 2.884739       5.202084  
1 1 1 8   11  8  o 52.901  2.2636 28.523  2.3949  28.237  3.3796  28.810  3.3941  52.632  3.2106 53.169  3.1918 -0.5370445     4.527225  
1 1 1 8   11  9  o 31.605  1.4663 9.6282  0.9042  7.9751  1.1376  12.465  1.4901  28.098  2.0243 35.111  2.1220 -7.012566      2.932677  
1 1 1 8   11  10 o 35.961  1.6492 11.542  1.0955  9.2377  1.2828  17.749  2.1057  30.189  2.1246 41.732  2.5229 -11.54282      3.298313  
1 1 1 8   11  11 o 39.444  1.7450 15.923  1.3746  15.894  1.9976  15.950  1.8943  39.383  2.5361 39.504  2.3977 -0.1205177     3.490065  
1 1 1 8   11  12 o 14.035  1.3432 1.7476  0.2781  2.4099  0.7396  1.6386  0.3001  15.311  2.4151 12.759  1.1762 2.552813       2.686316  
1 1 1 8   11  13 o 46.787  2.1095 22.592  1.9457  20.250  2.5067  26.140  3.0860  43.908  2.8545 49.666  3.1067 -5.758652      4.218973  
1 1 1 8   11  14 o 8.8746  3.0969 0.7756  0.6774  0.7756  0.6774  ?       ?       8.8746  3.0969 ?       ?      ?              ?         
1 1 1 8   11  15 o 42.102  1.6940 17.749  1.2437  20.234  2.5220  16.951  1.4296  43.536  2.8965 40.668  1.7577 2.867859       3.388034  
1 1 1 8   11  16 o 40.382  1.6094 17.364  1.2148  16.539  2.0984  17.780  1.4898  39.271  2.6717 41.493  1.7952 -2.222050      3.218844  
1 1 1 8   11  17 o 4.1357  1.3836 -0.0063 0.1468  -1.2287 0.7694  0.0399  0.1495  4.9140  2.3972 3.3574  1.3822 1.556678       2.767128  
1 1 1 8   11  18 o 6.7857  1.3187 0.6393  0.1662  -0.6437 0.6710  0.7232  0.1716  5.1378  2.4333 8.4336  1.0173 -3.295736      2.637401  
1 1 1 8   11  19 o 3.9599  1.4123 -0.3089 0.1607  -0.2120 0.6724  -0.3147 0.1654  5.6888  2.6043 2.2310  1.0935 3.457762       2.824551  
1 1 1 8   11  20 o 10.107  1.5283 0.7339  0.1643  1.8653  0.6882  0.6655  0.1692  12.176  2.8696 8.0372  1.0526 4.139241       3.056521  
1 1 1 8   11  21 o 5.8935  1.7007 0.0255  0.1595  1.0367  0.6906  -0.0315 0.1640  8.7110  3.1182 3.0761  1.3586 5.634905       3.401318  
1 1 1 8   11  22 o 7.3233  1.7853 0.4356  0.1724  1.1029  0.7581  0.3992  0.1771  8.6852  3.2457 5.9615  1.4881 2.723759       3.570571  
1 1 1 8   11  23 o 5.5723  2.5928 -0.0607 0.7004  -0.0607 0.7004  ?       ?       5.5723  2.5928 ?       ?      ?              ?         
1 1 1 8   11  24 o 8.2655  1.8179 0.3647  0.2694  2.3122  0.7656  0.0893  0.2879  12.193  3.1251 4.3382  1.8581 7.854535       3.635712  
1 1 1 8   12  0  o 26.287  0.8028 6.9062  0.4215  7.0784  0.6154  6.7541  0.5784  26.595  1.1570 25.979  1.1132 0.6155434      1.605545  
1 1 1 8   12  1  o 108.611 3.9764 121.000 8.1965  122.235 10.145  118.678 13.909  109.778 4.6208 107.443 6.4727 2.335114       7.952828  
1 1 1 8   12  2  o 62.648  1.8542 39.466  2.3232  39.291  3.2746  39.642  3.2965  62.509  2.6193 62.786  2.6252 -0.2776871     3.708390  
1 1 1 8   12  3  o 48.616  1.4565 23.411  1.4031  21.517  1.8386  26.052  2.1713  46.300  1.9855 50.932  2.1316 -4.632015      2.913081  
1 1 1 8   12  4  o 107.186 3.2163 117.429 6.8939  118.545 9.8470  116.356 9.6548  107.673 4.5727 106.699 4.5243 0.9739685      6.432629  
1 1 1 8   12  5  f 21.816  0.7167 4.5940  0.3019  5.4166  0.5125  4.1570  0.3735  23.255  1.1020 20.378  0.9165 2.877565       1.433317  
1 1 1 8   12  6  o 42.629  1.2828 18.276  1.0935  18.152  1.5553  18.398  1.5378  42.482  1.8305 42.775  1.7976 -0.2920303     2.565557  
1 1 1 8   12  7  o 26.534  1.1489 0.0000  0.0000  ?       ?       7.0600  0.6097  ?       ?      26.534  1.1489 ?              ?         
1 1 1 8   12  8  o 18.381  0.6545 3.3915  0.2401  3.1367  0.3399  3.6452  0.3391  17.689  0.9608 19.072  0.8890 -1.383385      1.309011  
1 1 1 8   12  9  o 29.554  1.2723 0.0000  0.0000  ?       ?       8.7794  0.7520  ?       ?      29.554  1.2723 ?              ?         
1 1 1 8   12  10 o 10.875  0.7705 1.1856  0.1676  1.1856  0.1676  ?       ?       10.875  0.7705 ?       ?      ?              ?         
1 1 1 8   12  12 f 2.5929  0.8093 -0.0780 0.0813  -0.1418 0.1010  0.0399  0.1373  1.9250  0.9222 3.2607  1.3303 -1.335708      1.618674  
1 1 1 8   12  13 o 18.030  0.8785 0.0000  0.0000  ?       ?       3.2684  0.3168  ?       ?      18.030  0.8785 ?              ?         
1 1 1 8   12  14 o 48.761  1.9069 25.655  1.7819  23.211  2.8786  27.174  2.2687  46.403  3.1017 51.119  2.2191 -4.715313      3.813808  
1 1 1 8   12  15 o 45.602  1.4443 21.669  1.3168  20.922  1.8494  22.437  1.8754  44.785  2.0648 46.419  2.0201 -1.633942      2.888573  
1 1 1 8   12  17 o 8.6712  0.7768 0.7820  0.1216  1.1921  0.1813  0.4467  0.1640  10.857  0.8350 6.4851  1.3100 4.372200       1.553500  
1 1 1 8   12  18 o 13.381  0.9212 1.8272  0.2465  1.8272  0.2465  ?       ?       13.381  0.9212 ?       ?      ?              ?         
1 1 1 8   12  19 o 20.680  1.2302 4.4607  0.5088  4.4607  0.5088  ?       ?       20.680  1.2302 ?       ?      ?              ?         
1 1 1 8   12  20 o 7.0599  0.8545 0.4939  0.1142  0.3608  0.1428  0.7309  0.1904  5.7492  1.2754 8.3707  1.1376 -2.621506      1.709055  
1 1 1 8   12  21 o 8.6511  1.1222 0.0000  0.0000  ?       ?       0.7835  0.1942  ?       ?      8.6511  1.1222 ?              ?         
1 1 1 8   12  22 o 8.3198  1.0112 0.7242  0.1683  0.7242  0.1683  ?       ?       8.3198  1.0112 ?       ?      ?              ?         
1 1 1 8   12  23 o 4.4408  0.9233 0.1706  0.1178  0.4276  0.1594  -0.1392 0.1750  6.1534  1.3328 2.7282  1.2781 3.425223       1.846550  
1 1 1 8   13  0  o 66.744  1.9803 44.827  2.6419  45.744  3.8143  43.982  3.6628  67.395  2.8298 66.093  2.7709 1.301819       3.960527  
1 1 1 8   13  1  o 23.362  1.0479 5.4637  0.4896  5.4637  0.4896  ?       ?       23.362  1.0479 ?       ?      ?              ?         
1 1 1 8   13  2  o 67.138  2.8529 0.0000  0.0000  ?       ?       45.476  3.8307  ?       ?      67.138  2.8529 ?              ?         
1 1 1 8   13  3  o 85.980  2.5677 75.097  4.4116  73.304  6.0889  77.079  6.4008  84.919  3.5851 87.041  3.6769 -2.122749      5.135403  
1 1 1 8   13  4  f 15.423  0.6077 2.1692  0.1770  3.0734  0.3221  1.7777  0.2119  17.519  0.9193 13.326  0.7952 4.192780       1.215478  
1 1 1 8   13  5  o 19.361  0.8932 0.0000  0.0000  ?       ?       3.7543  0.3459  ?       ?      19.361  0.8932 ?              ?         
1 1 1 8   13  6  o 15.421  0.8023 0.0000  0.0000  ?       ?       2.3818  0.2474  ?       ?      15.421  0.8023 ?              ?         
1 1 1 8   13  7  o 25.765  1.1165 0.0000  0.0000  ?       ?       6.6623  0.5753  ?       ?      25.765  1.1165 ?              ?         
1 1 1 8   13  8  o 34.040  1.4477 0.0000  0.0000  ?       ?       11.673  0.9856  ?       ?      34.040  1.4477 ?              ?         
1 1 1 8   13  9  o 18.850  0.8869 0.0000  0.0000  ?       ?       3.5654  0.3344  ?       ?      18.850  0.8869 ?              ?         
1 1 1 8   13  10 o 6.4477  0.9042 0.4174  0.1166  0.4174  0.1166  ?       ?       6.4477  0.9042 ?       ?      ?              ?         
1 1 1 8   13  11 o 15.067  0.6116 2.2470  0.1806  2.4481  0.2904  2.1201  0.2307  15.603  0.9306 14.531  0.7937 1.071840       1.223104  
1 1 1 8   13  12 o 14.484  0.6165 2.0926  0.1764  2.2162  0.2749  2.0061  0.2300  14.840  0.9262 14.129  0.8140 0.7108707      1.233021  
1 1 1 8   13  13 o 21.423  0.9818 0.0000  0.0000  ?       ?       4.6265  0.4207  ?       ?      21.423  0.9818 ?              ?         
1 1 1 8   13  14 o 42.830  1.3415 18.995  1.1462  19.437  1.6898  18.619  1.5598  43.244  1.9539 42.416  1.8387 0.8280754      2.683001  
1 1 1 8   13  16 o 7.6608  1.1287 0.0000  0.0000  ?       ?       0.5990  0.1729  ?       ?      7.6608  1.1287 ?              ?         
1 1 1 8   13  17 o 16.478  0.9623 2.7751  0.3171  2.7751  0.3171  ?       ?       16.478  0.9623 ?       ?      ?              ?         
1 1 1 8   13  19 o 2.5106  0.8336 -0.1506 0.1080  -0.0650 0.1350  -0.3032 0.1802  2.6277  1.1915 2.3935  1.1662 0.2341895      1.667233  
1 1 1 8   13  20 o 7.4379  1.3618 0.0000  0.0000  ?       ?       0.6058  0.1950  ?       ?      7.4379  1.3618 ?              ?         
1 1 1 8   13  21 o 4.8246  1.6341 0.0000  0.0000  ?       ?       0.2519  0.1879  ?       ?      4.8246  1.6341 ?              ?         
1 1 1 8   13  22 o 8.2980  1.0853 0.7288  0.1801  0.7288  0.1801  ?       ?       8.2980  1.0853 ?       ?      ?              ?         
1 1 1 8   14  0  o 21.146  0.9333 0.0000  0.0000  ?       ?       4.4762  0.3947  ?       ?      21.146  0.9333 ?              ?         
1 1 1 8   14  1  o 42.805  2.5539 0.0000  0.0000  ?       ?       18.492  2.1864  ?       ?      42.805  2.5539 ?              ?         
1 1 1 8   14  2  o 74.242  2.2179 55.976  3.2903  54.598  4.5391  57.501  4.7763  73.296  3.0964 75.188  3.1762 -1.892059      4.435808  
1 1 1 8   14  3  o 25.630  0.8131 6.5796  0.4151  6.6534  0.6169  6.5186  0.5611  25.759  1.1975 25.502  1.1002 0.2566891      1.626156  
1 1 1 8   14  5  o 9.0127  0.8295 0.0000  0.0000  ?       ?       0.8139  0.1495  ?       ?      9.0127  0.8295 ?              ?         
1 1 1 8   14  6  o 17.916  0.6496 3.2224  0.2309  3.1862  0.3483  3.2508  0.3084  17.823  0.9772 18.009  0.8562 -0.1860352     1.299240  
1 1 1 8   14  7  o 35.474  1.0843 12.691  0.7682  12.864  1.1197  12.537  1.0559  35.695  1.5685 35.252  1.4976 0.4426498      2.168592  
1 1 1 8   14  8  f 7.6596  0.9587 0.0000  0.0000  ?       ?       0.5893  0.1469  ?       ?      7.6596  0.9587 ?              ?         
1 1 1 8   14  9  o 25.579  1.1242 0.0000  0.0000  ?       ?       6.5894  0.5751  ?       ?      25.579  1.1242 ?              ?         
1 1 1 8   14  10 o 30.378  0.9550 9.0375  0.5631  10.579  0.9417  8.1794  0.7025  32.300  1.4577 28.457  1.2343 3.843058       1.910068  
1 1 1 8   14  11 o 24.517  1.0949 0.0000  0.0000  ?       ?       6.0681  0.5369  ?       ?      24.517  1.0949 ?              ?         
1 1 1 8   14  12 o 12.765  0.6334 1.6186  0.1603  1.8112  0.2477  1.4798  0.2102  13.407  0.9237 12.124  0.8668 1.282855       1.266762  
1 1 1 8   14  13 o 20.155  0.9132 4.1088  0.3668  4.4849  0.5467  3.8008  0.4948  20.985  1.3025 19.324  1.2803 1.660870       1.826370  
1 1 1 8   14  14 o 8.4135  0.9355 0.8257  0.1383  1.2182  0.1882  0.3655  0.2038  10.979  0.8572 5.8480  1.6632 5.131074       1.871062  
1 1 1 8   14  15 o 10.609  0.7518 1.1744  0.1544  1.2900  0.2016  1.0101  0.2403  11.285  0.8933 9.9331  1.2094 1.352055       1.503517  
1 1 1 8   14  16 o 16.830  0.8246 2.8980  0.2762  3.2844  0.4138  2.5874  0.3710  17.835  1.1601 15.824  1.1721 2.010502       1.649146  
1 1 1 8   14  17 o 6.2550  1.0275 0.4034  0.1220  0.3322  0.1503  0.5409  0.2088  5.5113  1.3679 6.9987  1.5336 -1.487387      2.055017  
1 1 1 8   14  18 o 4.0512  0.8922 -0.0787 0.1140  -0.3738 0.1431  0.4339  0.1885  1.8645  0.9309 6.2380  1.5224 -4.373506      1.784474  
1 1 1 8   14  20 f 4.4306  1.4792 0.2084  0.1540  0.2084  0.1540  ?       ?       4.4306  1.4792 ?       ?      ?              ?         
1 1 1 8   14  22 o 9.3107  0.8014 0.9288  0.1487  1.0168  0.2108  0.8415  0.2098  9.7798  1.0777 8.8416  1.1865 0.9382744      1.602862  
1 1 1 8   15  0  o 55.088  2.3383 30.943  2.5755  30.521  3.5894  31.392  3.6975  54.709  3.2804 55.467  3.3331 -0.7581062     4.676589  
1 1 1 8   15  1  o 31.558  1.3366 10.009  0.8422  10.432  1.2352  9.6411  1.1513  32.176  1.9194 30.940  1.8605 1.236317       2.673151  
1 1 1 8   15  2  o 35.217  1.4916 12.456  1.0455  13.336  1.5757  11.763  1.3974  36.311  2.1697 34.123  2.0475 2.187744       2.983247  
1 1 1 8   15  3  o 27.278  1.1627 7.4921  0.6341  7.6774  0.9125  7.3192  0.8818  27.603  1.6529 26.953  1.6358 0.6495361      2.325499  
1 1 1 8   15  4  o 15.498  0.7356 2.3958  0.2263  2.3010  0.2995  2.5220  0.3454  15.145  0.9887 15.851  1.0895 -0.7056093     1.471197  
1 1 1 8   15  5  o 24.122  1.0388 5.7897  0.4955  5.3926  0.6453  6.3599  0.7732  23.137  1.3946 25.107  1.5399 -1.969662      2.077522  
1 1 1 8   15  6  o 13.114  0.8089 0.0000  0.0000  ?       ?       1.7249  0.2122  ?       ?      13.114  0.8089 ?              ?         
1 1 1 8   15  7  o 11.518  0.5789 1.3225  0.1327  1.4158  0.1998  1.2489  0.1775  11.878  0.8412 11.158  0.7956 0.7200413      1.157855  
1 1 1 8   15  8  o 39.821  1.7042 0.0000  0.0000  ?       ?       16.151  1.3573  ?       ?      39.821  1.7042 ?              ?         
1 1 1 8   15  9  o 24.158  0.8045 5.8095  0.3821  6.3038  0.6080  5.4868  0.4913  24.981  1.2169 23.336  1.0526 1.645538       1.608939  
1 1 1 8   15  10 o 33.030  1.4286 0.0000  0.0000  ?       ?       11.087  0.9437  ?       ?      33.030  1.4286 ?              ?         
1 1 1 8   15  11 o 5.0111  0.9207 0.2204  0.0939  0.1194  0.1143  0.4301  0.1646  3.6345  1.2715 6.3876  1.3320 -2.753154      1.841450  
1 1 1 8   15  12 o 10.917  0.8469 1.2018  0.1849  1.2018  0.1849  ?       ?       10.917  0.8469 ?       ?      ?              ?         
1 1 1 8   15  13 o 2.6714  0.8614 -0.0923 0.1029  -0.0279 0.1297  -0.2017 0.1690  2.7777  1.2186 2.5652  1.2178 0.2125130      1.722770  
1 1 1 8   15  14 o 15.829  0.6835 2.2107  0.1985  3.4712  0.3876  1.7627  0.2311  18.464  1.0496 13.193  0.8758 5.270544       1.367006  
1 1 1 8   15  15 o 15.365  1.3917 0.0000  0.0000  ?       ?       2.4752  0.4277  ?       ?      15.365  1.3917 ?              ?         
1 1 1 8   15  16 o 18.689  0.9524 0.0000  0.0000  ?       ?       3.5822  0.3560  ?       ?      18.689  0.9524 ?              ?         
1 1 1 8   15  17 o 3.5700  1.3901 0.0937  0.1429  0.0937  0.1429  ?       ?       3.5700  1.3901 ?       ?      ?              ?         
1 1 1 8   15  18 o 9.6456  0.7197 0.9526  0.1376  0.8744  0.1804  1.0613  0.2127  9.1912  0.9816 10.100  1.0528 -0.9086657     1.439422  
1 1 1 8   15  19 o 5.2641  1.6413 0.0000  0.0000  ?       ?       0.3118  0.1913  ?       ?      5.2641  1.6413 ?              ?         
1 1 1 8   15  20 o 3.1047  1.5292 0.0000  0.0000  ?       ?       -0.5876 0.3335  ?       ?      3.1047  1.5292 ?              ?         
1 1 1 8   15  21 o 8.6539  1.1678 0.7402  0.1662  0.6393  0.1858  1.1440  0.3716  7.6997  1.2063 9.6080  1.9999 -1.908290      2.335572  
1 1 1 8   16  0  o 10.648  0.6905 1.1304  0.1422  1.1126  0.1790  1.1610  0.2343  10.538  0.8494 10.758  1.0890 -0.2198114     1.381059  
1 1 1 8   16  1  o 46.623  1.4016 21.891  1.3030  20.800  1.7612  23.210  1.9367  45.356  1.9415 47.890  2.0220 -2.533691      2.803243  
1 1 1 8   16  2  o 41.760  1.7714 0.0000  0.0000  ?       ?       17.621  1.4794  ?       ?      41.760  1.7714 ?              ?         
1 1 1 8   16  3  o 6.9760  1.0289 0.0000  0.0000  ?       ?       0.4886  0.1436  ?       ?      6.9760  1.0289 ?              ?         
1 1 1 8   16  4  o 16.539  0.6230 2.7476  0.2041  2.7245  0.3100  2.7652  0.2712  16.473  0.9410 16.604  0.8166 -0.1305256     1.245954  
1 1 1 8   16  5  o 11.806  0.8103 0.0000  0.0000  ?       ?       1.3982  0.1913  ?       ?      11.806  0.8103 ?              ?         
1 1 1 8   16  6  o 22.904  1.0404 0.0000  0.0000  ?       ?       5.2806  0.4766  ?       ?      22.904  1.0404 ?              ?         
1 1 1 8   16  7  o 44.624  1.9140 0.0000  0.0000  ?       ?       20.396  1.7082  ?       ?      44.624  1.9140 ?              ?         
1 1 1 8   16  8  o 5.6170  1.4759 0.0000  0.0000  ?       ?       0.3326  0.1680  ?       ?      5.6170  1.4759 ?              ?         
1 1 1 8   16  9  o 12.260  0.6604 1.4356  0.1576  1.9738  0.2580  1.1150  0.1991  13.999  0.9214 10.520  0.9464 3.479729       1.320887  
1 1 1 8   16  10 o 8.0939  0.9031 0.6604  0.1462  0.6604  0.1462  ?       ?       8.0939  0.9031 ?       ?      ?              ?         
1 1 1 8   16  11 o 7.3682  1.1173 0.5988  0.1344  0.6213  0.1508  0.5123  0.2957  7.8356  0.9624 6.9008  2.0167 0.9347548      2.234565  
1 1 1 8   16  12 o 15.770  0.8325 2.3934  0.2390  2.2025  0.2798  2.9085  0.4597  14.735  0.9496 16.805  1.3678 -2.069890      1.665076  
1 1 1 8   16  13 o 15.968  1.4946 1.3464  0.3075  5.4385  1.1085  1.0053  0.3201  22.136  2.5039 9.7999  1.6329 12.33637       2.989286  
1 1 1 8   16  14 o 3.6320  1.3027 -0.8134 0.2963  -2.2501 0.8382  -0.6083 0.3167  4.2358  2.1362 3.0283  1.4917 1.207428       2.605450  
1 1 1 8   16  15 o 17.393  2.7763 3.6547  0.9657  3.6547  0.9657  ?       ?       17.393  2.7763 ?       ?      ?              ?         
1 1 1 8   16  16 f 8.5371  1.8481 0.6194  0.1936  1.4337  0.8181  0.5711  0.1992  9.8654  3.4071 7.2087  1.4328 2.656735       3.696116  
1 1 1 8   16  18 o 5.9863  1.0753 0.4177  0.1322  0.5163  0.1768  0.2926  0.1991  6.8410  1.3398 5.1317  1.6822 1.709249       2.150568  
1 1 1 8   16  19 o 3.7282  0.9788 0.0249  0.1262  0.2778  0.1689  -0.2946 0.1899  4.9717  1.5409 2.4847  1.2074 2.486991       1.957539  
1 1 1 8   16  20 o 1.9491  0.9807 -0.4762 0.1698  -0.4762 0.1698  ?       ?       1.9491  0.9807 ?       ?      ?              ?         
1 1 1 8   17  0  o 14.051  1.0748 2.0285  0.2712  1.9048  0.5035  2.0791  0.3219  13.716  1.8355 14.386  1.1188 -0.6695538     2.149606  
1 1 1 8   17  1  o 41.513  1.8083 17.694  1.5002  17.862  2.1686  17.540  2.0775  41.683  2.6014 41.342  2.5125 0.3403473      3.616601  
1 1 1 8   17  2  o 11.231  1.3760 1.7623  0.3219  -0.0904 0.5305  2.8423  0.4050  5.6595  2.4740 16.802  1.2053 -11.14220      2.751939  
1 1 1 8   17  3  o 24.511  1.2177 6.1284  0.5907  5.8395  0.8899  6.3559  0.7898  23.963  1.8568 25.058  1.5758 -1.095423      2.435347  
1 1 1 8   17  4  o 29.044  1.3769 8.5856  0.7971  7.6733  1.0884  9.6411  1.1706  27.374  1.9879 30.713  1.9058 -3.338974      2.753849  
1 1 1 8   17  5  o 12.742  1.3893 1.6263  0.2044  1.7773  0.6554  1.6100  0.2151  12.825  2.6456 12.658  0.8496 0.1665993      2.778675  
1 1 1 8   17  6  o 20.751  1.1051 4.1423  0.3480  4.7689  0.8584  4.0191  0.3807  21.522  1.9943 19.980  0.9527 1.541727       2.210152  
1 1 1 8   17  7  o 15.716  0.6455 2.4869  0.2028  2.4375  0.2880  2.5355  0.2857  15.560  0.9256 15.872  0.8999 -0.3126240     1.290944  
1 1 1 8   17  8  f 8.1720  1.1109 0.0000  0.0000  ?       ?       0.6758  0.1816  ?       ?      8.1720  1.1109 ?              ?         
1 1 1 8   17  9  o 19.469  0.9499 0.0000  0.0000  ?       ?       3.8293  0.3699  ?       ?      19.469  0.9499 ?              ?         
1 1 1 8   17  10 o 16.757  0.6917 2.7488  0.2255  3.2676  0.3751  2.4550  0.2822  17.936  1.0455 15.577  0.9059 2.359371       1.383384  
1 1 1 8   17  11 o 24.652  1.1202 0.0000  0.0000  ?       ?       6.2007  0.5523  ?       ?      24.652  1.1202 ?              ?         
1 1 1 8   17  12 o 8.2811  2.0235 0.4275  0.1771  1.4474  1.0036  0.3947  0.1799  10.531  3.7601 6.0312  1.4966 4.499949       4.047010  
1 1 1 8   17  13 o 12.258  0.9553 0.0000  0.0000  ?       ?       1.5399  0.2342  ?       ?      12.258  0.9553 ?              ?         
1 1 1 8   17  14 o 3.9544  1.1050 0.0967  0.1385  0.2081  0.1521  -0.4480 0.3362  4.4856  1.4701 3.4231  1.6501 1.062471       2.209993  
1 1 1 8   17  15 o 7.8054  0.9340 0.6881  0.1351  0.9376  0.1870  0.4154  0.1955  9.5303  0.9811 6.0804  1.5896 3.449893       1.868001  
1 1 1 8   17  16 o 4.2057  1.4802 0.1765  0.1550  0.1765  0.1550  ?       ?       4.2057  1.4802 ?       ?      ?              ?         
1 1 1 8   17  17 o 9.9768  1.1116 0.0000  0.0000  ?       ?       1.0488  0.2218  ?       ?      9.9768  1.1116 ?              ?         
1 1 1 8   17  19 o 10.930  1.0307 1.2633  0.2253  1.2633  0.2253  ?       ?       10.930  1.0307 ?       ?      ?              ?         
1 1 1 8   18  0  o 23.447  0.7535 5.4777  0.3496  5.8626  0.5417  5.2029  0.4577  24.139  1.1221 22.754  1.0058 1.385134       1.506932  
1 1 1 8   18  1  o 5.9331  0.8155 0.3575  0.1048  0.7324  0.1551  0.0426  0.1421  8.5388  0.9080 3.3275  1.3550 5.211276       1.631082  
1 1 1 8   18  2  o 15.048  0.8031 0.0000  0.0000  ?       ?       2.2738  0.2417  ?       ?      15.048  0.8031 ?              ?         
1 1 1 8   18  3  o 20.262  0.7181 4.1431  0.2895  4.0330  0.4288  4.2354  0.3924  20.006  1.0716 20.518  0.9563 -0.5116329     1.436263  
1 1 1 8   18  4  o 6.3556  0.8343 0.3993  0.1024  0.3028  0.1321  0.5445  0.1620  5.3657  1.2523 7.3455  1.1028 -1.979810      1.668699  
1 1 1 8   18  5  o 16.664  0.8830 0.0000  0.0000  ?       ?       2.7940  0.2943  ?       ?      16.664  0.8830 ?              ?         
1 1 1 8   18  6  o 17.500  0.6935 3.0095  0.2373  3.4705  0.3875  2.7328  0.3002  18.534  1.0454 16.467  0.9116 2.067127       1.387071  
1 1 1 8   18  8  o 12.873  0.6394 1.6536  0.1634  1.8540  0.2504  1.5049  0.2157  13.540  0.9245 12.205  0.8835 1.335434       1.278817  
1 1 1 8   18  9  o 15.061  0.8992 0.0000  0.0000  ?       ?       2.2976  0.2709  ?       ?      15.061  0.8992 ?              ?         
1 1 1 8   18  10 f 9.8680  0.9998 0.0000  0.0000  ?       ?       0.9901  0.1973  ?       ?      9.8680  0.9998 ?              ?         
1 1 1 8   18  11 o 15.424  0.6968 2.1707  0.2000  3.2239  0.3778  1.7608  0.2357  17.709  1.0667 13.140  0.8969 4.568677       1.393616  
1 1 1 8   18  12 o 7.3700  1.3322 0.0000  0.0000  ?       ?       0.5867  0.1892  ?       ?      7.3700  1.3322 ?              ?         
1 1 1 8   18  13 o 4.2122  1.4587 0.1756  0.1500  0.1756  0.1500  ?       ?       4.2122  1.4587 ?       ?      ?              ?         
1 1 1 8   18  14 o 4.0819  1.0740 0.1463  0.1215  0.2117  0.1523  0.0316  0.2017  4.4846  1.4714 3.6792  1.5648 0.8054764      2.147942  
1 1 1 8   18  15 o 6.3788  1.5650 0.0000  0.0000  ?       ?       0.4607  0.1984  ?       ?      6.3788  1.5650 ?              ?         
1 1 1 8   18  16 o 11.022  0.7740 1.2793  0.1703  1.3858  0.2487  1.1854  0.2337  11.457  1.0854 10.586  1.1038 0.8703814      1.548015  
1 1 1 8   18  17 o 12.072  1.0317 1.5388  0.2491  1.5388  0.2491  ?       ?       12.072  1.0317 ?       ?      ?              ?         
1 1 1 8   19  0  o 13.135  0.7649 0.0000  0.0000  ?       ?       1.7320  0.2010  ?       ?      13.135  0.7649 ?              ?         
1 1 1 8   19  1  o 29.654  0.9293 8.9027  0.5508  8.7778  0.7883  9.0219  0.7700  29.444  1.3387 29.864  1.2892 -0.4199524     1.858544  
1 1 1 8   19  2  o 15.427  0.8388 0.0000  0.0000  ?       ?       2.3934  0.2588  ?       ?      15.427  0.8388 ?              ?         
1 1 1 8   19  3  f 3.6137  0.9705 0.0815  0.0956  0.0422  0.1212  0.1463  0.1556  3.1077  1.2566 4.1197  1.4794 -1.011950      1.941054  
1 1 1 8   19  4  o 26.193  1.1645 0.0000  0.0000  ?       ?       6.9497  0.6100  ?       ?      26.193  1.1645 ?              ?         
1 1 1 8   19  5  o 3.4912  0.9042 0.0435  0.1044  0.2054  0.1305  -0.2447 0.1741  4.4691  1.3481 2.5132  1.2056 1.955915       1.808492  
1 1 1 8   19  7  o 8.6361  0.7922 0.8024  0.1270  0.9813  0.1709  0.5820  0.1897  9.8490  0.8677 7.4233  1.3257 2.425657       1.584470  
1 1 1 8   19  8  o 15.879  0.9495 0.0000  0.0000  ?       ?       2.5583  0.3015  ?       ?      15.879  0.9495 ?              ?         
1 1 1 8   19  9  o 18.748  1.0127 0.0000  0.0000  ?       ?       3.5900  0.3797  ?       ?      18.748  1.0127 ?              ?         
1 1 1 8   19  10 o 4.5245  1.6038 0.0000  0.0000  ?       ?       0.1977  0.1823  ?       ?      4.5245  1.6038 ?              ?         
1 1 1 8   19  11 o 2.7478  1.3279 0.0000  0.0000  ?       ?       -0.3268 0.2216  ?       ?      2.7478  1.3279 ?              ?         
1 1 1 8   19  12 o 15.678  0.8488 2.5071  0.2623  3.1715  0.4082  2.0396  0.3424  17.417  1.1717 13.938  1.2283 3.479811       1.697532  
1 1 1 8   19  13 o 10.763  1.0483 1.2037  0.2257  1.2037  0.2257  ?       ?       10.763  1.0483 ?       ?      ?              ?         
1 1 1 8   19  14 o 6.7536  1.5475 0.0000  0.0000  ?       ?       0.5148  0.2047  ?       ?      6.7536  1.5475 ?              ?         
1 1 1 8   19  15 o 9.5181  0.8308 0.9620  0.1580  0.9363  0.2169  0.9910  0.2304  9.3926  1.1549 9.6437  1.1947 -0.2511168     1.661610  
1 1 1 8   19  16 o 10.184  1.0399 1.0968  0.2118  1.0968  0.2118  ?       ?       10.184  1.0399 ?       ?      ?              ?         
1 1 1 8   20  0  o 23.994  1.0471 5.8520  0.5022  6.0307  0.7250  5.6870  0.6963  24.344  1.4890 23.644  1.4725 0.6993237      2.094171  
1 1 1 8   20  1  o 40.430  1.7888 17.093  1.4330  18.806  2.2154  15.861  1.8790  42.057  2.6339 38.803  2.4212 3.253601       3.577631  
1 1 1 8   20  2  o 8.7433  0.7694 0.7660  0.1284  0.7492  0.1585  0.7979  0.2188  8.6199  0.9196 8.8668  1.2338 -0.2468443     1.538809  
1 1 1 8   20  3  o 11.503  0.7558 1.3478  0.1707  1.6781  0.2456  1.0391  0.2374  12.889  0.9527 10.116  1.1735 2.772696       1.511535  
1 1 1 8   20  4  f 14.839  0.7617 2.2362  0.2255  2.4462  0.3219  2.0339  0.3159  15.531  1.0363 14.146  1.1167 1.384959       1.523484  
1 1 1 8   20  5  o 12.075  0.7263 1.3578  0.1658  1.1279  0.1986  1.8855  0.3009  10.548  0.9416 13.603  1.1061 -3.054885      1.452597  
1 1 1 8   20  7  o 22.617  1.0935 0.0000  0.0000  ?       ?       5.2322  0.4946  ?       ?      22.617  1.0935 ?              ?         
1 1 1 8   20  8  o 24.426  0.8495 5.7777  0.3912  7.4532  0.7096  5.0460  0.4690  26.704  1.3287 22.148  1.0587 4.555984       1.698949  
1 1 1 8   20  9  o 15.494  0.9349 0.0000  0.0000  ?       ?       2.4615  0.2897  ?       ?      15.494  0.9349 ?              ?         
1 1 1 8   20  11 o 13.059  0.6939 1.7457  0.1804  1.5644  0.2431  1.9681  0.2693  12.308  0.9876 13.811  0.9749 -1.502546      1.387741  
1 1 1 8   20  12 o 7.7460  1.4209 0.0000  0.0000  ?       ?       0.6613  0.2119  ?       ?      7.7460  1.4209 ?              ?         
1 1 1 8   20  13 o 3.5301  1.4684 0.0552  0.1713  0.0552  0.1713  ?       ?       3.5301  1.4684 ?       ?      ?              ?         
1 1 1 8   20  14 o 4.2472  1.9525 0.0000  0.0000  ?       ?       -0.1470 0.3823  ?       ?      4.2472  1.9525 ?              ?         
1 1 1 8   20  15 o 3.6283  1.7476 0.0000  0.0000  ?       ?       -0.3958 0.3752  ?       ?      3.6283  1.7476 ?              ?         
1 1 1 8   21  0  o 22.642  1.0489 0.0000  0.0000  ?       ?       5.1887  0.4750  ?       ?      22.642  1.0489 ?              ?         
1 1 1 8   21  1  o 18.228  0.9563 0.0000  0.0000  ?       ?       3.3608  0.3486  ?       ?      18.228  0.9563 ?              ?         
1 1 1 8   21  2  o 27.382  0.9107 7.6879  0.4979  7.3461  0.7130  8.0132  0.6957  26.765  1.3320 28.000  1.2423 -1.234161      1.821424  
1 1 1 8   21  3  o 15.746  0.9437 2.5147  0.2972  2.5147  0.2972  ?       ?       15.746  0.9437 ?       ?      ?              ?         
1 1 1 8   21  4  o 14.313  0.6679 2.0580  0.1900  2.2576  0.2892  1.9064  0.2520  14.912  0.9696 13.713  0.9189 1.198253       1.335865  
1 1 1 8   21  5  o 12.662  0.9562 0.0000  0.0000  ?       ?       1.6320  0.2421  ?       ?      12.662  0.9562 ?              ?         
1 1 1 8   21  8  o 15.808  1.5673 0.0000  0.0000  ?       ?       2.6705  0.4955  ?       ?      15.808  1.5673 ?              ?         
1 1 1 8   21  9  o 9.4959  1.9800 0.8443  0.3219  1.9532  0.7997  0.6299  0.3517  11.740  3.2804 7.2515  2.2184 4.488699       3.960063  
1 1 1 8   21  10 o 9.6245  1.7416 1.2472  0.2374  0.9125  0.8294  1.2771  0.2477  8.1952  3.2981 11.054  1.1205 -2.858575      3.483212  
1 1 1 8   21  11 o 17.057  3.0783 3.9839  1.0117  3.9839  1.0117  ?       ?       17.057  3.0783 ?       ?      ?              ?         
1 1 1 8   21  12 o 3.4881  1.6960 0.0000  0.0000  ?       ?       -0.4978 0.3757  ?       ?      3.4881  1.6960 ?              ?         
1 1 1 8   21  13 o 9.6872  0.8196 0.9878  0.1573  0.8887  0.2057  1.1273  0.2440  9.1294  1.1267 10.245  1.1907 -1.115444      1.639291  
1 1 1 8   21  14 o 5.2402  1.1149 0.3228  0.1394  0.4648  0.1844  0.1331  0.2131  6.3450  1.4789 4.1354  1.6687 2.209539       2.229774  
1 1 1 8   22  0  o 33.983  1.6649 11.949  1.0738  14.627  1.9032  10.698  1.3005  36.307  2.6210 31.660  2.0539 4.647680       3.329887  
1 1 1 8   22  1  o 19.589  1.6548 4.0224  0.5649  2.0517  0.7272  7.0223  0.8971  13.300  2.8194 25.878  1.7334 -12.57747      3.309685  
1 1 1 8   22  2  o 18.202  2.1335 3.5749  0.7767  3.5749  0.7767  ?       ?       18.202  2.1335 ?       ?      ?              ?         
1 1 1 8   22  3  o 7.1209  0.9275 0.5472  0.1241  0.5826  0.1577  0.4898  0.2010  7.5404  1.0457 6.7014  1.5321 0.8390613      1.854934  
1 1 1 8   22  4  o 13.955  0.7107 1.8654  0.1908  2.5311  0.3296  1.5297  0.2340  15.686  1.0506 12.224  0.9573 3.462542       1.421302  
1 1 1 8   22  5  o 6.1214  1.3865 0.4099  0.1658  0.4099  0.1658  ?       ?       6.1214  1.3865 ?       ?      ?              ?         
1 1 1 8   22  6  o 17.891  1.0759 3.3042  0.3850  3.3042  0.3850  ?       ?       17.891  1.0759 ?       ?      ?              ?         
1 1 1 8   22  8  o 9.7255  0.7836 0.9678  0.1509  0.8530  0.1971  1.1300  0.2344  9.0498  1.0892 10.401  1.1268 -1.351437      1.567169  
1 1 1 8   22  9  o 9.9499  0.7765 0.9830  0.1497  0.7164  0.1908  1.4110  0.2417  8.2572  1.1551 11.643  1.0381 -3.385288      1.553030  
1 1 1 8   22  11 o 9.8817  1.0824 1.0243  0.2139  1.0243  0.2139  ?       ?       9.8817  1.0824 ?       ?      ?              ?         
1 1 1 8   22  12 o 9.0693  0.9485 0.9156  0.1641  1.1168  0.2326  0.7160  0.2316  10.230  1.1368 7.9081  1.5186 2.322290       1.896939  
1 1 1 8   23  0  o 17.967  0.9401 0.0000  0.0000  ?       ?       3.2921  0.3378  ?       ?      17.967  0.9401 ?              ?         
1 1 1 8   23  1  o 16.584  0.7186 2.7444  0.2323  3.1720  0.3829  2.4953  0.2922  17.545  1.0912 15.623  0.9352 1.922141       1.437146  
1 1 1 8   23  2  o 12.947  0.9212 0.0000  0.0000  ?       ?       1.7172  0.2385  ?       ?      12.947  0.9212 ?              ?         
1 1 1 8   23  3  o 6.7600  1.4501 0.0000  0.0000  ?       ?       0.4996  0.1904  ?       ?      6.7600  1.4501 ?              ?         
1 1 1 8   23  4  o 18.415  0.9912 0.0000  0.0000  ?       ?       3.4902  0.3651  ?       ?      18.415  0.9912 ?              ?         
1 1 1 8   23  5  f 11.566  0.9421 1.3775  0.2179  1.3775  0.2179  ?       ?       11.566  0.9421 ?       ?      ?              ?         
1 1 1 8   23  6  o 3.1309  0.9907 -0.0493 0.1256  -0.0244 0.1616  -0.0872 0.1996  3.0807  1.3560 3.1812  1.4446 -0.1005487     1.981308  
1 1 1 8   23  7  o 10.830  0.9816 1.2158  0.2126  1.2158  0.2126  ?       ?       10.830  0.9816 ?       ?      ?              ?         
1 1 1 8   23  8  o 6.1901  1.4368 0.4301  0.1746  0.4301  0.1746  ?       ?       6.1901  1.4368 ?       ?      ?              ?         
1 1 1 8   23  9  o 6.1401  2.8801 -0.0997 0.8988  -0.0997 0.8988  ?       ?       6.1401  2.8801 ?       ?      ?              ?         
1 1 1 8   23  10 o 2.4810  1.2184 0.0000  0.0000  ?       ?       -0.3657 0.2071  ?       ?      2.4810  1.2184 ?              ?         
1 1 1 8   23  11 o 7.9847  1.3105 0.6973  0.2093  0.6973  0.2093  ?       ?       7.9847  1.3105 ?       ?      ?              ?         
1 1 1 8   24  2  o 9.8672  1.1323 0.0000  0.0000  ?       ?       1.0147  0.2235  ?       ?      9.8672  1.1323 ?              ?         
1 1 1 8   24  3  o 15.422  0.9983 0.0000  0.0000  ?       ?       2.4578  0.3079  ?       ?      15.422  0.9983 ?              ?         
1 1 1 8   24  4  o 9.9400  0.8473 0.9605  0.1600  0.8013  0.1930  1.3110  0.2864  8.7604  1.1015 11.120  1.2879 -2.359215      1.694630  
1 1 1 8   24  5  o 9.4725  0.8800 0.8840  0.1595  0.7351  0.1940  1.1948  0.2802  8.3619  1.1597 10.583  1.3238 -2.221247      1.759941  
1 1 1 8   24  6  o 8.6217  0.9921 0.8062  0.1604  0.7852  0.2007  0.8431  0.2668  8.6187  1.1645 8.6246  1.6066 -0.5906105E-02 1.984275  
1 1 1 8   24  7  o 7.4686  1.5985 0.0000  0.0000  ?       ?       0.6373  0.2318  ?       ?      7.4686  1.5985 ?              ?         
1 1 1 8   24  9  o 3.2896  1.4907 0.0000  0.0000  ?       ?       -0.0641 0.2110  ?       ?      3.2896  1.4907 ?              ?         
1 1 1 8   25  0  o 2.3715  0.8185 -0.3103 0.1271  -0.2586 0.1707  -0.3747 0.1904  2.3968  1.1595 2.3462  1.1556 0.5064917E-01  1.637049  
1 1 1 8   25  1  o 2.6245  0.8820 -0.2026 0.1259  -0.2425 0.1740  -0.1588 0.1823  2.4671  1.1887 2.7818  1.3035 -0.3147268     1.764097  
1 1 1 8   25  3  o 6.9074  1.6070 0.0000  0.0000  ?       ?       0.5426  0.2180  ?       ?      6.9074  1.6070 ?              ?         
1 1 1 8   25  6  o 3.4186  1.1376 -0.1181 0.1672  -0.0714 0.1870  -0.3042 0.3731  3.0667  1.3941 3.7705  1.7981 -0.7038467     2.275249  
1 1 1 8   25  7  o 8.5261  1.6012 1.1824  0.3836  -0.3142 0.8165  1.6063  0.4345  5.4173  2.6016 11.635  1.8674 -6.217669      3.202405  
1 1 1 8   26  0  o 7.3363  1.5083 0.7111  0.3498  -1.3328 0.7902  1.2094  0.3902  4.5500  2.2598 10.123  1.9983 -5.572721      3.016639  
1 1 1 8   26  1  o 12.031  1.7569 1.8582  0.2574  1.8717  0.8019  1.8566  0.2718  10.748  3.3624 13.315  1.0207 -2.567555      3.513890  
1 1 1 8   26  2  o 9.3087  1.2095 0.0000  0.0000  ?       ?       0.9218  0.2252  ?       ?      9.3087  1.2095 ?              ?         
1 1 1 8   26  4  o 5.8308  1.6231 0.3998  0.1961  0.3998  0.1961  ?       ?       5.8308  1.6231 ?       ?      ?              ?         
1 1 1 8   27  1  o 11.401  1.0504 0.0000  0.0000  ?       ?       1.3748  0.2395  ?       ?      11.401  1.0504 ?              ?         
1 1 1 8   27  2  o 16.793  0.7660 2.9912  0.2535  3.0331  0.3939  2.9615  0.3312  16.809  1.1718 16.777  0.9870 0.3173828E-01  1.532061  
1 1 1 9   -33 0  o 10.662  1.2687 1.2187  0.2369  1.6354  0.4675  1.0746  0.2749  11.442  2.1223 9.8821  1.3908 1.559663       2.537418  
1 1 1 9   -33 1  o 8.3660  1.2915 0.5627  0.1925  1.5765  0.4377  0.3195  0.2144  11.494  1.9040 5.2384  1.7455 6.255172       2.583031  
1 1 1 9   -33 2  o 5.4380  1.4309 0.2852  0.1889  0.5124  0.3680  0.2039  0.2202  6.3284  2.2751 4.5476  1.7362 1.780817       2.861876  
1 1 1 9   -33 3  o 5.0707  1.3059 -0.0645 0.1858  0.7403  0.3723  -0.3314 0.2144  7.5212  2.2789 2.6202  1.2759 4.900964       2.611804  
1 1 1 9   -33 5  o 8.9429  1.3510 0.0000  0.0000  ?       ?       0.8649  0.2416  ?       ?      8.9429  1.3510 ?              ?         
1 1 1 9   -33 6  o 7.9502  1.0961 0.7133  0.1693  0.6728  0.2543  0.7455  0.2269  7.6023  1.7137 8.2981  1.3670 -0.6957674     2.192119  
1 1 1 9   -33 7  o 4.0620  1.6214 0.0000  0.0000  ?       ?       0.1247  0.1982  ?       ?      4.0620  1.6214 ?              ?         
1 1 1 9   -33 8  f 8.2928  1.2869 0.0000  0.0000  ?       ?       0.7417  0.2134  ?       ?      8.2928  1.2869 ?              ?         
1 1 1 9   -33 9  o 7.9426  1.0930 0.7510  0.1694  0.3805  0.2399  1.1198  0.2393  5.6553  1.8466 10.230  1.1698 -4.574649      2.185908  
1 1 1 9   -33 10 o 8.5698  1.3478 0.8059  0.2310  0.8059  0.2310  ?       ?       8.5698  1.3478 ?       ?      ?              ?         
1 1 1 9   -33 11 o 5.3478  1.7482 0.3351  0.2150  0.3351  0.2150  ?       ?       5.3478  1.7482 ?       ?      ?              ?         
1 1 1 9   -33 12 o 5.6907  1.1765 0.3845  0.1430  0.3394  0.2140  0.4209  0.1922  5.3828  1.7437 5.9986  1.5797 -0.6157951     2.352905  
1 1 1 9   -33 13 o 4.2449  1.0927 0.1732  0.1314  0.0028  0.2110  0.2811  0.1679  3.5402  1.5539 4.9496  1.5367 -1.409424      2.185399  
1 1 1 9   -32 0  o 13.184  0.8460 1.8167  0.2207  2.2153  0.3402  1.5273  0.2899  14.418  1.1797 11.951  1.2130 2.467362       1.692059  
1 1 1 9   -32 1  o 10.364  1.1566 0.0000  0.0000  ?       ?       1.1357  0.2397  ?       ?      10.364  1.1566 ?              ?         
1 1 1 9   -32 2  o 16.315  0.8717 2.5132  0.2683  1.8295  0.3230  4.0349  0.4819  13.133  1.2298 19.498  1.2358 -6.364983      1.743468  
1 1 1 9   -32 4  o 13.647  0.8248 1.8882  0.2208  1.5053  0.2838  2.4752  0.3514  11.947  1.1877 15.348  1.1447 -3.401046      1.649543  
1 1 1 9   -32 5  o 7.7063  1.5395 0.0000  0.0000  ?       ?       0.6655  0.2289  ?       ?      7.7063  1.5395 ?              ?         
1 1 1 9   -32 6  o 10.463  1.1583 0.0000  0.0000  ?       ?       1.1514  0.2424  ?       ?      10.463  1.1583 ?              ?         
1 1 1 9   -32 7  o 8.8654  1.4318 0.8483  0.2539  0.8483  0.2539  ?       ?       8.8654  1.4318 ?       ?      ?              ?         
1 1 1 9   -32 8  f 19.774  1.6953 4.3494  0.6704  4.3494  0.6704  ?       ?       19.774  1.6953 ?       ?      ?              ?         
1 1 1 9   -32 9  o 5.9821  1.9106 0.1734  0.3702  0.1892  0.3979  0.0716  1.0101  5.2873  2.2209 6.6769  3.1094 -1.389639      3.821138  
1 1 1 9   -32 10 o 7.6182  2.1901 0.4411  0.3546  0.2708  0.3766  1.7725  1.0529  5.4719  2.2140 9.7646  3.7794 -4.292647      4.380141  
1 1 1 9   -32 11 f 7.3662  2.0280 0.4715  0.2220  0.4277  0.2269  1.4441  1.0690  6.0172  1.7694 8.7152  3.6496 -2.698038      4.055917  
1 1 1 9   -32 12 o 5.7441  1.9059 -0.2316 0.2135  -0.3121 0.2187  1.4288  0.9932  2.7012  1.3077 8.7869  3.5805 -6.085744      3.811818  
1 1 1 9   -32 13 o 6.9559  3.2152 0.0000  0.0000  ?       ?       0.2556  1.0545  ?       ?      6.9559  3.2152 ?              ?         
1 1 1 9   -32 14 o 2.4942  1.2259 -0.3801 0.2104  -0.3801 0.2104  ?       ?       2.4942  1.2259 ?       ?      ?              ?         
1 1 1 9   -32 15 o 2.5401  1.2170 0.0000  0.0000  ?       ?       -0.2095 0.1761  ?       ?      2.5401  1.2170 ?              ?         
1 1 1 9   -32 16 o 7.3751  1.4544 0.6189  0.2069  0.6189  0.2069  ?       ?       7.3751  1.4544 ?       ?      ?              ?         
1 1 1 9   -31 0  o 26.423  1.2935 7.4080  0.6836  7.4080  0.6836  ?       ?       26.423  1.2935 ?       ?      ?              ?         
1 1 1 9   -31 1  o 9.0824  1.3675 0.0000  0.0000  ?       ?       0.8793  0.2484  ?       ?      9.0824  1.3675 ?              ?         
1 1 1 9   -31 2  o 4.7114  2.0843 -0.0062 0.3881  -0.0062 0.3881  ?       ?       4.7114  2.0843 ?       ?      ?              ?         
1 1 1 9   -31 3  o 5.6356  2.7499 0.0000  0.0000  ?       ?       -1.0351 1.0149  ?       ?      5.6356  2.7499 ?              ?         
1 1 1 9   -31 4  o 2.8610  1.3811 0.0000  0.0000  ?       ?       -0.3306 0.2376  ?       ?      2.8610  1.3811 ?              ?         
1 1 1 9   -31 5  f 2.2051  1.1025 0.0000  0.0000  ?       ?       -0.5401 0.2047  ?       ?      2.2051  1.1025 ?              ?         
1 1 1 9   -31 6  o 2.7114  1.3273 -0.4284 0.2420  -0.4284 0.2420  ?       ?       2.7114  1.3273 ?       ?      ?              ?         
1 1 1 9   -31 7  o 14.261  1.1243 0.0000  0.0000  ?       ?       2.1202  0.3207  ?       ?      14.261  1.1243 ?              ?         
1 1 1 9   -31 8  o 12.909  1.0703 0.0000  0.0000  ?       ?       1.7311  0.2763  ?       ?      12.909  1.0703 ?              ?         
1 1 1 9   -31 10 o 6.6119  1.6879 0.4990  0.2240  0.4990  0.2240  ?       ?       6.6119  1.6879 ?       ?      ?              ?         
1 1 1 9   -31 11 o 5.4870  1.6085 0.0000  0.0000  ?       ?       0.3384  0.1878  ?       ?      5.4870  1.6085 ?              ?         
1 1 1 9   -31 12 o 6.4168  1.0759 0.4911  0.1561  0.1384  0.2397  0.7509  0.2057  4.4022  1.7724 8.4313  1.2200 -4.029112      2.151753  
1 1 1 9   -31 13 o 11.338  0.9096 1.3901  0.1993  1.0004  0.2814  1.7822  0.2823  9.6151  1.4634 13.061  1.0807 -3.445508      1.819156  
1 1 1 9   -31 14 o 7.6067  1.1258 0.6465  0.1609  0.6907  0.2667  0.6212  0.2017  7.7162  1.7657 7.4971  1.3972 0.2191305      2.251663  
1 1 1 9   -31 15 o 3.0785  1.0073 -0.2321 0.1479  0.0455  0.2354  -0.4129 0.1900  3.9067  1.6770 2.2502  1.1162 1.656577       2.014555  
1 1 1 9   -31 16 o 4.8500  1.1135 0.1449  0.1432  0.5200  0.2365  -0.0719 0.1798  6.6658  1.7515 3.0342  1.3756 3.631595       2.227074  
1 1 1 9   -31 17 o 4.4191  1.0372 0.1873  0.1341  -0.1466 0.2263  0.3678  0.1664  3.1693  1.4743 5.6689  1.4592 -2.499609      2.074344  
1 1 1 9   -31 18 o 6.7232  1.4741 0.5184  0.1928  0.5184  0.1928  ?       ?       6.7232  1.4741 ?       ?      ?              ?         
1 1 1 9   -31 19 o 5.1786  2.5557 0.0000  0.0000  ?       ?       -0.9125 0.9641  ?       ?      5.1786  2.5557 ?              ?         
1 1 1 9   -30 1  o 13.000  1.2376 1.7619  0.3218  1.7619  0.3218  ?       ?       13.000  1.2376 ?       ?      ?              ?         
1 1 1 9   -30 2  o 5.9851  2.0006 0.3890  0.2816  0.3890  0.2816  ?       ?       5.9851  2.0006 ?       ?      ?              ?         
1 1 1 9   -30 3  o 11.857  1.1614 1.6416  0.2428  1.0940  0.3848  2.0040  0.3130  9.7910  2.0327 13.923  1.1240 -4.131687      2.322808  
1 1 1 9   -30 4  f 16.115  1.0744 2.4685  0.3222  1.5329  0.3952  4.3236  0.5564  11.946  1.6539 20.283  1.3717 -8.336400      2.148721  
1 1 1 9   -30 5  o 5.0255  1.2435 0.2505  0.1717  -0.0844 0.3182  0.3880  0.2039  4.1352  1.8543 5.9158  1.6574 -1.780627      2.487065  
1 1 1 9   -30 6  o 8.2266  0.9843 0.7633  0.2091  -0.3260 0.3029  1.7556  0.2891  3.4187  1.6265 13.034  1.1089 -9.615715      1.968550  
1 1 1 9   -30 8  f 7.2773  1.6605 0.5884  0.2364  0.5884  0.2364  ?       ?       7.2773  1.6605 ?       ?      ?              ?         
1 1 1 9   -30 9  o 7.3290  1.1724 0.0000  0.0000  ?       ?       0.5576  0.1718  ?       ?      7.3290  1.1724 ?              ?         
1 1 1 9   -30 10 o 10.177  1.1605 1.0774  0.2362  1.0774  0.2362  ?       ?       10.177  1.1605 ?       ?      ?              ?         
1 1 1 9   -30 11 o 11.662  0.7463 1.3988  0.1715  1.0998  0.2327  1.7542  0.2538  10.277  1.1323 13.048  0.9724 -2.770467      1.492569  
1 1 1 9   -30 12 o 9.9406  1.1298 1.0304  0.2246  1.0304  0.2246  ?       ?       9.9406  1.1298 ?       ?      ?              ?         
1 1 1 9   -30 14 o 13.561  0.9978 0.0000  0.0000  ?       ?       1.9037  0.2706  ?       ?      13.561  0.9978 ?              ?         
1 1 1 9   -30 15 o 3.6448  1.5151 0.0000  0.0000  ?       ?       0.0584  0.1821  ?       ?      3.6448  1.5151 ?              ?         
1 1 1 9   -30 16 o 4.4356  0.8632 0.0844  0.1266  -0.4352 0.1924  0.4810  0.1681  2.2495  1.1170 6.6217  1.3164 -4.372227      1.726393  
1 1 1 9   -30 17 o 4.4960  1.5464 0.0000  0.0000  ?       ?       0.2124  0.1684  ?       ?      4.4960  1.5464 ?              ?         
1 1 1 9   -30 18 o 12.041  0.9684 1.5127  0.2332  1.5127  0.2332  ?       ?       12.041  0.9684 ?       ?      ?              ?         
1 1 1 9   -30 19 o 10.200  1.6689 1.8250  0.2506  1.9114  0.2577  0.3222  1.0746  13.541  0.9517 6.8586  3.1992 6.682139       3.337723  
1 1 1 9   -30 20 o 3.5693  1.5009 0.0556  0.1821  0.0556  0.1821  ?       ?       3.5693  1.5009 ?       ?      ?              ?         
1 1 1 9   -29 0  o 7.6154  1.4634 0.5984  0.1991  0.8100  0.4263  0.5393  0.2252  8.2548  2.4244 6.9759  1.6398 1.278913       2.926881  
1 1 1 9   -29 1  o 3.1429  1.5095 -0.3588 0.2750  -0.3588 0.2750  ?       ?       3.1429  1.5095 ?       ?      ?              ?         
1 1 1 9   -29 2  f 11.883  0.8018 1.4057  0.1861  1.7025  0.3060  1.2313  0.2345  12.824  1.1928 10.942  1.0717 1.882019       1.603532  
1 1 1 9   -29 3  o 20.699  1.6220 4.5527  0.6715  4.5527  0.6715  ?       ?       20.699  1.6220 ?       ?      ?              ?         
1 1 1 9   -29 4  o 16.858  0.7740 2.8768  0.2589  2.5729  0.3409  3.2908  0.3978  15.829  1.0768 17.886  1.1121 -2.057073      1.548010  
1 1 1 9   -29 5  o 6.7051  1.1404 0.4752  0.1443  0.5564  0.2522  0.4358  0.1760  7.0716  1.7824 6.3386  1.4230 0.7329979      2.280767  
1 1 1 9   -29 6  o 21.533  0.8647 4.8250  0.3690  5.0362  0.4971  4.5659  0.5507  22.117  1.1239 20.948  1.3145 1.168505       1.729418  
1 1 1 9   -29 7  o 3.8250  1.5203 0.0000  0.0000  ?       ?       0.0928  0.1736  ?       ?      3.8250  1.5203 ?              ?         
1 1 1 9   -29 8  o 6.3085  1.0712 0.4156  0.1329  0.5781  0.2118  0.3099  0.1708  7.2804  1.5057 5.3367  1.5240 1.943677       2.142395  
1 1 1 9   -29 9  o 8.8385  1.2460 0.8123  0.2203  0.8123  0.2203  ?       ?       8.8385  1.2460 ?       ?      ?              ?         
1 1 1 9   -29 10 o 6.6953  1.0650 0.4843  0.1376  0.5455  0.2149  0.4418  0.1790  7.0339  1.5683 6.3567  1.4413 0.6771669      2.129987  
1 1 1 9   -29 11 o 7.8838  0.9282 0.6202  0.1384  0.9255  0.2274  0.4408  0.1743  9.4229  1.2067 6.3446  1.4109 3.078228       1.856484  
1 1 1 9   -29 12 o 16.730  0.9845 2.8765  0.3294  2.8765  0.3294  ?       ?       16.730  0.9845 ?       ?      ?              ?         
1 1 1 9   -29 13 o 14.768  0.9492 2.2335  0.2804  2.2335  0.2804  ?       ?       14.768  0.9492 ?       ?      ?              ?         
1 1 1 9   -29 14 o 12.129  0.7102 1.5040  0.1708  1.2494  0.2317  1.8069  0.2527  10.996  1.0535 13.262  0.9528 -2.266548      1.420474  
1 1 1 9   -29 17 o 12.571  0.7156 1.5775  0.1765  1.2750  0.2260  2.0498  0.2824  11.083  1.0196 14.060  1.0043 -2.976908      1.431163  
1 1 1 9   -29 18 f 9.1711  1.2356 1.1184  0.1848  0.6420  0.3666  1.2806  0.2139  7.2203  2.2764 11.122  0.9616 -3.901618      2.471188  
1 1 1 9   -29 19 o 3.3558  1.6212 -0.4177 0.3293  -0.4177 0.3293  ?       ?       3.3558  1.6212 ?       ?      ?              ?         
1 1 1 9   -29 21 o 6.4091  2.3080 0.5287  0.3789  0.5287  0.3789  ?       ?       6.4091  2.3080 ?       ?      ?              ?         
1 1 1 9   -29 22 o 5.8683  1.4339 0.3256  0.1643  0.6448  0.3985  0.2603  0.1803  6.9303  2.3794 4.8062  1.6008 2.124091       2.867737  
1 1 1 9   -28 0  o 21.278  0.8834 4.3164  0.3564  3.6922  0.4290  5.7062  0.6402  19.019  1.1278 23.536  1.3600 -4.516846      1.766795  
1 1 1 9   -28 1  o 21.184  1.1670 4.5866  0.4944  4.5866  0.4944  ?       ?       21.184  1.1670 ?       ?      ?              ?         
1 1 1 9   -28 2  o 13.155  1.1931 1.7705  0.3139  1.7705  0.3139  ?       ?       13.155  1.1931 ?       ?      ?              ?         
1 1 1 9   -28 3  o 28.507  1.3493 8.3655  0.7693  8.3655  0.7693  ?       ?       28.507  1.3493 ?       ?      ?              ?         
1 1 1 9   -28 5  o 7.8103  1.0202 0.5782  0.1504  0.9609  0.2584  0.3820  0.1850  9.6643  1.3368 5.9564  1.5415 3.707948       2.040339  
1 1 1 9   -28 6  o 10.133  1.0588 0.0000  0.0000  ?       ?       1.0455  0.2146  ?       ?      10.133  1.0588 ?              ?         
1 1 1 9   -28 8  o 5.0968  2.0195 0.1742  0.3054  0.1742  0.3054  ?       ?       5.0968  2.0195 ?       ?      ?              ?         
1 1 1 9   -28 9  o 6.3603  1.9904 -0.3043 0.3199  -0.4497 0.3391  0.8754  0.9657  3.4994  1.6796 9.2212  3.6092 -5.721822      3.980849  
1 1 1 9   -28 10 o 17.295  1.9867 3.9212  0.5427  4.5035  0.6390  2.4147  1.0278  20.809  1.5353 13.781  3.6647 7.027792       3.973322  
1 1 1 9   -28 11 o 14.630  1.8789 3.5596  0.3712  4.0062  0.4025  1.0238  0.9593  19.823  1.0154 9.4376  3.6180 10.38526       3.757750  
1 1 1 9   -28 12 o 3.9283  1.4446 -0.3916 0.1931  -0.3532 0.1975  -1.2247 0.9189  2.4750  1.2087 5.3815  2.6242 -2.906415      2.889193  
1 1 1 9   -28 13 o 2.8234  1.3228 -0.1708 0.1875  -0.1708 0.1875  ?       ?       2.8234  1.3228 ?       ?      ?              ?         
1 1 1 9   -28 14 o 6.3462  0.9511 0.4569  0.1230  0.2060  0.1790  0.6814  0.1694  4.5599  1.5920 8.1325  1.0413 -3.572659      1.902292  
1 1 1 9   -28 15 f 13.943  0.6935 1.9253  0.1889  1.6828  0.2378  2.3392  0.3107  12.817  0.9278 15.069  1.0310 -2.252006      1.386983  
1 1 1 9   -28 17 o 8.1484  1.1969 0.6952  0.1950  0.6952  0.1950  ?       ?       8.1484  1.1969 ?       ?      ?              ?         
1 1 1 9   -28 18 o 6.9429  0.9166 0.5504  0.1262  0.1746  0.1763  0.9451  0.1807  4.3068  1.5721 9.5790  0.9430 -5.272208      1.833214  
1 1 1 9   -28 19 o 4.8819  1.4817 0.0000  0.0000  ?       ?       0.2621  0.1573  ?       ?      4.8819  1.4817 ?              ?         
1 1 1 9   -28 20 o 1.8782  0.9395 0.0000  0.0000  ?       ?       -0.4202 0.1522  ?       ?      1.8782  0.9395 ?              ?         
1 1 1 9   -28 22 o 2.7970  1.2900 0.0000  0.0000  ?       ?       -0.1073 0.1686  ?       ?      2.7970  1.2900 ?              ?         
1 1 1 9   -27 0  o 14.676  0.7835 2.1706  0.2284  2.3377  0.3484  2.0447  0.3024  15.159  1.1490 14.194  1.0654 0.9650335      1.566957  
1 1 1 9   -27 1  f 4.0492  1.6035 0.0000  0.0000  ?       ?       0.0982  0.1925  ?       ?      4.0492  1.6035 ?              ?         
1 1 1 9   -27 2  o 24.426  1.6845 6.1703  0.8229  6.1703  0.8229  ?       ?       24.426  1.6845 ?       ?      ?              ?         
1 1 1 9   -27 3  o 5.6245  1.8884 -0.2227 0.3413  -0.1756 0.3593  -0.6574 1.0908  4.2856  1.9436 6.9633  3.2383 -2.677657      3.776820  
1 1 1 9   -27 4  o 10.865  2.1314 0.8380  0.2764  0.7475  0.2856  2.1767  1.0988  8.3475  1.7652 13.383  3.8802 -5.035034      4.262856  
1 1 1 9   -27 5  o 26.411  0.9538 7.1343  0.5020  7.8684  0.7133  6.4141  0.7065  27.784  1.2837 25.037  1.4110 2.747786       1.907545  
1 1 1 9   -27 7  o 18.934  0.7452 3.5653  0.2795  4.2449  0.4306  3.0703  0.3674  20.464  1.0520 17.404  1.0556 3.060892       1.490354  
1 1 1 9   -27 8  o 10.214  0.7500 1.0464  0.1485  1.1060  0.2447  1.0116  0.1869  10.425  1.1736 10.002  0.9341 0.4229202      1.499956  
1 1 1 9   -27 9  f 26.720  1.2212 7.2847  0.6526  7.2847  0.6526  ?       ?       26.720  1.2212 ?       ?      ?              ?         
1 1 1 9   -27 10 o 23.310  1.0978 5.5294  0.5118  5.5294  0.5118  ?       ?       23.310  1.0978 ?       ?      ?              ?         
1 1 1 9   -27 11 o 17.378  0.9673 3.0642  0.3362  3.0642  0.3362  ?       ?       17.378  0.9673 ?       ?      ?              ?         
1 1 1 9   -27 12 o 2.5417  1.2231 -0.2646 0.1827  -0.2646 0.1827  ?       ?       2.5417  1.2231 ?       ?      ?              ?         
1 1 1 9   -27 13 o 11.570  0.6601 1.3520  0.1524  1.4544  0.2244  1.2642  0.2077  11.974  0.9370 11.165  0.9300 0.8092289      1.320167  
1 1 1 9   -27 14 o 3.7077  1.0631 0.0699  0.1172  0.0668  0.2038  0.0714  0.1433  3.9381  1.6162 3.4772  1.3815 0.4609547      2.126119  
1 1 1 9   -27 15 o 3.0577  0.9600 -0.0315 0.1093  -0.0776 0.2013  -0.0122 0.1302  3.2705  1.4704 2.8449  1.2346 0.4256883      1.919997  
1 1 1 9   -27 16 o 12.568  0.7298 1.6291  0.1828  1.5208  0.2629  1.7306  0.2545  12.145  1.0822 12.991  0.9794 -0.8460064     1.459559  
1 1 1 9   -27 17 f 6.8424  0.9099 0.5399  0.1352  0.0482  0.1923  1.0214  0.1902  3.7081  1.5499 9.9767  0.9534 -6.268572      1.819711  
1 1 1 9   -27 18 o 5.5390  0.8194 0.3484  0.1198  -0.1564 0.1884  0.6907  0.1551  2.8698  1.3389 8.2082  0.9450 -5.338403      1.638839  
1 1 1 9   -27 19 o 8.7459  0.7508 0.7825  0.1275  1.0721  0.1924  0.5554  0.1704  10.204  0.9427 7.2881  1.1689 2.915516       1.501651  
1 1 1 9   -27 20 o 3.6672  1.4144 0.0000  0.0000  ?       ?       0.1048  0.1472  ?       ?      3.6672  1.4144 ?              ?         
1 1 1 9   -27 21 o 4.2803  1.0387 0.1884  0.1086  0.1407  0.1642  0.2254  0.1448  4.0009  1.5076 4.5597  1.4291 -0.5587831     2.077339  
1 1 1 9   -27 22 o 9.9879  0.7340 1.0434  0.1465  1.0833  0.2068  1.0031  0.2076  10.189  1.0148 9.7864  1.0607 0.4028473      1.467935  
1 1 1 9   -27 23 o 6.8362  0.9875 0.5519  0.1421  0.9130  0.1975  0.1637  0.2047  9.3421  1.0568 4.3303  1.6685 5.011768       1.975027  
1 1 1 9   -26 0  o 7.4340  1.4922 0.0000  0.0000  ?       ?       0.5834  0.2140  ?       ?      7.4340  1.4922 ?              ?         
1 1 1 9   -26 1  o 25.764  1.2445 6.7318  0.6412  6.7318  0.6412  ?       ?       25.764  1.2445 ?       ?      ?              ?         
1 1 1 9   -26 2  o 25.077  1.2298 6.3718  0.6168  6.3718  0.6168  ?       ?       25.077  1.2298 ?       ?      ?              ?         
1 1 1 9   -26 3  f 5.3391  1.0938 0.3029  0.1528  -0.1454 0.2746  0.5038  0.1838  3.7519  1.7005 6.9262  1.3761 -3.174266      2.187514  
1 1 1 9   -26 4  o 27.699  1.2784 7.7780  0.7082  7.7780  0.7082  ?       ?       27.699  1.2784 ?       ?      ?              ?         
1 1 1 9   -26 5  o 18.957  1.0721 3.6289  0.4065  3.6289  0.4065  ?       ?       18.957  1.0721 ?       ?      ?              ?         
1 1 1 9   -26 6  o 21.096  1.0048 4.3483  0.4069  5.1739  0.7016  3.9299  0.4995  22.508  1.5585 19.685  1.2687 2.822271       2.009620  
1 1 1 9   -26 7  o 12.854  0.9223 1.7336  0.2232  1.4974  0.3710  1.8677  0.2795  12.107  1.5321 13.600  1.0274 -1.493835      1.844671  
1 1 1 9   -26 8  o 25.816  1.1532 6.8347  0.5953  6.6536  0.8391  7.0182  0.8447  25.465  1.6475 26.167  1.6141 -0.7018681     2.306399  
1 1 1 9   -26 9  o 20.452  1.0212 4.2256  0.4177  4.2256  0.4177  ?       ?       20.452  1.0212 ?       ?      ?              ?         
1 1 1 9   -26 10 o 7.6689  1.3847 0.6172  0.2046  0.6172  0.2046  ?       ?       7.6689  1.3847 ?       ?      ?              ?         
1 1 1 9   -26 11 o 18.194  0.9441 3.3436  0.3435  3.3436  0.3435  ?       ?       18.194  0.9441 ?       ?      ?              ?         
1 1 1 9   -26 12 o 6.8706  0.8980 0.4943  0.1163  0.4751  0.1902  0.5058  0.1469  6.6774  1.4640 7.0639  1.0401 -0.3864174     1.795902  
1 1 1 9   -26 13 o 13.354  0.9620 0.0000  0.0000  ?       ?       1.8067  0.2569  ?       ?      13.354  0.9620 ?              ?         
1 1 1 9   -26 14 o 19.544  0.9859 3.8785  0.3854  3.8785  0.3854  ?       ?       19.544  0.9859 ?       ?      ?              ?         
1 1 1 9   -26 15 o 7.7568  0.9381 0.0000  0.0000  ?       ?       0.6103  0.1455  ?       ?      7.7568  0.9381 ?              ?         
1 1 1 9   -26 16 o 5.3690  0.9489 0.2747  0.1002  0.4546  0.1725  0.1832  0.1230  6.5190  1.3669 4.2190  1.3164 2.300034       1.897711  
1 1 1 9   -26 17 o 5.6648  0.9647 0.3500  0.1077  0.3278  0.1624  0.3675  0.1439  5.4867  1.4554 5.8430  1.2666 -0.3562937     1.929424  
1 1 1 9   -26 18 o 9.5715  0.6628 0.9349  0.1266  0.9933  0.1866  0.8851  0.1723  9.8449  0.9478 9.2982  0.9267 0.5466948      1.325523  
1 1 1 9   -26 19 o 6.7027  1.2135 0.4800  0.1567  0.4800  0.1567  ?       ?       6.7027  1.2135 ?       ?      ?              ?         
1 1 1 9   -26 20 o 12.915  1.6651 1.5877  0.2064  1.5315  0.2126  2.5123  0.8616  12.230  0.8692 13.599  3.2148 -1.369567      3.330194  
1 1 1 9   -26 21 o 8.5409  0.7435 0.7390  0.1239  1.0044  0.1901  0.5427  0.1634  9.8691  0.9630 7.2127  1.1330 2.656375       1.487010  
1 1 1 9   -26 22 o 10.468  0.6807 1.1345  0.1422  1.1439  0.1951  1.1239  0.2076  10.527  0.9269 10.409  0.9971 0.1182499      1.361335  
1 1 1 9   -26 23 o 12.771  0.9654 1.6923  0.2466  1.6923  0.2466  ?       ?       12.771  0.9654 ?       ?      ?              ?         
1 1 1 9   -25 0  o 21.367  1.1346 4.6093  0.4848  4.6093  0.4848  ?       ?       21.367  1.1346 ?       ?      ?              ?         
1 1 1 9   -25 1  o 32.771  1.4810 10.882  0.9612  9.7298  1.2570  12.505  1.4917  30.741  2.0444 34.801  2.1432 -4.060141      2.961962  
1 1 1 9   -25 2  o 15.394  1.0564 2.3764  0.2915  2.4736  0.5568  2.3397  0.3421  15.558  1.7896 15.230  1.1230 0.3274260      2.112788  
1 1 1 9   -25 3  o 15.312  1.0481 2.5031  0.2873  2.0872  0.5172  2.6887  0.3455  14.289  1.8099 16.335  1.0574 -2.046141      2.096113  
1 1 1 9   -25 4  o 16.653  0.7546 2.7315  0.2484  3.3350  0.3854  2.3022  0.3250  18.193  1.0591 15.114  1.0752 3.079236       1.509213  
1 1 1 9   -25 5  o 30.028  1.0312 9.1809  0.6163  9.5679  0.8429  8.7362  0.9035  30.736  1.3712 29.321  1.5407 1.414881       2.062485  
1 1 1 9   -25 6  o 23.028  1.1078 5.3484  0.5102  5.3484  0.5102  ?       ?       23.028  1.1078 ?       ?      ?              ?         
1 1 1 9   -25 7  o 25.249  0.8787 6.4630  0.4419  6.6459  0.6035  6.2515  0.6488  25.650  1.1764 24.848  1.3056 0.8017483      1.757386  
1 1 1 9   -25 8  o 8.6926  0.8305 0.6765  0.1359  1.0895  0.2463  0.4958  0.1629  10.381  1.1861 7.0043  1.1628 3.376681       1.660994  
1 1 1 9   -25 9  o 7.7634  1.3850 0.6299  0.2073  0.6299  0.2073  ?       ?       7.7634  1.3850 ?       ?      ?              ?         
1 1 1 9   -25 10 o 17.981  0.9770 3.2575  0.3513  3.2575  0.3513  ?       ?       17.981  0.9770 ?       ?      ?              ?         
1 1 1 9   -25 11 o 6.0597  1.2512 0.0000  0.0000  ?       ?       0.3856  0.1465  ?       ?      6.0597  1.2512 ?              ?         
1 1 1 9   -25 12 o 11.637  0.9205 1.3653  0.2142  1.3653  0.2142  ?       ?       11.637  0.9205 ?       ?      ?              ?         
1 1 1 9   -25 13 o 24.804  0.8676 6.0348  0.4147  5.5108  0.5123  7.0302  0.7061  23.333  1.0978 26.275  1.3437 -2.941910      1.735115  
1 1 1 9   -25 14 o 19.379  0.7249 3.7966  0.2776  3.7649  0.3650  3.8402  0.4277  19.301  0.9455 19.457  1.0992 -0.1561737     1.449880  
1 1 1 9   -25 15 o 18.097  0.7135 3.3334  0.2566  3.7614  0.3634  2.9074  0.3625  19.277  0.9425 16.918  1.0715 2.358734       1.427023  
1 1 1 9   -25 16 o 6.6782  0.7108 0.2634  0.0993  1.2086  0.1963  -0.0618 0.1151  10.924  0.8984 2.4323  1.1018 8.491787       1.421602  
1 1 1 9   -25 17 o 7.0024  1.1195 0.5003  0.1568  0.5003  0.1568  ?       ?       7.0024  1.1195 ?       ?      ?              ?         
1 1 1 9   -25 18 o 8.8434  0.9155 0.0000  0.0000  ?       ?       0.7951  0.1619  ?       ?      8.8434  0.9155 ?              ?         
1 1 1 9   -25 19 o 20.082  1.0016 4.1368  0.4023  4.1368  0.4023  ?       ?       20.082  1.0016 ?       ?      ?              ?         
1 1 1 9   -25 20 o 5.0743  2.4727 0.0000  0.0000  ?       ?       -1.0125 0.8108  ?       ?      5.0743  2.4727 ?              ?         
1 1 1 9   -25 21 o 4.7820  1.4596 0.0000  0.0000  ?       ?       0.2463  0.1524  ?       ?      4.7820  1.4596 ?              ?         
1 1 1 9   -25 23 o 10.431  1.6533 1.1989  0.3449  1.1989  0.3449  ?       ?       10.431  1.6533 ?       ?      ?              ?         
1 1 1 9   -25 24 o 5.8219  1.1901 0.3266  0.2024  -0.2708 0.3144  0.7496  0.2645  3.5539  1.6762 8.0899  1.6899 -4.535946      2.380230  
1 1 1 9   -25 25 o 12.690  1.5624 1.7741  0.3965  1.7741  0.3965  ?       ?       12.690  1.5624 ?       ?      ?              ?         
1 1 1 9   -25 26 o 9.8374  2.0363 1.2014  0.3408  1.0520  0.3708  2.0137  0.8649  9.1606  2.0721 10.514  3.5060 -1.353622      4.072595  
1 1 1 9   -24 0  o 20.925  1.1126 4.4110  0.4656  4.4110  0.4656  ?       ?       20.925  1.1126 ?       ?      ?              ?         
1 1 1 9   -24 1  o 8.0235  1.1322 0.7467  0.1755  0.3300  0.2711  1.0471  0.2302  5.8508  1.9630 10.196  1.1288 -4.345469      2.264376  
1 1 1 9   -24 2  o 40.032  1.2725 16.207  1.0156  17.704  1.5085  14.965  1.3737  41.710  1.8083 38.354  1.7908 3.355576       2.544939  
1 1 1 9   -24 3  o 22.944  0.8576 5.3023  0.3928  5.7513  0.5631  4.8767  0.5482  23.894  1.1783 21.993  1.2463 1.901335       1.715127  
1 1 1 9   -24 4  o 37.660  1.2024 14.407  0.9053  14.758  1.2724  14.047  1.2882  38.136  1.6682 37.185  1.7322 0.9512978      2.404887  
1 1 1 9   -24 5  o 26.049  1.2121 6.8397  0.6315  6.8397  0.6315  ?       ?       26.049  1.2121 ?       ?      ?              ?         
1 1 1 9   -24 7  o 45.270  1.9487 20.967  1.7644  20.967  1.7644  ?       ?       45.270  1.9487 ?       ?      ?              ?         
1 1 1 9   -24 8  o 17.362  0.7192 2.9800  0.2461  2.7347  0.3174  3.3498  0.3898  16.488  0.9626 18.236  1.0687 -1.747719      1.438312  
1 1 1 9   -24 9  o 18.252  0.7179 3.3575  0.2615  3.6396  0.3712  3.0798  0.3684  19.018  0.9758 17.486  1.0533 1.532553       1.435837  
1 1 1 9   -24 10 o 16.945  0.9419 2.8882  0.3192  2.8882  0.3192  ?       ?       16.945  0.9419 ?       ?      ?              ?         
1 1 1 9   -24 11 o 3.6980  1.0308 0.0811  0.1113  0.0173  0.1875  0.1157  0.1383  3.6131  1.5215 3.7829  1.3912 -0.1698701     2.061647  
1 1 1 9   -24 12 o 8.7300  0.9101 0.0000  0.0000  ?       ?       0.7672  0.1589  ?       ?      8.7300  0.9101 ?              ?         
1 1 1 9   -24 13 o 38.346  1.4917 15.228  1.0980  15.224  1.8249  15.230  1.3747  38.155  2.3915 38.538  1.7835 -0.3834877     2.983337  
1 1 1 9   -24 14 o 11.527  1.4348 1.3546  0.3308  1.3546  0.3308  ?       ?       11.527  1.4348 ?       ?      ?              ?         
1 1 1 9   -24 15 o 19.924  1.6058 4.5604  0.5707  5.3958  0.7140  3.0827  0.9496  22.951  1.5555 16.898  2.8098 6.052570       3.211617  
1 1 1 9   -24 16 o 6.7113  1.9117 0.2984  0.2693  0.2975  0.2838  0.3057  0.8520  5.6434  2.0011 7.7792  3.2579 -2.135730      3.823401  
1 1 1 9   -24 17 o 12.870  1.6866 1.7328  0.2143  1.7190  0.2217  1.9274  0.8334  13.043  0.8500 12.697  3.2643 0.3455677      3.373175  
1 1 1 9   -24 18 o 17.426  2.6598 0.0000  0.0000  ?       ?       3.3845  0.9270  ?       ?      17.426  2.6598 ?              ?         
1 1 1 9   -24 19 o 6.2794  2.8915 0.0000  0.0000  ?       ?       -0.3586 0.8423  ?       ?      6.2794  2.8915 ?              ?         
1 1 1 9   -24 20 f 11.622  0.9611 0.0000  0.0000  ?       ?       1.3820  0.2234  ?       ?      11.622  0.9611 ?              ?         
1 1 1 9   -24 23 f 4.5977  1.1190 0.2032  0.1321  0.3184  0.1849  0.0832  0.1888  5.3581  1.6027 3.8373  1.5620 1.520815       2.237953  
1 1 1 9   -24 24 o 7.5657  1.4053 0.6302  0.2047  0.6302  0.2047  ?       ?       7.5657  1.4053 ?       ?      ?              ?         
1 1 1 9   -24 25 o 2.6771  0.9331 -0.4758 0.1704  -0.5813 0.2231  -0.3280 0.2641  2.2947  1.1473 3.0595  1.4718 -0.7648497     1.866151  
1 1 1 9   -24 26 o 8.9414  1.8557 0.0000  0.0000  ?       ?       0.9374  0.3207  ?       ?      8.9414  1.8557 ?              ?         
1 1 1 9   -24 27 o 7.5419  2.3467 0.0000  0.0000  ?       ?       0.7639  0.3913  ?       ?      7.5419  2.3467 ?              ?         
1 1 1 9   -23 0  o 34.879  1.6504 0.0000  0.0000  ?       ?       12.314  1.1513  ?       ?      34.879  1.6504 ?              ?         
1 1 1 9   -23 1  o 35.392  1.5598 12.657  1.1041  12.657  1.1041  ?       ?       35.392  1.5598 ?       ?      ?              ?         
1 1 1 9   -23 2  o 26.292  0.9362 6.9754  0.4898  7.0939  0.6632  6.8333  0.7263  26.548  1.2491 26.035  1.3948 0.5128345      1.872376  
1 1 1 9   -23 3  o 15.460  0.7610 2.3340  0.2320  2.9030  0.3648  1.9477  0.3006  16.998  1.0730 13.923  1.0794 3.075308       1.521966  
1 1 1 9   -23 4  o 20.159  1.0794 4.0836  0.4352  4.0836  0.4352  ?       ?       20.159  1.0794 ?       ?      ?              ?         
1 1 1 9   -23 5  o 40.995  1.7632 17.027  1.4456  17.027  1.4456  ?       ?       40.995  1.7632 ?       ?      ?              ?         
1 1 1 9   -23 6  o 22.182  1.0967 4.9463  0.4865  4.9463  0.4865  ?       ?       22.182  1.0967 ?       ?      ?              ?         
1 1 1 9   -23 7  o 32.533  1.6116 10.826  1.0242  10.779  1.3143  10.900  1.6345  32.524  2.0204 32.542  2.5114 -0.1769638E-01 3.223249  
1 1 1 9   -23 8  o 19.296  1.9420 4.5035  0.5883  5.1602  0.6931  2.8116  1.1126  22.589  1.5342 16.002  3.5682 6.586855       3.884048  
1 1 1 9   -23 9  o 11.589  3.6974 0.0000  0.0000  ?       ?       1.4256  0.9649  ?       ?      11.589  3.6974 ?              ?         
1 1 1 9   -23 10 o 14.345  1.9115 3.1573  0.3394  3.4622  0.3621  0.9480  0.9746  18.560  0.9754 10.129  3.6964 8.430910       3.822972  
1 1 1 9   -23 11 o 22.643  1.0533 5.1626  0.4770  5.1626  0.4770  ?       ?       22.643  1.0533 ?       ?      ?              ?         
1 1 1 9   -23 12 o 3.3127  1.3211 0.0000  0.0000  ?       ?       0.0568  0.1315  ?       ?      3.3127  1.3211 ?              ?         
1 1 1 9   -23 13 o 11.707  0.6228 1.3733  0.1456  1.2889  0.1994  1.4697  0.2131  11.323  0.8803 12.091  0.8811 -0.7679882     1.245522  
1 1 1 9   -23 14 o 12.960  0.8602 1.6895  0.2230  1.6895  0.2230  ?       ?       12.960  0.8602 ?       ?      ?              ?         
1 1 1 9   -23 15 o 24.967  1.1135 6.2964  0.5560  6.2964  0.5560  ?       ?       24.967  1.1135 ?       ?      ?              ?         
1 1 1 9   -23 16 o 8.5921  0.7986 0.0000  0.0000  ?       ?       0.7428  0.1372  ?       ?      8.5921  0.7986 ?              ?         
1 1 1 9   -23 17 o 8.9159  0.9138 0.8022  0.1629  0.8022  0.1629  ?       ?       8.9159  0.9138 ?       ?      ?              ?         
1 1 1 9   -23 18 o 5.6333  1.1624 0.1635  0.1029  0.6721  0.3084  0.0999  0.1091  7.8446  1.9676 3.4221  1.2382 4.422521       2.324772  
1 1 1 9   -23 19 o 6.2815  1.1300 0.4144  0.1368  0.4144  0.1368  ?       ?       6.2815  1.1300 ?       ?      ?              ?         
1 1 1 9   -23 20 o 3.6196  1.3677 0.0000  0.0000  ?       ?       0.1008  0.1355  ?       ?      3.6196  1.3677 ?              ?         
1 1 1 9   -23 21 o 4.8749  0.8559 0.2406  0.1108  -0.0873 0.1714  0.4759  0.1452  2.9467  1.3383 6.8032  1.0673 -3.856512      1.711790  
1 1 1 9   -23 22 f 11.942  0.7625 1.4140  0.1779  1.7814  0.2924  1.1981  0.2241  13.108  1.1153 10.775  1.0400 2.333330       1.524945  
1 1 1 9   -23 23 f 4.8810  1.1237 0.1838  0.1517  0.4654  0.2174  -0.0835 0.2119  6.4398  1.6733 3.3223  1.5003 3.117488       2.247366  
1 1 1 9   -23 24 o 9.1191  1.1164 0.8209  0.1906  1.6733  0.3202  0.3534  0.2371  12.598  1.2709 5.6402  1.8358 6.957669       2.232806  
1 1 1 9   -23 25 o 8.7304  1.2421 0.8067  0.2169  0.8067  0.2169  ?       ?       8.7304  1.2421 ?       ?      ?              ?         
1 1 1 9   -23 26 o 2.4572  1.2221 -0.5313 0.2349  -0.5313 0.2349  ?       ?       2.4572  1.2221 ?       ?      ?              ?         
1 1 1 9   -23 27 o 5.7257  1.4098 0.3918  0.2038  0.4784  0.2608  0.2559  0.3265  6.2721  1.9087 5.1792  2.0754 1.092945       2.819695  
1 1 1 9   -23 28 o 6.2132  2.2900 0.0000  0.0000  ?       ?       0.4911  0.3749  ?       ?      6.2132  2.2900 ?              ?         
1 1 1 9   -22 0  o 38.936  1.6936 15.296  1.3188  15.296  1.3188  ?       ?       38.936  1.6936 ?       ?      ?              ?         
1 1 1 9   -22 1  o 49.328  1.5133 24.659  1.4926  25.301  2.1359  24.046  2.0866  49.956  2.1378 48.699  2.1424 1.256363       3.026502  
1 1 1 9   -22 2  o 71.224  2.7285 51.827  3.5630  55.926  6.5874  50.132  4.2361  72.593  4.5372 69.855  3.0321 2.737877       5.457095  
1 1 1 9   -22 3  o 56.542  2.5082 33.127  2.8348  34.522  4.0831  31.828  3.9387  57.695  3.5385 55.388  3.5556 2.307007       5.016315  
1 1 1 9   -22 4  o 12.868  1.8428 2.7807  0.3603  3.1493  0.3818  -0.2151 1.0884  17.716  1.0775 8.0205  3.5246 9.695084       3.685593  
1 1 1 9   -22 5  o 8.8728  1.1884 0.0000  0.0000  ?       ?       0.7906  0.2109  ?       ?      8.8728  1.1884 ?              ?         
1 1 1 9   -22 6  o 17.591  0.7245 3.0789  0.2538  3.4229  0.3802  2.8023  0.3410  18.470  1.0292 16.713  1.0201 1.757551       1.449098  
1 1 1 9   -22 7  o 37.014  1.1709 13.718  0.8633  15.107  1.2935  12.602  1.1592  38.687  1.6718 35.340  1.6400 3.346695       2.341892  
1 1 1 9   -22 8  o 14.441  0.9811 2.0927  0.2834  2.0927  0.2834  ?       ?       14.441  0.9811 ?       ?      ?              ?         
1 1 1 9   -22 9  o 19.722  0.7373 3.8839  0.2895  4.4436  0.4260  3.4035  0.3947  21.038  1.0125 18.407  1.0721 2.630436       1.474669  
1 1 1 9   -22 10 o 30.530  1.3315 9.3926  0.8130  9.3926  0.8130  ?       ?       30.530  1.3315 ?       ?      ?              ?         
1 1 1 9   -22 11 o 8.1495  0.8092 0.7016  0.1234  0.5566  0.1887  0.8101  0.1632  7.3160  1.3393 8.9830  0.9086 -1.666946      1.618445  
1 1 1 9   -22 12 o 20.242  0.9653 4.1164  0.3908  4.1164  0.3908  ?       ?       20.242  0.9653 ?       ?      ?              ?         
1 1 1 9   -22 13 o 4.0250  0.9319 0.1257  0.1133  -0.2890 0.2142  0.2869  0.1335  2.8233  1.3502 5.2268  1.2847 -2.403419      1.863741  
1 1 1 9   -22 14 o 13.186  0.6971 1.7570  0.1829  1.5732  0.2606  1.9355  0.2569  12.498  1.0425 13.873  0.9258 -1.374842      1.394271  
1 1 1 9   -22 15 o 3.7190  0.9340 0.1208  0.0929  -0.0627 0.1818  0.1856  0.1080  3.2030  1.4206 4.2350  1.2130 -1.031941      1.868033  
1 1 1 9   -22 16 o 18.093  0.8051 3.2778  0.2878  3.4918  0.4487  3.1281  0.3752  18.579  1.2074 17.607  1.0654 0.9716911      1.610268  
1 1 1 9   -22 17 o 3.6489  1.2029 0.0000  0.0000  ?       ?       0.1290  0.1018  ?       ?      3.6489  1.2029 ?              ?         
1 1 1 9   -22 18 o 12.370  0.7904 1.5400  0.1955  1.5400  0.1955  ?       ?       12.370  0.7904 ?       ?      ?              ?         
1 1 1 9   -22 19 o 2.0052  0.9592 0.0000  0.0000  ?       ?       -0.1462 0.1082  ?       ?      2.0052  0.9592 ?              ?         
1 1 1 9   -22 20 o 5.6427  1.1408 0.0000  0.0000  ?       ?       0.3361  0.1242  ?       ?      5.6427  1.1408 ?              ?         
1 1 1 9   -22 21 o 6.3968  1.1581 0.0000  0.0000  ?       ?       0.4308  0.1427  ?       ?      6.3968  1.1581 ?              ?         
1 1 1 9   -22 23 o 4.3073  1.5737 0.1707  0.1767  0.1707  0.1767  ?       ?       4.3073  1.5737 ?       ?      ?              ?         
1 1 1 9   -22 24 o 3.2642  1.4750 -0.0813 0.2051  -0.0813 0.2051  ?       ?       3.2642  1.4750 ?       ?      ?              ?         
1 1 1 9   -22 26 o 9.5142  1.8358 0.0000  0.0000  ?       ?       1.0446  0.3369  ?       ?      9.5142  1.8358 ?              ?         
1 1 1 9   -22 27 o 4.2238  1.1600 -0.0453 0.1984  0.3753  0.2407  -0.9385 0.3507  5.6643  1.8495 2.7833  1.4005 2.881039       2.319908  
1 1 1 9   -22 28 o 3.2263  1.5891 0.0000  0.0000  ?       ?       -0.6016 0.3615  ?       ?      3.2263  1.5891 ?              ?         
1 1 1 9   -21 0  o 22.267  2.8624 0.0000  0.0000  ?       ?       5.0513  1.2747  ?       ?      22.267  2.8624 ?              ?         
1 1 1 9   -21 1  o 71.288  3.1415 51.920  4.4790  51.920  4.4790  ?       ?       71.288  3.1415 ?       ?      ?              ?         
1 1 1 9   -21 2  o 99.174  3.0424 101.443 5.9981  109.543 9.1058  95.236  7.9719  102.519 4.4411 95.829  4.1595 6.690269       6.084746  
1 1 1 9   -21 5  o 35.709  2.1475 0.0000  0.0000  ?       ?       12.884  1.5337  ?       ?      35.709  2.1475 ?              ?         
1 1 1 9   -21 6  o 2.5186  1.2099 0.0000  0.0000  ?       ?       -0.2604 0.1769  ?       ?      2.5186  1.2099 ?              ?         
1 1 1 9   -21 7  o 11.663  0.9658 1.2241  0.1895  1.6410  0.4211  1.1182  0.2123  12.765  1.6495 10.561  1.0050 2.204684       1.931562  
1 1 1 9   -21 8  o 13.319  0.9693 1.8895  0.2402  1.4466  0.3927  2.1541  0.3036  11.983  1.6388 14.655  1.0358 -2.672262      1.938657  
1 1 1 9   -21 9  o 15.664  0.8523 2.2835  0.2442  2.9165  0.4704  2.0500  0.2857  17.030  1.3812 14.297  0.9991 2.733107       1.704670  
1 1 1 9   -21 10 o 44.811  1.9056 20.317  1.7078  20.317  1.7078  ?       ?       44.811  1.9056 ?       ?      ?              ?         
1 1 1 9   -21 11 o 16.016  0.6589 2.5399  0.2085  2.3718  0.2713  2.7828  0.3261  15.379  0.8821 16.652  0.9790 -1.273898      1.317738  
1 1 1 9   -21 12 o 26.746  1.1837 7.1955  0.6332  7.1955  0.6332  ?       ?       26.746  1.1837 ?       ?      ?              ?         
1 1 1 9   -21 14 o 24.364  1.0828 5.9720  0.5276  5.9720  0.5276  ?       ?       24.364  1.0828 ?       ?      ?              ?         
1 1 1 9   -21 15 o 3.1600  1.3042 0.0296  0.1334  0.0296  0.1334  ?       ?       3.1600  1.3042 ?       ?      ?              ?         
1 1 1 9   -21 16 o 19.864  0.7241 3.9927  0.2862  4.3797  0.4000  3.5871  0.4095  20.863  0.9587 18.865  1.0853 1.998129       1.448107  
1 1 1 9   -21 17 o 20.602  0.7228 4.2454  0.2929  4.0969  0.3785  4.4673  0.4626  20.170  0.9383 21.034  1.0997 -0.8643913     1.445561  
1 1 1 9   -21 18 o 18.990  0.6967 3.5183  0.2535  3.2494  0.3113  4.0480  0.4368  17.966  0.8662 20.014  1.0914 -2.047707      1.393346  
1 1 1 9   -21 19 o 9.0063  0.8366 0.8169  0.1507  0.8169  0.1507  ?       ?       9.0063  0.8366 ?       ?      ?              ?         
1 1 1 9   -21 20 o 13.532  0.7792 1.8458  0.2109  1.8458  0.2109  ?       ?       13.532  0.7792 ?       ?      ?              ?         
1 1 1 9   -21 21 o 10.807  0.9335 0.0000  0.0000  ?       ?       1.1844  0.2018  ?       ?      10.807  0.9335 ?              ?         
1 1 1 9   -21 22 o 3.5363  1.4137 0.0700  0.1510  0.0700  0.1510  ?       ?       3.5363  1.4137 ?       ?      ?              ?         
1 1 1 9   -21 23 o 5.3017  1.0233 0.2999  0.1348  0.5253  0.1786  0.0015  0.2055  6.9896  1.3256 3.6138  1.5593 3.375785       2.046558  
1 1 1 9   -21 24 o 5.8592  1.5881 0.3792  0.1907  0.3792  0.1907  ?       ?       5.8592  1.5881 ?       ?      ?              ?         
1 1 1 9   -21 25 o 5.2137  1.9468 0.0000  0.0000  ?       ?       0.2645  0.2726  ?       ?      5.2137  1.9468 ?              ?         
1 1 1 9   -21 26 o 9.0294  1.1778 0.8021  0.2302  0.1040  0.2917  1.9564  0.3750  4.5405  1.9041 13.518  1.3870 -8.977962      2.355673  
1 1 1 9   -21 27 o 7.6925  1.4429 0.9051  0.2957  1.1787  0.3172  -0.9076 0.8165  10.378  1.5283 5.0068  2.4479 5.371482       2.885843  
1 1 1 9   -21 28 o 5.2628  1.7378 -0.4509 0.2426  -0.5894 0.2543  0.9464  0.8076  2.5352  1.2623 7.9903  3.2384 -5.455093      3.475698  
1 1 1 9   -20 0  o 57.609  1.7439 33.504  2.0089  34.088  2.8741  32.946  2.8090  58.097  2.4735 57.120  2.4588 0.9776382      3.487735  
1 1 1 9   -20 1  o 77.398  3.2806 60.904  5.0782  60.904  5.0782  ?       ?       77.398  3.2806 ?       ?      ?              ?         
1 1 1 9   -20 2  o 38.065  1.2240 14.534  0.9299  14.239  1.2697  14.875  1.3658  37.653  1.6860 38.476  1.7749 -0.8226738     2.448060  
1 1 1 9   -20 3  o 41.946  1.8003 17.748  1.5094  17.136  2.0928  18.411  2.1791  41.194  2.5402 42.697  2.5519 -1.502781      3.600615  
1 1 1 9   -20 4  o 29.250  1.3053 7.9900  0.7151  10.375  1.3183  6.9956  0.8512  32.105  2.0531 26.396  1.6123 5.709230       2.610513  
1 1 1 9   -20 5  o 2.4054  1.1834 0.0000  0.0000  ?       ?       -0.4071 0.1969  ?       ?      2.4054  1.1834 ?              ?         
1 1 1 9   -20 6  o 50.111  1.5229 25.220  1.5231  26.760  2.2444  23.906  2.0737  51.519  2.1783 48.703  2.1289 2.815689       3.045873  
1 1 1 9   -20 7  o 71.651  2.1589 52.032  3.0862  54.732  4.5618  49.754  4.1909  73.336  3.1102 69.966  2.9950 3.370224       4.317744  
1 1 1 9   -20 8  o 27.678  0.9242 7.7003  0.5107  8.0050  0.7105  7.3748  0.7344  28.249  1.2576 27.107  1.3546 1.141628       1.848419  
1 1 1 9   -20 9  o 9.5918  0.9384 0.0000  0.0000  ?       ?       0.9218  0.1800  ?       ?      9.5918  0.9384 ?              ?         
1 1 1 9   -20 10 o 19.789  0.9929 3.9259  0.3930  3.9259  0.3930  ?       ?       19.789  0.9929 ?       ?      ?              ?         
1 1 1 9   -20 11 o 42.544  1.8056 18.268  1.5363  18.268  1.5363  ?       ?       42.544  1.8056 ?       ?      ?              ?         
1 1 1 9   -20 12 f 33.012  1.4172 10.968  0.9357  10.968  0.9357  ?       ?       33.012  1.4172 ?       ?      ?              ?         
1 1 1 9   -20 13 o 50.140  1.5253 25.575  1.5293  26.131  2.1812  25.038  2.1449  50.678  2.1520 49.602  2.1621 1.075169       3.050541  
1 1 1 9   -20 14 o 28.341  0.9356 8.0905  0.5291  8.8524  0.7594  7.3714  0.7377  29.644  1.2808 27.038  1.3643 2.606300       1.871267  
1 1 1 9   -20 15 o 22.422  0.7590 4.9193  0.3294  4.5506  0.4103  5.5878  0.5525  21.284  0.9639 23.560  1.1726 -2.275806      1.517930  
1 1 1 9   -20 16 o 5.8294  0.7857 0.3737  0.0862  0.2457  0.1336  0.4649  0.1128  4.8547  1.3351 6.8040  0.8288 -1.949327      1.571416  
1 1 1 9   -20 17 o 12.340  0.7745 1.5288  0.1912  1.5288  0.1912  ?       ?       12.340  0.7745 ?       ?      ?              ?         
1 1 1 9   -20 18 o 29.784  1.2866 8.9887  0.7664  8.9887  0.7664  ?       ?       29.784  1.2866 ?       ?      ?              ?         
1 1 1 9   -20 21 o 5.9652  0.8603 0.3544  0.1019  0.1849  0.1333  0.5931  0.1582  4.2851  1.3750 7.6453  1.0344 -3.360193      1.720616  
1 1 1 9   -20 22 o 5.9403  1.8491 0.3740  0.2429  0.3740  0.2429  ?       ?       5.9403  1.8491 ?       ?      ?              ?         
1 1 1 9   -20 23 o 8.0610  1.4797 0.9216  0.2686  1.1416  0.2905  -0.3716 0.7043  10.482  1.3858 5.6400  2.6149 4.841978       2.959443  
1 1 1 9   -20 24 o 8.4220  1.6917 0.3644  0.1946  0.2405  0.2026  1.8274  0.6961  4.8781  1.6946 11.966  2.9285 -7.087869      3.383418  
1 1 1 9   -20 25 o 8.5736  1.3299 0.7717  0.2280  0.7717  0.2280  ?       ?       8.5736  1.3299 ?       ?      ?              ?         
1 1 1 9   -20 26 o 11.028  1.4917 0.0000  0.0000  ?       ?       1.3070  0.3290  ?       ?      11.028  1.4917 ?              ?         
1 1 1 9   -20 27 o 3.6273  1.7221 0.0000  0.0000  ?       ?       -0.3165 0.3379  ?       ?      3.6273  1.7221 ?              ?         
1 1 1 9   -20 28 o 3.8262  1.3105 -0.4635 0.2974  -0.5525 0.4980  -0.4142 0.3707  4.0597  1.9672 3.5927  1.7321 0.4670012      2.621061  
1 1 1 9   -19 0  o 49.332  2.1118 24.429  2.0714  25.801  3.1344  23.365  2.7600  50.537  3.1010 48.127  2.8674 2.410110       4.223561  
1 1 1 9   -19 1  o 53.656  1.6244 28.749  1.7353  31.006  2.6100  26.961  2.3231  55.524  2.3503 51.788  2.2428 3.735615       3.248743  
1 1 1 9   -19 2  o 37.156  1.4484 13.267  0.9925  15.410  1.8524  12.405  1.1755  39.142  2.3662 35.169  1.6711 3.972778       2.896840  
1 1 1 9   -19 3  o 18.719  0.7908 3.1477  0.2795  4.7693  0.5074  2.4410  0.3349  21.823  1.1624 15.614  1.0725 6.208913       1.581614  
1 1 1 9   -19 4  o 48.740  1.4823 23.854  1.4446  24.453  2.0708  23.286  2.0162  49.336  2.0986 48.144  2.0939 1.191963       2.964580  
1 1 1 9   -19 5  o 24.920  1.5398 0.0000  0.0000  ?       ?       6.2260  0.7674  ?       ?      24.920  1.5398 ?              ?         
1 1 1 9   -19 6  o 63.654  1.9118 40.793  2.4312  42.236  3.5397  39.505  3.3450  64.711  2.7350 62.596  2.6719 2.115524       3.823518  
1 1 1 9   -19 7  o 59.457  1.7871 35.502  2.1199  37.524  3.1347  33.798  2.8777  61.003  2.5693 57.911  2.4846 3.091614       3.574134  
1 1 1 9   -19 8  o 16.024  0.7300 2.4566  0.2278  2.0910  0.2851  3.1023  0.3788  14.450  0.9864 17.598  1.0763 -3.148262      1.459982  
1 1 1 9   -19 9  o 37.870  1.6155 14.405  1.2236  14.405  1.2236  ?       ?       37.870  1.6155 ?       ?      ?              ?         
1 1 1 9   -19 10 o 30.556  1.3447 9.3685  0.8218  9.3685  0.8218  ?       ?       30.556  1.3447 ?       ?      ?              ?         
1 1 1 9   -19 11 o 56.839  1.7106 32.680  1.9419  31.977  2.6666  33.473  2.8337  56.203  2.3723 57.475  2.4651 -1.271667      3.421200  
1 1 1 9   -19 12 o 34.382  1.0720 11.895  0.7362  11.936  1.0157  11.850  1.0685  34.450  1.4741 34.314  1.5569 0.1355286      2.144094  
1 1 1 9   -19 15 o 45.936  1.9497 21.443  1.7912  21.443  1.7912  ?       ?       45.936  1.9497 ?       ?      ?              ?         
1 1 1 9   -19 16 o 15.754  1.2406 2.5002  0.3909  2.5002  0.3909  ?       ?       15.754  1.2406 ?       ?      ?              ?         
1 1 1 9   -19 17 f 9.6009  1.3477 1.4927  0.3227  2.0718  0.3517  -1.5982 0.8124  14.328  1.2273 4.8740  2.3998 9.453835       2.695440  
1 1 1 9   -19 18 o 28.366  1.4296 8.3354  0.8009  8.8101  1.0722  7.7363  1.2045  29.357  1.8262 27.375  2.2000 1.981457       2.859214  
1 1 1 9   -19 19 o 6.2208  1.4174 0.4140  0.1197  0.4386  0.1214  -0.4468 0.7184  6.6004  0.9193 5.8411  2.6816 0.7593079      2.834762  
1 1 1 9   -19 21 o 17.671  0.8748 3.1499  0.3092  3.1499  0.3092  ?       ?       17.671  0.8748 ?       ?      ?              ?         
1 1 1 9   -19 22 o 7.7432  1.2475 0.0000  0.0000  ?       ?       0.6135  0.1932  ?       ?      7.7432  1.2475 ?              ?         
1 1 1 9   -19 23 o 5.4117  0.9017 -0.0091 0.1472  -0.4324 0.1828  0.7697  0.2480  2.1947  1.0896 8.6287  1.4371 -6.434042      1.803493  
1 1 1 9   -19 24 o 11.110  1.4248 0.0000  0.0000  ?       ?       1.2963  0.3166  ?       ?      11.110  1.4248 ?              ?         
1 1 1 9   -19 25 o 6.5327  1.4306 0.3713  0.2392  0.8859  0.3693  -0.0007 0.3140  8.7047  2.1349 4.3607  1.9048 4.344055       2.861155  
1 1 1 9   -19 26 o 6.0005  1.5627 0.3129  0.2406  0.6163  0.4183  0.1629  0.2941  7.1737  2.4383 4.8272  1.9552 2.346522       3.125438  
1 1 1 9   -19 27 o 5.7734  1.2909 0.2304  0.1844  -0.0200 0.2248  0.7448  0.3222  3.6330  1.5991 7.9138  2.0269 -4.280751      2.581739  
1 1 1 9   -19 28 o 4.9396  1.8536 0.2404  0.2478  0.2404  0.2478  ?       ?       4.9396  1.8536 ?       ?      ?              ?         
1 1 1 9   -18 0  o 55.184  2.3428 30.584  2.5857  30.584  2.5857  ?       ?       55.184  2.3428 ?       ?      ?              ?         
1 1 1 9   -18 1  o 92.541  2.7564 86.317  5.0874  90.641  7.5401  82.704  6.8928  94.637  3.9837 90.444  3.8105 4.192787       5.512708  
1 1 1 9   -18 2  o 38.242  1.4659 14.154  1.0328  15.999  1.9210  13.403  1.2248  39.911  2.4065 36.572  1.6746 3.339127       2.931815  
1 1 1 9   -18 3  o 105.071 3.1368 111.353 6.5591  119.013 9.8854  105.327 8.7670  108.232 4.5668 101.909 4.3014 6.322731       6.273532  
1 1 1 9   -18 4  o 101.246 3.0235 103.819 6.1143  107.446 8.9298  100.618 8.3893  102.886 4.3397 99.606  4.2113 3.279793       6.047095  
1 1 1 9   -18 5  o 11.188  0.8483 1.2220  0.1874  1.5135  0.2918  1.0174  0.2445  12.295  1.1867 10.080  1.2126 2.215018       1.696610  
1 1 1 9   -18 6  o 34.435  1.0893 11.852  0.7492  12.648  1.0907  11.141  1.0309  35.527  1.5350 33.343  1.5459 2.183929       2.178516  
1 1 1 9   -18 7  o 53.322  1.6024 28.500  1.7062  29.873  2.5010  27.305  2.3334  54.516  2.2938 52.127  2.2382 2.389507       3.204862  
1 1 1 9   -18 8  o 15.512  0.9985 0.0000  0.0000  ?       ?       2.4088  0.3098  ?       ?      15.512  0.9985 ?              ?         
1 1 1 9   -18 9  o 32.657  1.4427 10.691  0.9423  10.691  0.9423  ?       ?       32.657  1.4427 ?       ?      ?              ?         
1 1 1 9   -18 10 o 50.676  3.0337 26.011  3.0747  26.011  3.0747  ?       ?       50.676  3.0337 ?       ?      ?              ?         
1 1 1 9   -18 11 o 12.428  1.9512 1.8668  0.3309  1.9677  0.3525  1.1182  0.9601  14.009  1.2581 10.847  3.6940 3.161207       3.902344  
1 1 1 9   -18 12 o 55.501  2.4206 31.148  2.6677  34.595  4.0815  28.576  3.5248  58.118  3.5114 52.883  3.3327 5.234829       4.841145  
1 1 1 9   -18 13 o 26.867  1.3669 7.9816  0.6378  8.9521  0.7655  5.7806  1.1529  29.860  1.2819 23.874  2.4146 5.986406       2.733730  
1 1 1 9   -18 14 o 49.981  2.1116 25.301  2.1108  25.301  2.1108  ?       ?       49.981  2.1116 ?       ?      ?              ?         
1 1 1 9   -18 15 o 31.492  0.9934 9.9940  0.6244  10.134  0.8588  9.8376  0.9093  31.733  1.3532 31.251  1.4548 0.4820690      1.986860  
1 1 1 9   -18 16 o 15.374  0.5968 2.3704  0.1824  2.3688  0.2451  2.3724  0.2731  15.370  0.7974 15.377  0.8882 -0.6892204E-02 1.193621  
1 1 1 9   -18 17 o 5.7924  0.8332 0.0000  0.0000  ?       ?       0.3366  0.0965  ?       ?      5.7924  0.8332 ?              ?         
1 1 1 9   -18 18 o 12.499  0.5472 1.5675  0.1355  1.5634  0.1794  1.5728  0.2066  12.483  0.7187 12.514  0.8254 -0.3088379E-01 1.094481  
1 1 1 9   -18 19 o 8.4074  0.7531 0.7096  0.1266  0.7096  0.1266  ?       ?       8.4074  0.7531 ?       ?      ?              ?         
1 1 1 9   -18 21 f 12.139  0.7188 1.4801  0.1740  1.6305  0.2571  1.3530  0.2364  12.706  1.0118 11.573  1.0213 1.132828       1.437647  
1 1 1 9   -18 22 o 22.195  1.0176 5.0502  0.4515  4.9085  0.6260  5.2038  0.6518  21.875  1.4309 22.516  1.4474 -0.6417637     2.035265  
1 1 1 9   -18 23 o 2.5917  1.2415 -0.2465 0.1830  -0.2465 0.1830  ?       ?       2.5917  1.2415 ?       ?      ?              ?         
1 1 1 9   -18 24 o 11.129  1.0397 1.2635  0.2314  1.2635  0.2314  ?       ?       11.129  1.0397 ?       ?      ?              ?         
1 1 1 9   -18 25 o 6.7038  0.9711 0.5149  0.1785  1.0554  0.2298  -0.3079 0.2835  10.098  1.1377 3.3098  1.5742 6.788163       1.942258  
1 1 1 9   -18 26 o 5.8895  1.2486 0.2867  0.1727  0.0639  0.2145  0.6967  0.2910  3.9529  1.6438 7.8262  1.8799 -3.873300      2.497208  
1 1 1 9   -18 27 f 7.4012  1.0903 0.3825  0.1775  0.0136  0.2089  1.3376  0.3362  3.6563  1.5749 11.146  1.5081 -7.489799      2.180542  
1 1 1 9   -18 28 o 3.5823  1.1429 -0.1198 0.1848  0.0540  0.2299  -0.4367 0.3104  3.9569  1.6764 3.2077  1.5540 0.7491479      2.285873  
1 1 1 9   -17 0  o 51.572  1.5578 26.471  1.5985  28.609  2.4151  24.803  2.1324  53.408  2.2610 49.736  2.1437 3.671833       3.115685  
1 1 1 9   -17 1  o 63.175  1.8859 39.892  2.3751  42.328  3.5364  37.890  3.2058  64.919  2.7237 61.432  2.6092 3.486355       3.771820  
1 1 1 9   -17 2  o 72.352  3.0465 0.0000  0.0000  ?       ?       52.633  4.4083  ?       ?      72.352  3.0465 ?              ?         
1 1 1 9   -17 3  o 50.435  1.5194 25.352  1.5264  27.187  2.2876  23.879  2.0494  52.068  2.1967 48.803  2.0996 3.264610       3.038771  
1 1 1 9   -17 4  o 38.316  1.1912 14.484  0.9046  16.372  1.3993  13.129  1.1856  40.427  1.7306 36.205  1.6374 4.221527       2.382451  
1 1 1 9   -17 5  o 78.107  3.2763 61.390  5.1181  61.390  5.1181  ?       ?       78.107  3.2763 ?       ?      ?              ?         
1 1 1 9   -17 6  f 50.920  2.2079 25.559  2.2213  29.561  3.4893  22.832  2.8802  54.194  3.2193 47.646  3.0225 6.547226       4.415832  
1 1 1 9   -17 7  o 38.813  1.7549 15.137  1.3531  15.184  1.8128  15.079  2.0331  38.890  2.3307 38.736  2.6243 0.1547279      3.509887  
1 1 1 9   -17 8  o 80.075  2.9136 66.127  4.5226  70.147  5.8357  60.081  7.1562  83.329  3.5016 76.821  4.6577 6.508392       5.827137  
1 1 1 9   -17 9  o 68.647  2.0520 46.988  2.7958  51.553  4.2880  43.612  3.6873  71.498  2.9987 65.796  2.8021 5.701973       4.104094  
1 1 1 9   -17 10 o 73.836  2.2048 55.032  3.2542  56.403  4.6964  53.766  4.5135  74.714  3.1429 72.959  3.0932 1.755150       4.409700  
1 1 1 9   -17 11 f 88.966  2.6616 80.503  4.7350  79.788  6.6241  81.251  6.7708  88.572  3.7394 89.360  3.7885 -0.7883148     5.323118  
1 1 1 9   -17 12 o 27.343  0.8929 7.5023  0.4866  7.5824  0.6633  7.4090  0.7161  27.505  1.2058 27.182  1.3172 0.3224888      1.785733  
1 1 1 9   -17 13 f 9.2974  0.6061 0.8224  0.1097  1.1381  0.1784  0.6303  0.1392  10.661  0.8367 7.9335  0.8770 2.727774       1.212154  
1 1 1 9   -17 14 o 18.166  0.8730 3.3062  0.3172  3.3062  0.3172  ?       ?       18.166  0.8730 ?       ?      ?              ?         
1 1 1 9   -17 15 o 28.167  0.9041 7.8889  0.5014  7.5312  0.6476  8.4241  0.7920  27.388  1.1823 28.947  1.3681 -1.558517      1.808179  
1 1 1 9   -17 16 o 30.015  1.1059 9.0938  0.6323  9.1118  0.7835  9.0602  1.0706  30.097  1.3016 29.933  1.7883 0.1637192      2.211868  
1 1 1 9   -17 17 o 24.967  1.0615 6.2825  0.5293  6.0622  0.7255  6.5333  0.7740  24.503  1.4803 25.431  1.5218 -0.9274902     2.123044  
1 1 1 9   -17 18 f 25.499  1.0857 6.5749  0.5534  6.6874  0.7975  6.4704  0.7685  25.706  1.5512 25.292  1.5193 0.4144707      2.171309  
1 1 1 9   -17 19 o 9.3880  0.7133 0.8843  0.1339  0.8843  0.1339  ?       ?       9.3880  0.7133 ?       ?      ?              ?         
1 1 1 9   -17 20 o 8.4447  0.6241 0.6996  0.1041  0.6011  0.1350  0.8438  0.1634  7.7310  0.8733 9.1584  0.8919 -1.427416      1.248251  
1 1 1 9   -17 21 o 5.4761  0.8354 0.3032  0.1193  0.6503  0.1604  -0.1265 0.1784  8.0295  0.9986 2.9227  1.3395 5.106831       1.670774  
1 1 1 9   -17 22 o 5.8924  1.7209 0.0000  0.0000  ?       ?       0.3655  0.2154  ?       ?      5.8924  1.7209 ?              ?         
1 1 1 9   -17 23 o 12.062  0.7354 1.4641  0.1720  1.4239  0.2168  1.5324  0.2826  11.861  0.9138 12.262  1.1525 -0.4007635     1.470816  
1 1 1 9   -17 24 o 8.6822  1.1801 0.7709  0.2049  0.7709  0.2049  ?       ?       8.6822  1.1801 ?       ?      ?              ?         
1 1 1 9   -17 25 o 8.4586  1.6603 0.0000  0.0000  ?       ?       0.7860  0.2709  ?       ?      8.4586  1.6603 ?              ?         
1 1 1 9   -17 26 o 7.9031  1.0634 0.5194  0.1634  0.1862  0.1936  1.3435  0.3045  4.4956  1.6468 11.311  1.3459 -6.814906      2.126864  
1 1 1 9   -17 27 o 6.4067  1.5024 -0.0457 0.2094  -0.2767 0.2272  1.2618  0.5405  2.8938  1.3855 9.9196  2.6664 -7.025762      3.004858  
1 1 1 9   -17 28 o 5.1415  2.3293 0.0000  0.0000  ?       ?       -0.0529 0.5147  ?       ?      5.1415  2.3293 ?              ?         
1 1 1 9   -16 0  o 148.033 4.4433 222.113 13.070  239.570 19.889  208.843 17.340  153.001 6.4996 143.066 6.0603 9.934753       8.886601  
1 1 1 9   -16 1  o 4.3015  1.2063 0.0734  0.1643  -0.1184 0.2623  0.1972  0.2107  3.7777  1.6890 4.8254  1.7228 -1.047702      2.412593  
1 1 1 9   -16 2  o 44.552  1.9322 0.0000  0.0000  ?       ?       19.889  1.7216  ?       ?      44.552  1.9322 ?              ?         
1 1 1 9   -16 3  o 21.808  1.3471 3.7158  0.4510  3.2376  0.4871  6.5898  1.1940  17.984  1.3541 25.632  2.3292 -7.647697      2.694227  
1 1 1 9   -16 4  o 167.180 6.2335 295.571 20.054  307.101 25.482  276.808 32.505  172.579 7.3826 161.782 10.046 10.79790       12.46699  
1 1 1 9   -16 5  o 113.991 4.8012 131.704 10.946  131.704 10.946  ?       ?       113.991 4.8012 ?       ?      ?              ?         
1 1 1 9   -16 6  o 59.974  1.7903 35.651  2.1281  39.451  3.2884  32.912  2.7915  62.681  2.6231 57.267  2.4373 5.413300       3.580638  
1 1 1 9   -16 7  o 87.291  2.5897 76.704  4.5171  78.837  6.5566  74.777  6.2320  88.436  3.7070 86.145  3.6172 2.291046       5.179358  
1 1 1 9   -16 8  o 69.656  2.0689 48.734  2.8809  49.809  4.1516  47.735  4.0009  70.393  2.9489 68.918  2.9026 1.475471       4.137773  
1 1 1 9   -16 9  o 23.645  0.8097 5.4838  0.3789  6.4474  0.5894  4.8051  0.4946  25.380  1.1612 21.911  1.1288 3.469046       1.619419  
1 1 1 9   -16 10 o 81.247  2.4154 66.656  3.9238  65.862  5.4717  67.496  5.6298  80.756  3.3878 81.738  3.4438 -0.9822998     4.830838  
1 1 1 9   -16 11 f 34.811  1.3042 11.493  0.8082  10.771  0.9345  13.635  1.6095  32.786  1.4252 36.837  2.1847 -4.051662      2.608412  
1 1 1 9   -16 12 o 60.668  2.5597 37.334  3.1038  36.539  4.2969  38.201  4.4881  60.003  3.5806 61.333  3.6588 -1.329594      5.119341  
1 1 1 9   -16 13 o 15.590  0.7486 2.3769  0.2272  2.6809  0.3748  2.2001  0.2858  16.357  1.1455 14.822  0.9640 1.534954       1.497158  
1 1 1 9   -16 14 o 65.051  1.9510 42.909  2.5380  43.588  3.6251  42.257  3.5544  65.553  2.7650 64.548  2.7533 1.005226       3.902076  
1 1 1 9   -16 15 o 6.5297  1.0003 0.4274  0.1306  0.4274  0.1306  ?       ?       6.5297  1.0003 ?       ?      ?              ?         
1 1 1 9   -16 16 o 25.037  0.8127 6.2968  0.4046  6.3291  0.5445  6.2571  0.6047  25.114  1.0840 24.960  1.2113 0.1539497      1.625467  
1 1 1 9   -16 17 o 12.503  0.5319 1.5012  0.1275  1.3550  0.1561  1.7937  0.2208  11.631  0.6711 13.376  0.8254 -1.745370      1.063749  
1 1 1 9   -16 18 o 44.211  1.8853 19.874  1.6670  19.874  1.6670  ?       ?       44.211  1.8853 ?       ?      ?              ?         
1 1 1 9   -16 19 o 18.485  0.6642 3.4533  0.2438  3.6292  0.3308  3.2442  0.3606  19.010  0.8702 17.960  1.0038 1.049288       1.328469  
1 1 1 9   -16 20 o 11.948  0.7453 1.4328  0.1781  1.4328  0.1781  ?       ?       11.948  0.7453 ?       ?      ?              ?         
1 1 1 9   -16 21 o 11.079  0.8280 1.2342  0.1835  1.2342  0.1835  ?       ?       11.079  0.8280 ?       ?      ?              ?         
1 1 1 9   -16 22 o 7.7018  1.5878 0.0000  0.0000  ?       ?       0.6290  0.2362  ?       ?      7.7018  1.5878 ?              ?         
1 1 1 9   -16 23 o 9.8743  0.8991 0.7562  0.1493  0.4283  0.1707  1.8256  0.3082  6.3490  1.3824 13.400  1.1499 -7.050672      1.798184  
1 1 1 9   -16 24 o 6.9721  1.0025 0.4893  0.1719  1.0932  0.2457  -0.0898 0.2407  10.338  1.1885 3.6058  1.6148 6.732641       2.005065  
1 1 1 9   -16 25 o 6.0759  1.3933 0.4336  0.1721  0.4974  0.1808  -0.1801 0.5606  6.8121  1.3750 5.3397  2.4238 1.472414       2.786692  
1 1 1 9   -16 26 o 6.8144  1.4314 0.5082  0.1889  0.5082  0.1889  ?       ?       6.8144  1.4314 ?       ?      ?              ?         
1 1 1 9   -16 27 o 4.7301  1.5012 -0.1512 0.2754  0.2032  0.4950  -0.3102 0.3315  5.8222  2.4628 3.6379  1.7174 2.184276       3.002465  
1 1 1 9   -15 0  f 77.302  3.2714 58.628  4.9480  68.762  8.0759  52.538  6.2607  82.448  4.8976 72.156  4.3383 10.29127       6.542710  
1 1 1 9   -15 1  o 88.782  3.2293 80.374  5.4920  82.397  6.8946  76.862  9.0844  90.459  3.8109 87.106  5.2146 3.352585       6.458679  
1 1 1 9   -15 2  o 42.528  1.6161 18.002  1.2775  18.483  2.2889  17.785  1.5396  42.919  2.6665 42.138  1.8269 0.7808647      3.232289  
1 1 1 9   -15 3  o 66.429  1.9764 43.819  2.6042  47.933  4.0056  40.806  3.4274  69.092  2.8988 63.767  2.6875 5.325031       3.952876  
1 1 1 9   -15 4  o 157.389 4.7252 251.467 14.788  270.005 22.405  237.157 19.686  162.378 6.8992 152.402 6.4584 9.976013       9.450396  
1 1 1 9   -15 5  o 24.820  1.6077 6.9810  0.6821  10.384  0.9318  3.0521  1.0012  32.207  1.4466 17.433  2.8717 14.77402       3.215454  
1 1 1 9   -15 6  o 23.136  0.8397 5.3077  0.3825  5.0941  0.4945  5.6259  0.6035  22.563  1.0958 23.709  1.2728 -1.145845      1.679478  
1 1 1 9   -15 7  o 44.658  1.3566 19.912  1.2071  19.194  1.6258  20.793  1.8019  43.768  1.8573 45.549  1.9780 -1.781147      2.713296  
1 1 1 9   -15 8  o 59.595  2.5062 34.834  2.9236  40.355  4.7600  31.489  3.7048  63.258  3.7624 55.931  3.3119 7.326694       5.012409  
1 1 1 9   -15 9  o 71.983  3.0214 52.145  4.3355  54.974  6.4543  49.819  5.8524  73.736  4.3766 70.229  4.1666 3.506271       6.042836  
1 1 1 9   -15 10 o 72.520  2.1511 52.816  3.1163  54.649  4.5425  51.187  4.2830  73.701  3.0817 71.339  3.0019 2.361366       4.302139  
1 1 1 9   -15 11 o 91.520  2.7251 84.348  4.9686  89.551  7.4340  80.148  6.6798  94.028  3.9530 89.011  3.7522 5.017288       5.450285  
1 1 1 9   -15 12 f 45.999  1.3842 21.221  1.2729  21.932  1.8321  20.558  1.7698  46.743  1.9598 45.256  1.9553 1.487591       2.768411  
1 1 1 9   -15 13 o 43.528  1.3174 19.025  1.1467  19.430  1.6233  18.622  1.6201  43.992  1.8449 43.064  1.8810 0.9279404      2.634793  
1 1 1 9   -15 14 o 32.771  1.0252 10.776  0.6698  10.791  0.9117  10.760  0.9872  32.799  1.3899 32.743  1.5076 0.5618286E-01  2.050471  
1 1 1 9   -15 15 o 7.4422  0.7264 0.0000  0.0000  ?       ?       0.5544  0.1081  ?       ?      7.4422  0.7264 ?              ?         
1 1 1 9   -15 16 o 24.695  0.8189 6.1300  0.4034  6.6422  0.5706  5.6183  0.5704  25.731  1.1088 23.658  1.2054 2.073084       1.637843  
1 1 1 9   -15 17 o 14.060  0.5382 1.9073  0.1466  1.7101  0.1820  2.2706  0.2471  13.067  0.6966 15.052  0.8207 -1.985467      1.076442  
1 1 1 9   -15 18 o 6.4202  0.8844 0.0000  0.0000  ?       ?       0.4135  0.1136  ?       ?      6.4202  0.8844 ?              ?         
1 1 1 9   -15 19 f 10.620  0.7207 1.1308  0.1531  1.1308  0.1531  ?       ?       10.620  0.7207 ?       ?      ?              ?         
1 1 1 9   -15 20 o 10.387  0.7878 1.0832  0.1637  1.0832  0.1637  ?       ?       10.387  0.7878 ?       ?      ?              ?         
1 1 1 9   -15 21 o 10.467  0.8153 1.1081  0.1699  1.2424  0.2424  0.9783  0.2382  11.097  1.0920 9.8367  1.2108 1.259886       1.630516  
1 1 1 9   -15 22 o 4.5181  1.4595 -0.0560 0.1821  -0.0457 0.1921  -0.1476 0.5715  3.3685  1.4805 5.6677  2.5156 -2.299238      2.918904  
1 1 1 9   -15 23 o 12.054  0.7209 1.4417  0.1708  1.3268  0.2190  1.6205  0.2731  11.460  0.9555 12.648  1.0796 -1.187362      1.441710  
1 1 1 9   -15 24 o 6.7887  1.3384 0.4887  0.1753  0.4887  0.1753  ?       ?       6.7887  1.3384 ?       ?      ?              ?         
1 1 1 9   -15 25 o 7.5474  1.6224 0.5667  0.2523  0.8584  0.4565  0.4385  0.3027  8.6755  2.4962 6.4194  2.0732 2.256073       3.244876  
1 1 1 9   -15 26 o 7.1507  1.4102 0.6232  0.2084  0.3795  0.3971  0.7158  0.2448  6.2128  2.3434 8.0887  1.5693 -1.875932      2.820367  
1 1 1 9   -14 0  f 66.819  1.9927 44.598  2.6540  46.981  3.9543  42.644  3.5803  68.432  2.8892 65.207  2.7453 3.224960       3.985490  
1 1 1 9   -14 1  o 89.376  2.6489 79.025  4.6763  88.355  7.3434  72.661  6.0651  93.720  3.9177 85.032  3.5664 8.687141       5.297884  
1 1 1 9   -14 2  o 78.833  2.3404 60.638  3.6078  70.780  5.8985  54.576  4.5602  83.928  3.5140 73.738  3.0922 10.19044       4.680821  
1 1 1 9   -14 3  o 87.313  2.5879 75.553  4.4687  83.799  6.9760  69.815  5.8194  91.274  3.8214 83.352  3.4909 7.922707       5.175894  
1 1 1 9   -14 4  o 116.520 4.9427 136.654 11.391  151.191 17.765  126.504 14.845  121.602 7.3047 111.438 6.6606 10.16364       9.885463  
1 1 1 9   -14 5  o 42.211  2.5659 17.870  2.1662  17.870  2.1662  ?       ?       42.211  2.5659 ?       ?      ?              ?         
1 1 1 9   -14 6  o 58.709  1.7559 34.433  2.0559  36.349  3.0491  32.836  2.7840  60.197  2.5326 57.221  2.4327 2.976250       3.511712  
1 1 1 9   -14 7  o 73.635  2.1803 54.278  3.2018  57.157  4.7502  51.882  4.3343  75.410  3.1496 71.861  3.0157 3.548805       4.360576  
1 1 1 9   -14 8  o 13.799  0.6821 1.9034  0.1881  1.9416  0.2730  1.8689  0.2595  13.931  0.9800 13.668  0.9492 0.2630100      1.364265  
1 1 1 9   -14 9  o 51.144  1.5346 26.148  1.5668  27.542  2.3043  24.950  2.1367  52.406  2.1985 49.883  2.1417 2.522827       3.069224  
1 1 1 9   -14 10 o 43.526  1.3086 18.957  1.1372  18.556  1.5571  19.416  1.6649  43.035  1.8091 44.018  1.8912 -0.9825325     2.617126  
1 1 1 9   -14 11 o 34.877  1.5493 0.0000  0.0000  ?       ?       12.183  1.0807  ?       ?      34.877  1.5493 ?              ?         
1 1 1 9   -14 12 o 97.786  2.9153 96.942  5.7000  95.904  7.9569  98.037  8.1693  97.259  4.0906 98.313  4.1548 -1.054008      5.830516  
1 1 1 9   -14 13 o 82.676  2.4627 69.187  4.0721  69.473  5.7642  68.902  5.7535  82.847  3.4788 82.504  3.4868 0.3429489      4.925432  
1 1 1 9   -14 14 o 19.921  0.7048 3.9610  0.2767  3.9018  0.3605  4.0458  0.4318  19.743  0.9129 20.100  1.0740 -0.3570423     1.409557  
1 1 1 9   -14 15 o 68.411  2.8804 47.468  3.9410  47.468  3.9410  ?       ?       68.411  2.8804 ?       ?      ?              ?         
1 1 1 9   -14 16 o 47.699  1.4310 22.930  1.3643  23.652  1.9723  22.268  1.8893  48.415  2.0369 46.982  2.0106 1.432858       2.862078  
1 1 1 9   -14 18 o 20.443  0.8348 4.2222  0.3394  3.7862  0.4867  4.6348  0.4735  19.403  1.2542 21.482  1.1021 -2.078279      1.669665  
1 1 1 9   -14 19 o 22.842  1.2223 5.3795  0.5430  5.7354  0.7056  4.8625  0.8504  23.827  1.4807 21.858  1.9452 1.968607       2.444641  
1 1 1 9   -14 20 o 15.211  0.8066 2.3225  0.2454  2.3225  0.2454  ?       ?       15.211  0.8066 ?       ?      ?              ?         
1 1 1 9   -14 22 o 15.008  0.6748 2.2764  0.1987  2.3098  0.2580  2.2278  0.3113  15.155  0.8513 14.861  1.0473 0.2934885      1.349686  
1 1 1 9   -14 23 o 16.929  0.9789 2.8150  0.3217  3.3603  0.5389  2.5131  0.4010  18.132  1.4859 15.726  1.2749 2.406341       1.957892  
1 1 1 9   -14 24 o 10.165  0.7224 1.0063  0.1393  0.9244  0.1689  1.1803  0.2462  9.5628  0.8831 10.766  1.1434 -1.203442      1.444701  
1 1 1 9   -14 25 o 4.6644  1.2623 -0.0755 0.1690  0.4688  0.3325  -0.2652 0.1963  6.6499  2.1738 2.6789  1.2839 3.971084       2.524634  
1 1 1 9   -13 0  o 79.150  2.3444 62.521  3.6948  66.505  5.5477  59.344  4.9533  81.395  3.4079 76.904  3.2204 4.491241       4.688776  
1 1 1 9   -13 1  o 164.637 4.9149 274.812 16.158  284.670 23.670  266.210 22.110  167.351 7.0718 161.923 6.8274 5.427811       9.829798  
1 1 1 9   -13 2  o 100.347 4.2176 101.638 8.4466  105.770 12.441  98.105  11.505  102.210 6.0858 98.485  5.8409 3.725105       8.435242  
1 1 1 9   -13 3  o 23.922  1.1883 5.7256  0.5685  5.7256  0.5685  ?       ?       23.922  1.1883 ?       ?      ?              ?         
1 1 1 9   -13 4  o 130.372 3.8957 167.811 9.9682  192.521 16.070  152.355 12.709  137.906 5.8263 122.838 5.1730 15.06810       7.791385  
1 1 1 9   -13 5  o 122.016 3.6244 148.785 8.7723  162.335 13.485  138.845 11.550  126.735 5.3203 117.297 4.9235 9.438194       7.248883  
1 1 1 9   -13 6  o 145.465 4.3368 214.227 12.589  223.533 18.566  206.308 17.127  148.336 6.2581 142.594 6.0056 5.741501       8.673555  
1 1 1 9   -13 7  o 55.896  1.6635 31.128  1.8513  33.304  2.7829  29.399  2.4795  57.634  2.4143 54.157  2.2891 3.476963       3.327013  
1 1 1 9   -13 8  o 141.491 4.2281 202.690 11.915  215.098 17.857  192.733 15.997  145.304 6.1447 137.677 5.8095 7.626389       8.456197  
1 1 1 9   -13 9  o 18.568  0.6983 3.0892  0.2448  4.7290  0.4437  2.3715  0.2936  21.740  1.0206 15.396  0.9534 6.344388       1.396606  
1 1 1 9   -13 10 o 111.316 3.3106 124.867 7.3416  132.392 10.985  118.792 9.8699  114.294 4.8054 108.338 4.5551 5.956505       6.621256  
1 1 1 9   -13 11 o 36.013  1.0952 12.983  0.7887  13.371  1.1263  12.611  1.1048  36.540  1.5412 35.486  1.5566 1.053844       2.190458  
1 1 1 9   -13 12 o 35.117  1.0769 12.349  0.7561  12.783  1.0754  11.925  1.0633  35.728  1.5049 34.506  1.5408 1.221981       2.153804  
1 1 1 9   -13 13 o 42.900  1.2914 18.387  1.1056  19.533  1.6316  17.415  1.5033  44.129  1.8486 41.672  1.8038 2.457817       2.582827  
1 1 1 9   -13 14 o 16.864  0.6092 2.6644  0.1988  3.7065  0.3352  2.0994  0.2468  19.244  0.8709 14.484  0.8521 4.760907       1.218445  
1 1 1 9   -13 15 o 38.465  1.6877 14.927  1.2971  15.248  1.8080  14.587  1.8621  38.900  2.3239 38.030  2.4481 0.8691368      3.375492  
1 1 1 9   -13 16 o 14.056  1.4599 2.1745  0.3017  2.2671  0.3365  1.7951  0.6811  15.039  1.1188 13.074  2.6969 1.965269       2.919713  
1 1 1 9   -13 17 o 17.445  0.7926 3.0480  0.2765  3.0480  0.2765  ?       ?       17.445  0.7926 ?       ?      ?              ?         
1 1 1 9   -13 18 o 15.498  0.7549 2.4061  0.2340  2.4061  0.2340  ?       ?       15.498  0.7549 ?       ?      ?              ?         
1 1 1 9   -13 19 o 13.169  0.7499 1.7384  0.1975  1.7384  0.1975  ?       ?       13.169  0.7499 ?       ?      ?              ?         
1 1 1 9   -13 20 o 23.027  0.9014 5.1575  0.3759  4.9190  0.4410  5.7911  0.7189  22.124  0.9967 23.930  1.5022 -1.805887      1.802763  
1 1 1 9   -13 21 o 20.065  0.8846 4.1257  0.3456  3.7854  0.5422  4.3588  0.4486  19.331  1.4023 20.798  1.0786 -1.466764      1.769104  
1 1 1 9   -13 22 o 9.3171  0.7620 0.9214  0.1309  1.0131  0.1619  0.7486  0.2223  10.039  0.8066 8.5950  1.2930 1.444283       1.523943  
1 1 1 9   -13 23 f 14.059  0.6405 1.9980  0.1790  2.0505  0.2423  1.9349  0.2657  14.270  0.8489 13.848  0.9593 0.4216347      1.280975  
1 1 1 9   -12 0  o 43.560  1.8714 18.887  1.6181  19.960  2.4696  18.080  2.1420  44.634  2.7665 42.487  2.5208 2.146862       3.742705  
1 1 1 9   -12 1  o 179.406 5.3423 325.278 19.113  341.758 28.363  311.569 25.869  183.494 7.7285 175.317 7.3777 8.176697       10.68463  
1 1 1 9   -12 2  o 164.719 4.9103 273.575 16.122  287.817 24.011  261.885 21.754  168.554 7.1227 160.885 6.7609 7.669724       9.820539  
1 1 1 9   -12 3  o 195.205 5.8459 383.801 22.622  419.924 34.885  357.586 29.718  202.899 8.5967 187.511 7.9242 15.38799       11.69172  
1 1 1 9   -12 4  o 114.258 3.3847 130.699 7.7003  138.978 11.565  124.104 10.321  117.469 4.9225 111.048 4.6470 6.420769       6.769483  
1 1 1 9   -12 5  o 71.625  2.1233 51.067  3.0241  54.966  4.5834  48.061  4.0243  74.022  3.0960 69.229  2.9065 4.792519       4.246539  
1 1 1 9   -12 6  o 58.747  1.7480 34.353  2.0433  36.858  3.0835  32.392  2.7284  60.640  2.5425 56.855  2.3994 3.785358       3.495925  
1 1 1 9   -12 7  f 98.021  2.9005 95.608  5.6355  104.720 8.6978  89.016  7.3985  101.975 4.2647 94.067  3.9326 7.907677       5.801095  
1 1 1 9   -12 8  o 45.893  1.3719 21.091  1.2591  21.443  1.7980  20.752  1.7636  46.269  1.9430 45.517  1.9373 0.7522392      2.743826  
1 1 1 9   -12 9  o 51.886  1.5431 26.957  1.6002  27.714  2.3163  26.266  2.2132  52.581  2.2026 51.191  2.1617 1.390369       3.086169  
1 1 1 9   -12 10 o 55.962  1.6617 31.357  1.8576  32.505  2.7080  30.336  2.5531  56.927  2.3785 54.998  2.3211 1.928654       3.323311  
1 1 1 9   -12 11 o 37.766  1.4125 13.858  0.9799  15.402  1.8258  13.234  1.1614  39.182  2.3299 36.351  1.5975 2.830757       2.824906  
1 1 1 9   -12 12 o 24.079  1.2383 5.8730  0.5893  6.7068  0.8181  4.9738  0.8495  25.879  1.5806 22.279  1.9066 3.600142       2.476603  
1 1 1 9   -12 13 o 27.232  1.2340 7.1308  0.6261  11.773  0.9947  4.0839  0.8058  34.285  1.4506 20.179  1.9967 14.10615       2.467970  
1 1 1 9   -12 14 o 5.7746  0.8099 0.0000  0.0000  ?       ?       0.3337  0.0935  ?       ?      5.7746  0.8099 ?              ?         
1 1 1 9   -12 15 o 34.116  1.4329 11.668  0.9777  11.668  0.9777  ?       ?       34.116  1.4329 ?       ?      ?              ?         
1 1 1 9   -12 16 f 40.871  1.7180 16.789  1.4044  16.789  1.4044  ?       ?       40.871  1.7180 ?       ?      ?              ?         
1 1 1 9   -12 17 o 28.234  0.8727 8.0032  0.4924  8.1311  0.6869  7.8679  0.7063  28.468  1.2064 28.000  1.2613 0.4686947      1.745379  
1 1 1 9   -12 18 f 29.548  1.2613 8.7735  0.7428  9.2619  1.1077  8.3744  1.0012  30.285  1.8288 28.811  1.7375 1.473862       2.522614  
1 1 1 9   -12 19 o 27.260  0.8592 7.4743  0.4678  7.5006  0.6454  7.4453  0.6789  27.314  1.1815 27.205  1.2477 0.1090965      1.718314  
1 1 1 9   -12 20 o 10.458  0.7440 1.0965  0.1556  1.0965  0.1556  ?       ?       10.458  0.7440 ?       ?      ?              ?         
1 1 1 9   -12 21 o 5.9120  0.8496 0.4660  0.0990  0.6451  0.1193  0.0710  0.1772  8.0172  0.7440 3.8068  1.5276 4.210382       1.699187  
1 1 1 9   -11 0  o 171.120 5.0751 294.845 17.315  310.247 25.736  282.105 23.405  175.143 7.3471 167.096 7.0035 8.046143       10.15028  
1 1 1 9   -11 1  o 119.372 3.5257 143.140 8.4120  146.307 12.159  140.233 11.650  120.630 5.0397 118.113 4.9318 2.516762       7.051350  
1 1 1 9   -11 2  o 227.623 6.8253 524.839 30.888  564.131 46.848  494.625 41.082  234.949 9.9699 220.297 9.3242 14.65262       13.65061  
1 1 1 9   -11 3  o 64.790  1.9216 41.508  2.4651  45.776  3.8263  38.480  3.2232  67.596  2.8303 61.984  2.6001 5.612206       3.843271  
1 1 1 9   -11 4  o 33.520  1.0616 11.235  0.7114  10.994  0.9893  11.492  1.0238  33.149  1.4922 33.891  1.5104 -0.7421684     2.123208  
1 1 1 9   -11 5  o 134.435 3.9835 179.575 10.587  199.469 16.557  165.816 13.769  140.589 5.8883 128.281 5.3668 12.30806       7.967075  
1 1 1 9   -11 6  o 90.456  2.6736 80.936  4.7792  90.082  7.4872  74.647  6.2085  94.684  3.9538 86.227  3.6001 8.457039       5.347217  
1 1 1 9   -11 7  o 170.633 5.1028 294.401 17.315  315.819 26.222  277.840 23.057  175.995 7.4496 165.270 6.9756 10.72496       10.20567  
1 1 1 9   -11 8  o 61.351  2.2561 36.440  2.4985  40.920  4.8076  34.782  2.9244  63.795  3.7680 58.906  2.4823 4.888649       4.512187  
1 1 1 9   -11 9  o 65.509  2.7638 41.580  3.5172  50.037  5.8839  36.878  4.3873  70.465  4.1750 60.552  3.6228 9.913620       5.527681  
1 1 1 9   -11 10 o 61.559  2.1943 38.405  2.6687  45.097  3.7653  31.650  3.7830  67.021  2.8091 56.097  3.3718 10.92329       4.388620  
1 1 1 9   -11 11 o 57.569  2.4288 33.251  2.7965  33.251  2.7965  ?       ?       57.569  2.4288 ?       ?      ?              ?         
1 1 1 9   -11 12 o 133.081 3.9891 177.244 10.468  199.520 16.559  162.417 13.510  139.794 5.9227 126.368 5.3454 13.42542       7.978209  
1 1 1 9   -11 13 o 13.667  0.5427 1.8667  0.1479  1.8467  0.2006  1.8905  0.2187  13.587  0.7383 13.747  0.7956 -0.1598454     1.085430  
1 1 1 9   -11 14 o 53.238  2.2247 28.466  2.3687  28.466  2.3687  ?       ?       53.238  2.2247 ?       ?      ?              ?         
1 1 1 9   -11 15 o 40.800  1.7072 16.550  1.3797  18.177  2.1364  15.385  1.8072  42.489  2.5140 39.111  2.3103 3.377815       3.414370  
1 1 1 9   -11 16 o 4.3667  1.1612 0.0000  0.0000  ?       ?       0.1978  0.1032  ?       ?      4.3667  1.1612 ?              ?         
1 1 1 9   -11 17 o 30.344  1.2862 9.2387  0.7806  9.2387  0.7806  ?       ?       30.344  1.2862 ?       ?      ?              ?         
1 1 1 9   -11 18 o 41.049  1.2296 16.992  1.0095  17.031  1.4255  16.952  1.4297  41.097  1.7343 41.000  1.7436 0.9662247E-01  2.459244  
1 1 1 9   -11 19 o 10.506  0.8962 0.0000  0.0000  ?       ?       1.1069  0.1883  ?       ?      10.506  0.8962 ?              ?         
1 1 1 9   -10 0  o 197.699 5.8796 394.999 23.233  403.470 33.577  387.219 32.181  199.707 8.4067 195.692 8.2223 4.014359       11.75916  
1 1 1 9   -10 1  o 208.034 6.1846 437.937 25.712  448.901 37.268  427.978 35.519  210.484 8.8528 205.584 8.6386 4.899811       12.36920  
1 1 1 9   -10 2  o 155.775 4.6071 243.613 14.312  255.762 21.232  233.494 19.376  159.295 6.6642 152.255 6.3631 7.039337       9.214198  
1 1 1 9   -10 3  o 175.177 5.2018 308.832 18.166  325.221 27.030  295.332 24.532  179.353 7.5354 171.001 7.1730 8.352554       10.40359  
1 1 1 9   -10 4  o 25.637  0.8789 6.4683  0.4467  7.4367  0.6889  5.7657  0.5868  27.266  1.2634 24.008  1.2221 3.257507       1.757776  
1 1 1 9   -10 5  o 60.440  1.7957 36.373  2.1611  38.764  3.2457  34.468  2.8965  62.211  2.6086 58.668  2.4685 3.543564       3.591472  
1 1 1 9   -10 6  o 246.339 10.833 641.758 53.265  668.099 78.355  619.127 72.627  250.747 15.624 241.932 15.010 8.814529       21.66594  
1 1 1 9   -10 7  o 132.619 5.6132 177.600 14.781  192.741 22.598  166.278 19.540  137.422 8.2221 127.815 7.6440 9.606583       11.22649  
1 1 1 9   -10 8  o 50.302  1.5067 24.636  1.4853  28.875  2.4111  22.044  1.8855  53.687  2.2456 46.917  2.0094 6.769806       3.013327  
1 1 1 9   -10 9  o 54.865  1.6276 29.991  1.7784  31.982  2.6688  28.401  2.3850  56.490  2.3622 53.240  2.2399 3.250732       3.255290  
1 1 1 9   -10 11 o 32.368  0.9801 10.476  0.6341  10.855  0.9156  10.127  0.8790  32.930  1.3902 31.807  1.3818 1.122852       1.960148  
1 1 1 9   -10 12 o 72.405  2.6064 53.502  3.6316  55.426  4.5999  50.319  5.9170  74.239  3.0980 70.571  4.1922 3.667679       5.212704  
1 1 1 9   -10 13 o 84.030  3.5354 71.633  5.9415  71.844  8.4228  71.425  8.3825  84.152  5.0046 83.908  4.9951 0.2437820      7.070808  
1 1 1 9   -10 14 o 30.593  0.9306 9.3446  0.5685  9.9277  0.8313  8.8323  0.7792  31.487  1.3201 29.699  1.3119 1.787455       1.861107  
1 1 1 9   -10 15 o 51.620  1.5294 26.757  1.5783  27.334  2.2722  26.218  2.1940  52.156  2.1782 51.084  2.1474 1.071960       3.058791  
1 1 1 9   -10 16 o 51.760  1.5373 26.950  1.5909  27.487  2.2845  26.445  2.2168  52.258  2.1857 51.262  2.1623 0.9964142      3.074546  
1 1 1 9   -10 17 o 23.545  0.9015 5.5489  0.4012  5.5967  0.6927  5.5248  0.4922  23.610  1.4670 23.481  1.0481 0.1288471      1.802941  
1 1 1 9   -10 18 o 25.556  1.6116 6.5761  0.8237  6.5761  0.8237  ?       ?       25.556  1.6116 ?       ?      ?              ?         
1 1 1 9   -9  0  o 75.970  2.2677 57.791  3.4454  57.180  4.8622  58.408  4.8830  75.566  3.2172 76.374  3.1968 -0.8077316     4.535396  
1 1 1 9   -9  1  o 216.090 8.0803 448.235 30.526  531.994 62.445  421.933 34.993  227.779 13.707 204.401 8.5598 23.37733       16.16056  
1 1 1 9   -9  2  o 221.611 6.6129 496.219 29.262  515.159 42.891  479.727 40.024  225.512 9.5096 217.711 9.1919 7.801636       13.22590  
1 1 1 9   -9  3  o 164.864 4.8779 273.056 16.048  285.254 23.668  262.676 21.833  168.238 7.0342 161.491 6.7598 6.747162       9.755791  
1 1 1 9   -9  4  o 38.487  1.6810 14.766  1.2913  15.982  1.8968  13.715  1.7628  39.958  2.3734 37.015  2.3812 2.942402       3.362051  
1 1 1 9   -9  5  o 180.326 7.6688 332.687 27.630  341.996 40.170  324.328 38.064  182.657 10.996 177.995 10.693 4.662415       15.33757  
1 1 1 9   -9  6  o 39.052  1.1900 15.030  0.9198  16.844  1.4321  13.756  1.2000  41.027  1.7453 37.078  1.6182 3.948208       2.380030  
1 1 1 9   -9  7  o 54.252  1.6122 29.171  1.7354  31.805  2.6646  27.230  2.2868  56.355  2.3642 52.150  2.1925 4.204868       3.224352  
1 1 1 9   -9  8  o 59.963  1.7838 35.686  2.1229  38.738  3.2526  33.420  2.8021  62.170  2.6158 57.755  2.4259 4.415672       3.567553  
1 1 1 9   -9  9  o 130.328 3.9095 168.735 10.042  189.423 15.910  155.034 12.948  136.772 5.8163 123.884 5.2257 12.88790       7.819026  
1 1 1 9   -9  10 o 116.117 4.9169 137.244 11.392  143.446 16.821  131.990 15.482  118.483 7.0987 113.752 6.8053 4.731361       9.833773  
1 1 1 9   -9  11 o 80.541  2.9761 62.930  4.3014  71.207  8.3664  59.956  5.0149  83.856  4.9885 77.225  3.2470 6.631256       5.952135  
1 1 1 9   -9  12 o 68.753  2.0308 47.419  2.7892  48.912  4.0645  46.090  3.8347  69.770  2.9128 67.737  2.8306 2.033127       4.061566  
1 1 1 9   -9  13 o 86.334  2.5523 75.080  4.4060  76.173  6.3157  74.044  6.1496  86.942  3.6322 85.727  3.5868 1.215393       5.104660  
1 1 1 9   -9  14 o 50.431  1.8295 25.502  1.7401  25.712  3.0174  25.397  2.1300  50.547  2.9847 50.315  2.1167 0.2320824      3.659076  
1 1 1 9   -9  15 o 27.407  0.8636 7.4979  0.4716  7.7935  0.7028  7.2557  0.6361  27.895  1.2597 26.918  1.1816 0.9771729      1.727107  
1 1 1 9   -9  16 o 47.411  2.8316 22.703  2.6850  22.703  2.6850  ?       ?       47.411  2.8316 ?       ?      ?              ?         
1 1 1 9   -8  0  o 110.561 3.2562 122.529 7.2002  122.815 10.204  122.246 10.161  110.689 4.6093 110.433 4.6007 0.2564850      6.512422  
1 1 1 9   -8  1  o 176.938 7.3923 0.0000  0.0000  ?       ?       315.061 26.160  ?       ?      176.938 7.3923 ?              ?         
1 1 1 9   -8  2  o 169.797 6.0833 295.548 20.090  268.982 31.545  313.676 26.058  163.074 9.6721 176.520 7.3810 -13.44627      12.16669  
1 1 1 9   -8  3  o 81.952  3.4238 66.526  5.5550  61.824  7.2619  73.159  8.6245  78.516  4.6245 85.388  5.0502 -6.871704      6.847642  
1 1 1 9   -8  4  o 43.137  1.5798 18.701  1.3086  18.909  1.6406  18.338  2.1694  43.473  1.8870 42.802  2.5343 0.6703491      3.159611  
1 1 1 9   -8  5  f 112.880 3.3308 127.109 7.4808  135.728 11.289  120.362 9.9886  116.256 4.8555 109.505 4.5608 6.751007       6.661568  
1 1 1 9   -8  6  o 71.077  2.0987 50.181  2.9635  54.261  4.5168  47.097  3.9269  73.588  3.0690 68.567  2.8635 5.021309       4.197428  
1 1 1 9   -8  7  o 114.136 3.3736 129.994 7.6550  139.839 11.616  122.436 10.178  117.907 4.9259 110.366 4.6108 7.540192       6.747163  
1 1 1 9   -8  8  o 158.112 6.7426 250.621 20.924  287.538 33.724  227.513 26.680  167.114 10.090 149.110 8.9465 18.00362       13.48515  
1 1 1 9   -8  9  o 133.069 5.6609 175.170 14.670  207.344 24.316  156.758 18.395  142.148 8.5532 123.990 7.4178 18.15812       11.32174  
1 1 1 9   -8  10 o 58.787  1.7440 34.629  2.0499  34.006  2.8570  35.290  2.9430  58.243  2.4526 59.331  2.4802 -1.088158      3.488069  
1 1 1 9   -8  11 o 79.984  2.3664 64.312  3.7849  64.950  5.4102  63.700  5.2970  80.370  3.3658 79.598  3.3274 0.7720795      4.732874  
1 1 1 9   -8  12 o 37.045  1.1263 13.740  0.8344  13.477  1.1736  14.010  1.1865  36.685  1.5996 37.404  1.5861 -0.7194138     2.252627  
1 1 1 9   -8  13 o 77.395  2.2859 60.273  3.5383  60.432  5.0177  60.115  4.9902  77.496  3.2374 77.294  3.2280 0.2025452      4.571737  
1 1 1 9   -8  14 o 44.714  1.3348 19.900  1.1867  21.294  1.7988  18.826  1.5789  46.087  1.9516 43.341  1.8215 2.745529       2.669562  
1 1 1 9   -7  0  o 67.649  2.0122 45.406  2.7056  42.455  3.5922  49.274  4.1133  65.133  2.7576 70.166  2.9311 -5.032242      4.024377  
1 1 1 9   -7  1  o 268.760 16.195 0.0000  0.0000  ?       ?       742.000 87.052  ?       ?      268.760 16.195 ?              ?         
1 1 1 9   -7  2  o 80.860  2.9605 63.771  4.3633  61.431  5.1502  69.722  8.2131  78.331  3.2874 83.388  4.9246 -5.056793      5.921071  
1 1 1 9   -7  3  o 100.153 2.9583 99.965  5.9003  106.269 8.8521  94.926  7.9150  102.973 4.2983 97.333  4.0659 5.639328       5.916639  
1 1 1 9   -7  4  o 102.828 4.2937 105.998 8.8301  105.998 8.8301  ?       ?       102.828 4.2937 ?       ?      ?              ?         
1 1 1 9   -7  5  o 94.845  2.8043 90.101  5.3159  92.276  7.6920  88.113  7.3550  95.937  4.0089 93.753  3.9225 2.183784       5.608692  
1 1 1 9   -7  6  o 58.404  1.7400 33.639  2.0071  37.306  3.1508  31.134  2.6037  61.039  2.5810 55.768  2.3344 5.270657       3.480056  
1 1 1 9   -7  7  o 111.427 4.6733 124.028 10.323  135.621 15.918  115.612 13.562  115.826 6.8715 107.027 6.3358 8.798065       9.346625  
1 1 1 9   -7  8  o 130.673 3.8714 171.987 10.111  175.789 14.630  168.510 13.989  132.042 5.5398 129.304 5.4094 2.738358       7.742803  
1 1 1 9   -7  9  o 83.004  2.4568 68.499  4.0476  74.573  6.2024  63.993  5.3417  86.164  3.5992 79.843  3.3452 6.321823       4.913667  
1 1 1 9   -7  10 o 37.880  1.1448 14.305  0.8635  14.963  1.2935  13.776  1.1598  38.661  1.6729 37.099  1.5632 1.562283       2.289553  
1 1 1 9   -7  11 o 71.442  2.1069 51.255  3.0105  51.305  4.2635  51.205  4.2514  71.477  2.9825 71.408  2.9769 0.6922150E-01  4.213866  
1 1 1 9   -7  12 o 45.845  1.3543 21.059  1.2418  21.079  1.7586  21.038  1.7537  45.867  1.9171 45.822  1.9136 0.4436874E-01  2.708678  
1 1 1 9   -6  0  o 254.370 10.780 654.573 54.472  615.254 72.183  706.582 83.018  245.753 14.686 262.987 15.784 -17.23424      21.55941  
1 1 1 9   -6  1  o 189.763 5.6012 360.561 21.183  343.908 28.548  380.964 31.599  184.937 7.7182 194.589 8.1194 -9.651505      11.20249  
1 1 1 9   -6  2  o 204.334 6.0439 420.551 24.696  424.748 35.272  416.515 34.589  205.326 8.5892 203.341 8.5052 1.985107       12.08773  
1 1 1 9   -6  3  o 230.288 6.8323 533.675 31.369  509.827 42.381  562.567 46.649  224.678 9.4316 235.898 9.8876 -11.22002      13.66452  
1 1 1 9   -6  4  o 155.489 5.7096 235.859 16.024  226.073 18.773  262.125 30.755  149.991 6.2580 160.988 9.5518 -10.99716      11.41930  
1 1 1 9   -6  5  o 99.343  3.6500 94.302  6.4291  89.210  7.4296  109.481 12.828  94.343  3.9375 104.343 6.1470 -9.999611      7.299982  
1 1 1 9   -6  6  o 186.909 7.9357 356.873 29.629  347.079 40.718  367.894 43.195  184.253 11.050 189.566 11.393 -5.313751      15.87133  
1 1 1 9   -6  7  o 97.524  2.8957 95.288  5.6414  91.974  7.7508  99.021  8.2267  95.728  4.0483 99.319  4.1415 -3.591141      5.791492  
1 1 1 9   -6  8  o 100.312 2.9657 100.894 5.9416  104.488 8.6861  97.733  8.1454  101.981 4.2587 98.643  4.1287 3.337288       5.931494  
1 1 1 9   -6  9  o 42.630  1.2728 17.807  1.0663  20.228  1.7096  16.265  1.3642  44.949  1.9017 40.311  1.6921 4.637981       2.545581  
1 1 1 9   -6  10 o 84.183  2.4860 71.010  4.1766  74.047  6.1544  68.416  5.6865  85.839  3.5849 82.526  3.4452 3.312843       4.972018  
1 1 1 9   -6  11 o 72.622  2.1435 52.698  3.1013  55.900  4.6391  50.110  4.1700  74.598  3.1094 70.645  2.9514 3.953445       4.287058  
1 1 1 9   -5  0  o 198.094 7.2757 382.199 25.963  365.747 30.370  426.870 50.045  190.771 7.9599 205.416 12.181 -14.64432      14.55147  
1 1 1 9   -5  1  o 296.252 8.8080 884.134 51.953  838.782 69.615  941.147 78.053  287.837 12.093 304.667 12.810 -16.83041      17.61596  
1 1 1 9   -5  2  o 104.013 3.0685 108.336 6.3810  106.813 8.8833  109.959 9.1719  103.260 4.3014 104.766 4.3773 -1.506317      6.137015  
1 1 1 9   -5  3  o 282.289 8.4211 803.576 47.295  759.413 63.122  860.103 71.414  273.635 11.534 290.942 12.273 -17.30643      16.84211  
1 1 1 9   -5  4  o 126.247 3.7237 158.494 9.3375  148.574 12.362  171.672 14.248  121.703 5.0788 130.791 5.4471 -9.088318      7.447425  
1 1 1 9   -5  5  o 210.015 8.9125 450.403 37.397  462.691 54.377  439.375 51.513  212.663 12.785 207.367 12.421 5.296265       17.82492  
1 1 1 9   -5  6  f 167.652 4.9720 280.813 16.549  262.515 21.863  305.362 25.323  161.370 6.7743 173.933 7.2796 -12.56335      9.944058  
1 1 1 9   -5  7  o 60.401  1.7920 35.739  2.1263  40.681  3.4150  32.610  2.7172  63.732  2.6792 57.070  2.3806 6.661770       3.584038  
1 1 1 9   -5  8  o 6.8090  1.0963 0.5238  0.1189  0.3632  0.2842  0.5579  0.1309  6.1498  2.0098 7.4683  0.8766 -1.318518      2.192679  
1 1 1 9   -5  9  o 57.256  1.6963 32.438  1.9239  35.714  2.9795  30.095  2.5196  59.700  2.4954 54.811  2.2984 4.888447       3.392596  
1 1 1 9   -5  10 o 125.409 3.7226 158.003 9.2922  168.288 13.987  149.878 12.432  129.000 5.4215 121.817 5.1027 7.182823       7.445113  
1 1 1 9   -4  0  o 385.556 11.555 1511.54 88.888  1455.18 120.816 1578.05 131.244 377.904 15.985 393.207 16.689 -15.30261      23.10934  
1 1 1 9   -4  1  o 214.828 6.3785 463.502 27.354  448.536 37.337  480.843 40.189  211.120 8.8425 218.535 9.1951 -7.415283      12.75694  
1 1 1 9   -4  2  o 186.397 5.5146 349.006 20.540  341.105 28.346  357.739 29.805  184.192 7.6948 188.602 7.9015 -4.409866      11.02922  
1 1 1 9   -4  3  o 146.043 4.3144 212.540 12.529  200.324 16.676  228.376 18.987  141.278 5.9018 150.808 6.2949 -9.530212      8.628873  
1 1 1 9   -4  4  o 249.594 10.625 635.514 52.761  601.136 70.432  679.474 79.646  242.158 14.543 257.029 15.494 -14.87086      21.24941  
1 1 1 9   -4  5  o 259.593 7.7642 676.794 39.924  627.809 52.278  745.336 61.840  248.643 10.513 270.543 11.429 -21.90042      15.52848  
1 1 1 9   -4  6  f 163.211 4.8294 268.365 15.755  262.826 21.825  274.391 22.766  161.468 6.7582 164.954 6.9006 -3.486145      9.658785  
1 1 1 9   -4  7  o 118.226 3.4882 140.110 8.2285  146.311 12.149  134.854 11.184  120.622 5.0360 115.829 4.8279 4.792892       6.976427  
1 1 1 9   -4  8  o 75.325  2.2271 56.883  3.3551  56.624  4.7388  57.142  4.7508  75.153  3.1528 75.496  3.1464 -0.3433685     4.454157  
1 1 1 9   -4  9  o 88.278  2.6094 77.551  4.5715  84.031  7.0073  72.749  6.0320  91.443  3.8315 85.114  3.5435 6.329506       5.218896  
1 1 1 9   -4  10 o 11.914  0.5392 1.3367  0.1237  1.7394  0.2133  1.1327  0.1518  13.187  0.8088 10.642  0.7134 2.545153       1.078465  
1 1 1 9   -3  0  o 289.761 8.6186 848.021 49.910  831.055 69.023  866.613 72.256  286.765 12.035 292.757 12.341 -5.991730      17.23728  
1 1 1 9   -3  1  o 170.368 5.0219 290.993 17.091  300.063 24.910  282.926 23.494  172.862 7.2052 167.873 6.9974 4.988831       10.04386  
1 1 1 9   -3  2  o 112.340 3.3086 126.417 7.4317  128.076 10.658  124.847 10.368  113.055 4.7135 111.624 4.6443 1.430634       6.617112  
1 1 1 9   -3  3  o 105.874 3.1189 112.307 6.6035  113.453 9.4247  111.203 9.2550  106.404 4.4288 105.345 4.3927 1.058510       6.237764  
1 1 1 9   -3  4  o 109.241 4.5742 116.497 9.7693  136.105 15.982  104.801 12.344  116.334 6.8692 102.148 6.0421 14.18547       9.148414  
1 1 1 9   -3  5  o 38.576  1.1858 14.665  0.9044  13.520  1.1765  16.320  1.4139  36.762  1.6001 40.389  1.7504 -3.626549      2.371560  
1 1 1 9   -3  6  o 236.483 7.0648 569.373 33.409  563.021 46.770  575.991 47.740  235.156 9.9445 237.809 10.037 -2.653442      14.12956  
1 1 1 9   -3  7  o 48.147  1.7338 23.429  1.6005  24.001  2.0101  22.437  2.6454  48.968  2.0525 47.325  2.7950 1.642109       3.467653  
1 1 1 9   -3  8  o 103.338 3.0498 107.164 6.2959  110.446 9.1723  104.241 8.6575  104.825 4.3751 101.852 4.2500 2.972496       6.099523  
1 1 1 9   -3  9  o 91.660  2.7068 84.277  4.9546  87.385  7.2516  81.555  6.7853  93.235  3.8889 90.086  3.7660 3.148933       5.413565  
1 1 1 9   -3  10 o 56.819  2.0814 31.054  2.1118  35.394  4.1501  29.538  2.4531  59.346  3.4965 54.293  2.2592 5.053768       4.162857  
1 1 1 9   -2  0  o 188.377 7.8682 0.0000  0.0000  ?       ?       356.513 29.644  ?       ?      188.377 7.8682 ?              ?         
1 1 1 9   -2  1  o 304.934 9.0847 942.484 55.394  953.304 79.270  932.157 77.440  306.618 12.927 303.250 12.768 3.368988       18.16939  
1 1 1 9   -2  2  f 99.536  2.9342 98.442  5.8048  106.154 8.8232  92.557  7.7079  102.940 4.2856 96.132  4.0090 6.808060       5.868452  
1 1 1 9   -2  3  o 274.881 8.1847 766.674 44.992  772.015 64.126  761.496 63.143  275.807 11.625 273.956 11.524 1.850677       16.36932  
1 1 1 9   -2  4  o 81.602  3.4180 64.369  5.4205  76.975  9.0521  57.322  6.7681  87.588  5.1674 75.616  4.4753 11.97240       6.835990  
1 1 1 9   -2  5  o 75.949  2.2412 57.762  3.4039  58.378  4.8592  57.168  4.7697  76.346  3.1823 75.552  3.1566 0.7943344      4.482309  
1 1 1 9   -2  6  o 100.725 2.9703 101.805 5.9836  101.375 8.4329  102.240 8.4916  100.511 4.1950 100.938 4.2063 -0.4269638     5.940615  
1 1 1 9   -2  7  o 112.140 3.3111 125.985 7.4071  132.097 10.958  120.843 10.051  114.624 4.7800 109.657 4.5830 4.967278       6.622108  
1 1 1 9   -2  8  f 90.844  2.7259 82.877  4.9521  82.599  6.9467  83.164  7.0614  90.691  3.8299 90.996  3.8801 -0.3047028     5.451851  
1 1 1 9   -2  9  f 109.072 3.2417 119.812 7.0693  122.356 10.154  117.419 9.8481  110.191 4.6075 107.953 4.5613 2.237816       6.483366  
1 1 1 9   -2  10 o 36.327  1.0751 13.053  0.7736  14.309  1.1979  12.154  1.0132  37.807  1.5842 34.847  1.4538 2.960640       2.150182  
1 1 1 9   -1  0  o 376.344 15.929 0.0000  0.0000  ?       ?       1445.40 119.898 ?       ?      376.344 15.929 ?              ?         
1 1 1 9   -1  1  o 149.117 4.4017 221.524 13.055  238.077 19.755  208.692 17.394  154.010 6.4137 144.224 6.0303 9.786255       8.803392  
1 1 1 9   -1  2  o 227.057 6.7348 519.163 30.524  539.285 44.884  501.851 41.633  231.098 9.7111 223.015 9.3340 8.082718       13.46961  
1 1 1 9   -1  3  o 72.451  3.0215 52.548  4.3782  52.548  4.3782  ?       ?       72.451  3.0215 ?       ?      ?              ?         
1 1 1 9   -1  4  o 216.818 9.2348 459.619 38.623  563.217 65.995  405.652 47.633  234.163 14.092 199.473 11.940 34.69066       18.46969  
1 1 1 9   -1  5  o 121.950 5.1124 148.316 12.355  162.567 19.089  138.041 16.208  126.888 7.5218 117.011 6.9260 9.877380       10.22479  
1 1 1 9   -1  6  o 155.429 4.6094 243.334 14.309  252.152 20.910  235.568 19.623  158.051 6.6151 152.806 6.4209 5.244400       9.218851  
1 1 1 9   -1  7  o 99.351  2.9568 99.079  5.8722  100.967 8.4664  97.328  8.1517  100.258 4.2223 98.443  4.1403 1.814751       5.913520  
1 1 1 9   -1  8  o 139.826 4.1495 196.465 11.547  209.717 17.398  186.032 15.438  143.968 6.0424 135.684 5.6888 8.283264       8.299004  
1 1 1 9   -1  9  o 83.073  2.4542 68.920  4.0586  73.409  6.1033  65.362  5.4342  85.472  3.5704 80.673  3.3681 4.798790       4.908303  
1 1 1 9   -1  10 f 88.308  2.6119 77.876  4.5855  83.790  6.9586  73.337  6.0963  91.230  3.8138 85.385  3.5699 5.844879       5.223876  
1 1 1 9   -1  11 o 66.256  1.9723 43.583  2.5891  47.629  4.0033  40.673  3.3946  68.859  2.9069 63.654  2.6665 5.204170       3.944654  
1 1 1 9   0   0  o 132.189 3.8947 174.840 10.279  181.445 15.080  169.107 14.048  134.510 5.6054 129.869 5.4086 4.641129       7.789311  
1 1 1 9   0   1  o 178.216 5.2791 318.191 18.759  334.295 27.872  304.856 25.363  182.298 7.6446 174.133 7.2827 8.164154       10.55825  
1 1 1 9   0   2  f 198.002 5.8697 393.288 23.160  415.767 34.571  374.984 31.195  203.072 8.5121 192.932 8.0845 10.13991       11.73945  
1 1 1 9   0   3  o 116.295 4.8531 135.655 11.288  135.655 11.288  ?       ?       116.295 4.8531 ?       ?      ?              ?         
1 1 1 9   0   4  o 166.025 4.9151 275.844 16.236  295.532 24.514  260.461 21.669  171.229 7.1584 160.821 6.7371 10.40790       9.830119  
1 1 1 9   0   5  o 247.356 10.746 632.526 52.690  691.657 81.243  589.599 69.222  256.775 15.820 237.936 14.546 18.83955       21.49109  
1 1 1 9   0   6  o 138.444 5.8365 194.516 16.147  199.599 23.429  189.917 22.283  140.137 8.3594 136.751 8.1474 3.385712       11.67303  
1 1 1 9   0   7  o 92.744  2.7338 86.098  5.0584  90.199  7.4762  82.636  6.8696  94.766  3.9445 90.722  3.7861 4.044304       5.467539  
1 1 1 9   0   8  o 85.577  2.5260 73.442  4.3178  75.940  6.3025  71.232  5.9273  86.940  3.6246 84.213  3.5192 2.727142       5.052032  
1 1 1 9   0   9  o 57.793  1.7112 33.355  1.9726  35.159  2.9222  31.845  2.6737  59.220  2.4672 56.366  2.3718 2.854664       3.422377  
1 1 1 9   0   10 o 91.273  2.6995 82.959  4.8836  90.881  7.5392  77.231  6.4102  94.958  3.9698 87.588  3.6592 7.369217       5.398997  
1 1 1 9   0   11 o 86.598  2.5667 75.427  4.4399  77.979  6.4755  73.162  6.0994  87.970  3.6805 85.227  3.5783 2.742844       5.133306  
1 1 1 9   0   12 o 119.227 3.5582 142.516 8.4027  156.410 13.014  132.583 11.004  124.076 5.2443 114.378 4.8103 9.698051       7.116303  
1 1 1 9   0   13 o 60.752  2.2715 34.291  2.3569  42.945  5.0553  31.888  2.6642  65.156  3.8794 56.348  2.3640 8.807747       4.542960  
1 1 1 9   1   0  o 238.337 10.091 580.033 48.101  576.045 67.641  584.112 68.415  237.519 14.239 239.154 14.304 -1.635117      20.18275  
1 1 1 9   1   1  o 194.105 5.7466 377.323 22.203  402.186 33.414  357.666 29.712  199.753 8.3639 188.456 7.8829 11.29683       11.49329  
1 1 1 9   1   2  o 57.851  1.7095 33.363  1.9722  35.124  2.9275  31.899  2.6686  59.243  2.4708 56.460  2.3633 2.783039       3.419067  
1 1 1 9   1   3  o 245.303 7.3171 610.084 35.840  632.836 52.525  590.262 49.026  249.507 10.526 241.100 10.167 8.407623       14.63429  
1 1 1 9   1   4  o 70.408  2.0840 49.304  2.9192  52.944  4.4109  46.467  3.8939  72.701  3.0336 68.115  2.8583 4.585434       4.168075  
1 1 1 9   1   5  o 222.736 6.6720 503.144 29.588  535.203 44.450  477.636 39.649  228.944 9.7076 216.528 9.1557 12.41576       13.34405  
1 1 1 9   1   6  o 58.157  1.7272 33.433  1.9879  36.841  3.0925  31.033  2.5951  60.646  2.5496 55.668  2.3309 4.978298       3.454490  
1 1 1 9   1   7  o 188.426 8.1880 362.445 30.295  415.010 48.730  329.330 38.677  198.827 12.254 178.024 10.863 20.80272       16.37594  
1 1 1 9   1   8  o 23.356  1.0829 5.4527  0.5047  5.3579  0.6886  5.5628  0.7419  23.137  1.4881 23.574  1.5736 -0.4371376     2.165743  
1 1 1 9   1   9  o 39.893  1.1876 15.911  0.9465  16.451  1.3780  15.428  1.3023  40.532  1.6999 39.254  1.6589 1.278507       2.375218  
1 1 1 9   1   10 o 44.352  1.3138 19.500  1.1558  21.282  1.7771  18.194  1.5217  46.087  1.9279 42.618  1.7853 3.469193       2.627573  
1 1 1 9   1   11 o 67.400  1.9937 45.123  2.6633  49.436  4.1120  42.005  3.4956  70.130  2.9317 64.670  2.7026 5.460236       3.987357  
1 1 1 9   1   12 o 77.899  2.3100 60.427  3.5671  65.898  5.5008  56.458  4.6859  80.887  3.4003 74.911  3.1276 5.976593       4.619955  
1 1 1 9   1   13 o 54.612  1.6192 29.727  1.7571  32.004  2.6739  27.997  2.3309  56.429  2.3693 52.796  2.2075 3.633621       3.238303  
1 1 1 9   1   14 o 48.784  1.4527 23.461  1.3956  26.456  2.2193  21.503  1.7949  51.296  2.1632 46.271  1.9395 5.025562       2.905393  
1 1 1 9   1   15 o 28.575  0.8632 8.1060  0.4894  8.8010  0.7514  7.5941  0.6449  29.625  1.2681 27.525  1.1714 2.100351       1.726392  
1 1 1 9   2   0  o 85.970  2.5299 73.797  4.3397  77.134  6.4078  70.970  5.8983  87.757  3.6509 84.183  3.5032 3.573860       5.059835  
1 1 1 9   2   1  o 130.579 5.4601 170.903 14.198  181.527 21.299  162.406 19.048  134.183 7.9366 126.975 7.5008 7.208420       10.92023  
1 1 1 9   2   2  f 206.638 8.7758 436.896 36.267  439.052 51.513  434.776 51.069  207.135 12.435 206.141 12.387 0.9931183      17.55165  
1 1 1 9   2   3  o 214.423 6.4033 464.942 27.383  488.488 40.611  445.313 37.079  219.311 9.2588 209.535 8.8479 9.776047       12.80666  
1 1 1 9   2   4  o 59.373  1.7510 34.956  2.0636  38.008  3.1609  32.690  2.7242  61.606  2.5654 57.140  2.3839 4.466618       3.502024  
1 1 1 9   2   5  o 60.884  1.7947 37.024  2.1806  38.633  3.2141  35.652  2.9682  62.104  2.5877 59.664  2.4874 2.439892       3.589339  
1 1 1 9   2   6  o 55.899  1.6501 30.854  1.8244  34.236  2.8461  28.495  2.3770  58.458  2.4343 53.340  2.2282 5.117451       3.300104  
1 1 1 9   2   7  o 50.831  1.5077 25.658  1.5220  27.704  2.3240  24.121  2.0139  52.587  2.2097 49.075  2.0518 3.511806       3.015409  
1 1 1 9   2   8  o 35.310  1.0557 12.198  0.7322  13.954  1.1769  11.089  0.9353  37.334  1.5762 33.285  1.4050 4.049171       2.111488  
1 1 1 9   2   9  o 63.689  1.8821 40.380  2.3821  43.548  3.6235  37.969  3.1611  65.864  2.7508 61.515  2.5694 4.348785       3.764123  
1 1 1 9   2   10 o 42.705  1.7978 18.033  1.5181  20.081  2.3719  16.612  1.9758  44.721  2.6519 40.688  2.4280 4.032780       3.595525  
1 1 1 9   2   11 o 29.038  1.2451 8.4470  0.7231  8.5035  1.0230  8.3906  1.0222  29.135  1.7556 28.940  1.7660 0.1944504      2.490216  
1 1 1 9   2   12 o 137.311 4.1411 192.395 11.314  205.456 17.068  182.156 15.112  141.328 6.0384 133.294 5.6685 8.034210       8.282168  
1 1 1 9   2   13 o 27.229  0.8448 7.1678  0.4461  8.4677  0.7484  6.4511  0.5557  29.075  1.2870 25.383  1.0946 3.691164       1.689501  
1 1 1 9   2   14 o 56.694  1.6894 31.940  1.8927  35.373  2.9634  29.575  2.4598  59.207  2.5026 54.181  2.2700 5.026398       3.378740  
1 1 1 9   2   15 o 24.564  0.7667 6.0402  0.3758  6.1624  0.5530  5.9353  0.5122  24.793  1.1153 24.336  1.0523 0.4576435      1.533409  
1 1 1 9   2   16 o 16.022  0.8313 2.1963  0.1941  3.1715  0.5305  2.0455  0.2086  17.753  1.4940 14.291  0.7297 3.461747       1.662685  
1 1 1 9   2   17 o 44.028  1.3241 19.636  1.1658  19.580  1.6363  19.694  1.6615  43.968  1.8608 44.088  1.8843 -0.1199112     2.648200  
1 1 1 9   2   18 o 25.775  0.9978 6.3049  0.4579  7.6040  0.9141  5.8697  0.5290  27.393  1.6685 24.158  1.0949 3.234674       1.995665  
1 1 1 9   3   0  o 214.257 6.3599 464.129 27.246  457.629 38.035  470.981 39.050  212.731 8.9396 215.783 9.0484 -3.051605      12.71971  
1 1 1 9   3   1  o 80.280  2.3647 64.433  3.7907  66.794  5.5531  62.374  5.1872  81.652  3.4005 78.909  3.2868 2.742981       4.729327  
1 1 1 9   3   2  o 178.506 5.3041 321.628 18.916  330.430 27.522  313.747 26.042  180.790 7.6116 176.222 7.3890 4.568176       10.60820  
1 1 1 9   3   3  o 100.691 4.2102 101.914 8.4612  106.173 12.457  98.266  11.529  102.623 6.0692 98.758  5.8370 3.865082       8.420493  
1 1 1 9   3   4  o 173.560 7.3965 307.909 25.576  326.103 38.242  293.186 34.401  178.052 10.739 169.068 10.174 8.983978       14.79291  
1 1 1 9   3   5  o 30.358  0.9168 9.0735  0.5501  10.162  0.8618  8.3248  0.7146  31.870  1.3521 28.846  1.2386 3.023731       1.833655  
1 1 1 9   3   6  o 100.963 2.9813 102.377 6.0101  106.189 8.8099  99.058  8.2198  102.706 4.2889 99.220  4.1422 3.486069       5.962605  
1 1 1 9   3   7  o 64.445  1.9123 41.271  2.4452  44.620  3.7509  38.796  3.2245  66.689  2.8122 62.200  2.5921 4.489025       3.824585  
1 1 1 9   3   8  o 89.416  2.6445 80.392  4.7240  82.818  6.8791  78.227  6.4987  90.682  3.7930 88.150  3.6862 2.532288       5.289073  
1 1 1 9   3   9  o 93.634  2.7743 87.555  5.1550  95.169  7.9049  81.921  6.7997  97.111  4.0700 90.157  3.7710 6.954651       5.548499  
1 1 1 9   3   10 o 13.757  0.5865 1.4892  0.1415  2.9074  0.3036  1.0959  0.1599  17.047  0.8904 10.467  0.7637 6.580279       1.173088  
1 1 1 9   3   11 o 68.797  2.0339 47.124  2.7767  51.261  4.2595  44.066  3.6616  71.382  2.9836 66.211  2.7651 5.171127       4.067879  
1 1 1 9   3   12 o 33.683  1.0176 11.344  0.6843  11.733  1.0048  11.008  0.9344  34.219  1.4682 33.147  1.4095 1.071857       2.035235  
1 1 1 9   3   13 o 56.771  1.6947 31.825  1.8929  35.885  3.0198  29.197  2.4294  59.673  2.5303 53.868  2.2550 5.804577       3.389303  
1 1 1 9   3   14 o 12.460  0.7728 1.5637  0.1916  1.7023  0.2667  1.4159  0.2754  13.035  1.0231 11.885  1.1584 1.150144       1.545528  
1 1 1 9   3   15 o 66.653  2.8901 45.623  3.8094  50.521  5.9452  42.211  4.9617  69.521  4.2759 63.785  3.8894 5.735168       5.780167  
1 1 1 9   3   16 o 48.591  2.0512 0.0000  0.0000  ?       ?       23.930  1.9934  ?       ?      48.591  2.0512 ?              ?         
1 1 1 9   3   17 o 34.176  1.0349 11.729  0.7039  12.385  1.0590  11.210  0.9422  35.016  1.5122 33.336  1.4131 1.680717       2.069710  
1 1 1 9   3   18 o 23.033  1.0410 5.3370  0.4796  5.3370  0.4796  ?       ?       23.033  1.0410 ?       ?      ?              ?         
1 1 1 9   3   19 o 25.559  0.8180 6.5953  0.4179  6.7409  0.5862  6.4447  0.5960  25.851  1.1338 25.267  1.1794 0.5834522      1.635950  
1 1 1 9   3   20 o 3.6500  1.4624 0.0000  0.0000  ?       ?       0.0673  0.1621  ?       ?      3.6500  1.4624 ?              ?         
1 1 1 9   4   0  o 104.999 3.0951 110.477 6.4929  113.827 9.4465  107.478 8.9391  106.501 4.4349 103.498 4.3185 3.003532       6.190154  
1 1 1 9   4   1  o 243.927 7.3105 607.194 35.624  624.749 51.879  591.529 49.005  247.180 10.494 240.675 10.181 6.505432       14.62106  
1 1 1 9   4   2  o 211.853 7.9007 455.457 30.893  445.644 36.987  478.101 56.185  209.235 8.8386 214.472 13.098 -5.237381      15.80148  
1 1 1 9   4   3  f 39.865  1.1833 15.746  0.9363  17.153  1.4347  14.702  1.2357  41.400  1.7327 38.330  1.6119 3.069645       2.366556  
1 1 1 9   4   4  o 83.921  2.4737 70.244  4.1310  75.017  6.2296  66.497  5.5191  86.440  3.6034 81.402  3.3900 5.037743       4.947380  
1 1 1 9   4   5  o 36.681  1.1081 12.996  0.7907  15.481  1.3163  11.594  0.9890  39.326  1.6736 34.037  1.4529 5.289528       2.216203  
1 1 1 9   4   6  o 18.668  0.7337 3.5077  0.2630  3.4087  0.4349  3.5648  0.3303  18.457  1.1782 18.878  0.8747 -0.4204788     1.467429  
1 1 1 9   4   7  o 101.825 4.2995 105.390 8.7461  102.462 12.029  108.674 12.739  100.353 5.9935 103.298 6.1662 -2.945694      8.599033  
1 1 1 9   4   8  o 74.181  3.1118 55.481  4.6085  57.604  6.7657  53.643  6.2945  75.488  4.4813 72.874  4.3188 2.613869       6.223644  
1 1 1 9   4   9  o 62.172  2.2225 39.525  2.6945  42.291  3.5203  35.611  4.1872  64.889  2.7125 59.455  3.5214 5.433960       4.444981  
1 1 1 9   4   10 o 78.563  2.3581 60.302  3.6131  70.372  5.9554  54.436  4.5453  83.562  3.5634 73.565  3.0893 9.996803       4.716131  
1 1 1 9   4   11 o 35.372  1.0652 12.404  0.7468  13.495  1.1523  11.614  0.9806  36.696  1.5701 34.048  1.4400 2.647957       2.130455  
1 1 1 9   4   12 f 92.253  2.8072 84.950  5.0903  95.298  8.1437  78.315  6.5213  96.677  4.2118 87.829  3.7125 8.848175       5.614442  
1 1 1 9   4   13 o 23.686  0.7605 5.3373  0.3446  6.5960  0.6020  4.7235  0.4204  25.654  1.1732 21.717  0.9678 3.936907       1.520908  
1 1 1 9   4   14 o 57.644  1.7377 33.397  1.9907  35.955  3.0272  31.448  2.6423  59.547  2.5418 55.741  2.3702 3.806278       3.475438  
1 1 1 9   4   15 o 59.986  1.8050 36.473  2.1565  38.704  3.2319  34.683  2.8952  61.599  2.6234 58.372  2.4799 3.226566       3.609996  
1 1 1 9   4   16 o 20.237  0.6854 4.1155  0.2765  4.0365  0.4052  4.1844  0.3784  20.051  1.0104 20.422  0.9264 -0.3703613     1.370809  
1 1 1 9   4   17 o 6.3860  1.0174 0.0000  0.0000  ?       ?       0.4099  0.1299  ?       ?      6.3860  1.0174 ?              ?         
1 1 1 9   4   18 o 24.774  0.9554 6.1939  0.4511  6.1545  0.5584  6.2679  0.7656  24.705  1.1301 24.843  1.5408 -0.1381664     1.910823  
1 1 1 9   4   19 o 12.258  0.7015 1.4633  0.1665  1.3255  0.2069  1.7160  0.2804  11.476  0.9016 13.039  1.0750 -1.563552      1.403084  
1 1 1 9   4   20 o 23.443  0.8341 5.5830  0.3902  5.8834  0.5442  5.2654  0.5596  24.107  1.1288 22.780  1.2282 1.326796       1.668185  
1 1 1 9   4   22 o 17.097  0.9302 0.0000  0.0000  ?       ?       2.9640  0.3181  ?       ?      17.097  0.9302 ?              ?         
1 1 1 9   5   0  o 153.773 4.5534 238.408 13.992  244.784 20.308  232.648 19.305  155.710 6.5210 151.837 6.3570 3.873184       9.106850  
1 1 1 9   5   1  o 21.195  0.6906 4.4939  0.2927  4.4615  0.4164  4.5255  0.4115  21.120  0.9859 21.271  0.9673 -0.1508980     1.381186  
1 1 1 9   5   2  o 125.810 5.2587 159.474 13.232  159.474 13.232  ?       ?       125.810 5.2587 ?       ?      ?              ?         
1 1 1 9   5   3  o 78.118  2.3016 60.735  3.5725  65.487  5.4391  57.129  4.7378  80.774  3.3668 75.462  3.1392 5.312035       4.603245  
1 1 1 9   5   4  o 70.946  2.0924 50.325  2.9610  52.740  4.3853  48.301  4.0142  72.500  3.0244 69.392  2.8924 3.108246       4.184813  
1 1 1 9   5   5  f 76.589  2.2649 58.418  3.4471  63.113  5.2456  54.849  4.5732  79.264  3.3090 73.914  3.0936 5.350090       4.529865  
1 1 1 9   5   6  o 76.471  2.2655 58.556  3.4545  61.431  5.1284  56.167  4.6741  78.174  3.2801 74.767  3.1257 3.406471       4.530914  
1 1 1 9   5   7  o 29.781  0.8961 8.7748  0.5290  9.6181  0.8165  8.1647  0.6944  30.999  1.3170 28.562  1.2157 2.436152       1.792274  
1 1 1 9   5   8  o 112.583 3.3495 127.962 7.5191  134.520 11.170  122.529 10.167  115.175 4.8493 109.991 4.6219 5.183327       6.699096  
1 1 1 9   5   10 o 9.2616  0.8287 0.0000  0.0000  ?       ?       0.8583  0.1535  ?       ?      9.2616  0.8287 ?              ?         
1 1 1 9   5   11 f 96.062  2.8717 93.006  5.4760  100.861 8.3820  87.157  7.2329  99.506  4.2118 92.618  3.9047 6.887627       5.743343  
1 1 1 9   5   12 o 40.617  1.5192 16.380  1.1299  17.176  2.0888  16.051  1.3434  41.252  2.5317 39.982  1.6800 1.270893       3.038417  
1 1 1 9   5   13 o 67.456  2.9089 46.448  3.8852  50.940  6.0259  43.252  5.0827  70.116  4.2971 64.797  3.9220 5.318680       5.817859  
1 1 1 9   5   14 o 73.853  3.2536 57.173  4.7692  61.905  7.3014  53.651  6.2986  76.332  4.7827 71.375  4.4123 4.957436       6.507120  
1 1 1 9   5   15 o 18.366  1.1785 3.5722  0.4011  2.9214  0.6760  3.9258  0.4983  16.974  1.9913 19.758  1.2609 -2.784599      2.356960  
1 1 1 9   5   16 o 14.260  0.7068 1.8939  0.1903  1.6273  0.2279  2.5067  0.3455  12.733  0.8950 15.788  1.0943 -3.055335      1.413697  
1 1 1 9   5   17 o 24.918  0.8003 6.2257  0.3953  6.4920  0.6055  6.0279  0.5219  25.369  1.1935 24.467  1.0665 0.9021969      1.600539  
1 1 1 9   5   18 o 9.3080  0.5841 0.8738  0.1080  0.8397  0.1604  0.9021  0.1461  9.1380  0.8779 9.4779  0.7708 -0.3398685     1.168227  
1 1 1 9   5   19 o 19.132  0.6702 3.6792  0.2527  3.7480  0.3941  3.6312  0.3293  19.272  1.0224 18.993  0.8668 0.2785339      1.340379  
1 1 1 9   5   20 o 11.862  0.5609 1.4296  0.1317  1.3115  0.1958  1.5272  0.1780  11.404  0.8584 12.321  0.7223 -0.9173307     1.121855  
1 1 1 9   5   21 o 11.433  0.7001 1.3514  0.1571  1.5622  0.2152  1.1112  0.2298  12.425  0.8660 10.442  1.1002 1.983734       1.400163  
1 1 1 9   5   22 o 6.1569  1.0463 0.3522  0.1247  0.2225  0.1506  0.6346  0.2223  4.6311  1.4590 7.6826  1.5001 -3.051558      2.092569  
1 1 1 9   5   23 o 13.984  0.7265 1.9732  0.2008  2.3179  0.3146  1.7359  0.2609  14.984  1.0497 12.984  1.0048 1.999711       1.453083  
1 1 1 9   5   24 o 10.649  1.6986 0.0000  0.0000  ?       ?       1.2400  0.3618  ?       ?      10.649  1.6986 ?              ?         
1 1 1 9   6   0  o 127.190 3.7605 162.814 9.5571  167.323 13.881  158.750 13.178  128.849 5.3866 125.530 5.2488 3.319527       7.521019  
1 1 1 9   6   1  o 58.237  1.7161 33.943  1.9973  34.832  2.8929  33.133  2.7611  58.964  2.4531 57.510  2.4005 1.453297       3.432204  
1 1 1 9   6   2  o 121.649 3.6028 148.798 8.7404  156.251 12.964  142.587 11.835  124.406 5.2104 118.892 4.9771 5.514633       7.205499  
1 1 1 9   6   3  o 19.978  0.6413 3.9227  0.2531  4.4391  0.3972  3.5695  0.3285  21.066  0.9428 18.891  0.8695 2.175014       1.282538  
1 1 1 9   6   4  o 21.087  0.6840 4.2325  0.2797  5.3604  0.4718  3.6214  0.3473  23.147  1.0191 19.026  0.9126 4.120914       1.367935  
1 1 1 9   6   5  o 79.674  2.3603 63.774  3.7583  65.230  5.4409  62.446  5.1975  80.537  3.3779 78.810  3.2975 1.726601       4.720530  
1 1 1 9   6   6  o 104.779 3.1062 110.811 6.5034  113.790 9.4411  108.122 8.9712  106.103 4.4490 103.454 4.3358 2.648506       6.212346  
1 1 1 9   6   7  o 91.984  2.7249 84.991  4.9956  89.678  7.4483  81.159  6.7351  94.258  3.9510 89.710  3.7538 4.548058       5.449876  
1 1 1 9   6   9  o 36.885  1.1081 13.616  0.8163  13.921  1.1916  13.347  1.1206  37.272  1.5985 36.499  1.5351 0.7729340      2.216253  
1 1 1 9   6   10 o 25.105  0.7880 6.1498  0.3869  7.0630  0.6313  5.6007  0.4896  26.557  1.1886 23.653  1.0349 2.904257       1.575947  
1 1 1 9   6   11 o 67.944  2.0240 46.502  2.7423  48.853  4.0708  44.549  3.7105  69.493  2.9289 66.395  2.7943 3.098076       4.048026  
1 1 1 9   6   12 o 51.654  1.5463 26.688  1.5855  28.740  2.4251  25.156  2.0954  53.355  2.2726 49.953  2.0974 3.402386       3.092554  
1 1 1 9   6   13 f 73.133  2.2225 54.707  3.2442  56.871  4.7734  52.849  4.4225  74.437  3.2063 71.829  3.0785 2.608124       4.444976  
1 1 1 9   6   14 o 3.0902  1.2766 0.0261  0.1281  0.0261  0.1281  ?       ?       3.0902  1.2766 ?       ?      ?              ?         
1 1 1 9   6   15 o 48.693  1.8942 22.955  1.5874  27.511  3.3256  21.610  1.8065  51.284  3.2423 46.101  1.9593 5.183117       3.788330  
1 1 1 9   6   16 o 3.1415  1.2717 0.0000  0.0000  ?       ?       0.0414  0.1243  ?       ?      3.1415  1.2717 ?              ?         
1 1 1 9   6   17 o 22.989  0.8972 5.3850  0.4089  6.0063  0.5677  4.7149  0.5896  24.398  1.1633 21.580  1.3661 2.818001       1.794305  
1 1 1 9   6   19 o 16.744  1.0410 2.2379  0.2078  3.7507  0.7388  2.1080  0.2165  19.010  1.9431 14.478  0.7477 4.531405       2.082030  
1 1 1 9   6   20 o 5.4082  1.5333 0.1578  0.1599  0.3285  0.5305  0.1407  0.1677  6.6870  2.6576 4.1295  1.5300 2.557472       3.066560  
1 1 1 9   6   21 o 15.609  1.1002 0.0000  0.0000  ?       ?       2.4849  0.3434  ?       ?      15.609  1.1002 ?              ?         
1 1 1 9   6   22 o 6.9354  1.5279 0.0000  0.0000  ?       ?       0.5276  0.2062  ?       ?      6.9354  1.5279 ?              ?         
1 1 1 9   6   23 o 13.063  0.7133 1.6703  0.1805  1.4376  0.2238  2.1033  0.3053  11.846  0.9446 14.281  1.0690 -2.434627      1.426556  
1 1 1 9   6   24 o 5.0006  2.0830 0.1484  0.3454  0.1484  0.3454  ?       ?       5.0006  2.0830 ?       ?      ?              ?         
1 1 1 9   7   0  o 159.467 4.7564 257.844 15.145  267.363 22.188  249.540 20.725  162.174 6.8407 156.760 6.6103 5.414047       9.512706  
1 1 1 9   7   1  o 70.369  2.0753 49.540  2.9140  51.642  4.2995  47.753  3.9631  71.741  2.9965 68.997  2.8719 2.744194       4.150571  
1 1 1 9   7   2  o 75.228  2.2246 56.551  3.3351  59.931  4.9778  53.798  4.4925  77.251  3.2219 73.206  3.0684 4.045250       4.449193  
1 1 1 9   7   3  o 42.424  1.2695 17.683  1.0627  20.099  1.6777  16.064  1.3735  44.795  1.8726 40.053  1.7145 4.742321       2.538949  
1 1 1 9   7   4  o 76.936  2.2737 59.297  3.4889  62.209  5.1713  56.863  4.7267  78.654  3.2874 75.217  3.1421 3.437271       4.547472  
1 1 1 9   7   5  f 110.396 3.2814 122.673 7.2138  130.238 10.823  116.626 9.6766  113.405 4.7720 107.388 4.5054 6.016594       6.562816  
1 1 1 9   7   6  o 67.501  1.9956 45.586  2.6849  48.065  4.0007  43.554  3.6215  69.156  2.8925 65.846  2.7499 3.309570       3.991121  
1 1 1 9   7   7  o 39.903  1.6798 0.0000  0.0000  ?       ?       15.950  1.3406  ?       ?      39.903  1.6798 ?              ?         
1 1 1 9   7   8  o 58.560  1.7335 34.462  2.0302  34.475  2.8783  34.450  2.8641  58.570  2.4572 58.550  2.4459 0.1980209E-01  3.466968  
1 1 1 9   7   9  o 30.487  0.9403 9.3148  0.5731  9.1112  0.8151  9.5139  0.8060  30.157  1.3515 30.818  1.3077 -0.6610413     1.880579  
1 1 1 9   7   10 o 81.484  2.4316 67.303  3.9566  69.622  5.7909  65.272  5.4185  82.776  3.4979 80.192  3.3785 2.584824       4.863113  
1 1 1 9   7   11 o 66.825  1.9934 45.270  2.6626  46.165  3.8445  44.444  3.6913  67.449  2.8499 66.201  2.7879 1.247772       3.986764  
1 1 1 9   7   12 o 48.469  1.4506 23.699  1.4042  24.387  2.0524  23.094  1.9252  49.120  2.0892 47.818  2.0130 1.301876       2.901214  
1 1 1 9   7   13 o 29.862  0.9225 8.8864  0.5457  9.5092  0.8421  8.4353  0.7165  30.748  1.3693 28.975  1.2365 1.772783       1.844953  
1 1 1 9   7   14 o 54.869  1.6576 30.479  1.8041  33.105  2.7720  28.549  2.3762  56.849  2.4381 52.888  2.2465 3.961464       3.315234  
1 1 1 9   7   15 o 23.032  0.7716 5.3361  0.3519  5.3351  0.5368  5.3368  0.4659  23.021  1.1659 23.044  1.0110 -0.2271080E-01 1.543173  
1 1 1 9   7   16 o 18.769  0.6993 3.5098  0.2538  3.6834  0.4204  3.4103  0.3184  19.116  1.0996 18.422  0.8642 0.6943226      1.398564  
1 1 1 9   7   17 o 6.8247  1.6110 0.0000  0.0000  ?       ?       0.4941  0.2166  ?       ?      6.8247  1.6110 ?              ?         
1 1 1 9   7   18 o 12.657  0.7537 0.0000  0.0000  ?       ?       1.6109  0.1908  ?       ?      12.657  0.7537 ?              ?         
1 1 1 9   7   19 o 7.3861  0.7933 0.5379  0.1060  0.9495  0.1694  0.2731  0.1359  9.6967  0.8735 5.0755  1.3244 4.621126       1.586543  
1 1 1 9   7   20 o 13.701  0.8711 1.9001  0.2387  1.9001  0.2387  ?       ?       13.701  0.8711 ?       ?      ?              ?         
1 1 1 9   7   21 o 2.1339  1.0506 -0.3111 0.1556  -0.3111 0.1556  ?       ?       2.1339  1.0506 ?       ?      ?              ?         
1 1 1 9   7   22 o 11.741  0.7877 1.4228  0.1793  1.9253  0.2651  0.9996  0.2433  13.696  0.9679 9.7869  1.2431 3.908666       1.575489  
1 1 1 9   7   23 o 6.2725  1.5481 0.4163  0.2040  0.4511  0.4789  0.4086  0.2254  6.5409  2.5454 6.0042  1.7629 0.5366869      3.096265  
1 1 1 9   7   24 o 2.8008  1.2937 -0.1155 0.1703  -0.1155 0.1703  ?       ?       2.8008  1.2937 ?       ?      ?              ?         
1 1 1 9   8   0  o 15.723  0.5577 2.4553  0.1746  2.6507  0.2629  2.3012  0.2335  16.279  0.8074 15.168  0.7696 1.110806       1.115397  
1 1 1 9   8   1  o 60.771  2.1816 37.630  2.5638  39.391  3.2796  34.861  4.1114  62.664  2.6168 58.879  3.4914 3.785355       4.363192  
1 1 1 9   8   2  o 61.928  2.5981 38.294  3.1974  41.332  4.8641  35.983  4.2429  64.058  3.7966 59.797  3.5477 4.261417       5.196230  
1 1 1 9   8   3  o 66.678  2.7983 44.620  3.7178  47.229  5.5539  42.501  5.0045  68.422  4.0586 64.935  3.8535 3.486847       5.596541  
1 1 1 9   8   4  o 56.254  2.3599 31.293  2.6183  35.144  4.1380  28.722  3.3812  59.071  3.5026 53.437  3.1638 5.634315       4.719895  
1 1 1 9   8   5  o 37.093  1.5604 13.680  1.1501  14.805  1.7515  12.828  1.5248  38.418  2.2796 35.768  2.1315 2.649704       3.120872  
1 1 1 9   8   6  o 75.394  3.1736 57.554  4.7841  58.387  6.8625  56.765  6.6729  75.918  4.5197 74.870  4.4564 1.048271       6.347192  
1 1 1 9   8   7  o 43.239  1.8127 18.746  1.5641  19.597  2.3074  18.024  2.1275  44.139  2.6138 42.340  2.5124 1.799435       3.625471  
1 1 1 9   8   8  o 35.616  1.2951 12.789  0.8790  12.529  1.4813  12.931  1.0921  35.316  2.0971 35.916  1.5204 -0.5998230     2.590298  
1 1 1 9   8   9  o 97.819  3.6842 97.117  6.5883  104.317 12.239  94.179  7.8176  99.652  6.1408 95.987  4.0723 3.665276       7.368398  
1 1 1 9   8   10 o 56.753  1.6948 32.541  1.9233  32.726  2.7485  32.363  2.6923  56.907  2.4149 56.599  2.3784 0.3080292      3.389505  
1 1 1 9   8   11 o 23.650  1.0456 0.0000  0.0000  ?       ?       5.6079  0.4946  ?       ?      23.650  1.0456 ?              ?         
1 1 1 9   8   12 o 20.994  0.7023 4.3891  0.2911  4.6126  0.4540  4.2331  0.3794  21.441  1.0587 20.548  0.9231 0.8925552      1.404642  
1 1 1 9   8   13 o 50.988  1.5381 26.403  1.5642  27.545  2.3161  25.445  2.1210  51.976  2.2281 50.001  2.1210 1.974876       3.076189  
1 1 1 9   8   14 o 13.436  0.5966 1.7408  0.1556  2.1060  0.2610  1.5394  0.1939  14.484  0.9010 12.389  0.7824 2.094758       1.193288  
1 1 1 9   8   15 o 30.677  0.9589 9.3809  0.5795  10.328  0.9178  8.7530  0.7473  31.923  1.4374 29.432  1.2695 2.491405       1.917811  
1 1 1 9   8   17 o 2.7223  1.2079 0.0000  0.0000  ?       ?       -0.0461 0.1316  ?       ?      2.7223  1.2079 ?              ?         
1 1 1 9   8   18 o 19.416  1.0511 3.8193  0.4082  3.8193  0.4082  ?       ?       19.416  1.0511 ?       ?      ?              ?         
1 1 1 9   8   20 o 3.4793  1.4066 0.0000  0.0000  ?       ?       0.0604  0.1518  ?       ?      3.4793  1.4066 ?              ?         
1 1 1 9   8   21 o 3.3283  0.9539 0.0444  0.1010  -0.0145 0.1379  0.1126  0.1484  2.9043  1.2654 3.7524  1.4277 -0.8481152     1.907765  
1 1 1 9   8   23 o 3.7036  1.5920 0.0000  0.0000  ?       ?       0.0208  0.2127  ?       ?      3.7036  1.5920 ?              ?         
1 1 1 9   8   24 o 12.581  2.4246 1.9984  0.5883  1.9984  0.5883  ?       ?       12.581  2.4246 ?       ?      ?              ?         
1 1 1 9   9   0  o 108.549 3.2199 119.073 6.9901  118.597 9.8465  119.557 9.9250  108.333 4.5446 108.766 4.5626 -0.4331360     6.439722  
1 1 1 9   9   1  o 85.540  3.5871 73.676  6.1369  73.676  6.1369  ?       ?       85.540  3.5871 ?       ?      ?              ?         
1 1 1 9   9   2  o 119.924 3.5705 145.622 8.5503  150.976 12.522  140.945 11.704  121.957 5.1336 117.892 4.9638 4.064247       7.140939  
1 1 1 9   9   3  o 51.462  1.5214 26.294  1.5538  28.612  2.3825  24.578  2.0497  53.411  2.2303 49.512  2.0699 3.898415       3.042806  
1 1 1 9   9   4  o 57.086  1.6867 32.672  1.9246  32.014  2.6683  33.386  2.7787  56.489  2.3618 57.683  2.4086 -1.193768      3.373314  
1 1 1 9   9   5  o 88.970  2.6372 79.905  4.6905  78.408  6.5150  81.515  6.7584  88.113  3.6969 89.826  3.7619 -1.712982      5.274403  
1 1 1 9   9   6  o 51.480  1.5280 26.560  1.5709  25.647  2.1520  27.601  2.2985  50.538  2.1290 52.422  2.1923 -1.883240      3.055974  
1 1 1 9   9   7  o 80.890  2.4084 66.251  3.8960  66.631  5.5539  65.882  5.4665  81.114  3.4235 80.667  3.3883 0.4468613      4.816797  
1 1 1 9   9   8  o 45.678  1.3595 20.955  1.2409  21.433  1.8001  20.522  1.7130  46.171  1.9494 45.186  1.8955 0.9849167      2.719082  
1 1 1 9   9   9  o 45.116  1.3497 20.485  1.2173  20.713  1.7522  20.272  1.6924  45.355  1.9316 44.877  1.8855 0.4777565      2.699342  
1 1 1 9   9   11 o 25.538  0.8163 6.5442  0.4154  6.5914  0.6157  6.5048  0.5627  25.618  1.2017 25.457  1.1053 0.1602135      1.632654  
1 1 1 9   9   12 o 41.980  1.2690 17.835  1.0646  18.098  1.5401  17.595  1.4734  42.268  1.8218 41.693  1.7670 0.5750122      2.537959  
1 1 1 9   9   13 f 17.122  0.6466 2.7812  0.2082  3.4208  0.3777  2.5020  0.2495  18.449  1.0238 15.794  0.7900 2.654840       1.293130  
1 1 1 9   9   14 o 16.851  1.2799 3.1918  0.2865  2.5107  0.7509  3.3078  0.3099  15.558  2.4132 18.145  0.8539 -2.587312      2.559815  
1 1 1 9   9   15 o 17.309  0.6447 3.0291  0.2221  2.7984  0.3220  3.2385  0.3067  16.671  0.9656 17.948  0.8545 -1.276453      1.289397  
1 1 1 9   9   16 o 19.537  0.8343 3.8616  0.3253  4.2117  0.4660  3.5289  0.4542  20.407  1.1417 18.666  1.2167 1.741526       1.668530  
1 1 1 9   9   17 o 7.6155  0.6714 0.5859  0.1022  0.5978  0.1439  0.5738  0.1453  7.6948  0.9348 7.5362  0.9640 0.1586065      1.342853  
1 1 1 9   9   18 o 21.991  0.7554 4.6954  0.3166  5.6635  0.5562  4.2315  0.3850  23.549  1.1810 20.433  0.9422 3.116142       1.510771  
1 1 1 9   9   19 o 7.7152  0.9051 0.5204  0.1260  0.3581  0.1477  0.9544  0.2416  5.7900  1.3066 9.6403  1.2528 -3.850240      1.810150  
1 1 1 9   9   20 o 4.2835  1.1095 0.1276  0.1231  0.0464  0.1519  0.2828  0.2101  3.3762  1.3921 5.1907  1.7280 -1.814534      2.218990  
1 1 1 9   9   21 o 22.380  1.0487 5.2240  0.4642  5.9573  0.7252  4.7149  0.6043  23.643  1.5337 21.118  1.4307 2.524706       2.097453  
1 1 1 9   9   22 o 7.2036  1.0388 0.6177  0.1438  0.8009  0.1873  0.3539  0.2247  8.7808  1.0663 5.6265  1.7831 3.154336       2.077562  
1 1 1 9   9   23 o 5.7696  0.9391 0.3554  0.1195  0.6157  0.1740  0.1228  0.1645  7.6582  1.1361 3.8810  1.4957 3.777219       1.878260  
1 1 1 9   9   24 o 3.7870  1.8899 -1.2303 0.5861  -1.2303 0.5861  ?       ?       3.7870  1.8899 ?       ?      ?              ?         
1 1 1 9   10  0  f 127.131 5.4573 166.554 13.829  175.637 20.597  159.098 18.661  130.165 7.9120 124.097 7.5187 6.067215       10.91466  
1 1 1 9   10  1  o 84.938  3.0944 72.911  4.9491  72.791  6.0544  73.151  8.5923  84.996  3.5616 84.881  5.0614 0.1153641      6.188881  
1 1 1 9   10  2  o 90.762  2.6907 83.043  4.8830  84.177  7.0006  81.967  6.8145  91.360  3.8313 90.163  3.7790 1.196777       5.381389  
1 1 1 9   10  3  o 57.528  1.6999 33.209  1.9552  32.719  2.7243  33.729  2.8078  57.092  2.3859 57.964  2.4221 -0.8714256     3.399846  
1 1 1 9   10  4  o 141.797 4.2879 207.277 12.160  206.158 17.107  208.420 17.287  141.421 6.0483 142.173 6.0797 -0.7517395     8.575836  
1 1 1 9   10  5  o 46.677  1.3957 21.858  1.3025  21.329  1.8139  22.421  1.8715  46.095  1.9676 47.259  1.9800 -1.164204      2.791400  
1 1 1 9   10  6  o 79.922  2.3782 64.706  3.8008  63.981  5.3162  65.465  5.4361  79.470  3.3448 80.375  3.3817 -0.9049911     4.756437  
1 1 1 9   10  7  o 41.389  1.2346 17.213  1.0219  17.214  1.4527  17.212  1.4378  41.388  1.7550 41.389  1.7369 -0.4081726E-03 2.469187  
1 1 1 9   10  8  o 65.850  1.9758 43.869  2.5941  45.874  3.8531  42.207  3.5082  67.195  2.8671 64.505  2.7194 2.690666       3.951606  
1 1 1 9   10  9  o 72.414  2.2096 53.551  3.1894  56.133  4.7477  51.427  4.3056  73.950  3.2101 70.878  3.0373 3.071472       4.419251  
1 1 1 9   10  10 o 20.608  0.9376 0.0000  0.0000  ?       ?       4.2583  0.3864  ?       ?      20.608  0.9376 ?              ?         
1 1 1 9   10  11 o 38.658  1.1728 15.098  0.9059  15.323  1.3146  14.894  1.2500  38.925  1.6887 38.392  1.6279 0.5330467      2.345568  
1 1 1 9   10  12 f 3.7706  1.3541 0.0000  0.0000  ?       ?       0.1205  0.1303  ?       ?      3.7706  1.3541 ?              ?         
1 1 1 9   10  13 o 3.2629  1.3038 0.0000  0.0000  ?       ?       0.0539  0.1283  ?       ?      3.2629  1.3038 ?              ?         
1 1 1 9   10  14 o 17.534  0.6893 3.1200  0.2368  2.9665  0.3693  3.2270  0.3085  17.152  1.0767 17.916  0.8608 -0.7639256     1.378516  
1 1 1 9   10  15 o 22.674  0.7624 5.1526  0.3417  5.4361  0.5309  4.9521  0.4464  23.189  1.1448 22.160  1.0073 1.029165       1.524857  
1 1 1 9   10  16 o 20.216  0.7115 3.8660  0.2724  4.9708  0.4894  3.3698  0.3280  22.153  1.1045 18.280  0.8971 3.873678       1.422908  
1 1 1 9   10  17 o 8.5094  0.9322 0.0000  0.0000  ?       ?       0.7333  0.1586  ?       ?      8.5094  0.9322 ?              ?         
1 1 1 9   10  18 o 21.633  0.7638 4.6316  0.3192  5.2983  0.5386  4.2708  0.3962  22.758  1.1834 20.509  0.9660 2.248543       1.527651  
1 1 1 9   10  19 o 6.5605  1.3416 0.0000  0.0000  ?       ?       0.4647  0.1699  ?       ?      6.5605  1.3416 ?              ?         
1 1 1 9   10  20 o 17.020  0.6792 2.9159  0.2261  3.2148  0.3665  2.7323  0.2873  17.678  1.0366 16.362  0.8778 1.315969       1.358354  
1 1 1 9   10  21 o 6.8357  0.9172 0.4853  0.1255  0.9250  0.1941  0.1697  0.1644  9.4525  1.0266 4.2189  1.5204 5.233588       1.834498  
1 1 1 9   10  22 o 5.1430  1.5773 0.2944  0.1776  0.2944  0.1776  ?       ?       5.1430  1.5773 ?       ?      ?              ?         
1 1 1 9   10  23 o 6.7383  1.4216 0.5114  0.1856  0.5114  0.1856  ?       ?       6.7383  1.4216 ?       ?      ?              ?         
1 1 1 9   11  0  o 5.0303  1.3279 0.0000  0.0000  ?       ?       0.2625  0.1356  ?       ?      5.0303  1.3279 ?              ?         
1 1 1 9   11  1  o 22.712  0.7182 5.0926  0.3226  5.6152  0.5033  4.7281  0.4203  23.687  1.0624 21.737  0.9667 1.950085       1.436372  
1 1 1 9   11  2  o 45.119  1.3365 20.371  1.2039  19.683  1.6451  21.166  1.7666  44.302  1.8567 45.936  1.9229 -1.633945      2.672957  
1 1 1 9   11  3  o 63.339  1.8782 40.347  2.3774  39.331  3.2838  41.465  3.4463  62.508  2.6267 64.171  2.6852 -1.663280      3.756343  
1 1 1 9   11  4  o 55.891  1.6568 31.358  1.8489  30.318  2.5278  32.554  2.7114  54.902  2.3021 56.880  2.3835 -1.977566      3.313654  
1 1 1 9   11  5  o 45.470  1.3519 20.736  1.2274  21.465  1.7996  20.102  1.6783  46.211  1.9471 44.728  1.8761 1.483112       2.703888  
1 1 1 9   11  6  o 12.256  0.5848 1.3145  0.1338  2.1388  0.2492  0.9808  0.1586  14.615  0.8524 9.8977  0.8010 4.717427       1.169680  
1 1 1 9   11  7  o 74.657  2.2709 55.795  3.3342  63.336  5.3307  50.948  4.2734  78.624  3.3900 70.691  3.0226 7.933006       4.541806  
1 1 1 9   11  8  o 77.311  2.9686 60.699  4.1323  67.270  7.9194  58.241  4.8440  79.364  4.9893 75.259  3.2182 4.105492       5.937162  
1 1 1 9   11  9  o 17.679  1.1243 3.6666  0.3256  2.1896  0.6007  4.2807  0.3874  14.697  2.0437 20.660  0.9375 -5.963166      2.248499  
1 1 1 9   11  10 o 47.231  1.7697 23.324  1.6146  20.976  2.5656  24.863  2.0776  45.049  2.8475 49.413  2.1023 -4.363239      3.539495  
1 1 1 9   11  11 o 14.315  1.1996 1.3967  0.1707  3.0246  0.7814  1.3151  0.1750  17.178  2.2744 11.451  0.7639 5.726279       2.399238  
1 1 1 9   11  12 f 20.225  0.9245 0.0000  0.0000  ?       ?       4.1129  0.3740  ?       ?      20.225  0.9245 ?              ?         
1 1 1 9   11  13 o 23.280  0.7880 5.4839  0.3658  5.1870  0.5281  5.7578  0.5072  22.663  1.1651 23.898  1.0612 -1.234499      1.575936  
1 1 1 9   11  14 o 39.374  1.2152 15.831  0.9536  16.491  1.4202  15.290  1.2867  40.089  1.7713 38.660  1.6642 1.429226       2.430461  
1 1 1 9   11  15 o 32.933  1.0433 11.075  0.6866  10.494  0.9524  11.705  0.9907  32.029  1.4868 33.838  1.4639 -1.809029      2.086523  
1 1 1 9   11  17 o 9.0888  0.9606 0.8385  0.1746  0.8385  0.1746  ?       ?       9.0888  0.9606 ?       ?      ?              ?         
1 1 1 9   11  18 o 5.9351  1.1513 0.4980  0.1698  -1.9137 0.7274  0.6370  0.1746  4.0087  2.0171 7.8615  1.1105 -3.852840      2.302602  
1 1 1 9   11  19 o 6.4821  1.5001 0.4767  0.1699  0.1075  0.6297  0.5057  0.1765  6.1225  2.6858 6.8417  1.3373 -0.7192020     3.000279  
1 1 1 9   11  20 o 6.2858  1.7198 0.2544  0.1590  0.8052  0.7015  0.2245  0.1633  7.9575  3.0839 4.6140  1.5234 3.343510       3.439698  
1 1 1 9   11  21 o 5.6085  1.6744 0.1986  0.1718  0.4219  0.7367  0.1857  0.1767  6.8541  2.9549 4.3629  1.5756 2.491190       3.348731  
1 1 1 9   11  22 o 4.1215  1.4438 -0.2145 0.1790  -0.0050 0.6876  -0.2297 0.1854  5.6518  2.6063 2.5912  1.2433 3.060599       2.887677  
1 1 1 9   11  23 o 3.4232  1.2396 -0.7783 0.2765  -1.5022 0.7542  -0.6659 0.2972  4.1243  2.0752 2.7221  1.3567 1.402151       2.479296  
1 1 1 9   12  0  o 75.152  2.7546 56.895  3.8654  56.278  4.6815  58.218  6.8520  74.692  3.1338 75.612  4.5310 -0.9197311     5.509191  
1 1 1 9   12  1  o 22.564  0.7249 4.9907  0.3228  5.7550  0.5094  4.4780  0.4173  23.976  1.0624 21.151  0.9864 2.825165       1.449720  
1 1 1 9   12  2  o 31.950  0.9599 10.207  0.6123  10.572  0.8983  9.8903  0.8367  32.481  1.3828 31.418  1.3316 1.062849       1.919711  
1 1 1 9   12  3  o 73.239  2.1795 54.301  3.1925  54.221  4.5134  54.381  4.5162  73.185  3.0836 73.294  3.0809 -0.1086807     4.358940  
1 1 1 9   12  4  o 23.679  0.7515 5.6174  0.3554  5.6187  0.5168  5.6162  0.4895  23.680  1.0912 23.678  1.0336 0.2775192E-02  1.503037  
1 1 1 9   12  5  f 35.177  1.0686 12.419  0.7515  12.003  1.0460  12.863  1.0803  34.569  1.5129 35.786  1.5094 -1.217453      2.137154  
1 1 1 9   12  6  o 63.174  1.8917 40.577  2.3888  39.736  3.3126  41.488  3.4480  62.503  2.6500 63.845  2.7003 -1.342266      3.783363  
1 1 1 9   12  7  o 54.530  1.6379 30.168  1.7846  30.895  2.5931  29.514  2.4598  55.141  2.3513 53.920  2.2810 1.221554       3.275896  
1 1 1 9   12  8  o 17.362  0.6306 3.0046  0.2159  3.1306  0.3378  2.9176  0.2807  17.665  0.9561 17.060  0.8226 0.6043663      1.261290  
1 1 1 9   12  9  o 37.268  1.1413 14.049  0.8506  13.746  1.1972  14.358  1.2087  36.859  1.6240 37.677  1.6040 -0.8179665     2.282572  
1 1 1 9   12  10 o 13.831  0.5967 1.8373  0.1598  2.2530  0.2702  1.6136  0.1982  14.979  0.9021 12.683  0.7814 2.295898       1.193449  
1 1 1 9   12  11 o 32.242  1.0094 10.536  0.6500  10.494  0.9426  10.575  0.8977  32.169  1.4650 32.316  1.3889 -0.1476326     2.018729  
1 1 1 9   12  12 o 13.598  0.5822 1.8591  0.1582  1.7754  0.2231  1.9438  0.2244  13.289  0.8395 13.908  0.8068 -0.6186295     1.164315  
1 1 1 9   12  13 o 24.793  1.2891 6.9402  0.5756  4.3373  0.9157  8.6403  0.7400  20.392  2.2452 29.195  1.2674 -8.802900      2.578276  
1 1 1 9   12  14 o 31.810  1.0069 10.331  0.6404  9.9531  0.8987  10.721  0.9126  31.211  1.4398 32.409  1.4080 -1.197412      2.013808  
1 1 1 9   12  15 o 4.1053  1.3182 0.1693  0.1225  0.1693  0.1225  ?       ?       4.1053  1.3182 ?       ?      ?              ?         
1 1 1 9   12  16 o 2.0790  1.0123 -0.2369 0.1349  -0.2369 0.1349  ?       ?       2.0790  1.0123 ?       ?      ?              ?         
1 1 1 9   12  18 o 13.693  0.6526 1.9183  0.1772  1.9381  0.2692  1.9032  0.2354  13.735  0.9799 13.652  0.8621 0.8315468E-01  1.305125  
1 1 1 9   12  19 o 4.4696  1.0214 0.1692  0.1126  0.0402  0.1460  0.3586  0.1770  3.2674  1.3573 5.6718  1.5266 -2.404417      2.042766  
1 1 1 9   12  21 o 5.3963  1.5218 0.3306  0.1713  0.3306  0.1713  ?       ?       5.3963  1.5218 ?       ?      ?              ?         
1 1 1 9   12  22 o 3.7508  1.5268 0.0928  0.1804  0.0928  0.1804  ?       ?       3.7508  1.5268 ?       ?      ?              ?         
1 1 1 9   13  0  o 59.268  2.4858 35.382  2.9465  35.382  2.9465  ?       ?       59.268  2.4858 ?       ?      ?              ?         
1 1 1 9   13  1  o 19.249  0.6386 3.6880  0.2446  3.9102  0.3691  3.5142  0.3265  19.762  0.9340 18.736  0.8713 1.025986       1.277261  
1 1 1 9   13  2  o 68.915  2.0601 48.172  2.8393  48.183  4.0267  48.160  4.0042  68.920  2.9212 68.909  2.9055 0.1173401E-01  4.120117  
1 1 1 9   13  3  o 37.138  1.1122 13.819  0.8240  14.382  1.2176  13.343  1.1193  37.830  1.6094 36.447  1.5355 1.383430       2.224381  
1 1 1 9   13  5  o 52.885  1.5868 28.359  1.6783  28.239  2.3732  28.479  2.3737  52.772  2.2486 52.999  2.2394 -0.2268562     3.173499  
1 1 1 9   13  6  o 60.423  1.8167 37.276  2.1950  37.687  3.1438  36.885  3.0660  60.739  2.5879 60.107  2.5504 0.6315346      3.633457  
1 1 1 9   13  7  o 14.778  0.5761 2.1867  0.1699  1.9957  0.2360  2.3921  0.2448  14.108  0.8366 15.447  0.7924 -1.339619      1.152265  
1 1 1 9   13  8  o 23.194  1.0245 0.0000  0.0000  ?       ?       5.4067  0.4752  ?       ?      23.194  1.0245 ?              ?         
1 1 1 9   13  9  o 9.5961  0.6605 0.8375  0.1174  1.4902  0.2000  0.4940  0.1451  12.184  0.8207 7.0079  1.0352 5.176471       1.321058  
1 1 1 9   13  10 o 30.351  0.9575 9.3165  0.5809  8.8658  0.8103  9.7930  0.8332  29.593  1.3691 31.110  1.3391 -1.517237      1.915090  
1 1 1 9   13  11 o 15.225  0.8152 0.0000  0.0000  ?       ?       2.3303  0.2482  ?       ?      15.225  0.8152 ?              ?         
1 1 1 9   13  12 o 18.419  0.8941 0.0000  0.0000  ?       ?       3.4173  0.3294  ?       ?      18.419  0.8941 ?              ?         
1 1 1 9   13  13 o 13.664  0.6240 1.8614  0.1694  1.6086  0.2271  2.1787  0.2544  12.628  0.8992 14.701  0.8654 -2.072989      1.247934  
1 1 1 9   13  14 o 6.0665  1.1027 0.3857  0.1288  0.3857  0.1288  ?       ?       6.0665  1.1027 ?       ?      ?              ?         
1 1 1 9   13  15 o 3.7178  0.8039 0.0241  0.1035  0.3107  0.1322  -0.4285 0.1662  5.4022  1.2480 2.0334  1.0136 3.368753       1.607756  
1 1 1 9   13  16 o 15.395  0.6452 2.4221  0.1978  2.3720  0.2919  2.4646  0.2689  15.232  0.9582 15.558  0.8642 -0.3261642     1.290396  
1 1 1 9   13  17 o 15.495  0.9744 2.4667  0.3020  2.4667  0.3020  ?       ?       15.495  0.9744 ?       ?      ?              ?         
1 1 1 9   13  18 o 7.9684  0.8156 0.6385  0.1231  0.4618  0.1575  0.9156  0.1972  6.5361  1.2491 9.4007  1.0490 -2.864589      1.631217  
1 1 1 9   13  19 o 5.9745  1.3416 0.3936  0.1564  0.3936  0.1564  ?       ?       5.9745  1.3416 ?       ?      ?              ?         
1 1 1 9   13  20 o 5.8652  1.4377 0.3867  0.1676  0.3867  0.1676  ?       ?       5.8652  1.4377 ?       ?      ?              ?         
1 1 1 9   13  21 o 7.0402  1.0053 0.5519  0.1363  0.4789  0.1839  0.6409  0.2031  6.5009  1.4514 7.5795  1.3916 -1.078596      2.010684  
1 1 1 9   13  22 o 9.7628  0.8024 1.0211  0.1564  0.9686  0.2224  1.0725  0.2201  9.4931  1.1715 10.033  1.0969 -0.5394716     1.604861  
1 1 1 9   14  0  f 46.994  1.9882 22.365  1.8665  23.090  2.7197  21.719  2.5664  47.705  2.8505 46.284  2.7724 1.420452       3.976418  
1 1 1 9   14  1  o 42.913  1.8145 18.646  1.5566  19.040  2.2445  18.282  2.1606  43.344  2.5892 42.482  2.5429 0.8619690      3.629087  
1 1 1 9   14  2  o 49.268  2.0938 24.723  2.0594  25.696  3.0230  23.881  2.8133  50.152  3.0138 48.384  2.9072 1.768330       4.187502  
1 1 1 9   14  3  o 20.968  0.9344 4.0957  0.3726  5.5015  0.6654  3.4538  0.4496  23.390  1.4225 18.547  1.2121 4.842993       1.868876  
1 1 1 9   14  4  f 30.390  1.2959 9.2146  0.7803  10.174  1.2078  8.5277  1.0222  31.718  1.9039 29.063  1.7586 2.654871       2.591839  
1 1 1 9   14  5  o 48.203  2.0694 23.973  1.9949  23.897  2.8100  24.050  2.8326  48.129  2.9193 48.276  2.9338 -0.1467323     4.138739  
1 1 1 9   14  6  o 11.530  0.6731 1.3406  0.1544  1.4764  0.2167  1.2005  0.2202  12.129  0.8933 10.932  1.0070 1.197221       1.346143  
1 1 1 9   14  7  o 18.973  0.8455 3.6219  0.3207  3.7596  0.4608  3.4926  0.4466  19.323  1.1925 18.623  1.1989 0.6995811      1.690984  
1 1 1 9   14  8  o 15.111  0.7257 2.2802  0.2172  2.1727  0.2853  2.4284  0.3351  14.696  0.9706 15.526  1.0790 -0.8300314     1.451313  
1 1 1 9   14  9  o 22.718  0.9940 5.1734  0.4485  5.7137  0.6854  4.7689  0.5931  23.736  1.4439 21.701  1.3665 2.035172       1.987976  
1 1 1 9   14  10 o 7.5100  0.7795 0.5582  0.1088  0.5397  0.1306  0.6002  0.1969  7.3230  0.8918 7.6971  1.2788 -0.3740993     1.559045  
1 1 1 9   14  11 o 8.0022  0.7651 0.5342  0.1105  0.3935  0.1273  0.9649  0.2228  6.2422  1.0198 9.7621  1.1409 -3.519890      1.530217  
1 1 1 9   14  12 o 12.724  0.7513 1.6494  0.1892  1.9314  0.2687  1.3723  0.2664  13.822  0.9722 11.626  1.1457 2.195613       1.502572  
1 1 1 9   14  13 o 7.8387  0.7957 0.5978  0.1154  0.5551  0.1370  0.7021  0.2143  7.4030  0.9253 8.2745  1.2948 -0.8715005     1.591447  
1 1 1 9   14  14 o 12.421  0.8168 1.4207  0.1890  2.4865  0.3238  0.8705  0.2327  15.631  1.0359 9.2102  1.2631 6.421254       1.633575  
1 1 1 9   14  15 o 5.4963  1.0773 0.3321  0.1182  0.3460  0.1433  0.3026  0.2090  5.6596  1.2939 5.3329  1.7229 0.3266468      2.154663  
1 1 1 9   14  16 o 14.865  0.9457 0.0000  0.0000  ?       ?       2.2657  0.2812  ?       ?      14.865  0.9457 ?              ?         
1 1 1 9   14  18 o 3.3471  0.9520 -0.0298 0.1218  0.1851  0.1577  -0.3470 0.1917  4.2855  1.4946 2.4087  1.1796 1.876735       1.903996  
1 1 1 9   14  20 o 2.7224  1.2983 0.0000  0.0000  ?       ?       -0.2140 0.1944  ?       ?      2.7224  1.2983 ?              ?         
1 1 1 9   14  21 o 12.315  1.0251 1.6024  0.2525  1.6024  0.2525  ?       ?       12.315  1.0251 ?       ?      ?              ?         
1 1 1 9   15  0  o 27.119  0.8441 7.3686  0.4569  7.5735  0.6719  7.1923  0.6231  27.466  1.2231 26.771  1.1637 0.6951199      1.688236  
1 1 1 9   15  1  o 42.937  1.2932 18.557  1.1083  17.748  1.5106  19.501  1.6311  41.933  1.8012 43.942  1.8560 -2.009602      2.586312  
1 1 1 9   15  2  o 30.983  1.3188 0.0000  0.0000  ?       ?       9.6532  0.8172  ?       ?      30.983  1.3188 ?              ?         
1 1 1 9   15  3  o 16.201  0.6234 2.5872  0.1968  2.8277  0.3221  2.4438  0.2487  16.787  0.9594 15.614  0.7964 1.172915       1.246841  
1 1 1 9   15  4  o 29.642  0.9200 8.8486  0.5452  8.5625  0.7643  9.1451  0.7780  29.152  1.3110 30.131  1.2910 -0.9788342     1.839950  
1 1 1 9   15  5  o 22.860  0.7458 5.2553  0.3402  5.2278  0.4980  5.2793  0.4658  22.799  1.0921 22.920  1.0161 -0.1208439     1.491664  
1 1 1 9   15  6  o 26.637  0.8555 7.1498  0.4553  6.7224  0.6346  7.6031  0.6536  25.814  1.2293 27.460  1.1901 -1.646481      1.710930  
1 1 1 9   15  7  o 9.4707  0.8797 0.0000  0.0000  ?       ?       0.9015  0.1666  ?       ?      9.4707  0.8797 ?              ?         
1 1 1 9   15  8  o 4.2183  0.9921 0.1656  0.0954  0.1450  0.1201  0.2007  0.1569  3.8999  1.3064 4.5366  1.4935 -0.6366398     1.984240  
1 1 1 9   15  9  o 14.152  0.6314 1.9809  0.1755  2.1962  0.2811  1.8433  0.2247  14.765  0.9518 13.539  0.8300 1.226347       1.262882  
1 1 1 9   15  10 o 10.330  0.8118 1.0739  0.1677  1.0739  0.1677  ?       ?       10.330  0.8118 ?       ?      ?              ?         
1 1 1 9   15  11 o 8.3645  0.7058 0.7192  0.1157  0.7748  0.1529  0.6448  0.1768  8.7606  0.8726 7.9683  1.1097 0.7923398      1.411675  
1 1 1 9   15  12 o 14.055  0.6631 2.0065  0.1854  1.9661  0.2754  2.0398  0.2506  13.914  0.9898 14.195  0.8827 -0.2806282     1.326198  
1 1 1 9   15  13 o 15.553  0.6743 2.3838  0.2040  2.7679  0.3386  2.1647  0.2557  16.489  1.0267 14.617  0.8746 1.871249       1.348689  
1 1 1 9   15  14 o 6.4185  1.1049 0.5390  0.1439  0.6618  0.1645  0.1395  0.2967  8.0284  1.0245 4.8087  1.9579 3.219713       2.209753  
1 1 1 9   15  15 o 14.189  0.6766 2.0674  0.1915  2.0025  0.2780  2.1259  0.2642  13.963  0.9956 14.416  0.9163 -0.4528627     1.353127  
1 1 1 9   15  16 o 6.5065  1.5183 0.0000  0.0000  ?       ?       0.4718  0.1942  ?       ?      6.5065  1.5183 ?              ?         
1 1 1 9   15  18 o 9.6968  1.1173 1.1192  0.1885  1.2529  0.2307  0.8504  0.3271  10.950  1.0533 8.4438  1.9708 2.505825       2.234563  
1 1 1 9   15  19 o 3.9855  1.1979 -0.0875 0.1561  -0.2233 0.1812  0.3029  0.3072  2.5741  1.2336 5.3969  2.0537 -2.822780      2.395741  
1 1 1 9   15  20 o 4.7231  1.0741 0.2414  0.1563  0.4418  0.1772  -0.4579 0.3310  6.1989  1.4534 3.2474  1.5820 2.951525       2.148285  
1 1 1 9   16  0  f 45.134  1.3592 20.638  1.2270  20.554  1.7333  20.723  1.7371  45.041  1.9241 45.228  1.9204 -0.1867790     2.718456  
1 1 1 9   16  1  o 29.111  1.2492 0.0000  0.0000  ?       ?       8.5269  0.7273  ?       ?      29.111  1.2492 ?              ?         
1 1 1 9   16  2  o 17.384  0.6296 2.8550  0.2089  3.6362  0.3683  2.4847  0.2536  19.028  0.9678 15.740  0.8055 3.288524       1.259156  
1 1 1 9   16  3  o 19.151  0.9719 3.6845  0.3723  3.6845  0.3723  ?       ?       19.151  0.9719 ?       ?      ?              ?         
1 1 1 9   16  4  f 36.709  1.1269 13.674  0.8272  13.538  1.1779  13.807  1.1619  36.522  1.6127 36.897  1.5745 -0.3745995     2.253804  
1 1 1 9   16  5  o 29.642  1.2866 0.0000  0.0000  ?       ?       8.8818  0.7627  ?       ?      29.642  1.2866 ?              ?         
1 1 1 9   16  6  o 25.639  1.0282 6.6598  0.5064  6.6270  0.6330  6.7181  0.8439  25.604  1.2361 25.674  1.6435 -0.6967545E-01 2.056451  
1 1 1 9   16  7  o 9.1491  1.6338 0.0000  0.0000  ?       ?       0.8794  0.2882  ?       ?      9.1491  1.6338 ?              ?         
1 1 1 9   16  8  o 27.158  1.4087 7.4143  0.7521  5.9178  0.9754  9.6088  1.1811  23.857  2.0442 30.459  1.9389 -6.601423      2.817490  
1 1 1 9   16  9  o 4.7932  1.5543 -0.1394 0.2842  -0.7845 0.6895  -0.0073 0.3119  5.1164  2.4410 4.4701  1.9249 0.6463571      3.108652  
1 1 1 9   16  10 o 5.3029  1.6948 -0.1983 0.2732  0.2431  0.6997  -0.2777 0.2968  7.0594  2.9542 3.5465  1.6620 3.512864       3.389653  
1 1 1 9   16  11 o 7.7746  1.8805 0.2641  0.2752  1.4288  0.7517  0.0837  0.2958  10.889  3.2258 4.6605  1.9336 6.228065       3.760925  
1 1 1 9   16  12 o 4.7153  2.3308 -1.5490 0.8100  -1.5490 0.8100  ?       ?       4.7153  2.3308 ?       ?      ?              ?         
1 1 1 9   16  13 o 9.1637  3.3572 1.0932  0.8046  1.0932  0.8046  ?       ?       9.1637  3.3572 ?       ?      ?              ?         
1 1 1 9   16  14 o 4.5709  1.4213 0.1025  0.1728  -0.9948 0.7421  0.1654  0.1777  4.8530  2.3650 4.2889  1.5770 0.5641308      2.842605  
1 1 1 9   16  15 o 3.2924  0.9685 -0.0262 0.1217  0.1449  0.1598  -0.2629 0.1879  4.0238  1.4928 2.5610  1.2343 1.462802       1.937009  
1 1 1 9   16  16 o 3.3351  1.4741 0.0000  0.0000  ?       ?       -0.0306 0.1935  ?       ?      3.3351  1.4741 ?              ?         
1 1 1 9   16  17 o 8.4208  0.9590 0.7868  0.1495  1.1464  0.2177  0.4658  0.2057  10.473  1.0391 6.3690  1.6122 4.103664       1.918085  
1 1 1 9   16  18 o 8.8705  1.1907 0.0000  0.0000  ?       ?       0.8374  0.2112  ?       ?      8.8705  1.1907 ?              ?         
1 1 1 9   16  19 o 5.5322  1.0806 0.3616  0.1352  0.5250  0.1838  0.1687  0.1997  6.8002  1.3995 4.2642  1.6468 2.535980       2.161130  
1 1 1 9   17  0  o 34.089  1.0351 11.704  0.7037  12.202  1.0430  11.288  0.9534  34.744  1.5010 33.435  1.4258 1.308788       2.070197  
1 1 1 9   17  1  o 41.208  1.2527 17.232  1.0311  17.607  1.5030  16.899  1.4171  41.618  1.8057 40.797  1.7367 0.8205185      2.505349  
1 1 1 9   17  2  o 17.341  0.9292 3.0231  0.3223  3.0231  0.3223  ?       ?       17.341  0.9292 ?       ?      ?              ?         
1 1 1 9   17  3  o 44.981  1.3725 20.630  1.2305  19.524  1.6585  21.985  1.8353  43.670  1.8989 46.293  1.9823 -2.622643      2.745022  
1 1 1 9   17  4  o 31.187  0.9826 9.8645  0.6126  9.6055  0.8721  10.117  0.8606  30.775  1.4169 31.600  1.3617 -0.8250027     1.965143  
1 1 1 9   17  5  o 20.435  0.9637 0.0000  0.0000  ?       ?       4.2069  0.3939  ?       ?      20.435  0.9637 ?              ?         
1 1 1 9   17  6  o 13.914  0.6020 1.8785  0.1644  1.5163  0.2113  2.4352  0.2619  12.273  0.8607 15.556  0.8418 -3.282539      1.203981  
1 1 1 9   17  7  o 20.507  0.7337 4.2406  0.2987  4.3342  0.4529  4.1686  0.3973  20.695  1.0944 20.320  0.9775 0.3748932      1.467388  
1 1 1 9   17  9  o 10.297  0.8607 1.0726  0.1773  1.0726  0.1773  ?       ?       10.297  0.8607 ?       ?      ?              ?         
1 1 1 9   17  10 o 12.363  0.6324 1.5411  0.1560  1.4188  0.2126  1.6839  0.2296  11.834  0.8982 12.893  0.8905 -1.059368      1.264784  
1 1 1 9   17  12 o 9.5157  1.0512 0.0000  0.0000  ?       ?       0.9346  0.2001  ?       ?      9.5157  1.0512 ?              ?         
1 1 1 9   17  13 o 18.929  1.4913 0.0000  0.0000  ?       ?       3.8104  0.5646  ?       ?      18.929  1.4913 ?              ?         
1 1 1 9   17  14 o 14.040  0.9456 0.0000  0.0000  ?       ?       2.0304  0.2655  ?       ?      14.040  0.9456 ?              ?         
1 1 1 9   17  15 o 2.7801  0.8946 -0.1226 0.1184  0.0173  0.1486  -0.3653 0.1958  3.1510  1.3419 2.4091  1.1836 0.7418487      1.789296  
1 1 1 9   17  17 o 9.5090  0.8486 0.9628  0.1580  1.2415  0.2332  0.7266  0.2148  10.836  1.0762 8.1822  1.3124 2.653511       1.697204  
1 1 1 9   17  18 f 13.462  1.0270 0.0000  0.0000  ?       ?       1.9159  0.2765  ?       ?      13.462  1.0270 ?              ?         
1 1 1 9   18  0  o 22.828  1.0221 0.0000  0.0000  ?       ?       5.2467  0.4666  ?       ?      22.828  1.0221 ?              ?         
1 1 1 9   18  1  o 18.487  0.6521 3.4354  0.2399  3.4558  0.3580  3.4187  0.3232  18.532  0.9660 18.443  0.8763 0.8939934E-01  1.304209  
1 1 1 9   18  2  o 23.126  0.7722 5.4049  0.3560  5.2837  0.5213  5.5108  0.4874  22.874  1.1396 23.379  1.0423 -0.5050278     1.544380  
1 1 1 9   18  3  o 21.325  0.7260 4.5825  0.3079  4.6130  0.4611  4.5581  0.4137  21.379  1.0783 21.270  0.9725 0.1094494      1.452052  
1 1 1 9   18  4  o 19.042  0.9247 0.0000  0.0000  ?       ?       3.6540  0.3522  ?       ?      19.042  0.9247 ?              ?         
1 1 1 9   18  5  o 14.130  0.8502 0.0000  0.0000  ?       ?       2.0108  0.2403  ?       ?      14.130  0.8502 ?              ?         
1 1 1 9   18  6  o 16.624  0.6527 2.7203  0.2127  3.1487  0.3448  2.4572  0.2702  17.643  0.9771 15.605  0.8657 2.038140       1.305448  
1 1 1 9   18  7  o 6.3520  0.9399 0.4198  0.1149  0.3552  0.1514  0.5078  0.1767  5.7736  1.3362 6.9303  1.3221 -1.156665      1.879705  
1 1 1 9   18  8  o 13.200  0.9270 0.0000  0.0000  ?       ?       1.7667  0.2447  ?       ?      13.200  0.9270 ?              ?         
1 1 1 9   18  9  o 8.8522  1.0910 0.0000  0.0000  ?       ?       0.8012  0.1932  ?       ?      8.8522  1.0910 ?              ?         
1 1 1 9   18  10 o 10.571  0.6525 1.0804  0.1341  0.8394  0.1690  1.4910  0.2206  9.0611  0.9325 12.082  0.9129 -3.020562      1.304959  
1 1 1 9   18  11 o 10.727  0.6850 1.0686  0.1397  0.7659  0.1706  1.6847  0.2434  8.6346  0.9879 12.820  0.9492 -4.184901      1.370050  
1 1 1 9   18  12 o 20.930  1.0479 0.0000  0.0000  ?       ?       4.5346  0.4387  ?       ?      20.930  1.0479 ?              ?         
1 1 1 9   18  13 o 6.8872  0.9833 0.5289  0.1312  0.6123  0.1752  0.4224  0.1979  7.6535  1.1443 6.1208  1.5994 1.532761       1.966556  
1 1 1 9   18  15 o 4.6425  1.1438 0.2090  0.1354  0.1000  0.1805  0.3492  0.2047  3.8056  1.5357 5.4794  1.6956 -1.673749      2.287642  
1 1 1 9   18  16 o 6.4085  1.0292 0.2514  0.1554  -0.0590 0.1826  1.0666  0.2958  3.0731  1.3900 9.7440  1.5181 -6.670915      2.058323  
1 1 1 9   19  1  o 21.332  0.9912 0.0000  0.0000  ?       ?       4.5877  0.4229  ?       ?      21.332  0.9912 ?              ?         
1 1 1 9   19  2  o 3.5742  0.9781 0.0609  0.1066  0.1608  0.1485  -0.0452 0.1530  4.1780  1.4510 2.9703  1.3122 1.207701       1.956296  
1 1 1 9   19  3  f 2.6090  1.2226 0.0000  0.0000  ?       ?       -0.1601 0.1606  ?       ?      2.6090  1.2226 ?              ?         
1 1 1 9   19  4  o 20.253  1.1569 4.1695  0.4686  4.1695  0.4686  ?       ?       20.253  1.1569 ?       ?      ?              ?         
1 1 1 9   19  5  o 15.903  1.0167 2.5671  0.3233  2.5671  0.3233  ?       ?       15.903  1.0167 ?       ?      ?              ?         
1 1 1 9   19  7  o 18.976  0.8951 3.6871  0.3391  3.9645  0.4980  3.4474  0.4629  19.638  1.2680 18.314  1.2639 1.323959       1.790291  
1 1 1 9   19  8  o 6.3365  0.9932 0.4979  0.1346  0.7226  0.1697  0.1180  0.2207  8.3949  1.0110 4.2782  1.7098 4.116740       1.986382  
1 1 1 9   19  9  o 7.7815  1.0082 0.7065  0.1453  0.9060  0.1906  0.4298  0.2245  9.3776  1.0165 6.1854  1.7414 3.192169       2.016395  
1 1 1 9   19  10 o 16.536  1.2532 0.0000  0.0000  ?       ?       2.8536  0.4144  ?       ?      16.536  1.2532 ?              ?         
1 1 1 9   19  12 o 3.4396  1.1532 -0.1940 0.1519  -0.2254 0.1673  -0.0463 0.3630  2.4414  1.1737 4.4379  1.9855 -1.996492      2.306448  
1 1 1 9   19  13 o 5.9167  0.9986 0.3223  0.1344  0.0804  0.1710  0.7128  0.2173  3.6703  1.4891 8.1630  1.3310 -4.492748      1.997242  
1 1 1 9   19  15 o 7.2124  1.4247 0.5897  0.1982  0.5897  0.1982  ?       ?       7.2124  1.4247 ?       ?      ?              ?         
1 1 1 9   20  0  o 20.405  0.9628 0.0000  0.0000  ?       ?       4.2023  0.3929  ?       ?      20.405  0.9628 ?              ?         
1 1 1 9   20  4  o 6.6125  1.2973 0.4635  0.1655  0.4635  0.1655  ?       ?       6.6125  1.2973 ?       ?      ?              ?         
1 1 1 9   20  5  o 23.871  0.8271 5.7731  0.3901  6.2170  0.6089  5.4641  0.5080  24.608  1.2371 23.134  1.0980 1.474382       1.654144  
1 1 1 9   20  6  o 13.271  0.9371 0.0000  0.0000  ?       ?       1.7985  0.2487  ?       ?      13.271  0.9371 ?              ?         
1 1 1 9   20  7  f 7.5166  1.0984 0.5841  0.1651  0.5841  0.1651  ?       ?       7.5166  1.0984 ?       ?      ?              ?         
1 1 1 9   20  8  o 6.1967  1.3386 0.4165  0.1612  0.4165  0.1612  ?       ?       6.1967  1.3386 ?       ?      ?              ?         
1 1 1 9   20  10 o 2.8878  1.3063 -0.0692 0.1613  -0.0692 0.1613  ?       ?       2.8878  1.3063 ?       ?      ?              ?         
1 1 1 9   20  11 f 11.866  0.7462 1.4656  0.1746  1.7983  0.2542  1.1683  0.2403  13.179  0.9646 10.552  1.1387 2.627203       1.492303  
1 1 1 9   20  12 o 6.0445  1.3039 0.1079  0.1622  -0.0742 0.1773  1.0440  0.4019  2.9940  1.3601 9.0950  2.2249 -6.100985      2.607746  
1 1 1 9   20  13 o 9.1075  1.2721 1.2020  0.2227  1.6034  0.2717  0.3803  0.3888  12.327  1.1022 5.8877  2.2930 6.439609       2.544112  
1 1 1 9   20  14 o 4.6726  2.0622 0.0000  0.0000  ?       ?       0.0656  0.3768  ?       ?      4.6726  2.0622 ?              ?         
1 1 1 9   21  0  o 2.0414  1.0185 0.0000  0.0000  ?       ?       -0.4471 0.1699  ?       ?      2.0414  1.0185 ?              ?         
1 1 1 9   21  1  o 11.204  0.9589 0.0000  0.0000  ?       ?       1.2738  0.2149  ?       ?      11.204  0.9589 ?              ?         
1 1 1 9   21  2  o 21.531  1.5305 0.0000  0.0000  ?       ?       4.8125  0.6591  ?       ?      21.531  1.5305 ?              ?         
1 1 1 9   21  3  o 3.9813  1.0994 0.0846  0.1435  0.2229  0.1570  -0.6146 0.3531  4.6562  1.4921 3.3065  1.6150 1.349709       2.198788  
1 1 1 9   21  4  o 17.887  1.3165 2.9478  0.4038  4.6293  0.8891  2.5107  0.4533  20.339  2.1857 15.436  1.4682 4.902698       2.633029  
1 1 1 9   21  5  o 8.7036  1.3195 1.0052  0.3603  -1.5119 0.7165  1.8572  0.4169  4.2387  2.1117 13.169  1.5828 -8.929783      2.639012  
1 1 1 9   21  7  o 5.3023  1.5443 0.2323  0.1934  -0.3685 0.7299  0.2776  0.2006  5.5096  2.5863 5.0950  1.6884 0.4145188      3.088673  
1 1 1 9   21  8  o 7.4068  3.0544 0.6002  0.7314  0.6002  0.7314  ?       ?       7.4068  3.0544 ?       ?      ?              ?         
1 1 1 9   21  9  o 4.7801  2.3546 -1.0714 0.7836  -1.0714 0.7836  ?       ?       4.7801  2.3546 ?       ?      ?              ?         
1 1 1 9   21  10 o 4.3843  1.6831 0.0000  0.0000  ?       ?       0.1690  0.2078  ?       ?      4.3843  1.6831 ?              ?         
1 1 1 9   21  11 o 10.649  1.1028 1.0721  0.1931  0.9482  0.2140  1.6152  0.4479  9.4784  1.1286 11.819  1.8950 -2.340404      2.205604  
1 1 1 9   21  12 o 13.079  1.0460 1.8106  0.2736  1.8106  0.2736  ?       ?       13.079  1.0460 ?       ?      ?              ?         
1 1 1 9   22  0  o 4.8962  1.5969 0.2452  0.1794  0.2452  0.1794  ?       ?       4.8962  1.5969 ?       ?      ?              ?         
1 1 1 9   22  1  o 25.665  1.1888 0.0000  0.0000  ?       ?       6.8051  0.6102  ?       ?      25.665  1.1888 ?              ?         
1 1 1 9   22  2  o 3.3535  1.4825 0.0000  0.0000  ?       ?       -0.0417 0.1959  ?       ?      3.3535  1.4825 ?              ?         
1 1 1 9   22  3  o 3.0422  1.3962 0.0000  0.0000  ?       ?       -0.1205 0.1946  ?       ?      3.0422  1.3962 ?              ?         
1 1 1 9   22  5  o 7.7556  1.1677 0.6280  0.1811  0.6280  0.1811  ?       ?       7.7556  1.1677 ?       ?      ?              ?         
1 1 1 9   22  7  o 8.3064  0.9542 0.7846  0.1464  0.9974  0.1977  0.5264  0.2178  9.8041  1.0084 6.8088  1.6203 2.995339       1.908430  
1 1 1 9   22  8  o 3.0992  1.4262 0.0000  0.0000  ?       ?       -0.1214 0.2046  ?       ?      3.0992  1.4262 ?              ?         
1 1 1 9   22  9  o 2.4571  1.2102 0.0000  0.0000  ?       ?       -0.3980 0.2100  ?       ?      2.4571  1.2102 ?              ?         
1 1 1 9   23  0  o 15.386  0.9216 0.0000  0.0000  ?       ?       2.4267  0.2836  ?       ?      15.386  0.9216 ?              ?         
1 1 1 9   23  1  o 13.918  0.7325 1.8888  0.1972  2.4225  0.3352  1.6062  0.2439  15.320  1.0939 12.515  0.9744 2.805256       1.464953  
1 1 1 9   23  2  f 6.0631  0.8157 0.2586  0.1412  0.9627  0.2116  -0.3070 0.1897  9.6411  1.0974 2.4851  1.2073 7.155943       1.631488  
1 1 1 9   23  3  o 16.710  0.7401 2.8618  0.2431  3.0712  0.3857  2.7237  0.3132  17.166  1.1236 16.253  0.9635 0.9128265      1.480106  
1 1 1 9   23  4  o 10.874  0.7518 1.1450  0.1571  0.8115  0.1969  1.7288  0.2605  8.8220  1.1158 12.925  1.0077 -4.103364      1.503515  
1 1 1 9   23  5  o 9.8777  1.0786 1.0181  0.2131  1.0181  0.2131  ?       ?       9.8777  1.0786 ?       ?      ?              ?         
1 1 1 9   23  6  o 10.907  0.8231 1.2264  0.1750  1.6638  0.2668  0.8959  0.2319  12.628  1.0564 9.1854  1.2625 3.442762       1.646175  
1 1 1 9   23  7  o 6.2980  1.6443 0.0000  0.0000  ?       ?       0.4640  0.2093  ?       ?      6.2980  1.6443 ?              ?         
1 1 1 9   23  8  o 8.3820  1.6980 0.0000  0.0000  ?       ?       0.8132  0.2747  ?       ?      8.3820  1.6980 ?              ?         
1 1 1 9   23  9  o 4.9573  1.2070 0.2796  0.1536  0.3709  0.1915  0.1146  0.2574  5.6245  1.6160 4.2900  1.7934 1.334442       2.414087  
1 1 1 9   24  0  o 13.838  0.8416 1.9663  0.2305  1.7338  0.3006  2.2977  0.3589  12.877  1.1672 14.799  1.2127 -1.921450      1.683184  
1 1 1 9   24  1  o 3.2656  1.0533 -0.1052 0.1512  -0.1101 0.1992  -0.0985 0.2321  3.1058  1.4200 3.4254  1.5561 -0.3195817     2.106653  
1 1 1 9   24  3  o 3.4125  1.4766 0.0052  0.1852  0.0052  0.1852  ?       ?       3.4125  1.4766 ?       ?      ?              ?         
1 1 1 9   24  4  o 10.144  1.1723 0.0000  0.0000  ?       ?       1.0856  0.2378  ?       ?      10.144  1.1723 ?              ?         
1 1 1 9   24  5  o 10.980  1.1040 1.2755  0.2424  1.2755  0.2424  ?       ?       10.980  1.1040 ?       ?      ?              ?         
1 1 1 9   24  6  o 11.343  1.1521 1.3658  0.2614  1.3658  0.2614  ?       ?       11.343  1.1521 ?       ?      ?              ?         
1 1 1 9   24  7  o 8.5444  1.3665 0.0000  0.0000  ?       ?       0.8008  0.2335  ?       ?      8.5444  1.3665 ?              ?         
1 1 1 9   25  0  o 4.0344  1.1514 0.1044  0.1443  0.0615  0.2049  0.1467  0.2032  3.8217  1.5990 4.2471  1.6570 -0.4253531     2.302703  
1 1 1 9   25  1  o 5.7117  1.7309 0.0000  0.0000  ?       ?       0.3729  0.2148  ?       ?      5.7117  1.7309 ?              ?         
1 1 1 9   25  2  o 2.3942  1.1971 0.0000  0.0000  ?       ?       -0.6063 0.2406  ?       ?      2.3942  1.1971 ?              ?         
1 1 1 9   25  4  o 5.0790  1.6473 0.0386  0.3358  -0.1884 0.7361  0.0983  0.3773  5.3883  2.5504 4.7697  2.0858 0.6185665      3.294683  
1 1 1 9   25  5  f 8.8765  2.0789 0.7317  0.3432  2.4123  0.8786  0.4291  0.3728  11.784  3.4867 5.9690  2.2650 5.814928       4.157807  
1 1 1 9   26  2  o 5.1281  1.1475 0.2482  0.1499  0.0327  0.1992  0.5301  0.2278  3.5834  1.5405 6.6728  1.7012 -3.089412      2.295020  
1 1 1 9   26  3  o 8.5333  1.3274 0.7976  0.2265  0.7976  0.2265  ?       ?       8.5333  1.3274 ?       ?      ?              ?         
1 1 1 10  -33 0  o 7.1704  1.3399 0.7234  0.2169  0.2236  0.4356  0.8883  0.2502  5.3569  2.2897 8.9838  1.3924 -3.626953      2.679854  
1 1 1 10  -33 1  o 15.153  1.1432 2.6782  0.3327  2.2219  0.5117  3.0125  0.4379  13.695  1.8680 16.610  1.3183 -2.914567      2.286333  
1 1 1 10  -33 2  o 4.0137  1.2351 0.0349  0.1889  -0.4478 0.4090  0.1657  0.2130  3.7204  1.7990 4.3069  1.6927 -0.5864904     2.470153  
1 1 1 10  -33 3  o 4.9829  1.3758 0.2489  0.1824  0.1885  0.3802  0.2670  0.2078  5.0691  2.1520 4.8968  1.7147 0.1723113      2.751625  
1 1 1 10  -33 4  o 9.0068  1.2527 0.0000  0.0000  ?       ?       0.8746  0.2257  ?       ?      9.0068  1.2527 ?              ?         
1 1 1 10  -33 6  f 5.7638  1.9640 0.3934  0.2714  0.3934  0.2714  ?       ?       5.7638  1.9640 ?       ?      ?              ?         
1 1 1 10  -33 7  o 6.0486  1.9284 0.4436  0.2625  0.4436  0.2625  ?       ?       6.0486  1.9284 ?       ?      ?              ?         
1 1 1 10  -33 8  o 11.239  1.1816 0.0000  0.0000  ?       ?       1.3552  0.2656  ?       ?      11.239  1.1816 ?              ?         
1 1 1 10  -33 9  o 7.3063  1.0148 0.6664  0.1594  0.1371  0.2323  1.1377  0.2192  4.2525  1.7320 10.360  1.0579 -6.107645      2.029540  
1 1 1 10  -33 10 o 8.3516  1.5129 0.7978  0.2434  0.7978  0.2434  ?       ?       8.3516  1.5129 ?       ?      ?              ?         
1 1 1 10  -33 12 o 10.295  1.1530 0.0000  0.0000  ?       ?       1.1346  0.2374  ?       ?      10.295  1.1530 ?              ?         
1 1 1 10  -32 0  o 2.9158  1.4353 -0.5048 0.2903  -0.5048 0.2903  ?       ?       2.9158  1.4353 ?       ?      ?              ?         
1 1 1 10  -32 2  o 8.8822  2.1944 0.9762  0.3881  0.9762  0.3881  ?       ?       8.8822  2.1944 ?       ?      ?              ?         
1 1 1 10  -32 4  o 3.9303  1.6665 0.0000  0.0000  ?       ?       0.0531  0.2275  ?       ?      3.9303  1.6665 ?              ?         
1 1 1 10  -32 5  o 4.2440  1.1837 0.1041  0.1637  -0.1175 0.2531  0.2634  0.2146  3.5074  1.6024 4.9806  1.7426 -1.473234      2.367351  
1 1 1 10  -32 6  o 2.8281  1.3454 0.0000  0.0000  ?       ?       -0.2233 0.2072  ?       ?      2.8281  1.3454 ?              ?         
1 1 1 10  -32 7  o 11.124  2.0803 1.4748  0.4457  1.4748  0.4457  ?       ?       11.124  2.0803 ?       ?      ?              ?         
1 1 1 10  -32 8  o 9.3029  1.2744 1.2421  0.2434  0.2462  0.4032  1.8136  0.3054  5.4948  2.2671 13.111  1.1646 -7.616186      2.548710  
1 1 1 10  -32 9  o 9.9924  2.3190 0.8192  0.3797  0.5213  0.4024  3.2328  1.1456  6.5474  2.3766 13.438  3.9827 -6.890164      4.637918  
1 1 1 10  -32 10 o 7.4443  3.3751 0.0000  0.0000  ?       ?       0.7276  1.0827  ?       ?      7.4443  3.3751 ?              ?         
1 1 1 10  -32 12 o 2.7035  0.9159 -0.3296 0.1474  -0.1024 0.2117  -0.5434 0.2053  3.2124  1.4668 2.1946  1.0973 1.017859       1.831801  
1 1 1 10  -32 13 o 6.0635  0.9976 0.3526  0.1467  0.7991  0.2239  0.0168  0.1941  8.6192  1.2986 3.5078  1.5146 5.111442       1.995112  
1 1 1 10  -32 14 o 3.4030  1.5187 -0.0328 0.2112  -0.0328 0.2112  ?       ?       3.4030  1.5187 ?       ?      ?              ?         
1 1 1 10  -31 0  f 19.438  1.1140 3.9512  0.4331  3.9512  0.4331  ?       ?       19.438  1.1140 ?       ?      ?              ?         
1 1 1 10  -31 1  f 17.304  0.8930 2.5369  0.2767  1.6902  0.3191  5.1001  0.5552  12.645  1.2618 21.963  1.2640 -9.318161      1.786049  
1 1 1 10  -31 2  o 8.3624  3.5338 0.0000  0.0000  ?       ?       0.9375  1.0174  ?       ?      8.3624  3.5338 ?              ?         
1 1 1 10  -31 3  f 8.7726  2.2607 0.5861  0.3564  0.3855  0.3780  2.1953  1.0706  6.0613  2.2863 11.484  3.9008 -5.422604      4.521461  
1 1 1 10  -31 4  o 6.6966  1.6240 0.0000  0.0000  ?       ?       0.5061  0.2156  ?       ?      6.6966  1.6240 ?              ?         
1 1 1 10  -31 6  o 13.481  1.1375 1.8973  0.3067  1.8973  0.3067  ?       ?       13.481  1.1375 ?       ?      ?              ?         
1 1 1 10  -31 7  o 7.2702  1.8057 0.6085  0.2617  0.6085  0.2617  ?       ?       7.2702  1.8057 ?       ?      ?              ?         
1 1 1 10  -31 8  f 15.231  1.0456 2.4085  0.3185  2.4085  0.3185  ?       ?       15.231  1.0456 ?       ?      ?              ?         
1 1 1 10  -31 9  o 13.439  0.7674 1.8503  0.2045  1.6215  0.2690  2.1634  0.3147  12.476  1.0781 14.403  1.0925 -1.926736      1.534874  
1 1 1 10  -31 10 o 10.755  0.8531 1.2055  0.1786  0.8697  0.2400  1.6220  0.2673  9.0360  1.3279 12.474  1.0714 -3.438075      1.706208  
1 1 1 10  -31 11 o 13.787  0.8707 2.0057  0.2379  1.6749  0.3283  2.3719  0.3454  12.543  1.3086 15.031  1.1489 -2.488536      1.741400  
1 1 1 10  -31 12 o 4.1592  1.1446 0.0103  0.1483  0.3446  0.2507  -0.1696 0.1839  5.5601  1.8875 2.7583  1.2954 2.801805       2.289270  
1 1 1 10  -31 13 o 9.1177  1.0728 0.9521  0.1794  0.4509  0.2470  1.5111  0.2609  6.2184  1.8507 12.017  1.0856 -5.798738      2.145624  
1 1 1 10  -31 14 o 8.0194  1.7037 0.7468  0.2650  0.7468  0.2650  ?       ?       8.0194  1.7037 ?       ?      ?              ?         
1 1 1 10  -31 15 o 4.8184  1.6105 0.0000  0.0000  ?       ?       0.2557  0.1825  ?       ?      4.8184  1.6105 ?              ?         
1 1 1 10  -31 18 o 4.9696  2.4894 0.0000  0.0000  ?       ?       -1.6224 1.0722  ?       ?      4.9696  2.4894 ?              ?         
1 1 1 10  -30 0  o 9.4741  1.2677 0.0000  0.0000  ?       ?       0.9423  0.2402  ?       ?      9.4741  1.2677 ?              ?         
1 1 1 10  -30 1  o 10.952  1.2371 0.0000  0.0000  ?       ?       1.2526  0.2710  ?       ?      10.952  1.2371 ?              ?         
1 1 1 10  -30 2  o 17.337  1.0016 2.9097  0.3109  3.7935  0.6214  2.6146  0.3591  18.781  1.6543 15.893  1.1297 2.888757       2.003172  
1 1 1 10  -30 3  o 13.564  1.1082 0.0000  0.0000  ?       ?       1.9006  0.3006  ?       ?      13.564  1.1082 ?              ?         
1 1 1 10  -30 4  o 20.802  1.0776 4.6043  0.4450  4.5180  0.6663  4.6737  0.5979  20.545  1.6216 21.058  1.4196 -0.5133190     2.155221  
1 1 1 10  -30 5  o 7.3784  1.1687 0.7031  0.2063  -0.0372 0.3490  1.1005  0.2557  4.4769  1.9791 10.280  1.2435 -5.802994      2.337358  
1 1 1 10  -30 6  o 10.699  1.7393 1.2376  0.3722  1.2376  0.3722  ?       ?       10.699  1.7393 ?       ?      ?              ?         
1 1 1 10  -30 7  f 17.042  1.1082 0.0000  0.0000  ?       ?       3.0013  0.3777  ?       ?      17.042  1.1082 ?              ?         
1 1 1 10  -30 8  o 5.5564  1.0082 0.1158  0.1492  0.7914  0.2582  -0.2226 0.1827  8.4892  1.5798 2.6237  1.2529 5.865519       2.016338  
1 1 1 10  -30 9  o 10.272  1.2223 1.1028  0.2511  1.1028  0.2511  ?       ?       10.272  1.2223 ?       ?      ?              ?         
1 1 1 10  -30 10 o 11.433  1.0408 0.0000  0.0000  ?       ?       1.3528  0.2380  ?       ?      11.433  1.0408 ?              ?         
1 1 1 10  -30 11 f 18.314  1.0657 3.4813  0.3903  3.4813  0.3903  ?       ?       18.314  1.0657 ?       ?      ?              ?         
1 1 1 10  -30 12 o 3.3958  0.9738 -0.0630 0.1350  -0.5612 0.2321  0.1916  0.1659  2.4139  1.2025 4.3778  1.5322 -1.963843      1.947694  
1 1 1 10  -30 13 o 15.896  0.7614 2.5211  0.2335  2.2466  0.2884  3.0440  0.3980  14.745  0.9779 17.047  1.1674 -2.302067      1.522869  
1 1 1 10  -30 14 o 15.950  1.1254 0.0000  0.0000  ?       ?       2.6633  0.3590  ?       ?      15.950  1.1254 ?              ?         
1 1 1 10  -30 16 o 4.3435  1.2615 0.1343  0.1574  -0.0521 0.3647  0.1769  0.1745  4.4039  1.9797 4.2831  1.5639 0.1207843      2.522931  
1 1 1 10  -30 18 o 7.5536  0.8996 0.6199  0.1318  0.5765  0.1939  0.6572  0.1796  7.2095  1.3945 7.8977  1.1370 -0.6881561     1.799285  
1 1 1 10  -30 19 o 5.9443  1.5316 0.4118  0.1832  0.4118  0.1832  ?       ?       5.9443  1.5316 ?       ?      ?              ?         
1 1 1 10  -29 0  o 17.355  1.0423 3.1219  0.3401  3.3845  0.6007  2.9980  0.4126  17.728  1.6941 16.982  1.2148 0.7455330      2.084621  
1 1 1 10  -29 1  o 5.2174  1.6557 0.0000  0.0000  ?       ?       0.2913  0.1937  ?       ?      5.2174  1.6557 ?              ?         
1 1 1 10  -29 2  o 12.081  1.3573 1.9101  0.2752  0.8149  0.4422  2.6029  0.3517  8.2746  2.4788 15.888  1.1067 -7.613351      2.714678  
1 1 1 10  -29 3  o 21.361  1.3033 0.0000  0.0000  ?       ?       4.7575  0.5568  ?       ?      21.361  1.3033 ?              ?         
1 1 1 10  -29 4  o 3.9820  1.5889 0.0000  0.0000  ?       ?       0.1001  0.1903  ?       ?      3.9820  1.5889 ?              ?         
1 1 1 10  -29 5  o 17.166  0.7728 2.9651  0.2622  2.5493  0.3416  3.5617  0.4092  15.738  1.0854 18.594  1.1003 -2.856733      1.545581  
1 1 1 10  -29 6  o 9.4473  1.1596 0.0000  0.0000  ?       ?       0.9227  0.2191  ?       ?      9.4473  1.1596 ?              ?         
1 1 1 10  -29 7  o 10.990  1.2254 1.2541  0.2694  1.2541  0.2694  ?       ?       10.990  1.2254 ?       ?      ?              ?         
1 1 1 10  -29 8  o 15.290  0.7407 2.3999  0.2256  2.3568  0.3045  2.4525  0.3359  15.155  1.0046 15.425  1.0888 -0.2703381     1.481437  
1 1 1 10  -29 9  o 8.1137  1.1315 0.0000  0.0000  ?       ?       0.6811  0.1836  ?       ?      8.1137  1.1315 ?              ?         
1 1 1 10  -29 10 o 6.8508  0.9639 0.4382  0.1471  1.0487  0.2349  0.0444  0.1886  10.043  1.1694 3.6591  1.5327 6.383427       1.927889  
1 1 1 10  -29 11 f 2.3303  1.1616 -0.5448 0.2185  -0.5448 0.2185  ?       ?       2.3303  1.1616 ?       ?      ?              ?         
1 1 1 10  -29 12 o 22.777  0.8611 5.3533  0.3853  5.1849  0.4969  5.6071  0.6101  22.406  1.1088 23.149  1.3178 -0.7432060     1.722200  
1 1 1 10  -29 13 o 2.1729  1.0682 0.0000  0.0000  ?       ?       -0.3109 0.1599  ?       ?      2.1729  1.0682 ?              ?         
1 1 1 10  -29 14 o 3.7843  1.4589 0.0000  0.0000  ?       ?       0.1119  0.1566  ?       ?      3.7843  1.4589 ?              ?         
1 1 1 10  -29 16 o 3.6149  1.0702 -0.0436 0.1602  -0.8592 0.3437  0.1827  0.1810  2.8586  1.4293 4.3712  1.5934 -1.512576      2.140494  
1 1 1 10  -29 17 o 12.567  1.5911 1.7306  0.3999  1.7306  0.3999  ?       ?       12.567  1.5911 ?       ?      ?              ?         
1 1 1 10  -29 18 o 5.6226  1.0105 0.4063  0.1629  -0.5020 0.3544  0.6494  0.1834  3.3943  1.6494 7.8509  1.1678 -4.456602      2.020950  
1 1 1 10  -29 19 o 7.5724  1.6126 0.9065  0.3592  1.2166  0.3819  -1.4764 1.0585  10.030  1.9738 5.1147  2.5506 4.915442       3.225168  
1 1 1 10  -29 20 o 5.5256  1.8810 -0.2662 0.3556  -0.3835 0.3787  0.6088  1.0343  3.7199  1.7829 7.3314  3.3126 -3.611471      3.761920  
1 1 1 10  -29 21 o 5.7492  1.8871 -0.1791 0.1836  -0.2463 0.1871  1.5894  0.9593  2.5534  1.2309 8.9450  3.5679 -6.391619      3.774267  
1 1 1 10  -28 0  o 26.210  0.9814 7.0885  0.5094  7.0849  0.6753  7.0933  0.7758  26.260  1.2858 26.160  1.4829 0.9950256E-01  1.962721  
1 1 1 10  -28 1  o 21.356  0.8440 4.5938  0.3576  5.4315  0.5447  3.9591  0.4741  23.046  1.1817 19.667  1.2053 3.378830       1.687973  
1 1 1 10  -28 2  o 18.044  1.0117 2.9962  0.3206  4.1775  0.6700  2.6455  0.3651  19.990  1.6759 16.098  1.1339 3.891251       2.023487  
1 1 1 10  -28 3  o 8.7480  0.9853 0.7726  0.1682  0.8651  0.2751  0.7174  0.2126  9.1348  1.5057 8.3613  1.2714 0.7735167      1.970684  
1 1 1 10  -28 4  o 13.635  0.8319 1.8666  0.2205  1.3262  0.2927  2.5752  0.3352  11.365  1.2877 15.905  1.0537 -4.540568      1.663887  
1 1 1 10  -28 5  o 25.196  1.1998 6.4963  0.6046  6.4963  0.6046  ?       ?       25.196  1.1998 ?       ?      ?              ?         
1 1 1 10  -28 6  o 6.7036  1.1239 0.4977  0.1446  0.4259  0.2427  0.5373  0.1801  6.2816  1.8243 7.1256  1.3131 -0.8440528     2.247796  
1 1 1 10  -28 7  o 15.549  0.9739 2.4663  0.2917  1.6668  0.3906  3.4745  0.4387  12.669  1.5418 18.430  1.1902 -5.760930      1.947734  
1 1 1 10  -28 8  o 6.3550  1.9231 0.2343  0.2998  0.2834  0.3135  -0.2917 1.0254  5.6402  2.0914 7.0697  3.2280 -1.429528      3.846269  
1 1 1 10  -28 9  o 10.049  1.7924 1.4878  0.3709  1.7515  0.3989  -0.1981 1.0085  12.973  1.5373 7.1241  3.2383 5.849070       3.584709  
1 1 1 10  -28 10 o 6.5385  3.0549 0.0000  0.0000  ?       ?       -0.5020 0.9851  ?       ?      6.5385  3.0549 ?              ?         
1 1 1 10  -28 11 o 10.193  1.7660 1.5419  0.2301  1.6081  0.2365  0.3738  0.9932  12.556  0.9419 7.8309  3.4042 4.724905       3.532070  
1 1 1 10  -28 12 o 2.0848  1.0338 0.0000  0.0000  ?       ?       -0.3712 0.1626  ?       ?      2.0848  1.0338 ?              ?         
1 1 1 10  -28 13 o 3.0356  1.3262 0.0000  0.0000  ?       ?       -0.0189 0.1522  ?       ?      3.0356  1.3262 ?              ?         
1 1 1 10  -28 14 o 4.3503  1.0749 0.1883  0.1155  0.1324  0.1885  0.2218  0.1462  4.1303  1.5992 4.5703  1.4367 -0.4400239     2.149763  
1 1 1 10  -28 15 o 5.3232  1.6368 0.3074  0.1911  0.3074  0.1911  ?       ?       5.3232  1.6368 ?       ?      ?              ?         
1 1 1 10  -28 16 o 3.2240  1.4463 -0.0644 0.1937  -0.0644 0.1937  ?       ?       3.2240  1.4463 ?       ?      ?              ?         
1 1 1 10  -28 17 o 4.4329  0.8544 0.1192  0.1213  -0.3673 0.1890  0.4604  0.1582  2.3467  1.1560 6.5191  1.2585 -4.172331      1.708845  
1 1 1 10  -28 18 o 12.665  0.9881 0.0000  0.0000  ?       ?       1.6601  0.2503  ?       ?      12.665  0.9881 ?              ?         
1 1 1 10  -28 19 o 9.1548  1.0439 0.8728  0.1911  0.8728  0.1911  ?       ?       9.1548  1.0439 ?       ?      ?              ?         
1 1 1 10  -28 20 o 7.4329  0.9253 0.5795  0.1301  0.2513  0.1689  1.0595  0.2042  4.7863  1.5487 10.080  1.0130 -5.293274      1.850570  
1 1 1 10  -28 21 o 4.1491  0.8551 -0.0029 0.1215  -0.4758 0.1746  0.4417  0.1692  2.0104  1.0059 6.2878  1.3832 -4.277477      1.710298  
1 1 1 10  -28 22 o 3.2820  0.9730 -0.1006 0.1269  0.1946  0.1876  -0.3496 0.1723  4.3754  1.6188 2.1887  1.0802 2.186700       1.946086  
1 1 1 10  -28 23 o 3.0356  0.9867 -0.1214 0.1419  -0.2734 0.2171  -0.0079 0.1876  2.7545  1.3274 3.3166  1.4603 -0.5620580     1.973442  
1 1 1 10  -27 1  o 17.932  0.8240 3.2710  0.2954  3.1990  0.4107  3.3482  0.4253  17.730  1.1581 18.135  1.1726 -0.4048920     1.648085  
1 1 1 10  -27 2  o 20.419  1.5394 4.2953  0.6286  4.2953  0.6286  ?       ?       20.419  1.5394 ?       ?      ?              ?         
1 1 1 10  -27 3  o 8.2596  2.1932 0.5408  0.3200  0.5137  0.3347  0.8302  1.0932  6.9514  2.1716 9.5677  3.8112 -2.616313      4.386478  
1 1 1 10  -27 4  o 20.068  1.9412 5.2647  0.5093  5.7236  0.5641  3.2417  1.1844  23.716  1.1892 16.420  3.6958 7.296419       3.882442  
1 1 1 10  -27 5  o 12.329  0.9086 1.4454  0.2107  0.8918  0.2654  2.3887  0.3465  9.3257  1.4232 15.333  1.1299 -6.007115      1.817173  
1 1 1 10  -27 6  o 16.941  1.0467 2.9105  0.3547  2.9105  0.3547  ?       ?       16.941  1.0467 ?       ?      ?              ?         
1 1 1 10  -27 7  o 24.009  1.1464 5.8650  0.5505  5.8650  0.5505  ?       ?       24.009  1.1464 ?       ?      ?              ?         
1 1 1 10  -27 8  o 13.832  1.0263 0.0000  0.0000  ?       ?       1.9415  0.2839  ?       ?      13.832  1.0263 ?              ?         
1 1 1 10  -27 9  o 26.408  0.9312 7.1251  0.4851  6.9821  0.6332  7.3282  0.7547  26.139  1.2113 26.676  1.4146 -0.5363426     1.862317  
1 1 1 10  -27 10 o 5.0926  1.0379 0.2702  0.1317  -0.0011 0.2079  0.4521  0.1703  3.6686  1.5754 6.5166  1.3517 -2.848030      2.075839  
1 1 1 10  -27 11 o 7.0562  0.9935 0.5686  0.1344  0.3156  0.2055  0.7580  0.1778  5.4797  1.6995 8.6327  1.0296 -3.153014      1.987021  
1 1 1 10  -27 12 f 5.7192  0.9200 0.3526  0.1279  -0.0213 0.1918  0.6520  0.1716  3.4381  1.4952 8.0003  1.0725 -4.562249      1.840094  
1 1 1 10  -27 13 o 9.9591  0.8332 1.0417  0.1576  0.9286  0.2595  1.1077  0.1983  9.4779  1.3692 10.440  0.9497 -0.9625368     1.666335  
1 1 1 10  -27 14 o 4.2772  1.0256 0.1735  0.1200  -0.0787 0.2147  0.2880  0.1447  3.3905  1.5217 5.1639  1.3756 -1.773420      2.051253  
1 1 1 10  -27 15 o 8.6620  0.7891 0.7666  0.1317  0.8039  0.2198  0.7458  0.1644  8.7900  1.2501 8.5341  0.9633 0.2558994      1.578222  
1 1 1 10  -27 16 o 4.5513  1.0694 0.1891  0.1079  0.3034  0.1944  0.1383  0.1297  5.2794  1.6565 3.8231  1.3528 1.456276       2.138740  
1 1 1 10  -27 17 o 13.186  0.6726 1.7795  0.1773  1.7184  0.2469  1.8446  0.2547  12.952  0.9533 13.420  0.9490 -0.4682722     1.345173  
1 1 1 10  -27 18 f 6.2606  1.2279 0.0000  0.0000  ?       ?       0.4234  0.1483  ?       ?      6.2606  1.2279 ?              ?         
1 1 1 10  -27 19 o 11.864  0.9036 0.0000  0.0000  ?       ?       1.4462  0.2144  ?       ?      11.864  0.9036 ?              ?         
1 1 1 10  -27 20 o 6.2927  0.9149 0.4334  0.1107  0.4366  0.1667  0.4308  0.1481  6.2854  1.3644 6.3000  1.2191 -0.1465750E-01 1.829748  
1 1 1 10  -27 21 o 7.0567  1.3120 0.5452  0.1782  0.5452  0.1782  ?       ?       7.0567  1.3120 ?       ?      ?              ?         
1 1 1 10  -27 22 o 5.8766  1.0721 0.3889  0.1306  0.2591  0.1776  0.5419  0.1929  4.8264  1.5887 6.9267  1.4399 -2.100253      2.144179  
1 1 1 10  -27 23 f 6.5708  1.5081 0.4981  0.1941  0.4981  0.1941  ?       ?       6.5708  1.5081 ?       ?      ?              ?         
1 1 1 10  -27 24 o 6.0931  1.6856 0.4425  0.2122  0.4425  0.2122  ?       ?       6.0931  1.6856 ?       ?      ?              ?         
1 1 1 10  -26 0  o 26.479  1.2998 7.1267  0.6883  7.1267  0.6883  ?       ?       26.479  1.2998 ?       ?      ?              ?         
1 1 1 10  -26 1  o 34.890  1.5781 12.465  1.1012  12.465  1.1012  ?       ?       34.890  1.5781 ?       ?      ?              ?         
1 1 1 10  -26 2  o 27.232  1.2986 7.5342  0.7073  7.5342  0.7073  ?       ?       27.232  1.2986 ?       ?      ?              ?         
1 1 1 10  -26 3  o 5.9009  1.9633 0.3453  0.2712  0.3453  0.2712  ?       ?       5.9009  1.9633 ?       ?      ?              ?         
1 1 1 10  -26 4  f 23.933  0.8969 5.8351  0.4277  6.2183  0.5937  5.4218  0.6166  24.772  1.1983 23.094  1.3349 1.677485       1.793873  
1 1 1 10  -26 6  o 19.829  1.0113 3.9514  0.3970  3.2554  0.5301  4.8399  0.5990  17.855  1.4846 21.803  1.3735 -3.948462      2.022515  
1 1 1 10  -26 7  o 12.743  1.0024 1.7591  0.2378  1.0980  0.3508  2.3211  0.3234  10.335  1.6971 15.152  1.0673 -4.816504      2.004826  
1 1 1 10  -26 8  o 24.521  1.6224 6.1687  0.7957  6.1687  0.7957  ?       ?       24.521  1.6224 ?       ?      ?              ?         
1 1 1 10  -26 9  o 23.066  1.1137 5.3890  0.5138  5.3890  0.5138  ?       ?       23.066  1.1137 ?       ?      ?              ?         
1 1 1 10  -26 10 o 19.927  0.7877 3.9692  0.3053  3.7889  0.3853  4.2735  0.5006  19.356  0.9954 20.498  1.2212 -1.142458      1.575437  
1 1 1 10  -26 11 o 23.980  1.1174 5.8413  0.5359  5.8413  0.5359  ?       ?       23.980  1.1174 ?       ?      ?              ?         
1 1 1 10  -26 12 o 13.604  1.0089 0.0000  0.0000  ?       ?       1.8772  0.2745  ?       ?      13.604  1.0089 ?              ?         
1 1 1 10  -26 13 o 11.112  0.9403 0.0000  0.0000  ?       ?       1.2518  0.2090  ?       ?      11.112  0.9403 ?              ?         
1 1 1 10  -26 14 o 18.580  0.9478 3.5024  0.3522  3.5024  0.3522  ?       ?       18.580  0.9478 ?       ?      ?              ?         
1 1 1 10  -26 15 o 12.117  0.6210 1.4575  0.1488  1.7999  0.2284  1.2052  0.1961  13.332  0.8567 10.903  0.8992 2.429465       1.241937  
1 1 1 10  -26 16 o 9.0649  1.0576 0.8425  0.1917  0.8425  0.1917  ?       ?       9.0649  1.0576 ?       ?      ?              ?         
1 1 1 10  -26 17 o 4.7770  0.7904 0.2320  0.1143  -0.3405 0.2010  0.5060  0.1390  2.5303  1.2327 7.0237  0.9897 -4.493432      1.580850  
1 1 1 10  -26 18 o 4.0790  0.9919 0.1091  0.1092  0.3044  0.1695  -0.0297 0.1429  5.2732  1.5223 2.8848  1.2719 2.388422       1.983753  
1 1 1 10  -26 19 o 11.013  1.2114 2.5093  0.3070  3.1610  0.3286  -1.9548 0.8600  17.556  0.9359 4.4694  2.2348 13.08675       2.422892  
1 1 1 10  -26 20 o 6.7773  1.2500 0.4964  0.1631  0.4964  0.1631  ?       ?       6.7773  1.2500 ?       ?      ?              ?         
1 1 1 10  -26 21 o 5.3100  1.3651 0.0000  0.0000  ?       ?       0.3120  0.1457  ?       ?      5.3100  1.3651 ?              ?         
1 1 1 10  -26 23 o 2.3731  0.8257 -0.3729 0.1349  -0.4645 0.1822  -0.2616 0.2009  2.0919  1.0453 2.6542  1.2785 -0.5623207     1.651449  
1 1 1 10  -26 24 o 6.9462  1.0358 0.4680  0.1598  0.0969  0.2024  1.0819  0.2604  3.9132  1.6092 9.9792  1.3047 -6.065954      2.071616  
1 1 1 10  -26 25 o 4.7648  1.7987 0.2351  0.2341  0.2351  0.2341  ?       ?       4.7648  1.7987 ?       ?      ?              ?         
1 1 1 10  -25 0  o 22.941  0.8677 5.3185  0.3961  5.2546  0.5328  5.3975  0.5923  22.799  1.1685 23.082  1.2831 -0.2824364     1.735449  
1 1 1 10  -25 1  o 54.903  2.4095 31.489  2.6458  31.489  2.6458  ?       ?       54.903  2.4095 ?       ?      ?              ?         
1 1 1 10  -25 2  o 21.663  1.1330 4.8015  0.4794  4.6898  0.7595  4.8754  0.6180  21.407  1.7740 21.919  1.4097 -0.5120182     2.265924  
1 1 1 10  -25 3  o 18.375  1.0285 3.4614  0.3667  3.2868  0.5868  3.5733  0.4697  17.955  1.6340 18.796  1.2495 -0.8409901     2.057019  
1 1 1 10  -25 4  o 37.731  1.6558 14.523  1.2495  14.523  1.2495  ?       ?       37.731  1.6558 ?       ?      ?              ?         
1 1 1 10  -25 5  o 18.102  1.0671 3.3048  0.3863  3.3048  0.3863  ?       ?       18.102  1.0671 ?       ?      ?              ?         
1 1 1 10  -25 7  o 12.081  1.1525 1.4749  0.2785  1.4749  0.2785  ?       ?       12.081  1.1525 ?       ?      ?              ?         
1 1 1 10  -25 8  o 15.197  1.0180 2.3285  0.3094  2.3285  0.3094  ?       ?       15.197  1.0180 ?       ?      ?              ?         
1 1 1 10  -25 9  o 7.5409  0.9846 0.6345  0.1370  0.4295  0.2194  0.7654  0.1753  6.3681  1.6928 8.7137  1.0061 -2.345613      1.969230  
1 1 1 10  -25 10 o 13.148  0.6695 1.7373  0.1758  1.8390  0.2574  1.6483  0.2407  13.507  0.9527 12.789  0.9410 0.7180405      1.339022  
1 1 1 10  -25 11 o 13.743  0.9718 0.0000  0.0000  ?       ?       1.9060  0.2671  ?       ?      13.743  0.9718 ?              ?         
1 1 1 10  -25 12 o 17.650  0.9354 3.1425  0.3302  3.1425  0.3302  ?       ?       17.650  0.9354 ?       ?      ?              ?         
1 1 1 10  -25 13 o 25.227  1.1534 6.4628  0.5819  6.4628  0.5819  ?       ?       25.227  1.1534 ?       ?      ?              ?         
1 1 1 10  -25 14 o 12.462  0.8917 1.5697  0.2223  1.5697  0.2223  ?       ?       12.462  0.8917 ?       ?      ?              ?         
1 1 1 10  -25 15 f 18.192  0.9135 3.3524  0.3324  3.3524  0.3324  ?       ?       18.192  0.9135 ?       ?      ?              ?         
1 1 1 10  -25 16 o 7.3462  1.0970 0.5502  0.1612  0.5502  0.1612  ?       ?       7.3462  1.0970 ?       ?      ?              ?         
1 1 1 10  -25 18 o 8.3765  0.7226 0.7347  0.1177  0.5496  0.1683  0.9118  0.1646  7.2933  1.1538 9.4598  0.8703 -2.166557      1.445191  
1 1 1 10  -25 19 f 12.671  0.9703 0.0000  0.0000  ?       ?       1.6499  0.2459  ?       ?      12.671  0.9703 ?              ?         
1 1 1 10  -25 20 o 10.378  0.9673 0.6056  0.1395  2.2316  0.4353  0.4196  0.1472  14.500  1.5012 6.2562  1.2202 8.243919       1.934508  
1 1 1 10  -25 21 o 3.6435  1.7257 -0.3207 0.3376  -0.3207 0.3376  ?       ?       3.6435  1.7257 ?       ?      ?              ?         
1 1 1 10  -25 22 o 9.8594  1.9536 1.1295  0.3715  1.1295  0.3715  ?       ?       9.8594  1.9536 ?       ?      ?              ?         
1 1 1 10  -25 23 o 4.1974  1.4924 -0.6134 0.3100  -0.5855 0.3330  -0.7948 0.8495  3.1275  1.5387 5.2672  2.5576 -2.139751      2.984825  
1 1 1 10  -25 24 o 5.5968  1.4100 0.3975  0.2013  0.4983  0.2057  -1.8669 0.9746  6.5570  1.5840 4.6366  2.3331 1.920350       2.820045  
1 1 1 10  -25 25 o 5.0163  1.9154 0.0000  0.0000  ?       ?       0.2640  0.2680  ?       ?      5.0163  1.9154 ?              ?         
1 1 1 10  -25 26 o 3.2412  1.5662 0.0000  0.0000  ?       ?       -0.3701 0.3080  ?       ?      3.2412  1.5662 ?              ?         
1 1 1 10  -24 0  o 32.693  1.0775 10.839  0.7042  11.344  1.0111  10.362  0.9813  33.437  1.5120 31.950  1.5356 1.486860       2.155091  
1 1 1 10  -24 1  o 17.065  0.8123 2.9186  0.2764  2.6871  0.3742  3.1964  0.4100  16.326  1.1462 17.805  1.1514 -1.479410      1.624624  
1 1 1 10  -24 2  o 37.629  1.2038 14.343  0.9038  15.456  1.3343  13.400  1.2287  38.968  1.7120 36.290  1.6928 2.677582       2.407630  
1 1 1 10  -24 3  o 45.559  1.9733 21.243  1.7980  21.243  1.7980  ?       ?       45.559  1.9733 ?       ?      ?              ?         
1 1 1 10  -24 4  o 31.139  1.4007 9.8116  0.8723  9.8116  0.8723  ?       ?       31.139  1.4007 ?       ?      ?              ?         
1 1 1 10  -24 5  o 13.164  0.7628 1.7048  0.1976  1.9730  0.3157  1.5319  0.2534  13.991  1.1281 12.337  1.0270 1.654434       1.525588  
1 1 1 10  -24 6  o 17.487  0.7630 3.0501  0.2653  2.8017  0.3529  3.3731  0.4024  16.679  1.0580 18.296  1.0997 -1.616924      1.525957  
1 1 1 10  -24 7  o 8.0997  1.1502 0.0000  0.0000  ?       ?       0.6617  0.1863  ?       ?      8.0997  1.1502 ?              ?         
1 1 1 10  -24 8  o 12.601  1.0509 1.5995  0.2648  1.5995  0.2648  ?       ?       12.601  1.0509 ?       ?      ?              ?         
1 1 1 10  -24 9  o 13.822  0.9890 1.9230  0.2734  1.9230  0.2734  ?       ?       13.822  0.9890 ?       ?      ?              ?         
1 1 1 10  -24 10 o 16.147  0.6920 2.5672  0.2208  2.2525  0.2865  3.0272  0.3464  14.958  0.9577 17.336  0.9992 -2.377615      1.384032  
1 1 1 10  -24 11 o 18.376  0.9646 3.4020  0.3545  3.4020  0.3545  ?       ?       18.376  0.9646 ?       ?      ?              ?         
1 1 1 10  -24 12 o 4.9117  0.9011 0.2485  0.1368  -0.6780 0.3025  0.4867  0.1534  2.8809  1.4241 6.9425  1.1045 -4.061503      1.802202  
1 1 1 10  -24 13 o 27.527  1.7732 7.8000  0.9762  7.8000  0.9762  ?       ?       27.527  1.7732 ?       ?      ?              ?         
1 1 1 10  -24 14 o 17.450  1.7556 3.4132  0.4671  3.5232  0.5267  3.0077  1.0109  18.586  1.4168 16.315  3.2126 2.271561       3.511129  
1 1 1 10  -24 15 o 10.000  1.9235 1.1925  0.3270  1.2658  0.3500  0.6899  0.9165  11.089  1.5780 8.9113  3.5085 2.178118       3.847017  
1 1 1 10  -24 16 o 7.5613  1.8585 0.4073  0.1683  0.3894  0.1717  0.8439  0.8487  6.0355  1.4407 9.0872  3.4265 -3.051652      3.717033  
1 1 1 10  -24 17 o 9.6035  2.0563 0.9308  0.3265  0.8826  0.3497  1.2578  0.9117  8.9515  2.0039 10.256  3.5914 -1.304077      4.112615  
1 1 1 10  -24 19 o 9.4560  0.8971 0.0000  0.0000  ?       ?       0.9109  0.1697  ?       ?      9.4560  0.8971 ?              ?         
1 1 1 10  -24 20 o 5.5133  0.9319 0.3281  0.1013  0.3707  0.1502  0.2926  0.1371  5.8409  1.3172 5.1857  1.3187 0.6551547      1.863894  
1 1 1 10  -24 21 o 16.070  0.6820 2.6210  0.2168  2.4806  0.2834  2.8190  0.3366  15.578  0.9097 16.562  1.0162 -0.9841461     1.363916  
1 1 1 10  -24 23 o 4.5090  1.0419 0.1176  0.1333  -0.1259 0.1776  0.4320  0.2018  2.8424  1.3160 6.1757  1.6157 -3.333355      2.083825  
1 1 1 10  -24 24 o 7.4025  1.0540 0.4846  0.1575  0.1718  0.1898  1.1747  0.2820  4.3263  1.6227 10.479  1.3456 -6.152558      2.108045  
1 1 1 10  -24 25 o 2.9404  1.4348 0.0000  0.0000  ?       ?       -0.4303 0.2764  ?       ?      2.9404  1.4348 ?              ?         
1 1 1 10  -24 26 o 11.643  1.1265 1.5003  0.2576  1.9500  0.3969  1.1731  0.3386  13.188  1.5050 10.098  1.6767 3.090002       2.253014  
1 1 1 10  -23 0  o 31.810  1.0698 10.230  0.6780  10.246  0.9199  10.212  1.0032  31.852  1.4440 31.769  1.5789 0.8257675E-01  2.139635  
1 1 1 10  -23 1  o 22.856  1.2174 5.2599  0.5565  5.2599  0.5565  ?       ?       22.856  1.2174 ?       ?      ?              ?         
1 1 1 10  -23 2  o 35.198  1.1408 12.541  0.8017  12.603  1.1031  12.470  1.1671  35.304  1.5623 35.092  1.6629 0.2120781      2.281638  
1 1 1 10  -23 3  o 6.5399  0.9213 0.4097  0.1701  -0.3791 0.2582  1.0149  0.2261  3.0347  1.4587 10.045  1.1256 -7.010496      1.842539  
1 1 1 10  -23 4  o 25.032  1.2112 6.3086  0.6064  6.3086  0.6064  ?       ?       25.032  1.2112 ?       ?      ?              ?         
1 1 1 10  -23 5  o 57.453  2.4811 33.963  2.8509  33.963  2.8509  ?       ?       57.453  2.4811 ?       ?      ?              ?         
1 1 1 10  -23 6  o 11.580  1.1746 1.3499  0.2720  1.3499  0.2720  ?       ?       11.580  1.1746 ?       ?      ?              ?         
1 1 1 10  -23 7  f 28.936  1.7858 7.5324  0.9496  14.006  1.6870  4.5301  1.1489  36.964  2.2819 20.908  2.7475 16.05638       3.571517  
1 1 1 10  -23 8  o 20.305  1.8722 4.9128  0.6345  6.1751  0.7997  2.7681  1.0424  24.690  1.6195 15.921  3.3762 8.768651       3.744486  
1 1 1 10  -23 9  o 31.378  1.4500 10.741  0.8423  12.515  1.0719  7.8775  1.3619  35.151  1.5247 27.605  2.4667 7.546331       2.899912  
1 1 1 10  -23 10 o 12.056  0.6984 1.4672  0.1676  1.4036  0.2459  1.5224  0.2291  11.807  1.0414 12.305  0.9310 -0.4981565     1.396880  
1 1 1 10  -23 11 o 16.905  0.6760 2.8767  0.2281  2.8996  0.3130  2.8508  0.3329  16.981  0.9218 16.830  0.9890 0.1506329      1.351939  
1 1 1 10  -23 12 o 20.313  0.9815 4.1534  0.3988  4.1534  0.3988  ?       ?       20.313  0.9815 ?       ?      ?              ?         
1 1 1 10  -23 13 o 10.065  0.6610 1.0192  0.1321  1.0280  0.1996  1.0122  0.1762  10.100  0.9880 10.030  0.8786 0.6978416E-01  1.322088  
1 1 1 10  -23 14 o 2.6585  1.1589 0.0000  0.0000  ?       ?       -0.0215 0.1158  ?       ?      2.6585  1.1589 ?              ?         
1 1 1 10  -23 16 o 9.3525  0.6360 0.8823  0.1187  0.8785  0.1731  0.8857  0.1632  9.3308  0.9275 9.3741  0.8704 -0.4328728E-01 1.271919  
1 1 1 10  -23 18 o 7.9614  0.8826 0.0000  0.0000  ?       ?       0.6416  0.1405  ?       ?      7.9614  0.8826 ?              ?         
1 1 1 10  -23 19 o 3.8816  0.9838 0.1353  0.0969  0.0936  0.1568  0.1610  0.1233  3.7347  1.4557 4.0285  1.3237 -0.2938130     1.967515  
1 1 1 10  -23 20 o 5.4287  0.7808 0.3082  0.1059  -0.0776 0.1532  0.6611  0.1465  2.8002  1.2696 8.0572  0.9092 -5.257038      1.561544  
1 1 1 10  -23 21 o 5.0641  0.8659 0.2793  0.1038  0.0343  0.1560  0.4743  0.1392  3.3394  1.3959 6.7887  1.0249 -3.449260      1.731737  
1 1 1 10  -23 22 o 3.9022  1.4760 0.0000  0.0000  ?       ?       0.1244  0.1579  ?       ?      3.9022  1.4760 ?              ?         
1 1 1 10  -23 23 o 2.8929  1.3233 -0.1007 0.1732  -0.1007 0.1732  ?       ?       2.8929  1.3233 ?       ?      ?              ?         
1 1 1 10  -23 24 f 5.3425  1.2175 0.3200  0.1505  0.3787  0.1965  0.2367  0.2342  5.7829  1.6294 4.9021  1.8096 0.8807726      2.435036  
1 1 1 10  -23 25 o 5.2772  1.7313 0.3100  0.2109  0.3100  0.2109  ?       ?       5.2772  1.7313 ?       ?      ?              ?         
1 1 1 10  -23 26 o 4.6391  1.3386 0.1426  0.1895  0.0918  0.2369  0.2326  0.3156  4.1477  1.7263 5.1304  2.0464 -0.9826508     2.677299  
1 1 1 10  -23 27 o 5.8035  1.3906 0.4045  0.2093  0.5741  0.2736  0.1651  0.3249  6.8175  1.9232 4.7895  2.0092 2.027963       2.781296  
1 1 1 10  -22 0  o 23.348  1.1859 5.4776  0.5538  5.4776  0.5538  ?       ?       23.348  1.1859 ?       ?      ?              ?         
1 1 1 10  -22 1  o 16.894  0.8124 2.5989  0.2613  4.0247  0.4566  1.9043  0.3187  20.018  1.1404 13.769  1.1573 6.249528       1.624724  
1 1 1 10  -22 2  o 58.048  3.5671 35.095  4.1412  35.095  4.1412  ?       ?       58.048  3.5671 ?       ?      ?              ?         
1 1 1 10  -22 3  o 50.272  2.2542 26.031  2.2630  27.907  3.3038  24.373  3.1061  51.978  3.1781 48.566  3.1978 3.411892       4.508462  
1 1 1 10  -22 4  f 55.164  2.1343 31.888  2.2323  33.209  2.7866  29.520  3.7298  57.067  2.4415 53.262  3.5013 3.804585       4.268520  
1 1 1 10  -22 5  o 31.696  1.0362 10.050  0.6510  9.6212  0.8575  10.632  1.0002  30.917  1.3868 32.476  1.5399 -1.559559      2.072315  
1 1 1 10  -22 6  o 40.525  1.7448 16.602  1.4142  16.602  1.4142  ?       ?       40.525  1.7448 ?       ?      ?              ?         
1 1 1 10  -22 7  o 31.410  1.0329 9.9456  0.6460  9.9434  0.8735  9.9483  0.9598  31.418  1.3901 31.402  1.5283 0.1609230E-01  2.065897  
1 1 1 10  -22 8  o 35.882  1.5525 13.001  1.1142  13.001  1.1142  ?       ?       35.882  1.5525 ?       ?      ?              ?         
1 1 1 10  -22 9  o 10.096  0.9343 0.0000  0.0000  ?       ?       1.0234  0.1887  ?       ?      10.096  0.9343 ?              ?         
1 1 1 10  -22 10 f 23.019  1.0773 5.3282  0.4960  5.3282  0.4960  ?       ?       23.019  1.0773 ?       ?      ?              ?         
1 1 1 10  -22 11 o 20.926  1.0053 4.4011  0.4207  4.4011  0.4207  ?       ?       20.926  1.0053 ?       ?      ?              ?         
1 1 1 10  -22 12 o 21.214  0.9547 4.3394  0.3891  5.3111  0.6720  3.8492  0.4773  22.897  1.4674 19.531  1.2219 3.365879       1.909474  
1 1 1 10  -22 13 o 29.787  1.2918 9.0650  0.7695  8.8988  1.0779  9.2377  1.0988  29.509  1.8263 30.065  1.8274 -0.5561867     2.583601  
1 1 1 10  -22 14 o 12.272  0.7217 1.5025  0.1716  1.5748  0.2828  1.4603  0.2159  12.494  1.1317 12.050  0.8958 0.4430494      1.443325  
1 1 1 10  -22 15 o 10.124  1.1169 1.0351  0.2261  1.0351  0.2261  ?       ?       10.124  1.1169 ?       ?      ?              ?         
1 1 1 10  -22 16 o 16.087  0.6385 2.6058  0.2044  2.5991  0.2753  2.6142  0.3050  16.070  0.8566 16.105  0.9470 -0.3518295E-01 1.276985  
1 1 1 10  -22 18 o 16.333  0.9795 0.0000  0.0000  ?       ?       2.6995  0.3200  ?       ?      16.333  0.9795 ?              ?         
1 1 1 10  -22 19 o 8.0260  0.9316 0.6528  0.1495  0.6528  0.1495  ?       ?       8.0260  0.9316 ?       ?      ?              ?         
1 1 1 10  -22 20 o 17.935  0.8741 3.2567  0.3135  3.2567  0.3135  ?       ?       17.935  0.8741 ?       ?      ?              ?         
1 1 1 10  -22 21 o 9.4004  0.6323 0.8734  0.1164  0.6637  0.1520  1.1709  0.1811  8.0662  0.9421 10.735  0.8435 -2.668545      1.264543  
1 1 1 10  -22 22 o 4.4932  1.5785 0.0000  0.0000  ?       ?       0.1987  0.1762  ?       ?      4.4932  1.5785 ?              ?         
1 1 1 10  -22 23 o 10.742  0.9704 1.1843  0.2085  1.1843  0.2085  ?       ?       10.742  0.9704 ?       ?      ?              ?         
1 1 1 10  -22 24 o 2.8918  1.3826 0.0000  0.0000  ?       ?       -0.2660 0.2241  ?       ?      2.8918  1.3826 ?              ?         
1 1 1 10  -22 26 o 8.9624  1.1659 0.8219  0.1959  0.6210  0.2369  1.2553  0.3480  7.3322  1.6548 10.593  1.6429 -3.260442      2.331840  
1 1 1 10  -22 27 f 4.8923  1.3726 -0.0038 0.2360  -0.4184 0.3128  0.5443  0.3596  3.2160  1.5586 6.5686  2.2599 -3.352605      2.745254  
1 1 1 10  -21 0  o 27.152  1.5319 7.2160  0.7583  6.8859  0.8939  8.0630  1.4320  26.143  1.7097 28.162  2.5425 -2.019245      3.063873  
1 1 1 10  -21 2  o 46.170  1.4264 21.510  1.3154  21.168  1.8084  21.894  1.9169  45.790  1.9747 46.549  2.0590 -0.7592087     2.852853  
1 1 1 10  -21 4  o 39.323  1.4536 15.666  1.0894  15.757  1.3522  15.498  1.8387  39.550  1.7096 39.096  2.3514 0.4534454      2.907212  
1 1 1 10  -21 6  o 29.588  0.9781 8.7970  0.5771  8.7545  0.7859  8.8468  0.8503  29.516  1.3312 29.660  1.4334 -0.1438904     1.956235  
1 1 1 10  -21 7  o 27.244  1.2186 7.4915  0.6634  7.2102  0.9439  7.7661  0.9326  26.733  1.7655 27.756  1.6801 -1.022968      2.437174  
1 1 1 10  -21 8  o 36.555  1.5715 13.479  1.1421  14.320  1.7297  12.828  1.5208  37.540  2.3039 35.569  2.1378 1.970753       3.142931  
1 1 1 10  -21 9  o 13.040  0.8519 1.4950  0.1954  2.1815  0.4107  1.2941  0.2222  14.722  1.3950 11.358  0.9782 3.364453       1.703740  
1 1 1 10  -21 10 o 21.164  0.7966 4.4838  0.3327  4.4003  0.4347  4.6021  0.5171  20.935  1.0382 21.394  1.2084 -0.4594669     1.593149  
1 1 1 10  -21 11 f 24.295  0.8441 5.9458  0.4091  6.4586  0.5803  5.4394  0.5767  25.343  1.1450 23.247  1.2405 2.096550       1.688118  
1 1 1 10  -21 12 o 41.725  1.2950 17.654  1.0796  18.650  1.5656  16.752  1.4908  42.846  1.8271 40.604  1.8358 2.242233       2.590026  
1 1 1 10  -21 13 o 30.671  0.9750 9.4016  0.5909  8.9123  0.7697  10.104  0.9221  29.727  1.2946 31.616  1.4583 -1.888855      1.950045  
1 1 1 10  -21 14 o 14.501  0.6044 2.1127  0.1747  2.1140  0.2377  2.1112  0.2577  14.509  0.8190 14.494  0.8892 0.1522255E-01  1.208880  
1 1 1 10  -21 15 o 17.832  0.8813 3.1961  0.3143  3.1961  0.3143  ?       ?       17.832  0.8813 ?       ?      ?              ?         
1 1 1 10  -21 17 o 16.359  0.6331 2.6962  0.2049  2.7087  0.2711  2.6795  0.3130  16.412  0.8259 16.307  0.9597 0.1049862      1.266164  
1 1 1 10  -21 19 o 13.281  0.7847 1.7773  0.2084  1.7773  0.2084  ?       ?       13.281  0.7847 ?       ?      ?              ?         
1 1 1 10  -21 21 o 5.0373  1.3458 0.2705  0.1382  0.2705  0.1382  ?       ?       5.0373  1.3458 ?       ?      ?              ?         
1 1 1 10  -21 22 o 2.5355  1.1888 -0.1461 0.1525  -0.1461 0.1525  ?       ?       2.5355  1.1888 ?       ?      ?              ?         
1 1 1 10  -21 23 o 8.6839  1.0970 0.7808  0.1905  0.7808  0.1905  ?       ?       8.6839  1.0970 ?       ?      ?              ?         
1 1 1 10  -21 24 o 6.2936  0.9887 0.2876  0.1993  -0.6139 0.3004  0.9967  0.2664  2.8824  1.4234 9.7047  1.3726 -6.822366      1.977380  
1 1 1 10  -21 25 o 7.8383  1.7710 -0.1129 0.2775  -0.4236 0.2956  2.1912  0.8051  3.1385  1.5196 12.538  3.1995 -9.399619      3.542044  
1 1 1 10  -21 26 o 3.9210  1.6582 0.0545  0.2243  0.0545  0.2243  ?       ?       3.9210  1.6582 ?       ?      ?              ?         
1 1 1 10  -21 27 o 5.6427  1.3203 0.2042  0.1914  -0.0563 0.2323  0.7558  0.3379  3.5102  1.5788 7.7752  2.1167 -4.265018      2.640608  
1 1 1 10  -20 0  f 43.937  1.3701 19.323  1.1999  20.817  1.7880  18.100  1.6186  45.468  1.9663 42.406  1.9084 3.062572       2.740118  
1 1 1 10  -20 1  o 70.510  2.1279 49.954  2.9763  54.761  4.5767  46.431  3.9179  73.376  3.1186 67.644  2.8959 5.732727       4.255876  
1 1 1 10  -20 2  o 53.215  2.2700 28.573  2.4160  28.573  2.4160  ?       ?       53.215  2.2700 ?       ?      ?              ?         
1 1 1 10  -20 3  o 48.133  2.0624 23.386  1.9749  24.720  2.9787  22.340  2.6382  49.326  3.0194 46.941  2.8101 2.385101       4.124727  
1 1 1 10  -20 4  o 43.198  1.8557 18.893  1.6028  18.798  2.2889  18.984  2.2453  43.086  2.6562 43.311  2.5921 -0.2249985     3.711323  
1 1 1 10  -20 5  o 47.075  2.0080 22.325  1.8905  22.325  1.8905  ?       ?       47.075  2.0080 ?       ?      ?              ?         
1 1 1 10  -20 6  o 13.816  1.0808 1.9131  0.2986  1.9131  0.2986  ?       ?       13.816  1.0808 ?       ?      ?              ?         
1 1 1 10  -20 7  o 49.062  2.0810 24.292  2.0419  24.292  2.0419  ?       ?       49.062  2.0810 ?       ?      ?              ?         
1 1 1 10  -20 9  o 24.865  1.1482 6.2044  0.5710  6.2044  0.5710  ?       ?       24.865  1.1482 ?       ?      ?              ?         
1 1 1 10  -20 10 o 15.013  0.6962 2.2323  0.2075  2.0377  0.2739  2.4945  0.3179  14.256  0.9607 15.771  1.0079 -1.514992      1.392404  
1 1 1 10  -20 11 o 25.826  0.8642 6.7138  0.4452  6.8734  0.6116  6.5339  0.6492  26.159  1.1689 25.494  1.2733 0.6647377      1.728499  
1 1 1 10  -20 12 o 16.518  0.8840 2.7365  0.2920  2.7365  0.2920  ?       ?       16.518  0.8840 ?       ?      ?              ?         
1 1 1 10  -20 13 o 13.963  0.6352 1.9627  0.1764  2.0220  0.2395  1.8924  0.2608  14.197  0.8435 13.729  0.9498 0.4681616      1.270311  
1 1 1 10  -20 14 o 28.276  1.2458 8.0551  0.7045  8.0551  0.7045  ?       ?       28.276  1.2458 ?       ?      ?              ?         
1 1 1 10  -20 15 o 20.082  0.9505 4.0549  0.3818  4.0549  0.3818  ?       ?       20.082  0.9505 ?       ?      ?              ?         
1 1 1 10  -20 16 o 16.094  0.8317 2.6021  0.2677  2.6021  0.2677  ?       ?       16.094  0.8317 ?       ?      ?              ?         
1 1 1 10  -20 17 o 21.113  0.7405 4.4859  0.3090  4.4323  0.4059  4.5599  0.4765  20.976  0.9676 21.250  1.1211 -0.2733631     1.480962  
1 1 1 10  -20 18 o 26.229  1.1536 6.9562  0.6052  6.9562  0.6052  ?       ?       26.229  1.1536 ?       ?      ?              ?         
1 1 1 10  -20 19 o 11.889  0.5835 1.2456  0.1294  0.9409  0.1532  2.0050  0.2418  9.6697  0.7921 14.108  0.8570 -4.438750      1.167021  
1 1 1 10  -20 20 o 7.3977  1.0624 0.7206  0.1315  0.3036  0.2714  0.8485  0.1503  5.6236  1.9605 9.1717  0.8191 -3.548122      2.124703  
1 1 1 10  -20 21 o 4.5585  1.5824 -0.4093 0.2460  -0.4200 0.2589  -0.3103 0.7890  2.9190  1.4157 6.1979  2.8306 -3.278852      3.164894  
1 1 1 10  -20 22 o 4.1136  1.4091 -0.0414 0.1436  -0.0096 0.1463  -0.8955 0.7575  3.0456  1.3149 5.1816  2.4927 -2.136084      2.818211  
1 1 1 10  -20 23 o 9.2502  1.0928 0.8819  0.2022  0.8819  0.2022  ?       ?       9.2502  1.0928 ?       ?      ?              ?         
1 1 1 10  -20 24 o 8.8648  1.4404 0.0000  0.0000  ?       ?       0.8298  0.2554  ?       ?      8.8648  1.4404 ?              ?         
1 1 1 10  -20 26 o 8.7070  1.4535 0.9258  0.2719  0.4746  0.3942  1.3352  0.3755  6.4366  2.3507 10.977  1.7102 -4.540663      2.906991  
1 1 1 10  -20 28 o 3.6040  1.6445 -0.1044 0.2655  -0.1044 0.2655  ?       ?       3.6040  1.6445 ?       ?      ?              ?         
1 1 1 10  -19 0  o 42.257  1.8402 18.005  1.5535  17.878  2.2461  18.120  2.1509  42.106  2.6672 42.407  2.5360 -0.3010292     3.680379  
1 1 1 10  -19 1  o 59.867  3.5760 0.0000  0.0000  ?       ?       36.370  4.2816  ?       ?      59.867  3.5760 ?              ?         
1 1 1 10  -19 3  o 62.284  1.8750 38.489  2.3088  43.166  3.6119  35.258  3.0023  65.411  2.7609 59.156  2.5376 6.254570       3.749969  
1 1 1 10  -19 4  o 44.304  1.6109 20.034  1.3934  21.257  1.8190  18.298  2.1678  45.997  1.9773 42.610  2.5438 3.386887       3.221889  
1 1 1 10  -19 5  o 62.877  1.8882 39.675  2.3650  42.313  3.5418  37.553  3.1771  64.738  2.7355 61.016  2.6035 3.722130       3.776437  
1 1 1 10  -19 6  o 30.891  1.3730 9.5682  0.8483  9.5682  0.8483  ?       ?       30.891  1.3730 ?       ?      ?              ?         
1 1 1 10  -19 7  o 36.346  1.1425 13.261  0.8302  13.804  1.1849  12.738  1.1636  37.078  1.5978 35.614  1.6336 1.463791       2.285094  
1 1 1 10  -19 8  o 13.199  0.7167 1.6373  0.1832  2.2989  0.3061  1.2679  0.2287  15.148  1.0105 11.250  1.0166 3.898539       1.433359  
1 1 1 10  -19 10 o 40.247  1.8022 0.0000  0.0000  ?       ?       16.318  1.4507  ?       ?      40.247  1.8022 ?              ?         
1 1 1 10  -19 11 o 34.281  1.4729 11.820  1.0099  11.820  1.0099  ?       ?       34.281  1.4729 ?       ?      ?              ?         
1 1 1 10  -19 12 o 20.403  0.7367 4.1899  0.2995  4.3903  0.4130  3.9676  0.4350  20.923  0.9871 19.883  1.0940 1.039507       1.473474  
1 1 1 10  -19 13 o 11.421  0.8880 1.3081  0.2028  1.3081  0.2028  ?       ?       11.421  0.8880 ?       ?      ?              ?         
1 1 1 10  -19 14 o 4.6515  1.8533 0.1145  0.2586  0.1145  0.2586  ?       ?       4.6515  1.8533 ?       ?      ?              ?         
1 1 1 10  -19 15 o 29.672  1.8380 8.9472  1.0908  8.9472  1.0908  ?       ?       29.672  1.8380 ?       ?      ?              ?         
1 1 1 10  -19 16 o 13.946  1.5676 1.6021  0.2886  1.4683  0.3057  2.6971  0.8746  12.061  1.2673 15.830  2.8677 -3.769289      3.135258  
1 1 1 10  -19 17 o 11.443  1.4445 2.4728  0.2624  2.8621  0.2789  -0.5272 0.7741  16.880  0.8260 6.0070  2.7683 10.87263       2.888928  
1 1 1 10  -19 18 o 15.308  0.7914 2.3550  0.2423  2.3550  0.2423  ?       ?       15.308  0.7914 ?       ?      ?              ?         
1 1 1 10  -19 19 o 22.896  0.7962 5.3196  0.3603  5.4319  0.4777  5.1713  0.5489  23.198  1.0296 22.594  1.2147 0.6043816      1.592356  
1 1 1 10  -19 20 o 2.0895  0.6984 -0.1796 0.0805  -0.0464 0.1167  -0.3009 0.1113  2.5352  1.1301 1.6437  0.8208 0.8914278      1.396715  
1 1 1 10  -19 21 o 16.066  0.8366 2.6062  0.2688  2.6062  0.2688  ?       ?       16.066  0.8366 ?       ?      ?              ?         
1 1 1 10  -19 22 o 11.612  0.6844 1.3923  0.1558  1.6526  0.2162  1.1108  0.2248  12.782  0.8458 10.442  1.0763 2.339324       1.368854  
1 1 1 10  -19 23 o 8.2457  1.1678 0.7256  0.2052  1.3925  0.3050  0.1739  0.2774  11.591  1.3155 4.9001  1.9298 6.691163       2.335548  
1 1 1 10  -19 24 o 5.0028  1.9483 0.2073  0.2807  0.2073  0.2807  ?       ?       5.0028  1.9483 ?       ?      ?              ?         
1 1 1 10  -19 25 o 6.7091  1.2354 0.5265  0.1704  0.6274  0.2199  0.3751  0.2696  7.5608  1.5079 5.8574  1.9574 1.703310       2.470885  
1 1 1 10  -19 27 o 2.6814  1.3195 -0.4524 0.2450  -0.4524 0.2450  ?       ?       2.6814  1.3195 ?       ?      ?              ?         
1 1 1 10  -18 0  o 68.123  2.0350 46.462  2.7596  49.705  4.1540  43.900  3.6920  70.223  2.9577 66.023  2.7960 4.200142       4.070060  
1 1 1 10  -18 1  o 52.789  2.0025 25.839  1.8253  32.594  3.8572  23.890  2.0720  56.799  3.3955 48.779  2.1238 8.020119       4.004999  
1 1 1 10  -18 2  o 55.073  1.6581 30.080  1.8090  33.321  2.8025  27.766  2.3685  57.572  2.4339 52.574  2.2525 4.998051       3.316260  
1 1 1 10  -18 3  o 58.834  1.7719 33.823  2.0420  39.688  3.3208  30.258  2.5894  62.799  2.6440 54.868  2.3597 7.930721       3.543810  
1 1 1 10  -18 4  o 72.530  2.6009 54.137  3.7015  59.214  4.9394  47.633  5.5902  76.578  3.2251 68.483  4.0815 8.095062       5.201888  
1 1 1 10  -18 5  o 32.958  1.0704 10.891  0.7052  11.083  0.9874  10.692  1.0075  33.255  1.4846 32.661  1.5423 0.5937767      2.140779  
1 1 1 10  -18 6  o 71.684  2.1392 51.842  3.0657  52.950  4.4124  50.807  4.2626  72.419  3.0464 70.948  3.0040 1.471657       4.278420  
1 1 1 10  -18 8  o 60.087  2.5501 36.397  3.0646  36.397  3.0646  ?       ?       60.087  2.5501 ?       ?      ?              ?         
1 1 1 10  -18 9  o 49.370  1.4908 24.381  1.4660  26.233  2.1986  22.898  1.9670  51.041  2.1538 47.700  2.0619 3.340820       2.981660  
1 1 1 10  -18 10 o 11.559  0.7907 1.2162  0.1666  1.6458  0.3258  1.0641  0.1938  12.811  1.2715 10.307  0.9403 2.503387       1.581418  
1 1 1 10  -18 11 o 36.837  1.6969 13.752  1.2418  13.957  1.6700  13.498  1.8572  37.172  2.2464 36.502  2.5440 0.6692085      3.393829  
1 1 1 10  -18 12 o 34.749  1.4380 12.718  0.9557  14.895  1.2594  9.7621  1.4675  38.467  1.6370 31.031  2.3646 7.435839       2.875928  
1 1 1 10  -18 13 o 13.738  0.6236 1.8950  0.1705  1.9297  0.2310  1.8536  0.2526  13.878  0.8323 13.598  0.9289 0.2798538      1.247213  
1 1 1 10  -18 14 o 16.693  0.6606 2.7306  0.2143  2.5417  0.2688  3.0601  0.3550  15.924  0.8440 17.462  1.0164 -1.538912      1.321137  
1 1 1 10  -18 15 o 15.086  0.8272 2.2823  0.2496  2.2823  0.2496  ?       ?       15.086  0.8272 ?       ?      ?              ?         
1 1 1 10  -18 16 o 33.139  1.0482 11.042  0.6930  12.093  1.0211  10.145  0.9435  34.594  1.4759 31.683  1.4890 2.911041       2.096478  
1 1 1 10  -18 17 o 24.949  1.0905 6.2693  0.5441  6.2693  0.5441  ?       ?       24.949  1.0905 ?       ?      ?              ?         
1 1 1 10  -18 18 o 7.3192  0.7813 0.0000  0.0000  ?       ?       0.5379  0.1144  ?       ?      7.3192  0.7813 ?              ?         
1 1 1 10  -18 19 o 18.002  0.7076 3.2738  0.2489  3.3002  0.3204  3.2336  0.3953  18.110  0.8847 17.895  1.1046 0.2146893      1.415197  
1 1 1 10  -18 20 o 11.807  0.6372 1.3949  0.1499  1.2562  0.2028  1.5619  0.2226  11.164  0.9084 12.450  0.8939 -1.286350      1.274478  
1 1 1 10  -18 21 o 6.2169  1.1439 0.4044  0.1369  0.4044  0.1369  ?       ?       6.2169  1.1439 ?       ?      ?              ?         
1 1 1 10  -18 22 o 18.137  0.9109 3.3314  0.3304  3.3314  0.3304  ?       ?       18.137  0.9109 ?       ?      ?              ?         
1 1 1 10  -18 23 f 9.3352  1.0813 0.8885  0.2019  0.8885  0.2019  ?       ?       9.3352  1.0813 ?       ?      ?              ?         
1 1 1 10  -18 24 o 7.6097  1.7394 0.0000  0.0000  ?       ?       0.6451  0.2591  ?       ?      7.6097  1.7394 ?              ?         
1 1 1 10  -18 25 o 4.3341  1.1767 0.0998  0.1671  0.2928  0.2087  -0.2452 0.2790  5.2495  1.7224 3.4186  1.6038 1.830894       2.353447  
1 1 1 10  -18 26 o 3.2040  1.5415 0.0000  0.0000  ?       ?       -0.3695 0.2899  ?       ?      3.2040  1.5415 ?              ?         
1 1 1 10  -18 27 o 3.6434  1.5816 0.0055  0.2138  0.0055  0.2138  ?       ?       3.6434  1.5816 ?       ?      ?              ?         
1 1 1 10  -17 0  o 71.209  3.0592 50.999  4.3568  50.999  4.3568  ?       ?       71.209  3.0592 ?       ?      ?              ?         
1 1 1 10  -17 3  o 86.760  2.5998 73.969  4.4185  85.423  7.1742  66.968  5.6084  91.988  3.8995 81.533  3.4394 10.45482       5.199576  
1 1 1 10  -17 5  o 51.051  1.5473 25.787  1.5653  28.845  2.4222  23.594  2.0511  53.608  2.2592 48.494  2.1148 5.113789       3.094552  
1 1 1 10  -17 6  o 66.137  2.4344 43.425  2.9753  46.092  5.4248  42.278  3.5583  67.450  4.0214 64.824  2.7446 2.625885       4.868708  
1 1 1 10  -17 7  o 56.922  2.4483 32.426  2.7703  35.716  4.2114  29.916  3.6781  59.428  3.5433 54.416  3.3796 5.012188       4.896607  
1 1 1 10  -17 8  o 51.014  1.9120 26.684  1.8626  27.933  2.3439  24.542  3.0682  52.723  2.2229 49.304  3.1115 3.418530       3.823944  
1 1 1 10  -17 9  o 24.956  1.2665 0.0000  0.0000  ?       ?       6.2388  0.6321  ?       ?      24.956  1.2665 ?              ?         
1 1 1 10  -17 10 o 48.261  1.4629 23.210  1.4041  25.382  2.1279  21.535  1.8687  50.236  2.1179 46.285  2.0187 3.951469       2.925851  
1 1 1 10  -17 11 o 82.798  2.4917 69.781  4.1192  72.725  6.0439  67.227  5.6290  84.398  3.5806 81.198  3.4662 3.200447       4.983489  
1 1 1 10  -17 12 o 30.486  1.3161 9.3244  0.8025  9.3244  0.8025  ?       ?       30.486  1.3161 ?       ?      ?              ?         
1 1 1 10  -17 13 o 25.202  0.8247 6.3808  0.4149  6.5543  0.5744  6.1916  0.5999  25.563  1.1235 24.840  1.2075 0.7230625      1.649339  
1 1 1 10  -17 14 o 18.941  0.6999 3.5927  0.2619  3.5658  0.3440  3.6297  0.4040  18.861  0.9120 19.021  1.0619 -0.1600838     1.399754  
1 1 1 10  -17 15 o 21.644  0.9334 4.7050  0.4034  4.8351  0.5907  4.5914  0.5522  21.921  1.3474 21.366  1.2921 0.5541344      1.866856  
1 1 1 10  -17 16 o 29.042  1.2336 8.5396  0.7162  8.6649  1.0311  8.4228  0.9956  29.243  1.7629 28.840  1.7260 0.4035187      2.467208  
1 1 1 10  -17 17 o 10.582  0.8573 1.1239  0.1814  1.1239  0.1814  ?       ?       10.582  0.8573 ?       ?      ?              ?         
1 1 1 10  -17 18 o 30.582  0.9650 9.4572  0.5880  9.3819  0.7964  9.5474  0.8720  30.464  1.3071 30.701  1.4201 -0.2374382     1.930081  
1 1 1 10  -17 19 o 13.154  0.5518 1.7470  0.1440  1.8201  0.1941  1.6574  0.2147  13.467  0.7207 12.842  0.8359 0.6241188      1.103677  
1 1 1 10  -17 20 o 5.8829  0.7748 0.2914  0.0965  0.0308  0.1200  0.7701  0.1626  3.0207  1.2398 8.7451  0.9294 -5.724388      1.549512  
1 1 1 10  -17 21 o 18.592  0.6961 3.3889  0.2488  3.1467  0.3071  3.8514  0.4245  17.673  0.8689 19.511  1.0878 -1.837881      1.392208  
1 1 1 10  -17 22 o 5.7246  0.8958 0.3461  0.1302  0.6885  0.1737  -0.0922 0.1966  8.2367  1.0547 3.2125  1.4483 5.024240       1.791613  
1 1 1 10  -17 24 o 9.0302  0.9561 0.8793  0.1615  0.9562  0.2083  0.7637  0.2556  9.6598  1.0783 8.4005  1.5793 1.259254       1.912263  
1 1 1 10  -17 25 o 5.1039  1.4899 0.1883  0.2037  0.2324  0.2196  -0.0840 0.5455  4.8798  1.7572 5.3281  2.4066 -0.4482918     2.979877  
1 1 1 10  -16 0  o 52.463  1.5852 27.161  1.6430  30.409  2.5784  24.941  2.1317  55.054  2.3417 49.873  2.1372 5.180820       3.170367  
1 1 1 10  -16 1  o 62.784  2.6542 0.0000  0.0000  ?       ?       39.584  3.3328  ?       ?      62.784  2.6542 ?              ?         
1 1 1 10  -16 2  f 60.681  1.8262 36.744  2.2057  39.181  3.3211  34.821  2.9504  62.463  2.6585 58.899  2.5046 3.564316       3.652482  
1 1 1 10  -16 3  o 38.407  1.7355 14.827  1.3309  15.668  1.8709  13.965  1.8935  39.516  2.3673 37.298  2.5384 2.217808       3.470929  
1 1 1 10  -16 4  o 43.566  2.6010 19.056  2.2663  19.056  2.2663  ?       ?       43.566  2.6010 ?       ?      ?              ?         
1 1 1 10  -16 5  o 62.820  1.8729 39.597  2.3519  40.456  3.3939  38.803  3.2620  63.473  2.6735 62.167  2.6236 1.305840       3.745800  
1 1 1 10  -16 7  o 71.575  2.1295 51.530  3.0483  51.970  4.3276  51.096  4.2944  71.878  3.0104 71.271  3.0128 0.6072922      4.258980  
1 1 1 10  -16 8  o 75.835  2.2557 57.896  3.4181  59.588  4.9622  56.369  4.7152  76.881  3.2272 74.789  3.1523 2.091835       4.511305  
1 1 1 10  -16 9  o 64.743  1.9335 42.082  2.4989  44.120  3.6743  40.328  3.4085  66.191  2.7755 63.296  2.6925 2.895824       3.866966  
1 1 1 10  -16 10 o 17.928  0.9751 3.2171  0.3496  3.2171  0.3496  ?       ?       17.928  0.9751 ?       ?      ?              ?         
1 1 1 10  -16 11 o 61.451  2.5971 38.367  3.1916  38.580  4.5487  38.161  4.4793  61.614  3.6912 61.288  3.6543 0.3261528      5.194116  
1 1 1 10  -16 12 o 27.786  1.1930 7.6759  0.6587  7.0924  0.8729  8.4470  1.0036  26.575  1.6424 28.996  1.7307 -2.420269      2.385925  
1 1 1 10  -16 13 o 19.606  0.8396 3.8437  0.3282  3.4385  0.4525  4.2932  0.4767  18.517  1.2219 20.694  1.1517 -2.177065      1.679140  
1 1 1 10  -16 14 o 21.525  0.7510 4.5597  0.3134  4.3158  0.3926  4.9882  0.5203  20.752  0.9458 22.298  1.1668 -1.545765      1.502002  
1 1 1 10  -16 15 o 26.656  1.1605 7.1334  0.6187  7.1334  0.6187  ?       ?       26.656  1.1605 ?       ?      ?              ?         
1 1 1 10  -16 16 o 23.924  1.0411 5.7460  0.4982  5.7460  0.4982  ?       ?       23.924  1.0411 ?       ?      ?              ?         
1 1 1 10  -16 17 o 21.541  0.7287 4.6096  0.3077  4.4104  0.3937  4.9220  0.4931  20.959  0.9393 22.123  1.1144 -1.163971      1.457453  
1 1 1 10  -16 18 o 12.728  0.5497 1.6268  0.1398  1.7026  0.1965  1.5494  0.1988  13.029  0.7542 12.426  0.7998 0.6022396      1.099318  
1 1 1 10  -16 19 o 19.128  0.8888 3.6780  0.3400  3.6780  0.3400  ?       ?       19.128  0.8888 ?       ?      ?              ?         
1 1 1 10  -16 20 o 6.3806  0.8272 0.4339  0.0999  0.4912  0.1302  0.3521  0.1556  6.9843  0.9324 5.7769  1.3666 1.207331       1.654378  
1 1 1 10  -16 21 f 7.0472  0.9246 0.4060  0.1249  0.1508  0.1489  1.0101  0.2292  4.1054  1.4503 9.9889  1.1473 -5.883517      1.849178  
1 1 1 10  -16 22 o 9.5029  1.1962 0.9181  0.2274  0.9181  0.2274  ?       ?       9.5029  1.1962 ?       ?      ?              ?         
1 1 1 10  -16 23 o 9.2114  2.8026 0.0000  0.0000  ?       ?       0.9738  0.5623  ?       ?      9.2114  2.8026 ?              ?         
1 1 1 10  -16 24 o 11.586  0.7301 1.2958  0.1616  1.1443  0.1966  1.6110  0.2835  10.618  0.9258 12.554  1.1291 -1.936099      1.460123  
1 1 1 10  -16 25 o 7.6350  1.5481 0.6768  0.2417  0.6498  0.4170  0.6904  0.2966  7.4694  2.4346 7.8006  1.9130 -0.3312078     3.096236  
1 1 1 10  -15 0  o 43.430  1.6196 18.422  1.2939  20.162  2.3970  17.707  1.5372  44.817  2.6741 42.043  1.8281 2.774357       3.239278  
1 1 1 10  -15 1  o 67.947  4.0988 0.0000  0.0000  ?       ?       46.576  5.5700  ?       ?      67.947  4.0988 ?              ?         
1 1 1 10  -15 2  o 96.705  2.8767 92.892  5.4961  103.439 8.6187  85.664  7.1352  101.221 4.2574 92.190  3.8698 9.030724       5.753329  
1 1 1 10  -15 3  o 44.995  1.3686 19.761  1.2087  23.009  1.9505  17.735  1.5400  47.915  2.0354 42.075  1.8301 5.839348       2.737127  
1 1 1 10  -15 4  o 69.004  2.5121 48.706  3.3438  51.112  4.2660  44.873  5.3845  71.318  2.9908 66.689  4.0370 4.628311       5.024177  
1 1 1 10  -15 5  o 73.132  2.1966 51.998  3.1287  61.564  5.1859  46.524  3.9231  78.218  3.3151 68.047  2.8827 10.17063       4.393112  
1 1 1 10  -15 6  o 53.619  1.6062 28.624  1.7133  30.866  2.5903  26.880  2.2843  55.467  2.3350 51.771  2.2061 3.695896       3.212353  
1 1 1 10  -15 7  o 43.639  1.3269 19.079  1.1579  19.538  1.6503  18.634  1.6250  44.156  1.8687 43.122  1.8842 1.034286       2.653735  
1 1 1 10  -15 8  o 46.097  1.9770 18.081  1.6091  14.950  1.8274  28.891  3.3950  38.602  2.3670 53.593  3.1673 -14.99146      3.954059  
1 1 1 10  -15 9  f 50.588  2.1280 25.753  2.1529  25.745  3.0577  25.761  3.0319  50.578  3.0228 50.597  2.9961 -0.1865768E-01 4.256035  
1 1 1 10  -15 10 o 20.170  1.0837 0.0000  0.0000  ?       ?       4.0725  0.4372  ?       ?      20.170  1.0837 ?              ?         
1 1 1 10  -15 11 o 53.424  1.6025 28.501  1.7046  30.637  2.5624  26.805  2.2831  55.201  2.3210 51.647  2.2103 3.554188       3.205036  
1 1 1 10  -15 12 o 39.214  1.6647 15.427  1.3056  15.427  1.3056  ?       ?       39.214  1.6647 ?       ?      ?              ?         
1 1 1 10  -15 13 o 23.455  0.7806 5.4233  0.3585  5.1033  0.4567  5.9371  0.5787  22.572  1.0117 24.339  1.1889 -1.766611      1.561114  
1 1 1 10  -15 14 o 17.365  0.6380 3.0018  0.2187  2.9102  0.2853  3.1324  0.3407  17.048  0.8367 17.682  0.9635 -0.6346741     1.276035  
1 1 1 10  -15 15 o 22.735  1.0023 5.1820  0.4558  5.1820  0.4558  ?       ?       22.735  1.0023 ?       ?      ?              ?         
1 1 1 10  -15 16 o 35.111  1.0818 12.353  0.7548  11.891  1.0038  12.954  1.1448  34.371  1.4603 35.851  1.5966 -1.480003      2.163688  
1 1 1 10  -15 19 o 18.515  0.8460 3.4436  0.3133  3.4436  0.3133  ?       ?       18.515  0.8460 ?       ?      ?              ?         
1 1 1 10  -15 20 o 13.632  1.2157 0.9115  0.2114  0.6665  0.2202  3.8161  0.7581  7.9888  1.4297 19.275  1.9666 -11.28634      2.431370  
1 1 1 10  -15 21 o 14.165  2.2603 0.0000  0.0000  ?       ?       2.0896  0.6403  ?       ?      14.165  2.2603 ?              ?         
1 1 1 10  -15 22 o 10.207  0.8755 1.0499  0.1787  1.0499  0.1787  ?       ?       10.207  0.8755 ?       ?      ?              ?         
1 1 1 10  -15 23 o 9.1984  1.2462 0.9590  0.2163  0.6302  0.3334  1.1981  0.2842  7.5817  2.1179 10.815  1.3140 -3.233377      2.492391  
1 1 1 10  -15 24 o 7.9786  1.4877 0.0000  0.0000  ?       ?       0.6786  0.2286  ?       ?      7.9786  1.4877 ?              ?         
1 1 1 10  -15 25 o 10.420  1.0271 0.0000  0.0000  ?       ?       1.1142  0.2140  ?       ?      10.420  1.0271 ?              ?         
1 1 1 10  -14 0  o 175.682 5.2899 315.134 18.525  331.955 27.582  301.310 25.004  179.825 7.6692 171.538 7.2881 8.286255       10.57989  
1 1 1 10  -14 1  f 85.107  2.5340 71.399  4.2445  80.870  6.7678  65.259  5.4494  89.640  3.7750 80.575  3.3815 9.064224       5.068089  
1 1 1 10  -14 2  o 95.755  2.8483 91.491  5.4124  99.257  8.2991  85.743  7.1398  99.230  4.1817 92.281  3.8685 6.949326       5.696687  
1 1 1 10  -14 3  o 55.264  1.6793 29.961  1.8229  34.066  2.9284  27.364  2.3291  58.279  2.5124 52.249  2.2289 6.030151       3.358578  
1 1 1 10  -14 4  o 42.937  1.6170 18.315  1.3607  23.980  2.0309  13.699  1.8330  48.918  2.0758 36.956  2.4800 11.96137       3.234076  
1 1 1 10  -14 5  o 70.487  2.9692 50.057  4.1800  51.570  6.1058  48.722  5.7346  71.477  4.2711 69.497  4.1258 1.980042       5.938440  
1 1 1 10  -14 6  o 12.967  1.1091 1.3992  0.2200  2.1590  0.5723  1.2675  0.2383  14.678  1.9493 11.255  1.0588 3.423654       2.218280  
1 1 1 10  -14 7  o 42.003  1.2769 17.623  1.0708  18.554  1.5718  16.817  1.4627  43.034  1.8262 40.971  1.7851 2.062374       2.553746  
1 1 1 10  -14 9  o 10.706  0.9394 0.0000  0.0000  ?       ?       1.1468  0.2011  ?       ?      10.706  0.9394 ?              ?         
1 1 1 10  -14 10 o 100.081 2.9800 100.790 5.9394  107.252 8.9092  95.620  7.9685  102.921 4.3282 97.242  4.0972 5.678604       5.959937  
1 1 1 10  -14 11 o 23.746  0.8159 5.5440  0.3840  6.6157  0.5888  4.7512  0.5065  25.707  1.1453 21.785  1.1625 3.921993       1.631888  
1 1 1 10  -14 12 o 80.790  2.4073 65.953  3.8859  68.016  5.6491  64.099  5.3539  81.976  3.4456 79.603  3.3629 2.372803       4.814655  
1 1 1 10  -14 13 o 54.047  2.2649 29.397  2.4482  29.397  2.4482  ?       ?       54.047  2.2649 ?       ?      ?              ?         
1 1 1 10  -14 14 f 16.198  0.7983 2.6267  0.2586  2.6267  0.2586  ?       ?       16.198  0.7983 ?       ?      ?              ?         
1 1 1 10  -14 15 o 64.940  2.7409 42.850  3.5598  42.850  3.5598  ?       ?       64.940  2.7409 ?       ?      ?              ?         
1 1 1 10  -14 16 o 19.781  0.9070 3.9218  0.3588  3.9218  0.3588  ?       ?       19.781  0.9070 ?       ?      ?              ?         
1 1 1 10  -14 17 o 9.5309  1.1402 0.9125  0.2173  0.9125  0.2173  ?       ?       9.5309  1.1402 ?       ?      ?              ?         
1 1 1 10  -14 18 o 20.296  1.0819 4.1517  0.3330  4.1458  0.3664  4.1800  0.7973  20.324  0.9015 20.269  1.9670 0.5531311E-01  2.163714  
1 1 1 10  -14 19 o 15.826  0.7832 2.5129  0.2479  2.5129  0.2479  ?       ?       15.826  0.7832 ?       ?      ?              ?         
1 1 1 10  -14 20 o 13.067  0.6213 1.7500  0.1591  2.0015  0.2162  1.4524  0.2352  14.120  0.7655 12.013  0.9787 2.106530       1.242547  
1 1 1 10  -14 21 o 18.986  0.9241 3.6553  0.3505  3.6225  0.5067  3.6854  0.4854  18.898  1.3405 19.074  1.2723 -0.1768456     1.848182  
1 1 1 10  -14 23 f 10.455  0.6490 1.1358  0.1261  1.1961  0.1548  1.0169  0.2175  10.901  0.7099 10.009  1.0865 0.8926973      1.297904  
1 1 1 10  -13 0  o 60.670  1.8133 36.554  2.1843  39.683  3.3406  34.218  2.8868  62.911  2.6550 58.430  2.4703 4.481430       3.626550  
1 1 1 10  -13 1  o 17.908  1.1292 0.0000  0.0000  ?       ?       3.2086  0.4044  ?       ?      17.908  1.1292 ?              ?         
1 1 1 10  -13 2  f 20.687  0.8743 4.2899  0.3608  4.6368  0.5095  3.9411  0.5109  21.527  1.1834 19.846  1.2873 1.681410       1.748553  
1 1 1 10  -13 3  o 59.317  2.5024 34.077  2.8797  40.605  4.8318  30.480  3.5862  63.541  3.8021 55.094  3.2546 8.447380       5.004856  
1 1 1 10  -13 4  o 122.030 3.6531 145.691 8.6827  171.956 14.386  130.639 10.890  130.305 5.5200 113.754 4.7866 16.55099       7.306259  
1 1 1 10  -13 5  o 72.613  2.1573 51.775  3.0790  59.199  4.9365  47.048  3.9391  76.763  3.2155 68.464  2.8768 8.298187       4.314509  
1 1 1 10  -13 6  o 37.459  1.1573 13.770  0.8553  15.749  1.3517  12.449  1.1046  39.657  1.7042 35.262  1.5663 4.394424       2.314683  
1 1 1 10  -13 7  o 68.178  2.0301 45.858  2.7305  51.600  4.3115  42.012  3.5283  71.665  3.0081 64.692  2.7270 6.972862       4.060206  
1 1 1 10  -13 8  o 109.145 3.2457 120.077 7.0646  126.092 10.481  115.070 9.5632  111.612 4.6955 106.679 4.4822 4.932442       6.491366  
1 1 1 10  -13 9  o 120.225 3.5881 145.623 8.5744  156.794 13.024  137.078 11.391  124.200 5.2432 116.249 4.8996 7.951714       7.176144  
1 1 1 10  -13 10 o 104.073 3.0955 108.686 6.4051  116.935 9.7157  102.345 8.5184  107.502 4.5188 100.645 4.2319 6.857529       6.191053  
1 1 1 10  -13 12 f 58.704  2.4596 34.649  2.8877  34.649  2.8877  ?       ?       58.704  2.4596 ?       ?      ?              ?         
1 1 1 10  -13 13 o 52.695  2.2094 27.914  2.3285  27.914  2.3285  ?       ?       52.695  2.2094 ?       ?      ?              ?         
1 1 1 10  -13 14 o 13.159  1.0971 1.7346  0.2887  1.7346  0.2887  ?       ?       13.159  1.0971 ?       ?      ?              ?         
1 1 1 10  -13 15 o 21.962  1.1514 4.6920  0.4685  4.4543  0.5584  5.2570  0.8608  21.071  1.3250 22.853  1.8834 -1.782200      2.302811  
1 1 1 10  -13 17 o 11.455  0.5080 1.2858  0.1143  1.1739  0.1460  1.4626  0.1836  10.827  0.6744 12.083  0.7599 -1.255687      1.016009  
1 1 1 10  -13 18 o 15.462  0.7314 2.3959  0.2262  2.3959  0.2262  ?       ?       15.462  0.7314 ?       ?      ?              ?         
1 1 1 10  -13 19 o 26.735  1.1539 7.1332  0.6099  7.9323  0.9536  6.5801  0.7934  27.968  1.7048 25.503  1.5555 2.465393       2.307823  
1 1 1 10  -13 20 o 21.517  0.9704 4.6583  0.4176  4.6583  0.4176  ?       ?       21.517  0.9704 ?       ?      ?              ?         
1 1 1 10  -13 21 o 19.463  0.6604 3.8175  0.2568  3.9541  0.3599  3.6758  0.3665  19.821  0.9079 19.104  0.9593 0.7173710      1.320872  
1 1 1 10  -13 22 o 12.144  1.5154 1.5063  0.3681  1.5063  0.3681  ?       ?       12.144  1.5154 ?       ?      ?              ?         
1 1 1 10  -12 0  f 47.779  2.0586 21.958  1.9145  19.097  2.3945  27.027  3.1876  43.647  2.7431 51.910  3.0703 -8.262478      4.117196  
1 1 1 10  -12 1  o 173.427 7.4650 306.745 25.566  342.158 40.162  282.617 33.151  181.410 11.069 165.444 10.019 15.96584       14.93004  
1 1 1 10  -12 2  o 31.101  1.0258 9.6354  0.6357  10.173  0.9495  9.1989  0.8558  31.883  1.4891 30.320  1.4112 1.563370       2.051558  
1 1 1 10  -12 3  o 138.087 4.1038 191.566 11.270  205.540 17.059  180.742 15.013  142.472 5.9868 133.702 5.6145 8.770126       8.207558  
1 1 1 10  -12 4  o 81.161  2.4085 65.182  3.8645  72.401  6.0425  60.185  5.0269  84.892  3.5589 77.430  3.2461 7.461792       4.816987  
1 1 1 10  -12 5  o 60.824  1.8109 36.338  2.1692  41.326  3.4517  33.082  2.7888  64.196  2.6884 57.452  2.4271 6.744347       3.621892  
1 1 1 10  -12 6  o 123.640 3.6744 152.801 9.0017  167.624 13.918  142.142 11.803  128.676 5.4082 118.604 4.9756 10.07221       7.348848  
1 1 1 10  -12 7  o 75.609  2.2418 56.174  3.3319  64.186  5.3406  51.068  4.2634  79.906  3.3418 71.312  2.9893 8.594223       4.483689  
1 1 1 10  -12 8  o 106.589 3.1654 113.471 6.6866  124.314 10.328  105.646 8.7739  110.878 4.6572 102.300 4.2883 8.577736       6.330794  
1 1 1 10  -12 9  o 96.519  2.8635 93.356  5.4980  100.110 8.3099  88.098  7.3322  99.575  4.1727 93.463  3.9226 6.112717       5.726925  
1 1 1 10  -12 10 o 16.063  0.8939 2.5813  0.2872  2.5813  0.2872  ?       ?       16.063  0.8939 ?       ?      ?              ?         
1 1 1 10  -12 11 f 86.320  3.1743 74.281  5.0711  78.331  9.2054  72.517  6.0762  87.801  5.2422 84.839  3.5810 2.962029       6.348562  
1 1 1 10  -12 12 o 36.872  1.6468 12.197  1.1320  17.999  2.1283  9.9073  1.3368  42.323  2.5144 31.421  2.1273 10.90150       3.293555  
1 1 1 10  -12 13 o 18.337  0.8511 3.3649  0.3121  3.3649  0.3121  ?       ?       18.337  0.8511 ?       ?      ?              ?         
1 1 1 10  -12 14 o 39.716  1.1901 15.828  0.9453  15.976  1.3334  15.678  1.3402  39.904  1.6707 39.528  1.6953 0.3764534      2.380224  
1 1 1 10  -12 15 o 34.422  1.0489 11.848  0.7187  11.450  0.9640  12.345  1.0785  33.780  1.4269 35.064  1.5378 -1.284714      2.097878  
1 1 1 10  -12 16 o 26.728  0.8409 7.1419  0.4465  6.9679  0.5947  7.3668  0.6760  26.360  1.1280 27.096  1.2475 -0.7357178     1.681817  
1 1 1 10  -12 17 o 23.300  0.9922 5.4159  0.4595  5.8395  0.6984  5.0924  0.6102  24.093  1.4493 22.507  1.3555 1.585413       1.984421  
1 1 1 10  -12 18 o 22.620  0.7246 5.1102  0.3254  4.9319  0.4314  5.3456  0.4955  22.169  0.9730 23.071  1.0739 -0.9023266     1.449131  
1 1 1 10  -12 19 o 26.750  0.8291 7.2029  0.4436  7.2765  0.6264  7.1289  0.6281  26.888  1.1649 26.612  1.1802 0.2763443      1.658242  
1 1 1 10  -12 20 o 21.239  0.7168 4.4967  0.3004  4.7965  0.4706  4.2903  0.3904  21.822  1.0782 20.656  0.9449 1.166372       1.433622  
1 1 1 10  -11 0  o 214.243 6.4234 466.786 27.441  490.617 40.745  447.003 37.123  219.125 9.2972 209.361 8.8657 9.763885       12.84675  
1 1 1 10  -11 1  o 102.978 3.0471 105.274 6.2170  115.655 9.6164  97.819  8.1491  107.268 4.4824 98.688  4.1287 8.579254       6.094126  
1 1 1 10  -11 2  o 200.709 6.0063 409.262 24.048  428.451 35.575  393.115 32.634  204.944 8.6793 196.474 8.3049 8.469849       12.01258  
1 1 1 10  -11 3  f 82.207  2.4345 67.516  3.9888  71.200  5.9466  64.502  5.3781  84.230  3.5300 80.184  3.3536 4.046082       4.869061  
1 1 1 10  -11 4  o 47.611  1.4381 22.296  1.3518  25.173  2.1284  20.351  1.7501  50.136  2.1226 45.085  1.9409 5.051701       2.876202  
1 1 1 10  -11 5  f 80.585  2.3846 64.667  3.8190  69.800  5.8087  60.759  5.0683  83.368  3.4838 77.803  3.2572 5.565338       4.769253  
1 1 1 10  -11 6  o 108.748 3.2227 118.123 6.9601  127.910 10.628  110.774 9.2099  112.627 4.7181 104.870 4.3911 7.757202       6.445343  
1 1 1 10  -11 7  o 60.313  1.7887 36.326  2.1512  38.310  3.1962  34.683  2.9085  61.810  2.5855 58.817  2.4725 2.992237       3.577489  
1 1 1 10  -11 8  o 81.238  2.4075 66.058  3.8974  69.750  5.8176  63.051  5.2496  83.276  3.4930 79.199  3.3142 4.077087       4.815014  
1 1 1 10  -11 9  o 35.021  1.5509 12.034  1.0739  14.143  1.6797  10.577  1.3965  37.558  2.2362 32.483  2.1497 5.075027       3.101854  
1 1 1 10  -11 10 o 27.089  1.9508 0.0000  0.0000  ?       ?       7.3538  1.0569  ?       ?      27.089  1.9508 ?              ?         
1 1 1 10  -11 11 o 27.154  1.1759 7.3793  0.6386  7.3793  0.6386  ?       ?       27.154  1.1759 ?       ?      ?              ?         
1 1 1 10  -11 12 o 67.836  2.0097 45.999  2.7147  48.942  4.0757  43.652  3.6396  69.766  2.9210 65.907  2.7611 3.858574       4.019454  
1 1 1 10  -11 13 o 50.840  1.5085 25.936  1.5329  25.531  2.1241  26.376  2.2143  50.429  2.1061 51.251  2.1603 -0.8219948     3.017000  
1 1 1 10  -11 14 o 32.576  1.1884 10.511  0.7197  10.291  0.8657  11.005  1.2949  32.048  1.3506 33.104  1.9558 -1.056461      2.376780  
1 1 1 10  -11 15 o 7.9249  0.7406 0.6286  0.1174  0.6286  0.1174  ?       ?       7.9249  0.7406 ?       ?      ?              ?         
1 1 1 10  -11 16 o 27.862  0.8494 7.7864  0.4732  7.9691  0.6687  7.6031  0.6697  28.190  1.1861 27.534  1.2161 0.6568089      1.698712  
1 1 1 10  -11 17 o 42.048  1.2692 17.828  1.0668  18.050  1.5367  17.621  1.4822  42.296  1.8166 41.799  1.7730 0.4960899      2.538449  
1 1 1 10  -11 18 f 37.946  1.1456 14.525  0.8693  14.245  1.2169  14.817  1.2422  37.573  1.6194 38.320  1.6208 -0.7470055     2.291164  
1 1 1 10  -10 0  o 101.427 2.9959 103.267 6.0766  104.211 8.6769  102.358 8.5127  101.880 4.2584 100.975 4.2153 0.9056244      5.991855  
1 1 1 10  -10 1  o 72.572  2.1480 52.718  3.1149  54.100  4.5203  51.468  4.2984  73.474  3.0761 71.669  2.9988 1.805397       4.295971  
1 1 1 10  -10 2  o 151.101 4.4797 230.173 13.525  236.592 19.650  224.395 18.643  153.082 6.4183 149.120 6.2510 3.961472       8.959352  
1 1 1 10  -10 3  o 79.709  2.3587 62.965  3.7262  69.100  5.7546  58.536  4.8898  83.004  3.4664 76.413  3.1996 6.591362       4.717337  
1 1 1 10  -10 4  o 76.587  2.2677 58.588  3.4627  61.583  5.1465  56.110  4.6807  78.364  3.2837 74.810  3.1284 3.553993       4.535364  
1 1 1 10  -10 5  o 216.845 6.5253 477.671 28.083  519.085 43.035  446.957 37.061  224.744 9.5743 208.946 8.8686 15.79814       13.05064  
1 1 1 10  -10 6  o 53.064  1.5831 28.116  1.6759  29.431  2.4785  27.009  2.2748  54.201  2.2864 51.927  2.1903 2.273701       3.166253  
1 1 1 10  -10 7  o 46.730  1.9910 21.588  1.8435  24.212  2.8544  19.710  2.4147  49.127  2.9051 44.334  2.7233 4.793430       3.982004  
1 1 1 10  -10 8  o 164.783 6.0254 284.569 19.342  304.663 25.272  256.154 30.053  172.573 7.3222 156.994 9.5713 15.57953       12.05090  
1 1 1 10  -10 9  o 71.859  2.1349 51.335  3.0443  56.038  4.6706  47.862  4.0141  74.679  3.1272 69.039  2.9072 5.640015       4.269746  
1 1 1 10  -10 10 o 82.049  2.4503 65.102  3.9000  78.689  6.5542  57.655  4.8525  88.378  3.7080 75.721  3.2042 12.65796       4.900692  
1 1 1 10  -10 11 o 47.923  1.4259 22.558  1.3459  25.655  2.1402  20.532  1.7311  50.583  2.1155 45.263  1.9123 5.319942       2.851747  
1 1 1 10  -10 12 o 37.931  1.3529 14.651  1.0050  15.833  1.3283  13.070  1.5369  39.758  1.6705 36.104  2.1285 3.653297       2.705704  
1 1 1 10  -10 13 o 44.711  1.6126 20.310  1.3927  19.129  2.2509  21.043  1.7728  43.620  2.5802 45.803  1.9352 -2.183468      3.225272  
1 1 1 10  -10 14 o 31.329  1.3539 0.0000  0.0000  ?       ?       9.8335  0.8483  ?       ?      31.329  1.3539 ?              ?         
1 1 1 10  -10 15 o 52.675  1.5702 27.893  1.6522  28.671  2.4083  27.202  2.2708  53.362  2.2566 51.988  2.1840 1.373970       3.140348  
1 1 1 10  -10 16 o 30.958  0.9488 9.5784  0.5853  10.035  0.8736  9.2061  0.7884  31.623  1.3812 30.294  1.3013 1.328783       1.897678  
1 1 1 10  -9  0  o 176.655 6.5196 308.880 20.957  336.591 39.468  298.000 24.732  181.500 10.873 171.809 7.1975 9.690475       13.03918  
1 1 1 10  -9  1  o 97.356  2.8725 95.060  5.5921  96.230  7.9971  93.941  7.8226  97.941  4.0827 96.772  4.0418 1.168709       5.744900  
1 1 1 10  -9  2  o 203.321 6.0527 419.109 24.591  430.671 35.694  408.663 33.927  205.950 8.6658 200.692 8.4526 5.257263       12.10545  
1 1 1 10  -9  3  o 109.003 3.2261 118.979 7.0145  124.420 10.384  114.412 9.5129  111.276 4.6659 106.729 4.4566 4.547127       6.452262  
1 1 1 10  -9  4  o 93.597  2.7641 87.632  5.1610  91.812  7.6359  84.117  7.0026  95.638  3.9921 91.556  3.8242 4.081306       5.528221  
1 1 1 10  -9  5  o 78.766  3.2999 61.814  5.1624  67.181  7.8815  57.782  6.8319  81.717  4.8224 75.814  4.5056 5.902649       6.599747  
1 1 1 10  -9  6  o 92.512  3.3315 87.258  5.9329  90.465  7.5192  81.969  9.6572  94.884  3.9623 90.140  5.3568 4.744286       6.662992  
1 1 1 10  -9  7  o 85.230  2.5225 72.314  4.2700  78.412  6.5187  67.731  5.6511  88.336  3.6897 82.125  3.4405 6.210503       5.044954  
1 1 1 10  -9  8  o 118.401 3.5130 140.331 8.2625  151.770 12.599  131.698 10.945  122.558 5.1399 114.243 4.7902 8.314133       7.025993  
1 1 1 10  -9  9  f 119.946 4.4771 139.667 9.5068  161.599 18.968  132.308 10.986  125.475 7.5583 114.417 4.8011 11.05776       8.954210  
1 1 1 10  -9  10 o 54.311  1.9865 29.212  2.0095  28.529  2.4200  30.730  3.6063  53.340  2.2685 55.282  3.2618 -1.941128      3.973063  
1 1 1 10  -9  11 o 62.480  2.6143 39.346  3.2668  39.452  4.6342  39.242  4.6059  62.562  3.7037 62.397  3.6908 0.1648369      5.228686  
1 1 1 10  -9  12 f 64.304  1.9061 41.363  2.4442  39.535  3.3071  43.562  3.6285  62.751  2.6351 65.857  2.7549 -3.106216      3.812226  
1 1 1 10  -9  13 o 52.895  1.5712 27.992  1.6584  26.831  2.2548  29.360  2.4477  51.708  2.1804 54.083  2.2629 -2.374771      3.142410  
1 1 1 10  -9  14 o 35.295  1.0627 12.440  0.7485  11.841  1.0179  13.145  1.1045  34.374  1.4806 36.215  1.5249 -1.841042      2.125426  
1 1 1 10  -9  15 o 25.526  0.7789 6.5122  0.3972  6.2292  0.5466  6.8288  0.5782  24.940  1.0959 26.112  1.1071 -1.172337      1.557796  
1 1 1 10  -8  0  o 78.664  3.2795 0.0000  0.0000  ?       ?       61.982  5.1596  ?       ?      78.664  3.2795 ?              ?         
1 1 1 10  -8  1  o 81.290  2.4074 65.945  3.9028  62.957  5.2828  69.535  5.7909  79.274  3.3320 83.307  3.4757 -4.032059      4.814810  
1 1 1 10  -8  2  o 138.852 4.1047 193.645 11.386  188.206 15.650  199.760 16.595  136.796 5.7201 140.908 5.8885 -4.112091      8.209418  
1 1 1 10  -8  3  o 92.998  3.9028 86.925  7.2531  88.827  10.512  85.197  10.020  93.961  5.5940 92.036  5.4437 1.925362       7.805577  
1 1 1 10  -8  4  o 65.832  2.7907 43.249  3.6570  45.833  5.5007  41.203  4.8956  67.578  4.0699 64.087  3.8195 3.491051       5.581429  
1 1 1 10  -8  5  o 77.817  2.3066 60.151  3.5633  65.156  5.4530  56.422  4.7073  80.608  3.3824 75.026  3.1371 5.582047       4.613251  
1 1 1 10  -8  6  o 90.930  2.6972 80.702  4.7976  93.977  7.8324  72.731  6.0694  96.725  4.0488 85.135  3.5646 11.59008       5.394392  
1 1 1 10  -8  7  o 114.779 3.4010 132.108 7.7763  139.874 11.637  125.842 10.453  117.788 4.9398 111.771 4.6761 6.017197       6.801990  
1 1 1 10  -8  8  o 42.003  1.8873 17.666  1.5855  17.666  1.5855  ?       ?       42.003  1.8873 ?       ?      ?              ?         
1 1 1 10  -8  9  o 106.999 4.5260 114.334 9.5380  129.005 15.159  104.721 12.271  112.471 6.7393 101.527 6.0433 10.94385       9.052062  
1 1 1 10  -8  10 o 63.135  1.8734 39.980  2.3643  40.649  3.4101  39.361  3.2809  63.640  2.6792 62.630  2.6193 1.010956       3.746833  
1 1 1 10  -8  11 o 40.665  1.2198 16.543  0.9913  16.030  1.3699  17.107  1.4364  40.005  1.7122 41.326  1.7378 -1.321407      2.439620  
1 1 1 10  -8  12 o 42.731  1.2709 18.290  1.0860  18.045  1.5227  18.544  1.5493  42.440  1.7940 43.022  1.8006 -0.5820808     2.541725  
1 1 1 10  -8  13 o 47.122  1.3952 22.057  1.3056  20.630  1.7265  23.962  1.9953  45.363  1.9029 48.881  2.0410 -3.517982      2.790462  
1 1 1 10  -7  0  o 153.216 6.3939 0.0000  0.0000  ?       ?       236.025 19.593  ?       ?      153.216 6.3939 ?              ?         
1 1 1 10  -7  1  o 159.772 4.7202 255.694 15.029  243.826 20.248  270.255 22.428  155.688 6.5027 163.857 6.8438 -8.168594      9.440477  
1 1 1 10  -7  2  f 136.011 4.8745 189.318 12.894  172.249 20.250  200.958 16.723  130.642 7.7503 141.380 5.9141 -10.73853      9.749062  
1 1 1 10  -7  3  f 223.010 13.494 513.115 60.186  513.115 60.186  ?       ?       223.010 13.494 ?       ?      ?              ?         
1 1 1 10  -7  4  o 95.313  2.8142 91.135  5.3646  91.160  7.5998  91.109  7.5737  95.326  3.9862 95.300  3.9736 0.2584839E-01  5.628451  
1 1 1 10  -7  5  o 118.942 3.5183 141.820 8.3482  148.406 12.347  136.273 11.331  121.464 5.0825 116.421 4.8663 5.042503       7.036543  
1 1 1 10  -7  6  o 96.556  2.9066 93.555  5.6030  94.885  8.1972  92.389  7.6761  97.189  4.2171 95.923  4.0012 1.265671       5.813224  
1 1 1 10  -7  7  o 141.063 4.2048 201.161 11.862  198.795 16.664  203.592 16.889  140.223 5.9421 141.902 5.9510 -1.679565      8.409667  
1 1 1 10  -7  8  o 35.635  1.5263 12.208  1.0488  14.635  1.7903  10.940  1.2941  38.217  2.3422 33.053  1.9576 5.164967       3.052565  
1 1 1 10  -7  9  o 57.937  1.7197 33.340  1.9781  36.140  3.0258  31.250  2.6141  60.037  2.5200 55.838  2.3408 4.198715       3.439430  
1 1 1 10  -7  10 o 28.654  0.8884 8.0056  0.4979  9.2084  0.8123  7.2819  0.6301  30.332  1.3390 26.976  1.1679 3.356054       1.776761  
1 1 1 10  -7  11 o 6.9150  1.3290 0.4947  0.1772  0.4947  0.1772  ?       ?       6.9150  1.3290 ?       ?      ?              ?         
1 1 1 10  -7  12 o 24.489  0.7412 5.9145  0.3594  5.4240  0.4697  6.6072  0.5582  23.282  1.0088 25.696  1.0862 -2.413074      1.482409  
1 1 1 10  -6  0  o 107.291 3.1792 114.907 6.8000  121.279 10.120  109.661 9.1819  109.985 4.6004 104.597 4.3892 5.388611       6.358394  
1 1 1 10  -6  1  o 177.788 6.3432 324.607 22.139  283.666 33.296  357.049 29.639  167.366 9.9471 188.211 7.8740 -20.84517      12.68637  
1 1 1 10  -6  2  o 274.480 11.845 770.980 64.222  710.616 83.341  859.226 100.768 261.969 15.907 286.992 17.556 -25.02298      23.69026  
1 1 1 10  -6  3  o 231.806 8.7624 513.839 35.084  480.707 39.939  625.823 73.426  217.792 9.1690 245.821 14.935 -28.02884      17.52477  
1 1 1 10  -6  4  f 72.913  2.1659 52.960  3.1453  56.405  4.7158  50.198  4.2214  75.034  3.1425 70.792  2.9816 4.242203       4.331841  
1 1 1 10  -6  5  f 144.080 4.2768 209.250 12.324  207.869 17.351  210.656 17.507  143.602 6.0413 144.559 6.0553 -0.9565887     8.553583  
1 1 1 10  -6  6  o 68.508  2.0449 46.631  2.7855  43.550  3.7033  50.646  4.2269  65.928  2.8086 71.089  2.9730 -5.160667      4.089847  
1 1 1 10  -6  7  o 74.218  3.1045 54.870  4.5723  59.525  7.0110  51.424  6.0315  76.914  4.5577 71.521  4.2166 5.392776       6.209020  
1 1 1 10  -6  8  o 57.387  1.7088 31.971  1.9114  37.548  3.1588  28.750  2.4007  61.203  2.5806 53.571  2.2407 7.631886       3.417686  
1 1 1 10  -6  9  o 100.519 2.9803 100.805 5.9462  109.471 9.1092  94.371  7.8492  104.220 4.3702 96.818  4.0536 7.401917       5.960683  
1 1 1 10  -6  10 o 56.049  1.6575 31.153  1.8419  34.059  2.8393  29.042  2.4203  58.275  2.4361 53.824  2.2484 4.451435       3.315099  
1 1 1 10  -6  11 o 70.424  2.0784 49.830  2.9273  49.850  4.1414  49.810  4.1383  70.438  2.9398 70.410  2.9387 0.2811432E-01  4.156702  
1 1 1 10  -5  0  o 373.927 11.288 1435.66 84.248  1384.37 114.834 1495.45 123.980 366.922 15.648 380.933 16.273 -14.01041      22.57628  
1 1 1 10  -5  1  o 252.243 10.774 644.586 53.711  594.923 69.819  716.586 84.067  240.847 14.495 263.639 15.944 -22.79213      21.54738  
1 1 1 10  -5  2  o 220.156 6.5467 480.203 28.358  438.252 36.381  545.157 45.270  208.290 8.7332 232.021 9.7555 -23.73094      13.09346  
1 1 1 10  -5  3  o 99.489  2.9385 97.111  5.7486  88.421  7.3619  110.688 9.2019  93.923  3.9191 105.055 4.3796 -11.13261      5.877078  
1 1 1 10  -5  4  o 63.604  1.8845 40.439  2.3938  41.699  3.4996  39.332  3.2815  64.532  2.7116 62.677  2.6178 1.855145       3.769003  
1 1 1 10  -5  5  o 119.143 3.5183 142.212 8.3614  136.323 11.337  149.236 12.381  116.461 4.8674 121.824 5.0816 -5.363213      7.036609  
1 1 1 10  -5  6  o 45.787  1.9305 20.915  1.7608  21.936  2.6333  20.089  2.3679  46.791  2.8139 44.783  2.6438 2.008698       3.861071  
1 1 1 10  -5  7  o 32.304  1.0026 10.404  0.6442  10.786  0.9701  10.102  0.8616  32.832  1.4774 31.776  1.3557 1.056389       2.005148  
1 1 1 10  -5  8  o 95.309  2.8236 90.838  5.3572  96.574  8.0563  86.292  7.1730  97.974  4.1114 92.644  3.8713 5.330681       5.647171  
1 1 1 10  -5  9  o 83.731  2.4783 69.795  4.1190  75.759  6.3086  65.363  5.4381  86.804  3.6338 80.659  3.3710 6.145126       4.956686  
1 1 1 10  -5  10 o 54.995  1.6265 30.159  1.7812  32.022  2.6731  28.671  2.3887  56.510  2.3651 53.480  2.2333 3.029869       3.252928  
1 1 1 10  -5  11 o 48.237  1.7476 23.364  1.5985  23.292  2.7342  23.401  1.9703  48.155  2.8390 48.319  2.0389 -0.1642570     3.495260  
1 1 1 10  -4  0  o 139.957 5.8539 197.186 16.373  192.580 22.614  202.261 23.736  138.254 8.1785 141.660 8.3777 -3.406479      11.70782  
1 1 1 10  -4  1  o 199.734 7.3163 399.572 27.140  392.154 32.656  416.140 48.802  197.223 8.2790 202.244 12.065 -5.021210      14.63255  
1 1 1 10  -4  2  o 219.577 6.5264 487.322 28.651  480.613 39.903  494.461 41.164  218.038 9.1504 221.115 9.3083 -3.077026      13.05279  
1 1 1 10  -4  3  o 78.418  2.3391 61.596  3.6680  61.620  5.1425  61.571  5.2334  78.435  3.2782 78.401  3.3376 0.3381348E-01  4.678214  
1 1 1 10  -4  4  o 195.647 5.8332 387.474 22.825  387.876 32.334  387.075 32.225  195.745 8.2591 195.548 8.2396 0.1964569      11.66639  
1 1 1 10  -4  5  o 86.109  3.1460 72.599  4.9408  70.061  5.8374  79.008  9.2780  83.593  3.4916 88.625  5.2344 -5.032135      6.292087  
1 1 1 10  -4  6  o 158.586 6.7247 256.306 21.277  267.933 31.432  246.473 28.907  161.821 9.7120 155.350 9.3038 6.470978       13.44936  
1 1 1 10  -4  7  o 114.697 3.3895 132.404 7.7727  130.298 10.826  134.645 11.167  113.762 4.7581 115.632 4.8285 -1.870842      6.778958  
1 1 1 10  -4  8  o 93.156  2.7529 86.866  5.1107  91.737  7.6262  82.895  6.8856  95.503  3.9926 90.810  3.7912 4.693382       5.505876  
1 1 1 10  -4  9  o 71.439  2.1082 51.226  3.0121  51.285  4.2687  51.167  4.2510  71.480  2.9859 71.398  2.9770 0.8168030E-01  4.216420  
1 1 1 10  -4  10 o 62.334  1.8392 38.976  2.2924  39.457  3.2841  38.519  3.2014  62.707  2.6186 61.960  2.5834 0.7466507      3.678480  
1 1 1 10  -4  11 o 74.490  3.1305 55.118  4.5990  61.897  7.2691  50.593  5.9387  78.201  4.6477 70.780  4.1952 7.421127       6.261101  
1 1 1 10  -3  0  o 302.478 13.034 946.985 78.658  910.054 106.818 990.732 116.258 296.300 18.025 308.656 18.833 -12.35651      26.06899  
1 1 1 10  -3  1  o 118.631 3.5031 141.050 8.3065  138.442 11.511  143.883 11.999  117.492 4.8986 119.771 5.0090 -2.278748      7.006146  
1 1 1 10  -3  2  o 39.974  1.7364 15.986  1.3882  15.986  1.3882  ?       ?       39.974  1.7364 ?       ?      ?              ?         
1 1 1 10  -3  3  o 342.980 10.434 1215.53 71.550  1231.58 102.647 1200.37 99.786  345.092 14.872 340.868 14.637 4.224091       20.86710  
1 1 1 10  -3  4  o 93.471  2.7609 87.606  5.1607  86.957  7.2332  88.278  7.3653  93.120  3.8838 93.822  3.9252 -0.7016754     5.521833  
1 1 1 10  -3  5  o 164.460 6.0069 274.989 18.629  275.373 22.845  274.226 32.183  165.068 6.9199 163.852 9.8206 1.215897       12.01376  
1 1 1 10  -3  6  o 218.709 9.4874 500.070 41.499  498.109 58.452  502.062 58.928  218.297 13.388 219.120 13.446 -0.8231201     18.97487  
1 1 1 10  -3  7  o 34.519  1.0620 11.926  0.7331  12.067  1.0324  11.782  1.0413  34.726  1.4864 34.313  1.5173 0.4135628      2.124085  
1 1 1 10  -3  8  f 23.410  0.7283 5.4377  0.3377  5.7936  0.5212  5.1803  0.4433  24.065  1.0830 22.756  0.9740 1.308252       1.456532  
1 1 1 10  -3  9  o 55.775  1.6448 30.756  1.8148  34.002  2.8284  28.485  2.3660  58.236  2.4284 53.314  2.2190 4.922668       3.289523  
1 1 1 10  -3  10 o 61.977  1.8312 38.255  2.2564  41.121  3.4225  36.052  3.0010  64.007  2.6735 59.946  2.5031 4.061028       3.662376  
1 1 1 10  -3  11 o 70.205  2.9541 48.190  4.0416  56.846  6.6850  43.203  5.0739  74.965  4.4588 65.444  3.8765 9.520607       5.908259  
1 1 1 10  -2  0  o 227.208 9.6309 526.758 43.729  540.627 63.389  514.164 60.404  230.002 13.780 224.414 13.458 5.588318       19.26172  
1 1 1 10  -2  1  o 333.718 12.467 1159.30 78.583  1165.10 96.741  1148.06 134.733 337.044 14.351 330.391 20.390 6.652649       24.93417  
1 1 1 10  -2  2  o 248.605 7.4204 627.539 36.894  629.160 52.360  625.941 51.994  248.915 10.518 248.294 10.470 0.6204681      14.84075  
1 1 1 10  -2  3  o 80.282  2.3852 64.427  3.8238  67.092  5.6011  62.102  5.2329  81.831  3.4224 78.733  3.3232 3.097397       4.770361  
1 1 1 10  -2  4  f 121.027 3.5759 147.133 8.6514  149.850 12.472  144.613 12.011  122.097 5.1073 119.956 5.0066 2.140594       7.151896  
1 1 1 10  -2  5  o 153.127 4.5446 236.709 13.917  238.414 19.797  235.043 19.570  153.669 6.4413 152.585 6.4127 1.083755       9.089180  
1 1 1 10  -2  6  o 166.884 7.1162 283.505 23.583  307.062 36.023  265.836 31.198  172.735 10.427 161.034 9.6869 11.70128       14.23248  
1 1 1 10  -2  7  o 168.494 5.0293 288.704 16.944  292.493 24.279  285.106 23.659  169.553 7.1598 167.435 7.0650 2.117111       10.05869  
1 1 1 10  -2  8  o 67.349  1.9927 45.468  2.6827  46.417  3.8695  44.589  3.7226  68.024  2.8442 66.675  2.7916 1.348610       3.985321  
1 1 1 10  -2  9  o 45.949  1.3802 21.055  1.2650  22.463  1.8752  19.878  1.7136  47.352  1.9801 44.547  1.9234 2.805153       2.760450  
1 1 1 10  -2  10 o 76.908  2.2792 59.414  3.5032  61.025  5.0749  57.947  4.8417  77.899  3.2574 75.918  3.1888 1.980827       4.558396  
1 1 1 10  -2  11 o 126.239 3.7681 161.670 9.4949  168.248 13.964  156.013 12.949  128.581 5.4300 123.897 5.2258 4.683975       7.536142  
1 1 1 10  -1  0  o 102.774 4.2891 105.035 8.7464  98.186  11.529  114.322 13.425  98.884  5.8295 106.664 6.2931 -7.779930      8.578249  
1 1 1 10  -1  1  o 89.422  3.7304 79.721  6.6358  75.394  8.8504  85.277  10.028  86.679  5.1053 92.164  5.4405 -5.484680      7.460752  
1 1 1 10  -1  2  o 184.073 7.7138 341.912 28.398  341.912 28.398  ?       ?       184.073 7.7138 ?       ?      ?              ?         
1 1 1 10  -1  3  o 41.686  1.2651 17.384  1.0545  17.246  1.4732  17.529  1.5100  41.516  1.7742 41.855  1.8039 -0.3389587     2.530203  
1 1 1 10  -1  4  o 127.126 3.7562 162.544 9.5478  164.783 13.691  160.425 13.322  127.972 5.3493 126.279 5.2747 1.692917       7.512484  
1 1 1 10  -1  5  o 194.606 5.8125 382.869 22.521  406.693 33.830  363.908 30.181  199.918 8.4610 189.293 7.9720 10.62471       11.62505  
1 1 1 10  -1  6  o 237.192 10.524 584.713 48.913  675.521 79.291  528.928 62.147  250.739 15.811 223.644 13.894 27.09525       21.04867  
1 1 1 10  -1  7  o 63.784  2.6807 40.274  3.3796  44.881  5.2901  37.096  4.3929  66.804  3.9594 60.763  3.6148 6.041447       5.361307  
1 1 1 10  -1  9  o 90.007  2.6712 80.999  4.7830  87.148  7.2293  76.212  6.3787  93.005  3.8865 87.010  3.6655 5.995583       5.342354  
1 1 1 10  -1  10 o 104.963 3.1207 110.949 6.5318  116.589 9.6961  106.264 8.8380  107.370 4.5153 102.557 4.3088 4.812965       6.241300  
1 1 1 10  -1  11 o 66.328  1.9670 44.134  2.6069  45.529  3.7893  42.881  3.5919  67.318  2.8145 65.338  2.7487 1.979836       3.934034  
1 1 1 10  -1  12 f 102.476 3.0502 105.481 6.2097  113.966 9.4631  99.065  8.2292  106.018 4.4630 98.934  4.1589 7.083946       6.100418  
1 1 1 10  0   0  o 107.218 3.1679 115.060 6.7833  118.926 9.9183  111.662 9.2978  108.903 4.5537 105.534 4.4051 3.369041       6.335754  
1 1 1 10  0   1  o 93.414  3.8989 86.566  7.2130  95.281  11.182  80.356  9.4394  97.372  5.7419 89.455  5.2760 7.916977       7.797819  
1 1 1 10  0   2  o 15.276  1.0459 2.3340  0.3195  2.3340  0.3195  ?       ?       15.276  1.0459 ?       ?      ?              ?         
1 1 1 10  0   3  o 220.184 6.5829 488.257 28.749  532.955 44.216  455.524 37.838  228.670 9.6682 211.698 8.9368 16.97191       13.16587  
1 1 1 10  0   4  o 127.393 3.7748 162.522 9.5771  172.336 14.359  154.657 12.854  130.815 5.4883 123.970 5.1842 6.844147       7.549676  
1 1 1 10  0   5  o 70.915  2.0962 50.370  2.9711  51.436  4.2953  49.392  4.1142  71.632  2.9982 70.198  2.9304 1.433929       4.192416  
1 1 1 10  0   6  o 33.253  1.4250 11.066  0.9477  11.066  0.9477  ?       ?       33.253  1.4250 ?       ?      ?              ?         
1 1 1 10  0   7  o 23.575  1.0054 5.7955  0.4546  7.0266  0.6109  4.2679  0.6804  26.501  1.1525 20.648  1.6477 5.852943       2.010789  
1 1 1 10  0   8  o 40.130  1.7116 16.148  1.3737  16.249  1.9403  16.047  1.9452  40.256  2.4100 40.005  2.4312 0.2515717      3.423235  
1 1 1 10  0   9  o 61.530  1.8178 37.673  2.2226  40.711  3.3827  35.365  2.9483  63.688  2.6557 59.372  2.4829 4.315250       3.635595  
1 1 1 10  0   10 o 32.320  0.9773 10.199  0.6203  11.809  0.9987  9.1886  0.7914  34.343  1.4540 30.297  1.3061 4.045490       1.954515  
1 1 1 10  0   11 o 115.857 3.4555 135.206 7.9643  144.570 12.033  127.906 10.625  119.353 5.0409 112.362 4.7278 6.990166       6.911067  
1 1 1 10  0   12 o 20.486  0.6938 4.0928  0.2791  4.7605  0.4498  3.6750  0.3558  21.809  1.0312 19.163  0.9284 2.645433       1.387553  
1 1 1 10  0   13 o 45.631  1.3573 20.700  1.2292  22.496  1.8845  19.371  1.6216  47.330  1.9908 43.933  1.8455 3.397263       2.714646  
1 1 1 10  1   0  o 168.180 4.9729 284.944 16.724  288.050 23.921  281.974 23.391  169.069 7.0743 167.291 6.9911 1.777573       9.945898  
1 1 1 10  1   1  o 64.382  1.9035 41.223  2.4384  44.177  3.6810  38.914  3.2550  66.421  2.7709 62.344  2.6105 4.077164       3.806951  
1 1 1 10  1   2  o 111.067 4.6508 123.874 10.294  130.941 15.361  118.113 13.869  113.905 6.7430 108.230 6.4070 5.675117       9.301505  
1 1 1 10  1   3  o 77.183  2.7430 60.760  4.1535  66.357  5.5337  53.538  6.2857  81.351  3.4011 73.014  4.3044 8.337265       5.485958  
1 1 1 10  1   4  o 106.616 3.1618 112.851 6.6782  124.244 10.338  104.693 8.7484  111.155 4.6504 102.078 4.2851 9.076782       6.323627  
1 1 1 10  1   5  o 97.573  2.8821 95.554  5.6170  98.645  8.1972  92.817  7.7123  99.051  4.1379 96.096  4.0129 2.955009       5.764129  
1 1 1 10  1   6  o 109.151 3.2322 119.599 7.0345  125.742 10.450  114.509 9.5122  111.684 4.6785 106.618 4.4609 5.066521       6.464345  
1 1 1 10  1   7  o 44.947  1.3350 20.227  1.1998  20.519  1.7189  19.949  1.6754  45.263  1.8988 44.630  1.8770 0.6329193      2.669949  
1 1 1 10  1   8  o 53.641  1.5926 28.269  1.6817  32.061  2.6793  25.804  2.1602  56.542  2.3693 50.740  2.1287 5.802490       3.185121  
1 1 1 10  1   9  o 92.877  3.9234 87.261  7.2561  92.780  10.892  82.857  9.7298  95.458  5.7049 90.296  5.3877 5.162018       7.846888  
1 1 1 10  1   10 o 71.957  3.0222 52.282  4.3460  53.643  6.2978  51.045  6.0049  72.841  4.3229 71.073  4.2245 1.768242       6.044313  
1 1 1 10  1   11 o 87.658  2.6043 76.715  4.5258  83.793  6.9770  71.573  5.9466  91.077  3.8303 84.238  3.5297 6.838905       5.208583  
1 1 1 10  1   12 o 79.588  2.3664 63.715  3.7524  67.412  5.6080  60.718  5.0493  81.646  3.4343 77.530  3.2564 4.116302       4.732726  
1 1 1 10  1   13 o 17.595  0.6445 2.8675  0.2136  3.8067  0.3898  2.4643  0.2554  19.499  0.9996 15.692  0.8138 3.807028       1.289045  
1 1 1 10  1   14 o 54.834  1.6336 30.145  1.7815  32.271  2.6957  28.497  2.3738  56.521  2.3846 53.146  2.2333 3.375191       3.267115  
1 1 1 10  1   15 o 26.011  0.8020 6.6890  0.4126  7.4379  0.6438  6.1669  0.5376  27.226  1.1823 24.797  1.0839 2.428253       1.603976  
1 1 1 10  2   0  o 21.954  0.7752 4.7286  0.3368  5.4856  0.5248  4.1986  0.4391  23.419  1.1205 20.488  1.0716 2.930273       1.550427  
1 1 1 10  2   1  o 225.500 6.7507 513.773 30.245  555.792 46.072  481.950 40.095  233.388 9.8703 217.612 9.2124 15.77612       13.50149  
1 1 1 10  2   2  o 85.812  2.5312 73.402  4.3234  78.356  6.5088  69.491  5.7837  88.380  3.6823 83.245  3.4739 5.135498       5.062352  
1 1 1 10  2   3  o 132.890 4.9035 172.843 11.742  192.580 22.598  165.544 13.743  137.588 8.2122 128.192 5.3605 9.395630       9.806912  
1 1 1 10  2   4  o 120.531 5.0779 147.296 12.221  152.724 17.903  142.559 16.725  122.574 7.3028 118.488 7.0575 4.085983       10.15575  
1 1 1 10  2   5  o 79.478  2.8827 63.263  4.2914  62.738  5.2133  64.365  7.5580  79.052  3.2974 79.905  4.7294 -0.8531342     5.765393  
1 1 1 10  2   6  o 78.153  2.3075 60.948  3.5885  65.156  5.4130  57.649  4.7931  80.534  3.3607 75.773  3.1628 4.761192       4.614946  
1 1 1 10  2   7  o 92.071  2.7299 84.969  5.0090  90.096  7.4764  80.794  6.7471  94.563  3.9531 89.579  3.7660 4.983482       5.459861  
1 1 1 10  2   8  o 25.076  0.7851 6.2901  0.3936  6.3809  0.5648  6.2043  0.5489  25.252  1.1183 24.900  1.1023 0.3515701      1.570219  
1 1 1 10  2   9  o 21.604  0.7014 4.5944  0.3001  5.2189  0.4660  4.1521  0.3922  22.838  1.0203 20.371  0.9627 2.466824       1.402826  
1 1 1 10  2   10 o 135.696 4.0661 186.227 10.961  201.167 16.705  174.933 14.525  140.340 5.9517 131.052 5.5418 9.287537       8.132282  
1 1 1 10  2   11 o 47.504  1.4120 22.594  1.3393  23.485  1.9636  21.819  1.8315  48.376  2.0295 46.633  1.9637 1.742374       2.824026  
1 1 1 10  2   12 f 31.144  1.3432 9.7318  0.8360  9.6007  1.1569  9.8751  1.2094  30.927  1.8705 31.361  1.9281 -0.4349861     2.686301  
1 1 1 10  2   13 f 36.221  1.3353 13.087  0.9030  13.489  1.6055  12.901  1.0920  36.590  2.1939 35.853  1.5230 0.7376556      2.670686  
1 1 1 10  2   14 o 67.915  2.0414 46.195  2.7364  51.361  4.3074  42.699  3.5433  70.989  3.0339 64.842  2.7322 6.146988       4.082834  
1 1 1 10  2   15 o 35.202  1.0708 12.328  0.7459  13.437  1.1595  11.546  0.9742  36.525  1.5873 33.880  1.4377 2.645466       2.141636  
1 1 1 10  2   16 o 35.573  1.0738 12.710  0.7611  13.363  1.1361  12.178  1.0252  36.390  1.5611 34.756  1.4749 1.634483       2.147603  
1 1 1 10  2   17 o 32.169  0.9702 10.435  0.6239  10.648  0.8995  10.237  0.8661  32.483  1.3845 31.854  1.3595 0.6283951      1.940399  
1 1 1 10  3   0  o 96.978  2.8567 94.346  5.5387  95.898  7.9626  92.891  7.7094  97.747  4.0730 96.208  4.0066 1.538940       5.713363  
1 1 1 10  3   1  o 98.903  2.9204 98.105  5.7718  100.822 8.3730  95.646  7.9671  100.201 4.1781 97.604  4.0813 2.596779       5.840701  
1 1 1 10  3   2  o 36.749  1.1081 13.317  0.8058  14.851  1.2549  12.240  1.0512  38.523  1.6288 34.976  1.5028 3.547619       2.216126  
1 1 1 10  3   3  o 102.464 3.0312 104.729 6.1705  112.883 9.3987  98.553  8.1805  105.919 4.4367 99.008  4.1312 6.910553       6.062310  
1 1 1 10  3   4  o 55.965  1.6582 31.125  1.8446  33.643  2.8031  29.202  2.4497  57.941  2.4189 53.989  2.2688 3.952808       3.316385  
1 1 1 10  3   5  o 35.860  1.0743 12.784  0.7665  13.704  1.1567  12.065  1.0236  37.000  1.5631 34.719  1.4741 2.281391       2.148504  
1 1 1 10  3   6  o 91.938  3.8673 85.712  7.1105  86.326  10.133  85.116  9.9799  92.257  5.4918 91.619  5.4464 0.6383514      7.734574  
1 1 1 10  3   7  o 34.250  1.4352 11.595  0.9724  12.820  1.5159  10.738  1.2675  35.762  2.1195 32.737  1.9358 3.025368       2.870473  
1 1 1 10  3   8  o 26.918  0.9858 7.3068  0.5116  7.4583  0.6465  7.0529  0.8366  27.299  1.1841 26.538  1.5763 0.7607441      1.971501  
1 1 1 10  3   9  o 124.217 3.7050 155.950 9.1665  165.349 13.733  148.397 12.310  127.520 5.3845 120.913 5.0906 6.607475       7.409917  
1 1 1 10  3   10 o 34.009  1.0245 11.566  0.6960  11.942  1.0159  11.233  0.9554  34.528  1.4711 33.490  1.4263 1.038620       2.049046  
1 1 1 10  3   11 o 27.021  1.1778 0.0000  0.0000  ?       ?       7.3113  0.6365  ?       ?      27.021  1.1778 ?              ?         
1 1 1 10  3   12 o 43.504  1.3022 18.867  1.1256  20.228  1.7129  17.833  1.4933  44.867  1.9089 42.142  1.7718 2.725765       2.604415  
1 1 1 10  3   13 o 60.020  1.7947 36.156  2.1397  38.941  3.2615  34.051  2.8351  62.007  2.6300 58.034  2.4427 3.972778       3.589335  
1 1 1 10  3   14 o 28.258  0.8793 7.9535  0.4928  8.4876  0.7564  7.5598  0.6495  29.070  1.3011 27.445  1.1832 1.624479       1.758631  
1 1 1 10  3   15 o 53.150  3.2416 0.0000  0.0000  ?       ?       29.230  3.4458  ?       ?      53.150  3.2416 ?              ?         
1 1 1 10  3   16 o 32.605  1.2074 10.769  0.7430  10.771  1.2828  10.768  0.9114  32.536  1.9713 32.673  1.3948 -0.1367645     2.414846  
1 1 1 10  3   17 f 23.237  1.0893 5.4354  0.5062  5.4354  0.5062  ?       ?       23.237  1.0893 ?       ?      ?              ?         
1 1 1 10  3   18 o 3.8385  1.4129 0.1187  0.1427  0.1187  0.1427  ?       ?       3.8385  1.4129 ?       ?      ?              ?         
1 1 1 10  3   19 o 21.561  0.7246 4.5568  0.3037  4.1695  0.3804  5.2380  0.5044  20.348  0.9347 22.774  1.1075 -2.426369      1.449237  
1 1 1 10  4   0  o 236.589 7.1185 572.991 33.629  593.913 49.267  554.738 46.017  240.521 10.242 232.657 9.8894 7.863754       14.23699  
1 1 1 10  4   1  o 110.114 4.5966 121.979 10.123  121.979 10.123  ?       ?       110.114 4.5966 ?       ?      ?              ?         
1 1 1 10  4   2  o 74.650  2.2047 55.045  3.2519  61.337  5.0981  50.728  4.2225  78.180  3.2605 71.119  2.9686 7.060768       4.409445  
1 1 1 10  4   3  o 117.136 3.4698 137.392 8.0813  147.671 12.252  129.477 10.752  120.951 5.0649 113.320 4.7440 7.630661       6.939597  
1 1 1 10  4   4  f 122.214 3.6260 150.497 8.8414  157.387 13.065  144.675 12.009  124.760 5.2361 119.669 5.0176 5.090561       7.252077  
1 1 1 10  4   5  o 92.791  2.7488 86.124  5.0746  92.336  7.6644  81.275  6.7715  95.730  4.0031 89.852  3.7681 5.878159       5.497627  
1 1 1 10  4   6  o 43.004  1.2813 18.495  1.1008  19.162  1.6028  17.899  1.5146  43.736  1.8323 42.272  1.7914 1.464252       2.562561  
1 1 1 10  4   7  o 94.219  2.7933 89.147  5.2435  94.345  7.8391  84.939  7.0537  96.670  4.0546 91.769  3.8432 4.901344       5.586562  
1 1 1 10  4   8  o 62.465  1.8462 38.984  2.2978  41.274  3.4343  37.129  3.0917  64.111  2.6783 60.819  2.5418 3.292236       3.692435  
1 1 1 10  4   9  o 63.278  2.3080 40.011  2.7227  41.283  4.8536  39.427  3.2889  63.921  3.7966 62.636  2.6254 1.285206       4.615945  
1 1 1 10  4   10 f 15.223  0.9378 2.3664  0.2769  1.7015  0.3908  3.0367  0.3924  13.030  1.4996 17.416  1.1266 -4.385493      1.875678  
1 1 1 10  4   11 o 9.0245  1.3433 0.9567  0.1944  0.6103  0.4303  1.0456  0.2179  7.8305  2.4659 10.218  1.0663 -2.387985      2.686543  
1 1 1 10  4   12 o 33.849  1.2463 11.590  0.8096  11.778  1.0160  11.263  1.3401  34.254  1.4831 33.444  2.0035 0.8106232      2.492670  
1 1 1 10  4   13 o 23.619  0.7811 5.5847  0.3673  5.6918  0.5482  5.4974  0.4948  23.821  1.1506 23.416  1.0566 0.4046230      1.562174  
1 1 1 10  4   14 o 53.001  1.5968 28.405  1.6868  29.855  2.5131  27.215  2.2756  54.206  2.3181 51.796  2.1967 2.410248       3.193619  
1 1 1 10  4   15 o 19.860  0.9227 0.0000  0.0000  ?       ?       3.9576  0.3665  ?       ?      19.860  0.9227 ?              ?         
1 1 1 10  4   16 o 33.792  1.0329 11.535  0.6976  11.591  1.0058  11.483  0.9685  33.865  1.4850 33.718  1.4361 0.1465454      2.065862  
1 1 1 10  4   17 o 20.948  0.7102 4.4177  0.2971  4.1151  0.4169  4.7299  0.4236  20.215  1.0312 21.681  0.9769 -1.465179      1.420485  
1 1 1 10  4   18 o 8.3801  1.0070 0.7878  0.1545  1.1319  0.2122  0.3997  0.2253  10.597  1.0012 6.1635  1.7476 4.433145       2.014035  
1 1 1 10  4   19 o 9.2274  0.7374 0.0000  0.0000  ?       ?       0.8559  0.1361  ?       ?      9.2274  0.7374 ?              ?         
1 1 1 10  4   20 o 3.4796  1.5302 0.0000  0.0000  ?       ?       -0.0449 0.2054  ?       ?      3.4796  1.5302 ?              ?         
1 1 1 10  4   21 o 12.086  0.9353 0.0000  0.0000  ?       ?       1.4813  0.2261  ?       ?      12.086  0.9353 ?              ?         
1 1 1 10  5   0  o 243.108 7.3741 611.146 35.824  626.749 51.954  597.004 49.463  245.957 10.562 240.259 10.294 5.697983       14.74825  
1 1 1 10  5   1  o 40.352  1.6951 16.300  1.3680  16.300  1.3680  ?       ?       40.352  1.6951 ?       ?      ?              ?         
1 1 1 10  5   2  o 33.198  1.4096 11.029  0.9359  11.029  0.9359  ?       ?       33.198  1.4096 ?       ?      ?              ?         
1 1 1 10  5   3  o 16.414  0.5917 2.6343  0.1914  3.0532  0.3040  2.3592  0.2464  17.471  0.8701 15.358  0.8021 2.113186       1.183361  
1 1 1 10  5   4  o 112.439 3.3457 127.110 7.4935  135.175 11.222  120.621 10.067  115.609 4.8535 109.269 4.6064 6.340012       6.691430  
1 1 1 10  5   5  o 66.171  1.9552 43.358  2.5596  47.996  3.9884  40.110  3.3376  69.127  2.8848 63.216  2.6399 5.910622       3.910396  
1 1 1 10  5   6  o 97.500  2.8923 95.756  5.6289  99.576  8.2781  92.470  7.6769  99.286  4.1688 95.714  4.0103 3.572411       5.784596  
1 1 1 10  5   7  o 104.055 3.0899 109.410 6.4272  111.578 9.2652  107.399 8.9233  105.037 4.4104 103.073 4.3286 1.964500       6.179735  
1 1 1 10  5   8  o 29.140  1.2470 0.0000  0.0000  ?       ?       8.5008  0.7267  ?       ?      29.140  1.2470 ?              ?         
1 1 1 10  5   9  o 63.120  1.8683 40.089  2.3580  40.581  3.3769  39.621  3.2940  63.495  2.6592 62.745  2.6249 0.7500267      3.736516  
1 1 1 10  5   10 o 42.180  1.2586 17.846  1.0612  18.135  1.5297  17.578  1.4734  42.507  1.7993 41.853  1.7602 0.6540794      2.517119  
1 1 1 10  5   11 o 25.146  0.8049 6.3386  0.4038  6.3070  0.5912  6.3662  0.5529  25.085  1.1785 25.206  1.0968 -0.1211033     1.609888  
1 1 1 10  5   12 o 32.746  1.0054 10.678  0.6533  11.471  1.0011  10.089  0.8623  33.791  1.4813 31.702  1.3600 2.088884       2.010890  
1 1 1 10  5   13 o 34.969  1.0603 12.267  0.7392  12.771  1.0985  11.851  0.9992  35.616  1.5422 34.322  1.4556 1.294334       2.120628  
1 1 1 10  5   14 o 7.8795  1.3710 0.8576  0.1593  0.0203  0.5581  0.9318  0.1662  6.1190  2.6029 9.6400  0.8623 -3.521015      2.742018  
1 1 1 10  5   15 o 24.009  1.1943 5.7063  0.5445  6.2760  0.9488  5.4264  0.6650  24.837  1.9100 23.181  1.4342 1.655407       2.388585  
1 1 1 10  5   16 o 26.957  1.0309 7.4130  0.5411  7.5922  0.6952  7.1376  0.8616  27.417  1.2678 26.498  1.6259 0.9183025      2.061759  
1 1 1 10  5   17 o 16.995  0.8476 0.0000  0.0000  ?       ?       2.9034  0.2881  ?       ?      16.995  0.8476 ?              ?         
1 1 1 10  5   19 o 17.897  0.6597 3.1714  0.2293  3.4935  0.3795  2.9863  0.2877  18.581  1.0211 17.213  0.8357 1.368383       1.319482  
1 1 1 10  5   20 o 11.025  0.7824 0.0000  0.0000  ?       ?       1.2272  0.1725  ?       ?      11.025  0.7824 ?              ?         
1 1 1 10  5   21 o 19.127  0.9121 3.7612  0.3476  3.6604  0.4692  3.8839  0.5175  18.863  1.2437 19.390  1.3344 -0.5265160     1.824132  
1 1 1 10  5   22 o 9.6229  1.2089 0.0000  0.0000  ?       ?       0.9645  0.2327  ?       ?      9.6229  1.2089 ?              ?         
1 1 1 10  5   23 o 7.0712  2.1532 0.0000  0.0000  ?       ?       0.5869  0.3318  ?       ?      7.0712  2.1532 ?              ?         
1 1 1 10  6   0  o 64.850  1.9139 41.918  2.4707  44.711  3.7168  39.706  3.3073  66.769  2.7833 62.931  2.6277 3.837494       3.827740  
1 1 1 10  6   1  o 38.794  1.1686 14.776  0.8945  16.829  1.4127  13.402  1.1556  40.998  1.7229 36.590  1.5791 4.408127       2.337100  
1 1 1 10  6   2  o 33.918  1.0316 11.381  0.6945  12.607  1.0648  10.474  0.9163  35.488  1.5002 32.349  1.4163 3.138424       2.063128  
1 1 1 10  6   3  o 89.942  2.6618 80.587  4.7470  88.053  7.3132  75.151  6.2402  93.477  3.9117 86.406  3.6110 7.070877       5.323612  
1 1 1 10  6   4  o 46.424  1.3780 21.595  1.2793  21.706  1.8227  21.487  1.7960  46.541  1.9582 46.307  1.9393 0.2343979      2.755932  
1 1 1 10  6   5  o 48.830  1.4462 23.902  1.4124  23.799  1.9932  24.006  2.0015  48.724  2.0454 48.935  2.0451 -0.2111549     2.892428  
1 1 1 10  6   6  o 100.273 2.9744 101.436 5.9585  104.508 8.6738  98.691  8.1994  101.694 4.2646 98.851  4.1473 2.842972       5.948754  
1 1 1 10  6   7  o 39.638  1.1863 15.726  0.9399  15.276  1.3019  16.217  1.3583  39.046  1.6672 40.230  1.6882 -1.184097      2.372606  
1 1 1 10  6   8  o 80.096  2.3809 64.467  3.7979  68.602  5.6960  61.158  5.0959  82.372  3.4575 77.819  3.2742 4.553406       4.761797  
1 1 1 10  6   9  o 79.169  2.3689 62.620  3.7105  69.092  5.7790  58.081  4.8400  82.559  3.4999 75.780  3.1935 6.778458       4.737890  
1 1 1 10  6   10 o 76.454  2.2898 58.281  3.4477  65.837  5.4814  53.335  4.4348  80.409  3.4085 72.499  3.0585 7.909546       4.579540  
1 1 1 10  6   11 o 23.430  1.0470 0.0000  0.0000  ?       ?       5.5018  0.4906  ?       ?      23.430  1.0470 ?              ?         
1 1 1 10  6   12 o 37.773  1.1473 14.143  0.8553  15.748  1.3469  13.058  1.1072  39.527  1.7037 36.020  1.5370 3.507965       2.294591  
1 1 1 10  6   13 o 14.176  0.6361 2.0311  0.1779  1.6420  0.2506  2.4265  0.2526  12.793  0.9795 15.560  0.8118 -2.766623      1.272182  
1 1 1 10  6   14 o 19.633  1.0840 3.8441  0.3282  3.9783  0.7746  3.8148  0.3623  19.773  1.9587 19.493  0.9293 0.2797184      2.168009  
1 1 1 10  6   15 o 2.7458  1.2433 0.0000  0.0000  ?       ?       -0.0817 0.1465  ?       ?      2.7458  1.2433 ?              ?         
1 1 1 10  6   16 o 7.2066  1.0406 0.4317  0.1414  0.2460  0.1665  0.9117  0.2676  4.9282  1.5301 9.4850  1.4107 -4.556830      2.081200  
1 1 1 10  6   17 o 16.435  0.6335 2.7277  0.2075  2.5050  0.2969  2.9400  0.2900  15.772  0.9414 17.098  0.8479 -1.326004      1.266956  
1 1 1 10  6   18 o 2.9655  1.3525 -0.1153 0.1791  -0.1153 0.1791  ?       ?       2.9655  1.3525 ?       ?      ?              ?         
1 1 1 10  6   19 o 13.723  2.0027 1.9903  0.5497  1.9903  0.5497  ?       ?       13.723  2.0027 ?       ?      ?              ?         
1 1 1 10  6   20 o 13.482  0.7307 1.6033  0.1816  1.2484  0.2124  2.5696  0.3505  11.091  0.9574 15.873  1.1040 -4.782091      1.461328  
1 1 1 10  6   21 o 22.724  0.7722 5.2500  0.3449  5.7022  0.5489  4.9548  0.4435  23.473  1.1692 21.976  1.0090 1.497688       1.544348  
1 1 1 10  6   22 o 3.4780  1.0570 -0.0066 0.1367  0.0748  0.1771  -0.1268 0.2152  3.7365  1.5156 3.2195  1.4737 0.5169799      2.113949  
1 1 1 10  6   23 o 12.822  1.2758 0.0000  0.0000  ?       ?       1.7338  0.3272  ?       ?      12.822  1.2758 ?              ?         
1 1 1 10  7   0  o 39.103  1.1663 15.029  0.8993  16.954  1.4230  13.749  1.1604  41.147  1.7291 37.058  1.5656 4.088757       2.332624  
1 1 1 10  7   1  o 110.376 4.6810 124.321 10.324  127.714 14.990  121.260 14.240  111.777 6.7054 108.976 6.5335 2.801140       9.362040  
1 1 1 10  7   2  o 55.500  2.3338 30.401  2.5528  34.321  4.0468  27.810  3.2901  58.399  3.4648 52.600  3.1275 5.799713       4.667520  
1 1 1 10  7   3  o 59.727  2.5048 35.810  2.9844  37.475  4.4147  34.409  4.0501  60.992  3.6191 58.462  3.4638 2.530094       5.009569  
1 1 1 10  7   4  o 36.536  1.5571 12.815  1.1010  15.668  1.8645  11.287  1.3643  39.517  2.3591 33.554  2.0329 5.962173       3.114191  
1 1 1 10  7   5  o 70.883  2.0981 49.583  2.9313  55.812  4.6451  45.460  3.7788  74.496  3.1177 67.270  2.8087 7.226730       4.196269  
1 1 1 10  7   6  o 57.704  1.7117 33.443  1.9754  33.441  2.8038  33.445  2.7835  57.702  2.4296 57.707  2.4117 -0.5428314E-02 3.423341  
1 1 1 10  7   7  o 70.132  2.0862 49.589  2.9262  49.327  4.1302  49.852  4.1463  69.946  2.9524 70.318  2.9482 -0.3719177     4.172402  
1 1 1 10  7   8  o 64.348  1.9118 41.546  2.4508  43.946  3.6657  39.607  3.2957  66.005  2.7768 62.690  2.6286 3.314808       3.823646  
1 1 1 10  7   9  o 103.693 3.1385 110.633 6.4991  114.489 9.5079  107.252 8.9040  105.333 4.5132 102.053 4.3624 3.280045       6.276949  
1 1 1 10  7   10 o 25.726  1.1355 0.0000  0.0000  ?       ?       6.6353  0.5843  ?       ?      25.726  1.1355 ?              ?         
1 1 1 10  7   11 o 29.869  0.9202 8.9232  0.5471  9.3451  0.8212  8.5864  0.7337  30.496  1.3464 29.241  1.2546 1.254887       1.840325  
1 1 1 10  7   12 o 18.105  1.0081 3.2890  0.3650  3.2890  0.3650  ?       ?       18.105  1.0081 ?       ?      ?              ?         
1 1 1 10  7   13 o 15.339  0.8001 0.0000  0.0000  ?       ?       2.3594  0.2455  ?       ?      15.339  0.8001 ?              ?         
1 1 1 10  7   14 o 24.456  0.9077 6.1312  0.4359  5.3546  0.6551  6.7482  0.5839  23.020  1.4229 25.892  1.1275 -2.872255      1.815466  
1 1 1 10  7   15 o 7.2230  1.0841 0.5258  0.1566  0.5258  0.1566  ?       ?       7.2230  1.0841 ?       ?      ?              ?         
1 1 1 10  7   16 o 25.344  0.8213 6.3205  0.4057  7.2497  0.6685  5.7784  0.5105  26.759  1.2491 23.930  1.0668 2.829168       1.642619  
1 1 1 10  7   17 o 10.464  0.6593 1.0713  0.1355  1.2824  0.2184  0.9393  0.1727  11.273  0.9686 9.6542  0.8946 1.618861       1.318532  
1 1 1 10  7   18 o 15.412  0.6305 2.3538  0.1900  2.6121  0.3088  2.1965  0.2409  16.067  0.9610 14.757  0.8164 1.309155       1.260929  
1 1 1 10  7   19 o 3.3047  1.4334 -0.0169 0.1753  -0.0169 0.1753  ?       ?       3.3047  1.4334 ?       ?      ?              ?         
1 1 1 10  7   20 o 23.188  0.8170 5.5575  0.3754  5.4030  0.5656  5.6792  0.5019  22.849  1.2377 23.528  1.0666 -0.6791801     1.633921  
1 1 1 10  7   22 o 15.910  1.8755 2.8278  0.5968  2.8278  0.5968  ?       ?       15.910  1.8755 ?       ?      ?              ?         
1 1 1 10  7   23 o 16.462  1.2679 2.1718  0.2701  1.9411  0.2834  4.4543  0.8915  13.660  1.0374 19.264  2.3138 -5.604342      2.535764  
1 1 1 10  8   0  o 110.109 4.0111 124.190 8.4164  126.340 10.482  120.292 14.119  111.752 4.6901 108.467 6.5083 3.284355       8.022121  
1 1 1 10  8   1  o 82.422  2.4491 67.735  4.0082  73.708  6.1283  63.270  5.2987  85.548  3.5818 79.296  3.3411 6.251694       4.898160  
1 1 1 10  8   2  o 50.261  1.4852 25.311  1.4922  25.833  2.1532  24.829  2.0698  50.758  2.1211 49.764  2.0796 0.9933891      2.970486  
1 1 1 10  8   3  o 88.311  2.6136 78.539  4.6127  80.391  6.6795  76.850  6.3777  89.297  3.7401 87.325  3.6517 1.972160       5.227150  
1 1 1 10  8   4  o 130.784 3.9116 174.277 10.229  172.058 14.289  176.611 14.651  129.945 5.4980 131.623 5.5654 -1.678116      7.823145  
1 1 1 10  8   5  o 46.080  1.3690 21.288  1.2612  21.698  1.8121  20.902  1.7564  46.509  1.9481 45.650  1.9238 0.8595581      2.737918  
1 1 1 10  8   6  o 21.742  0.9820 0.0000  0.0000  ?       ?       4.7317  0.4270  ?       ?      21.742  0.9820 ?              ?         
1 1 1 10  8   7  o 36.126  1.0828 13.011  0.7786  13.826  1.1719  12.368  1.0417  37.130  1.5782 35.122  1.4829 2.007328       2.165551  
1 1 1 10  8   8  o 81.225  3.0158 68.080  4.6366  68.444  5.7181  67.383  7.9226  81.926  3.4898 80.523  4.9195 1.403297       6.031590  
1 1 1 10  8   9  o 27.448  1.1872 7.3031  0.6345  8.7778  1.0537  6.4640  0.7948  29.533  1.7839 25.362  1.5670 4.171347       2.374369  
1 1 1 10  8   10 o 15.092  0.7872 2.2617  0.2364  2.5438  0.3564  2.0404  0.3158  15.923  1.1193 14.261  1.1071 1.661866       1.574344  
1 1 1 10  8   11 o 4.4737  0.9737 0.1070  0.1333  0.4057  0.1766  -0.2886 0.2032  6.2247  1.4451 2.7228  1.3052 3.501990       1.947315  
1 1 1 10  8   12 o 28.976  1.2484 8.3007  0.7105  9.5927  1.1432  7.4878  0.9068  30.747  1.8591 27.204  1.6667 3.543442       2.496806  
1 1 1 10  8   13 o 28.866  1.2449 8.4056  0.7154  9.0279  1.0763  7.9129  0.9577  29.806  1.8054 27.927  1.7146 1.879358       2.489852  
1 1 1 10  8   14 o 18.835  0.8681 3.5707  0.3265  3.8250  0.4779  3.3482  0.4470  19.461  1.2277 18.208  1.2276 1.253345       1.736158  
1 1 1 10  8   15 o 22.997  0.8761 5.3501  0.3831  5.3643  0.6520  5.3426  0.4734  22.978  1.4187 23.017  1.0284 -0.3976440E-01 1.752248  
1 1 1 10  8   16 o 3.0359  1.3048 0.0000  0.0000  ?       ?       -0.0085 0.1428  ?       ?      3.0359  1.3048 ?              ?         
1 1 1 10  8   17 o 6.3039  0.9683 0.4166  0.1180  0.4715  0.1787  0.3741  0.1572  6.6712  1.3854 5.9367  1.3533 0.7345171      1.936658  
1 1 1 10  8   18 o 15.725  0.6554 2.4446  0.2011  2.7835  0.3301  2.2448  0.2535  16.553  0.9972 14.897  0.8508 1.655997       1.310849  
1 1 1 10  8   19 f 23.494  0.8176 5.6751  0.3831  5.3594  0.5513  5.9700  0.5328  22.834  1.2072 24.154  1.1029 -1.319939      1.635144  
1 1 1 10  8   20 o 8.4290  0.8244 0.7132  0.1313  1.0245  0.2091  0.5105  0.1688  9.9666  1.0490 6.8914  1.2722 3.075217       1.648893  
1 1 1 10  8   22 o 12.595  0.8936 0.0000  0.0000  ?       ?       1.6313  0.2251  ?       ?      12.595  0.8936 ?              ?         
1 1 1 10  8   23 o 6.1713  1.6455 0.3581  0.2344  0.6320  0.5160  0.2869  0.2631  7.1036  2.6732 5.2390  1.9196 1.864609       3.291063  
1 1 1 10  9   0  o 100.873 4.2321 102.845 8.5381  102.845 8.5381  ?       ?       100.873 4.2321 ?       ?      ?              ?         
1 1 1 10  9   1  o 18.271  0.6222 3.3361  0.2272  3.4312  0.3289  3.2494  0.3142  18.519  0.8881 18.022  0.8717 0.4973545      1.244417  
1 1 1 10  9   2  o 142.677 4.2765 208.032 12.203  208.951 17.334  207.129 17.182  142.983 6.0615 142.372 6.0342 0.6111145      8.552996  
1 1 1 10  9   3  o 94.285  2.8025 89.927  5.2845  89.377  7.4388  90.487  7.5085  93.996  3.9570 94.574  3.9696 -0.5784683     5.604995  
1 1 1 10  9   4  o 83.636  2.4835 70.661  4.1511  72.424  6.0138  69.057  5.7371  84.621  3.5534 82.652  3.4706 1.968628       4.967090  
1 1 1 10  9   5  o 23.870  0.7523 5.6950  0.3586  5.8692  0.5243  5.5418  0.4917  24.212  1.0827 23.528  1.0449 0.6839409      1.504673  
1 1 1 10  9   6  o 25.168  0.7939 6.3193  0.3977  6.5878  0.5971  6.1052  0.5331  25.645  1.1643 24.690  1.0795 0.9541645      1.587725  
1 1 1 10  9   7  o 24.977  0.7999 6.2514  0.3983  6.2594  0.5876  6.2447  0.5417  24.989  1.1758 24.964  1.0849 0.2499390E-01  1.599851  
1 1 1 10  9   8  o 32.258  1.3981 10.448  0.9020  10.448  0.9020  ?       ?       32.258  1.3981 ?       ?      ?              ?         
1 1 1 10  9   9  o 33.388  1.0292 10.702  0.6625  13.140  1.1341  9.4386  0.8163  36.127  1.5695 30.648  1.3317 5.479223       2.058370  
1 1 1 10  9   10 o 18.403  0.9708 3.3973  0.3573  3.3973  0.3573  ?       ?       18.403  0.9708 ?       ?      ?              ?         
1 1 1 10  9   11 o 27.808  0.8725 7.7247  0.4813  8.2198  0.7380  7.3583  0.6348  28.569  1.2915 27.047  1.1736 1.521942       1.745082  
1 1 1 10  9   12 o 26.301  0.8372 6.8255  0.4316  7.6528  0.6970  6.3110  0.5497  27.555  1.2648 25.047  1.0972 2.507694       1.674402  
1 1 1 10  9   13 o 16.296  2.2009 2.7398  0.7173  2.7398  0.7173  ?       ?       16.296  2.2009 ?       ?      ?              ?         
1 1 1 10  9   14 o 15.551  0.6165 2.2970  0.1842  2.9308  0.3194  1.9812  0.2254  17.062  0.9359 14.040  0.8027 3.021296       1.232965  
1 1 1 10  9   15 o 12.901  0.7240 1.7045  0.1833  1.8360  0.2431  1.5313  0.2790  13.500  0.9005 12.303  1.1339 1.197511       1.447967  
1 1 1 10  9   16 f 18.163  0.6965 3.2361  0.2421  3.6751  0.4173  3.0132  0.2973  19.040  1.0958 17.286  0.8600 1.754826       1.392962  
1 1 1 10  9   17 o 17.836  0.6992 2.8309  0.2250  4.2148  0.4531  2.3777  0.2593  20.336  1.1139 15.336  0.8453 5.000673       1.398363  
1 1 1 10  9   18 o 12.064  0.6797 1.4806  0.1618  1.4662  0.2494  1.4910  0.2125  11.997  1.0396 12.130  0.8760 -0.1334724     1.359445  
1 1 1 10  9   19 o 5.7782  1.8454 0.0000  0.0000  ?       ?       0.3640  0.2403  ?       ?      5.7782  1.8454 ?              ?         
1 1 1 10  9   20 o 8.7877  1.0768 0.8610  0.1790  1.0319  0.2415  0.6529  0.2666  9.9578  1.2125 7.6176  1.7800 2.340246       2.153674  
1 1 1 10  9   21 o 4.2016  1.0645 0.0319  0.1607  0.3654  0.2002  -0.5709 0.2692  5.7044  1.6572 2.6989  1.3364 3.005430       2.128914  
1 1 1 10  9   22 o 4.0613  1.5516 0.0000  0.0000  ?       ?       0.1406  0.1759  ?       ?      4.0613  1.5516 ?              ?         
1 1 1 10  9   23 o 4.7159  2.2600 -0.4825 0.6082  -0.4825 0.6082  ?       ?       4.7159  2.2600 ?       ?      ?              ?         
1 1 1 10  10  0  o 35.085  1.0536 12.284  0.7373  12.877  1.0927  11.789  0.9989  35.859  1.5236 34.312  1.4556 1.547253       2.107191  
1 1 1 10  10  1  o 91.874  2.7275 85.335  5.0112  86.140  7.1499  84.557  7.0254  92.296  3.8734 91.453  3.8410 0.8434753      5.454950  
1 1 1 10  10  2  o 3.5339  1.5768 -0.0983 0.2276  -0.0983 0.2276  ?       ?       3.5339  1.5768 ?       ?      ?              ?         
1 1 1 10  10  3  o 71.944  3.0386 52.710  4.3716  53.216  6.2421  52.223  6.1243  72.276  4.3183 71.611  4.2761 0.6642609      6.077172  
1 1 1 10  10  4  o 38.014  1.6080 14.437  1.2155  15.434  1.8411  13.667  1.6184  39.162  2.3506 36.867  2.1949 2.294834       3.216073  
1 1 1 10  10  5  o 50.448  2.1346 25.763  2.1515  26.414  3.1287  25.180  2.9633  51.041  3.0649 49.854  2.9720 1.186443       4.269231  
1 1 1 10  10  6  o 43.193  1.8359 18.872  1.5846  19.210  2.2953  18.564  2.1904  43.554  2.6350 42.832  2.5570 0.7223320      3.671731  
1 1 1 10  10  7  o 17.074  1.2250 0.7740  0.2098  7.6104  1.0093  0.4652  0.2145  27.481  1.8363 6.6675  1.6220 20.81357       2.450078  
1 1 1 10  10  8  o 29.386  1.3051 8.6858  0.7621  9.0037  1.1529  8.4390  1.0157  29.849  1.9312 28.924  1.7559 0.9250164      2.610142  
1 1 1 10  10  9  o 17.531  0.7701 3.1090  0.2674  3.2918  0.3610  2.8867  0.3981  18.112  0.9966 16.950  1.1743 1.162317       1.540146  
1 1 1 10  10  10 o 19.019  0.8230 3.6193  0.3047  3.5554  0.3872  3.7233  0.4939  18.812  1.0292 19.226  1.2845 -0.4143658     1.645970  
1 1 1 10  10  11 o 25.539  1.6048 0.0000  0.0000  ?       ?       6.6068  0.8197  ?       ?      25.539  1.6048 ?              ?         
1 1 1 10  10  12 o 5.7637  1.0415 0.2450  0.1212  0.0978  0.1417  0.6460  0.2339  3.6815  1.3966 7.8459  1.5455 -4.164380      2.083057  
1 1 1 10  10  13 o 21.429  0.9705 4.6272  0.4124  4.4301  0.5438  4.8940  0.6326  20.911  1.3002 21.946  1.4412 -1.035191      1.941054  
1 1 1 10  10  14 o 21.539  0.8991 4.6974  0.3747  4.6707  0.4730  4.7423  0.6140  21.496  1.1003 21.583  1.4224 -0.8661461E-01 1.798249  
1 1 1 10  10  15 o 23.326  1.5243 0.0000  0.0000  ?       ?       5.5805  0.7111  ?       ?      23.326  1.5243 ?              ?         
1 1 1 10  10  16 o 8.8332  0.8867 0.6726  0.1337  1.7191  0.2428  0.2169  0.1602  13.027  0.9318 4.6396  1.5089 8.387339       1.773469  
1 1 1 10  10  17 o 13.513  0.6529 1.8246  0.1736  2.0009  0.2759  1.7091  0.2233  14.033  0.9831 12.994  0.8594 1.039249       1.305802  
1 1 1 10  10  18 o 9.0053  0.7452 0.8347  0.1339  0.7666  0.1885  0.9041  0.1903  8.6249  1.0926 9.3857  1.0138 -0.7607479     1.490495  
1 1 1 10  10  19 o 8.8673  0.8088 0.8183  0.1423  0.7091  0.2024  0.9250  0.2001  8.2568  1.2257 9.4778  1.0557 -1.221042      1.617651  
1 1 1 10  10  20 o 2.6832  1.2705 0.0000  0.0000  ?       ?       -0.1967 0.1828  ?       ?      2.6832  1.2705 ?              ?         
1 1 1 10  10  21 o 7.0720  1.0322 0.5420  0.1399  0.6696  0.2186  0.4535  0.1821  7.7739  1.4600 6.3702  1.4596 1.403751       2.064455  
1 1 1 10  10  22 o 3.1620  1.4699 -0.1459 0.2244  -0.1459 0.2244  ?       ?       3.1620  1.4699 ?       ?      ?              ?         
1 1 1 10  11  0  o 45.230  1.3449 20.508  1.2157  20.972  1.7597  20.084  1.6816  45.717  1.9246 44.743  1.8792 0.9740906      2.689825  
1 1 1 10  11  1  f 44.177  1.3117 19.578  1.1587  19.322  1.6170  19.849  1.6612  43.881  1.8425 44.473  1.8676 -0.5923424     2.623495  
1 1 1 10  11  2  o 72.178  2.1452 52.621  3.0957  53.326  4.4450  51.958  4.3139  72.640  3.0596 71.715  3.0077 0.9251022      4.290387  
1 1 1 10  11  3  o 48.079  1.4294 23.178  1.3712  24.191  2.0247  22.320  1.8635  49.040  2.0644 47.117  1.9776 1.923149       2.858720  
1 1 1 10  11  4  o 33.715  1.0172 11.326  0.6818  12.123  1.0345  10.714  0.9064  34.752  1.4884 32.678  1.3869 2.074074       2.034439  
1 1 1 10  11  5  o 53.428  1.6024 28.748  1.7084  27.512  2.3232  30.204  2.5211  52.192  2.2256 54.665  2.3059 -2.473602      3.204792  
1 1 1 10  11  6  o 40.903  1.2270 16.856  1.0036  17.015  1.4354  16.704  1.4036  41.089  1.7467 40.716  1.7236 0.3729401      2.453956  
1 1 1 10  11  7  o 47.459  1.4254 22.700  1.3482  23.915  2.0104  21.708  1.8174  48.593  2.0687 46.325  1.9616 2.267323       2.850828  
1 1 1 10  11  9  o 14.174  0.6099 1.9704  0.1685  2.2142  0.2770  1.8271  0.2123  14.850  0.9325 13.498  0.7865 1.352337       1.219873  
1 1 1 10  11  10 o 22.439  0.7588 5.0562  0.3377  5.1373  0.5134  4.9943  0.4484  22.589  1.1364 22.289  1.0060 0.3002834      1.517693  
1 1 1 10  11  11 o 14.834  0.6290 2.1191  0.1809  2.5929  0.3049  1.8615  0.2247  16.055  0.9494 13.613  0.8254 2.441676       1.258074  
1 1 1 10  11  12 o 22.111  1.0059 0.0000  0.0000  ?       ?       4.9279  0.4448  ?       ?      22.111  1.0059 ?              ?         
1 1 1 10  11  13 o 17.955  0.6765 3.2404  0.2398  3.3117  0.3719  3.1896  0.3136  18.112  1.0267 17.797  0.8812 0.3149834      1.352973  
1 1 1 10  11  14 o 27.381  1.2061 0.0000  0.0000  ?       ?       7.6175  0.6605  ?       ?      27.381  1.2061 ?              ?         
1 1 1 10  11  15 o 9.1457  0.7663 0.8245  0.1341  1.2356  0.2090  0.5368  0.1748  11.043  0.9461 7.2489  1.2058 3.793667       1.532658  
1 1 1 10  11  16 o 5.2215  1.5816 0.2871  0.1794  0.2871  0.1794  ?       ?       5.2215  1.5816 ?       ?      ?              ?         
1 1 1 10  11  17 o 8.0338  1.1952 0.6687  0.1920  0.6687  0.1920  ?       ?       8.0338  1.1952 ?       ?      ?              ?         
1 1 1 10  11  18 o 6.7601  0.9975 0.4865  0.1343  0.7225  0.1994  0.2902  0.1818  8.3389  1.1956 5.1812  1.5971 3.157675       1.995014  
1 1 1 10  11  19 o 5.2556  2.4438 -0.2493 0.6209  -0.2493 0.6209  ?       ?       5.2556  2.4438 ?       ?      ?              ?         
1 1 1 10  11  20 o 11.084  3.1393 1.7556  0.7276  1.7556  0.7276  ?       ?       11.084  3.1393 ?       ?      ?              ?         
1 1 1 10  11  21 o 5.3121  2.5006 -0.2361 0.6932  -0.2361 0.6932  ?       ?       5.3121  2.5006 ?       ?      ?              ?         
1 1 1 10  11  22 o 6.7245  1.8369 0.5114  0.2767  0.8770  0.7172  0.4474  0.3000  7.4411  3.0390 6.0079  2.0642 1.433210       3.673806  
1 1 1 10  12  0  o 57.915  1.7183 33.773  1.9900  34.153  2.8474  33.409  2.7823  58.232  2.4449 57.599  2.4153 0.6327705      3.436687  
1 1 1 10  12  1  o 42.846  1.2885 18.358  1.0995  19.365  1.6471  17.548  1.4767  43.895  1.8762 41.796  1.7666 2.098625       2.576972  
1 1 1 10  12  2  o 64.745  1.9287 42.411  2.4953  43.497  3.6215  41.430  3.4432  65.523  2.7635 63.968  2.6913 1.554821       3.857497  
1 1 1 10  12  3  f 42.050  1.7748 0.0000  0.0000  ?       ?       17.791  1.4926  ?       ?      42.050  1.7748 ?              ?         
1 1 1 10  12  4  o 37.436  1.5885 0.0000  0.0000  ?       ?       14.099  1.1893  ?       ?      37.436  1.5885 ?              ?         
1 1 1 10  12  5  o 62.952  1.8917 40.323  2.3768  38.833  3.2389  42.062  3.4989  61.719  2.6239 64.185  2.7256 -2.466057      3.783352  
1 1 1 10  12  6  o 48.419  1.4584 23.723  1.4098  24.595  2.0686  22.967  1.9265  49.235  2.1007 47.603  2.0235 1.632183       2.916791  
1 1 1 10  12  7  o 15.523  0.6079 2.0933  0.1724  3.2903  0.3397  1.6779  0.2001  18.107  0.9380 12.938  0.7734 5.169431       1.215727  
1 1 1 10  12  8  o 24.375  0.8047 5.9857  0.3911  5.8720  0.5723  6.0854  0.5358  24.151  1.1848 24.599  1.0891 -0.4476299     1.609317  
1 1 1 10  12  9  o 16.590  0.6321 2.7303  0.2068  2.9683  0.3257  2.5694  0.2677  17.184  0.9476 15.997  0.8369 1.187303       1.264209  
1 1 1 10  12  10 o 12.469  0.8138 0.0000  0.0000  ?       ?       1.5616  0.2029  ?       ?      12.469  0.8138 ?              ?         
1 1 1 10  12  11 o 19.560  0.7231 3.7322  0.2704  4.2810  0.4681  3.4575  0.3312  20.584  1.1371 18.535  0.8935 2.049007       1.446104  
1 1 1 10  12  12 o 15.930  2.3707 2.6713  0.7553  2.6713  0.7553  ?       ?       15.930  2.3707 ?       ?      ?              ?         
1 1 1 10  12  13 o 33.263  1.4696 0.0000  0.0000  ?       ?       11.335  0.9777  ?       ?      33.263  1.4696 ?              ?         
1 1 1 10  12  14 o 12.256  0.9553 1.5226  0.2342  1.5226  0.2342  ?       ?       12.256  0.9553 ?       ?      ?              ?         
1 1 1 10  12  15 o 3.7008  0.9744 -0.0040 0.1200  -0.2454 0.1663  0.2582  0.1733  2.4146  1.1631 4.9870  1.5636 -2.572417      1.948756  
1 1 1 10  12  16 o 9.5344  0.7324 0.9375  0.1390  0.8521  0.1993  1.0183  0.1939  9.0952  1.0957 9.9736  0.9723 -0.8784447     1.464885  
1 1 1 10  12  17 o 3.1763  1.4139 0.0000  0.0000  ?       ?       -0.0525 0.1820  ?       ?      3.1763  1.4139 ?              ?         
1 1 1 10  12  18 o 4.8969  1.0878 0.2183  0.1376  0.4472  0.1982  0.0054  0.1911  6.3136  1.5733 3.4802  1.5027 2.833436       2.175622  
1 1 1 10  12  19 o 14.997  1.0788 2.3459  0.3236  2.3459  0.3236  ?       ?       14.997  1.0788 ?       ?      ?              ?         
1 1 1 10  12  20 o 9.9040  1.0983 1.0316  0.2175  1.0316  0.2175  ?       ?       9.9040  1.0983 ?       ?      ?              ?         
1 1 1 10  12  21 o 3.9038  1.6092 0.0000  0.0000  ?       ?       0.0938  0.2029  ?       ?      3.9038  1.6092 ?              ?         
1 1 1 10  13  0  f 71.076  2.1279 51.266  3.0208  52.838  4.4111  49.878  4.1453  72.081  3.0598 70.071  2.9579 2.010155       4.255774  
1 1 1 10  13  1  o 36.378  1.0961 13.297  0.7974  13.109  1.1223  13.489  1.1332  36.118  1.5537 36.638  1.5465 -0.5201187     2.192166  
1 1 1 10  13  2  o 13.782  0.5887 1.9033  0.1619  1.8911  0.2373  1.9140  0.2214  13.739  0.8634 13.824  0.8006 -0.8456707E-01 1.177489  
1 1 1 10  13  3  o 24.916  0.7934 6.2107  0.3948  5.8288  0.5415  6.6438  0.5767  24.100  1.1235 25.731  1.1206 -1.630026      1.586777  
1 1 1 10  13  4  o 38.811  1.1667 15.146  0.9037  14.514  1.2305  15.885  1.3315  37.941  1.6216 39.681  1.6777 -1.739822      2.333344  
1 1 1 10  13  5  o 45.752  1.3811 21.232  1.2638  21.031  1.7836  21.434  1.7909  45.532  1.9586 45.971  1.9479 -0.4386101     2.762287  
1 1 1 10  13  6  o 35.947  1.5299 0.0000  0.0000  ?       ?       13.060  1.0999  ?       ?      35.947  1.5299 ?              ?         
1 1 1 10  13  7  o 38.163  1.1639 14.761  0.8883  14.606  1.2602  14.914  1.2524  37.960  1.6598 38.367  1.6322 -0.4061775     2.327886  
1 1 1 10  13  8  o 26.771  1.1716 0.0000  0.0000  ?       ?       7.2297  0.6273  ?       ?      26.771  1.1716 ?              ?         
1 1 1 10  13  10 o 17.631  0.9659 3.1314  0.3406  3.1314  0.3406  ?       ?       17.631  0.9659 ?       ?      ?              ?         
1 1 1 10  13  12 o 21.322  0.9927 0.0000  0.0000  ?       ?       4.5997  0.4234  ?       ?      21.322  0.9927 ?              ?         
1 1 1 10  13  13 o 14.363  1.0072 2.0950  0.2893  2.0950  0.2893  ?       ?       14.363  1.0072 ?       ?      ?              ?         
1 1 1 10  13  14 f 9.1168  1.0400 0.8461  0.1896  0.8461  0.1896  ?       ?       9.1168  1.0400 ?       ?      ?              ?         
1 1 1 10  13  15 o 3.4824  1.0273 0.0047  0.1250  -0.1019 0.1715  0.1255  0.1825  2.8928  1.3205 4.0720  1.5741 -1.179287      2.054575  
1 1 1 10  13  16 o 4.4416  1.5887 0.1882  0.1792  0.1882  0.1792  ?       ?       4.4416  1.5887 ?       ?      ?              ?         
1 1 1 10  13  17 o 3.9253  0.9751 0.0211  0.1275  0.3282  0.1775  -0.3067 0.1834  5.4332  1.5545 2.4174  1.1776 3.015888       1.950191  
1 1 1 10  13  18 o 14.624  1.1465 2.2419  0.3353  2.2419  0.3353  ?       ?       14.624  1.1465 ?       ?      ?              ?         
1 1 1 10  13  19 o 12.572  1.0977 1.6592  0.2760  1.6592  0.2760  ?       ?       12.572  1.0977 ?       ?      ?              ?         
1 1 1 10  13  20 o 2.4571  1.2075 0.0000  0.0000  ?       ?       -0.3712 0.2040  ?       ?      2.4571  1.2075 ?              ?         
1 1 1 10  13  21 o 7.9787  1.4921 0.0000  0.0000  ?       ?       0.7288  0.2293  ?       ?      7.9787  1.4921 ?              ?         
1 1 1 10  14  0  o 25.059  0.7835 6.2508  0.3901  6.7127  0.5939  5.9003  0.5173  25.864  1.1482 24.255  1.0664 1.609848       1.567018  
1 1 1 10  14  1  o 4.2507  1.5456 0.1481  0.1703  0.1481  0.1703  ?       ?       4.2507  1.5456 ?       ?      ?              ?         
1 1 1 10  14  2  o 5.4247  0.9551 0.3057  0.1042  0.3750  0.1508  0.2424  0.1441  5.9919  1.2953 4.8575  1.4039 1.134415       1.910132  
1 1 1 10  14  3  o 39.007  1.1756 15.349  0.9163  14.871  1.2627  15.881  1.3317  38.370  1.6455 39.643  1.6796 -1.273129      2.351287  
1 1 1 10  14  4  o 38.503  1.1663 14.979  0.8967  15.395  1.3120  14.614  1.2284  38.995  1.6822 38.011  1.6158 0.9838295      2.332522  
1 1 1 10  14  5  o 32.610  1.4019 0.0000  0.0000  ?       ?       10.735  0.9143  ?       ?      32.610  1.4019 ?              ?         
1 1 1 10  14  6  o 37.096  1.5874 0.0000  0.0000  ?       ?       13.964  1.1777  ?       ?      37.096  1.5874 ?              ?         
1 1 1 10  14  7  o 15.173  0.8354 0.0000  0.0000  ?       ?       2.3128  0.2535  ?       ?      15.173  0.8354 ?              ?         
1 1 1 10  14  8  o 11.627  0.6167 1.3619  0.1427  1.3383  0.2117  1.3815  0.1932  11.531  0.9179 11.723  0.8240 -0.1918888     1.233451  
1 1 1 10  14  9  o 18.914  0.9231 0.0000  0.0000  ?       ?       3.6024  0.3492  ?       ?      18.914  0.9231 ?              ?         
1 1 1 10  14  10 o 8.3821  1.0257 0.7099  0.1720  0.7099  0.1720  ?       ?       8.3821  1.0257 ?       ?      ?              ?         
1 1 1 10  14  12 o 18.406  0.9247 0.0000  0.0000  ?       ?       3.4337  0.3404  ?       ?      18.406  0.9247 ?              ?         
1 1 1 10  14  13 o 11.710  0.8335 1.4543  0.1853  1.9401  0.2597  0.9512  0.2643  13.824  0.9395 9.5967  1.3770 4.226826       1.667010  
1 1 1 10  14  15 o 2.4055  0.8293 -0.3249 0.1297  -0.4141 0.1843  -0.2374 0.1826  2.2247  1.1026 2.5863  1.2392 -0.3616400     1.658663  
1 1 1 10  14  17 o 16.628  0.7197 2.8608  0.2366  2.9340  0.3649  2.8076  0.3107  16.768  1.0882 16.489  0.9423 0.2788277      1.439467  
1 1 1 10  14  18 o 10.245  1.2301 1.1149  0.2521  1.1149  0.2521  ?       ?       10.245  1.2301 ?       ?      ?              ?         
1 1 1 10  14  19 o 3.9756  1.0357 -0.0702 0.1503  0.3702  0.2127  -0.5100 0.2125  5.6489  1.7246 2.3022  1.1474 3.346642       2.071442  
1 1 1 10  14  20 f 5.8632  1.7162 0.0000  0.0000  ?       ?       0.4110  0.2140  ?       ?      5.8632  1.7162 ?              ?         
1 1 1 10  15  0  o 8.3823  0.9137 0.0000  0.0000  ?       ?       0.7047  0.1532  ?       ?      8.3823  0.9137 ?              ?         
1 1 1 10  15  2  o 20.626  0.6845 4.2365  0.2801  4.5465  0.4295  4.0070  0.3695  21.274  1.0095 19.979  0.9248 1.294731       1.369055  
1 1 1 10  15  3  o 22.045  0.7259 4.8691  0.3184  5.0273  0.4785  4.7435  0.4264  22.360  1.0701 21.729  0.9813 0.6309185      1.451879  
1 1 1 10  15  4  o 9.9094  0.9971 0.9875  0.1976  0.9875  0.1976  ?       ?       9.9094  0.9971 ?       ?      ?              ?         
1 1 1 10  15  5  o 10.425  0.8342 0.0000  0.0000  ?       ?       1.0918  0.1739  ?       ?      10.425  0.8342 ?              ?         
1 1 1 10  15  6  o 19.078  0.6994 3.6528  0.2626  3.7312  0.4115  3.5989  0.3411  19.239  1.0694 18.917  0.9016 0.3223381      1.398768  
1 1 1 10  15  7  o 11.383  0.6155 1.2748  0.1386  1.5269  0.2157  1.0977  0.1808  12.319  0.8755 10.446  0.8653 1.873199       1.230992  
1 1 1 10  15  8  o 6.8292  1.2530 0.4878  0.1648  0.4878  0.1648  ?       ?       6.8292  1.2530 ?       ?      ?              ?         
1 1 1 10  15  10 o 13.820  0.6535 1.8410  0.1755  2.3372  0.2942  1.5668  0.2186  15.190  0.9683 12.451  0.8780 2.738750       1.307076  
1 1 1 10  15  11 o 9.6965  0.7354 0.9493  0.1421  1.0625  0.2115  0.8564  0.1917  10.220  1.0350 9.1734  1.0450 1.046391       1.470759  
1 1 1 10  15  12 o 20.375  1.0028 0.0000  0.0000  ?       ?       4.2308  0.4086  ?       ?      20.375  1.0028 ?              ?         
1 1 1 10  15  13 o 9.8531  1.0901 1.0013  0.2148  1.0013  0.2148  ?       ?       9.8531  1.0901 ?       ?      ?              ?         
1 1 1 10  15  14 o 7.8722  1.1912 0.6308  0.1649  0.5626  0.1914  0.8270  0.3246  7.2163  1.3755 8.5282  1.9453 -1.311847      2.382451  
1 1 1 10  15  15 o 5.1221  2.0470 0.0000  0.0000  ?       ?       0.2100  0.3163  ?       ?      5.1221  2.0470 ?              ?         
1 1 1 10  15  16 o 14.001  0.9106 2.0425  0.2461  1.9374  0.3070  2.2316  0.4117  13.601  1.1286 14.402  1.4293 -0.8009882     1.821192  
1 1 1 10  15  17 o 10.430  1.1232 1.2534  0.2133  1.3645  0.2688  1.0650  0.3502  11.352  1.1840 9.5080  1.9090 1.844277       2.246364  
1 1 1 10  15  18 o 3.3427  1.6118 0.0000  0.0000  ?       ?       -0.3861 0.3213  ?       ?      3.3427  1.6118 ?              ?         
1 1 1 10  15  19 o 4.2879  1.2849 0.1072  0.1859  0.1506  0.2242  0.0121  0.3322  4.2801  1.7180 4.2958  1.9112 -0.1571083E-01 2.569889  
1 1 1 10  16  0  o 7.1073  1.2238 0.6152  0.1451  0.2787  0.3653  0.6782  0.1581  5.9972  2.2508 8.2174  0.9618 -2.220141      2.447633  
1 1 1 10  16  1  o 18.059  0.9384 3.5132  0.2999  2.7842  0.5422  3.8345  0.3599  16.577  1.6353 19.541  0.9210 -2.964165      1.876812  
1 1 1 10  16  2  o 16.694  0.9190 2.4938  0.2370  3.3482  0.5919  2.3307  0.2586  18.155  1.6302 15.234  0.8487 2.920825       1.837927  
1 1 1 10  16  3  o 11.645  1.2796 1.4614  0.1957  1.3360  0.5213  1.4819  0.2111  11.146  2.4071 12.143  0.8692 -0.9974279     2.559230  
1 1 1 10  16  4  o 8.4040  2.6224 0.7412  0.4882  0.7412  0.4882  ?       ?       8.4040  2.6224 ?       ?      ?              ?         
1 1 1 10  16  5  o 6.7593  1.6242 0.2097  0.1512  0.9294  0.5931  0.1597  0.1564  9.2987  2.8884 4.2198  1.4864 5.078883       3.248429  
1 1 1 10  16  6  o 24.642  1.1773 6.6271  0.5411  4.4276  0.8245  8.2913  0.7172  20.686  1.9930 28.599  1.2539 -7.912899      2.354636  
1 1 1 10  16  8  o 22.459  1.1554 5.2933  0.4285  5.0561  0.9004  5.3627  0.4872  21.919  2.0538 22.998  1.0591 -1.078602      2.310829  
1 1 1 10  16  9  o 3.4656  1.4704 0.0000  0.0000  ?       ?       0.0130  0.1773  ?       ?      3.4656  1.4704 ?              ?         
1 1 1 10  16  10 o 12.518  0.9678 1.5909  0.2423  1.5909  0.2423  ?       ?       12.518  0.9678 ?       ?      ?              ?         
1 1 1 10  16  11 o 24.757  1.1483 0.0000  0.0000  ?       ?       6.3124  0.5686  ?       ?      24.757  1.1483 ?              ?         
1 1 1 10  16  12 o 6.6841  1.0139 0.4830  0.1368  0.2740  0.1881  0.7181  0.1994  5.0642  1.6340 8.3040  1.2009 -3.239821      2.027816  
1 1 1 10  16  13 o 8.3455  0.9545 0.6823  0.1486  1.5225  0.2454  0.1960  0.1867  12.166  1.0083 4.5248  1.6210 7.641450       1.909061  
1 1 1 10  16  14 o 4.6583  1.1292 0.2231  0.1269  0.2057  0.1737  0.2430  0.1857  4.5077  1.5687 4.8090  1.6247 -0.3012719     2.258458  
1 1 1 10  16  15 o 9.4093  1.1765 0.9315  0.2214  0.9315  0.2214  ?       ?       9.4093  1.1765 ?       ?      ?              ?         
1 1 1 10  16  16 o 8.7306  1.0228 0.7688  0.1640  1.4675  0.2731  0.3750  0.2051  11.767  1.1606 5.6938  1.6844 6.073520       2.045568  
1 1 1 10  16  17 o 2.7490  1.3209 0.0000  0.0000  ?       ?       -0.2604 0.2112  ?       ?      2.7490  1.3209 ?              ?         
1 1 1 10  16  18 o 6.0860  1.0362 0.3712  0.1545  0.0311  0.2063  0.8052  0.2330  3.6182  1.5618 8.5538  1.3621 -4.935667      2.072321  
1 1 1 10  17  0  f 28.377  0.8843 8.1332  0.5016  8.1575  0.7208  8.1104  0.6986  28.414  1.2683 28.340  1.2326 0.7406807E-01  1.768596  
1 1 1 10  17  1  o 22.622  0.7393 5.1488  0.3339  5.2431  0.4891  5.0666  0.4569  22.811  1.0721 22.432  1.0184 0.3790588      1.478653  
1 1 1 10  17  2  o 17.032  0.6487 2.8624  0.2165  3.1934  0.3498  2.6568  0.2757  17.808  0.9821 16.257  0.8479 1.550417       1.297465  
1 1 1 10  17  3  o 16.073  0.9755 2.6030  0.3136  2.6030  0.3136  ?       ?       16.073  0.9755 ?       ?      ?              ?         
1 1 1 10  17  4  o 14.160  0.8400 0.0000  0.0000  ?       ?       2.0172  0.2379  ?       ?      14.160  0.8400 ?              ?         
1 1 1 10  17  5  o 19.756  0.9733 0.0000  0.0000  ?       ?       3.9392  0.3846  ?       ?      19.756  0.9733 ?              ?         
1 1 1 10  17  7  o 17.420  0.9015 0.0000  0.0000  ?       ?       3.0697  0.3141  ?       ?      17.420  0.9015 ?              ?         
1 1 1 10  17  8  o 17.013  1.0266 2.9437  0.3493  2.9437  0.3493  ?       ?       17.013  1.0266 ?       ?      ?              ?         
1 1 1 10  17  9  o 10.210  0.7119 1.0433  0.1441  0.9171  0.1895  1.2165  0.2220  9.4916  0.9980 10.928  1.0155 -1.436519      1.423845  
1 1 1 10  17  10 o 21.087  0.8491 4.6533  0.3502  4.3784  0.5460  4.8454  0.4564  20.465  1.3338 21.708  1.0512 -1.242929      1.698267  
1 1 1 10  17  11 o 6.2678  1.3985 0.4295  0.1708  0.4295  0.1708  ?       ?       6.2678  1.3985 ?       ?      ?              ?         
1 1 1 10  17  12 o 9.7556  1.8037 0.0000  0.0000  ?       ?       1.0722  0.3387  ?       ?      9.7556  1.8037 ?              ?         
1 1 1 10  17  13 o 5.7829  0.9526 0.3294  0.1363  0.7034  0.1972  -0.0121 0.1885  8.1862  1.2046 3.3795  1.4760 4.806623       1.905173  
1 1 1 10  17  14 o 9.7876  0.8174 0.9999  0.1595  1.1128  0.2365  0.9059  0.2159  10.294  1.1488 9.2816  1.1631 1.012083       1.634791  
1 1 1 10  17  15 o 3.9587  1.6204 0.0000  0.0000  ?       ?       0.1009  0.2043  ?       ?      3.9587  1.6204 ?              ?         
1 1 1 10  17  16 o 3.5827  1.1036 0.0070  0.1501  0.0713  0.2118  -0.0577 0.2126  3.8378  1.6167 3.3275  1.5028 0.5103524      2.207238  
1 1 1 10  18  1  o 29.244  1.2719 0.0000  0.0000  ?       ?       8.6622  0.7439  ?       ?      29.244  1.2719 ?              ?         
1 1 1 10  18  2  o 21.483  0.7428 4.6700  0.3186  4.4551  0.4563  4.8745  0.4451  20.992  1.0868 21.974  1.0129 -0.9817104     1.485635  
1 1 1 10  18  3  o 31.203  1.3587 0.0000  0.0000  ?       ?       9.9144  0.8479  ?       ?      31.203  1.3587 ?              ?         
1 1 1 10  18  6  o 17.108  0.9744 2.9717  0.3334  2.9717  0.3334  ?       ?       17.108  0.9744 ?       ?      ?              ?         
1 1 1 10  18  7  o 4.0490  1.5910 0.0000  0.0000  ?       ?       0.1077  0.1881  ?       ?      4.0490  1.5910 ?              ?         
1 1 1 10  18  8  o 23.739  1.1277 0.0000  0.0000  ?       ?       5.8041  0.5354  ?       ?      23.739  1.1277 ?              ?         
1 1 1 10  18  9  o 11.083  0.7356 1.2629  0.1628  1.3284  0.2378  1.2050  0.2234  11.350  1.0476 10.815  1.0329 0.5352802      1.471171  
1 1 1 10  18  11 o 10.519  1.0823 0.0000  0.0000  ?       ?       1.1498  0.2277  ?       ?      10.519  1.0823 ?              ?         
1 1 1 10  18  12 o 11.238  0.7466 1.3121  0.1674  1.2004  0.2327  1.4320  0.2411  10.730  1.0844 11.745  1.0264 -1.014668      1.493133  
1 1 1 10  18  13 o 3.4679  1.0819 -0.1170 0.1515  -0.2762 0.1946  0.1280  0.2415  2.5816  1.2470 4.3542  1.7684 -1.772621      2.163884  
1 1 1 10  18  14 o 3.4890  1.1249 -0.0935 0.1708  -0.0958 0.2203  -0.0900 0.2704  3.2939  1.5016 3.6842  1.6752 -0.3902724     2.249740  
1 1 1 10  18  15 o 6.2320  1.3138 0.4727  0.1734  0.4697  0.2210  0.4775  0.2796  6.2646  1.7144 6.1995  1.9913 0.6514215E-01  2.627682  
1 1 1 10  19  0  o 16.169  0.8208 2.6375  0.2637  2.5527  0.3512  2.7471  0.3994  15.882  1.1056 16.456  1.2134 -0.5739260     1.641541  
1 1 1 10  19  1  o 14.212  0.7855 1.9677  0.2167  1.7418  0.2700  2.3768  0.3634  13.123  1.0285 15.301  1.1874 -2.177788      1.570907  
1 1 1 10  19  2  o 33.524  1.4972 11.838  1.0019  12.384  1.4732  11.368  1.3667  34.211  2.1531 32.836  2.0811 1.374825       2.994417  
1 1 1 10  19  3  o 19.183  0.9128 3.7657  0.3497  3.7112  0.4800  3.8274  0.5104  19.046  1.2602 19.320  1.3208 -0.2743244     1.825592  
1 1 1 10  19  4  o 12.586  0.8220 1.6118  0.2044  1.9790  0.2999  1.2933  0.2793  13.938  1.0757 11.233  1.2432 2.705297       1.644039  
1 1 1 10  19  5  o 3.9509  1.0734 -0.1387 0.1442  -0.4075 0.1805  0.3359  0.2398  2.2149  1.0961 5.6869  1.8460 -3.471952      2.146898  
1 1 1 10  19  6  o 4.7104  0.9593 0.1312  0.1357  0.4939  0.1875  -0.2683 0.1968  6.7588  1.4309 2.6619  1.2781 4.096827       1.918575  
1 1 1 10  19  7  o 14.009  0.9775 0.0000  0.0000  ?       ?       2.0124  0.2739  ?       ?      14.009  0.9775 ?              ?         
1 1 1 10  19  8  o 3.3984  1.4670 -0.0007 0.1820  -0.0007 0.1820  ?       ?       3.3984  1.4670 ?       ?      ?              ?         
1 1 1 10  19  9  o 9.7698  3.3560 1.3602  0.7928  1.3602  0.7928  ?       ?       9.7698  3.3560 ?       ?      ?              ?         
1 1 1 10  19  10 o 13.464  0.7820 1.6517  0.1969  2.7508  0.3613  1.1869  0.2349  16.249  1.1117 10.678  1.1000 5.571149       1.563927  
1 1 1 10  19  11 o 17.150  1.6230 0.0000  0.0000  ?       ?       3.2336  0.5567  ?       ?      17.150  1.6230 ?              ?         
1 1 1 10  19  12 o 7.5261  1.4898 0.0000  0.0000  ?       ?       0.6359  0.2163  ?       ?      7.5261  1.4898 ?              ?         
1 1 1 10  19  13 o 2.8780  1.3737 0.0000  0.0000  ?       ?       -0.2420 0.2189  ?       ?      2.8780  1.3737 ?              ?         
1 1 1 10  19  14 o 7.8586  1.5144 0.0000  0.0000  ?       ?       0.7069  0.2295  ?       ?      7.8586  1.5144 ?              ?         
1 1 1 10  20  0  o 21.422  0.7481 4.6621  0.3199  4.6482  0.4663  4.6745  0.4398  21.382  1.0904 21.462  1.0246 -0.8095360E-01 1.496215  
1 1 1 10  20  2  o 15.683  0.6652 2.4703  0.2074  2.7140  0.3155  2.2849  0.2752  16.352  0.9646 15.014  0.9163 1.337481       1.330457  
1 1 1 10  20  3  f 10.077  1.0371 0.0000  0.0000  ?       ?       1.0343  0.2090  ?       ?      10.077  1.0371 ?              ?         
1 1 1 10  20  4  o 20.409  0.7884 4.2948  0.3184  4.2084  0.4838  4.3609  0.4228  20.184  1.1985 20.635  1.0246 -0.4514694     1.576777  
1 1 1 10  20  5  o 17.727  0.9718 0.0000  0.0000  ?       ?       3.2212  0.3445  ?       ?      17.727  0.9718 ?              ?         
1 1 1 10  20  6  o 9.7850  1.1105 0.0000  0.0000  ?       ?       0.9907  0.2173  ?       ?      9.7850  1.1105 ?              ?         
1 1 1 10  20  8  o 11.279  1.0088 1.0598  0.1917  0.8414  0.2125  2.0129  0.4439  8.9644  1.1852 13.594  1.6327 -4.629316      2.017522  
1 1 1 10  20  9  o 10.086  1.2841 1.3013  0.2281  1.6078  0.2844  0.7485  0.3819  12.384  1.1484 7.7875  2.2972 4.596535       2.568229  
1 1 1 10  20  10 o 3.9460  1.3956 -0.8120 0.3480  -1.2352 0.7685  -0.7029 0.3903  4.5576  2.2570 3.3344  1.6422 1.223142       2.791205  
1 1 1 10  20  11 o 10.287  2.1444 0.0000  0.0000  ?       ?       1.3143  0.4267  ?       ?      10.287  2.1444 ?              ?         
1 1 1 10  20  12 o 5.0284  1.3582 0.2676  0.2142  -2.0952 0.8592  0.4242  0.2212  4.1078  2.0806 5.9490  1.7462 -1.841280      2.716305  
1 1 1 10  20  13 o 8.4324  1.6309 1.0801  0.2367  0.4786  0.9004  1.1248  0.2453  6.6504  3.0328 10.214  1.2007 -3.563903      3.261889  
1 1 1 10  21  0  o 23.125  1.8927 5.6701  0.8754  5.6701  0.8754  ?       ?       23.125  1.8927 ?       ?      ?              ?         
1 1 1 10  21  1  o 5.0284  2.3406 -0.3685 0.5714  -0.3685 0.5714  ?       ?       5.0284  2.3406 ?       ?      ?              ?         
1 1 1 10  21  2  o 13.333  0.7297 1.6779  0.1864  2.4452  0.3235  1.2964  0.2281  15.425  1.0488 11.241  1.0147 4.183929       1.459300  
1 1 1 10  21  3  o 16.850  1.0100 0.0000  0.0000  ?       ?       2.9205  0.3404  ?       ?      16.850  1.0100 ?              ?         
1 1 1 10  21  6  o 14.617  0.9831 0.0000  0.0000  ?       ?       2.2059  0.2874  ?       ?      14.617  0.9831 ?              ?         
1 1 1 10  21  7  o 8.7895  1.3225 0.8212  0.2325  0.8212  0.2325  ?       ?       8.7895  1.3225 ?       ?      ?              ?         
1 1 1 10  21  8  o 15.021  1.4994 2.2348  0.2688  3.2570  0.8584  2.1237  0.2831  15.734  2.8310 14.308  0.9892 1.426626       2.998809  
1 1 1 10  21  10 o 6.1598  1.3928 0.4711  0.1923  0.5336  0.2203  0.2711  0.3944  6.8008  1.6370 5.5188  2.2539 1.282003       2.785638  
1 1 1 10  21  11 o 5.4631  1.7952 0.0000  0.0000  ?       ?       0.3514  0.2267  ?       ?      5.4631  1.7952 ?              ?         
1 1 1 10  22  0  o 8.1087  0.9264 0.6984  0.1466  0.6504  0.2090  0.7449  0.2057  7.7564  1.3980 8.4610  1.2158 -0.7045770     1.852751  
1 1 1 10  22  2  f 4.2608  1.6549 0.1389  0.2022  0.1389  0.2022  ?       ?       4.2608  1.6549 ?       ?      ?              ?         
1 1 1 10  22  3  o 11.791  0.7581 1.4295  0.1761  1.1224  0.2385  1.7982  0.2612  10.377  1.1489 13.204  0.9893 -2.826883      1.516158  
1 1 1 10  22  4  o 8.4396  0.9369 0.7594  0.1531  0.6303  0.2096  0.9070  0.2241  7.5788  1.4352 9.3003  1.2046 -1.721504      1.873708  
1 1 1 10  22  5  o 13.936  0.7596 1.8638  0.2032  2.7231  0.3502  1.4279  0.2494  16.162  1.0833 11.711  1.0649 4.450704       1.519106  
1 1 1 10  22  7  o 13.968  0.7775 2.0327  0.2155  2.2221  0.3307  1.8930  0.2841  14.501  1.1403 13.435  1.0572 1.066080       1.554980  
1 1 1 10  22  8  o 3.0409  1.4208 -0.1621 0.2131  -0.1621 0.2131  ?       ?       3.0409  1.4208 ?       ?      ?              ?         
1 1 1 10  22  9  o 4.3725  1.6706 0.1837  0.2040  0.1837  0.2040  ?       ?       4.3725  1.6706 ?       ?      ?              ?         
1 1 1 10  23  0  o 15.094  0.7290 2.3202  0.2171  2.5629  0.3418  2.1561  0.2811  15.718  1.0873 14.470  0.9712 1.248519       1.457902  
1 1 1 10  23  1  o 14.220  1.0702 2.0998  0.3044  2.0998  0.3044  ?       ?       14.220  1.0702 ?       ?      ?              ?         
1 1 1 10  23  2  o 5.5599  1.8120 0.0000  0.0000  ?       ?       0.3432  0.2310  ?       ?      5.5599  1.8120 ?              ?         
1 1 1 10  23  3  o 11.590  0.9365 1.4323  0.2144  1.7193  0.3092  1.1666  0.2975  12.768  1.2110 10.412  1.4288 2.355646       1.873009  
1 1 1 10  23  4  o 8.3974  1.0952 0.7584  0.2012  1.6499  0.3066  0.0836  0.2667  12.488  1.2275 4.3069  1.8142 8.181029       2.190420  
1 1 1 10  23  5  o 7.9001  1.1338 0.7357  0.1888  1.2642  0.2711  0.2376  0.2632  10.868  1.2471 4.9321  1.8938 5.935935       2.267555  
1 1 1 10  23  6  f 7.1842  1.2729 0.6210  0.1863  0.7543  0.2502  0.4551  0.2791  8.1655  1.5886 6.2030  1.9893 1.962549       2.545822  
1 1 1 10  23  7  o 2.6048  1.2684 -0.3241 0.2120  -0.3241 0.2120  ?       ?       2.6048  1.2684 ?       ?      ?              ?         
1 1 1 10  24  0  o 7.6634  1.4922 0.6526  0.2205  0.6526  0.2205  ?       ?       7.6634  1.4922 ?       ?      ?              ?         
1 1 1 10  24  5  o 2.5128  1.2417 0.0000  0.0000  ?       ?       -0.4564 0.2294  ?       ?      2.5128  1.2417 ?              ?         
1 1 1 10  24  6  o 4.0014  1.6692 0.0949  0.2223  0.0949  0.2223  ?       ?       4.0014  1.6692 ?       ?      ?              ?         
1 1 1 10  25  0  o 6.2350  2.7014 0.3663  0.6215  0.3663  0.6215  ?       ?       6.2350  2.7014 ?       ?      ?              ?         
1 1 1 10  25  1  o 20.212  2.2672 4.9520  0.9165  4.9520  0.9165  ?       ?       20.212  2.2672 ?       ?      ?              ?         
1 1 1 10  25  2  o 7.4478  1.6925 0.0000  0.0000  ?       ?       0.6576  0.2464  ?       ?      7.4478  1.6925 ?              ?         
1 1 1 10  25  3  o 6.7182  1.0386 0.4532  0.1723  1.0531  0.2602  -0.0150 0.2299  9.8240  1.3242 3.6124  1.6004 6.211626       2.077161  
1 1 1 10  26  0  o 6.4679  1.7466 0.5019  0.2312  0.5019  0.2312  ?       ?       6.4679  1.7466 ?       ?      ?              ?         
1 1 1 10  26  1  o 11.138  1.2099 1.3397  0.2695  1.3397  0.2695  ?       ?       11.138  1.2099 ?       ?      ?              ?         
1 1 1 11  -33 0  o 4.7586  1.4584 -0.1281 0.2217  0.5698  0.4795  -0.3180 0.2501  6.5849  2.5501 2.9322  1.4159 3.652689       2.916797  
1 1 1 11  -33 1  o 10.884  1.4537 1.7180  0.2824  0.8350  0.4908  2.1549  0.3453  7.6277  2.6387 14.141  1.2209 -6.513608      2.907426  
1 1 1 11  -33 2  o 4.7923  1.4286 0.1017  0.1946  0.4027  0.4253  0.0219  0.2189  5.9129  2.3692 3.6717  1.5971 2.241234       2.857251  
1 1 1 11  -33 3  o 7.2117  1.3202 0.7266  0.2080  0.2875  0.4078  0.8810  0.2419  5.4649  2.2691 8.9585  1.3500 -3.493626      2.640321  
1 1 1 11  -33 4  o 11.676  1.1776 0.0000  0.0000  ?       ?       1.4641  0.2750  ?       ?      11.676  1.1776 ?              ?         
1 1 1 11  -33 5  o 10.055  0.9644 1.0210  0.1859  1.5208  0.3194  0.7648  0.2287  11.771  1.3567 8.3396  1.3709 3.430999       1.928755  
1 1 1 11  -33 6  o 3.5659  1.6450 -0.1254 0.2743  -0.1254 0.2743  ?       ?       3.5659  1.6450 ?       ?      ?              ?         
1 1 1 11  -33 7  o 11.667  0.9053 1.4886  0.2093  1.2848  0.2978  1.6874  0.2941  10.798  1.3790 12.536  1.1732 -1.738205      1.810551  
1 1 1 11  -33 8  o 6.3322  1.2016 0.4944  0.1694  0.2474  0.2526  0.6961  0.2282  4.8822  1.8610 7.7822  1.5207 -2.900073      2.403277  
1 1 1 11  -33 9  o 10.764  1.2646 1.2556  0.2722  1.2556  0.2722  ?       ?       10.764  1.2646 ?       ?      ?              ?         
1 1 1 11  -33 10 o 6.5871  1.7804 0.5233  0.2401  0.5233  0.2401  ?       ?       6.5871  1.7804 ?       ?      ?              ?         
1 1 1 11  -33 11 o 7.5563  1.0655 0.6435  0.1541  0.7533  0.2385  0.5648  0.2019  8.1003  1.5282 7.0123  1.4850 1.087990       2.130906  
1 1 1 11  -32 1  o 3.1789  1.5889 -0.9641 0.4222  -0.9641 0.4222  ?       ?       3.1789  1.5889 ?       ?      ?              ?         
1 1 1 11  -32 3  o 7.1597  1.2217 0.5381  0.1743  0.9112  0.2918  0.3313  0.2173  8.9147  1.6976 5.4047  1.7573 3.510005       2.443305  
1 1 1 11  -32 5  o 2.6080  1.2980 -0.6137 0.2675  -0.6137 0.2675  ?       ?       2.6080  1.2980 ?       ?      ?              ?         
1 1 1 11  -32 6  o 11.567  1.2725 1.4277  0.2944  1.4277  0.2944  ?       ?       11.567  1.2725 ?       ?      ?              ?         
1 1 1 11  -32 7  o 6.3765  1.2431 -0.0105 0.1926  1.2529  0.4186  -0.3498 0.2169  10.132  2.1330 2.6207  1.2774 7.511621       2.486243  
1 1 1 11  -32 8  o 9.1108  2.0311 1.2589  0.3942  1.3094  0.4265  0.9625  1.0327  10.318  2.1389 7.9035  3.4534 2.414552       4.062130  
1 1 1 11  -32 9  o 12.099  2.1747 2.0470  0.4261  1.9629  0.4606  2.5470  1.1230  13.075  1.7613 11.123  3.9769 1.952461       4.349466  
1 1 1 11  -32 10 o 6.7252  3.1597 0.0000  0.0000  ?       ?       0.1909  1.0964  ?       ?      6.7252  3.1597 ?              ?         
1 1 1 11  -32 11 o 3.1478  1.4683 -0.1638 0.2264  -0.1638 0.2264  ?       ?       3.1478  1.4683 ?       ?      ?              ?         
1 1 1 11  -32 12 o 7.4242  1.4567 0.0000  0.0000  ?       ?       0.6186  0.2086  ?       ?      7.4242  1.4567 ?              ?         
1 1 1 11  -32 13 o 11.822  0.7853 1.4771  0.1847  1.2921  0.2498  1.7003  0.2744  10.995  1.1358 12.649  1.0847 -1.653919      1.570532  
1 1 1 11  -32 14 o 6.1243  1.7258 0.4482  0.2204  0.4482  0.2204  ?       ?       6.1243  1.7258 ?       ?      ?              ?         
1 1 1 11  -32 15 o 3.8939  1.6444 0.0732  0.2201  0.0732  0.2201  ?       ?       3.8939  1.6444 ?       ?      ?              ?         
1 1 1 11  -31 1  o 10.232  2.2456 1.2723  0.4470  1.2723  0.4470  ?       ?       10.232  2.2456 ?       ?      ?              ?         
1 1 1 11  -31 2  o 6.8380  1.7281 0.5649  0.3706  0.8826  0.3990  -1.4320 1.0004  8.4607  2.2987 5.2153  2.5809 3.245333       3.456154  
1 1 1 11  -31 3  o 14.465  2.0638 1.6632  0.4039  1.2892  0.4262  4.9529  1.2642  10.433  2.1164 18.498  3.5436 -8.064677      4.127554  
1 1 1 11  -31 4  o 10.102  1.0665 1.0264  0.1938  1.8684  0.3207  0.5422  0.2432  13.334  1.2025 6.8704  1.7616 6.463906       2.132921  
1 1 1 11  -31 5  o 9.5738  1.4825 0.9873  0.2839  0.9873  0.2839  ?       ?       9.5738  1.4825 ?       ?      ?              ?         
1 1 1 11  -31 6  o 7.3639  1.5926 0.0000  0.0000  ?       ?       0.6096  0.2279  ?       ?      7.3639  1.5926 ?              ?         
1 1 1 11  -31 7  o 8.8186  1.4342 0.8350  0.2530  0.8350  0.2530  ?       ?       8.8186  1.4342 ?       ?      ?              ?         
1 1 1 11  -31 8  o 22.254  0.9133 5.2125  0.3959  5.0709  0.5032  5.4425  0.6412  21.999  1.1437 22.510  1.4242 -0.5108566     1.826634  
1 1 1 11  -31 9  o 11.520  0.8109 1.3861  0.1864  1.5056  0.2740  1.2831  0.2543  11.982  1.1436 11.058  1.1500 0.9235916      1.621848  
1 1 1 11  -31 10 o 3.1257  1.4404 0.0000  0.0000  ?       ?       -0.1278 0.2095  ?       ?      3.1257  1.4404 ?              ?         
1 1 1 11  -31 11 o 5.6261  1.2949 0.3033  0.1638  0.5503  0.2867  0.1836  0.1995  6.8080  1.9844 4.4442  1.6643 2.363806       2.589881  
1 1 1 11  -31 12 o 12.161  0.8827 1.5863  0.2116  1.4312  0.3162  1.7120  0.2847  11.545  1.3693 12.776  1.1142 -1.230780      1.765348  
1 1 1 11  -31 13 o 9.9874  0.8898 1.0556  0.1740  1.1239  0.2789  1.0121  0.2226  10.189  1.3686 9.7854  1.1375 0.4040012      1.779623  
1 1 1 11  -31 14 o 6.7410  1.0799 0.5027  0.1423  0.6833  0.2212  0.3752  0.1859  7.7823  1.4749 5.6998  1.5779 2.082495       2.159839  
1 1 1 11  -31 16 o 7.5851  0.9487 0.6118  0.1516  0.0897  0.1976  1.3596  0.2364  3.8350  1.5850 11.335  1.0430 -7.500287      1.897375  
1 1 1 11  -31 17 o 7.2251  1.4281 0.5918  0.1990  0.5918  0.1990  ?       ?       7.2251  1.4281 ?       ?      ?              ?         
1 1 1 11  -30 0  o 16.268  1.2370 0.0000  0.0000  ?       ?       2.7778  0.4024  ?       ?      16.268  1.2370 ?              ?         
1 1 1 11  -30 1  o 4.0080  1.9247 -0.5048 0.4467  -0.5048 0.4467  ?       ?       4.0080  1.9247 ?       ?      ?              ?         
1 1 1 11  -30 2  o 13.996  1.1573 0.0000  0.0000  ?       ?       2.0365  0.3239  ?       ?      13.996  1.1573 ?              ?         
1 1 1 11  -30 3  f 3.1389  1.0536 -0.2306 0.1669  -0.3200 0.2968  -0.1892 0.2019  3.3778  1.6085 2.9000  1.3612 0.4778364      2.107122  
1 1 1 11  -30 4  o 7.6638  1.3669 0.4381  0.1825  1.2344  0.4282  0.2612  0.2018  10.316  2.1462 5.0111  1.6935 5.305347       2.733875  
1 1 1 11  -30 5  o 5.8250  1.1595 0.4160  0.1862  -0.4022 0.3896  0.6583  0.2120  3.8578  1.8392 7.7923  1.4124 -3.934541      2.318958  
1 1 1 11  -30 6  o 12.607  0.8941 1.6762  0.2211  1.3012  0.3100  2.0645  0.3154  11.099  1.3963 14.116  1.1172 -3.017315      1.788246  
1 1 1 11  -30 7  o 17.570  1.0770 3.1944  0.3785  3.1944  0.3785  ?       ?       17.570  1.0770 ?       ?      ?              ?         
1 1 1 11  -30 8  f 7.0632  1.3622 0.0000  0.0000  ?       ?       0.5428  0.1856  ?       ?      7.0632  1.3622 ?              ?         
1 1 1 11  -30 10 o 7.6368  1.0710 0.6854  0.1599  0.3364  0.2342  0.9897  0.2187  5.5289  1.8246 9.7447  1.1221 -4.215745      2.142065  
1 1 1 11  -30 11 o 15.549  0.7635 2.4433  0.2333  2.1603  0.2979  2.8920  0.3751  14.443  1.0312 16.655  1.1261 -2.212636      1.526947  
1 1 1 11  -30 12 o 5.7467  1.5583 0.0000  0.0000  ?       ?       0.3705  0.1836  ?       ?      5.7467  1.5583 ?              ?         
1 1 1 11  -30 13 o 16.409  1.0034 2.7925  0.3293  2.7925  0.3293  ?       ?       16.409  1.0034 ?       ?      ?              ?         
1 1 1 11  -30 14 o 6.7404  1.4600 0.0000  0.0000  ?       ?       0.5071  0.1913  ?       ?      6.7404  1.4600 ?              ?         
1 1 1 11  -30 15 o 4.4520  1.0312 0.1442  0.1379  -0.1865 0.2081  0.4033  0.1842  2.9336  1.3778 5.9703  1.5346 -3.036657      2.062368  
1 1 1 11  -30 16 o 2.7362  1.2792 0.0000  0.0000  ?       ?       -0.1362 0.1731  ?       ?      2.7362  1.2792 ?              ?         
1 1 1 11  -30 17 o 5.6902  0.9578 0.3309  0.1357  -0.0049 0.1906  0.6762  0.1933  3.3985  1.4844 7.9819  1.2109 -4.583340      1.915631  
1 1 1 11  -30 18 o 5.0366  1.6613 0.2907  0.1942  0.2907  0.1942  ?       ?       5.0366  1.6613 ?       ?      ?              ?         
1 1 1 11  -30 19 o 5.5005  1.3869 0.0000  0.0000  ?       ?       0.3448  0.1526  ?       ?      5.5005  1.3869 ?              ?         
1 1 1 11  -29 0  o 18.221  1.1346 3.5847  0.4033  2.6882  0.5608  4.5454  0.5806  15.695  1.7866 20.747  1.3992 -5.052155      2.269257  
1 1 1 11  -29 1  o 12.515  1.1227 1.4860  0.2295  2.0266  0.5292  1.3607  0.2547  13.554  1.9521 11.475  1.1097 2.078946       2.245453  
1 1 1 11  -29 2  o 2.7914  1.3848 -0.6457 0.2925  -0.6457 0.2925  ?       ?       2.7914  1.3848 ?       ?      ?              ?         
1 1 1 11  -29 4  o 4.1975  1.1540 -0.1465 0.1596  0.3998  0.2816  -0.4049 0.1937  6.0591  2.0005 2.3359  1.1510 3.723260       2.308019  
1 1 1 11  -29 5  o 12.730  1.0840 0.0000  0.0000  ?       ?       1.6697  0.2760  ?       ?      12.730  1.0840 ?              ?         
1 1 1 11  -29 6  o 6.3415  1.8396 0.4497  0.2469  0.4497  0.2469  ?       ?       6.3415  1.8396 ?       ?      ?              ?         
1 1 1 11  -29 7  o 8.6997  0.9217 0.7847  0.1593  0.8472  0.2428  0.7376  0.2110  8.9866  1.3512 8.4128  1.2540 0.5737867      1.843391  
1 1 1 11  -29 8  o 8.6036  0.9652 0.8169  0.1557  0.6128  0.2314  0.9860  0.2106  7.4368  1.6014 9.7704  1.0778 -2.333538      1.930304  
1 1 1 11  -29 9  o 2.8837  0.9664 -0.2193 0.1475  -0.2672 0.2307  -0.1863 0.1918  2.9581  1.4115 2.8092  1.3203 0.1489747      1.932746  
1 1 1 11  -29 10 o 7.9829  1.5203 0.6970  0.2340  0.6970  0.2340  ?       ?       7.9829  1.5203 ?       ?      ?              ?         
1 1 1 11  -29 11 o 5.5769  1.0575 0.2630  0.1409  0.6463  0.2246  0.0139  0.1810  7.6939  1.5134 3.4599  1.4774 4.233994       2.114954  
1 1 1 11  -29 12 o 5.9941  1.1401 0.3807  0.1380  0.5088  0.2230  0.3013  0.1756  6.7383  1.6629 5.2499  1.5602 1.488388       2.280198  
1 1 1 11  -29 13 o 6.2759  1.3855 0.0000  0.0000  ?       ?       0.4331  0.1693  ?       ?      6.2759  1.3855 ?              ?         
1 1 1 11  -29 14 o 6.7785  2.2688 0.5401  0.3622  0.5401  0.3622  ?       ?       6.7785  2.2688 ?       ?      ?              ?         
1 1 1 11  -29 15 o 10.635  1.9761 1.3118  0.4046  1.3118  0.4046  ?       ?       10.635  1.9761 ?       ?      ?              ?         
1 1 1 11  -29 16 o 7.6312  1.1332 0.8458  0.1965  -0.0264 0.3598  1.2165  0.2346  4.4695  1.9888 10.793  1.0867 -6.323292      2.266384  
1 1 1 11  -29 17 o 5.5725  1.8759 -0.1335 0.3509  -0.1777 0.3722  0.2198  1.0520  4.1411  1.9126 7.0040  3.2276 -2.862930      3.751716  
1 1 1 11  -29 18 o 6.5947  1.7736 0.4721  0.2038  0.4816  0.2076  0.2220  1.0682  6.4444  1.6127 6.7449  3.1595 -0.3004537     3.547262  
1 1 1 11  -29 19 o 8.3810  1.7014 0.9805  0.2072  1.0096  0.2111  0.2150  1.0827  9.8167  1.0753 6.9453  3.2285 2.871418       3.402893  
1 1 1 11  -29 20 o 4.7777  1.6335 0.0335  0.1753  0.0345  0.1781  0.0029  0.9827  3.4316  1.4655 6.1238  2.9199 -2.692205      3.266972  
1 1 1 11  -28 1  o 10.162  1.4108 1.3844  0.2323  0.6607  0.4816  1.6038  0.2652  7.7777  2.6162 12.547  1.0568 -4.769012      2.821568  
1 1 1 11  -28 2  o 17.825  1.1722 0.0000  0.0000  ?       ?       3.2491  0.4179  ?       ?      17.825  1.1722 ?              ?         
1 1 1 11  -28 3  o 4.2409  1.1585 0.0630  0.1653  -0.3049 0.2741  0.2735  0.2073  3.2882  1.5563 5.1936  1.7165 -1.905331      2.316979  
1 1 1 11  -28 4  o 13.664  1.0981 0.0000  0.0000  ?       ?       1.9037  0.3001  ?       ?      13.664  1.0981 ?              ?         
1 1 1 11  -28 5  o 15.578  1.1063 2.4753  0.3447  2.4753  0.3447  ?       ?       15.578  1.1063 ?       ?      ?              ?         
1 1 1 11  -28 6  o 11.762  0.8276 1.4225  0.1927  1.1867  0.2714  1.6621  0.2736  10.753  1.2620 12.771  1.0710 -2.018664      1.655209  
1 1 1 11  -28 7  o 4.2866  1.2654 0.0455  0.1610  0.1501  0.3171  0.0091  0.1869  5.0464  2.0358 3.5268  1.5034 1.519588       2.530724  
1 1 1 11  -28 8  o 12.063  2.0137 0.7267  0.3189  0.4713  0.3321  3.7572  1.1440  6.6347  2.1725 17.492  3.3912 -10.85700      4.027417  
1 1 1 11  -28 9  o 5.1116  1.6732 -0.1220 0.3306  0.0717  0.3495  -1.7717 1.0198  4.8945  2.0699 5.3286  2.6294 -0.4341559     3.346355  
1 1 1 11  -28 10 o 5.4975  1.8782 -0.2353 0.2016  -0.2682 0.2056  0.5822  1.0246  2.7440  1.3148 8.2510  3.5188 -5.507012      3.756409  
1 1 1 11  -28 11 o 9.6401  0.8360 0.9702  0.1591  0.8003  0.2256  1.1382  0.2244  8.7630  1.2873 10.517  1.0670 -1.754206      1.672015  
1 1 1 11  -28 13 o 14.678  0.7007 2.2171  0.2056  2.2630  0.2891  2.1700  0.2925  14.838  0.9742 14.517  1.0074 0.3217239      1.401391  
1 1 1 11  -28 16 o 15.612  1.0163 2.5218  0.3173  2.5218  0.3173  ?       ?       15.612  1.0163 ?       ?      ?              ?         
1 1 1 11  -28 17 o 3.8580  1.0777 0.0708  0.1249  0.2085  0.2000  -0.0173 0.1599  4.6190  1.6755 3.0969  1.3561 1.522083       2.155492  
1 1 1 11  -28 18 f 8.5785  1.1678 0.7738  0.2004  0.7738  0.2004  ?       ?       8.5785  1.1678 ?       ?      ?              ?         
1 1 1 11  -28 19 o 6.5122  1.4145 0.4726  0.1791  0.4726  0.1791  ?       ?       6.5122  1.4145 ?       ?      ?              ?         
1 1 1 11  -28 20 o 8.1626  0.9842 0.7474  0.1506  0.4501  0.2073  1.0803  0.2193  6.2087  1.6432 10.116  1.0838 -3.907725      1.968441  
1 1 1 11  -28 21 o 2.9176  0.9454 -0.0971 0.1266  -0.1670 0.1910  -0.0422 0.1692  2.8040  1.3178 3.0313  1.3559 -0.2272213     1.890737  
1 1 1 11  -28 22 o 2.8386  0.9373 -0.1891 0.1413  -0.5580 0.2504  -0.0167 0.1712  2.5277  1.2577 3.1494  1.3900 -0.6216407     1.874547  
1 1 1 11  -27 0  o 5.6685  1.3152 0.3313  0.1784  0.1821  0.2837  0.4290  0.2295  5.0286  1.9585 6.3083  1.7558 -1.279645      2.630316  
1 1 1 11  -27 1  o 4.7795  1.8061 0.0000  0.0000  ?       ?       0.1820  0.2362  ?       ?      4.7795  1.8061 ?              ?         
1 1 1 11  -27 2  o 8.4185  1.2054 0.4741  0.1875  1.5256  0.4093  0.1947  0.2110  12.115  1.6891 4.7217  1.7202 7.393676       2.410825  
1 1 1 11  -27 3  o 6.6146  2.0146 0.2359  0.3447  0.3154  0.3610  -0.5809 1.1577  6.0130  2.2413 7.2163  3.3484 -1.203343      4.029283  
1 1 1 11  -27 4  o 36.067  1.6470 13.316  0.9919  12.793  1.1206  15.208  2.1315  35.167  1.5932 36.966  2.8831 -1.799740      3.293987  
1 1 1 11  -27 5  o 12.892  1.1540 0.0000  0.0000  ?       ?       1.6925  0.2976  ?       ?      12.892  1.1540 ?              ?         
1 1 1 11  -27 6  o 10.133  0.8931 1.0337  0.1766  1.1235  0.2875  0.9793  0.2238  10.460  1.3740 9.8058  1.1411 0.6546574      1.786103  
1 1 1 11  -27 7  o 14.617  0.7693 2.1150  0.2218  1.8004  0.2868  2.5825  0.3497  13.304  1.0780 15.929  1.0977 -2.624654      1.538511  
1 1 1 11  -27 8  o 17.588  1.0183 3.1429  0.3582  3.1429  0.3582  ?       ?       17.588  1.0183 ?       ?      ?              ?         
1 1 1 11  -27 10 o 4.8058  0.9992 0.0622  0.1295  0.5450  0.2231  -0.1830 0.1590  7.1027  1.6080 2.5089  1.1865 4.593813       1.998384  
1 1 1 11  -27 12 o 26.545  1.2179 7.2521  0.6367  6.4745  0.8181  8.4470  1.0141  24.841  1.6466 28.250  1.7949 -3.408541      2.435813  
1 1 1 11  -27 13 o 10.514  0.9348 1.2049  0.1782  0.7334  0.2517  1.6789  0.2524  8.2118  1.5894 12.817  0.9845 -4.604839      1.869595  
1 1 1 11  -27 14 o 4.9956  1.1069 0.1921  0.1215  0.4656  0.2269  0.0824  0.1438  6.4637  1.7235 3.5274  1.3893 2.936315       2.213742  
1 1 1 11  -27 15 o 19.064  1.0406 3.7501  0.3968  3.7501  0.3968  ?       ?       19.064  1.0406 ?       ?      ?              ?         
1 1 1 11  -27 16 o 2.9088  1.2888 0.0000  0.0000  ?       ?       -0.0396 0.1491  ?       ?      2.9088  1.2888 ?              ?         
1 1 1 11  -27 17 f 8.1239  1.0047 0.0000  0.0000  ?       ?       0.6808  0.1632  ?       ?      8.1239  1.0047 ?              ?         
1 1 1 11  -27 18 o 9.1350  1.7995 1.0449  0.2049  1.0551  0.2097  0.8294  0.9625  10.091  1.0389 8.1789  3.4457 1.912149       3.598950  
1 1 1 11  -27 19 o 4.4127  1.0536 0.2043  0.1114  0.1499  0.1771  0.2400  0.1433  4.1365  1.5636 4.6888  1.4125 -0.5522766     2.107166  
1 1 1 11  -27 20 o 6.3758  1.3239 0.0000  0.0000  ?       ?       0.4474  0.1632  ?       ?      6.3758  1.3239 ?              ?         
1 1 1 11  -27 21 f 8.0223  1.1816 0.0000  0.0000  ?       ?       0.6855  0.1896  ?       ?      8.0223  1.1816 ?              ?         
1 1 1 11  -27 23 o 4.1944  0.9123 0.0274  0.1297  -0.4369 0.1890  0.4403  0.1783  2.1959  1.0926 6.1929  1.4612 -3.996995      1.824513  
1 1 1 11  -26 0  o 8.0889  2.0605 0.5623  0.2890  0.5572  0.3025  0.6149  0.9778  7.2093  2.0185 8.9684  3.5927 -1.759149      4.120967  
1 1 1 11  -26 1  o 29.398  1.3948 8.8077  0.8201  8.8077  0.8201  ?       ?       29.398  1.3948 ?       ?      ?              ?         
1 1 1 11  -26 2  o 13.535  1.2074 1.8580  0.3268  1.8580  0.3268  ?       ?       13.535  1.2074 ?       ?      ?              ?         
1 1 1 11  -26 3  o 37.366  1.6594 14.337  1.2401  14.337  1.2401  ?       ?       37.366  1.6594 ?       ?      ?              ?         
1 1 1 11  -26 4  o 13.849  1.1396 1.9423  0.3157  1.9423  0.3157  ?       ?       13.849  1.1396 ?       ?      ?              ?         
1 1 1 11  -26 5  o 2.9936  1.3506 0.0000  0.0000  ?       ?       -0.0857 0.1713  ?       ?      2.9936  1.3506 ?              ?         
1 1 1 11  -26 6  o 18.190  1.0194 3.3448  0.3646  2.5712  0.4917  4.2889  0.5432  15.848  1.5515 20.533  1.3228 -4.685167      2.038822  
1 1 1 11  -26 7  f 20.920  1.0628 4.5072  0.4415  4.1194  0.6446  4.8496  0.6058  20.033  1.6089 21.808  1.3890 -1.774727      2.125540  
1 1 1 11  -26 8  o 12.481  0.9410 1.6156  0.2089  1.5256  0.3937  1.6509  0.2464  12.179  1.6164 12.784  0.9638 -0.6052799     1.881938  
1 1 1 11  -26 9  o 16.150  1.0077 2.6398  0.3255  2.6398  0.3255  ?       ?       16.150  1.0077 ?       ?      ?              ?         
1 1 1 11  -26 10 o 6.6494  1.7105 0.4760  0.2287  0.4760  0.2287  ?       ?       6.6494  1.7105 ?       ?      ?              ?         
1 1 1 11  -26 11 o 21.679  1.0755 4.7777  0.4663  4.7777  0.4663  ?       ?       21.679  1.0755 ?       ?      ?              ?         
1 1 1 11  -26 12 o 11.269  0.7074 1.2760  0.1582  1.4024  0.2424  1.1821  0.2089  11.744  1.0319 10.793  0.9678 0.9514847      1.414767  
1 1 1 11  -26 14 o 4.2047  1.5694 0.1452  0.1771  0.1452  0.1771  ?       ?       4.2047  1.5694 ?       ?      ?              ?         
1 1 1 11  -26 15 o 2.4178  1.1136 0.0000  0.0000  ?       ?       -0.0917 0.1250  ?       ?      2.4178  1.1136 ?              ?         
1 1 1 11  -26 17 o 2.8102  1.2475 0.0000  0.0000  ?       ?       -0.0399 0.1406  ?       ?      2.8102  1.2475 ?              ?         
1 1 1 11  -26 18 o 13.391  1.8396 1.0925  0.2022  1.0040  0.2054  3.8895  1.1545  9.8736  1.0399 16.909  3.5292 -7.035274      3.679238  
1 1 1 11  -26 21 o 8.1541  0.9751 0.0000  0.0000  ?       ?       0.6889  0.1590  ?       ?      8.1541  0.9751 ?              ?         
1 1 1 11  -26 22 o 3.3172  1.3993 0.0000  0.0000  ?       ?       0.0353  0.1590  ?       ?      3.3172  1.3993 ?              ?         
1 1 1 11  -26 23 o 2.7468  1.2856 -0.1436 0.1756  -0.1436 0.1756  ?       ?       2.7468  1.2856 ?       ?      ?              ?         
1 1 1 11  -25 0  o 25.743  1.2678 6.7118  0.6527  6.7118  0.6527  ?       ?       25.743  1.2678 ?       ?      ?              ?         
1 1 1 11  -25 1  o 26.010  1.2837 6.8543  0.6678  6.8543  0.6678  ?       ?       26.010  1.2837 ?       ?      ?              ?         
1 1 1 11  -25 2  o 13.869  1.1422 1.8752  0.2691  2.1364  0.5691  1.7999  0.3054  14.392  1.9771 13.346  1.1443 1.046174       2.284382  
1 1 1 11  -25 3  o 16.498  1.1958 2.8580  0.3699  1.7144  0.5127  4.0993  0.5342  12.891  1.9887 20.105  1.3285 -7.214087      2.391556  
1 1 1 11  -25 4  o 18.807  1.0982 3.5711  0.4131  3.5711  0.4131  ?       ?       18.807  1.0982 ?       ?      ?              ?         
1 1 1 11  -25 5  f 6.6128  1.8625 0.4622  0.2568  0.4622  0.2568  ?       ?       6.6128  1.8625 ?       ?      ?              ?         
1 1 1 11  -25 6  o 10.727  0.8635 1.1951  0.1801  0.9843  0.2724  1.3589  0.2401  9.8464  1.3830 11.608  1.0343 -1.761575      1.726992  
1 1 1 11  -25 7  o 17.532  1.0342 3.0996  0.3626  3.0996  0.3626  ?       ?       17.532  1.0342 ?       ?      ?              ?         
1 1 1 11  -25 8  o 25.083  1.1721 6.3640  0.5880  6.3640  0.5880  ?       ?       25.083  1.1721 ?       ?      ?              ?         
1 1 1 11  -25 9  o 16.394  0.9879 2.7121  0.3239  2.7121  0.3239  ?       ?       16.394  0.9879 ?       ?      ?              ?         
1 1 1 11  -25 10 o 8.3517  1.3788 0.7104  0.2303  0.7104  0.2303  ?       ?       8.3517  1.3788 ?       ?      ?              ?         
1 1 1 11  -25 11 o 12.379  0.7145 1.5350  0.1747  1.2297  0.2363  1.9032  0.2596  11.025  1.0718 13.733  0.9451 -2.708290      1.428928  
1 1 1 11  -25 12 o 7.7175  0.8274 0.5953  0.1250  0.6524  0.2021  0.5600  0.1590  8.0020  1.2626 7.4329  1.0696 0.5690775      1.654777  
1 1 1 11  -25 13 o 13.354  0.6663 1.7703  0.1761  1.5741  0.2296  2.0508  0.2744  12.476  0.9200 14.232  0.9641 -1.756224      1.332631  
1 1 1 11  -25 14 f 7.6232  0.9384 0.0000  0.0000  ?       ?       0.5890  0.1431  ?       ?      7.6232  0.9384 ?              ?         
1 1 1 11  -25 15 o 6.8597  1.0078 0.0000  0.0000  ?       ?       0.4783  0.1383  ?       ?      6.8597  1.0078 ?              ?         
1 1 1 11  -25 16 o 2.1464  1.0246 0.0000  0.0000  ?       ?       -0.1569 0.1220  ?       ?      2.1464  1.0246 ?              ?         
1 1 1 11  -25 18 o 10.252  0.9099 0.7390  0.1415  1.7927  0.3933  0.5823  0.1517  12.979  1.5152 7.5250  1.0078 5.453911       1.819746  
1 1 1 11  -25 19 o 4.3359  1.9384 -0.0772 0.3454  -0.0772 0.3454  ?       ?       4.3359  1.9384 ?       ?      ?              ?         
1 1 1 11  -25 20 o 7.2683  1.8591 0.6558  0.3373  0.7691  0.3643  -0.0241 0.8923  8.0087  2.2057 6.5279  2.9933 1.480811       3.718215  
1 1 1 11  -25 21 o 6.9396  3.0752 0.0000  0.0000  ?       ?       0.3073  0.8495  ?       ?      6.9396  3.0752 ?              ?         
1 1 1 11  -25 23 o 2.9783  0.9376 -0.1717 0.1267  -0.4093 0.1736  0.0990  0.1853  2.1068  1.0482 3.8497  1.5548 -1.742908      1.875150  
1 1 1 11  -25 24 o 12.934  1.2348 0.0000  0.0000  ?       ?       1.7832  0.3194  ?       ?      12.934  1.2348 ?              ?         
1 1 1 11  -25 25 o 2.2735  1.1367 -0.5768 0.2219  -0.5768 0.2219  ?       ?       2.2735  1.1367 ?       ?      ?              ?         
1 1 1 11  -24 0  o 36.678  1.6350 13.690  1.1993  13.690  1.1993  ?       ?       36.678  1.6350 ?       ?      ?              ?         
1 1 1 11  -24 1  o 22.396  1.1968 5.0630  0.5361  5.0630  0.5361  ?       ?       22.396  1.1968 ?       ?      ?              ?         
1 1 1 11  -24 2  o 23.975  1.2380 5.8054  0.5936  5.8054  0.5936  ?       ?       23.975  1.2380 ?       ?      ?              ?         
1 1 1 11  -24 3  o 32.306  1.4656 10.583  0.9470  10.583  0.9470  ?       ?       32.306  1.4656 ?       ?      ?              ?         
1 1 1 11  -24 4  o 19.360  1.1060 3.7781  0.4282  3.7781  0.4282  ?       ?       19.360  1.1060 ?       ?      ?              ?         
1 1 1 11  -24 5  o 30.299  1.0389 9.3174  0.6265  9.3810  0.8467  9.2404  0.9312  30.435  1.3910 30.163  1.5436 0.2726479      2.077875  
1 1 1 11  -24 6  o 18.670  1.0847 3.5128  0.4050  3.5128  0.4050  ?       ?       18.670  1.0847 ?       ?      ?              ?         
1 1 1 11  -24 7  o 11.306  0.7672 1.2644  0.1714  1.4453  0.2688  1.1404  0.2226  11.972  1.1228 10.640  1.0459 1.331605       1.534446  
1 1 1 11  -24 8  o 4.7542  1.5465 0.0000  0.0000  ?       ?       0.2226  0.1683  ?       ?      4.7542  1.5465 ?              ?         
1 1 1 11  -24 9  o 22.261  1.0752 4.9997  0.4787  4.9997  0.4787  ?       ?       22.261  1.0752 ?       ?      ?              ?         
1 1 1 11  -24 10 o 26.604  0.9128 6.9544  0.4698  6.3723  0.5842  8.0208  0.7906  25.108  1.1633 28.099  1.4069 -2.991503      1.825521  
1 1 1 11  -24 11 o 27.570  0.9471 7.6767  0.5149  7.5070  0.6710  7.9197  0.8032  27.232  1.2320 27.909  1.4390 -0.6767960     1.894298  
1 1 1 11  -24 12 o 15.588  0.8619 2.1715  0.2393  3.1432  0.4917  1.8697  0.2740  17.568  1.3993 13.609  1.0067 3.958900       1.723805  
1 1 1 11  -24 13 o 10.411  1.9148 1.2721  0.3173  1.3328  0.3392  0.8455  0.8988  11.420  1.4849 9.4020  3.5300 2.018305       3.829628  
1 1 1 11  -24 14 o 11.663  1.5886 2.1806  0.4289  3.0561  0.4879  -0.7952 0.8996  17.281  1.4118 6.0448  2.8464 11.23651       3.177277  
1 1 1 11  -24 15 o 5.8395  2.7997 0.0000  0.0000  ?       ?       -1.0464 0.9359  ?       ?      5.8395  2.7997 ?              ?         
1 1 1 11  -24 16 o 2.0355  0.9917 0.0000  0.0000  ?       ?       -0.2311 0.1301  ?       ?      2.0355  0.9917 ?              ?         
1 1 1 11  -24 17 o 12.297  0.8610 1.5304  0.2117  1.5304  0.2117  ?       ?       12.297  0.8610 ?       ?      ?              ?         
1 1 1 11  -24 18 o 5.9224  0.8491 0.3818  0.1098  0.0611  0.1545  0.7096  0.1562  3.4986  1.4171 8.3462  0.9358 -4.847635      1.698144  
1 1 1 11  -24 19 o 3.2793  1.2858 0.0000  0.0000  ?       ?       0.0719  0.1227  ?       ?      3.2793  1.2858 ?              ?         
1 1 1 11  -24 20 o 11.077  0.8686 0.0000  0.0000  ?       ?       1.2522  0.1924  ?       ?      11.077  0.8686 ?              ?         
1 1 1 11  -24 22 o 5.3457  0.9994 0.3090  0.1150  0.4627  0.1666  0.1692  0.1589  6.5064  1.3260 4.1851  1.4958 2.321259       1.998887  
1 1 1 11  -24 23 o 5.9574  1.0007 0.3317  0.1512  0.7727  0.2240  -0.0375 0.2050  8.5144  1.3157 3.4003  1.5082 5.114138       2.001437  
1 1 1 11  -24 24 o 10.007  0.9657 1.0676  0.1914  0.9359  0.2508  1.2513  0.2963  9.2904  1.3499 10.723  1.3814 -1.432627      1.931460  
1 1 1 11  -24 26 o 8.1792  1.5572 0.7718  0.2456  0.7718  0.2456  ?       ?       8.1792  1.5572 ?       ?      ?              ?         
1 1 1 11  -23 0  o 47.547  1.4815 22.983  1.4052  24.560  2.0812  21.663  1.9049  49.026  2.1225 46.068  2.0675 2.957558       2.963025  
1 1 1 11  -23 1  o 51.399  1.5913 27.064  1.6355  27.173  2.2944  26.952  2.3321  51.516  2.2268 51.281  2.2739 0.2355995      3.182650  
1 1 1 11  -23 2  o 32.370  1.0750 10.603  0.6954  10.903  0.9734  10.290  0.9937  32.847  1.4818 31.893  1.5578 0.9545536      2.149966  
1 1 1 11  -23 3  o 14.164  1.1633 2.0193  0.3296  2.0193  0.3296  ?       ?       14.164  1.1633 ?       ?      ?              ?         
1 1 1 11  -23 4  o 3.2312  1.5306 -0.3191 0.2656  -0.3191 0.2656  ?       ?       3.2312  1.5306 ?       ?      ?              ?         
1 1 1 11  -23 5  o 27.945  0.9549 7.8547  0.5298  7.6888  0.7045  8.0706  0.8038  27.620  1.2754 28.271  1.4216 -0.6506748     1.909806  
1 1 1 11  -23 6  o 25.923  1.2495 6.7721  0.6478  6.7721  0.6478  ?       ?       25.923  1.2495 ?       ?      ?              ?         
1 1 1 11  -23 7  o 15.670  0.8650 2.5240  0.2654  2.0210  0.3862  2.9745  0.3654  14.145  1.3651 17.194  1.0627 -3.049020      1.730005  
1 1 1 11  -23 8  o 17.451  1.5192 1.3736  0.3240  0.9883  0.3358  6.5809  1.2344  9.6992  1.7985 25.202  2.4490 -15.50275      3.038417  
1 1 1 11  -23 9  o 23.183  1.4721 5.8582  0.5087  6.0484  0.5631  5.0142  1.1860  24.489  1.1497 21.878  2.7105 2.611177       2.944213  
1 1 1 11  -23 10 o 12.523  0.7024 1.5697  0.1748  1.6536  0.2652  1.5053  0.2324  12.814  1.0350 12.233  0.9499 0.5814915      1.404807  
1 1 1 11  -23 11 o 9.9516  0.9348 0.0000  0.0000  ?       ?       0.9964  0.1861  ?       ?      9.9516  0.9348 ?              ?         
1 1 1 11  -23 12 o 29.741  0.9828 8.9555  0.5833  9.8346  0.8482  8.1667  0.8034  31.130  1.3623 28.351  1.4169 2.779263       1.965609  
1 1 1 11  -23 13 o 17.974  0.9724 3.2550  0.3496  3.2550  0.3496  ?       ?       17.974  0.9724 ?       ?      ?              ?         
1 1 1 11  -23 14 o 10.187  0.7585 0.9910  0.1432  0.5619  0.1822  1.6849  0.2317  7.4429  1.2241 12.931  0.8959 -5.487927      1.516913  
1 1 1 11  -23 16 o 11.999  0.8889 1.4541  0.2133  1.4541  0.2133  ?       ?       11.999  0.8889 ?       ?      ?              ?         
1 1 1 11  -23 17 o 15.796  0.7579 2.5413  0.2392  2.4688  0.3430  2.6100  0.3336  15.569  1.1017 16.023  1.0410 -0.4546318     1.515744  
1 1 1 11  -23 18 o 17.727  0.8204 3.1520  0.2879  2.8028  0.3760  3.6475  0.4478  16.570  1.1345 18.885  1.1855 -2.314981      1.640890  
1 1 1 11  -23 19 o 16.190  0.7678 2.6381  0.2464  2.3381  0.3236  3.0521  0.3802  15.118  1.0702 17.262  1.1012 -2.143488      1.535573  
1 1 1 11  -23 20 o 4.3611  1.3822 0.1987  0.1350  0.1987  0.1350  ?       ?       4.3611  1.3822 ?       ?      ?              ?         
1 1 1 11  -23 21 o 9.7181  0.8870 0.0000  0.0000  ?       ?       0.9646  0.1724  ?       ?      9.7181  0.8870 ?              ?         
1 1 1 11  -23 22 o 3.7613  1.4533 0.0000  0.0000  ?       ?       0.1091  0.1555  ?       ?      3.7613  1.4533 ?              ?         
1 1 1 11  -23 23 o 4.5149  1.5984 0.0000  0.0000  ?       ?       0.2040  0.1810  ?       ?      4.5149  1.5984 ?              ?         
1 1 1 11  -23 24 o 8.0627  1.5990 0.0000  0.0000  ?       ?       0.7321  0.2487  ?       ?      8.0627  1.5990 ?              ?         
1 1 1 11  -23 25 o 3.4185  1.5268 -0.0406 0.2138  -0.0406 0.2138  ?       ?       3.4185  1.5268 ?       ?      ?              ?         
1 1 1 11  -23 26 o 5.4237  1.2462 0.1808  0.1918  -0.1779 0.2469  0.7272  0.3047  3.2259  1.5125 7.6215  1.9809 -4.395611      2.492344  
1 1 1 11  -22 0  f 33.831  1.0993 11.497  0.7421  12.419  1.0952  10.715  1.0089  35.078  1.5612 32.585  1.5482 2.493263       2.198648  
1 1 1 11  -22 1  o 33.470  1.5097 11.298  1.0106  11.298  1.0106  ?       ?       33.470  1.5097 ?       ?      ?              ?         
1 1 1 11  -22 2  o 16.819  0.7988 2.8340  0.2683  2.6991  0.3671  2.9888  0.3931  16.391  1.1197 17.247  1.1395 -0.8557987     1.597584  
1 1 1 11  -22 3  o 20.754  1.7909 4.5276  0.5712  4.5995  0.6344  4.2195  1.3134  21.359  1.4850 20.149  3.2594 1.210775       3.581764  
1 1 1 11  -22 4  o 24.014  1.8024 6.4518  0.7854  8.1889  1.0246  3.9766  1.2231  28.443  1.8012 19.585  3.1226 8.858082       3.604825  
1 1 1 11  -22 5  o 27.153  1.2666 7.4191  0.6878  7.4191  0.6878  ?       ?       27.153  1.2666 ?       ?      ?              ?         
1 1 1 11  -22 6  f 33.276  1.0739 11.185  0.7142  11.434  0.9980  10.924  1.0224  33.663  1.4824 32.889  1.5543 0.7739220      2.147882  
1 1 1 11  -22 7  o 22.173  0.8382 4.6913  0.3592  4.0191  0.4436  5.9718  0.6122  19.994  1.1093 24.353  1.2569 -4.359293      1.676462  
1 1 1 11  -22 8  o 5.4434  1.4977 0.0000  0.0000  ?       ?       0.3088  0.1681  ?       ?      5.4434  1.4977 ?              ?         
1 1 1 11  -22 9  o 3.9286  0.9730 0.0441  0.1302  -0.4422 0.2262  0.2853  0.1593  2.6177  1.2819 5.2394  1.4641 -2.621675      1.945926  
1 1 1 11  -22 10 f 17.754  0.7230 3.0837  0.2532  3.8442  0.3964  2.5597  0.3290  19.554  1.0136 15.955  1.0311 3.599292       1.445907  
1 1 1 11  -22 11 o 20.030  0.9991 4.0368  0.4002  4.0368  0.4002  ?       ?       20.030  0.9991 ?       ?      ?              ?         
1 1 1 11  -22 12 o 12.249  0.8126 1.5135  0.1878  1.5135  0.3247  1.5135  0.2302  12.232  1.3271 12.267  0.9382 -0.3525066E-01 1.625218  
1 1 1 11  -22 13 o 26.950  1.1809 7.1906  0.6208  8.3744  1.0222  6.4987  0.7815  28.619  1.7859 25.281  1.5455 3.338398       2.361768  
1 1 1 11  -22 14 o 18.876  1.2558 3.6079  0.4741  3.6079  0.4741  ?       ?       18.876  1.2558 ?       ?      ?              ?         
1 1 1 11  -22 15 o 15.572  0.9281 0.0000  0.0000  ?       ?       2.4429  0.2891  ?       ?      15.572  0.9281 ?              ?         
1 1 1 11  -22 16 o 11.048  0.8693 1.2297  0.1921  1.2297  0.1921  ?       ?       11.048  0.8693 ?       ?      ?              ?         
1 1 1 11  -22 17 o 20.323  0.9704 4.1772  0.3944  4.1772  0.3944  ?       ?       20.323  0.9704 ?       ?      ?              ?         
1 1 1 11  -22 18 o 7.6747  0.6419 0.5941  0.0967  0.6075  0.1527  0.5851  0.1250  7.7383  0.9867 7.6112  0.8213 0.1270537      1.283804  
1 1 1 11  -22 19 o 4.3177  1.3816 0.1892  0.1347  0.1892  0.1347  ?       ?       4.3177  1.3816 ?       ?      ?              ?         
1 1 1 11  -22 20 o 2.7331  1.2124 -0.0413 0.1325  -0.0413 0.1325  ?       ?       2.7331  1.2124 ?       ?      ?              ?         
1 1 1 11  -22 21 o 5.7608  0.8979 0.3621  0.1007  0.3097  0.1471  0.4083  0.1381  5.3326  1.3720 6.1891  1.1588 -0.8564825     1.795870  
1 1 1 11  -22 22 o 6.5215  1.2667 0.4568  0.1593  0.4568  0.1593  ?       ?       6.5215  1.2667 ?       ?      ?              ?         
1 1 1 11  -22 23 o 6.4030  1.5716 0.0000  0.0000  ?       ?       0.4600  0.2000  ?       ?      6.4030  1.5716 ?              ?         
1 1 1 11  -22 24 o 3.2200  1.0185 -0.1200 0.1477  0.0634  0.1928  -0.3804 0.2298  3.7531  1.5594 2.6869  1.3106 1.066199       2.036986  
1 1 1 11  -22 25 f 10.410  1.3967 0.0000  0.0000  ?       ?       1.1670  0.2908  ?       ?      10.410  1.3967 ?              ?         
1 1 1 11  -22 26 o 10.155  1.7910 0.5446  0.2971  0.1952  0.3159  3.2239  0.8746  4.9735  2.0217 15.336  2.9569 -10.36230      3.581933  
1 1 1 11  -22 27 o 6.2269  1.1850 0.1594  0.2277  -0.5512 0.3018  1.0978  0.3468  2.9149  1.4364 9.5390  1.8851 -6.624110      2.370001  
1 1 1 11  -21 0  o 35.102  1.6976 12.593  1.1848  13.514  1.6329  11.569  1.7217  36.502  2.2368 33.702  2.5543 2.799736       3.395195  
1 1 1 11  -21 1  o 35.881  1.5502 13.275  1.0706  17.740  1.5364  9.0602  1.4926  41.922  1.8324 29.840  2.5009 12.08251       3.100385  
1 1 1 11  -21 2  o 43.605  1.8836 19.202  1.6427  19.202  1.6427  ?       ?       43.605  1.8836 ?       ?      ?              ?         
1 1 1 11  -21 3  o 22.194  0.9346 4.9173  0.4072  4.7858  0.5247  5.1166  0.6459  21.832  1.2016 22.555  1.4318 -0.7230053     1.869222  
1 1 1 11  -21 4  o 43.650  1.8806 19.245  1.6418  19.245  1.6418  ?       ?       43.650  1.8806 ?       ?      ?              ?         
1 1 1 11  -21 5  o 20.313  0.8136 4.1476  0.3292  4.2048  0.4478  4.0804  0.4856  20.470  1.0939 20.157  1.2046 0.3126640      1.627151  
1 1 1 11  -21 6  o 18.569  1.0747 3.4602  0.3991  3.4602  0.3991  ?       ?       18.569  1.0747 ?       ?      ?              ?         
1 1 1 11  -21 7  o 18.507  0.8120 3.4072  0.2956  3.2688  0.3815  3.6152  0.4677  18.047  1.0570 18.966  1.2329 -0.9196644     1.624023  
1 1 1 11  -21 8  o 16.959  1.0132 2.9136  0.3346  2.1049  0.4609  3.8145  0.4865  14.443  1.5957 19.476  1.2489 -5.033803      2.026344  
1 1 1 11  -21 9  o 32.802  1.4241 10.932  0.9342  10.738  1.3199  11.126  1.3223  32.507  2.0302 33.096  1.9977 -0.5893402     2.848220  
1 1 1 11  -21 10 o 17.230  0.7180 2.9852  0.2470  3.0317  0.3404  2.9335  0.3588  17.375  0.9797 17.086  1.0500 0.2889633      1.436036  
1 1 1 11  -21 11 o 9.7225  0.9438 0.0000  0.0000  ?       ?       0.9493  0.1835  ?       ?      9.7225  0.9438 ?              ?         
1 1 1 11  -21 12 o 14.665  0.6563 2.1623  0.1922  2.2822  0.2714  2.0415  0.2724  15.075  0.9001 14.254  0.9554 0.8211985      1.312628  
1 1 1 11  -21 13 o 17.397  0.6732 3.0184  0.2312  2.8909  0.3011  3.2016  0.3611  16.960  0.8877 17.835  1.0123 -0.8746986     1.346360  
1 1 1 11  -21 14 o 22.588  1.0326 5.1385  0.4665  5.1385  0.4665  ?       ?       22.588  1.0326 ?       ?      ?              ?         
1 1 1 11  -21 15 o 17.123  0.6967 2.8498  0.2309  2.5702  0.2867  3.3658  0.3895  15.981  0.8970 18.265  1.0663 -2.283407      1.393395  
1 1 1 11  -21 16 o 21.355  0.9952 4.5972  0.4250  4.5972  0.4250  ?       ?       21.355  0.9952 ?       ?      ?              ?         
1 1 1 11  -21 17 o 18.636  0.9014 3.5006  0.3360  3.5006  0.3360  ?       ?       18.636  0.9014 ?       ?      ?              ?         
1 1 1 11  -21 20 o 17.062  0.8922 2.9487  0.3045  2.9487  0.3045  ?       ?       17.062  0.8922 ?       ?      ?              ?         
1 1 1 11  -21 21 o 6.0956  0.6906 0.2646  0.1037  1.0019  0.1731  -0.1482 0.1296  9.9267  0.8721 2.2646  1.0710 7.662046       1.381145  
1 1 1 11  -21 22 o 3.1855  1.0591 -0.2505 0.1475  -0.0156 0.2840  -0.3374 0.1727  4.1181  1.8051 2.2528  1.1083 1.865302       2.118190  
1 1 1 11  -21 23 o 7.0522  1.5699 0.6459  0.2893  0.8665  0.3155  -0.5210 0.7255  8.7574  1.8575 5.3471  2.5314 3.410216       3.139736  
1 1 1 11  -21 24 o 8.9681  3.1929 0.0000  0.0000  ?       ?       1.1214  0.7232  ?       ?      8.9681  3.1929 ?              ?         
1 1 1 11  -21 25 o 6.3077  2.0599 0.0000  0.0000  ?       ?       0.4659  0.2986  ?       ?      6.3077  2.0599 ?              ?         
1 1 1 11  -21 26 o 3.3613  1.5158 -0.0628 0.2156  -0.0628 0.2156  ?       ?       3.3613  1.5158 ?       ?      ?              ?         
1 1 1 11  -21 27 o 4.6236  2.0378 0.0000  0.0000  ?       ?       0.0594  0.3663  ?       ?      4.6236  2.0378 ?              ?         
1 1 1 11  -20 0  o 33.037  1.5670 0.0000  0.0000  ?       ?       10.969  1.0353  ?       ?      33.037  1.5670 ?              ?         
1 1 1 11  -20 1  o 47.909  2.0865 23.151  1.9992  23.151  1.9992  ?       ?       47.909  2.0865 ?       ?      ?              ?         
1 1 1 11  -20 2  o 34.172  1.1102 11.729  0.7582  11.616  1.0510  11.853  1.0949  34.002  1.5455 34.342  1.5941 -0.3401871     2.220328  
1 1 1 11  -20 3  o 26.005  1.0318 6.8340  0.5332  7.4967  0.7407  6.1211  0.7682  27.330  1.3552 24.681  1.5563 2.648947       2.063629  
1 1 1 11  -20 4  o 21.522  1.3950 4.0192  0.5416  2.2348  0.6522  7.9839  0.9722  14.875  2.1923 28.169  1.7256 -13.29373      2.789938  
1 1 1 11  -20 5  o 62.332  2.7454 31.876  2.8303  56.822  6.7189  26.495  3.1206  73.714  4.5574 50.950  3.0625 22.76411       5.490787  
1 1 1 11  -20 6  o 52.204  1.5933 27.505  1.6596  26.531  2.2561  28.654  2.4501  51.214  2.2026 53.195  2.3029 -1.981037      3.186671  
1 1 1 11  -20 7  o 12.737  1.0076 0.0000  0.0000  ?       ?       1.6265  0.2567  ?       ?      12.737  1.0076 ?              ?         
1 1 1 11  -20 9  o 18.463  1.0422 0.0000  0.0000  ?       ?       3.4202  0.3849  ?       ?      18.463  1.0422 ?              ?         
1 1 1 11  -20 10 f 29.576  0.9644 8.7120  0.5632  8.2650  0.7323  9.3593  0.8812  28.669  1.2771 30.484  1.4453 -1.815176      1.928708  
1 1 1 11  -20 11 f 28.087  1.2458 7.9365  0.6998  7.9365  0.6998  ?       ?       28.087  1.2458 ?       ?      ?              ?         
1 1 1 11  -20 12 o 17.066  0.6767 2.9263  0.2305  3.1740  0.3282  2.6853  0.3237  17.781  0.9230 16.350  0.9899 1.430614       1.353442  
1 1 1 11  -20 13 o 17.306  0.6743 2.9839  0.2304  2.8643  0.3002  3.1554  0.3595  16.892  0.8886 17.719  1.0144 -0.8273468     1.348583  
1 1 1 11  -20 14 o 6.9100  1.2737 0.4972  0.1694  0.4972  0.1694  ?       ?       6.9100  1.2737 ?       ?      ?              ?         
1 1 1 11  -20 15 o 7.4702  1.0507 0.5621  0.1570  0.5621  0.1570  ?       ?       7.4702  1.0507 ?       ?      ?              ?         
1 1 1 11  -20 16 o 13.105  0.8322 1.7266  0.2181  1.7266  0.2181  ?       ?       13.105  0.8322 ?       ?      ?              ?         
1 1 1 11  -20 17 o 26.696  0.8745 7.1074  0.4576  6.7041  0.5844  7.7466  0.7357  25.758  1.1345 27.635  1.3312 -1.876459      1.749011  
1 1 1 11  -20 18 o 6.7742  1.9597 0.4874  0.2806  0.4874  0.2806  ?       ?       6.7742  1.9597 ?       ?      ?              ?         
1 1 1 11  -20 19 o 11.783  1.8219 1.5035  0.3103  1.4966  0.3350  1.5450  0.8237  12.092  1.3852 11.473  3.3702 0.6182852      3.643721  
1 1 1 11  -20 20 o 8.8640  1.7348 0.4940  0.1308  0.4675  0.1326  1.4450  0.7935  6.7870  0.9770 10.941  3.3292 -4.154066      3.469573  
1 1 1 11  -20 21 o 9.5411  0.8459 0.9211  0.1614  0.9211  0.1614  ?       ?       9.5411  0.8459 ?       ?      ?              ?         
1 1 1 11  -20 22 o 10.130  0.6871 1.0016  0.1359  0.8072  0.1720  1.3253  0.2219  8.8818  0.9682 11.379  0.9751 -2.496840      1.374152  
1 1 1 11  -20 23 o 4.0330  1.5794 0.1193  0.1850  0.1193  0.1850  ?       ?       4.0330  1.5794 ?       ?      ?              ?         
1 1 1 11  -20 24 o 8.2866  1.2498 0.7780  0.1999  0.7680  0.2996  0.7860  0.2683  8.1827  1.8704 8.3905  1.6580 -0.2078753     2.499531  
1 1 1 11  -20 25 o 6.5268  1.1552 0.3585  0.1730  0.0424  0.2139  0.9568  0.2942  3.8113  1.6159 9.2423  1.6514 -5.430922      2.310457  
1 1 1 11  -20 26 o 6.7857  1.6908 0.5295  0.2289  0.5295  0.2289  ?       ?       6.7857  1.6908 ?       ?      ?              ?         
1 1 1 11  -19 0  o 39.667  2.4183 15.869  1.9185  15.869  1.9185  ?       ?       39.667  2.4183 ?       ?      ?              ?         
1 1 1 11  -19 1  o 27.146  1.3864 7.4418  0.7452  6.1832  1.0448  8.7456  1.0633  24.788  2.1075 29.505  1.8020 -4.716978      2.772837  
1 1 1 11  -19 2  o 19.807  0.8536 3.9285  0.3380  4.0817  0.4853  3.7841  0.4710  20.183  1.2023 19.432  1.2119 0.7501030      1.707106  
1 1 1 11  -19 3  o 12.578  0.9244 1.5801  0.2310  1.3418  0.3168  1.8508  0.3376  11.568  1.3692 13.589  1.2423 -2.021336      1.848845  
1 1 1 11  -19 4  o 23.981  0.8832 5.7088  0.4215  6.3861  0.6349  5.1753  0.5636  25.240  1.2578 22.722  1.2401 2.517607       1.766355  
1 1 1 11  -19 5  o 41.728  1.2907 17.483  1.0764  18.195  1.5601  16.836  1.4870  42.537  1.8338 40.919  1.8169 1.617332       2.581472  
1 1 1 11  -19 6  o 44.934  1.3775 20.254  1.2353  21.450  1.8200  19.232  1.6821  46.155  1.9716 43.712  1.9241 2.443501       2.754908  
1 1 1 11  -19 7  o 52.924  1.5997 28.208  1.6905  29.538  2.4787  27.051  2.3114  54.081  2.2916 51.767  2.2325 2.313824       3.199302  
1 1 1 11  -19 8  o 29.045  1.3081 8.4668  0.7599  8.4668  0.7599  ?       ?       29.045  1.3081 ?       ?      ?              ?         
1 1 1 11  -19 9  o 29.487  1.3390 8.7331  0.7897  8.7331  0.7897  ?       ?       29.487  1.3390 ?       ?      ?              ?         
1 1 1 11  -19 10 o 47.161  1.4411 22.387  1.3554  23.986  2.0121  21.059  1.8339  48.688  2.0663 45.635  2.0094 3.052834       2.882219  
1 1 1 11  -19 11 o 51.433  2.1839 26.842  2.2465  26.842  2.2465  ?       ?       51.433  2.1839 ?       ?      ?              ?         
1 1 1 11  -19 12 o 5.2356  1.6687 0.2716  0.1966  0.2716  0.1966  ?       ?       5.2356  1.6687 ?       ?      ?              ?         
1 1 1 11  -19 13 o 9.0753  0.7925 0.8418  0.1301  0.4802  0.1744  1.2948  0.1952  6.7896  1.3319 11.361  0.8592 -4.571446      1.584989  
1 1 1 11  -19 14 o 5.2236  1.0986 0.3009  0.1149  0.1215  0.2625  0.3434  0.1278  4.7062  1.8699 5.7410  1.1538 -1.034833      2.197192  
1 1 1 11  -19 15 o 17.302  1.6683 3.5137  0.4598  3.9411  0.5409  2.4002  0.8729  19.745  1.3696 14.858  3.0424 4.886728       3.336514  
1 1 1 11  -19 16 f 5.9221  2.7687 0.0000  0.0000  ?       ?       -0.6926 0.8108  ?       ?      5.9221  2.7687 ?              ?         
1 1 1 11  -19 17 o 16.739  0.8365 2.8173  0.2801  2.8173  0.2801  ?       ?       16.739  0.8365 ?       ?      ?              ?         
1 1 1 11  -19 18 o 14.465  0.6038 2.0814  0.1705  2.0011  0.2167  2.2118  0.2763  14.111  0.7677 14.818  0.9322 -0.7069559     1.207661  
1 1 1 11  -19 19 o 15.581  0.8040 2.4435  0.2506  2.4435  0.2506  ?       ?       15.581  0.8040 ?       ?      ?              ?         
1 1 1 11  -19 20 o 6.2176  0.6801 0.3855  0.0836  0.4296  0.1306  0.3547  0.1089  6.5119  1.0025 5.9233  0.9193 0.5886021      1.360188  
1 1 1 11  -19 21 o 5.7236  1.3128 0.0000  0.0000  ?       ?       0.3495  0.1472  ?       ?      5.7236  1.3128 ?              ?         
1 1 1 11  -19 22 f 10.575  0.8261 1.1418  0.1737  1.1053  0.2320  1.1884  0.2620  10.394  1.1161 10.755  1.2183 -0.3605118     1.652259  
1 1 1 11  -19 23 o 5.7071  1.1606 0.3728  0.1432  0.4508  0.1790  0.2342  0.2387  6.4276  1.4300 4.9867  1.8284 1.440933       2.321202  
1 1 1 11  -19 24 o 4.3860  1.6410 0.1675  0.1939  0.1675  0.1939  ?       ?       4.3860  1.6410 ?       ?      ?              ?         
1 1 1 11  -19 26 o 9.7271  1.0833 0.9300  0.1913  0.5118  0.2357  1.7387  0.3277  6.6578  1.7476 12.797  1.2805 -6.138752      2.166548  
1 1 1 11  -18 0  o 35.585  1.3798 12.241  0.9051  13.925  1.6838  11.557  1.0733  37.218  2.2620 33.951  1.5807 3.266975       2.759571  
1 1 1 11  -18 1  o 48.387  1.4865 22.869  1.4104  26.811  2.2851  20.443  1.7926  51.650  2.2121 45.123  1.9863 6.527023       2.973017  
1 1 1 11  -18 2  o 113.614 3.4261 130.191 7.6913  144.999 12.053  120.019 9.9895  118.853 5.0706 108.374 4.6088 10.47852       6.852180  
1 1 1 11  -18 3  o 51.460  1.8743 26.955  1.8619  27.807  2.3652  25.567  3.0190  52.594  2.2486 50.327  2.9994 2.266384       3.748655  
1 1 1 11  -18 4  o 23.573  1.2167 5.5659  0.5736  5.5659  0.5736  ?       ?       23.573  1.2167 ?       ?      ?              ?         
1 1 1 11  -18 5  o 35.623  1.1600 12.468  0.8156  14.356  1.2868  11.200  1.0544  37.827  1.7010 33.419  1.5776 4.408222       2.319910  
1 1 1 11  -18 6  o 44.125  1.8852 19.556  1.6637  19.556  1.6637  ?       ?       44.125  1.8852 ?       ?      ?              ?         
1 1 1 11  -18 7  o 62.399  1.8877 38.903  2.3357  42.540  3.5972  36.252  3.0711  64.868  2.7727 59.930  2.5623 4.938038       3.775353  
1 1 1 11  -18 8  o 72.386  3.0610 53.216  4.4315  53.216  4.4315  ?       ?       72.386  3.0610 ?       ?      ?              ?         
1 1 1 11  -18 9  o 45.026  1.3835 20.418  1.2456  20.549  1.7483  20.284  1.7751  45.175  1.9350 44.876  1.9777 0.2990265      2.766900  
1 1 1 11  -18 10 o 15.753  0.8138 2.5163  0.2508  2.3445  0.3906  2.6368  0.3271  15.285  1.2776 16.221  1.0083 -0.9355841     1.627576  
1 1 1 11  -18 11 o 61.782  2.7009 39.583  3.3365  40.605  4.7810  38.613  4.6584  62.558  3.8213 61.006  3.8180 1.552475       5.401769  
1 1 1 11  -18 12 o 41.052  1.6143 17.335  1.2283  17.735  1.4914  16.491  2.1654  41.919  1.7789 40.184  2.6944 1.735363       3.228655  
1 1 1 11  -18 13 o 14.334  0.8533 2.0597  0.2446  2.0597  0.2446  ?       ?       14.334  0.8533 ?       ?      ?              ?         
1 1 1 11  -18 14 o 18.682  0.9352 3.5028  0.3494  3.5028  0.3494  ?       ?       18.682  0.9352 ?       ?      ?              ?         
1 1 1 11  -18 15 o 23.428  0.8013 5.4876  0.3686  5.3453  0.4748  5.7031  0.5845  23.061  1.0295 23.795  1.2283 -0.7339420     1.602636  
1 1 1 11  -18 17 o 22.209  1.0009 4.9652  0.4446  4.9652  0.4446  ?       ?       22.209  1.0009 ?       ?      ?              ?         
1 1 1 11  -18 18 o 11.589  0.5881 1.3503  0.1355  1.3530  0.2031  1.3481  0.1818  11.596  0.8759 11.582  0.7850 0.1379490E-01  1.176232  
1 1 1 11  -18 19 o 5.1965  0.7944 0.2393  0.0804  0.4430  0.1422  0.1436  0.0975  6.6207  1.0742 3.7722  1.1706 2.848500       1.588782  
1 1 1 11  -18 20 o 16.111  0.8054 2.6143  0.2595  2.6143  0.2595  ?       ?       16.111  0.8054 ?       ?      ?              ?         
1 1 1 11  -18 22 o 13.157  0.6821 1.6823  0.1705  1.5331  0.2070  1.9974  0.3009  12.312  0.8406 14.003  1.0745 -1.690926      1.364275  
1 1 1 11  -18 23 o 5.2618  0.8232 0.1838  0.1442  0.6831  0.1855  -0.5776 0.2291  8.1403  1.1395 2.3834  1.1883 5.756918       1.646356  
1 1 1 11  -18 24 o 10.827  0.7966 1.1943  0.1652  1.1428  0.2043  1.2917  0.2810  10.546  0.9685 11.108  1.2649 -0.5613785     1.593146  
1 1 1 11  -18 25 o 5.6010  1.0609 0.1488  0.1637  -0.2388 0.2077  0.7848  0.2660  2.8127  1.3414 8.3893  1.6440 -5.576592      2.121797  
1 1 1 11  -18 26 o 5.2546  1.1782 0.1735  0.1490  -0.0123 0.1780  0.6084  0.2723  3.2817  1.4338 7.2274  1.8701 -3.945654      2.356476  
1 1 1 11  -17 0  o 55.174  2.3598 0.0000  0.0000  ?       ?       30.576  2.6040  ?       ?      55.174  2.3598 ?              ?         
1 1 1 11  -17 1  o 113.700 3.4044 130.342 7.6827  141.660 11.771  121.944 10.140  117.882 4.9928 109.518 4.6294 8.364075       6.808823  
1 1 1 11  -17 2  o 75.332  2.2510 56.429  3.3562  62.475  5.2195  52.166  4.3823  78.700  3.3161 71.963  3.0448 6.736977       4.501924  
1 1 1 11  -17 3  o 33.739  1.5202 11.405  1.0258  11.405  1.0258  ?       ?       33.739  1.5202 ?       ?      ?              ?         
1 1 1 11  -17 4  o 65.489  1.9597 42.622  2.5422  47.074  3.9384  39.441  3.3285  68.366  2.8804 62.611  2.6580 5.754662       3.919380  
1 1 1 11  -17 5  o 25.656  0.9101 6.5952  0.4668  6.7748  0.6572  6.4123  0.6632  26.009  1.2633 25.302  1.3105 0.7068691      1.820275  
1 1 1 11  -17 6  o 48.916  2.1007 24.032  2.0551  24.032  2.0551  ?       ?       48.916  2.1007 ?       ?      ?              ?         
1 1 1 11  -17 7  o 78.279  3.3566 61.842  5.1988  68.859  8.1001  56.927  6.7794  81.923  4.9437 74.635  4.5417 7.287750       6.713248  
1 1 1 11  -17 8  o 60.000  2.2417 36.262  2.5068  35.973  3.0330  36.886  4.4535  59.751  2.5380 60.250  3.6958 -0.4996681     4.483364  
1 1 1 11  -17 9  o 14.904  0.9647 0.0000  0.0000  ?       ?       2.2243  0.2876  ?       ?      14.904  0.9647 ?              ?         
1 1 1 11  -17 10 o 28.090  0.9321 7.9225  0.5230  8.3507  0.7373  7.4889  0.7419  28.857  1.2776 27.322  1.3577 1.534500       1.864261  
1 1 1 11  -17 11 o 24.829  1.1229 6.1801  0.5576  6.1801  0.5576  ?       ?       24.829  1.1229 ?       ?      ?              ?         
1 1 1 11  -17 12 o 47.802  1.4477 23.088  1.3838  23.209  1.9418  22.963  1.9726  47.935  2.0255 47.669  2.0690 0.2654114      2.895401  
1 1 1 11  -17 13 o 25.237  0.8501 6.3684  0.4232  6.2370  0.5518  6.5560  0.6594  24.930  1.1067 25.543  1.2908 -0.6132622     1.700284  
1 1 1 11  -17 14 o 21.494  0.9904 4.6354  0.4258  4.6354  0.4258  ?       ?       21.494  0.9904 ?       ?      ?              ?         
1 1 1 11  -17 15 o 33.078  1.4069 11.126  0.9307  11.093  1.3167  11.158  1.3159  33.029  1.9932 33.127  1.9861 -0.9790802E-01 2.813815  
1 1 1 11  -17 16 o 19.552  0.8212 3.8320  0.3178  3.9549  0.4889  3.7421  0.4183  19.814  1.2338 19.290  1.0842 0.5242100      1.642460  
1 1 1 11  -17 17 o 15.608  0.7818 2.4455  0.2440  2.4455  0.2440  ?       ?       15.608  0.7818 ?       ?      ?              ?         
1 1 1 11  -17 18 o 28.803  1.2498 8.3848  0.7199  8.3848  0.7199  ?       ?       28.803  1.2498 ?       ?      ?              ?         
1 1 1 11  -17 19 o 14.180  0.5873 2.0275  0.1655  2.0791  0.2237  1.9650  0.2461  14.385  0.7775 13.975  0.8805 0.4095430      1.174654  
1 1 1 11  -17 20 o 6.2237  0.9923 0.3911  0.1235  0.3911  0.1235  ?       ?       6.2237  0.9923 ?       ?      ?              ?         
1 1 1 11  -17 21 o 11.657  0.9492 0.0000  0.0000  ?       ?       1.3743  0.2213  ?       ?      11.657  0.9492 ?              ?         
1 1 1 11  -17 22 o 4.6060  1.6059 0.0000  0.0000  ?       ?       0.2011  0.1821  ?       ?      4.6060  1.6059 ?              ?         
1 1 1 11  -17 23 o 2.7910  1.3356 -0.2733 0.2104  -0.2733 0.2104  ?       ?       2.7910  1.3356 ?       ?      ?              ?         
1 1 1 11  -17 24 o 4.5639  1.0577 0.0699  0.1328  -0.1447 0.1649  0.4657  0.2239  2.6703  1.2485 6.4576  1.7076 -3.787249      2.115327  
1 1 1 11  -17 25 o 3.1438  1.0322 -0.0986 0.1291  -0.0731 0.1451  -0.1949 0.2824  2.7171  1.2333 3.5705  1.6555 -0.8533409     2.064416  
1 1 1 11  -17 26 o 10.155  1.1711 0.0000  0.0000  ?       ?       1.0788  0.2378  ?       ?      10.155  1.1711 ?              ?         
1 1 1 11  -16 0  o 61.458  2.5975 0.0000  0.0000  ?       ?       37.919  3.1927  ?       ?      61.458  2.5975 ?              ?         
1 1 1 11  -16 1  o 107.851 3.2137 116.459 6.8741  127.167 10.577  108.629 9.0445  112.047 4.7200 103.655 4.3628 8.392136       6.427483  
1 1 1 11  -16 2  o 79.646  2.3698 63.195  3.7449  68.900  5.7500  58.992  4.9350  82.717  3.4757 76.576  3.2223 6.140404       4.739612  
1 1 1 11  -16 3  o 107.840 4.5393 117.699 9.7904  117.699 9.7904  ?       ?       107.840 4.5393 ?       ?      ?              ?         
1 1 1 11  -16 4  o 56.443  2.4191 31.235  2.6823  36.644  4.3171  27.834  3.4232  60.298  3.5798 52.588  3.2547 7.710564       4.838212  
1 1 1 11  -16 5  o 57.258  2.0933 33.583  2.3528  37.969  3.1878  28.334  3.4869  61.480  2.5926 53.037  3.2873 8.442772       4.186593  
1 1 1 11  -16 6  o 33.099  1.4837 10.974  0.9821  10.974  0.9821  ?       ?       33.099  1.4837 ?       ?      ?              ?         
1 1 1 11  -16 7  o 12.699  0.7657 1.5653  0.1907  1.8678  0.3091  1.3794  0.2423  13.659  1.1314 11.739  1.0319 1.919804       1.531307  
1 1 1 11  -16 9  o 92.000  3.8861 86.033  7.1504  86.033  7.1504  ?       ?       92.000  3.8861 ?       ?      ?              ?         
1 1 1 11  -16 10 f 26.269  0.8851 6.9250  0.4640  7.1098  0.6415  6.7221  0.6721  26.639  1.2041 25.899  1.2975 0.7402744      1.770110  
1 1 1 11  -16 11 o 38.106  1.6178 14.615  1.2303  15.111  1.8120  14.191  1.6757  38.697  2.3413 37.516  2.2333 1.180824       3.235660  
1 1 1 11  -16 12 o 64.616  2.7687 42.994  3.5778  42.687  5.0271  43.308  5.0932  64.388  3.9037 64.844  3.9273 -0.4555130     5.537394  
1 1 1 11  -16 13 f 39.083  1.1974 15.330  0.9318  14.860  1.2517  15.915  1.3956  38.423  1.6288 39.743  1.7557 -1.320038      2.394886  
1 1 1 11  -16 14 f 39.143  1.1974 15.432  0.9351  15.193  1.2749  15.710  1.3758  38.825  1.6419 39.460  1.7433 -0.6343689     2.394740  
1 1 1 11  -16 15 o 28.255  1.2183 8.0260  0.6885  8.0260  0.6885  ?       ?       28.255  1.2183 ?       ?      ?              ?         
1 1 1 11  -16 16 o 15.480  0.6012 2.3838  0.1823  2.3081  0.2333  2.5023  0.2919  15.172  0.7690 15.788  0.9244 -0.6158562     1.202425  
1 1 1 11  -16 17 o 13.970  0.7630 1.9573  0.2132  1.9573  0.2132  ?       ?       13.970  0.7630 ?       ?      ?              ?         
1 1 1 11  -16 18 o 17.708  0.6542 3.1574  0.2283  3.1777  0.2991  3.1289  0.3535  17.785  0.8408 17.631  1.0026 0.1542625      1.308465  
1 1 1 11  -16 19 o 10.488  0.6758 1.1038  0.1417  1.1038  0.1417  ?       ?       10.488  0.6758 ?       ?      ?              ?         
1 1 1 11  -16 20 o 9.4133  0.5860 0.9042  0.1079  0.9632  0.1416  0.8225  0.1667  9.7915  0.7230 9.0351  0.9224 0.7563677      1.171933  
1 1 1 11  -16 21 o 3.4830  1.5222 -0.0354 0.2007  -0.0354 0.2007  ?       ?       3.4830  1.5222 ?       ?      ?              ?         
1 1 1 11  -16 22 o 13.009  0.6341 1.6497  0.1609  1.4487  0.2019  1.9988  0.2661  11.974  0.8432 14.045  0.9473 -2.071680      1.268200  
1 1 1 11  -16 23 o 3.9919  1.1000 0.0551  0.1218  -0.0206 0.1453  0.2342  0.2234  2.9835  1.2996 5.0003  1.7750 -2.016829      2.199924  
1 1 1 11  -16 24 o 4.8651  1.3379 0.1939  0.1766  0.0938  0.3451  0.2294  0.2055  4.8965  2.0632 4.8337  1.7039 0.6274223E-01  2.675788  
1 1 1 11  -16 25 o 2.2806  1.1271 0.0000  0.0000  ?       ?       -0.4104 0.1893  ?       ?      2.2806  1.1271 ?              ?         
1 1 1 11  -15 0  o 91.742  3.4149 82.238  5.6171  92.296  10.916  78.616  6.5510  95.170  5.7349 88.315  3.7089 6.854774       6.829730  
1 1 1 11  -15 1  o 67.951  2.8835 45.796  3.8688  51.723  6.0888  41.783  5.0101  71.544  4.2553 64.358  3.8924 7.186157       5.766967  
1 1 1 11  -15 2  o 42.333  1.8619 17.907  1.5637  17.346  2.0694  18.653  2.3873  41.573  2.4889 43.092  2.7700 -1.519207      3.723870  
1 1 1 11  -15 3  f 29.318  1.3579 8.7635  0.7033  8.9403  0.8251  8.2938  1.3449  29.883  1.3805 28.752  2.3388 1.131371       2.715845  
1 1 1 11  -15 4  o 50.677  1.5339 25.660  1.5509  27.050  2.2938  24.490  2.1049  51.934  2.2084 49.420  2.1296 2.513180       3.067871  
1 1 1 11  -15 5  o 36.349  1.6010 13.233  1.1639  13.233  1.1639  ?       ?       36.349  1.6010 ?       ?      ?              ?         
1 1 1 11  -15 6  o 61.424  2.5843 37.876  3.1748  37.876  3.1748  ?       ?       61.424  2.5843 ?       ?      ?              ?         
1 1 1 11  -15 7  o 17.188  1.0488 0.0000  0.0000  ?       ?       2.9566  0.3605  ?       ?      17.188  1.0488 ?              ?         
1 1 1 11  -15 8  o 44.923  1.9043 20.282  1.7091  20.621  2.4825  19.976  2.3566  45.276  2.7415 44.571  2.6437 0.7048950      3.808527  
1 1 1 11  -15 9  o 57.476  2.4261 33.396  2.7888  33.183  3.9339  33.611  3.9541  57.292  3.4332 57.660  3.4287 -0.3687630     4.852128  
1 1 1 11  -15 10 o 25.946  0.8760 6.6177  0.4467  6.1161  0.5723  7.4001  0.7147  24.713  1.1579 27.178  1.3148 -2.465092      1.752028  
1 1 1 11  -15 11 o 54.835  1.6382 30.273  1.7965  30.348  2.5314  30.198  2.5500  54.905  2.3053 54.765  2.3281 0.1395836      3.276325  
1 1 1 11  -15 12 o 18.837  0.9332 3.5537  0.3516  3.5537  0.3516  ?       ?       18.837  0.9332 ?       ?      ?              ?         
1 1 1 11  -15 13 f 35.530  1.5060 12.681  1.0702  12.681  1.0702  ?       ?       35.530  1.5060 ?       ?      ?              ?         
1 1 1 11  -15 14 o 53.162  2.2500 28.633  2.3923  28.633  2.3923  ?       ?       53.162  2.2500 ?       ?      ?              ?         
1 1 1 11  -15 15 o 29.662  1.2645 8.8418  0.7502  8.8418  0.7502  ?       ?       29.662  1.2645 ?       ?      ?              ?         
1 1 1 11  -15 16 o 5.4297  0.7213 0.3443  0.0773  0.0860  0.1144  0.5611  0.1048  3.3761  1.2612 7.4833  0.7005 -4.107178      1.442648  
1 1 1 11  -15 17 o 15.768  0.5892 2.5003  0.1832  2.5289  0.2404  2.4607  0.2828  15.881  0.7570 15.656  0.9031 0.2244577      1.178414  
1 1 1 11  -15 18 o 28.169  1.2083 8.0054  0.6807  8.0054  0.6807  ?       ?       28.169  1.2083 ?       ?      ?              ?         
1 1 1 11  -15 19 o 17.159  1.1849 3.1027  0.3640  3.2473  0.4343  2.7608  0.6676  17.931  1.2110 16.386  2.0371 1.544916       2.369890  
1 1 1 11  -15 20 f 5.3865  0.8960 0.3190  0.0990  0.4153  0.1285  0.1779  0.1555  6.4193  1.0006 4.3536  1.4866 2.065735       1.791963  
1 1 1 11  -15 21 o 7.4075  0.9430 0.5535  0.1397  0.5535  0.1397  ?       ?       7.4075  0.9430 ?       ?      ?              ?         
1 1 1 11  -15 22 o 13.704  0.8680 1.8444  0.2328  2.2759  0.3804  1.5861  0.2943  14.927  1.2742 12.480  1.1791 2.446942       1.736049  
1 1 1 11  -15 23 o 6.1736  2.0761 0.3921  0.3033  0.3921  0.3033  ?       ?       6.1736  2.0761 ?       ?      ?              ?         
1 1 1 11  -14 0  o 68.437  2.9243 46.836  3.9749  50.666  6.0662  43.954  5.2619  70.846  4.2813 66.027  3.9846 4.818207       5.848628  
1 1 1 11  -14 1  f 19.889  1.0995 0.0000  0.0000  ?       ?       3.9582  0.4374  ?       ?      19.889  1.0995 ?              ?         
1 1 1 11  -14 2  o 36.464  1.1541 12.717  0.8158  15.785  1.3761  11.054  1.0130  39.699  1.7331 33.228  1.5244 6.471516       2.308127  
1 1 1 11  -14 3  o 44.757  1.6888 20.447  1.4839  23.932  2.0471  16.587  2.1541  48.863  2.0947 40.652  2.6495 8.211273       3.377512  
1 1 1 11  -14 4  o 48.279  2.0561 23.363  1.9854  23.363  1.9854  ?       ?       48.279  2.0561 ?       ?      ?              ?         
1 1 1 11  -14 5  o 135.262 4.0481 185.793 10.922  194.631 16.166  178.369 14.816  138.157 5.8505 132.368 5.5965 5.788864       8.096215  
1 1 1 11  -14 6  o 52.644  2.2255 27.776  2.3349  29.044  3.4789  26.737  3.1497  53.724  3.2377 51.564  3.0542 2.160473       4.450916  
1 1 1 11  -14 7  o 54.165  1.6178 29.189  1.7421  31.557  2.6450  27.375  2.3152  56.084  2.3581 52.246  2.2156 3.838501       3.235684  
1 1 1 11  -14 9  o 23.486  1.1496 5.5215  0.5400  5.5215  0.5400  ?       ?       23.486  1.1496 ?       ?      ?              ?         
1 1 1 11  -14 10 o 13.456  0.6694 1.8142  0.1795  1.7858  0.2638  1.8388  0.2450  13.357  0.9875 13.555  0.9038 -0.1979542     1.338703  
1 1 1 11  -14 11 o 43.350  1.8416 18.860  1.5967  18.860  1.5967  ?       ?       43.350  1.8416 ?       ?      ?              ?         
1 1 1 11  -14 12 o 58.124  1.7349 34.005  2.0150  35.134  2.9261  32.987  2.7788  59.035  2.4782 57.212  2.4285 1.823097       3.469793  
1 1 1 11  -14 13 o 31.100  1.3238 9.7020  0.8234  9.7020  0.8234  ?       ?       31.100  1.3238 ?       ?      ?              ?         
1 1 1 11  -14 14 o 24.172  0.7816 5.8306  0.3746  5.6551  0.4953  6.0653  0.5728  23.752  1.0426 24.591  1.1646 -0.8391953     1.563128  
1 1 1 11  -14 15 o 19.609  0.8906 3.8537  0.3493  3.8537  0.3493  ?       ?       19.609  0.8906 ?       ?      ?              ?         
1 1 1 11  -14 16 o 21.293  1.3466 4.5624  0.5735  4.5624  0.5735  ?       ?       21.293  1.3466 ?       ?      ?              ?         
1 1 1 11  -14 17 o 35.641  1.3668 13.243  0.9338  14.270  1.1928  11.618  1.5006  37.566  1.5876 33.715  2.2254 3.850849       2.733690  
1 1 1 11  -14 18 o 20.852  0.7041 4.3828  0.2910  4.4713  0.3888  4.2700  0.4389  21.099  0.9213 20.604  1.0652 0.4955559      1.408293  
1 1 1 11  -14 19 o 23.176  1.0128 5.4077  0.4695  5.4077  0.4695  ?       ?       23.176  1.0128 ?       ?      ?              ?         
1 1 1 11  -14 20 o 17.115  0.8222 2.9541  0.2810  3.0819  0.4114  2.8423  0.3848  17.459  1.1782 16.771  1.1471 0.6876221      1.644345  
1 1 1 11  -14 21 f 4.8522  1.0979 0.0463  0.1474  0.5235  0.2509  -0.2050 0.1821  6.9965  1.7866 2.7080  1.2767 4.288539       2.195898  
1 1 1 11  -14 22 o 6.0197  0.8072 0.1344  0.1266  0.9650  0.2289  -0.2315 0.1519  9.7426  1.1745 2.2969  1.1077 7.445671       1.614492  
1 1 1 11  -13 0  o 19.916  1.1675 0.0000  0.0000  ?       ?       3.9688  0.4650  ?       ?      19.916  1.1675 ?              ?         
1 1 1 11  -13 1  o 124.930 3.7337 154.532 9.1614  176.324 14.725  140.768 11.702  131.865 5.5833 117.994 4.9588 13.87110       7.467429  
1 1 1 11  -13 2  o 112.301 3.3445 124.677 7.3844  142.159 11.825  113.502 9.4546  118.551 4.9873 106.051 4.4576 12.49964       6.689005  
1 1 1 11  -13 3  o 42.780  1.8466 17.948  1.5456  20.307  2.5139  16.515  1.9597  44.979  2.7946 40.582  2.4145 4.397018       3.693166  
1 1 1 11  -13 4  o 43.007  1.8456 18.565  1.5867  18.362  2.2719  18.758  2.2170  42.776  2.6556 43.239  2.5637 -0.4631958     3.691192  
1 1 1 11  -13 5  o 88.913  2.6408 77.907  4.6157  88.864  7.3960  70.917  5.9072  93.886  3.9388 83.940  3.5187 9.945908       5.281644  
1 1 1 11  -13 6  o 59.129  1.7633 34.363  2.0525  39.089  3.2709  31.294  2.6362  62.403  2.6208 55.856  2.3598 6.547424       3.526648  
1 1 1 11  -13 7  o 17.411  0.7426 3.0286  0.2584  2.9177  0.3566  3.1511  0.3749  17.076  1.0441 17.746  1.0563 -0.6698818     1.485269  
1 1 1 11  -13 8  o 61.301  1.8230 37.581  2.2286  39.583  3.3064  35.914  3.0170  62.786  2.6331 59.816  2.5219 2.970066       3.645954  
1 1 1 11  -13 9  o 57.290  2.4987 32.944  2.8630  32.944  2.8630  ?       ?       57.290  2.4987 ?       ?      ?              ?         
1 1 1 11  -13 10 o 76.870  2.2887 59.413  3.5121  61.991  5.1620  57.192  4.7923  78.408  3.2918 75.333  3.1807 3.075127       4.577437  
1 1 1 11  -13 11 o 45.266  1.9093 20.561  1.7285  20.561  1.7285  ?       ?       45.266  1.9093 ?       ?      ?              ?         
1 1 1 11  -13 13 o 21.157  1.0627 0.0000  0.0000  ?       ?       4.4837  0.4497  ?       ?      21.157  1.0627 ?              ?         
1 1 1 11  -13 14 o 9.4488  1.5772 1.0725  0.2244  1.1481  0.2408  0.5760  0.6174  10.702  1.1251 8.1957  2.9469 2.506192       3.154409  
1 1 1 11  -13 15 o 31.315  1.2476 10.100  0.7241  10.496  0.8828  9.2861  1.2658  32.322  1.3656 30.307  2.0884 2.015247       2.495238  
1 1 1 11  -13 16 f 17.190  0.7805 2.9606  0.2684  2.9606  0.2684  ?       ?       17.190  0.7805 ?       ?      ?              ?         
1 1 1 11  -13 17 o 12.873  0.6480 1.6598  0.1668  1.6598  0.1668  ?       ?       12.873  0.6480 ?       ?      ?              ?         
1 1 1 11  -13 18 o 9.8328  0.5773 0.9665  0.1133  1.0561  0.1655  0.8875  0.1555  10.261  0.8064 9.4051  0.8265 0.8554611      1.154694  
1 1 1 11  -13 19 o 12.523  0.6382 1.5545  0.1570  1.1885  0.2100  2.0189  0.2365  10.869  0.9660 14.177  0.8342 -3.307806      1.276377  
1 1 1 11  -13 20 o 4.6194  1.0776 0.1455  0.1194  0.3696  0.2061  0.0321  0.1465  5.9344  1.6676 3.3043  1.3653 2.630059       2.155205  
1 1 1 11  -12 0  o 128.195 3.8118 164.929 9.7171  177.193 14.723  155.464 12.934  132.342 5.5624 124.049 5.2134 8.292709       7.623647  
1 1 1 11  -12 1  o 89.316  3.7713 77.014  6.4927  94.313  11.118  68.060  7.9985  96.504  5.7601 82.127  4.8696 14.37739       7.542641  
1 1 1 11  -12 2  o 142.504 6.0879 208.935 17.347  211.458 24.849  206.537 24.228  143.315 8.6693 141.694 8.5493 1.621674       12.17575  
1 1 1 11  -12 3  f 69.683  2.0719 48.566  2.8797  50.856  4.2649  46.647  3.9040  71.182  2.9958 68.183  2.8629 2.998238       4.143788  
1 1 1 11  -12 4  o 85.692  2.5396 72.747  4.3010  80.875  6.7335  67.144  5.5900  89.652  3.7554 81.731  3.4197 7.921097       5.079111  
1 1 1 11  -12 5  o 79.444  2.3640 62.583  3.7143  69.127  5.7952  58.020  4.8388  82.902  3.4952 75.987  3.1839 6.914406       4.727994  
1 1 1 11  -12 6  o 91.777  2.7284 83.097  4.9247  94.472  7.8754  75.793  6.3108  96.788  4.0684 86.766  3.6367 10.02165       5.456861  
1 1 1 11  -12 7  o 66.068  1.9658 43.460  2.5801  46.945  3.9328  40.827  3.4186  68.363  2.8764 63.772  2.6804 4.591019       3.931660  
1 1 1 11  -12 8  o 50.381  1.5174 25.314  1.5222  26.848  2.2855  24.092  2.0408  51.741  2.2086 49.021  2.0815 2.720268       3.034898  
1 1 1 11  -12 9  o 75.142  2.2265 56.374  3.3268  60.575  5.0414  53.133  4.4278  77.590  3.2488 72.694  3.0455 4.895477       4.453043  
1 1 1 11  -12 10 o 39.911  1.7491 0.0000  0.0000  ?       ?       15.959  1.3962  ?       ?      39.911  1.7491 ?              ?         
1 1 1 11  -12 11 o 28.894  1.1029 8.3771  0.6177  8.3180  1.0044  8.4131  0.7833  28.804  1.7436 28.983  1.3512 -0.1788979     2.205873  
1 1 1 11  -12 12 o 55.478  2.3572 30.962  2.6065  33.062  3.8871  29.246  3.5135  57.166  3.3998 53.790  3.2660 3.376217       4.714401  
1 1 1 11  -12 13 o 45.351  1.3558 20.588  1.2269  21.716  1.8119  19.633  1.6672  46.491  1.9487 44.211  1.8855 2.279999       2.711549  
1 1 1 11  -12 14 o 40.080  1.2024 16.144  0.9636  16.116  1.3464  16.174  1.3797  40.046  1.6811 40.114  1.7197 -0.6764984E-01 2.404893  
1 1 1 11  -12 15 o 23.141  0.7488 5.3780  0.3447  5.4691  0.4665  5.2684  0.5117  23.360  0.9984 22.921  1.1161 0.4388580      1.497533  
1 1 1 11  -12 16 o 28.554  1.2002 8.2196  0.6853  8.2938  0.9794  8.1485  0.9593  28.679  1.7076 28.430  1.6871 0.2493744      2.400440  
1 1 1 11  -12 18 o 5.3050  0.8178 0.2850  0.1008  0.0118  0.1425  0.5582  0.1425  3.1552  1.3274 7.4549  0.9556 -4.299749      1.635587  
1 1 1 11  -11 0  o 76.262  3.2032 57.650  4.8225  64.115  7.5854  53.264  6.2477  79.768  4.7546 72.756  4.2936 7.012123       6.406374  
1 1 1 11  -11 1  o 120.486 3.5836 146.036 8.6159  152.437 12.709  140.593 11.720  122.900 5.1705 118.072 4.9632 4.828392       7.167126  
1 1 1 11  -11 2  f 21.477  1.1521 0.0000  0.0000  ?       ?       4.6149  0.4949  ?       ?      21.477  1.1521 ?              ?         
1 1 1 11  -11 3  o 104.860 3.1062 109.473 6.4557  119.958 9.9667  101.894 8.4734  109.106 4.5674 100.614 4.2109 8.492493       6.212301  
1 1 1 11  -11 4  o 31.734  1.4455 10.079  0.9175  10.079  0.9175  ?       ?       31.734  1.4455 ?       ?      ?              ?         
1 1 1 11  -11 5  o 49.272  1.4797 24.037  1.4451  26.395  2.2314  22.335  1.8965  51.325  2.1738 47.220  2.0082 4.105213       2.959429  
1 1 1 11  -11 6  o 123.929 3.6863 153.973 9.0646  167.649 13.912  143.883 11.949  128.604 5.4087 119.255 5.0100 9.349579       7.372573  
1 1 1 11  -11 7  o 30.053  0.9588 8.7281  0.5624  10.475  0.9271  7.7111  0.7075  32.348  1.4330 27.757  1.2744 4.590433       1.917684  
1 1 1 11  -11 8  f 41.709  1.2626 17.426  1.0532  17.503  1.4974  17.350  1.4816  41.800  1.7912 41.618  1.7801 0.1826286      2.525241  
1 1 1 11  -11 9  o 65.944  3.9028 43.881  5.1473  43.881  5.1473  ?       ?       65.944  3.9028 ?       ?      ?              ?         
1 1 1 11  -11 10 o 59.744  2.5211 35.116  2.9608  40.476  4.7487  31.707  3.7870  63.364  3.7472 56.124  3.3738 7.239937       5.042247  
1 1 1 11  -11 11 o 21.854  0.7456 4.7593  0.3252  5.1679  0.4777  4.4064  0.4439  22.724  1.0511 20.983  1.0577 1.741037       1.491132  
1 1 1 11  -11 12 o 10.857  0.8012 0.0000  0.0000  ?       ?       1.1795  0.1740  ?       ?      10.857  0.8012 ?              ?         
1 1 1 11  -11 13 o 56.655  2.0805 31.878  2.1763  33.796  3.9734  31.056  2.6012  57.752  3.4401 55.558  2.3410 2.194389       4.161041  
1 1 1 11  -11 14 o 43.244  1.8155 18.842  1.5669  18.137  2.1331  19.669  2.3090  42.376  2.5169 44.113  2.6172 -1.736736      3.631067  
1 1 1 11  -11 15 o 40.361  1.7304 0.0000  0.0000  ?       ?       16.389  1.3969  ?       ?      40.361  1.7304 ?              ?         
1 1 1 11  -11 16 o 20.455  0.6939 4.0306  0.2755  4.8765  0.4623  3.5651  0.3430  22.050  1.0484 18.860  0.9094 3.189604       1.387823  
1 1 1 11  -11 17 o 26.806  0.8246 7.0796  0.4350  7.9831  0.6935  6.4939  0.5584  28.181  1.2305 25.431  1.0979 2.750717       1.649104  
1 1 1 11  -10 0  o 123.394 3.6539 153.263 9.0118  156.496 13.025  150.294 12.482  124.632 5.2254 122.157 5.1088 2.474716       7.307889  
1 1 1 11  -10 1  o 75.418  2.2352 56.618  3.3516  60.816  5.0824  53.388  4.4585  77.866  3.2635 72.970  3.0550 4.896187       4.470327  
1 1 1 11  -10 2  o 50.409  1.5257 25.140  1.5231  27.581  2.3609  23.399  1.9933  52.477  2.2494 48.342  2.0617 4.135284       3.051337  
1 1 1 11  -10 3  o 66.991  1.9854 44.701  2.6464  47.805  3.9942  42.272  3.5333  69.045  2.8925 64.937  2.7206 4.108093       3.970888  
1 1 1 11  -10 4  o 51.545  1.5421 26.342  1.5770  28.701  2.4225  24.607  2.0774  53.524  2.2630 49.567  2.0955 3.957539       3.084243  
1 1 1 11  -10 5  o 51.475  1.5397 26.188  1.5685  28.952  2.4402  24.242  2.0475  53.755  2.2698 49.196  2.0810 4.558434       3.079329  
1 1 1 11  -10 6  o 139.026 4.1439 193.719 11.413  212.804 17.665  180.046 14.952  144.749 6.1020 133.303 5.6083 11.44676       8.287832  
1 1 1 11  -10 7  o 57.984  1.7321 33.413  1.9951  36.264  3.0437  31.265  2.6418  60.128  2.5310 55.841  2.3655 4.287094       3.464294  
1 1 1 11  -10 8  o 112.456 6.7689 0.0000  0.0000  ?       ?       129.489 15.224  ?       ?      112.456 6.7689 ?              ?         
1 1 1 11  -10 9  o 104.936 3.1560 110.305 6.5667  119.186 10.104  103.810 8.6405  108.506 4.6558 101.366 4.2620 7.140709       6.312012  
1 1 1 11  -10 10 o 12.199  1.5601 1.4904  0.3806  1.4904  0.3806  ?       ?       12.199  1.5601 ?       ?      ?              ?         
1 1 1 11  -10 11 o 53.885  1.6280 28.712  1.7321  31.699  2.7204  26.675  2.2463  56.199  2.4203 51.572  2.1778 4.627182       3.255903  
1 1 1 11  -10 12 f 32.261  1.2194 10.294  0.7510  9.9790  0.9258  10.900  1.2844  31.560  1.4667 32.961  1.9484 -1.400606      2.438748  
1 1 1 11  -10 13 o 70.094  2.5495 49.992  3.3894  49.206  5.7693  50.406  4.1885  69.518  4.1495 70.671  2.9634 -1.152176      5.099012  
1 1 1 11  -10 14 o 19.865  0.6983 3.9577  0.2754  3.8996  0.4140  4.0038  0.3687  19.732  1.0491 19.997  0.9219 -0.2653446     1.396656  
1 1 1 11  -10 15 o 30.454  0.9280 9.2786  0.5644  8.8398  0.7724  9.7812  0.8266  29.685  1.3010 31.223  1.3237 -1.538858      1.856003  
1 1 1 11  -10 16 o 25.886  0.7834 6.7175  0.4053  6.8347  0.5864  6.6104  0.5607  26.101  1.1233 25.671  1.0922 0.4296150      1.566708  
1 1 1 11  -9  0  o 90.725  2.6927 82.162  4.8653  87.177  7.2945  78.143  6.5299  93.197  3.9135 88.253  3.6995 4.943375       5.385369  
1 1 1 11  -9  1  o 31.867  1.1064 10.179  0.6983  10.025  1.0598  10.298  0.9283  31.652  1.6741 32.082  1.4468 -0.4300079     2.212719  
1 1 1 11  -9  2  f 48.264  1.4804 23.076  1.4148  24.994  2.1912  21.705  1.8528  49.962  2.1929 46.565  1.9895 3.397179       2.960868  
1 1 1 11  -9  3  o 148.950 4.4265 223.332 13.139  235.872 19.611  213.120 17.697  152.683 6.4223 145.217 6.0934 7.465744       8.853008  
1 1 1 11  -9  4  o 74.836  2.2208 56.163  3.3226  56.895  4.7780  55.478  4.6235  75.305  3.1724 74.367  3.1086 0.9385986      4.441540  
1 1 1 11  -9  5  o 94.831  2.8131 89.979  5.3133  95.339  7.9608  85.673  7.1351  97.350  4.0888 92.312  3.8647 5.037697       5.626169  
1 1 1 11  -9  6  o 95.148  4.0151 91.465  7.6272  94.878  11.190  88.504  10.424  96.781  5.7812 93.516  5.5732 3.264961       8.030121  
1 1 1 11  -9  7  f 29.898  1.2913 8.6862  0.7338  8.1483  0.8943  9.7944  1.2836  28.530  1.5674 31.267  2.0526 -2.737230      2.582645  
1 1 1 11  -9  8  o 24.193  1.4295 5.8589  0.6917  5.8589  0.6917  ?       ?       24.193  1.4295 ?       ?      ?              ?         
1 1 1 11  -9  9  o 71.831  2.1329 50.837  3.0158  57.477  4.8046  46.520  3.8740  75.606  3.1774 68.055  2.8462 7.550331       4.265771  
1 1 1 11  -9  10 o 49.165  1.4757 23.688  1.4238  27.013  2.2953  21.608  1.8152  51.898  2.2114 46.431  1.9548 5.467506       2.951469  
1 1 1 11  -9  11 o 47.769  2.0039 22.301  1.8724  25.890  3.0569  20.145  2.3687  50.747  3.0119 44.792  2.6441 5.955177       4.007882  
1 1 1 11  -9  12 o 34.339  1.0474 11.577  0.7069  13.057  1.1319  10.631  0.9052  36.099  1.5677 32.579  1.3893 3.519161       2.094713  
1 1 1 11  -9  13 o 73.584  2.1833 54.668  3.2131  54.583  4.5421  54.753  4.5459  73.527  3.0888 73.641  3.0865 -0.1148911     4.366555  
1 1 1 11  -9  14 o 38.126  1.1340 14.562  0.8636  14.995  1.2607  14.180  1.1853  38.656  1.6307 37.596  1.5764 1.059731       2.268049  
1 1 1 11  -8  0  o 224.136 6.7102 511.196 30.026  493.967 41.006  531.110 44.087  220.154 9.3130 228.117 9.6632 -7.962982      13.42048  
1 1 1 11  -8  1  o 50.908  1.5561 25.875  1.5822  24.525  2.1702  27.405  2.3115  49.496  2.1923 52.321  2.2089 -2.824856      3.112194  
1 1 1 11  -8  2  o 184.035 6.8016 341.691 23.161  334.447 27.778  358.213 41.953  181.611 7.6476 186.458 11.250 -4.847687      13.60318  
1 1 1 11  -8  3  o 115.561 3.4173 134.340 7.8981  133.869 11.149  134.815 11.191  115.358 4.8322 115.765 4.8333 -0.4070740     6.834565  
1 1 1 11  -8  4  o 147.314 4.3736 219.388 12.885  220.942 18.369  217.884 18.078  147.819 6.2134 146.807 6.1569 1.011887       8.747230  
1 1 1 11  -8  5  o 86.377  3.6428 74.387  6.2328  81.566  9.6491  69.246  8.1647  89.878  5.3679 82.876  4.9258 7.002159       7.285502  
1 1 1 11  -8  6  o 129.513 3.8548 169.476 9.9790  172.534 14.409  166.657 13.833  130.618 5.5158 128.407 5.3864 2.210648       7.709599  
1 1 1 11  -8  7  o 81.464  2.4310 65.941  3.9219  71.871  6.0750  61.703  5.1356  84.551  3.5925 78.378  3.2762 6.173477       4.862029  
1 1 1 11  -8  8  o 54.885  1.6414 30.145  1.7987  31.111  2.6367  29.305  2.4599  55.703  2.3668 54.067  2.2749 1.635868       3.282809  
1 1 1 11  -8  9  o 44.045  1.3310 19.164  1.1580  21.119  1.8157  17.824  1.5035  45.908  1.9776 42.183  1.7821 3.725094       2.662084  
1 1 1 11  -8  10 o 21.995  1.0237 4.7675  0.4378  5.1610  0.7198  4.5366  0.5515  22.701  1.5854 21.289  1.2953 1.412374       2.047302  
1 1 1 11  -8  11 o 99.215  2.9481 99.426  5.8499  99.108  8.2391  99.749  8.3073  99.058  4.1587 99.373  4.1799 -0.3146820     5.896300  
1 1 1 11  -8  12 o 55.141  1.6326 30.527  1.8004  30.457  2.5431  30.598  2.5493  55.077  2.3086 55.205  2.3090 -0.1277122     3.265156  
1 1 1 11  -8  13 o 62.115  1.8371 38.829  2.2818  38.355  3.1885  39.327  3.2669  61.729  2.5826 62.501  2.6134 -0.7723465     3.674239  
1 1 1 11  -7  0  o 217.135 6.4745 477.729 28.043  457.853 38.036  501.400 41.510  212.280 8.9589 221.990 9.3495 -9.709869      12.94898  
1 1 1 11  -7  1  o 51.511  1.5567 26.499  1.6017  25.353  2.1980  27.796  2.3388  50.327  2.1837 52.695  2.2192 -2.367733      3.113451  
1 1 1 11  -7  2  o 125.526 5.2563 158.552 13.196  158.552 13.196  ?       ?       125.526 5.2563 ?       ?      ?              ?         
1 1 1 11  -7  3  o 137.415 4.0706 189.777 11.162  182.501 15.178  198.347 16.472  134.577 5.6390 140.253 5.8721 -5.675720      8.141277  
1 1 1 11  -7  4  o 79.234  3.3308 63.088  5.2740  64.615  7.6467  61.703  7.2837  80.142  4.7707 78.327  4.6495 1.815186       6.661698  
1 1 1 11  -7  6  o 98.274  2.9408 97.183  5.7799  96.634  8.1868  97.729  8.1612  97.995  4.1772 98.554  4.1405 -0.5594025     5.881505  
1 1 1 11  -7  7  o 71.518  2.1193 50.725  3.0025  55.603  4.6474  47.230  3.9335  74.423  3.1223 68.612  2.8665 5.811089       4.238574  
1 1 1 11  -7  8  o 92.716  2.7535 86.506  5.1023  88.153  7.3798  84.997  7.0623  93.552  3.9442 91.879  3.8432 1.673409       5.507024  
1 1 1 11  -7  9  o 18.022  1.0174 3.2118  0.3347  3.3482  0.6217  3.1561  0.3971  18.284  1.7001 17.760  1.1180 0.5244179      2.034777  
1 1 1 11  -7  10 o 129.452 3.8738 169.888 10.001  178.357 14.829  162.822 13.545  132.350 5.6023 126.554 5.3515 5.796234       7.747549  
1 1 1 11  -7  11 o 104.196 3.0945 109.675 6.4441  112.348 9.3270  107.233 8.9138  105.397 4.4247 102.995 4.3273 2.401741       6.188984  
1 1 1 11  -7  12 o 62.105  1.8354 38.280  2.2572  42.096  3.5008  35.565  2.9531  64.708  2.7050 59.503  2.4815 5.205753       3.670840  
1 1 1 11  -6  0  o 117.015 3.4541 137.013 8.0602  131.221 10.910  143.972 11.959  114.314 4.7721 119.715 4.9949 -5.401199      6.908101  
1 1 1 11  -6  1  o 27.783  1.0169 7.4049  0.5532  5.9035  0.7064  9.7847  0.8894  24.292  1.4541 31.274  1.4219 -6.982239      2.033769  
1 1 1 11  -6  2  o 98.709  3.6260 94.859  6.4654  90.960  7.5786  105.285 12.392  95.211  3.9799 102.206 6.0624 -6.994942      7.252031  
1 1 1 11  -6  3  o 166.801 7.0855 284.144 23.598  274.872 32.271  294.799 34.595  163.950 9.8418 169.652 10.196 -5.701813      14.17099  
1 1 1 11  -6  4  o 48.176  1.4508 23.018  1.3867  24.885  2.1280  21.641  1.8282  49.856  2.1342 46.497  1.9659 3.358658       2.901633  
1 1 1 11  -6  5  o 234.172 7.0923 564.869 33.215  565.656 47.184  564.095 46.765  234.307 10.069 234.036 9.9911 0.2703400      14.18468  
1 1 1 11  -6  6  o 148.779 4.4308 224.406 13.183  222.694 18.528  226.162 18.762  148.209 6.2508 149.348 6.2813 -1.139648      8.861538  
1 1 1 11  -6  7  o 32.179  1.0093 10.274  0.6428  10.958  0.9957  9.7850  0.8416  33.088  1.5046 31.270  1.3458 1.818447       2.018623  
1 1 1 11  -6  8  o 112.459 4.7698 127.612 10.628  139.816 16.434  118.840 13.933  116.929 7.0274 107.989 6.4512 8.939636       9.539532  
1 1 1 11  -6  9  o 84.107  2.4937 70.619  4.1673  76.100  6.3455  66.463  5.5259  86.934  3.6496 81.281  3.3993 5.653580       4.987455  
1 1 1 11  -6  10 o 130.304 3.9089 171.816 10.139  182.486 15.253  163.370 13.570  133.837 5.6985 126.771 5.3521 7.066200       7.817780  
1 1 1 11  -6  11 o 96.157  2.8521 93.216  5.4797  95.935  7.9664  90.774  7.5492  97.475  4.0864 94.840  3.9800 2.634712       5.704294  
1 1 1 11  -6  12 o 42.438  1.5542 17.426  1.1857  19.556  2.2969  16.652  1.3845  44.113  2.6034 40.763  1.6982 3.349831       3.108334  
1 1 1 11  -5  0  o 161.775 4.7959 263.454 15.501  257.036 21.337  270.626 22.556  159.710 6.6800 163.839 6.8835 -4.129120      9.591877  
1 1 1 11  -5  1  o 213.008 7.9420 450.814 30.614  433.199 35.975  497.060 58.290  206.671 8.7035 219.346 13.287 -12.67456      15.88406  
1 1 1 11  -5  2  o 31.457  1.4855 9.5701  0.9175  8.1727  1.1698  11.803  1.4788  28.576  2.0469 34.339  2.1533 -5.763788      2.970937  
1 1 1 11  -5  3  o 125.031 5.2651 155.769 12.999  143.366 16.846  174.023 20.436  119.054 7.0748 131.008 7.7995 -11.95335      10.53017  
1 1 1 11  -5  4  o 190.035 5.6728 366.668 21.545  374.359 31.177  359.636 29.809  191.903 8.1231 188.167 7.9209 3.736176       11.34569  
1 1 1 11  -5  5  o 73.482  2.1705 54.051  3.1855  55.881  4.6537  52.437  4.3696  74.647  3.1172 72.316  3.0211 2.330841       4.340958  
1 1 1 11  -5  6  o 119.253 3.5408 142.875 8.4190  150.774 12.516  136.347 11.378  122.227 5.1198 116.279 4.8926 5.948349       7.081642  
1 1 1 11  -5  7  o 68.729  2.8830 46.866  3.9172  51.909  6.1235  43.373  5.0965  71.793  4.2647 65.665  3.8806 6.127983       5.765985  
1 1 1 11  -5  8  o 6.4649  1.0744 0.0000  0.0000  ?       ?       0.4182  0.1389  ?       ?      6.4649  1.0744 ?              ?         
1 1 1 11  -5  9  o 71.083  2.1112 50.572  2.9931  53.243  4.4372  48.342  4.0545  72.791  3.0479 69.374  2.9222 3.417259       4.222424  
1 1 1 11  -5  10 o 70.995  2.1070 50.384  2.9774  53.415  4.4798  47.986  3.9849  72.885  3.0732 69.105  2.8832 3.780495       4.213951  
1 1 1 11  -5  11 o 45.177  1.3355 20.441  1.2062  20.815  1.7360  20.092  1.6772  45.576  1.9045 44.779  1.8728 0.7971764      2.671029  
1 1 1 11  -4  0  f 105.013 3.1001 110.104 6.4865  104.921 8.7283  116.498 9.6940  102.274 4.2671 107.751 4.4983 -5.476433      6.200269  
1 1 1 11  -4  1  f 168.396 4.9902 285.995 16.797  280.799 23.296  291.622 24.242  166.820 6.9822 169.972 7.1313 -3.151855      9.980352  
1 1 1 11  -4  2  o 221.533 9.5373 503.829 41.899  469.872 55.120  550.308 64.486  213.109 12.932 229.956 14.021 -16.84656      19.07469  
1 1 1 11  -4  3  o 139.703 4.1362 196.651 11.554  194.321 16.145  199.098 16.543  138.862 5.8134 140.544 5.8853 -1.682983      8.272418  
1 1 1 11  -4  4  o 126.935 3.7826 162.180 9.5994  166.196 13.808  158.423 13.354  128.450 5.3749 125.419 5.3239 3.031357       7.565291  
1 1 1 11  -4  5  o 122.142 3.6210 150.346 8.8451  149.322 12.435  151.396 12.584  121.723 5.1080 122.560 5.1338 -0.8375549     7.242040  
1 1 1 11  -4  6  o 47.757  1.4235 22.078  1.3228  26.108  2.1988  19.792  1.6560  51.054  2.1534 44.461  1.8624 6.593075       2.847059  
1 1 1 11  -4  7  o 76.554  3.2094 58.628  4.8831  63.042  7.4208  55.257  6.4849  79.055  4.6935 74.054  4.3785 5.000671       6.418739  
1 1 1 11  -4  8  o 18.420  0.6494 3.3515  0.2338  3.5915  0.3781  3.2029  0.2975  18.947  0.9978 17.894  0.8313 1.053024       1.298718  
1 1 1 11  -4  9  o 108.722 3.2274 119.090 6.9978  124.859 10.378  114.280 9.4762  111.101 4.6706 106.344 4.4554 4.756569       6.454859  
1 1 1 11  -4  10 o 79.438  2.3514 63.477  3.7341  62.241  5.1875  64.805  5.3792  78.640  3.2983 80.235  3.3522 -1.595337      4.702719  
1 1 1 11  -4  11 o 43.265  1.2853 18.740  1.1113  19.106  1.6093  18.406  1.5364  43.667  1.8427 42.862  1.7923 0.8044968      2.570544  
1 1 1 11  -3  0  o 390.835 12.037 1602.79 94.072  1586.05 131.608 1620.27 134.515 388.857 16.922 392.812 17.122 -3.954895      24.07346  
1 1 1 11  -3  1  o 84.335  2.4916 71.280  4.2021  70.641  5.8860  71.946  6.0009  83.951  3.5056 84.720  3.5416 -0.7698212     4.983208  
1 1 1 11  -3  2  o 127.530 5.3614 163.232 13.584  153.289 18.007  176.363 20.694  123.115 7.3133 131.945 7.8419 -8.830627      10.72286  
1 1 1 11  -3  3  o 96.741  2.8580 93.888  5.5271  92.161  7.6752  95.749  7.9661  95.821  4.0050 97.662  4.0784 -1.840897      5.716027  
1 1 1 11  -3  4  o 214.696 6.4333 470.643 27.614  478.188 39.693  463.567 38.442  216.325 9.1744 213.067 9.0211 3.257309       12.86664  
1 1 1 11  -3  5  o 58.279  1.7348 34.014  2.0211  33.592  2.8097  34.467  2.9094  57.905  2.4261 58.652  2.4802 -0.7463226     3.469530  
1 1 1 11  -3  6  o 33.049  1.4431 10.930  0.9539  10.930  0.9539  ?       ?       33.049  1.4431 ?       ?      ?              ?         
1 1 1 11  -3  7  o 28.609  1.4619 8.2421  0.8261  8.4954  1.0956  7.9081  1.2578  29.126  1.8808 28.092  2.2386 1.033361       2.923881  
1 1 1 11  -3  8  o 117.817 3.5093 140.471 8.2691  140.546 11.679  140.396 11.709  117.850 4.9551 117.783 4.9707 0.6711578E-01  7.018617  
1 1 1 11  -3  9  o 45.898  1.3590 20.975  1.2410  22.365  1.8734  19.889  1.6567  47.241  1.9828 44.555  1.8591 2.686047       2.718069  
1 1 1 11  -3  10 o 42.047  1.2443 17.663  1.0439  18.396  1.5415  17.042  1.4187  42.849  1.7987 41.246  1.7198 1.603428       2.488568  
1 1 1 11  -3  11 o 61.917  1.8310 38.022  2.2451  41.768  3.4811  35.354  2.9376  64.485  2.6992 59.349  2.4749 5.136093       3.662044  
1 1 1 11  -2  0  o 278.451 8.3709 794.539 46.602  806.735 66.967  783.088 64.892  280.463 11.939 276.438 11.737 4.025452       16.74184  
1 1 1 11  -2  1  o 97.517  3.5464 95.079  6.4730  94.182  7.8558  96.976  11.424  96.889  4.0540 98.146  5.8200 -1.256836      7.092753  
1 1 1 11  -2  2  f 93.243  3.9033 87.483  7.2761  86.003  10.117  89.069  10.472  92.431  5.4728 94.054  5.5671 -1.622261      7.806617  
1 1 1 11  -2  3  o 104.117 3.7657 109.575 7.4399  110.519 9.1958  107.786 12.658  104.884 4.3838 103.351 6.1240 1.532509       7.531345  
1 1 1 11  -2  4  o 118.747 3.5144 141.510 8.3258  148.283 12.309  135.799 11.304  121.340 5.0721 116.153 4.8660 5.187531       7.028822  
1 1 1 11  -2  5  o 80.543  2.3817 64.916  3.8276  68.002  5.6517  62.302  5.2023  82.300  3.4336 78.787  3.3015 3.513374       4.763338  
1 1 1 11  -2  6  o 71.319  2.1130 50.962  3.0105  52.481  4.3867  49.610  4.1390  72.318  3.0329 70.320  2.9430 1.998627       4.226055  
1 1 1 11  -2  7  f 145.666 6.2545 217.972 18.123  233.484 27.390  205.892 24.171  150.090 9.1247 141.243 8.5567 8.847198       12.50902  
1 1 1 11  -2  8  o 44.965  1.6763 19.439  1.3512  22.170  2.6390  18.468  1.5731  46.991  2.8079 42.938  1.8318 4.053116       3.352624  
1 1 1 11  -2  9  o 37.614  1.1371 14.165  0.8553  14.472  1.2207  13.868  1.1988  38.015  1.6056 37.213  1.6107 0.8017540      2.274264  
1 1 1 11  -2  10 f 99.246  2.9524 99.286  5.8508  103.297 8.5765  95.794  8.0020  101.101 4.2415 97.391  4.1082 3.709465       5.904892  
1 1 1 11  -2  11 o 49.751  1.4756 24.750  1.4641  25.778  2.1693  23.891  1.9840  50.692  2.1397 48.809  2.0324 1.882614       2.951124  
1 1 1 11  -2  12 o 17.344  0.5626 2.6674  0.1749  3.8156  0.3551  2.2997  0.2010  19.526  0.9094 15.162  0.6627 4.364081       1.125287  
1 1 1 11  -1  0  o 111.333 3.2955 124.404 7.3348  126.726 10.564  122.244 10.192  112.330 4.7023 110.335 4.6185 1.995697       6.591082  
1 1 1 11  -1  1  o 90.995  3.7962 83.057  6.9088  83.057  6.9088  ?       ?       90.995  3.7962 ?       ?      ?              ?         
1 1 1 11  -1  2  o 94.961  3.4244 91.243  6.1991  88.746  10.416  92.613  7.7142  93.867  5.5481 96.054  4.0155 -2.187210      6.848758  
1 1 1 11  -1  3  o 98.288  4.1135 97.369  8.0810  99.557  11.682  95.362  11.190  99.336  5.8802 97.239  5.7539 2.097244       8.227015  
1 1 1 11  -1  4  o 82.788  2.4502 68.277  4.0341  73.512  6.1100  64.231  5.3712  85.571  3.5701 80.006  3.3568 5.565674       4.900390  
1 1 1 11  -1  5  o 43.749  1.3167 19.129  1.1508  19.887  1.6761  18.454  1.5829  44.566  1.8804 42.931  1.8435 1.634903       2.633360  
1 1 1 11  -1  6  o 72.357  2.1452 51.829  3.0720  57.422  4.7798  47.893  4.0098  75.627  3.1601 69.088  2.9019 6.538239       4.290411  
1 1 1 11  -1  7  o 63.745  2.2794 41.490  2.8579  46.231  3.8641  35.765  4.2461  67.864  2.8469 59.625  3.5607 8.238449       4.558863  
1 1 1 11  -1  8  o 29.569  1.3723 8.3062  0.7756  7.3369  0.9447  10.311  1.3586  27.065  1.7453 32.072  2.1181 -5.007301      2.744530  
1 1 1 11  -1  9  o 102.557 3.0429 106.317 6.2408  107.342 8.9052  105.327 8.7485  103.038 4.3213 102.075 4.2853 0.9627228      6.085880  
1 1 1 11  -1  10 o 57.969  1.7153 33.633  1.9849  35.071  2.9174  32.393  2.7084  59.116  2.4675 56.821  2.3832 2.294933       3.430545  
1 1 1 11  -1  11 f 35.773  1.0807 12.822  0.7732  12.880  1.0882  12.762  1.0987  35.856  1.5175 35.691  1.5393 0.1652832      2.161490  
1 1 1 11  -1  12 o 46.487  1.3837 21.509  1.2781  23.291  1.9463  20.157  1.6947  48.160  2.0206 44.814  1.8908 3.345806       2.767316  
1 1 1 11  -1  13 o 72.824  3.1158 52.343  4.3968  63.091  7.4071  46.495  5.4636  78.223  4.7346 67.424  4.0516 10.79896       6.231534  
1 1 1 11  0   0  f 88.461  2.6132 78.047  4.6035  83.042  6.9069  74.056  6.1750  90.986  3.7956 85.936  3.5928 5.049866       5.226356  
1 1 1 11  0   1  o 128.386 4.6306 168.215 11.405  172.982 14.359  160.066 18.774  131.066 5.4778 125.705 7.4674 5.361305       9.261140  
1 1 1 11  0   2  o 7.8241  1.7081 0.6370  0.2599  0.6370  0.2599  ?       ?       7.8241  1.7081 ?       ?      ?              ?         
1 1 1 11  0   3  o 192.679 8.3151 385.427 31.994  399.278 46.826  373.299 43.817  195.793 11.958 189.566 11.557 6.227127       16.63010  
1 1 1 11  0   4  o 127.908 5.4112 166.885 13.840  168.779 19.782  165.068 19.371  128.606 7.6911 127.209 7.6138 1.396263       10.82233  
1 1 1 11  0   5  o 99.198  2.9403 98.847  5.8241  102.494 8.5334  95.667  7.9685  100.896 4.2288 97.500  4.0864 3.396240       5.880600  
1 1 1 11  0   6  o 123.979 3.6863 155.222 9.1253  161.031 13.378  150.168 12.479  126.118 5.3037 121.841 5.1211 4.277481       7.372593  
1 1 1 11  0   7  o 73.743  2.1783 54.439  3.2035  57.226  4.7528  52.119  4.3366  75.458  3.1493 72.028  3.0104 3.430069       4.356629  
1 1 1 11  0   8  o 131.688 3.9374 174.863 10.297  189.246 15.726  164.068 13.624  136.305 5.7685 127.072 5.3606 9.232346       7.874799  
1 1 1 11  0   9  o 51.048  2.1577 26.118  2.1979  27.406  3.2449  25.026  2.9875  52.202  3.1080 49.894  2.9939 2.307865       4.315439  
1 1 1 11  0   10 o 64.347  2.3525 40.965  2.7844  43.599  5.1239  39.862  3.3169  65.702  3.8994 62.993  2.6327 2.708702       4.704910  
1 1 1 11  0   11 o 38.990  1.1671 15.233  0.9098  15.532  1.3073  14.952  1.2669  39.361  1.6607 38.620  1.6402 0.7408333      2.334146  
1 1 1 11  0   12 o 29.032  1.2824 0.0000  0.0000  ?       ?       8.4441  0.7446  ?       ?      29.032  1.2824 ?              ?         
1 1 1 11  0   13 o 44.352  1.3294 19.617  1.1713  21.218  1.7852  18.406  1.5521  45.919  1.9439 42.785  1.8139 3.133377       2.658746  
1 1 1 11  0   14 o 39.512  1.1847 15.493  0.9262  17.161  1.4425  14.322  1.2082  41.286  1.7469 37.738  1.6008 3.548267       2.369452  
1 1 1 11  1   0  o 84.300  2.4894 71.213  4.1944  72.833  6.0662  69.729  5.8059  85.215  3.5594 83.384  3.4814 1.830421       4.978870  
1 1 1 11  1   1  f 71.354  2.1164 50.237  2.9844  56.078  4.6753  46.220  3.8771  74.793  3.1255 67.915  2.8544 6.877274       4.232758  
1 1 1 11  1   2  o 61.174  1.8142 37.351  2.2135  39.344  3.2818  35.687  2.9980  62.663  2.6186 59.685  2.5116 2.978966       3.628339  
1 1 1 11  1   3  o 114.098 3.3789 130.665 7.6862  137.574 11.430  124.962 10.385  116.819 4.8921 111.377 4.6621 5.442451       6.757832  
1 1 1 11  1   4  o 176.834 6.6002 320.315 21.723  329.894 38.718  315.914 26.242  177.743 10.891 175.925 7.4584 1.817596       13.20044  
1 1 1 11  1   5  o 44.342  1.8521 19.127  1.6036  22.429  2.6350  17.185  2.0210  47.282  2.7865 41.402  2.4407 5.879318       3.704217  
1 1 1 11  1   6  o 125.373 3.7334 158.368 9.3170  168.876 14.021  150.059 12.468  129.025 5.4336 121.722 5.1213 7.303642       7.466726  
1 1 1 11  1   7  o 56.469  1.6728 31.770  1.8796  34.039  2.8359  29.992  2.5102  58.250  2.4342 54.688  2.2950 3.562168       3.345555  
1 1 1 11  1   8  o 31.798  0.9689 10.053  0.6134  10.841  0.9228  9.4291  0.8210  32.906  1.4021 30.690  1.3375 2.215126       1.937778  
1 1 1 11  1   9  o 67.234  1.9885 45.297  2.6685  47.171  3.9268  43.689  3.6375  68.516  2.8656 65.951  2.7577 2.565285       3.977002  
1 1 1 11  1   10 o 68.673  2.0367 47.270  2.7880  49.917  4.1526  45.098  3.7618  70.404  2.9491 66.941  2.8098 3.463226       4.073367  
1 1 1 11  1   11 o 26.802  1.2329 7.2014  0.6593  7.1457  0.9004  7.2659  0.9681  26.692  1.6866 26.911  1.7988 -0.2181835     2.465815  
1 1 1 11  1   12 o 57.697  1.7159 33.280  1.9672  35.937  2.9944  31.262  2.6092  59.690  2.5083 55.703  2.3421 3.987194       3.431747  
1 1 1 11  1   13 o 58.788  1.7541 34.818  2.0557  36.663  3.0586  33.298  2.7762  60.185  2.5410 57.390  2.4188 2.795540       3.508128  
1 1 1 11  1   14 o 42.043  1.2620 17.752  1.0578  18.690  1.5738  16.979  1.4286  43.044  1.8281 41.042  1.7404 2.001911       2.524082  
1 1 1 11  1   15 o 36.040  1.0896 12.851  0.7739  14.480  1.2271  11.775  0.9972  37.887  1.6195 34.193  1.4582 3.694199       2.179243  
1 1 1 11  2   0  f 97.430  2.8803 95.287  5.6099  97.042  8.0819  93.656  7.7932  98.291  4.1112 96.569  4.0351 1.722084       5.760515  
1 1 1 11  2   1  o 213.576 6.4248 465.126 27.339  491.967 40.864  443.378 36.783  218.987 9.3303 208.164 8.8352 10.82364       12.84968  
1 1 1 11  2   2  o 104.361 3.0868 109.610 6.4424  110.566 9.1789  108.682 9.0444  104.807 4.3789 103.915 4.3518 0.8925858      6.173623  
1 1 1 11  2   3  o 330.950 10.516 1176.23 69.170  1266.98 105.078 1106.83 91.885  341.223 15.397 320.678 14.327 20.54572       21.03171  
1 1 1 11  2   4  f 61.646  1.8378 38.094  2.2654  37.392  3.1650  38.832  3.2439  61.064  2.5915 62.228  2.6065 -1.163780      3.675568  
1 1 1 11  2   5  o 74.317  2.2011 55.229  3.2603  58.475  4.8614  52.575  4.3953  76.285  3.1863 72.350  3.0376 3.934952       4.402214  
1 1 1 11  2   6  o 112.173 4.7602 128.833 10.679  128.037 15.006  129.650 15.200  111.831 6.7093 112.516 6.7545 -0.6847839     9.520446  
1 1 1 11  2   7  o 21.647  0.9231 4.6786  0.3990  4.4881  0.5458  4.8972  0.5848  21.175  1.2888 22.118  1.3219 -0.9433270     1.846156  
1 1 1 11  2   8  o 38.624  1.1562 14.896  0.8911  15.582  1.3150  14.315  1.2118  39.442  1.6670 37.806  1.6026 1.635288       2.312417  
1 1 1 11  2   9  o 55.061  1.6320 30.135  1.7835  32.789  2.7327  28.166  2.3541  57.144  2.3911 52.978  2.2218 4.166267       3.263954  
1 1 1 11  2   10 o 56.214  1.6661 31.724  1.8712  32.660  2.7227  30.887  2.5758  56.994  2.3886 55.433  2.3234 1.561237       3.332181  
1 1 1 11  2   11 o 45.276  1.3491 20.487  1.2169  21.687  1.8201  19.517  1.6364  46.464  1.9586 44.088  1.8558 2.375992       2.698232  
1 1 1 11  2   12 o 75.070  2.2450 57.107  3.3601  60.069  4.9960  54.662  4.5404  76.809  3.2522 73.332  3.0958 3.476974       4.490065  
1 1 1 11  2   13 o 48.049  2.0523 23.502  1.9707  24.195  2.8576  22.872  2.7213  48.715  2.9330 47.383  2.8716 1.331886       4.104681  
1 1 1 11  2   14 o 23.148  0.7830 5.3846  0.3609  5.3030  0.5339  5.4532  0.4897  22.983  1.1615 23.314  1.0503 -0.3314896     1.565906  
1 1 1 11  2   15 o 43.771  1.9177 19.434  1.6788  19.434  1.6788  ?       ?       43.771  1.9177 ?       ?      ?              ?         
1 1 1 11  2   16 o 8.4768  1.1245 0.7230  0.1906  0.7230  0.1906  ?       ?       8.4768  1.1245 ?       ?      ?              ?         
1 1 1 11  2   17 o 26.937  0.8292 7.3194  0.4466  7.4210  0.6395  7.2226  0.6241  27.119  1.1791 26.756  1.1662 0.3623199      1.658363  
1 1 1 11  3   0  o 39.901  1.2089 15.727  0.9559  17.466  1.4780  14.476  1.2534  41.771  1.7692 38.031  1.6479 3.740154       2.417717  
1 1 1 11  3   1  o 79.219  2.3405 62.685  3.6936  66.413  5.5266  59.676  4.9655  81.328  3.3977 77.109  3.2198 4.219139       4.680986  
1 1 1 11  3   2  o 65.201  1.9256 42.540  2.5069  44.150  3.6743  41.138  3.4290  66.350  2.7689 64.053  2.6767 2.296997       3.851201  
1 1 1 11  3   3  o 48.017  1.4579 22.800  1.3869  25.226  2.1471  21.063  1.8168  50.178  2.1395 45.856  1.9809 4.321529       2.915754  
1 1 1 11  3   4  o 14.763  0.5831 2.1164  0.1695  2.5808  0.2698  1.8134  0.2179  16.062  0.8399 13.464  0.8091 2.597988       1.166237  
1 1 1 11  3   5  o 156.311 4.6990 248.449 14.619  265.326 22.018  235.144 19.550  160.923 6.8413 151.699 6.4435 9.223587       9.397986  
1 1 1 11  3   6  o 34.892  1.0495 12.190  0.7324  12.230  1.0372  12.150  1.0344  34.950  1.4838 34.834  1.4847 0.1154366      2.099078  
1 1 1 11  3   7  o 104.671 3.1097 110.018 6.4734  118.040 9.7989  103.805 8.6231  107.995 4.5367 101.347 4.2542 6.647903       6.219362  
1 1 1 11  3   8  o 39.131  1.4147 15.576  1.0811  14.207  1.6805  16.542  1.4121  37.631  2.2329 40.632  1.7377 -3.000813      2.829416  
1 1 1 11  3   9  o 66.856  2.8153 45.288  3.7612  46.414  5.4555  44.268  5.1925  67.635  4.0330 66.077  3.9291 1.557892       5.630526  
1 1 1 11  3   10 o 47.416  1.7110 22.885  1.5627  23.645  1.9800  21.630  2.5446  48.516  2.0406 46.316  2.7470 2.199238       3.421975  
1 1 1 11  3   11 o 14.364  0.8705 0.0000  0.0000  ?       ?       2.0657  0.2501  ?       ?      14.364  0.8705 ?              ?         
1 1 1 11  3   12 o 30.750  1.3314 0.0000  0.0000  ?       ?       9.4890  0.8188  ?       ?      30.750  1.3314 ?              ?         
1 1 1 11  3   13 o 48.196  1.4463 23.491  1.3939  23.691  1.9940  23.300  1.9492  48.392  2.0602 47.999  2.0305 0.3932304      2.892649  
1 1 1 11  3   14 o 53.229  2.2622 0.0000  0.0000  ?       ?       28.842  2.4083  ?       ?      53.229  2.2622 ?              ?         
1 1 1 11  3   15 o 29.240  1.1435 8.3827  0.6097  8.0165  0.7191  9.3184  1.1497  28.207  1.2748 30.272  1.8989 -2.065639      2.287089  
1 1 1 11  3   16 o 3.5656  1.5597 -0.0439 0.2111  -0.0439 0.2111  ?       ?       3.5656  1.5597 ?       ?      ?              ?         
1 1 1 11  3   17 o 17.043  0.6374 2.8622  0.2132  3.2172  0.3431  2.6389  0.2721  17.880  0.9594 16.206  0.8396 1.674484       1.274889  
1 1 1 11  3   18 o 16.989  0.9183 2.9062  0.3120  2.9062  0.3120  ?       ?       16.989  0.9183 ?       ?      ?              ?         
1 1 1 11  3   19 f 32.966  2.0496 11.351  1.3514  11.351  1.3514  ?       ?       32.966  2.0496 ?       ?      ?              ?         
1 1 1 11  4   0  o 32.587  1.4049 10.627  0.9156  10.627  0.9156  ?       ?       32.587  1.4049 ?       ?      ?              ?         
1 1 1 11  4   1  o 73.757  2.1825 54.275  3.2042  57.875  4.8230  51.430  4.2872  75.926  3.1762 71.589  2.9943 4.336754       4.365057  
1 1 1 11  4   2  o 72.704  2.1495 52.704  3.1086  56.496  4.7008  49.756  4.1442  75.003  3.1337 70.405  2.9431 4.598297       4.299077  
1 1 1 11  4   3  o 108.581 3.2247 118.571 6.9793  125.241 10.399  113.104 9.4145  111.321 4.6708 105.841 4.4474 5.479774       6.449489  
1 1 1 11  4   4  o 141.389 4.2292 203.159 11.934  211.638 17.573  195.901 16.259  144.068 6.0990 138.711 5.8607 5.357422       8.458483  
1 1 1 11  4   5  o 54.465  1.6128 29.635  1.7515  31.219  2.6020  28.323  2.3683  55.786  2.3321 53.144  2.2282 2.642483       3.225511  
1 1 1 11  4   6  o 152.589 4.5923 237.480 13.961  251.400 20.869  226.204 18.783  156.517 6.6668 148.660 6.3174 7.856430       9.184587  
1 1 1 11  4   7  o 119.625 3.5719 144.984 8.5257  151.697 12.587  139.292 11.589  122.137 5.1528 117.112 4.9479 5.024567       7.143710  
1 1 1 11  4   8  o 13.376  0.5828 1.6141  0.1462  2.3369  0.2708  1.3165  0.1737  15.282  0.8861 11.471  0.7573 3.810549       1.165605  
1 1 1 11  4   9  o 41.828  1.2477 17.542  1.0432  17.889  1.5056  17.222  1.4468  42.224  1.7829 41.432  1.7460 0.7919884      2.495406  
1 1 1 11  4   10 o 14.893  0.6137 2.0985  0.1751  2.6507  0.3055  1.8284  0.2137  16.271  0.9389 13.516  0.7905 2.754822       1.227372  
1 1 1 11  4   11 o 36.110  1.3766 12.393  0.8661  14.659  1.7822  11.693  0.9909  38.093  2.3392 34.127  1.4518 3.966015       2.753163  
1 1 1 11  4   12 o 31.235  1.3733 9.8561  0.8570  9.7056  1.2344  9.9961  1.1908  30.998  1.9911 31.473  1.8918 -0.4757004     2.746505  
1 1 1 11  4   13 o 38.619  1.4205 15.203  1.0511  15.458  1.3170  14.756  1.7443  39.141  1.6824 38.097  2.2893 1.044151       2.840996  
1 1 1 11  4   14 o 12.089  0.8192 0.0000  0.0000  ?       ?       1.4657  0.1981  ?       ?      12.089  0.8192 ?              ?         
1 1 1 11  4   15 o 25.250  0.8143 6.4194  0.4111  6.2266  0.5809  6.6128  0.5818  24.868  1.1680 25.632  1.1348 -0.7644539     1.628528  
1 1 1 11  4   16 f 18.267  0.6744 3.3160  0.2423  3.5747  0.3847  3.1460  0.3119  18.842  1.0208 17.692  0.8815 1.150673       1.348718  
1 1 1 11  4   17 o 24.688  0.8049 6.1072  0.3938  6.5259  0.6063  5.8017  0.5180  25.401  1.1935 23.975  1.0802 1.426382       1.609757  
1 1 1 11  4   18 o 25.435  1.1449 6.5808  0.5778  6.2324  0.7628  7.0497  0.8850  24.680  1.5454 26.190  1.6897 -1.510250      2.289843  
1 1 1 11  4   19 o 17.204  0.6474 2.9596  0.2197  3.1836  0.3451  2.8069  0.2849  17.733  0.9730 16.675  0.8544 1.058907       1.294881  
1 1 1 11  4   20 o 6.6041  1.1471 0.4625  0.1493  0.4029  0.1956  0.5457  0.2312  6.1105  1.5865 7.0976  1.6571 -0.9870343     2.294161  
1 1 1 11  5   0  o 53.754  3.1984 29.020  3.4385  29.020  3.4385  ?       ?       53.754  3.1984 ?       ?      ?              ?         
1 1 1 11  5   1  o 77.401  2.2902 60.000  3.5363  62.949  5.2313  57.518  4.7989  79.140  3.3051 75.663  3.1712 3.476089       4.580402  
1 1 1 11  5   2  o 102.361 3.0357 105.022 6.1810  112.594 9.3463  99.136  8.2402  105.588 4.4258 99.135  4.1561 6.453735       6.071312  
1 1 1 11  5   3  o 58.274  1.7263 33.981  2.0079  35.370  2.9555  32.790  2.7362  59.373  2.4890 57.174  2.3929 2.199020       3.452633  
1 1 1 11  5   4  o 21.727  0.7074 4.7218  0.3073  4.6436  0.4296  4.8037  0.4398  21.543  0.9971 21.911  1.0036 -0.3682537     1.414724  
1 1 1 11  5   5  o 112.210 3.3384 127.475 7.4884  130.057 10.795  125.081 10.396  113.291 4.7644 111.129 4.6775 2.161957       6.676755  
1 1 1 11  5   6  o 128.104 3.8325 166.940 9.8075  172.338 14.300  162.145 13.476  130.022 5.4991 126.187 5.3398 3.834915       7.665092  
1 1 1 11  5   7  o 25.747  0.8089 6.6232  0.4160  6.8788  0.6079  6.3981  0.5704  26.212  1.1595 25.281  1.1282 0.9316730      1.617817  
1 1 1 11  5   8  o 58.153  1.7273 33.885  2.0022  35.698  2.9825  32.398  2.7013  59.554  2.5041 56.752  2.3800 2.801815       3.454644  
1 1 1 11  5   9  o 28.288  0.8726 7.9419  0.4899  8.6209  0.7503  7.4371  0.6469  29.330  1.2791 27.246  1.1872 2.083981       1.745146  
1 1 1 11  5   10 o 18.137  0.8968 0.0000  0.0000  ?       ?       3.2944  0.3253  ?       ?      18.137  0.8968 ?              ?         
1 1 1 11  5   12 o 26.438  0.8368 7.0104  0.4417  7.1592  0.6465  6.8802  0.6049  26.698  1.2107 26.178  1.1554 0.5202866      1.673509  
1 1 1 11  5   13 o 21.521  0.7267 4.6552  0.3123  4.5576  0.4514  4.7448  0.4327  21.302  1.0595 21.740  0.9950 -0.4385223     1.453471  
1 1 1 11  5   14 o 3.1740  0.9741 -0.0331 0.1171  -0.1226 0.1827  0.0293  0.1526  2.9918  1.3648 3.3562  1.3903 -0.3644121     1.948258  
1 1 1 11  5   15 o 11.380  1.4146 1.9456  0.2265  0.5647  0.5163  2.2749  0.2521  7.7106  2.7024 15.049  0.8376 -7.338272      2.829195  
1 1 1 11  5   16 o 26.926  1.2767 7.3803  0.6747  7.6838  1.0706  7.1804  0.8689  27.324  1.9591 26.527  1.6378 0.7968903      2.553473  
1 1 1 11  5   17 o 17.625  0.7581 3.0417  0.2626  3.9673  0.4116  2.4066  0.3409  19.821  1.0383 15.428  1.1050 4.393253       1.516221  
1 1 1 11  5   19 o 12.226  0.6420 1.4683  0.1501  1.6704  0.2592  1.3662  0.1842  12.822  1.0108 11.631  0.7917 1.190340       1.283979  
1 1 1 11  5   20 o 7.8066  1.1414 0.6760  0.1902  1.1827  0.2702  0.1786  0.2677  10.719  1.2603 4.8940  1.9033 5.825267       2.282773  
1 1 1 11  5   21 f 6.8725  1.0583 0.4402  0.1509  0.1798  0.1879  0.9135  0.2534  4.4260  1.6223 9.3191  1.3594 -4.893047      2.116524  
1 1 1 11  5   22 o 4.0914  1.9020 0.0000  0.0000  ?       ?       -0.2380 0.3759  ?       ?      4.0914  1.9020 ?              ?         
1 1 1 11  6   0  o 71.447  2.1122 51.121  3.0113  53.461  4.4438  49.135  4.0949  72.948  3.0459 69.946  2.9272 3.001610       4.224439  
1 1 1 11  6   1  o 55.640  2.3474 30.767  2.5881  33.812  4.0017  28.576  3.3933  57.966  3.4517 53.314  3.1824 4.651844       4.694883  
1 1 1 11  6   2  o 90.170  3.8161 81.021  6.7761  91.731  10.779  74.023  8.7133  94.924  5.6775 85.416  5.1005 9.507179       7.632128  
1 1 1 11  6   3  o 77.825  3.2806 61.134  5.0925  64.164  7.5434  58.597  6.9029  79.568  4.7402 76.081  4.5365 3.487450       6.561229  
1 1 1 11  6   4  o 45.006  1.3381 20.239  1.2018  21.164  1.7713  19.450  1.6361  45.955  1.9272 44.058  1.8567 1.896683       2.676099  
1 1 1 11  6   5  o 71.658  2.1200 51.381  3.0255  54.600  4.5375  48.805  4.0596  73.656  3.0802 69.661  2.9139 3.994934       4.240072  
1 1 1 11  6   6  o 43.582  1.2973 19.045  1.1305  19.260  1.6192  18.840  1.5791  43.821  1.8475 43.342  1.8216 0.4789047      2.594571  
1 1 1 11  6   7  o 51.550  1.5370 26.660  1.5822  27.468  2.3154  25.953  2.1670  52.276  2.2146 50.823  2.1319 1.453220       3.074015  
1 1 1 11  6   8  o 28.591  0.8808 7.9490  0.4924  9.3333  0.8058  7.1241  0.6220  30.515  1.3202 26.667  1.1662 3.848238       1.761554  
1 1 1 11  6   9  o 10.398  0.7128 1.1418  0.1404  0.8249  0.2153  1.3765  0.1853  9.0709  1.1867 11.726  0.7901 -2.655009      1.425641  
1 1 1 11  6   10 o 60.197  1.8135 36.518  2.1691  39.072  3.2996  34.575  2.8785  62.003  2.6608 58.392  2.4648 3.610756       3.627010  
1 1 1 11  6   11 o 27.658  0.8652 7.6618  0.4772  7.9458  0.7076  7.4250  0.6462  28.123  1.2581 27.193  1.1881 0.9305229      1.730437  
1 1 1 11  6   12 o 16.423  0.6470 2.7150  0.2113  2.6088  0.3125  2.8044  0.2868  16.124  0.9691 16.723  0.8574 -0.5997066     1.293981  
1 1 1 11  6   13 o 3.8179  1.9014 -1.4667 0.5789  -1.4667 0.5789  ?       ?       3.8179  1.9014 ?       ?      ?              ?         
1 1 1 11  6   14 o 14.227  0.6549 2.0127  0.1819  2.1335  0.2946  1.9382  0.2313  14.561  1.0115 13.892  0.8323 0.6687517      1.309868  
1 1 1 11  6   15 o 34.903  1.3223 12.565  0.8836  12.798  1.1073  12.158  1.4659  35.476  1.5606 34.330  2.1350 1.145283       2.644603  
1 1 1 11  6   16 o 13.568  0.8181 0.0000  0.0000  ?       ?       1.8508  0.2220  ?       ?      13.568  0.8181 ?              ?         
1 1 1 11  6   17 o 17.480  0.6980 3.1029  0.2398  2.9917  0.3719  3.1820  0.3136  17.193  1.0815 17.767  0.8827 -0.5739403     1.395986  
1 1 1 11  6   18 o 5.7909  1.3665 0.0000  0.0000  ?       ?       0.3577  0.1559  ?       ?      5.7909  1.3665 ?              ?         
1 1 1 11  6   19 o 9.9160  1.4844 1.1840  0.2265  0.8762  0.5344  1.2513  0.2500  8.7611  2.7458 11.071  1.1292 -2.309913      2.968876  
1 1 1 11  6   20 o 12.076  0.6595 1.5064  0.1552  1.4144  0.2445  1.5686  0.2010  11.732  1.0419 12.421  0.8090 -0.6893396     1.319094  
1 1 1 11  6   21 o 15.444  0.6522 2.2802  0.1910  2.9549  0.3424  1.9755  0.2302  16.960  1.0095 13.929  0.8262 3.031814       1.304488  
1 1 1 11  6   22 o 8.1616  1.8413 0.0000  0.0000  ?       ?       0.7651  0.2934  ?       ?      8.1616  1.8413 ?              ?         
1 1 1 11  7   0  o 38.136  1.1461 13.999  0.8485  16.918  1.4229  12.388  1.0570  41.097  1.7311 35.174  1.5026 5.923702       2.292258  
1 1 1 11  7   1  o 108.696 3.2356 119.338 7.0214  124.114 10.308  115.203 9.5905  110.697 4.6559 106.695 4.4943 4.001434       6.471216  
1 1 1 11  7   2  o 71.058  2.1010 50.556  2.9767  53.204  4.4240  48.365  4.0237  72.743  3.0409 69.373  2.9001 3.369591       4.202047  
1 1 1 11  7   3  o 52.903  1.5716 28.053  1.6622  28.622  2.3923  27.522  2.3111  53.419  2.2392 52.386  2.2058 1.033440       3.143179  
1 1 1 11  7   4  o 59.622  1.7670 35.327  2.0890  38.595  3.2179  32.947  2.7465  61.968  2.5964 57.276  2.3976 4.692089       3.534049  
1 1 1 11  7   5  o 55.703  1.6514 31.144  1.8378  30.372  2.5296  32.007  2.6746  54.977  2.3006 56.429  2.3698 -1.452583      3.302871  
1 1 1 11  7   6  o 60.029  2.5352 36.421  3.0365  38.121  4.4841  34.982  4.1267  61.302  3.6574 58.757  3.5117 2.545029       5.070353  
1 1 1 11  7   7  o 44.720  1.8992 19.749  1.6700  22.614  2.6745  17.919  2.1380  47.296  2.8274 42.145  2.5365 5.150806       3.798416  
1 1 1 11  7   8  o 11.006  1.1210 1.2228  0.2188  2.1388  0.3397  0.5729  0.2861  14.607  1.1627 7.4058  1.9170 7.201073       2.242061  
1 1 1 11  7   9  o 57.689  2.4726 33.950  2.8351  36.580  4.3082  31.941  3.7653  59.590  3.6149 55.788  3.3746 3.801609       4.945272  
1 1 1 11  7   10 o 30.311  0.9345 9.2350  0.5665  9.1477  0.8047  9.3206  0.7975  30.168  1.3337 30.454  1.3094 -0.2865562     1.869053  
1 1 1 11  7   11 o 12.013  0.8146 0.0000  0.0000  ?       ?       1.4466  0.1957  ?       ?      12.013  0.8146 ?              ?         
1 1 1 11  7   13 o 15.755  0.7160 2.4677  0.2144  2.5906  0.3693  2.4052  0.2634  16.034  1.1517 15.477  0.8508 0.5575991      1.431922  
1 1 1 11  7   14 f 26.356  0.8546 7.0213  0.4496  6.8908  0.6528  7.1390  0.6202  26.114  1.2499 26.598  1.1658 -0.4841938     1.709207  
1 1 1 11  7   15 o 11.353  0.8965 0.0000  0.0000  ?       ?       1.2971  0.2036  ?       ?      11.353  0.8965 ?              ?         
1 1 1 11  7   16 o 18.084  0.6796 3.2099  0.2388  3.6748  0.3970  2.9461  0.2990  19.069  1.0409 17.100  0.8742 1.968399       1.359257  
1 1 1 11  7   17 o 11.700  1.0630 1.3895  0.2487  1.3895  0.2487  ?       ?       11.700  1.0630 ?       ?      ?              ?         
1 1 1 11  7   18 o 14.467  0.6620 2.0062  0.1838  2.5432  0.3194  1.7406  0.2246  15.818  1.0098 13.116  0.8564 2.701829       1.324010  
1 1 1 11  7   19 o 12.234  0.7035 1.5502  0.1686  1.4240  0.2600  1.6418  0.2214  11.767  1.1047 12.701  0.8715 -0.9340239     1.407095  
1 1 1 11  7   20 o 8.3366  1.3766 0.7330  0.2295  0.7330  0.2295  ?       ?       8.3366  1.3766 ?       ?      ?              ?         
1 1 1 11  7   21 o 4.4295  2.1160 -0.4817 0.5224  -0.4817 0.5224  ?       ?       4.4295  2.1160 ?       ?      ?              ?         
1 1 1 11  7   22 o 5.8060  1.5294 0.0000  0.0000  ?       ?       0.3795  0.1801  ?       ?      5.8060  1.5294 ?              ?         
1 1 1 11  8   0  o 99.927  2.9629 100.707 5.9133  104.125 8.6414  97.697  8.1092  101.502 4.2568 98.352  4.1225 3.150436       5.925815  
1 1 1 11  8   1  o 79.423  2.3495 63.198  3.7186  66.809  5.5494  60.254  5.0098  81.460  3.4062 77.386  3.2369 4.073967       4.698917  
1 1 1 11  8   2  o 38.404  1.1490 14.705  0.8795  15.603  1.3112  13.971  1.1860  39.463  1.6613 37.346  1.5878 2.117008       2.298050  
1 1 1 11  8   3  o 106.859 3.1897 116.022 6.8105  119.160 9.8921  113.193 9.3906  108.207 4.5709 105.511 4.4501 2.696182       6.379339  
1 1 1 11  8   4  o 65.297  1.9385 42.946  2.5313  42.554  3.5460  43.353  3.6145  64.995  2.7279 65.598  2.7550 -0.6025620     3.877035  
1 1 1 11  8   5  f 43.783  1.3075 19.208  1.1434  19.919  1.6694  18.580  1.5694  44.542  1.8739 43.023  1.8238 1.518467       2.614964  
1 1 1 11  8   6  o 13.566  0.6183 1.8518  0.1665  1.5928  0.2356  2.1100  0.2353  12.612  0.9341 14.519  0.8103 -1.906429      1.236578  
1 1 1 11  8   7  o 21.056  0.7038 4.3730  0.2928  4.8748  0.4589  4.0284  0.3803  22.057  1.0403 20.054  0.9482 2.002672       1.407623  
1 1 1 11  8   8  o 34.789  1.0696 12.158  0.7439  11.707  1.0357  12.639  1.0691  34.122  1.5177 35.456  1.5076 -1.334263      2.139220  
1 1 1 11  8   9  o 33.565  1.0175 11.315  0.6819  11.650  0.9990  11.023  0.9331  34.025  1.4680 33.105  1.4093 0.9203835      2.034942  
1 1 1 11  8   10 o 17.114  0.6425 2.8300  0.2129  3.3647  0.3591  2.5403  0.2644  18.311  0.9806 15.918  0.8304 2.392650       1.284961  
1 1 1 11  8   11 o 19.563  0.7047 3.7804  0.2704  4.1638  0.4348  3.5386  0.3453  20.351  1.0681 18.774  0.9196 1.577272       1.409457  
1 1 1 11  8   13 o 3.6477  1.1142 -0.0220 0.1491  0.0496  0.1857  -0.1515 0.2499  3.7623  1.5433 3.5331  1.6076 0.2291193      2.228455  
1 1 1 11  8   14 o 4.8125  1.0371 0.1326  0.1561  0.4786  0.2011  -0.3927 0.2478  6.7253  1.5289 2.8996  1.4018 3.825672       2.074270  
1 1 1 11  8   15 o 25.369  1.1414 6.5173  0.5744  7.2377  0.8834  5.9896  0.7561  26.549  1.6638 24.189  1.5630 2.360098       2.282784  
1 1 1 11  8   16 o 13.196  0.8862 1.7860  0.2320  1.8758  0.3141  1.6781  0.3442  13.583  1.1562 12.810  1.3434 0.7724619      1.772414  
1 1 1 11  8   18 o 15.001  0.6850 2.2485  0.2024  2.5422  0.3217  2.0560  0.2604  15.782  1.0192 14.220  0.9156 1.561170       1.370048  
1 1 1 11  8   19 o 7.1335  0.9940 0.5785  0.1385  0.2866  0.1988  0.8537  0.1930  5.1742  1.6809 9.0928  1.0614 -3.918591      1.987990  
1 1 1 11  8   20 o 11.950  0.7138 1.4903  0.1682  1.3238  0.2498  1.6284  0.2276  11.295  1.1059 12.604  0.9028 -1.308372      1.427595  
1 1 1 11  8   21 o 11.157  0.9603 0.0000  0.0000  ?       ?       1.2854  0.2143  ?       ?      11.157  0.9603 ?              ?         
1 1 1 11  8   22 o 4.8545  2.2727 -0.2553 0.5499  -0.2553 0.5499  ?       ?       4.8545  2.2727 ?       ?      ?              ?         
1 1 1 11  9   0  o 32.152  0.9750 10.324  0.6258  10.781  0.9201  9.9304  0.8536  32.812  1.4021 31.492  1.3553 1.320189       1.950079  
1 1 1 11  9   1  o 32.857  1.2057 10.928  0.7642  10.408  1.2433  11.244  0.9689  32.211  1.9299 33.503  1.4460 -1.292339      2.411484  
1 1 1 11  9   2  o 47.612  1.9994 22.634  1.8900  24.518  2.8907  21.227  2.4978  49.314  2.9309 45.911  2.7203 3.403736       3.998781  
1 1 1 11  9   3  o 37.771  1.5903 14.283  1.1971  15.047  1.7854  13.659  1.6136  38.680  2.3080 36.863  2.1886 1.816200       3.180654  
1 1 1 11  9   4  o 62.881  2.6588 40.233  3.3424  40.888  4.8101  39.621  4.6479  63.365  3.7955 62.397  3.7245 0.9683571      5.317669  
1 1 1 11  9   5  o 31.431  1.1573 9.9234  0.6908  9.9234  0.8525  9.9235  1.1787  31.453  1.3552 31.409  1.8764 0.4387665E-01  2.314601  
1 1 1 11  9   6  f 9.6990  0.8954 0.0000  0.0000  ?       ?       0.9422  0.1737  ?       ?      9.6990  0.8954 ?              ?         
1 1 1 11  9   7  o 14.784  0.9261 2.1904  0.2738  2.1904  0.2738  ?       ?       14.784  0.9261 ?       ?      ?              ?         
1 1 1 11  9   8  o 25.251  0.9736 6.5182  0.4834  7.2899  0.6542  5.5902  0.7174  26.940  1.2142 23.562  1.5224 3.378439       1.947266  
1 1 1 11  9   9  f 22.858  1.0259 0.0000  0.0000  ?       ?       5.2456  0.4690  ?       ?      22.858  1.0259 ?              ?         
1 1 1 11  9   10 o 17.822  0.6652 3.1896  0.2364  3.1869  0.3481  3.1918  0.3219  17.812  0.9773 17.831  0.9027 -0.1978493E-01 1.330398  
1 1 1 11  9   11 o 17.962  0.6712 3.2136  0.2397  2.7714  0.3237  3.7505  0.3567  16.603  0.9748 19.320  0.9231 -2.716885      1.342473  
1 1 1 11  9   12 o 4.6850  1.5762 0.0000  0.0000  ?       ?       0.2093  0.1748  ?       ?      4.6850  1.5762 ?              ?         
1 1 1 11  9   14 o 13.760  0.7985 1.8143  0.2062  1.6411  0.2468  2.2146  0.3752  12.753  0.9677 14.767  1.2705 -2.014175      1.597087  
1 1 1 11  9   15 o 8.7481  1.0526 0.0000  0.0000  ?       ?       0.7756  0.1842  ?       ?      8.7481  1.0526 ?              ?         
1 1 1 11  9   16 o 15.010  0.8801 0.0000  0.0000  ?       ?       2.2808  0.2642  ?       ?      15.010  0.8801 ?              ?         
1 1 1 11  9   17 o 19.911  0.9666 0.0000  0.0000  ?       ?       4.0314  0.3849  ?       ?      19.911  0.9666 ?              ?         
1 1 1 11  9   19 o 12.226  0.9706 1.6284  0.2249  2.1505  0.3139  1.0779  0.3223  14.427  1.0879 10.025  1.6076 4.402119       1.941102  
1 1 1 11  9   20 o 14.373  0.9323 2.1197  0.2634  1.8249  0.3368  2.5841  0.4228  13.149  1.2805 15.597  1.3552 -2.448540      1.864518  
1 1 1 11  9   21 o 4.7948  1.0387 -0.0150 0.1473  0.6111  0.2499  -0.3488 0.1824  7.2779  1.7380 2.3117  1.1379 4.966204       2.077384  
1 1 1 11  9   22 o 10.299  3.0693 1.5611  0.6792  1.5611  0.6792  ?       ?       10.299  3.0693 ?       ?      ?              ?         
1 1 1 11  10  0  o 41.204  1.2336 16.982  1.0147  17.768  1.4912  16.305  1.3848  42.088  1.7715 40.321  1.7172 1.766376       2.467194  
1 1 1 11  10  1  o 90.153  2.6860 82.449  4.8392  84.551  7.0141  80.540  6.6850  91.231  3.8441 89.074  3.7525 2.157463       5.372023  
1 1 1 11  10  2  o 41.391  1.2330 17.176  1.0198  17.647  1.4810  16.751  1.4062  41.929  1.7661 40.854  1.7211 1.074677       2.465983  
1 1 1 11  10  3  o 46.242  1.3756 21.393  1.2669  22.721  1.8996  20.329  1.7001  47.520  1.9988 44.964  1.8906 2.556702       2.751235  
1 1 1 11  10  4  o 46.338  1.3839 21.618  1.2824  21.355  1.7989  21.890  1.8288  46.052  1.9531 46.624  1.9612 -0.5723915     2.767837  
1 1 1 11  10  5  o 36.425  1.1064 13.288  0.8032  13.936  1.1968  12.757  1.0835  37.225  1.6075 35.626  1.5207 1.598740       2.212856  
1 1 1 11  10  6  o 34.487  1.0482 11.945  0.7223  11.523  0.9949  12.415  1.0502  33.846  1.4698 35.128  1.4949 -1.281796      2.096391  
1 1 1 11  10  7  o 26.804  0.8426 7.2143  0.4516  7.0085  0.6321  7.4287  0.6453  26.413  1.1966 27.195  1.1865 -0.7812881     1.685140  
1 1 1 11  10  8  f 16.508  0.9179 2.7341  0.3031  2.7341  0.3031  ?       ?       16.508  0.9179 ?       ?      ?              ?         
1 1 1 11  10  9  o 9.9272  1.3282 1.6858  0.2158  -0.1297 0.5608  2.0012  0.2338  5.7312  2.5242 14.123  0.8276 -8.392042      2.656394  
1 1 1 11  10  10 o 6.9598  1.3668 0.5780  0.1650  0.0769  0.5056  0.6378  0.1746  5.9616  2.5038 7.9580  1.0967 -1.996431      2.733503  
1 1 1 11  10  11 o 8.7363  1.0930 0.0000  0.0000  ?       ?       0.7693  0.1910  ?       ?      8.7363  1.0930 ?              ?         
1 1 1 11  10  12 o 10.497  1.5104 1.5715  0.3049  0.2093  0.5906  2.0662  0.3560  6.7089  2.7520 14.286  1.2458 -7.576849      3.020861  
1 1 1 11  10  13 o 8.6005  1.3000 1.0627  0.2686  -0.4752 0.5512  1.5418  0.3076  4.8760  2.2809 12.325  1.2480 -7.448910      2.599973  
1 1 1 11  10  14 o 25.144  1.2965 6.4831  0.6298  6.9367  1.0480  6.2268  0.7879  25.709  2.0383 24.580  1.6027 1.128721       2.592929  
1 1 1 11  10  15 o 6.9919  1.6075 0.5640  0.2403  -0.0075 0.6472  0.6554  0.2588  6.2056  2.7225 7.7781  1.7101 -1.572521      3.215061  
1 1 1 11  10  16 o 3.5679  1.0995 -0.1090 0.1510  -0.2524 0.1930  0.1173  0.2424  2.6752  1.2799 4.4606  1.7881 -1.785431      2.198973  
1 1 1 11  10  17 o 5.8913  0.8952 0.0090  0.1649  -0.5653 0.2088  0.9617  0.2689  2.2180  1.1090 9.5646  1.4057 -7.346580      1.790499  
1 1 1 11  10  18 o 5.6348  1.6115 0.0000  0.0000  ?       ?       0.3494  0.1908  ?       ?      5.6348  1.6115 ?              ?         
1 1 1 11  10  19 o 12.843  1.0134 0.0000  0.0000  ?       ?       1.7062  0.2603  ?       ?      12.843  1.0134 ?              ?         
1 1 1 11  10  20 o 5.4151  1.1783 0.3195  0.1567  0.0983  0.2324  0.5040  0.2123  4.1725  1.7213 6.6577  1.6095 -2.485169      2.356604  
1 1 1 11  10  21 o 8.0485  1.6499 0.7505  0.2564  0.7505  0.2564  ?       ?       8.0485  1.6499 ?       ?      ?              ?         
1 1 1 11  10  22 o 3.8033  1.2942 -0.3458 0.2747  -1.7209 0.6958  -0.0918 0.2990  3.7841  1.9123 3.8224  1.7444 -0.3836727E-01 2.588434  
1 1 1 11  11  0  o 51.269  1.5263 26.306  1.5590  27.963  2.3327  24.969  2.0958  52.713  2.2126 49.826  2.1031 2.887100       3.052667  
1 1 1 11  11  1  o 57.508  1.7096 33.375  1.9663  33.446  2.7854  33.306  2.7760  57.568  2.4193 57.448  2.4161 0.1199226      3.419150  
1 1 1 11  11  2  o 29.379  0.8993 8.5124  0.5219  9.5589  0.8196  7.7984  0.6769  30.869  1.3275 27.889  1.2137 2.979933       1.798684  
1 1 1 11  11  3  o 36.672  1.1040 13.510  0.8093  13.729  1.1663  13.307  1.1239  36.957  1.5779 36.388  1.5444 0.5685730      2.207952  
1 1 1 11  11  4  o 32.710  1.0047 10.635  0.6527  9.7859  0.8632  11.769  0.9975  31.207  1.3831 34.214  1.4578 -3.007502      2.009480  
1 1 1 11  11  5  o 11.953  0.6043 1.4299  0.1436  1.4502  0.2157  1.4137  0.1925  12.028  0.8967 11.878  0.8103 0.1499691      1.208567  
1 1 1 11  11  6  o 47.610  1.4401 22.847  1.3639  24.396  2.0610  21.640  1.8193  49.014  2.1025 46.206  1.9687 2.807922       2.880262  
1 1 1 11  11  7  o 19.838  0.6999 3.9102  0.2734  4.1826  0.4319  3.7280  0.3531  20.403  1.0583 19.274  0.9160 1.129152       1.399711  
1 1 1 11  11  8  o 15.691  0.8325 0.0000  0.0000  ?       ?       2.4704  0.2613  ?       ?      15.691  0.8325 ?              ?         
1 1 1 11  11  9  o 18.938  0.9108 0.0000  0.0000  ?       ?       3.6052  0.3450  ?       ?      18.938  0.9108 ?              ?         
1 1 1 11  11  10 o 15.755  0.8576 0.0000  0.0000  ?       ?       2.4945  0.2702  ?       ?      15.755  0.8576 ?              ?         
1 1 1 11  11  11 o 2.5555  1.2171 0.0000  0.0000  ?       ?       -0.2141 0.1700  ?       ?      2.5555  1.2171 ?              ?         
1 1 1 11  11  12 o 13.416  0.9552 1.8156  0.2563  1.8156  0.2563  ?       ?       13.416  0.9552 ?       ?      ?              ?         
1 1 1 11  11  13 o 21.078  0.7643 4.2162  0.3030  5.3708  0.5521  3.7183  0.3625  22.976  1.2014 19.180  0.9451 3.796417       1.528636  
1 1 1 11  11  14 o 27.510  1.2335 0.0000  0.0000  ?       ?       7.7479  0.6787  ?       ?      27.510  1.2335 ?              ?         
1 1 1 11  11  15 o 12.357  0.9061 0.0000  0.0000  ?       ?       1.5484  0.2239  ?       ?      12.357  0.9061 ?              ?         
1 1 1 11  11  16 o 6.9825  1.6063 0.5382  0.2198  0.5382  0.2198  ?       ?       6.9825  1.6063 ?       ?      ?              ?         
1 1 1 11  11  17 o 6.6046  1.7585 0.4889  0.2365  0.4889  0.2365  ?       ?       6.6046  1.7585 ?       ?      ?              ?         
1 1 1 11  11  18 o 13.251  0.7334 1.7310  0.1894  2.2621  0.3133  1.4252  0.2378  14.764  1.0610 11.738  1.0129 3.026456       1.466853  
1 1 1 11  11  19 o 9.5506  0.8625 0.9733  0.1626  0.8259  0.2347  1.1092  0.2254  8.7985  1.3339 10.303  1.0937 -1.504264      1.724956  
1 1 1 11  11  20 o 13.268  1.5646 1.7449  0.2561  2.8278  0.8018  1.6219  0.2702  14.142  2.9331 12.395  1.0901 1.746727       3.129178  
1 1 1 11  11  21 o 9.6412  3.2759 1.6184  0.7551  1.6184  0.7551  ?       ?       9.6412  3.2759 ?       ?      ?              ?         
1 1 1 11  12  0  f 91.848  2.7759 86.787  5.0990  87.370  7.2570  86.218  7.1661  92.145  3.9378 91.551  3.9137 0.5940933      5.551869  
1 1 1 11  12  2  o 58.244  1.7432 34.442  2.0304  34.694  2.8931  34.197  2.8503  58.451  2.4748 58.038  2.4555 0.4126396      3.486317  
1 1 1 11  12  3  o 16.322  0.8397 0.0000  0.0000  ?       ?       2.6696  0.2741  ?       ?      16.322  0.8397 ?              ?         
1 1 1 11  12  4  o 22.092  1.0459 4.8982  0.4621  4.8982  0.4621  ?       ?       22.092  1.0459 ?       ?      ?              ?         
1 1 1 11  12  5  o 74.747  2.2880 58.152  3.4203  58.332  4.8519  57.975  4.8224  74.857  3.2408 74.637  3.2305 0.2200394      4.575912  
1 1 1 11  12  6  o 25.869  1.1296 0.0000  0.0000  ?       ?       6.7325  0.5844  ?       ?      25.869  1.1296 ?              ?         
1 1 1 11  12  7  o 22.985  1.0315 0.0000  0.0000  ?       ?       5.3123  0.4742  ?       ?      22.985  1.0315 ?              ?         
1 1 1 11  12  8  o 6.5033  0.8325 0.4535  0.1219  -0.0307 0.1703  0.9617  0.1745  3.2253  1.4059 9.7814  0.8919 -6.556129      1.664961  
1 1 1 11  12  9  o 27.698  0.8873 7.7557  0.4903  7.7997  0.7207  7.7178  0.6688  27.761  1.2981 27.636  1.2101 0.1244946      1.774635  
1 1 1 11  12  10 o 16.620  0.8687 0.0000  0.0000  ?       ?       2.7788  0.2888  ?       ?      16.620  0.8687 ?              ?         
1 1 1 11  12  11 o 16.862  0.9159 0.0000  0.0000  ?       ?       2.8665  0.3089  ?       ?      16.862  0.9159 ?              ?         
1 1 1 11  12  12 f 11.891  0.6697 1.4130  0.1583  1.6208  0.2390  1.2504  0.2114  12.661  0.9436 11.120  0.9504 1.541618       1.339308  
1 1 1 11  12  13 o 5.7981  1.6252 0.3607  0.1960  0.3607  0.1960  ?       ?       5.7981  1.6252 ?       ?      ?              ?         
1 1 1 11  12  14 o 12.067  0.7141 1.5066  0.1689  1.1920  0.2427  1.8020  0.2351  10.800  1.1235 13.334  0.8817 -2.533858      1.428178  
1 1 1 11  12  15 f 11.819  0.7471 1.3578  0.1715  1.8112  0.2872  1.1066  0.2138  13.260  1.0828 10.379  1.0297 2.880791       1.494250  
1 1 1 11  12  16 o 4.8755  1.7661 0.2270  0.2221  0.2270  0.2221  ?       ?       4.8755  1.7661 ?       ?      ?              ?         
1 1 1 11  12  17 o 9.0298  1.4160 0.8702  0.2557  0.8702  0.2557  ?       ?       9.0298  1.4160 ?       ?      ?              ?         
1 1 1 11  12  18 o 21.274  0.8007 4.7002  0.3352  4.9786  0.5288  4.5133  0.4333  21.720  1.2174 20.828  1.0402 0.8920250      1.601319  
1 1 1 11  12  19 o 11.403  0.8604 1.3768  0.1915  1.4268  0.3076  1.3452  0.2448  11.498  1.3379 11.309  1.0822 0.1890898      1.720734  
1 1 1 11  12  20 o 4.0705  1.7038 0.0935  0.2328  0.0935  0.2328  ?       ?       4.0705  1.7038 ?       ?      ?              ?         
1 1 1 11  13  0  o 51.871  2.2234 27.588  2.3044  26.930  3.1771  28.318  3.3474  51.238  3.1004 52.504  3.1877 -1.265804      4.446768  
1 1 1 11  13  1  o 20.962  0.9903 4.3848  0.4119  4.1622  0.5439  4.6842  0.6308  20.348  1.3364 21.576  1.4619 -1.227262      1.980649  
1 1 1 11  13  2  o 45.212  1.9421 20.506  1.7271  23.389  2.7608  18.653  2.2138  47.707  2.8935 42.718  2.5912 4.988842       3.884181  
1 1 1 11  13  3  f 22.489  1.0390 5.0991  0.4673  5.2151  0.6637  4.9851  0.6579  22.744  1.4591 22.235  1.4795 0.5095730      2.078003  
1 1 1 11  13  4  o 15.417  0.8494 2.3947  0.2615  2.4405  0.3615  2.3445  0.3786  15.575  1.1606 15.259  1.2407 0.3160114      1.698894  
1 1 1 11  13  5  o 37.122  1.6031 13.834  1.1717  15.765  1.8661  12.578  1.5055  39.169  2.3821 35.076  2.1460 4.093708       3.206208  
1 1 1 11  13  6  o 16.887  0.8641 2.8046  0.2880  3.3941  0.4529  2.4042  0.3732  18.338  1.2349 15.437  1.2089 2.901203       1.728124  
1 1 1 11  13  7  o 13.534  0.8154 1.8344  0.2192  2.1686  0.3239  1.5523  0.2976  14.667  1.1042 12.400  1.2001 2.267241       1.630831  
1 1 1 11  13  8  o 32.475  1.4155 10.840  0.9169  11.424  1.3578  10.351  1.2433  33.256  2.0415 31.694  1.9613 1.561323       2.830979  
1 1 1 11  13  9  o 17.002  0.8418 2.9258  0.2861  3.0359  0.4062  2.8173  0.4031  17.322  1.1725 16.681  1.2082 0.6413879      1.683586  
1 1 1 11  13  10 f 29.183  1.2861 8.7392  0.7469  9.3990  1.1263  8.2211  0.9980  30.133  1.8688 28.233  1.7675 1.900780       2.572227  
1 1 1 11  13  11 o 13.928  0.8049 1.7788  0.2094  1.4683  0.2478  2.5535  0.3915  12.034  1.0297 15.822  1.2373 -3.787692      1.609728  
1 1 1 11  13  12 o 24.570  1.1172 6.2790  0.5489  6.4107  0.7793  6.1493  0.7734  24.833  1.5691 24.308  1.5908 0.5244560      2.234397  
1 1 1 11  13  13 o 9.0712  1.0021 0.7314  0.1637  0.4443  0.1949  1.4183  0.3015  6.4067  1.5383 11.736  1.2845 -5.328955      2.004107  
1 1 1 11  13  14 o 4.1649  1.1263 0.0219  0.1681  0.3109  0.2125  -0.4612 0.2747  5.3880  1.7368 2.9417  1.4346 2.446307       2.252623  
1 1 1 11  13  15 o 4.9480  1.7439 0.2435  0.2153  0.2435  0.2153  ?       ?       4.9480  1.7439 ?       ?      ?              ?         
1 1 1 11  13  16 o 9.8303  0.9942 1.0371  0.1907  1.0658  0.2470  0.9948  0.3001  10.073  1.2263 9.5878  1.5651 0.4849548      1.988306  
1 1 1 11  13  17 o 14.530  0.9732 2.0847  0.2707  3.1973  0.4565  1.4813  0.3362  17.330  1.3171 11.730  1.4330 5.599480       1.946316  
1 1 1 11  13  18 o 18.919  0.9113 3.3108  0.2949  4.9545  0.6475  2.8806  0.3313  21.218  1.5259 16.620  0.9967 4.598356       1.822567  
1 1 1 11  13  19 o 4.8881  1.2883 0.2414  0.1685  0.3080  0.2560  0.1906  0.2238  5.2597  1.8971 4.5166  1.7436 0.7430758      2.576617  
1 1 1 11  13  20 o 6.6768  1.2403 0.5566  0.1789  0.3224  0.2659  0.7502  0.2418  5.3011  1.9312 8.0525  1.5568 -2.751402      2.480550  
1 1 1 11  14  0  o 38.317  1.1553 14.799  0.8845  14.350  1.2179  15.300  1.2866  37.707  1.6150 38.928  1.6526 -1.220337      2.310683  
1 1 1 11  14  1  o 16.817  0.6186 2.8344  0.2079  2.8869  0.3014  2.7867  0.2871  16.964  0.8883 16.669  0.8611 0.2953472      1.237164  
1 1 1 11  14  2  o 19.876  0.6701 3.9681  0.2663  3.8955  0.3794  4.0385  0.3737  19.695  0.9633 20.056  0.9317 -0.3611317     1.340140  
1 1 1 11  14  3  o 30.876  0.9490 9.5914  0.5844  9.9328  0.8648  9.3046  0.7928  31.373  1.3783 30.379  1.3048 0.9938869      1.897988  
1 1 1 11  14  4  o 15.113  0.9459 2.2958  0.2859  2.2958  0.2859  ?       ?       15.113  0.9459 ?       ?      ?              ?         
1 1 1 11  14  5  o 17.736  0.6717 3.1500  0.2353  3.2539  0.3650  3.0760  0.3079  17.978  1.0151 17.494  0.8800 0.4838772      1.343475  
1 1 1 11  14  6  o 14.232  0.6359 1.9927  0.1778  2.2714  0.2854  1.8160  0.2273  15.022  0.9501 13.442  0.8453 1.580812       1.271702  
1 1 1 11  14  7  o 23.887  1.0719 0.0000  0.0000  ?       ?       5.7577  0.5121  ?       ?      23.887  1.0719 ?              ?         
1 1 1 11  14  8  o 12.256  0.6471 1.5158  0.1583  1.4877  0.2303  1.5410  0.2179  12.145  0.9480 12.368  0.8811 -0.2227812     1.294199  
1 1 1 11  14  9  o 23.768  0.8156 5.6537  0.3805  6.1348  0.6084  5.3445  0.4877  24.560  1.2385 22.975  1.0614 1.585466       1.631154  
1 1 1 11  14  10 o 10.707  2.9461 1.3312  0.6503  1.3312  0.6503  ?       ?       10.707  2.9461 ?       ?      ?              ?         
1 1 1 11  14  11 o 7.7568  1.2088 0.6159  0.1875  0.6159  0.1875  ?       ?       7.7568  1.2088 ?       ?      ?              ?         
1 1 1 11  14  12 o 20.273  0.9172 4.0085  0.3431  3.6625  0.4054  4.8819  0.6441  18.923  1.0712 21.623  1.4893 -2.700388      1.834473  
1 1 1 11  14  13 o 2.8887  1.3561 0.0000  0.0000  ?       ?       -0.1913 0.2008  ?       ?      2.8887  1.3561 ?              ?         
1 1 1 11  14  14 o 3.9788  1.5904 0.1005  0.1910  0.1005  0.1910  ?       ?       3.9788  1.5904 ?       ?      ?              ?         
1 1 1 11  14  15 o 13.301  0.7189 1.8279  0.1904  1.8571  0.2837  1.8039  0.2569  13.378  1.0602 13.223  0.9713 0.1543322      1.437856  
1 1 1 11  14  16 o 16.780  0.7832 2.9767  0.2579  2.7484  0.3952  3.1460  0.3403  16.132  1.2248 17.429  0.9764 -1.297070      1.566362  
1 1 1 11  14  17 f 17.241  0.8043 3.1757  0.2730  2.8663  0.4099  3.4226  0.3661  16.381  1.2511 18.102  1.0112 -1.720644      1.608647  
1 1 1 11  14  19 o 7.3675  0.9573 0.3544  0.1867  1.5476  0.3168  -0.2809 0.2311  11.880  1.3332 2.8548  1.3742 9.025340       1.914626  
1 1 1 11  15  0  o 9.8003  1.0429 0.9849  0.1709  0.9867  0.3426  0.9843  0.1972  9.7030  1.8325 9.8976  0.9961 -0.1946325     2.085749  
1 1 1 11  15  1  o 5.6178  1.3095 0.2964  0.1550  0.3121  0.3109  0.2912  0.1788  5.9120  2.0947 5.3237  1.5721 0.5882998      2.619011  
1 1 1 11  15  2  o 22.896  1.0923 5.2784  0.4925  5.5354  0.7743  5.1037  0.6383  23.336  1.6590 22.456  1.4213 0.8798351      2.184543  
1 1 1 11  15  3  f 34.822  2.1362 0.0000  0.0000  ?       ?       12.489  1.4877  ?       ?      34.822  2.1362 ?              ?         
1 1 1 11  15  4  o 19.693  1.2931 0.0000  0.0000  ?       ?       3.9234  0.5093  ?       ?      19.693  1.2931 ?              ?         
1 1 1 11  15  5  o 5.7121  1.8267 0.0000  0.0000  ?       ?       0.3295  0.2354  ?       ?      5.7121  1.8267 ?              ?         
1 1 1 11  15  6  o 18.643  0.8292 3.5513  0.3050  3.7673  0.4076  3.2764  0.4599  19.315  1.0552 17.971  1.2795 1.343521       1.658436  
1 1 1 11  15  7  o 22.085  1.4881 0.0000  0.0000  ?       ?       4.9851  0.6573  ?       ?      22.085  1.4881 ?              ?         
1 1 1 11  15  8  o 2.9339  1.4393 0.0000  0.0000  ?       ?       -0.5564 0.2878  ?       ?      2.9339  1.4393 ?              ?         
1 1 1 11  15  9  o 7.5884  1.3969 0.6105  0.2041  0.6105  0.2041  ?       ?       7.5884  1.3969 ?       ?      ?              ?         
1 1 1 11  15  10 o 3.3824  1.6321 0.0000  0.0000  ?       ?       -0.4789 0.3309  ?       ?      3.3824  1.6321 ?              ?         
1 1 1 11  15  11 o 9.4068  1.8306 0.8857  0.2878  1.3901  0.6987  0.7827  0.3158  10.465  3.1119 8.3480  1.9287 2.117490       3.661139  
1 1 1 11  15  12 o 8.4771  1.9431 0.7030  0.2970  1.3239  0.7465  0.5862  0.3238  9.8477  3.2573 7.1065  2.1195 2.741226       3.886176  
1 1 1 11  15  13 o 10.451  1.7867 1.3854  0.3214  1.1513  0.7339  1.4409  0.3576  9.2834  3.2251 11.618  1.5389 -2.334587      3.573408  
1 1 1 11  15  14 f 12.709  1.7850 2.1513  0.3632  1.6555  0.7705  2.2929  0.4118  10.753  3.2823 14.666  1.4039 -3.912910      3.569966  
1 1 1 11  15  15 o 14.498  1.7106 2.5593  0.3897  2.5656  0.8261  2.5575  0.4420  13.590  3.1060 15.405  1.4345 -1.814775      3.421242  
1 1 1 11  15  16 o 10.650  1.7865 1.7436  0.3453  1.0464  0.8100  1.8984  0.3817  8.1372  3.2657 13.164  1.4498 -5.026429      3.573064  
1 1 1 11  15  17 o 5.7827  1.5712 0.3566  0.3129  -1.5216 0.8762  0.6311  0.3350  4.5478  2.2739 7.0175  2.1688 -2.469606      3.142340  
1 1 1 11  15  18 o 3.8756  1.3947 -0.7283 0.3212  -1.3691 0.9092  -0.6370 0.3434  4.6912  2.3429 3.0600  1.5137 1.631125       2.789359  
1 1 1 11  16  0  o 10.631  0.6539 1.1382  0.1385  1.1167  0.2044  1.1565  0.1882  10.535  0.9701 10.728  0.8772 -0.1922989     1.307884  
1 1 1 11  16  2  o 9.3166  0.9237 0.0000  0.0000  ?       ?       0.8733  0.1721  ?       ?      9.3166  0.9237 ?              ?         
1 1 1 11  16  3  o 10.453  0.6708 1.1146  0.1384  0.9706  0.2036  1.2384  0.1887  9.8095  1.0377 11.096  0.8505 -1.286782      1.341678  
1 1 1 11  16  4  f 10.713  1.0136 1.1579  0.2172  1.1579  0.2172  ?       ?       10.713  1.0136 ?       ?      ?              ?         
1 1 1 11  16  5  o 6.8684  1.3476 0.4959  0.1785  0.4959  0.1785  ?       ?       6.8684  1.3476 ?       ?      ?              ?         
1 1 1 11  16  6  o 36.413  1.1534 13.590  0.8350  14.402  1.2640  12.962  1.1123  37.330  1.6930 35.496  1.5668 1.833744       2.306778  
1 1 1 11  16  7  o 12.660  0.9025 0.0000  0.0000  ?       ?       1.6215  0.2285  ?       ?      12.660  0.9025 ?              ?         
1 1 1 11  16  8  o 13.014  0.9311 0.0000  0.0000  ?       ?       1.7174  0.2423  ?       ?      13.014  0.9311 ?              ?         
1 1 1 11  16  9  o 11.581  1.0465 0.0000  0.0000  ?       ?       1.3678  0.2424  ?       ?      11.581  1.0465 ?              ?         
1 1 1 11  16  10 o 11.967  1.0031 1.4690  0.2401  1.4690  0.2401  ?       ?       11.967  1.0031 ?       ?      ?              ?         
1 1 1 11  16  11 o 3.4802  1.5523 0.0000  0.0000  ?       ?       -0.0607 0.2204  ?       ?      3.4802  1.5523 ?              ?         
1 1 1 11  16  12 o 19.053  1.0104 0.0000  0.0000  ?       ?       3.7463  0.3850  ?       ?      19.053  1.0104 ?              ?         
1 1 1 11  16  13 o 11.138  0.8220 1.2282  0.1778  1.7321  0.2903  0.9255  0.2250  12.884  1.1264 9.3925  1.1976 3.491592       1.644094  
1 1 1 11  16  14 o 2.9651  1.3900 -0.1772 0.2083  -0.1772 0.2083  ?       ?       2.9651  1.3900 ?       ?      ?              ?         
1 1 1 11  16  15 o 6.7188  1.2122 0.5338  0.1636  0.5137  0.2364  0.5523  0.2266  6.5706  1.7624 6.8669  1.6649 -0.2963181     2.424449  
1 1 1 11  16  16 f 6.6032  1.7544 0.0000  0.0000  ?       ?       0.5252  0.2357  ?       ?      6.6032  1.7544 ?              ?         
1 1 1 11  17  0  f 21.487  0.7360 4.6634  0.3158  4.4881  0.4539  4.8279  0.4396  21.088  1.0761 21.885  1.0043 -0.7965240     1.471959  
1 1 1 11  17  1  o 13.007  0.8350 0.0000  0.0000  ?       ?       1.7011  0.2172  ?       ?      13.007  0.8350 ?              ?         
1 1 1 11  17  2  o 6.7501  0.9674 0.4958  0.1265  0.3329  0.1899  0.6258  0.1696  5.6311  1.6067 7.8690  1.0779 -2.237893      1.934815  
1 1 1 11  17  3  o 3.5947  0.9750 -0.0448 0.1279  -0.3900 0.1919  0.2312  0.1716  2.3736  1.1680 4.8158  1.5614 -2.442186      1.949911  
1 1 1 11  17  5  o 17.924  0.7134 3.1569  0.2480  3.6678  0.4150  2.8729  0.3094  18.996  1.0922 16.852  0.9180 2.143967       1.426749  
1 1 1 11  17  6  o 15.797  0.6889 2.5422  0.2167  2.2895  0.3082  2.7892  0.3047  15.005  1.0271 16.589  0.9185 -1.584393      1.377879  
1 1 1 11  17  7  o 6.1699  1.6294 0.0000  0.0000  ?       ?       0.4117  0.2041  ?       ?      6.1699  1.6294 ?              ?         
1 1 1 11  17  8  o 12.964  0.7250 1.7212  0.1879  1.7259  0.2692  1.7167  0.2624  12.977  1.0372 12.950  1.0133 0.2740669E-01  1.449988  
1 1 1 11  17  9  o 6.1104  1.5942 0.4144  0.1969  0.4144  0.1969  ?       ?       6.1104  1.5942 ?       ?      ?              ?         
1 1 1 11  17  11 o 6.0630  1.7301 0.0000  0.0000  ?       ?       0.4169  0.2202  ?       ?      6.0630  1.7301 ?              ?         
1 1 1 11  17  12 o 9.9667  0.8354 1.0434  0.1665  1.0753  0.2358  1.0118  0.2351  10.125  1.1644 9.8083  1.1982 0.3168325      1.670792  
1 1 1 11  18  1  o 24.994  1.1188 0.0000  0.0000  ?       ?       6.3281  0.5592  ?       ?      24.994  1.1188 ?              ?         
1 1 1 11  18  3  o 3.4880  1.0475 -0.0284 0.1351  -0.1701 0.1935  0.1063  0.1887  2.9177  1.3596 4.0582  1.5938 -1.140515      2.094925  
1 1 1 11  18  5  o 11.171  0.7963 1.2318  0.1749  1.5321  0.2799  1.0396  0.2240  12.248  1.1426 10.095  1.1094 2.152812       1.592531  
1 1 1 11  18  6  o 6.8925  0.9871 0.2310  0.1617  -0.1423 0.1897  1.2247  0.3095  2.9484  1.3632 10.837  1.4280 -7.888201      1.974141  
1 1 1 11  18  7  o 11.078  0.8932 1.1844  0.1890  0.9794  0.2293  1.6184  0.3337  9.7219  1.1792 12.433  1.3419 -2.711155      1.786436  
1 1 1 11  18  8  o 3.2312  1.0329 -0.2072 0.1658  0.0589  0.2018  -0.7602 0.2908  3.8364  1.5947 2.6261  1.3130 1.210354       2.065703  
1 1 1 11  18  9  o 5.5271  1.0850 0.3218  0.1682  0.6287  0.2106  -0.2190 0.2795  7.5855  1.4401 3.4687  1.6232 4.116776       2.169918  
1 1 1 11  18  10 o 3.6037  1.1261 -0.0454 0.1639  0.0644  0.2002  -0.2687 0.2854  3.8242  1.5889 3.3831  1.5961 0.4410913      2.252110  
1 1 1 11  18  11 o 5.8551  1.0502 -0.0090 0.1827  -0.5364 0.2259  0.9875  0.3105  2.3904  1.1901 9.3198  1.7308 -6.929414      2.100479  
1 1 1 11  18  12 o 11.049  1.0760 1.3622  0.2235  1.7677  0.3202  0.9770  0.3121  12.890  1.2421 9.2084  1.7574 3.681890       2.152060  
1 1 1 11  18  13 o 12.553  1.1081 0.0000  0.0000  ?       ?       1.6560  0.2782  ?       ?      12.553  1.1081 ?              ?         
1 1 1 11  18  14 o 7.2537  1.6934 0.6230  0.2414  0.6230  0.2414  ?       ?       7.2537  1.6934 ?       ?      ?              ?         
1 1 1 11  19  0  o 24.281  0.8175 5.9259  0.3915  6.4496  0.6162  5.5714  0.5070  25.142  1.2254 23.419  1.0825 1.723209       1.635034  
1 1 1 11  19  1  o 4.9504  1.6564 0.2438  0.1930  0.2438  0.1930  ?       ?       4.9504  1.6564 ?       ?      ?              ?         
1 1 1 11  19  2  o 4.5973  1.7050 0.1789  0.2084  0.1789  0.2084  ?       ?       4.5973  1.7050 ?       ?      ?              ?         
1 1 1 11  19  4  o 9.6578  0.8059 0.9639  0.1544  0.8340  0.2194  1.0915  0.2175  8.9899  1.2202 10.326  1.0531 -1.335830      1.611764  
1 1 1 11  19  5  o 6.3986  1.0694 0.4404  0.1488  0.7050  0.2126  0.1859  0.2085  8.2207  1.2929 4.5765  1.7037 3.644207       2.138703  
1 1 1 11  19  7  o 4.3218  1.7199 0.0000  0.0000  ?       ?       0.1294  0.2225  ?       ?      4.3218  1.7199 ?              ?         
1 1 1 11  19  8  o 7.8997  1.0472 0.6803  0.1605  0.5084  0.2207  0.8730  0.2336  6.7040  1.6543 9.0954  1.2844 -2.391346      2.094355  
1 1 1 11  19  9  o 4.0627  1.0736 0.0184  0.1506  0.3304  0.2059  -0.3406 0.2209  5.4356  1.7047 2.6899  1.3056 2.745633       2.147202  
1 1 1 11  19  10 o 6.1412  2.3890 0.0000  0.0000  ?       ?       0.3997  0.4218  ?       ?      6.1412  2.3890 ?              ?         
1 1 1 11  19  11 o 4.4753  1.1946 0.1477  0.1620  0.3459  0.2278  -0.0551 0.2305  5.4586  1.7995 3.4920  1.5716 1.966611       2.389145  
1 1 1 11  19  12 o 18.965  0.8160 3.8106  0.3053  4.0282  0.4771  3.6598  0.3973  19.333  1.2338 18.597  1.0681 0.7364044      1.631964  
1 1 1 11  19  13 o 3.9156  1.6683 0.0646  0.2299  0.0646  0.2299  ?       ?       3.9156  1.6683 ?       ?      ?              ?         
1 1 1 11  20  0  o 7.9579  1.7467 0.0000  0.0000  ?       ?       0.6884  0.2704  ?       ?      7.9579  1.7467 ?              ?         
1 1 1 11  20  1  o 7.1243  1.8804 0.0000  0.0000  ?       ?       0.5602  0.2719  ?       ?      7.1243  1.8804 ?              ?         
1 1 1 11  20  2  o 10.648  1.5630 1.5474  0.3064  0.6907  0.5660  1.9024  0.3643  7.7965  2.8198 13.500  1.3494 -5.703526      3.126054  
1 1 1 11  20  3  o 7.5177  1.7747 0.6001  0.2716  0.7838  0.5950  0.5517  0.3053  8.0833  2.8942 6.9520  2.0548 1.131242       3.549474  
1 1 1 11  20  4  o 6.4999  1.6063 0.4651  0.3040  -0.4176 0.6311  0.7318  0.3469  5.0950  2.3948 7.9049  2.1414 -2.809943      3.212556  
1 1 1 11  20  6  o 6.2014  1.7552 0.3764  0.3046  -0.0347 0.7348  0.4616  0.3347  6.0404  2.7507 6.3623  2.1809 -0.3218613     3.510346  
1 1 1 11  20  7  o 5.8730  2.6404 0.0411  0.6490  0.0411  0.6490  ?       ?       5.8730  2.6404 ?       ?      ?              ?         
1 1 1 11  20  8  o 14.998  2.7677 2.9286  0.7990  2.9286  0.7990  ?       ?       14.998  2.7677 ?       ?      ?              ?         
1 1 1 11  20  9  o 9.1280  1.2971 0.0000  0.0000  ?       ?       0.8934  0.2368  ?       ?      9.1280  1.2971 ?              ?         
1 1 1 11  20  10 o 2.6562  1.3030 -0.4193 0.2358  -0.4193 0.2358  ?       ?       2.6562  1.3030 ?       ?      ?              ?         
1 1 1 11  20  11 o 9.8587  1.3650 1.0664  0.2691  1.0664  0.2691  ?       ?       9.8587  1.3650 ?       ?      ?              ?         
1 1 1 11  21  1  o 2.5730  1.2587 -0.3888 0.2167  -0.3888 0.2167  ?       ?       2.5730  1.2587 ?       ?      ?              ?         
1 1 1 11  21  4  o 10.806  1.1382 0.0000  0.0000  ?       ?       1.2185  0.2460  ?       ?      10.806  1.1382 ?              ?         
1 1 1 11  21  5  o 7.5235  1.6634 0.0000  0.0000  ?       ?       0.6409  0.2436  ?       ?      7.5235  1.6634 ?              ?         
1 1 1 11  21  6  o 10.312  1.2397 0.0000  0.0000  ?       ?       1.1254  0.2557  ?       ?      10.312  1.2397 ?              ?         
1 1 1 11  21  7  f 3.6895  1.0998 -0.1564 0.1722  -0.6068 0.2521  0.2374  0.2357  2.4985  1.2458 4.8806  1.8127 -2.382126      2.199526  
1 1 1 11  21  8  o 7.9408  1.6637 0.0000  0.0000  ?       ?       0.7264  0.2557  ?       ?      7.9408  1.6637 ?              ?         
1 1 1 11  21  9  o 6.1755  1.2499 0.4655  0.1680  0.5825  0.2303  0.3325  0.2455  7.0109  1.6651 5.3401  1.8644 1.670751       2.499774  
1 1 1 11  21  10 f 14.584  1.0243 0.0000  0.0000  ?       ?       2.2470  0.2988  ?       ?      14.584  1.0243 ?              ?         
1 1 1 11  22  0  o 9.4235  1.0026 0.8800  0.1707  1.5871  0.2817  0.4700  0.2145  12.366  1.1391 6.4811  1.6503 5.884699       2.005247  
1 1 1 11  22  1  o 2.5617  1.2550 -0.3951 0.2175  -0.3951 0.2175  ?       ?       2.5617  1.2550 ?       ?      ?              ?         
1 1 1 11  22  2  o 4.9483  1.2369 0.2500  0.1532  0.2338  0.2125  0.2675  0.2209  4.8319  1.7299 5.0646  1.7683 -0.2326999     2.473711  
1 1 1 11  22  3  o 10.637  1.0417 1.1538  0.1909  2.2671  0.3123  0.4900  0.2412  14.760  1.0581 6.5133  1.7948 8.246729       2.083498  
1 1 1 11  22  5  f 5.7504  1.8189 0.0000  0.0000  ?       ?       0.3815  0.2339  ?       ?      5.7504  1.8189 ?              ?         
1 1 1 11  22  7  o 2.9927  1.4367 0.0000  0.0000  ?       ?       -0.2846 0.2485  ?       ?      2.9927  1.4367 ?              ?         
1 1 1 11  22  8  o 4.1968  1.2770 0.0746  0.1900  0.1029  0.2382  0.0251  0.3152  4.1340  1.7263 4.2596  1.8822 -0.1256056     2.554013  
1 1 1 11  23  0  o 13.760  1.0377 0.0000  0.0000  ?       ?       1.9666  0.2856  ?       ?      13.760  1.0377 ?              ?         
1 1 1 11  23  1  o 2.8028  1.3555 0.0000  0.0000  ?       ?       -0.3324 0.2326  ?       ?      2.8028  1.3555 ?              ?         
1 1 1 11  23  3  o 2.5611  1.2624 -0.4573 0.2334  -0.4573 0.2334  ?       ?       2.5611  1.2624 ?       ?      ?              ?         
1 1 1 11  23  5  o 5.7961  1.3326 0.4065  0.1775  0.3707  0.2514  0.4420  0.2506  5.5762  1.8902 6.0161  1.8790 -0.4399071     2.665215  
1 1 1 11  23  6  o 14.055  1.3177 2.1557  0.3704  2.1557  0.3704  ?       ?       14.055  1.3177 ?       ?      ?              ?         
1 1 1 11  24  0  o 9.0671  1.4309 0.0000  0.0000  ?       ?       0.8962  0.2595  ?       ?      9.0671  1.4309 ?              ?         
1 1 1 11  24  1  o 7.0100  1.3464 0.6407  0.2288  0.9426  0.2897  0.1401  0.3731  9.0593  1.6608 4.9606  2.1196 4.098663       2.692808  
1 1 1 11  24  2  o 6.7115  2.3145 0.0000  0.0000  ?       ?       0.5660  0.3774  ?       ?      6.7115  2.3145 ?              ?         
1 1 1 11  24  3  o 3.8403  1.3440 -0.6771 0.3415  -1.2255 0.6904  -0.4994 0.3930  4.1205  2.0556 3.5601  1.7321 0.5604792      2.688037  
1 1 1 11  24  4  o 7.4722  1.4629 0.6895  0.3836  -1.7039 0.7639  1.4966  0.4436  4.0260  2.0305 10.918  2.1065 -6.892395      2.925767  
1 1 1 11  25  0  o 12.769  1.1312 0.0000  0.0000  ?       ?       1.7414  0.2889  ?       ?      12.769  1.1312 ?              ?         
1 1 1 12  -33 0  o 5.3919  1.8793 0.0000  0.0000  ?       ?       0.3401  0.2494  ?       ?      5.3919  1.8793 ?              ?         
1 1 1 12  -33 1  f 5.0744  1.2284 0.2615  0.2064  -0.8980 0.4828  0.5208  0.2283  3.5422  1.7603 6.6065  1.7138 -3.064255      2.456745  
1 1 1 12  -33 2  f 8.0499  1.4274 0.8795  0.2205  0.6011  0.4584  0.9633  0.2516  6.7127  2.5209 9.3871  1.3399 -2.674443      2.854876  
1 1 1 12  -33 3  f 9.3628  1.4123 1.1750  0.2317  0.8568  0.4543  1.2868  0.2693  7.8079  2.5411 10.918  1.2334 -3.109684      2.824552  
1 1 1 12  -33 4  o 5.6449  1.2891 0.3842  0.1867  0.1061  0.2999  0.5603  0.2386  4.4556  1.9020 6.8343  1.7406 -2.378657      2.578227  
1 1 1 12  -33 5  o 12.805  0.8966 1.7803  0.2294  1.7165  0.3267  1.8424  0.3222  12.552  1.3014 13.058  1.2338 -0.5063467     1.793285  
1 1 1 12  -33 6  o 15.673  1.2163 0.0000  0.0000  ?       ?       2.6478  0.3813  ?       ?      15.673  1.2163 ?              ?         
1 1 1 12  -33 7  o 7.0366  1.0581 0.4114  0.1648  1.1884  0.2956  0.0610  0.1985  10.366  1.4259 3.7075  1.5636 6.658019       2.116129  
1 1 1 12  -33 8  o 7.6590  1.0915 0.6348  0.1634  0.9827  0.2599  0.4071  0.2102  9.4613  1.3734 5.8567  1.6969 3.604529       2.182985  
1 1 1 12  -33 10 o 6.1367  1.0347 0.4544  0.1574  0.0185  0.2421  0.7739  0.2072  3.8100  1.6684 8.4635  1.2244 -4.653517      2.069422  
1 1 1 12  -32 0  o 4.2948  1.2493 0.0603  0.2019  -0.8213 0.4561  0.2752  0.2252  3.5414  1.7501 5.0482  1.7832 -1.506826      2.498517  
1 1 1 12  -32 1  o 3.0746  1.0459 -0.3287 0.1833  -0.1859 0.2818  -0.4334 0.2413  3.4883  1.6314 2.6609  1.3094 0.8273609      2.091885  
1 1 1 12  -32 2  o 3.6539  1.1317 -0.1041 0.1801  -0.4796 0.2793  0.1630  0.2356  2.8762  1.4132 4.4316  1.7680 -1.555442      2.263393  
1 1 1 12  -32 3  o 4.8210  1.7177 0.0000  0.0000  ?       ?       0.2488  0.2093  ?       ?      4.8210  1.7177 ?              ?         
1 1 1 12  -32 4  o 9.7145  1.0769 1.0657  0.1983  0.7885  0.2780  1.3530  0.2830  8.2026  1.7466 11.226  1.2603 -3.023797      2.153892  
1 1 1 12  -32 5  o 4.0456  1.7680 0.0223  0.2707  0.0223  0.2707  ?       ?       4.0456  1.7680 ?       ?      ?              ?         
1 1 1 12  -32 6  o 5.9766  1.1377 0.3939  0.1815  -0.0857 0.2735  0.7712  0.2426  3.7073  1.6856 8.2458  1.5286 -4.538502      2.275481  
1 1 1 12  -32 7  o 13.430  1.7778 2.0775  0.4775  2.0775  0.4775  ?       ?       13.430  1.7778 ?       ?      ?              ?         
1 1 1 12  -32 8  o 8.1106  1.6172 1.0585  0.4013  1.5111  0.4357  -1.4764 1.0311  11.164  2.0259 5.0574  2.5214 6.106376       3.234452  
1 1 1 12  -32 9  o 7.5149  1.5298 0.8623  0.2778  1.0170  0.2891  -1.0020 1.0036  9.6193  1.5027 5.4106  2.6651 4.208678       3.059555  
1 1 1 12  -32 10 o 10.985  2.0420 1.2301  0.2651  1.1499  0.2739  2.4099  1.0504  10.356  1.3226 11.614  3.8639 -1.258334      4.084002  
1 1 1 12  -32 11 o 4.3469  1.7464 0.1471  0.2320  0.1471  0.2320  ?       ?       4.3469  1.7464 ?       ?      ?              ?         
1 1 1 12  -32 12 o 6.9592  1.5174 0.0000  0.0000  ?       ?       0.5600  0.2053  ?       ?      6.9592  1.5174 ?              ?         
1 1 1 12  -32 13 o 8.0710  1.5174 0.7452  0.2359  0.7452  0.2359  ?       ?       8.0710  1.5174 ?       ?      ?              ?         
1 1 1 12  -32 14 o 4.9127  1.8725 0.2516  0.2558  0.2516  0.2558  ?       ?       4.9127  1.8725 ?       ?      ?              ?         
1 1 1 12  -31 0  o 12.574  1.2286 0.0000  0.0000  ?       ?       1.6716  0.3090  ?       ?      12.574  1.2286 ?              ?         
1 1 1 12  -31 1  o 5.5548  1.2402 0.2813  0.1969  -0.1595 0.2945  0.6374  0.2647  3.6980  1.7055 7.4116  1.8009 -3.713588      2.480304  
1 1 1 12  -31 2  o 7.9624  1.7056 0.0000  0.0000  ?       ?       0.7236  0.2637  ?       ?      7.9624  1.7056 ?              ?         
1 1 1 12  -31 3  o 7.5440  2.1384 0.2670  0.3737  0.0141  0.4043  1.7491  0.9786  4.8208  2.1307 10.267  3.7083 -5.446267      4.276819  
1 1 1 12  -31 4  o 9.8050  1.5432 1.0454  0.3026  1.0454  0.3026  ?       ?       9.8050  1.5432 ?       ?      ?              ?         
1 1 1 12  -31 5  o 15.941  0.8136 2.6111  0.2566  3.1838  0.3945  2.1911  0.3379  17.438  1.1313 14.444  1.1695 2.993974       1.627130  
1 1 1 12  -31 6  o 12.522  1.1446 0.0000  0.0000  ?       ?       1.6441  0.2867  ?       ?      12.522  1.1446 ?              ?         
1 1 1 12  -31 7  o 17.175  1.1670 0.0000  0.0000  ?       ?       3.0997  0.4009  ?       ?      17.175  1.1670 ?              ?         
1 1 1 12  -31 8  o 8.3121  1.0674 0.7521  0.1707  1.0304  0.2556  0.5278  0.2294  9.8428  1.2985 6.7814  1.6945 3.061382       2.134787  
1 1 1 12  -31 9  o 4.3600  1.2167 0.1477  0.1580  0.0829  0.2404  0.1970  0.2098  4.1504  1.7338 4.5696  1.7074 -0.4192667     2.433351  
1 1 1 12  -31 10 o 5.4123  1.3492 0.3102  0.1741  0.3409  0.3046  0.2953  0.2122  5.6367  2.0655 5.1878  1.7366 0.4489055      2.698493  
1 1 1 12  -31 11 o 5.0492  1.3082 0.2630  0.1687  0.2163  0.2932  0.2861  0.2063  4.9917  1.9783 5.1066  1.7123 -0.1148787     2.616450  
1 1 1 12  -31 12 o 8.4983  1.1036 0.8270  0.1760  0.7465  0.2844  0.8770  0.2241  7.9385  1.8278 9.0580  1.2372 -1.119425      2.207149  
1 1 1 12  -31 13 o 7.3694  0.8696 0.4300  0.1468  1.4565  0.2546  -0.0807 0.1796  11.751  1.0834 2.9882  1.3605 8.762455       1.739190  
1 1 1 12  -31 14 o 5.4669  1.4296 0.0664  0.1672  0.8028  0.4402  -0.0576 0.1807  7.8358  2.4970 3.0980  1.3930 4.737861       2.859236  
1 1 1 12  -31 16 o 7.4952  1.0783 0.6493  0.1588  0.4420  0.2234  0.8608  0.2257  6.0755  1.7458 8.9148  1.2661 -2.839278      2.156560  
1 1 1 12  -30 0  o 5.3434  1.5304 0.1747  0.2004  0.4190  0.4829  0.1239  0.2202  6.4362  2.5426 4.2506  1.7041 2.185573       3.060836  
1 1 1 12  -30 1  o 8.0340  1.2092 0.7341  0.1884  0.6442  0.2959  0.7954  0.2443  7.4299  1.9619 8.6381  1.4140 -1.208147      2.418373  
1 1 1 12  -30 2  o 12.384  1.3099 1.6184  0.3244  1.6184  0.3244  ?       ?       12.384  1.3099 ?       ?      ?              ?         
1 1 1 12  -30 4  o 8.9733  1.3520 0.6202  0.2185  1.7112  0.4837  0.3405  0.2449  12.358  1.9572 5.5887  1.8658 6.769280       2.704088  
1 1 1 12  -30 5  o 11.545  1.3445 1.6770  0.2797  0.6142  0.4047  2.6487  0.3869  7.1839  2.3983 15.907  1.2163 -8.722834      2.689055  
1 1 1 12  -30 6  o 15.393  1.6301 2.5720  0.5018  2.5720  0.5018  ?       ?       15.393  1.6301 ?       ?      ?              ?         
1 1 1 12  -30 7  o 5.0989  1.2131 0.1654  0.1630  0.5390  0.2702  -0.0482 0.2043  6.8245  1.9070 3.3733  1.5000 3.451174       2.426222  
1 1 1 12  -30 8  o 15.343  0.7862 2.4524  0.2410  2.4680  0.3333  2.4353  0.3487  15.411  1.0815 15.276  1.1414 0.1350241      1.572422  
1 1 1 12  -30 10 o 9.7856  1.1310 0.0000  0.0000  ?       ?       0.9990  0.2213  ?       ?      9.7856  1.1310 ?              ?         
1 1 1 12  -30 11 o 6.5023  1.1621 0.4768  0.1502  0.5049  0.2289  0.4555  0.1990  6.6464  1.7121 6.3582  1.5719 0.2881665      2.324260  
1 1 1 12  -30 13 o 10.220  0.9209 1.0837  0.1741  0.6945  0.2269  1.6410  0.2715  7.9054  1.4897 12.534  1.0832 -4.628230      1.841854  
1 1 1 12  -30 14 o 8.5646  1.0198 0.8109  0.1664  0.5896  0.2322  1.0446  0.2385  7.1846  1.6496 9.9446  1.1993 -2.760007      2.039515  
1 1 1 12  -30 15 o 10.777  1.0977 1.2252  0.2366  1.2252  0.2366  ?       ?       10.777  1.0977 ?       ?      ?              ?         
1 1 1 12  -30 16 o 2.8544  0.9419 -0.1445 0.1321  -0.1718 0.2005  -0.1235 0.1757  2.8955  1.3586 2.8133  1.3050 0.8226180E-01  1.883801  
1 1 1 12  -30 17 o 11.328  1.0774 1.3580  0.2441  1.3580  0.2441  ?       ?       11.328  1.0774 ?       ?      ?              ?         
1 1 1 12  -30 18 o 5.5626  1.0987 0.3422  0.1270  0.4761  0.2013  0.2536  0.1637  6.3817  1.5830 4.7436  1.5240 1.638025       2.197329  
1 1 1 12  -29 0  o 7.1053  1.3042 0.6941  0.2290  -0.2695 0.5126  0.9343  0.2559  4.7961  2.2264 9.4145  1.3591 -4.618412      2.608482  
1 1 1 12  -29 1  o 4.3171  1.1993 0.0486  0.1944  -1.2594 0.4769  0.3091  0.2128  3.2843  1.6516 5.3500  1.7392 -2.065666      2.398505  
1 1 1 12  -29 2  o 3.4012  1.0721 -0.1534 0.1684  -0.5958 0.2852  0.0834  0.2087  2.8009  1.3841 4.0015  1.6377 -1.200580      2.144235  
1 1 1 12  -29 3  o 6.6159  2.0038 0.4982  0.2879  0.4982  0.2879  ?       ?       6.6159  2.0038 ?       ?      ?              ?         
1 1 1 12  -29 4  o 9.5778  1.3169 0.0000  0.0000  ?       ?       0.9620  0.2523  ?       ?      9.5778  1.3169 ?              ?         
1 1 1 12  -29 5  o 2.9922  1.0012 -0.2701 0.1654  -0.5997 0.2810  -0.0954 0.2046  2.7631  1.3674 3.2213  1.4627 -0.4582303     2.002374  
1 1 1 12  -29 6  o 5.7134  1.1398 0.3581  0.1645  -0.0051 0.2571  0.6099  0.2141  3.9642  1.7277 7.4626  1.4871 -3.498365      2.279576  
1 1 1 12  -29 7  f 9.2120  1.0437 0.8835  0.1936  0.0949  0.2502  2.0579  0.3054  4.3207  1.7847 14.103  1.0827 -9.782544      2.087449  
1 1 1 12  -29 8  o 4.9934  1.8195 0.2403  0.2361  0.2403  0.2361  ?       ?       4.9934  1.8195 ?       ?      ?              ?         
1 1 1 12  -29 10 f 5.2168  1.2190 0.2832  0.1455  0.3186  0.2309  0.2598  0.1873  5.4632  1.8115 4.9703  1.6317 0.4929495      2.438050  
1 1 1 12  -29 11 o 3.8056  1.0986 0.0444  0.1439  -0.1563 0.2283  0.1767  0.1854  3.2298  1.4941 4.3815  1.6109 -1.151622      2.197155  
1 1 1 12  -29 12 o 4.6325  1.0174 0.0463  0.1378  0.5214  0.2223  -0.2499 0.1756  6.7953  1.6499 2.4697  1.1910 4.325595       2.034888  
1 1 1 12  -29 13 f 7.6325  1.5797 0.6500  0.2330  0.6500  0.2330  ?       ?       7.6325  1.5797 ?       ?      ?              ?         
1 1 1 12  -29 14 f 11.002  1.8047 1.3489  0.3971  1.3489  0.3971  ?       ?       11.002  1.8047 ?       ?      ?              ?         
1 1 1 12  -29 15 o 12.540  1.6590 1.7346  0.4161  1.7346  0.4161  ?       ?       12.540  1.6590 ?       ?      ?              ?         
1 1 1 12  -29 16 o 7.0528  2.2942 0.6110  0.3703  0.6110  0.3703  ?       ?       7.0528  2.2942 ?       ?      ?              ?         
1 1 1 12  -29 17 o 13.507  3.8704 0.0000  0.0000  ?       ?       3.2078  1.0996  ?       ?      13.507  3.8704 ?              ?         
1 1 1 12  -29 18 o 7.5485  3.3613 0.0000  0.0000  ?       ?       0.6891  1.0295  ?       ?      7.5485  3.3613 ?              ?         
1 1 1 12  -29 19 o 13.692  1.9405 1.8592  0.2538  1.7503  0.2609  3.7741  1.0940  12.883  1.0125 14.500  3.7466 -1.617004      3.880986  
1 1 1 12  -29 20 o 3.2597  0.9780 -0.0455 0.1186  0.1568  0.1850  -0.1866 0.1546  4.1337  1.5878 2.3856  1.1423 1.748113       1.956008  
1 1 1 12  -28 0  o 3.6380  1.8080 -1.1384 0.5098  -1.1384 0.5098  ?       ?       3.6380  1.8080 ?       ?      ?              ?         
1 1 1 12  -28 1  o 5.8392  2.0272 0.3435  0.2900  0.3435  0.2900  ?       ?       5.8392  2.0272 ?       ?      ?              ?         
1 1 1 12  -28 2  o 12.768  1.1640 0.0000  0.0000  ?       ?       1.6700  0.2972  ?       ?      12.768  1.1640 ?              ?         
1 1 1 12  -28 3  o 9.2132  1.0470 0.8008  0.1787  1.3266  0.3124  0.5451  0.2178  11.328  1.3788 7.0980  1.5761 4.230410       2.094056  
1 1 1 12  -28 5  o 4.7250  1.8643 0.1524  0.2593  0.1524  0.2593  ?       ?       4.7250  1.8643 ?       ?      ?              ?         
1 1 1 12  -28 6  o 12.631  1.1123 0.0000  0.0000  ?       ?       1.6327  0.2810  ?       ?      12.631  1.1123 ?              ?         
1 1 1 12  -28 7  o 5.7582  1.3116 0.1965  0.1711  0.6917  0.3377  0.0255  0.1985  7.8288  2.1092 3.6876  1.5597 4.141210       2.623274  
1 1 1 12  -28 8  o 11.092  2.0221 1.5371  0.3652  1.5724  0.3932  1.3151  0.9859  12.185  1.6136 9.9995  3.7084 2.185209       4.044294  
1 1 1 12  -28 9  o 7.8566  1.6850 0.8339  0.3591  1.1497  0.3882  -1.0391 0.9456  10.100  1.9928 5.6127  2.7177 4.487711       3.369991  
1 1 1 12  -28 10 o 8.3982  1.8284 0.7917  0.2317  0.8037  0.2392  0.6078  0.9351  8.7563  1.3656 8.0401  3.3922 0.7161932      3.656764  
1 1 1 12  -28 11 o 14.417  1.0636 0.0000  0.0000  ?       ?       2.1449  0.3067  ?       ?      14.417  1.0636 ?              ?         
1 1 1 12  -28 12 o 6.5849  1.0716 0.4905  0.1430  0.3246  0.2159  0.6201  0.1908  5.4635  1.7495 7.7063  1.2378 -2.242781      2.143115  
1 1 1 12  -28 13 o 7.4266  1.4993 0.6025  0.2149  0.6025  0.2149  ?       ?       7.4266  1.4993 ?       ?      ?              ?         
1 1 1 12  -28 15 o 11.285  1.0179 0.0000  0.0000  ?       ?       1.3178  0.2297  ?       ?      11.285  1.0179 ?              ?         
1 1 1 12  -28 16 o 4.0173  1.0506 0.0394  0.1226  0.3251  0.2077  -0.1134 0.1518  5.4120  1.7141 2.6227  1.2153 2.789279       2.101171  
1 1 1 12  -28 17 o 2.9420  0.9637 -0.1280 0.1320  -0.1223 0.2087  -0.1318 0.1705  3.1371  1.4423 2.7470  1.2785 0.3901021      1.927382  
1 1 1 12  -28 18 o 3.7755  1.4874 0.0000  0.0000  ?       ?       0.1054  0.1648  ?       ?      3.7755  1.4874 ?              ?         
1 1 1 12  -28 19 o 3.7027  1.0889 0.0630  0.1290  0.1184  0.2142  0.0314  0.1616  4.1005  1.6655 3.3048  1.4030 0.7956905      2.177713  
1 1 1 12  -28 20 o 5.2785  1.0130 0.2163  0.1208  0.6129  0.2154  0.0344  0.1459  7.3578  1.5157 3.1992  1.3443 4.158643       2.025938  
1 1 1 12  -28 21 o 2.6965  0.8982 -0.1879 0.1218  -0.0497 0.1948  -0.2765 0.1560  3.2168  1.4464 2.1763  1.0654 1.040515       1.796479  
1 1 1 12  -27 0  o 6.6565  2.6211 0.3502  0.5116  0.3502  0.5116  ?       ?       6.6565  2.6211 ?       ?      ?              ?         
1 1 1 12  -27 1  f 12.084  0.9297 1.5033  0.2218  1.2109  0.3082  1.8172  0.3194  10.836  1.4224 13.333  1.1976 -2.497184      1.859445  
1 1 1 12  -27 2  o 15.923  1.1658 2.5879  0.3713  2.5879  0.3713  ?       ?       15.923  1.1658 ?       ?      ?              ?         
1 1 1 12  -27 3  o 24.018  1.6100 6.4499  0.7252  7.0852  0.9157  5.3813  1.1876  26.017  1.7598 22.020  2.6966 3.996658       3.220073  
1 1 1 12  -27 4  o 16.916  1.8753 2.9023  0.4531  2.7632  0.4923  3.6725  1.1585  16.345  1.5060 17.487  3.4350 -1.142462      3.750633  
1 1 1 12  -27 5  o 11.239  0.9216 1.3003  0.2063  1.1792  0.2938  1.4181  0.2897  10.705  1.3722 11.772  1.2306 -1.066841      1.843143  
1 1 1 12  -27 6  o 4.7085  1.8822 0.1343  0.2676  0.1343  0.2676  ?       ?       4.7085  1.8822 ?       ?      ?              ?         
1 1 1 12  -27 7  o 6.5328  1.5560 0.0000  0.0000  ?       ?       0.4602  0.2007  ?       ?      6.5328  1.5560 ?              ?         
1 1 1 12  -27 8  o 19.567  0.7933 3.8204  0.3055  3.4513  0.3921  4.3908  0.4874  18.410  1.0649 20.724  1.1761 -2.313868      1.586564  
1 1 1 12  -27 9  o 7.4594  1.2365 0.0000  0.0000  ?       ?       0.5702  0.1845  ?       ?      7.4594  1.2365 ?              ?         
1 1 1 12  -27 10 o 6.9480  1.1172 0.5276  0.1487  0.4862  0.2409  0.5531  0.1890  6.6785  1.7734 7.2176  1.3593 -0.5390882     2.234458  
1 1 1 12  -27 12 o 7.9692  1.0959 0.7742  0.1630  0.3829  0.2615  1.0230  0.2085  5.9520  1.9273 9.9864  1.0438 -4.034385      2.191798  
1 1 1 12  -27 13 o 7.4530  1.0468 0.5086  0.1513  1.0448  0.2658  0.2515  0.1840  9.9954  1.3294 4.9106  1.6173 5.084829       2.093524  
1 1 1 12  -27 14 o 4.8539  1.1449 0.1790  0.1255  0.4264  0.2370  0.0826  0.1479  6.1581  1.8075 3.5497  1.4058 2.608383       2.289850  
1 1 1 12  -27 15 o 14.250  0.8222 2.0449  0.2289  1.5208  0.2997  2.7782  0.3545  12.086  1.2399 16.414  1.0800 -4.327895      1.644322  
1 1 1 12  -27 16 o 9.5851  1.0608 0.9506  0.2034  0.9506  0.2034  ?       ?       9.5851  1.0608 ?       ?      ?              ?         
1 1 1 12  -27 17 o 10.402  1.4177 2.1082  0.2700  2.3945  0.2831  -0.7612 0.8963  15.256  0.9279 5.5477  2.6792 9.707817       2.835340  
1 1 1 12  -27 18 o 8.9523  1.1026 0.8364  0.1974  0.8364  0.1974  ?       ?       8.9523  1.1026 ?       ?      ?              ?         
1 1 1 12  -27 19 f 2.6700  0.8599 -0.0841 0.1036  -0.2231 0.1729  -0.0062 0.1295  2.5028  1.2008 2.8372  1.2311 -0.3343725     1.719751  
1 1 1 12  -27 21 f 5.7967  1.5196 0.3812  0.1783  0.3812  0.1783  ?       ?       5.7967  1.5196 ?       ?      ?              ?         
1 1 1 12  -27 22 o 8.9527  1.0482 0.0000  0.0000  ?       ?       0.8480  0.1877  ?       ?      8.9527  1.0482 ?              ?         
1 1 1 12  -26 0  o 23.943  1.9631 6.5284  0.8320  9.3506  1.1779  3.7177  1.1755  29.935  1.9675 17.951  3.3976 11.98326       3.926162  
1 1 1 12  -26 1  o 9.0547  1.7786 0.8743  0.3106  0.8743  0.3106  ?       ?       9.0547  1.7786 ?       ?      ?              ?         
1 1 1 12  -26 2  o 14.563  1.1551 0.0000  0.0000  ?       ?       2.1504  0.3364  ?       ?      14.563  1.1551 ?              ?         
1 1 1 12  -26 3  f 30.566  1.0518 9.5484  0.6390  9.4728  0.8562  9.6435  0.9600  30.466  1.4052 30.665  1.5653 -0.1990185     2.103523  
1 1 1 12  -26 4  o 30.804  1.4173 9.6888  0.8731  9.6888  0.8731  ?       ?       30.804  1.4173 ?       ?      ?              ?         
1 1 1 12  -26 5  o 25.269  1.2332 6.4899  0.6232  6.4899  0.6232  ?       ?       25.269  1.2332 ?       ?      ?              ?         
1 1 1 12  -26 6  o 15.215  0.8376 2.3039  0.2521  1.9183  0.3320  2.8286  0.3873  13.737  1.2085 16.692  1.1600 -2.954802      1.675121  
1 1 1 12  -26 7  o 21.028  1.0687 3.0174  0.3284  7.3022  0.9641  2.4550  0.3493  26.505  1.8187 15.552  1.1229 10.95268       2.137442  
1 1 1 12  -26 8  o 10.722  1.1702 1.1573  0.2022  1.2981  0.4373  1.1190  0.2281  10.944  2.0731 10.500  1.0861 0.4439135      2.340349  
1 1 1 12  -26 10 o 8.0885  0.9325 0.6726  0.1420  0.7133  0.2360  0.6494  0.1778  8.1919  1.4962 7.9850  1.1133 0.2068930      1.864958  
1 1 1 12  -26 11 f 5.9526  1.0504 0.4006  0.1350  0.1747  0.2176  0.5420  0.1721  4.6239  1.7368 7.2812  1.1820 -2.657274      2.100813  
1 1 1 12  -26 12 o 9.4285  1.1558 0.9082  0.2179  0.9082  0.2179  ?       ?       9.4285  1.1558 ?       ?      ?              ?         
1 1 1 12  -26 14 o 14.346  0.9455 2.0984  0.2713  2.0984  0.2713  ?       ?       14.346  0.9455 ?       ?      ?              ?         
1 1 1 12  -26 15 o 1.8469  0.9219 0.0000  0.0000  ?       ?       -0.3683 0.1400  ?       ?      1.8469  0.9219 ?              ?         
1 1 1 12  -26 16 o 8.5334  1.1175 0.7551  0.1907  0.7551  0.1907  ?       ?       8.5334  1.1175 ?       ?      ?              ?         
1 1 1 12  -26 17 o 5.1632  0.7696 0.0419  0.1229  0.7214  0.1965  -0.3952 0.1576  8.3381  1.1781 1.9884  0.9905 6.349666       1.539193  
1 1 1 12  -26 18 o 6.9957  0.9259 0.5587  0.1296  0.1637  0.1809  0.9751  0.1857  4.2617  1.5868 9.7297  0.9544 -5.468044      1.851711  
1 1 1 12  -26 20 o 5.3619  1.4584 0.3212  0.1605  0.3212  0.1605  ?       ?       5.3619  1.4584 ?       ?      ?              ?         
1 1 1 12  -26 21 o 9.6581  0.7349 0.9360  0.1372  0.6546  0.1775  1.3533  0.2162  7.8898  1.1249 11.426  0.9459 -3.536617      1.469744  
1 1 1 12  -26 22 o 2.4777  1.1753 0.0000  0.0000  ?       ?       -0.1703 0.1571  ?       ?      2.4777  1.1753 ?              ?         
1 1 1 12  -26 23 f 3.0677  1.0663 -0.2561 0.1567  -0.3940 0.3873  -0.2291 0.1713  3.6939  1.7783 2.4415  1.1771 1.252474       2.132609  
1 1 1 12  -25 0  o 11.475  1.0570 1.3621  0.2269  0.9189  0.3094  1.8777  0.3337  9.3317  1.7226 13.618  1.2253 -4.286387      2.113926  
1 1 1 12  -25 1  o 19.296  0.8440 3.7658  0.3251  3.7636  0.4462  3.7683  0.4746  19.296  1.1562 19.295  1.2299 0.1543045E-02  1.687999  
1 1 1 12  -25 2  o 9.8652  1.5107 1.1156  0.2472  0.8471  0.5330  1.1892  0.2791  8.8967  2.7330 10.834  1.2880 -1.936974      3.021323  
1 1 1 12  -25 3  o 7.3782  1.5835 0.4904  0.2044  0.7125  0.5021  0.4463  0.2238  8.2687  2.6702 6.4878  1.7031 1.780899       3.167091  
1 1 1 12  -25 4  o 16.333  1.1256 2.6947  0.3677  2.6947  0.3677  ?       ?       16.333  1.1256 ?       ?      ?              ?         
1 1 1 12  -25 6  o 17.122  0.7762 2.9365  0.2644  2.7253  0.3524  3.2084  0.3999  16.427  1.0726 17.816  1.1223 -1.388378      1.552474  
1 1 1 12  -25 7  o 9.5366  1.4055 0.9261  0.2681  0.9261  0.2681  ?       ?       9.5366  1.4055 ?       ?      ?              ?         
1 1 1 12  -25 8  o 21.023  1.0976 4.4711  0.4615  4.4711  0.4615  ?       ?       21.023  1.0976 ?       ?      ?              ?         
1 1 1 12  -25 9  o 21.992  0.8277 4.8233  0.3584  4.4828  0.4615  5.3411  0.5690  21.048  1.0963 22.937  1.2404 -1.889023      1.655455  
1 1 1 12  -25 10 o 13.482  0.9741 0.0000  0.0000  ?       ?       1.8362  0.2626  ?       ?      13.482  0.9741 ?              ?         
1 1 1 12  -25 13 o 12.889  0.9763 1.6861  0.2517  1.6861  0.2517  ?       ?       12.889  0.9763 ?       ?      ?              ?         
1 1 1 12  -25 14 o 9.1625  0.7238 0.8590  0.1313  0.7202  0.1855  0.9982  0.1858  8.4042  1.1038 9.9209  0.9366 -1.516667      1.447641  
1 1 1 12  -25 15 o 4.1999  1.8855 -0.1147 0.3298  -0.1147 0.3298  ?       ?       4.1999  1.8855 ?       ?      ?              ?         
1 1 1 12  -25 16 o 4.2023  0.9969 0.1656  0.1110  -0.0052 0.1769  0.2765  0.1425  3.3454  1.4452 5.0593  1.3735 -1.713924      1.993773  
1 1 1 12  -25 17 o 7.1473  0.9274 0.7469  0.1724  -0.4373 0.3196  1.2328  0.2048  3.3215  1.6031 10.973  0.9330 -7.651695      1.854804  
1 1 1 12  -25 18 o 5.1743  2.0588 0.2037  0.3187  0.2037  0.3187  ?       ?       5.1743  2.0588 ?       ?      ?              ?         
1 1 1 12  -25 19 o 2.9310  1.4619 -0.8374 0.3485  -0.8374 0.3485  ?       ?       2.9310  1.4619 ?       ?      ?              ?         
1 1 1 12  -25 20 f 9.8492  3.3929 0.0000  0.0000  ?       ?       1.4288  0.8108  ?       ?      9.8492  3.3929 ?              ?         
1 1 1 12  -25 21 f 5.0279  0.9531 0.2823  0.1097  0.0940  0.1632  0.4377  0.1482  3.7024  1.4731 6.3533  1.2099 -2.650986      1.906280  
1 1 1 12  -25 23 o 7.1451  1.4044 0.0000  0.0000  ?       ?       0.5674  0.1935  ?       ?      7.1451  1.4044 ?              ?         
1 1 1 12  -25 24 o 6.2542  1.1273 0.4767  0.1534  0.6776  0.2073  0.2334  0.2282  7.7631  1.3849 4.7453  1.7792 3.017865       2.254626  
1 1 1 12  -24 0  o 42.290  1.9098 18.260  1.5865  16.184  2.0242  21.565  2.5543  39.353  2.5719 45.227  2.8239 -5.873886      3.819517  
1 1 1 12  -24 1  o 22.623  1.2139 5.1687  0.5493  5.1687  0.5493  ?       ?       22.623  1.2139 ?       ?      ?              ?         
1 1 1 12  -24 2  o 29.967  1.3759 9.0935  0.8247  9.0935  0.8247  ?       ?       29.967  1.3759 ?       ?      ?              ?         
1 1 1 12  -24 3  o 9.4213  0.9880 0.8835  0.1844  1.0212  0.2855  0.7849  0.2416  10.038  1.4222 8.8045  1.3718 1.233586       1.976020  
1 1 1 12  -24 4  o 10.055  0.9905 0.8548  0.1713  1.9373  0.3181  0.4127  0.2033  13.858  1.1477 6.2519  1.6148 7.605736       1.981094  
1 1 1 12  -24 5  o 20.647  0.8167 4.2686  0.3359  4.8006  0.4998  3.8302  0.4537  21.813  1.1456 19.481  1.1644 2.331814       1.633434  
1 1 1 12  -24 6  o 24.359  1.2581 0.0000  0.0000  ?       ?       6.0006  0.6129  ?       ?      24.359  1.2581 ?              ?         
1 1 1 12  -24 7  o 14.414  0.7810 2.0723  0.2228  1.6971  0.2993  2.5388  0.3338  12.961  1.1547 15.866  1.0518 -2.905180      1.561950  
1 1 1 12  -24 8  o 10.496  0.8662 1.1591  0.1733  0.7828  0.2506  1.5039  0.2398  8.7760  1.4275 12.216  0.9816 -3.440347      1.732455  
1 1 1 12  -24 10 o 9.6167  0.7821 0.9090  0.1462  1.0412  0.2428  0.8338  0.1831  10.142  1.1969 9.0917  1.0072 1.050082       1.564276  
1 1 1 12  -24 11 o 17.414  0.8810 3.1388  0.2985  2.7673  0.4629  3.4033  0.3905  16.479  1.4044 18.348  1.0641 -1.869135      1.762007  
1 1 1 12  -24 13 o 11.441  1.9982 1.2775  0.3287  1.2182  0.3500  1.7209  0.9577  10.870  1.6098 12.013  3.6579 -1.142399      3.996425  
1 1 1 12  -24 14 o 5.0303  1.7307 -0.1021 0.1763  -0.0985 0.1794  -0.2044 0.9496  3.0174  1.3701 7.0431  3.1786 -4.025747      3.461349  
1 1 1 12  -24 15 o 3.7416  1.4209 0.0000  0.0000  ?       ?       0.1056  0.1468  ?       ?      3.7416  1.4209 ?              ?         
1 1 1 12  -24 16 o 4.3890  1.3153 0.0000  0.0000  ?       ?       0.2006  0.1245  ?       ?      4.3890  1.3153 ?              ?         
1 1 1 12  -24 17 o 10.579  0.8874 0.0000  0.0000  ?       ?       1.1373  0.1877  ?       ?      10.579  0.8874 ?              ?         
1 1 1 12  -24 19 o 7.8410  0.6911 0.6065  0.1058  0.7513  0.1744  0.5221  0.1331  8.5430  1.0205 7.1389  0.9322 1.404163       1.382180  
1 1 1 12  -24 20 o 8.8649  0.9021 0.0000  0.0000  ?       ?       0.8055  0.1599  ?       ?      8.8649  0.9021 ?              ?         
1 1 1 12  -24 21 o 3.8679  0.9958 0.1208  0.1099  -0.0243 0.1703  0.2244  0.1438  3.1677  1.3931 4.5680  1.4231 -1.400290      1.991518  
1 1 1 12  -24 22 o 2.6528  0.8753 -0.1349 0.1147  -0.1765 0.1761  -0.1043 0.1511  2.6643  1.2560 2.6412  1.2195 0.2300811E-01  1.750591  
1 1 1 12  -24 23 o 2.5451  1.2145 -0.1968 0.1709  -0.1968 0.1709  ?       ?       2.5451  1.2145 ?       ?      ?              ?         
1 1 1 12  -24 24 o 9.7754  0.8653 0.9632  0.1639  0.8152  0.2033  1.2383  0.2771  8.7877  1.1566 10.763  1.2873 -1.975419      1.730516  
1 1 1 12  -24 25 o 4.6693  1.2047 0.1617  0.1633  -0.0499 0.2192  0.4255  0.2448  3.4089  1.5334 5.9298  1.8583 -2.520912      2.409303  
1 1 1 12  -23 0  o 34.018  1.1339 11.569  0.7633  10.648  0.9958  12.882  1.1887  32.419  1.5358 35.617  1.6687 -3.197636      2.267877  
1 1 1 12  -23 1  o 58.990  1.8342 36.026  2.1633  37.001  3.1085  35.111  3.0124  59.758  2.6009 58.223  2.5870 1.535385       3.668412  
1 1 1 12  -23 2  o 24.245  1.2041 5.9229  0.5839  5.9229  0.5839  ?       ?       24.245  1.2041 ?       ?      ?              ?         
1 1 1 12  -23 3  o 15.169  0.8554 2.2215  0.2535  1.7124  0.3247  3.0165  0.4058  13.032  1.2458 17.305  1.1724 -4.272676      1.710740  
1 1 1 12  -23 4  o 35.379  1.5705 12.685  1.1113  12.685  1.1113  ?       ?       35.379  1.5705 ?       ?      ?              ?         
1 1 1 12  -23 5  o 30.181  1.3731 9.2078  0.8288  9.2078  0.8288  ?       ?       30.181  1.3731 ?       ?      ?              ?         
1 1 1 12  -23 6  o 45.589  1.9759 21.283  1.8016  21.283  1.8016  ?       ?       45.589  1.9759 ?       ?      ?              ?         
1 1 1 12  -23 7  o 23.524  1.5905 5.6241  0.7483  5.6241  0.7483  ?       ?       23.524  1.5905 ?       ?      ?              ?         
1 1 1 12  -23 8  o 10.297  1.8167 1.4717  0.3429  1.6918  0.3668  -0.0486 0.9641  12.922  1.4195 7.6720  3.3447 5.249531       3.633417  
1 1 1 12  -23 9  o 14.844  3.4144 0.0000  0.0000  ?       ?       2.4575  0.9932  ?       ?      14.844  3.4144 ?              ?         
1 1 1 12  -23 11 o 19.133  1.0084 3.6906  0.3859  3.6906  0.3859  ?       ?       19.133  1.0084 ?       ?      ?              ?         
1 1 1 12  -23 12 o 22.752  1.0788 5.2262  0.4909  5.2262  0.4909  ?       ?       22.752  1.0788 ?       ?      ?              ?         
1 1 1 12  -23 13 o 16.978  0.7096 2.8858  0.2373  2.7759  0.3072  3.0484  0.3736  16.593  0.9256 17.363  1.0759 -0.7702942     1.419220  
1 1 1 12  -23 14 o 9.1745  0.7077 0.8269  0.1279  0.9950  0.2036  0.7175  0.1643  9.9203  1.0264 8.4288  0.9747 1.491480       1.415452  
1 1 1 12  -23 16 o 6.8861  1.0287 0.0000  0.0000  ?       ?       0.4818  0.1417  ?       ?      6.8861  1.0287 ?              ?         
1 1 1 12  -23 17 o 13.462  0.7103 1.8405  0.1897  1.8532  0.2872  1.8306  0.2528  13.490  1.0645 13.434  0.9408 0.5595112E-01  1.420667  
1 1 1 12  -23 18 o 12.327  0.7139 1.5355  0.1735  1.2110  0.2345  1.9282  0.2580  10.884  1.0774 13.771  0.9368 -2.886625      1.427725  
1 1 1 12  -23 21 o 6.9167  1.0976 0.4964  0.1518  0.4964  0.1518  ?       ?       6.9167  1.0976 ?       ?      ?              ?         
1 1 1 12  -23 22 o 1.9801  0.9821 0.0000  0.0000  ?       ?       -0.3335 0.1470  ?       ?      1.9801  0.9821 ?              ?         
1 1 1 12  -23 23 o 7.3148  1.4175 0.0000  0.0000  ?       ?       0.5912  0.2000  ?       ?      7.3148  1.4175 ?              ?         
1 1 1 12  -23 24 o 4.8015  1.1730 0.2486  0.1456  0.3447  0.1862  0.0969  0.2337  5.4770  1.6000 4.1261  1.7158 1.350989       2.346073  
1 1 1 12  -23 25 o 8.4965  1.3502 0.7853  0.2294  0.7853  0.2294  ?       ?       8.4965  1.3502 ?       ?      ?              ?         
1 1 1 12  -23 26 o 6.9400  2.1155 0.0000  0.0000  ?       ?       0.6200  0.3202  ?       ?      6.9400  2.1155 ?              ?         
1 1 1 12  -22 0  o 57.751  1.7773 34.218  2.0505  35.494  2.9878  33.082  2.8193  58.749  2.5429 56.754  2.4838 1.995342       3.554658  
1 1 1 12  -22 1  o 31.234  1.4425 9.8425  0.9011  9.8425  0.9011  ?       ?       31.234  1.4425 ?       ?      ?              ?         
1 1 1 12  -22 2  o 19.282  1.1882 3.7403  0.4582  3.7403  0.4582  ?       ?       19.282  1.1882 ?       ?      ?              ?         
1 1 1 12  -22 3  o 28.583  1.8149 8.2857  1.0375  8.2857  1.0375  ?       ?       28.583  1.8149 ?       ?      ?              ?         
1 1 1 12  -22 4  o 20.369  2.0223 5.0613  0.6827  7.0223  0.8915  2.2800  1.0617  26.333  1.6927 14.404  3.6733 11.92890       4.044571  
1 1 1 12  -22 5  o 12.722  3.4870 0.0000  0.0000  ?       ?       1.7652  0.9133  ?       ?      12.722  3.4870 ?              ?         
1 1 1 12  -22 6  o 31.674  1.0425 10.116  0.6574  9.9347  0.8848  10.340  0.9821  31.371  1.4103 31.977  1.5357 -0.6057110     2.085021  
1 1 1 12  -22 8  o 3.8293  1.1137 -0.0693 0.1437  0.2059  0.2422  -0.2188 0.1785  5.0174  1.8416 2.6412  1.2528 2.376160       2.227326  
1 1 1 12  -22 9  o 17.287  1.0513 3.0074  0.3635  3.0074  0.3635  ?       ?       17.287  1.0513 ?       ?      ?              ?         
1 1 1 12  -22 10 o 14.833  1.0191 2.2151  0.3023  2.2151  0.3023  ?       ?       14.833  1.0191 ?       ?      ?              ?         
1 1 1 12  -22 11 o 22.287  1.0744 5.0053  0.4789  5.0053  0.4789  ?       ?       22.287  1.0744 ?       ?      ?              ?         
1 1 1 12  -22 12 o 19.760  0.9601 3.8772  0.3754  3.2546  0.4939  4.7286  0.5776  17.916  1.3784 21.604  1.3367 -3.688145      1.920114  
1 1 1 12  -22 13 o 9.4486  0.9946 1.0383  0.1609  0.6156  0.2655  1.2836  0.2023  7.6036  1.7763 11.294  0.8955 -3.689956      1.989239  
1 1 1 12  -22 14 o 7.9680  0.8223 0.6772  0.1223  0.5165  0.1850  0.8019  0.1630  7.0140  1.3677 8.9221  0.9135 -1.908113      1.644659  
1 1 1 12  -22 15 o 4.1182  1.0084 0.1542  0.0980  0.1652  0.1659  0.1484  0.1215  4.3065  1.5296 3.9299  1.3143 0.3765643      2.016714  
1 1 1 12  -22 16 o 19.455  0.7400 3.7234  0.2767  3.4573  0.3413  4.2335  0.4725  18.499  0.9224 20.412  1.1575 -1.912151      1.480044  
1 1 1 12  -22 17 o 17.507  0.9895 0.0000  0.0000  ?       ?       3.1089  0.3465  ?       ?      17.507  0.9895 ?              ?         
1 1 1 12  -22 18 o 6.0179  1.0977 0.0000  0.0000  ?       ?       0.3802  0.1272  ?       ?      6.0179  1.0977 ?              ?         
1 1 1 12  -22 19 o 8.4431  0.7508 0.6927  0.1132  0.3815  0.1436  1.2047  0.1842  5.9843  1.2414 10.902  0.8447 -4.917500      1.501573  
1 1 1 12  -22 21 o 3.0013  1.3001 -0.0084 0.1439  -0.0084 0.1439  ?       ?       3.0013  1.3001 ?       ?      ?              ?         
1 1 1 12  -22 22 o 2.4278  1.1580 0.0000  0.0000  ?       ?       -0.1850 0.1549  ?       ?      2.4278  1.1580 ?              ?         
1 1 1 12  -22 23 f 4.4669  1.0293 0.1569  0.1319  0.3893  0.1794  -0.1160 0.1945  5.8960  1.5140 3.0379  1.3949 2.858048       2.058562  
1 1 1 12  -22 24 o 7.3722  1.2027 0.7064  0.1953  0.1976  0.3234  0.9984  0.2449  5.0448  2.0473 9.6996  1.2627 -4.654898      2.405337  
1 1 1 12  -22 25 f 4.8443  2.3708 0.0000  0.0000  ?       ?       -0.8221 0.7708  ?       ?      4.8443  2.3708 ?              ?         
1 1 1 12  -22 26 o 5.9360  2.0356 0.4334  0.2916  0.4334  0.2916  ?       ?       5.9360  2.0356 ?       ?      ?              ?         
1 1 1 12  -21 0  o 17.359  1.7970 3.3307  0.4620  3.4643  0.5164  2.7947  1.0343  18.555  1.3916 16.162  3.3138 2.393017       3.594090  
1 1 1 12  -21 1  o 11.780  1.8513 2.1019  0.3945  2.4889  0.4261  -0.2207 1.0440  15.731  1.3545 7.8288  3.4461 7.902308       3.702699  
1 1 1 12  -21 2  o 16.323  0.8450 2.5169  0.2670  3.6228  0.4401  1.8725  0.3359  18.994  1.1586 13.652  1.2304 5.342103       1.690037  
1 1 1 12  -21 3  o 24.517  0.9025 6.0366  0.4423  6.3010  0.6354  5.7881  0.6161  25.038  1.2688 23.996  1.2837 1.042208       1.804962  
1 1 1 12  -21 4  o 23.594  1.2106 5.5937  0.5712  5.5937  0.5712  ?       ?       23.594  1.2106 ?       ?      ?              ?         
1 1 1 12  -21 5  o 75.848  3.2769 59.648  4.9709  59.648  4.9709  ?       ?       75.848  3.2769 ?       ?      ?              ?         
1 1 1 12  -21 6  o 23.369  1.1608 5.4879  0.5425  5.4879  0.5425  ?       ?       23.369  1.1608 ?       ?      ?              ?         
1 1 1 12  -21 7  o 14.035  1.1008 1.9790  0.3090  1.9790  0.3090  ?       ?       14.035  1.1008 ?       ?      ?              ?         
1 1 1 12  -21 8  f 23.966  1.1217 5.6538  0.5201  6.3954  0.8729  5.2457  0.6475  25.127  1.7370 22.805  1.4197 2.321993       2.243384  
1 1 1 12  -21 9  o 11.679  1.2705 1.6712  0.2499  0.6858  0.3917  2.3477  0.3246  8.0767  2.3085 15.282  1.0620 -7.205067      2.541091  
1 1 1 12  -21 10 o 27.479  1.2542 7.6085  0.6893  7.6085  0.6893  ?       ?       27.479  1.2542 ?       ?      ?              ?         
1 1 1 12  -21 11 o 19.402  0.7754 3.7653  0.2973  3.6382  0.3887  3.9443  0.4615  19.018  1.0220 19.785  1.1664 -0.7663498     1.550765  
1 1 1 12  -21 12 o 20.435  0.7787 4.1655  0.3119  4.0005  0.3997  4.4226  0.4990  19.936  1.0023 20.933  1.1919 -0.9972382     1.557305  
1 1 1 12  -21 13 o 7.9794  0.7949 0.6416  0.1236  0.6445  0.1988  0.6398  0.1578  7.9863  1.2445 7.9726  0.9894 0.1376963E-01  1.589868  
1 1 1 12  -21 14 f 25.728  0.8647 6.5503  0.4342  6.0675  0.5485  7.3610  0.7107  24.510  1.1188 26.945  1.3188 -2.434761      1.729465  
1 1 1 12  -21 15 o 22.456  0.8095 4.9230  0.3505  4.4890  0.4332  5.7452  0.5962  21.096  1.0268 23.816  1.2517 -2.720009      1.618984  
1 1 1 12  -21 16 o 26.825  1.1894 7.2954  0.6381  7.2954  0.6381  ?       ?       26.825  1.1894 ?       ?      ?              ?         
1 1 1 12  -21 17 o 25.829  0.8871 6.6893  0.4451  6.3696  0.5602  7.2367  0.7330  25.054  1.1180 26.604  1.3777 -1.550558      1.774246  
1 1 1 12  -21 18 o 3.4804  0.9284 0.0777  0.0844  0.1454  0.1483  0.0453  0.1026  4.0402  1.4449 2.9206  1.1662 1.119611       1.856833  
1 1 1 12  -21 19 o 4.0627  1.3780 0.1593  0.1336  0.1593  0.1336  ?       ?       4.0627  1.3780 ?       ?      ?              ?         
1 1 1 12  -21 20 o 10.387  0.8080 1.0932  0.1678  1.0932  0.1678  ?       ?       10.387  0.8080 ?       ?      ?              ?         
1 1 1 12  -21 21 o 8.2181  1.1210 0.8290  0.1428  0.5702  0.3113  0.8979  0.1607  7.0527  2.0720 9.3836  0.8561 -2.330961      2.241915  
1 1 1 12  -21 22 o 4.4369  2.2003 0.0000  0.0000  ?       ?       -1.3957 0.7367  ?       ?      4.4369  2.2003 ?              ?         
1 1 1 12  -21 23 o 6.0532  1.1538 0.4179  0.1420  0.4477  0.1826  0.3721  0.2260  6.3528  1.4659 5.7537  1.7821 0.5991302      2.307569  
1 1 1 12  -21 24 o 12.094  0.7876 1.4328  0.1810  1.2394  0.2187  1.8533  0.3226  10.932  1.0004 13.256  1.2167 -2.323346      1.575161  
1 1 1 12  -21 25 o 4.6512  1.3431 -0.0226 0.2387  0.4057  0.3249  -0.5251 0.3519  5.9684  2.1385 3.3339  1.6254 2.634527       2.686124  
1 1 1 12  -21 26 o 5.6954  2.0096 0.3676  0.2859  0.3676  0.2859  ?       ?       5.6954  2.0096 ?       ?      ?              ?         
1 1 1 12  -20 1  o 25.664  1.3496 0.0000  0.0000  ?       ?       6.6156  0.6927  ?       ?      25.664  1.3496 ?              ?         
1 1 1 12  -20 2  o 19.484  1.3704 0.0000  0.0000  ?       ?       3.8137  0.5340  ?       ?      19.484  1.3704 ?              ?         
1 1 1 12  -20 3  o 20.257  1.2342 0.0000  0.0000  ?       ?       4.1188  0.5000  ?       ?      20.257  1.2342 ?              ?         
1 1 1 12  -20 4  o 31.698  1.4536 10.130  0.9196  9.2538  1.2683  11.101  1.3352  30.249  2.0964 33.146  2.0142 -2.896603      2.907163  
1 1 1 12  -20 5  o 25.000  1.2297 6.2299  0.5949  6.5809  0.9851  6.0283  0.7464  25.525  1.9296 24.476  1.5248 1.049425       2.459398  
1 1 1 12  -20 6  o 24.132  0.8649 5.8504  0.4172  5.9262  0.5825  5.7706  0.5979  24.294  1.1988 23.969  1.2471 0.3250523      1.729858  
1 1 1 12  -20 7  o 22.796  0.8262 5.2027  0.3761  5.5896  0.5483  4.8588  0.5169  23.595  1.1618 21.997  1.1749 1.597534       1.652366  
1 1 1 12  -20 8  o 24.825  1.1836 6.1911  0.5876  6.1911  0.5876  ?       ?       24.825  1.1836 ?       ?      ?              ?         
1 1 1 12  -20 9  o 24.254  0.8498 5.8863  0.4086  5.7157  0.5399  6.1151  0.6253  23.851  1.1317 24.656  1.2680 -0.8046207     1.699575  
1 1 1 12  -20 10 o 19.916  0.7490 3.9580  0.2972  4.4411  0.4402  3.5533  0.4030  21.026  1.0469 18.805  1.0714 2.220646       1.497962  
1 1 1 12  -20 11 o 7.4160  0.9176 0.5286  0.1284  0.6856  0.2236  0.4512  0.1569  8.2443  1.3559 6.5877  1.2366 1.656568       1.835134  
1 1 1 12  -20 12 o 12.231  0.9645 1.5029  0.2359  1.5029  0.2359  ?       ?       12.231  0.9645 ?       ?      ?              ?         
1 1 1 12  -20 13 o 19.127  0.9401 3.6786  0.3596  3.6786  0.3596  ?       ?       19.127  0.9401 ?       ?      ?              ?         
1 1 1 12  -20 14 o 15.524  0.6648 2.2888  0.1984  1.9709  0.2430  2.9243  0.3435  14.004  0.8675 17.043  1.0077 -3.039489      1.329649  
1 1 1 12  -20 15 o 9.2411  0.9276 0.8597  0.1714  0.8597  0.1714  ?       ?       9.2411  0.9276 ?       ?      ?              ?         
1 1 1 12  -20 16 o 13.855  0.8098 1.9299  0.2244  1.9299  0.2244  ?       ?       13.855  0.8098 ?       ?      ?              ?         
1 1 1 12  -20 17 o 10.496  0.8280 1.1399  0.1495  1.0698  0.2963  1.1638  0.1732  10.239  1.4471 10.754  0.8052 -0.5151424     1.656005  
1 1 1 12  -20 18 o 7.3661  1.3391 0.6837  0.2912  1.0924  0.3133  -1.9129 0.7897  10.309  1.5194 4.4232  2.2054 5.885835       2.678147  
1 1 1 12  -20 19 o 7.9561  3.2303 0.0000  0.0000  ?       ?       0.4866  0.8055  ?       ?      7.9561  3.2303 ?              ?         
1 1 1 12  -20 20 o 2.4171  1.1127 -0.0929 0.1247  -0.0929 0.1247  ?       ?       2.4171  1.1127 ?       ?      ?              ?         
1 1 1 12  -20 22 o 6.0120  1.3617 0.3948  0.1600  0.3948  0.1600  ?       ?       6.0120  1.3617 ?       ?      ?              ?         
1 1 1 12  -20 23 o 7.0504  1.1907 0.5408  0.1646  0.6881  0.2581  0.4399  0.2136  7.8374  1.6945 6.2635  1.6731 1.573975       2.381342  
1 1 1 12  -20 24 o 5.6967  1.6117 0.3641  0.1919  0.3641  0.1919  ?       ?       5.6967  1.6117 ?       ?      ?              ?         
1 1 1 12  -20 25 o 4.0975  1.2017 0.0016  0.1584  -0.1217 0.1915  0.2678  0.2815  2.9825  1.3754 5.2125  1.9710 -2.229999      2.403435  
1 1 1 12  -19 0  o 14.015  0.8462 1.8309  0.2287  2.6218  0.3880  1.4099  0.2831  16.171  1.1997 11.859  1.1938 4.312549       1.692465  
1 1 1 12  -19 1  o 36.566  1.6438 11.765  1.0658  17.475  2.2146  10.044  1.2158  41.543  2.6655 31.590  1.9244 9.953125       3.287560  
1 1 1 12  -19 2  o 25.130  1.3466 6.4478  0.6664  5.3312  0.9641  7.4692  0.9222  23.000  2.0959 27.261  1.6914 -4.260796      2.693237  
1 1 1 12  -19 3  o 3.2196  1.4878 0.0000  0.0000  ?       ?       -0.1880 0.2256  ?       ?      3.2196  1.4878 ?              ?         
1 1 1 12  -19 4  f 57.407  2.4493 33.324  2.8121  33.324  2.8121  ?       ?       57.407  2.4493 ?       ?      ?              ?         
1 1 1 12  -19 5  o 53.898  1.6323 29.211  1.7537  31.078  2.6135  27.681  2.3652  55.445  2.3568 52.350  2.2590 3.094528       3.264644  
1 1 1 12  -19 6  o 59.235  2.5363 35.573  3.0047  35.573  3.0047  ?       ?       59.235  2.5363 ?       ?      ?              ?         
1 1 1 12  -19 7  o 26.499  0.9419 7.0446  0.4987  6.8930  0.6880  7.2123  0.7239  26.200  1.3130 26.797  1.3508 -0.5967369     1.883730  
1 1 1 12  -19 8  o 34.456  1.6069 0.0000  0.0000  ?       ?       11.954  1.1073  ?       ?      34.456  1.6069 ?              ?         
1 1 1 12  -19 9  o 20.404  1.0610 4.1771  0.4330  4.1771  0.4330  ?       ?       20.404  1.0610 ?       ?      ?              ?         
1 1 1 12  -19 10 o 11.026  0.7365 1.2082  0.1605  1.2942  0.2501  1.1479  0.2092  11.354  1.1016 10.697  0.9780 0.6563578      1.473060  
1 1 1 12  -19 11 o 35.021  1.0915 12.364  0.7632  12.196  1.0453  12.556  1.1168  34.774  1.5029 35.267  1.5834 -0.4928551     2.183084  
1 1 1 12  -19 12 o 19.182  0.7318 3.7010  0.2787  3.7289  0.3730  3.6659  0.4193  19.270  0.9678 19.095  1.0979 0.1749172      1.463518  
1 1 1 12  -19 13 o 33.804  1.4651 11.546  0.9906  11.546  0.9906  ?       ?       33.804  1.4651 ?       ?      ?              ?         
1 1 1 12  -19 14 o 18.024  1.6449 3.6086  0.4608  3.7838  0.5245  3.0158  0.9649  19.346  1.3556 16.701  2.9975 2.644400       3.289806  
1 1 1 12  -19 15 o 9.6431  1.7873 0.7615  0.1705  0.7407  0.1743  1.2320  0.8286  8.5773  1.0158 10.709  3.4271 -2.131607      3.574516  
1 1 1 12  -19 16 o 3.6052  0.9069 0.1013  0.0904  -0.0228 0.1431  0.1837  0.1166  2.9710  1.2918 4.2393  1.2733 -1.268327      1.813864  
1 1 1 12  -19 17 o 13.947  0.8767 0.0000  0.0000  ?       ?       1.9576  0.2445  ?       ?      13.947  0.8767 ?              ?         
1 1 1 12  -19 18 o 12.903  0.5730 1.6617  0.1466  1.5740  0.1933  1.7804  0.2250  12.509  0.7728 13.296  0.8462 -0.7869806     1.145956  
1 1 1 12  -19 19 o 6.1427  0.9732 0.0000  0.0000  ?       ?       0.3819  0.1196  ?       ?      6.1427  0.9732 ?              ?         
1 1 1 12  -19 20 o 8.9080  0.6387 0.8121  0.1111  0.7623  0.1741  0.8463  0.1443  8.6617  1.0050 9.1543  0.7883 -0.4926062     1.277317  
1 1 1 12  -19 21 o 9.2058  0.7292 0.8475  0.1328  1.0456  0.2025  0.6980  0.1759  10.138  0.9988 8.2739  1.0628 1.863898       1.458463  
1 1 1 12  -19 22 o 10.169  0.6970 1.0276  0.1363  0.9497  0.1681  1.1766  0.2326  9.6521  0.8708 10.686  1.0884 -1.034036      1.393928  
1 1 1 12  -19 23 o 3.3527  1.0085 -0.0511 0.1363  0.1266  0.1698  -0.3720 0.2282  3.9899  1.5245 2.7154  1.3208 1.274526       2.017035  
1 1 1 12  -19 24 o 6.6723  1.8310 0.0000  0.0000  ?       ?       0.5120  0.2516  ?       ?      6.6723  1.8310 ?              ?         
1 1 1 12  -19 25 o 5.9395  1.3394 0.3975  0.1773  0.3571  0.2322  0.4541  0.2745  5.6309  1.8155 6.2482  1.9698 -0.6173077     2.678820  
1 1 1 12  -18 0  o 90.971  2.7392 83.325  4.9394  91.267  7.6213  77.572  6.4861  94.600  4.0281 87.342  3.7130 7.258110       5.478354  
1 1 1 12  -18 1  f 32.754  1.5416 10.759  1.0099  10.759  1.0099  ?       ?       32.754  1.5416 ?       ?      ?              ?         
1 1 1 12  -18 2  o 91.814  3.3750 87.708  5.9687  90.930  7.5807  82.453  9.6814  94.426  4.0141 89.202  5.4267 5.223778       6.749951  
1 1 1 12  -18 3  o 61.218  2.6053 37.802  3.1899  37.802  3.1899  ?       ?       61.218  2.6053 ?       ?      ?              ?         
1 1 1 12  -18 4  o 14.410  1.2225 2.0808  0.3523  2.0808  0.3523  ?       ?       14.410  1.2225 ?       ?      ?              ?         
1 1 1 12  -18 5  o 38.029  1.6768 14.524  1.2754  14.524  1.2754  ?       ?       38.029  1.6768 ?       ?      ?              ?         
1 1 1 12  -18 6  o 43.385  1.3377 18.853  1.1578  20.127  1.7134  17.783  1.5706  44.725  1.9155 42.046  1.8677 2.678802       2.675356  
1 1 1 12  -18 7  o 30.269  1.3786 9.1940  0.8346  9.1940  0.8346  ?       ?       30.269  1.3786 ?       ?      ?              ?         
1 1 1 12  -18 8  o 54.561  1.6474 30.022  1.7946  31.340  2.6332  28.879  2.4522  55.667  2.3652 53.455  2.2937 2.211792       3.294711  
1 1 1 12  -18 9  o 12.732  1.0178 0.0000  0.0000  ?       ?       1.6250  0.2592  ?       ?      12.732  1.0178 ?              ?         
1 1 1 12  -18 10 o 8.0957  1.7272 0.6861  0.2714  0.6861  0.2714  ?       ?       8.0957  1.7272 ?       ?      ?              ?         
1 1 1 12  -18 11 o 38.355  1.7578 14.955  1.3457  16.337  1.9508  13.699  1.8588  40.057  2.4350 36.653  2.5357 3.404163       3.515544  
1 1 1 12  -18 12 o 26.763  1.2634 6.7768  0.5321  6.5063  0.5868  8.0291  1.2626  25.446  1.1530 28.079  2.2483 -2.633228      2.526730  
1 1 1 12  -18 13 o 40.225  1.2419 16.397  0.9989  16.812  1.4174  15.987  1.4080  40.736  1.7397 39.714  1.7727 1.022350       2.483785  
1 1 1 12  -18 14 o 34.123  1.4618 11.763  0.9976  11.763  0.9976  ?       ?       34.123  1.4618 ?       ?      ?              ?         
1 1 1 12  -18 16 o 8.9943  0.5871 0.8163  0.1048  0.6985  0.1478  0.9354  0.1486  8.3359  0.8866 9.6528  0.7698 -1.316875      1.174147  
1 1 1 12  -18 17 o 13.411  0.6435 1.8129  0.1723  1.7669  0.2496  1.8548  0.2381  13.245  0.9423 13.577  0.8768 -0.3320541     1.287100  
1 1 1 12  -18 18 o 12.654  0.6332 1.6123  0.1594  1.6176  0.2380  1.6079  0.2147  12.668  0.9394 12.639  0.8493 0.2881336E-01  1.266382  
1 1 1 12  -18 19 o 8.4519  0.5884 0.6838  0.0942  0.4282  0.1205  1.0855  0.1511  6.5141  0.9253 10.390  0.7273 -3.875483      1.176880  
1 1 1 12  -18 20 o 15.106  0.5914 2.2307  0.1729  2.0345  0.2148  2.5911  0.2912  14.207  0.7560 16.004  0.9097 -1.797485      1.182824  
1 1 1 12  -18 21 o 13.695  0.8179 1.8959  0.2240  1.8959  0.2240  ?       ?       13.695  0.8179 ?       ?      ?              ?         
1 1 1 12  -18 22 o 8.6298  0.7408 0.7345  0.1253  0.6247  0.1591  0.9142  0.2034  7.8163  1.0175 9.4434  1.0769 -1.627119      1.481566  
1 1 1 12  -18 23 o 9.7934  0.8824 0.7891  0.1458  0.4164  0.1693  1.8609  0.2871  6.1664  1.4038 13.420  1.0696 -7.254040      1.764871  
1 1 1 12  -18 24 o 3.2434  1.4412 -0.0485 0.1883  -0.0485 0.1883  ?       ?       3.2434  1.4412 ?       ?      ?              ?         
1 1 1 12  -18 25 o 4.4842  1.1586 0.1903  0.1282  0.1935  0.1528  0.1826  0.2355  4.3415  1.4738 4.6270  1.7880 -0.2854886     2.317115  
1 1 1 12  -17 0  o 72.583  2.1850 52.597  3.1448  57.410  4.8432  49.089  4.1350  75.396  3.2119 69.769  2.9633 5.626678       4.370057  
1 1 1 12  -17 1  o 53.391  1.6214 28.324  1.7163  31.057  2.6462  26.340  2.2550  55.577  2.3806 51.204  2.2020 4.373795       3.242849  
1 1 1 12  -17 2  o 23.875  1.2928 5.7093  0.6173  5.7093  0.6173  ?       ?       23.875  1.2928 ?       ?      ?              ?         
1 1 1 12  -17 3  o 52.438  1.5884 27.115  1.6432  30.765  2.5965  24.677  2.1223  55.314  2.3471 49.562  2.1410 5.751820       3.176891  
1 1 1 12  -17 4  o 21.938  0.8610 4.8062  0.3772  5.1137  0.5514  4.5355  0.5173  22.596  1.2200 21.280  1.2153 1.315577       1.722078  
1 1 1 12  -17 6  o 12.921  1.1283 0.0000  0.0000  ?       ?       1.6720  0.2916  ?       ?      12.921  1.1283 ?              ?         
1 1 1 12  -17 7  o 17.909  0.8673 3.0752  0.2979  3.7007  0.5156  2.7617  0.3650  19.213  1.3418 16.605  1.0992 2.608763       1.734587  
1 1 1 12  -17 8  o 21.926  1.5482 5.1388  0.6301  7.0215  0.8705  3.0666  0.9133  26.439  1.6463 17.413  2.6224 9.025866       3.096338  
1 1 1 12  -17 10 o 32.010  1.4190 10.291  0.9084  10.291  0.9084  ?       ?       32.010  1.4190 ?       ?      ?              ?         
1 1 1 12  -17 12 o 25.723  1.1487 6.6430  0.5910  6.6430  0.5910  ?       ?       25.723  1.1487 ?       ?      ?              ?         
1 1 1 12  -17 13 o 29.761  1.2939 8.9107  0.7702  8.9107  0.7702  ?       ?       29.761  1.2939 ?       ?      ?              ?         
1 1 1 12  -17 14 o 15.973  1.0256 0.0000  0.0000  ?       ?       2.5632  0.3276  ?       ?      15.973  1.0256 ?              ?         
1 1 1 12  -17 15 o 35.790  1.5313 13.046  1.0927  12.441  1.4764  13.780  1.6249  34.893  2.1156 36.686  2.2146 -1.792774      3.062687  
1 1 1 12  -17 16 o 19.459  0.6962 3.5300  0.2551  3.0450  0.3049  4.6611  0.4657  17.408  0.8758 21.510  1.0825 -4.102108      1.392390  
1 1 1 12  -17 17 o 15.372  0.7788 2.3729  0.2394  2.3729  0.2394  ?       ?       15.372  0.7788 ?       ?      ?              ?         
1 1 1 12  -17 18 o 9.8763  0.5464 0.9066  0.1037  0.7120  0.1273  1.2908  0.1789  8.4191  0.7559 11.334  0.7891 -2.914430      1.092739  
1 1 1 12  -17 19 o 8.0768  0.7662 0.0000  0.0000  ?       ?       0.6561  0.1238  ?       ?      8.0768  0.7662 ?              ?         
1 1 1 12  -17 21 o 6.9096  0.8413 0.5583  0.1084  0.9216  0.1509  0.1710  0.1558  9.5531  0.7899 4.2662  1.4856 5.286870       1.682567  
1 1 1 12  -17 22 o 4.7538  2.2436 0.0000  0.0000  ?       ?       -0.5334 0.5651  ?       ?      4.7538  2.2436 ?              ?         
1 1 1 12  -17 23 o 11.833  1.1073 0.0000  0.0000  ?       ?       1.4445  0.2621  ?       ?      11.833  1.1073 ?              ?         
1 1 1 12  -17 24 o 4.1420  1.2745 -0.0223 0.1915  0.0978  0.3157  -0.0922 0.2409  4.7353  1.9832 3.5487  1.6013 1.186598       2.548965  
1 1 1 12  -17 25 o 11.994  1.4677 0.0000  0.0000  ?       ?       1.5426  0.3521  ?       ?      11.994  1.4677 ?              ?         
1 1 1 12  -16 0  o 112.310 3.3621 126.606 7.4786  139.180 11.588  117.629 9.7907  116.954 4.9540 107.665 4.5468 9.288948       6.724222  
1 1 1 12  -16 1  o 53.490  2.2980 28.721  2.4584  28.721  2.4584  ?       ?       53.490  2.2980 ?       ?      ?              ?         
1 1 1 12  -16 2  o 74.421  3.1364 55.790  4.6683  55.790  4.6683  ?       ?       74.421  3.1364 ?       ?      ?              ?         
1 1 1 12  -16 3  o 88.424  2.6415 78.511  4.6467  84.070  7.0207  74.177  6.1987  91.161  3.8507 85.687  3.6170 5.473618       5.283087  
1 1 1 12  -16 4  o 38.980  2.3409 15.264  1.8249  15.264  1.8249  ?       ?       38.980  2.3409 ?       ?      ?              ?         
1 1 1 12  -16 5  o 16.997  1.8882 3.6851  0.5295  5.1094  0.6704  1.3231  0.8633  22.581  1.4843 11.412  3.4725 11.16884       3.776414  
1 1 1 12  -16 6  o 53.428  1.9718 29.353  2.0535  32.098  2.7031  25.607  3.1578  56.496  2.3923 50.360  3.1352 6.135830       3.943625  
1 1 1 12  -16 7  o 38.143  1.1908 14.553  0.9069  15.297  1.3304  13.906  1.2396  39.051  1.7034 37.236  1.6645 1.815231       2.381586  
1 1 1 12  -16 8  o 50.754  1.5281 25.901  1.5510  26.244  2.2102  25.567  2.1771  51.085  2.1632 50.422  2.1589 0.6632729      3.056225  
1 1 1 12  -16 9  f 38.009  1.1726 14.507  0.8912  14.601  1.2526  14.411  1.2683  38.135  1.6423 37.883  1.6740 0.2521324      2.345121  
1 1 1 12  -16 10 f 14.539  0.6755 2.1143  0.1960  2.1614  0.2874  2.0733  0.2680  14.689  0.9784 14.388  0.9315 0.3013239      1.350921  
1 1 1 12  -16 11 o 26.145  1.0476 5.9693  0.4649  5.2874  0.5206  8.6568  1.0335  22.963  1.1335 29.327  1.7620 -6.363586      2.095114  
1 1 1 12  -16 12 o 14.606  0.8946 2.2092  0.2531  1.6805  0.3732  2.6592  0.3443  12.928  1.4434 16.283  1.0573 -3.354782      1.789242  
1 1 1 12  -16 13 o 25.869  0.8591 6.7325  0.4438  7.0911  0.6227  6.3626  0.6325  26.574  1.1717 25.164  1.2568 1.410025       1.718264  
1 1 1 12  -16 14 o 30.006  0.9430 8.9156  0.5560  8.3279  0.7126  9.8300  0.8888  28.776  1.2381 31.236  1.4228 -2.459303      1.886081  
1 1 1 12  -16 15 o 5.3910  1.2310 0.3043  0.1299  0.3043  0.1299  ?       ?       5.3910  1.2310 ?       ?      ?              ?         
1 1 1 12  -16 16 o 9.7432  0.5426 0.9539  0.1052  0.8369  0.1476  1.0749  0.1500  9.1328  0.8080 10.354  0.7246 -1.220713      1.085274  
1 1 1 12  -16 17 o 25.553  1.1083 6.5821  0.5664  6.5821  0.5664  ?       ?       25.553  1.1083 ?       ?      ?              ?         
1 1 1 12  -16 18 o 16.726  1.2340 3.1723  0.2814  3.3083  0.3065  2.4421  0.7102  18.139  0.8450 15.314  2.3189 2.825458       2.468050  
1 1 1 12  -16 19 o 3.1972  0.7917 0.0721  0.0695  -0.0157 0.0989  0.1575  0.0976  2.4745  1.0750 3.9198  1.1626 -1.445320      1.583462  
1 1 1 12  -16 20 o 10.672  1.3116 0.5782  0.1817  0.4228  0.1894  2.3711  0.6435  6.3030  1.5185 15.041  2.1391 -8.737963      2.623294  
1 1 1 12  -16 21 o 7.0197  1.3825 0.0000  0.0000  ?       ?       0.5223  0.1872  ?       ?      7.0197  1.3825 ?              ?         
1 1 1 12  -16 22 o 14.886  0.7060 1.9902  0.1818  1.7657  0.2054  2.8004  0.3902  13.224  0.7768 16.549  1.1791 -3.325361      1.411937  
1 1 1 12  -16 23 o 7.3577  1.8982 0.6090  0.2811  0.6090  0.2811  ?       ?       7.3577  1.8982 ?       ?      ?              ?         
1 1 1 12  -15 0  o 95.604  2.8607 91.055  5.4113  100.408 8.4263  84.491  7.0593  99.686  4.2264 91.523  3.8566 8.163170       5.721496  
1 1 1 12  -15 1  o 77.172  2.3096 59.091  3.5244  65.344  5.5030  54.742  4.5892  80.563  3.4153 73.781  3.1100 6.782242       4.619156  
1 1 1 12  -15 2  o 62.464  2.6729 37.644  3.2380  46.382  5.4531  32.885  4.0242  67.787  4.0222 57.140  3.5214 10.64723       5.345849  
1 1 1 12  -15 3  o 32.339  1.5890 10.263  1.0142  12.941  1.5579  8.2938  1.3360  35.924  2.1683 28.754  2.3233 7.170486       3.177917  
1 1 1 12  -15 4  o 103.156 3.0797 104.730 6.2183  121.788 10.130  94.416  7.8771  109.638 4.6196 96.674  4.0740 12.96431       6.159422  
1 1 1 12  -15 5  f 59.349  1.7825 35.345  2.1143  36.219  3.0608  34.547  2.9239  60.047  2.5487 58.651  2.4926 1.396683       3.564970  
1 1 1 12  -15 6  o 41.988  1.8270 17.677  1.5342  17.677  1.5342  ?       ?       41.988  1.8270 ?       ?      ?              ?         
1 1 1 12  -15 7  o 85.889  2.5618 73.909  4.3667  80.479  6.6948  69.044  5.7608  89.140  3.7552 82.637  3.4856 6.502701       5.123572  
1 1 1 12  -15 8  o 49.045  1.4809 24.023  1.4468  25.682  2.1665  22.688  1.9439  50.559  2.1425 47.531  2.0449 3.028664       2.961705  
1 1 1 12  -15 9  o 59.807  2.5468 34.284  2.9089  43.195  5.1134  30.020  3.5369  65.150  3.9243 54.463  3.2471 10.68768       5.093531  
1 1 1 12  -15 10 o 36.022  1.3843 12.952  0.9386  13.328  1.6418  12.770  1.1440  36.375  2.2568 35.669  1.6037 0.7061310      2.768573  
1 1 1 12  -15 11 o 21.697  0.7564 4.7191  0.3281  4.8285  0.4618  4.6075  0.4663  21.952  1.0518 21.443  1.0874 0.5096989      1.512896  
1 1 1 12  -15 12 o 62.755  1.8896 39.971  2.3711  40.710  3.3969  39.268  3.3113  63.317  2.6824 62.193  2.6621 1.124905       3.779196  
1 1 1 12  -15 14 o 16.089  0.8191 2.5940  0.2636  2.5940  0.2636  ?       ?       16.089  0.8191 ?       ?      ?              ?         
1 1 1 12  -15 15 o 24.256  1.0622 5.9101  0.5153  5.9101  0.5153  ?       ?       24.256  1.0622 ?       ?      ?              ?         
1 1 1 12  -15 16 o 20.765  0.9307 4.3299  0.3865  4.3299  0.3865  ?       ?       20.765  0.9307 ?       ?      ?              ?         
1 1 1 12  -15 17 o 24.864  0.7919 6.1662  0.3882  5.8741  0.5033  6.5954  0.6101  24.157  1.0417 25.571  1.1930 -1.413963      1.583764  
1 1 1 12  -15 18 o 15.755  1.4090 2.9053  0.3755  3.7185  0.4810  1.6370  0.6007  19.182  1.2538 12.327  2.5236 6.854248       2.817903  
1 1 1 12  -15 19 o 7.5805  0.5355 0.5682  0.0805  0.5102  0.1056  0.6485  0.1243  7.1274  0.7407 8.0337  0.7735 -0.9062538     1.070926  
1 1 1 12  -15 21 o 5.6279  0.9744 0.3547  0.1314  0.0047  0.2119  0.5735  0.1675  3.7424  1.5983 7.5135  1.1149 -3.771162      1.948725  
1 1 1 12  -15 22 o 13.997  0.7620 2.0785  0.2042  1.5474  0.3075  2.4976  0.2732  12.285  1.2517 15.708  0.8695 -3.423058      1.524086  
1 1 1 12  -14 0  o 65.756  2.7899 42.884  3.6244  48.334  5.6894  39.161  4.7019  69.187  4.1116 62.324  3.7722 6.862854       5.579858  
1 1 1 12  -14 1  f 65.227  3.9401 0.0000  0.0000  ?       ?       42.929  5.1400  ?       ?      65.227  3.9401 ?              ?         
1 1 1 12  -14 2  o 56.752  2.0416 28.312  2.1671  47.115  3.9785  20.379  2.5841  68.470  2.9053 45.034  2.8691 23.43591       4.083179  
1 1 1 12  -14 3  o 106.279 3.1696 113.692 6.7094  120.949 10.056  107.868 9.0076  109.286 4.6006 103.273 4.3611 6.013237       6.339138  
1 1 1 12  -14 4  o 44.989  1.3761 19.641  1.2096  23.297  1.9854  17.483  1.5254  48.206  2.0593 41.772  1.8258 6.434929       2.752132  
1 1 1 12  -14 5  o 96.812  2.8792 93.909  5.5418  101.025 8.4072  88.440  7.3695  100.000 4.2036 93.623  3.9357 6.377113       5.758494  
1 1 1 12  -14 6  o 55.241  1.9965 31.047  2.1375  32.350  2.7394  29.020  3.4175  56.777  2.4124 53.705  3.1818 3.071693       3.992935  
1 1 1 12  -14 7  o 76.177  3.2195 58.658  4.8882  61.776  7.2845  56.104  6.5930  77.981  4.6706 74.373  4.4324 3.608208       6.439036  
1 1 1 12  -14 8  o 90.608  2.7006 82.639  4.8709  88.159  7.3294  78.274  6.5186  93.268  3.9292 87.948  3.7059 5.320015       5.401155  
1 1 1 12  -14 9  o 40.088  1.2271 16.024  0.9802  17.208  1.4659  15.065  1.3182  41.418  1.7696 38.758  1.7005 2.660179       2.454255  
1 1 1 12  -14 10 o 21.000  1.1226 0.0000  0.0000  ?       ?       4.4165  0.4715  ?       ?      21.000  1.1226 ?              ?         
1 1 1 12  -14 11 o 24.817  0.8389 6.1798  0.4158  6.4507  0.5828  5.8989  0.5935  25.373  1.1485 24.261  1.2231 1.112633       1.677804  
1 1 1 12  -14 12 o 17.297  0.9077 2.9962  0.3140  2.9962  0.3140  ?       ?       17.297  0.9077 ?       ?      ?              ?         
1 1 1 12  -14 13 o 27.336  0.8838 7.5065  0.4825  7.6629  0.6699  7.3380  0.6956  27.635  1.2121 27.037  1.2865 0.5980549      1.767526  
1 1 1 12  -14 14 o 26.850  0.8463 7.1647  0.4488  6.7964  0.5841  7.6954  0.7013  26.023  1.1223 27.677  1.2669 -1.654001      1.692518  
1 1 1 12  -14 15 o 22.649  0.7508 5.0599  0.3311  4.7790  0.4175  5.5358  0.5434  21.826  0.9565 23.473  1.1576 -1.647051      1.501673  
1 1 1 12  -14 16 o 20.980  1.1638 4.5544  0.4754  5.0230  0.6269  3.9202  0.7293  22.313  1.4047 19.647  1.8559 2.665709       2.327544  
1 1 1 12  -14 17 o 17.777  0.6245 3.1765  0.2182  3.1927  0.2839  3.1532  0.3411  17.839  0.7957 17.715  0.9628 0.1241093      1.249033  
1 1 1 12  -14 18 o 29.865  1.1352 8.8685  0.6336  9.6411  1.1368  8.5204  0.7631  30.706  1.8511 29.025  1.3145 1.680511       2.270349  
1 1 1 12  -14 19 o 10.463  0.6259 1.0670  0.1289  0.8850  0.1662  1.3417  0.2042  9.3784  0.8861 11.547  0.8842 -2.168813      1.251760  
1 1 1 12  -14 20 o 2.7684  1.2499 0.0000  0.0000  ?       ?       -0.0757 0.1470  ?       ?      2.7684  1.2499 ?              ?         
1 1 1 12  -14 21 o 8.3493  0.7291 0.7779  0.1075  0.4911  0.1677  0.9779  0.1400  6.8387  1.2737 9.8599  0.7101 -3.021251      1.458289  
1 1 1 12  -13 0  o 21.879  0.8840 4.4816  0.3710  5.9357  0.6469  3.7687  0.4529  24.352  1.3282 19.406  1.1669 4.945852       1.767979  
1 1 1 12  -13 1  o 67.493  2.0104 44.928  2.6756  50.544  4.2328  41.191  3.4529  70.928  2.9838 64.058  2.6951 6.869980       4.020803  
1 1 1 12  -13 2  o 99.383  2.9577 98.926  5.8443  106.566 8.8654  93.053  7.7722  102.722 4.3152 96.045  4.0461 6.676361       5.915448  
1 1 1 12  -13 3  o 66.357  1.9782 43.485  2.5913  48.713  4.0795  39.950  3.3552  69.631  2.9294 63.084  2.6593 6.547291       3.956417  
1 1 1 12  -13 4  o 54.328  2.3087 29.491  2.4916  31.384  3.7919  28.052  3.3054  55.838  3.3954 52.817  3.1291 3.021347       4.617378  
1 1 1 12  -13 5  o 116.509 4.9868 138.119 11.509  151.514 17.814  128.521 15.079  121.155 7.3517 111.863 6.7399 9.292282       9.973628  
1 1 1 12  -13 6  o 78.015  2.3167 60.649  3.5870  65.956  5.4987  56.718  4.7326  80.938  3.3968 75.091  3.1512 5.846512       4.633434  
1 1 1 12  -13 7  o 103.058 3.0643 106.298 6.2659  115.770 9.6181  99.313  8.2590  106.964 4.4960 99.152  4.1648 7.811302       6.128562  
1 1 1 12  -13 8  o 81.061  2.4089 65.820  3.8857  70.363  5.8598  62.255  5.1912  83.521  3.5080 78.600  3.3023 4.920975       4.817760  
1 1 1 12  -13 9  o 54.792  1.6387 29.953  1.7866  32.178  2.6968  28.213  2.3851  56.586  2.3830 52.999  2.2502 3.586586       3.277464  
1 1 1 12  -13 10 o 46.885  1.9942 22.071  1.8699  22.071  1.8699  ?       ?       46.885  1.9942 ?       ?      ?              ?         
1 1 1 12  -13 11 o 36.667  1.1206 13.482  0.8217  13.784  1.1723  13.191  1.1519  37.071  1.5812 36.264  1.5882 0.8070030      2.241155  
1 1 1 12  -13 12 o 18.394  0.6993 3.3792  0.2549  3.3189  0.3369  3.4599  0.3898  18.205  0.9254 18.584  1.0486 -0.3790035     1.398599  
1 1 1 12  -13 13 o 30.213  0.9352 9.1547  0.5642  9.0707  0.7749  9.2495  0.8231  30.068  1.2886 30.357  1.3557 -0.2894802     1.870393  
1 1 1 12  -13 14 o 43.217  1.8802 18.741  1.6102  21.138  2.4922  17.023  2.1097  45.531  2.7368 40.904  2.5789 4.626865       3.760412  
1 1 1 12  -13 15 f 3.4617  0.6778 0.1097  0.0633  -0.0660 0.0994  0.2295  0.0821  2.2171  1.0102 4.7064  0.9040 -2.489347      1.355636  
1 1 1 12  -13 16 o 19.920  0.9964 0.0000  0.0000  ?       ?       3.9840  0.3970  ?       ?      19.920  0.9964 ?              ?         
1 1 1 12  -13 17 o 10.350  0.7008 0.0000  0.0000  ?       ?       1.0738  0.1451  ?       ?      10.350  0.7008 ?              ?         
1 1 1 12  -13 18 o 10.055  0.7031 0.0000  0.0000  ?       ?       1.0143  0.1414  ?       ?      10.055  0.7031 ?              ?         
1 1 1 12  -13 19 o 19.550  0.6684 3.8319  0.2599  3.9825  0.3918  3.7136  0.3473  19.886  0.9850 19.214  0.9037 0.6721954      1.336758  
1 1 1 12  -12 0  o 85.412  2.5474 72.092  4.2928  81.195  6.7760  65.989  5.5482  89.812  3.7724 81.013  3.4243 8.798317       5.094728  
1 1 1 12  -12 1  o 126.327 3.7657 159.618 9.4162  176.169 14.634  147.925 12.301  131.770 5.5530 120.885 5.0877 10.88439       7.531300  
1 1 1 12  -12 2  o 124.701 4.4957 161.148 11.001  176.969 14.716  141.107 16.563  132.032 5.5728 117.370 7.0560 14.66211       8.991323  
1 1 1 12  -12 3  o 50.482  2.1595 25.098  2.1401  28.189  3.4401  23.147  2.7334  52.952  3.2484 48.012  2.8465 4.939457       4.319099  
1 1 1 12  -12 4  o 131.659 3.9327 173.399 10.226  193.417 16.059  159.742 13.264  137.848 5.8247 125.469 5.2856 12.37868       7.865421  
1 1 1 12  -12 5  o 74.940  2.2268 55.770  3.3049  61.333  5.1224  51.803  4.3257  78.085  3.2800 71.795  3.0125 6.289505       4.453507  
1 1 1 12  -12 6  o 67.697  2.0111 45.752  2.7096  48.915  4.0837  43.263  3.6216  69.765  2.9268 65.629  2.7591 4.135925       4.022288  
1 1 1 12  -12 7  o 42.088  1.2786 17.609  1.0702  19.011  1.6219  16.529  1.4241  43.556  1.8619 40.619  1.7530 2.937191       2.557285  
1 1 1 12  -12 8  o 57.922  2.5377 33.677  2.9398  33.677  2.9398  ?       ?       57.922  2.5377 ?       ?      ?              ?         
1 1 1 12  -12 9  o 41.535  1.8341 17.295  1.5236  17.295  1.5236  ?       ?       41.535  1.8341 ?       ?      ?              ?         
1 1 1 12  -12 10 o 94.925  2.8370 90.570  5.3458  98.381  8.1840  84.758  7.0600  98.409  4.1582 91.441  3.8604 6.968269       5.673925  
1 1 1 12  -12 11 o 15.732  0.6964 2.1800  0.2037  1.7150  0.2399  3.3798  0.3854  13.090  0.9165 18.373  1.0488 -5.283355      1.392824  
1 1 1 12  -12 12 o 42.627  2.6421 0.0000  0.0000  ?       ?       18.346  2.2525  ?       ?      42.627  2.6421 ?              ?         
1 1 1 12  -12 13 o 43.844  1.3399 19.283  1.1706  20.078  1.7446  18.632  1.5789  44.654  1.9534 43.034  1.8345 1.620388       2.679765  
1 1 1 12  -12 14 o 22.342  0.8072 5.0141  0.3595  4.9065  0.5268  5.1079  0.4919  22.114  1.1910 22.569  1.0897 -0.4553871     1.614309  
1 1 1 12  -12 15 o 4.9384  0.7267 0.2736  0.0646  0.1899  0.1179  0.3094  0.0772  4.3185  1.2770 5.5583  0.6942 -1.239799      1.453482  
1 1 1 12  -12 16 o 11.367  0.7765 1.2949  0.1765  1.2949  0.1765  ?       ?       11.367  0.7765 ?       ?      ?              ?         
1 1 1 12  -12 17 o 18.189  0.6268 3.2856  0.2268  2.9319  0.3034  3.7336  0.3414  17.091  0.8877 19.286  0.8852 -2.195639      1.253597  
1 1 1 12  -12 18 o 18.972  0.6248 3.6185  0.2369  3.5046  0.3369  3.7298  0.3333  18.675  0.9020 19.270  0.8648 -0.5944691     1.249583  
1 1 1 12  -11 0  o 181.128 5.4450 333.711 19.623  356.914 29.613  315.546 26.202  186.573 7.9361 175.682 7.4572 10.89107       10.88998  
1 1 1 12  -11 1  o 66.903  2.8274 43.998  3.7090  50.335  5.9976  40.073  4.7197  70.685  4.2425 63.122  3.7386 7.563919       5.654702  
1 1 1 12  -11 2  o 43.403  1.3351 18.581  1.1450  20.678  1.7945  17.140  1.4871  45.435  1.9748 41.372  1.7973 4.063141       2.670195  
1 1 1 12  -11 3  o 206.543 6.2910 436.668 25.732  480.071 39.884  405.717 33.680  214.911 9.2791 198.176 8.4975 16.73546       12.58210  
1 1 1 12  -11 4  o 92.489  2.7494 85.056  5.0326  93.720  7.8269  78.949  6.5711  96.422  4.0587 88.556  3.7101 7.865730       5.498882  
1 1 1 12  -11 5  o 53.328  2.2583 0.0000  0.0000  ?       ?       28.514  2.4087  ?       ?      53.328  2.2583 ?              ?         
1 1 1 12  -11 6  o 82.382  2.4473 67.568  3.9986  73.946  6.1527  62.903  5.2613  85.691  3.5900 79.073  3.3268 6.617760       4.894515  
1 1 1 12  -11 8  o 23.736  0.9817 5.4973  0.4332  6.0253  0.7875  5.2682  0.5187  24.528  1.6053 22.944  1.1304 1.583925       1.963411  
1 1 1 12  -11 9  o 78.568  2.4018 60.040  3.6575  70.742  6.1446  54.168  4.5517  83.758  3.6681 73.379  3.1015 10.37910       4.803537  
1 1 1 12  -11 10 o 13.697  2.1443 1.7228  0.5168  2.5664  1.0359  1.4433  0.5963  15.643  3.4059 11.750  2.6062 3.893024       4.288625  
1 1 1 12  -11 11 o 18.198  0.8136 3.2818  0.2808  3.4228  0.4856  3.2109  0.3441  18.485  1.3134 17.911  0.9607 0.5739899      1.627246  
1 1 1 12  -11 12 o 33.282  1.0515 11.080  0.6972  11.400  1.0387  10.816  0.9406  33.716  1.5404 32.848  1.4317 0.8684731      2.102960  
1 1 1 12  -11 13 o 34.302  1.0690 11.711  0.7273  12.569  1.1165  11.078  0.9586  35.378  1.5779 33.226  1.4426 2.152367       2.137958  
1 1 1 12  -11 14 o 30.695  1.2912 9.4393  0.7896  8.9634  1.0617  10.028  1.1811  29.839  1.7791 31.550  1.8718 -1.711611      2.582425  
1 1 1 12  -11 15 o 16.027  0.5835 2.5697  0.1857  2.6049  0.2811  2.5425  0.2473  16.123  0.8717 15.932  0.7761 0.1907415      1.167082  
1 1 1 12  -11 16 o 31.224  0.9502 9.7911  0.5920  10.089  0.8724  9.5369  0.8060  31.658  1.3778 30.790  1.3089 0.8682423      1.900453  
1 1 1 12  -11 17 o 18.612  0.8400 3.4892  0.3124  3.3780  0.4457  3.5966  0.4380  18.317  1.2167 18.907  1.1583 -0.5894604     1.679930  
1 1 1 12  -10 0  o 38.903  1.7129 15.012  1.3142  16.063  2.0646  14.296  1.7039  40.030  2.5788 37.775  2.2554 2.254868       3.425884  
1 1 1 12  -10 1  o 88.116  2.6166 77.992  4.6086  79.389  6.6534  76.703  6.3898  88.868  3.7434 87.363  3.6571 1.505524       5.233253  
1 1 1 12  -10 2  o 92.702  2.7516 86.160  5.0879  90.087  7.5343  82.868  6.8984  94.625  3.9811 90.779  3.7995 3.845924       5.503241  
1 1 1 12  -10 3  o 86.649  2.5792 74.438  4.4196  82.344  6.8991  68.936  5.7555  90.475  3.8127 82.824  3.4746 7.651817       5.158438  
1 1 1 12  -10 4  o 50.585  1.5481 24.662  1.5140  29.445  2.5655  22.105  1.8753  54.196  2.3668 46.975  1.9961 7.221291       3.096169  
1 1 1 12  -10 5  f 61.521  1.8427 37.938  2.2649  38.704  3.2925  37.250  3.1207  62.107  2.6506 60.936  2.5606 1.171085       3.685466  
1 1 1 12  -10 6  o 53.790  1.6272 28.363  1.7173  32.301  2.7696  25.903  2.1889  56.746  2.4404 50.834  2.1530 5.912766       3.254371  
1 1 1 12  -10 7  o 60.184  1.8285 36.149  2.1886  38.232  3.3082  34.527  2.9186  61.709  2.6805 58.659  2.4877 3.050495       3.657046  
1 1 1 12  -10 8  o 71.532  2.6968 47.465  3.2723  59.678  7.0949  44.165  3.6879  76.761  4.6214 66.303  2.7811 10.45794       5.393673  
1 1 1 12  -10 9  o 57.989  2.4785 33.601  2.8545  36.039  4.3534  31.763  3.7806  59.803  3.6398 56.174  3.3651 3.628574       4.956983  
1 1 1 12  -10 10 o 70.435  2.0961 49.514  2.9325  53.369  4.4725  46.606  3.8838  72.804  3.0716 68.067  2.8529 4.736748       4.192156  
1 1 1 12  -10 11 o 34.744  1.0997 12.084  0.7616  12.269  1.1281  11.930  1.0323  34.984  1.6124 34.504  1.4959 0.4805565      2.199417  
1 1 1 12  -10 12 o 58.822  1.7600 33.998  2.0294  39.020  3.2857  30.901  2.5804  62.223  2.6402 55.421  2.3280 6.802402       3.520011  
1 1 1 12  -10 13 o 28.097  1.0436 7.9443  0.5605  7.8411  0.9399  8.0013  0.6983  27.941  1.6820 28.253  1.2359 -0.3124142     2.087185  
1 1 1 12  -10 14 o 32.131  0.9764 10.362  0.6274  10.215  0.8850  10.511  0.8897  31.901  1.3871 32.361  1.3746 -0.4603519     1.952881  
1 1 1 12  -10 15 o 20.478  0.6453 4.1575  0.2615  4.5073  0.4058  3.9090  0.3420  21.204  0.9570 19.752  0.8659 1.452921       1.290543  
1 1 1 12  -9  0  f 90.867  2.6921 82.967  4.8924  82.493  6.8942  83.447  6.9437  90.606  3.8045 91.128  3.8099 -0.5216599     5.384184  
1 1 1 12  -9  1  o 70.738  2.1140 50.180  2.9903  49.372  4.1861  51.022  4.2731  70.157  2.9834 71.319  2.9958 -1.161850      4.227948  
1 1 1 12  -9  2  o 46.118  1.4201 21.183  1.3016  22.296  1.9735  20.325  1.7316  47.182  2.0914 45.054  1.9218 2.127991       2.840244  
1 1 1 12  -9  3  o 82.634  2.4509 68.467  4.0439  70.708  5.9240  66.510  5.5338  83.891  3.5308 81.376  3.4001 2.514648       4.901748  
1 1 1 12  -9  4  o 37.385  1.2064 13.078  0.8489  16.725  1.5461  11.504  1.0156  40.867  1.8916 33.902  1.4979 6.964592       2.412803  
1 1 1 12  -9  5  o 73.663  2.1907 54.163  3.2109  57.679  4.8435  51.407  4.2888  75.772  3.1961 71.554  2.9969 4.218147       4.381373  
1 1 1 12  -9  6  o 27.319  1.0527 7.5597  0.5674  6.2400  0.8128  8.8142  0.7924  24.963  1.6279 29.675  1.3351 -4.711988      2.105354  
1 1 1 12  -9  7  o 78.467  3.3183 62.074  5.1922  65.091  7.7064  59.565  7.0263  80.185  4.8054 76.749  4.5775 3.436012       6.636652  
1 1 1 12  -9  8  o 55.443  2.0249 31.213  2.1614  32.156  2.7343  29.641  3.5289  56.610  2.4150 54.276  3.2508 2.333572       4.049727  
1 1 1 12  -9  9  o 47.248  1.4269 21.835  1.3205  25.004  2.1435  19.896  1.6763  49.937  2.1462 44.559  1.8810 5.377586       2.853853  
1 1 1 12  -9  10 o 36.265  1.1305 13.177  0.8197  12.801  1.1600  13.551  1.1584  35.747  1.6225 36.782  1.5747 -1.035492      2.260968  
1 1 1 12  -9  11 o 27.230  1.0225 7.3851  0.5533  8.6595  0.8142  6.2913  0.7543  29.402  1.3846 25.057  1.5051 4.344687       2.045065  
1 1 1 12  -9  12 o 34.011  1.0398 11.594  0.7070  11.588  1.0151  11.601  0.9852  34.000  1.4927 34.021  1.4478 -0.2107239E-01 2.079549  
1 1 1 12  -9  13 o 20.931  0.6819 4.3907  0.2850  4.3157  0.4127  4.4590  0.3942  20.760  0.9940 21.103  0.9339 -0.3435116     1.363869  
1 1 1 12  -9  14 o 22.419  0.6925 5.0358  0.3103  5.0229  0.4460  5.0480  0.4321  22.391  0.9959 22.448  0.9625 -0.5720139E-01 1.384973  
1 1 1 12  -8  0  o 128.370 3.8027 166.150 9.7613  164.206 13.651  168.184 13.964  127.607 5.3487 129.132 5.4067 -1.524963      7.605354  
1 1 1 12  -8  1  o 64.653  2.3997 39.730  2.7536  37.364  3.1805  46.810  5.5023  61.061  2.6043 68.244  4.0313 -7.182846      4.799390  
1 1 1 12  -8  2  o 75.796  2.2482 57.419  3.3982  54.822  4.5986  60.543  5.0438  73.921  3.1105 77.671  3.2469 -3.750214      4.496400  
1 1 1 12  -8  3  o 115.589 3.4277 134.651 7.9197  137.408 11.431  132.106 10.983  116.716 4.8970 114.462 4.7974 2.254120       6.855342  
1 1 1 12  -8  4  o 92.842  2.7486 86.535  5.0961  89.468  7.4560  83.964  6.9814  94.306  3.9531 91.377  3.8201 2.929054       5.497266  
1 1 1 12  -8  5  o 86.136  2.5528 74.603  4.3977  74.541  6.2351  74.663  6.2036  86.099  3.6209 86.172  3.5995 -0.7321167E-01 5.105628  
1 1 1 12  -8  6  o 59.034  2.5109 34.594  2.9364  31.892  3.8443  38.379  4.5495  56.317  3.4131 61.751  3.6837 -5.434170      5.021852  
1 1 1 12  -8  7  o 55.974  1.6734 31.368  1.8700  32.301  2.7428  30.557  2.5562  56.748  2.4167 55.201  2.3153 1.546261       3.346811  
1 1 1 12  -8  8  o 62.613  1.8639 39.081  2.3202  41.808  3.5186  36.982  3.0863  64.523  2.7266 60.702  2.5422 3.821114       3.727891  
1 1 1 12  -8  9  o 42.745  1.2941 18.267  1.1035  18.846  1.6301  17.778  1.4992  43.366  1.8795 42.124  1.7795 1.241859       2.588243  
1 1 1 12  -8  10 o 17.456  0.8113 2.6987  0.2605  4.0041  0.5049  2.2251  0.3041  20.000  1.2622 14.912  1.0196 5.088428       1.622520  
1 1 1 12  -8  11 o 43.582  1.3140 18.996  1.1420  19.719  1.6928  18.392  1.5471  44.337  1.9090 42.827  1.8062 1.510120       2.628029  
1 1 1 12  -8  12 o 37.251  1.1272 13.651  0.8293  12.350  1.0742  15.569  1.3047  35.100  1.5302 39.401  1.6556 -4.301022      2.254453  
1 1 1 12  -8  13 o 35.978  1.0685 12.938  0.7665  13.569  1.1382  12.415  1.0369  36.775  1.5475 35.182  1.4736 1.592953       2.136945  
1 1 1 12  -7  0  o 124.172 3.6747 154.426 9.0865  146.548 12.186  164.292 13.637  120.649 5.0501 127.694 5.3396 -7.044861      7.349476  
1 1 1 12  -7  1  o 53.469  2.2958 28.632  2.4551  28.632  2.4551  ?       ?       53.469  2.2958 ?       ?      ?              ?         
1 1 1 12  -7  2  o 38.116  1.1979 14.541  0.9116  14.538  1.3283  14.544  1.2533  38.110  1.7428 38.121  1.6439 -0.1047516E-01 2.395734  
1 1 1 12  -7  3  o 88.423  2.6169 78.558  4.6279  78.472  6.5472  78.644  6.5423  88.374  3.7043 88.472  3.6974 -0.9739685E-01 5.233761  
1 1 1 12  -7  4  o 116.489 3.4594 135.913 8.0149  128.097 10.677  146.003 12.131  112.712 4.7365 120.266 5.0435 -7.553558      6.918898  
1 1 1 12  -7  5  o 39.434  1.7288 15.553  1.3598  16.047  2.0097  15.135  1.8467  40.008  2.5117 38.860  2.3762 1.147888       3.457525  
1 1 1 12  -7  6  o 60.266  1.7928 36.402  2.1600  35.582  3.0009  37.283  3.1114  59.564  2.5191 60.968  2.5517 -1.404110      3.585640  
1 1 1 12  -7  7  o 104.752 3.1154 110.468 6.5105  115.629 9.6280  106.120 8.8372  106.976 4.5001 102.527 4.3097 4.449432       6.230880  
1 1 1 12  -7  8  f 56.884  1.6962 32.329  1.9232  34.018  2.8638  30.941  2.5956  58.227  2.4592 55.541  2.3367 2.686485       3.392301  
1 1 1 12  -7  9  o 31.697  1.1839 10.152  0.7379  10.605  0.9721  9.5362  1.1335  32.544  1.4936 30.850  1.8372 1.694675       2.367713  
1 1 1 12  -7  10 o 29.524  1.2001 7.0578  0.5212  11.432  1.4385  6.3967  0.5592  33.765  2.1302 25.282  1.1059 8.482782       2.400140  
1 1 1 12  -7  11 o 84.613  2.5137 72.323  4.2527  73.386  6.1003  71.317  5.9317  85.212  3.5795 84.014  3.5302 1.197769       5.027406  
1 1 1 12  -7  12 o 17.650  0.7942 0.0000  0.0000  ?       ?       3.1172  0.2803  ?       ?      17.650  0.7942 ?              ?         
1 1 1 12  -7  13 o 68.011  2.5048 46.320  3.1416  48.940  5.7387  45.199  3.7541  69.150  4.1494 66.872  2.8069 2.278206       5.009633  
1 1 1 12  -6  0  o 87.384  2.5830 76.499  4.5092  74.312  6.2011  78.953  6.5688  86.064  3.6026 88.703  3.7027 -2.638664      5.166095  
1 1 1 12  -6  1  o 71.724  2.6317 50.547  3.4605  48.994  4.1077  54.345  6.4228  69.915  2.9376 73.532  4.3673 -3.617012      5.263378  
1 1 1 12  -6  2  o 133.677 3.9619 180.022 10.577  174.550 14.497  186.249 15.467  131.529 5.5109 135.825 5.6935 -4.295715      7.923762  
1 1 1 12  -6  3  o 71.715  2.1244 51.345  3.0367  48.830  4.0953  54.417  4.5262  69.778  2.9345 73.652  3.0727 -3.874184      4.248865  
1 1 1 12  -6  4  o 81.232  2.9446 66.715  4.5390  65.406  7.7161  67.408  5.6129  80.537  4.7904 81.927  3.4256 -1.389442      5.889167  
1 1 1 12  -6  5  o 50.672  2.1565 24.989  2.1370  22.300  2.7003  29.496  3.4958  47.146  2.8638 54.199  3.2250 -7.052883      4.312974  
1 1 1 12  -6  6  o 19.405  1.2966 3.7683  0.5032  3.7683  0.5032  ?       ?       19.405  1.2966 ?       ?      ?              ?         
1 1 1 12  -6  7  o 34.250  1.0623 11.436  0.7105  13.141  1.1647  10.426  0.8966  36.227  1.6076 32.273  1.3891 3.953785       2.124620  
1 1 1 12  -6  8  o 27.938  0.9136 7.8247  0.5081  7.6781  0.7516  7.9482  0.6897  27.695  1.3569 28.181  1.2236 -0.4856167     1.827146  
1 1 1 12  -6  9  o 78.304  3.2980 62.110  5.1646  61.679  7.2651  62.550  7.3434  78.031  4.6553 78.576  4.6728 -0.5454330     6.595931  
1 1 1 12  -6  10 o 56.646  1.6816 32.109  1.9003  33.386  2.8079  31.030  2.5812  57.677  2.4342 55.614  2.3207 2.062820       3.363119  
1 1 1 12  -6  11 o 65.453  1.9365 43.034  2.5313  44.469  3.7010  41.773  3.4699  66.469  2.7840 64.437  2.6925 2.032722       3.872962  
1 1 1 12  -6  12 o 24.140  0.7381 5.7384  0.3527  5.1952  0.4605  6.5097  0.5487  22.781  1.0106 25.499  1.0760 -2.718071      1.476181  
1 1 1 12  -5  0  o 43.084  1.3531 18.430  1.1579  17.399  1.5335  19.798  1.7660  41.695  1.8389 44.474  1.9854 -2.778637      2.706212  
1 1 1 12  -5  1  f 18.781  1.5520 0.0000  0.0000  ?       ?       3.5295  0.5830  ?       ?      18.781  1.5520 ?              ?         
1 1 1 12  -5  2  o 183.623 5.4948 342.872 20.174  336.981 28.122  349.117 28.956  182.017 7.7251 185.229 7.8162 -3.211761      10.98960  
1 1 1 12  -5  3  o 102.160 3.0217 104.984 6.1734  104.091 8.6672  105.904 8.7952  101.721 4.2603 102.600 4.2862 -0.8784714     6.043316  
1 1 1 12  -5  4  o 23.898  1.2407 5.4393  0.5699  6.7286  0.9843  4.7891  0.6990  25.923  1.8985 21.874  1.5978 4.048740       2.481380  
1 1 1 12  -5  5  o 77.539  2.2904 60.371  3.5518  60.342  5.0228  60.401  5.0232  77.519  3.2397 77.558  3.2384 -0.3816986E-01 4.580726  
1 1 1 12  -5  6  o 44.428  1.3311 19.721  1.1798  20.440  1.7425  19.112  1.6033  45.172  1.9287 43.684  1.8351 1.487759       2.662243  
1 1 1 12  -5  7  o 50.871  1.5129 25.774  1.5323  24.306  2.0518  27.625  2.3041  49.247  2.0832 52.495  2.1946 -3.248276      3.025843  
1 1 1 12  -5  8  o 73.792  2.6420 55.774  3.8010  59.605  4.9620  50.335  5.9129  76.981  3.2229 70.603  4.1874 6.378242       5.284069  
1 1 1 12  -5  9  o 91.224  3.3603 82.679  5.6145  88.504  10.416  80.293  6.6659  93.212  5.5871 89.236  3.7350 3.976273       6.720532  
1 1 1 12  -5  10 o 97.360  2.8932 95.560  5.6241  99.295  8.2492  92.316  7.6879  99.116  4.1614 95.603  4.0207 3.513184       5.786476  
1 1 1 12  -5  11 o 97.747  2.9187 96.793  5.6983  99.862  8.3182  94.079  7.8219  99.182  4.1934 96.311  4.0608 2.870239       5.837342  
1 1 1 12  -5  12 o 56.257  2.3988 31.843  2.6990  31.843  2.6990  ?       ?       56.257  2.3988 ?       ?      ?              ?         
1 1 1 12  -4  0  o 111.123 3.2897 124.022 7.3054  121.413 10.095  126.890 10.585  109.905 4.5927 112.341 4.7112 -2.436424      6.579329  
1 1 1 12  -4  1  o 133.372 3.9500 179.211 10.531  176.023 14.624  182.645 15.179  132.151 5.5332 134.593 5.6387 -2.442490      7.900081  
1 1 1 12  -4  2  o 108.768 3.2258 118.915 7.0123  121.541 10.150  116.518 9.6992  109.908 4.6174 107.628 4.5059 2.279449       6.451639  
1 1 1 12  -4  3  o 140.874 4.1872 200.528 11.786  206.046 17.131  195.569 16.240  142.689 6.0028 139.058 5.8393 3.630814       8.374422  
1 1 1 12  -4  4  o 26.743  1.2613 7.1475  0.6718  7.2925  1.0012  7.0287  0.9060  26.988  1.8550 26.498  1.7096 0.4901505      2.522637  
1 1 1 12  -4  5  o 51.160  1.5411 26.220  1.5763  26.069  2.1977  26.379  2.2621  51.011  2.1542 51.310  2.2044 -0.2996330     3.082142  
1 1 1 12  -4  6  o 21.872  1.1778 4.7871  0.5152  4.7871  0.5152  ?       ?       21.872  1.1778 ?       ?      ?              ?         
1 1 1 12  -4  7  o 139.311 4.1597 197.547 11.589  198.635 16.479  196.482 16.302  139.684 5.8987 138.938 5.8667 0.7460632      8.319398  
1 1 1 12  -4  8  o 46.421  1.9633 20.649  1.7539  25.301  3.0166  18.274  2.1557  50.171  3.0063 42.670  2.5260 7.500782       3.926636  
1 1 1 12  -4  9  o 43.950  1.3042 19.318  1.1443  19.948  1.6784  18.770  1.5643  44.617  1.8809 43.283  1.8071 1.334591       2.608336  
1 1 1 12  -4  10 o 77.598  2.2989 60.592  3.5656  61.733  5.1520  59.542  4.9397  78.292  3.2902 76.903  3.2116 1.389351       4.597841  
1 1 1 12  -4  11 o 44.731  1.3329 20.073  1.1924  20.089  1.6856  20.057  1.6871  44.749  1.8834 44.713  1.8866 0.3524780E-01  2.665791  
1 1 1 12  -4  12 o 58.089  2.1354 33.035  2.2440  36.563  4.2856  31.703  2.6340  60.044  3.5687 56.134  2.3461 3.910412       4.270875  
1 1 1 12  -3  0  o 150.646 4.4655 229.177 13.454  228.354 18.954  230.012 19.100  150.377 6.3023 150.915 6.3279 -0.5387726     8.930917  
1 1 1 12  -3  1  o 132.773 3.9354 177.606 10.445  181.478 15.080  174.036 14.480  134.152 5.6204 131.394 5.5101 2.758392       7.870891  
1 1 1 12  -3  2  o 156.599 4.6572 248.284 14.580  252.937 21.006  243.959 20.252  157.995 6.6477 155.203 6.5244 2.791977       9.314497  
1 1 1 12  -3  3  o 95.623  2.8377 91.937  5.4267  91.168  7.6295  92.724  7.7204  95.219  4.0063 96.026  4.0199 -0.8072586     5.675396  
1 1 1 12  -3  4  o 133.395 5.6698 182.208 15.126  182.818 21.469  181.607 21.315  133.610 8.0340 133.179 8.0025 0.4306641      11.33954  
1 1 1 12  -3  5  o 103.801 3.0779 108.561 6.3882  110.170 9.1572  107.035 8.9163  104.545 4.3795 103.057 4.3259 1.488251       6.155800  
1 1 1 12  -3  6  o 78.153  2.3181 61.394  3.6234  61.266  5.1089  61.523  5.1396  78.073  3.2719 78.234  3.2848 -0.1614914     4.636281  
1 1 1 12  -3  7  o 63.215  1.8782 40.084  2.3736  40.965  3.4201  39.266  3.2967  63.883  2.6769 62.548  2.6354 1.335293       3.756429  
1 1 1 12  -3  8  o 75.057  2.7449 56.705  3.8618  56.466  4.7000  57.201  6.7754  74.928  3.1363 75.185  4.5058 -0.2570496     5.489846  
1 1 1 12  -3  9  o 38.306  1.4324 14.829  1.0546  14.264  1.7354  15.160  1.3279  37.710  2.3010 38.903  1.7067 -1.192902      2.864841  
1 1 1 12  -3  10 o 96.913  2.8790 94.866  5.5713  98.226  8.1610  91.933  7.6245  98.496  4.1428 95.329  3.9990 3.167351       5.758036  
1 1 1 12  -3  11 o 41.932  1.2646 17.084  1.0321  20.012  1.7122  15.413  1.2936  44.657  1.9171 39.208  1.6496 5.448025       2.529124  
1 1 1 12  -3  12 o 41.076  1.2196 16.790  0.9947  18.082  1.5194  15.820  1.3159  42.442  1.7899 39.709  1.6570 2.732643       2.439156  
1 1 1 12  -2  0  o 70.459  2.5608 50.356  3.4544  51.784  4.3360  47.875  5.7153  71.877  3.0162 69.040  4.1391 2.837540       5.121505  
1 1 1 12  -2  1  o 87.918  2.6088 77.563  4.5862  78.897  6.5723  76.297  6.4028  88.653  3.7068 87.183  3.6720 1.470047       5.217660  
1 1 1 12  -2  2  f 93.672  2.7742 88.132  5.1954  89.893  7.4724  86.484  7.2285  94.574  3.9505 92.770  3.8959 1.803894       5.548411  
1 1 1 12  -2  3  o 100.757 2.9811 102.075 6.0032  104.516 8.6882  99.845  8.3043  101.901 4.2630 99.613  4.1683 2.288712       5.962241  
1 1 1 12  -2  4  o 7.7137  1.3318 0.6355  0.2201  0.2908  0.3366  0.8931  0.2909  5.9813  2.1733 9.4461  1.5399 -3.464819      2.663598  
1 1 1 12  -2  5  o 38.092  1.1811 14.348  0.8931  16.011  1.3694  13.117  1.1781  39.988  1.7123 36.196  1.6274 3.791580       2.362298  
1 1 1 12  -2  6  o 33.962  1.0577 11.512  0.7173  12.235  1.0501  10.880  0.9822  34.958  1.5019 32.966  1.4897 1.992470       2.115396  
1 1 1 12  -2  7  o 51.220  1.5300 26.036  1.5557  28.430  2.3829  24.258  2.0537  53.247  2.2376 49.194  2.0873 4.052635       3.060061  
1 1 1 12  -2  8  o 56.586  1.6816 31.907  1.8933  34.248  2.8583  30.077  2.5273  58.417  2.4465 54.755  2.3078 3.661598       3.363244  
1 1 1 12  -2  9  o 23.442  1.2997 5.5520  0.6042  6.0759  0.8310  4.9641  0.8802  24.629  1.6870 22.255  1.9776 2.373989       2.599411  
1 1 1 12  -2  10 o 95.092  2.8371 91.590  5.3948  92.872  7.7204  90.367  7.5415  95.736  4.0321 94.448  3.9924 1.287773       5.674298  
1 1 1 12  -2  11 o 76.014  2.2606 58.357  3.4353  59.447  4.9438  57.340  4.7770  76.694  3.2231 75.335  3.1705 1.358536       4.521113  
1 1 1 12  -2  12 o 22.544  0.6983 4.9202  0.3046  5.7466  0.5135  4.4715  0.3784  23.953  1.0719 21.134  0.8953 2.819012       1.396648  
1 1 1 12  -1  0  o 133.175 5.5795 178.882 14.861  178.882 14.861  ?       ?       133.175 5.5795 ?       ?      ?              ?         
1 1 1 12  -1  1  o 50.373  1.5138 25.400  1.5246  25.793  2.1887  25.030  2.1250  50.750  2.1563 49.995  2.1252 0.7551880      3.027563  
1 1 1 12  -1  2  o 142.855 4.2563 206.050 12.135  215.499 17.886  197.992 16.518  145.847 6.1317 139.863 5.9049 5.984375       8.512677  
1 1 1 12  -1  3  o 33.755  1.0553 11.308  0.7087  12.321  1.0718  10.522  0.9446  35.086  1.5274 32.424  1.4567 2.661572       2.110657  
1 1 1 12  -1  4  o 57.415  2.0808 33.130  2.2647  32.933  3.8734  33.233  2.7916  57.252  3.3828 57.578  2.4242 -0.3260651     4.161700  
1 1 1 12  -1  5  o 65.170  2.7269 42.737  3.5519  41.872  4.9182  43.679  5.1352  64.486  3.8133 65.853  3.8990 -1.366661      5.453761  
1 1 1 12  -1  6  o 25.179  1.1527 6.3445  0.5805  6.3445  0.5805  ?       ?       25.179  1.1527 ?       ?      ?              ?         
1 1 1 12  -1  7  o 88.295  2.6164 78.237  4.6044  82.515  6.8618  74.732  6.2101  90.464  3.7926 86.126  3.6052 4.337662       5.232736  
1 1 1 12  -1  8  o 83.156  2.4627 69.375  4.0836  72.947  6.0633  66.411  5.5245  85.093  3.5627 81.218  3.4010 3.874886       4.925429  
1 1 1 12  -1  9  o 85.747  2.5515 74.070  4.3710  76.285  6.3622  72.089  6.0155  86.950  3.6586 84.545  3.5576 2.404381       5.103086  
1 1 1 12  -1  10 o 106.480 4.5950 117.573 9.7734  121.421 14.256  114.160 13.425  108.062 6.5962 104.899 6.3990 3.162537       9.190020  
1 1 1 12  -1  11 o 33.784  1.0356 11.331  0.6955  12.444  1.0568  10.480  0.9238  35.231  1.4998 32.336  1.4284 2.894638       2.071160  
1 1 1 12  -1  12 o 60.521  1.8080 36.841  2.1809  39.021  3.2522  35.060  2.9399  62.125  2.6174 58.917  2.4949 3.208179       3.616013  
1 1 1 12  -1  13 o 34.399  1.0558 11.426  0.7044  10.138  0.8764  13.778  1.1841  31.777  1.3789 37.020  1.5993 -5.242779      2.111645  
1 1 1 12  0   0  o 46.165  1.6781 21.555  1.4882  22.123  1.8749  20.589  2.4470  47.006  1.9943 45.324  2.6994 1.681759       3.356221  
1 1 1 12  0   1  o 173.940 5.2011 306.911 18.033  323.551 26.852  293.240 24.339  178.137 7.5370 169.743 7.1693 8.393845       10.40223  
1 1 1 12  0   2  o 62.192  1.8431 38.775  2.2925  38.792  3.2383  38.758  3.2459  62.205  2.6029 62.178  2.6101 0.2740097E-01  3.686194  
1 1 1 12  0   3  o 102.932 3.0498 106.439 6.2644  111.080 9.2381  102.489 8.5234  104.988 4.3996 100.876 4.2247 4.111504       6.099569  
1 1 1 12  0   4  o 61.511  1.8333 37.951  2.2553  38.109  3.2031  37.796  3.1760  61.638  2.5983 61.385  2.5869 0.2532997      3.666559  
1 1 1 12  0   5  o 114.107 4.1506 133.829 9.0789  127.553 14.966  137.484 11.420  111.670 6.7009 116.544 4.8996 -4.873558      8.301137  
1 1 1 12  0   6  o 54.589  2.2816 29.820  2.4812  31.602  3.7128  28.383  3.3352  56.046  3.3123 53.131  3.1387 2.914871       4.563184  
1 1 1 12  0   7  o 69.371  2.0544 47.983  2.8328  51.737  4.3029  45.111  3.7635  71.735  2.9992 67.007  2.8083 4.728241       4.108713  
1 1 1 12  0   8  o 36.764  1.1111 13.536  0.8169  13.574  1.1511  13.497  1.1596  36.817  1.5632 36.711  1.5794 0.1062927      2.222204  
1 1 1 12  0   9  o 68.215  2.0241 46.755  2.7574  48.368  4.0336  45.340  3.7781  69.310  2.9098 67.120  2.8144 2.190086       4.048212  
1 1 1 12  0   10 o 74.693  2.2214 56.169  3.3103  58.828  4.8936  53.926  4.4947  76.302  3.2067 73.085  3.0750 3.217751       4.442811  
1 1 1 12  0   11 o 42.673  1.8349 18.354  1.5645  18.056  2.1581  18.685  2.2711  42.314  2.5502 43.032  2.6389 -0.7182732     3.669751  
1 1 1 12  0   12 f 12.491  0.6789 1.5415  0.1641  1.0610  0.2187  2.1617  0.2484  10.290  1.0625 14.693  0.8453 -4.403274      1.357723  
1 1 1 12  0   13 o 22.270  1.0358 0.0000  0.0000  ?       ?       4.9726  0.4613  ?       ?      22.270  1.0358 ?              ?         
1 1 1 12  0   14 o 21.731  0.7234 4.7360  0.3143  4.6207  0.4397  4.8565  0.4495  21.461  1.0245 22.002  1.0215 -0.5409660     1.446729  
1 1 1 12  1   0  o 130.714 3.8871 172.266 10.143  179.235 14.900  166.245 13.848  133.148 5.5951 128.281 5.3975 4.867050       7.774259  
1 1 1 12  1   1  f 38.209  1.1642 14.604  0.8893  14.971  1.2800  14.262  1.2364  38.672  1.6549 37.746  1.6378 0.9258881      2.328319  
1 1 1 12  1   2  o 49.673  1.4884 24.545  1.4714  26.426  2.2185  23.067  1.9660  51.359  2.1598 47.988  2.0484 3.370586       2.976744  
1 1 1 12  1   3  o 81.454  2.4113 66.538  3.9212  69.181  5.7578  64.252  5.3550  82.952  3.4706 79.957  3.3487 2.994476       4.822697  
1 1 1 12  1   4  o 39.828  1.2055 15.832  0.9581  16.665  1.4136  15.125  1.3031  40.792  1.7327 38.863  1.6766 1.929264       2.411048  
1 1 1 12  1   5  o 30.606  0.9532 9.3570  0.5820  9.1219  0.7907  9.6348  0.8596  30.188  1.3097 31.024  1.3854 -0.8354931     1.906473  
1 1 1 12  1   6  o 64.656  2.3463 41.988  2.8541  42.340  4.9722  41.815  3.4855  64.787  3.8373 64.525  2.7009 0.2617645      4.692546  
1 1 1 12  1   7  o 81.385  3.4217 67.120  5.5686  66.382  7.7903  67.891  7.9630  80.934  4.8128 81.836  4.8652 -0.9026642     6.843447  
1 1 1 12  1   8  o 86.667  2.5814 75.777  4.4723  77.416  6.4476  74.257  6.2089  87.563  3.6817 85.771  3.6194 1.791161       5.162867  
1 1 1 12  1   9  o 37.639  1.1372 14.146  0.8539  14.969  1.2640  13.454  1.1580  38.642  1.6355 36.637  1.5804 2.004578       2.274321  
1 1 1 12  1   10 o 34.763  1.0530 12.112  0.7320  12.298  1.0448  11.933  1.0259  35.024  1.4915 34.501  1.4868 0.5233116      2.106040  
1 1 1 12  1   11 o 43.596  1.3042 19.100  1.1367  19.506  1.6362  18.722  1.5804  44.041  1.8576 43.151  1.8312 0.8903542      2.608417  
1 1 1 12  1   12 o 32.630  1.4527 10.743  0.9478  10.940  1.3368  10.545  1.3441  32.934  2.0296 32.327  2.0789 0.6073227      2.905363  
1 1 1 12  1   13 o 8.9080  0.9001 0.0000  0.0000  ?       ?       0.7953  0.1604  ?       ?      8.9080  0.9001 ?              ?         
1 1 1 12  1   14 o 40.549  1.2262 16.587  0.9929  17.209  1.4529  16.042  1.3601  41.254  1.7609 39.844  1.7068 1.410461       2.452324  
1 1 1 12  1   15 o 42.181  1.2759 18.043  1.0754  18.584  1.5627  17.556  1.4821  42.773  1.8268 41.590  1.7818 1.183083       2.551865  
1 1 1 12  2   0  o 70.903  2.0975 50.288  2.9676  52.596  4.3800  48.330  4.0348  72.398  3.0250 69.409  2.9066 2.988701       4.195058  
1 1 1 12  2   1  o 63.938  1.8942 40.651  2.4062  43.951  3.6658  38.153  3.1895  66.192  2.7690 61.684  2.5854 4.508034       3.788356  
1 1 1 12  2   2  o 40.204  1.2148 16.186  0.9768  16.295  1.3800  16.076  1.3828  40.341  1.7104 40.068  1.7256 0.2723236      2.429656  
1 1 1 12  2   3  o 32.852  1.0102 10.796  0.6635  11.061  0.9547  10.549  0.9227  33.241  1.4360 32.463  1.4212 0.7780228      2.020436  
1 1 1 12  2   4  f 78.145  2.3136 61.024  3.5980  65.243  5.4238  57.708  4.8082  80.529  3.3676 75.762  3.1732 4.766991       4.627139  
1 1 1 12  2   5  o 40.538  1.2306 16.346  0.9920  17.515  1.5027  15.442  1.3207  41.812  1.7970 39.264  1.6819 2.547874       2.461277  
1 1 1 12  2   6  o 81.794  2.4259 67.151  3.9581  70.182  5.8578  64.604  5.3693  83.475  3.5088 80.114  3.3510 3.360512       4.851871  
1 1 1 12  2   7  o 67.618  2.0038 45.951  2.7093  46.483  3.8784  45.444  3.7862  67.998  2.8519 67.238  2.8155 0.7600708      4.007542  
1 1 1 12  2   8  o 56.137  2.0402 31.733  2.1629  31.779  3.7330  31.709  2.6538  56.101  3.3271 56.173  2.3622 -0.7262421E-01 4.080328  
1 1 1 12  2   9  o 57.543  2.4196 33.498  2.7829  34.280  4.0234  32.780  3.8532  58.180  3.4578 56.907  3.3855 1.272858       4.839206  
1 1 1 12  2   10 o 71.095  2.1222 50.889  3.0035  54.240  4.5177  48.234  4.0208  73.154  3.0878 69.036  2.9121 4.118309       4.244386  
1 1 1 12  2   11 o 21.675  0.7484 4.7020  0.3242  4.5289  0.4488  4.8908  0.4688  21.259  1.0557 22.092  1.0610 -0.8329525     1.496727  
1 1 1 12  2   12 o 22.100  0.7611 4.8757  0.3353  5.1773  0.4990  4.6272  0.4529  22.719  1.0981 21.480  1.0542 1.238310       1.522207  
1 1 1 12  2   13 f 34.052  1.0497 11.658  0.7136  11.977  1.0460  11.381  0.9760  34.482  1.5168 33.623  1.4514 0.8592377      2.099332  
1 1 1 12  2   14 o 32.760  1.4500 10.857  0.9468  11.723  1.4119  10.149  1.2763  33.932  2.0805 31.589  2.0202 2.342833       2.899935  
1 1 1 12  2   15 o 16.835  0.6890 2.7997  0.2288  3.1294  0.3613  2.5789  0.2956  17.644  1.0238 16.025  0.9223 1.618927       1.377996  
1 1 1 12  2   16 o 17.652  0.6429 2.8467  0.2121  3.9755  0.3955  2.3912  0.2513  19.874  0.9951 15.430  0.8142 4.444020       1.285794  
1 1 1 12  2   17 o 20.542  0.6687 4.2167  0.2729  4.5326  0.4155  3.9769  0.3620  21.208  0.9796 19.876  0.9106 1.332052       1.337458  
1 1 1 12  3   0  o 55.708  1.6619 30.783  1.8378  33.713  2.8154  28.607  2.4260  57.990  2.4275 53.427  2.2704 4.563210       3.323744  
1 1 1 12  3   1  o 100.577 2.9844 101.351 5.9727  108.238 9.0094  95.952  7.9778  103.580 4.3490 97.574  4.0881 6.005806       5.968797  
1 1 1 12  3   2  o 94.617  2.8026 89.916  5.2888  94.390  7.8384  86.177  7.1658  96.753  4.0507 92.480  3.8742 4.272697       5.605177  
1 1 1 12  3   3  f 47.722  1.4203 22.639  1.3474  24.453  2.0457  21.250  1.7908  49.393  2.0708 46.051  1.9444 3.341965       2.840578  
1 1 1 12  3   4  o 31.140  0.9556 9.5910  0.5901  10.590  0.9092  8.8634  0.7758  32.524  1.3977 29.757  1.3036 2.767492       1.911243  
1 1 1 12  3   5  o 33.552  1.0274 11.253  0.6883  11.576  1.0074  10.970  0.9426  34.002  1.4814 33.101  1.4239 0.9009056      2.054733  
1 1 1 12  3   6  f 42.512  1.2708 18.106  1.0803  18.326  1.5404  17.894  1.5156  42.765  1.8010 42.258  1.7933 0.5071449      2.541521  
1 1 1 12  3   7  o 106.769 3.1874 115.882 6.8033  118.094 9.8019  113.826 9.4503  107.735 4.5491 105.803 4.4660 1.931618       6.374887  
1 1 1 12  3   8  o 48.168  1.4355 23.297  1.3828  23.118  1.9423  23.481  1.9692  47.981  2.0240 48.355  2.0363 -0.3737183     2.871082  
1 1 1 12  3   9  o 30.687  0.9400 9.4375  0.5769  9.5209  0.8202  9.3558  0.8115  30.821  1.3305 30.553  1.3281 0.2681427      1.879931  
1 1 1 12  3   10 o 114.165 4.3920 139.528 9.4547  138.122 16.208  140.253 11.640  112.463 7.2060 115.866 5.0232 -3.402466      8.784052  
1 1 1 12  3   11 f 33.426  1.4303 11.277  0.9557  11.335  1.3756  11.222  1.3288  33.505  2.0528 33.347  1.9923 0.1580048      2.860650  
1 1 1 12  3   12 o 6.3304  1.0722 0.3916  0.1288  0.5249  0.2239  0.3257  0.1574  7.0785  1.6165 5.5822  1.4089 1.496316       2.144345  
1 1 1 12  3   14 o 11.362  0.6966 1.1154  0.1460  1.8474  0.2806  0.8436  0.1710  13.557  1.0350 9.1659  0.9327 4.391311       1.393221  
1 1 1 12  3   15 o 10.094  1.1752 1.0279  0.2373  1.0279  0.2373  ?       ?       10.094  1.1752 ?       ?      ?              ?         
1 1 1 12  3   16 o 11.752  1.0276 1.3492  0.2313  1.2303  0.2835  1.5861  0.4002  11.026  1.2856 12.479  1.6034 -1.452264      2.055149  
1 1 1 12  3   17 o 23.528  0.7739 5.4438  0.3563  6.3038  0.5807  4.9245  0.4512  24.963  1.1631 22.093  1.0212 2.870302       1.547791  
1 1 1 12  3   18 o 17.712  0.6328 3.1606  0.2230  3.2043  0.3334  3.1251  0.3001  17.815  0.9358 17.608  0.8521 0.2071705      1.265616  
1 1 1 12  4   0  o 12.879  1.5058 1.6222  0.3707  1.2134  0.4774  2.2429  0.5882  10.796  2.2814 14.962  1.9657 -4.166255      3.011503  
1 1 1 12  4   1  o 73.417  2.7052 52.389  3.5723  58.734  6.9093  50.074  4.1734  76.231  4.5318 70.603  2.9556 5.628242       5.410443  
1 1 1 12  4   2  o 45.247  1.3482 20.253  1.2084  22.355  1.8717  18.752  1.5824  47.230  1.9815 43.263  1.8287 3.966492       2.696424  
1 1 1 12  4   3  o 99.456  2.9539 99.513  5.8564  105.012 8.7196  94.995  7.9046  101.924 4.2775 96.989  4.0750 4.934731       5.907837  
1 1 1 12  4   4  o 78.643  2.3321 62.109  3.6618  64.404  5.3697  60.113  5.0066  79.989  3.3565 77.296  3.2386 2.693054       4.664190  
1 1 1 12  4   5  o 9.9273  0.5934 0.9918  0.1170  0.9252  0.1725  1.0486  0.1592  9.6165  0.8968 10.238  0.7774 -0.6216173     1.186870  
1 1 1 12  4   6  o 123.506 3.7121 155.982 9.1662  158.325 13.168  153.781 12.767  124.382 5.2934 122.630 5.2056 1.751778       7.424173  
1 1 1 12  4   7  f 30.067  0.9243 9.0133  0.5540  9.5676  0.8248  8.5575  0.7479  30.904  1.3345 29.229  1.2794 1.674692       1.848680  
1 1 1 12  4   8  o 53.605  1.5931 28.787  1.7021  30.403  2.5366  27.463  2.2957  54.960  2.3077 52.251  2.1968 2.709167       3.186136  
1 1 1 12  4   9  o 91.975  2.7730 86.748  5.0977  88.617  7.3688  85.033  7.0596  92.897  3.9661 91.052  3.8767 1.844658       5.546074  
1 1 1 12  4   10 o 51.281  1.5314 26.516  1.5685  27.418  2.2927  25.722  2.1504  52.091  2.2007 50.472  2.1304 1.619541       3.062887  
1 1 1 12  4   11 o 11.263  0.7167 1.3322  0.1536  0.9168  0.2266  1.6851  0.2089  9.5560  1.1858 12.969  0.8054 -3.413293      1.433454  
1 1 1 12  4   12 o 36.098  1.0992 13.106  0.7917  13.647  1.1681  12.646  1.0767  36.778  1.5881 35.417  1.5201 1.360950       2.198308  
1 1 1 12  4   13 o 23.953  1.0349 5.9458  0.4602  5.3692  0.7976  6.2336  0.5635  23.012  1.7330 24.894  1.1317 -1.881304      2.069764  
1 1 1 12  4   14 o 3.9063  1.1925 0.0035  0.1597  -1.0625 0.4904  0.1299  0.1689  3.7061  1.8275 4.1065  1.5324 -0.4003885     2.384933  
1 1 1 12  4   15 o 16.317  1.0061 2.6804  0.3283  2.6804  0.3283  ?       ?       16.317  1.0061 ?       ?      ?              ?         
1 1 1 12  4   16 o 21.311  0.7392 4.5784  0.3136  4.6060  0.4668  4.5558  0.4234  21.361  1.0928 21.261  0.9958 0.9988022E-01  1.478448  
1 1 1 12  4   17 o 10.163  0.7113 0.9930  0.1397  1.2423  0.2378  0.8616  0.1727  11.083  1.0728 9.2425  0.9344 1.840673       1.422658  
1 1 1 12  4   18 o 7.2226  1.1792 0.6017  0.2083  1.0287  0.2672  -0.0589 0.3324  10.023  1.3329 4.4220  1.9455 5.601213       2.358319  
1 1 1 12  4   19 f 2.9877  0.9646 -0.0747 0.1022  -0.0488 0.2271  -0.0812 0.1144  3.6400  1.6044 2.3354  1.0712 1.304626       1.929193  
1 1 1 12  4   20 o 6.7143  1.7094 0.0000  0.0000  ?       ?       0.5005  0.2302  ?       ?      6.7143  1.7094 ?              ?         
1 1 1 12  5   0  o 35.318  1.5074 12.489  1.0648  12.489  1.0648  ?       ?       35.318  1.5074 ?       ?      ?              ?         
1 1 1 12  5   1  o 122.894 3.6650 153.137 8.9980  157.810 13.105  148.969 12.376  124.638 5.2572 121.149 5.1079 3.488602       7.330002  
1 1 1 12  5   2  o 60.257  2.5396 36.398  3.0485  38.685  4.5632  34.555  4.0969  61.946  3.6832 58.569  3.4975 3.377316       5.079202  
1 1 1 12  5   3  o 100.216 4.2541 101.192 8.4382  111.740 13.118  93.748  11.021  104.521 6.2754 95.911  5.7453 8.610268       8.508199  
1 1 1 12  5   4  o 52.019  1.5497 27.029  1.6073  28.588  2.3904  25.743  2.1714  53.379  2.2391 50.660  2.1431 2.719120       3.099476  
1 1 1 12  5   5  o 89.614  2.6627 81.108  4.7644  84.131  6.9852  78.478  6.5152  91.154  3.8315 88.075  3.6986 3.078743       5.325479  
1 1 1 12  5   6  o 18.057  0.6501 3.2478  0.2342  3.5168  0.3457  3.0195  0.3185  18.745  0.9221 17.369  0.9167 1.375721       1.300284  
1 1 1 12  5   7  o 44.451  1.3237 19.825  1.1759  20.302  1.7026  19.390  1.6261  44.960  1.8934 43.943  1.8502 1.017036       2.647330  
1 1 1 12  5   8  o 46.495  1.3868 21.725  1.2881  22.399  1.8771  21.126  1.7708  47.171  1.9896 45.819  1.9324 1.351601       2.773556  
1 1 1 12  5   9  o 33.191  1.0223 11.064  0.6786  11.079  0.9675  11.050  0.9519  33.212  1.4566 33.171  1.4349 0.4046249E-01  2.044656  
1 1 1 12  5   10 o 40.148  1.2085 16.246  0.9703  16.343  1.3834  16.151  1.3612  40.265  1.7178 40.031  1.7002 0.2347984      2.416921  
1 1 1 12  5   11 o 41.235  1.2429 17.101  1.0212  18.067  1.5249  16.314  1.3751  42.276  1.8035 40.195  1.7106 2.081257       2.485702  
1 1 1 12  5   12 o 15.559  0.6736 2.4414  0.2071  2.3553  0.3154  2.5067  0.2745  15.312  1.0299 15.807  0.8684 -0.4947252     1.347141  
1 1 1 12  5   13 o 28.636  0.9160 8.2638  0.5233  8.3495  0.7697  8.1902  0.7135  28.766  1.3378 28.506  1.2515 0.2598705      1.831975  
1 1 1 12  5   14 o 20.330  0.7378 4.1674  0.2991  4.1014  0.4387  4.2247  0.4087  20.174  1.0873 20.487  0.9976 -0.3134594     1.475606  
1 1 1 12  5   15 o 9.1754  1.0135 0.0000  0.0000  ?       ?       0.8488  0.1860  ?       ?      9.1754  1.0135 ?              ?         
1 1 1 12  5   16 o 14.392  2.0453 2.1541  0.5887  2.1541  0.5887  ?       ?       14.392  2.0453 ?       ?      ?              ?         
1 1 1 12  5   17 o 16.881  0.7794 2.8953  0.2624  2.9477  0.3598  2.8359  0.3835  17.054  1.0550 16.707  1.1476 0.3471832      1.558868  
1 1 1 12  5   18 o 11.477  0.8919 0.0000  0.0000  ?       ?       1.3341  0.2047  ?       ?      11.477  0.8919 ?              ?         
1 1 1 12  5   19 o 3.0002  0.9752 -0.1198 0.1176  -0.0436 0.2257  -0.1482 0.1377  3.6327  1.6005 2.3677  1.1146 1.264958       1.950374  
1 1 1 12  5   20 o 15.050  0.9711 2.2185  0.2732  1.9444  0.3248  2.8810  0.5049  13.672  1.1879 16.429  1.5365 -2.757812      1.942184  
1 1 1 12  5   21 o 10.207  1.3199 0.0000  0.0000  ?       ?       1.0974  0.2695  ?       ?      10.207  1.3199 ?              ?         
1 1 1 12  6   0  o 45.008  1.3435 20.196  1.2048  21.472  1.8020  19.164  1.6201  46.285  1.9466 43.732  1.8523 2.553104       2.687035  
1 1 1 12  6   1  o 81.701  2.4166 67.021  3.9404  69.949  5.8059  64.521  5.3652  83.340  3.4832 80.063  3.3506 3.277435       4.833200  
1 1 1 12  6   2  o 19.921  0.6836 3.8386  0.2670  4.6629  0.4333  3.3340  0.3390  21.587  1.0035 18.254  0.9285 3.332674       1.367206  
1 1 1 12  6   3  o 93.670  2.7852 88.320  5.1980  93.426  7.7695  84.182  6.9937  96.080  4.0432 91.259  3.8318 4.821457       5.570493  
1 1 1 12  6   4  o 91.695  2.7360 85.196  5.0169  86.072  7.1640  84.352  7.0277  92.152  3.8871 91.238  3.8513 0.9144135      5.471942  
1 1 1 12  6   5  o 57.624  2.4418 33.368  2.7982  35.894  4.2380  31.416  3.7257  59.520  3.5602 55.727  3.3428 3.793152       4.883584  
1 1 1 12  6   6  o 37.517  1.6153 14.167  1.2119  14.143  1.7031  14.191  1.7249  37.486  2.2717 37.548  2.2970 -0.6138992E-01 3.230563  
1 1 1 12  6   7  o 65.212  2.7922 43.612  3.6394  44.656  5.2627  42.655  5.0384  65.942  3.9904 64.483  3.9068 1.459099       5.584455  
1 1 1 12  6   8  o 60.018  1.7923 36.341  2.1439  38.342  3.1958  34.703  2.8910  61.494  2.5985 58.542  2.4692 2.952473       3.584557  
1 1 1 12  6   9  o 49.083  1.4698 24.360  1.4423  24.783  2.0759  23.965  2.0053  49.490  2.0973 48.677  2.0599 0.8133621      2.939665  
1 1 1 12  6   10 o 23.050  0.7551 5.3326  0.3479  5.3350  0.5008  5.3303  0.4837  23.053  1.0861 23.046  1.0494 0.7329941E-02  1.510264  
1 1 1 12  6   11 o 23.475  0.7712 5.5217  0.3615  5.1645  0.4966  5.9245  0.5274  22.669  1.0954 24.281  1.0860 -1.611719      1.542461  
1 1 1 12  6   12 o 35.785  1.5355 0.0000  0.0000  ?       ?       12.953  1.0990  ?       ?      35.785  1.5355 ?              ?         
1 1 1 12  6   13 o 13.671  1.0104 1.8813  0.2763  1.8813  0.2763  ?       ?       13.671  1.0104 ?       ?      ?              ?         
1 1 1 12  6   14 o 14.214  0.8791 2.0438  0.2320  2.0431  0.2803  2.0452  0.4134  14.242  0.9843 14.187  1.4569 0.5410099E-01  1.758229  
1 1 1 12  6   15 o 16.348  0.6831 2.6983  0.2209  2.6695  0.3375  2.7199  0.2921  16.262  1.0377 16.435  0.8886 -0.1732883     1.366170  
1 1 1 12  6   16 o 12.507  0.6997 1.4691  0.1633  1.8984  0.3031  1.2935  0.1939  13.686  1.1073 11.328  0.8557 2.358480       1.399425  
1 1 1 12  6   17 o 17.956  0.7093 3.2984  0.2526  3.0086  0.3711  3.5484  0.3447  17.195  1.0792 18.718  0.9208 -1.523138      1.418689  
1 1 1 12  6   18 o 14.348  0.8600 0.0000  0.0000  ?       ?       2.0843  0.2468  ?       ?      14.348  0.8600 ?              ?         
1 1 1 12  6   19 o 5.9617  1.3692 0.4289  0.1913  -0.2332 0.5213  0.5319  0.2056  4.9566  2.2791 6.9668  1.5181 -2.010201      2.738423  
1 1 1 12  6   20 o 3.0060  1.3162 0.0000  0.0000  ?       ?       -0.0220 0.1507  ?       ?      3.0060  1.3162 ?              ?         
1 1 1 12  6   21 o 4.4601  1.7675 0.1502  0.2340  0.1502  0.2340  ?       ?       4.4601  1.7675 ?       ?      ?              ?         
1 1 1 12  7   0  o 53.244  1.5956 27.956  1.6787  31.492  2.6332  25.535  2.1788  56.025  2.3501 50.462  2.1589 5.563263       3.191163  
1 1 1 12  7   1  o 72.315  2.1431 52.254  3.0826  56.092  4.6623  49.273  4.1089  74.643  3.1231 69.986  2.9355 4.656219       4.286122  
1 1 1 12  7   2  o 68.135  2.0202 46.582  2.7456  48.826  4.0644  44.699  3.7238  69.629  2.9186 66.641  2.7939 2.987869       4.040351  
1 1 1 12  7   3  o 54.223  1.6117 29.515  1.7464  30.351  2.5328  28.757  2.4113  54.952  2.3045 53.495  2.2538 1.456760       3.223399  
1 1 1 12  7   4  o 99.865  2.9896 101.604 5.9675  103.827 8.6224  99.560  8.2674  100.892 4.2731 98.838  4.1823 2.054108       5.979218  
1 1 1 12  7   5  o 38.641  1.1627 14.943  0.8967  15.628  1.3209  14.357  1.2212  39.458  1.6738 37.824  1.6143 1.633587       2.325382  
1 1 1 12  7   6  f 116.345 3.5689 141.164 8.2938  145.765 12.103  137.090 11.388  118.051 5.1260 114.638 4.9670 3.412704       7.137767  
1 1 1 12  7   8  o 41.553  1.2477 17.376  1.0351  18.019  1.5183  16.817  1.4149  42.264  1.7962 40.842  1.7322 1.422070       2.495328  
1 1 1 12  7   9  o 28.467  0.8906 8.0862  0.5041  8.6771  0.7643  7.6313  0.6707  29.376  1.3009 27.558  1.2168 1.817644       1.781284  
1 1 1 12  7   10 o 20.337  1.0040 4.0528  0.4018  4.8601  0.6423  3.5337  0.5151  21.949  1.4631 18.726  1.3753 3.223679       2.007994  
1 1 1 12  7   11 o 11.603  1.0251 1.3744  0.2347  1.6103  0.3291  1.1303  0.3347  12.638  1.3019 10.568  1.5838 2.070536       2.050207  
1 1 1 12  7   12 o 41.940  1.8437 18.343  1.5457  18.750  2.2300  17.967  2.1444  42.371  2.6315 41.509  2.5831 0.8615112      3.687402  
1 1 1 12  7   13 o 6.6632  1.0860 0.4588  0.1406  0.5457  0.2193  0.3982  0.1832  7.1866  1.5691 6.1398  1.5020 1.046851       2.172068  
1 1 1 12  7   14 o 6.4644  1.0655 0.4110  0.1376  0.6658  0.2195  0.2459  0.1767  7.9764  1.4274 4.9523  1.5824 3.024087       2.131081  
1 1 1 12  7   15 o 14.732  0.6955 2.1938  0.2021  1.7393  0.2789  2.6959  0.2932  13.113  1.0636 16.352  0.8964 -3.239240      1.390926  
1 1 1 12  7   16 o 19.809  0.7601 3.9831  0.2962  4.0124  0.4631  3.9628  0.3853  19.842  1.1670 19.775  0.9742 0.6662750E-01  1.520146  
1 1 1 12  7   17 o 22.268  0.7783 5.0463  0.3460  4.6567  0.4792  5.4709  0.5002  21.363  1.1215 23.172  1.0793 -1.809494      1.556530  
1 1 1 12  7   20 f 7.6531  0.9797 0.5569  0.1400  0.9892  0.2466  0.3512  0.1701  9.6872  1.2730 5.6190  1.4896 4.068234       1.959385  
1 1 1 12  7   21 o 11.868  1.3120 1.4503  0.2291  1.8588  0.5651  1.3699  0.2506  12.285  2.3849 11.451  1.0941 0.8340034      2.623903  
1 1 1 12  8   0  o 125.441 3.7743 160.708 9.4494  167.176 13.911  155.168 12.876  127.718 5.4461 123.163 5.2271 4.554550       7.548673  
1 1 1 12  8   1  o 66.958  2.8201 45.499  3.7761  45.091  5.2925  45.922  5.3893  66.657  3.9700 67.259  4.0064 -0.6023407     5.640176  
1 1 1 12  8   2  o 62.857  2.6478 40.064  3.3269  40.856  4.7980  39.331  4.6172  63.445  3.7812 62.268  3.7076 1.177517       5.295587  
1 1 1 12  8   3  o 27.566  1.1751 7.5914  0.6460  7.2054  0.8746  8.0549  0.9585  26.800  1.6316 28.333  1.6914 -1.532549      2.350139  
1 1 1 12  8   4  o 70.945  2.6045 51.471  3.4967  51.666  4.3074  51.094  5.9880  71.381  3.0172 70.509  4.2463 0.8719788      5.209040  
1 1 1 12  8   5  o 75.647  2.2725 58.224  3.4338  59.941  5.0078  56.699  4.7175  76.675  3.2656 74.618  3.1611 2.057396       4.544987  
1 1 1 12  8   6  o 23.000  0.7456 5.2734  0.3415  5.6168  0.5123  4.9987  0.4581  23.668  1.0822 22.331  1.0258 1.337364       1.491116  
1 1 1 12  8   7  o 35.332  1.0748 12.536  0.7579  12.985  1.1155  12.151  1.0330  35.914  1.5530 34.751  1.4863 1.162643       2.149589  
1 1 1 12  8   8  o 37.534  1.6106 14.210  1.2090  14.210  1.2090  ?       ?       37.534  1.6106 ?       ?      ?              ?         
1 1 1 12  8   9  o 20.612  0.7307 4.2331  0.2997  3.7057  0.4055  4.8686  0.4451  19.206  1.0556 22.018  1.0107 -2.812288      1.461424  
1 1 1 12  8   10 o 19.403  0.6939 3.7826  0.2687  3.7813  0.3929  3.7836  0.3683  19.398  1.0127 19.409  0.9488 -0.1175499E-01 1.387732  
1 1 1 12  8   11 o 59.231  1.8215 36.567  2.1577  36.595  3.0596  36.540  3.0434  59.247  2.5821 59.214  2.5698 0.3324127E-01  3.642971  
1 1 1 12  8   12 o 18.146  0.9307 0.0000  0.0000  ?       ?       3.3127  0.3378  ?       ?      18.146  0.9307 ?              ?         
1 1 1 12  8   13 o 6.8011  1.0908 0.4909  0.1426  0.4768  0.2268  0.5001  0.1835  6.6996  1.6916 6.9026  1.3777 -0.2029734     2.181676  
1 1 1 12  8   14 o 5.0246  1.1494 0.2269  0.1384  0.3838  0.2077  0.1016  0.1856  6.0194  1.6685 4.0299  1.5813 1.989527       2.298762  
1 1 1 12  8   15 o 9.9351  1.6314 0.0000  0.0000  ?       ?       1.0222  0.3242  ?       ?      9.9351  1.6314 ?              ?         
1 1 1 12  8   16 o 8.9141  1.2021 0.6899  0.2056  0.3001  0.2466  1.5789  0.3723  5.4880  1.8720 12.340  1.5086 -6.852059      2.404205  
1 1 1 12  8   17 o 9.6733  1.2542 1.1046  0.2321  1.7394  0.3238  0.4329  0.3330  12.969  1.2482 6.3778  2.1757 6.591072       2.508301  
1 1 1 12  8   18 o 8.3770  1.1592 0.0000  0.0000  ?       ?       0.7296  0.1942  ?       ?      8.3770  1.1592 ?              ?         
1 1 1 12  8   20 o 8.5550  1.1487 0.0000  0.0000  ?       ?       0.7665  0.1965  ?       ?      8.5550  1.1487 ?              ?         
1 1 1 12  8   21 o 8.1416  2.8992 0.9189  0.5963  0.9189  0.5963  ?       ?       8.1416  2.8992 ?       ?      ?              ?         
1 1 1 12  9   0  o 46.520  1.3869 21.633  1.2860  22.872  1.9156  20.616  1.7352  47.723  2.0070 45.317  1.9145 2.406384       2.773715  
1 1 1 12  9   1  o 62.085  1.8434 38.695  2.2818  40.796  3.3933  36.961  3.0829  63.606  2.6674 60.565  2.5451 3.041023       3.686842  
1 1 1 12  9   2  o 62.995  1.8759 39.867  2.3535  42.376  3.5289  37.857  3.1586  64.753  2.7249 61.237  2.5790 3.516068       3.751814  
1 1 1 12  9   3  o 26.262  0.8285 6.8677  0.4333  7.4006  0.6504  6.4423  0.5810  27.170  1.1968 25.353  1.1459 1.817537       1.656916  
1 1 1 12  9   4  o 21.181  0.7022 4.4950  0.2974  4.5202  0.4232  4.4705  0.4181  21.240  0.9963 21.123  0.9896 0.1168671      1.404313  
1 1 1 12  9   5  o 34.443  1.0477 11.928  0.7218  11.954  1.0224  11.903  1.0190  34.480  1.4827 34.406  1.4808 0.7365417E-01  2.095493  
1 1 1 12  9   6  o 11.105  1.3848 1.2400  0.3075  1.2400  0.3075  ?       ?       11.105  1.3848 ?       ?      ?              ?         
1 1 1 12  9   7  o 38.758  1.6670 15.317  1.2920  15.329  1.8451  15.305  1.8096  38.766  2.3798 38.750  2.3350 0.1643372E-01  3.334039  
1 1 1 12  9   8  o 11.553  1.2353 1.6016  0.2389  0.8318  0.3963  2.0412  0.2995  8.8534  2.2361 14.253  1.0506 -5.399216      2.470650  
1 1 1 12  9   9  o 28.472  1.2813 8.1821  0.7225  8.6165  1.1134  7.8662  0.9496  29.095  1.9133 27.850  1.7049 1.245115       2.562698  
1 1 1 12  9   10 o 44.707  1.6960 20.571  1.4196  20.282  1.7242  21.178  2.5010  44.501  1.9373 44.913  2.7843 -0.4115868     3.391974  
1 1 1 12  9   11 o 11.260  1.2195 0.0000  0.0000  ?       ?       1.2812  0.2746  ?       ?      11.260  1.2195 ?              ?         
1 1 1 12  9   12 o 9.7340  1.2595 0.9595  0.2452  0.9595  0.2452  ?       ?       9.7340  1.2595 ?       ?      ?              ?         
1 1 1 12  9   13 o 24.726  1.1892 6.1987  0.5881  6.1987  0.5881  ?       ?       24.726  1.1892 ?       ?      ?              ?         
1 1 1 12  9   14 o 11.725  0.9553 0.0000  0.0000  ?       ?       1.3910  0.2240  ?       ?      11.725  0.9553 ?              ?         
1 1 1 12  9   15 o 13.094  0.7065 1.6766  0.1810  2.0759  0.2959  1.4380  0.2288  14.285  1.0358 11.903  0.9610 2.381786       1.412968  
1 1 1 12  9   16 o 6.0245  1.1644 0.3737  0.1457  0.5394  0.2289  0.2608  0.1889  7.0221  1.6547 5.0269  1.6386 1.995266       2.328763  
1 1 1 12  9   17 o 7.7788  1.0801 0.6465  0.1590  0.7527  0.2565  0.5801  0.2027  8.2616  1.6096 7.2960  1.4407 0.9655499      2.160186  
1 1 1 12  9   18 o 3.8585  1.5916 0.0000  0.0000  ?       ?       0.0695  0.1987  ?       ?      3.8585  1.5916 ?              ?         
1 1 1 12  9   19 o 7.5875  0.9960 0.4191  0.1694  1.4685  0.3075  -0.0377 0.2029  11.778  1.3056 3.3970  1.5044 8.380933       1.991926  
1 1 1 12  9   20 o 5.5109  1.4065 0.2911  0.2051  0.1324  0.2725  0.4984  0.3114  4.5424  1.8673 6.4794  2.1038 -1.936990      2.813021  
1 1 1 12  9   21 o 4.5502  2.1929 -0.5545 0.5929  -0.5545 0.5929  ?       ?       4.5502  2.1929 ?       ?      ?              ?         
1 1 1 12  10  0  o 24.724  0.7850 6.0034  0.3829  5.4411  0.4942  6.8471  0.6054  23.307  1.0603 26.141  1.1579 -2.834127      1.570067  
1 1 1 12  10  1  o 41.781  1.2490 17.476  1.0403  18.452  1.5486  16.672  1.4044  42.835  1.8077 40.727  1.7241 2.107933       2.498046  
1 1 1 12  10  2  o 12.864  0.6003 1.6487  0.1539  1.7574  0.2295  1.5598  0.2075  13.247  0.8662 12.481  0.8313 0.7664270      1.200558  
1 1 1 12  10  3  o 45.239  1.3525 20.632  1.2234  20.336  1.7054  20.946  1.7559  44.908  1.8988 45.570  1.9266 -0.6622009     2.704994  
1 1 1 12  10  4  o 35.143  1.0636 12.341  0.7438  13.263  1.1219  11.619  0.9935  36.299  1.5454 33.986  1.4616 2.312557       2.127106  
1 1 1 12  10  5  f 14.467  0.6136 2.0975  0.1767  2.1032  0.2630  2.0928  0.2387  14.484  0.9078 14.451  0.8258 0.3265476E-01  1.227191  
1 1 1 12  10  6  o 18.054  0.6492 3.2427  0.2319  3.4474  0.3595  3.0970  0.3034  18.534  0.9699 17.573  0.8632 0.9608307      1.298357  
1 1 1 12  10  7  o 35.619  1.0849 12.774  0.7703  13.426  1.1471  12.240  1.0395  36.432  1.5743 34.805  1.4934 1.627048       2.169895  
1 1 1 12  10  8  o 19.115  0.7099 3.5843  0.2636  4.0353  0.4374  3.3273  0.3302  20.027  1.0921 18.202  0.9071 1.824430       1.419707  
1 1 1 12  10  9  o 15.168  0.8504 0.0000  0.0000  ?       ?       2.3116  0.2580  ?       ?      15.168  0.8504 ?              ?         
1 1 1 12  10  10 o 13.600  0.6804 1.8104  0.1805  2.0940  0.2970  1.6442  0.2274  14.415  1.0302 12.786  0.8892 1.629020       1.360838  
1 1 1 12  10  11 o 10.168  1.0055 0.0000  0.0000  ?       ?       1.0422  0.2045  ?       ?      10.168  1.0055 ?              ?         
1 1 1 12  10  12 o 22.116  1.0377 0.0000  0.0000  ?       ?       4.9431  0.4590  ?       ?      22.116  1.0377 ?              ?         
1 1 1 12  10  14 o 32.459  1.3435 11.373  0.8186  10.416  1.3852  11.886  1.0147  31.051  2.2306 33.868  1.4980 -2.817797      2.686959  
1 1 1 12  10  15 o 11.272  1.5399 1.0609  0.2092  1.9419  0.7149  0.9783  0.2188  12.771  2.8692 9.7741  1.1195 2.996507       3.079868  
1 1 1 12  10  16 o 9.1774  1.2270 1.2698  0.3091  -0.9149 0.5967  2.0710  0.3614  4.2772  2.0916 14.078  1.2835 -9.800318      2.453959  
1 1 1 12  10  17 o 3.6040  1.6507 0.0000  0.0000  ?       ?       -0.1490 0.2705  ?       ?      3.6040  1.6507 ?              ?         
1 1 1 12  10  18 o 5.9676  1.3297 0.3726  0.1801  0.2362  0.2332  0.5743  0.2836  4.9191  1.8069 7.0161  1.9512 -2.097055      2.659326  
1 1 1 12  10  19 o 7.8650  1.7646 0.7133  0.2707  0.7133  0.2707  ?       ?       7.8650  1.7646 ?       ?      ?              ?         
1 1 1 12  10  21 o 6.7188  1.8398 0.4239  0.2868  1.1077  0.6658  0.2681  0.3178  8.2628  3.0510 5.1748  2.0569 3.087994       3.679559  
1 1 1 12  11  0  o 25.809  0.8104 6.4825  0.4098  7.6584  0.6662  5.7667  0.5197  27.633  1.2054 23.986  1.0834 3.647623       1.620709  
1 1 1 12  11  1  o 12.693  0.8918 1.6142  0.2264  1.6142  0.2264  ?       ?       12.693  0.8918 ?       ?      ?              ?         
1 1 1 12  11  2  o 32.816  0.9961 10.800  0.6525  11.243  0.9592  10.418  0.8903  33.437  1.4343 32.194  1.3826 1.242409       1.992197  
1 1 1 12  11  3  o 29.625  0.9077 8.8180  0.5377  8.7196  0.7530  8.9205  0.7681  29.457  1.2781 29.793  1.2891 -0.3362122     1.815328  
1 1 1 12  11  4  o 46.646  1.4041 22.062  1.3099  21.996  1.8479  22.129  1.8572  46.577  1.9837 46.715  1.9878 -0.1384010     2.808272  
1 1 1 12  11  6  o 14.422  0.6540 2.1040  0.1871  1.9297  0.2754  2.2534  0.2549  13.859  0.9935 14.985  0.8506 -1.126678      1.307918  
1 1 1 12  11  7  o 10.544  0.8825 0.0000  0.0000  ?       ?       1.1168  0.1861  ?       ?      10.544  0.8825 ?              ?         
1 1 1 12  11  8  o 29.593  0.9281 8.6802  0.5398  9.7935  0.8644  7.9686  0.6911  31.097  1.3899 28.089  1.2302 3.008163       1.856132  
1 1 1 12  11  9  o 14.045  0.6744 1.9936  0.1888  1.8426  0.2709  2.1361  0.2632  13.521  1.0018 14.569  0.9032 -1.047710      1.348887  
1 1 1 12  11  10 o 10.866  0.9827 0.0000  0.0000  ?       ?       1.1904  0.2136  ?       ?      10.866  0.9827 ?              ?         
1 1 1 12  11  11 o 7.0051  1.0940 0.5260  0.1528  0.3772  0.2248  0.6539  0.2083  5.9919  1.7606 8.0184  1.2991 -2.026516      2.187992  
1 1 1 12  11  12 o 20.125  0.7606 4.0480  0.3012  4.4630  0.4789  3.7762  0.3875  20.945  1.1431 19.304  1.0037 1.641132       1.521255  
1 1 1 12  11  13 o 24.232  0.8312 6.0001  0.4024  5.6123  0.5624  6.4067  0.5759  23.419  1.2008 25.045  1.1497 -1.626234      1.662398  
1 1 1 12  11  15 o 8.6637  0.9892 0.8054  0.1632  0.7735  0.2564  0.8270  0.2117  8.4011  1.5837 8.9262  1.1856 -0.5250530     1.978364  
1 1 1 12  11  16 o 4.4683  1.1615 0.0292  0.1612  0.4113  0.2531  -0.2315 0.2091  6.0795  1.8865 2.8571  1.3555 3.222306       2.323017  
1 1 1 12  11  17 o 4.0035  1.7368 0.0121  0.2575  0.0121  0.2575  ?       ?       4.0035  1.7368 ?       ?      ?              ?         
1 1 1 12  11  18 o 14.889  0.7669 2.2845  0.2240  2.4757  0.3585  2.1620  0.2870  15.342  1.1683 14.436  0.9939 0.9064169      1.533876  
1 1 1 12  11  19 f 2.8788  1.3660 0.0000  0.0000  ?       ?       -0.2117 0.2124  ?       ?      2.8788  1.3660 ?              ?         
1 1 1 12  11  20 f 10.305  1.7100 1.0891  0.2313  1.9799  0.7387  0.9923  0.2436  11.056  3.1735 9.5546  1.2747 1.501856       3.419976  
1 1 1 12  12  0  o 36.128  1.5624 13.008  1.1151  14.643  1.7507  11.892  1.4466  37.985  2.3045 34.271  2.1105 3.713142       3.124870  
1 1 1 12  12  1  o 30.843  1.3531 9.4198  0.8225  10.787  1.3054  8.5197  1.0593  32.644  1.9994 29.041  1.8238 3.603121       2.706262  
1 1 1 12  12  2  o 36.157  1.5646 13.012  1.1134  14.893  1.7765  11.795  1.4288  38.231  2.3234 34.082  2.0961 4.148949       3.129214  
1 1 1 12  12  3  o 39.526  1.7094 15.698  1.3327  17.749  2.1065  14.328  1.7209  41.596  2.5321 37.457  2.2972 4.138988       3.418870  
1 1 1 12  12  4  o 39.775  1.2077 15.828  0.9507  17.472  1.4784  14.668  1.2415  41.489  1.7817 38.061  1.6310 3.427959       2.415439  
1 1 1 12  12  5  o 10.637  0.7042 1.1467  0.1480  1.0682  0.2230  1.2083  0.1977  10.305  1.0822 10.970  0.9012 -0.6649952     1.408333  
1 1 1 12  12  6  o 12.636  0.8707 0.0000  0.0000  ?       ?       1.6044  0.2200  ?       ?      12.636  0.8707 ?              ?         
1 1 1 12  12  7  o 13.030  0.8881 0.0000  0.0000  ?       ?       1.7069  0.2314  ?       ?      13.030  0.8881 ?              ?         
1 1 1 12  12  8  o 3.5923  1.0297 -0.0126 0.1322  -0.2392 0.1988  0.1671  0.1770  2.7907  1.3231 4.3938  1.5781 -1.603033      2.059328  
1 1 1 12  12  9  o 15.664  0.8999 0.0000  0.0000  ?       ?       2.4721  0.2819  ?       ?      15.664  0.8999 ?              ?         
1 1 1 12  12  10 o 9.9049  0.8392 0.9859  0.1639  1.0537  0.2575  0.9398  0.2124  10.178  1.2651 9.6318  1.1028 0.5463705      1.678314  
1 1 1 12  12  11 o 9.5706  1.1522 0.0000  0.0000  ?       ?       0.9328  0.2205  ?       ?      9.5706  1.1522 ?              ?         
1 1 1 12  12  13 o 7.8993  1.4338 0.6676  0.2182  0.6676  0.2182  ?       ?       7.8993  1.4338 ?       ?      ?              ?         
1 1 1 12  12  14 o 5.6107  1.1371 0.3199  0.1490  0.5580  0.2173  0.1089  0.2046  7.1095  1.5705 4.1119  1.6449 2.997611       2.274241  
1 1 1 12  12  15 o 6.4443  0.9989 0.3153  0.1640  0.9827  0.2624  -0.1129 0.2102  9.6714  1.3566 3.2173  1.4667 6.454041       1.997895  
1 1 1 12  12  16 o 5.7254  1.8902 0.3642  0.2514  0.3642  0.2514  ?       ?       5.7254  1.8902 ?       ?      ?              ?         
1 1 1 12  12  18 o 9.3304  1.3273 0.0000  0.0000  ?       ?       0.9430  0.2477  ?       ?      9.3304  1.3273 ?              ?         
1 1 1 12  12  19 o 10.799  1.2171 0.0000  0.0000  ?       ?       1.2583  0.2629  ?       ?      10.799  1.2171 ?              ?         
1 1 1 12  13  0  o 62.122  1.8776 39.534  2.3300  40.835  3.3975  38.379  3.2014  63.063  2.6938 61.182  2.6163 1.880718       3.755174  
1 1 1 12  13  1  o 36.437  1.1032 13.370  0.8020  13.975  1.1849  12.857  1.0895  37.188  1.5930 35.685  1.5266 1.503357       2.206410  
1 1 1 12  13  2  o 17.872  0.6546 3.1183  0.2304  3.7411  0.3672  2.7143  0.2958  19.301  0.9513 16.444  0.8994 2.856869       1.309168  
1 1 1 12  13  3  o 13.979  0.8400 0.0000  0.0000  ?       ?       1.9610  0.2348  ?       ?      13.979  0.8400 ?              ?         
1 1 1 12  13  4  o 8.6034  0.8749 0.7927  0.1368  0.4676  0.1935  1.1175  0.1934  6.6630  1.4900 10.544  0.9173 -3.880709      1.749717  
1 1 1 12  13  5  o 23.390  0.7764 5.5148  0.3631  5.2962  0.5110  5.7376  0.5159  22.920  1.1147 23.861  1.0811 -0.9418163     1.552868  
1 1 1 12  13  6  o 11.548  0.7189 1.3555  0.1601  0.9214  0.2198  1.8452  0.2335  9.5511  1.1508 13.546  0.8618 -3.994658      1.437767  
1 1 1 12  13  7  o 20.971  0.9951 0.0000  0.0000  ?       ?       4.4325  0.4174  ?       ?      20.971  0.9951 ?              ?         
1 1 1 12  13  8  o 14.658  0.9202 0.0000  0.0000  ?       ?       2.1661  0.2698  ?       ?      14.658  0.9202 ?              ?         
1 1 1 12  13  10 o 17.426  0.9605 0.0000  0.0000  ?       ?       3.0782  0.3347  ?       ?      17.426  0.9605 ?              ?         
1 1 1 12  13  11 o 17.692  0.9708 0.0000  0.0000  ?       ?       3.1779  0.3435  ?       ?      17.692  0.9708 ?              ?         
1 1 1 12  13  12 o 13.599  0.7440 1.7979  0.1969  2.3598  0.3276  1.4802  0.2463  15.169  1.0798 12.029  1.0239 3.140169       1.488051  
1 1 1 12  13  13 o 8.6814  1.1502 0.8374  0.1919  0.9241  0.2555  0.7251  0.2907  9.3680  1.3637 7.9948  1.8527 1.373169       2.300471  
1 1 1 12  13  14 o 6.7714  1.3877 0.5037  0.1929  0.4435  0.2409  0.6113  0.3221  6.2809  1.8152 7.2619  2.0995 -0.9809651     2.775340  
1 1 1 12  13  15 o 5.5325  1.3581 0.3296  0.1983  0.4664  0.2449  0.0694  0.3378  6.3776  1.8264 4.6873  2.0104 1.690304       2.716127  
1 1 1 12  13  16 o 5.7971  1.3317 0.1607  0.2110  -0.1931 0.2613  0.8237  0.3577  3.3632  1.5722 8.2310  2.1498 -4.867841      2.663311  
1 1 1 12  13  17 o 8.8696  1.3771 0.9227  0.2324  0.8205  0.2942  1.0924  0.3791  8.3146  1.8194 9.4247  2.0676 -1.110031      2.754122  
1 1 1 12  13  18 o 7.7177  1.4428 0.7814  0.2345  0.9496  0.3083  0.5506  0.3611  8.9192  1.7912 6.5162  2.2624 2.403016       2.885612  
1 1 1 12  14  0  o 32.723  1.2076 10.974  0.7625  11.332  0.9689  10.391  1.2360  33.496  1.4463 31.950  1.9343 1.545504       2.415176  
1 1 1 12  14  1  o 18.974  0.6826 3.5969  0.2582  3.3582  0.3490  3.8860  0.3840  18.283  0.9544 19.665  0.9762 -1.382263      1.365259  
1 1 1 12  14  3  o 16.903  0.6523 2.8722  0.2204  2.7305  0.3089  3.0191  0.3145  16.477  0.9373 17.329  0.9074 -0.8521252     1.304601  
1 1 1 12  14  4  o 23.981  0.7826 5.8013  0.3752  5.8140  0.5392  5.7894  0.5223  24.003  1.1231 23.958  1.0901 0.4459953E-01  1.565156  
1 1 1 12  14  5  o 7.0905  0.9630 0.5737  0.1348  0.1892  0.1964  0.9156  0.1852  4.6482  1.6631 9.5329  0.9715 -4.884646      1.926025  
1 1 1 12  14  6  o 26.052  0.8621 6.8811  0.4481  6.8653  0.6563  6.8948  0.6133  26.011  1.2616 26.092  1.1753 -0.8086586E-01 1.724274  
1 1 1 12  14  7  o 10.193  0.8503 0.9387  0.1548  1.7466  0.2717  0.5506  0.1883  13.144  1.0335 7.2410  1.3506 5.903197       1.700615  
1 1 1 12  14  9  o 12.117  0.9971 0.0000  0.0000  ?       ?       1.4912  0.2416  ?       ?      12.117  0.9971 ?              ?         
1 1 1 12  14  10 o 24.247  1.1487 0.0000  0.0000  ?       ?       6.0081  0.5570  ?       ?      24.247  1.1487 ?              ?         
1 1 1 12  14  11 o 6.0136  1.8840 0.3963  0.2516  0.3963  0.2516  ?       ?       6.0136  1.8840 ?       ?      ?              ?         
1 1 1 12  14  12 o 7.2894  1.6050 0.0000  0.0000  ?       ?       0.5909  0.2277  ?       ?      7.2894  1.6050 ?              ?         
1 1 1 12  14  13 o 5.0540  1.8657 0.2445  0.2490  0.2445  0.2490  ?       ?       5.0540  1.8657 ?       ?      ?              ?         
1 1 1 12  14  14 o 9.9974  1.3789 1.0637  0.2757  1.0637  0.2757  ?       ?       9.9974  1.3789 ?       ?      ?              ?         
1 1 1 12  14  15 o 12.871  1.0530 0.0000  0.0000  ?       ?       1.7263  0.2711  ?       ?      12.871  1.0530 ?              ?         
1 1 1 12  14  16 o 4.4774  1.2065 0.0587  0.1750  0.4194  0.2647  -0.2215 0.2333  5.9231  1.9396 3.0318  1.4354 2.891243       2.412977  
1 1 1 12  14  17 o 7.0813  1.8939 0.6182  0.2735  0.6182  0.2735  ?       ?       7.0813  1.8939 ?       ?      ?              ?         
1 1 1 12  15  0  o 25.803  0.8193 6.7148  0.4227  6.7681  0.6053  6.6640  0.5905  25.901  1.1686 25.705  1.1486 0.1960144      1.638540  
1 1 1 12  15  1  o 13.533  0.6212 1.8375  0.1674  1.8731  0.2500  1.8086  0.2253  13.648  0.9157 13.417  0.8397 0.2310629      1.242424  
1 1 1 12  15  2  o 8.2417  0.9012 0.7440  0.1342  0.4016  0.1920  1.0715  0.1877  6.1635  1.5561 10.320  0.9096 -4.156418      1.802425  
1 1 1 12  15  3  o 18.664  0.6842 3.5053  0.2552  3.3136  0.3549  3.7106  0.3673  18.134  0.9784 19.193  0.9568 -1.058720      1.368491  
1 1 1 12  15  4  o 12.160  0.7229 1.2581  0.1612  2.2338  0.3112  0.9002  0.1885  14.874  1.0463 9.4464  0.9977 5.427348       1.445704  
1 1 1 12  15  5  o 17.923  0.6913 3.2057  0.2461  2.7507  0.3301  3.7751  0.3693  16.504  1.0001 19.343  0.9546 -2.838707      1.382615  
1 1 1 12  15  7  o 3.4984  1.5264 0.0000  0.0000  ?       ?       -0.0287 0.2011  ?       ?      3.4984  1.5264 ?              ?         
1 1 1 12  15  9  o 5.4655  1.7642 0.0000  0.0000  ?       ?       0.3120  0.2192  ?       ?      5.4655  1.7642 ?              ?         
1 1 1 12  15  10 o 4.1438  1.6789 0.0000  0.0000  ?       ?       0.0978  0.2170  ?       ?      4.1438  1.6789 ?              ?         
1 1 1 12  15  12 o 3.1248  1.4786 -0.2530 0.2473  -0.2530 0.2473  ?       ?       3.1248  1.4786 ?       ?      ?              ?         
1 1 1 12  15  13 o 3.8771  1.1021 -0.0837 0.1708  -0.6064 0.2671  0.2778  0.2221  2.6294  1.3070 5.1249  1.7748 -2.495451      2.204162  
1 1 1 12  15  14 o 11.693  1.7415 1.9123  0.2796  1.3957  0.7716  1.9903  0.2999  9.5862  3.3091 13.800  1.0868 -4.213400      3.482967  
1 1 1 12  15  15 o 5.9226  1.8081 0.0018  0.2255  1.1997  0.7874  -0.1052 0.2354  8.4749  3.2709 3.3702  1.5420 5.104774       3.616146  
1 1 1 12  15  16 o 3.5998  1.2872 -0.4003 0.2322  -1.6095 0.8278  -0.2971 0.2419  4.2918  2.1596 2.9078  1.4012 1.384055       2.574322  
1 1 1 12  16  0  o 13.602  0.6294 1.7690  0.1665  2.2970  0.2777  1.4724  0.2081  15.105  0.9192 12.099  0.8601 3.006444       1.258858  
1 1 1 12  16  1  o 9.2633  0.7539 0.7932  0.1325  1.2839  0.2241  0.5295  0.1643  11.287  0.9929 7.2398  1.1348 4.047117       1.507817  
1 1 1 12  16  3  o 13.513  0.8697 0.0000  0.0000  ?       ?       1.8397  0.2350  ?       ?      13.513  0.8697 ?              ?         
1 1 1 12  16  5  o 7.7608  1.2686 0.0000  0.0000  ?       ?       0.6158  0.1969  ?       ?      7.7608  1.2686 ?              ?         
1 1 1 12  16  7  o 3.3485  1.0464 -0.1518 0.1502  0.0847  0.2180  -0.3659 0.2074  4.1383  1.6803 2.5587  1.2475 1.579582       2.092807  
1 1 1 12  16  8  o 4.5530  2.2301 -1.0867 0.6857  -1.0867 0.6857  ?       ?       4.5530  2.2301 ?       ?      ?              ?         
1 1 1 12  16  9  o 4.8571  1.1640 0.1870  0.1549  0.4299  0.2229  -0.0395 0.2153  6.1951  1.7323 3.5191  1.5552 2.675990       2.327942  
1 1 1 12  16  11 o 3.3741  1.5585 -0.1561 0.2472  -0.1561 0.2472  ?       ?       3.3741  1.5585 ?       ?      ?              ?         
1 1 1 12  16  12 o 5.1202  1.1474 0.1698  0.1676  0.5783  0.2488  -0.1692 0.2267  7.0852  1.7614 3.1552  1.4708 3.929963       2.294755  
1 1 1 12  16  13 o 3.0925  1.4546 0.0000  0.0000  ?       ?       -0.2105 0.2337  ?       ?      3.0925  1.4546 ?              ?         
1 1 1 12  16  14 o 2.6750  1.3167 0.0000  0.0000  ?       ?       -0.4440 0.2443  ?       ?      2.6750  1.3167 ?              ?         
1 1 1 12  16  15 o 9.7820  1.5900 1.0845  0.3111  1.0845  0.3111  ?       ?       9.7820  1.5900 ?       ?      ?              ?         
1 1 1 12  17  0  o 8.9738  1.1859 0.8163  0.2128  0.8163  0.2128  ?       ?       8.9738  1.1859 ?       ?      ?              ?         
1 1 1 12  17  1  o 5.3576  1.4685 0.0000  0.0000  ?       ?       0.3029  0.1620  ?       ?      5.3576  1.4685 ?              ?         
1 1 1 12  17  2  o 12.612  0.7046 1.5106  0.1719  2.0568  0.2910  1.2176  0.2131  14.251  1.0210 10.972  0.9713 3.279641       1.409150  
1 1 1 12  17  3  o 13.759  1.0653 1.9235  0.2932  1.9235  0.2932  ?       ?       13.759  1.0653 ?       ?      ?              ?         
1 1 1 12  17  5  o 4.0113  1.6882 0.0363  0.2306  0.0363  0.2306  ?       ?       4.0113  1.6882 ?       ?      ?              ?         
1 1 1 12  17  6  o 6.0776  1.6976 0.4040  0.2142  0.4040  0.2142  ?       ?       6.0776  1.6976 ?       ?      ?              ?         
1 1 1 12  17  7  o 10.599  1.1105 0.0000  0.0000  ?       ?       1.1595  0.2354  ?       ?      10.599  1.1105 ?              ?         
1 1 1 12  17  8  o 3.0303  1.4658 -0.3992 0.2725  -0.3992 0.2725  ?       ?       3.0303  1.4658 ?       ?      ?              ?         
1 1 1 12  17  12 o 6.9379  1.9902 0.5803  0.2906  0.5803  0.2906  ?       ?       6.9379  1.9902 ?       ?      ?              ?         
1 1 1 12  17  14 o 4.2374  1.7661 0.0000  0.0000  ?       ?       0.1129  0.2485  ?       ?      4.2374  1.7661 ?              ?         
1 1 1 12  18  1  o 7.5429  1.3932 0.0000  0.0000  ?       ?       0.6028  0.2023  ?       ?      7.5429  1.3932 ?              ?         
1 1 1 12  18  2  o 17.805  0.7100 3.1071  0.2468  3.7602  0.4066  2.7260  0.3106  19.218  1.0578 16.392  0.9474 2.826038       1.420048  
1 1 1 12  18  6  o 12.589  1.0356 0.0000  0.0000  ?       ?       1.6347  0.2608  ?       ?      12.589  1.0356 ?              ?         
1 1 1 12  18  7  o 2.3902  1.1937 0.0000  0.0000  ?       ?       -0.6087 0.2362  ?       ?      2.3902  1.1937 ?              ?         
1 1 1 12  18  9  f 5.8252  1.9482 0.3822  0.2670  0.3822  0.2670  ?       ?       5.8252  1.9482 ?       ?      ?              ?         
1 1 1 12  18  10 o 14.047  0.8276 1.9778  0.2263  2.5501  0.3764  1.6538  0.2833  15.537  1.2113 12.557  1.1279 2.980195       1.655136  
1 1 1 12  18  11 o 5.6199  2.0155 0.3642  0.2886  0.3642  0.2886  ?       ?       5.6199  2.0155 ?       ?      ?              ?         
1 1 1 12  18  12 o 4.3615  1.7879 0.0000  0.0000  ?       ?       0.1385  0.2491  ?       ?      4.3615  1.7879 ?              ?         
1 1 1 12  18  13 o 6.2837  1.2965 0.4453  0.1843  0.7430  0.2845  0.2298  0.2420  7.8105  1.8477 4.7569  1.8191 3.053631       2.592900  
1 1 1 12  19  0  o 5.6526  1.5467 0.0000  0.0000  ?       ?       0.3428  0.1799  ?       ?      5.6526  1.5467 ?              ?         
1 1 1 12  19  1  o 8.0004  1.0222 0.6142  0.1549  1.1644  0.2574  0.3020  0.1939  10.653  1.2081 5.3483  1.6494 5.304216       2.044492  
1 1 1 12  19  2  o 7.8396  1.7122 0.6787  0.2610  0.6787  0.2610  ?       ?       7.8396  1.7122 ?       ?      ?              ?         
1 1 1 12  19  3  o 4.0019  1.1842 0.0576  0.1571  0.0537  0.2446  0.0603  0.2049  4.1276  1.7380 3.8762  1.6089 0.2514000      2.368397  
1 1 1 12  19  5  o 11.959  0.8396 1.4793  0.1985  1.5318  0.3069  1.4416  0.2602  12.109  1.2673 11.809  1.1015 0.2996674      1.679113  
1 1 1 12  19  6  o 7.2975  1.7359 0.0000  0.0000  ?       ?       0.6063  0.2500  ?       ?      7.2975  1.7359 ?              ?         
1 1 1 12  19  7  o 7.4576  1.1859 0.6492  0.1888  0.2715  0.2729  0.9959  0.2615  5.2378  1.9495 9.6774  1.3510 -4.439641      2.371875  
1 1 1 12  19  8  o 14.878  1.6390 0.0000  0.0000  ?       ?       2.4389  0.4877  ?       ?      14.878  1.6390 ?              ?         
1 1 1 12  19  9  o 8.9395  1.4228 0.9724  0.2445  1.0298  0.3040  0.8673  0.4113  9.6587  1.5737 8.2203  2.3708 1.438405       2.845583  
1 1 1 12  19  10 o 5.8981  2.2807 0.0000  0.0000  ?       ?       0.3706  0.3832  ?       ?      5.8981  2.2807 ?              ?         
1 1 1 12  19  11 o 5.0288  1.6863 -0.2513 0.3228  0.4729  0.7754  -0.4032 0.3551  6.5665  2.9208 3.4910  1.6860 3.075502       3.372506  
1 1 1 12  20  0  o 3.8106  1.0877 -0.0750 0.1453  0.2623  0.2320  -0.2928 0.1864  5.1296  1.8103 2.4915  1.2065 2.638051       2.175452  
1 1 1 12  20  2  o 2.8318  1.3458 0.0000  0.0000  ?       ?       -0.2332 0.2068  ?       ?      2.8318  1.3458 ?              ?         
1 1 1 12  20  4  o 11.059  1.2877 1.2910  0.2848  1.2910  0.2848  ?       ?       11.059  1.2877 ?       ?      ?              ?         
1 1 1 12  20  6  o 14.790  1.0558 0.0000  0.0000  ?       ?       2.2792  0.3123  ?       ?      14.790  1.0558 ?              ?         
1 1 1 12  20  7  o 4.0769  1.7032 0.0000  0.0000  ?       ?       0.0803  0.2320  ?       ?      4.0769  1.7032 ?              ?         
1 1 1 12  20  8  o 4.8850  2.0278 0.0000  0.0000  ?       ?       0.1735  0.3255  ?       ?      4.8850  2.0278 ?              ?         
1 1 1 12  20  9  o 5.4702  1.8867 0.0000  0.0000  ?       ?       0.3522  0.2508  ?       ?      5.4702  1.8867 ?              ?         
1 1 1 12  21  0  f 16.853  0.7486 2.8249  0.2452  3.3692  0.4094  2.5206  0.3061  18.036  1.1348 15.671  0.9768 2.365947       1.497283  
1 1 1 12  21  1  o 2.2955  1.1550 0.0000  0.0000  ?       ?       -0.6599 0.2340  ?       ?      2.2955  1.1550 ?              ?         
1 1 1 12  21  2  o 7.9007  0.9610 0.4595  0.1806  1.6756  0.3126  -0.1495 0.2212  12.625  1.2381 3.1769  1.4701 9.447691       1.921936  
1 1 1 12  21  3  o 6.4926  1.7489 0.0000  0.0000  ?       ?       0.4837  0.2322  ?       ?      6.4926  1.7489 ?              ?         
1 1 1 12  21  6  o 4.5627  1.8927 0.1417  0.2833  0.1417  0.2833  ?       ?       4.5627  1.8927 ?       ?      ?              ?         
1 1 1 12  21  7  o 4.9288  1.3245 0.2176  0.1876  0.3865  0.2764  0.0733  0.2555  5.7253  1.9802 4.1323  1.7596 1.593077       2.649035  
1 1 1 12  21  8  o 4.5254  1.8776 0.1467  0.2789  0.1467  0.2789  ?       ?       4.5254  1.8776 ?       ?      ?              ?         
1 1 1 12  22  0  o 2.9581  1.0340 -0.6105 0.2204  -0.5395 0.2897  -0.7081 0.3395  2.9006  1.4288 3.0155  1.4950 -0.1149139     2.067935  
1 1 1 12  22  1  o 6.7703  1.4118 0.5005  0.2368  0.9076  0.3388  0.1121  0.3309  8.7744  1.9781 4.7662  2.0148 4.008201       2.823578  
1 1 1 12  22  2  o 17.167  1.0472 3.1970  0.3587  3.4361  0.5085  2.9601  0.5062  17.857  1.4239 16.477  1.5360 1.379761       2.094423  
1 1 1 12  22  3  o 6.4524  1.3020 0.3727  0.2371  0.9851  0.3380  -0.2207 0.3327  9.1298  1.9124 3.7750  1.7674 5.354818       2.604021  
1 1 1 12  22  4  o 5.2090  1.3934 0.2202  0.2296  0.4977  0.3031  -0.1531 0.3515  6.3903  2.0756 4.0277  1.8597 2.362641       2.786848  
1 1 1 12  22  5  o 3.5112  1.1955 -0.5157 0.2539  -0.1195 0.3707  -0.8657 0.3485  4.1832  1.9229 2.8393  1.4209 1.343845       2.390910  
1 1 1 12  22  6  o 7.2844  1.8666 0.6479  0.2732  0.6479  0.2732  ?       ?       7.2844  1.8666 ?       ?      ?              ?         
1 1 1 12  23  0  o 6.6015  2.0216 0.5221  0.2920  0.5221  0.2920  ?       ?       6.6015  2.0216 ?       ?      ?              ?         
1 1 1 12  23  2  o 13.866  0.9296 1.6684  0.2292  3.5282  0.4398  0.9747  0.2686  18.244  1.2053 9.4880  1.4155 8.756324       1.859146  
1 1 1 12  23  3  o 5.0868  1.3359 0.2432  0.1906  0.4594  0.2866  0.0717  0.2553  6.0819  2.0181 4.0917  1.7510 1.990232       2.671890  
1 1 1 12  23  4  o 6.7965  1.2811 0.5631  0.2027  0.2026  0.2910  0.9026  0.2825  4.8044  1.9453 8.7887  1.6674 -3.984232      2.562102  
1 1 1 12  24  0  o 4.8357  2.0053 0.1858  0.3179  0.1858  0.3179  ?       ?       4.8357  2.0053 ?       ?      ?              ?         
1 1 1 12  24  1  o 8.0453  1.7059 0.0000  0.0000  ?       ?       0.7643  0.2661  ?       ?      8.0453  1.7059 ?              ?         
1 1 1 13  -33 1  o 8.9020  1.2015 1.2337  0.2749  -0.2997 0.4838  1.9645  0.3340  4.3321  2.0586 13.472  1.2397 -9.139795      2.403016  
1 1 1 13  -33 2  o 6.9702  1.2817 0.7159  0.2308  -0.1936 0.4991  0.9633  0.2603  4.5919  2.1525 9.3486  1.3920 -4.756688      2.563389  
1 1 1 13  -33 3  o 4.8356  1.4457 0.1741  0.2125  0.0941  0.4683  0.1948  0.2384  5.0989  2.2688 4.5723  1.7925 0.5265942      2.891488  
1 1 1 13  -33 4  o 7.2135  1.0268 0.6587  0.2530  -1.4482 0.4994  1.3858  0.2934  3.1411  1.5900 11.286  1.2997 -8.144650      2.053643  
1 1 1 13  -33 5  o 3.4237  1.6141 -0.2299 0.2910  -0.2299 0.2910  ?       ?       3.4237  1.6141 ?       ?      ?              ?         
1 1 1 13  -33 6  o 21.577  1.1995 5.0059  0.5176  5.0059  0.5176  ?       ?       21.577  1.1995 ?       ?      ?              ?         
1 1 1 13  -33 7  o 10.013  1.0102 1.1210  0.1981  1.0420  0.3045  1.1790  0.2609  9.5902  1.5874 10.437  1.2499 -0.8465242     2.020398  
1 1 1 13  -33 8  o 4.3432  1.6592 0.0000  0.0000  ?       ?       0.1812  0.2012  ?       ?      4.3432  1.6592 ?              ?         
1 1 1 13  -32 0  o 8.0478  1.1895 0.6552  0.1873  1.1727  0.3202  0.3862  0.2309  10.321  1.5514 5.7749  1.8036 4.545702       2.379053  
1 1 1 13  -32 1  o 7.0012  1.1937 0.5734  0.1982  0.1224  0.2903  0.9673  0.2713  4.5648  1.9060 9.4375  1.4375 -4.872648      2.387329  
1 1 1 13  -32 2  o 8.6035  1.2060 0.8891  0.2024  0.4928  0.2918  1.2564  0.2809  6.3891  2.0328 10.818  1.2984 -4.428838      2.412071  
1 1 1 13  -32 3  o 2.7103  1.3135 0.0000  0.0000  ?       ?       -0.3242 0.2222  ?       ?      2.7103  1.3135 ?              ?         
1 1 1 13  -32 4  o 3.9901  1.6771 0.0000  0.0000  ?       ?       0.0759  0.2271  ?       ?      3.9901  1.6771 ?              ?         
1 1 1 13  -32 6  o 8.0346  1.1691 0.7739  0.2001  0.2408  0.2826  1.3104  0.2835  5.0200  1.9549 11.049  1.2828 -6.029231      2.338194  
1 1 1 13  -32 7  o 12.000  1.0887 1.6317  0.2373  1.4466  0.4182  1.7196  0.2881  11.228  1.8625 12.773  1.1278 -1.544949      2.177401  
1 1 1 13  -32 8  o 5.6124  1.7744 0.1196  0.3860  0.3405  0.4116  -1.4942 1.1126  5.8490  2.3359 5.3757  2.6716 0.4732299      3.548732  
1 1 1 13  -32 9  o 5.5472  1.7676 0.1159  0.3805  0.2983  0.4077  -1.1118 1.0577  5.6382  2.2953 5.4561  2.6888 0.1820745      3.535256  
1 1 1 13  -32 10 o 5.6549  2.7691 0.0000  0.0000  ?       ?       -0.6629 1.0553  ?       ?      5.6549  2.7691 ?              ?         
1 1 1 13  -32 12 o 6.7028  1.5838 0.0000  0.0000  ?       ?       0.5243  0.2092  ?       ?      6.7028  1.5838 ?              ?         
1 1 1 13  -32 13 o 10.136  1.0683 1.2283  0.1944  0.8996  0.3092  1.4434  0.2500  8.6129  1.8481 11.659  1.0723 -3.045941      2.136598  
1 1 1 13  -31 0  o 9.9528  1.4856 0.0000  0.0000  ?       ?       1.0746  0.2957  ?       ?      9.9528  1.4856 ?              ?         
1 1 1 13  -31 1  o 15.151  0.8364 2.4178  0.2532  2.4251  0.3665  2.4111  0.3501  15.156  1.2092 15.147  1.1558 0.9102821E-02  1.672701  
1 1 1 13  -31 2  o 15.002  1.0859 2.4717  0.3138  1.7322  0.4352  3.2729  0.4530  12.459  1.7464 17.544  1.2909 -5.085068      2.171730  
1 1 1 13  -31 3  o 14.985  2.1002 2.8856  0.4654  2.8229  0.5113  3.1876  1.1230  16.048  1.5932 13.923  3.8866 2.125328       4.200417  
1 1 1 13  -31 4  o 7.3381  3.3114 0.0000  0.0000  ?       ?       0.4434  1.0303  ?       ?      7.3381  3.3114 ?              ?         
1 1 1 13  -31 5  o 12.203  0.9454 1.5275  0.2240  1.1043  0.2895  2.1583  0.3535  10.124  1.4298 14.283  1.2374 -4.158551      1.890890  
1 1 1 13  -31 6  o 6.5900  1.0819 0.4908  0.1775  -0.0116 0.2631  0.9106  0.2405  3.9295  1.7298 9.2505  1.2999 -5.321055      2.163758  
1 1 1 13  -31 7  o 10.820  1.2031 0.0000  0.0000  ?       ?       1.2354  0.2603  ?       ?      10.820  1.2031 ?              ?         
1 1 1 13  -31 8  o 6.0560  1.7245 0.0000  0.0000  ?       ?       0.4218  0.2190  ?       ?      6.0560  1.7245 ?              ?         
1 1 1 13  -31 9  o 3.8947  1.0516 -0.1004 0.1637  -0.7504 0.2594  0.3299  0.2110  2.3764  1.1970 5.4131  1.7292 -3.036660      2.103130  
1 1 1 13  -31 10 o 4.1377  1.2450 -0.1011 0.1741  0.3259  0.3293  -0.2668 0.2052  5.5789  2.1253 2.6966  1.2972 2.882334       2.489946  
1 1 1 13  -31 11 o 7.2253  1.3046 0.5122  0.1800  1.0028  0.3452  0.3289  0.2110  9.1050  1.9522 5.3456  1.7312 3.759425       2.609248  
1 1 1 13  -31 12 o 11.642  1.2042 1.3418  0.2442  0.4746  0.2986  3.0948  0.4245  6.2715  2.0601 17.013  1.2477 -10.74126      2.408435  
1 1 1 13  -31 13 o 2.6911  1.2775 0.0000  0.0000  ?       ?       -0.1967 0.1859  ?       ?      2.6911  1.2775 ?              ?         
1 1 1 13  -31 14 o 4.8925  1.7495 0.2645  0.2173  0.2645  0.2173  ?       ?       4.8925  1.7495 ?       ?      ?              ?         
1 1 1 13  -31 15 o 3.4308  1.4780 0.0000  0.0000  ?       ?       0.0234  0.1840  ?       ?      3.4308  1.4780 ?              ?         
1 1 1 13  -31 16 o 2.8487  0.9396 -0.1397 0.1329  -0.2333 0.2025  -0.0689 0.1760  2.7218  1.3043 2.9756  1.3527 -0.2538593     1.879117  
1 1 1 13  -30 0  o 15.551  1.2386 2.5428  0.3852  2.5428  0.3852  ?       ?       15.551  1.2386 ?       ?      ?              ?         
1 1 1 13  -30 1  o 16.301  1.1729 2.7798  0.3824  2.7798  0.3824  ?       ?       16.301  1.1729 ?       ?      ?              ?         
1 1 1 13  -30 2  o 5.5049  2.0458 0.3053  0.3004  0.3053  0.3004  ?       ?       5.5049  2.0458 ?       ?      ?              ?         
1 1 1 13  -30 3  o 6.1284  1.8511 0.0000  0.0000  ?       ?       0.4283  0.2459  ?       ?      6.1284  1.8511 ?              ?         
1 1 1 13  -30 4  o 6.5049  1.0989 0.4537  0.1943  -0.1735 0.2974  0.9208  0.2567  3.7056  1.7108 9.3041  1.3795 -5.598521      2.197728  
1 1 1 13  -30 5  o 15.316  1.0726 2.5866  0.3172  2.2122  0.4921  2.8528  0.4149  14.175  1.7357 16.458  1.2606 -2.282591      2.145146  
1 1 1 13  -30 6  o 6.5509  0.9878 0.5174  0.2090  -1.0504 0.4166  1.0448  0.2416  3.1226  1.5613 9.9792  1.2107 -6.856653      1.975677  
1 1 1 13  -30 7  o 9.4143  1.4841 0.9517  0.2794  0.9517  0.2794  ?       ?       9.4143  1.4841 ?       ?      ?              ?         
1 1 1 13  -30 8  o 12.091  1.2367 1.5374  0.2991  1.5374  0.2991  ?       ?       12.091  1.2367 ?       ?      ?              ?         
1 1 1 13  -30 9  o 4.8226  1.6739 0.0000  0.0000  ?       ?       0.2413  0.1977  ?       ?      4.8226  1.6739 ?              ?         
1 1 1 13  -30 10 o 9.4733  0.9696 0.9853  0.1742  0.7575  0.2498  1.2010  0.2430  8.2350  1.5729 10.712  1.1343 -2.476745      1.939240  
1 1 1 13  -30 11 o 9.8551  1.2683 1.0299  0.2500  1.0299  0.2500  ?       ?       9.8551  1.2683 ?       ?      ?              ?         
1 1 1 13  -30 12 o 6.6220  1.5348 0.0000  0.0000  ?       ?       0.4942  0.1995  ?       ?      6.6220  1.5348 ?              ?         
1 1 1 13  -30 13 f 8.1424  0.9842 0.6633  0.1728  0.0327  0.2220  1.6324  0.2752  3.8048  1.6307 12.480  1.1025 -8.675246      1.968414  
1 1 1 13  -30 14 o 9.1243  0.9082 0.8834  0.1640  1.0791  0.2473  0.7298  0.2192  10.039  1.2318 8.2091  1.3350 1.830417       1.816487  
1 1 1 13  -30 15 o 7.6265  0.9615 0.5949  0.1385  1.0403  0.2244  0.3208  0.1760  9.9329  1.1294 5.3202  1.5564 4.612615       1.923013  
1 1 1 13  -30 16 o 3.3415  1.0533 -0.0329 0.1422  -0.0534 0.2130  -0.0163 0.1911  3.3572  1.5108 3.3259  1.4682 0.3121614E-01  2.106651  
1 1 1 13  -30 17 o 5.7499  0.9834 0.3909  0.1318  0.0931  0.1993  0.6222  0.1756  3.8700  1.5949 7.6297  1.1508 -3.759746      1.966723  
1 1 1 13  -29 0  o 8.1912  2.0556 0.7734  0.3365  0.7734  0.3365  ?       ?       8.1912  2.0556 ?       ?      ?              ?         
1 1 1 13  -29 1  o 4.8719  1.8299 0.0000  0.0000  ?       ?       0.2132  0.2416  ?       ?      4.8719  1.8299 ?              ?         
1 1 1 13  -29 2  o 8.1985  1.0896 0.5431  0.1854  1.5843  0.3373  0.0923  0.2220  12.262  1.3756 4.1355  1.6901 8.126167       2.179178  
1 1 1 13  -29 3  o 5.3618  2.0217 0.2690  0.2954  0.2690  0.2954  ?       ?       5.3618  2.0217 ?       ?      ?              ?         
1 1 1 13  -29 4  o 10.077  1.1918 0.0000  0.0000  ?       ?       1.0569  0.2402  ?       ?      10.077  1.1918 ?              ?         
1 1 1 13  -29 5  o 11.846  1.1522 0.0000  0.0000  ?       ?       1.4561  0.2730  ?       ?      11.846  1.1522 ?              ?         
1 1 1 13  -29 6  o 6.2899  1.2609 0.4590  0.1719  0.2913  0.2752  0.5664  0.2201  5.4209  1.9657 7.1590  1.5799 -1.738117      2.521886  
1 1 1 13  -29 8  o 12.464  1.2300 1.6173  0.3066  1.6173  0.3066  ?       ?       12.464  1.2300 ?       ?      ?              ?         
1 1 1 13  -29 9  o 11.945  0.9126 1.4536  0.2099  0.9860  0.2750  2.1059  0.3248  9.6474  1.4251 14.243  1.1402 -4.595816      1.825137  
1 1 1 13  -29 12 o 12.992  1.0759 1.7535  0.2795  1.7535  0.2795  ?       ?       12.992  1.0759 ?       ?      ?              ?         
1 1 1 13  -29 13 o 7.5752  1.2832 0.7329  0.1839  0.4379  0.3677  0.8314  0.2124  6.2556  2.2716 8.8948  1.1941 -2.639217      2.566305  
1 1 1 13  -29 14 o 13.677  1.6068 2.0525  0.4395  2.0525  0.4395  ?       ?       13.677  1.6068 ?       ?      ?              ?         
1 1 1 13  -29 16 o 4.7039  2.3670 0.0000  0.0000  ?       ?       -1.9758 1.0012  ?       ?      4.7039  2.3670 ?              ?         
1 1 1 13  -29 17 o 5.7396  2.7800 0.0000  0.0000  ?       ?       -0.6308 0.9923  ?       ?      5.7396  2.7800 ?              ?         
1 1 1 13  -29 18 o 3.0838  1.4196 -0.1076 0.2029  -0.1076 0.2029  ?       ?       3.0838  1.4196 ?       ?      ?              ?         
1 1 1 13  -29 19 o 7.6413  0.9487 0.6648  0.1377  0.5204  0.2049  0.7835  0.1858  6.6893  1.5592 8.5933  1.0811 -1.904026      1.897331  
1 1 1 13  -28 0  o 30.112  1.4738 9.5508  0.8876  9.5508  0.8876  ?       ?       30.112  1.4738 ?       ?      ?              ?         
1 1 1 13  -28 1  o 10.295  1.5588 1.1199  0.3209  1.1199  0.3209  ?       ?       10.295  1.5588 ?       ?      ?              ?         
1 1 1 13  -28 2  o 8.7358  1.8050 0.8437  0.3046  0.8437  0.3046  ?       ?       8.7358  1.8050 ?       ?      ?              ?         
1 1 1 13  -28 3  o 5.9402  1.1490 0.3782  0.1792  -0.1081 0.2868  0.6901  0.2296  3.8794  1.7490 8.0011  1.4904 -4.121665      2.297927  
1 1 1 13  -28 4  o 7.4097  1.2155 0.6201  0.1744  0.5285  0.2791  0.6787  0.2233  6.8777  1.9434 7.9417  1.4605 -1.064045      2.431084  
1 1 1 13  -28 5  o 6.6367  1.4981 0.0000  0.0000  ?       ?       0.4798  0.1941  ?       ?      6.6367  1.4981 ?              ?         
1 1 1 13  -28 6  o 14.398  1.1509 2.1394  0.3314  2.1394  0.3314  ?       ?       14.398  1.1509 ?       ?      ?              ?         
1 1 1 13  -28 7  o 18.501  0.8173 3.5302  0.3015  3.4437  0.4085  3.6336  0.4467  18.272  1.1179 18.730  1.1925 -0.4575043     1.634516  
1 1 1 13  -28 8  o 10.347  1.9191 1.1997  0.3823  1.1997  0.3823  ?       ?       10.347  1.9191 ?       ?      ?              ?         
1 1 1 13  -28 9  o 13.903  2.0620 2.4275  0.4366  2.4405  0.4809  2.3663  1.0416  15.108  1.5916 12.697  3.8045 2.411705       4.124011  
1 1 1 13  -28 10 o 5.5185  2.6967 0.0000  0.0000  ?       ?       -1.1771 0.9875  ?       ?      5.5185  2.6967 ?              ?         
1 1 1 13  -28 11 o 11.968  1.0586 0.0000  0.0000  ?       ?       1.4764  0.2534  ?       ?      11.968  1.0586 ?              ?         
1 1 1 13  -28 12 o 6.2407  1.8215 0.4363  0.2414  0.4363  0.2414  ?       ?       6.2407  1.8215 ?       ?      ?              ?         
1 1 1 13  -28 13 o 5.9250  1.1720 0.3957  0.1441  0.3692  0.2181  0.4162  0.1920  5.7460  1.7448 6.1041  1.5651 -0.3581495     2.343928  
1 1 1 13  -28 14 o 9.4981  1.0987 0.0000  0.0000  ?       ?       0.9386  0.2087  ?       ?      9.4981  1.0987 ?              ?         
1 1 1 13  -28 16 f 6.3112  1.1039 0.4356  0.1469  0.6877  0.2191  0.2301  0.1979  7.8913  1.4421 4.7311  1.6717 3.160201       2.207765  
1 1 1 13  -28 17 o 5.7625  0.8396 0.3273  0.1331  -0.1945 0.1932  0.7979  0.1835  2.7772  1.3111 8.7479  1.0491 -5.970690      1.679155  
1 1 1 13  -28 18 o 4.3401  1.1631 0.1727  0.1309  0.1964  0.2370  0.1622  0.1570  4.6100  1.7914 4.0703  1.4838 0.5396786      2.326104  
1 1 1 13  -28 19 o 6.0864  0.9805 0.2709  0.1371  0.8649  0.2467  0.0055  0.1649  8.9474  1.3787 3.2254  1.3944 5.721932       1.960905  
1 1 1 13  -28 20 o 2.3328  0.7941 -0.2359 0.1138  -0.4448 0.1853  -0.1094 0.1441  2.1476  1.0704 2.5181  1.1734 -0.3705137     1.588291  
1 1 1 13  -27 1  o 13.568  1.2549 1.8879  0.3406  1.8879  0.3406  ?       ?       13.568  1.2549 ?       ?      ?              ?         
1 1 1 13  -27 3  o 28.490  1.9058 8.5923  1.0859  8.5923  1.0859  ?       ?       28.490  1.9058 ?       ?      ?              ?         
1 1 1 13  -27 4  o 5.1990  1.7027 -0.0995 0.3192  0.0641  0.3356  -1.6531 1.0343  4.8293  2.0347 5.5687  2.7309 -0.7393441     3.405500  
1 1 1 13  -27 5  o 12.019  3.9374 0.0000  0.0000  ?       ?       1.8637  1.0908  ?       ?      12.019  3.9374 ?              ?         
1 1 1 13  -27 6  o 4.6059  1.7307 0.0000  0.0000  ?       ?       0.1732  0.2161  ?       ?      4.6059  1.7307 ?              ?         
1 1 1 13  -27 7  o 7.0043  1.8812 0.5368  0.2692  0.5368  0.2692  ?       ?       7.0043  1.8812 ?       ?      ?              ?         
1 1 1 13  -27 8  o 15.967  1.1130 2.6021  0.3554  2.6021  0.3554  ?       ?       15.967  1.1130 ?       ?      ?              ?         
1 1 1 13  -27 9  o 2.6985  1.2732 0.0000  0.0000  ?       ?       -0.2001 0.1817  ?       ?      2.6985  1.2732 ?              ?         
1 1 1 13  -27 10 o 9.6278  1.0901 0.0000  0.0000  ?       ?       0.9505  0.2099  ?       ?      9.6278  1.0901 ?              ?         
1 1 1 13  -27 11 o 6.3625  1.8043 0.4511  0.2402  0.4511  0.2402  ?       ?       6.3625  1.8043 ?       ?      ?              ?         
1 1 1 13  -27 12 o 10.046  0.9403 1.0494  0.1825  1.0851  0.3011  1.0287  0.2295  10.123  1.4871 9.9681  1.1513 0.1554260      1.880696  
1 1 1 13  -27 13 f 11.855  0.8882 1.4465  0.2025  1.5603  0.3410  1.3844  0.2517  12.143  1.4042 11.566  1.0882 0.5771894      1.776481  
1 1 1 13  -27 14 o 2.4419  0.8680 -0.4682 0.1434  -0.5309 0.2835  -0.4466 0.1662  2.8933  1.4224 1.9905  0.9952 0.9028478      1.735940  
1 1 1 13  -27 15 o 3.0593  1.4233 -0.1610 0.2110  -0.1610 0.2110  ?       ?       3.0593  1.4233 ?       ?      ?              ?         
1 1 1 13  -27 16 o 6.1649  2.8922 0.0000  0.0000  ?       ?       -0.2796 0.9076  ?       ?      6.1649  2.8922 ?              ?         
1 1 1 13  -27 18 o 4.4712  1.0474 0.2033  0.1192  0.0590  0.1806  0.3146  0.1586  3.6341  1.5096 5.3082  1.4523 -1.674143      2.094762  
1 1 1 13  -27 19 o 9.7282  1.0492 0.0000  0.0000  ?       ?       0.9899  0.2041  ?       ?      9.7282  1.0492 ?              ?         
1 1 1 13  -27 20 o 4.3625  1.4899 0.0000  0.0000  ?       ?       0.1996  0.1562  ?       ?      4.3625  1.4899 ?              ?         
1 1 1 13  -27 21 f 11.098  0.9794 0.0000  0.0000  ?       ?       1.2949  0.2174  ?       ?      11.098  0.9794 ?              ?         
1 1 1 13  -27 22 o 4.2654  1.4986 0.0000  0.0000  ?       ?       0.1932  0.1588  ?       ?      4.2654  1.4986 ?              ?         
1 1 1 13  -26 0  o 7.9001  2.0007 0.6522  0.3411  0.7408  0.3622  -0.0425 1.0141  8.2141  2.1713 7.5860  3.3610 0.6280870      4.001344  
1 1 1 13  -26 1  o 26.759  2.5884 0.0000  0.0000  ?       ?       7.7548  1.3852  ?       ?      26.759  2.5884 ?              ?         
1 1 1 13  -26 3  o 21.306  1.2811 0.0000  0.0000  ?       ?       4.6301  0.5459  ?       ?      21.306  1.2811 ?              ?         
1 1 1 13  -26 4  o 8.5930  1.4217 0.0000  0.0000  ?       ?       0.7568  0.2443  ?       ?      8.5930  1.4217 ?              ?         
1 1 1 13  -26 6  o 7.0100  1.6134 0.0000  0.0000  ?       ?       0.5273  0.2216  ?       ?      7.0100  1.6134 ?              ?         
1 1 1 13  -26 7  o 5.8882  1.4933 0.2859  0.1782  0.4068  0.4412  0.2624  0.1948  6.6804  2.4802 5.0960  1.6638 1.584416       2.986572  
1 1 1 13  -26 8  o 9.6957  1.3350 1.2111  0.2207  0.5995  0.4181  1.4474  0.2599  7.4651  2.4376 11.926  1.0895 -4.461202      2.670023  
1 1 1 13  -26 10 o 10.531  1.2258 1.1360  0.2582  1.1360  0.2582  ?       ?       10.531  1.2258 ?       ?      ?              ?         
1 1 1 13  -26 11 o 14.492  1.0632 2.1389  0.3081  2.1389  0.3081  ?       ?       14.492  1.0632 ?       ?      ?              ?         
1 1 1 13  -26 12 o 16.743  1.0214 2.8564  0.3420  2.8564  0.3420  ?       ?       16.743  1.0214 ?       ?      ?              ?         
1 1 1 13  -26 14 o 9.8449  1.0156 0.0000  0.0000  ?       ?       0.9953  0.2000  ?       ?      9.8449  1.0156 ?              ?         
1 1 1 13  -26 15 o 12.517  0.9449 1.6078  0.2365  1.6078  0.2365  ?       ?       12.517  0.9449 ?       ?      ?              ?         
1 1 1 13  -26 16 o 5.7356  1.3449 0.0000  0.0000  ?       ?       0.3580  0.1518  ?       ?      5.7356  1.3449 ?              ?         
1 1 1 13  -26 17 o 5.4849  0.9075 0.2143  0.1182  0.6776  0.2046  -0.0182 0.1449  8.0197  1.2753 2.9501  1.2913 5.069621       1.814917  
1 1 1 13  -26 18 o 10.299  0.7106 1.1020  0.1449  1.0582  0.2182  1.1366  0.1938  10.088  1.0815 10.510  0.9220 -0.4218979     1.421142  
1 1 1 13  -26 19 o 6.7715  0.8767 0.4419  0.1141  0.9005  0.1908  0.1863  0.1424  9.3078  1.0247 4.2352  1.4228 5.072596       1.753391  
1 1 1 13  -26 20 o 11.984  0.9035 1.4828  0.2166  1.4828  0.2166  ?       ?       11.984  0.9035 ?       ?      ?              ?         
1 1 1 13  -26 21 o 6.0266  1.1424 0.4807  0.1480  0.1104  0.3269  0.5762  0.1660  4.6684  1.9892 7.3849  1.1242 -2.716456      2.284842  
1 1 1 13  -26 22 o 4.7811  2.0369 0.1483  0.3427  0.1483  0.3427  ?       ?       4.7811  2.0369 ?       ?      ?              ?         
1 1 1 13  -26 23 f 5.9176  1.8578 0.0369  0.1671  -0.0155 0.1701  1.4716  0.8907  3.1389  1.3854 8.6963  3.4476 -5.557384      3.715581  
1 1 1 13  -25 1  f 7.3005  1.3388 0.5837  0.2041  0.3706  0.3040  0.7586  0.2754  6.1432  2.0786 8.4578  1.6878 -2.314514      2.677543  
1 1 1 13  -25 2  o 24.391  1.2746 6.0395  0.6218  6.0395  0.6218  ?       ?       24.391  1.2746 ?       ?      ?              ?         
1 1 1 13  -25 3  o 16.533  1.1550 2.7976  0.3458  2.8108  0.6430  2.7923  0.4101  16.474  1.9516 16.592  1.2358 -0.1176147     2.309936  
1 1 1 13  -25 4  o 20.951  1.1877 4.5296  0.4893  3.5410  0.6811  5.5838  0.7033  18.523  1.8385 23.380  1.5040 -4.857639      2.375331  
1 1 1 13  -25 5  o 12.441  1.2347 1.5705  0.3072  1.5705  0.3072  ?       ?       12.441  1.2347 ?       ?      ?              ?         
1 1 1 13  -25 6  o 25.868  0.9297 6.8050  0.4785  6.8124  0.6453  6.7959  0.7133  25.905  1.2454 25.830  1.3807 0.7536697E-01  1.859427  
1 1 1 13  -25 7  o 9.9731  0.8655 0.9919  0.1681  1.0853  0.2756  0.9365  0.2121  10.327  1.3346 9.6194  1.1024 0.7073908      1.731032  
1 1 1 13  -25 8  o 13.250  1.1526 1.7803  0.3054  1.7803  0.3054  ?       ?       13.250  1.1526 ?       ?      ?              ?         
1 1 1 13  -25 9  o 17.856  1.1058 0.0000  0.0000  ?       ?       3.2346  0.3949  ?       ?      17.856  1.1058 ?              ?         
1 1 1 13  -25 10 o 5.8900  1.1684 0.3566  0.1381  0.4200  0.2350  0.3233  0.1706  6.2656  1.7875 5.5143  1.5051 0.7513671      2.336729  
1 1 1 13  -25 11 o 6.2943  1.0508 0.3662  0.1274  0.6522  0.2268  0.2344  0.1539  7.8284  1.5019 4.7602  1.4700 3.068183       2.101554  
1 1 1 13  -25 12 o 5.0247  1.1286 0.2393  0.1224  0.3417  0.2126  0.1885  0.1498  5.6776  1.7223 4.3719  1.4590 1.305766       2.257216  
1 1 1 13  -25 13 o 9.5288  0.9067 0.9226  0.1536  0.4760  0.2001  1.5631  0.2397  6.6486  1.5350 12.409  0.9657 -5.760481      1.813497  
1 1 1 13  -25 14 o 12.213  0.9850 1.5179  0.2406  1.5179  0.2406  ?       ?       12.213  0.9850 ?       ?      ?              ?         
1 1 1 13  -25 15 o 7.0000  1.0672 0.0000  0.0000  ?       ?       0.5036  0.1494  ?       ?      7.0000  1.0672 ?              ?         
1 1 1 13  -25 16 o 2.8890  1.4445 -0.9230 0.3546  -0.9230 0.3546  ?       ?       2.8890  1.4445 ?       ?      ?              ?         
1 1 1 13  -25 17 o 6.7466  1.1357 0.6209  0.1464  0.1547  0.3292  0.7359  0.1635  5.0212  2.0562 8.4719  0.9649 -3.450724      2.271316  
1 1 1 13  -25 18 o 10.846  1.8586 0.6446  0.3208  0.2856  0.3413  3.3772  0.9415  5.5657  2.1522 16.126  3.0307 -10.56070      3.717145  
1 1 1 13  -25 19 o 3.9681  1.3953 -0.1221 0.1698  -0.0773 0.1733  -1.1973 0.8487  2.9780  1.3502 4.9583  2.4423 -1.980285      2.790648  
1 1 1 13  -25 20 o 4.5672  1.0225 0.2133  0.1036  0.2902  0.1659  0.1642  0.1326  5.1128  1.5158 4.0215  1.3728 1.091282       2.045074  
1 1 1 13  -25 21 o 9.5728  0.9720 0.0000  0.0000  ?       ?       0.9505  0.1861  ?       ?      9.5728  0.9720 ?              ?         
1 1 1 13  -25 22 o 2.4143  0.8133 -0.2258 0.1151  -0.4238 0.1775  -0.0823 0.1511  2.1196  1.0553 2.7091  1.2378 -0.5895050     1.626605  
1 1 1 13  -25 23 o 5.4548  1.5407 0.3466  0.1755  0.3466  0.1755  ?       ?       5.4548  1.5407 ?       ?      ?              ?         
1 1 1 13  -24 0  o 19.147  1.1572 2.8764  0.3581  5.4313  0.8867  2.3784  0.3915  22.970  1.9300 15.324  1.2773 7.646399       2.314381  
1 1 1 13  -24 2  o 6.9573  1.9650 0.5122  0.2854  0.5122  0.2854  ?       ?       6.9573  1.9650 ?       ?      ?              ?         
1 1 1 13  -24 3  o 7.5481  1.2374 0.5897  0.1823  0.7418  0.2823  0.4808  0.2388  8.3657  1.7445 6.7306  1.7555 1.635077       2.474895  
1 1 1 13  -24 4  o 10.687  0.8985 1.0644  0.1842  1.5835  0.3157  0.7965  0.2268  12.506  1.2624 8.8681  1.2790 3.637600       1.797030  
1 1 1 13  -24 5  o 17.222  1.1018 2.9949  0.3795  2.9949  0.3795  ?       ?       17.222  1.1018 ?       ?      ?              ?         
1 1 1 13  -24 6  o 9.3375  1.4806 0.8872  0.2765  0.8872  0.2765  ?       ?       9.3375  1.4806 ?       ?      ?              ?         
1 1 1 13  -24 7  o 22.893  1.1639 5.2971  0.5329  5.2971  0.5329  ?       ?       22.893  1.1639 ?       ?      ?              ?         
1 1 1 13  -24 8  o 14.314  0.7533 2.0764  0.2148  1.9385  0.3107  2.2026  0.2972  13.850  1.1218 14.778  1.0056 -0.9285965     1.506536  
1 1 1 13  -24 9  o 11.096  1.2231 1.2485  0.2714  1.2485  0.2714  ?       ?       11.096  1.2231 ?       ?      ?              ?         
1 1 1 13  -24 10 o 20.462  1.0738 4.2342  0.4394  4.2342  0.4394  ?       ?       20.462  1.0738 ?       ?      ?              ?         
1 1 1 13  -24 11 o 5.9408  1.1208 0.3154  0.1312  0.5744  0.2398  0.2047  0.1568  7.3297  1.6723 4.5518  1.4928 2.777885       2.241690  
1 1 1 13  -24 12 o 2.7195  0.9387 -0.3511 0.1540  -0.8326 0.3236  -0.2101 0.1751  2.8262  1.4095 2.6129  1.2401 0.2132323      1.877385  
1 1 1 13  -24 13 o 10.502  1.8989 1.3549  0.3383  1.4393  0.3675  0.8867  0.8657  11.792  1.5582 9.2128  3.4634 2.579432       3.797735  
1 1 1 13  -24 14 o 8.2857  3.4519 0.0000  0.0000  ?       ?       0.4896  0.9488  ?       ?      8.2857  3.4519 ?              ?         
1 1 1 13  -24 15 o 5.0637  1.6236 0.2639  0.1859  0.2639  0.1859  ?       ?       5.0637  1.6236 ?       ?      ?              ?         
1 1 1 13  -24 16 o 9.2613  0.6949 0.8263  0.1249  1.1695  0.2048  0.6231  0.1576  10.712  0.9558 7.8106  1.0089 2.901439       1.389747  
1 1 1 13  -24 17 o 4.4585  1.3786 0.0000  0.0000  ?       ?       0.2098  0.1353  ?       ?      4.4585  1.3786 ?              ?         
1 1 1 13  -24 20 o 11.295  0.6900 1.2884  0.1528  1.4571  0.2468  1.1836  0.1945  11.858  1.0407 10.732  0.9062 1.125152       1.379922  
1 1 1 13  -24 21 o 9.5608  0.7460 0.9514  0.1390  0.6949  0.1901  1.2465  0.2039  8.1317  1.1688 10.990  0.9276 -2.858230      1.492095  
1 1 1 13  -24 22 o 5.4347  1.4568 0.3316  0.1616  0.3316  0.1616  ?       ?       5.4347  1.4568 ?       ?      ?              ?         
1 1 1 13  -24 23 o 3.4126  1.4804 0.0000  0.0000  ?       ?       0.0054  0.1871  ?       ?      3.4126  1.4804 ?              ?         
1 1 1 13  -24 24 o 3.8654  1.6443 0.0000  0.0000  ?       ?       0.0618  0.2227  ?       ?      3.8654  1.6443 ?              ?         
1 1 1 13  -23 0  o 21.427  0.8794 4.6267  0.3758  5.1353  0.5446  4.1643  0.5192  22.555  1.2073 20.299  1.2790 2.255663       1.758790  
1 1 1 13  -23 1  o 12.790  1.1955 0.0000  0.0000  ?       ?       1.6508  0.3058  ?       ?      12.790  1.1955 ?              ?         
1 1 1 13  -23 2  o 33.637  1.1199 11.498  0.7517  11.523  1.0300  11.471  1.0995  33.694  1.5285 33.581  1.6371 0.1127319      2.239705  
1 1 1 13  -23 3  o 33.343  1.5173 11.283  1.0118  11.283  1.0118  ?       ?       33.343  1.5173 ?       ?      ?              ?         
1 1 1 13  -23 4  f 8.4593  1.1296 0.7462  0.1828  0.7149  0.2886  0.7671  0.2363  8.2120  1.8063 8.7066  1.3568 -0.4945717     2.259163  
1 1 1 13  -23 5  o 11.841  0.8471 1.4188  0.1998  1.2692  0.2821  1.5692  0.2829  11.208  1.2587 12.474  1.1341 -1.266263      1.694224  
1 1 1 13  -23 6  o 9.6606  1.4460 0.9462  0.2794  0.9462  0.2794  ?       ?       9.6606  1.4460 ?       ?      ?              ?         
1 1 1 13  -23 7  o 27.578  1.1329 7.7579  0.6123  7.6265  0.9625  7.8471  0.7936  27.332  1.7607 27.823  1.4261 -0.4905167     2.265843  
1 1 1 13  -23 8  o 6.8740  1.7823 0.4562  0.2912  0.5935  0.3064  -0.8245 0.9359  7.4661  2.0080 6.2819  2.9452 1.184212       3.564625  
1 1 1 13  -23 9  o 19.277  1.8169 4.5626  0.4542  4.8528  0.4978  3.1190  1.1101  21.916  1.1356 16.638  3.4518 5.278515       3.633792  
1 1 1 13  -23 10 o 12.041  1.1066 1.4639  0.2665  1.4639  0.2665  ?       ?       12.041  1.1066 ?       ?      ?              ?         
1 1 1 13  -23 12 o 15.778  0.7034 2.5061  0.2214  2.7715  0.3220  2.2682  0.3049  16.572  0.9716 14.985  1.0174 1.586923       1.406847  
1 1 1 13  -23 13 f 15.576  0.9573 2.4507  0.2982  2.4507  0.2982  ?       ?       15.576  0.9573 ?       ?      ?              ?         
1 1 1 13  -23 14 o 9.3473  0.9157 0.9133  0.1507  0.4348  0.2004  1.5365  0.2287  6.3679  1.5792 12.327  0.9276 -5.958832      1.831463  
1 1 1 13  -23 15 o 7.7729  0.7769 0.6068  0.1194  0.6719  0.1865  0.5615  0.1554  8.1149  1.1491 7.4309  1.0459 0.6839299      1.553802  
1 1 1 13  -23 16 o 13.328  0.7655 1.8207  0.2020  1.5224  0.2850  2.1218  0.2863  12.205  1.1674 14.452  0.9906 -2.247539      1.531054  
1 1 1 13  -23 17 o 7.4431  0.9210 0.6436  0.1246  0.3498  0.1918  0.8584  0.1640  5.6911  1.6117 9.1951  0.8919 -3.504008      1.842026  
1 1 1 13  -23 18 o 17.738  0.7231 3.1369  0.2503  2.8312  0.3152  3.6587  0.4118  16.636  0.9474 18.841  1.0927 -2.205700      1.446261  
1 1 1 13  -23 19 o 10.615  0.8912 1.1526  0.1892  1.1526  0.1892  ?       ?       10.615  0.8912 ?       ?      ?              ?         
1 1 1 13  -23 21 o 6.5588  1.0593 0.0000  0.0000  ?       ?       0.4464  0.1390  ?       ?      6.5588  1.0593 ?              ?         
1 1 1 13  -23 22 o 4.7213  0.9376 0.2245  0.1038  0.4043  0.1516  0.0660  0.1424  6.0691  1.2882 3.3734  1.3628 2.695709       1.875299  
1 1 1 13  -23 23 o 7.5304  0.9014 0.5901  0.1300  0.4450  0.1677  0.8086  0.2058  6.3209  1.3653 8.7399  1.1774 -2.419021      1.802857  
1 1 1 13  -23 25 o 13.666  1.4868 2.0831  0.4064  2.0831  0.4064  ?       ?       13.666  1.4868 ?       ?      ?              ?         
1 1 1 13  -22 0  o 14.137  1.1199 0.0000  0.0000  ?       ?       2.0106  0.3166  ?       ?      14.137  1.1199 ?              ?         
1 1 1 13  -22 1  o 26.128  0.9601 6.8689  0.4992  6.7160  0.6697  7.0601  0.7487  25.811  1.2973 26.444  1.4157 -0.6328659     1.920179  
1 1 1 13  -22 2  o 25.094  1.3277 0.0000  0.0000  ?       ?       6.3503  0.6664  ?       ?      25.094  1.3277 ?              ?         
1 1 1 13  -22 3  o 16.240  0.8193 2.6564  0.2659  2.5899  0.3805  2.7200  0.3717  16.039  1.1863 16.442  1.1305 -0.4031048     1.638688  
1 1 1 13  -22 4  o 39.855  1.8428 16.206  1.4421  15.410  1.8516  17.435  2.2993  38.725  2.3907 40.984  2.8051 -2.259407      3.685654  
1 1 1 13  -22 5  o 15.614  2.0349 3.5706  0.5426  4.5866  0.6344  0.8019  1.0472  21.301  1.4891 9.9268  3.7875 11.37386       4.069729  
1 1 1 13  -22 6  o 37.903  1.6750 14.577  1.2697  14.577  1.2697  ?       ?       37.903  1.6750 ?       ?      ?              ?         
1 1 1 13  -22 7  o 30.024  1.0119 9.1327  0.6064  9.3147  0.8366  8.9313  0.8803  30.352  1.3781 29.695  1.4822 0.6566467      2.023873  
1 1 1 13  -22 8  o 19.719  1.0692 3.9168  0.4217  3.9168  0.4217  ?       ?       19.719  1.0692 ?       ?      ?              ?         
1 1 1 13  -22 9  o 10.068  1.0580 0.0000  0.0000  ?       ?       1.0211  0.2130  ?       ?      10.068  1.0580 ?              ?         
1 1 1 13  -22 10 o 15.685  0.7347 2.4766  0.2304  2.4248  0.3201  2.5321  0.3318  15.516  1.0315 15.854  1.0465 -0.3379269     1.469384  
1 1 1 13  -22 11 o 16.744  0.7499 2.6750  0.2439  2.1868  0.3043  3.5527  0.4080  14.726  1.0332 18.762  1.0873 -4.035549      1.499862  
1 1 1 13  -22 12 o 14.054  0.8199 1.7508  0.2053  2.5672  0.4224  1.4982  0.2349  15.912  1.3272 12.195  0.9632 3.716442       1.639867  
1 1 1 13  -22 13 o 12.428  0.8010 1.5677  0.1923  1.5450  0.3145  1.5813  0.2430  12.337  1.2746 12.520  0.9705 -0.1834650     1.601997  
1 1 1 13  -22 14 o 2.2491  1.1121 -0.4186 0.1849  -0.4186 0.1849  ?       ?       2.2491  1.1121 ?       ?      ?              ?         
1 1 1 13  -22 15 o 4.8839  0.8516 0.2446  0.1065  -0.0555 0.1652  0.4578  0.1393  3.0458  1.3521 6.7220  1.0358 -3.676194      1.703252  
1 1 1 13  -22 16 o 20.013  0.7549 3.9774  0.2920  3.7222  0.3635  4.4412  0.4901  19.165  0.9484 20.861  1.1746 -1.695744      1.509720  
1 1 1 13  -22 17 o 16.621  0.9991 0.0000  0.0000  ?       ?       2.8072  0.3321  ?       ?      16.621  0.9991 ?              ?         
1 1 1 13  -22 19 o 15.894  0.8950 2.5783  0.2845  2.5783  0.2845  ?       ?       15.894  0.8950 ?       ?      ?              ?         
1 1 1 13  -22 20 o 3.9179  0.8602 0.0888  0.0992  -0.1467 0.1406  0.3222  0.1399  2.3917  1.1259 5.4442  1.3009 -3.052497      1.720481  
1 1 1 13  -22 21 o 6.6413  1.0524 0.0000  0.0000  ?       ?       0.4566  0.1398  ?       ?      6.6413  1.0524 ?              ?         
1 1 1 13  -22 22 o 3.7695  1.4334 0.0000  0.0000  ?       ?       0.1171  0.1496  ?       ?      3.7695  1.4334 ?              ?         
1 1 1 13  -22 23 o 11.578  3.0898 0.0000  0.0000  ?       ?       1.8935  0.7290  ?       ?      11.578  3.0898 ?              ?         
1 1 1 13  -22 24 o 11.296  1.5314 1.1347  0.2185  1.0099  0.2297  2.3187  0.7072  9.7300  1.1803 12.861  2.8262 -3.131071      3.062772  
1 1 1 13  -22 25 o 2.9115  1.4437 -0.6247 0.3171  -0.6247 0.3171  ?       ?       2.9115  1.4437 ?       ?      ?              ?         
1 1 1 13  -21 0  o 37.966  1.7043 14.572  1.2941  14.572  1.2941  ?       ?       37.966  1.7043 ?       ?      ?              ?         
1 1 1 13  -21 1  o 27.623  1.7582 7.7185  0.9714  7.7185  0.9714  ?       ?       27.623  1.7582 ?       ?      ?              ?         
1 1 1 13  -21 2  o 17.431  1.5910 2.8326  0.4196  2.7043  0.4571  3.5184  1.0569  16.385  1.3949 18.477  2.8600 -2.091427      3.182082  
1 1 1 13  -21 3  f 36.885  1.6389 13.744  1.2090  13.744  1.2090  ?       ?       36.885  1.6389 ?       ?      ?              ?         
1 1 1 13  -21 4  o 22.741  1.2063 5.2011  0.5487  5.2011  0.5487  ?       ?       22.741  1.2063 ?       ?      ?              ?         
1 1 1 13  -21 5  f 27.282  1.3138 7.4961  0.7169  7.4961  0.7169  ?       ?       27.282  1.3138 ?       ?      ?              ?         
1 1 1 13  -21 6  o 50.676  1.5614 26.235  1.5824  26.534  2.2419  25.938  2.2339  50.969  2.1993 50.384  2.2169 0.5847702      3.122709  
1 1 1 13  -21 7  o 39.165  1.7082 15.551  1.3380  15.551  1.3380  ?       ?       39.165  1.7082 ?       ?      ?              ?         
1 1 1 13  -21 8  o 17.998  1.0123 3.0761  0.3316  3.7475  0.6390  2.8286  0.3880  19.231  1.6613 16.764  1.1572 2.466610       2.024595  
1 1 1 13  -21 9  o 27.123  1.2430 7.3226  0.6671  6.3962  0.8705  8.6407  1.0383  25.093  1.7346 29.153  1.7808 -4.060051      2.485960  
1 1 1 13  -21 11 o 12.505  0.6930 1.5190  0.1695  1.8389  0.2776  1.3290  0.2140  13.514  1.0271 11.495  0.9307 2.018482       1.386074  
1 1 1 13  -21 12 o 26.113  0.8992 6.8558  0.4638  6.6489  0.6061  7.1482  0.7206  25.660  1.1810 26.565  1.3563 -0.9049873     1.798391  
1 1 1 13  -21 13 o 15.577  0.6753 2.4443  0.2100  2.6429  0.2999  2.2532  0.2941  16.202  0.9255 14.953  0.9835 1.248694       1.350517  
1 1 1 13  -21 14 o 21.012  1.0320 4.4555  0.4337  4.4555  0.4337  ?       ?       21.012  1.0320 ?       ?      ?              ?         
1 1 1 13  -21 16 o 22.389  0.7755 5.0175  0.3415  4.7343  0.4394  5.4494  0.5427  21.625  1.0160 23.154  1.1719 -1.529083      1.551051  
1 1 1 13  -21 17 o 12.133  0.6018 1.4885  0.1457  1.6244  0.2079  1.3574  0.2042  12.682  0.8197 11.584  0.8814 1.098147       1.203644  
1 1 1 13  -21 18 o 3.0569  0.8911 0.0300  0.0859  0.0496  0.1399  0.0181  0.1089  3.3155  1.3461 2.7984  1.1680 0.5171177      1.782192  
1 1 1 13  -21 21 o 6.9399  1.6820 0.0559  0.1418  -0.0065 0.1448  1.5410  0.7067  3.0218  1.3065 10.858  3.0999 -7.836236      3.363974  
1 1 1 13  -21 22 o 4.8953  0.9461 0.1958  0.1152  -0.0225 0.1502  0.5069  0.1793  2.9826  1.3101 6.8079  1.3653 -3.825361      1.892181  
1 1 1 13  -21 23 o 3.0696  1.3595 -0.0349 0.1657  -0.0349 0.1657  ?       ?       3.0696  1.3595 ?       ?      ?              ?         
1 1 1 13  -21 24 o 3.5961  1.1579 -0.1818 0.1971  0.0514  0.2637  -0.4774 0.2969  4.1561  1.7791 3.0360  1.4825 1.120141       2.315802  
1 1 1 13  -21 25 o 6.4134  2.0213 0.4932  0.2891  0.4932  0.2891  ?       ?       6.4134  2.0213 ?       ?      ?              ?         
1 1 1 13  -20 0  o 48.722  1.5067 23.901  1.4624  25.695  2.1903  22.457  1.9643  50.348  2.1751 47.095  2.0855 3.253345       3.013385  
1 1 1 13  -20 1  o 20.719  0.9083 4.1011  0.3668  5.6171  0.5969  3.1812  0.4650  23.647  1.2620 17.792  1.3066 5.854198       1.816575  
1 1 1 13  -20 2  o 11.322  0.9101 1.2641  0.2034  1.5943  0.3099  1.0143  0.2695  12.599  1.2300 10.045  1.3416 2.553573       1.820134  
1 1 1 13  -20 3  o 79.417  2.4342 65.146  3.8616  67.378  5.6321  63.165  5.3048  80.661  3.4912 78.174  3.3930 2.487694       4.868316  
1 1 1 13  -20 4  o 38.319  1.2132 14.811  0.9295  14.744  1.2987  14.882  1.3309  38.233  1.6984 38.404  1.7328 -0.1710358     2.426355  
1 1 1 13  -20 5  o 21.942  1.2223 4.8340  0.5048  4.9359  0.8810  4.7842  0.6160  22.079  1.9952 21.804  1.4125 0.2743378      2.444553  
1 1 1 13  -20 6  o 26.613  1.2513 7.0884  0.6521  7.4926  1.0456  6.8310  0.8342  27.203  1.9219 26.023  1.6028 1.179586       2.502528  
1 1 1 13  -20 8  o 20.383  0.7950 4.0603  0.3196  5.0291  0.5024  3.4022  0.4141  22.369  1.1231 18.398  1.1254 3.970501       1.589961  
1 1 1 13  -20 9  o 25.288  0.8718 6.4460  0.4404  6.6593  0.6158  6.2227  0.6302  25.721  1.1971 24.854  1.2677 0.8672695      1.743621  
1 1 1 13  -20 10 o 15.039  0.7345 2.2065  0.2176  1.8164  0.2819  2.7817  0.3423  13.442  1.0486 16.636  1.0288 -3.194023      1.469014  
1 1 1 13  -20 12 o 13.818  0.9530 1.9205  0.2634  1.9205  0.2634  ?       ?       13.818  0.9530 ?       ?      ?              ?         
1 1 1 13  -20 13 o 6.3576  1.1888 0.0000  0.0000  ?       ?       0.4210  0.1456  ?       ?      6.3576  1.1888 ?              ?         
1 1 1 13  -20 14 o 11.914  0.9263 1.4292  0.2207  1.4292  0.2207  ?       ?       11.914  0.9263 ?       ?      ?              ?         
1 1 1 13  -20 15 o 19.097  0.7126 3.4383  0.2565  3.0184  0.3072  4.4037  0.4658  17.317  0.8870 20.877  1.1156 -3.559959      1.425245  
1 1 1 13  -20 16 o 10.453  0.8743 1.1008  0.1828  1.1008  0.1828  ?       ?       10.453  0.8743 ?       ?      ?              ?         
1 1 1 13  -20 17 o 8.3343  0.9207 0.4128  0.1147  1.3836  0.3190  0.2687  0.1229  11.630  1.3714 5.0381  1.2289 6.592367       1.841486  
1 1 1 13  -20 18 o 6.3694  1.6177 0.3081  0.1299  0.3044  0.1323  0.4053  0.6802  5.3493  1.2565 7.3896  2.9814 -2.040316      3.235365  
1 1 1 13  -20 19 o 7.3260  0.8296 0.0000  0.0000  ?       ?       0.5427  0.1216  ?       ?      7.3260  0.8296 ?              ?         
1 1 1 13  -20 20 o 6.9026  0.8825 0.0000  0.0000  ?       ?       0.4848  0.1218  ?       ?      6.9026  0.8825 ?              ?         
1 1 1 13  -20 21 o 8.5269  0.8998 0.7440  0.1534  0.7440  0.1534  ?       ?       8.5269  0.8998 ?       ?      ?              ?         
1 1 1 13  -20 22 o 6.6719  0.9692 0.4837  0.1339  0.1735  0.1839  0.8334  0.1953  4.3643  1.6046 8.9795  1.0876 -4.615202      1.938457  
1 1 1 13  -20 23 o 4.1552  1.6558 0.0000  0.0000  ?       ?       0.1214  0.2064  ?       ?      4.1552  1.6558 ?              ?         
1 1 1 13  -20 24 o 4.3236  1.5916 0.1772  0.1810  0.1772  0.1810  ?       ?       4.3236  1.5916 ?       ?      ?              ?         
1 1 1 13  -20 25 o 3.1335  1.4646 -0.1639 0.2267  -0.1639 0.2267  ?       ?       3.1335  1.4646 ?       ?      ?              ?         
1 1 1 13  -19 0  o 43.369  1.9292 18.960  1.6734  18.960  1.6734  ?       ?       43.369  1.9292 ?       ?      ?              ?         
1 1 1 13  -19 1  o 50.514  1.9224 24.867  1.7675  23.482  2.0775  28.496  3.3635  48.219  2.1542 52.809  3.1846 -4.590366      3.844751  
1 1 1 13  -19 2  o 81.643  3.6027 68.634  5.7595  79.315  9.3587  62.122  7.3071  86.336  5.4199 76.949  4.7480 9.387428       7.205483  
1 1 1 13  -19 3  o 88.214  3.9597 77.562  6.5866  101.574 11.957  67.100  7.8920  96.692  6.1828 79.737  4.9488 16.95501       7.919439  
1 1 1 13  -19 4  o 23.699  1.3128 0.0000  0.0000  ?       ?       5.6397  0.6223  ?       ?      23.699  1.3128 ?              ?         
1 1 1 13  -19 5  o 50.851  1.5565 25.945  1.5736  28.298  2.3900  24.145  2.0907  52.851  2.2611 48.852  2.1399 3.998943       3.113094  
1 1 1 13  -19 6  o 17.476  1.1547 3.0652  0.4036  3.0652  0.4036  ?       ?       17.476  1.1547 ?       ?      ?              ?         
1 1 1 13  -19 7  o 26.785  1.2508 7.2073  0.6701  7.2073  0.6701  ?       ?       26.785  1.2508 ?       ?      ?              ?         
1 1 1 13  -19 8  o 31.487  1.4387 9.9800  0.9060  9.9800  0.9060  ?       ?       31.487  1.4387 ?       ?      ?              ?         
1 1 1 13  -19 10 o 40.615  1.7467 16.703  1.4188  16.703  1.4188  ?       ?       40.615  1.7467 ?       ?      ?              ?         
1 1 1 13  -19 11 o 33.824  1.0717 11.541  0.7225  11.288  0.9778  11.845  1.0722  33.429  1.4626 34.218  1.5668 -0.7891350     2.143318  
1 1 1 13  -19 12 o 5.3783  1.1085 0.2938  0.1221  0.3090  0.2085  0.2859  0.1507  5.5247  1.7120 5.2319  1.4085 0.2927866      2.216935  
1 1 1 13  -19 13 o 6.6990  1.1058 0.5115  0.1294  0.3453  0.2762  0.5582  0.1465  5.9492  1.9812 7.4488  0.9831 -1.499512      2.211669  
1 1 1 13  -19 14 o 28.287  1.4409 8.2987  0.8057  8.8908  1.0875  7.5781  1.1997  29.485  1.8442 27.089  2.2143 2.395710       2.881724  
1 1 1 13  -19 15 o 8.8230  1.5353 1.1336  0.1918  1.2186  0.1981  -0.1411 0.7672  11.003  0.9000 6.6426  2.9357 4.360785       3.070526  
1 1 1 13  -19 16 o 21.985  1.0035 4.8749  0.4413  4.8749  0.4413  ?       ?       21.985  1.0035 ?       ?      ?              ?         
1 1 1 13  -19 17 o 6.8989  1.0259 0.4809  0.1415  0.4809  0.1415  ?       ?       6.8989  1.0259 ?       ?      ?              ?         
1 1 1 13  -19 18 o 15.949  0.8622 2.5679  0.2750  2.5679  0.2750  ?       ?       15.949  0.8622 ?       ?      ?              ?         
1 1 1 13  -19 19 o 5.7719  0.7777 0.3970  0.0899  0.0943  0.1344  0.6420  0.1209  3.5674  1.3581 7.9764  0.7581 -4.409037      1.555395  
1 1 1 13  -19 20 o 4.9098  0.7682 0.2256  0.0956  -0.0567 0.1341  0.5169  0.1362  2.6856  1.2040 7.1341  0.9545 -4.448558      1.536467  
1 1 1 13  -19 21 o 4.9813  1.4295 0.0000  0.0000  ?       ?       0.2680  0.1499  ?       ?      4.9813  1.4295 ?              ?         
1 1 1 13  -19 22 o 4.4240  1.6469 0.0000  0.0000  ?       ?       0.1741  0.1948  ?       ?      4.4240  1.6469 ?              ?         
1 1 1 13  -19 23 o 3.4450  1.5634 0.0000  0.0000  ?       ?       -0.0958 0.2330  ?       ?      3.4450  1.5634 ?              ?         
1 1 1 13  -19 24 o 7.1897  1.1326 0.5724  0.1567  0.5192  0.2031  0.6505  0.2462  6.8082  1.5294 7.5713  1.6709 -0.7630692     2.265149  
1 1 1 13  -18 0  o 9.1611  1.4024 1.3326  0.3085  -2.0170 0.9262  1.7507  0.3272  5.1075  2.5168 13.215  1.2381 -8.107207      2.804856  
1 1 1 13  -18 1  o 84.540  3.1044 74.926  5.1113  79.971  6.6681  67.738  7.9589  88.390  3.7720 80.691  4.9317 7.698624       6.208863  
1 1 1 13  -18 2  o 37.637  1.7197 0.0000  0.0000  ?       ?       14.236  1.2945  ?       ?      37.637  1.7197 ?              ?         
1 1 1 13  -18 3  o 28.902  1.0065 8.3097  0.5790  9.1634  0.8723  7.6374  0.7741  30.216  1.4435 27.589  1.4030 2.627693       2.012939  
1 1 1 13  -18 4  o 18.905  1.1238 0.0000  0.0000  ?       ?       3.5822  0.4249  ?       ?      18.905  1.1238 ?              ?         
1 1 1 13  -18 5  o 43.387  1.9012 18.954  1.6498  18.954  1.6498  ?       ?       43.387  1.9012 ?       ?      ?              ?         
1 1 1 13  -18 6  o 23.372  1.2189 5.4796  0.5698  5.4796  0.5698  ?       ?       23.372  1.2189 ?       ?      ?              ?         
1 1 1 13  -18 7  o 39.265  1.7387 0.0000  0.0000  ?       ?       15.528  1.3654  ?       ?      39.265  1.7387 ?              ?         
1 1 1 13  -18 9  o 20.527  0.7839 4.1705  0.3171  3.9108  0.4095  4.5594  0.5011  19.744  1.0371 21.310  1.1757 -1.565054      1.567700  
1 1 1 13  -18 10 o 43.104  1.6085 18.961  1.3230  18.693  2.2235  19.108  1.6460  42.755  2.6003 43.453  1.8940 -0.6984825     3.216979  
1 1 1 13  -18 11 o 13.754  1.6067 1.6024  0.2965  1.4829  0.3153  2.5156  0.8713  12.138  1.2988 15.371  2.9392 -3.233732      3.213418  
1 1 1 13  -18 12 o 6.0992  2.7781 0.0000  0.0000  ?       ?       -0.4349 0.7505  ?       ?      6.0992  2.7781 ?              ?         
1 1 1 13  -18 13 o 11.647  0.6351 1.3631  0.1474  1.2146  0.2064  1.5177  0.2105  10.997  0.9385 12.297  0.8560 -1.300253      1.270234  
1 1 1 13  -18 14 o 20.995  1.0915 0.0000  0.0000  ?       ?       4.4413  0.4583  ?       ?      20.995  1.0915 ?              ?         
1 1 1 13  -18 15 o 26.999  0.8969 7.3436  0.4788  7.2102  0.6287  7.5277  0.7387  26.728  1.1761 27.269  1.3544 -0.5412636     1.793763  
1 1 1 13  -18 16 o 9.4417  0.8360 0.8964  0.1579  0.8964  0.1579  ?       ?       9.4417  0.8360 ?       ?      ?              ?         
1 1 1 13  -18 17 o 19.817  1.2523 3.9839  0.4963  3.9839  0.4963  ?       ?       19.817  1.2523 ?       ?      ?              ?         
1 1 1 13  -18 18 o 15.649  0.6139 2.4027  0.1873  2.1952  0.2356  2.7584  0.3085  14.766  0.7979 16.532  0.9331 -1.765676      1.227735  
1 1 1 13  -18 19 o 7.1174  0.6308 0.5124  0.0894  0.5768  0.1282  0.4514  0.1248  7.5568  0.8481 6.6780  0.9341 0.8788519      1.261664  
1 1 1 13  -18 20 o 4.8417  0.7208 0.2096  0.0840  -0.0255 0.1120  0.5116  0.1269  2.5768  1.1316 7.1067  0.8931 -4.529919      1.441540  
1 1 1 13  -18 21 o 6.2509  0.8006 0.4002  0.0974  0.3495  0.1282  0.4692  0.1496  5.7367  1.1581 6.7651  1.1056 -1.028414      1.601173  
1 1 1 13  -18 22 o 4.7864  1.6411 0.0000  0.0000  ?       ?       0.2333  0.1895  ?       ?      4.7864  1.6411 ?              ?         
1 1 1 13  -18 23 o 9.0956  1.3888 1.0611  0.1623  1.1008  0.1719  0.7317  0.4947  10.392  0.8269 7.7991  2.6517 2.593023       2.777630  
1 1 1 13  -18 24 o 4.5632  1.7535 0.0000  0.0000  ?       ?       0.1786  0.2258  ?       ?      4.5632  1.7535 ?              ?         
1 1 1 13  -17 1  o 31.931  1.4961 10.222  0.9555  10.222  0.9555  ?       ?       31.931  1.4961 ?       ?      ?              ?         
1 1 1 13  -17 2  o 33.999  1.1101 11.370  0.7445  12.931  1.1769  10.329  0.9614  35.903  1.6389 32.096  1.4977 3.807518       2.220184  
1 1 1 13  -17 3  o 52.554  1.5966 27.703  1.6744  29.100  2.4702  26.516  2.2775  53.769  2.2971 51.338  2.2182 2.431522       3.193232  
1 1 1 13  -17 4  o 51.323  1.5609 26.293  1.5933  28.561  2.4134  24.541  2.1213  53.260  2.2657 49.386  2.1477 3.873497       3.121813  
1 1 1 13  -17 5  o 50.341  2.1771 25.524  2.1919  25.524  2.1919  ?       ?       50.341  2.1771 ?       ?      ?              ?         
1 1 1 13  -17 6  o 60.487  1.8277 36.973  2.2096  37.759  3.1930  36.250  3.0610  61.096  2.6131 59.877  2.5560 1.218372       3.655347  
1 1 1 13  -17 7  o 11.353  1.1381 0.0000  0.0000  ?       ?       1.2920  0.2584  ?       ?      11.353  1.1381 ?              ?         
1 1 1 13  -17 8  o 14.578  1.4800 1.1160  0.2795  0.8544  0.2916  4.0831  0.9819  9.0743  1.6690 20.082  2.4446 -11.00748      2.960068  
1 1 1 13  -17 9  o 62.096  2.3436 39.598  2.7301  39.587  3.3319  39.621  4.7625  62.371  2.6710 61.822  3.8517 0.5486374      4.687240  
1 1 1 13  -17 10 o 12.879  0.9450 0.0000  0.0000  ?       ?       1.6630  0.2434  ?       ?      12.879  0.9450 ?              ?         
1 1 1 13  -17 11 o 17.750  0.7156 3.1300  0.2517  2.9479  0.3305  3.3815  0.3884  17.144  0.9640 18.356  1.0580 -1.211992      1.431260  
1 1 1 13  -17 12 o 9.2308  0.7371 0.7661  0.1287  1.2270  0.2282  0.5510  0.1559  11.055  1.0322 7.4070  1.0525 3.647588       1.474164  
1 1 1 13  -17 13 o 19.073  0.7154 3.6602  0.2713  3.7057  0.3659  3.6046  0.4044  19.210  0.9524 18.936  1.0677 0.2740860      1.430767  
1 1 1 13  -17 14 o 38.423  1.6561 14.875  1.2538  13.546  1.6144  16.894  1.9903  36.356  2.2202 40.491  2.4578 -4.134739      3.312114  
1 1 1 13  -17 15 o 10.832  0.6810 1.1995  0.1451  1.0061  0.2126  1.3683  0.1985  9.9937  1.0636 11.670  0.8507 -1.676437      1.361950  
1 1 1 13  -17 16 o 24.445  0.8105 6.0266  0.3931  5.9992  0.5236  6.0619  0.5952  24.395  1.0732 24.495  1.2149 -0.9947586E-01 1.621056  
1 1 1 13  -17 18 o 15.206  0.5998 2.2007  0.1725  1.9647  0.2079  2.7235  0.3094  13.979  0.7435 16.432  0.9414 -2.453161      1.199581  
1 1 1 13  -17 20 o 7.7243  0.5983 0.5522  0.0884  0.4067  0.1086  0.8385  0.1523  6.3409  0.8561 9.1077  0.8359 -2.766784      1.196515  
1 1 1 13  -17 21 o 6.1256  1.1890 0.4918  0.1820  0.6584  0.1940  -0.7425 0.5278  8.0157  1.2098 4.2355  2.0473 3.780151       2.378042  
1 1 1 13  -17 23 o 4.1426  1.8068 -0.0062 0.2816  -0.0062 0.2816  ?       ?       4.1426  1.8068 ?       ?      ?              ?         
1 1 1 13  -17 24 f 3.6897  1.6581 0.0000  0.0000  ?       ?       -0.0737 0.2557  ?       ?      3.6897  1.6581 ?              ?         
1 1 1 13  -16 0  o 35.815  1.1929 12.792  0.8512  13.634  1.2730  12.111  1.1447  36.873  1.7262 34.757  1.6468 2.116310       2.385711  
1 1 1 13  -16 1  o 90.515  3.8325 83.068  6.9380  83.068  6.9380  ?       ?       90.515  3.8325 ?       ?      ?              ?         
1 1 1 13  -16 2  o 91.176  2.7273 83.478  4.9338  90.921  7.5730  77.988  6.5034  94.623  4.0017 87.730  3.7065 6.892937       5.454503  
1 1 1 13  -16 3  o 29.063  0.9984 8.4633  0.5803  8.4677  0.8192  8.4590  0.8222  29.070  1.4090 29.055  1.4150 0.1515007E-01  1.996840  
1 1 1 13  -16 4  o 22.997  0.8686 4.7367  0.3738  7.0327  0.6964  3.8071  0.4431  26.495  1.3142 19.498  1.1363 6.996824       1.737275  
1 1 1 13  -16 5  o 76.300  2.8514 56.950  3.8999  64.607  7.5951  54.208  4.5448  79.367  4.7848 73.232  3.1030 6.135147       5.702871  
1 1 1 13  -16 6  o 21.192  1.3981 4.4687  0.5230  4.4196  0.6085  4.6076  1.0230  20.995  1.4491 21.389  2.3914 -0.3939095     2.796172  
1 1 1 13  -16 7  o 41.771  1.2864 17.395  1.0689  18.858  1.6165  16.259  1.4249  43.314  1.8661 40.229  1.7710 3.084682       2.572716  
1 1 1 13  -16 8  o 80.181  2.4121 65.229  3.8519  69.428  5.7758  61.865  5.1694  82.450  3.5026 77.913  3.3174 4.536789       4.824275  
1 1 1 13  -16 9  o 15.133  0.7190 2.0478  0.2055  3.2200  0.3702  1.5260  0.2470  17.926  1.0325 12.341  1.0008 5.584810       1.437931  
1 1 1 13  -16 10 o 49.381  1.5001 24.626  1.4806  24.126  2.0512  25.169  2.1393  48.863  2.0989 49.898  2.1437 -1.034348      3.000150  
1 1 1 13  -16 11 o 11.629  1.0151 1.3563  0.2361  1.3563  0.2361  ?       ?       11.629  1.0151 ?       ?      ?              ?         
1 1 1 13  -16 12 o 17.705  0.8971 2.9611  0.2941  3.6572  0.5507  2.6834  0.3479  19.059  1.4447 16.351  1.0638 2.708315       1.794134  
1 1 1 13  -16 13 o 31.611  1.3639 10.066  0.8623  10.066  0.8623  ?       ?       31.611  1.3639 ?       ?      ?              ?         
1 1 1 13  -16 14 o 12.419  0.8275 0.0000  0.0000  ?       ?       1.5473  0.2055  ?       ?      12.419  0.8275 ?              ?         
1 1 1 13  -16 15 o 24.387  1.0719 5.9849  0.5228  5.9849  0.5228  ?       ?       24.387  1.0719 ?       ?      ?              ?         
1 1 1 13  -16 16 f 7.9181  0.8253 0.6298  0.1307  0.6298  0.1307  ?       ?       7.9181  0.8253 ?       ?      ?              ?         
1 1 1 13  -16 17 o 9.7217  1.4025 0.4740  0.1118  0.4352  0.1134  1.8040  0.6638  6.5782  0.8617 12.865  2.6693 -6.287075      2.804946  
1 1 1 13  -16 18 o 19.110  0.8532 3.6751  0.3261  3.6751  0.3261  ?       ?       19.110  0.8532 ?       ?      ?              ?         
1 1 1 13  -16 19 o 16.069  1.1229 2.6164  0.3609  2.6164  0.3609  ?       ?       16.069  1.1229 ?       ?      ?              ?         
1 1 1 13  -16 20 o 17.206  0.7100 2.9813  0.2405  3.1190  0.3783  2.8879  0.3116  17.518  1.0797 16.893  0.9224 0.6248283      1.420037  
1 1 1 13  -16 21 o 18.249  1.2131 0.0000  0.0000  ?       ?       3.4095  0.4428  ?       ?      18.249  1.2131 ?              ?         
1 1 1 13  -16 22 o 7.1819  1.0881 0.5181  0.1448  0.7191  0.2564  0.4240  0.1755  8.1121  1.6377 6.2516  1.4332 1.860510       2.176275  
1 1 1 13  -15 0  o 118.707 3.5588 141.784 8.3710  155.506 12.939  131.908 10.978  123.501 5.2386 113.913 4.8185 9.587807       7.117660  
1 1 1 13  -15 1  o 72.181  2.6255 53.559  3.6924  57.594  4.8269  47.867  5.7330  75.610  3.1919 68.752  4.1694 6.858582       5.250905  
1 1 1 13  -15 2  o 40.617  1.7979 16.538  1.4605  16.538  1.4605  ?       ?       40.617  1.7979 ?       ?      ?              ?         
1 1 1 13  -15 3  o 13.911  1.8684 2.4586  0.3841  2.7415  0.4277  1.2779  0.8737  16.546  1.2924 11.276  3.5063 5.270019       3.736874  
1 1 1 13  -15 4  f 15.473  1.8420 3.2106  0.4766  4.3857  0.5870  0.9375  0.8165  20.924  1.4027 10.021  3.4065 10.90249       3.684032  
1 1 1 13  -15 5  o 10.755  1.2509 1.1584  0.2691  1.1584  0.2691  ?       ?       10.755  1.2509 ?       ?      ?              ?         
1 1 1 13  -15 6  o 50.454  1.5340 25.476  1.5431  26.846  2.2948  24.345  2.0848  51.682  2.2202 49.227  2.1176 2.454571       3.068095  
1 1 1 13  -15 7  o 46.920  2.0809 22.124  1.9527  22.124  1.9527  ?       ?       46.920  2.0809 ?       ?      ?              ?         
1 1 1 13  -15 8  o 67.413  2.0167 45.604  2.7038  49.086  4.0946  42.912  3.6004  69.655  2.9392 65.171  2.7622 4.483650       4.033485  
1 1 1 13  -15 9  o 32.691  1.2143 10.808  0.7662  11.011  0.9694  10.472  1.2505  33.123  1.4634 32.259  1.9383 0.8639488      2.428675  
1 1 1 13  -15 10 f 34.119  1.4868 10.861  0.9491  14.288  1.7564  9.4475  1.1279  37.602  2.3355 30.637  1.8407 6.965500       2.973680  
1 1 1 13  -15 12 o 33.333  1.0423 11.181  0.6946  11.521  0.9847  10.843  0.9800  33.841  1.4549 32.825  1.4929 1.016502       2.084518  
1 1 1 13  -15 13 o 7.9251  1.1183 0.6308  0.1773  0.6308  0.1773  ?       ?       7.9251  1.1183 ?       ?      ?              ?         
1 1 1 13  -15 14 o 13.522  0.5658 1.8290  0.1527  1.7723  0.2079  1.8954  0.2249  13.296  0.7820 13.748  0.8180 -0.4525766     1.131647  
1 1 1 13  -15 15 o 23.427  0.7710 5.4732  0.3557  5.2668  0.4603  5.7789  0.5603  22.894  1.0054 23.960  1.1691 -1.066744      1.541972  
1 1 1 13  -15 16 o 11.121  0.5143 1.2231  0.1126  1.1472  0.1451  1.3382  0.1786  10.695  0.6783 11.546  0.7733 -0.8509760     1.028631  
1 1 1 13  -15 17 o 31.976  1.4685 10.503  0.9374  11.432  1.3578  9.6572  1.2957  33.341  2.0362 30.610  2.1165 2.731297       2.936941  
1 1 1 13  -15 18 o 10.486  2.6221 0.0000  0.0000  ?       ?       1.2029  0.5490  ?       ?      10.486  2.6221 ?              ?         
1 1 1 13  -15 19 o 24.659  0.8478 6.1705  0.4178  5.9832  0.5963  6.3511  0.5855  24.283  1.2278 25.035  1.1694 -0.7522182     1.695592  
1 1 1 13  -15 20 o 21.737  0.9648 4.6924  0.4101  4.1961  0.5184  5.5233  0.6707  20.276  1.2782 23.197  1.4456 -2.921242      1.929676  
1 1 1 13  -15 21 o 11.688  1.1303 1.3941  0.2642  1.3941  0.2642  ?       ?       11.688  1.1303 ?       ?      ?              ?         
1 1 1 13  -14 0  o 33.448  1.1199 11.155  0.7467  11.794  1.1117  10.630  1.0079  34.316  1.6199 32.581  1.5467 1.734478       2.239705  
1 1 1 13  -14 1  o 105.675 4.5081 111.095 9.3183  129.650 15.216  99.961  11.787  112.381 6.7698 98.968  5.9550 13.41287       9.016216  
1 1 1 13  -14 2  o 72.455  3.0780 50.921  4.3244  61.953  7.2796  44.906  5.3756  78.216  4.6536 66.695  4.0300 11.52052       6.156000  
1 1 1 13  -14 3  o 24.927  1.2964 0.0000  0.0000  ?       ?       6.2198  0.6463  ?       ?      24.927  1.2964 ?              ?         
1 1 1 13  -14 4  o 24.731  0.8913 5.8733  0.4293  7.2434  0.7137  5.0963  0.5374  26.897  1.3266 22.564  1.1908 4.333311       1.782691  
1 1 1 13  -14 5  o 73.952  2.2042 54.851  3.2483  57.997  4.8484  52.288  4.3755  75.853  3.1960 72.051  3.0364 3.801872       4.408397  
1 1 1 13  -14 6  o 48.382  1.4684 23.264  1.4108  25.421  2.1571  21.652  1.8650  50.316  2.1435 46.449  2.0076 3.867794       2.936865  
1 1 1 13  -14 7  o 73.260  3.1178 54.340  4.5426  58.056  6.8730  51.457  6.0533  75.423  4.5563 71.098  4.2570 4.324974       6.235580  
1 1 1 13  -14 8  o 63.623  2.7498 32.702  2.9012  58.153  6.8633  27.164  3.2013  75.398  4.5514 51.847  3.0873 23.55170       5.499674  
1 1 1 13  -14 9  o 65.034  1.9431 42.615  2.5227  44.421  3.7057  41.055  3.4440  66.304  2.7945 63.764  2.7005 2.539913       3.886126  
1 1 1 13  -14 11 o 27.662  0.8976 7.6663  0.4959  7.4925  0.6812  7.8624  0.7234  27.330  1.2463 27.993  1.2920 -0.6633148     1.795180  
1 1 1 13  -14 13 o 26.500  0.8528 7.0512  0.4504  7.0324  0.6121  7.0735  0.6653  26.466  1.1563 26.534  1.2537 -0.6792450E-01 1.705520  
1 1 1 13  -14 14 o 13.241  0.5535 1.7589  0.1464  1.7978  0.2032  1.7170  0.2110  13.394  0.7587 13.088  0.8063 0.3063936      1.107078  
1 1 1 13  -14 15 o 14.346  3.3925 2.2493  0.9593  2.2493  0.9593  ?       ?       14.346  3.3925 ?       ?      ?              ?         
1 1 1 13  -14 16 o 24.096  1.7980 0.0000  0.0000  ?       ?       5.9081  0.8665  ?       ?      24.096  1.7980 ?              ?         
1 1 1 13  -14 17 o 31.131  0.9981 9.8002  0.6197  10.057  0.9158  9.5830  0.8417  31.494  1.4539 30.767  1.3678 0.7271023      1.996174  
1 1 1 13  -14 18 o 16.696  1.0198 0.0000  0.0000  ?       ?       2.8108  0.3405  ?       ?      16.696  1.0198 ?              ?         
1 1 1 13  -14 19 o 11.048  0.5546 1.2111  0.1216  1.0374  0.1623  1.4339  0.1838  10.155  0.7990 11.941  0.7695 -1.786558      1.109267  
1 1 1 13  -14 20 o 5.1277  1.3974 0.2777  0.1472  0.2777  0.1472  ?       ?       5.1277  1.3974 ?       ?      ?              ?         
1 1 1 13  -13 0  o 86.041  3.6496 73.996  6.2046  82.857  9.7298  67.923  8.0549  90.252  5.3904 81.830  4.9217 8.421669       7.299295  
1 1 1 13  -13 1  o 31.606  1.0740 9.8224  0.6710  11.197  1.0513  8.8774  0.8717  33.437  1.5720 29.776  1.4638 3.660931       2.148031  
1 1 1 13  -13 2  o 88.331  2.6308 78.315  4.6301  82.623  6.9168  74.817  6.2325  90.501  3.8214 86.160  3.6168 4.341835       5.261581  
1 1 1 13  -13 3  o 46.288  1.4101 21.258  1.2950  23.153  1.9886  19.863  1.7064  48.057  2.0690 44.520  1.9165 3.536812       2.820232  
1 1 1 13  -13 4  o 39.688  1.2329 15.776  0.9784  15.883  1.4019  15.675  1.3661  39.818  1.7604 39.558  1.7267 0.2597618      2.465812  
1 1 1 13  -13 5  o 65.253  2.7607 42.336  3.5569  46.915  5.5886  39.218  4.6116  68.144  4.1006 62.363  3.6974 5.780476       5.521357  
1 1 1 13  -13 6  o 95.500  4.0690 93.181  7.7568  96.734  11.400  90.118  10.585  97.147  5.8673 93.853  5.6391 3.293449       8.137912  
1 1 1 13  -13 7  o 73.123  2.1776 53.305  3.1570  58.372  4.8664  49.623  4.1484  76.067  3.1988 70.180  2.9556 5.887115       4.355176  
1 1 1 13  -13 8  o 42.115  1.2839 17.583  1.0721  19.379  1.6525  16.277  1.4090  43.945  1.8801 40.284  1.7488 3.660927       2.567731  
1 1 1 13  -13 10 o 56.522  1.6997 31.722  1.8999  35.422  2.9673  29.151  2.4734  59.254  2.5039 53.790  2.2991 5.463387       3.399316  
1 1 1 13  -13 11 o 11.500  1.3162 1.7516  0.2342  0.6946  0.4356  2.1814  0.2778  8.2422  2.4584 14.758  0.9411 -6.515779      2.632400  
1 1 1 13  -13 13 o 17.716  1.1825 3.1509  0.4190  3.1509  0.4190  ?       ?       17.716  1.1825 ?       ?      ?              ?         
1 1 1 13  -13 14 o 14.809  1.9441 2.0767  0.5009  2.7810  1.0109  1.8475  0.5767  16.129  3.2479 13.489  2.1376 2.639530       3.888187  
1 1 1 13  -13 15 o 27.611  0.9408 7.6798  0.5184  7.0199  0.7247  8.3713  0.7419  26.390  1.3731 28.832  1.2865 -2.442427      1.881622  
1 1 1 13  -13 16 o 15.374  0.9010 2.3728  0.2770  2.3728  0.2770  ?       ?       15.374  0.9010 ?       ?      ?              ?         
1 1 1 13  -13 17 o 28.413  1.2092 8.1262  0.6806  7.5442  0.8915  8.9392  1.0537  27.231  1.6369 29.596  1.7801 -2.364611      2.418321  
1 1 1 13  -13 18 o 23.499  0.7570 5.5472  0.3551  5.1701  0.4849  5.9832  0.5213  22.641  1.0709 24.357  1.0702 -1.715641      1.513964  
1 1 1 13  -12 0  o 94.505  2.8264 89.955  5.3365  87.431  7.3436  92.780  7.7683  93.113  3.9434 95.897  4.0503 -2.784096      5.652896  
1 1 1 13  -12 1  o 56.530  1.7326 31.955  1.9555  30.190  2.6720  33.990  2.8696  54.856  2.4355 58.204  2.4651 -3.348022      3.465293  
1 1 1 13  -12 2  o 89.267  3.3060 78.913  5.3992  85.035  10.053  76.431  6.4009  91.440  5.4968 87.095  3.6747 4.345520       6.611952  
1 1 1 13  -12 3  o 57.619  2.1741 31.801  2.2127  36.789  4.4373  30.150  2.5528  60.417  3.6723 54.822  2.3282 5.594387       4.348119  
1 1 1 13  -12 4  o 86.580  3.6701 75.625  6.3167  81.001  9.5846  71.497  8.3986  89.232  5.3706 83.928  5.0035 5.303757       7.340188  
1 1 1 13  -12 5  o 98.905  2.9452 98.430  5.8070  103.396 8.6395  94.338  7.8429  101.146 4.2708 96.664  4.0568 4.481972       5.890457  
1 1 1 13  -12 6  o 94.959  2.8306 89.721  5.3128  99.439  8.3120  83.009  6.9082  99.200  4.1895 90.717  3.8075 8.482689       5.661219  
1 1 1 13  -12 7  o 35.351  1.1763 10.739  0.7336  16.571  1.5450  9.0413  0.8335  40.654  1.9002 30.048  1.3870 10.60645       2.352546  
1 1 1 13  -12 8  f 53.013  1.6143 28.052  1.7003  29.742  2.5849  26.763  2.2574  54.401  2.3758 51.625  2.1863 2.776337       3.228655  
1 1 1 13  -12 10 o 2.1214  1.0567 0.0000  0.0000  ?       ?       -0.4665 0.1791  ?       ?      2.1214  1.0567 ?              ?         
1 1 1 13  -12 11 o 45.576  1.3956 20.479  1.2496  23.117  2.0046  18.801  1.5981  47.911  2.0920 43.241  1.8479 4.669899       2.791253  
1 1 1 13  -12 12 o 29.944  1.5268 9.0579  0.9087  8.9553  1.3586  9.1409  1.2223  29.775  2.2815 30.113  2.0295 -0.3385220     3.053547  
1 1 1 13  -12 13 o 31.903  1.0205 9.6987  0.6233  12.091  1.0882  8.5305  0.7604  34.663  1.5697 29.144  1.3046 5.519503       2.041081  
1 1 1 13  -12 14 o 32.466  1.0329 10.575  0.6696  9.9079  0.9176  11.335  0.9792  31.374  1.4624 33.558  1.4590 -2.183550      2.065729  
1 1 1 13  -12 15 o 14.406  0.8838 0.0000  0.0000  ?       ?       2.0815  0.2546  ?       ?      14.406  0.8838 ?              ?         
1 1 1 13  -12 16 o 39.306  1.2019 15.303  0.9296  13.781  1.1918  17.669  1.4854  36.892  1.6152 41.719  1.7803 -4.826878      2.403821  
1 1 1 13  -12 17 o 19.517  0.6415 3.8310  0.2502  3.7171  0.3563  3.9419  0.3515  19.229  0.9265 19.806  0.8874 -0.5772629     1.282952  
1 1 1 13  -11 0  o 99.541  2.9624 99.962  5.8976  100.041 8.3661  99.884  8.3151  99.578  4.2008 99.505  4.1782 0.7336426E-01  5.924881  
1 1 1 13  -11 1  f 103.998 3.0967 109.094 6.4346  112.003 9.3521  106.479 8.8670  105.299 4.4407 102.698 4.3170 2.601013       6.193311  
1 1 1 13  -11 2  f 134.700 5.7975 185.528 15.461  204.117 23.994  172.329 20.218  140.191 8.5575 129.208 7.8238 10.98343       11.59497  
1 1 1 13  -11 3  o 49.662  1.8732 24.389  1.7060  25.680  3.1497  23.853  2.0295  50.542  3.1159 48.782  2.0802 1.760044       3.746446  
1 1 1 13  -11 4  o 147.930 4.4459 221.972 13.069  239.180 19.881  208.876 17.344  152.824 6.5045 143.036 6.0627 9.788132       8.891826  
1 1 1 13  -11 5  o 78.062  2.3250 60.881  3.6077  65.278  5.4764  57.510  4.7953  80.516  3.4008 75.608  3.1712 4.908302       4.649941  
1 1 1 13  -11 6  o 59.669  1.8134 34.982  2.1228  39.562  3.4221  32.117  2.7065  62.762  2.7263 56.577  2.3918 6.184566       3.626750  
1 1 1 13  -11 7  o 43.515  1.8969 0.0000  0.0000  ?       ?       18.978  1.6509  ?       ?      43.515  1.8969 ?              ?         
1 1 1 13  -11 8  o 64.878  1.9542 42.020  2.5185  44.996  3.8372  39.768  3.3382  66.866  2.8693 62.891  2.6539 3.975540       3.908478  
1 1 1 13  -11 9  o 43.361  1.3432 18.691  1.1533  20.063  1.7835  17.705  1.5120  44.708  1.9946 42.013  1.7995 2.694794       2.686340  
1 1 1 13  -11 10 o 42.637  2.7589 18.330  2.3526  18.330  2.3526  ?       ?       42.637  2.7589 ?       ?      ?              ?         
1 1 1 13  -11 11 o 36.898  1.6901 13.199  1.2056  15.765  2.0428  11.827  1.4934  39.519  2.5845 34.277  2.1784 5.242546       3.380103  
1 1 1 13  -11 12 o 29.976  0.9696 8.8441  0.5700  9.8694  0.9184  8.2019  0.7269  31.355  1.4646 28.597  1.2709 2.757610       1.939133  
1 1 1 13  -11 13 o 25.044  1.1269 0.0000  0.0000  ?       ?       6.2908  0.5644  ?       ?      25.044  1.1269 ?              ?         
1 1 1 13  -11 14 f 9.1765  0.6216 0.8689  0.1089  0.7524  0.1763  0.9407  0.1384  8.6611  1.0177 9.6918  0.7142 -1.030732      1.243292  
1 1 1 13  -11 15 o 6.2739  0.5794 0.4312  0.0635  0.2196  0.0907  0.6345  0.0889  4.5868  1.0154 7.9610  0.5583 -3.374146      1.158793  
1 1 1 13  -11 16 o 16.988  0.5666 2.8956  0.1924  2.8650  0.2760  2.9246  0.2683  16.900  0.8167 17.077  0.7856 -0.1768112     1.133222  
1 1 1 13  -10 0  f 47.632  1.4886 22.719  1.4174  21.769  1.9785  23.721  2.0317  46.609  2.1224 48.655  2.0878 -2.046139      2.977180  
1 1 1 13  -10 1  f 81.525  3.4413 66.444  5.5575  72.619  8.6003  62.018  7.2820  84.700  5.0770 78.350  4.6471 6.349281       6.882661  
1 1 1 13  -10 2  o 82.011  2.4440 66.654  3.9590  73.873  6.2109  61.713  5.1383  85.672  3.6248 78.349  3.2791 7.322151       4.887908  
1 1 1 13  -10 3  o 84.231  2.5073 71.116  4.2094  74.807  6.2716  68.090  5.6784  86.197  3.6380 82.264  3.4513 3.932716       5.014606  
1 1 1 13  -10 4  o 57.131  1.7242 32.335  1.9486  35.433  3.0344  30.161  2.5421  59.422  2.5533 54.839  2.3177 4.582294       3.448349  
1 1 1 13  -10 5  o 111.098 3.3126 124.840 7.3540  128.030 10.672  121.956 10.148  112.430 4.7463 109.767 4.6224 2.663284       6.625211  
1 1 1 13  -10 6  o 82.257  2.4554 67.479  4.0058  73.214  6.1585  63.272  5.2740  85.232  3.6128 79.281  3.3261 5.950989       4.910716  
1 1 1 13  -10 7  o 76.979  2.2948 59.024  3.5033  64.075  5.3891  55.327  4.6104  79.783  3.3773 74.175  3.1078 5.608467       4.589620  
1 1 1 13  -10 8  o 58.787  1.7608 34.700  2.0696  34.858  2.9666  34.551  2.8886  58.914  2.5177 58.660  2.4621 0.2543678      3.521507  
1 1 1 13  -10 9  o 41.197  1.8370 17.072  1.5121  17.064  2.1880  17.080  2.0920  41.182  2.6565 41.212  2.5381 -0.3040695E-01 3.674062  
1 1 1 13  -10 10 o 57.485  2.0978 33.806  2.3326  35.333  2.9845  31.408  3.7394  59.249  2.5186 55.721  3.3555 3.527737       4.195571  
1 1 1 13  -10 11 o 40.765  1.2475 16.671  1.0155  16.881  1.4817  16.486  1.3945  41.002  1.8069 40.528  1.7204 0.4737892      2.494941  
1 1 1 13  -10 12 o 60.577  1.8101 36.969  2.1859  38.812  3.2512  35.449  2.9529  61.932  2.6249 59.221  2.4931 2.710415       3.620158  
1 1 1 13  -10 13 o 38.576  1.6355 14.274  1.2089  17.806  2.1057  12.537  1.4764  41.911  2.5121 35.241  2.0948 6.669933       3.270908  
1 1 1 13  -10 14 o 28.935  0.8824 8.3309  0.5062  8.9797  0.7793  7.8574  0.6657  29.895  1.3034 27.975  1.1899 1.919416       1.764823  
1 1 1 13  -10 15 o 16.413  0.5300 2.6984  0.1739  2.5820  0.2439  2.8188  0.2480  16.052  0.7598 16.773  0.7392 -0.7207413     1.060050  
1 1 1 13  -9  0  o 64.794  2.7353 42.209  3.5414  43.010  5.1384  41.485  4.8875  65.372  3.9302 64.215  3.8056 1.156448       5.470684  
1 1 1 13  -9  1  o 124.422 3.7037 156.536 9.2115  153.206 12.775  160.143 13.295  123.058 5.1906 125.787 5.2847 -2.728653      7.407405  
1 1 1 13  -9  2  o 76.431  2.2789 58.540  3.4751  60.820  5.1320  56.609  4.7225  77.793  3.2985 75.068  3.1455 2.724731       4.557885  
1 1 1 13  -9  3  o 126.649 3.7743 162.592 9.5579  164.517 13.699  160.766 13.342  127.366 5.3778 125.932 5.2972 1.434105       7.548632  
1 1 1 13  -9  4  o 36.158  1.1681 12.765  0.8209  14.450  1.3616  11.803  1.0288  37.981  1.7925 34.336  1.4982 3.645435       2.336174  
1 1 1 13  -9  5  o 85.344  2.5404 73.111  4.3245  76.469  6.4038  70.297  5.8633  87.126  3.6751 83.563  3.5083 3.562927       5.080767  
1 1 1 13  -9  6  o 147.942 4.4464 223.952 13.156  224.487 18.671  223.425 18.540  148.109 6.3032 147.775 6.2730 0.3346100      8.892733  
1 1 1 13  -9  7  o 47.399  1.4384 22.125  1.3420  24.696  2.1356  20.447  1.7252  49.627  2.1516 45.170  1.9096 4.456902       2.876851  
1 1 1 13  -9  8  o 62.365  2.6450 38.746  3.2662  42.566  5.0674  36.031  4.2719  64.939  3.9017 59.791  3.5724 5.147594       5.290067  
1 1 1 13  -9  9  o 40.315  1.2436 15.948  0.9828  17.988  1.5882  14.683  1.2511  42.352  1.8749 38.277  1.6342 4.075695       2.487187  
1 1 1 13  -9  10 o 17.686  1.3991 3.1339  0.4949  3.1339  0.4949  ?       ?       17.686  1.3991 ?       ?      ?              ?         
1 1 1 13  -9  11 o 53.027  1.5846 28.188  1.6757  29.506  2.4860  27.091  2.2684  54.151  2.2955 51.903  2.1852 2.247803       3.169275  
1 1 1 13  -9  12 o 26.690  1.1637 6.9400  0.6034  8.0485  1.0053  6.3155  0.7545  28.296  1.7763 25.084  1.5040 3.212269       2.327497  
1 1 1 13  -9  13 o 38.616  1.1656 14.819  0.8929  13.692  1.1749  16.360  1.3738  36.906  1.5917 40.327  1.7033 -3.420925      2.331294  
1 1 1 13  -9  14 o 6.1804  0.5288 0.0000  0.0000  ?       ?       0.3823  0.0654  ?       ?      6.1804  0.5288 ?              ?         
1 1 1 13  -8  0  o 150.818 6.3681 231.029 19.208  231.029 19.208  ?       ?       150.818 6.3681 ?       ?      ?              ?         
1 1 1 13  -8  1  o 164.010 4.9096 273.781 16.085  265.894 22.096  282.671 23.459  161.548 6.8389 166.472 7.0459 -4.923920      9.819151  
1 1 1 13  -8  2  o 50.596  1.5309 25.646  1.5483  25.769  2.2305  25.532  2.1509  50.711  2.1992 50.480  2.1304 0.2302170      3.061891  
1 1 1 13  -8  3  o 133.660 3.9825 181.277 10.646  180.796 15.028  181.761 15.084  133.483 5.6291 133.837 5.6351 -0.3539581     7.964965  
1 1 1 13  -8  4  o 52.112  1.5795 27.063  1.6363  28.635  2.4794  25.850  2.1779  53.440  2.3198 50.784  2.1443 2.655205       3.159028  
1 1 1 13  -8  5  o 77.509  2.3055 60.280  3.5670  62.481  5.2437  58.385  4.8662  78.814  3.3267 76.204  3.1929 2.609703       4.611008  
1 1 1 13  -8  6  o 70.551  2.0983 50.018  2.9605  49.464  4.1549  50.589  4.2193  70.155  2.9612 70.947  2.9736 -0.7918320     4.196531  
1 1 1 13  -8  7  o 64.167  2.7147 41.536  3.4838  41.662  4.9512  41.412  4.9028  64.262  3.8524 64.072  3.8260 0.1893311      5.429483  
1 1 1 13  -8  8  o 48.868  1.4701 23.599  1.4188  26.050  2.2264  21.923  1.8412  50.967  2.1841 46.769  1.9684 4.198952       2.940191  
1 1 1 13  -8  9  o 53.448  1.6009 28.256  1.6903  31.318  2.6510  26.158  2.1941  55.842  2.3736 51.054  2.1488 4.787621       3.201773  
1 1 1 13  -8  10 o 40.521  1.2294 16.397  0.9917  17.163  1.4886  15.785  1.3298  41.365  1.7994 39.677  1.6757 1.687214       2.458843  
1 1 1 13  -8  11 o 40.729  1.7738 11.988  1.0983  25.228  3.0109  9.9557  1.1795  49.968  3.0129 31.489  1.8729 18.47853       3.547538  
1 1 1 13  -8  12 o 28.602  0.8781 8.1889  0.5011  8.3716  0.7378  8.0324  0.6829  28.896  1.2766 28.308  1.2061 0.5874138      1.756245  
1 1 1 13  -8  14 o 22.671  1.3443 5.1650  0.6095  5.1650  0.6095  ?       ?       22.671  1.3443 ?       ?      ?              ?         
1 1 1 13  -7  0  o 128.537 5.4009 167.010 13.884  167.010 13.884  ?       ?       128.537 5.4009 ?       ?      ?              ?         
1 1 1 13  -7  1  o 20.505  0.9755 4.3610  0.3856  3.4083  0.5854  5.0913  0.5125  18.453  1.5862 22.558  1.1359 -4.105707      1.950933  
1 1 1 13  -7  2  o 151.083 4.5095 231.610 13.606  224.371 18.644  239.857 19.901  148.603 6.2732 153.564 6.4798 -4.961456      9.018954  
1 1 1 13  -7  3  o 74.563  2.2226 55.805  3.3119  56.692  4.7937  54.995  4.5809  75.124  3.1905 74.001  3.0951 1.123100       4.445145  
1 1 1 13  -7  4  o 96.023  2.8500 92.853  5.4698  90.775  7.5750  95.116  7.9067  94.909  3.9907 97.138  4.0698 -2.228363      5.699904  
1 1 1 13  -7  5  o 129.016 3.8508 168.805 9.9263  164.273 13.673  173.856 14.434  127.213 5.3739 130.818 5.5168 -3.605431      7.701562  
1 1 1 13  -7  6  o 49.560  1.8302 24.762  1.7147  24.316  2.9399  24.992  2.1109  49.189  2.9884 49.930  2.1139 -0.7407455     3.660449  
1 1 1 13  -7  7  f 115.795 4.2774 136.061 9.2374  134.357 11.176  139.735 16.410  115.101 4.8550 116.488 7.0436 -1.387177      8.554735  
1 1 1 13  -7  8  o 74.547  2.2101 55.882  3.2949  55.385  4.6264  56.394  4.6937  74.211  3.1171 74.882  3.1340 -0.6707458     4.420215  
1 1 1 13  -7  9  o 65.869  1.9592 43.530  2.5756  45.195  3.7930  42.105  3.5085  67.027  2.8294 64.711  2.7109 2.315872       3.918486  
1 1 1 13  -7  10 o 48.381  2.0590 22.450  1.9111  27.665  3.3151  19.855  2.3389  52.349  3.1663 44.413  2.6331 7.935829       4.118094  
1 1 1 13  -7  11 o 29.670  0.9202 8.8101  0.5445  8.9494  0.8038  8.6921  0.7401  29.885  1.3449 29.456  1.2563 0.4288616      1.840382  
1 1 1 13  -7  12 o 27.978  0.8505 7.7886  0.4724  8.2983  0.7212  7.4056  0.6252  28.771  1.2534 27.185  1.1499 1.586025       1.700936  
1 1 1 13  -7  13 o 49.148  1.4561 24.358  1.4310  24.619  2.0457  24.108  2.0026  49.404  2.0704 48.893  2.0479 0.5105820      2.912121  
1 1 1 13  -6  0  o 119.599 4.4214 140.882 9.5821  135.458 11.267  155.064 18.217  115.890 4.8609 123.308 7.3868 -7.418373      8.842705  
1 1 1 13  -6  1  o 141.577 4.2122 202.708 11.909  196.264 16.303  210.078 17.437  139.202 5.8559 143.953 6.0564 -4.751541      8.424438  
1 1 1 13  -6  2  o 56.524  1.6911 31.942  1.9075  33.169  2.8111  30.896  2.5968  57.524  2.4434 55.524  2.3385 2.000359       3.382144  
1 1 1 13  -6  3  o 80.876  2.4024 65.592  3.8802  63.219  5.3130  68.304  5.6801  79.318  3.3492 82.435  3.4452 -3.116829      4.804831  
1 1 1 13  -6  4  o 179.939 5.4352 332.909 19.560  331.107 27.532  334.746 27.793  179.457 7.6709 180.420 7.7023 -0.9633484     10.87050  
1 1 1 13  -6  5  o 105.794 3.1407 112.782 6.6320  108.795 9.0421  117.425 9.7568  103.796 4.3557 107.792 4.5257 -3.996506      6.281311  
1 1 1 13  -6  6  o 58.059  2.4525 33.889  2.8452  32.941  3.9226  34.942  4.1332  57.208  3.4284 58.911  3.5080 -1.702816      4.905056  
1 1 1 13  -6  7  o 58.250  1.7329 34.032  2.0177  34.663  2.9125  33.449  2.7978  58.767  2.4780 57.734  2.4230 1.033203       3.465770  
1 1 1 13  -6  8  o 82.441  2.4427 68.409  4.0261  69.439  5.7847  67.441  5.6071  83.038  3.4832 81.843  3.4255 1.194153       4.885313  
1 1 1 13  -6  9  o 32.015  0.9905 10.132  0.6258  11.056  0.9834  9.5031  0.8113  33.223  1.4800 30.807  1.3167 2.415800       1.980962  
1 1 1 13  -6  10 f 30.677  1.3632 8.8463  0.7854  11.198  1.4353  7.8411  0.9383  33.390  2.1492 27.965  1.6776 5.425678       2.726484  
1 1 1 13  -6  11 o 25.767  0.8113 6.6129  0.4143  6.9108  0.6356  6.3929  0.5463  26.266  1.2099 25.267  1.0811 0.9991531      1.622534  
1 1 1 13  -6  12 f 55.766  1.6659 31.250  1.8509  32.805  2.7642  29.986  2.4920  57.003  2.4246 54.528  2.2851 2.475357       3.331723  
1 1 1 13  -5  0  o 96.351  2.8754 93.385  5.5403  93.284  7.7745  93.489  7.8975  96.302  4.0365 96.400  4.0962 -0.9756470E-01 5.750823  
1 1 1 13  -5  1  o 63.129  1.8961 39.890  2.3903  38.779  3.2741  41.158  3.4978  62.193  2.6322 64.066  2.7298 -1.873543      3.792166  
1 1 1 13  -5  2  o 85.901  2.5499 74.125  4.3789  75.576  6.3042  72.772  6.0869  86.710  3.6353 85.093  3.5766 1.617027       5.099729  
1 1 1 13  -5  3  o 167.874 5.0365 287.934 16.908  290.790 24.142  285.184 23.687  168.674 7.1564 167.074 7.0888 1.600098       10.07302  
1 1 1 13  -5  4  o 132.441 3.9505 177.963 10.462  175.475 14.601  180.587 14.997  131.502 5.5517 133.379 5.6219 -1.877350      7.901053  
1 1 1 13  -5  5  o 40.321  1.5423 15.194  1.0783  18.548  2.2509  14.195  1.2284  42.991  2.6179 37.650  1.6314 5.340561       3.084614  
1 1 1 13  -5  6  o 17.378  1.0993 2.8731  0.3686  3.6063  0.6308  2.4930  0.4542  18.976  1.6622 15.780  1.4392 3.195705       2.198693  
1 1 1 13  -5  7  o 65.465  1.9382 43.044  2.5375  42.594  3.5623  43.509  3.6154  65.118  2.7353 65.812  2.7468 -0.6944351     3.876389  
1 1 1 13  -5  8  o 97.759  2.8992 96.510  5.6683  96.747  8.0439  96.277  7.9888  97.876  4.1092 97.642  4.0908 0.2336197      5.798357  
1 1 1 13  -5  9  o 45.418  1.3540 20.491  1.2201  22.187  1.8723  19.239  1.6086  47.031  1.9905 43.806  1.8361 3.224957       2.708041  
1 1 1 13  -5  10 o 11.110  1.3826 1.6900  0.1840  0.7623  0.5080  1.8300  0.1973  8.6967  2.6672 13.524  0.7296 -4.827508      2.765190  
1 1 1 13  -5  11 o 84.324  2.5233 72.167  4.2550  71.134  5.9602  73.240  6.0763  83.712  3.5600 84.936  3.5770 -1.224403      5.046608  
1 1 1 13  -5  12 o 27.452  0.8473 7.4661  0.4600  8.1261  0.7166  7.0034  0.6000  28.468  1.2586 26.435  1.1348 2.032942       1.694620  
1 1 1 13  -4  0  o 143.112 4.2611 207.471 12.196  208.551 17.345  206.416 17.152  143.474 6.0445 142.749 6.0076 0.7250366      8.522150  
1 1 1 13  -4  1  o 209.596 6.3343 452.404 26.550  456.491 37.916  448.472 37.188  210.492 9.0064 208.701 8.9095 1.791351       12.66867  
1 1 1 13  -4  2  o 113.135 3.3582 128.962 7.5900  125.590 10.440  132.743 11.054  111.583 4.6783 114.687 4.8191 -3.103577      6.716404  
1 1 1 13  -4  3  o 152.664 4.5648 237.228 13.934  233.857 19.423  240.802 20.000  151.568 6.4074 153.761 6.5036 -2.192978      9.129667  
1 1 1 13  -4  4  o 81.769  2.4312 66.991  3.9640  64.163  5.3614  70.401  5.8872  79.884  3.3558 83.654  3.5188 -3.770767      4.862402  
1 1 1 13  -4  5  o 78.545  2.8322 63.127  4.3123  58.210  6.8601  66.340  5.5447  75.889  4.5198 81.201  3.4142 -5.312111      5.664404  
1 1 1 13  -4  6  o 55.041  2.0043 30.459  2.0873  30.514  2.5672  30.351  3.5854  55.155  2.3272 54.926  3.2638 0.2290306      4.008543  
1 1 1 13  -4  7  o 90.558  2.6885 82.357  4.8525  86.852  7.2329  78.678  6.5436  92.775  3.8981 88.340  3.7037 4.434608       5.377003  
1 1 1 13  -4  8  o 45.947  1.3663 21.150  1.2552  20.736  1.7506  21.587  1.8007  45.485  1.9243 46.409  1.9400 -0.9239960     2.732502  
1 1 1 13  -4  9  o 30.837  1.1292 9.6640  0.6833  10.381  0.9049  8.7133  1.0424  32.193  1.4055 29.480  1.7679 2.712238       2.258486  
1 1 1 13  -4  10 o 118.645 4.5068 142.264 9.6556  156.839 18.411  136.734 11.340  121.759 7.5604 115.532 4.9078 6.226723       9.013672  
1 1 1 13  -4  11 o 8.9341  0.5364 0.0000  0.0000  ?       ?       0.7985  0.0959  ?       ?      8.9341  0.5364 ?              ?         
1 1 1 13  -4  12 o 26.628  0.8077 7.1011  0.4294  7.2026  0.6276  7.0117  0.5888  26.805  1.1707 26.451  1.1130 0.3544521      1.615317  
1 1 1 13  -3  0  o 139.140 4.1411 195.964 11.521  198.496 16.511  193.561 16.084  140.004 5.8966 138.276 5.8158 1.728012       8.282111  
1 1 1 13  -3  1  o 54.951  1.6531 30.151  1.8111  28.975  2.4489  31.570  2.6908  53.776  2.2769 56.126  2.3971 -2.349815      3.306152  
1 1 1 13  -3  2  o 54.013  1.6273 29.216  1.7566  28.721  2.4299  29.758  2.5425  53.535  2.2694 54.490  2.3330 -0.9546700     3.254679  
1 1 1 13  -3  3  o 55.005  1.6515 30.260  1.8129  29.328  2.4694  31.350  2.6699  54.092  2.2826 55.919  2.3873 -1.826965      3.302940  
1 1 1 13  -3  4  o 192.775 5.8650 384.167 22.603  391.996 32.548  376.874 31.413  194.619 8.3619 190.932 8.2264 3.687286       11.73003  
1 1 1 13  -3  5  o 78.347  2.8391 62.389  4.2523  60.251  7.0852  63.593  5.3162  77.186  4.5897 79.507  3.3432 -2.320854      5.678227  
1 1 1 13  -3  6  o 41.071  1.7333 16.854  1.4188  17.782  2.1154  16.095  1.9129  42.090  2.5129 40.052  2.3880 2.038216       3.466586  
1 1 1 13  -3  7  o 79.593  2.3600 63.744  3.7560  64.632  5.3810  62.900  5.2452  80.131  3.3576 79.055  3.3174 1.075157       4.720074  
1 1 1 13  -3  8  o 76.521  2.2713 58.850  3.4716  60.889  5.0682  57.047  4.7649  77.760  3.2589 75.282  3.1647 2.478333       4.542652  
1 1 1 13  -3  9  o 105.504 3.1723 113.010 6.6798  117.429 9.8333  109.224 9.1024  107.376 4.5789 103.632 4.3917 3.744080       6.344561  
1 1 1 13  -3  10 o 96.273  4.1420 96.051  7.9731  94.717  11.126  97.460  11.432  95.609  5.8183 96.937  5.8967 -1.328690      8.283909  
1 1 1 13  -3  11 o 55.423  1.6454 30.859  1.8192  32.244  2.6903  29.691  2.4693  56.556  2.3784 54.289  2.2742 2.266602       3.290729  
1 1 1 13  -3  12 o 24.479  0.7511 5.9988  0.3668  6.0906  0.5402  5.9203  0.4996  24.651  1.0956 24.308  1.0277 0.3437958      1.502151  
1 1 1 13  -3  13 o 18.462  0.7971 3.4190  0.2940  3.4313  0.4269  3.4079  0.4054  18.492  1.1542 18.432  1.0998 0.6026840E-01  1.594243  
1 1 1 13  -2  0  o 49.902  1.5070 24.940  1.5039  25.277  2.1460  24.614  2.1082  50.234  2.1360 49.570  2.1264 0.6636162      3.014035  
1 1 1 13  -2  1  o 37.271  1.1823 13.909  0.8811  14.102  1.2416  13.713  1.2507  37.533  1.6540 37.010  1.6897 0.5224686      2.364510  
1 1 1 13  -2  2  o 53.969  1.6202 29.192  1.7487  29.164  2.4652  29.220  2.4810  53.943  2.2850 53.994  2.2975 -0.5145645E-01 3.240340  
1 1 1 13  -2  3  o 39.211  1.2104 15.363  0.9481  16.080  1.3836  14.728  1.3017  40.072  1.7265 38.351  1.6971 1.720474       2.420885  
1 1 1 13  -2  4  o 67.659  2.0155 45.968  2.7273  46.220  3.8737  45.720  3.8404  67.842  2.8549 67.475  2.8458 0.3670044      4.031009  
1 1 1 13  -2  5  o 39.205  1.2053 15.395  0.9450  15.657  1.3396  15.135  1.3332  39.538  1.6941 38.873  1.7149 0.6653824      2.410511  
1 1 1 13  -2  6  o 61.867  2.5905 38.546  3.2029  39.492  4.6390  37.685  4.4276  62.585  3.7061 61.148  3.6204 1.437332       5.181016  
1 1 1 13  -2  7  o 46.915  1.4116 21.799  1.3137  24.077  2.0213  20.133  1.7286  49.008  2.0622 44.821  1.9283 4.186722       2.823297  
1 1 1 13  -2  8  o 12.720  0.6122 1.6207  0.1556  1.5456  0.2213  1.6940  0.2188  12.429  0.8903 13.012  0.8407 -0.5833960     1.224476  
1 1 1 13  -2  9  o 76.949  2.2926 59.551  3.5163  62.813  5.2379  56.875  4.7444  78.840  3.3218 75.058  3.1605 3.781845       4.585100  
1 1 1 13  -2  10 o 81.718  3.5055 68.602  5.7249  70.457  8.2938  66.915  7.9121  82.747  5.0115 80.689  4.9029 2.057816       7.010956  
1 1 1 13  -2  11 o 58.517  1.7454 34.531  2.0399  33.617  2.8000  35.566  2.9780  57.702  2.4262 59.331  2.5097 -1.629063      3.490711  
1 1 1 13  -2  12 o 26.290  0.8039 6.8822  0.4191  7.2853  0.6430  6.5847  0.5525  26.951  1.1930 25.630  1.0779 1.321756       1.607821  
1 1 1 13  -2  13 o 31.281  1.1194 9.9012  0.6915  8.0090  0.9665  11.885  0.9898  28.185  1.7146 34.376  1.4396 -6.191181      2.238823  
1 1 1 13  -1  0  o 49.089  1.4844 24.104  1.4560  24.929  2.1151  23.361  2.0074  49.885  2.1199 48.292  2.0784 1.593159       2.968826  
1 1 1 13  -1  1  o 39.093  1.2095 15.260  0.9432  14.771  1.2803  15.841  1.3948  38.410  1.6666 39.775  1.7533 -1.364742      2.419018  
1 1 1 13  -1  2  o 112.103 3.3421 126.402 7.4692  133.833 11.117  120.287 10.084  115.067 4.8306 109.138 4.6200 5.929031       6.684250  
1 1 1 13  -1  3  o 145.143 4.3450 214.368 12.598  220.773 18.351  208.659 17.327  147.151 6.2354 143.136 6.0527 4.014816       8.689909  
1 1 1 13  -1  4  o 23.372  1.1698 5.4667  0.5468  5.4667  0.5468  ?       ?       23.372  1.1698 ?       ?      ?              ?         
1 1 1 13  -1  5  o 45.638  1.3769 20.873  1.2565  20.791  1.7589  20.958  1.7957  45.547  1.9309 45.729  1.9634 -0.1811981     2.753768  
1 1 1 13  -1  6  o 52.727  1.9249 27.727  1.9038  28.488  3.3522  27.364  2.3130  53.219  3.1494 52.236  2.2140 0.9830399      3.849749  
1 1 1 13  -1  7  o 29.575  1.2471 8.6725  0.7316  9.4636  1.1247  8.0921  0.9633  30.730  1.8299 28.420  1.6947 2.309628       2.494119  
1 1 1 13  -1  8  o 66.334  1.9742 44.168  2.6133  46.128  3.8546  42.500  3.5552  67.683  2.8475 64.984  2.7354 2.698967       3.948495  
1 1 1 13  -1  9  o 83.919  2.4973 71.305  4.1900  72.501  6.0207  70.181  5.8347  84.593  3.5586 83.245  3.5045 1.347809       4.994575  
1 1 1 13  -1  10 o 89.186  2.6707 81.025  4.7627  82.129  6.8271  79.978  6.6474  89.766  3.8027 88.605  3.7511 1.161003       5.341498  
1 1 1 13  -1  11 o 63.396  2.7222 41.242  3.4503  42.130  4.9633  40.412  4.7996  64.046  3.8749 62.747  3.8245 1.298397       5.444404  
1 1 1 13  -1  12 o 11.523  0.7231 0.0000  0.0000  ?       ?       1.3295  0.1666  ?       ?      11.523  0.7231 ?              ?         
1 1 1 13  -1  13 f 21.327  1.5205 4.5801  0.6486  4.5801  0.6486  ?       ?       21.327  1.5205 ?       ?      ?              ?         
1 1 1 13  -1  14 o 24.444  0.9328 5.8186  0.4048  6.4470  0.7977  5.6006  0.4698  25.268  1.5786 23.620  0.9944 1.647932       1.865687  
1 1 1 13  0   0  o 65.424  1.9469 42.509  2.5283  46.377  3.8735  39.637  3.3372  67.984  2.8488 62.864  2.6543 5.119377       3.893715  
1 1 1 13  0   1  o 125.189 3.7300 158.542 9.3310  162.927 13.543  154.580 12.874  126.816 5.3397 123.563 5.2096 3.252899       7.460041  
1 1 1 13  0   2  o 127.456 3.7982 164.462 9.6676  170.385 14.147  159.271 13.242  129.576 5.4588 125.337 5.2827 4.239197       7.596395  
1 1 1 13  0   3  f 99.429  2.9554 99.681  5.8725  102.046 8.5094  97.530  8.1145  100.542 4.2317 98.315  4.1268 2.227005       5.910842  
1 1 1 13  0   4  o 69.965  2.0773 48.750  2.8868  52.854  4.4049  45.661  3.8220  72.511  3.0374 67.419  2.8345 5.091797       4.154535  
1 1 1 13  0   5  o 27.149  0.8950 7.3846  0.4853  7.5236  0.6726  7.2337  0.7009  27.417  1.2267 26.882  1.3036 0.5349312      1.789996  
1 1 1 13  0   6  o 16.306  0.6458 2.6610  0.2105  2.7075  0.2961  2.6135  0.2994  16.450  0.9000 16.162  0.9264 0.2883472      1.291538  
1 1 1 13  0   7  o 65.783  2.3941 43.609  2.9686  43.792  5.1457  43.518  3.6344  65.791  3.9106 65.776  2.7627 0.1502228E-01  4.788105  
1 1 1 13  0   8  o 44.576  1.8652 19.941  1.6588  20.855  2.4518  19.169  2.2525  45.509  2.6938 43.643  2.5806 1.866062       3.730425  
1 1 1 13  0   9  f 47.876  1.4381 23.023  1.3768  23.457  1.9692  22.607  1.9256  48.317  2.0378 47.435  2.0298 0.8825951      2.876192  
1 1 1 13  0   10 o 78.283  2.3418 62.332  3.6645  63.627  5.2872  61.134  5.0836  79.052  3.3441 77.515  3.2791 1.537148       4.683545  
1 1 1 13  0   11 o 18.300  0.6512 3.3219  0.2369  3.0688  0.3146  3.6534  0.3600  17.504  0.8986 19.096  0.9426 -1.592920      1.302349  
1 1 1 13  0   12 o 13.608  1.3314 1.4922  0.3147  0.9593  0.3620  3.1408  0.6367  9.5727  1.9584 17.644  1.8043 -8.071157      2.662893  
1 1 1 13  0   13 o 32.046  0.9907 10.335  0.6349  10.505  0.9089  10.173  0.8871  32.303  1.4069 31.790  1.3953 0.5128899      1.981459  
1 1 1 13  0   14 o 18.039  0.6766 3.2691  0.2440  3.2021  0.3483  3.3336  0.3419  17.856  0.9752 18.222  0.9381 -0.3658352     1.353191  
1 1 1 13  1   0  o 100.515 2.9825 101.785 5.9918  104.236 8.6640  99.538  8.2952  101.665 4.2611 99.365  4.1741 2.300346       5.964905  
1 1 1 13  1   1  o 130.279 3.8844 171.738 10.096  179.825 14.925  164.915 13.709  133.057 5.6084 127.502 5.3761 5.555466       7.768890  
1 1 1 13  1   2  o 116.357 3.4631 136.841 8.0467  141.661 11.781  132.627 11.017  118.248 4.9815 114.465 4.8122 3.783249       6.926278  
1 1 1 13  1   3  o 94.274  2.7967 89.506  5.2658  92.428  7.6939  86.931  7.2223  95.706  4.0196 92.843  3.8895 2.862785       5.593328  
1 1 1 13  1   4  o 19.426  0.7114 3.7727  0.2761  3.8489  0.4009  3.7039  0.3809  19.612  1.0221 19.240  0.9899 0.3725700      1.422881  
1 1 1 13  1   5  o 143.054 4.2928 208.657 12.265  215.697 17.918  202.449 16.825  145.273 6.1670 140.835 5.9732 4.437714       8.585514  
1 1 1 13  1   6  o 33.695  1.0349 11.262  0.6929  12.304  1.0559  10.474  0.9182  35.049  1.5063 32.341  1.4196 2.708767       2.069865  
1 1 1 13  1   7  o 85.645  2.5482 74.079  4.3587  76.633  6.3706  71.830  5.9765  87.015  3.6607 84.275  3.5458 2.739517       5.096429  
1 1 1 13  1   8  o 50.785  1.8366 26.241  1.7942  24.986  2.9367  26.988  2.2663  49.754  2.9512 51.817  2.1868 -2.063484      3.673156  
1 1 1 13  1   9  o 38.071  1.5990 14.318  1.1988  16.176  1.9064  13.102  1.5418  40.060  2.3795 36.081  2.1365 3.978867       3.197915  
1 1 1 13  1   10 o 32.633  1.0028 10.565  0.6495  11.689  0.9960  9.7328  0.8568  34.122  1.4595 31.143  1.3755 2.978884       2.005520  
1 1 1 13  1   11 o 60.858  1.8240 37.624  2.2193  38.260  3.1898  37.028  3.0898  61.349  2.5997 60.368  2.5591 0.9810028      3.647965  
1 1 1 13  1   12 o 33.813  1.0375 11.428  0.6983  12.310  1.0518  10.733  0.9337  34.966  1.5040 32.660  1.4294 2.306862       2.074915  
1 1 1 13  1   13 f 19.531  1.1319 3.8424  0.4338  3.7992  0.5602  3.9073  0.6856  19.412  1.4428 19.650  1.7446 -0.2374496     2.263887  
1 1 1 13  1   14 o 22.713  0.7746 5.1622  0.3507  5.5032  0.5231  4.8838  0.4726  23.389  1.1182 22.038  1.0723 1.350300       1.549274  
1 1 1 13  1   15 o 13.685  0.6246 1.7006  0.1576  2.3688  0.3025  1.4519  0.1846  15.343  0.9858 12.027  0.7673 3.316094       1.249235  
1 1 1 13  1   16 o 16.416  0.7387 2.7703  0.2298  2.5422  0.3845  2.8971  0.2866  15.857  1.2124 16.976  0.8442 -1.118568      1.477391  
1 1 1 13  2   0  o 126.384 5.4053 163.952 13.627  171.845 20.170  157.323 18.483  129.092 7.8121 123.676 7.4725 5.415718       10.81058  
1 1 1 13  2   1  o 38.517  1.1761 14.782  0.9031  15.778  1.3446  13.965  1.2189  39.691  1.6939 37.343  1.6320 2.348186       2.352198  
1 1 1 13  2   2  o 89.124  2.6463 80.060  4.7170  79.746  6.6569  80.377  6.6848  88.949  3.7420 89.300  3.7429 -0.3508911     5.292646  
1 1 1 13  2   3  o 29.727  0.9320 8.8464  0.5540  8.8636  0.7772  8.8285  0.7899  29.757  1.3059 29.697  1.3300 0.5958366E-01  1.863932  
1 1 1 13  2   4  o 88.611  2.6315 78.927  4.6528  82.270  6.8666  76.089  6.3266  90.325  3.8010 86.896  3.6403 3.429688       5.263069  
1 1 1 13  2   5  o 34.424  1.0576 11.817  0.7262  12.569  1.0757  11.187  0.9843  35.425  1.5183 33.422  1.4726 2.003056       2.115145  
1 1 1 13  2   6  o 80.208  2.3836 64.887  3.8202  66.796  5.5491  63.166  5.2671  81.319  3.4120 79.098  3.3295 2.221184       4.767272  
1 1 1 13  2   7  o 67.423  2.0024 45.815  2.6993  46.561  3.8787  45.115  3.7588  67.951  2.8540 66.896  2.8095 1.055214       4.004830  
1 1 1 13  2   8  o 29.147  0.9099 8.5078  0.5300  8.3821  0.7327  8.6457  0.7675  28.922  1.2667 29.372  1.3066 -0.4492683     1.819807  
1 1 1 13  2   9  o 57.164  1.7094 32.960  1.9519  33.983  2.8461  32.052  2.6821  57.991  2.4539 56.337  2.3804 1.653900       3.418744  
1 1 1 13  2   10 o 38.023  1.3910 14.752  1.0226  13.877  1.6475  15.301  1.3042  37.050  2.2233 38.997  1.6722 -1.946728      2.781927  
1 1 1 13  2   11 o 38.091  1.3906 14.787  1.0165  15.110  1.2780  14.232  1.6773  38.722  1.6502 37.459  2.2388 1.263020       2.781262  
1 1 1 13  2   12 o 14.389  0.8816 2.2597  0.2318  1.3199  0.3473  3.0141  0.3112  11.442  1.5178 17.336  0.8975 -5.894701      1.763293  
1 1 1 13  2   13 o 17.066  0.6826 2.9264  0.2312  2.9149  0.3488  2.9355  0.3088  17.031  1.0239 17.101  0.9030 -0.6937599E-01 1.365173  
1 1 1 13  2   15 o 25.291  1.2052 6.5279  0.6089  6.7568  0.8512  6.2881  0.8713  25.760  1.6521 24.822  1.7551 0.9381485      2.410366  
1 1 1 13  2   16 o 15.189  0.6593 2.2969  0.1973  2.4702  0.3112  2.1804  0.2551  15.656  0.9939 14.723  0.8665 0.9329720      1.318597  
1 1 1 13  2   17 o 21.523  0.7148 4.5971  0.3045  5.2642  0.4741  4.1286  0.3973  22.823  1.0386 20.223  0.9823 2.599873       1.429550  
1 1 1 13  3   0  o 21.362  1.1368 4.8461  0.4283  5.2153  0.5103  3.9662  0.7877  22.829  1.1176 19.894  1.9799 2.935356       2.273516  
1 1 1 13  3   1  o 44.235  1.9128 19.640  1.6918  20.113  2.4276  19.193  2.3590  44.752  2.7123 43.718  2.6980 1.034218       3.825675  
1 1 1 13  3   2  o 16.629  0.9274 2.7666  0.3084  2.7666  0.3084  ?       ?       16.629  0.9274 ?       ?      ?              ?         
1 1 1 13  3   3  f 145.441 4.3642 215.749 12.674  223.836 18.578  208.710 17.333  147.930 6.2792 142.953 6.0626 4.977432       8.728333  
1 1 1 13  3   4  o 20.423  0.6952 4.1678  0.2835  4.0729  0.3888  4.2758  0.4145  20.175  0.9635 20.671  1.0025 -0.4960003     1.390456  
1 1 1 13  3   5  o 52.661  1.5674 27.817  1.6495  28.604  2.3918  27.104  2.2779  53.368  2.2408 51.955  2.1922 1.413044       3.134848  
1 1 1 13  3   6  o 46.218  1.3913 21.381  1.2833  22.385  1.8911  20.524  1.7472  47.217  2.0026 45.218  1.9319 1.998592       2.782560  
1 1 1 13  3   7  o 35.406  1.0754 12.550  0.7607  13.019  1.1072  12.130  1.0469  36.031  1.5365 34.781  1.5050 1.250069       2.150762  
1 1 1 13  3   8  o 28.032  0.8809 7.6988  0.4864  8.9123  0.7743  6.9080  0.6251  29.812  1.2987 26.252  1.1905 3.559479       1.761812  
1 1 1 13  3   9  f 29.911  0.9214 8.9776  0.5512  9.0140  0.7794  8.9412  0.7796  29.971  1.3002 29.850  1.3059 0.1216850      1.842807  
1 1 1 13  3   10 o 29.069  0.9053 8.4427  0.5241  8.0240  0.7038  8.9641  0.7854  28.268  1.2449 29.871  1.3146 -1.603025      1.810541  
1 1 1 13  3   11 o 21.787  0.7319 4.7484  0.3184  4.5036  0.4351  5.0307  0.4671  21.185  1.0268 22.389  1.0432 -1.204287      1.463779  
1 1 1 13  3   12 o 31.993  1.3982 0.0000  0.0000  ?       ?       10.320  0.8947  ?       ?      31.993  1.3982 ?              ?         
1 1 1 13  3   13 o 9.8048  0.9023 1.0237  0.1644  0.7418  0.2453  1.2537  0.2215  8.4398  1.5077 11.170  0.9917 -2.730146      1.804571  
1 1 1 13  3   14 o 23.636  1.1488 5.6348  0.5431  5.6348  0.5431  ?       ?       23.636  1.1488 ?       ?      ?              ?         
1 1 1 13  3   15 o 10.105  0.9551 0.0000  0.0000  ?       ?       1.0285  0.1930  ?       ?      10.105  0.9551 ?              ?         
1 1 1 13  3   16 o 29.957  1.3700 9.2566  0.8193  9.8751  1.2029  8.7213  1.1190  30.882  1.9476 29.032  1.9272 1.849621       2.739916  
1 1 1 13  3   17 o 20.709  0.7321 4.2963  0.3007  4.6922  0.4628  4.0071  0.3956  21.516  1.0755 19.903  0.9938 1.613071       1.464299  
1 1 1 13  3   18 o 6.2331  0.8735 0.5912  0.1171  -0.1305 0.2405  0.8156  0.1341  3.4743  1.5798 8.9920  0.7458 -5.517704      1.747015  
1 1 1 13  4   0  o 20.518  0.7333 4.1480  0.2976  4.6447  0.4645  3.8019  0.3877  21.544  1.0780 19.493  0.9945 2.051376       1.466665  
1 1 1 13  4   1  o 55.546  1.6494 30.926  1.8313  31.688  2.6462  30.227  2.5369  56.200  2.3542 54.893  2.3108 1.307823       3.298809  
1 1 1 13  4   2  o 75.860  2.7371 58.941  4.0172  61.924  5.1499  54.305  6.4204  78.443  3.2826 73.278  4.3809 5.164742       5.474232  
1 1 1 13  4   3  o 18.206  1.2353 3.3183  0.4459  3.2949  0.5918  3.3490  0.6782  18.135  1.6316 18.278  1.8552 -0.1430950     2.470616  
1 1 1 13  4   4  o 40.339  1.4909 16.501  1.1498  15.757  1.9105  16.924  1.4398  39.594  2.4126 41.083  1.7523 -1.489643      2.981811  
1 1 1 13  4   5  o 29.606  0.9235 8.7400  0.5450  9.2598  0.8121  8.3140  0.7352  30.402  1.3355 28.810  1.2759 1.592077       1.847054  
1 1 1 13  4   6  o 35.458  1.0844 12.527  0.7658  13.470  1.1491  11.774  1.0270  36.648  1.5678 34.267  1.4985 2.380348       2.168797  
1 1 1 13  4   7  o 54.542  1.6250 30.002  1.7725  29.855  2.4917  30.154  2.5221  54.407  2.2898 54.676  2.3064 -0.2686996     3.250006  
1 1 1 13  4   8  o 18.841  0.9903 3.5569  0.3732  3.5569  0.3732  ?       ?       18.841  0.9903 ?       ?      ?              ?         
1 1 1 13  4   9  f 50.232  1.5062 25.525  1.5130  25.776  2.1630  25.283  2.1171  50.471  2.1428 49.993  2.1174 0.4780655      3.012479  
1 1 1 13  4   10 o 12.032  1.0027 1.4524  0.2413  1.4524  0.2413  ?       ?       12.032  1.0027 ?       ?      ?              ?         
1 1 1 13  4   11 o 31.329  0.9667 9.8713  0.6049  10.198  0.8837  9.5835  0.8297  31.812  1.3889 30.847  1.3449 0.9657421      1.933362  
1 1 1 13  4   12 o 15.773  0.6960 2.5139  0.2183  2.2970  0.3165  2.7105  0.3014  15.116  1.0471 16.430  0.9173 -1.314167      1.392023  
1 1 1 13  4   13 o 27.921  0.8969 7.8685  0.5001  7.9990  0.7296  7.7528  0.6868  28.133  1.2967 27.709  1.2393 0.4236908      1.793715  
1 1 1 13  4   14 o 5.4530  2.3012 0.0516  0.4305  0.0516  0.4305  ?       ?       5.4530  2.3012 ?       ?      ?              ?         
1 1 1 13  4   15 o 23.994  0.9462 5.8350  0.4399  5.8143  0.5568  5.8694  0.7176  23.981  1.1610 24.008  1.4944 -0.2713203E-01 1.892444  
1 1 1 13  4   16 o 15.275  0.7105 2.3710  0.2128  2.2860  0.3324  2.4300  0.2770  15.025  1.1061 15.525  0.8920 -0.5000181     1.420922  
1 1 1 13  4   17 o 14.850  0.7485 2.2671  0.2184  2.0714  0.3327  2.4154  0.2896  14.255  1.1669 15.445  0.9376 -1.190499      1.496938  
1 1 1 13  4   18 o 6.6445  1.2878 0.4557  0.2288  0.8778  0.2953  -0.1787 0.3620  9.0300  1.6974 4.2590  1.9371 4.771057       2.575581  
1 1 1 13  4   19 o 7.7379  0.9109 0.4430  0.1096  1.0028  0.2867  0.3471  0.1187  9.7532  1.4699 5.7226  1.0762 4.030615       1.821813  
1 1 1 13  5   0  o 24.908  0.8071 6.2032  0.4016  6.1011  0.5527  6.3174  0.5844  24.691  1.1193 25.125  1.1630 -0.4331589     1.614158  
1 1 1 13  5   1  o 50.104  1.4923 25.059  1.4902  26.531  2.2222  23.856  2.0090  51.432  2.1603 48.776  2.0594 2.655472       2.984619  
1 1 1 13  5   2  o 57.537  1.7095 33.176  1.9635  34.509  2.8849  32.025  2.6801  58.607  2.4613 56.467  2.3732 2.139835       3.419027  
1 1 1 13  5   3  o 93.745  2.7948 88.989  5.2331  91.976  7.6398  86.349  7.1827  95.204  4.0123 92.286  3.8916 2.918579       5.589547  
1 1 1 13  5   4  o 86.531  2.5798 75.820  4.4603  78.048  6.4825  73.817  6.1465  87.721  3.6950 85.341  3.6012 2.380661       5.159579  
1 1 1 13  5   5  o 18.886  1.1564 3.5792  0.4349  3.5862  0.5887  3.5708  0.6453  18.909  1.5567 18.863  1.7104 0.4627800E-01  2.312771  
1 1 1 13  5   6  o 37.620  1.6403 14.271  1.2339  14.603  1.7701  13.957  1.7209  38.045  2.3263 37.196  2.3132 0.8484268      3.280680  
1 1 1 13  5   7  o 42.429  1.5782 17.939  1.2377  18.806  2.2493  17.563  1.4823  43.079  2.6107 41.779  1.7739 1.299465       3.156373  
1 1 1 13  5   8  o 23.572  0.7645 5.5408  0.3590  5.9254  0.5374  5.2309  0.4824  24.304  1.1056 22.839  1.0561 1.465452       1.528985  
1 1 1 13  5   9  o 23.676  0.7706 5.5412  0.3611  6.2102  0.5620  5.0706  0.4713  24.872  1.1297 22.480  1.0483 2.391726       1.541170  
1 1 1 13  5   10 o 25.232  0.8396 6.3949  0.4235  6.1528  0.5889  6.6544  0.6095  24.738  1.1902 25.727  1.1846 -0.9893208     1.679282  
1 1 1 13  5   11 o 38.165  1.1642 14.730  0.8876  14.263  1.2204  15.253  1.2933  37.531  1.6259 38.799  1.6667 -1.267788      2.328356  
1 1 1 13  5   12 o 26.005  1.1772 0.0000  0.0000  ?       ?       6.8187  0.6123  ?       ?      26.005  1.1772 ?              ?         
1 1 1 13  5   13 o 18.310  0.9518 0.0000  0.0000  ?       ?       3.3731  0.3486  ?       ?      18.310  0.9518 ?              ?         
1 1 1 13  5   14 f 25.176  0.8422 6.3487  0.4202  6.8495  0.6478  5.9848  0.5522  26.012  1.2452 24.340  1.1343 1.672216       1.684381  
1 1 1 13  5   15 f 16.448  0.6905 2.7228  0.2242  2.7781  0.3475  2.6833  0.2935  16.579  1.0480 16.316  0.8993 0.2626266      1.380960  
1 1 1 13  5   16 o 22.715  1.0426 5.3253  0.4187  5.2586  0.8050  5.3500  0.4902  22.469  1.7914 22.961  1.0674 -0.4919376     2.085235  
1 1 1 13  5   17 o 12.448  0.8273 1.5829  0.2043  1.3293  0.2828  1.8596  0.2954  11.388  1.2415 13.507  1.0937 -2.118421      1.654555  
1 1 1 13  5   19 o 10.880  0.7784 1.2510  0.1637  1.1118  0.2583  1.3446  0.2117  10.309  1.2526 11.452  0.9243 -1.143730      1.556761  
1 1 1 13  6   0  o 15.598  1.0192 0.0000  0.0000  ?       ?       2.4349  0.3180  ?       ?      15.598  1.0192 ?              ?         
1 1 1 13  6   1  o 28.159  1.2497 7.9400  0.7038  7.9400  0.7038  ?       ?       28.159  1.2497 ?       ?      ?              ?         
1 1 1 13  6   2  o 69.823  2.0733 48.986  2.8873  51.470  4.2789  46.910  3.9124  71.430  2.9952 68.217  2.8676 3.212738       4.146561  
1 1 1 13  6   3  o 67.571  2.0064 46.039  2.7105  46.872  3.8975  45.260  3.7721  68.158  2.8592 66.984  2.8157 1.173447       4.012844  
1 1 1 13  6   4  o 25.949  0.8283 6.6874  0.4269  6.2831  0.5650  7.2248  0.6515  25.045  1.1281 26.853  1.2131 -1.807856      1.656534  
1 1 1 13  6   5  o 41.199  1.2359 17.062  1.0184  17.048  1.4367  17.076  1.4437  41.182  1.7443 41.215  1.7514 -0.3264618E-01 2.471863  
1 1 1 13  6   6  o 25.942  1.1536 6.7477  0.5985  6.7477  0.5985  ?       ?       25.942  1.1536 ?       ?      ?              ?         
1 1 1 13  6   7  o 25.661  0.8186 6.6057  0.4201  6.7385  0.5998  6.4779  0.5885  25.914  1.1573 25.408  1.1581 0.5061321      1.637250  
1 1 1 13  6   8  f 22.366  0.9836 4.9725  0.3968  4.8962  0.4673  5.1699  0.7511  22.090  1.0577 22.643  1.6586 -0.5531044     1.967146  
1 1 1 13  6   9  o 23.150  1.1350 5.4180  0.5248  5.5797  0.7306  5.2457  0.7543  23.514  1.5536 22.785  1.6551 0.7285938      2.270050  
1 1 1 13  6   10 o 55.063  2.4348 31.949  2.6765  33.256  3.9307  30.819  3.6547  56.057  3.5059 54.070  3.3796 1.987106       4.869669  
1 1 1 13  6   11 o 16.970  0.9585 0.0000  0.0000  ?       ?       2.8949  0.3253  ?       ?      16.970  0.9585 ?              ?         
1 1 1 13  6   12 f 49.831  1.5309 25.554  1.5237  24.672  2.0915  26.552  2.2244  48.936  2.1370 50.726  2.1925 -1.790764      3.061709  
1 1 1 13  6   13 o 9.2068  1.4325 0.8616  0.2638  0.8616  0.2638  ?       ?       9.2068  1.4325 ?       ?      ?              ?         
1 1 1 13  6   14 o 19.500  0.9820 0.0000  0.0000  ?       ?       3.8377  0.3830  ?       ?      19.500  0.9820 ?              ?         
1 1 1 13  6   15 o 10.393  0.8365 0.9558  0.1612  1.7176  0.2904  0.6162  0.1939  13.008  1.1161 7.7773  1.2464 5.230698       1.673062  
1 1 1 13  6   16 o 14.080  0.7174 1.8621  0.1905  2.4898  0.3470  1.5914  0.2279  15.628  1.1101 12.533  0.9090 3.094306       1.434791  
1 1 1 13  6   17 o 9.9983  1.4028 1.0350  0.2805  1.0350  0.2805  ?       ?       9.9983  1.4028 ?       ?      ?              ?         
1 1 1 13  6   18 o 14.287  0.7035 2.0726  0.1962  2.1978  0.3173  1.9950  0.2497  14.597  1.0869 13.977  0.8934 0.6205912      1.406902  
1 1 1 13  6   19 o 15.988  0.8325 2.4715  0.2554  2.0364  0.3118  3.3578  0.4450  14.031  1.1111 17.944  1.2400 -3.913363      1.664983  
1 1 1 13  6   20 o 11.347  0.8932 0.0000  0.0000  ?       ?       1.3223  0.2027  ?       ?      11.347  0.8932 ?              ?         
1 1 1 13  7   0  o 82.310  2.4487 68.444  4.0268  70.507  5.8575  66.595  5.5450  83.472  3.5087 81.148  3.4166 2.324005       4.897326  
1 1 1 13  7   1  o 97.513  4.1986 98.489  8.1780  101.655 11.932  95.685  11.230  98.933  6.0305 96.093  5.8436 2.840050       8.397292  
1 1 1 13  7   2  o 94.831  4.0937 93.547  7.7643  93.587  10.988  93.506  10.972  94.850  5.7925 94.813  5.7863 0.3693390E-01  8.187464  
1 1 1 13  7   3  o 50.372  1.8300 25.797  1.7600  26.212  2.1952  25.051  2.9448  51.020  2.1513 49.724  2.9611 1.296345       3.660060  
1 1 1 13  7   4  o 73.299  2.1955 54.580  3.2151  56.270  4.6785  53.068  4.4258  74.356  3.1460 72.242  3.0631 2.113289       4.390921  
1 1 1 13  7   5  f 32.539  0.9953 10.633  0.6477  10.679  0.9165  10.587  0.9155  32.610  1.4053 32.469  1.4098 0.1404991      1.990562  
1 1 1 13  7   6  o 47.723  1.4321 23.024  1.3669  22.935  1.9289  23.114  1.9373  47.630  2.0249 47.816  2.0257 -0.1858559     2.864259  
1 1 1 13  7   7  o 5.9800  0.8715 0.4453  0.1143  0.0069  0.1878  0.7035  0.1441  3.5820  1.5161 8.3781  0.8599 -4.796120      1.742976  
1 1 1 13  7   8  o 35.256  1.0766 12.505  0.7574  13.043  1.1180  12.048  1.0297  35.949  1.5550 34.563  1.4895 1.385384       2.153293  
1 1 1 13  7   9  o 48.840  1.4775 24.345  1.4431  24.162  2.0278  24.534  2.0543  48.656  2.0838 49.024  2.0952 -0.3675537     2.955016  
1 1 1 13  7   10 o 28.816  0.9139 8.3685  0.5255  8.5613  0.7737  8.2034  0.7160  29.117  1.3286 28.516  1.2553 0.6002674      1.827867  
1 1 1 13  7   11 o 39.159  1.2095 15.630  0.9472  15.352  1.3339  15.913  1.3453  38.805  1.7187 39.514  1.7023 -0.7095070     2.419065  
1 1 1 13  7   13 o 16.991  0.9631 2.9229  0.3247  2.8286  0.4299  3.0480  0.4954  16.689  1.2878 17.293  1.4323 -0.6039371     1.926115  
1 1 1 13  7   14 o 16.912  0.9721 2.8510  0.3225  2.5809  0.4107  3.2852  0.5209  15.914  1.2905 17.910  1.4541 -1.995524      1.944162  
1 1 1 13  7   15 o 15.163  0.9298 0.0000  0.0000  ?       ?       2.3295  0.2820  ?       ?      15.163  0.9298 ?              ?         
1 1 1 13  7   16 o 3.6389  1.0122 -0.1186 0.1507  -0.7272 0.2467  0.2440  0.1904  2.3443  1.1796 4.9335  1.6452 -2.589244      2.024368  
1 1 1 13  7   17 o 12.028  0.7713 1.4723  0.1794  1.5630  0.2975  1.4204  0.2249  12.274  1.2119 11.782  0.9543 0.4922276      1.542532  
1 1 1 13  7   18 f 7.3688  1.0398 0.6875  0.1633  0.1045  0.2541  1.0980  0.2132  4.4056  1.8057 10.332  1.0317 -5.926401      2.079685  
1 1 1 13  7   19 o 7.2964  1.1369 0.6034  0.1572  0.5664  0.2585  0.6250  0.1981  7.0141  1.8254 7.5787  1.3556 -0.5646400     2.273736  
1 1 1 13  7   20 o 17.182  2.0177 3.4046  0.6934  3.4046  0.6934  ?       ?       17.182  2.0177 ?       ?      ?              ?         
1 1 1 13  8   0  o 62.317  1.8528 39.028  2.3034  40.866  3.4062  37.479  3.1267  63.654  2.6755 60.980  2.5637 2.673317       3.705538  
1 1 1 13  8   1  o 90.402  2.7143 83.381  4.9045  85.304  7.0897  81.616  6.7919  91.381  3.8792 89.423  3.7976 1.958145       5.428592  
1 1 1 13  8   2  o 50.901  1.5202 26.075  1.5458  26.887  2.2527  25.352  2.1250  51.643  2.1810 50.158  2.1183 1.484436       3.040395  
1 1 1 13  8   3  o 23.662  1.1000 5.6122  0.5206  5.6122  0.5206  ?       ?       23.662  1.1000 ?       ?      ?              ?         
1 1 1 13  8   4  o 30.036  0.9229 9.0574  0.5544  9.1209  0.7884  8.9953  0.7796  30.140  1.3079 29.932  1.3023 0.2077293      1.845728  
1 1 1 13  8   5  o 4.8292  1.7446 0.1948  0.2166  0.1948  0.2166  ?       ?       4.8292  1.7446 ?       ?      ?              ?         
1 1 1 13  8   6  o 17.109  0.8311 2.6915  0.2636  3.6225  0.4984  2.3300  0.3106  18.979  1.3131 15.238  1.0192 3.740864       1.662205  
1 1 1 13  8   7  o 28.358  1.2322 7.9705  0.6860  9.0037  1.1029  7.3183  0.8762  29.804  1.8502 26.911  1.6279 2.893061       2.464402  
1 1 1 13  8   8  o 48.152  1.8207 23.364  1.6055  22.560  1.9052  25.333  2.9819  47.039  2.0251 49.265  3.0264 -2.226353      3.641426  
1 1 1 13  8   9  o 26.258  0.8474 6.9490  0.4449  6.7864  0.6224  7.1190  0.6363  25.944  1.1995 26.573  1.1973 -0.6286259     1.694728  
1 1 1 13  8   10 o 19.578  0.7324 3.8635  0.2847  3.8305  0.4278  3.8898  0.3815  19.494  1.0973 19.661  0.9702 -0.1671600     1.464733  
1 1 1 13  8   11 o 21.475  1.0259 0.0000  0.0000  ?       ?       4.6506  0.4406  ?       ?      21.475  1.0259 ?              ?         
1 1 1 13  8   12 o 22.640  1.0687 0.0000  0.0000  ?       ?       5.1795  0.4839  ?       ?      22.640  1.0687 ?              ?         
1 1 1 13  8   13 o 11.132  1.0584 0.0000  0.0000  ?       ?       1.2546  0.2356  ?       ?      11.132  1.0584 ?              ?         
1 1 1 13  8   14 o 11.399  0.7791 1.2138  0.1701  1.8389  0.2914  0.8910  0.2095  13.445  1.0838 9.3532  1.1197 4.091778       1.558298  
1 1 1 13  8   15 o 10.731  1.0216 0.0000  0.0000  ?       ?       1.1712  0.2193  ?       ?      10.731  1.0216 ?              ?         
1 1 1 13  8   16 o 7.8517  2.2055 0.0000  0.0000  ?       ?       0.7134  0.3606  ?       ?      7.8517  2.2055 ?              ?         
1 1 1 13  8   17 o 5.1353  1.4065 0.2163  0.2124  0.3205  0.2792  0.0731  0.3272  5.5793  1.9842 4.6913  1.9941 0.8879886      2.813096  
1 1 1 13  8   18 o 7.2751  1.0492 0.6516  0.1640  0.1327  0.2471  1.0601  0.2192  4.4488  1.7961 10.101  1.0851 -5.652736      2.098401  
1 1 1 13  8   20 o 5.8338  1.3031 0.4521  0.1971  -0.6168 0.5795  0.5919  0.2096  4.4108  2.1343 7.2567  1.4955 -2.845891      2.606106  
1 1 1 13  9   0  o 47.022  1.4059 22.260  1.3221  22.452  1.8819  22.073  1.8578  47.221  1.9927 46.823  1.9838 0.3982582      2.811813  
1 1 1 13  9   1  o 66.326  1.9825 44.498  2.6228  46.664  3.8833  42.681  3.5566  67.784  2.8645 64.868  2.7414 2.915688       3.964923  
1 1 1 13  9   2  o 28.879  0.9074 8.3079  0.5218  9.0457  0.7841  7.7215  0.6991  30.019  1.3061 27.738  1.2601 2.280560       1.814884  
1 1 1 13  9   3  o 65.289  1.9615 43.393  2.5566  45.099  3.7561  41.921  3.4896  66.457  2.8260 64.121  2.7211 2.335854       3.923096  
1 1 1 13  9   4  o 48.548  1.4564 23.867  1.4142  23.886  2.0026  23.849  1.9972  48.566  2.0617 48.530  2.0577 0.3594971E-01  2.912898  
1 1 1 13  9   5  o 30.740  0.9448 9.5082  0.5808  9.5837  0.8281  9.4351  0.8148  30.859  1.3417 30.621  1.3304 0.2384529      1.889508  
1 1 1 13  9   6  o 34.804  1.0592 12.227  0.7372  12.343  1.0538  12.115  1.0316  34.965  1.5070 34.643  1.4888 0.3214340      2.118407  
1 1 1 13  9   7  o 17.484  0.8891 0.0000  0.0000  ?       ?       3.0686  0.3109  ?       ?      17.484  0.8891 ?              ?         
1 1 1 13  9   8  o 35.171  1.0808 12.544  0.7601  12.610  1.0871  12.480  1.0633  35.258  1.5416 35.084  1.5153 0.1740303      2.161616  
1 1 1 13  9   9  o 40.882  1.2589 16.786  1.0175  15.328  1.3228  18.899  1.5923  38.778  1.7056 42.986  1.8521 -4.208458      2.517827  
1 1 1 13  9   10 o 15.009  0.9033 0.0000  0.0000  ?       ?       2.2674  0.2711  ?       ?      15.009  0.9033 ?              ?         
1 1 1 13  9   11 o 16.074  1.1614 3.0206  0.3011  1.9823  0.5839  3.3970  0.3515  13.796  2.1161 18.353  0.9576 -4.557253      2.322714  
1 1 1 13  9   12 o 3.7442  1.8775 -1.6991 0.6116  -1.6991 0.6116  ?       ?       3.7442  1.8775 ?       ?      ?              ?         
1 1 1 13  9   13 o 7.2616  1.4057 0.6525  0.2660  -0.5206 0.5983  0.9415  0.2970  4.9863  2.3409 9.5368  1.5570 -4.550417      2.811404  
1 1 1 13  9   14 o 9.6588  1.4542 0.0000  0.0000  ?       ?       0.9649  0.2809  ?       ?      9.6588  1.4542 ?              ?         
1 1 1 13  9   15 o 7.5286  1.4321 0.0000  0.0000  ?       ?       0.6112  0.2079  ?       ?      7.5286  1.4321 ?              ?         
1 1 1 13  9   16 o 12.986  0.9993 0.0000  0.0000  ?       ?       1.7361  0.2595  ?       ?      12.986  0.9993 ?              ?         
1 1 1 13  9   18 o 2.1961  1.1050 0.0000  0.0000  ?       ?       -0.6175 0.2163  ?       ?      2.1961  1.1050 ?              ?         
1 1 1 13  9   19 o 3.9927  1.1859 -0.1273 0.1644  0.3147  0.2965  -0.3237 0.1976  5.4791  2.0333 2.5063  1.2212 2.972750       2.371863  
1 1 1 13  9   20 o 4.1796  1.8914 0.0000  0.0000  ?       ?       -0.0751 0.3384  ?       ?      4.1796  1.8914 ?              ?         
1 1 1 13  10  0  o 27.950  0.8756 7.8195  0.4882  7.5757  0.6635  8.1075  0.7211  27.478  1.2073 28.421  1.2686 -0.9431324     1.751216  
1 1 1 13  10  1  o 12.439  0.8784 1.5504  0.2185  1.5504  0.2185  ?       ?       12.439  0.8784 ?       ?      ?              ?         
1 1 1 13  10  2  o 25.920  0.8148 6.7432  0.4224  6.6708  0.5916  6.8184  0.6032  25.779  1.1475 26.061  1.1572 -0.2828293     1.629647  
1 1 1 13  10  3  o 36.761  1.1104 13.615  0.8160  13.359  1.1325  13.892  1.1767  36.404  1.5554 37.117  1.5851 -0.7132721     2.220777  
1 1 1 13  10  4  o 7.9873  0.9203 0.0000  0.0000  ?       ?       0.6401  0.1470  ?       ?      7.9873  0.9203 ?              ?         
1 1 1 13  10  5  o 10.618  0.6875 1.1049  0.1421  1.2492  0.2346  1.0213  0.1786  11.148  1.0523 10.088  0.8852 1.060484       1.375074  
1 1 1 13  10  6  o 9.7747  0.6857 0.9517  0.1316  1.0023  0.2090  0.9185  0.1695  9.9841  1.0469 9.5653  0.8858 0.4188614      1.371319  
1 1 1 13  10  7  f 25.194  0.8220 6.4018  0.4137  6.4179  0.5999  6.3871  0.5713  25.220  1.1893 25.169  1.1350 0.5051041E-01  1.643983  
1 1 1 13  10  8  o 17.667  0.9140 0.0000  0.0000  ?       ?       3.1390  0.3230  ?       ?      17.667  0.9140 ?              ?         
1 1 1 13  10  9  o 9.1128  1.4195 0.8438  0.2587  0.8438  0.2587  ?       ?       9.1128  1.4195 ?       ?      ?              ?         
1 1 1 13  10  11 o 18.048  0.9749 0.0000  0.0000  ?       ?       3.2921  0.3519  ?       ?      18.048  0.9749 ?              ?         
1 1 1 13  10  12 o 9.9890  0.8832 1.0204  0.1740  1.0216  0.2691  1.0196  0.2282  9.9752  1.3490 10.003  1.1405 -0.2756596E-01 1.766489  
1 1 1 13  10  13 o 5.0543  0.9659 0.0898  0.1652  -0.6696 0.2585  0.6144  0.2148  2.5182  1.2564 7.5904  1.4674 -5.072204      1.931834  
1 1 1 13  10  14 o 14.658  0.9647 0.0000  0.0000  ?       ?       2.1950  0.2828  ?       ?      14.658  0.9647 ?              ?         
1 1 1 13  10  16 o 14.481  1.1984 1.7951  0.2391  3.0730  0.7122  1.6327  0.2539  16.380  2.1741 12.582  1.0089 3.797527       2.396773  
1 1 1 13  10  17 o 7.9169  1.6700 0.8331  0.2645  0.4235  0.6870  0.9044  0.2867  6.8499  2.8997 8.9840  1.6576 -2.134136      3.340007  
1 1 1 13  10  18 o 3.7204  1.1605 -0.2799 0.1984  -0.7496 0.2782  0.2069  0.2832  2.5190  1.2645 4.9218  1.9463 -2.402772      2.320946  
1 1 1 13  10  20 o 5.2892  1.7198 -0.0472 0.3449  0.4488  0.7172  -0.1963 0.3933  6.4719  2.8521 4.1066  1.9224 2.365354       3.439548  
1 1 1 13  11  0  o 52.011  2.2503 27.690  2.3294  29.625  3.5087  26.164  3.1150  53.582  3.2742 50.441  3.0878 3.140915       4.500500  
1 1 1 13  11  1  o 11.989  1.2106 1.3190  0.2680  0.9052  0.3267  2.1703  0.4686  9.3081  1.8196 14.670  1.5971 -5.361360      2.421134  
1 1 1 13  11  2  o 24.413  0.7865 5.9847  0.3838  6.0739  0.5545  5.9027  0.5317  24.586  1.1277 24.240  1.0967 0.3458900      1.573046  
1 1 1 13  11  3  o 10.603  0.6932 1.1669  0.1411  0.8094  0.2029  1.5011  0.1962  8.9715  1.1310 12.234  0.8020 -3.263037      1.386485  
1 1 1 13  11  4  o 12.786  0.8469 0.0000  0.0000  ?       ?       1.6404  0.2166  ?       ?      12.786  0.8469 ?              ?         
1 1 1 13  11  5  o 8.4837  0.9026 0.8194  0.1347  0.4547  0.2071  1.0865  0.1773  6.5657  1.5915 10.402  0.8521 -3.835980      1.805295  
1 1 1 13  11  6  o 21.700  0.7471 4.7383  0.3240  4.4713  0.4506  5.0240  0.4661  21.066  1.0695 22.334  1.0435 -1.268251      1.494191  
1 1 1 13  11  7  o 29.412  0.9265 8.7469  0.5442  8.9908  0.7954  8.5321  0.7463  29.790  1.3350 29.034  1.2852 0.7559700      1.853090  
1 1 1 13  11  8  o 32.818  1.0210 10.918  0.6691  10.434  0.9149  11.475  0.9809  32.044  1.4276 33.592  1.4601 -1.548069      2.042025  
1 1 1 13  11  9  o 9.6127  1.0446 1.6383  0.2522  -1.3433 0.5572  2.4065  0.2828  3.7752  1.8781 15.450  0.9153 -11.67502      2.089256  
1 1 1 13  11  11 o 15.157  0.7416 2.3510  0.2233  2.1268  0.3241  2.5534  0.3080  14.447  1.1216 15.867  0.9706 -1.419828      1.483240  
1 1 1 13  11  12 o 11.668  1.1298 0.0000  0.0000  ?       ?       1.3898  0.2636  ?       ?      11.668  1.1298 ?              ?         
1 1 1 13  11  14 o 9.1042  1.0981 1.0012  0.1819  0.4099  0.2658  1.5220  0.2495  6.0590  1.9413 12.149  1.0267 -6.090309      2.196113  
1 1 1 13  11  15 o 4.2041  1.2414 0.0374  0.1689  0.2018  0.2874  -0.0494 0.2088  4.9909  1.9647 3.4174  1.5182 1.573484       2.482899  
1 1 1 13  11  16 o 13.734  0.8349 1.7573  0.2137  2.6480  0.4021  1.4064  0.2523  15.841  1.2692 11.627  1.0852 4.214027       1.669892  
1 1 1 13  11  17 o 7.9823  1.4930 0.0000  0.0000  ?       ?       0.7085  0.2295  ?       ?      7.9823  1.4930 ?              ?         
1 1 1 13  11  18 o 9.2261  1.8082 0.9990  0.3218  0.9990  0.3218  ?       ?       9.2261  1.8082 ?       ?      ?              ?         
1 1 1 13  12  0  o 16.354  0.6265 2.6436  0.2030  2.9732  0.3142  2.4075  0.2660  17.215  0.9127 15.493  0.8584 1.721267       1.252905  
1 1 1 13  12  1  o 24.548  0.7885 6.0551  0.3868  5.9438  0.5355  6.1766  0.5594  24.314  1.1012 24.782  1.1287 -0.4679928     1.576934  
1 1 1 13  12  2  o 25.363  0.8063 6.4695  0.4088  6.3547  0.5690  6.5920  0.5878  25.131  1.1321 25.594  1.1482 -0.4626980     1.612512  
1 1 1 13  12  3  o 13.531  0.6342 1.7734  0.1672  2.1282  0.2772  1.5707  0.2096  14.553  0.9524 12.509  0.8376 2.043586       1.268364  
1 1 1 13  12  4  o 11.108  0.6654 1.2415  0.1471  1.2352  0.2187  1.2467  0.1988  11.079  0.9872 11.137  0.8926 -0.5769062E-01 1.330867  
1 1 1 13  12  5  o 25.022  0.8166 6.2990  0.4081  5.9601  0.5591  6.6854  0.5969  24.305  1.1502 25.740  1.1596 -1.434473      1.633266  
1 1 1 13  12  6  o 26.778  1.2244 7.2963  0.6533  7.8896  0.9770  6.8165  0.8786  27.746  1.7607 25.811  1.7020 1.935202       2.448820  
1 1 1 13  12  7  f 30.156  1.3521 9.3743  0.8151  9.6249  1.1739  9.1409  1.1327  30.540  1.9218 29.772  1.9024 0.7685966      2.704153  
1 1 1 13  12  8  o 11.743  1.1231 1.4462  0.2476  1.9314  0.3581  1.0020  0.3426  13.782  1.2992 9.7038  1.8324 4.078606       2.246269  
1 1 1 13  12  9  o 3.9448  1.2408 -0.0940 0.1992  0.0087  0.2553  -0.2535 0.3184  4.1066  1.7541 3.7830  1.7555 0.3236275      2.481695  
1 1 1 13  12  10 o 15.308  0.9601 2.4151  0.2921  2.7560  0.4173  2.0880  0.4089  16.394  1.2729 14.221  1.4376 2.173009       1.920100  
1 1 1 13  12  11 o 12.356  1.3327 1.5716  0.3293  1.5716  0.3293  ?       ?       12.356  1.3327 ?       ?      ?              ?         
1 1 1 13  12  12 o 4.2920  1.2393 0.0778  0.1756  -0.0639 0.2617  0.1938  0.2368  3.8169  1.6974 4.7671  1.8063 -0.9502838     2.478637  
1 1 1 13  12  13 o 11.977  1.0956 0.0000  0.0000  ?       ?       1.4852  0.2625  ?       ?      11.977  1.0956 ?              ?         
1 1 1 13  12  15 o 6.3429  0.9251 0.0082  0.1803  1.1659  0.3045  -0.6168 0.2238  10.422  1.4610 2.2638  1.1354 8.158232       1.850291  
1 1 1 13  12  17 o 5.0751  1.8011 0.0000  0.0000  ?       ?       0.2823  0.2300  ?       ?      5.0751  1.8011 ?              ?         
1 1 1 13  12  18 o 5.1952  2.0656 0.2731  0.3206  0.2731  0.3206  ?       ?       5.1952  2.0656 ?       ?      ?              ?         
1 1 1 13  13  0  f 17.456  0.6666 3.0570  0.2324  2.9960  0.3195  3.1256  0.3388  17.273  0.9248 17.640  0.9602 -0.3668575     1.333112  
1 1 1 13  13  1  o 18.243  0.6515 3.2610  0.2340  3.8171  0.3736  2.9022  0.3001  19.487  0.9585 16.999  0.8827 2.488440       1.303018  
1 1 1 13  13  2  o 11.765  0.9813 1.3928  0.2309  1.3928  0.2309  ?       ?       11.765  0.9813 ?       ?      ?              ?         
1 1 1 13  13  3  o 21.121  0.7154 4.4617  0.3012  4.1147  0.4064  4.8847  0.4486  20.217  1.0050 22.025  1.0185 -1.808430      1.430846  
1 1 1 13  13  4  o 28.805  0.9099 8.4024  0.5237  8.4415  0.7579  8.3667  0.7246  28.862  1.3130 28.749  1.2602 0.1131401      1.819900  
1 1 1 13  13  5  o 9.1951  1.2716 0.8564  0.2338  0.8564  0.2338  ?       ?       9.1951  1.2716 ?       ?      ?              ?         
1 1 1 13  13  6  o 26.591  0.8677 7.1745  0.4613  6.9225  0.6509  7.4287  0.6538  26.116  1.2461 27.066  1.2077 -0.9502430     1.735356  
1 1 1 13  13  7  o 10.386  1.0484 0.0000  0.0000  ?       ?       1.0917  0.2178  ?       ?      10.386  1.0484 ?              ?         
1 1 1 13  13  8  o 20.250  0.7572 4.1730  0.3056  4.0568  0.4470  4.2750  0.4189  19.970  1.1192 20.530  1.0201 -0.5593681     1.514346  
1 1 1 13  13  10 o 6.7709  1.6678 0.0000  0.0000  ?       ?       0.4993  0.2247  ?       ?      6.7709  1.6678 ?              ?         
1 1 1 13  13  11 o 4.0690  1.2051 -0.0508 0.1773  0.2319  0.2726  -0.2582 0.2335  5.1206  1.9386 3.0173  1.4320 2.103291       2.410140  
1 1 1 13  13  12 o 7.4181  1.1892 0.5469  0.1833  0.9982  0.2977  0.2715  0.2325  9.6718  1.5391 5.1644  1.8133 4.507452       2.378447  
1 1 1 13  13  13 o 16.019  0.9914 0.0000  0.0000  ?       ?       2.6468  0.3176  ?       ?      16.019  0.9914 ?              ?         
1 1 1 13  13  14 o 9.6286  1.2486 0.0000  0.0000  ?       ?       0.9775  0.2405  ?       ?      9.6286  1.2486 ?              ?         
1 1 1 13  13  16 o 2.8991  1.4279 -0.5329 0.2933  -0.5329 0.2933  ?       ?       2.8991  1.4279 ?       ?      ?              ?         
1 1 1 13  13  17 o 3.2305  1.5665 -0.4125 0.3168  -0.4125 0.3168  ?       ?       3.2305  1.5665 ?       ?      ?              ?         
1 1 1 13  14  0  o 19.469  0.6948 3.8112  0.2704  3.9216  0.3895  3.7086  0.3757  19.740  0.9865 19.197  0.9786 0.5426426      1.389565  
1 1 1 13  14  1  o 27.110  1.2284 7.4247  0.6661  7.4247  0.6661  ?       ?       27.110  1.2284 ?       ?      ?              ?         
1 1 1 13  14  2  o 8.1874  2.0802 0.7192  0.3414  0.7192  0.3414  ?       ?       8.1874  2.0802 ?       ?      ?              ?         
1 1 1 13  14  3  o 20.356  1.5348 4.2211  0.6249  4.2211  0.6249  ?       ?       20.356  1.5348 ?       ?      ?              ?         
1 1 1 13  14  4  o 6.2064  1.4255 0.1861  0.1822  0.7958  0.4168  0.0421  0.2026  8.5589  2.3599 3.8538  1.5997 4.705093       2.850989  
1 1 1 13  14  5  f 32.549  1.4870 10.873  0.9578  9.7298  1.2489  12.505  1.4926  30.548  2.0442 34.550  2.1600 -4.001541      2.973928  
1 1 1 13  14  6  o 12.098  1.4108 1.9138  0.3592  -0.0147 0.5366  3.4797  0.4835  5.7410  2.4990 18.456  1.3099 -12.71470      2.821527  
1 1 1 13  14  7  o 10.432  1.4891 1.2316  0.2560  1.0827  0.5364  1.2755  0.2913  9.7148  2.6764 11.149  1.3065 -1.434595      2.978295  
1 1 1 13  14  8  o 6.7826  1.4116 0.5657  0.2559  -0.7180 0.6183  0.8310  0.2811  4.7708  2.2846 8.7943  1.6588 -4.023511      2.823247  
1 1 1 13  14  9  o 13.378  1.3341 1.6655  0.2998  2.4405  0.6736  1.4740  0.3348  14.855  2.2672 11.901  1.4067 2.954635       2.668123  
1 1 1 13  14  10 o 4.9859  2.3616 -0.5137 0.6322  -0.5137 0.6322  ?       ?       4.9859  2.3616 ?       ?      ?              ?         
1 1 1 13  14  11 o 11.337  1.6773 0.0000  0.0000  ?       ?       1.3820  0.3803  ?       ?      11.337  1.6773 ?              ?         
1 1 1 13  14  12 o 17.150  1.4355 0.0000  0.0000  ?       ?       3.1424  0.4924  ?       ?      17.150  1.4355 ?              ?         
1 1 1 13  14  14 o 4.1911  1.2528 -0.1520 0.2184  0.3095  0.3024  -0.6556 0.3159  5.4737  2.0491 2.9085  1.4419 2.565245       2.505560  
1 1 1 13  14  15 o 4.8491  1.3592 -0.0996 0.2379  -0.5726 0.3112  0.5658  0.3690  2.9738  1.4646 6.7243  2.2902 -3.750488      2.718444  
1 1 1 13  14  16 o 5.5589  1.5030 0.3484  0.2358  0.4162  0.3228  0.2708  0.3453  5.8635  2.1285 5.2544  2.1225 0.6090822      3.005929  
1 1 1 13  15  0  o 24.159  0.7900 5.8168  0.3780  6.4489  0.5861  5.3664  0.4947  25.259  1.1601 23.059  1.0726 2.199324       1.580011  
1 1 1 13  15  1  o 17.543  0.6700 3.1030  0.2347  3.0419  0.3399  3.1586  0.3245  17.374  0.9782 17.712  0.9160 -0.3382778     1.340066  
1 1 1 13  15  2  o 6.1211  0.8883 0.2058  0.1289  0.9086  0.2363  -0.0916 0.1537  9.4619  1.2486 2.7802  1.2639 6.681640       1.776642  
1 1 1 13  15  4  o 24.515  0.8192 6.0936  0.4012  5.7552  0.5522  6.4717  0.5837  23.796  1.1604 25.235  1.1565 -1.439114      1.638302  
1 1 1 13  15  5  o 13.807  0.7368 1.9650  0.1998  1.7458  0.3017  2.1362  0.2667  13.087  1.1528 14.527  0.9178 -1.440071      1.473554  
1 1 1 13  15  6  o 9.6702  0.8435 0.9657  0.1613  0.8752  0.2391  1.0414  0.2186  9.2307  1.2952 10.110  1.0810 -0.8789177     1.687038  
1 1 1 13  15  7  o 13.594  0.7183 1.8389  0.1927  2.1492  0.3043  1.6312  0.2490  14.522  1.0477 12.666  0.9830 1.856677       1.436670  
1 1 1 13  15  8  o 5.6775  1.8508 0.3458  0.2410  0.3458  0.2410  ?       ?       5.6775  1.8508 ?       ?      ?              ?         
1 1 1 13  15  9  o 15.355  0.9940 0.0000  0.0000  ?       ?       2.4264  0.3053  ?       ?      15.355  0.9940 ?              ?         
1 1 1 13  15  10 f 19.238  0.8031 3.8336  0.3076  3.3787  0.4282  4.3187  0.4422  18.028  1.1876 20.448  1.0814 -2.420792      1.606187  
1 1 1 13  15  11 o 11.424  0.9072 1.3415  0.2044  1.6850  0.3180  1.0995  0.2669  12.650  1.2568 10.197  1.3087 2.452954       1.814411  
1 1 1 13  15  12 o 9.6826  1.0542 1.0329  0.1969  0.9509  0.2933  1.1002  0.2656  9.1920  1.6557 10.173  1.3053 -0.9813080     2.108362  
1 1 1 13  15  13 o 7.6057  1.6908 0.0000  0.0000  ?       ?       0.6641  0.2505  ?       ?      7.6057  1.6908 ?              ?         
1 1 1 13  15  15 o 4.9809  2.0209 0.2240  0.3150  0.2240  0.3150  ?       ?       4.9809  2.0209 ?       ?      ?              ?         
1 1 1 13  16  0  o 23.863  0.7835 5.7522  0.3733  5.9281  0.5473  5.5992  0.5104  24.197  1.1308 23.528  1.0846 0.6691551      1.566903  
1 1 1 13  16  1  f 12.889  0.8859 0.0000  0.0000  ?       ?       1.6751  0.2284  ?       ?      12.889  0.8859 ?              ?         
1 1 1 13  16  3  o 8.2812  0.9106 0.7566  0.1702  -0.1305 0.2343  1.7479  0.2477  3.4258  1.5582 13.137  0.9428 -9.710785      1.821254  
1 1 1 13  16  5  o 5.6064  0.8782 0.2032  0.1564  -0.4937 0.2341  0.7650  0.2102  2.5720  1.2669 8.6407  1.2164 -6.068761      1.756338  
1 1 1 13  16  6  o 3.8383  1.1459 0.0353  0.1500  0.0261  0.2284  0.0423  0.1988  3.9161  1.6654 3.7606  1.5743 0.1554332      2.291717  
1 1 1 13  16  7  o 3.9832  1.3585 -0.1839 0.2074  -0.8520 0.6631  -0.1115 0.2183  4.6699  2.2651 3.2965  1.5006 1.373380       2.717067  
1 1 1 13  16  8  o 16.036  1.0969 0.0000  0.0000  ?       ?       2.6556  0.3518  ?       ?      16.036  1.0969 ?              ?         
1 1 1 13  16  9  o 17.677  1.1753 3.2622  0.4155  3.2622  0.4155  ?       ?       17.677  1.1753 ?       ?      ?              ?         
1 1 1 13  16  10 o 7.9827  1.1868 0.7116  0.1832  0.8211  0.2733  0.6224  0.2468  8.5591  1.6557 7.4062  1.7008 1.152889       2.373585  
1 1 1 13  16  11 o 2.9110  1.4101 0.0000  0.0000  ?       ?       -0.3729 0.2555  ?       ?      2.9110  1.4101 ?              ?         
1 1 1 13  16  13 o 5.3232  1.9980 0.2971  0.2879  0.2971  0.2879  ?       ?       5.3232  1.9980 ?       ?      ?              ?         
1 1 1 13  16  14 o 9.2915  1.7322 1.0170  0.3099  1.0170  0.3099  ?       ?       9.2915  1.7322 ?       ?      ?              ?         
1 1 1 13  17  0  o 14.764  0.9842 2.1131  0.2822  1.7185  0.3519  2.8237  0.4722  12.949  1.3589 16.579  1.4241 -3.630144      1.968418  
1 1 1 13  17  1  o 9.1481  1.3224 0.9397  0.2440  1.4635  0.3442  0.4099  0.3461  11.909  1.4450 6.3871  2.2151 5.522046       2.644774  
1 1 1 13  17  2  o 5.8416  1.2161 0.2149  0.2221  0.7513  0.2904  -0.5397 0.3445  8.3056  1.7992 3.3775  1.6365 4.928044       2.432122  
1 1 1 13  17  3  o 5.8147  1.2947 0.2582  0.2217  0.6751  0.2920  -0.3100 0.3409  7.8389  1.8831 3.7905  1.7772 4.048431       2.589308  
1 1 1 13  17  4  o 7.4014  1.4540 0.6071  0.2184  0.5694  0.2776  0.6682  0.3538  7.1411  1.9071 7.6618  2.1952 -0.5207105     2.907972  
1 1 1 13  17  5  o 5.7469  1.1786 0.2650  0.2062  0.7269  0.2664  -0.4247 0.3255  8.0974  1.6992 3.3963  1.6339 4.701134       2.357297  
1 1 1 13  17  6  o 3.4358  1.1433 -0.2784 0.2063  -0.1274 0.2626  -0.5220 0.3334  3.6013  1.6411 3.2703  1.5922 0.3309402      2.286599  
1 1 1 13  17  7  o 8.0966  1.4201 0.7211  0.2224  0.6104  0.2770  0.9222  0.3732  7.3101  1.8833 8.8832  2.1259 -1.573045      2.840114  
1 1 1 13  17  8  o 5.7471  1.5017 0.3216  0.2217  0.2516  0.2769  0.4467  0.3701  5.1605  1.9538 6.3336  2.2811 -1.173079      3.003433  
1 1 1 13  17  9  o 7.9278  1.4421 0.7202  0.2270  0.5929  0.2900  0.9213  0.3646  7.0850  1.9743 8.7706  2.1026 -1.685597      2.884197  
1 1 1 13  17  10 o 11.983  1.1005 1.5849  0.2589  1.6741  0.3430  1.4667  0.3948  12.493  1.3726 11.474  1.7206 1.019053       2.201063  
1 1 1 13  17  11 o 7.9144  1.5279 0.8292  0.2587  0.9996  0.3347  0.5764  0.4078  9.1309  1.8962 6.6979  2.3964 2.432934       3.055862  
1 1 1 13  17  12 o 4.8474  1.4306 0.1811  0.2254  0.1860  0.2819  0.1724  0.3756  4.6980  1.9098 4.9968  2.1306 -0.2988234     2.861289  
1 1 1 13  17  13 o 4.3800  1.3587 0.0428  0.2334  0.1606  0.2985  -0.1426 0.3745  4.6479  1.9363 4.1121  1.9066 0.5357275      2.717447  
1 1 1 13  18  0  o 7.3138  1.0628 0.6376  0.1555  0.2355  0.2402  0.9277  0.2041  5.0838  1.8371 9.5437  1.0692 -4.459869      2.125607  
1 1 1 13  18  1  o 19.486  0.7278 3.8681  0.2827  3.8821  0.4174  3.8563  0.3842  19.504  1.0701 19.468  0.9869 0.3578186E-01  1.455699  
1 1 1 13  18  2  o 16.115  0.9214 0.0000  0.0000  ?       ?       2.6483  0.2969  ?       ?      16.115  0.9214 ?              ?         
1 1 1 13  18  3  o 6.6665  1.1772 0.4956  0.1556  0.4777  0.2379  0.5090  0.2057  6.5313  1.7751 6.8016  1.5467 -0.2702732     2.354401  
1 1 1 13  18  4  o 5.8198  1.2377 0.3808  0.1596  0.2779  0.2420  0.4599  0.2123  5.2257  1.8484 6.4139  1.6464 -1.188165      2.475336  
1 1 1 13  18  5  o 6.0852  1.2913 0.4164  0.1695  0.3737  0.2638  0.4463  0.2211  5.8549  1.9362 6.3155  1.7092 -0.4605565     2.582683  
1 1 1 13  18  6  o 7.1070  1.5673 -0.3954 0.2294  1.8572  0.6847  -0.6803 0.2435  11.869  2.9042 2.3449  1.1796 9.524194       3.134661  
1 1 1 13  18  7  o 8.2919  1.1125 0.7387  0.1839  1.3700  0.2833  0.2788  0.2418  11.402  1.2422 5.1819  1.8459 6.220164       2.224995  
1 1 1 13  18  8  o 9.2298  2.2484 0.0000  0.0000  ?       ?       1.0472  0.4118  ?       ?      9.2298  2.2484 ?              ?         
1 1 1 13  18  9  o 6.0346  1.3737 0.4277  0.1897  0.3682  0.2688  0.4867  0.2677  5.6786  1.9538 6.3905  1.9315 -0.7119203     2.747402  
1 1 1 13  18  11 o 4.4915  1.8248 0.0000  0.0000  ?       ?       0.1620  0.2572  ?       ?      4.4915  1.8248 ?              ?         
1 1 1 13  19  0  o 4.8463  1.2659 0.2108  0.1796  -0.5098 0.4434  0.3523  0.1965  4.0247  1.9290 5.6680  1.6399 -1.643247      2.531897  
1 1 1 13  19  1  o 7.6917  1.4003 0.7578  0.2029  0.3906  0.4650  0.8442  0.2255  6.3938  2.5039 8.9896  1.2544 -2.595803      2.800569  
1 1 1 13  19  2  o 6.1322  2.5584 0.2541  0.5223  0.2541  0.5223  ?       ?       6.1322  2.5584 ?       ?      ?              ?         
1 1 1 13  19  3  o 3.3494  1.5204 0.0000  0.0000  ?       ?       -0.0986 0.2206  ?       ?      3.3494  1.5204 ?              ?         
1 1 1 13  19  4  o 5.6793  2.4952 0.0974  0.5452  0.0974  0.5452  ?       ?       5.6793  2.4952 ?       ?      ?              ?         
1 1 1 13  19  5  o 4.2402  2.0791 -0.8971 0.5992  -0.8971 0.5992  ?       ?       4.2402  2.0791 ?       ?      ?              ?         
1 1 1 13  19  6  o 3.1436  1.5015 0.0000  0.0000  ?       ?       -0.2902 0.2627  ?       ?      3.1436  1.5015 ?              ?         
1 1 1 13  19  7  o 3.8432  1.9304 -1.5127 0.6495  -1.5127 0.6495  ?       ?       3.8432  1.9304 ?       ?      ?              ?         
1 1 1 13  19  8  o 2.4873  1.2501 0.0000  0.0000  ?       ?       -0.7280 0.2728  ?       ?      2.4873  1.2501 ?              ?         
1 1 1 13  19  9  o 3.0192  1.4603 -0.3504 0.2702  -0.3504 0.2702  ?       ?       3.0192  1.4603 ?       ?      ?              ?         
1 1 1 13  19  10 o 7.0000  1.8765 0.0000  0.0000  ?       ?       0.6027  0.2681  ?       ?      7.0000  1.8765 ?              ?         
1 1 1 13  20  0  o 8.3889  0.9880 0.8421  0.1866  -0.0752 0.2660  1.7318  0.2620  3.7965  1.6990 12.981  1.0090 -9.184781      1.976031  
1 1 1 13  20  2  o 10.309  1.3966 1.1322  0.2879  1.1322  0.2879  ?       ?       10.309  1.3966 ?       ?      ?              ?         
1 1 1 13  20  3  o 3.9427  1.7135 0.0094  0.2515  0.0094  0.2515  ?       ?       3.9427  1.7135 ?       ?      ?              ?         
1 1 1 13  20  5  o 10.886  1.3867 2.0596  0.3085  -0.0022 0.6200  2.7383  0.3557  5.6059  2.5458 16.167  1.1001 -10.56112      2.773330  
1 1 1 13  20  6  o 3.7847  1.7064 -0.0568 0.2730  -0.0568 0.2730  ?       ?       3.7847  1.7064 ?       ?      ?              ?         
1 1 1 13  20  7  o 5.8292  1.9939 0.4017  0.2797  0.4017  0.2797  ?       ?       5.8292  1.9939 ?       ?      ?              ?         
1 1 1 13  20  8  o 5.2387  1.1408 0.1471  0.1924  -0.4513 0.2794  0.6871  0.2654  2.9115  1.4255 7.5658  1.7816 -4.654373      2.281673  
1 1 1 13  21  0  o 17.784  1.1547 3.3071  0.4107  3.3071  0.4107  ?       ?       17.784  1.1547 ?       ?      ?              ?         
1 1 1 13  21  1  o 9.6439  0.9814 0.9919  0.1888  1.0520  0.2796  0.9416  0.2559  9.8999  1.4122 9.3879  1.3631 0.5120487      1.962760  
1 1 1 13  21  4  o 10.365  1.5464 1.1952  0.3206  1.1952  0.3206  ?       ?       10.365  1.5464 ?       ?      ?              ?         
1 1 1 13  21  5  o 3.7363  1.6989 -0.0868 0.2781  -0.0868 0.2781  ?       ?       3.7363  1.6989 ?       ?      ?              ?         
1 1 1 13  21  6  o 7.7394  1.9669 0.7432  0.3052  0.7432  0.3052  ?       ?       7.7394  1.9669 ?       ?      ?              ?         
1 1 1 13  22  0  o 6.6116  1.8368 0.0000  0.0000  ?       ?       0.5121  0.2514  ?       ?      6.6116  1.8368 ?              ?         
1 1 1 13  22  1  o 4.8478  1.0849 -0.0192 0.1878  -0.7676 0.2768  0.6194  0.2557  2.4690  1.2424 7.2267  1.7788 -4.757704      2.169707  
1 1 1 13  22  3  o 5.2628  1.9591 0.0000  0.0000  ?       ?       0.3072  0.2756  ?       ?      5.2628  1.9591 ?              ?         
1 1 1 13  22  4  o 6.8790  2.9265 0.6357  0.7057  0.6357  0.7057  ?       ?       6.8790  2.9265 ?       ?      ?              ?         
1 1 1 13  23  0  o 5.5159  1.6676 0.1955  0.2923  0.4428  0.5666  0.1059  0.3412  6.3469  2.6574 4.6850  2.0153 1.661936       3.335123  
1 1 1 13  23  1  o 4.0373  1.3906 -0.5359 0.2839  -0.0023 0.5661  -0.7151 0.3281  5.2037  2.3854 2.8710  1.4301 2.332779       2.781194  
1 1 1 13  23  2  f 12.718  1.6497 0.0000  0.0000  ?       ?       1.8524  0.4196  ?       ?      12.718  1.6497 ?              ?         
1 1 1 14  -33 3  o 15.767  1.1164 2.4758  0.3121  3.6693  0.6441  2.1097  0.3568  17.618  1.8281 13.915  1.2819 3.702760       2.232745  
1 1 1 14  -33 4  o 9.3066  1.2115 0.2798  0.2319  2.8342  0.5833  -0.1996 0.2527  15.401  1.8937 3.2122  1.5114 12.18888       2.422909  
1 1 1 14  -33 5  f 7.8776  1.2201 0.7162  0.1819  0.8506  0.3016  0.6392  0.2281  8.3599  1.8527 7.3953  1.5881 0.9646020      2.440150  
1 1 1 14  -32 0  o 9.0680  1.4496 1.2228  0.2694  0.4965  0.5014  1.5176  0.3194  6.3604  2.5624 11.776  1.3562 -5.415206      2.899210  
1 1 1 14  -32 1  o 8.3181  1.2206 0.8603  0.1990  0.4969  0.3032  1.1354  0.2638  6.3681  2.0759 10.268  1.2845 -3.900103      2.441126  
1 1 1 14  -32 2  o 7.9037  1.2325 0.6117  0.1909  1.1728  0.3428  0.3594  0.2299  10.221  1.6768 5.5860  1.8069 4.635526       2.465074  
1 1 1 14  -32 3  o 11.433  1.4577 1.4247  0.3333  1.4247  0.3333  ?       ?       11.433  1.4577 ?       ?      ?              ?         
1 1 1 14  -32 4  f 6.2477  2.0743 0.4649  0.3027  0.4649  0.3027  ?       ?       6.2477  2.0743 ?       ?      ?              ?         
1 1 1 14  -32 5  o 6.9660  1.3014 0.5792  0.1836  0.5306  0.2834  0.6144  0.2410  6.6423  1.9832 7.2897  1.6856 -0.6474195     2.602802  
1 1 1 14  -32 6  o 4.0514  1.7866 -0.0005 0.2820  -0.0005 0.2820  ?       ?       4.0514  1.7866 ?       ?      ?              ?         
1 1 1 14  -32 7  o 13.212  0.8688 1.8043  0.2253  2.3507  0.3575  1.4442  0.2902  14.830  1.2054 11.595  1.2515 3.234754       1.737638  
1 1 1 14  -32 8  o 7.3275  1.4180 0.5112  0.2029  1.1610  0.4063  0.2955  0.2341  9.5357  2.1774 5.1192  1.8172 4.416512       2.836071  
1 1 1 14  -32 9  o 4.2768  1.5141 -0.4969 0.3396  -0.3935 0.3603  -1.3199 1.0165  3.5342  1.7048 5.0194  2.5026 -1.485162      3.028112  
1 1 1 14  -32 10 o 7.5851  3.3687 0.0000  0.0000  ?       ?       0.9689  1.0270  ?       ?      7.5851  3.3687 ?              ?         
1 1 1 14  -32 11 o 4.3208  1.2421 0.1325  0.1677  0.2188  0.2566  0.0682  0.2216  4.7558  1.8606 3.8857  1.6460 0.8700845      2.484141  
1 1 1 14  -32 12 o 4.1055  1.1964 0.0877  0.1744  -0.2912 0.3292  0.2357  0.2057  3.5297  1.6846 4.6814  1.6992 -1.151707      2.392717  
1 1 1 14  -31 0  o 12.577  1.3521 1.6990  0.3401  1.6990  0.3401  ?       ?       12.577  1.3521 ?       ?      ?              ?         
1 1 1 14  -31 1  o 11.198  1.3588 0.0000  0.0000  ?       ?       1.3451  0.3043  ?       ?      11.198  1.3588 ?              ?         
1 1 1 14  -31 2  o 15.646  1.1804 0.0000  0.0000  ?       ?       2.5803  0.3694  ?       ?      15.646  1.1804 ?              ?         
1 1 1 14  -31 3  f 9.2656  1.9188 -0.5741 0.3922  -1.2207 0.4212  3.6346  1.0746  2.9709  1.4986 15.560  3.5330 -12.58944      3.837684  
1 1 1 14  -31 4  o 8.7904  2.0811 0.0008  0.2856  -0.2306 0.2958  3.2142  1.1021  3.5213  1.6518 14.059  3.8203 -10.53809      4.162105  
1 1 1 14  -31 5  o 12.266  1.2792 0.0000  0.0000  ?       ?       1.5999  0.3138  ?       ?      12.266  1.2792 ?              ?         
1 1 1 14  -31 6  o 6.7963  1.7686 0.0000  0.0000  ?       ?       0.5368  0.2427  ?       ?      6.7963  1.7686 ?              ?         
1 1 1 14  -31 7  o 5.7905  1.1728 0.3931  0.1618  0.1180  0.2521  0.5859  0.2110  4.3602  1.7947 7.2208  1.5102 -2.860625      2.345570  
1 1 1 14  -31 8  o 3.9484  1.6394 0.0000  0.0000  ?       ?       0.0817  0.2129  ?       ?      3.9484  1.6394 ?              ?         
1 1 1 14  -31 9  o 12.852  1.1754 1.7583  0.3021  1.7583  0.3021  ?       ?       12.852  1.1754 ?       ?      ?              ?         
1 1 1 14  -31 10 o 5.9299  1.7681 0.0000  0.0000  ?       ?       0.4149  0.2253  ?       ?      5.9299  1.7681 ?              ?         
1 1 1 14  -31 11 o 6.7038  0.9652 0.4886  0.2066  -0.7692 0.3517  1.1513  0.2553  2.9971  1.4912 10.411  1.2260 -7.413385      1.930479  
1 1 1 14  -31 12 o 13.416  1.1697 0.0000  0.0000  ?       ?       1.9161  0.3138  ?       ?      13.416  1.1697 ?              ?         
1 1 1 14  -31 13 o 4.1814  1.6161 0.0000  0.0000  ?       ?       0.1597  0.1924  ?       ?      4.1814  1.6161 ?              ?         
1 1 1 14  -31 14 o 9.9860  1.1812 0.0000  0.0000  ?       ?       1.0698  0.2359  ?       ?      9.9860  1.1812 ?              ?         
1 1 1 14  -30 0  o 9.4143  1.7966 1.3269  0.3077  1.4214  0.3219  0.3280  1.0464  11.534  1.3955 7.2945  3.3112 4.239629       3.593272  
1 1 1 14  -30 1  o 4.8178  1.3380 0.1924  0.1876  0.1810  0.2864  0.2011  0.2482  4.8569  1.9449 4.7787  1.8381 0.7823706E-01  2.676070  
1 1 1 14  -30 2  o 14.690  1.2173 2.2665  0.3576  2.2665  0.3576  ?       ?       14.690  1.2173 ?       ?      ?              ?         
1 1 1 14  -30 3  o 11.070  1.2153 0.0000  0.0000  ?       ?       1.2866  0.2691  ?       ?      11.070  1.2153 ?              ?         
1 1 1 14  -30 4  o 3.2978  1.5822 -0.3602 0.3001  -0.3602 0.3001  ?       ?       3.2978  1.5822 ?       ?      ?              ?         
1 1 1 14  -30 5  o 10.149  1.3823 1.3003  0.2466  0.8826  0.4412  1.4901  0.2974  8.4023  2.4658 11.895  1.2501 -3.492373      2.764551  
1 1 1 14  -30 6  o 9.5471  1.3209 0.9464  0.2228  1.2618  0.4383  0.8366  0.2587  10.269  2.1980 8.8253  1.4654 1.443636       2.641708  
1 1 1 14  -30 7  o 9.7913  1.5889 1.0444  0.3112  1.0444  0.3112  ?       ?       9.7913  1.5889 ?       ?      ?              ?         
1 1 1 14  -30 8  o 7.3064  1.8470 0.6213  0.2702  0.6213  0.2702  ?       ?       7.3064  1.8470 ?       ?      ?              ?         
1 1 1 14  -30 9  o 14.201  0.8367 2.0830  0.2354  1.8269  0.3084  2.4403  0.3643  13.184  1.1695 15.219  1.1968 -2.035563      1.673376  
1 1 1 14  -30 10 o 12.002  0.9604 1.4286  0.2070  0.8289  0.2593  2.4812  0.3436  8.6113  1.5633 15.392  1.1161 -6.780720      1.920834  
1 1 1 14  -30 11 o 3.6270  1.1040 -0.0876 0.1536  0.1809  0.2414  -0.2702 0.1991  4.6140  1.8049 2.6401  1.2720 1.973873       2.208068  
1 1 1 14  -30 12 o 4.3998  1.7696 0.1441  0.2386  0.1441  0.2386  ?       ?       4.3998  1.7696 ?       ?      ?              ?         
1 1 1 14  -30 13 o 8.4616  1.2700 0.0000  0.0000  ?       ?       0.7716  0.2149  ?       ?      8.4616  1.2700 ?              ?         
1 1 1 14  -30 14 o 7.1453  1.5843 0.5813  0.2204  0.5813  0.2204  ?       ?       7.1453  1.5843 ?       ?      ?              ?         
1 1 1 14  -30 15 f 5.3513  1.7452 0.3346  0.2143  0.3346  0.2143  ?       ?       5.3513  1.7452 ?       ?      ?              ?         
1 1 1 14  -30 16 o 3.9884  1.5104 0.0000  0.0000  ?       ?       0.1473  0.1655  ?       ?      3.9884  1.5104 ?              ?         
1 1 1 14  -29 0  o 3.4175  1.5691 0.0000  0.0000  ?       ?       -0.1449 0.2461  ?       ?      3.4175  1.5691 ?              ?         
1 1 1 14  -29 1  o 11.816  1.3450 1.4864  0.2688  1.6942  0.5412  1.4183  0.3096  12.006  2.3373 11.626  1.3316 0.3791733      2.690041  
1 1 1 14  -29 2  o 14.535  1.2452 1.1838  0.2526  4.7584  0.7631  0.7439  0.2677  20.886  1.8268 8.1846  1.6927 12.70104       2.490466  
1 1 1 14  -29 3  o 14.148  1.1992 0.0000  0.0000  ?       ?       2.0796  0.3393  ?       ?      14.148  1.1992 ?              ?         
1 1 1 14  -29 4  o 10.414  1.1942 0.0000  0.0000  ?       ?       1.1266  0.2487  ?       ?      10.414  1.1942 ?              ?         
1 1 1 14  -29 5  f 6.6495  1.2566 0.4457  0.1799  0.7966  0.2871  0.2189  0.2308  8.4417  1.7584 4.8573  1.7957 3.584393       2.513272  
1 1 1 14  -29 6  o 10.491  0.9791 1.0397  0.1865  1.8273  0.3265  0.6583  0.2273  13.232  1.2339 7.7492  1.5205 5.483074       1.958180  
1 1 1 14  -29 7  o 13.405  0.8709 1.8232  0.2275  1.3354  0.2974  2.5120  0.3534  11.263  1.3201 15.548  1.1364 -4.285484      1.741834  
1 1 1 14  -29 8  o 13.042  0.8967 1.7017  0.2253  1.1810  0.2885  2.5157  0.3607  10.555  1.3665 15.528  1.1614 -4.972608      1.793351  
1 1 1 14  -29 9  o 6.1187  1.9221 0.4269  0.2617  0.4269  0.2617  ?       ?       6.1187  1.9221 ?       ?      ?              ?         
1 1 1 14  -29 10 o 8.5100  1.2620 0.0000  0.0000  ?       ?       0.7628  0.2148  ?       ?      8.5100  1.2620 ?              ?         
1 1 1 14  -29 11 f 4.1568  1.6399 0.0000  0.0000  ?       ?       0.1292  0.2006  ?       ?      4.1568  1.6399 ?              ?         
1 1 1 14  -29 12 o 10.566  1.0531 1.1539  0.2029  0.6855  0.2595  1.8892  0.3252  7.7446  1.7208 13.388  1.2145 -5.643597      2.106208  
1 1 1 14  -29 13 o 4.9627  2.1277 0.1072  0.3781  0.1072  0.3781  ?       ?       4.9627  2.1277 ?       ?      ?              ?         
1 1 1 14  -29 14 o 7.9561  1.2480 0.8706  0.1949  0.3369  0.3641  1.0849  0.2307  5.7484  2.2230 10.164  1.1351 -4.415335      2.496081  
1 1 1 14  -29 15 o 4.9296  1.7800 -0.8667 0.3413  -1.0093 0.3593  0.4489  1.0916  2.7738  1.3989 7.0854  3.2737 -4.311574      3.560046  
1 1 1 14  -29 16 o 4.5010  1.6465 -0.2839 0.2029  -0.2842 0.2066  -0.2745 1.0819  2.6671  1.2876 6.3348  3.0307 -3.667701      3.292913  
1 1 1 14  -29 17 o 7.7127  3.2879 0.0000  0.0000  ?       ?       1.0222  0.8939  ?       ?      7.7127  3.2879 ?              ?         
1 1 1 14  -29 18 o 2.7274  1.3044 -0.2244 0.2000  -0.2244 0.2000  ?       ?       2.7274  1.3044 ?       ?      ?              ?         
1 1 1 14  -28 0  o 15.660  0.8725 2.4550  0.2680  1.9727  0.3438  3.2021  0.4279  13.765  1.2487 17.554  1.2188 -3.788924      1.744919  
1 1 1 14  -28 2  o 18.595  1.1801 0.0000  0.0000  ?       ?       3.5813  0.4389  ?       ?      18.595  1.1801 ?              ?         
1 1 1 14  -28 4  o 10.626  1.1636 0.0000  0.0000  ?       ?       1.1685  0.2473  ?       ?      10.626  1.1636 ?              ?         
1 1 1 14  -28 6  o 7.9664  1.0330 0.7389  0.1958  -0.1011 0.2830  1.5104  0.2712  3.8440  1.7350 12.089  1.1215 -8.244796      2.065929  
1 1 1 14  -28 7  o 14.576  1.2006 2.2108  0.3500  2.2108  0.3500  ?       ?       14.576  1.2006 ?       ?      ?              ?         
1 1 1 14  -28 8  o 11.651  1.7512 1.4805  0.4081  1.4805  0.4081  ?       ?       11.651  1.7512 ?       ?      ?              ?         
1 1 1 14  -28 9  o 7.7784  2.1932 0.0189  0.3480  -0.2033 0.3668  2.0186  1.1005  4.1333  1.9052 11.424  3.9510 -7.290255      4.386326  
1 1 1 14  -28 10 o 5.3354  2.6109 0.0000  0.0000  ?       ?       -1.2489 0.9343  ?       ?      5.3354  2.6109 ?              ?         
1 1 1 14  -28 11 o 10.115  0.9105 1.0992  0.1792  0.8906  0.2668  1.2705  0.2418  9.1529  1.4576 11.078  1.0915 -1.924632      1.820946  
1 1 1 14  -28 12 o 6.5037  1.8077 0.4843  0.2435  0.4843  0.2435  ?       ?       6.5037  1.8077 ?       ?      ?              ?         
1 1 1 14  -28 14 o 7.1584  1.6298 0.5793  0.2282  0.5793  0.2282  ?       ?       7.1584  1.6298 ?       ?      ?              ?         
1 1 1 14  -28 15 o 8.2873  3.5071 0.0000  0.0000  ?       ?       0.9754  1.0044  ?       ?      8.2873  3.5071 ?              ?         
1 1 1 14  -28 16 o 5.6678  1.5549 0.0000  0.0000  ?       ?       0.3634  0.1815  ?       ?      5.6678  1.5549 ?              ?         
1 1 1 14  -28 17 o 3.1953  1.0381 -0.1675 0.1475  0.0400  0.2445  -0.2862 0.1850  3.9393  1.7004 2.4513  1.1913 1.488046       2.076211  
1 1 1 14  -28 18 o 5.8340  1.1946 0.3996  0.1460  0.3404  0.2472  0.4313  0.1809  5.4931  1.8744 6.1749  1.4814 -0.6817789     2.389140  
1 1 1 14  -28 19 o 4.9471  1.7215 0.2750  0.2092  0.2750  0.2092  ?       ?       4.9471  1.7215 ?       ?      ?              ?         
1 1 1 14  -28 20 o 5.6103  1.0330 0.3569  0.1138  0.3913  0.1892  0.3375  0.1425  5.7647  1.5904 5.4558  1.3185 0.3088932      2.065903  
1 1 1 14  -27 1  o 3.1667  1.5207 -0.3791 0.2788  -0.3791 0.2788  ?       ?       3.1667  1.5207 ?       ?      ?              ?         
1 1 1 14  -27 2  o 2.5256  1.2628 0.0000  0.0000  ?       ?       -0.7494 0.2722  ?       ?      2.5256  1.2628 ?              ?         
1 1 1 14  -27 3  o 23.434  1.2331 5.6281  0.5779  5.6281  0.5779  ?       ?       23.434  1.2331 ?       ?      ?              ?         
1 1 1 14  -27 4  o 11.093  1.8550 1.8781  0.4058  2.2074  0.4399  0.0010  1.0504  14.586  1.5081 7.6005  3.3896 6.985861       3.709941  
1 1 1 14  -27 5  o 10.025  2.2089 0.7549  0.3508  0.5784  0.3731  2.1009  1.0303  7.2690  2.2969 12.781  3.7738 -5.512311      4.417828  
1 1 1 14  -27 6  o 5.8952  1.8650 0.0000  0.0000  ?       ?       0.3682  0.2459  ?       ?      5.8952  1.8650 ?              ?         
1 1 1 14  -27 7  o 15.682  1.0753 0.0000  0.0000  ?       ?       2.5128  0.3373  ?       ?      15.682  1.0753 ?              ?         
1 1 1 14  -27 8  o 20.061  0.8482 4.1516  0.3389  4.1821  0.4598  4.1152  0.5014  20.171  1.1397 19.950  1.2566 0.2202911      1.696416  
1 1 1 14  -27 9  o 14.063  0.7928 2.0317  0.2214  1.7217  0.3041  2.3815  0.3230  12.903  1.1783 15.223  1.0610 -2.320024      1.585614  
1 1 1 14  -27 10 o 11.998  1.0148 0.0000  0.0000  ?       ?       1.4779  0.2435  ?       ?      11.998  1.0148 ?              ?         
1 1 1 14  -27 11 o 4.3789  1.5979 0.0000  0.0000  ?       ?       0.1773  0.1821  ?       ?      4.3789  1.5979 ?              ?         
1 1 1 14  -27 12 o 6.7206  1.2814 0.4217  0.1599  0.7531  0.3226  0.3138  0.1841  8.0838  2.0032 5.3573  1.5984 2.726532       2.562723  
1 1 1 14  -27 13 f 5.5955  1.1728 0.1554  0.1473  0.7338  0.2992  -0.0297 0.1693  8.0375  1.8910 3.1535  1.3878 4.884028       2.345595  
1 1 1 14  -27 14 o 5.5248  1.4979 0.0000  0.0000  ?       ?       0.3386  0.1697  ?       ?      5.5248  1.4979 ?              ?         
1 1 1 14  -27 15 o 3.4156  1.5291 -0.0617 0.2156  -0.0617 0.2156  ?       ?       3.4156  1.5291 ?       ?      ?              ?         
1 1 1 14  -27 17 o 8.7329  0.8344 0.8109  0.1439  0.7314  0.2134  0.8773  0.1950  8.2947  1.2865 9.1711  1.0629 -0.8764172     1.668728  
1 1 1 14  -27 18 o 12.717  1.0501 0.0000  0.0000  ?       ?       1.6918  0.2671  ?       ?      12.717  1.0501 ?              ?         
1 1 1 14  -27 19 o 6.2568  1.0451 0.4188  0.1297  0.6242  0.2060  0.2838  0.1670  7.4840  1.4276 5.0296  1.5268 2.454329       2.090245  
1 1 1 14  -27 20 f 4.7955  1.3933 0.0000  0.0000  ?       ?       0.2611  0.1415  ?       ?      4.7955  1.3933 ?              ?         
1 1 1 14  -26 0  o 18.935  0.9740 3.7008  0.3668  3.5006  0.5386  3.8739  0.5008  18.423  1.4618 19.447  1.2876 -1.023697      1.948018  
1 1 1 14  -26 1  o 6.7430  1.9941 0.1915  0.3054  0.1460  0.3245  0.5441  0.9036  5.0990  2.0584 8.3871  3.4160 -3.288072      3.988253  
1 1 1 14  -26 2  o 20.632  0.8564 4.3370  0.3526  4.2278  0.4809  4.4640  0.5186  20.362  1.1808 20.902  1.2406 -0.5401325     1.712723  
1 1 1 14  -26 3  o 24.074  1.2633 5.9269  0.6082  5.9269  0.6082  ?       ?       24.074  1.2633 ?       ?      ?              ?         
1 1 1 14  -26 4  o 4.0762  1.6886 0.0000  0.0000  ?       ?       0.0574  0.2250  ?       ?      4.0762  1.6886 ?              ?         
1 1 1 14  -26 5  o 20.999  1.1511 4.4965  0.4834  4.4965  0.4834  ?       ?       20.999  1.1511 ?       ?      ?              ?         
1 1 1 14  -26 6  o 14.392  1.1524 2.1138  0.3317  2.1138  0.3317  ?       ?       14.392  1.1524 ?       ?      ?              ?         
1 1 1 14  -26 7  o 9.1057  1.2675 0.0000  0.0000  ?       ?       0.8504  0.2308  ?       ?      9.1057  1.2675 ?              ?         
1 1 1 14  -26 8  o 12.153  1.0791 0.9276  0.1977  2.7810  0.5564  0.6597  0.2115  16.296  1.7070 8.0100  1.3205 8.286481       2.158111  
1 1 1 14  -26 10 o 8.7547  1.0423 0.8377  0.1699  0.6823  0.2685  0.9415  0.2194  7.9138  1.7431 9.5957  1.1433 -1.681828      2.084614  
1 1 1 14  -26 11 o 17.473  1.0409 3.1207  0.3637  3.1207  0.3637  ?       ?       17.473  1.0409 ?       ?      ?              ?         
1 1 1 14  -26 12 o 3.5002  1.4443 0.0000  0.0000  ?       ?       0.0497  0.1636  ?       ?      3.5002  1.4443 ?              ?         
1 1 1 14  -26 13 o 3.5115  1.4490 0.0000  0.0000  ?       ?       0.0516  0.1647  ?       ?      3.5115  1.4490 ?              ?         
1 1 1 14  -26 14 o 13.793  0.7518 1.9621  0.2072  1.9263  0.2859  2.0019  0.3008  13.667  1.0458 13.919  1.0804 -0.2514181     1.503657  
1 1 1 14  -26 15 o 6.2564  0.7825 0.1386  0.1481  1.1131  0.2361  -0.4937 0.1902  10.363  1.1390 2.1496  1.0732 8.213728       1.564972  
1 1 1 14  -26 16 o 3.7349  1.5527 0.0590  0.1913  0.0590  0.1913  ?       ?       3.7349  1.5527 ?       ?      ?              ?         
1 1 1 14  -26 17 o 7.5952  0.8898 0.5573  0.1254  0.9590  0.2137  0.3466  0.1548  9.5912  1.1142 5.5991  1.3875 3.992116       1.779503  
1 1 1 14  -26 18 o 3.7452  1.4301 0.0000  0.0000  ?       ?       0.1156  0.1494  ?       ?      3.7452  1.4301 ?              ?         
1 1 1 14  -26 19 o 6.7351  0.9497 0.5081  0.1242  0.3789  0.1825  0.6195  0.1694  5.7820  1.5474 7.6881  1.1016 -1.906116      1.899424  
1 1 1 14  -26 20 o 4.2725  1.0344 0.1733  0.1402  -0.6509 0.3448  0.3366  0.1535  3.0851  1.5239 5.4598  1.3990 -2.374746      2.068729  
1 1 1 14  -26 21 f 4.8140  1.2489 -0.0989 0.1365  0.7340  0.3663  -0.2333 0.1471  7.4462  2.2612 2.1818  1.0610 5.264376       2.497708  
1 1 1 14  -26 22 o 18.959  2.7512 0.0000  0.0000  ?       ?       5.0521  1.0432  ?       ?      18.959  2.7512 ?              ?         
1 1 1 14  -25 0  o 17.699  1.2055 3.1794  0.4267  3.1794  0.4267  ?       ?       17.699  1.2055 ?       ?      ?              ?         
1 1 1 14  -25 1  o 28.542  1.3711 8.3007  0.7827  8.3007  0.7827  ?       ?       28.542  1.3711 ?       ?      ?              ?         
1 1 1 14  -25 2  o 13.126  0.9083 1.6641  0.2317  1.2416  0.2948  2.3477  0.3749  11.045  1.3344 15.207  1.2326 -4.162493      1.816567  
1 1 1 14  -25 3  o 9.5297  1.1894 0.9996  0.2124  0.5833  0.3054  1.3893  0.2955  7.3661  2.0154 11.693  1.2637 -4.327163      2.378818  
1 1 1 14  -25 4  o 27.557  1.3196 7.8232  0.7175  8.1163  1.1174  7.6177  0.9359  27.923  2.0009 27.191  1.7209 0.7315865      2.639147  
1 1 1 14  -25 5  o 3.7923  1.6235 0.0000  0.0000  ?       ?       -0.0012 0.2196  ?       ?      3.7923  1.6235 ?              ?         
1 1 1 14  -25 6  o 26.941  1.2900 7.3948  0.6951  7.3948  0.6951  ?       ?       26.941  1.2900 ?       ?      ?              ?         
1 1 1 14  -25 7  o 12.603  1.1090 0.0000  0.0000  ?       ?       1.6121  0.2795  ?       ?      12.603  1.1090 ?              ?         
1 1 1 14  -25 8  o 5.0807  1.2566 0.2475  0.1565  0.1548  0.2693  0.2947  0.1922  4.8361  1.9025 5.3253  1.6423 -0.4891672     2.513275  
1 1 1 14  -25 9  o 5.5656  1.6052 0.0000  0.0000  ?       ?       0.3289  0.1885  ?       ?      5.5656  1.6052 ?              ?         
1 1 1 14  -25 11 o 5.6113  1.8487 0.3230  0.2405  0.3230  0.2405  ?       ?       5.6113  1.8487 ?       ?      ?              ?         
1 1 1 14  -25 14 o 3.3834  1.4878 -0.0315 0.1942  -0.0315 0.1942  ?       ?       3.3834  1.4878 ?       ?      ?              ?         
1 1 1 14  -25 16 o 6.0704  1.0325 0.5150  0.1529  -0.2679 0.3417  0.7111  0.1710  3.8248  1.7908 8.3160  1.0283 -4.491186      2.064998  
1 1 1 14  -25 17 o 7.9432  2.0418 0.4554  0.3212  0.2656  0.3472  1.5789  0.8447  5.4962  2.1609 10.390  3.4649 -4.894031      4.083549  
1 1 1 14  -25 18 o 11.986  1.5932 0.9963  0.1966  0.8915  0.2021  2.8512  0.8504  9.2589  1.0912 14.713  2.9937 -5.454415      3.186385  
1 1 1 14  -25 19 o 3.7707  1.0338 0.1019  0.1166  0.0013  0.1794  0.1755  0.1534  3.3489  1.4512 4.1926  1.4727 -0.8437479     2.067527  
1 1 1 14  -25 20 o 2.5597  1.1716 0.0000  0.0000  ?       ?       -0.0815 0.1360  ?       ?      2.5597  1.1716 ?              ?         
1 1 1 14  -25 21 o 3.6988  1.4002 0.0000  0.0000  ?       ?       0.1197  0.1422  ?       ?      3.6988  1.4002 ?              ?         
1 1 1 14  -25 22 o 6.0473  1.3587 0.0000  0.0000  ?       ?       0.4147  0.1603  ?       ?      6.0473  1.3587 ?              ?         
1 1 1 14  -25 23 o 3.2342  0.9967 -0.0069 0.1241  -0.0837 0.1829  0.0588  0.1690  2.9858  1.3633 3.4827  1.4543 -0.4968884     1.993412  
1 1 1 14  -24 0  o 22.608  1.3487 5.3903  0.5932  4.2332  0.8721  6.3865  0.8092  20.203  2.1584 25.012  1.6176 -4.808990      2.697315  
1 1 1 14  -24 1  o 32.055  1.5232 10.565  0.9721  9.3668  1.3126  12.021  1.4466  30.042  2.1847 34.068  2.1230 -4.026022      3.046313  
1 1 1 14  -24 2  o 7.8698  1.9018 0.6619  0.2964  0.6619  0.2964  ?       ?       7.8698  1.9018 ?       ?      ?              ?         
1 1 1 14  -24 3  o 16.356  1.2004 2.7057  0.3927  2.7057  0.3927  ?       ?       16.356  1.2004 ?       ?      ?              ?         
1 1 1 14  -24 4  f 5.6249  1.9647 0.2941  0.2727  0.2941  0.2727  ?       ?       5.6249  1.9647 ?       ?      ?              ?         
1 1 1 14  -24 5  o 36.741  1.6354 13.800  1.2017  13.800  1.2017  ?       ?       36.741  1.6354 ?       ?      ?              ?         
1 1 1 14  -24 6  o 13.221  1.0927 0.0000  0.0000  ?       ?       1.7667  0.2889  ?       ?      13.221  1.0927 ?              ?         
1 1 1 14  -24 7  o 14.384  0.8018 2.1005  0.2300  1.9667  0.3303  2.2263  0.3204  13.931  1.1857 14.838  1.0798 -0.9076004     1.603674  
1 1 1 14  -24 11 o 7.3925  0.9169 0.5855  0.1697  -0.2167 0.2430  1.3488  0.2371  3.2526  1.5188 11.532  1.0278 -8.279819      1.833880  
1 1 1 14  -24 12 o 6.5702  1.2576 0.3720  0.1426  0.6779  0.3256  0.2994  0.1587  7.8399  2.0526 5.3005  1.4538 2.539379       2.515276  
1 1 1 14  -24 13 o 6.7139  1.9395 0.2900  0.3068  0.2750  0.3298  0.3871  0.8366  5.6686  2.1364 7.7593  3.2376 -2.090702      3.878989  
1 1 1 14  -24 14 o 8.9023  3.4674 0.0000  0.0000  ?       ?       0.8116  0.8891  ?       ?      8.9023  3.4674 ?              ?         
1 1 1 14  -24 15 o 12.154  0.6991 1.4907  0.1688  1.3362  0.2240  1.6940  0.2569  11.437  0.9793 12.872  0.9979 -1.435498      1.398195  
1 1 1 14  -24 17 o 9.3937  0.9005 0.0000  0.0000  ?       ?       0.9025  0.1692  ?       ?      9.3937  0.9005 ?              ?         
1 1 1 14  -24 18 o 9.2161  0.6869 0.8764  0.1240  0.8592  0.1948  0.8882  0.1608  9.1127  1.0691 9.3195  0.8627 -0.2067909     1.373751  
1 1 1 14  -24 19 o 6.3005  0.8858 0.2021  0.1129  1.0069  0.2505  -0.0029 0.1264  9.7688  1.2822 2.8322  1.2226 6.936682       1.771637  
1 1 1 14  -24 20 o 5.4717  0.8678 0.3596  0.1143  -0.0158 0.1819  0.6047  0.1470  3.2972  1.4450 7.6462  0.9612 -4.348981      1.735532  
1 1 1 14  -24 21 o 3.9324  1.3769 0.0000  0.0000  ?       ?       0.1536  0.1340  ?       ?      3.9324  1.3769 ?              ?         
1 1 1 14  -24 22 o 2.7985  1.3114 -0.1542 0.1848  -0.1542 0.1848  ?       ?       2.7985  1.3114 ?       ?      ?              ?         
1 1 1 14  -24 23 f 11.932  0.6912 1.4768  0.1634  1.3595  0.2141  1.6403  0.2529  11.394  0.9396 12.470  1.0141 -1.075594      1.382489  
1 1 1 14  -23 0  o 15.836  1.1535 0.0000  0.0000  ?       ?       2.5303  0.3654  ?       ?      15.836  1.1535 ?              ?         
1 1 1 14  -23 1  o 36.432  1.1907 13.530  0.8669  13.692  1.2067  13.358  1.2462  36.672  1.6453 36.192  1.7216 0.4799995      2.381399  
1 1 1 14  -23 2  o 6.3166  1.1788 0.2785  0.1865  0.8523  0.2975  -0.0934 0.2395  9.0026  1.7139 3.6307  1.6188 5.371902       2.357544  
1 1 1 14  -23 3  o 11.170  1.4093 1.2643  0.3148  1.2643  0.3148  ?       ?       11.170  1.4093 ?       ?      ?              ?         
1 1 1 14  -23 4  o 21.517  1.1603 4.6723  0.4993  4.6723  0.4993  ?       ?       21.517  1.1603 ?       ?      ?              ?         
1 1 1 14  -23 5  o 11.585  1.3133 1.3587  0.3043  1.3587  0.3043  ?       ?       11.585  1.3133 ?       ?      ?              ?         
1 1 1 14  -23 6  o 20.371  1.1496 4.1918  0.4684  4.1918  0.4684  ?       ?       20.371  1.1496 ?       ?      ?              ?         
1 1 1 14  -23 8  o 7.1672  2.0162 0.5455  0.3011  0.5455  0.3011  ?       ?       7.1672  2.0162 ?       ?      ?              ?         
1 1 1 14  -23 9  o 15.297  1.9190 3.4095  0.5356  4.7923  0.6545  0.6068  0.9318  21.681  1.5095 8.9136  3.5287 12.76715       3.838031  
1 1 1 14  -23 10 o 25.899  1.3804 7.0690  0.5822  7.1610  0.6587  6.7407  1.2449  26.564  1.2398 25.233  2.4667 1.330589       2.760775  
1 1 1 14  -23 11 o 2.0883  1.0420 0.0000  0.0000  ?       ?       -0.4710 0.1777  ?       ?      2.0883  1.0420 ?              ?         
1 1 1 14  -23 13 f 7.7868  1.1136 0.0000  0.0000  ?       ?       0.6167  0.1734  ?       ?      7.7868  1.1136 ?              ?         
1 1 1 14  -23 14 o 3.5523  1.0451 0.0404  0.1208  -0.0082 0.1994  0.0685  0.1518  3.5641  1.5369 3.5405  1.4166 0.2356100E-01  2.090199  
1 1 1 14  -23 15 o 5.0162  1.4708 0.0000  0.0000  ?       ?       0.2656  0.1570  ?       ?      5.0162  1.4708 ?              ?         
1 1 1 14  -23 16 o 13.360  0.7468 1.8172  0.1953  1.8637  0.3114  1.7870  0.2507  13.471  1.1559 13.249  0.9460 0.2222137      1.493675  
1 1 1 14  -23 17 o 3.2760  1.4794 -0.0861 0.2060  -0.0861 0.2060  ?       ?       3.2760  1.4794 ?       ?      ?              ?         
1 1 1 14  -23 18 o 3.5917  1.3233 0.0000  0.0000  ?       ?       0.1119  0.1252  ?       ?      3.5917  1.3233 ?              ?         
1 1 1 14  -23 19 o 3.5547  1.3609 0.0000  0.0000  ?       ?       0.0980  0.1356  ?       ?      3.5547  1.3609 ?              ?         
1 1 1 14  -23 21 o 5.3329  1.3956 0.3162  0.1506  0.3162  0.1506  ?       ?       5.3329  1.3956 ?       ?      ?              ?         
1 1 1 14  -23 22 o 4.2535  1.3921 0.0000  0.0000  ?       ?       0.1923  0.1364  ?       ?      4.2535  1.3921 ?              ?         
1 1 1 14  -23 23 o 2.5700  1.2308 0.0000  0.0000  ?       ?       -0.2208 0.1796  ?       ?      2.5700  1.2308 ?              ?         
1 1 1 14  -23 24 o 3.1502  1.0748 -0.3331 0.1995  -0.5334 0.3397  -0.2277 0.2464  3.1938  1.5658 3.1066  1.4729 0.8719254E-01  2.149682  
1 1 1 14  -22 0  o 10.313  1.0411 1.0810  0.2132  1.0340  0.3170  1.1198  0.2880  10.099  1.5697 10.527  1.3680 -0.4281702     2.082211  
1 1 1 14  -22 1  o 23.907  0.9311 5.7688  0.4451  5.7089  0.6209  5.8320  0.6382  23.781  1.3055 24.033  1.3278 -0.2512264     1.862131  
1 1 1 14  -22 2  o 17.650  1.2118 3.1407  0.4278  3.1407  0.4278  ?       ?       17.650  1.2118 ?       ?      ?              ?         
1 1 1 14  -22 3  o 25.489  1.2961 6.5596  0.6607  6.5596  0.6607  ?       ?       25.489  1.2961 ?       ?      ?              ?         
1 1 1 14  -22 4  o 20.979  0.8740 4.4371  0.3663  4.3551  0.5036  4.5291  0.5336  20.777  1.2119 21.181  1.2597 -0.4034367     1.748010  
1 1 1 14  -22 5  o 14.565  1.9333 3.2088  0.5025  4.1598  0.5832  0.4692  0.9899  20.263  1.4391 8.8671  3.5888 11.39623       3.866590  
1 1 1 14  -22 6  o 31.774  1.4788 10.719  0.8488  11.236  1.0195  9.5523  1.5321  33.267  1.5323 30.281  2.5298 2.985533       2.957677  
1 1 1 14  -22 7  o 30.370  1.3899 9.3413  0.8442  9.3413  0.8442  ?       ?       30.370  1.3899 ?       ?      ?              ?         
1 1 1 14  -22 8  o 25.582  1.2250 6.6113  0.6268  6.6113  0.6268  ?       ?       25.582  1.2250 ?       ?      ?              ?         
1 1 1 14  -22 9  o 11.125  0.8753 1.2435  0.1894  0.8864  0.2555  1.6795  0.2823  9.3488  1.3666 12.901  1.0942 -3.552055      1.750685  
1 1 1 14  -22 10 o 10.359  1.2684 1.0868  0.2628  1.0868  0.2628  ?       ?       10.359  1.2684 ?       ?      ?              ?         
1 1 1 14  -22 11 o 3.7288  1.0080 -0.0277 0.1401  -0.5263 0.2371  0.2397  0.1736  2.5635  1.2657 4.8941  1.5691 -2.330607      2.015968  
1 1 1 14  -22 12 f 11.931  0.9390 1.3765  0.2002  1.6095  0.3944  1.2957  0.2324  12.537  1.5731 11.325  1.0258 1.211964       1.877996  
1 1 1 14  -22 13 o 14.045  0.9225 2.0352  0.2500  1.4054  0.3470  2.7148  0.3605  11.718  1.4806 16.371  1.1009 -4.652513      1.845036  
1 1 1 14  -22 14 o 8.4018  1.2640 0.7204  0.2124  0.7204  0.2124  ?       ?       8.4018  1.2640 ?       ?      ?              ?         
1 1 1 14  -22 15 f 19.188  0.7226 3.7086  0.2737  3.5498  0.3564  3.9371  0.4275  18.711  0.9523 19.664  1.0869 -0.9532261     1.445107  
1 1 1 14  -22 16 o 2.8755  1.3054 -0.0881 0.1627  -0.0881 0.1627  ?       ?       2.8755  1.3054 ?       ?      ?              ?         
1 1 1 14  -22 17 o 5.7480  1.3776 0.3558  0.1565  0.3558  0.1565  ?       ?       5.7480  1.3776 ?       ?      ?              ?         
1 1 1 14  -22 18 o 9.2390  0.8362 0.0000  0.0000  ?       ?       0.8690  0.1545  ?       ?      9.2390  0.8362 ?              ?         
1 1 1 14  -22 19 o 8.9514  0.6252 0.7829  0.1093  1.0602  0.1759  0.6084  0.1395  10.191  0.8632 7.7119  0.9047 2.478980       1.250419  
1 1 1 14  -22 20 o 2.8699  1.2063 0.0000  0.0000  ?       ?       0.0194  0.1175  ?       ?      2.8699  1.2063 ?              ?         
1 1 1 14  -22 22 o 4.3936  1.1425 -0.2501 0.1416  0.5727  0.3111  -0.4652 0.1590  6.9111  2.0809 1.8761  0.9440 5.035033       2.285052  
1 1 1 14  -22 23 o 3.5963  1.0386 -0.0243 0.1288  -0.1874 0.1653  0.2277  0.2055  2.5061  1.1956 4.6865  1.6985 -2.180319      2.077135  
1 1 1 14  -22 24 o 5.1099  1.3379 0.2819  0.1824  0.2098  0.2929  0.3275  0.2331  4.8783  1.9614 5.3414  1.8200 -0.4631219     2.675711  
1 1 1 14  -21 0  o 45.499  1.6938 21.533  1.5017  22.724  1.9522  19.807  2.3502  47.210  2.0676 43.789  2.6835 3.420731       3.387639  
1 1 1 14  -21 1  o 36.235  1.6629 0.0000  0.0000  ?       ?       13.295  1.2051  ?       ?      36.235  1.6629 ?              ?         
1 1 1 14  -21 2  o 24.112  1.4473 5.3324  0.5913  4.8698  0.6644  7.0941  1.2965  21.953  1.5132 26.271  2.4675 -4.318356      2.894582  
1 1 1 14  -21 3  o 38.803  1.5950 15.863  1.1889  17.449  1.5357  13.489  1.8782  41.442  1.8528 36.164  2.5968 5.278217       3.190055  
1 1 1 14  -21 4  o 38.592  1.7195 15.103  1.3272  15.103  1.3272  ?       ?       38.592  1.7195 ?       ?      ?              ?         
1 1 1 14  -21 5  o 23.647  1.2417 5.6332  0.5872  5.6332  0.5872  ?       ?       23.647  1.2417 ?       ?      ?              ?         
1 1 1 14  -21 6  o 35.430  1.5782 12.706  1.1184  12.706  1.1184  ?       ?       35.430  1.5782 ?       ?      ?              ?         
1 1 1 14  -21 7  o 29.783  1.3655 8.9596  0.8134  8.9596  0.8134  ?       ?       29.783  1.3655 ?       ?      ?              ?         
1 1 1 14  -21 8  o 25.388  1.2276 6.5056  0.6233  6.5056  0.6233  ?       ?       25.388  1.2276 ?       ?      ?              ?         
1 1 1 14  -21 9  o 34.128  1.5148 11.819  1.0188  13.030  1.6112  11.013  1.3151  35.502  2.2691 32.755  2.0074 2.746742       3.029616  
1 1 1 14  -21 10 o 20.912  1.6372 4.4518  0.6847  4.4518  0.6847  ?       ?       20.912  1.6372 ?       ?      ?              ?         
1 1 1 14  -21 11 f 14.641  1.0055 2.1605  0.2944  2.1605  0.2944  ?       ?       14.641  1.0055 ?       ?      ?              ?         
1 1 1 14  -21 12 o 13.062  1.0268 1.7204  0.2683  1.7204  0.2683  ?       ?       13.062  1.0268 ?       ?      ?              ?         
1 1 1 14  -21 13 o 15.840  0.9598 2.5305  0.3041  2.5305  0.3041  ?       ?       15.840  0.9598 ?       ?      ?              ?         
1 1 1 14  -21 14 o 34.837  1.5271 12.423  1.0640  12.423  1.0640  ?       ?       34.837  1.5271 ?       ?      ?              ?         
1 1 1 14  -21 15 o 17.930  0.6937 3.2429  0.2462  3.1804  0.3243  3.3278  0.3783  17.741  0.9139 18.119  1.0438 -0.3778324     1.387389  
1 1 1 14  -21 17 o 12.420  0.8506 0.0000  0.0000  ?       ?       1.5606  0.2113  ?       ?      12.420  0.8506 ?              ?         
1 1 1 14  -21 19 o 6.4209  1.0993 0.3313  0.1110  0.7017  0.2829  0.2639  0.1206  7.8974  1.8259 4.9444  1.2246 2.952964       2.198543  
1 1 1 14  -21 20 o 6.2652  2.7733 0.0000  0.0000  ?       ?       0.0731  0.6884  ?       ?      6.2652  2.7733 ?              ?         
1 1 1 14  -21 22 o 2.0722  1.0338 0.0000  0.0000  ?       ?       -0.4426 0.1747  ?       ?      2.0722  1.0338 ?              ?         
1 1 1 14  -21 23 o 5.8114  1.2538 0.3759  0.1581  0.3085  0.2069  0.4705  0.2451  5.2685  1.7150 6.3543  1.8294 -1.085742      2.507569  
1 1 1 14  -21 24 o 5.2984  1.8692 0.3114  0.2474  0.3114  0.2474  ?       ?       5.2984  1.8692 ?       ?      ?              ?         
1 1 1 14  -20 0  o 50.290  3.0754 26.116  3.0932  26.116  3.0932  ?       ?       50.290  3.0754 ?       ?      ?              ?         
1 1 1 14  -20 2  o 10.275  1.0721 0.9900  0.2022  1.6817  0.3393  0.6095  0.2517  12.930  1.3123 7.6202  1.6958 5.309310       2.144230  
1 1 1 14  -20 3  o 58.651  1.7923 35.067  2.0971  36.887  3.1018  33.535  2.8461  60.022  2.5839 57.280  2.4844 2.741772       3.584514  
1 1 1 14  -20 4  o 49.057  1.5094 24.393  1.4778  25.694  2.1788  23.285  2.0111  50.251  2.1679 47.863  2.1009 2.388401       3.018879  
1 1 1 14  -20 5  o 17.784  1.1304 3.1784  0.4020  3.1784  0.4020  ?       ?       17.784  1.1304 ?       ?      ?              ?         
1 1 1 14  -20 6  o 47.479  2.0809 23.113  1.9560  25.147  3.0319  21.662  2.5599  49.167  3.0833 45.791  2.7952 3.375946       4.161738  
1 1 1 14  -20 7  o 38.834  2.4660 15.506  1.9153  15.506  1.9153  ?       ?       38.834  2.4660 ?       ?      ?              ?         
1 1 1 14  -20 8  o 39.905  1.7468 16.158  1.3941  16.158  1.3941  ?       ?       39.905  1.7468 ?       ?      ?              ?         
1 1 1 14  -20 9  o 23.869  0.8430 5.6857  0.3994  5.3304  0.5275  6.1630  0.6114  23.010  1.1463 24.728  1.2364 -1.718180      1.686027  
1 1 1 14  -20 10 o 25.227  0.8813 6.4335  0.4441  6.6967  0.6217  6.1594  0.6345  25.762  1.2066 24.692  1.2849 1.069962       1.762586  
1 1 1 14  -20 11 f 24.851  1.1742 6.2316  0.5836  6.2316  0.5836  ?       ?       24.851  1.1742 ?       ?      ?              ?         
1 1 1 14  -20 12 o 5.9541  1.4002 0.0000  0.0000  ?       ?       0.3737  0.1641  ?       ?      5.9541  1.4002 ?              ?         
1 1 1 14  -20 13 o 21.462  0.7741 4.6475  0.3320  4.9475  0.4755  4.3622  0.4636  22.141  1.0738 20.783  1.1154 1.358521       1.548298  
1 1 1 14  -20 14 o 19.324  0.9744 3.7662  0.3766  3.7662  0.3766  ?       ?       19.324  0.9744 ?       ?      ?              ?         
1 1 1 14  -20 15 o 19.220  0.9479 3.7273  0.3644  3.7273  0.3644  ?       ?       19.220  0.9479 ?       ?      ?              ?         
1 1 1 14  -20 16 o 7.2108  1.9577 0.5634  0.2896  0.5634  0.2896  ?       ?       7.2108  1.9577 ?       ?      ?              ?         
1 1 1 14  -20 17 o 5.2067  1.6837 -0.3124 0.2506  -0.4065 0.2674  0.3677  0.7188  3.0178  1.4584 7.3955  3.0351 -4.377734      3.367328  
1 1 1 14  -20 18 o 6.0296  1.6772 0.0793  0.1377  0.0448  0.1407  0.8552  0.6674  3.2951  1.3461 8.7640  3.0724 -5.468922      3.354354  
1 1 1 14  -20 19 o 5.7406  0.8022 0.3331  0.0869  0.4385  0.1433  0.2719  0.1093  6.4329  1.1561 5.0483  1.1125 1.384695       1.604422  
1 1 1 14  -20 20 o 2.2585  0.7473 -0.1330 0.0865  -0.0515 0.1223  -0.2147 0.1224  2.5478  1.1457 1.9693  0.9599 0.5784731      1.494679  
1 1 1 14  -20 21 o 6.0868  0.8456 0.3501  0.1036  0.7278  0.1705  0.1292  0.1304  8.4110  1.0134 3.7625  1.3540 4.648553       1.691269  
1 1 1 14  -20 22 o 6.6225  0.8832 0.5026  0.1119  0.7454  0.1553  0.2400  0.1615  8.5158  0.9116 4.7292  1.5130 3.786625       1.766352  
1 1 1 14  -20 23 o 2.8640  0.9401 -0.1276 0.1241  -0.1386 0.1554  -0.1083 0.2062  2.5665  1.2027 3.1615  1.4453 -0.5950239     1.880233  
1 1 1 14  -19 0  f 34.510  2.1029 0.0000  0.0000  ?       ?       12.053  1.4514  ?       ?      34.510  2.1029 ?              ?         
1 1 1 14  -19 1  o 32.982  1.1079 10.934  0.7302  10.485  1.0082  11.428  1.0589  32.273  1.5621 33.692  1.5715 -1.419170      2.215775  
1 1 1 14  -19 2  o 37.578  1.1996 14.138  0.8974  15.218  1.3503  13.284  1.2011  38.847  1.7380 36.309  1.6540 2.538059       2.399225  
1 1 1 14  -19 3  o 40.542  1.7923 16.745  1.4515  16.531  2.0960  16.942  2.0121  40.273  2.6023 40.811  2.4652 -0.5376091     3.584534  
1 1 1 14  -19 4  o 39.058  1.7391 14.836  1.3009  17.927  2.2598  13.304  1.5910  41.896  2.6969 36.219  2.1963 5.676476       3.478105  
1 1 1 14  -19 5  o 46.689  1.4323 22.068  1.3370  21.831  1.8619  22.319  1.9211  46.437  2.0047 46.941  2.0462 -0.5036621     2.864615  
1 1 1 14  -19 6  o 42.998  1.8672 18.703  1.6057  18.703  1.6057  ?       ?       42.998  1.8672 ?       ?      ?              ?         
1 1 1 14  -19 7  f 28.500  0.9655 8.1283  0.5474  7.7272  0.7305  8.6418  0.8266  27.710  1.3182 29.290  1.4110 -1.580572      1.930926  
1 1 1 14  -19 8  o 38.458  1.2069 14.940  0.9263  14.595  1.2632  15.341  1.3625  37.990  1.6625 38.927  1.7501 -0.9365387     2.413876  
1 1 1 14  -19 9  o 30.497  1.3758 9.3819  0.8392  9.3819  0.8392  ?       ?       30.497  1.3758 ?       ?      ?              ?         
1 1 1 14  -19 10 o 37.471  1.1713 14.149  0.8732  13.515  1.1665  14.957  1.3168  36.539  1.5962 38.402  1.7145 -1.863651      2.342534  
1 1 1 14  -19 11 o 16.369  0.7234 2.6679  0.2356  2.3752  0.3157  3.0359  0.3540  15.365  1.0273 17.373  1.0187 -2.007080      1.446742  
1 1 1 14  -19 12 o 16.402  0.7170 2.5551  0.2280  2.0929  0.2834  3.4031  0.3839  14.421  0.9827 18.382  1.0443 -3.960521      1.433977  
1 1 1 14  -19 13 o 37.211  2.3156 14.361  1.7233  14.361  1.7233  ?       ?       37.211  2.3156 ?       ?      ?              ?         
1 1 1 14  -19 14 o 34.690  1.6512 12.589  1.1424  13.199  1.5861  11.932  1.6466  35.631  2.2258 33.749  2.4395 1.882019       3.302311  
1 1 1 14  -19 15 o 10.619  1.7225 1.4065  0.2058  1.4472  0.2132  0.8512  0.7877  11.987  0.8893 9.2510  3.3283 2.735813       3.445013  
1 1 1 14  -19 16 o 9.4906  1.6381 0.2824  0.1449  0.2164  0.1472  2.3122  0.8165  4.6132  1.4401 14.368  2.9427 -9.754787      3.276184  
1 1 1 14  -19 17 o 6.9929  0.7206 0.5273  0.0931  0.3766  0.1400  0.6467  0.1246  5.9757  1.2135 8.0101  0.7776 -2.034359      1.441263  
1 1 1 14  -19 18 o 10.788  0.7857 1.1753  0.1695  1.1753  0.1695  ?       ?       10.788  0.7857 ?       ?      ?              ?         
1 1 1 14  -19 19 o 13.276  0.6661 1.7691  0.1749  1.9218  0.2724  1.6620  0.2281  13.747  0.9906 12.805  0.8906 0.9424725      1.332129  
1 1 1 14  -19 20 o 9.8182  0.7154 0.9765  0.1405  0.9765  0.1405  ?       ?       9.8182  0.7154 ?       ?      ?              ?         
1 1 1 14  -19 21 o 5.1881  1.4060 0.0000  0.0000  ?       ?       0.2939  0.1495  ?       ?      5.1881  1.4060 ?              ?         
1 1 1 14  -19 22 o 2.4773  1.2077 0.0000  0.0000  ?       ?       -0.3287 0.1942  ?       ?      2.4773  1.2077 ?              ?         
1 1 1 14  -19 23 o 3.5423  1.5651 0.0000  0.0000  ?       ?       -0.0309 0.2179  ?       ?      3.5423  1.5651 ?              ?         
1 1 1 14  -19 24 o 6.4294  2.8498 0.2448  0.7301  0.2448  0.7301  ?       ?       6.4294  2.8498 ?       ?      ?              ?         
1 1 1 14  -18 0  o 9.4518  1.7980 0.0000  0.0000  ?       ?       0.9286  0.3276  ?       ?      9.4518  1.7980 ?              ?         
1 1 1 14  -18 1  o 41.156  1.8441 17.171  1.5165  16.176  2.1259  18.201  2.1638  39.931  2.6620 42.381  2.5528 -2.450089      3.688211  
1 1 1 14  -18 2  o 98.414  3.0236 99.932  5.9205  106.815 8.9354  94.546  7.9046  101.299 4.4104 95.530  4.1372 5.769325       6.047200  
1 1 1 14  -18 4  o 38.723  1.2306 14.958  0.9469  13.910  1.2551  16.343  1.4425  37.172  1.6883 40.273  1.7909 -3.101788      2.461175  
1 1 1 14  -18 6  o 31.845  1.0400 10.203  0.6623  10.362  0.9353  10.043  0.9381  32.095  1.4570 31.595  1.4845 0.5007782      2.080072  
1 1 1 14  -18 7  o 68.899  2.0924 48.621  2.8798  50.310  4.1992  47.122  3.9568  70.003  2.9993 67.795  2.9182 2.207794       4.184720  
1 1 1 14  -18 8  o 27.433  0.9399 7.5737  0.5154  7.7423  0.7223  7.3988  0.7356  27.748  1.3015 27.119  1.3563 0.6289234      1.879704  
1 1 1 14  -18 9  o 26.843  0.9163 7.2544  0.4917  7.5026  0.6933  7.0033  0.6973  27.308  1.2694 26.377  1.3219 0.9309711      1.832688  
1 1 1 14  -18 10 o 6.8191  1.7048 0.4893  0.2321  0.4893  0.2321  ?       ?       6.8191  1.7048 ?       ?      ?              ?         
1 1 1 14  -18 11 o 30.037  1.5432 8.9522  0.9101  11.779  1.4207  6.9851  1.1852  33.966  2.0914 26.109  2.2697 7.857336       3.086337  
1 1 1 14  -18 12 o 22.622  1.2350 4.7675  0.4143  4.5705  0.4494  5.8823  1.0690  21.314  1.0542 23.929  2.2336 -2.615108      2.469915  
1 1 1 14  -18 13 o 28.289  0.9440 8.0700  0.5293  7.9063  0.7000  8.2885  0.8089  27.975  1.2512 28.603  1.4140 -0.6279716     1.888087  
1 1 1 14  -18 14 o 21.338  1.0142 4.5861  0.4328  4.5861  0.4328  ?       ?       21.338  1.0142 ?       ?      ?              ?         
1 1 1 14  -18 15 o 7.5929  1.0711 0.5818  0.1627  0.5818  0.1627  ?       ?       7.5929  1.0711 ?       ?      ?              ?         
1 1 1 14  -18 16 o 3.1518  1.3041 0.0287  0.1340  0.0287  0.1340  ?       ?       3.1518  1.3041 ?       ?      ?              ?         
1 1 1 14  -18 17 o 16.936  0.7696 2.9008  0.2597  2.9665  0.3858  2.8463  0.3513  17.103  1.1279 16.769  1.0474 0.3340607      1.539166  
1 1 1 14  -18 18 o 15.322  0.6243 2.2535  0.1817  2.0175  0.2200  2.7600  0.3224  14.143  0.7779 16.502  0.9768 -2.358438      1.248664  
1 1 1 14  -18 19 o 16.186  0.6175 2.6190  0.1938  2.5227  0.2436  2.7852  0.3198  15.807  0.7704 16.564  0.9652 -0.7571354     1.234988  
1 1 1 14  -18 21 o 2.9956  1.3243 -0.0361 0.1563  -0.0361 0.1563  ?       ?       2.9956  1.3243 ?       ?      ?              ?         
1 1 1 14  -18 23 o 9.2169  1.3261 0.0000  0.0000  ?       ?       0.8996  0.2445  ?       ?      9.2169  1.3261 ?              ?         
1 1 1 14  -17 0  o 31.303  1.4943 9.8339  0.9355  9.8339  0.9355  ?       ?       31.303  1.4943 ?       ?      ?              ?         
1 1 1 14  -17 1  o 109.766 3.3518 123.683 7.3005  134.604 11.199  115.613 9.6269  113.786 4.9213 105.746 4.5519 8.040665       6.703644  
1 1 1 14  -17 2  f 32.230  1.5002 10.427  0.9671  10.427  0.9671  ?       ?       32.230  1.5002 ?       ?      ?              ?         
1 1 1 14  -17 3  o 67.626  2.0403 46.289  2.7544  48.123  4.0474  44.707  3.7591  68.852  2.9392 66.400  2.8307 2.452904       4.080640  
1 1 1 14  -17 4  o 33.328  1.0975 11.144  0.7310  11.493  1.0580  10.825  1.0113  33.826  1.5639 32.830  1.5401 0.9955521      2.194912  
1 1 1 14  -17 5  o 68.754  2.0721 47.604  2.8282  51.798  4.3292  44.481  3.7354  71.329  3.0347 66.179  2.8222 5.150154       4.144190  
1 1 1 14  -17 7  o 44.488  1.3726 19.930  1.2190  19.227  1.6634  20.745  1.7915  43.651  1.9054 45.325  1.9763 -1.674801      2.745170  
1 1 1 14  -17 8  o 22.281  0.9584 4.9423  0.4163  5.1989  0.6758  4.7854  0.5284  22.731  1.4864 21.831  1.2103 0.9000931      1.916827  
1 1 1 14  -17 9  o 18.245  1.5036 3.6186  0.4576  3.8548  0.5297  2.9238  0.9084  19.578  1.3526 16.912  2.6858 2.666800       3.007229  
1 1 1 14  -17 10 o 18.150  1.0222 3.3066  0.3711  3.3066  0.3711  ?       ?       18.150  1.0222 ?       ?      ?              ?         
1 1 1 14  -17 11 o 30.498  0.9871 9.3743  0.6013  9.3078  0.8287  9.4483  0.8739  30.390  1.3634 30.607  1.4277 -0.2170105     1.974137  
1 1 1 14  -17 12 o 36.214  1.1363 13.251  0.8200  12.981  1.1084  13.577  1.2187  35.824  1.5471 36.604  1.6647 -0.7799873     2.272565  
1 1 1 14  -17 13 o 11.641  0.9791 1.3625  0.2280  1.3625  0.2280  ?       ?       11.641  0.9791 ?       ?      ?              ?         
1 1 1 14  -17 14 o 29.032  1.2634 8.5513  0.7307  8.0114  0.9819  9.2216  1.0940  28.023  1.7519 30.041  1.8208 -2.018276      2.526764  
1 1 1 14  -17 15 o 11.920  1.0657 1.4329  0.2541  1.4329  0.2541  ?       ?       11.920  1.0657 ?       ?      ?              ?         
1 1 1 14  -17 16 o 4.4038  2.1791 0.0000  0.0000  ?       ?       -1.5587 0.7128  ?       ?      4.4038  2.1791 ?              ?         
1 1 1 14  -17 17 o 6.9986  0.8144 0.0000  0.0000  ?       ?       0.4930  0.1140  ?       ?      6.9986  0.8144 ?              ?         
1 1 1 14  -17 18 f 10.900  0.7222 1.1957  0.1574  1.1957  0.1574  ?       ?       10.900  0.7222 ?       ?      ?              ?         
1 1 1 14  -17 19 o 5.3658  1.2112 0.3058  0.1269  0.3058  0.1269  ?       ?       5.3658  1.2112 ?       ?      ?              ?         
1 1 1 14  -17 20 o 14.340  3.3369 2.5139  0.9399  2.5139  0.9399  ?       ?       14.340  3.3369 ?       ?      ?              ?         
1 1 1 14  -17 21 o 12.383  0.8706 0.0000  0.0000  ?       ?       1.5630  0.2156  ?       ?      12.383  0.8706 ?              ?         
1 1 1 14  -17 22 o 4.2201  1.1047 0.0500  0.1540  -0.2773 0.2254  0.3363  0.2108  2.8942  1.3843 5.5460  1.7218 -2.651853      2.209314  
1 1 1 14  -17 23 o 5.9458  1.8602 0.0000  0.0000  ?       ?       0.3998  0.2454  ?       ?      5.9458  1.8602 ?              ?         
1 1 1 14  -16 0  o 75.812  2.8322 58.589  4.0283  58.692  4.9168  58.379  7.0255  76.154  3.2282 75.469  4.6545 0.6852036      5.664450  
1 1 1 14  -16 1  o 56.651  1.7223 31.831  1.9302  35.564  3.0104  29.225  2.5153  59.413  2.5334 53.889  2.3338 5.523952       3.444551  
1 1 1 14  -16 2  o 39.157  1.7419 15.389  1.3641  15.389  1.3641  ?       ?       39.157  1.7419 ?       ?      ?              ?         
1 1 1 14  -16 3  o 46.585  1.4341 21.649  1.3287  23.373  2.0120  20.316  1.7695  48.210  2.0867 44.960  1.9679 3.249645       2.868230  
1 1 1 14  -16 4  o 52.005  1.5767 27.170  1.6369  28.342  2.4058  26.160  2.2337  53.040  2.2679 50.970  2.1911 2.069828       3.153445  
1 1 1 14  -16 5  o 52.164  1.5884 27.424  1.6566  27.876  2.3796  26.999  2.3075  52.578  2.2630 51.751  2.2295 0.8268623      3.176728  
1 1 1 14  -16 6  o 28.005  1.0964 7.9062  0.5990  7.7387  0.9536  8.0154  0.7699  27.745  1.7185 28.265  1.3620 -0.5192966     2.192776  
1 1 1 14  -16 7  o 13.059  1.8075 2.5325  0.4119  3.1723  0.4678  0.3249  0.8689  17.781  1.3154 8.3374  3.3673 9.443062       3.615097  
1 1 1 14  -16 8  o 37.366  1.1861 13.671  0.8710  16.145  1.3999  12.108  1.1126  40.040  1.7481 34.693  1.6035 5.346405       2.372102  
1 1 1 14  -16 9  o 16.913  1.0332 2.8686  0.3495  2.8686  0.3495  ?       ?       16.913  1.0332 ?       ?      ?              ?         
1 1 1 14  -16 10 o 27.764  1.2622 7.7456  0.7009  7.7456  0.7009  ?       ?       27.764  1.2622 ?       ?      ?              ?         
1 1 1 14  -16 11 o 25.512  1.1826 6.5412  0.6034  6.5412  0.6034  ?       ?       25.512  1.1826 ?       ?      ?              ?         
1 1 1 14  -16 12 o 13.839  0.8697 1.6135  0.2043  2.5696  0.4602  1.3788  0.2280  15.959  1.4418 11.718  0.9728 4.240436       1.739304  
1 1 1 14  -16 13 o 18.451  0.7643 2.2992  0.2239  1.6865  0.2429  5.7730  0.5783  12.959  0.9371 23.943  1.2077 -10.98398      1.528590  
1 1 1 14  -16 14 o 16.715  0.6244 2.7687  0.2062  2.5782  0.2678  3.0460  0.3230  16.023  0.8358 17.407  0.9279 -1.384579      1.248809  
1 1 1 14  -16 15 o 17.494  0.6491 3.0812  0.2245  3.1019  0.2963  3.0532  0.3438  17.571  0.8432 17.417  0.9870 0.1534653      1.298104  
1 1 1 14  -16 16 o 18.877  1.3770 4.4817  0.3978  5.5452  0.4820  2.2090  0.7046  23.449  1.0278 14.305  2.5551 9.144361       2.754044  
1 1 1 14  -16 17 o 23.873  1.2233 5.7773  0.5841  5.7773  0.5841  ?       ?       23.873  1.2233 ?       ?      ?              ?         
1 1 1 14  -16 19 o 5.1496  2.3111 0.0000  0.0000  ?       ?       -0.1552 0.4952  ?       ?      5.1496  2.3111 ?              ?         
1 1 1 14  -16 20 o 14.040  0.6041 1.9460  0.1666  2.2492  0.2681  1.7555  0.2126  14.900  0.8997 13.180  0.8064 1.719712       1.208171  
1 1 1 14  -16 21 o 5.6914  1.6188 0.3528  0.1931  0.3528  0.1931  ?       ?       5.6914  1.6188 ?       ?      ?              ?         
1 1 1 14  -15 0  o 64.941  2.3577 43.101  3.0207  50.282  4.2244  35.587  4.3211  70.606  2.9916 59.276  3.6449 11.32928       4.715393  
1 1 1 14  -15 1  o 67.376  2.8689 45.762  3.8660  45.762  3.8660  ?       ?       67.376  2.8689 ?       ?      ?              ?         
1 1 1 14  -15 2  f 48.031  1.4684 23.167  1.4104  23.351  2.0123  22.989  1.9774  48.217  2.0868 47.844  2.0664 0.3726578      2.936792  
1 1 1 14  -15 3  o 31.108  1.4484 0.0000  0.0000  ?       ?       9.6986  0.9012  ?       ?      31.108  1.4484 ?              ?         
1 1 1 14  -15 4  o 50.901  2.1972 26.178  2.2337  26.003  3.0739  26.374  3.2513  50.734  3.0294 51.068  3.1834 -0.3337936     4.394443  
1 1 1 14  -15 5  o 39.012  2.5933 0.0000  0.0000  ?       ?       15.345  2.0234  ?       ?      39.012  2.5933 ?              ?         
1 1 1 14  -15 6  o 42.436  1.3119 17.871  1.1038  19.805  1.7022  16.467  1.4501  44.385  1.9175 40.487  1.7908 3.898628       2.623727  
1 1 1 14  -15 7  o 36.316  1.1472 13.233  0.8326  13.621  1.2057  12.879  1.1512  36.822  1.6371 35.809  1.6075 1.012882       2.294363  
1 1 1 14  -15 8  o 36.829  1.1585 13.449  0.8463  15.078  1.3034  12.261  1.1128  38.726  1.6828 34.932  1.5928 3.793991       2.317058  
1 1 1 14  -15 10 o 31.449  1.3966 9.7122  0.8532  11.166  1.4199  8.8908  1.0674  33.210  2.1378 29.688  1.7977 3.522686       2.793180  
1 1 1 14  -15 12 o 26.566  0.8643 7.0384  0.4551  6.6872  0.5987  7.5192  0.7005  25.795  1.1605 27.338  1.2811 -1.542555      1.728581  
1 1 1 14  -15 13 o 15.738  0.6254 2.4839  0.1967  2.6167  0.2820  2.3581  0.2745  16.148  0.8733 15.328  0.8954 0.8199377      1.250775  
1 1 1 14  -15 14 o 20.760  0.8353 4.3408  0.3405  4.3350  0.5348  4.3448  0.4415  20.734  1.2896 20.785  1.0620 -0.5128670E-01 1.670606  
1 1 1 14  -15 15 o 9.6269  0.6581 0.9336  0.1212  0.9265  0.2031  0.9375  0.1511  9.5907  1.0586 9.6631  0.7821 -0.7248402E-01 1.316156  
1 1 1 14  -15 16 o 23.188  1.1414 5.7052  0.5057  7.1093  0.6875  4.0493  0.7466  26.504  1.2970 19.873  1.8785 6.631144       2.282725  
1 1 1 14  -15 17 o 24.801  1.4544 5.4825  0.6487  8.5519  1.3191  4.5035  0.7450  28.643  2.3026 20.958  1.7773 7.684551       2.908769  
1 1 1 14  -15 18 o 16.266  0.6717 2.6770  0.2176  2.5761  0.3194  2.7643  0.2971  15.972  0.9999 16.561  0.8971 -0.5888052     1.343367  
1 1 1 14  -15 19 o 20.011  0.8545 3.8420  0.3238  3.3965  0.3901  4.8278  0.5803  18.297  1.0661 21.725  1.3356 -3.428389      1.708907  
1 1 1 14  -15 20 o 5.7830  1.3825 0.3581  0.1580  0.3581  0.1580  ?       ?       5.7830  1.3825 ?       ?      ?              ?         
1 1 1 14  -14 0  o 68.700  2.4935 48.504  3.3547  53.182  4.4617  42.421  5.0884  72.658  3.0703 64.741  3.9298 7.917023       4.986999  
1 1 1 14  -14 2  o 63.970  2.7215 40.948  3.4536  45.228  5.3119  37.814  4.5454  66.805  3.9757 61.135  3.7175 5.669712       5.442968  
1 1 1 14  -14 3  o 27.653  1.4110 7.3925  0.7284  6.9319  0.8721  8.4551  1.3247  26.296  1.6583 29.009  2.2833 -2.713547      2.821961  
1 1 1 14  -14 4  o 10.880  1.3405 1.1858  0.2917  1.1858  0.2917  ?       ?       10.880  1.3405 ?       ?      ?              ?         
1 1 1 14  -14 5  o 66.027  1.9778 43.417  2.5873  47.773  4.0026  40.290  3.3909  68.815  2.9082 63.238  2.6811 5.577469       3.955501  
1 1 1 14  -14 6  o 43.703  1.3463 18.549  1.1487  22.079  1.8906  16.484  1.4463  46.879  2.0165 40.526  1.7844 6.352951       2.692599  
1 1 1 14  -14 7  o 14.295  0.7881 2.0384  0.2243  1.7791  0.3074  2.3336  0.3280  13.326  1.1532 15.264  1.0744 -1.938095      1.576155  
1 1 1 14  -14 8  f 44.223  1.9089 19.714  1.6800  20.573  2.5252  19.032  2.2501  45.063  2.8019 43.383  2.5933 1.680256       3.817849  
1 1 1 14  -14 9  f 30.918  2.1228 9.6411  1.3126  9.6411  1.3126  ?       ?       30.918  2.1228 ?       ?      ?              ?         
1 1 1 14  -14 11 o 27.521  1.0198 7.5529  0.5568  6.3119  0.7534  9.0459  0.8264  25.044  1.5042 29.997  1.3775 -4.952560      2.039641  
1 1 1 14  -14 12 o 32.190  1.5729 10.446  1.0126  10.446  1.0126  ?       ?       32.190  1.5729 ?       ?      ?              ?         
1 1 1 14  -14 13 o 31.509  1.6117 10.032  1.0157  10.032  1.0157  ?       ?       31.509  1.6117 ?       ?      ?              ?         
1 1 1 14  -14 14 o 22.599  0.8568 5.0289  0.3822  4.0756  0.5028  6.3336  0.5882  20.113  1.2498 25.084  1.1724 -4.970987      1.713693  
1 1 1 14  -14 15 o 8.3847  1.6412 0.8091  0.1301  0.2225  0.8124  0.8245  0.1318  7.7035  3.2009 9.0659  0.7267 -1.362434      3.282345  
1 1 1 14  -14 16 o 5.8415  1.3900 0.3173  0.1293  0.3299  0.1341  0.1526  0.4850  5.6069  1.2295 6.0760  2.4934 -0.4691606     2.780019  
1 1 1 14  -14 17 o 24.020  0.8229 5.6354  0.3883  4.7730  0.4962  6.9979  0.6237  21.734  1.1415 26.306  1.1855 -4.571842      1.645709  
1 1 1 14  -14 18 o 13.260  0.5789 1.7506  0.1506  1.8645  0.2407  1.6774  0.1930  13.604  0.8846 12.917  0.7470 0.6867294      1.157758  
1 1 1 14  -14 19 o 5.8439  0.9136 0.0000  0.0000  ?       ?       0.3449  0.1068  ?       ?      5.8439  0.9136 ?              ?         
1 1 1 14  -13 0  o 79.813  2.3930 64.016  3.8132  66.153  5.5930  62.160  5.2125  81.045  3.4505 78.582  3.3166 2.462990       4.786024  
1 1 1 14  -13 1  f 75.299  3.2348 57.417  4.8689  58.040  7.0166  56.838  6.7617  75.680  4.6357 74.918  4.5127 0.7619171      6.469523  
1 1 1 14  -13 2  f 32.581  1.2312 10.763  0.7926  9.1909  1.1497  12.188  1.0941  30.280  1.8985 34.882  1.5683 -4.602018      2.462492  
1 1 1 14  -13 3  o 62.815  1.9046 38.462  2.3307  44.932  3.8557  34.737  2.9257  66.826  2.8849 58.804  2.4876 8.022385       3.809294  
1 1 1 14  -13 4  o 72.006  2.1637 51.639  3.0848  56.457  4.7837  48.210  4.0361  74.822  3.1967 69.190  2.9167 5.631828       4.327369  
1 1 1 14  -13 5  o 48.155  1.5031 23.147  1.4361  24.343  2.1946  22.251  1.8993  49.226  2.2291 47.083  2.0169 2.143055       3.006132  
1 1 1 14  -13 6  o 68.286  2.9063 47.125  3.9466  50.174  5.9718  44.760  5.2586  70.193  4.2538 66.378  3.9611 3.815392       5.812549  
1 1 1 14  -13 7  o 29.529  1.4071 6.6604  0.6473  12.554  1.6926  5.6507  0.7006  35.317  2.3964 23.742  1.4755 11.57474       2.814162  
1 1 1 14  -13 8  o 70.560  2.1283 49.861  2.9771  54.395  4.5892  46.566  3.9120  73.265  3.1319 67.856  2.8826 5.408760       4.256558  
1 1 1 14  -13 9  o 15.075  1.0349 1.9392  0.2492  2.8865  0.6075  1.7476  0.2732  16.943  1.7928 13.208  1.0343 3.735352       2.069713  
1 1 1 14  -13 11 o 30.685  1.0407 9.3973  0.6363  8.4969  0.8594  10.490  0.9466  29.069  1.4782 32.300  1.4653 -3.231211      2.081371  
1 1 1 14  -13 12 o 19.460  0.8206 3.6128  0.3030  4.4004  0.5385  3.2478  0.3666  20.926  1.2867 17.994  1.0187 2.931810       1.641118  
1 1 1 14  -13 13 o 31.628  1.0327 10.091  0.6525  9.8415  0.9384  10.325  0.9079  31.242  1.5018 32.014  1.4179 -0.7717724     2.065408  
1 1 1 14  -13 14 o 21.472  1.4084 4.6437  0.5776  4.8657  0.9835  4.5269  0.7136  21.805  2.2551 21.139  1.6879 0.6667099      2.816826  
1 1 1 14  -13 15 o 9.1332  0.5803 0.7508  0.0968  1.0574  0.1895  0.6426  0.1126  10.260  0.9234 8.0059  0.7032 2.254521       1.160640  
1 1 1 14  -13 16 o 21.404  0.7354 4.5873  0.3124  4.8228  0.4767  4.4099  0.4137  21.876  1.0895 20.933  0.9882 0.9430046      1.470857  
1 1 1 14  -13 17 o 7.8857  0.5680 0.0000  0.0000  ?       ?       0.6234  0.0896  ?       ?      7.8857  0.5680 ?              ?         
1 1 1 14  -13 18 o 23.634  0.7354 5.6399  0.3476  5.5591  0.4921  5.7204  0.4909  23.464  1.0487 23.805  1.0311 -0.3418674     1.470703  
1 1 1 14  -12 0  o 89.750  3.3070 81.187  5.5707  80.422  6.7809  82.776  9.7702  89.298  3.7967 90.202  5.4157 -0.9039307     6.613999  
1 1 1 14  -12 1  o 35.388  1.2547 12.606  0.8829  11.139  1.2563  14.037  1.2410  33.340  1.8840 37.436  1.6575 -4.095222      2.509311  
1 1 1 14  -12 2  o 82.129  2.4506 67.836  4.0203  69.573  5.8589  66.289  5.5268  83.112  3.5247 81.146  3.4055 1.965828       4.901101  
1 1 1 14  -12 3  o 78.194  2.3376 61.117  3.6339  65.306  5.5106  57.893  4.8338  80.530  3.4215 75.857  3.1861 4.672897       4.675251  
1 1 1 14  -12 4  o 54.166  1.6589 28.809  1.7619  32.618  2.8460  26.442  2.2435  56.993  2.4968 51.340  2.1850 5.653030       3.317823  
1 1 1 14  -12 5  o 44.445  1.9507 19.877  1.7328  18.968  2.4421  20.799  2.4591  43.416  2.8125 45.474  2.7038 -2.058445      3.901366  
1 1 1 14  -12 6  o 61.217  1.8486 37.195  2.2361  40.929  3.5004  34.621  2.9063  63.758  2.7451 58.676  2.4766 5.081547       3.697156  
1 1 1 14  -12 7  o 37.087  1.2238 13.178  0.8669  15.872  1.5157  11.868  1.0569  39.766  1.9057 34.409  1.5358 5.357719       2.447541  
1 1 1 14  -12 8  o 53.890  1.6382 28.065  1.7071  33.742  2.8930  25.033  2.1145  57.878  2.4992 49.902  2.1187 7.975338       3.276419  
1 1 1 14  -12 9  o 27.319  1.0295 7.5531  0.5520  7.1155  0.8540  7.8670  0.7233  26.624  1.6038 28.013  1.2911 -1.389378      2.058925  
1 1 1 14  -12 10 o 23.928  1.1560 0.0000  0.0000  ?       ?       5.7395  0.5532  ?       ?      23.928  1.1560 ?              ?         
1 1 1 14  -12 11 o 48.255  2.0880 0.0000  0.0000  ?       ?       23.514  2.0151  ?       ?      48.255  2.0880 ?              ?         
1 1 1 14  -12 12 o 29.087  1.2770 8.2040  0.6248  9.1651  1.3368  7.9354  0.7067  30.067  2.2231 28.108  1.2571 1.959045       2.553926  
1 1 1 14  -12 13 o 31.298  1.2278 10.072  0.7486  10.835  0.9784  8.9957  1.1626  32.794  1.4918 29.803  1.9504 2.991264       2.455553  
1 1 1 14  -12 14 o 20.747  0.7244 4.3088  0.2977  4.4269  0.4564  4.2214  0.3927  20.988  1.0872 20.506  0.9576 0.4815502      1.448794  
1 1 1 14  -12 15 o 12.540  0.5719 1.5611  0.1425  1.4417  0.1888  1.7193  0.2173  11.989  0.7872 13.090  0.8299 -1.101130      1.143881  
1 1 1 14  -12 16 o 14.105  0.7144 0.0000  0.0000  ?       ?       1.9962  0.2015  ?       ?      14.105  0.7144 ?              ?         
1 1 1 14  -12 17 o 15.777  0.5281 2.4810  0.1660  2.2373  0.2245  2.7752  0.2467  14.927  0.7520 16.626  0.7418 -1.698462      1.056270  
1 1 1 14  -11 0  o 88.803  2.6463 79.405  4.6947  81.562  6.8368  77.481  6.4579  89.931  3.8012 87.675  3.6829 2.256172       5.292699  
1 1 1 14  -11 1  o 34.433  1.1790 11.257  0.7661  13.743  1.3788  10.146  0.9215  37.034  1.8616 31.833  1.4473 5.200459       2.358010  
1 1 1 14  -11 2  o 123.900 3.7050 156.020 9.1804  154.699 12.886  157.381 13.082  123.374 5.2224 124.426 5.2570 -1.051773      7.410060  
1 1 1 14  -11 3  o 71.230  3.0170 51.042  4.2806  53.788  6.4067  48.827  5.7532  72.930  4.3923 69.529  4.1373 3.401344       6.034034  
1 1 1 14  -11 4  o 126.045 5.4158 163.483 13.595  173.378 20.379  155.548 18.249  129.343 7.8781 122.748 7.4337 6.594841       10.83162  
1 1 1 14  -11 5  o 103.270 3.0802 107.771 6.3509  111.605 9.3133  104.438 8.6827  104.959 4.4366 101.580 4.2738 3.378525       6.160302  
1 1 1 14  -11 6  o 25.910  1.1268 6.9184  0.5675  5.4599  0.8434  8.1248  0.7671  23.336  1.8071 28.483  1.3465 -5.147470      2.253609  
1 1 1 14  -11 7  o 50.175  1.5328 25.207  1.5324  26.155  2.2849  24.432  2.0658  51.022  2.2391 49.328  2.0940 1.694271       3.065674  
1 1 1 14  -11 8  o 53.485  1.6222 28.487  1.7203  30.837  2.6477  26.770  2.2631  55.363  2.3912 51.607  2.1926 3.755573       3.244318  
1 1 1 14  -11 9  o 43.458  1.3441 18.844  1.1590  19.969  1.7732  18.005  1.5315  44.573  1.9890 42.343  1.8084 2.229866       2.688222  
1 1 1 14  -11 10 o 34.206  1.4869 0.0000  0.0000  ?       ?       11.744  1.0172  ?       ?      34.206  1.4869 ?              ?         
1 1 1 14  -11 11 o 20.509  1.3445 4.2562  0.5405  4.1380  0.8471  4.3373  0.7019  20.252  2.0914 20.766  1.6900 -0.5137234     2.688935  
1 1 1 14  -11 12 o 25.808  0.8740 6.6853  0.4488  6.7072  0.6701  6.6675  0.6044  25.841  1.2966 25.775  1.1724 0.6617355E-01  1.748037  
1 1 1 14  -11 14 o 12.208  0.6411 1.3786  0.1439  1.7967  0.2754  1.2215  0.1688  13.376  1.0293 11.039  0.7644 2.336892       1.282104  
1 1 1 14  -11 15 o 13.951  0.5332 1.9556  0.1484  1.8815  0.2150  2.0230  0.2051  13.696  0.7848 14.205  0.7219 -0.5090361     1.066311  
1 1 1 14  -11 16 o 14.428  0.4823 2.0428  0.1376  1.7758  0.1794  2.4249  0.2146  13.307  0.6741 15.549  0.6900 -2.242035      0.9645663 
1 1 1 14  -10 0  o 97.255  2.9007 95.287  5.6336  98.467  8.2446  92.501  7.7158  98.759  4.1741 95.751  4.0291 3.007988       5.801441  
1 1 1 14  -10 1  o 73.226  2.1858 53.846  3.1987  52.339  4.4210  55.502  4.6338  72.155  3.0635 74.297  3.1184 -2.141335      4.371505  
1 1 1 14  -10 2  o 30.477  1.5182 9.3924  0.9172  8.1727  1.3207  10.529  1.2747  28.543  2.3135 32.411  1.9665 -3.867725      3.036340  
1 1 1 14  -10 3  o 84.934  3.1341 71.399  4.8633  76.919  9.0763  69.176  5.7600  86.996  5.2165 82.872  3.4752 4.123718       6.268105  
1 1 1 14  -10 4  o 59.704  1.7956 35.774  2.1439  35.126  3.0118  36.440  3.0525  59.155  2.5457 60.252  2.5331 -1.097733      3.591231  
1 1 1 14  -10 5  o 128.524 3.8492 166.196 9.8049  181.829 15.137  154.895 12.870  133.580 5.6659 123.468 5.2118 10.11234       7.698392  
1 1 1 14  -10 6  o 54.795  1.6560 30.142  1.8146  29.648  2.5625  30.639  2.5701  54.344  2.3577 55.247  2.3260 -0.9031868     3.311927  
1 1 1 14  -10 7  o 95.597  2.8587 92.431  5.4532  96.270  8.0436  89.165  7.4182  97.401  4.1291 93.794  3.9545 3.606628       5.717332  
1 1 1 14  -10 8  o 60.292  1.8067 36.124  2.1552  39.683  3.3552  33.624  2.8120  62.770  2.6726 57.815  2.4319 4.954617       3.613424  
1 1 1 14  -10 9  o 47.356  1.4416 22.467  1.3605  23.306  2.0255  21.777  1.8364  48.152  2.1032 46.560  1.9721 1.591560       2.883166  
1 1 1 14  -10 10 o 93.575  4.0984 92.171  7.6699  91.731  10.795  92.619  10.900  93.362  5.7811 93.789  5.8108 -0.4265442     8.196733  
1 1 1 14  -10 11 f 36.993  1.1436 13.185  0.8164  15.906  1.3918  11.757  1.0080  39.767  1.7499 34.218  1.4729 5.548656       2.287298  
1 1 1 14  -10 12 o 24.612  1.1013 0.0000  0.0000  ?       ?       6.0757  0.5421  ?       ?      24.612  1.1013 ?              ?         
1 1 1 14  -10 13 o 6.2539  0.9852 0.5498  0.1205  -0.0088 0.2679  0.6917  0.1350  4.1995  1.7953 8.3084  0.8123 -4.108907      1.970494  
1 1 1 14  -10 14 o 11.778  0.5094 1.3560  0.1166  1.5302  0.1934  1.2564  0.1462  12.356  0.7824 11.200  0.6525 1.156013       1.018807  
1 1 1 14  -10 15 o 11.359  0.4321 1.2558  0.0948  1.4305  0.1601  1.1615  0.1176  11.947  0.6700 10.770  0.5460 1.177770       0.8642898 
1 1 1 14  -9  0  o 128.098 3.8230 166.612 9.7944  166.276 13.834  166.950 13.869  127.969 5.4053 128.227 5.4079 -0.2579193     7.646041  
1 1 1 14  -9  1  o 71.337  3.0146 51.128  4.2818  54.022  6.4277  48.819  5.7411  73.121  4.3952 69.553  4.1271 3.568672       6.029176  
1 1 1 14  -9  2  o 82.072  2.4437 67.805  4.0110  67.503  5.6771  68.105  5.6679  81.888  3.4664 82.255  3.4453 -0.3673325     4.887311  
1 1 1 14  -9  3  o 53.381  1.6147 28.511  1.7215  27.235  2.3609  29.961  2.5158  52.109  2.2653 54.652  2.3016 -2.542717      3.229415  
1 1 1 14  -9  4  o 60.744  1.8497 36.876  2.2369  38.797  3.3578  35.344  2.9994  62.151  2.7013 59.337  2.5275 2.814335       3.699319  
1 1 1 14  -9  5  o 52.332  1.5843 26.969  1.6318  30.190  2.5983  24.871  2.0970  54.856  2.3682 49.807  2.1052 5.049603       3.168628  
1 1 1 14  -9  6  o 84.048  2.5031 70.975  4.1963  74.220  6.2127  68.251  5.6906  85.794  3.6207 82.302  3.4572 3.492104       5.006150  
1 1 1 14  -9  7  o 92.432  2.7570 86.129  5.0801  90.702  7.5606  82.364  6.8593  94.632  3.9947 90.231  3.8010 4.400719       5.514081  
1 1 1 14  -9  8  o 69.943  2.0853 49.320  2.9167  48.669  4.0906  49.994  4.1600  69.475  2.9440 70.412  2.9541 -0.9370422     4.170557  
1 1 1 14  -9  9  o 118.466 5.2242 148.560 12.357  143.608 16.894  154.257 18.120  116.471 7.2525 120.461 7.5212 -3.989853      10.44832  
1 1 1 14  -9  10 f 27.221  1.2066 0.0000  0.0000  ?       ?       7.4254  0.6569  ?       ?      27.221  1.2066 ?              ?         
1 1 1 14  -9  11 o 33.085  1.0419 10.995  0.6889  10.531  0.9749  11.458  0.9737  32.385  1.5052 33.786  1.4410 -1.401382      2.083730  
1 1 1 14  -9  12 o 14.043  0.9847 0.0000  0.0000  ?       ?       1.9766  0.2766  ?       ?      14.043  0.9847 ?              ?         
1 1 1 14  -9  13 o 16.124  0.7627 0.0000  0.0000  ?       ?       2.6042  0.2459  ?       ?      16.124  0.7627 ?              ?         
1 1 1 14  -9  14 o 17.278  0.7946 0.0000  0.0000  ?       ?       2.9922  0.2746  ?       ?      17.278  0.7946 ?              ?         
1 1 1 14  -8  0  o 71.999  3.0340 52.120  4.3572  49.706  5.9049  55.007  6.4559  70.189  4.2064 73.810  4.3733 -3.621132      6.067932  
1 1 1 14  -8  1  o 77.025  2.7935 60.579  4.1359  56.903  6.7544  62.784  5.2313  75.039  4.5006 79.012  3.3105 -3.972321      5.586996  
1 1 1 14  -8  2  o 65.052  1.9444 42.487  2.5293  42.623  3.6130  42.356  3.5419  65.152  2.7727 64.952  2.7266 0.2004623      3.888746  
1 1 1 14  -8  3  o 123.758 3.6969 155.507 9.1502  154.713 12.884  156.316 12.998  123.442 5.2185 124.073 5.2378 -0.6310883     7.393798  
1 1 1 14  -8  4  o 81.076  2.4182 65.843  3.9032  69.684  5.8648  62.788  5.2296  83.170  3.5258 78.982  3.3106 4.188210       4.836486  
1 1 1 14  -8  5  o 42.929  1.3236 18.449  1.1340  18.737  1.6644  18.199  1.5492  43.239  1.9246 42.620  1.8175 0.6196632      2.647112  
1 1 1 14  -8  6  o 90.634  2.6930 82.762  4.8771  80.603  6.7271  85.153  7.0810  89.399  3.7624 91.868  3.8539 -2.469116      5.385901  
1 1 1 14  -8  7  o 70.498  2.0990 50.029  2.9592  50.329  4.2195  49.738  4.1513  70.704  2.9839 70.293  2.9529 0.4112091      4.198027  
1 1 1 14  -8  8  o 38.488  1.6891 14.779  1.2908  15.797  1.9710  14.014  1.7080  39.631  2.4866 37.344  2.2868 2.287079       3.378266  
1 1 1 14  -8  9  o 48.945  1.4744 24.067  1.4432  23.702  2.0319  24.439  2.0500  48.569  2.0918 49.320  2.0783 -0.7511597     2.948712  
1 1 1 14  -8  10 o 41.650  1.2634 17.417  1.0513  17.575  1.5251  17.275  1.4512  41.825  1.8231 41.474  1.7495 0.3509674      2.526797  
1 1 1 14  -8  11 o 57.382  1.7128 33.241  1.9638  34.042  2.8523  32.519  2.7078  58.029  2.4576 56.734  2.3864 1.294811       3.425606  
1 1 1 14  -8  12 o 7.8310  0.8273 0.5092  0.1116  0.8432  0.2466  0.4232  0.1251  9.1634  1.3457 6.4986  0.9626 2.664872       1.654536  
1 1 1 14  -8  13 o 32.197  1.1798 10.512  0.7202  10.254  1.2247  10.648  0.8903  31.851  1.9225 32.543  1.3680 -0.6915474     2.359532  
1 1 1 14  -8  14 o 17.737  0.6455 3.1967  0.2201  3.0004  0.3594  3.3145  0.2785  17.287  1.0396 18.186  0.7656 -0.8987980     1.291080  
1 1 1 14  -7  0  o 69.483  2.9293 47.787  4.0151  43.599  5.1860  54.055  6.3438  65.780  3.9419 73.187  4.3340 -7.406685      5.858503  
1 1 1 14  -7  1  o 79.717  2.3667 63.816  3.7693  62.001  5.1874  65.848  5.4864  78.523  3.3031 80.911  3.3904 -2.387688      4.733372  
1 1 1 14  -7  2  o 94.938  2.8169 90.765  5.3431  88.343  7.3592  93.465  7.7702  93.611  3.9307 96.265  4.0358 -2.654503      5.633709  
1 1 1 14  -7  3  o 50.563  1.5253 25.479  1.5367  23.942  2.0670  27.378  2.2977  48.871  2.1147 52.255  2.1985 -3.383839      3.050509  
1 1 1 14  -7  4  o 86.155  2.5608 74.761  4.4105  75.944  6.3510  73.659  6.1297  86.806  3.6582 85.503  3.5845 1.302742       5.121610  
1 1 1 14  -7  5  o 101.871 3.0352 104.906 6.1836  104.231 8.6920  105.597 8.7987  101.543 4.2800 102.199 4.3047 -0.6568451     6.070309  
1 1 1 14  -7  6  o 102.211 3.0415 105.501 6.2125  108.202 9.0062  103.049 8.5808  103.444 4.3532 100.977 4.2489 2.466789       6.082994  
1 1 1 14  -7  7  o 65.564  1.9560 43.191  2.5627  44.108  3.7166  42.359  3.5385  66.222  2.8061 64.907  2.7258 1.315773       3.912085  
1 1 1 14  -7  8  o 34.644  1.5321 11.986  1.0582  11.206  1.4288  12.933  1.5748  33.406  2.1386 35.883  2.1944 -2.477264      3.064142  
1 1 1 14  -7  9  o 42.783  1.2931 18.364  1.1056  18.508  1.5975  18.231  1.5317  42.941  1.8601 42.624  1.7968 0.3167686      2.586235  
1 1 1 14  -7  10 o 72.791  2.1727 53.484  3.1542  56.138  4.6770  51.269  4.2718  74.421  3.1422 71.162  3.0015 3.258804       4.345419  
1 1 1 14  -7  11 o 19.802  1.1185 3.9646  0.4115  3.8685  0.7282  4.0097  0.4988  19.608  1.8569 19.996  1.2473 -0.3885956     2.236975  
1 1 1 14  -7  12 f 19.939  0.8912 0.0000  0.0000  ?       ?       3.9832  0.3554  ?       ?      19.939  0.8912 ?              ?         
1 1 1 14  -7  13 o 29.936  1.2545 0.0000  0.0000  ?       ?       9.0031  0.7511  ?       ?      29.936  1.2545 ?              ?         
1 1 1 14  -6  0  o 96.192  2.8554 93.221  5.4922  91.924  7.6744  94.583  7.8634  95.510  4.0176 96.874  4.0586 -1.363792      5.710782  
1 1 1 14  -6  1  o 100.650 2.9873 102.091 6.0084  99.549  8.2935  104.900 8.7166  99.343  4.1742 101.957 4.2746 -2.614037      5.974619  
1 1 1 14  -6  3  o 124.036 3.6996 156.020 9.1719  152.814 12.705  159.509 13.254  122.726 5.1763 125.346 5.2870 -2.620575      7.399108  
1 1 1 14  -6  4  o 40.062  1.2349 16.036  0.9882  15.182  1.3571  17.001  1.4416  38.929  1.7431 41.195  1.7498 -2.265755      2.469816  
1 1 1 14  -6  5  o 38.343  1.1800 14.711  0.9030  14.950  1.3257  14.505  1.2333  38.631  1.7159 38.055  1.6204 0.5756721      2.360078  
1 1 1 14  -6  6  o 27.652  0.9246 7.6015  0.5037  7.9494  0.7905  7.3637  0.6536  28.178  1.4027 27.125  1.2048 1.053862       1.849101  
1 1 1 14  -6  7  o 36.762  1.5975 13.496  1.1691  14.256  1.7572  12.892  1.5660  37.682  2.3316 35.843  2.1845 1.838516       3.195056  
1 1 1 14  -6  8  o 43.999  1.3287 19.294  1.1625  20.569  1.7601  18.308  1.5483  45.275  1.9438 42.723  1.8121 2.551216       2.657443  
1 1 1 14  -6  9  o 25.438  0.8392 6.3369  0.4157  7.0957  0.6846  5.8937  0.5232  26.614  1.2861 24.262  1.0783 2.352186       1.678334  
1 1 1 14  -6  10 o 48.515  1.4487 23.621  1.4026  24.483  2.0670  22.884  1.9095  49.328  2.0951 47.703  2.0014 1.624840       2.897468  
1 1 1 14  -6  11 o 14.328  1.0741 1.8898  0.1837  2.2848  0.6108  1.8505  0.1926  15.059  2.0281 13.597  0.7081 1.461846       2.148154  
1 1 1 14  -6  12 o 9.7571  0.6013 0.0000  0.0000  ?       ?       0.9528  0.1173  ?       ?      9.7571  0.6013 ?              ?         
1 1 1 14  -6  13 o 32.315  1.1873 10.624  0.7310  10.214  1.2255  10.850  0.9108  31.784  1.9279 32.846  1.3864 -1.061792      2.374633  
1 1 1 14  -5  0  o 261.540 8.1684 727.029 42.721  733.816 61.037  720.511 59.815  262.645 11.620 260.435 11.484 2.210358       16.33673  
1 1 1 14  -5  1  o 72.579  2.1711 52.914  3.1512  53.641  4.4950  52.212  4.4189  73.068  3.0759 72.090  3.0649 0.9785156      4.342175  
1 1 1 14  -5  2  o 72.283  2.1700 52.495  3.1358  52.158  4.3669  52.853  4.5058  72.049  3.0305 72.518  3.1067 -0.4695816     4.339991  
1 1 1 14  -5  3  o 69.872  2.0887 48.838  2.9084  46.654  3.9190  51.515  4.3394  68.150  2.8753 71.595  3.0305 -3.444305      4.177439  
1 1 1 14  -5  4  o 147.316 4.4263 221.918 13.038  219.023 18.198  224.972 18.689  146.351 6.2173 148.281 6.3019 -1.929489      8.852642  
1 1 1 14  -5  5  o 97.218  2.8871 95.438  5.6130  96.160  8.0091  94.742  7.8688  97.574  4.1041 96.862  4.0619 0.7122726      5.774289  
1 1 1 14  -5  6  o 54.239  1.6160 29.401  1.7486  28.052  2.3720  31.006  2.5878  52.885  2.2426 55.594  2.3274 -2.708591      3.232074  
1 1 1 14  -5  7  o 67.005  2.8259 45.416  3.7852  46.253  5.4555  44.639  5.2562  67.592  4.0356 66.418  3.9569 1.173775       5.651813  
1 1 1 14  -5  8  o 63.539  1.8855 40.527  2.3905  42.261  3.5288  39.057  3.2496  64.782  2.7236 62.296  2.6082 2.485607       3.771054  
1 1 1 14  -5  9  o 85.070  2.5396 73.232  4.3124  76.079  6.3417  70.783  5.8817  86.580  3.6623 83.560  3.5194 3.020714       5.079281  
1 1 1 14  -5  10 o 22.566  0.7416 5.0992  0.3335  5.1165  0.4933  5.0846  0.4527  22.600  1.0914 22.532  1.0045 0.6747437E-01  1.483258  
1 1 1 14  -5  11 o 30.329  0.9300 9.1939  0.5631  8.6309  0.7686  9.8462  0.8273  29.331  1.3101 31.327  1.3204 -1.996265      1.860056  
1 1 1 14  -5  12 o 14.812  0.6633 0.0000  0.0000  ?       ?       2.1962  0.1965  ?       ?      14.812  0.6633 ?              ?         
1 1 1 14  -5  13 o 24.585  0.7389 6.0314  0.3621  5.6693  0.4884  6.4732  0.5395  23.772  1.0274 25.398  1.0622 -1.626558      1.477726  
1 1 1 14  -4  0  o 33.345  1.1279 11.125  0.7519  11.521  1.0791  10.750  1.0483  33.923  1.5906 32.768  1.5995 1.154613       2.255754  
1 1 1 14  -4  1  f 85.425  2.5360 73.332  4.3274  71.312  5.9459  75.607  6.3100  84.184  3.5315 86.665  3.6405 -2.481331      5.071938  
1 1 1 14  -4  2  o 152.074 4.5626 236.159 13.869  231.675 19.234  241.017 20.019  150.605 6.3855 153.544 6.5189 -2.938690      9.125241  
1 1 1 14  -4  3  o 100.127 2.9773 101.217 5.9614  100.307 8.3467  102.165 8.5171  99.672  4.1871 100.581 4.2340 -0.9084167     5.954679  
1 1 1 14  -4  4  o 64.803  1.9385 42.176  2.5122  42.686  3.5759  41.679  3.5301  65.189  2.7427 64.416  2.7401 0.7731476      3.876932  
1 1 1 14  -4  5  o 36.867  1.1664 13.596  0.8586  13.325  1.1756  13.904  1.2568  36.476  1.6115 37.257  1.6866 -0.7814560     2.332736  
1 1 1 14  -4  6  o 70.074  2.0859 49.326  2.9209  48.386  4.0363  50.359  4.2324  69.379  2.9089 70.769  2.9903 -1.390160      4.171725  
1 1 1 14  -4  7  o 49.164  2.0716 24.210  2.0285  25.696  3.0408  23.018  2.7229  50.507  3.0102 47.821  2.8470 2.686527       4.143294  
1 1 1 14  -4  8  o 48.861  1.4573 23.866  1.4197  22.672  1.9185  25.311  2.1109  47.520  2.0186 50.201  2.1024 -2.681011      2.914587  
1 1 1 14  -4  9  o 85.397  2.5576 74.039  4.3682  73.943  6.1910  74.135  6.1642  85.338  3.6273 85.456  3.6067 -0.1180573     5.115239  
1 1 1 14  -4  10 o 55.001  1.6358 30.477  1.7975  31.267  2.6134  29.767  2.4764  55.670  2.3472 54.332  2.2789 1.337780       3.271538  
1 1 1 14  -4  11 o 30.501  0.9295 9.1814  0.5576  10.163  0.8887  8.5441  0.7162  31.817  1.3965 29.186  1.2269 2.630381       1.858930  
1 1 1 14  -4  12 o 48.432  1.4474 23.634  1.3978  24.773  2.0760  22.690  1.8905  49.482  2.0977 47.382  1.9950 2.099602       2.894890  
1 1 1 14  -4  13 o 19.245  0.6027 3.6617  0.2282  3.9875  0.3623  3.4474  0.2939  19.942  0.9084 18.548  0.7923 1.393570       1.205380  
1 1 1 14  -3  0  o 39.078  1.2449 15.292  0.9724  15.241  1.3501  15.346  1.4016  39.011  1.7304 39.144  1.7903 -0.1324501     2.489863  
1 1 1 14  -3  1  o 42.955  1.3288 18.405  1.1372  17.635  1.5301  19.354  1.6996  41.958  1.8234 43.951  1.9335 -1.992981      2.657686  
1 1 1 14  -3  2  o 83.539  2.4808 70.124  4.1395  72.550  6.0445  67.981  5.6806  84.889  3.5602 82.189  3.4558 2.700699       4.961656  
1 1 1 14  -3  3  o 65.769  1.9604 43.428  2.5778  42.856  3.5900  44.036  3.7039  65.325  2.7478 66.213  2.7969 -0.8885498     3.920878  
1 1 1 14  -3  4  o 53.519  1.6106 28.724  1.7237  29.177  2.4657  28.292  2.4104  53.931  2.2860 53.108  2.2694 0.8230896      3.221161  
1 1 1 14  -3  5  o 49.834  1.5153 24.891  1.5100  25.560  2.1574  24.249  2.1141  50.490  2.1364 49.177  2.1495 1.312988       3.030590  
1 1 1 14  -3  6  f 86.609  2.5734 75.643  4.4561  77.012  6.4032  74.358  6.2052  87.363  3.6647 85.855  3.6138 1.508072       5.146833  
1 1 1 14  -3  7  o 86.508  3.6781 76.579  6.3627  77.411  9.0925  75.781  8.9069  86.958  5.2281 86.058  5.1749 0.9000397      7.356145  
1 1 1 14  -3  8  o 65.760  1.9633 43.447  2.5761  45.568  3.8045  41.652  3.5007  67.227  2.8296 64.293  2.7225 2.933586       3.926645  
1 1 1 14  -3  9  o 60.183  1.7968 36.496  2.1619  37.294  3.1112  35.751  3.0062  60.816  2.5579 59.551  2.5241 1.265179       3.593600  
1 1 1 14  -3  11 o 37.447  1.6121 13.822  1.1799  15.861  1.9282  12.602  1.4917  39.568  2.4366 35.326  2.1114 4.242138       3.224109  
1 1 1 14  -3  12 o 20.079  0.6390 3.9820  0.2515  4.3301  0.4042  3.7620  0.3213  20.781  0.9725 19.377  0.8291 1.404003       1.277933  
1 1 1 14  -3  13 o 28.107  0.8530 7.9392  0.4789  7.9809  0.6958  7.9017  0.6601  28.174  1.2349 28.041  1.1771 0.1331635      1.706010  
1 1 1 14  -2  0  o 42.475  1.3170 18.056  1.1182  18.574  1.6141  17.578  1.5505  43.060  1.8742 41.890  1.8507 1.170288       2.633951  
1 1 1 14  -2  1  o 29.338  1.0013 8.5665  0.5858  9.3250  0.8694  7.9358  0.7927  30.521  1.4243 28.156  1.4078 2.364613       2.002566  
1 1 1 14  -2  2  o 119.735 3.5694 145.065 8.5339  150.587 12.505  140.253 11.675  121.835 5.1321 117.635 4.9623 4.200195       7.138832  
1 1 1 14  -2  3  o 105.049 3.1235 111.601 6.5617  112.669 9.3653  110.572 9.1964  105.537 4.4370 104.561 4.3976 0.9761124      6.247094  
1 1 1 14  -2  4  o 20.356  1.1455 4.1469  0.4664  4.1469  0.4664  ?       ?       20.356  1.1455 ?       ?      ?              ?         
1 1 1 14  -2  5  o 90.240  2.6808 82.100  4.8368  83.304  6.9460  80.967  6.7391  90.875  3.8217 89.604  3.7605 1.271416       5.361600  
1 1 1 14  -2  6  o 61.793  1.8440 38.382  2.2789  38.488  3.2160  38.275  3.2298  61.880  2.5985 61.706  2.6171 0.1738167      3.688014  
1 1 1 14  -2  7  o 76.838  2.8120 60.070  4.1043  59.420  6.9722  60.416  5.0771  76.339  4.5666 77.337  3.2825 -0.9974365     5.623957  
1 1 1 14  -2  8  o 50.987  1.8392 26.522  1.8127  27.583  2.3130  24.833  2.9181  52.379  2.2080 49.596  2.9419 2.782967       3.678319  
1 1 1 14  -2  9  o 45.638  1.3801 20.897  1.2580  21.868  1.8375  20.041  1.7259  46.630  1.9703 44.645  1.9329 1.984913       2.760118  
1 1 1 14  -2  10 o 29.320  0.9242 8.6244  0.5417  8.6420  0.7547  8.6058  0.7779  29.352  1.2856 29.287  1.3280 0.6451035E-01  1.848379  
1 1 1 14  -2  11 o 19.836  1.3334 3.7881  0.5001  3.4522  0.6036  4.5236  0.8931  18.519  1.6295 21.152  2.1111 -2.633026      2.666880  
1 1 1 14  -2  12 o 11.834  0.5756 0.0000  0.0000  ?       ?       1.4019  0.1362  ?       ?      11.834  0.5756 ?              ?         
1 1 1 14  -2  13 o 46.569  1.3967 21.856  1.2928  23.426  1.9633  20.654  1.7178  48.010  2.0447 45.128  1.9033 2.882034       2.793455  
1 1 1 14  -1  0  o 82.925  2.4625 69.018  4.0758  71.982  5.9992  66.478  5.5544  84.564  3.5471 81.286  3.4166 3.278183       4.924959  
1 1 1 14  -1  1  o 143.598 4.3047 209.845 12.340  218.448 18.134  202.426 16.840  146.280 6.1983 140.915 5.9752 5.364792       8.609408  
1 1 1 14  -1  2  o 36.117  1.1303 13.065  0.8163  13.158  1.1457  12.970  1.1633  36.248  1.5804 35.987  1.6163 0.2613564      2.260550  
1 1 1 14  -1  3  o 99.740  2.9659 100.479 5.9142  102.339 8.5058  98.737  8.2289  100.625 4.2265 98.855  4.1621 1.770569       5.931826  
1 1 1 14  -1  4  o 29.567  0.9702 8.6879  0.5699  8.2356  0.7561  9.2828  0.8672  28.683  1.3180 30.450  1.4241 -1.766426      1.940405  
1 1 1 14  -1  5  o 66.775  1.9829 44.824  2.6480  44.601  3.7167  45.054  3.7735  66.608  2.7900 66.942  2.8185 -0.3334732     3.965825  
1 1 1 14  -1  6  o 84.471  2.5204 72.137  4.2579  72.327  6.0346  71.949  6.0087  84.581  3.5673 84.361  3.5613 0.2198334      5.040727  
1 1 1 14  -1  7  o 67.552  2.0094 46.009  2.7147  46.170  3.8450  45.849  3.8335  67.670  2.8410 67.434  2.8424 0.2361984      4.018754  
1 1 1 14  -1  8  o 43.106  1.8073 18.606  1.5499  19.911  2.3413  17.588  2.0678  44.432  2.6347 41.780  2.4746 2.651863       3.614617  
1 1 1 14  -1  9  o 54.518  1.9856 30.301  2.0650  30.740  2.5724  29.504  3.4627  55.189  2.3305 53.846  3.2154 1.343197       3.971157  
1 1 1 14  -1  10 o 33.757  1.0386 11.440  0.7006  11.287  0.9678  11.609  1.0154  33.523  1.4435 33.992  1.4937 -0.4688835     2.077182  
1 1 1 14  -1  11 o 24.485  0.8154 5.9643  0.3953  5.6685  0.5182  6.3760  0.6113  23.770  1.0901 25.200  1.2130 -1.429960      1.630831  
1 1 1 14  -1  12 o 36.983  1.6593 13.930  1.2270  14.377  1.7491  13.498  1.7217  37.572  2.3277 36.394  2.3654 1.177967       3.318608  
1 1 1 14  -1  13 o 57.085  1.7314 33.391  1.9741  34.576  2.8831  32.344  2.7088  58.015  2.4848 56.155  2.4119 1.860077       3.462854  
1 1 1 14  -1  14 o 32.021  1.3865 10.355  0.8880  10.355  0.8880  ?       ?       32.021  1.3865 ?       ?      ?              ?         
1 1 1 14  0   0  o 137.791 5.9438 196.439 16.331  206.537 24.252  188.062 22.090  140.895 8.6064 134.687 8.2004 6.208176       11.88768  
1 1 1 14  0   1  o 22.969  0.8960 5.1863  0.4064  4.7217  0.5266  5.8704  0.6391  21.720  1.2123 24.217  1.3196 -2.496502      1.791947  
1 1 1 14  0   2  o 127.829 3.8208 164.972 9.7083  177.655 14.744  155.264 12.899  132.058 5.5825 123.600 5.2181 8.458809       7.641522  
1 1 1 14  0   3  o 122.747 3.6759 152.543 9.0034  160.065 13.292  146.166 12.238  125.498 5.2958 119.996 5.0995 5.502373       7.351844  
1 1 1 14  0   4  o 76.541  2.2737 58.677  3.4669  62.134  5.1877  55.887  4.6603  78.554  3.3020 74.527  3.1266 4.027229       4.547390  
1 1 1 14  0   5  o 56.602  1.6950 32.094  1.9152  33.688  2.8153  30.720  2.6130  57.903  2.4311 55.301  2.3625 2.601482       3.389952  
1 1 1 14  0   6  f 71.102  2.1155 50.882  3.0033  52.819  4.4049  49.199  4.1054  72.353  3.0440 69.851  2.9387 2.502365       4.231088  
1 1 1 14  0   7  o 13.209  0.8066 0.0000  0.0000  ?       ?       1.7461  0.2131  ?       ?      13.209  0.8066 ?              ?         
1 1 1 14  0   8  o 15.245  0.5866 2.2823  0.1771  2.6663  0.2749  2.0100  0.2315  16.320  0.8422 14.170  0.8167 2.149674       1.173154  
1 1 1 14  0   9  o 58.757  2.4973 35.263  2.9300  34.135  4.0097  36.555  4.2921  57.774  3.4702 59.740  3.5923 -1.965755      4.994691  
1 1 1 14  0   10 o 17.498  0.9032 3.0678  0.3161  3.0678  0.3161  ?       ?       17.498  0.9032 ?       ?      ?              ?         
1 1 1 14  0   11 o 27.397  0.8673 7.5231  0.4746  7.8943  0.6924  7.1940  0.6519  28.032  1.2350 26.762  1.2180 1.270662       1.734553  
1 1 1 14  0   12 o 26.185  1.1957 0.0000  0.0000  ?       ?       6.8946  0.6262  ?       ?      26.185  1.1957 ?              ?         
1 1 1 14  0   13 f 27.087  1.3190 7.4723  0.7122  7.6370  0.9746  7.2837  1.0432  27.428  1.7766 26.746  1.9502 0.6829033      2.638101  
1 1 1 14  0   15 o 29.156  1.0851 8.6499  0.6041  8.6725  0.7511  8.6084  1.0165  29.281  1.2825 29.031  1.7508 0.2504177      2.170265  
1 1 1 14  1   0  o 79.628  2.8899 64.920  4.4381  67.710  5.6508  60.428  7.1699  82.003  3.4455 77.253  4.6406 4.750740       5.779787  
1 1 1 14  1   1  o 100.428 4.2739 102.808 8.5673  107.060 12.602  99.154  11.682  102.312 6.1586 98.543  5.9275 3.769608       8.547715  
1 1 1 14  1   2  o 89.759  2.6653 80.783  4.7643  85.949  7.1477  76.652  6.3912  92.307  3.8717 87.212  3.6642 5.095901       5.330679  
1 1 1 14  1   3  o 69.606  2.0675 48.680  2.8770  49.628  4.1409  47.795  4.0001  70.258  2.9469 68.954  2.9006 1.303658       4.134937  
1 1 1 14  1   4  o 48.052  1.4455 23.025  1.3832  24.633  2.0762  21.742  1.8547  49.547  2.0952 46.557  1.9919 2.990219       2.890953  
1 1 1 14  1   6  o 66.682  1.9839 44.789  2.6434  46.059  3.8386  43.643  3.6454  67.573  2.8404 65.791  2.7704 1.782013       3.967731  
1 1 1 14  1   7  o 51.588  1.5404 26.781  1.5892  27.080  2.2657  26.491  2.2296  51.871  2.1840 51.305  2.1729 0.5662041      3.080794  
1 1 1 14  1   8  o 21.123  0.7239 4.4704  0.3057  4.4849  0.4277  4.4553  0.4371  21.158  1.0107 21.087  1.0365 0.7094193E-01  1.447732  
1 1 1 14  1   9  o 51.847  1.5566 27.152  1.6133  27.740  2.3271  26.608  2.2385  52.381  2.2213 51.312  2.1813 1.069412       3.113198  
1 1 1 14  1   10 o 32.917  1.2254 10.921  0.7704  10.948  1.2989  10.907  0.9568  32.907  1.9736 32.928  1.4529 -0.2040100E-01 2.450708  
1 1 1 14  1   11 o 36.101  1.3346 13.079  0.9028  12.866  1.0953  13.530  1.5942  35.723  1.5331 36.479  2.1851 -0.7564621     2.669281  
1 1 1 14  1   13 o 31.186  0.9767 9.8226  0.6092  9.8880  0.8654  9.7584  0.8577  31.289  1.3830 31.084  1.3797 0.2049751      1.953485  
1 1 1 14  1   14 o 20.527  1.1529 4.3138  0.4703  4.7060  0.6517  3.8879  0.6792  21.531  1.5134 19.524  1.7395 2.007359       2.305720  
1 1 1 14  1   15 o 21.767  0.7610 4.7802  0.3312  4.6281  0.4636  4.9387  0.4733  21.413  1.0826 22.122  1.0697 -0.7093220     1.521941  
1 1 1 14  1   16 o 4.4021  0.6983 0.2119  0.0931  -0.3737 0.1789  0.4294  0.1090  2.2735  1.1198 6.5307  0.8347 -4.257195      1.396676  
1 1 1 14  2   0  o 21.850  0.8235 4.7824  0.3595  4.9636  0.5048  4.5957  0.5123  22.271  1.1333 21.429  1.1953 0.8420677      1.647098  
1 1 1 14  2   1  o 77.113  2.2874 59.654  3.5201  62.315  5.1885  57.385  4.7915  78.692  3.2967 75.533  3.1718 3.158966       4.574773  
1 1 1 14  2   2  o 68.231  2.8890 46.686  3.9197  50.295  5.9412  43.905  5.2159  70.525  4.2121 65.936  3.9552 4.588875       5.778022  
1 1 1 14  2   3  o 49.868  1.4929 24.908  1.4871  25.853  2.1696  24.071  2.0423  50.756  2.1372 48.979  2.0849 1.777138       2.985720  
1 1 1 14  2   4  o 26.075  0.8650 6.7645  0.4497  7.4859  0.6668  6.1630  0.6089  27.342  1.2194 24.808  1.2273 2.533476       1.730098  
1 1 1 14  2   5  o 39.368  1.1907 15.486  0.9351  16.341  1.3843  14.769  1.2682  40.362  1.7149 38.375  1.6523 1.986496       2.381387  
1 1 1 14  2   6  o 109.359 3.3012 122.923 7.2201  123.509 10.262  122.349 10.160  109.609 4.6812 109.109 4.6560 0.4997787      6.602414  
1 1 1 14  2   7  o 43.093  1.2959 18.656  1.1161  19.199  1.6161  18.161  1.5431  43.690  1.8496 42.496  1.8156 1.193127       2.591776  
1 1 1 14  2   8  o 80.265  2.4213 65.984  3.8869  66.092  5.5091  65.877  5.4850  80.327  3.4291 80.202  3.4195 0.1252823      4.842692  
1 1 1 14  2   9  o 36.269  1.1051 13.240  0.8016  13.379  1.1352  13.102  1.1321  36.459  1.5568 36.078  1.5690 0.3808441      2.210265  
1 1 1 14  2   10 o 52.676  1.5861 28.191  1.6707  27.906  2.3367  28.489  2.3898  52.409  2.2293 52.943  2.2570 -0.5335350     3.172290  
1 1 1 14  2   11 o 6.9923  1.8221 0.5139  0.2574  0.5139  0.2574  ?       ?       6.9923  1.8221 ?       ?      ?              ?         
1 1 1 14  2   12 o 11.667  0.8290 1.2775  0.1644  1.5498  0.3530  1.2021  0.1857  12.389  1.4246 10.945  0.8484 1.443619       1.658070  
1 1 1 14  2   13 o 18.938  0.9977 0.0000  0.0000  ?       ?       3.6095  0.3779  ?       ?      18.938  0.9977 ?              ?         
1 1 1 14  2   14 o 18.110  0.7352 3.2809  0.2652  2.9094  0.3590  3.7268  0.3933  16.988  1.0566 19.232  1.0226 -2.243673      1.470470  
1 1 1 14  2   15 o 13.509  1.1795 1.8353  0.3094  1.7402  0.3889  1.9992  0.5107  13.072  1.4874 13.946  1.8310 -0.8740530     2.359018  
1 1 1 14  2   16 o 7.7572  0.9252 0.0000  0.0000  ?       ?       0.6071  0.1435  ?       ?      7.7572  0.9252 ?              ?         
1 1 1 14  2   17 o 11.274  0.8067 1.4019  0.1627  1.0238  0.2801  1.5946  0.2000  9.9781  1.4037 12.571  0.7953 -2.592621      1.613309  
1 1 1 14  3   0  o 31.401  0.9997 9.8662  0.6269  9.7713  0.8619  9.9728  0.9136  31.242  1.3794 31.560  1.4474 -0.3186836     1.999421  
1 1 1 14  3   1  o 111.614 3.3279 125.994 7.4086  132.183 10.976  120.813 10.041  114.086 4.8103 109.141 4.6001 4.945450       6.655854  
1 1 1 14  3   2  o 13.590  0.9165 0.0000  0.0000  ?       ?       1.8482  0.2491  ?       ?      13.590  0.9165 ?              ?         
1 1 1 14  3   3  o 24.757  1.3326 6.1228  0.6558  7.1384  0.9601  5.2344  0.8980  26.677  1.7994 22.838  1.9660 3.839867       2.665123  
1 1 1 14  3   4  o 36.327  1.6283 13.271  1.1829  13.506  1.6749  13.038  1.6709  36.649  2.2851 36.005  2.3203 0.6435738      3.256585  
1 1 1 14  3   5  o 93.169  2.7914 88.435  5.1980  90.505  7.5200  86.541  7.1929  94.192  3.9919 92.146  3.9030 2.045876       5.582881  
1 1 1 14  3   6  o 53.156  1.5876 28.491  1.6876  28.318  2.3681  28.669  2.4057  52.994  2.2343 53.317  2.2560 -0.3230972     3.175167  
1 1 1 14  3   7  o 26.500  0.8422 7.0158  0.4454  7.4568  0.6567  6.6400  0.6062  27.268  1.2041 25.733  1.1779 1.535181       1.684461  
1 1 1 14  3   8  o 39.071  1.1826 15.266  0.9194  16.430  1.3877  14.354  1.2274  40.382  1.7182 37.759  1.6253 2.622288       2.365103  
1 1 1 14  3   9  o 43.215  1.3065 18.794  1.1257  17.964  1.5213  19.797  1.6734  42.176  1.8035 44.254  1.8906 -2.077915      2.612915  
1 1 1 14  3   10 o 12.996  0.6142 1.6906  0.1576  1.7136  0.2438  1.6741  0.2066  13.069  0.9329 12.923  0.7992 0.1456337      1.228389  
1 1 1 14  3   11 o 23.408  0.9810 5.5399  0.4328  5.4990  0.7481  5.5605  0.5307  23.307  1.6049 23.509  1.1287 -0.2021217     1.962065  
1 1 1 14  3   12 o 8.3626  0.8204 0.6719  0.1280  0.7965  0.2345  0.6191  0.1528  8.8789  1.3206 7.8463  0.9736 1.032620       1.640714  
1 1 1 14  3   13 o 4.7884  2.0910 -0.0607 0.3781  -0.0607 0.3781  ?       ?       4.7884  2.0910 ?       ?      ?              ?         
1 1 1 14  3   14 o 4.7038  1.2406 0.1256  0.1485  0.3132  0.2739  0.0475  0.1768  5.7398  1.9726 3.6677  1.5052 2.072154       2.481258  
1 1 1 14  3   15 o 22.510  0.7818 5.0920  0.3495  5.4156  0.5324  4.8470  0.4633  23.123  1.1513 21.897  1.0580 1.225925       1.563617  
1 1 1 14  3   16 o 5.6769  1.9369 0.3169  0.2640  0.3169  0.2640  ?       ?       5.6769  1.9369 ?       ?      ?              ?         
1 1 1 14  3   17 o 7.2591  1.7163 0.5727  0.2456  0.5727  0.2456  ?       ?       7.2591  1.7163 ?       ?      ?              ?         
1 1 1 14  4   0  o 12.292  0.6599 1.5120  0.1622  1.5510  0.2300  1.4734  0.2288  12.450  0.9237 12.134  0.9427 0.3156252      1.319816  
1 1 1 14  4   1  o 90.540  2.6982 82.872  4.8794  85.573  7.1247  80.486  6.6962  91.909  3.8759 89.171  3.7547 2.738243       5.396357  
1 1 1 14  4   2  o 52.794  1.5764 27.943  1.6619  29.103  2.4358  26.933  2.2730  53.813  2.2632 51.775  2.1951 2.038097       3.152884  
1 1 1 14  4   3  f 85.617  2.5544 74.160  4.3658  77.240  6.4176  71.507  5.9564  87.246  3.6779 83.989  3.5460 3.257614       5.108875  
1 1 1 14  4   4  o 101.702 3.0646 105.909 6.2316  107.791 8.9485  104.136 8.6831  102.563 4.3624 100.841 4.3053 1.722382       6.129160  
1 1 1 14  4   5  o 64.528  2.3793 42.710  2.9162  43.362  3.6174  41.501  4.9287  65.431  2.7643 63.624  3.8733 1.806679       4.758506  
1 1 1 14  4   6  o 45.045  1.9539 20.123  1.7308  23.179  2.7713  18.169  2.2162  47.749  2.9019 42.340  2.6172 5.409729       3.907807  
1 1 1 14  4   7  o 36.658  1.3825 13.475  0.9429  13.820  1.6846  13.317  1.1378  36.935  2.2805 36.381  1.5637 0.5533066      2.765088  
1 1 1 14  4   8  o 41.945  1.2651 17.760  1.0613  17.893  1.5078  17.631  1.4940  42.099  1.7908 41.791  1.7875 0.3083687      2.530233  
1 1 1 14  4   9  o 11.867  0.5993 1.3457  0.1382  1.7031  0.2316  1.1483  0.1721  13.031  0.8887 10.703  0.8042 2.328279       1.198547  
1 1 1 14  4   10 o 35.704  1.5996 0.0000  0.0000  ?       ?       12.899  1.1422  ?       ?      35.704  1.5996 ?              ?         
1 1 1 14  4   11 o 8.1947  0.9112 0.0000  0.0000  ?       ?       0.6745  0.1493  ?       ?      8.1947  0.9112 ?              ?         
1 1 1 14  4   12 o 21.730  1.0603 0.0000  0.0000  ?       ?       4.7570  0.4608  ?       ?      21.730  1.0603 ?              ?         
1 1 1 14  4   13 o 20.291  0.7461 4.1558  0.3027  4.0786  0.4320  4.2302  0.4241  20.103  1.0745 20.480  1.0355 -0.3769188     1.492254  
1 1 1 14  4   14 o 34.507  1.0911 12.140  0.7519  11.578  1.0290  12.784  1.1013  33.659  1.5285 35.354  1.5575 -1.694477      2.182256  
1 1 1 14  4   15 o 18.786  1.6382 3.6386  0.6155  3.6386  0.6155  ?       ?       18.786  1.6382 ?       ?      ?              ?         
1 1 1 14  4   16 o 13.147  0.8169 1.8528  0.2027  1.2267  0.2978  2.3932  0.2767  10.920  1.3636 15.374  0.8999 -4.453753      1.633728  
1 1 1 14  4   18 o 3.1820  1.1130 -0.7070 0.2436  -0.8061 0.3104  -0.5481 0.3931  2.7198  1.3598 3.6443  1.7625 -0.9245715     2.226053  
1 1 1 14  4   19 o 12.431  0.8169 0.0000  0.0000  ?       ?       1.5728  0.2031  ?       ?      12.431  0.8169 ?              ?         
1 1 1 14  5   0  o 58.605  2.4685 34.043  2.8474  38.613  4.5390  31.077  3.6563  61.747  3.6755 55.464  3.2962 6.283421       4.936971  
1 1 1 14  5   1  o 67.786  2.4500 47.119  3.2041  48.992  4.0784  44.099  5.1788  69.687  2.9262 65.884  3.9302 3.803383       4.899918  
1 1 1 14  5   2  o 30.177  0.9456 9.1261  0.5706  9.2535  0.8049  8.9974  0.8090  30.389  1.3243 29.964  1.3500 0.4246559      1.891113  
1 1 1 14  5   3  o 55.854  1.6677 31.383  1.8604  32.486  2.7194  30.412  2.5506  56.769  2.3952 54.940  2.3212 1.828533       3.335423  
1 1 1 14  5   4  o 56.928  1.7039 32.733  1.9400  32.983  2.7540  32.486  2.7333  57.144  2.4097 56.712  2.4098 0.4320297      3.407881  
1 1 1 14  5   5  o 33.487  1.0277 11.213  0.6862  11.881  1.0191  10.659  0.9282  34.393  1.4816 32.581  1.4245 1.812122       2.055312  
1 1 1 14  5   6  o 53.140  1.5939 28.603  1.6939  28.705  2.4013  28.502  2.3899  53.234  2.2555 53.046  2.2527 0.1876221      3.187721  
1 1 1 14  5   7  o 46.462  1.3995 21.806  1.2990  21.183  1.7862  22.504  1.8925  45.767  1.9514 47.157  2.0066 -1.389805      2.799033  
1 1 1 14  5   8  f 42.918  1.8782 18.887  1.6114  18.677  2.2380  19.113  2.3219  42.685  2.6216 43.151  2.6904 -0.4668541     3.756485  
1 1 1 14  5   9  o 44.679  1.9635 20.661  1.7544  20.968  2.4994  20.363  2.4631  45.006  2.7767 44.352  2.7768 0.6541443      3.926933  
1 1 1 14  5   10 o 33.824  1.0460 11.569  0.7075  11.473  0.9978  11.665  1.0034  33.683  1.4812 33.964  1.4772 -0.2809982     2.091902  
1 1 1 14  5   11 o 18.684  0.9992 0.0000  0.0000  ?       ?       3.5139  0.3734  ?       ?      18.684  0.9992 ?              ?         
1 1 1 14  5   12 o 26.119  0.8651 6.8981  0.4512  6.9404  0.6580  6.8605  0.6198  26.187  1.2564 26.052  1.1896 0.1351089      1.730201  
1 1 1 14  5   13 o 14.080  0.7640 2.0209  0.2130  1.8309  0.3147  2.1814  0.2893  13.452  1.1696 14.708  0.9833 -1.256569      1.528063  
1 1 1 14  5   17 o 5.7501  1.3932 0.3747  0.1829  -0.2503 0.5455  0.4539  0.1941  5.0638  2.3297 6.4363  1.5286 -1.372462      2.786426  
1 1 1 14  5   18 o 10.064  1.4219 1.0716  0.2862  1.0716  0.2862  ?       ?       10.064  1.4219 ?       ?      ?              ?         
1 1 1 14  5   19 o 20.665  0.7822 4.4448  0.3230  4.3878  0.4649  4.4979  0.4490  20.517  1.1330 20.813  1.0786 -0.2954960     1.564325  
1 1 1 14  6   0  o 54.905  1.6376 30.284  1.7964  31.227  2.6132  29.440  2.4736  55.710  2.3454 54.100  2.2861 1.609146       3.275230  
1 1 1 14  6   1  o 48.198  1.7654 23.220  1.5910  23.970  2.8205  22.870  1.9268  48.698  2.8959 47.698  2.0198 0.9995842      3.530731  
1 1 1 14  6   2  o 15.856  0.7392 2.4301  0.2277  2.8859  0.3805  2.1759  0.2841  16.971  1.1210 14.740  0.9639 2.230894       1.478381  
1 1 1 14  6   3  o 24.558  1.0520 5.9490  0.5104  5.4159  0.6620  6.7302  0.8015  23.229  1.4250 25.886  1.5480 -2.656971      2.104067  
1 1 1 14  6   4  o 77.029  2.3230 60.598  3.5738  62.762  5.2232  58.693  4.9005  78.293  3.3357 75.766  3.2340 2.527061       4.646023  
1 1 1 14  6   5  o 36.267  1.1082 13.212  0.8027  13.708  1.1735  12.776  1.1005  36.902  1.5900 35.632  1.5442 1.269489       2.216478  
1 1 1 14  6   6  o 55.152  1.6608 30.901  1.8308  31.612  2.6465  30.248  2.5353  55.751  2.3735 54.554  2.3237 1.197269       3.321562  
1 1 1 14  6   7  o 14.358  0.8386 0.0000  0.0000  ?       ?       2.0670  0.2408  ?       ?      14.358  0.8386 ?              ?         
1 1 1 14  6   8  o 32.846  1.0323 10.714  0.6695  12.005  1.0531  9.8375  0.8674  34.465  1.5278 31.228  1.3888 3.237532       2.064663  
1 1 1 14  6   9  o 22.098  0.7574 4.8883  0.3338  4.6013  0.4523  5.2319  0.4949  21.390  1.0572 22.806  1.0849 -1.415167      1.514849  
1 1 1 14  6   10 o 8.5412  1.2026 0.8615  0.1568  0.5865  0.3576  0.9269  0.1745  7.4805  2.2269 9.6020  0.9085 -2.121429      2.405130  
1 1 1 14  6   11 o 24.223  1.1981 5.9957  0.5799  6.2582  0.8181  5.7306  0.8221  24.768  1.6515 23.677  1.7361 1.091658       2.396120  
1 1 1 14  6   12 o 23.812  1.5818 5.7863  0.7533  5.7863  0.7533  ?       ?       23.812  1.5818 ?       ?      ?              ?         
1 1 1 14  6   13 o 17.263  0.7546 2.9893  0.2560  3.1457  0.4057  2.8859  0.3299  17.619  1.1514 16.907  0.9757 0.7121048      1.509217  
1 1 1 14  6   14 o 15.234  0.7525 2.3493  0.2241  2.3871  0.3580  2.3249  0.2873  15.311  1.1690 15.157  0.9478 0.1542282      1.504983  
1 1 1 14  6   15 o 4.6425  0.9590 0.0376  0.1584  -0.7812 0.2623  0.5077  0.1988  2.4071  1.2112 6.8778  1.4872 -4.470728      1.918005  
1 1 1 14  6   17 o 9.9714  1.0748 0.0000  0.0000  ?       ?       1.0276  0.2144  ?       ?      9.9714  1.0748 ?              ?         
1 1 1 14  6   18 o 17.135  0.7341 3.0399  0.2501  2.9430  0.3706  3.1209  0.3389  16.850  1.0996 17.419  0.9728 -0.5686436     1.468184  
1 1 1 14  6   19 o 8.2923  1.0764 0.7195  0.1717  0.9401  0.2799  0.5865  0.2173  9.3391  1.4987 7.2455  1.5455 2.093629       2.152858  
1 1 1 14  7   0  o 66.137  1.9758 44.258  2.6130  44.823  3.7382  43.718  3.6539  66.545  2.8088 65.729  2.7795 0.8166275      3.951554  
1 1 1 14  7   1  o 76.412  2.2941 59.317  3.4993  61.840  5.1451  57.146  4.7732  77.895  3.3026 74.929  3.1851 2.965569       4.588251  
1 1 1 14  7   2  o 69.439  2.0832 49.029  2.8925  49.684  4.1413  48.404  4.0419  69.886  2.9629 68.993  2.9292 0.8929672      4.166415  
1 1 1 14  7   3  o 29.129  0.9112 8.5091  0.5305  8.7630  0.7674  8.2767  0.7342  29.544  1.2987 28.714  1.2785 0.8296528      1.822416  
1 1 1 14  7   4  o 45.980  1.6894 21.586  1.4803  21.105  2.4897  21.848  1.8410  45.470  2.7378 46.489  1.9800 -1.019421      3.378738  
1 1 1 14  7   5  f 49.709  2.1283 25.278  2.1068  23.978  2.8254  26.906  3.1618  48.317  2.9238 51.102  3.0936 -2.785156      4.256662  
1 1 1 14  7   6  o 16.697  0.8117 2.7175  0.2669  2.2630  0.3447  3.3982  0.4219  15.006  1.1487 18.388  1.1471 -3.382397      1.623392  
1 1 1 14  7   7  o 56.828  2.1365 33.743  2.2961  33.917  2.8311  33.409  3.9250  57.431  2.4648 56.226  3.4904 1.204903       4.272936  
1 1 1 14  7   8  o 22.225  0.7489 4.9548  0.3323  4.7505  0.4541  5.1904  0.4877  21.735  1.0445 22.715  1.0734 -0.9803772     1.497755  
1 1 1 14  7   9  o 10.942  1.2417 1.2093  0.2717  1.2093  0.2717  ?       ?       10.942  1.2417 ?       ?      ?              ?         
1 1 1 14  7   10 f 6.0422  1.9210 0.3702  0.2606  0.3702  0.2606  ?       ?       6.0422  1.9210 ?       ?      ?              ?         
1 1 1 14  7   11 o 19.894  0.7481 3.9836  0.2958  4.0817  0.4459  3.9065  0.3954  20.104  1.1090 19.685  1.0043 0.4187870      1.496152  
1 1 1 14  7   12 o 10.373  1.0685 0.0000  0.0000  ?       ?       1.0882  0.2217  ?       ?      10.373  1.0685 ?              ?         
1 1 1 14  7   13 o 4.0433  1.6405 0.0000  0.0000  ?       ?       0.0766  0.2076  ?       ?      4.0433  1.6405 ?              ?         
1 1 1 14  7   14 o 12.354  1.7973 0.0000  0.0000  ?       ?       1.6055  0.4441  ?       ?      12.354  1.7973 ?              ?         
1 1 1 14  7   15 o 6.4785  1.5805 0.4084  0.2475  0.2870  0.3201  0.5890  0.3904  5.6543  2.1098 7.3027  2.3540 -1.648386      3.161092  
1 1 1 14  7   16 o 8.8834  1.0549 0.8980  0.1731  0.5810  0.2581  1.1572  0.2333  7.1810  1.7990 10.586  1.1022 -3.404716      2.109800  
1 1 1 14  7   17 o 3.0341  1.3989 0.0000  0.0000  ?       ?       -0.1343 0.1980  ?       ?      3.0341  1.3989 ?              ?         
1 1 1 14  7   18 o 5.2429  1.6757 0.0000  0.0000  ?       ?       0.3013  0.1981  ?       ?      5.2429  1.6757 ?              ?         
1 1 1 14  7   19 o 8.7608  1.5382 0.7910  0.1933  1.1335  0.5671  0.7460  0.2057  9.1203  2.8225 8.4012  1.2240 0.7191858      3.076450  
1 1 1 14  8   0  o 54.509  1.6313 30.022  1.7783  30.137  2.5215  29.907  2.5084  54.613  2.3086 54.405  2.3053 0.2085152      3.262506  
1 1 1 14  8   1  o 38.162  1.1550 14.643  0.8811  14.409  1.2233  14.896  1.2701  37.847  1.6161 38.476  1.6505 -0.6292305     2.309950  
1 1 1 14  8   2  o 37.468  1.1382 14.135  0.8529  14.129  1.2012  14.141  1.2113  37.461  1.6033 37.476  1.6161 -0.1464081E-01 2.276473  
1 1 1 14  8   3  o 56.797  1.7070 32.810  1.9389  32.604  2.7233  33.022  2.7611  56.619  2.4049 56.974  2.4231 -0.3548279     3.413949  
1 1 1 14  8   4  o 32.330  0.9928 10.435  0.6380  11.296  0.9696  9.7776  0.8473  33.489  1.4476 31.171  1.3592 2.318777       1.985681  
1 1 1 14  8   5  o 19.230  0.6788 3.7061  0.2609  3.5536  0.3607  3.8733  0.3777  18.816  0.9585 19.644  0.9614 -0.8279972     1.357604  
1 1 1 14  8   6  o 29.185  1.2850 0.0000  0.0000  ?       ?       8.5849  0.7500  ?       ?      29.185  1.2850 ?              ?         
1 1 1 14  8   7  o 17.586  0.6572 3.1075  0.2308  3.1025  0.3359  3.1119  0.3176  17.570  0.9559 17.602  0.9021 -0.3154564E-01 1.314389  
1 1 1 14  8   8  o 14.824  0.6658 1.9436  0.1821  2.9625  0.3510  1.5685  0.2130  17.153  1.0232 12.494  0.8523 4.658659       1.331676  
1 1 1 14  8   9  o 15.487  0.9692 2.6736  0.2646  1.8564  0.4592  3.0797  0.3237  13.480  1.7033 17.493  0.9253 -4.013358      1.938446  
1 1 1 14  8   10 o 15.971  0.9986 2.4194  0.2877  3.0004  0.5645  2.2154  0.3344  17.135  1.6473 14.808  1.1291 2.326565       1.997110  
1 1 1 14  8   11 o 8.0010  1.2128 0.6782  0.1857  0.7041  0.2910  0.6604  0.2413  8.1045  1.8373 7.8976  1.5836 0.2069492      2.425555  
1 1 1 14  8   12 o 14.953  0.7611 2.0476  0.2121  2.9156  0.3986  1.7047  0.2505  16.927  1.1773 12.980  0.9650 3.946930       1.522266  
1 1 1 14  8   13 o 6.2974  1.9780 0.4223  0.2771  0.4223  0.2771  ?       ?       6.2974  1.9780 ?       ?      ?              ?         
1 1 1 14  8   14 o 9.8178  1.1206 0.0000  0.0000  ?       ?       0.9855  0.2200  ?       ?      9.8178  1.1206 ?              ?         
1 1 1 14  8   15 o 14.610  1.1787 2.2114  0.3444  2.2114  0.3444  ?       ?       14.610  1.1787 ?       ?      ?              ?         
1 1 1 14  8   16 o 5.5661  2.0072 0.3104  0.2866  0.3104  0.2866  ?       ?       5.5661  2.0072 ?       ?      ?              ?         
1 1 1 14  8   17 o 3.9879  1.3014 -0.2200 0.2401  -0.3551 0.3142  -0.0304 0.3721  3.4122  1.6327 4.5636  2.0271 -1.151380      2.602865  
1 1 1 14  8   18 o 8.2403  1.3982 0.8235  0.2639  1.3102  0.3627  0.2764  0.3846  10.894  1.6648 5.5868  2.2469 5.307014       2.796474  
1 1 1 14  8   19 o 5.8710  1.7760 0.0394  0.3549  0.8318  0.6539  -0.2914 0.4225  7.6175  2.9722 4.1246  1.9447 3.492845       3.551917  
1 1 1 14  9   0  o 33.133  1.0175 11.012  0.6733  11.509  0.9858  10.578  0.9217  33.829  1.4570 32.437  1.4208 1.391617       2.035101  
1 1 1 14  9   1  o 12.513  0.9287 1.5696  0.2324  1.5696  0.2324  ?       ?       12.513  0.9287 ?       ?      ?              ?         
1 1 1 14  9   2  o 24.438  0.7972 5.9875  0.3893  6.2708  0.5638  5.7294  0.5383  24.990  1.1281 23.887  1.1267 1.103127       1.594415  
1 1 1 14  9   3  o 23.482  0.7792 5.5368  0.3657  5.4705  0.5071  5.6086  0.5279  23.337  1.0865 23.627  1.1171 -0.2897625     1.558318  
1 1 1 14  9   4  o 21.965  0.7350 4.7968  0.3207  4.4269  0.4247  5.2881  0.4894  20.992  1.0115 22.938  1.0668 -1.945377      1.470042  
1 1 1 14  9   5  o 13.301  0.6267 1.7169  0.1621  2.0259  0.2698  1.5423  0.2028  14.203  0.9498 12.399  0.8178 1.803580       1.253356  
1 1 1 14  9   6  o 14.659  0.6378 2.1655  0.1864  2.0602  0.2703  2.2610  0.2574  14.315  0.9442 15.004  0.8577 -0.6883688     1.275647  
1 1 1 14  9   7  o 17.032  0.6717 2.9088  0.2277  3.0098  0.3416  2.8280  0.3055  17.293  0.9876 16.771  0.9107 0.5223465      1.343345  
1 1 1 14  9   8  o 27.198  1.2337 0.0000  0.0000  ?       ?       7.4848  0.6711  ?       ?      27.198  1.2337 ?              ?         
1 1 1 14  9   9  f 16.691  0.8427 2.8007  0.2566  2.8641  0.4743  2.7745  0.3050  16.784  1.4129 16.598  0.9189 0.1860275      1.685459  
1 1 1 14  9   10 o 8.7751  0.9542 0.6137  0.1605  1.8861  0.2930  0.0685  0.1918  13.656  1.0728 3.8945  1.5783 9.761152       1.908373  
1 1 1 14  9   13 o 14.287  1.2792 0.9170  0.2324  4.8504  0.8149  0.5686  0.2425  21.353  1.9081 7.2224  1.7044 14.13011       2.558473  
1 1 1 14  9   14 o 3.8690  1.3404 -0.3885 0.2405  -0.6573 0.6033  -0.3377 0.2622  4.6566  2.2363 3.0815  1.4785 1.575087       2.680873  
1 1 1 14  9   15 o 18.414  1.0148 2.6801  0.3165  1.9835  0.3515  5.6669  0.7278  13.785  1.2750 23.043  1.5792 -9.258574      2.029637  
1 1 1 14  9   16 o 7.8749  1.2124 0.6852  0.1806  0.7762  0.2979  0.6322  0.2271  8.2148  1.8566 7.5349  1.5595 0.6798573      2.424700  
1 1 1 14  9   17 o 6.3940  1.1179 0.4883  0.1851  -0.0770 0.3031  0.8247  0.2338  3.9892  1.7983 8.7988  1.3285 -4.809679      2.235844  
1 1 1 14  9   19 o 4.6067  1.4373 0.1078  0.2076  -0.7776 0.7168  0.1889  0.2169  4.7134  2.3020 4.5000  1.7218 0.2133789      2.874662  
1 1 1 14  10  0  o 23.837  1.2086 5.6698  0.5688  5.3433  0.7386  6.1453  0.8915  23.018  1.6045 24.656  1.8078 -1.638790      2.417140  
1 1 1 14  10  1  o 54.704  2.0479 30.935  2.1169  30.626  3.6289  31.094  2.6063  54.217  3.3467 55.190  2.3612 -0.9733696     4.095773  
1 1 1 14  10  2  o 50.505  1.5257 26.015  1.5411  26.109  2.1868  25.921  2.1723  50.595  2.1611 50.415  2.1544 0.1799393      3.051481  
1 1 1 14  10  3  o 29.366  0.9116 8.6526  0.5336  8.2365  0.7197  9.1605  0.7952  28.591  1.2586 30.141  1.3191 -1.549986      1.823221  
1 1 1 14  10  4  o 28.644  0.9058 8.2222  0.5169  8.8683  0.7743  7.7029  0.6942  29.648  1.3059 27.640  1.2557 2.007347       1.811662  
1 1 1 14  10  5  o 17.770  0.6761 3.1537  0.2391  3.4002  0.3605  2.9601  0.3195  18.383  0.9806 17.157  0.9310 1.225737       1.352152  
1 1 1 14  10  6  o 12.207  0.6789 1.5093  0.1644  1.3005  0.2342  1.7122  0.2308  11.363  1.0304 13.051  0.8844 -1.687752      1.357883  
1 1 1 14  10  7  o 18.264  0.7017 3.3723  0.2555  3.1406  0.3668  3.5908  0.3562  17.645  1.0394 18.882  0.9431 -1.236719      1.403467  
1 1 1 14  10  8  o 14.538  0.7277 2.1589  0.2087  1.7864  0.2994  2.5106  0.2909  13.290  1.1264 15.785  0.9215 -2.494739      1.455365  
1 1 1 14  10  9  o 22.777  1.0792 0.0000  0.0000  ?       ?       5.2496  0.4916  ?       ?      22.777  1.0792 ?              ?         
1 1 1 14  10  10 o 11.910  0.7959 1.4322  0.1861  1.4944  0.2951  1.3911  0.2399  12.107  1.2186 11.714  1.0240 0.3929014      1.591717  
1 1 1 14  10  11 o 5.6079  1.8857 0.3180  0.2502  0.3180  0.2502  ?       ?       5.6079  1.8857 ?       ?      ?              ?         
1 1 1 14  10  12 o 7.8743  1.6001 0.0000  0.0000  ?       ?       0.6690  0.2432  ?       ?      7.8743  1.6001 ?              ?         
1 1 1 14  10  13 o 11.411  0.9002 1.3248  0.2000  1.4951  0.3294  1.2253  0.2518  11.939  1.3797 10.884  1.1566 1.054921       1.800343  
1 1 1 14  10  14 o 10.348  1.1850 0.0000  0.0000  ?       ?       1.1116  0.2452  ?       ?      10.348  1.1850 ?              ?         
1 1 1 14  10  15 o 5.9816  1.1815 0.4154  0.1804  -0.0271 0.2952  0.6791  0.2279  4.1198  1.8208 7.8434  1.5063 -3.723639      2.363099  
1 1 1 14  10  17 o 5.3860  1.6928 0.1103  0.2111  0.3943  0.7505  0.0859  0.2200  6.7450  2.9456 4.0269  1.6690 2.718075       3.385570  
1 1 1 14  10  18 o 10.061  3.3387 1.6007  0.7843  1.6007  0.7843  ?       ?       10.061  3.3387 ?       ?      ?              ?         
1 1 1 14  10  19 o 6.0706  2.7520 0.2577  0.7197  0.2577  0.7197  ?       ?       6.0706  2.7520 ?       ?      ?              ?         
1 1 1 14  11  0  o 42.399  1.2837 18.234  1.0883  18.073  1.5211  18.403  1.5577  42.212  1.8017 42.586  1.8289 -0.3735809     2.567310  
1 1 1 14  11  1  o 48.032  1.4563 23.538  1.3990  23.517  1.9704  23.561  1.9866  48.013  2.0520 48.050  2.0672 -0.3776932E-01 2.912697  
1 1 1 14  11  2  o 27.778  0.8854 7.7506  0.4909  8.1965  0.7232  7.3697  0.6684  28.514  1.2682 27.043  1.2358 1.470861       1.770750  
1 1 1 14  11  3  o 38.481  1.1783 15.046  0.9059  14.707  1.2477  15.425  1.3174  38.032  1.6403 38.929  1.6921 -0.8973236     2.356611  
1 1 1 14  11  4  o 25.944  1.2300 6.8280  0.6347  6.5269  0.8471  7.2135  0.9585  25.315  1.6732 26.574  1.8034 -1.259167      2.460035  
1 1 1 14  11  5  o 7.3380  1.4991 0.5683  0.2296  0.5693  0.2970  0.5668  0.3620  7.3153  1.9811 7.3606  2.2505 -0.4537582E-01 2.998229  
1 1 1 14  11  6  o 15.309  1.0750 2.1493  0.3120  1.6354  0.3763  3.2804  0.5582  12.678  1.4840 17.941  1.5557 -5.262683      2.150015  
1 1 1 14  11  7  o 32.851  1.4926 11.251  0.9803  11.134  1.3651  11.376  1.4086  32.689  2.0880 33.013  2.1335 -0.3241730     2.985176  
1 1 1 14  11  8  o 16.333  0.9672 0.0000  0.0000  ?       ?       2.6953  0.3160  ?       ?      16.333  0.9672 ?              ?         
1 1 1 14  11  9  o 14.861  0.7472 2.2115  0.2169  2.3861  0.3518  2.1045  0.2755  15.307  1.1491 14.415  0.9556 0.8915911      1.494493  
1 1 1 14  11  10 o 4.8280  1.4436 0.0659  0.2251  0.0669  0.2705  0.0638  0.4059  4.4279  1.8439 5.2280  2.2217 -0.8001056     2.887202  
1 1 1 14  11  11 o 8.1137  1.8750 0.7262  0.2984  0.7262  0.2984  ?       ?       8.1137  1.8750 ?       ?      ?              ?         
1 1 1 14  11  12 o 8.5059  1.1739 0.7933  0.1889  0.7646  0.3095  0.8104  0.2386  8.2171  1.9164 8.7946  1.3564 -0.5774508     2.347816  
1 1 1 14  11  13 o 13.049  1.3227 1.7829  0.3452  1.7829  0.3452  ?       ?       13.049  1.3227 ?       ?      ?              ?         
1 1 1 14  11  14 o 5.3122  1.7835 0.0000  0.0000  ?       ?       0.3050  0.2238  ?       ?      5.3122  1.7835 ?              ?         
1 1 1 14  11  15 o 3.0780  1.4448 0.0000  0.0000  ?       ?       -0.1996 0.2276  ?       ?      3.0780  1.4448 ?              ?         
1 1 1 14  11  16 o 4.1474  1.1991 0.0406  0.1818  -0.3373 0.3028  0.2536  0.2274  3.3381  1.5986 4.9567  1.7877 -1.618554      2.398200  
1 1 1 14  11  17 o 5.9344  2.1434 0.3997  0.3270  0.3997  0.3270  ?       ?       5.9344  2.1434 ?       ?      ?              ?         
1 1 1 14  11  18 o 4.6682  1.9844 0.1337  0.3240  0.1337  0.3240  ?       ?       4.6682  1.9844 ?       ?      ?              ?         
1 1 1 14  12  0  o 25.941  0.8326 6.7550  0.4311  7.1579  0.6349  6.4105  0.5872  26.654  1.1910 25.229  1.1637 1.425608       1.665176  
1 1 1 14  12  1  o 9.7330  1.0762 0.9542  0.2095  0.9542  0.2095  ?       ?       9.7330  1.0762 ?       ?      ?              ?         
1 1 1 14  12  2  o 15.264  0.6417 2.3254  0.1950  2.5196  0.2936  2.1722  0.2608  15.828  0.9275 14.700  0.8870 1.128036       1.283334  
1 1 1 14  12  3  o 26.448  0.8442 7.0375  0.4454  6.6838  0.6044  7.4581  0.6590  25.727  1.1745 27.168  1.2128 -1.440622      1.688306  
1 1 1 14  12  4  o 12.065  0.8421 0.0000  0.0000  ?       ?       1.4638  0.2032  ?       ?      12.065  0.8421 ?              ?         
1 1 1 14  12  5  o 23.733  1.1047 0.0000  0.0000  ?       ?       5.6927  0.5244  ?       ?      23.733  1.1047 ?              ?         
1 1 1 14  12  6  o 22.683  0.7798 5.0992  0.3500  4.4539  0.4565  6.0188  0.5450  20.982  1.0879 24.383  1.1175 -3.401276      1.559625  
1 1 1 14  12  7  o 9.1680  1.0831 0.0000  0.0000  ?       ?       0.8525  0.1986  ?       ?      9.1680  1.0831 ?              ?         
1 1 1 14  12  8  o 16.727  1.1009 2.8489  0.3683  2.8489  0.3683  ?       ?       16.727  1.1009 ?       ?      ?              ?         
1 1 1 14  12  9  o 9.8685  0.9201 0.9633  0.1782  1.2325  0.2861  0.7928  0.2277  10.952  1.3063 8.7852  1.2961 2.166509       1.840153  
1 1 1 14  12  10 o 5.3866  1.8155 0.0000  0.0000  ?       ?       0.2971  0.2319  ?       ?      5.3866  1.8155 ?              ?         
1 1 1 14  12  11 f 8.2435  1.5738 0.0000  0.0000  ?       ?       0.7443  0.2502  ?       ?      8.2435  1.5738 ?              ?         
1 1 1 14  12  12 o 12.905  1.0475 1.6912  0.2618  1.4931  0.3249  2.0581  0.4420  11.927  1.3619 13.884  1.5919 -1.956654      2.094993  
1 1 1 14  12  13 o 4.0758  1.2966 -0.2812 0.2466  -0.7368 0.3496  0.1704  0.3480  3.0507  1.5135 5.1009  2.1057 -2.050158      2.593248  
1 1 1 14  12  14 o 7.4601  1.5858 0.6689  0.2757  0.9802  0.3894  0.3556  0.3906  8.9935  2.1835 5.9267  2.3002 3.066839       3.171529  
1 1 1 14  12  15 o 5.8210  1.4504 0.1525  0.2703  0.8108  0.3935  -0.4357 0.3720  8.0274  2.3204 3.6146  1.7408 4.412729       2.900807  
1 1 1 14  12  16 o 3.4318  1.1503 -0.2223 0.1948  -0.3262 0.3550  -0.1775 0.2330  3.6984  1.7602 3.1652  1.4814 0.5331893      2.300633  
1 1 1 14  13  0  o 20.743  0.8678 4.3459  0.3436  4.3453  0.5797  4.3463  0.4265  20.711  1.3994 20.775  1.0266 -0.6382370E-01 1.735561  
1 1 1 14  13  1  o 9.0168  1.7075 0.8560  0.2967  0.8560  0.2967  ?       ?       9.0168  1.7075 ?       ?      ?              ?         
1 1 1 14  13  2  o 29.611  1.3045 8.9988  0.7713  9.1489  1.1271  8.8666  1.0577  29.824  1.8896 29.398  1.7989 0.4255447      2.608938  
1 1 1 14  13  3  o 3.2859  1.0860 -0.1858 0.1551  -0.2062 0.3009  -0.1785 0.1810  3.7946  1.7393 2.7772  1.3008 1.017423       2.171942  
1 1 1 14  13  4  o 7.2280  1.2576 0.3873  0.1678  1.0053  0.3565  0.2115  0.1902  9.7040  1.9049 4.7520  1.6425 4.951979       2.515220  
1 1 1 14  13  5  o 10.181  1.1622 0.0000  0.0000  ?       ?       1.0520  0.2366  ?       ?      10.181  1.1622 ?              ?         
1 1 1 14  13  6  o 9.2367  1.2818 0.0000  0.0000  ?       ?       0.8721  0.2368  ?       ?      9.2367  1.2818 ?              ?         
1 1 1 14  13  7  o 14.651  1.2197 0.0000  0.0000  ?       ?       2.1977  0.3574  ?       ?      14.651  1.2197 ?              ?         
1 1 1 14  13  9  o 4.1652  1.2336 0.0605  0.1722  0.0228  0.2649  0.0881  0.2266  4.1566  1.7814 4.1737  1.7070 -0.1708364E-01 2.467199  
1 1 1 14  13  10 o 7.6052  1.6352 0.0000  0.0000  ?       ?       0.6434  0.2416  ?       ?      7.6052  1.6352 ?              ?         
1 1 1 14  13  12 o 6.3703  1.2132 0.3164  0.1901  0.9326  0.3141  -0.0401 0.2389  9.0613  1.7969 3.6793  1.6306 5.382070       2.426404  
1 1 1 14  13  13 o 10.716  1.0106 1.1923  0.2127  1.4965  0.3417  0.9999  0.2718  11.782  1.4500 9.6508  1.4080 2.131275       2.021128  
1 1 1 14  13  14 o 6.5432  2.1609 0.5155  0.3285  0.5155  0.3285  ?       ?       6.5432  2.1609 ?       ?      ?              ?         
1 1 1 14  13  16 o 7.0901  1.1600 0.3509  0.2094  1.3287  0.3644  -0.1311 0.2559  10.752  1.6947 3.4282  1.5843 7.323771       2.319948  
1 1 1 14  14  0  o 23.941  0.7852 5.7330  0.3731  6.2183  0.5715  5.3726  0.4926  24.806  1.1520 23.075  1.0674 1.731476       1.570435  
1 1 1 14  14  1  f 21.862  0.7458 4.7613  0.3237  4.3056  0.4272  5.3758  0.4960  20.654  1.0341 23.070  1.0749 -2.415947      1.491592  
1 1 1 14  14  3  o 10.407  0.9194 0.0000  0.0000  ?       ?       1.0929  0.1914  ?       ?      10.407  0.9194 ?              ?         
1 1 1 14  14  4  o 11.666  0.7762 1.3781  0.1776  1.4022  0.2811  1.3621  0.2290  11.733  1.1979 11.598  0.9874 0.1353130      1.552365  
1 1 1 14  14  5  o 2.1236  1.0685 0.0000  0.0000  ?       ?       -0.5910 0.2009  ?       ?      2.1236  1.0685 ?              ?         
1 1 1 14  14  7  o 7.5664  1.8505 0.6326  0.2781  0.6326  0.2781  ?       ?       7.5664  1.8505 ?       ?      ?              ?         
1 1 1 14  14  8  o 5.2971  1.3035 0.2861  0.1682  0.2684  0.2626  0.2985  0.2190  5.2734  1.9195 5.3207  1.7642 -0.4729319E-01 2.607067  
1 1 1 14  14  9  o 12.416  1.0046 1.6406  0.2451  1.6899  0.3219  1.5724  0.3782  12.710  1.2662 12.122  1.5600 0.5873814      2.009206  
1 1 1 14  14  10 o 9.0867  1.4064 0.0000  0.0000  ?       ?       0.8754  0.2556  ?       ?      9.0867  1.4064 ?              ?         
1 1 1 14  14  12 o 6.5880  2.8874 0.3116  0.7264  0.3116  0.7264  ?       ?       6.5880  2.8874 ?       ?      ?              ?         
1 1 1 14  14  13 o 15.666  2.3363 3.0279  0.7320  3.0279  0.7320  ?       ?       15.666  2.3363 ?       ?      ?              ?         
1 1 1 14  14  14 o 3.4962  1.2831 -0.7806 0.2441  -0.8931 0.7185  -0.7659 0.2596  4.6380  2.2750 2.3544  1.1874 2.283622       2.566231  
1 1 1 14  14  15 o 5.6434  1.5623 0.3699  0.2536  -0.5629 0.7760  0.4814  0.2683  5.0412  2.4468 6.2456  1.9433 -1.204460      3.124600  
1 1 1 14  15  1  o 10.582  1.1181 1.1356  0.2366  1.1356  0.2366  ?       ?       10.582  1.1181 ?       ?      ?              ?         
1 1 1 14  15  3  o 7.6767  1.2275 0.0000  0.0000  ?       ?       0.6028  0.1885  ?       ?      7.6767  1.2275 ?              ?         
1 1 1 14  15  4  o 3.3122  1.5231 -0.1606 0.2328  -0.1606 0.2328  ?       ?       3.3122  1.5231 ?       ?      ?              ?         
1 1 1 14  15  5  o 12.146  1.2009 1.5124  0.2917  1.5124  0.2917  ?       ?       12.146  1.2009 ?       ?      ?              ?         
1 1 1 14  15  6  o 8.5430  1.0049 0.7607  0.1668  0.8872  0.2586  0.6705  0.2182  9.2007  1.4051 7.8853  1.4369 1.315376       2.009713  
1 1 1 14  15  7  o 4.9318  1.2285 0.2195  0.1531  0.3606  0.2369  0.1182  0.2007  5.7323  1.8322 4.1312  1.6370 1.601085       2.456992  
1 1 1 14  15  8  o 17.419  1.1710 3.1456  0.4080  3.1456  0.4080  ?       ?       17.419  1.1710 ?       ?      ?              ?         
1 1 1 14  15  9  o 18.845  0.7956 3.6611  0.2954  3.9257  0.4652  3.4823  0.3824  19.356  1.2018 18.334  1.0430 1.022141       1.591282  
1 1 1 14  15  12 o 15.475  1.2578 2.5743  0.3893  2.5743  0.3893  ?       ?       15.475  1.2578 ?       ?      ?              ?         
1 1 1 14  15  14 o 6.1121  1.4183 0.4577  0.1981  0.5123  0.3068  0.4188  0.2593  6.3619  2.0883 5.8624  1.9198 0.4994769      2.836622  
1 1 1 14  16  0  o 11.441  1.3235 1.4594  0.2811  1.7822  0.3751  1.0456  0.4247  13.164  1.4246 9.7179  2.2310 3.445943       2.647064  
1 1 1 14  16  1  o 9.5077  1.3724 1.0805  0.2669  1.6684  0.3593  0.3564  0.3987  12.719  1.4123 6.2960  2.3537 6.423292       2.744869  
1 1 1 14  16  2  o 17.919  1.0536 3.0429  0.3565  2.5220  0.4267  4.2469  0.6487  15.647  1.3635 20.191  1.6065 -4.543524      2.107161  
1 1 1 14  16  3  o 4.7714  1.0599 0.0821  0.1657  -0.4812 0.2541  0.4987  0.2185  2.7656  1.3554 6.7772  1.6298 -4.011634      2.119757  
1 1 1 14  16  5  o 6.1976  1.6768 0.0000  0.0000  ?       ?       0.4273  0.2129  ?       ?      6.1976  1.6768 ?              ?         
1 1 1 14  16  7  o 17.406  1.0456 0.0000  0.0000  ?       ?       3.1308  0.3640  ?       ?      17.406  1.0456 ?              ?         
1 1 1 14  16  8  o 21.671  1.6563 0.0000  0.0000  ?       ?       5.1279  0.7179  ?       ?      21.671  1.6563 ?              ?         
1 1 1 14  17  0  o 10.807  0.9995 0.0000  0.0000  ?       ?       1.1871  0.2160  ?       ?      10.807  0.9995 ?              ?         
1 1 1 14  17  1  o 9.3068  0.9084 0.8655  0.1665  1.0811  0.2638  0.7228  0.2146  10.240  1.2881 8.3741  1.2813 1.865462       1.816856  
1 1 1 14  17  2  o 12.309  1.0413 0.0000  0.0000  ?       ?       1.5552  0.2563  ?       ?      12.309  1.0413 ?              ?         
1 1 1 14  17  3  o 10.329  1.1129 0.0000  0.0000  ?       ?       1.1025  0.2299  ?       ?      10.329  1.1129 ?              ?         
1 1 1 14  17  4  o 7.0864  1.9060 0.5731  0.2761  0.5731  0.2761  ?       ?       7.0864  1.9060 ?       ?      ?              ?         
1 1 1 14  17  5  f 2.2843  1.1421 0.0000  0.0000  ?       ?       -0.6028 0.2228  ?       ?      2.2843  1.1421 ?              ?         
1 1 1 14  17  6  o 12.437  0.8613 1.6048  0.2098  1.7172  0.3366  1.5335  0.2683  12.737  1.3214 12.137  1.1051 0.5994043      1.722583  
1 1 1 14  17  9  o 6.1015  1.0474 0.2653  0.2044  -0.5353 0.3023  0.9396  0.2774  2.9650  1.4605 9.2380  1.5017 -6.272978      2.094783  
1 1 1 14  17  10 o 2.9161  1.4230 0.0000  0.0000  ?       ?       -0.4325 0.2720  ?       ?      2.9161  1.4230 ?              ?         
1 1 1 14  17  11 o 8.5280  1.6996 0.0000  0.0000  ?       ?       0.8544  0.2796  ?       ?      8.5280  1.6996 ?              ?         
1 1 1 14  18  0  o 5.7373  1.3686 -0.0147 0.2092  0.8560  0.4106  -0.3199 0.2431  8.5160  2.3397 2.9586  1.4205 5.557343       2.737186  
1 1 1 14  18  1  o 9.3364  1.3931 1.1925  0.2584  0.4035  0.4503  1.5797  0.3155  6.3934  2.4724 12.279  1.2845 -5.886056      2.786118  
1 1 1 14  18  2  o 9.7154  1.4727 0.0000  0.0000  ?       ?       0.9996  0.2862  ?       ?      9.7154  1.4727 ?              ?         
1 1 1 14  18  3  o 9.3760  1.2137 0.9608  0.2223  1.0825  0.3296  0.8592  0.3011  10.011  1.6460 8.7409  1.7841 1.270275       2.427394  
1 1 1 14  18  4  o 3.1848  1.0814 -0.4239 0.2071  -0.7005 0.3021  -0.1785 0.2846  2.7702  1.3788 3.5995  1.6663 -0.8293197     2.162772  
1 1 1 14  18  5  o 3.5398  1.2526 -0.6358 0.2638  -1.0222 0.6160  -0.5490 0.2919  4.1775  2.0573 2.9021  1.4295 1.275311       2.505196  
1 1 1 14  18  6  o 3.5214  1.6865 0.0000  0.0000  ?       ?       -0.3693 0.3372  ?       ?      3.5214  1.6865 ?              ?         
1 1 1 14  18  7  o 7.9450  2.3979 0.0000  0.0000  ?       ?       0.8068  0.4128  ?       ?      7.9450  2.3979 ?              ?         
1 1 1 14  18  8  o 3.7495  1.8068 0.0000  0.0000  ?       ?       -0.4451 0.4021  ?       ?      3.7495  1.8068 ?              ?         
1 1 1 14  18  9  o 4.8162  1.5064 -0.0328 0.3304  -1.5402 0.7415  0.3406  0.3691  4.0549  2.0404 5.5774  2.2168 -1.522555      3.012851  
1 1 1 14  18  10 o 8.8873  1.8938 1.1998  0.3522  1.0488  0.7869  1.2376  0.3939  7.8161  3.1864 9.9585  2.0478 -2.142366      3.787683  
1 1 1 14  19  0  o 11.672  0.8323 1.3670  0.1905  1.6623  0.3091  1.1864  0.2418  12.637  1.2232 10.707  1.1291 1.929824       1.664633  
1 1 1 14  19  1  o 2.8848  1.3702 0.0000  0.0000  ?       ?       -0.2340 0.2141  ?       ?      2.8848  1.3702 ?              ?         
1 1 1 14  19  2  o 11.794  0.8826 1.4788  0.2045  1.3624  0.3117  1.5668  0.2710  11.318  1.3770 12.269  1.1044 -0.9506235     1.765158  
1 1 1 14  19  3  o 13.745  0.8220 1.9923  0.2225  1.8952  0.3405  2.0647  0.2939  13.389  1.2716 14.101  1.0421 -0.7118368     1.644043  
1 1 1 14  19  4  f 3.2637  1.5043 0.0000  0.0000  ?       ?       -0.1361 0.2287  ?       ?      3.2637  1.5043 ?              ?         
1 1 1 14  19  5  o 4.9878  1.3680 0.1773  0.1945  0.4007  0.3226  0.0498  0.2437  5.9540  2.1312 4.0216  1.7157 1.932387       2.735965  
1 1 1 14  19  7  o 7.9553  1.7945 0.0000  0.0000  ?       ?       0.7523  0.2787  ?       ?      7.9553  1.7945 ?              ?         
1 1 1 14  20  0  o 2.4548  1.2189 0.0000  0.0000  ?       ?       -0.5155 0.2291  ?       ?      2.4548  1.2189 ?              ?         
1 1 1 14  20  2  o 15.718  1.2235 2.6116  0.3846  2.6116  0.3846  ?       ?       15.718  1.2235 ?       ?      ?              ?         
1 1 1 14  20  3  o 7.3053  2.0478 0.6467  0.3111  0.6467  0.3111  ?       ?       7.3053  2.0478 ?       ?      ?              ?         
1 1 1 14  20  4  o 2.8400  1.3870 0.0000  0.0000  ?       ?       -0.4150 0.2601  ?       ?      2.8400  1.3870 ?              ?         
1 1 1 14  20  5  o 6.2548  1.1488 0.2028  0.2082  1.0634  0.3278  -0.3786 0.2695  9.5289  1.7863 2.9807  1.4452 6.548207       2.297662  
1 1 1 14  20  6  o 3.1272  1.0902 -0.5976 0.2432  -0.4726 0.3145  -0.7835 0.3836  3.1191  1.5237 3.1352  1.5596 -0.1605892E-01 2.180349  
1 1 1 14  21  0  o 3.7290  1.1704 -0.1024 0.1906  -0.4394 0.3062  0.1110  0.2436  3.1700  1.5381 4.2881  1.7645 -1.118079      2.340740  
1 1 1 14  21  1  o 3.4788  1.1477 -0.2667 0.1929  0.0262  0.3085  -0.4548 0.2472  4.2814  1.8790 2.6763  1.3183 1.605127       2.295332  
1 1 1 14  21  2  o 9.6038  1.2404 1.0847  0.2264  0.8808  0.3444  1.2398  0.3004  8.5139  2.0449 10.694  1.4046 -2.179784      2.480832  
1 1 1 14  21  3  o 7.7230  1.2085 0.7465  0.2114  0.1968  0.3096  1.2261  0.2892  4.8643  1.9935 10.582  1.3666 -5.717380      2.416949  
1 1 1 14  22  1  o 9.9998  1.6091 1.1378  0.3218  1.1378  0.3218  ?       ?       9.9998  1.6091 ?       ?      ?              ?         
1 1 1 14  22  2  o 4.6655  2.0112 0.0000  0.0000  ?       ?       0.1139  0.3412  ?       ?      4.6655  2.0112 ?              ?         
1 1 1 15  -32 0  o 7.0054  1.1120 0.5771  0.2703  -1.4385 0.5334  1.2739  0.3136  3.3099  1.6730 10.701  1.4653 -7.390929      2.224001  
1 1 1 15  -32 1  o 16.063  1.2262 0.0000  0.0000  ?       ?       2.7874  0.3939  ?       ?      16.063  1.2262 ?              ?         
1 1 1 15  -32 2  o 13.639  0.8875 1.8586  0.2323  2.7731  0.3964  1.3803  0.2867  16.007  1.2381 11.270  1.2719 4.737664       1.775033  
1 1 1 15  -32 3  o 9.5416  1.1632 1.1142  0.2045  0.6698  0.3013  1.4937  0.2784  7.2932  2.0046 11.790  1.1808 -4.496921      2.326496  
1 1 1 15  -32 5  o 9.5405  1.7311 1.0747  0.3182  1.0747  0.3182  ?       ?       9.5405  1.7311 ?       ?      ?              ?         
1 1 1 15  -32 6  o 6.3452  1.3900 0.4945  0.1927  0.5605  0.2966  0.4463  0.2535  6.6539  2.0378 6.0366  1.8909 0.6173844      2.779944  
1 1 1 15  -32 8  o 8.7865  2.2893 1.0149  0.4063  1.0149  0.4063  ?       ?       8.7865  2.2893 ?       ?      ?              ?         
1 1 1 15  -32 9  o 4.9666  1.7292 -0.3328 0.3550  -0.3908 0.3794  0.0766  1.0077  3.6575  1.7606 6.2757  2.9768 -2.618212      3.458452  
1 1 1 15  -32 10 o 5.1035  2.5445 0.0000  0.0000  ?       ?       -1.2949 1.0504  ?       ?      5.1035  2.5445 ?              ?         
1 1 1 15  -31 0  o 4.3944  1.8988 0.0700  0.3055  0.0700  0.3055  ?       ?       4.3944  1.8988 ?       ?      ?              ?         
1 1 1 15  -31 2  o 11.697  1.4753 1.5002  0.3452  1.5002  0.3452  ?       ?       11.697  1.4753 ?       ?      ?              ?         
1 1 1 15  -31 3  o 11.230  1.1164 1.2945  0.2320  1.6910  0.4365  1.1383  0.2739  12.181  1.7917 10.279  1.3325 1.901315       2.232848  
1 1 1 15  -31 4  o 13.293  1.7914 2.9917  0.5304  4.2534  0.6527  0.5389  0.9101  19.463  1.6768 7.1225  3.1663 12.34005       3.582898  
1 1 1 15  -31 5  o 7.2548  1.3676 0.7965  0.3005  1.1282  0.3167  -2.2001 0.9520  10.079  1.5713 4.4310  2.2388 5.647587       2.735195  
1 1 1 15  -31 6  o 11.606  1.3740 1.4658  0.3189  1.4658  0.3189  ?       ?       11.606  1.3740 ?       ?      ?              ?         
1 1 1 15  -31 7  o 2.9998  1.0008 -0.3125 0.1742  -0.7892 0.2863  -0.0322 0.2195  2.5090  1.2625 3.4907  1.5533 -0.9817042     2.001667  
1 1 1 15  -31 8  o 2.9251  1.4240 -0.3998 0.2665  -0.3998 0.2665  ?       ?       2.9251  1.4240 ?       ?      ?              ?         
1 1 1 15  -31 9  o 6.1216  1.9973 0.4416  0.2807  0.4416  0.2807  ?       ?       6.1216  1.9973 ?       ?      ?              ?         
1 1 1 15  -31 10 o 6.2996  1.9993 0.4787  0.2824  0.4787  0.2824  ?       ?       6.2996  1.9993 ?       ?      ?              ?         
1 1 1 15  -31 11 o 12.416  1.1950 0.0000  0.0000  ?       ?       1.6588  0.2967  ?       ?      12.416  1.1950 ?              ?         
1 1 1 15  -31 12 o 10.711  1.2682 1.4764  0.2424  0.8020  0.3696  1.9855  0.3211  7.8149  2.2453 13.606  1.1800 -5.791323      2.536473  
1 1 1 15  -31 13 o 7.9544  1.5096 0.0000  0.0000  ?       ?       0.7251  0.2315  ?       ?      7.9544  1.5096 ?              ?         
1 1 1 15  -30 0  o 11.908  1.7966 2.5073  0.4699  3.0771  0.5245  0.1902  1.0577  16.793  1.5616 7.0224  3.2361 9.770583       3.593211  
1 1 1 15  -30 1  o 9.2798  1.7275 1.3084  0.3044  1.4262  0.3221  0.3243  0.9310  11.534  1.3962 7.0255  3.1603 4.508719       3.454971  
1 1 1 15  -30 2  o 12.755  0.9110 1.7228  0.2320  1.6002  0.3216  1.8559  0.3351  12.270  1.3106 13.240  1.2656 -0.9701347     1.821917  
1 1 1 15  -30 3  o 16.763  1.2647 0.0000  0.0000  ?       ?       2.9743  0.4240  ?       ?      16.763  1.2647 ?              ?         
1 1 1 15  -30 4  o 11.684  0.9561 1.4725  0.2200  1.2198  0.3158  1.7107  0.3066  10.623  1.4865 12.746  1.2029 -2.123123      1.912233  
1 1 1 15  -30 6  o 3.7615  1.2170 -0.1443 0.2105  -0.6407 0.4091  0.0344  0.2455  3.5382  1.7306 3.9847  1.7116 -0.4464581     2.434041  
1 1 1 15  -30 7  o 3.0415  1.0619 -0.5022 0.2097  -0.8850 0.4151  -0.3710 0.2430  3.2686  1.6254 2.8145  1.3670 0.4541030      2.123832  
1 1 1 15  -30 9  o 3.1417  1.4978 -0.2741 0.2585  -0.2741 0.2585  ?       ?       3.1417  1.4978 ?       ?      ?              ?         
1 1 1 15  -30 11 o 9.7679  1.1998 0.0000  0.0000  ?       ?       1.0173  0.2344  ?       ?      9.7679  1.1998 ?              ?         
1 1 1 15  -30 12 o 2.6115  0.9091 -0.4167 0.1582  -0.3248 0.2513  -0.4771 0.2035  2.9503  1.4233 2.2727  1.1313 0.6775353      1.818132  
1 1 1 15  -30 14 o 2.5183  1.2403 -0.4125 0.2214  -0.4125 0.2214  ?       ?       2.5183  1.2403 ?       ?      ?              ?         
1 1 1 15  -30 15 o 8.6432  1.4283 0.8265  0.2469  0.8265  0.2469  ?       ?       8.6432  1.4283 ?       ?      ?              ?         
1 1 1 15  -29 0  o 8.0972  1.1048 0.6290  0.2239  -0.1436 0.2978  1.6340  0.3396  3.7908  1.7345 12.404  1.3690 -8.612761      2.209669  
1 1 1 15  -29 1  o 7.2078  1.0967 0.5194  0.2128  -0.2158 0.3032  1.2327  0.2986  3.6444  1.6997 10.771  1.3863 -7.126802      2.193336  
1 1 1 15  -29 2  o 16.570  1.2126 3.1090  0.3836  2.3243  0.5739  3.7427  0.5158  14.353  1.9993 18.787  1.3727 -4.433200      2.425237  
1 1 1 15  -29 3  o 18.603  1.2202 3.6255  0.4540  3.6255  0.4540  ?       ?       18.603  1.2202 ?       ?      ?              ?         
1 1 1 15  -29 4  o 14.954  1.2021 0.0000  0.0000  ?       ?       2.3403  0.3595  ?       ?      14.954  1.2021 ?              ?         
1 1 1 15  -29 5  o 9.0970  1.6829 0.9255  0.2947  0.9255  0.2947  ?       ?       9.0970  1.6829 ?       ?      ?              ?         
1 1 1 15  -29 6  o 8.9914  1.1382 0.9470  0.2015  0.2685  0.2786  1.6910  0.2917  5.2547  1.9669 12.728  1.1460 -7.473532      2.276389  
1 1 1 15  -29 7  o 6.9976  1.0774 0.5495  0.1883  -0.0554 0.2760  1.0755  0.2574  3.8959  1.7375 10.099  1.2743 -6.203269      2.154747  
1 1 1 15  -29 8  o 6.8106  1.3196 0.5170  0.1825  0.6499  0.2917  0.4314  0.2340  7.4669  1.9369 6.1542  1.7925 1.312748       2.639109  
1 1 1 15  -29 9  o 14.224  0.8444 2.0543  0.2342  1.5140  0.3051  2.8282  0.3652  11.975  1.2741 16.473  1.1085 -4.498369      1.688817  
1 1 1 15  -29 10 o 7.2808  1.1591 0.6058  0.1701  0.4288  0.2472  0.7650  0.2344  6.1038  1.8586 8.4578  1.3856 -2.354061      2.318237  
1 1 1 15  -29 11 o 10.849  1.2391 1.2449  0.2689  1.2449  0.2689  ?       ?       10.849  1.2391 ?       ?      ?              ?         
1 1 1 15  -29 12 o 8.4269  1.6095 0.7993  0.2615  0.7993  0.2615  ?       ?       8.4269  1.6095 ?       ?      ?              ?         
1 1 1 15  -29 13 o 7.1937  1.2830 0.3063  0.1709  1.3151  0.4124  0.0971  0.1878  10.515  2.0337 3.8723  1.5648 6.642817       2.566070  
1 1 1 15  -29 14 o 4.6889  1.3020 -0.1732 0.1857  0.6248  0.3757  -0.4310 0.2136  6.9471  2.3109 2.4308  1.2004 4.516243       2.604034  
1 1 1 15  -29 15 o 5.3506  1.6873 0.0742  0.3582  0.3209  0.3789  -1.9976 1.0980  5.6898  2.2510 5.0113  2.5141 0.6785202      3.374553  
1 1 1 15  -29 16 o 5.8233  1.3965 0.4681  0.2168  0.5925  0.2222  -2.0049 0.9907  7.1132  1.6004 4.5333  2.2891 2.579860       2.793069  
1 1 1 15  -29 17 o 6.3927  1.5488 0.0000  0.0000  ?       ?       0.4758  0.1962  ?       ?      6.3927  1.5488 ?              ?         
1 1 1 15  -28 0  o 14.290  1.2541 2.1366  0.3584  2.1366  0.3584  ?       ?       14.290  1.2541 ?       ?      ?              ?         
1 1 1 15  -28 1  o 13.659  1.2678 1.9541  0.3463  1.9541  0.3463  ?       ?       13.659  1.2678 ?       ?      ?              ?         
1 1 1 15  -28 2  o 17.107  0.8724 2.7286  0.2820  2.0088  0.3396  4.3259  0.5059  13.871  1.2241 20.342  1.2434 -6.470897      1.744852  
1 1 1 15  -28 3  o 11.470  0.9560 1.3972  0.2135  1.0290  0.2970  1.7903  0.3070  9.8197  1.5125 13.119  1.1699 -3.299643      1.912100  
1 1 1 15  -28 4  o 15.325  1.1416 0.0000  0.0000  ?       ?       2.4388  0.3499  ?       ?      15.325  1.1416 ?              ?         
1 1 1 15  -28 5  f 11.419  1.1841 0.0000  0.0000  ?       ?       1.3577  0.2704  ?       ?      11.419  1.1841 ?              ?         
1 1 1 15  -28 6  o 11.861  1.1869 0.0000  0.0000  ?       ?       1.4632  0.2816  ?       ?      11.861  1.1869 ?              ?         
1 1 1 15  -28 7  o 10.463  1.2074 0.0000  0.0000  ?       ?       1.1379  0.2527  ?       ?      10.463  1.2074 ?              ?         
1 1 1 15  -28 8  o 9.5496  1.9808 1.0367  0.3656  1.0367  0.3656  ?       ?       9.5496  1.9808 ?       ?      ?              ?         
1 1 1 15  -28 9  o 6.3357  1.7249 0.3955  0.3377  0.6337  0.3618  -1.2182 0.9415  7.3341  2.2512 5.3373  2.6140 1.996852       3.449769  
1 1 1 15  -28 10 o 7.7573  1.4520 0.9314  0.2840  1.1578  0.2953  -1.8500 1.0351  10.426  1.4161 5.0884  2.5354 5.337799       2.904020  
1 1 1 15  -28 11 o 8.2487  1.9188 0.0898  0.2496  -0.0981 0.2596  2.4042  0.9109  3.6412  1.6516 12.856  3.4641 -9.215033      3.837654  
1 1 1 15  -28 12 o 6.3538  1.5878 0.0000  0.0000  ?       ?       0.4544  0.2014  ?       ?      6.3538  1.5878 ?              ?         
1 1 1 15  -28 13 o 2.3629  1.1583 0.0000  0.0000  ?       ?       -0.3414 0.1858  ?       ?      2.3629  1.1583 ?              ?         
1 1 1 15  -28 14 o 7.4874  1.4949 0.8355  0.2472  0.9622  0.2565  -0.8108 0.9246  9.4850  1.3523 5.4899  2.6665 3.995156       2.989794  
1 1 1 15  -28 15 o 8.5333  1.3464 0.7810  0.2298  0.7810  0.2298  ?       ?       8.5333  1.3464 ?       ?      ?              ?         
1 1 1 15  -28 17 o 4.4677  1.8014 0.1523  0.2481  0.1523  0.2481  ?       ?       4.4677  1.8014 ?       ?      ?              ?         
1 1 1 15  -28 18 o 7.5579  1.0214 0.5470  0.1444  1.0391  0.2633  0.3351  0.1727  9.7390  1.3515 5.3768  1.5318 4.362213       2.042838  
1 1 1 15  -27 0  o 9.8457  1.2025 1.0486  0.2283  0.3093  0.3022  2.0315  0.3484  5.6685  2.0593 14.023  1.2424 -8.354244      2.405029  
1 1 1 15  -27 1  o 13.409  1.2876 0.0000  0.0000  ?       ?       1.8590  0.3453  ?       ?      13.409  1.2876 ?              ?         
1 1 1 15  -27 2  f 19.983  0.8847 4.1148  0.3528  4.0670  0.4818  4.1700  0.5179  19.877  1.2121 20.089  1.2890 -0.2123222     1.769393  
1 1 1 15  -27 3  o 9.0347  1.8449 0.8986  0.3218  0.8986  0.3218  ?       ?       9.0347  1.8449 ?       ?      ?              ?         
1 1 1 15  -27 4  o 18.163  0.9952 3.4659  0.3578  3.0214  0.5177  3.8722  0.4950  16.975  1.5249 19.350  1.2791 -2.375160      1.990318  
1 1 1 15  -27 5  o 5.7755  1.7563 0.1637  0.3239  0.3213  0.3451  -1.0036 0.9391  5.8611  2.1899 5.6898  2.7465 0.1712337      3.512679  
1 1 1 15  -27 6  o 10.441  1.6633 1.7995  0.3210  2.0539  0.3418  -0.1084 0.9359  14.085  1.2133 6.7963  3.0974 7.289055       3.326538  
1 1 1 15  -27 7  o 13.174  0.8326 1.8024  0.2183  1.6226  0.3107  1.9779  0.3069  12.496  1.2432 13.851  1.1079 -1.354256      1.665191  
1 1 1 15  -27 9  o 6.0918  1.9412 0.4132  0.2660  0.4132  0.2660  ?       ?       6.0918  1.9412 ?       ?      ?              ?         
1 1 1 15  -27 10 f 13.906  0.8282 2.0069  0.2297  1.8175  0.3181  2.2135  0.3321  13.206  1.2044 14.606  1.1370 -1.399945      1.656307  
1 1 1 15  -27 11 f 10.039  1.3367 1.0558  0.2684  1.0558  0.2684  ?       ?       10.039  1.3367 ?       ?      ?              ?         
1 1 1 15  -27 12 o 9.2125  1.2745 1.1880  0.2206  0.3640  0.3876  1.5829  0.2683  6.0595  2.3065 12.366  1.0850 -6.306011      2.548923  
1 1 1 15  -27 13 f 10.579  1.1370 1.3366  0.2118  0.7134  0.3144  1.8540  0.2865  7.7953  2.0055 13.362  1.0720 -5.566916      2.274007  
1 1 1 15  -27 15 o 2.2860  1.1405 -0.5312 0.2128  -0.5312 0.2128  ?       ?       2.2860  1.1405 ?       ?      ?              ?         
1 1 1 15  -27 16 o 6.1032  1.6709 0.4264  0.2098  0.4264  0.2098  ?       ?       6.1032  1.6709 ?       ?      ?              ?         
1 1 1 15  -27 17 o 7.2099  0.9951 0.5773  0.1381  0.6211  0.2024  0.5393  0.1889  7.4706  1.4064 6.9492  1.4081 0.5213833      1.990135  
1 1 1 15  -27 19 o 13.425  0.9830 1.8958  0.2639  1.8958  0.2639  ?       ?       13.425  0.9830 ?       ?      ?              ?         
1 1 1 15  -27 20 o 3.8020  0.8520 0.0331  0.1147  -0.4683 0.1857  0.3425  0.1459  2.1113  1.0550 5.4927  1.3382 -3.381476      1.704086  
1 1 1 15  -26 0  o 16.288  1.2833 0.0000  0.0000  ?       ?       2.7236  0.4180  ?       ?      16.288  1.2833 ?              ?         
1 1 1 15  -26 1  o 25.878  1.7474 7.0255  0.9044  7.0255  0.9044  ?       ?       25.878  1.7474 ?       ?      ?              ?         
1 1 1 15  -26 2  o 14.300  2.0154 2.2738  0.3939  2.2477  0.4236  2.4405  1.0706  14.750  1.4361 13.850  3.7663 0.9005976      4.030780  
1 1 1 15  -26 3  o 18.297  1.1898 0.0000  0.0000  ?       ?       3.4241  0.4354  ?       ?      18.297  1.1898 ?              ?         
1 1 1 15  -26 4  o 16.774  1.1353 0.0000  0.0000  ?       ?       2.8723  0.3809  ?       ?      16.774  1.1353 ?              ?         
1 1 1 15  -26 8  o 10.282  1.3532 1.2244  0.2253  0.9899  0.4627  1.2973  0.2580  9.3016  2.4521 11.262  1.1455 -1.960238      2.706487  
1 1 1 15  -26 9  o 4.7371  1.3667 -0.2714 0.1830  0.5472  0.4322  -0.4501 0.2019  7.1304  2.4751 2.3438  1.1598 4.786652       2.733342  
1 1 1 15  -26 10 o 16.837  0.8349 2.5544  0.2624  1.8365  0.3123  4.2804  0.4842  13.332  1.1712 20.343  1.1901 -7.010759      1.669734  
1 1 1 15  -26 11 o 9.1702  0.9419 0.9095  0.1625  0.7959  0.2545  0.9876  0.2111  8.5490  1.5450 9.7914  1.0780 -1.242367      1.883879  
1 1 1 15  -26 12 o 5.9181  1.6083 0.0000  0.0000  ?       ?       0.3897  0.1953  ?       ?      5.9181  1.6083 ?              ?         
1 1 1 15  -26 14 o 12.095  1.0479 0.0000  0.0000  ?       ?       1.5111  0.2535  ?       ?      12.095  1.0479 ?              ?         
1 1 1 15  -26 15 o 4.5546  1.5728 0.0000  0.0000  ?       ?       0.2119  0.1743  ?       ?      4.5546  1.5728 ?              ?         
1 1 1 15  -26 17 o 7.3754  1.1757 0.0000  0.0000  ?       ?       0.5724  0.1734  ?       ?      7.3754  1.1757 ?              ?         
1 1 1 15  -26 18 o 9.1778  1.1088 0.8839  0.2035  0.8839  0.2035  ?       ?       9.1778  1.1088 ?       ?      ?              ?         
1 1 1 15  -26 19 o 4.9012  1.4843 0.0000  0.0000  ?       ?       0.2694  0.1580  ?       ?      4.9012  1.4843 ?              ?         
1 1 1 15  -26 20 o 6.1275  1.3383 0.3625  0.1307  0.6282  0.3848  0.3278  0.1390  6.8656  2.3387 5.3894  1.3019 1.476177       2.676682  
1 1 1 15  -26 21 o 4.6595  2.3139 0.0000  0.0000  ?       ?       -1.1142 0.8270  ?       ?      4.6595  2.3139 ?              ?         
1 1 1 15  -25 0  o 27.361  0.9804 7.5685  0.5315  6.9976  0.6966  8.3641  0.8223  26.166  1.3311 28.555  1.4398 -2.388716      1.960864  
1 1 1 15  -25 4  o 5.0174  1.8830 0.0000  0.0000  ?       ?       0.2046  0.2557  ?       ?      5.0174  1.8830 ?              ?         
1 1 1 15  -25 5  o 15.667  1.5312 2.9202  0.4100  1.4522  0.6125  4.1114  0.5518  11.304  2.7351 20.030  1.3774 -8.725993      3.062304  
1 1 1 15  -25 8  o 17.524  1.1155 3.1311  0.3910  3.1311  0.3910  ?       ?       17.524  1.1155 ?       ?      ?              ?         
1 1 1 15  -25 9  o 11.384  1.1021 0.0000  0.0000  ?       ?       1.3213  0.2509  ?       ?      11.384  1.1021 ?              ?         
1 1 1 15  -25 10 o 10.946  1.2496 1.2286  0.2736  1.2286  0.2736  ?       ?       10.946  1.2496 ?       ?      ?              ?         
1 1 1 15  -25 12 o 8.1876  1.2186 0.9442  0.1978  0.1787  0.3741  1.2410  0.2330  5.3755  2.1951 11.000  1.0589 -5.624015      2.437206  
1 1 1 15  -25 13 o 9.2494  0.8511 0.8710  0.1558  1.0117  0.2424  0.7718  0.2035  9.8674  1.2283 8.6313  1.1786 1.236058       1.702289  
1 1 1 15  -25 15 o 9.0956  0.9763 0.8512  0.1588  0.3880  0.2048  1.5491  0.2514  5.9174  1.6625 12.274  1.0243 -6.356334      1.952684  
1 1 1 15  -25 16 o 6.0590  0.9924 0.5082  0.1610  -0.4185 0.3426  0.7710  0.1824  3.4934  1.6795 8.6246  1.0577 -5.131244      1.984784  
1 1 1 15  -25 17 o 5.1665  1.5979 0.0064  0.3373  0.3141  0.3712  -1.4498 0.8076  5.7454  2.2399 4.5877  2.2794 1.157706       3.195745  
1 1 1 15  -25 18 o 8.5423  3.2446 0.0000  0.0000  ?       ?       1.0537  0.7656  ?       ?      8.5423  3.2446 ?              ?         
1 1 1 15  -25 19 o 6.0791  0.9425 0.3640  0.1142  0.6260  0.1902  0.2163  0.1428  7.6837  1.2378 4.4745  1.4217 3.209192       1.885047  
1 1 1 15  -25 20 o 3.9620  1.4100 0.0000  0.0000  ?       ?       0.1564  0.1410  ?       ?      3.9620  1.4100 ?              ?         
1 1 1 15  -25 21 o 4.3836  1.0349 0.1859  0.1165  0.0511  0.1604  0.3361  0.1693  3.3812  1.4148 5.3859  1.5109 -2.004716      2.069872  
1 1 1 15  -25 22 o 4.8560  1.0854 0.2689  0.1173  0.2665  0.1804  0.2706  0.1543  4.8446  1.6012 4.8675  1.4657 -0.2291536E-01 2.170789  
1 1 1 15  -24 0  o 30.217  1.0439 9.3249  0.6306  9.6440  0.8913  9.0051  0.8922  30.746  1.4494 29.688  1.5027 1.057831       2.087752  
1 1 1 15  -24 1  f 8.6422  1.4671 1.0599  0.2828  -0.4017 0.6783  1.3675  0.3112  5.6897  2.6093 11.595  1.3419 -5.904979      2.934139  
1 1 1 15  -24 2  o 24.022  1.2943 6.0265  0.6119  5.4531  0.9230  6.4761  0.8173  22.912  2.0142 25.133  1.6259 -2.220743      2.588522  
1 1 1 15  -24 3  o 20.395  0.8686 4.2148  0.3530  4.1592  0.4778  4.2815  0.5238  20.259  1.1793 20.532  1.2756 -0.2726593     1.737176  
1 1 1 15  -24 4  o 11.636  0.9430 1.2233  0.1968  2.2599  0.3466  0.7303  0.2390  14.936  1.1602 8.3368  1.4870 6.598947       1.886058  
1 1 1 15  -24 5  o 34.556  1.5578 12.225  1.0766  12.225  1.0766  ?       ?       34.556  1.5578 ?       ?      ?              ?         
1 1 1 15  -24 6  o 14.074  0.8014 1.9919  0.2247  2.1995  0.3351  1.8221  0.3030  14.735  1.1369 13.412  1.1297 1.322803       1.602759  
1 1 1 15  -24 7  o 19.195  1.2123 0.0000  0.0000  ?       ?       3.7437  0.4654  ?       ?      19.195  1.2123 ?              ?         
1 1 1 15  -24 8  o 5.0709  1.7469 0.0000  0.0000  ?       ?       0.2459  0.2149  ?       ?      5.0709  1.7469 ?              ?         
1 1 1 15  -24 9  o 25.510  1.2214 6.6362  0.6232  6.6362  0.6232  ?       ?       25.510  1.2214 ?       ?      ?              ?         
1 1 1 15  -24 10 o 13.295  0.8035 1.8140  0.2109  1.4766  0.2969  2.1571  0.2995  12.016  1.2356 14.573  1.0274 -2.557146      1.606969  
1 1 1 15  -24 11 f 6.7803  0.9200 0.5350  0.1647  -0.2758 0.2590  1.0854  0.2134  3.2301  1.5228 10.330  1.0328 -7.100324      1.840002  
1 1 1 15  -24 12 o 2.4965  0.8921 -0.5995 0.1666  -1.0771 0.3615  -0.4706 0.1878  2.8122  1.4159 2.1808  1.0857 0.6313386      1.784209  
1 1 1 15  -24 13 o 10.641  1.9309 1.2054  0.3212  1.1650  0.3463  1.4538  0.8592  10.534  1.6436 10.748  3.4946 -0.2144051     3.861805  
1 1 1 15  -24 14 o 7.4473  1.3960 0.8279  0.2102  0.9515  0.2178  -0.8625 0.8053  9.6036  1.1338 5.2910  2.5513 4.312644       2.791935  
1 1 1 15  -24 15 o 14.159  0.7017 1.9971  0.1952  1.7340  0.2493  2.4142  0.3139  13.002  0.9587 15.315  1.0248 -2.312616      1.403362  
1 1 1 15  -24 16 o 11.045  0.7061 1.2448  0.1551  1.0712  0.2111  1.4482  0.2285  10.204  1.0346 11.887  0.9613 -1.683234      1.412209  
1 1 1 15  -24 17 o 8.6133  1.1967 0.7753  0.2061  0.7753  0.2061  ?       ?       8.6133  1.1967 ?       ?      ?              ?         
1 1 1 15  -24 19 o 4.3638  0.9751 0.1776  0.1214  -0.1301 0.1988  0.3603  0.1532  3.0248  1.3973 5.7028  1.3604 -2.678029      1.950181  
1 1 1 15  -24 20 o 5.4882  0.9443 0.3030  0.1064  0.5306  0.1721  0.1620  0.1354  6.9697  1.2828 4.0068  1.3860 2.962841       1.888553  
1 1 1 15  -24 21 o 2.7034  0.8499 -0.0995 0.1028  -0.2811 0.1510  0.0574  0.1403  2.1227  1.0417 3.2840  1.3431 -1.161299      1.699758  
1 1 1 15  -24 22 o 7.4476  1.1122 0.5914  0.1657  0.5914  0.1657  ?       ?       7.4476  1.1122 ?       ?      ?              ?         
1 1 1 15  -23 0  o 21.949  0.8804 4.8672  0.3859  4.6985  0.5286  5.0596  0.5647  21.547  1.2267 22.351  1.2632 -0.8045177     1.760850  
1 1 1 15  -23 1  f 29.760  1.0427 8.9341  0.6163  8.4039  0.8160  9.6382  0.9403  28.759  1.4187 30.760  1.5285 -2.000460      2.085439  
1 1 1 15  -23 3  o 40.357  1.2998 16.731  1.0490  16.981  1.4791  16.478  1.4878  40.672  1.8184 40.042  1.8578 0.6293640      2.599597  
1 1 1 15  -23 4  f 19.822  1.1677 3.9721  0.4629  3.9721  0.4629  ?       ?       19.822  1.1677 ?       ?      ?              ?         
1 1 1 15  -23 5  o 22.096  1.2349 0.0000  0.0000  ?       ?       4.9415  0.5458  ?       ?      22.096  1.2349 ?              ?         
1 1 1 15  -23 6  f 7.2502  1.6619 0.0000  0.0000  ?       ?       0.5581  0.2359  ?       ?      7.2502  1.6619 ?              ?         
1 1 1 15  -23 7  o 20.786  0.8412 4.2671  0.3436  3.8329  0.4389  4.9542  0.5521  19.467  1.1273 22.104  1.2488 -2.636662      1.682359  
1 1 1 15  -23 8  o 24.636  1.6333 6.2260  0.8048  6.2260  0.8048  ?       ?       24.636  1.6333 ?       ?      ?              ?         
1 1 1 15  -23 9  f 19.193  1.9659 4.6475  0.6222  6.1114  0.7918  2.2840  1.0061  24.402  1.6223 13.984  3.5814 10.41813       3.931752  
1 1 1 15  -23 10 o 19.774  2.5949 0.0000  0.0000  ?       ?       4.2098  1.0262  ?       ?      19.774  2.5949 ?              ?         
1 1 1 15  -23 11 o 13.135  1.0514 0.0000  0.0000  ?       ?       1.7500  0.2762  ?       ?      13.135  1.0514 ?              ?         
1 1 1 15  -23 12 o 7.0255  1.7840 0.5365  0.2512  0.5365  0.2512  ?       ?       7.0255  1.7840 ?       ?      ?              ?         
1 1 1 15  -23 13 o 2.9309  1.3200 0.0000  0.0000  ?       ?       -0.0746 0.1629  ?       ?      2.9309  1.3200 ?              ?         
1 1 1 15  -23 14 o 15.101  0.9818 2.3174  0.2965  2.3174  0.2965  ?       ?       15.101  0.9818 ?       ?      ?              ?         
1 1 1 15  -23 15 o 8.6157  0.8833 0.8096  0.1411  0.5702  0.2074  1.0157  0.1924  7.2569  1.4801 9.9746  0.9645 -2.717653      1.766689  
1 1 1 15  -23 16 o 5.7899  1.0466 0.2892  0.1208  0.6278  0.2245  0.1513  0.1433  7.5715  1.5362 4.0083  1.4218 3.563200       2.093201  
1 1 1 15  -23 18 o 2.8550  1.3082 -0.1041 0.1701  -0.1041 0.1701  ?       ?       2.8550  1.3082 ?       ?      ?              ?         
1 1 1 15  -23 21 o 5.7893  1.2222 0.0000  0.0000  ?       ?       0.3673  0.1371  ?       ?      5.7893  1.2222 ?              ?         
1 1 1 15  -23 22 o 6.6499  1.2831 0.4852  0.1646  0.4852  0.1646  ?       ?       6.6499  1.2831 ?       ?      ?              ?         
1 1 1 15  -23 23 o 3.2157  1.0826 -0.3518 0.1713  0.0234  0.3064  -0.5222 0.2065  4.2126  1.8593 2.2188  1.1093 1.993801       2.165101  
1 1 1 15  -22 0  o 17.381  0.8525 2.9213  0.2898  3.7436  0.4731  2.4274  0.3666  19.253  1.2287 15.509  1.1820 3.744255       1.704950  
1 1 1 15  -22 1  o 34.289  1.1398 11.955  0.7807  11.898  1.0767  12.018  1.1336  34.217  1.5733 34.361  1.6495 -0.1445465     2.279549  
1 1 1 15  -22 2  o 17.674  0.8287 3.1479  0.2927  2.9714  0.4067  3.3375  0.4215  17.159  1.1850 18.189  1.1588 -1.029902      1.657403  
1 1 1 15  -22 3  o 17.495  0.8332 3.0537  0.2898  2.6553  0.3881  3.5553  0.4355  16.219  1.1966 18.772  1.1599 -2.553658      1.666480  
1 1 1 15  -22 4  o 6.8489  1.9320 0.4941  0.2761  0.4941  0.2761  ?       ?       6.8489  1.9320 ?       ?      ?              ?         
1 1 1 15  -22 5  o 19.168  1.4650 3.7273  0.5616  3.7273  0.5616  ?       ?       19.168  1.4650 ?       ?      ?              ?         
1 1 1 15  -22 6  o 19.732  1.3928 2.8699  0.4006  2.4510  0.4269  5.9597  1.1594  15.551  1.3725 23.913  2.4241 -8.362195      2.785676  
1 1 1 15  -22 7  o 27.688  1.4090 8.4525  0.6993  9.3983  0.8535  6.5204  1.2199  30.422  1.4027 24.955  2.4441 5.466835       2.818037  
1 1 1 15  -22 8  o 28.357  0.9689 8.0583  0.5437  7.4973  0.7098  8.8546  0.8457  27.197  1.3049 29.517  1.4326 -2.319141      1.937834  
1 1 1 15  -22 10 o 9.2700  0.9600 0.9011  0.1703  0.7684  0.2528  1.0114  0.2305  8.5465  1.5350 9.9936  1.1533 -1.447148      1.920018  
1 1 1 15  -22 11 o 13.747  0.7588 1.9023  0.2064  1.5438  0.2816  2.3181  0.3033  12.345  1.1407 15.149  1.0011 -2.804495      1.517686  
1 1 1 15  -22 12 o 19.361  0.8384 3.7654  0.3163  3.6164  0.4008  4.0113  0.5151  18.891  1.0609 19.831  1.2986 -0.9399090     1.676861  
1 1 1 15  -22 13 o 21.744  1.0300 4.8610  0.4472  4.4970  0.6217  5.2514  0.6438  20.888  1.4882 22.600  1.4244 -1.712305      2.060023  
1 1 1 15  -22 14 o 14.089  0.9612 2.0144  0.2708  2.0144  0.2708  ?       ?       14.089  0.9612 ?       ?      ?              ?         
1 1 1 15  -22 18 o 14.750  0.9519 0.0000  0.0000  ?       ?       2.2293  0.2808  ?       ?      14.750  0.9519 ?              ?         
1 1 1 15  -22 19 o 9.1052  0.6551 0.8594  0.1181  0.7525  0.1711  0.9568  0.1633  8.5387  1.0019 9.6718  0.8444 -1.133123      1.310298  
1 1 1 15  -22 20 o 7.3622  0.8004 0.6023  0.1082  0.3872  0.1580  0.7922  0.1485  5.9304  1.3603 8.7941  0.8441 -2.863643      1.600893  
1 1 1 15  -22 21 o 3.9812  1.7640 -0.0280 0.2794  -0.0280 0.2794  ?       ?       3.9812  1.7640 ?       ?      ?              ?         
1 1 1 15  -22 22 o 7.3610  1.6264 -0.1940 0.1461  -0.2877 0.1488  2.3461  0.7747  2.0822  1.0256 12.640  3.0868 -10.55778      3.252747  
1 1 1 15  -22 23 o 4.7252  1.2447 0.2268  0.1592  0.1376  0.2618  0.2791  0.2005  4.4475  1.8296 5.0029  1.6880 -0.5554452     2.489306  
1 1 1 15  -21 1  o 11.549  1.4066 1.3471  0.3249  1.3471  0.3249  ?       ?       11.549  1.4066 ?       ?      ?              ?         
1 1 1 15  -21 2  o 51.520  1.6053 27.119  1.6491  28.709  2.4503  25.802  2.2297  52.867  2.3174 50.174  2.2220 2.693855       3.210517  
1 1 1 15  -21 3  o 14.786  1.9257 3.3301  0.5275  4.4769  0.6182  0.2592  1.0117  21.040  1.4692 8.5317  3.5601 12.50827       3.851393  
1 1 1 15  -21 4  o 20.329  1.4557 4.0670  0.4388  3.9888  0.4784  4.4817  1.1013  19.892  1.2024 20.766  2.6516 -0.8742294     2.911480  
1 1 1 15  -21 5  o 32.084  1.4676 10.428  0.9417  10.428  0.9417  ?       ?       32.084  1.4676 ?       ?      ?              ?         
1 1 1 15  -21 6  o 19.862  0.8197 3.9797  0.3256  4.0588  0.4605  3.9006  0.4604  20.061  1.1478 19.663  1.1706 0.3983154      1.639426  
1 1 1 15  -21 7  o 17.536  0.8279 2.8602  0.2785  2.2388  0.3408  4.1077  0.4829  14.899  1.1439 20.173  1.1970 -5.273870      1.655705  
1 1 1 15  -21 8  o 38.036  1.6735 14.741  1.2731  14.741  1.2731  ?       ?       38.036  1.6735 ?       ?      ?              ?         
1 1 1 15  -21 9  o 15.689  1.2163 2.7142  0.3514  1.7604  0.5439  3.3974  0.4604  13.055  2.0832 18.323  1.2562 -5.267653      2.432689  
1 1 1 15  -21 10 o 15.998  1.0311 2.6310  0.3088  2.5196  0.5352  2.6866  0.3781  15.692  1.7054 16.304  1.1594 -0.6113224     2.062155  
1 1 1 15  -21 11 o 16.457  0.7918 2.5269  0.2503  1.8851  0.3092  3.7477  0.4265  13.655  1.1322 19.258  1.1072 -5.603039      1.583610  
1 1 1 15  -21 12 o 19.855  0.7973 3.7191  0.2998  3.2098  0.3606  4.8590  0.5395  17.827  1.0114 21.882  1.2327 -4.054472      1.594522  
1 1 1 15  -21 13 o 31.588  1.0331 10.038  0.6409  9.3421  0.8204  11.127  1.0265  30.258  1.3556 32.917  1.5593 -2.658480      2.066148  
1 1 1 15  -21 14 o 16.823  0.7070 2.8450  0.2366  2.6597  0.3152  3.0840  0.3580  16.207  0.9726 17.439  1.0264 -1.232746      1.413982  
1 1 1 15  -21 15 o 15.612  0.6830 2.4416  0.2110  2.2693  0.2755  2.6864  0.3282  14.964  0.9204 16.260  1.0093 -1.295516      1.365947  
1 1 1 15  -21 18 o 14.935  0.6472 2.1887  0.1876  1.9221  0.2336  2.6730  0.3149  13.729  0.8508 16.141  0.9755 -2.412077      1.294417  
1 1 1 15  -21 19 o 9.7818  1.7581 0.4896  0.2562  0.2592  0.2700  2.5664  0.8108  5.2407  1.9414 14.323  2.9316 -9.082155      3.516156  
1 1 1 15  -21 20 o 6.6682  0.6857 0.4520  0.0897  0.4921  0.1436  0.4264  0.1149  6.8914  1.0420 6.4450  0.8915 0.4463401      1.371358  
1 1 1 15  -21 21 o 7.0871  1.0045 0.0000  0.0000  ?       ?       0.5204  0.1424  ?       ?      7.0871  1.0045 ?              ?         
1 1 1 15  -21 22 o 4.5477  1.0909 0.2005  0.1246  0.0910  0.1717  0.3223  0.1810  3.7393  1.5023 5.3561  1.5821 -1.616759      2.181757  
1 1 1 15  -21 23 o 8.3802  1.6665 0.8100  0.2694  0.8100  0.2694  ?       ?       8.3802  1.6665 ?       ?      ?              ?         
1 1 1 15  -20 0  o 16.358  1.6247 1.9723  0.3541  1.7628  0.3725  3.9395  1.1416  13.221  1.4087 19.494  2.9281 -6.272779      3.249336  
1 1 1 15  -20 1  o 45.173  2.0791 19.819  1.8057  26.366  3.1279  16.547  2.2114  50.316  3.1082 40.029  2.7623 10.28740       4.158274  
1 1 1 15  -20 2  o 44.533  1.9810 0.0000  0.0000  ?       ?       20.172  1.7644  ?       ?      44.533  1.9810 ?              ?         
1 1 1 15  -20 3  o 13.110  1.2617 1.7310  0.3308  1.7310  0.3308  ?       ?       13.110  1.2617 ?       ?      ?              ?         
1 1 1 15  -20 4  o 35.422  1.5991 12.698  1.1328  12.698  1.1328  ?       ?       35.422  1.5991 ?       ?      ?              ?         
1 1 1 15  -20 5  o 17.412  1.1569 0.0000  0.0000  ?       ?       3.0512  0.4029  ?       ?      17.412  1.1569 ?              ?         
1 1 1 15  -20 7  o 28.550  1.3916 8.0384  0.7809  6.5503  1.0053  10.303  1.2400  25.326  1.9846 31.773  1.9514 -6.447208      2.783268  
1 1 1 15  -20 8  f 47.279  2.0545 22.942  1.9427  22.942  1.9427  ?       ?       47.279  2.0545 ?       ?      ?              ?         
1 1 1 15  -20 9  o 8.7304  1.6014 0.7986  0.2692  0.7986  0.2692  ?       ?       8.7304  1.6014 ?       ?      ?              ?         
1 1 1 15  -20 10 o 35.398  1.1259 12.749  0.7964  12.794  1.1048  12.701  1.1490  35.476  1.5572 35.320  1.6265 0.1553116      2.251715  
1 1 1 15  -20 11 o 17.326  0.7433 3.0193  0.2571  3.2865  0.3743  2.7806  0.3538  18.052  1.0367 16.600  1.0656 1.451149       1.486660  
1 1 1 15  -20 12 o 27.458  0.9139 7.5354  0.4954  7.0305  0.6422  8.2770  0.7783  26.358  1.2182 28.557  1.3628 -2.198977      1.827897  
1 1 1 15  -20 13 o 18.639  0.7794 3.2747  0.2754  2.8193  0.3315  4.2888  0.4946  16.711  0.9918 20.567  1.2025 -3.855028      1.558725  
1 1 1 15  -20 14 o 15.392  0.6744 2.3388  0.2051  2.0421  0.2664  2.7708  0.3215  14.223  0.9366 16.562  0.9707 -2.338554      1.348843  
1 1 1 15  -20 15 o 12.216  0.6512 1.4865  0.1578  1.3230  0.2082  1.7074  0.2421  11.439  0.9101 12.992  0.9316 -1.552531      1.302331  
1 1 1 15  -20 16 o 6.5443  1.9483 0.4627  0.2737  0.4627  0.2737  ?       ?       6.5443  1.9483 ?       ?      ?              ?         
1 1 1 15  -20 17 o 7.9430  3.1852 0.0000  0.0000  ?       ?       0.5367  0.7697  ?       ?      7.9430  3.1852 ?              ?         
1 1 1 15  -20 18 f 15.708  0.6334 2.4053  0.1917  2.1365  0.2360  2.9258  0.3284  14.501  0.8138 16.914  0.9708 -2.412663      1.266818  
1 1 1 15  -20 20 o 6.8251  0.8641 0.5166  0.1111  0.3030  0.1589  0.7208  0.1553  5.2620  1.4594 8.3883  0.9257 -3.126301      1.728248  
1 1 1 15  -20 21 o 8.4767  0.6155 0.7359  0.1027  0.9172  0.1499  0.5754  0.1410  9.4785  0.7910 7.4749  0.9433 2.003543       1.231069  
1 1 1 15  -20 22 o 3.0254  1.3483 0.0000  0.0000  ?       ?       -0.0448 0.1660  ?       ?      3.0254  1.3483 ?              ?         
1 1 1 15  -20 23 o 6.2773  1.7573 0.3964  0.2201  0.2479  0.8980  0.4059  0.2270  6.6504  3.0317 5.9042  1.7777 0.7462449      3.514504  
1 1 1 15  -19 0  o 9.0939  1.7002 0.8614  0.2978  0.8614  0.2978  ?       ?       9.0939  1.7002 ?       ?      ?              ?         
1 1 1 15  -19 1  o 38.693  1.7714 0.0000  0.0000  ?       ?       15.128  1.3708  ?       ?      38.693  1.7714 ?              ?         
1 1 1 15  -19 2  o 18.356  1.1741 0.0000  0.0000  ?       ?       3.3852  0.4310  ?       ?      18.356  1.1741 ?              ?         
1 1 1 15  -19 3  o 34.409  1.1289 11.942  0.7767  12.186  1.1129  11.709  1.0845  34.752  1.6012 34.066  1.5918 0.6855850      2.257785  
1 1 1 15  -19 4  o 30.143  1.4502 8.8022  0.8224  10.488  1.4829  8.0533  0.9883  32.069  2.3120 28.218  1.7512 3.850506       2.900382  
1 1 1 15  -19 5  o 22.610  1.2888 5.2954  0.5607  4.7060  0.8971  5.6733  0.7184  21.509  2.0855 23.711  1.5148 -2.202225      2.577569  
1 1 1 15  -19 7  o 39.123  1.2320 15.484  0.9626  16.317  1.4090  14.754  1.3181  40.104  1.7566 38.143  1.7279 1.960526       2.463994  
1 1 1 15  -19 8  o 5.5880  1.7486 0.0000  0.0000  ?       ?       0.3147  0.2169  ?       ?      5.5880  1.7486 ?              ?         
1 1 1 15  -19 9  o 28.421  1.3096 8.1537  0.7444  8.1537  0.7444  ?       ?       28.421  1.3096 ?       ?      ?              ?         
1 1 1 15  -19 10 o 27.411  1.2707 7.5919  0.6966  7.5919  0.6966  ?       ?       27.411  1.2707 ?       ?      ?              ?         
1 1 1 15  -19 11 f 19.908  0.7638 3.9552  0.3009  3.7442  0.3935  4.2523  0.4669  19.283  1.0202 20.533  1.1370 -1.249731      1.527636  
1 1 1 15  -19 12 o 14.594  0.6836 2.1441  0.1995  2.2009  0.2857  2.0901  0.2786  14.782  0.9663 14.405  0.9671 0.3770885      1.367171  
1 1 1 15  -19 13 o 37.433  1.1811 14.303  0.8819  14.047  1.1996  14.602  1.3007  37.096  1.6170 37.770  1.7219 -0.6741333     2.362125  
1 1 1 15  -19 14 o 10.447  1.7867 0.8561  0.2581  0.7453  0.2732  1.7782  0.7881  8.3780  1.6896 12.515  3.1487 -4.137332      3.573403  
1 1 1 15  -19 15 o 9.0921  3.4339 0.0000  0.0000  ?       ?       0.7901  0.8536  ?       ?      9.0921  3.4339 ?              ?         
1 1 1 15  -19 16 o 18.631  0.6907 3.2385  0.2403  2.7998  0.2849  4.3183  0.4471  16.649  0.8558 20.614  1.0844 -3.965137      1.381409  
1 1 1 15  -19 17 o 10.055  0.8373 1.0225  0.1684  1.0225  0.1684  ?       ?       10.055  0.8373 ?       ?      ?              ?         
1 1 1 15  -19 18 o 4.9338  0.9580 0.2599  0.0936  0.2452  0.1651  0.2669  0.1137  4.8577  1.5272 5.0099  1.1570 -0.1521912     1.915953  
1 1 1 15  -19 19 f 6.4366  0.7054 0.4341  0.0872  0.3469  0.1227  0.5230  0.1239  5.7097  1.1146 7.1634  0.8648 -1.453719      1.410722  
1 1 1 15  -19 23 o 9.3225  3.1951 1.2868  0.7183  1.2868  0.7183  ?       ?       9.3225  3.1951 ?       ?      ?              ?         
1 1 1 15  -18 0  o 25.736  1.3832 0.0000  0.0000  ?       ?       6.6579  0.7119  ?       ?      25.736  1.3832 ?              ?         
1 1 1 15  -18 1  o 28.729  1.0114 8.1339  0.5748  9.4842  0.8972  7.1940  0.7485  30.707  1.4609 26.750  1.3991 3.956745       2.022773  
1 1 1 15  -18 2  o 60.912  2.6632 38.460  3.2349  39.928  4.7939  37.233  4.3833  61.910  3.8717 59.913  3.6580 1.996685       5.326423  
1 1 1 15  -18 3  o 18.238  1.1919 3.3399  0.4348  3.3399  0.4348  ?       ?       18.238  1.1919 ?       ?      ?              ?         
1 1 1 15  -18 4  f 33.572  1.0877 11.315  0.7284  10.891  0.9879  11.819  1.0783  32.892  1.5017 34.252  1.5740 -1.360527      2.175431  
1 1 1 15  -18 5  o 36.116  1.1633 13.057  0.8366  14.215  1.2575  12.138  1.1205  37.536  1.6751 34.697  1.6147 2.839428       2.326666  
1 1 1 15  -18 6  o 71.816  2.1978 53.162  3.1497  55.546  4.6448  51.132  4.2856  73.256  3.1703 70.377  3.0447 2.878548       4.395588  
1 1 1 15  -18 7  o 8.9300  1.3016 0.0000  0.0000  ?       ?       0.8026  0.2325  ?       ?      8.9300  1.3016 ?              ?         
1 1 1 15  -18 8  o 9.5595  1.3750 0.9213  0.2629  0.9213  0.2629  ?       ?       9.5595  1.3750 ?       ?      ?              ?         
1 1 1 15  -18 9  o 34.060  1.0931 11.735  0.7445  11.944  1.0512  11.525  1.0546  34.369  1.5293 33.752  1.5623 0.6171379      2.186216  
1 1 1 15  -18 10 f 13.707  0.7495 1.8641  0.2040  2.1197  0.3117  1.6727  0.2698  14.517  1.0737 12.897  1.0459 1.619372       1.498913  
1 1 1 15  -18 11 o 31.101  1.1911 9.9598  0.7312  8.8988  1.0867  10.837  0.9884  29.517  1.8409 32.685  1.5120 -3.168314      2.382245  
1 1 1 15  -18 12 o 13.941  1.6896 2.0894  0.3338  2.1081  0.3648  1.9928  0.8278  14.443  1.2630 13.439  3.1342 1.003936       3.379148  
1 1 1 15  -18 13 o 15.386  0.6959 2.2256  0.2066  1.7786  0.2549  3.0806  0.3526  13.289  0.9591 17.483  1.0084 -4.193498      1.391720  
1 1 1 15  -18 14 o 17.713  0.6933 2.9526  0.2334  2.5415  0.2818  3.8505  0.4165  15.892  0.8866 19.533  1.0661 -3.641480      1.386550  
1 1 1 15  -18 15 o 20.414  1.2565 4.7283  0.4045  5.0741  0.4608  3.5660  0.8447  22.411  1.0280 18.418  2.2932 3.992956       2.513067  
1 1 1 15  -18 16 o 10.078  0.6637 1.0007  0.1295  1.1263  0.2168  0.9310  0.1614  10.547  1.0277 9.6089  0.8400 0.9379158      1.327355  
1 1 1 15  -18 17 o 2.2940  0.7582 -0.1172 0.0831  -0.0754 0.1339  -0.1435 0.1060  2.6054  1.1831 1.9826  0.9486 0.6227849      1.516436  
1 1 1 15  -18 18 o 2.7153  1.2337 -0.0822 0.1460  -0.0822 0.1460  ?       ?       2.7153  1.2337 ?       ?      ?              ?         
1 1 1 15  -18 19 o 12.299  0.6112 1.4984  0.1484  1.2355  0.1936  1.8722  0.2309  11.023  0.8783 13.576  0.8503 -2.553081      1.222420  
1 1 1 15  -18 20 o 7.0139  0.8931 0.0000  0.0000  ?       ?       0.5031  0.1253  ?       ?      7.0139  0.8931 ?              ?         
1 1 1 15  -18 21 o 4.0316  1.4464 -0.1766 0.1418  -0.3480 0.7518  -0.1702 0.1444  5.7016  2.6658 2.3616  1.1234 3.340073       2.892860  
1 1 1 15  -18 22 o 4.8624  1.1200 0.2207  0.1384  0.4122  0.2010  0.0484  0.1907  6.0488  1.6263 3.6759  1.5405 2.372908       2.240087  
1 1 1 15  -17 0  f 6.3941  1.5745 0.4023  0.2620  -2.1025 0.9681  0.6002  0.2721  5.2176  2.5715 7.5707  1.8175 -2.353100      3.149008  
1 1 1 15  -17 1  o 97.890  2.9984 97.888  5.7973  109.272 9.1019  90.117  7.5199  102.429 4.4430 93.351  4.0277 9.078178       5.996899  
1 1 1 15  -17 2  o 42.399  1.8679 18.114  1.5839  18.114  1.5839  ?       ?       42.399  1.8679 ?       ?      ?              ?         
1 1 1 15  -17 3  o 11.521  1.1537 1.3451  0.2302  0.5272  0.2988  2.5393  0.3610  7.1310  2.0092 15.911  1.1345 -8.780326      2.307400  
1 1 1 15  -17 4  o 14.276  0.8546 2.0418  0.2430  1.7991  0.3361  2.3076  0.3518  13.386  1.2554 15.165  1.1599 -1.778924      1.709203  
1 1 1 15  -17 5  o 31.393  1.0375 9.8724  0.6498  10.483  0.9611  9.3581  0.8819  32.281  1.4886 30.505  1.4456 1.776247       2.075008  
1 1 1 15  -17 6  o 37.483  1.1847 14.143  0.8874  14.701  1.2872  13.636  1.2250  38.185  1.6855 36.780  1.6653 1.405430       2.369403  
1 1 1 15  -17 7  o 23.518  0.8590 5.4670  0.4004  6.2536  0.6192  4.9016  0.5249  24.946  1.2410 22.090  1.1881 2.856104       1.718050  
1 1 1 15  -17 8  o 30.170  1.0074 9.1575  0.6072  8.9413  0.8358  9.3993  0.8837  29.797  1.4024 30.543  1.4466 -0.7467327     2.014804  
1 1 1 15  -17 9  o 19.017  0.8799 3.5713  0.3253  3.9234  0.5364  3.3665  0.4091  19.733  1.3592 18.301  1.1177 1.431870       1.759737  
1 1 1 15  -17 10 o 26.499  1.2574 7.1166  0.5765  7.1061  0.6657  7.1481  1.1529  26.559  1.2534 26.440  2.1802 0.1186638      2.514797  
1 1 1 15  -17 12 o 16.833  1.0519 0.0000  0.0000  ?       ?       2.8534  0.3541  ?       ?      16.833  1.0519 ?              ?         
1 1 1 15  -17 13 o 4.0115  1.4116 0.0000  0.0000  ?       ?       0.1435  0.1410  ?       ?      4.0115  1.4116 ?              ?         
1 1 1 15  -17 14 o 26.027  1.1515 6.9184  0.5993  6.7568  0.8471  7.0803  0.8479  25.716  1.6470 26.337  1.6097 -0.6209831     2.303050  
1 1 1 15  -17 15 o 12.266  1.7013 1.9603  0.3007  2.1428  0.3305  1.0811  0.7252  14.557  1.1350 9.9749  3.2077 4.582267       3.402598  
1 1 1 15  -17 16 o 7.2670  0.7240 0.5152  0.1003  0.5943  0.1750  0.4765  0.1224  7.6586  1.1422 6.8754  0.8898 0.7831860      1.447940  
1 1 1 15  -17 17 o 9.9045  0.9344 0.9921  0.1851  0.9921  0.1851  ?       ?       9.9045  0.9344 ?       ?      ?              ?         
1 1 1 15  -17 18 o 5.3902  0.7807 0.3647  0.0846  0.0885  0.1395  0.5251  0.1063  3.5656  1.3766 7.2149  0.7367 -3.649359      1.561304  
1 1 1 15  -17 19 o 17.048  0.9746 2.9546  0.3323  2.9546  0.3323  ?       ?       17.048  0.9746 ?       ?      ?              ?         
1 1 1 15  -17 20 o 10.664  1.3580 1.4496  0.2043  1.5528  0.2256  0.9786  0.4820  12.330  0.9149 8.9988  2.5572 3.330920       2.715948  
1 1 1 15  -17 21 o 11.881  0.9836 0.0000  0.0000  ?       ?       1.4490  0.2337  ?       ?      11.881  0.9836 ?              ?         
1 1 1 15  -16 0  o 50.044  1.5410 24.941  1.5291  27.526  2.3575  23.063  2.0091  52.241  2.2563 47.846  2.0995 4.395344       3.082036  
1 1 1 15  -16 1  o 78.283  2.3693 61.470  3.6638  68.734  5.7506  56.506  4.7534  82.044  3.5046 74.522  3.1893 7.522354       4.738503  
1 1 1 15  -16 2  o 10.046  1.0298 0.9580  0.1903  1.5897  0.3129  0.5875  0.2396  12.591  1.2426 7.4999  1.6426 5.091373       2.059689  
1 1 1 15  -16 3  o 42.575  1.3211 18.233  1.1245  18.556  1.6181  17.931  1.5638  42.937  1.8842 42.212  1.8523 0.7244339      2.642202  
1 1 1 15  -16 4  o 28.248  0.9796 7.6522  0.5378  9.5710  0.9004  6.5880  0.6705  30.873  1.4582 25.624  1.3084 5.248566       1.959138  
1 1 1 15  -16 5  f 56.245  2.4283 32.041  2.7316  32.041  2.7316  ?       ?       56.245  2.4283 ?       ?      ?              ?         
1 1 1 15  -16 6  o 12.757  1.1317 0.0000  0.0000  ?       ?       1.6326  0.2887  ?       ?      12.757  1.1317 ?              ?         
1 1 1 15  -16 7  o 45.215  1.9954 20.864  1.8031  22.001  2.6027  19.815  2.5002  46.404  2.8044 44.026  2.8395 2.377846       3.990873  
1 1 1 15  -16 8  o 45.493  2.9111 0.0000  0.0000  ?       ?       21.227  2.6487  ?       ?      45.493  2.9111 ?              ?         
1 1 1 15  -16 9  o 20.389  1.0987 4.1745  0.4480  4.1745  0.4480  ?       ?       20.389  1.0987 ?       ?      ?              ?         
1 1 1 15  -16 10 o 11.609  0.7555 1.3500  0.1750  1.2247  0.2411  1.4894  0.2544  11.040  1.0920 12.177  1.0444 -1.136923      1.511019  
1 1 1 15  -16 11 o 19.201  1.0007 3.7043  0.3843  3.7043  0.3843  ?       ?       19.201  1.0007 ?       ?      ?              ?         
1 1 1 15  -16 12 o 11.247  1.2247 1.4667  0.2188  1.0182  0.4278  1.6257  0.2547  9.7769  2.2353 12.717  1.0014 -2.940129      2.449361  
1 1 1 15  -16 13 o 15.347  0.9029 2.4038  0.2633  2.3026  0.4432  2.4591  0.3274  15.069  1.4708 15.626  1.0476 -0.5571861     1.805718  
1 1 1 15  -16 14 o 5.6076  1.2382 0.0000  0.0000  ?       ?       0.3302  0.1352  ?       ?      5.6076  1.2382 ?              ?         
1 1 1 15  -16 15 o 6.5365  1.7286 0.2591  0.1946  0.2254  0.2040  0.5990  0.6479  4.9199  1.7010 8.1531  3.0098 -3.233141      3.457236  
1 1 1 15  -16 16 o 9.6497  0.7344 0.0000  0.0000  ?       ?       0.9360  0.1417  ?       ?      9.6497  0.7344 ?              ?         
1 1 1 15  -16 17 o 15.898  0.6557 2.5305  0.2060  2.6893  0.3208  2.4191  0.2686  16.309  0.9835 15.487  0.8673 0.8221369      1.311307  
1 1 1 15  -16 18 o 13.306  2.8479 2.0404  0.7359  2.0404  0.7359  ?       ?       13.306  2.8479 ?       ?      ?              ?         
1 1 1 15  -16 19 o 6.2065  0.6147 0.3845  0.0756  0.4304  0.1170  0.3515  0.0991  6.5180  0.8973 5.8949  0.8405 0.6230960      1.229445  
1 1 1 15  -16 20 o 8.2100  0.6653 0.6723  0.1080  0.5631  0.1413  0.8253  0.1672  7.4256  0.9518 8.9945  0.9297 -1.568934      1.330501  
1 1 1 15  -15 0  o 83.888  2.5219 70.688  4.1938  77.392  6.4687  65.827  5.5083  87.228  3.7079 80.549  3.4193 6.679367       5.043790  
1 1 1 15  -15 1  o 59.480  1.7989 35.056  2.1111  39.386  3.3311  32.149  2.7292  62.472  2.6660 56.487  2.4158 5.985001       3.597746  
1 1 1 15  -15 2  o 42.403  1.3260 17.820  1.1125  19.731  1.7324  16.479  1.4514  44.302  1.9553 40.504  1.7916 3.798138       2.651967  
1 1 1 15  -15 3  o 42.718  1.8693 0.0000  0.0000  ?       ?       18.345  1.5970  ?       ?      42.718  1.8693 ?              ?         
1 1 1 15  -15 4  o 48.528  1.4837 23.537  1.4314  25.383  2.1730  22.121  1.9024  50.185  2.1650 46.871  2.0294 3.313175       2.967429  
1 1 1 15  -15 5  o 13.734  1.7602 2.2536  0.3535  2.4365  0.3932  1.4837  0.8068  15.587  1.2614 11.882  3.2866 3.705032       3.520311  
1 1 1 15  -15 6  o 50.626  1.9316 25.982  1.8310  25.925  2.2281  26.100  3.2134  50.673  2.1985 50.580  3.1766 0.9233856E-01  3.863144  
1 1 1 15  -15 7  o 20.592  1.3894 4.8301  0.4956  3.0037  0.8504  5.7693  0.6098  17.209  2.4706 23.974  1.2718 -6.765108      2.778751  
1 1 1 15  -15 8  o 49.634  1.5440 24.945  1.5323  24.149  2.1479  25.770  2.1867  48.823  2.1997 50.446  2.1674 -1.622303      3.088097  
1 1 1 15  -15 9  o 24.550  1.6975 6.0794  0.8335  6.0794  0.8335  ?       ?       24.550  1.6975 ?       ?      ?              ?         
1 1 1 15  -15 11 o 14.891  1.0396 2.2904  0.2782  2.1138  0.5134  2.3639  0.3310  14.444  1.7771 15.338  1.0791 -0.8939981     2.079106  
1 1 1 15  -15 12 o 15.531  0.9358 0.0000  0.0000  ?       ?       2.4222  0.2907  ?       ?      15.531  0.9358 ?              ?         
1 1 1 15  -15 13 o 14.218  0.8271 2.0534  0.2177  1.9947  0.3873  2.0806  0.2632  14.047  1.3785 14.389  0.9144 -0.3429155     1.654191  
1 1 1 15  -15 14 o 10.346  1.3462 1.0833  0.2786  1.0833  0.2786  ?       ?       10.346  1.3462 ?       ?      ?              ?         
1 1 1 15  -15 15 o 15.851  1.1056 2.5365  0.3505  2.5365  0.3505  ?       ?       15.851  1.1056 ?       ?      ?              ?         
1 1 1 15  -15 16 o 4.2363  1.4710 0.1649  0.1527  0.1649  0.1527  ?       ?       4.2363  1.4710 ?       ?      ?              ?         
1 1 1 15  -15 17 o 14.657  1.0287 2.2301  0.2411  2.2553  0.2707  2.1331  0.5306  14.956  0.9050 14.358  1.8478 0.5971756      2.057470  
1 1 1 15  -15 18 o 1.5413  0.7508 0.0000  0.0000  ?       ?       -0.1339 0.0745  ?       ?      1.5413  0.7508 ?              ?         
1 1 1 15  -15 19 o 9.0309  0.5365 0.7604  0.0923  0.5140  0.1151  1.2043  0.1545  7.1319  0.8071 10.930  0.7069 -3.797895      1.072915  
1 1 1 15  -15 20 o 15.497  0.7427 0.0000  0.0000  ?       ?       2.4275  0.2302  ?       ?      15.497  0.7427 ?              ?         
1 1 1 15  -14 0  o 28.248  1.9141 8.0097  1.0814  8.0097  1.0814  ?       ?       28.248  1.9141 ?       ?      ?              ?         
1 1 1 15  -14 2  o 111.320 3.3647 126.371 7.4598  133.969 11.181  120.274 10.015  114.242 4.8934 108.398 4.6195 5.844345       6.729408  
1 1 1 15  -14 3  o 25.395  1.6057 5.3790  0.5407  8.1001  1.6700  5.0603  0.5715  28.316  2.9489 22.474  1.2715 5.842415       3.211347  
1 1 1 15  -14 4  o 25.626  1.9043 6.1678  0.8868  7.7532  1.7233  5.5967  1.0343  27.670  3.1141 23.583  2.1929 4.086338       3.808688  
1 1 1 15  -14 5  o 72.912  2.2085 53.775  3.2102  56.143  4.7713  51.817  4.3393  74.344  3.2089 71.480  3.0353 2.863579       4.417063  
1 1 1 15  -14 6  o 15.201  1.2272 1.9204  0.2714  2.9597  0.7524  1.7649  0.2910  17.132  2.1958 13.271  1.0965 3.860722       2.454389  
1 1 1 15  -14 7  f 63.032  1.9181 40.257  2.4150  41.091  3.5195  39.514  3.3198  63.632  2.7655 62.433  2.6586 1.198406       3.836222  
1 1 1 15  -14 8  o 35.617  1.2011 12.240  0.8221  14.679  1.4153  10.998  1.0100  38.161  1.8543 33.074  1.5269 5.087299       2.402113  
1 1 1 15  -14 9  o 20.671  1.1486 4.0882  0.4290  4.8101  0.8318  3.8266  0.5007  21.824  1.9057 19.518  1.2827 2.305929       2.297160  
1 1 1 15  -14 10 o 24.079  0.9577 5.6160  0.4397  6.5347  0.7679  5.1679  0.5363  25.474  1.5072 22.684  1.1820 2.789562       1.915399  
1 1 1 15  -14 11 f 21.737  1.4201 4.7606  0.6174  4.7606  0.6174  ?       ?       21.737  1.4201 ?       ?      ?              ?         
1 1 1 15  -14 12 o 29.367  1.0053 8.6822  0.5891  7.8893  0.8133  9.5574  0.8544  27.954  1.4548 30.781  1.3879 -2.826862      2.010636  
1 1 1 15  -14 13 o 8.6825  0.9837 0.4176  0.1280  1.5798  0.3559  0.2450  0.1371  12.507  1.4228 4.8585  1.3587 7.648102       1.967345  
1 1 1 15  -14 14 o 20.800  1.1615 4.3640  0.4832  4.3640  0.4832  ?       ?       20.800  1.1615 ?       ?      ?              ?         
1 1 1 15  -14 15 o 15.679  2.4513 2.5615  0.7687  2.5615  0.7687  ?       ?       15.679  2.4513 ?       ?      ?              ?         
1 1 1 15  -14 16 f 12.468  0.5532 1.4991  0.1335  1.8116  0.2259  1.3314  0.1655  13.422  0.8415 11.515  0.7185 1.907101       1.106477  
1 1 1 15  -14 17 o 18.136  0.6456 3.3196  0.2339  3.1557  0.3326  3.4798  0.3289  17.688  0.9403 18.584  0.8850 -0.8952808     1.291269  
1 1 1 15  -14 18 o 4.1793  0.5801 0.1796  0.0581  -0.0302 0.0824  0.3878  0.0821  2.1477  0.9539 6.2109  0.6606 -4.063132      1.160285  
1 1 1 15  -14 19 o 9.2987  0.5033 0.8885  0.0906  0.6341  0.1278  1.1462  0.1286  7.9221  0.8066 10.675  0.6022 -2.753207      1.006587  
1 1 1 15  -13 0  o 8.4374  1.6889 0.0000  0.0000  ?       ?       0.7390  0.2749  ?       ?      8.4374  1.6889 ?              ?         
1 1 1 15  -13 1  o 49.916  1.5581 24.989  1.5498  25.486  2.3019  24.576  2.0959  50.361  2.2854 49.471  2.1184 0.8902588      3.116160  
1 1 1 15  -13 2  o 50.413  2.2776 25.387  2.2702  27.503  3.5378  23.905  2.9601  52.152  3.3918 48.674  3.0407 3.478054       4.555243  
1 1 1 15  -13 3  o 33.460  1.5349 0.0000  0.0000  ?       ?       11.223  1.0272  ?       ?      33.460  1.5349 ?              ?         
1 1 1 15  -13 4  o 63.586  1.9247 40.568  2.4362  42.686  3.6604  38.883  3.2642  65.052  2.8134 62.120  2.6273 2.931511       3.849430  
1 1 1 15  -13 5  o 48.763  1.5225 23.637  1.4662  25.609  2.2954  22.277  1.9057  50.446  2.2751 47.081  2.0239 3.365101       3.045041  
1 1 1 15  -13 6  o 80.690  2.4330 66.247  3.9263  65.854  5.5428  66.642  5.5626  80.448  3.4449 80.932  3.4366 -0.4831009     4.865973  
1 1 1 15  -13 7  o 53.746  2.3200 28.485  2.4240  33.425  4.0355  25.696  3.0319  57.197  3.5277 50.294  3.0141 6.902645       4.640052  
1 1 1 15  -13 8  o 15.224  1.5941 2.7533  0.3260  1.8798  0.7841  2.9358  0.3584  13.333  3.0114 17.116  1.0470 -3.782327      3.188213  
1 1 1 15  -13 10 o 19.950  0.9294 4.0593  0.3495  3.8166  0.5955  4.1868  0.4317  19.471  1.5291 20.429  1.0567 -0.9580326     1.858717  
1 1 1 15  -13 11 o 29.423  0.9975 8.7334  0.5857  8.2133  0.8377  9.2306  0.8191  28.556  1.4668 30.289  1.3522 -1.733202      1.994975  
1 1 1 15  -13 12 o 10.616  1.2283 1.4942  0.2075  0.5623  0.3719  1.9158  0.2501  7.4139  2.2839 13.818  0.9050 -6.404246      2.456699  
1 1 1 15  -13 13 o 12.956  0.7713 1.6399  0.1774  1.7936  0.3486  1.5862  0.2061  13.338  1.3070 12.574  0.8194 0.7637854      1.542612  
1 1 1 15  -13 14 o 11.137  1.7865 1.3177  0.3685  1.3683  0.6538  1.2941  0.4462  11.211  2.8962 11.063  2.0926 0.1485109      3.573075  
1 1 1 15  -13 15 o 10.562  0.9299 1.1219  0.1964  1.1219  0.1964  ?       ?       10.562  0.9299 ?       ?      ?              ?         
1 1 1 15  -13 16 o 24.304  0.7801 5.9621  0.3791  5.7546  0.5307  6.1782  0.5416  23.871  1.1116 24.737  1.0947 -0.8666477     1.560156  
1 1 1 15  -13 17 o 5.5923  0.5114 0.3204  0.0557  0.2834  0.0863  0.3467  0.0729  5.3074  0.8135 5.8772  0.6199 -0.5697856     1.022769  
1 1 1 15  -13 18 o 12.839  0.4411 1.6037  0.1112  1.3927  0.1417  1.9419  0.1794  11.777  0.6015 13.902  0.6452 -2.125393      0.8821230 
1 1 1 15  -12 0  o 89.237  3.3060 80.576  5.4992  81.969  9.7621  79.928  6.6557  89.540  5.4512 88.935  3.7419 0.6054611      6.611943  
1 1 1 15  -12 1  o 44.803  2.0645 19.748  1.8097  22.388  2.9440  18.145  2.2945  47.134  3.1230 42.473  2.7011 4.660290       4.129058  
1 1 1 15  -12 2  o 55.696  1.7033 31.063  1.8892  32.323  2.8268  30.046  2.5397  56.703  2.4926 54.689  2.3220 2.014076       3.406558  
1 1 1 15  -12 3  o 102.227 3.0690 106.291 6.2737  104.860 8.7813  107.782 8.9662  101.530 4.3245 102.923 4.3558 -1.392204      6.137918  
1 1 1 15  -12 4  o 37.643  1.2410 13.430  0.8872  16.721  1.5784  11.910  1.0728  40.815  1.9336 34.470  1.5561 6.345486       2.481962  
1 1 1 15  -12 5  o 81.536  2.4465 67.295  3.9867  68.564  5.7672  66.134  5.5172  82.258  3.5056 80.814  3.4135 1.443398       4.892944  
1 1 1 15  -12 6  o 56.423  2.4264 31.796  2.6987  35.184  4.2663  29.536  3.4845  58.843  3.6251 54.003  3.2262 4.839706       4.852829  
1 1 1 15  -12 7  o 48.557  2.1729 23.748  2.1102  23.748  2.1102  ?       ?       48.557  2.1729 ?       ?      ?              ?         
1 1 1 15  -12 8  o 56.814  1.7250 31.876  1.9220  36.379  3.1053  29.079  2.4471  59.954  2.5897 53.674  2.2796 6.279995       3.450091  
1 1 1 15  -12 9  o 24.851  1.0276 6.3326  0.4998  5.3286  0.7476  7.1440  0.6722  23.019  1.6240 26.683  1.2595 -3.664215      2.055150  
1 1 1 15  -12 10 o 32.106  1.0650 10.354  0.6799  10.514  1.0212  10.227  0.9112  32.319  1.5798 31.893  1.4285 0.4256630      2.129901  
1 1 1 15  -12 11 o 21.968  1.0622 0.0000  0.0000  ?       ?       4.8425  0.4667  ?       ?      21.968  1.0622 ?              ?         
1 1 1 15  -12 12 o 19.830  0.8284 3.9873  0.3212  3.7797  0.5037  4.1296  0.4169  19.380  1.2996 20.281  1.0277 -0.9012661     1.656865  
1 1 1 15  -12 13 o 19.888  1.2702 3.7527  0.4721  4.7649  0.8713  3.3320  0.5618  21.624  2.0147 18.152  1.5474 3.471672       2.540363  
1 1 1 15  -12 15 o 13.817  0.6286 1.8145  0.1674  1.5538  0.2059  2.3227  0.2875  12.437  0.8278 15.196  0.9461 -2.758515      1.257147  
1 1 1 15  -12 16 o 11.923  0.6726 0.0000  0.0000  ?       ?       1.4267  0.1604  ?       ?      11.923  0.6726 ?              ?         
1 1 1 15  -12 17 o 12.468  0.4144 1.5524  0.1028  1.6234  0.1547  1.4962  0.1376  12.721  0.6080 12.215  0.5632 0.5058374      0.8287987 
1 1 1 15  -11 0  o 52.724  2.3206 27.979  2.4446  28.068  3.5386  27.899  3.3812  52.796  3.3511 52.652  3.2109 0.1447258      4.641152  
1 1 1 15  -11 1  o 30.702  1.1538 9.4855  0.7015  7.8808  0.9838  11.146  1.0006  28.044  1.7540 33.360  1.4996 -5.315929      2.307664  
1 1 1 15  -11 2  o 81.055  2.4221 66.206  3.9246  64.661  5.4463  67.875  5.6602  80.077  3.4007 82.032  3.4500 -1.955780      4.844296  
1 1 1 15  -11 3  o 55.251  1.6839 30.513  1.8508  32.099  2.7913  29.269  2.4725  56.516  2.4695 53.985  2.2900 2.530701       3.367835  
1 1 1 15  -11 4  o 94.144  2.8192 89.648  5.2951  93.441  7.8229  86.441  7.1934  95.946  4.0767 92.342  3.8950 3.604004       5.638311  
1 1 1 15  -11 5  o 86.392  3.6995 76.083  6.3500  81.727  9.6653  71.796  8.4228  89.104  5.4236 83.681  5.0327 5.423180       7.398914  
1 1 1 15  -11 6  o 66.297  2.0054 44.325  2.6565  44.778  3.8492  43.913  3.6709  66.609  2.8894 65.985  2.7816 0.6244965      4.010737  
1 1 1 15  -11 7  o 110.953 3.3681 125.006 7.3884  138.348 11.543  115.745 9.6165  115.744 4.9863 106.162 4.5292 9.582191       6.736239  
1 1 1 15  -11 8  o 64.790  1.9516 42.513  2.5286  42.516  3.5992  42.511  3.5533  64.787  2.7777 64.793  2.7420 -0.6744385E-02 3.903135  
1 1 1 15  -11 9  o 35.000  1.1259 12.286  0.7836  12.537  1.1778  12.086  1.0497  35.312  1.6676 34.688  1.5131 0.6237831      2.251750  
1 1 1 15  -11 10 o 63.198  1.9056 40.651  2.4086  40.533  3.4109  40.769  3.4018  63.104  2.7026 63.293  2.6873 -0.1894035     3.811259  
1 1 1 15  -11 11 o 31.172  1.3572 0.0000  0.0000  ?       ?       9.7692  0.8461  ?       ?      31.172  1.3572 ?              ?         
1 1 1 15  -11 12 o 35.540  1.3603 12.800  0.9205  12.806  1.1401  12.788  1.5603  35.624  1.6002 35.456  2.2004 0.1682472      2.720697  
1 1 1 15  -11 13 o 22.865  1.0214 0.0000  0.0000  ?       ?       5.2525  0.4671  ?       ?      22.865  1.0214 ?              ?         
1 1 1 15  -11 14 o 18.327  1.1199 0.0000  0.0000  ?       ?       3.3796  0.4105  ?       ?      18.327  1.1199 ?              ?         
1 1 1 15  -11 15 o 8.7306  0.4595 0.6066  0.0702  1.1489  0.1514  0.4580  0.0793  10.701  0.7076 6.7597  0.5865 3.941624       0.9190455 
1 1 1 15  -11 16 o 6.9055  0.4638 0.0000  0.0000  ?       ?       0.4776  0.0641  ?       ?      6.9055  0.4638 ?              ?         
1 1 1 15  -10 0  o 58.174  1.7757 33.688  2.0563  31.172  2.7498  36.880  3.0972  55.733  2.4670 60.614  2.5548 -4.880825      3.551492  
1 1 1 15  -10 1  o 77.562  2.3133 60.333  3.5802  57.705  4.8661  63.436  5.2864  75.735  3.2126 79.389  3.3294 -3.654259      4.626638  
1 1 1 15  -10 2  o 42.327  1.3328 17.933  1.1244  18.215  1.6661  17.698  1.5237  42.628  1.9542 42.026  1.8129 0.6020203      2.665585  
1 1 1 15  -10 3  o 95.362  3.5285 90.966  6.2036  88.545  7.4077  96.653  11.351  93.580  3.9580 97.144  5.8426 -3.563736      7.057038  
1 1 1 15  -10 4  o 54.661  2.3412 28.506  2.4414  35.668  4.3002  25.099  2.9657  59.404  3.6194 49.918  2.9706 9.485493       4.682381  
1 1 1 15  -10 5  o 47.680  1.4679 22.830  1.3994  22.593  1.9982  23.059  1.9603  47.435  2.1063 47.926  2.0451 -0.4915543     2.935829  
1 1 1 15  -10 6  o 76.376  2.2846 58.775  3.4804  61.463  5.1537  56.522  4.7192  77.957  3.3054 74.795  3.1547 3.162102       4.569283  
1 1 1 15  -10 7  o 100.942 3.0360 103.854 6.1159  108.125 9.0124  100.209 8.3267  102.815 4.3828 99.069  4.2025 3.746155       6.072069  
1 1 1 15  -10 8  o 29.109  1.0128 8.2635  0.5662  9.3330  0.9676  7.7066  0.6982  30.491  1.5867 27.727  1.2591 2.764057       2.025590  
1 1 1 15  -10 9  o 52.836  1.6012 28.164  1.6906  28.533  2.4484  27.828  2.3371  53.158  2.3030 52.514  2.2252 0.6440735      3.202384  
1 1 1 15  -10 10 o 42.007  1.2997 17.779  1.0916  17.120  1.5323  18.458  1.5553  41.214  1.8590 42.801  1.8169 -1.587273      2.599417  
1 1 1 15  -10 11 o 39.727  1.7451 15.967  1.3792  16.854  2.0807  15.272  1.8419  40.681  2.5574 38.773  2.3752 1.907272       3.490216  
1 1 1 15  -10 12 o 15.939  0.7508 2.3393  0.2115  3.0107  0.4327  2.1285  0.2425  17.306  1.2500 14.572  0.8319 2.733494       1.501567  
1 1 1 15  -10 13 o 27.874  0.8754 7.7882  0.4870  7.3088  0.6634  8.3482  0.7171  26.948  1.2310 28.799  1.2450 -1.850475      1.750821  
1 1 1 15  -10 14 o 22.993  0.7206 5.3156  0.3312  5.2329  0.4736  5.3948  0.4634  22.816  1.0378 23.170  1.0000 -0.3546410     1.441173  
1 1 1 15  -10 15 o 14.074  0.4636 1.9700  0.1299  1.7968  0.1746  2.1852  0.1946  13.386  0.6521 14.762  0.6590 -1.375610      0.9271055 
1 1 1 15  -9  0  o 75.412  2.2491 56.927  3.3802  54.014  4.5532  60.504  5.0452  73.284  3.1065 77.541  3.2533 -4.256752      4.498252  
1 1 1 15  -9  1  o 56.137  1.6974 31.605  1.9053  30.788  2.6631  32.462  2.7270  55.394  2.4038 56.880  2.3971 -1.486725      3.394760  
1 1 1 15  -9  2  o 58.352  1.7648 33.879  2.0478  31.568  2.7242  36.882  3.1051  56.089  2.4285 60.615  2.5613 -4.526237      3.529526  
1 1 1 15  -9  3  o 71.123  3.0126 50.606  4.2460  55.184  6.5575  47.302  5.5717  73.827  4.4411 68.419  4.0717 5.408485       6.025173  
1 1 1 15  -9  4  f 43.549  1.3564 18.978  1.1802  17.934  1.6284  20.133  1.7128  42.290  1.9252 44.809  1.9113 -2.518913      2.712835  
1 1 1 15  -9  5  o 39.270  1.2339 15.246  0.9545  16.675  1.5108  14.296  1.2313  40.773  1.8527 37.767  1.6301 3.006935       2.467737  
1 1 1 15  -9  6  o 14.998  1.9685 2.2581  0.5905  2.2581  0.5905  ?       ?       14.998  1.9685 ?       ?      ?              ?         
1 1 1 15  -9  7  o 79.175  2.3679 62.971  3.7251  67.804  5.6699  59.301  4.9412  81.792  3.4661 76.559  3.2271 5.232307       4.735785  
1 1 1 15  -9  8  o 39.006  1.2188 15.219  0.9449  15.791  1.4283  14.774  1.2601  39.647  1.8012 38.364  1.6423 1.283119       2.437546  
1 1 1 15  -9  9  o 32.685  1.0555 10.668  0.6819  11.088  1.0568  10.369  0.8925  33.224  1.5904 32.146  1.3882 1.077503       2.111033  
1 1 1 15  -9  10 o 65.346  2.8266 44.174  3.6932  44.696  5.2949  43.679  5.1537  65.704  4.0294 64.988  3.9652 0.7164001      5.653184  
1 1 1 15  -9  11 o 31.908  0.9994 10.071  0.6274  11.137  0.9989  9.3763  0.8062  33.269  1.5013 30.548  1.3196 2.720802       1.998773  
1 1 1 15  -9  12 o 12.780  0.8610 1.8684  0.1917  0.9840  0.3023  2.4630  0.2479  9.8818  1.5297 15.678  0.7906 -5.796075      1.721964  
1 1 1 15  -9  13 o 16.102  0.7759 2.6885  0.2241  2.4147  0.4120  2.8035  0.2671  15.483  1.3306 16.722  0.7986 -1.238813      1.551835  
1 1 1 15  -8  0  o 79.689  2.3738 62.877  3.7362  57.677  4.8441  70.512  5.8699  75.713  3.1990 83.664  3.5080 -7.950340      4.747602  
1 1 1 15  -8  1  f 46.807  1.4334 21.774  1.3306  23.370  2.0441  20.600  1.7528  48.278  2.1170 45.336  1.9331 2.942043       2.866768  
1 1 1 15  -8  2  f 109.728 4.6750 123.366 10.253  120.776 14.207  126.181 14.813  108.555 6.5439 110.901 6.6783 -2.346779      9.349991  
1 1 1 15  -8  3  o 135.508 4.0591 186.807 10.982  180.473 15.009  194.104 16.111  133.087 5.6389 137.928 5.8403 -4.841385      8.118265  
1 1 1 15  -8  4  o 119.534 3.5768 145.346 8.5477  147.620 12.294  143.219 11.892  120.419 5.1047 118.648 5.0116 1.770676       7.153666  
1 1 1 15  -8  5  o 47.148  1.4393 22.137  1.3512  20.562  1.8098  24.122  2.0311  45.270  1.9989 49.027  2.0714 -3.757030      2.878622  
1 1 1 15  -8  6  o 40.031  1.2488 15.879  0.9882  17.306  1.5424  14.886  1.2872  41.531  1.8569 38.531  1.6703 3.000900       2.497588  
1 1 1 15  -8  7  o 48.508  1.4684 23.639  1.4245  23.157  2.0034  24.131  2.0259  48.008  2.0865 49.009  2.0668 -1.000790      2.936885  
1 1 1 15  -8  8  o 19.622  0.8927 3.9046  0.3274  3.7265  0.5697  3.9924  0.4000  19.276  1.4778 19.968  1.0017 -0.6917400     1.785337  
1 1 1 15  -8  9  o 25.799  1.2444 6.6999  0.6412  6.4987  0.9222  6.8883  0.8923  25.419  1.8139 26.179  1.7042 -0.7597942     2.488877  
1 1 1 15  -8  10 o 13.853  0.7877 1.5830  0.1803  2.5820  0.4248  1.3635  0.1991  16.039  1.3242 11.668  0.8533 4.370876       1.575327  
1 1 1 15  -8  11 o 21.422  0.7629 4.6201  0.3215  4.5097  0.4988  4.6986  0.4206  21.196  1.1767 21.648  0.9713 -0.4523277     1.525836  
1 1 1 15  -8  12 o 21.480  1.3155 0.0000  0.0000  ?       ?       4.6398  0.5652  ?       ?      21.480  1.3155 ?              ?         
1 1 1 15  -8  13 o 15.128  0.5519 2.2864  0.1660  1.9673  0.2280  2.6465  0.2423  14.007  0.8140 16.250  0.7455 -2.242542      1.103770  
1 1 1 15  -8  14 o 12.371  0.4083 1.5345  0.1009  1.4978  0.1458  1.5682  0.1397  12.228  0.5960 12.513  0.5583 -0.2852631     0.8166819 
1 1 1 15  -7  0  o 78.338  2.3308 61.547  3.6426  58.907  4.9430  64.684  5.3885  76.516  3.2301 80.160  3.3611 -3.643593      4.661576  
1 1 1 15  -7  1  o 35.285  1.5897 12.431  1.1189  11.303  1.5289  13.731  1.6418  33.568  2.2773 37.001  2.2186 -3.433582      3.179310  
1 1 1 15  -7  2  o 131.093 4.8688 175.476 11.900  179.913 21.130  173.415 14.401  131.661 8.0243 130.524 5.5166 1.137573       9.737624  
1 1 1 15  -7  3  o 93.652  2.7834 88.488  5.2130  87.669  7.3119  89.335  7.4342  93.215  3.9221 94.090  3.9506 -0.8753281     5.566824  
1 1 1 15  -7  4  f 61.443  1.8351 37.922  2.2550  37.773  3.1954  38.069  3.1827  61.322  2.6055 61.564  2.5848 -0.2425880     3.670122  
1 1 1 15  -7  5  o 134.011 4.0443 184.324 10.838  185.833 15.475  182.872 15.184  134.530 5.7515 133.492 5.6874 1.037704       8.088657  
1 1 1 15  -7  6  o 43.041  1.3183 18.333  1.1255  16.697  1.4800  20.577  1.7331  40.798  1.8139 45.283  1.9136 -4.485119      2.636671  
1 1 1 15  -7  7  o 39.864  1.2247 15.913  0.9755  15.172  1.3463  16.733  1.4154  38.888  1.7310 40.839  1.7329 -1.951550      2.449304  
1 1 1 15  -7  8  f 57.964  1.7344 33.868  2.0105  33.841  2.8597  33.894  2.8271  57.938  2.4678 57.989  2.4376 -0.5065536E-01 3.468756  
1 1 1 15  -7  9  o 32.255  1.4215 10.154  0.8943  11.924  1.4748  9.1247  1.1247  34.394  2.1440 30.116  1.8672 4.278246       2.843090  
1 1 1 15  -7  11 o 16.173  0.6677 2.6380  0.2080  2.5621  0.3415  2.6827  0.2622  15.982  1.0684 16.364  0.8010 -0.3827877     1.335332  
1 1 1 15  -7  12 o 17.619  0.8010 0.0000  0.0000  ?       ?       3.1109  0.2823  ?       ?      17.619  0.8010 ?              ?         
1 1 1 15  -7  13 o 14.477  0.4949 2.1067  0.1428  2.0030  0.2076  2.1998  0.1967  14.137  0.7342 14.818  0.6638 -0.6812878     0.9897667 
1 1 1 15  -6  0  o 47.970  1.4986 22.994  1.4351  24.356  2.1107  21.823  1.9570  49.286  2.1413 46.655  2.0973 2.630634       2.997295  
1 1 1 15  -6  1  o 73.535  3.1055 54.691  4.5669  54.087  6.4131  55.313  6.5051  73.124  4.3851 73.946  4.3986 -0.8217392     6.210998  
1 1 1 15  -6  2  o 118.310 3.5280 142.033 8.3480  141.591 11.786  142.478 11.826  118.126 4.9886 118.495 4.9902 -0.3689194     7.056050  
1 1 1 15  -6  3  o 63.513  1.8981 39.592  2.3706  35.831  3.0352  45.475  3.7962  59.747  2.5400 67.280  2.8212 -7.532761      3.796187  
1 1 1 15  -6  4  o 30.005  1.0010 9.0061  0.5993  8.1918  0.8338  9.8766  0.8621  28.601  1.4576 31.408  1.3724 -2.806290      2.002024  
1 1 1 15  -6  5  o 78.754  2.3436 62.430  3.6851  60.250  5.0377  64.941  5.4048  77.289  3.2590 80.219  3.3688 -2.929153      4.687191  
1 1 1 15  -6  6  o 64.347  1.9159 41.689  2.4655  41.261  3.4655  42.128  3.5083  64.012  2.7069 64.681  2.7120 -0.6682587     3.831767  
1 1 1 15  -6  7  o 58.961  1.7604 34.798  2.0660  36.980  3.1091  33.072  2.7646  60.594  2.5655 57.327  2.4112 3.266823       3.520755  
1 1 1 15  -6  8  f 62.203  2.2732 39.410  2.6821  38.669  4.5608  39.802  3.3161  61.614  3.7011 62.792  2.6406 -1.178135      4.546495  
1 1 1 15  -6  9  o 69.669  2.5665 49.934  3.4000  50.568  4.2205  48.762  5.7387  70.557  2.9909 68.782  4.1716 1.774689       5.133011  
1 1 1 15  -6  11 o 15.667  0.6395 2.4940  0.1975  2.0798  0.2859  2.8719  0.2731  14.402  0.9927 16.931  0.8066 -2.529678      1.279053  
1 1 1 15  -6  12 o 40.738  1.2205 16.759  0.9943  16.491  1.3938  17.037  1.4188  40.406  1.7247 41.069  1.7274 -0.6624527     2.440988  
1 1 1 15  -6  13 o 25.383  0.7693 6.3776  0.3850  7.0429  0.6082  5.9330  0.4973  26.463  1.1492 24.303  1.0230 2.160166       1.538588  
1 1 1 15  -5  0  o 75.435  2.8456 54.118  3.7414  50.960  4.2807  64.333  7.7000  71.200  3.0061 79.669  4.8324 -8.469467      5.691158  
1 1 1 15  -5  1  o 138.688 6.0168 200.636 16.686  198.550 23.316  202.826 23.889  137.990 8.4485 139.386 8.5693 -1.395691      12.03370  
1 1 1 15  -5  2  o 147.789 4.4432 223.329 13.125  218.687 18.176  228.387 18.972  146.222 6.2151 149.356 6.3514 -3.133728      8.886400  
1 1 1 15  -5  3  o 123.866 3.7028 155.880 9.1730  156.150 12.973  155.610 12.973  123.975 5.2319 123.757 5.2412 0.2177734      7.405627  
1 1 1 15  -5  4  o 37.642  1.2150 14.186  0.9134  13.995  1.2550  14.401  1.3318  37.374  1.6790 37.909  1.7565 -0.5353165     2.429927  
1 1 1 15  -5  5  o 40.118  1.2260 16.095  0.9804  16.597  1.4567  15.679  1.3255  40.685  1.7902 39.550  1.6757 1.135208       2.452089  
1 1 1 15  -5  6  o 61.316  1.8253 37.655  2.2293  39.814  3.3381  35.917  2.9951  62.884  2.6542 59.749  2.5064 3.135414       3.650620  
1 1 1 15  -5  7  o 34.567  1.0660 11.744  0.7232  13.172  1.1629  10.843  0.9236  36.242  1.6044 32.892  1.4040 3.349056       2.131927  
1 1 1 15  -5  8  o 48.520  2.0552 23.814  1.9935  24.228  2.8705  23.429  2.7705  48.921  2.9339 48.119  2.8788 0.8022537      4.110363  
1 1 1 15  -5  9  o 36.723  1.1250 13.532  0.8249  13.808  1.2063  13.289  1.1305  37.071  1.6271 36.375  1.5539 0.6961212      2.249900  
1 1 1 15  -5  10 o 17.526  0.6364 3.0532  0.2215  2.5887  0.3002  3.6085  0.3282  16.073  0.9339 18.980  0.8647 -2.906380      1.272744  
1 1 1 15  -5  11 o 45.218  1.6649 20.814  1.4288  20.911  1.7655  20.629  2.4325  45.484  1.9408 44.951  2.7056 0.5321388      3.329775  
1 1 1 15  -5  12 o 25.277  0.7850 6.3798  0.3938  6.7070  0.6013  6.1341  0.5210  25.836  1.1637 24.718  1.0539 1.117405       1.570022  
1 1 1 15  -5  13 o 30.048  0.9033 8.9645  0.5359  9.9004  0.8417  8.3263  0.6950  31.337  1.3430 28.760  1.2083 2.576694       1.806566  
1 1 1 15  -4  0  o 99.748  4.2526 100.729 8.4244  94.636  11.150  108.835 12.860  96.340  5.7867 103.156 6.2333 -6.816055      8.505280  
1 1 1 15  -4  1  o 89.371  3.8044 81.220  6.7967  80.073  9.4394  82.453  9.7944  88.734  5.3189 90.008  5.4408 -1.274239      7.608798  
1 1 1 15  -4  2  f 142.134 4.2674 206.231 12.126  202.919 16.881  209.762 17.431  140.979 5.9871 143.289 6.0824 -2.309891      8.534719  
1 1 1 15  -4  3  o 45.330  1.3946 20.499  1.2591  19.600  1.6916  21.616  1.8855  44.224  1.9126 46.436  2.0302 -2.211437      2.789187  
1 1 1 15  -4  4  o 55.296  1.6646 30.526  1.8325  29.025  2.4545  32.416  2.7545  53.776  2.2822 56.817  2.4240 -3.040852      3.329285  
1 1 1 15  -4  5  o 106.833 3.1987 116.147 6.8339  115.411 9.5942  116.905 9.7367  106.497 4.5044 107.169 4.5427 -0.6713104     6.397312  
1 1 1 15  -4  6  o 7.6621  1.2814 0.5583  0.2109  0.9794  0.3217  0.2408  0.2794  9.8833  1.6275 5.4409  1.9797 4.442435       2.562832  
1 1 1 15  -4  7  o 42.026  1.2987 17.632  1.0854  16.858  1.4477  18.627  1.6403  40.984  1.7662 43.068  1.9044 -2.084373      2.597300  
1 1 1 15  -4  8  o 6.4763  1.1143 0.3813  0.1288  0.5784  0.2600  0.3172  0.1483  7.4383  1.7709 5.5143  1.3531 1.923984       2.228664  
1 1 1 15  -4  9  o 26.630  0.8376 7.1152  0.4456  7.0001  0.6434  7.2212  0.6176  26.421  1.2177 26.839  1.1505 -0.4181805     1.675263  
1 1 1 15  -4  10 o 15.974  0.5912 2.5273  0.1835  2.6745  0.3010  2.4403  0.2314  16.337  0.9212 15.611  0.7413 0.7260008      1.182390  
1 1 1 15  -4  11 o 31.956  0.9754 10.251  0.6213  10.492  0.9215  10.050  0.8414  32.294  1.4267 31.618  1.3305 0.6755238      1.950798  
1 1 1 15  -4  12 o 34.122  1.0271 11.704  0.6990  12.136  1.0351  11.342  0.9477  34.692  1.4918 33.553  1.4122 1.139458       2.054230  
1 1 1 15  -4  13 o 21.312  0.6671 4.5141  0.2805  4.8391  0.4400  4.2915  0.3641  21.946  1.0025 20.678  0.8805 1.267683       1.334276  
1 1 1 15  -3  0  o 91.154  3.8737 84.476  7.0559  86.891  10.238  82.292  9.7379  92.374  5.5416 89.933  5.4140 2.440857       7.747309  
1 1 1 15  -3  1  o 75.945  3.2259 58.358  4.8969  57.475  6.7907  59.315  7.0682  75.358  4.5056 76.531  4.6179 -1.173325      6.451786  
1 1 1 15  -3  2  o 75.197  2.2361 56.873  3.3630  56.887  4.7516  56.859  4.7604  75.207  3.1590 75.187  3.1657 0.1992798E-01  4.472270  
1 1 1 15  -3  3  o 31.324  1.0469 9.8239  0.6556  9.7807  0.9130  9.8699  0.9419  31.253  1.4607 31.394  1.5001 -0.1410542     2.093763  
1 1 1 15  -3  4  o 85.354  2.5437 73.551  4.3409  72.442  6.0468  74.731  6.2354  84.696  3.5697 86.011  3.6248 -1.314651      5.087379  
1 1 1 15  -3  5  o 92.599  2.7718 86.703  5.1223  90.729  7.5495  83.269  6.9729  94.561  3.9919 90.637  3.8466 3.924225       5.543624  
1 1 1 15  -3  6  o 19.975  1.1283 3.9952  0.4508  3.9952  0.4508  ?       ?       19.975  1.1283 ?       ?      ?              ?         
1 1 1 15  -3  7  o 41.011  1.2596 16.887  1.0328  16.892  1.4424  16.883  1.4797  41.019  1.7582 41.004  1.8043 0.1514053E-01  2.519275  
1 1 1 15  -3  8  o 66.426  2.4637 44.377  3.0322  46.802  5.4878  43.312  3.6381  67.470  4.0668 65.383  2.7821 2.087135       4.927385  
1 1 1 15  -3  9  o 15.436  0.6741 2.3677  0.2048  2.2831  0.2648  2.4938  0.3231  15.098  0.8769 15.775  1.0242 -0.6766386     1.348275  
1 1 1 15  -3  10 o 47.298  1.7212 23.013  1.5743  23.960  2.0118  21.517  2.5285  48.672  2.0668 45.924  2.7529 2.747742       3.442359  
1 1 1 15  -3  11 o 18.033  0.6790 3.2816  0.2335  3.1933  0.3922  3.3301  0.2907  17.835  1.0995 18.230  0.7972 -0.3947468     1.358083  
1 1 1 15  -3  12 o 15.952  0.8923 1.9549  0.1669  3.4087  0.6116  1.8379  0.1735  18.359  1.6657 13.546  0.6406 4.813748       1.784627  
1 1 1 15  -3  13 o 21.143  0.6721 4.4952  0.2839  4.2969  0.4049  4.6868  0.3981  20.681  0.9789 21.605  0.9213 -0.9236240     1.344240  
1 1 1 15  -2  0  o 134.172 4.0209 183.493 10.789  185.006 15.368  182.022 15.151  134.710 5.7039 133.635 5.6688 1.075134       8.041805  
1 1 1 15  -2  1  o 50.761  2.2070 25.621  2.2180  23.994  2.9020  27.907  3.4393  48.858  2.9698 52.663  3.2654 -3.805325      4.413928  
1 1 1 15  -2  2  o 32.296  1.0501 10.432  0.6774  10.221  0.9304  10.669  0.9880  31.951  1.4561 32.641  1.5135 -0.6900558     2.100207  
1 1 1 15  -2  3  o 27.015  0.9445 7.0830  0.5019  8.6547  0.8026  6.0736  0.6432  29.400  1.3651 24.630  1.3058 4.769697       1.889045  
1 1 1 15  -2  4  o 19.906  0.8341 3.9484  0.3310  4.4270  0.4854  3.5323  0.4525  21.029  1.1541 18.783  1.2046 2.245829       1.668259  
1 1 1 15  -2  5  o 43.982  1.3510 19.331  1.1834  18.573  1.5900  20.274  1.7719  43.024  1.8479 44.940  1.9714 -1.916351      2.702076  
1 1 1 15  -2  6  o 40.634  1.2534 16.522  1.0170  17.424  1.4906  15.737  1.3911  41.667  1.7887 39.600  1.7564 2.066597       2.506897  
1 1 1 15  -2  7  o 22.338  0.8067 5.0018  0.3599  5.3650  0.5119  4.6468  0.5060  23.142  1.1060 21.535  1.1748 1.607172       1.613496  
1 1 1 15  -2  8  o 22.094  0.7642 4.8303  0.3355  5.4731  0.5110  4.3436  0.4447  23.369  1.0934 20.820  1.0680 2.549496       1.528426  
1 1 1 15  -2  9  o 41.584  1.7539 17.476  1.4546  18.338  2.1565  16.757  1.9702  42.508  2.5366 40.660  2.4227 1.847832       3.507730  
1 1 1 15  -2  10 o 37.943  1.1731 14.365  0.8846  15.798  1.3471  13.278  1.1728  39.583  1.7017 36.304  1.6153 3.278889       2.346225  
1 1 1 15  -2  11 o 16.727  0.9058 0.0000  0.0000  ?       ?       2.8062  0.3030  ?       ?      16.727  0.9058 ?              ?         
1 1 1 15  -2  12 o 11.863  0.9982 1.1877  0.1768  1.7975  0.4724  1.0884  0.1906  13.313  1.7742 10.413  0.9154 2.899880       1.996419  
1 1 1 15  -2  13 o 16.518  0.6858 2.7216  0.2232  2.6294  0.2895  2.8568  0.3505  16.182  0.8945 16.855  1.0397 -0.6729565     1.371511  
1 1 1 15  -2  14 o 10.488  0.5516 1.0223  0.0974  1.2600  0.2128  0.9593  0.1096  11.191  0.9507 9.7845  0.5598 1.407043       1.103295  
1 1 1 15  -1  0  o 187.232 5.7036 363.546 21.342  372.682 30.905  355.219 29.508  189.399 8.1588 185.065 7.9723 4.333786       11.40718  
1 1 1 15  -1  1  o 42.401  1.9033 16.860  1.5270  14.659  1.8354  21.807  2.7519  38.223  2.4010 46.579  2.9540 -8.356514      3.806695  
1 1 1 15  -1  2  o 43.504  1.6487 18.733  1.3314  19.694  2.4042  18.309  1.5990  44.269  2.7155 42.739  1.8706 1.530151       3.297403  
1 1 1 15  -1  3  o 23.335  1.1749 5.4511  0.5483  5.4511  0.5483  ?       ?       23.335  1.1749 ?       ?      ?              ?         
1 1 1 15  -1  4  o 61.038  1.8255 37.489  2.2285  37.423  3.1363  37.557  3.1670  60.985  2.5714 61.092  2.5920 -0.1065369     3.651079  
1 1 1 15  -1  5  o 91.672  2.7417 85.383  5.0266  85.829  7.1361  84.944  7.0817  91.908  3.8822 91.437  3.8725 0.4717331      5.483364  
1 1 1 15  -1  6  o 28.882  0.9315 8.3500  0.5370  8.2047  0.7337  8.5177  0.7881  28.614  1.2821 29.151  1.3518 -0.5372353     1.863085  
1 1 1 15  -1  7  o 22.316  1.0928 4.9903  0.4878  4.9903  0.4878  ?       ?       22.316  1.0928 ?       ?      ?              ?         
1 1 1 15  -1  8  o 33.874  1.0491 11.456  0.7082  12.340  1.0581  10.740  0.9532  35.047  1.5095 32.701  1.4574 2.346302       2.098208  
1 1 1 15  -1  9  o 8.7210  0.5430 0.7640  0.0935  0.7472  0.1434  0.7764  0.1233  8.6365  0.8305 8.8055  0.6999 -0.1690035     1.086073  
1 1 1 15  -1  10 o 46.657  1.7008 22.463  1.5390  23.536  1.9794  20.823  2.4470  48.197  2.0535 45.116  2.7118 3.080189       3.401609  
1 1 1 15  -1  11 o 22.125  0.7670 4.9019  0.3382  4.7372  0.4565  5.1024  0.5036  21.718  1.0509 22.533  1.1175 -0.8151970     1.533967  
1 1 1 15  -1  12 f 11.746  0.5731 1.3325  0.1298  1.5765  0.2211  1.2041  0.1604  12.532  0.8823 10.959  0.7317 1.573181       1.146222  
1 1 1 15  -1  13 o 17.425  1.5020 3.0787  0.5234  3.0787  0.5234  ?       ?       17.425  1.5020 ?       ?      ?              ?         
1 1 1 15  -1  14 o 15.700  0.6183 2.5332  0.1893  2.1620  0.2883  2.8144  0.2509  14.655  0.9837 16.744  0.7493 -2.088566      1.236509  
1 1 1 15  0   0  o 55.797  1.6745 31.006  1.8592  33.468  2.8062  29.081  2.4820  57.751  2.4296 53.842  2.3049 3.908535       3.348947  
1 1 1 15  0   1  o 5.8366  2.0395 0.0000  0.0000  ?       ?       0.3018  0.2939  ?       ?      5.8366  2.0395 ?              ?         
1 1 1 15  0   2  o 95.267  4.0748 93.043  7.7578  91.005  10.722  95.281  11.239  94.203  5.6910 96.330  5.8333 -2.127045      8.149549  
1 1 1 15  0   3  o 62.266  1.8615 38.970  2.3164  40.179  3.3558  37.869  3.2015  63.184  2.6556 61.348  2.6093 1.836014       3.722981  
1 1 1 15  0   4  o 52.868  1.5863 28.074  1.6765  28.786  2.4163  27.414  2.3281  53.512  2.2577 52.225  2.2289 1.286797       3.172565  
1 1 1 15  0   5  o 26.300  0.8763 6.9289  0.4606  7.2666  0.6559  6.6003  0.6470  26.933  1.2176 25.667  1.2605 1.266167       1.752519  
1 1 1 15  0   6  o 28.279  0.9075 8.0103  0.5130  8.3489  0.7378  7.6934  0.7137  28.858  1.2784 27.701  1.2883 1.156519       1.814946  
1 1 1 15  0   7  o 78.652  2.3630 63.136  3.7164  64.047  5.3223  62.270  5.1916  79.196  3.3602 78.108  3.3234 1.088425       4.726068  
1 1 1 15  0   8  o 22.450  1.0692 5.0538  0.4801  5.0538  0.4801  ?       ?       22.450  1.0692 ?       ?      ?              ?         
1 1 1 15  0   9  o 27.505  0.8755 7.5998  0.4815  7.6374  0.6747  7.5607  0.6874  27.576  1.2234 27.434  1.2529 0.1417274      1.751079  
1 1 1 15  0   10 o 13.045  0.9481 1.7072  0.2474  1.7072  0.2474  ?       ?       13.045  0.9481 ?       ?      ?              ?         
1 1 1 15  0   11 o 22.754  0.8659 5.1894  0.3794  5.1277  0.4749  5.2982  0.6309  22.588  1.0511 22.919  1.3764 -0.3314724     1.731818  
1 1 1 15  0   12 o 7.6504  0.7754 0.3360  0.0917  1.3203  0.2292  0.1482  0.1001  11.461  1.0000 3.8401  1.1854 7.620606       1.550879  
1 1 1 15  0   13 o 25.344  1.1919 6.4832  0.6041  6.4832  0.6041  ?       ?       25.344  1.1919 ?       ?      ?              ?         
1 1 1 15  0   14 o 15.204  0.6935 2.3164  0.2097  2.4476  0.3168  2.2141  0.2798  15.581  1.0167 14.828  0.9436 0.7536135      1.387077  
1 1 1 15  0   15 o 9.0474  0.8773 0.9157  0.1396  0.6218  0.2274  1.0932  0.1768  7.6739  1.5359 10.421  0.8481 -2.747072      1.754524  
1 1 1 15  1   0  o 40.461  1.2469 16.407  1.0089  16.533  1.4228  16.279  1.4310  40.618  1.7514 40.303  1.7753 0.3146782      2.493797  
1 1 1 15  1   1  o 62.448  1.8597 39.212  2.3227  39.373  3.2922  39.054  3.2774  62.575  2.6306 62.321  2.6295 0.2536697      3.719439  
1 1 1 15  1   2  o 71.496  2.1290 51.440  3.0399  53.310  4.4469  49.800  4.1650  72.704  3.0582 70.288  2.9628 2.415970       4.258056  
1 1 1 15  1   3  o 45.494  1.9891 20.680  1.7954  19.500  2.3679  22.275  2.7536  43.996  2.6910 46.991  2.9299 -2.994839      3.978152  
1 1 1 15  1   4  o 26.507  1.1231 6.9014  0.5402  7.3918  1.0198  6.7102  0.6369  27.132  1.8793 25.881  1.2305 1.251020       2.246265  
1 1 1 15  1   5  o 69.071  2.0673 48.303  2.8556  48.637  4.0707  47.979  4.0068  69.302  2.9369 68.839  2.9103 0.4625854      4.134636  
1 1 1 15  1   6  o 110.712 3.3874 127.307 7.4851  132.621 11.018  122.753 10.200  112.764 4.8855 108.660 4.6937 4.103958       6.774835  
1 1 1 15  1   7  o 50.577  1.5243 25.805  1.5405  26.718  2.2370  24.982  2.1246  51.421  2.1752 49.732  2.1360 1.689320       3.048636  
1 1 1 15  1   8  o 18.283  0.6892 3.3540  0.2516  3.6122  0.3575  3.1006  0.3540  18.983  0.9416 17.584  1.0067 1.398745       1.378438  
1 1 1 15  1   10 o 49.578  1.5018 25.033  1.4891  25.223  2.1163  24.847  2.0956  49.763  2.1263 49.392  2.1214 0.3709793      3.003633  
1 1 1 15  1   11 o 14.260  0.6993 2.0100  0.1923  2.1654  0.3226  1.9244  0.2394  14.673  1.0994 13.847  0.8645 0.8254795      1.398611  
1 1 1 15  1   12 o 40.626  1.5121 17.131  1.1831  17.575  1.4974  16.394  1.9298  41.498  1.8042 39.755  2.4271 1.742283       3.024276  
1 1 1 15  1   14 o 10.127  0.8998 1.1352  0.1614  0.7992  0.2635  1.3367  0.2041  8.7273  1.5666 11.526  0.8856 -2.798455      1.799575  
1 1 1 15  1   15 o 18.413  0.7042 3.4198  0.2589  3.4869  0.3787  3.3609  0.3547  18.578  1.0193 18.247  0.9719 0.3305321      1.408429  
1 1 1 15  1   16 o 10.267  0.6791 1.0290  0.1276  1.1624  0.2400  0.9764  0.1506  10.692  1.1222 9.8429  0.7651 0.8490992      1.358160  
1 1 1 15  2   0  o 54.160  1.6216 29.399  1.7539  30.610  2.5667  28.338  2.4022  55.201  2.3249 53.119  2.2612 2.081909       3.243146  
1 1 1 15  2   1  o 61.974  1.8502 38.581  2.2903  40.025  3.3459  37.308  3.1417  63.058  2.6530 60.891  2.5797 2.166615       3.700487  
1 1 1 15  2   2  o 35.539  1.1023 12.658  0.7833  12.954  1.1195  12.373  1.0965  35.947  1.5572 35.131  1.5605 0.8161240      2.204547  
1 1 1 15  2   3  o 24.974  0.8341 6.0219  0.4076  7.3739  0.6664  5.2137  0.5152  27.131  1.2280 22.817  1.1290 4.314394       1.668155  
1 1 1 15  2   4  o 13.364  1.8586 2.0215  0.4584  2.4389  0.5743  1.2884  0.7610  15.579  1.8431 11.149  3.2281 4.430207       3.717216  
1 1 1 15  2   5  o 57.949  2.4975 34.305  2.8930  33.804  4.0146  34.845  4.1727  57.525  3.4894 58.373  3.5742 -0.8485374     4.995075  
1 1 1 15  2   6  o 46.116  1.3888 21.427  1.2801  21.093  1.7736  21.791  1.8495  45.745  1.9386 46.487  1.9893 -0.7412415     2.777663  
1 1 1 15  2   7  o 33.012  1.0251 10.892  0.6744  11.763  1.0067  10.183  0.9084  34.199  1.4719 31.825  1.4272 2.374008       2.050195  
1 1 1 15  2   8  o 28.953  1.2781 8.4254  0.7401  8.4254  0.7401  ?       ?       28.953  1.2781 ?       ?      ?              ?         
1 1 1 15  2   9  o 46.193  1.4051 21.660  1.2979  21.516  1.8180  21.809  1.8535  46.042  1.9743 46.345  1.9997 -0.3036423     2.810102  
1 1 1 15  2   10 o 14.024  0.8304 0.0000  0.0000  ?       ?       1.9732  0.2329  ?       ?      14.024  0.8304 ?              ?         
1 1 1 15  2   11 o 32.189  1.4297 0.0000  0.0000  ?       ?       10.482  0.9204  ?       ?      32.189  1.4297 ?              ?         
1 1 1 15  2   12 o 18.221  1.1305 2.8043  0.3026  2.5728  0.3252  4.2977  0.8261  15.985  1.0172 20.456  2.0193 -4.471015      2.261043  
1 1 1 15  2   13 o 4.1918  1.9407 -0.3050 0.3861  -0.3050 0.3861  ?       ?       4.1918  1.9407 ?       ?      ?              ?         
1 1 1 15  2   14 f 9.3272  1.0037 0.0000  0.0000  ?       ?       0.8784  0.1872  ?       ?      9.3272  1.0037 ?              ?         
1 1 1 15  2   17 o 11.942  0.8344 0.0000  0.0000  ?       ?       1.4432  0.1993  ?       ?      11.942  0.8344 ?              ?         
1 1 1 15  3   0  o 54.111  1.9684 29.653  2.0308  30.012  2.5259  28.996  3.4151  54.640  2.3114 53.581  3.1869 1.058830       3.936798  
1 1 1 15  3   1  o 55.097  1.6457 30.382  1.8068  32.231  2.6985  28.879  2.4326  56.601  2.3838 53.592  2.2695 3.008438       3.291366  
1 1 1 15  3   2  o 32.992  1.0259 10.860  0.6738  10.399  0.9032  11.438  1.0119  32.209  1.4021 33.774  1.4980 -1.565025      2.051828  
1 1 1 15  3   3  o 84.428  2.5312 72.622  4.2733  73.495  6.1147  71.790  5.9745  84.914  3.6005 83.942  3.5587 0.9724121      5.062413  
1 1 1 15  3   4  o 58.243  1.7455 34.085  2.0243  36.409  3.0409  32.235  2.7128  59.998  2.5341 56.487  2.4012 3.510853       3.491091  
1 1 1 15  3   5  o 25.723  0.8401 6.5204  0.4274  7.4190  0.6679  5.8973  0.5562  27.195  1.2281 24.251  1.1467 2.943914       1.680233  
1 1 1 15  3   6  o 28.200  1.3868 8.0135  0.7763  7.8847  1.0327  8.1808  1.1771  27.956  1.8470 28.444  2.0692 -0.4880981     2.773607  
1 1 1 15  3   7  f 9.7021  1.2679 1.0968  0.1539  0.8019  0.4361  1.1387  0.1644  8.7428  2.4157 10.661  0.7711 -1.918584      2.535752  
1 1 1 15  3   8  o 31.006  0.9680 9.6662  0.5998  10.078  0.8684  9.2909  0.8294  31.635  1.3726 30.376  1.3653 1.258942       1.935952  
1 1 1 15  3   10 o 16.450  0.6963 2.7200  0.2290  2.6088  0.3227  2.8327  0.3248  16.110  1.0017 16.790  0.9674 -0.6800079     1.392551  
1 1 1 15  3   11 o 25.104  0.8315 6.2966  0.4145  5.8674  0.5477  6.8716  0.6340  24.121  1.1353 26.088  1.2151 -1.966772      1.662959  
1 1 1 15  3   12 o 15.540  0.9428 0.0000  0.0000  ?       ?       2.4315  0.2930  ?       ?      15.540  0.9428 ?              ?         
1 1 1 15  3   13 o 26.829  0.8874 7.2409  0.4736  7.8144  0.7164  6.7958  0.6312  27.755  1.2906 25.903  1.2183 1.852066       1.774787  
1 1 1 15  3   14 o 10.945  1.2701 1.5081  0.2137  0.8431  0.4228  1.7364  0.2477  8.7737  2.3581 13.116  0.9443 -4.342196      2.540185  
1 1 1 15  3   15 o 13.227  0.9135 0.0000  0.0000  ?       ?       1.7701  0.2417  ?       ?      13.227  0.9135 ?              ?         
1 1 1 15  3   17 o 4.0897  1.3456 -0.3180 0.2559  -0.4656 0.3201  -0.0565 0.4259  3.2892  1.5906 4.8902  2.1709 -1.600949      2.691244  
1 1 1 15  4   0  o 62.611  2.3052 39.192  2.6862  41.001  4.8173  38.375  3.2360  63.515  3.7922 61.707  2.6220 1.808029       4.610441  
1 1 1 15  4   1  o 16.947  0.7875 2.8742  0.2668  2.8028  0.3703  2.9512  0.3847  16.728  1.1069 17.165  1.1205 -0.4369488     1.575021  
1 1 1 15  4   2  o 59.039  1.7684 35.190  2.0876  35.789  2.9952  34.623  2.9111  59.524  2.5159 58.554  2.4859 0.9705200      3.536860  
1 1 1 15  4   3  o 109.286 3.3391 124.227 7.2959  126.270 10.483  122.308 10.160  110.123 4.7598 108.449 4.6844 1.674133       6.678234  
1 1 1 15  4   4  f 49.552  1.4871 24.787  1.4738  24.863  2.0842  24.710  2.0843  49.629  2.0998 49.474  2.1064 0.1545410      2.974262  
1 1 1 15  4   5  o 41.696  1.2640 17.528  1.0539  17.800  1.5045  17.265  1.4769  42.013  1.7906 41.379  1.7845 0.6341705      2.527985  
1 1 1 15  4   6  o 27.739  0.8940 7.7338  0.4958  7.8568  0.6963  7.6071  0.7062  27.965  1.2450 27.513  1.2834 0.4519901      1.788013  
1 1 1 15  4   7  o 55.690  1.6856 31.643  1.8767  31.135  2.6109  32.186  2.6993  55.238  2.3633 56.143  2.4040 -0.9051514     3.371105  
1 1 1 15  4   8  o 28.871  1.3672 8.3927  0.7854  9.3668  1.1852  7.6298  1.0488  30.346  1.9528 27.397  1.9141 2.948776       2.734459  
1 1 1 15  4   9  o 17.184  1.2592 3.0193  0.4214  3.0916  0.5418  2.9085  0.6705  17.479  1.5500 16.889  1.9850 0.5893669      2.518494  
1 1 1 15  4   10 o 25.470  0.8309 6.5316  0.4226  6.3204  0.5776  6.7746  0.6198  25.033  1.1537 25.908  1.1961 -0.8755264     1.661877  
1 1 1 15  4   11 o 24.702  0.8267 6.0151  0.4023  7.0210  0.6402  5.3589  0.5171  26.358  1.2145 23.045  1.1218 3.312601       1.653303  
1 1 1 15  4   12 o 17.859  1.0088 0.0000  0.0000  ?       ?       3.2157  0.3603  ?       ?      17.859  1.0088 ?              ?         
1 1 1 15  4   13 f 23.268  0.8058 5.4696  0.3745  5.1742  0.5150  5.8011  0.5456  22.603  1.1393 23.933  1.1399 -1.330019      1.611630  
1 1 1 15  4   15 o 6.2726  1.4999 0.0000  0.0000  ?       ?       0.4234  0.1859  ?       ?      6.2726  1.4999 ?              ?         
1 1 1 15  4   16 o 3.1340  1.4240 0.0000  0.0000  ?       ?       -0.1028 0.1946  ?       ?      3.1340  1.4240 ?              ?         
1 1 1 15  4   17 o 9.8482  1.5266 1.0329  0.3007  1.0329  0.3007  ?       ?       9.8482  1.5266 ?       ?      ?              ?         
1 1 1 15  4   19 o 13.609  0.9299 0.0000  0.0000  ?       ?       1.9064  0.2531  ?       ?      13.609  0.9299 ?              ?         
1 1 1 15  5   0  o 35.243  1.0880 12.466  0.7668  12.570  1.0803  12.360  1.0887  35.393  1.5261 35.094  1.5511 0.2991600      2.175981  
1 1 1 15  5   1  o 22.213  0.7789 4.9325  0.3443  4.8281  0.4625  5.0624  0.5159  21.952  1.0534 22.474  1.1477 -0.5223351     1.557794  
1 1 1 15  5   2  o 86.108  3.2298 77.050  5.2325  77.250  9.0683  76.951  6.4065  85.622  5.2955 86.594  3.6992 -0.9717026     6.459586  
1 1 1 15  5   3  o 31.901  1.3492 10.074  0.8490  9.2054  1.0964  11.376  1.3417  30.227  1.8136 33.576  1.9980 -3.348118      2.698380  
1 1 1 15  5   4  o 40.114  1.4797 16.129  1.1099  15.855  1.3438  16.717  1.9686  39.664  1.6940 40.564  2.4265 -0.8997879     2.959343  
1 1 1 15  5   5  o 22.424  1.0451 5.0453  0.4687  5.0453  0.4687  ?       ?       22.424  1.0451 ?       ?      ?              ?         
1 1 1 15  5   6  o 54.766  1.6545 30.582  1.8114  31.181  2.6083  30.023  2.5175  55.275  2.3594 54.257  2.3200 1.018169       3.308959  
1 1 1 15  5   7  o 13.362  0.8971 1.7919  0.2397  1.7919  0.2397  ?       ?       13.362  0.8971 ?       ?      ?              ?         
1 1 1 15  5   8  o 19.693  0.7067 3.8958  0.2780  3.9239  0.4036  3.8704  0.3835  19.758  1.0214 19.627  0.9770 0.1306992      1.413455  
1 1 1 15  5   9  o 14.662  0.7915 2.2532  0.2229  1.6797  0.3338  2.7146  0.2994  12.891  1.2945 16.432  0.9109 -3.541037      1.582930  
1 1 1 15  5   10 o 21.747  1.0553 4.8896  0.4124  5.0099  0.4898  4.5971  0.7642  22.290  1.0988 21.203  1.8020 1.086231       2.110625  
1 1 1 15  5   11 o 10.047  1.3143 1.2641  0.3302  2.3792  0.4237  -0.4604 0.5269  15.309  1.3839 4.7842  2.2349 10.52485       2.628651  
1 1 1 15  5   12 o 12.417  0.9624 0.0000  0.0000  ?       ?       1.5558  0.2390  ?       ?      12.417  0.9624 ?              ?         
1 1 1 15  5   13 o 8.6360  1.0397 0.7470  0.1655  0.8716  0.2935  0.6889  0.2004  9.0467  1.6851 8.2253  1.2184 0.8214111      2.079488  
1 1 1 15  5   14 o 15.722  1.0017 0.0000  0.0000  ?       ?       2.5110  0.3150  ?       ?      15.722  1.0017 ?              ?         
1 1 1 15  5   15 o 4.4739  1.6601 0.0000  0.0000  ?       ?       0.1695  0.1976  ?       ?      4.4739  1.6601 ?              ?         
1 1 1 15  5   16 o 3.4933  1.5052 0.0000  0.0000  ?       ?       0.0018  0.1909  ?       ?      3.4933  1.5052 ?              ?         
1 1 1 15  5   17 o 5.4081  1.5108 0.2197  0.1727  0.2748  0.5134  0.2127  0.1834  6.1859  2.5557 4.6304  1.6120 1.555474       3.021619  
1 1 1 15  5   18 o 12.265  1.3428 1.5954  0.3294  1.5954  0.3294  ?       ?       12.265  1.3428 ?       ?      ?              ?         
1 1 1 15  6   0  o 48.108  1.4458 23.321  1.3909  23.563  1.9846  23.087  1.9501  48.353  2.0522 47.864  2.0371 0.4885521      2.891556  
1 1 1 15  6   1  o 34.249  1.0675 11.788  0.7311  12.002  1.0330  11.572  1.0349  34.563  1.4944 33.934  1.5248 0.6289864      2.135043  
1 1 1 15  6   2  o 23.256  0.7807 5.4114  0.3627  5.7310  0.5284  5.1269  0.4986  23.903  1.1054 22.608  1.1028 1.294785       1.561367  
1 1 1 15  6   3  o 10.173  0.7782 0.0000  0.0000  ?       ?       1.0366  0.1583  ?       ?      10.173  0.7782 ?              ?         
1 1 1 15  6   4  o 24.173  0.8003 5.7996  0.3834  5.3998  0.5029  6.3541  0.5923  23.194  1.0842 25.151  1.1775 -1.957674      1.600616  
1 1 1 15  6   5  o 38.697  1.6493 15.235  1.2734  14.611  1.7297  15.974  1.8814  37.850  2.2850 39.544  2.3789 -1.694324      3.298570  
1 1 1 15  6   6  o 19.906  0.8842 3.9637  0.3493  4.2034  0.5342  3.7846  0.4616  20.422  1.3078 19.391  1.1904 1.030849       1.768446  
1 1 1 15  6   7  o 16.337  0.6962 2.6773  0.2270  2.9357  0.3280  2.4397  0.3145  17.095  0.9593 15.580  1.0092 1.514507       1.392399  
1 1 1 15  6   9  o 4.8322  1.1365 0.2487  0.1290  -0.2438 0.3529  0.3246  0.1386  4.1064  1.8827 5.5579  1.2735 -1.451464      2.273028  
1 1 1 15  6   12 o 15.605  0.9656 0.0000  0.0000  ?       ?       2.4621  0.3014  ?       ?      15.605  0.9656 ?              ?         
1 1 1 15  6   13 o 21.432  1.2304 4.4673  0.5081  6.5551  0.8544  3.3248  0.6320  25.053  1.7051 17.811  1.7743 7.242081       2.460808  
1 1 1 15  6   14 o 5.4423  1.3424 0.1621  0.1845  0.5640  0.3318  -0.0181 0.2221  7.1704  2.1469 3.7142  1.6121 3.456236       2.684737  
1 1 1 15  6   16 o 11.924  0.8478 1.3455  0.1927  2.0125  0.3397  1.0293  0.2339  13.895  1.2224 9.9529  1.1751 3.942423       1.695614  
1 1 1 15  6   17 o 3.5013  1.5249 0.0000  0.0000  ?       ?       -0.0073 0.2000  ?       ?      3.5013  1.5249 ?              ?         
1 1 1 15  6   18 o 4.9704  1.4826 0.1202  0.1775  0.3069  0.5008  0.0934  0.1898  6.0559  2.5145 3.8849  1.5718 2.171063       2.965297  
1 1 1 15  6   19 o 8.0840  2.8225 0.8955  0.5627  0.8955  0.5627  ?       ?       8.0840  2.8225 ?       ?      ?              ?         
1 1 1 15  7   0  o 43.127  1.3042 18.743  1.1245  19.157  1.6147  18.354  1.5671  43.587  1.8522 42.666  1.8365 0.9203033      2.608320  
1 1 1 15  7   1  f 14.827  0.8455 0.0000  0.0000  ?       ?       2.2026  0.2507  ?       ?      14.827  0.8455 ?              ?         
1 1 1 15  7   2  o 39.199  1.1954 15.493  0.9370  15.740  1.3390  15.257  1.3118  39.504  1.6948 38.894  1.6863 0.6094742      2.390804  
1 1 1 15  7   3  f 21.750  0.7416 4.6797  0.3200  5.3243  0.4918  4.2064  0.4215  23.029  1.0679 20.472  1.0294 2.557121       1.483213  
1 1 1 15  7   4  o 27.543  0.8735 7.5650  0.4779  7.0864  0.6328  8.2001  0.7290  26.544  1.1920 28.542  1.2771 -1.997681      1.746939  
1 1 1 15  7   5  o 15.128  0.8891 2.2973  0.2690  2.2973  0.2690  ?       ?       15.128  0.8891 ?       ?      ?              ?         
1 1 1 15  7   6  o 21.776  0.7448 4.7685  0.3244  4.8381  0.4623  4.7010  0.4552  21.932  1.0540 21.620  1.0527 0.3129292      1.489623  
1 1 1 15  7   7  f 14.972  0.6541 2.2369  0.1945  2.3932  0.2967  2.1191  0.2576  15.424  0.9617 14.520  0.8870 0.9035559      1.308296  
1 1 1 15  7   8  o 14.830  0.8573 2.2050  0.2366  1.2489  0.3137  3.4678  0.3605  11.098  1.4132 18.561  0.9711 -7.462757      1.714682  
1 1 1 15  7   9  o 12.451  0.9735 1.6230  0.2161  1.4611  0.4007  1.6894  0.2566  11.955  1.6760 12.947  0.9908 -0.9923191     1.946929  
1 1 1 15  7   10 o 15.497  1.0785 0.0000  0.0000  ?       ?       2.4284  0.3343  ?       ?      15.497  1.0785 ?              ?         
1 1 1 15  7   12 o 13.287  0.7682 1.7389  0.2003  2.1097  0.3238  1.5090  0.2549  14.390  1.1251 12.185  1.0461 2.204519       1.536313  
1 1 1 15  7   15 o 13.181  1.9042 0.0000  0.0000  ?       ?       1.9234  0.5020  ?       ?      13.181  1.9042 ?              ?         
1 1 1 15  7   16 o 6.8157  1.6789 0.5222  0.2792  0.4392  0.3674  0.6357  0.4295  6.3323  2.2736 7.2991  2.4708 -0.9668646     3.357717  
1 1 1 15  7   17 o 4.3506  1.8898 0.0266  0.3057  0.0266  0.3057  ?       ?       4.3506  1.8898 ?       ?      ?              ?         
1 1 1 15  7   18 f 11.279  1.4946 1.5164  0.2341  1.4788  0.5973  1.5232  0.2545  10.472  2.7976 12.086  1.0527 -1.614274      2.989136  
1 1 1 15  8   0  o 36.896  1.5878 13.716  1.1716  13.716  1.1716  ?       ?       36.896  1.5878 ?       ?      ?              ?         
1 1 1 15  8   1  o 39.452  1.1969 15.703  0.9440  16.065  1.3605  15.366  1.3109  39.888  1.7053 39.016  1.6799 0.8718109      2.393786  
1 1 1 15  8   2  o 22.768  0.7707 5.1102  0.3474  5.9383  0.5397  4.5242  0.4540  24.312  1.1100 21.224  1.0696 3.087708       1.541482  
1 1 1 15  8   3  o 42.690  1.2949 18.493  1.1055  18.374  1.5501  18.617  1.5770  42.553  1.8214 42.827  1.8411 -0.2740288     2.589869  
1 1 1 15  8   4  o 24.040  0.7910 5.8123  0.3802  5.7626  0.5296  5.8651  0.5460  23.935  1.1064 24.144  1.1307 -0.2088051     1.581950  
1 1 1 15  8   5  o 17.900  0.7094 3.1431  0.2498  3.6635  0.3998  2.8100  0.3199  19.081  1.0478 16.720  0.9566 2.361073       1.418786  
1 1 1 15  8   6  o 26.741  0.8614 7.2148  0.4605  7.4225  0.6637  7.0219  0.6395  27.111  1.2240 26.372  1.2125 0.7393265      1.722860  
1 1 1 15  8   7  o 19.333  0.9735 0.0000  0.0000  ?       ?       3.7633  0.3764  ?       ?      19.333  0.9735 ?              ?         
1 1 1 15  8   8  o 7.7020  1.0135 0.9270  0.1667  -0.2230 0.3363  1.3014  0.1919  4.0281  1.8432 11.376  0.8435 -7.347742      2.027030  
1 1 1 15  8   9  o 17.029  0.9571 0.0000  0.0000  ?       ?       2.9255  0.3260  ?       ?      17.029  0.9571 ?              ?         
1 1 1 15  8   11 o 19.202  1.0000 3.8632  0.3438  3.6402  0.6397  3.9538  0.4077  18.677  1.7126 19.728  1.0332 -1.051620      2.000087  
1 1 1 15  8   12 o 10.098  1.3258 0.0000  0.0000  ?       ?       1.0488  0.2678  ?       ?      10.098  1.3258 ?              ?         
1 1 1 15  8   13 o 9.5414  1.5601 0.0000  0.0000  ?       ?       0.9609  0.2977  ?       ?      9.5414  1.5601 ?              ?         
1 1 1 15  8   14 o 8.5951  1.4103 0.0000  0.0000  ?       ?       0.7818  0.2424  ?       ?      8.5951  1.4103 ?              ?         
1 1 1 15  8   15 o 7.8220  1.9308 0.7033  0.3006  0.7033  0.3006  ?       ?       7.8220  1.9308 ?       ?      ?              ?         
1 1 1 15  8   16 o 6.5675  1.2899 0.3886  0.1849  0.8804  0.3235  0.1500  0.2253  8.7258  1.9061 4.4092  1.7385 4.316545       2.579784  
1 1 1 15  8   17 o 4.8573  1.9855 0.1683  0.3064  0.1683  0.3064  ?       ?       4.8573  1.9855 ?       ?      ?              ?         
1 1 1 15  8   18 o 3.8991  1.8799 0.0000  0.0000  ?       ?       -0.4566 0.4369  ?       ?      3.8991  1.8799 ?              ?         
1 1 1 15  9   0  o 20.362  1.2035 4.0905  0.4787  3.7524  0.6049  4.6568  0.7829  19.281  1.5687 21.444  1.8255 -2.162914      2.406951  
1 1 1 15  9   1  o 25.379  1.0610 5.7631  0.4477  7.9000  1.0157  5.2478  0.4988  27.908  1.8198 22.849  1.0914 5.058804       2.121985  
1 1 1 15  9   2  o 24.444  0.7932 6.0111  0.3878  6.0601  0.5499  5.9626  0.5469  24.544  1.1202 24.345  1.1232 0.1986599      1.586344  
1 1 1 15  9   3  o 2.9791  0.9123 -0.0147 0.0982  -0.1148 0.1768  0.0300  0.1181  2.9563  1.3470 3.0019  1.2308 -0.4562616E-01 1.824624  
1 1 1 15  9   4  o 37.744  1.1615 14.486  0.8766  14.335  1.2252  14.644  1.2547  37.547  1.6315 37.940  1.6535 -0.3932190     2.322937  
1 1 1 15  9   5  o 31.632  0.9871 10.130  0.6242  9.9734  0.8676  10.299  0.8987  31.382  1.3823 31.882  1.4094 -0.4997482     1.974173  
1 1 1 15  9   6  o 7.9866  1.0036 0.0000  0.0000  ?       ?       0.6429  0.1603  ?       ?      7.9866  1.0036 ?              ?         
1 1 1 15  9   7  o 14.065  0.6959 1.9725  0.1914  2.0940  0.3084  1.8964  0.2442  14.404  1.0707 13.727  0.8894 0.6770296      1.391858  
1 1 1 15  9   8  o 20.779  0.9452 4.0911  0.3445  5.0392  0.7065  3.7953  0.3946  22.175  1.5930 19.384  1.0179 2.791191       1.890435  
1 1 1 15  9   9  o 12.382  0.9335 0.0000  0.0000  ?       ?       1.5492  0.2312  ?       ?      12.382  0.9335 ?              ?         
1 1 1 15  9   10 o 13.357  0.8191 1.8365  0.2158  1.7055  0.3262  1.9384  0.2878  12.905  1.2640 13.810  1.0421 -0.9051189     1.638221  
1 1 1 15  9   11 o 4.2170  1.1431 0.0456  0.1672  -0.4199 0.2856  0.2886  0.2063  3.1396  1.5153 5.2945  1.7118 -2.154873      2.286105  
1 1 1 15  9   12 o 5.6383  1.7849 0.0000  0.0000  ?       ?       0.3413  0.2252  ?       ?      5.6383  1.7849 ?              ?         
1 1 1 15  9   13 o 4.0345  1.7130 0.0000  0.0000  ?       ?       0.0421  0.2409  ?       ?      4.0345  1.7130 ?              ?         
1 1 1 15  9   14 o 5.5044  1.8354 0.0000  0.0000  ?       ?       0.3254  0.2370  ?       ?      5.5044  1.8354 ?              ?         
1 1 1 15  9   15 o 11.461  1.5606 1.7707  0.2622  1.1844  0.6097  1.9037  0.2905  9.3833  2.9312 13.538  1.0727 -4.154979      3.121293  
1 1 1 15  9   16 o 29.390  2.0780 0.0000  0.0000  ?       ?       10.053  1.2215  ?       ?      29.390  2.0780 ?              ?         
1 1 1 15  9   17 o 3.6803  1.7227 -0.1992 0.3156  -0.1992 0.3156  ?       ?       3.6803  1.7227 ?       ?      ?              ?         
1 1 1 15  9   18 o 4.5839  2.2574 -0.8173 0.7194  -0.8173 0.7194  ?       ?       4.5839  2.2574 ?       ?      ?              ?         
1 1 1 15  10  0  o 13.304  0.6220 1.7701  0.1650  1.5842  0.2266  1.9797  0.2407  12.562  0.9020 14.046  0.8567 -1.483687      1.244007  
1 1 1 15  10  1  o 21.435  0.7383 4.6098  0.3161  4.8306  0.4608  4.4135  0.4345  21.918  1.0512 20.952  1.0370 0.9660664      1.476582  
1 1 1 15  10  2  o 12.332  0.9944 1.5300  0.2453  1.5300  0.2453  ?       ?       12.332  0.9944 ?       ?      ?              ?         
1 1 1 15  10  3  o 33.866  1.3408 11.335  0.8127  10.857  0.9475  12.667  1.5805  32.725  1.4477 35.008  2.2573 -2.282646      2.681699  
1 1 1 15  10  4  o 13.570  1.3777 1.8511  0.3379  3.1134  0.5326  1.0004  0.4372  17.502  1.5214 9.6383  2.2973 7.864190       2.755415  
1 1 1 15  10  5  o 11.313  1.5789 1.3054  0.3572  1.3054  0.3572  ?       ?       11.313  1.5789 ?       ?      ?              ?         
1 1 1 15  10  6  o 21.680  0.9373 4.8745  0.3856  4.4365  0.6411  5.1229  0.4827  20.843  1.5379 22.518  1.0719 -1.675135      1.874562  
1 1 1 15  10  7  o 14.699  0.9082 0.0000  0.0000  ?       ?       2.1786  0.2670  ?       ?      14.699  0.9082 ?              ?         
1 1 1 15  10  8  o 2.1271  1.0580 0.0000  0.0000  ?       ?       -0.4369 0.1763  ?       ?      2.1271  1.0580 ?              ?         
1 1 1 15  10  9  o 22.059  1.0789 0.0000  0.0000  ?       ?       4.9541  0.4760  ?       ?      22.059  1.0789 ?              ?         
1 1 1 15  10  11 o 5.2421  1.7838 0.0000  0.0000  ?       ?       0.2817  0.2239  ?       ?      5.2421  1.7838 ?              ?         
1 1 1 15  10  12 o 6.1789  2.1652 0.4154  0.3314  0.4154  0.3314  ?       ?       6.1789  2.1652 ?       ?      ?              ?         
1 1 1 15  10  13 o 2.8938  1.4381 -0.7268 0.3222  -0.7268 0.3222  ?       ?       2.8938  1.4381 ?       ?      ?              ?         
1 1 1 15  10  14 o 17.798  0.8366 3.1921  0.2867  3.7826  0.4899  2.8846  0.3535  18.924  1.2943 16.673  1.0602 2.251759       1.673126  
1 1 1 15  10  15 f 9.9097  1.0908 1.0043  0.2067  1.3105  0.3628  0.8571  0.2516  10.890  1.6659 8.9292  1.4087 1.961022       2.181657  
1 1 1 15  10  16 f 7.4780  2.1635 0.7050  0.3420  0.7050  0.3420  ?       ?       7.4780  2.1635 ?       ?      ?              ?         
1 1 1 15  10  17 o 7.7053  1.3013 0.7654  0.2092  0.4521  0.3357  0.9642  0.2674  6.0674  2.1738 9.3433  1.4312 -3.275949      2.602636  
1 1 1 15  10  18 o 7.7656  2.5720 0.0000  0.0000  ?       ?       0.8665  0.4654  ?       ?      7.7656  2.5720 ?              ?         
1 1 1 15  11  0  o 34.724  1.0807 12.155  0.7476  13.118  1.1192  11.379  1.0046  35.949  1.5566 33.499  1.4994 2.449848       2.161328  
1 1 1 15  11  2  o 13.244  0.6412 1.7646  0.1686  1.4912  0.2341  2.0591  0.2429  12.173  0.9615 14.314  0.8485 -2.141374      1.282375  
1 1 1 15  11  3  o 16.768  0.6478 2.7648  0.2139  3.2040  0.3410  2.4800  0.2746  17.835  0.9560 15.700  0.8744 2.134552       1.295569  
1 1 1 15  11  4  o 8.9377  0.8852 0.0000  0.0000  ?       ?       0.8039  0.1582  ?       ?      8.9377  0.8852 ?              ?         
1 1 1 15  11  5  o 9.9794  0.7486 1.0122  0.1439  0.9858  0.2362  1.0278  0.1814  9.8604  1.1978 10.098  0.8982 -0.2379742     1.497181  
1 1 1 15  11  6  o 12.906  0.9668 0.0000  0.0000  ?       ?       1.6828  0.2496  ?       ?      12.906  0.9668 ?              ?         
1 1 1 15  11  8  o 17.997  0.7505 3.2090  0.2649  3.7480  0.4288  2.8763  0.3369  19.168  1.1184 16.825  1.0012 2.343306       1.501049  
1 1 1 15  11  9  o 14.238  1.1601 2.0738  0.3304  2.0738  0.3304  ?       ?       14.238  1.1601 ?       ?      ?              ?         
1 1 1 15  11  10 o 4.3231  2.0257 0.0000  0.0000  ?       ?       -0.3352 0.4403  ?       ?      4.3231  2.0257 ?              ?         
1 1 1 15  11  11 o 7.0412  1.5979 0.5518  0.2835  0.8826  0.3902  0.1818  0.4127  8.6165  2.2426 5.4659  2.2768 3.150564       3.195854  
1 1 1 15  11  12 o 11.442  1.3306 1.4448  0.2950  1.2005  0.3973  1.7451  0.4405  10.232  2.0130 12.653  1.7407 -2.421233      2.661257  
1 1 1 15  11  13 o 11.573  1.0761 1.5222  0.2282  1.1141  0.3478  1.8307  0.3024  9.9031  1.8244 13.243  1.1415 -3.339984      2.152107  
1 1 1 15  11  14 o 10.985  1.2422 0.0000  0.0000  ?       ?       1.2772  0.2729  ?       ?      10.985  1.2422 ?              ?         
1 1 1 15  11  15 o 6.0227  1.4203 0.4421  0.2064  0.2863  0.3442  0.5297  0.2580  5.3997  2.1423 6.6457  1.8655 -1.246014      2.840687  
1 1 1 15  11  16 o 4.4788  1.8235 0.0000  0.0000  ?       ?       0.1541  0.2574  ?       ?      4.4788  1.8235 ?              ?         
1 1 1 15  11  17 o 7.2193  1.2202 0.6904  0.2168  0.0733  0.3483  1.0802  0.2769  4.5568  1.9983 9.8818  1.4010 -5.324970      2.440475  
1 1 1 15  12  0  f 10.111  0.8379 1.1098  0.1568  0.7622  0.2476  1.3424  0.2026  8.6680  1.4283 11.555  0.8765 -2.886694      1.675756  
1 1 1 15  12  1  o 28.038  1.2313 7.7292  0.6673  9.3184  1.1319  6.8827  0.8261  30.103  1.8801 25.973  1.5904 4.129919       2.462503  
1 1 1 15  12  2  o 8.7013  0.9911 0.8025  0.1495  0.7347  0.2775  0.8302  0.1775  8.3259  1.7244 9.0768  0.9777 -0.7508965     1.982273  
1 1 1 15  12  3  o 20.948  0.8513 4.4019  0.3453  4.2676  0.4337  4.6342  0.5705  20.550  1.0552 21.347  1.3362 -0.7970066     1.702650  
1 1 1 15  12  4  o 5.6368  0.9546 0.1927  0.1313  0.7009  0.2275  -0.0609 0.1607  8.2925  1.3719 2.9811  1.3278 5.311407       1.909214  
1 1 1 15  12  5  o 6.5590  1.7645 0.4623  0.2366  0.4623  0.2366  ?       ?       6.5590  1.7645 ?       ?      ?              ?         
1 1 1 15  12  6  o 10.643  0.8165 1.1720  0.1663  1.0948  0.2736  1.2172  0.2093  10.328  1.3246 10.958  0.9552 -0.6296988     1.633036  
1 1 1 15  12  7  o 6.1057  1.5934 0.0000  0.0000  ?       ?       0.4023  0.1966  ?       ?      6.1057  1.5934 ?              ?         
1 1 1 15  12  8  o 4.7839  1.2776 0.1535  0.1665  0.3139  0.2730  0.0586  0.2101  5.6236  1.9657 3.9443  1.6326 1.679234       2.555233  
1 1 1 15  12  9  o 6.9751  1.2350 0.4672  0.1748  0.8805  0.3006  0.2560  0.2149  8.9159  1.7478 5.0343  1.7454 3.881572       2.470078  
1 1 1 15  12  10 o 6.0284  1.8427 0.0000  0.0000  ?       ?       0.4056  0.2427  ?       ?      6.0284  1.8427 ?              ?         
1 1 1 15  12  11 o 3.8107  1.2008 -0.0807 0.1833  0.0477  0.2886  -0.1676 0.2374  4.3510  1.8619 3.2704  1.5170 1.080600       2.401644  
1 1 1 15  12  12 o 8.5410  1.2860 0.8361  0.2103  0.7765  0.3436  0.8718  0.2660  8.0730  2.1063 9.0091  1.4760 -0.9360151     2.572005  
1 1 1 15  12  14 f 2.6134  0.9279 -0.7357 0.2051  -1.0446 0.3544  -0.5800 0.2516  2.7084  1.3679 2.5183  1.2541 0.1900756      1.855798  
1 1 1 15  12  15 o 6.8917  1.6630 0.6242  0.2865  0.7964  0.3877  0.4171  0.4251  7.7651  2.3201 6.0183  2.3831 1.746814       3.325967  
1 1 1 15  12  16 o 3.7525  1.2951 -0.5664 0.3159  -0.4615 0.4524  -0.6663 0.4414  3.9204  1.8950 3.5846  1.7657 0.3358173      2.590143  
1 1 1 15  13  0  o 18.561  0.7012 3.4717  0.2602  3.3784  0.3637  3.5697  0.3726  18.306  0.9933 18.817  0.9900 -0.5114059     1.402400  
1 1 1 15  13  1  o 21.034  1.0295 4.4693  0.4331  4.4693  0.4331  ?       ?       21.034  1.0295 ?       ?      ?              ?         
1 1 1 15  13  2  f 19.109  0.6979 3.6831  0.2666  3.5282  0.3698  3.8508  0.3846  18.691  0.9892 19.528  0.9849 -0.8366947     1.395892  
1 1 1 15  13  3  o 15.691  0.8889 0.0000  0.0000  ?       ?       2.4855  0.2789  ?       ?      15.691  0.8889 ?              ?         
1 1 1 15  13  4  o 5.7502  0.9217 0.3719  0.1407  -0.1893 0.2331  0.6937  0.1765  3.2380  1.5024 8.2625  1.0680 -5.024509      1.843305  
1 1 1 15  13  6  o 7.2686  0.9936 0.7745  0.2138  -1.3320 0.4880  1.2748  0.2378  3.3514  1.6791 11.186  1.0630 -7.834496      1.987284  
1 1 1 15  13  7  o 3.8055  1.2425 -0.1118 0.1922  -1.0206 0.5362  0.0221  0.2059  3.8902  1.9165 3.7207  1.5817 0.1694977      2.484913  
1 1 1 15  13  8  o 5.3033  1.6220 -0.0048 0.3228  0.3013  0.4894  -0.2404 0.4295  6.1741  2.5142 4.4325  2.0500 1.741652       3.244038  
1 1 1 15  13  9  o 4.3332  2.1342 -1.1319 0.6562  -1.1319 0.6562  ?       ?       4.3332  2.1342 ?       ?      ?              ?         
1 1 1 15  13  10 o 9.1190  1.6049 0.6420  0.2566  1.9121  0.6035  0.3617  0.2835  12.474  2.5072 5.7644  2.0043 6.709318       3.209844  
1 1 1 15  13  11 o 6.4196  1.4442 0.4635  0.2912  -0.9351 0.6241  0.8528  0.3292  4.3047  2.1143 8.5346  1.9678 -4.229950      2.888349  
1 1 1 15  13  12 o 13.459  1.5181 0.0000  0.0000  ?       ?       1.9710  0.4086  ?       ?      13.459  1.5181 ?              ?         
1 1 1 15  13  13 o 6.7763  1.2572 0.3731  0.2542  -0.4304 0.3562  1.2070  0.3629  3.4755  1.6803 10.077  1.8706 -6.601717      2.514470  
1 1 1 15  13  14 o 5.6291  1.9310 0.0000  0.0000  ?       ?       0.3778  0.2624  ?       ?      5.6291  1.9310 ?              ?         
1 1 1 15  13  15 o 3.4040  1.5919 0.0000  0.0000  ?       ?       -0.1682 0.2683  ?       ?      3.4040  1.5919 ?              ?         
1 1 1 15  14  0  o 14.982  0.8857 0.0000  0.0000  ?       ?       2.2633  0.2654  ?       ?      14.982  0.8857 ?              ?         
1 1 1 15  14  1  o 19.166  0.7055 3.6924  0.2695  3.3478  0.3644  4.1085  0.4004  18.185  1.0018 20.147  0.9937 -1.962439      1.411099  
1 1 1 15  14  2  o 8.7960  1.3591 0.7939  0.2391  0.7939  0.2391  ?       ?       8.7960  1.3591 ?       ?      ?              ?         
1 1 1 15  14  3  o 10.579  1.0231 0.0000  0.0000  ?       ?       1.1379  0.2165  ?       ?      10.579  1.0231 ?              ?         
1 1 1 15  14  5  o 12.460  1.0267 0.0000  0.0000  ?       ?       1.5849  0.2558  ?       ?      12.460  1.0267 ?              ?         
1 1 1 15  14  6  o 6.7380  1.3023 0.3428  0.1688  0.9359  0.3581  0.1734  0.1914  9.0595  2.0276 4.4165  1.6348 4.643001       2.604502  
1 1 1 15  14  7  f 14.580  1.0105 0.0000  0.0000  ?       ?       2.1897  0.2947  ?       ?      14.580  1.0105 ?              ?         
1 1 1 15  14  9  o 5.7621  1.3204 0.3756  0.1887  0.1334  0.3079  0.5212  0.2387  4.7696  1.9755 6.7546  1.7525 -1.985008      2.640806  
1 1 1 15  14  10 o 6.1620  2.1778 0.4310  0.3359  0.4310  0.3359  ?       ?       6.1620  2.1778 ?       ?      ?              ?         
1 1 1 15  14  11 o 4.9087  1.3803 0.0731  0.2095  0.4628  0.3565  -0.1324 0.2589  6.3087  2.2422 3.5088  1.6104 2.799884       2.760620  
1 1 1 15  14  13 o 5.5834  1.3459 0.3759  0.2038  0.0425  0.3505  0.5461  0.2505  4.4771  1.9807 6.6897  1.8229 -2.212607      2.691879  
1 1 1 15  15  0  o 18.198  0.9049 3.3808  0.3033  3.4240  0.5490  3.3618  0.3639  18.197  1.5085 18.200  0.9998 -0.2742767E-02 1.809795  
1 1 1 15  15  1  o 20.365  0.7612 4.2197  0.3099  4.0576  0.4295  4.3957  0.4475  19.958  1.0760 20.773  1.0771 -0.8145466     1.522425  
1 1 1 15  15  2  o 5.3089  1.6030 0.0000  0.0000  ?       ?       0.2973  0.1844  ?       ?      5.3089  1.6030 ?              ?         
1 1 1 15  15  3  o 7.9118  1.0501 0.7466  0.1727  0.1219  0.2515  1.3036  0.2375  4.5254  1.8183 11.298  1.0511 -6.772848      2.100211  
1 1 1 15  15  4  o 10.497  0.8800 1.0499  0.1768  1.5989  0.3028  0.7659  0.2177  12.415  1.2194 8.5792  1.2690 3.835324       1.759949  
1 1 1 15  15  5  o 13.264  1.0103 0.0000  0.0000  ?       ?       1.8114  0.2680  ?       ?      13.264  1.0103 ?              ?         
1 1 1 15  15  6  o 16.488  0.7734 2.6882  0.2465  3.2675  0.4184  2.3802  0.3050  17.750  1.1785 15.225  1.0017 2.524798       1.546727  
1 1 1 15  15  7  o 9.1762  1.4096 0.0000  0.0000  ?       ?       0.8965  0.2587  ?       ?      9.1762  1.4096 ?              ?         
1 1 1 15  15  8  f 14.815  0.8615 2.3086  0.2489  2.2926  0.3968  2.3190  0.3197  14.691  1.3505 14.939  1.0699 -0.2479305     1.722920  
1 1 1 15  15  9  o 3.7368  1.7325 -0.1835 0.3092  -0.1835 0.3092  ?       ?       3.7368  1.7325 ?       ?      ?              ?         
1 1 1 15  15  10 o 5.9132  1.2507 0.3449  0.2169  -0.2680 0.3401  0.7653  0.2816  3.7215  1.7517 8.1048  1.7856 -4.383263      2.501390  
1 1 1 15  15  11 o 17.104  1.1300 0.0000  0.0000  ?       ?       3.0796  0.3866  ?       ?      17.104  1.1300 ?              ?         
1 1 1 15  15  12 o 4.3316  1.3389 0.0265  0.2114  0.1892  0.3552  -0.0627 0.2631  4.9858  2.0966 3.6774  1.6657 1.308399       2.677701  
1 1 1 15  16  1  o 8.3830  1.2281 0.0000  0.0000  ?       ?       0.7248  0.2059  ?       ?      8.3830  1.2281 ?              ?         
1 1 1 15  16  2  o 12.770  1.0102 0.0000  0.0000  ?       ?       1.6729  0.2580  ?       ?      12.770  1.0102 ?              ?         
1 1 1 15  16  3  o 7.6928  1.5228 0.0000  0.0000  ?       ?       0.6492  0.2260  ?       ?      7.6928  1.5228 ?              ?         
1 1 1 15  16  4  o 5.2869  1.9895 0.2570  0.2858  0.2570  0.2858  ?       ?       5.2869  1.9895 ?       ?      ?              ?         
1 1 1 15  16  5  o 6.1578  1.1370 0.4418  0.1888  -0.1752 0.3297  0.7431  0.2303  3.9380  1.8115 8.3775  1.3747 -4.439524      2.274040  
1 1 1 15  16  6  o 4.8051  1.8428 0.0000  0.0000  ?       ?       0.2041  0.2490  ?       ?      4.8051  1.8428 ?              ?         
1 1 1 15  16  9  o 3.0574  1.5457 0.0000  0.0000  ?       ?       -1.3610 0.4656  ?       ?      3.0574  1.5457 ?              ?         
1 1 1 15  16  10 o 7.2906  1.6546 0.6453  0.2808  0.3973  0.3639  1.0101  0.4414  5.8839  2.2362 8.6973  2.4394 -2.813436      3.309258  
1 1 1 15  16  11 o 7.5553  1.4439 0.4331  0.3119  -0.3959 0.4052  1.6386  0.4886  3.7941  1.8247 11.317  2.2384 -7.522427      2.887858  
1 1 1 15  17  0  o 5.2073  1.7511 0.0000  0.0000  ?       ?       0.2830  0.2157  ?       ?      5.2073  1.7511 ?              ?         
1 1 1 15  17  1  o 6.4124  1.0253 0.4590  0.1691  -0.1012 0.2580  0.8805  0.2238  3.6407  1.6493 9.1842  1.2185 -5.543447      2.050600  
1 1 1 15  17  3  o 4.2336  1.8194 0.0343  0.2776  0.0343  0.2776  ?       ?       4.2336  1.8194 ?       ?      ?              ?         
1 1 1 15  17  4  o 4.9870  1.3488 0.2102  0.1837  0.3109  0.2981  0.1486  0.2332  5.5261  2.0411 4.4478  1.7638 1.078247       2.697614  
1 1 1 15  17  5  o 2.5445  1.2639 0.0000  0.0000  ?       ?       -0.5559 0.2476  ?       ?      2.5445  1.2639 ?              ?         
1 1 1 15  17  6  o 11.864  1.5764 1.5406  0.3740  1.5406  0.3740  ?       ?       11.864  1.5764 ?       ?      ?              ?         
1 1 1 15  17  7  o 2.7382  1.3633 -0.6727 0.2964  -0.6727 0.2964  ?       ?       2.7382  1.3633 ?       ?      ?              ?         
1 1 1 15  17  8  o 2.8318  1.3946 0.0000  0.0000  ?       ?       -0.5353 0.2824  ?       ?      2.8318  1.3946 ?              ?         
1 1 1 15  17  9  o 8.1277  1.1060 0.8202  0.2290  -0.1388 0.3360  1.6530  0.3131  3.9161  1.8120 12.339  1.2686 -8.423285      2.211919  
1 1 1 15  18  0  o 10.967  0.8501 1.1815  0.1811  1.6130  0.3011  0.9367  0.2268  12.445  1.2095 9.4883  1.1949 2.956746       1.700241  
1 1 1 15  18  1  o 12.673  0.8493 1.7137  0.2103  1.3658  0.3058  2.0259  0.2897  11.355  1.3465 13.990  1.0353 -2.635334      1.698531  
1 1 1 15  18  2  o 8.3146  1.7817 0.7878  0.2877  0.7878  0.2877  ?       ?       8.3146  1.7817 ?       ?      ?              ?         
1 1 1 15  18  3  o 10.402  0.9769 1.0952  0.1978  1.4839  0.3265  0.8699  0.2486  11.781  1.3857 9.0238  1.3773 2.757059       1.953743  
1 1 1 15  18  4  o 5.2723  1.4562 0.2333  0.2113  0.3706  0.3689  0.1661  0.2578  5.9195  2.2510 4.6251  1.8482 1.294452       2.912499  
1 1 1 15  18  6  o 3.5226  1.6594 -0.2482 0.3064  -0.2482 0.3064  ?       ?       3.5226  1.6594 ?       ?      ?              ?         
1 1 1 15  18  7  o 3.3155  1.1195 -0.2997 0.2061  -0.2017 0.3113  -0.3762 0.2751  3.6219  1.6982 3.0091  1.4593 0.6127944      2.239083  
1 1 1 15  18  8  o 3.8063  1.7134 0.0000  0.0000  ?       ?       -0.0434 0.2742  ?       ?      3.8063  1.7134 ?              ?         
1 1 1 15  19  0  o 2.8233  1.3650 0.0000  0.0000  ?       ?       -0.3377 0.2352  ?       ?      2.8233  1.3650 ?              ?         
1 1 1 15  19  1  o 6.5421  2.0433 0.5053  0.2963  0.5053  0.2963  ?       ?       6.5421  2.0433 ?       ?      ?              ?         
1 1 1 15  19  2  o 13.741  1.2315 1.9975  0.3384  1.9975  0.3384  ?       ?       13.741  1.2315 ?       ?      ?              ?         
1 1 1 15  19  3  o 5.8201  1.1604 0.3269  0.1962  -0.2596 0.3010  0.7601  0.2587  3.4774  1.6401 8.1629  1.6421 -4.685429      2.320864  
1 1 1 15  20  0  o 9.6201  1.4980 0.9515  0.3059  0.3752  0.3786  2.0339  0.5189  5.9387  2.2740 13.301  1.9506 -7.362815      2.996038  
1 1 1 15  20  1  o 5.8066  1.5913 0.3400  0.2891  0.5818  0.3735  -0.0214 0.4566  6.7648  2.3042 4.8485  2.1953 1.916324       3.182558  
1 1 1 15  20  2  o 4.9467  1.4444 -0.0605 0.2909  0.4843  0.3789  -0.8431 0.4541  6.3804  2.3070 3.5129  1.7385 2.867483       2.888720  
1 1 1 15  20  3  o 8.1038  1.6569 0.7776  0.2977  0.4060  0.3730  1.4304  0.4943  5.8679  2.2541 10.340  2.4290 -4.471751      3.313760  
1 1 1 15  20  4  o 5.1168  1.5627 0.1407  0.2940  -0.0057 0.3965  0.3194  0.4382  4.5667  2.0578 5.6669  2.3524 -1.100206      3.125474  
1 1 1 15  21  1  o 6.9297  2.0794 0.6126  0.3110  0.6126  0.3110  ?       ?       6.9297  2.0794 ?       ?      ?              ?         
1 1 1 15  21  2  o 9.1221  1.6326 0.0000  0.0000  ?       ?       0.9670  0.2871  ?       ?      9.1221  1.6326 ?              ?         
1 1 1 16  -32 0  o 6.8674  1.1993 0.5595  0.2698  -0.8834 0.4977  1.1602  0.3211  3.6215  1.7980 10.113  1.5875 -6.491852      2.398523  
1 1 1 16  -32 1  o 18.665  1.2926 3.9120  0.4648  2.7487  0.6000  5.6572  0.7349  15.087  1.9885 22.244  1.6519 -7.157714      2.585155  
1 1 1 16  -32 2  o 9.7042  1.1321 1.0602  0.2136  1.2366  0.3259  0.9274  0.2829  10.479  1.5552 8.9295  1.6455 1.549470       2.264134  
1 1 1 16  -32 3  o 11.717  0.9405 1.3723  0.2108  2.0837  0.3628  1.0097  0.2590  13.830  1.3116 9.6046  1.3482 4.224890       1.880902  
1 1 1 16  -32 4  o 10.984  1.0262 1.2055  0.2079  1.9796  0.3648  0.8333  0.2530  13.440  1.3573 8.5276  1.5396 4.912356       2.052428  
1 1 1 16  -32 5  o 2.5366  1.2803 -0.9045 0.3089  -0.9045 0.3089  ?       ?       2.5366  1.2803 ?       ?      ?              ?         
1 1 1 16  -32 6  o 8.0263  1.5936 0.0000  0.0000  ?       ?       0.7473  0.2467  ?       ?      8.0263  1.5936 ?              ?         
1 1 1 16  -32 7  o 11.450  1.2914 0.0000  0.0000  ?       ?       1.4286  0.2957  ?       ?      11.450  1.2914 ?              ?         
1 1 1 16  -31 0  o 16.822  1.2786 0.0000  0.0000  ?       ?       3.0210  0.4302  ?       ?      16.822  1.2786 ?              ?         
1 1 1 16  -31 2  o 3.8964  1.7657 0.0000  0.0000  ?       ?       -0.0773 0.2959  ?       ?      3.8964  1.7657 ?              ?         
1 1 1 16  -31 3  o 17.936  1.2330 3.4339  0.4423  3.4339  0.4423  ?       ?       17.936  1.2330 ?       ?      ?              ?         
1 1 1 16  -31 4  o 9.7909  2.2455 1.2005  0.4306  1.2005  0.4306  ?       ?       9.7909  2.2455 ?       ?      ?              ?         
1 1 1 16  -31 5  o 8.7269  1.9207 1.1302  0.3616  1.2118  0.3899  0.6282  0.9673  10.071  2.0071 7.3832  3.2754 2.687514       3.841399  
1 1 1 16  -31 6  o 5.7254  2.7769 0.0000  0.0000  ?       ?       -0.6954 0.9964  ?       ?      5.7254  2.7769 ?              ?         
1 1 1 16  -31 8  o 6.2058  1.7959 0.0000  0.0000  ?       ?       0.4597  0.2356  ?       ?      6.2058  1.7959 ?              ?         
1 1 1 16  -31 9  o 7.0964  1.3063 0.6009  0.1854  0.7257  0.2909  0.5156  0.2406  7.6742  1.9023 6.5186  1.7909 1.155540       2.612690  
1 1 1 16  -31 10 o 6.1166  1.7952 0.0000  0.0000  ?       ?       0.4514  0.2338  ?       ?      6.1166  1.7952 ?              ?         
1 1 1 16  -31 11 o 12.764  1.2827 1.9517  0.2937  1.1335  0.4068  2.8431  0.4246  9.3843  2.2027 16.145  1.3150 -6.760181      2.565411  
1 1 1 16  -30 0  o 7.0214  2.3146 0.6053  0.3769  0.6053  0.3769  ?       ?       7.0214  2.3146 ?       ?      ?              ?         
1 1 1 16  -30 1  o 9.3076  2.0617 1.2207  0.3817  1.2513  0.4093  1.0165  1.0569  10.263  2.0665 8.3521  3.5682 1.910987       4.123426  
1 1 1 16  -30 2  o 13.060  1.0892 1.7245  0.2561  1.0167  0.3214  2.9571  0.4241  9.4287  1.7694 16.690  1.2705 -7.261753      2.178306  
1 1 1 16  -30 3  o 15.444  1.3167 0.0000  0.0000  ?       ?       2.5429  0.4067  ?       ?      15.444  1.3167 ?              ?         
1 1 1 16  -30 4  o 20.832  1.2335 0.0000  0.0000  ?       ?       4.5918  0.5139  ?       ?      20.832  1.2335 ?              ?         
1 1 1 16  -30 6  o 4.7026  1.1759 0.0325  0.1975  -0.6438 0.3090  0.4997  0.2568  2.8761  1.4259 6.5290  1.8702 -3.652916      2.351804  
1 1 1 16  -30 7  o 6.0930  1.2132 0.4306  0.2200  -0.4796 0.4098  0.7988  0.2607  3.7702  1.8185 8.4158  1.6063 -4.645592      2.426358  
1 1 1 16  -30 9  o 7.1814  1.6110 0.0000  0.0000  ?       ?       0.5958  0.2257  ?       ?      7.1814  1.6110 ?              ?         
1 1 1 16  -30 10 o 7.8359  1.0703 0.7465  0.1914  0.0489  0.2744  1.4076  0.2671  4.1614  1.7988 11.511  1.1602 -7.349142      2.140551  
1 1 1 16  -30 11 o 8.6154  1.1469 0.8690  0.1886  0.5583  0.2739  1.1492  0.2601  6.8418  1.9223 10.389  1.2517 -3.547179      2.293842  
1 1 1 16  -30 12 o 4.9098  1.2769 0.2150  0.1739  0.4262  0.2636  0.0522  0.2315  5.9312  1.9357 3.8883  1.6658 2.042874       2.553801  
1 1 1 16  -30 13 o 4.5674  1.2228 0.1835  0.1542  0.3195  0.2435  0.0925  0.1991  5.2710  1.8551 3.8637  1.5936 1.407301       2.445620  
1 1 1 16  -30 14 o 6.8007  1.5066 0.0000  0.0000  ?       ?       0.5341  0.1995  ?       ?      6.8007  1.5066 ?              ?         
1 1 1 16  -29 0  o 12.338  1.3871 1.6211  0.3423  1.6211  0.3423  ?       ?       12.338  1.3871 ?       ?      ?              ?         
1 1 1 16  -29 1  f 16.942  0.9336 2.7650  0.3007  2.1815  0.3630  4.0415  0.5369  14.391  1.2611 19.493  1.3771 -5.101763      1.867280  
1 1 1 16  -29 2  o 2.6902  1.3568 -1.0201 0.3421  -1.0201 0.3421  ?       ?       2.6902  1.3568 ?       ?      ?              ?         
1 1 1 16  -29 3  o 12.655  1.2598 1.5268  0.2768  2.3260  0.5943  1.3054  0.3128  14.248  2.0854 11.061  1.4140 3.187398       2.519592  
1 1 1 16  -29 4  o 3.7855  1.6581 0.0000  0.0000  ?       ?       -0.0119 0.2393  ?       ?      3.7855  1.6581 ?              ?         
1 1 1 16  -29 5  o 10.874  1.2961 0.0000  0.0000  ?       ?       1.2495  0.2819  ?       ?      10.874  1.2961 ?              ?         
1 1 1 16  -29 6  o 15.522  0.8441 2.5117  0.2609  2.3706  0.3494  2.6894  0.3920  15.053  1.1607 15.992  1.2257 -0.9395647     1.688112  
1 1 1 16  -29 7  o 11.868  1.3266 1.4962  0.3149  1.4962  0.3149  ?       ?       11.868  1.3266 ?       ?      ?              ?         
1 1 1 16  -29 8  o 13.927  1.1882 2.0401  0.3310  2.0401  0.3310  ?       ?       13.927  1.1882 ?       ?      ?              ?         
1 1 1 16  -29 9  o 3.8500  1.1925 -0.0475 0.1795  0.1194  0.2668  -0.1856 0.2426  4.4641  1.8433 3.2359  1.5135 1.228150       2.385032  
1 1 1 16  -29 11 o 6.3433  0.9933 0.3600  0.1816  -0.3005 0.2609  0.9820  0.2531  3.1003  1.4844 9.5862  1.3201 -6.485837      1.986529  
1 1 1 16  -29 12 o 6.2785  1.2581 0.4463  0.1609  0.5597  0.2662  0.3811  0.2019  6.8238  1.8879 5.7333  1.6636 1.090449       2.516243  
1 1 1 16  -29 14 o 3.3680  1.6422 -0.5192 0.3596  -0.5192 0.3596  ?       ?       3.3680  1.6422 ?       ?      ?              ?         
1 1 1 16  -29 15 o 6.6808  1.9707 -0.2046 0.3616  -0.6072 0.3946  1.9064  0.9036  3.4146  1.6784 9.9470  3.5662 -6.532407      3.941414  
1 1 1 16  -29 16 o 5.6788  1.6474 0.3389  0.2206  0.3697  0.2280  -0.1180 0.8778  5.5680  1.7992 5.7896  2.7603 -0.2216225     3.294894  
1 1 1 16  -28 0  o 15.946  1.2464 2.2510  0.3432  3.9169  0.7566  1.8193  0.3852  18.783  2.0141 13.109  1.4690 5.673841       2.492890  
1 1 1 16  -28 2  o 13.134  0.9859 1.7724  0.2533  1.3263  0.3341  2.3751  0.3884  11.188  1.4934 15.081  1.2876 -3.892875      1.971844  
1 1 1 16  -28 6  o 5.4665  1.9801 0.3007  0.2792  0.3007  0.2792  ?       ?       5.4665  1.9801 ?       ?      ?              ?         
1 1 1 16  -28 8  o 3.2818  1.5495 -0.2625 0.2700  -0.2625 0.2700  ?       ?       3.2818  1.5495 ?       ?      ?              ?         
1 1 1 16  -28 9  o 11.199  1.0380 1.3490  0.2206  1.3280  0.3728  1.3603  0.2736  11.007  1.6936 11.391  1.2008 -0.3845425     2.076080  
1 1 1 16  -28 10 o 10.470  2.1352 0.8871  0.3263  0.6744  0.3445  2.7390  1.0165  7.5012  2.1718 13.439  3.6768 -5.937801      4.270357  
1 1 1 16  -28 11 o 5.7077  2.7332 0.0000  0.0000  ?       ?       -0.5449 0.8850  ?       ?      5.7077  2.7332 ?              ?         
1 1 1 16  -28 12 o 5.9599  1.6468 0.0000  0.0000  ?       ?       0.4046  0.2027  ?       ?      5.9599  1.6468 ?              ?         
1 1 1 16  -28 13 o 7.4689  1.6086 0.0000  0.0000  ?       ?       0.6323  0.2334  ?       ?      7.4689  1.6086 ?              ?         
1 1 1 16  -28 14 o 3.4118  1.0686 -0.0468 0.1406  0.0555  0.2311  -0.1069 0.1771  3.9422  1.6758 2.8813  1.3263 1.060902       2.137188  
1 1 1 16  -28 16 f 9.9418  1.1137 0.0000  0.0000  ?       ?       1.0484  0.2215  ?       ?      9.9418  1.1137 ?              ?         
1 1 1 16  -28 17 o 2.6560  0.8980 -0.2615 0.1422  -0.6341 0.2546  -0.0925 0.1714  2.4563  1.2281 2.8557  1.3105 -0.3993962     1.796064  
1 1 1 16  -27 0  o 14.809  0.9140 2.2817  0.2703  2.3938  0.3965  2.1844  0.3693  15.140  1.3096 14.479  1.2754 0.6613789      1.827974  
1 1 1 16  -27 1  o 6.2768  2.0641 0.4332  0.2998  0.4332  0.2998  ?       ?       6.2768  2.0641 ?       ?      ?              ?         
1 1 1 16  -27 2  o 6.5205  2.0474 0.4764  0.2970  0.4764  0.2970  ?       ?       6.5205  2.0474 ?       ?      ?              ?         
1 1 1 16  -27 3  o 7.2911  1.9809 0.6053  0.2963  0.6053  0.2963  ?       ?       7.2911  1.9809 ?       ?      ?              ?         
1 1 1 16  -27 4  o 6.8108  1.2594 0.4518  0.1966  0.9207  0.3054  0.1201  0.2569  9.1245  1.7362 4.4971  1.8249 4.627441       2.518867  
1 1 1 16  -27 5  o 5.2939  1.3480 0.2707  0.1961  -0.0004 0.3390  0.4070  0.2403  4.5320  1.9795 6.0558  1.8302 -1.523715      2.695916  
1 1 1 16  -27 6  o 4.9111  1.6678 -0.3247 0.3076  -0.3523 0.3318  -0.1547 0.8221  3.5696  1.7002 6.2527  2.8697 -2.683114      3.335524  
1 1 1 16  -27 7  f 5.0205  1.6120 0.0483  0.2588  0.1433  0.2703  -0.9972 0.8963  4.6503  1.8781 5.3907  2.6206 -0.7404823     3.224097  
1 1 1 16  -27 8  o 6.9320  0.9864 0.3070  0.1703  1.2263  0.2948  -0.1530 0.2086  10.792  1.3658 3.0717  1.4237 7.720743       1.972879  
1 1 1 16  -27 9  o 17.845  1.2309 0.0000  0.0000  ?       ?       3.3133  0.4393  ?       ?      17.845  1.2309 ?              ?         
1 1 1 16  -27 10 o 13.934  0.7904 2.0002  0.2188  2.1191  0.3323  1.9091  0.2908  14.277  1.1638 13.592  1.0698 0.6856289      1.580753  
1 1 1 16  -27 11 o 6.6530  1.4296 0.4885  0.1837  0.5414  0.3950  0.4739  0.2076  6.8127  2.3661 6.4932  1.6053 0.3195143      2.859266  
1 1 1 16  -27 12 o 10.884  1.1112 0.0000  0.0000  ?       ?       1.2336  0.2419  ?       ?      10.884  1.1112 ?              ?         
1 1 1 16  -27 13 o 6.6430  2.1454 0.5201  0.3242  0.5201  0.3242  ?       ?       6.6430  2.1454 ?       ?      ?              ?         
1 1 1 16  -27 14 o 6.5304  0.8829 0.4640  0.1718  -0.4933 0.2732  1.0906  0.2210  2.8400  1.3962 10.221  1.0812 -7.380857      1.765840  
1 1 1 16  -27 15 o 5.3179  1.7348 0.3151  0.2117  0.3151  0.2117  ?       ?       5.3179  1.7348 ?       ?      ?              ?         
1 1 1 16  -27 16 o 13.827  0.7850 1.8513  0.2073  1.3261  0.2556  2.8617  0.3545  11.178  1.1433 16.475  1.0759 -5.297391      1.569943  
1 1 1 16  -27 17 o 9.4440  1.2013 0.9452  0.2269  0.9452  0.2269  ?       ?       9.4440  1.2013 ?       ?      ?              ?         
1 1 1 16  -27 18 o 7.2743  0.9757 0.5947  0.1488  0.1421  0.2002  1.1526  0.2223  4.1229  1.6345 10.426  1.0659 -6.302666      1.951386  
1 1 1 16  -27 19 o 9.4199  1.1232 0.9481  0.2116  0.9481  0.2116  ?       ?       9.4199  1.1232 ?       ?      ?              ?         
1 1 1 16  -26 1  o 21.445  1.3216 0.0000  0.0000  ?       ?       4.7323  0.5668  ?       ?      21.445  1.3216 ?              ?         
1 1 1 16  -26 2  o 12.388  1.9861 1.7122  0.3679  1.6918  0.3987  1.8290  0.9552  12.751  1.5634 12.025  3.6516 0.7269106      3.972200  
1 1 1 16  -26 3  o 10.806  3.5741 0.0000  0.0000  ?       ?       1.4441  0.8988  ?       ?      10.806  3.5741 ?              ?         
1 1 1 16  -26 4  o 15.606  0.8839 2.3600  0.2671  1.7302  0.3378  3.4102  0.4362  12.967  1.3024 18.246  1.1953 -5.278326      1.767740  
1 1 1 16  -26 5  o 14.880  1.1920 2.2703  0.3547  2.2703  0.3547  ?       ?       14.880  1.1920 ?       ?      ?              ?         
1 1 1 16  -26 6  o 9.5498  1.4139 0.0000  0.0000  ?       ?       0.9474  0.2701  ?       ?      9.5498  1.4139 ?              ?         
1 1 1 16  -26 7  o 7.1137  1.1774 0.4831  0.1771  0.9185  0.2894  0.2221  0.2240  9.3387  1.5492 4.8886  1.7733 4.450033       2.354746  
1 1 1 16  -26 8  o 4.0954  1.7922 -0.0193 0.2790  -0.0193 0.2790  ?       ?       4.0954  1.7922 ?       ?      ?              ?         
1 1 1 16  -26 9  o 11.699  1.3438 1.6989  0.2653  1.0641  0.4599  2.0153  0.3247  9.4460  2.4227 13.953  1.1637 -4.506677      2.687645  
1 1 1 16  -26 10 o 15.405  1.0403 2.6080  0.2981  2.2437  0.5024  2.8061  0.3704  14.357  1.7497 16.453  1.1257 -2.096048      2.080504  
1 1 1 16  -26 12 o 8.0215  1.7574 0.7213  0.2742  0.7213  0.2742  ?       ?       8.0215  1.7574 ?       ?      ?              ?         
1 1 1 16  -26 13 o 3.7771  1.1088 -0.0711 0.1547  0.2329  0.2354  -0.3025 0.2053  4.9171  1.8143 2.6370  1.2750 2.280112       2.217506  
1 1 1 16  -26 14 o 11.941  1.1428 1.4883  0.2729  1.4883  0.2729  ?       ?       11.941  1.1428 ?       ?      ?              ?         
1 1 1 16  -26 15 o 3.9775  1.6601 0.0707  0.2200  0.0707  0.2200  ?       ?       3.9775  1.6601 ?       ?      ?              ?         
1 1 1 16  -26 16 o 10.431  0.8081 1.1221  0.1660  0.8837  0.2209  1.4320  0.2518  9.1501  1.2069 11.712  1.0750 -2.561427      1.616243  
1 1 1 16  -26 18 o 9.8948  1.0708 0.0000  0.0000  ?       ?       1.0269  0.2119  ?       ?      9.8948  1.0708 ?              ?         
1 1 1 16  -26 19 o 3.0119  1.0354 -0.1825 0.1419  -0.4634 0.3736  -0.1351 0.1534  3.4981  1.6978 2.5256  1.1856 0.9724874      2.070812  
1 1 1 16  -26 20 o 5.1775  1.5710 0.0264  0.3659  0.5038  0.4021  -2.2735 0.8826  6.2791  2.3604 4.0759  2.0738 2.203261       3.142003  
1 1 1 16  -25 0  o 23.552  2.6771 0.0000  0.0000  ?       ?       6.1429  1.2610  ?       ?      23.552  2.6771 ?              ?         
1 1 1 16  -25 1  o 12.913  1.3891 1.7152  0.3587  1.7152  0.3587  ?       ?       12.913  1.3891 ?       ?      ?              ?         
1 1 1 16  -25 2  o 20.243  1.2302 4.1897  0.4981  4.1897  0.4981  ?       ?       20.243  1.2302 ?       ?      ?              ?         
1 1 1 16  -25 3  o 19.461  0.8696 3.8636  0.3376  4.2695  0.4898  3.4963  0.4660  20.443  1.1980 18.479  1.2608 1.964491       1.739219  
1 1 1 16  -25 4  o 13.052  0.9233 1.7477  0.2374  1.3752  0.3268  2.1643  0.3456  11.550  1.4146 14.554  1.1871 -3.003927      1.846685  
1 1 1 16  -25 5  f 26.219  1.3502 6.9669  0.6930  5.5878  0.8834  9.1731  1.1174  22.976  1.9225 29.461  1.8964 -6.484385      2.700420  
1 1 1 16  -25 6  o 25.128  1.2701 6.2397  0.5967  7.8161  1.0964  5.5765  0.7112  27.077  2.0247 23.179  1.5341 3.897764       2.540241  
1 1 1 16  -25 7  o 3.7906  1.6636 0.0000  0.0000  ?       ?       -0.0411 0.2418  ?       ?      3.7906  1.6636 ?              ?         
1 1 1 16  -25 8  f 3.1632  1.5098 -0.3245 0.2645  -0.3245 0.2645  ?       ?       3.1632  1.5098 ?       ?      ?              ?         
1 1 1 16  -25 9  o 14.280  1.1844 2.0908  0.3383  2.0908  0.3383  ?       ?       14.280  1.1844 ?       ?      ?              ?         
1 1 1 16  -25 10 o 2.6744  1.2731 0.0000  0.0000  ?       ?       -0.2203 0.1858  ?       ?      2.6744  1.2731 ?              ?         
1 1 1 16  -25 11 o 3.4381  1.1267 -0.1476 0.1736  -0.6044 0.3761  -0.0238 0.1958  3.4488  1.6813 3.4274  1.5005 0.2140665E-01  2.253484  
1 1 1 16  -25 12 o 17.318  0.7934 3.0934  0.2741  2.9323  0.3720  3.2848  0.4055  16.835  1.1048 17.800  1.1389 -0.9645176     1.586765  
1 1 1 16  -25 13 o 11.539  0.7912 1.3709  0.1821  1.5122  0.2676  1.2489  0.2486  12.095  1.1062 10.983  1.1316 1.111612       1.582465  
1 1 1 16  -25 14 o 2.5862  1.2327 0.0000  0.0000  ?       ?       -0.2057 0.1748  ?       ?      2.5862  1.2327 ?              ?         
1 1 1 16  -25 15 o 3.0062  0.9689 -0.0958 0.1295  -0.2318 0.2160  -0.0195 0.1619  2.9024  1.3774 3.1100  1.3631 -0.2076602     1.937826  
1 1 1 16  -25 16 o 10.360  1.0207 0.9523  0.1838  1.6087  0.3997  0.7762  0.2070  12.124  1.6484 8.5959  1.2042 3.527779       2.041387  
1 1 1 16  -25 17 o 5.0188  1.4984 0.1979  0.2002  0.2739  0.2056  -1.1989 0.8810  5.0392  1.7092 4.9984  2.4617 0.4074955E-01  2.996888  
1 1 1 16  -25 18 o 9.2086  1.2019 0.8975  0.2214  0.8975  0.2214  ?       ?       9.2086  1.2019 ?       ?      ?              ?         
1 1 1 16  -25 19 o 2.7101  1.2852 -0.1951 0.1877  -0.1951 0.1877  ?       ?       2.7101  1.2852 ?       ?      ?              ?         
1 1 1 16  -25 20 o 7.6944  1.1912 0.6371  0.1833  0.6371  0.1833  ?       ?       7.6944  1.1912 ?       ?      ?              ?         
1 1 1 16  -25 21 o 4.2311  1.0512 0.1687  0.1083  0.2751  0.1810  0.1094  0.1351  4.9066  1.6037 3.5556  1.3594 1.350973       2.102392  
1 1 1 16  -24 0  o 16.614  1.2537 0.0000  0.0000  ?       ?       2.8076  0.4166  ?       ?      16.614  1.2537 ?              ?         
1 1 1 16  -24 2  o 24.997  1.3655 6.5457  0.6740  5.3877  0.9520  7.7096  0.9544  22.676  2.0991 27.318  1.7469 -4.641874      2.730914  
1 1 1 16  -24 3  o 23.019  1.7448 4.7136  0.6789  2.3945  0.8076  10.303  1.2537  14.627  2.8627 31.411  1.9957 -16.78347      3.489671  
1 1 1 16  -24 4  o 36.210  1.6594 13.529  1.2018  13.529  1.2018  ?       ?       36.210  1.6594 ?       ?      ?              ?         
1 1 1 16  -24 6  o 3.4802  1.5809 0.0000  0.0000  ?       ?       -0.1297 0.2394  ?       ?      3.4802  1.5809 ?              ?         
1 1 1 16  -24 7  o 18.783  0.7989 3.5811  0.2997  3.8296  0.4364  3.3593  0.4123  19.400  1.1249 18.167  1.1349 1.232975       1.597890  
1 1 1 16  -24 8  f 3.0697  1.4732 -0.3557 0.2608  -0.3557 0.2608  ?       ?       3.0697  1.4732 ?       ?      ?              ?         
1 1 1 16  -24 9  o 8.1295  1.7827 0.7191  0.2819  0.7191  0.2819  ?       ?       8.1295  1.7827 ?       ?      ?              ?         
1 1 1 16  -24 10 o 10.705  0.9409 1.2086  0.1954  0.9071  0.2829  1.4836  0.2701  9.3526  1.5122 12.058  1.1202 -2.705722      1.881861  
1 1 1 16  -24 11 o 14.824  1.0197 0.0000  0.0000  ?       ?       2.2372  0.3023  ?       ?      14.824  1.0197 ?              ?         
1 1 1 16  -24 12 o 18.696  1.4987 3.6693  0.5604  3.6693  0.5604  ?       ?       18.696  1.4987 ?       ?      ?              ?         
1 1 1 16  -24 13 o 4.2946  1.9046 -0.0541 0.3267  -0.0541 0.3267  ?       ?       4.2946  1.9046 ?       ?      ?              ?         
1 1 1 16  -24 14 o 7.7046  3.2206 0.0000  0.0000  ?       ?       0.6019  0.8302  ?       ?      7.7046  3.2206 ?              ?         
1 1 1 16  -24 15 o 5.2269  1.6194 0.0000  0.0000  ?       ?       0.2953  0.1866  ?       ?      5.2269  1.6194 ?              ?         
1 1 1 16  -24 16 f 3.4917  1.5277 -0.0150 0.2026  -0.0150 0.2026  ?       ?       3.4917  1.5277 ?       ?      ?              ?         
1 1 1 16  -24 18 o 4.1545  1.0224 0.1356  0.1224  -0.0710 0.1819  0.3063  0.1654  3.0715  1.3885 5.2375  1.5011 -2.166009      2.044775  
1 1 1 16  -24 19 o 4.2378  1.0464 0.1705  0.1237  -0.0380 0.2060  0.2883  0.1547  3.3964  1.5085 5.0793  1.4507 -1.682937      2.092881  
1 1 1 16  -24 20 o 7.7278  1.0871 0.0000  0.0000  ?       ?       0.6274  0.1680  ?       ?      7.7278  1.0871 ?              ?         
1 1 1 16  -24 21 o 7.8731  1.1367 0.6626  0.1790  0.6626  0.1790  ?       ?       7.8731  1.1367 ?       ?      ?              ?         
1 1 1 16  -23 0  o 6.1381  1.7935 0.1533  0.2568  0.3308  0.7092  0.1265  0.2755  7.4952  3.0360 4.7810  1.9105 2.714219       3.587098  
1 1 1 16  -23 1  o 6.2023  1.1580 0.1518  0.2093  0.9200  0.3189  -0.4295 0.2774  9.3227  1.7742 3.0819  1.4887 6.240765       2.316033  
1 1 1 16  -23 2  o 9.5309  1.1073 0.9414  0.2038  0.9393  0.3121  0.9430  0.2691  9.4327  1.7181 9.6291  1.3976 -0.1963263     2.214700  
1 1 1 16  -23 3  o 50.323  2.2388 26.468  2.2533  26.468  2.2533  ?       ?       50.323  2.2388 ?       ?      ?              ?         
1 1 1 16  -23 4  o 26.039  1.2920 6.8866  0.6728  6.8866  0.6728  ?       ?       26.039  1.2920 ?       ?      ?              ?         
1 1 1 16  -23 5  o 3.2643  1.5555 -0.3422 0.2779  -0.3422 0.2779  ?       ?       3.2643  1.5555 ?       ?      ?              ?         
1 1 1 16  -23 6  o 6.2043  1.9557 0.3974  0.2706  0.3974  0.2706  ?       ?       6.2043  1.9557 ?       ?      ?              ?         
1 1 1 16  -23 7  o 5.0222  1.3200 0.1948  0.1785  0.2879  0.2662  0.1189  0.2405  5.5396  1.9406 4.5048  1.7898 1.034835       2.639932  
1 1 1 16  -23 9  o 4.5746  1.9680 0.0016  0.3255  0.0016  0.3255  ?       ?       4.5746  1.9680 ?       ?      ?              ?         
1 1 1 16  -23 10 o 6.6956  1.9132 -0.1697 0.3053  -0.3681 0.3284  1.0988  0.8302  3.5874  1.7005 9.8037  3.4277 -6.216275      3.826366  
1 1 1 16  -23 11 o 10.414  3.5515 0.0000  0.0000  ?       ?       1.3078  0.8875  ?       ?      10.414  3.5515 ?              ?         
1 1 1 16  -23 12 o 12.228  1.1514 1.5275  0.2816  1.5275  0.2816  ?       ?       12.228  1.1514 ?       ?      ?              ?         
1 1 1 16  -23 13 o 10.634  0.7769 1.1353  0.1634  1.2996  0.2556  1.0218  0.2124  11.265  1.1345 10.003  1.0618 1.261715       1.553886  
1 1 1 16  -23 14 o 6.7312  0.9266 0.5425  0.1461  -0.0464 0.2201  1.0069  0.1954  3.5476  1.5695 9.9148  0.9856 -6.367152      1.853293  
1 1 1 16  -23 15 o 2.6816  0.9087 -0.2507 0.1329  -0.1725 0.2150  -0.2990 0.1690  3.0697  1.4315 2.2935  1.1197 0.7761216      1.817358  
1 1 1 16  -23 16 o 11.201  0.7692 1.2782  0.1671  1.3602  0.2753  1.2303  0.2102  11.444  1.2027 10.958  0.9593 0.4857101      1.538441  
1 1 1 16  -23 17 o 2.4713  1.1947 -0.2682 0.1801  -0.2682 0.1801  ?       ?       2.4713  1.1947 ?       ?      ?              ?         
1 1 1 16  -23 18 o 3.5273  1.3803 0.0000  0.0000  ?       ?       0.0897  0.1412  ?       ?      3.5273  1.3803 ?              ?         
1 1 1 16  -23 19 o 7.4624  0.8491 0.5551  0.1170  0.9460  0.1913  0.3212  0.1480  9.5466  1.0019 5.3782  1.3713 4.168447       1.698261  
1 1 1 16  -23 20 o 6.5058  0.8580 0.4742  0.1065  0.2994  0.1530  0.6386  0.1484  5.1660  1.4320 7.8457  0.9456 -2.679737      1.716069  
1 1 1 16  -22 0  o 56.096  1.7872 32.977  2.0051  33.181  2.8364  32.774  2.8348  56.276  2.5201 55.915  2.5349 0.3608589      3.574430  
1 1 1 16  -22 1  o 11.727  0.9545 1.3786  0.2211  1.7175  0.3305  1.1040  0.2975  13.027  1.2686 10.428  1.4264 2.599358       1.908904  
1 1 1 16  -22 2  o 15.266  1.1735 0.0000  0.0000  ?       ?       2.3549  0.3583  ?       ?      15.266  1.1735 ?              ?         
1 1 1 16  -22 3  o 22.362  0.8803 5.0442  0.3929  5.3285  0.5786  4.8009  0.5352  22.941  1.2610 21.783  1.2285 1.158537       1.760522  
1 1 1 16  -22 5  o 14.483  1.1729 2.1207  0.3398  2.1207  0.3398  ?       ?       14.483  1.1729 ?       ?      ?              ?         
1 1 1 16  -22 6  o 11.834  0.9664 1.4320  0.2254  1.3522  0.3439  1.4921  0.2985  11.526  1.4916 12.142  1.2293 -0.6158743     1.932861  
1 1 1 16  -22 7  o 7.2610  1.7800 0.5664  0.3017  0.7191  0.3188  -0.7397 0.9326  8.1831  1.9691 6.3388  2.9658 1.844289       3.560002  
1 1 1 16  -22 8  o 13.546  1.1733 1.8592  0.3179  1.8592  0.3179  ?       ?       13.546  1.1733 ?       ?      ?              ?         
1 1 1 16  -22 10 o 3.3730  1.5079 0.0000  0.0000  ?       ?       -0.0824 0.2090  ?       ?      3.3730  1.5079 ?              ?         
1 1 1 16  -22 12 o 22.007  1.1233 4.9364  0.4944  4.9364  0.4944  ?       ?       22.007  1.1233 ?       ?      ?              ?         
1 1 1 16  -22 13 o 12.587  1.0047 1.7035  0.2359  1.4224  0.3935  1.8613  0.2948  11.661  1.6875 13.513  1.0908 -1.852705      2.009361  
1 1 1 16  -22 15 o 8.7431  1.0927 0.0000  0.0000  ?       ?       0.7866  0.1911  ?       ?      8.7431  1.0927 ?              ?         
1 1 1 16  -22 16 o 13.371  0.6722 1.8281  0.1794  1.6773  0.2469  1.9969  0.2612  12.783  0.9656 13.959  0.9355 -1.175982      1.344470  
1 1 1 16  -22 17 o 6.5884  1.4144 0.4730  0.1810  0.4730  0.1810  ?       ?       6.5884  1.4144 ?       ?      ?              ?         
1 1 1 16  -22 18 o 8.2987  0.7618 0.7305  0.1232  0.5678  0.1788  0.8775  0.1700  7.3582  1.2147 9.2393  0.9198 -1.881168      1.523642  
1 1 1 16  -22 19 o 7.7568  0.9632 0.0000  0.0000  ?       ?       0.6211  0.1494  ?       ?      7.7568  0.9632 ?              ?         
1 1 1 16  -22 20 f 6.0756  1.0654 0.1930  0.1067  0.8939  0.2943  0.0869  0.1145  8.8573  1.7229 3.2938  1.2537 5.563418       2.130759  
1 1 1 16  -22 21 o 4.0179  1.3421 0.0194  0.1419  0.0486  0.1449  -0.6596 0.6990  3.2645  1.3538 4.7714  2.3178 -1.506932      2.684239  
1 1 1 16  -21 1  o 39.256  1.2743 15.734  1.0004  15.965  1.4237  15.509  1.4060  39.541  1.8003 38.971  1.8039 0.5703430      2.548531  
1 1 1 16  -21 2  o 21.067  0.8420 4.4395  0.3529  4.0927  0.4710  4.8838  0.5331  20.141  1.1692 21.994  1.2118 -1.853262      1.683925  
1 1 1 16  -21 3  o 15.171  1.2174 2.3240  0.3694  2.3240  0.3694  ?       ?       15.171  1.2174 ?       ?      ?              ?         
1 1 1 16  -21 4  o 10.310  2.0393 0.7370  0.2768  0.6377  0.2887  1.8588  0.9706  7.7434  1.8805 12.877  3.6191 -5.133489      4.078522  
1 1 1 16  -21 5  o 34.283  1.5163 11.750  0.8995  11.394  1.0325  12.868  1.8322  33.489  1.5416 35.077  2.6117 -1.588066      3.032691  
1 1 1 16  -21 6  o 10.736  0.9939 1.1359  0.1958  1.8021  0.3098  0.6927  0.2527  13.360  1.1595 8.1123  1.6147 5.247784       1.987886  
1 1 1 16  -21 7  o 25.489  0.9362 6.5960  0.4766  6.8692  0.6664  6.3100  0.6818  26.041  1.2794 24.936  1.3672 1.105040       1.872478  
1 1 1 16  -21 8  o 15.383  0.7938 2.3564  0.2423  2.8138  0.3663  2.0009  0.3230  16.695  1.0972 14.072  1.1475 2.623047       1.587628  
1 1 1 16  -21 9  o 19.807  0.8128 3.9624  0.3212  3.9011  0.4374  4.0341  0.4730  19.648  1.1132 19.966  1.1846 -0.3185310     1.625588  
1 1 1 16  -21 10 o 5.9604  1.4735 -0.0354 0.1955  0.8657  0.4879  -0.2078 0.2134  8.9059  2.5865 3.0150  1.4123 5.890830       2.946951  
1 1 1 16  -21 11 o 6.8193  1.5131 0.3948  0.1842  0.6731  0.4505  0.3390  0.2018  7.9527  2.5253 5.6859  1.6677 2.266847       3.026231  
1 1 1 16  -21 12 o 19.604  0.7956 3.8372  0.3067  3.5633  0.3937  4.2605  0.4893  18.749  1.0499 20.460  1.1957 -1.711332      1.591234  
1 1 1 16  -21 13 o 9.1683  1.2747 0.8606  0.2337  0.8606  0.2337  ?       ?       9.1683  1.2747 ?       ?      ?              ?         
1 1 1 16  -21 14 o 2.7573  1.2456 0.0000  0.0000  ?       ?       -0.0725 0.1462  ?       ?      2.7573  1.2456 ?              ?         
1 1 1 16  -21 15 o 9.7517  1.0538 0.9692  0.2055  0.9692  0.2055  ?       ?       9.7517  1.0538 ?       ?      ?              ?         
1 1 1 16  -21 16 o 9.5466  0.6963 0.9342  0.1321  0.8061  0.1846  1.0688  0.1892  8.8615  1.0413 10.232  0.9246 -1.370168      1.392555  
1 1 1 16  -21 17 o 5.5914  1.4898 0.3445  0.1696  0.3445  0.1696  ?       ?       5.5914  1.4898 ?       ?      ?              ?         
1 1 1 16  -21 18 o 10.290  1.0399 1.2622  0.1829  0.5965  0.2712  1.8179  0.2477  7.2524  1.8605 13.327  0.9295 -6.074124      2.079726  
1 1 1 16  -21 19 f 4.4279  1.5396 -0.3027 0.1483  -0.3350 0.1517  0.3882  0.7009  2.0300  1.0047 6.8258  2.9107 -4.795832      3.079190  
1 1 1 16  -21 20 o 15.468  0.6393 2.2552  0.1841  1.9353  0.2177  3.0596  0.3451  13.756  0.7911 17.180  1.0044 -3.423706      1.278544  
1 1 1 16  -21 21 o 8.6299  0.8442 0.7743  0.1310  0.4226  0.1710  1.2731  0.2037  6.1564  1.4175 11.103  0.9173 -4.946944      1.688415  
1 1 1 16  -21 22 o 13.412  3.8586 3.1771  1.0908  3.1771  1.0908  ?       ?       13.412  3.8586 ?       ?      ?              ?         
1 1 1 16  -20 0  o 31.929  1.5309 0.0000  0.0000  ?       ?       10.311  0.9776  ?       ?      31.929  1.5309 ?              ?         
1 1 1 16  -20 1  o 38.425  1.5006 14.742  1.0818  16.103  1.9274  14.115  1.3072  39.558  2.4362 37.291  1.7527 2.267109       3.001133  
1 1 1 16  -20 2  o 28.868  1.5192 8.6025  0.8525  8.8827  1.0956  8.1727  1.3570  29.552  1.8537 28.184  2.4074 1.368015       3.038409  
1 1 1 16  -20 3  o 16.643  1.1651 2.7895  0.3878  2.7895  0.3878  ?       ?       16.643  1.1651 ?       ?      ?              ?         
1 1 1 16  -20 4  o 31.477  1.4763 10.029  0.9294  10.029  0.9294  ?       ?       31.477  1.4763 ?       ?      ?              ?         
1 1 1 16  -20 6  o 8.0633  1.1479 0.6851  0.1809  0.5505  0.2627  0.8063  0.2494  7.2034  1.8216 8.9232  1.3973 -1.719795      2.295782  
1 1 1 16  -20 7  o 25.676  1.0471 6.6762  0.5244  6.6347  0.6706  6.7415  0.8415  25.613  1.3091 25.738  1.6347 -0.1247997     2.094265  
1 1 1 16  -20 8  o 30.666  1.4324 9.6653  0.8772  8.9472  1.2239  10.424  1.2578  29.475  2.0762 31.858  1.9740 -2.383450      2.864843  
1 1 1 16  -20 9  o 16.690  0.7815 2.7655  0.2582  2.4971  0.3370  3.1470  0.4018  15.731  1.0712 17.649  1.1383 -1.918619      1.563030  
1 1 1 16  -20 10 o 21.795  0.8230 4.7182  0.3533  4.3554  0.4551  5.2690  0.5607  20.771  1.0954 22.818  1.2286 -2.047096      1.645982  
1 1 1 16  -20 11 o 8.4289  1.2861 0.0000  0.0000  ?       ?       0.7214  0.2168  ?       ?      8.4289  1.2861 ?              ?         
1 1 1 16  -20 13 o 30.817  1.4885 0.0000  0.0000  ?       ?       9.7519  0.9174  ?       ?      30.817  1.4885 ?              ?         
1 1 1 16  -20 14 o 5.9895  1.6969 0.3843  0.2125  0.3843  0.2125  ?       ?       5.9895  1.6969 ?       ?      ?              ?         
1 1 1 16  -20 16 o 10.661  0.7919 0.8585  0.1425  1.8645  0.3294  0.6269  0.1581  13.476  1.2222 7.8468  1.0072 5.628973       1.583745  
1 1 1 16  -20 17 o 4.5202  2.2163 0.0000  0.0000  ?       ?       -1.0771 0.6808  ?       ?      4.5202  2.2163 ?              ?         
1 1 1 16  -20 18 o 16.390  0.6518 2.7435  0.2109  2.6925  0.2760  2.8151  0.3271  16.238  0.8498 16.543  0.9886 -0.3048477     1.303690  
1 1 1 16  -20 19 o 6.3071  1.5333 0.4414  0.1918  0.4414  0.1918  ?       ?       6.3071  1.5333 ?       ?      ?              ?         
1 1 1 16  -20 20 o 13.756  1.0715 1.9653  0.2948  1.9653  0.2948  ?       ?       13.756  1.0715 ?       ?      ?              ?         
1 1 1 16  -20 21 o 10.090  0.8498 0.0000  0.0000  ?       ?       1.0458  0.1715  ?       ?      10.090  0.8498 ?              ?         
1 1 1 16  -19 0  o 52.566  3.3927 0.0000  0.0000  ?       ?       28.980  3.5668  ?       ?      52.566  3.3927 ?              ?         
1 1 1 16  -19 1  o 14.236  0.8539 2.0372  0.2425  1.8356  0.3369  2.2539  0.3493  13.503  1.2474 14.969  1.1665 -1.466111      1.707891  
1 1 1 16  -19 2  o 54.132  2.3717 30.030  2.5677  30.030  2.5677  ?       ?       54.132  2.3717 ?       ?      ?              ?         
1 1 1 16  -19 4  o 30.322  1.4608 9.2877  0.8859  9.2877  0.8859  ?       ?       30.322  1.4608 ?       ?      ?              ?         
1 1 1 16  -19 5  o 26.736  1.3789 7.3000  0.7147  7.1917  1.1577  7.3668  0.9084  26.515  2.1832 26.958  1.6849 -0.4433632     2.757761  
1 1 1 16  -19 6  o 6.5027  2.8469 -0.1108 0.7046  -0.1108 0.7046  ?       ?       6.5027  2.8469 ?       ?      ?              ?         
1 1 1 16  -19 7  o 49.904  1.5490 25.558  1.5442  26.567  2.2507  24.661  2.1226  50.818  2.2145 48.990  2.1663 1.827446       3.097922  
1 1 1 16  -19 8  o 8.4850  1.4135 0.0000  0.0000  ?       ?       0.7293  0.2399  ?       ?      8.4850  1.4135 ?              ?         
1 1 1 16  -19 10 o 17.055  0.7622 2.9346  0.2590  3.2837  0.3712  2.6035  0.3615  18.050  1.0281 16.060  1.1254 1.990454       1.524350  
1 1 1 16  -19 11 o 16.892  1.0516 2.8785  0.3553  2.8785  0.3553  ?       ?       16.892  1.0516 ?       ?      ?              ?         
1 1 1 16  -19 12 f 5.1157  1.6318 0.0000  0.0000  ?       ?       0.2638  0.1880  ?       ?      5.1157  1.6318 ?              ?         
1 1 1 16  -19 13 o 26.240  0.8800 6.9795  0.4600  6.8578  0.6215  7.1271  0.6842  26.003  1.1951 26.478  1.2920 -0.4744225     1.759985  
1 1 1 16  -19 14 o 22.090  1.3569 5.2147  0.5658  5.4974  0.7065  4.7092  0.9447  23.118  1.5280 21.062  2.2428 2.056736       2.713848  
1 1 1 16  -19 15 o 10.254  1.5986 1.5096  0.2168  1.6122  0.2282  0.5593  0.6948  12.620  0.9042 7.8873  3.0666 4.732855       3.197144  
1 1 1 16  -19 17 f 14.946  0.8657 0.0000  0.0000  ?       ?       2.2672  0.2588  ?       ?      14.946  0.8657 ?              ?         
1 1 1 16  -19 18 o 6.8029  0.8249 0.5125  0.1023  0.4046  0.1685  0.5756  0.1288  6.0914  1.4096 7.5145  0.8573 -1.423050      1.649808  
1 1 1 16  -19 19 o 10.696  0.6186 1.1376  0.1300  1.3290  0.2090  1.0168  0.1660  11.400  0.9168 9.9915  0.8308 1.408587       1.237224  
1 1 1 16  -19 20 o 10.786  0.6227 1.1964  0.1334  1.0293  0.1872  1.3687  0.1901  10.002  0.9361 11.571  0.8216 -1.569139      1.245496  
1 1 1 16  -19 21 o 6.0936  1.2755 0.0000  0.0000  ?       ?       0.4057  0.1504  ?       ?      6.0936  1.2755 ?              ?         
1 1 1 16  -19 22 o 4.9170  2.3649 -0.5809 0.6811  -0.5809 0.6811  ?       ?       4.9170  2.3649 ?       ?      ?              ?         
1 1 1 16  -18 0  o 41.837  1.8698 0.0000  0.0000  ?       ?       17.709  1.5646  ?       ?      41.837  1.8698 ?              ?         
1 1 1 16  -18 1  o 49.478  2.1553 0.0000  0.0000  ?       ?       24.869  2.1328  ?       ?      49.478  2.1553 ?              ?         
1 1 1 16  -18 3  o 33.315  1.5901 11.340  1.0480  11.061  1.5926  11.553  1.3917  32.905  2.4200 33.726  2.0632 -0.8215523     3.180155  
1 1 1 16  -18 4  o 27.328  1.3539 7.5216  0.7400  7.5216  0.7400  ?       ?       27.328  1.3539 ?       ?      ?              ?         
1 1 1 16  -18 5  o 24.114  0.9090 5.8531  0.4382  5.7874  0.6078  5.9241  0.6322  23.976  1.2676 24.253  1.3033 -0.2768230     1.818072  
1 1 1 16  -18 6  o 64.867  1.9995 43.412  2.5839  46.141  3.8651  41.206  3.4746  66.641  2.8999 63.093  2.7535 3.548176       3.998916  
1 1 1 16  -18 7  o 44.598  1.3874 20.119  1.2318  21.686  1.8538  18.880  1.6484  46.122  2.0096 43.073  1.9135 3.049129       2.774896  
1 1 1 16  -18 8  o 46.558  1.4359 22.131  1.3367  22.552  1.9160  21.733  1.8657  46.984  2.0390 46.131  2.0222 0.8532143      2.871708  
1 1 1 16  -18 9  o 32.779  1.5299 0.0000  0.0000  ?       ?       10.902  1.0030  ?       ?      32.779  1.5299 ?              ?         
1 1 1 16  -18 10 o 15.783  0.7335 2.3811  0.2255  1.9192  0.2835  3.1772  0.3722  13.806  1.0267 17.761  1.0478 -3.954883      1.466985  
1 1 1 16  -18 11 o 27.222  0.9288 7.4602  0.5015  7.1873  0.6629  7.8255  0.7669  26.660  1.2433 27.783  1.3801 -1.122698      1.857585  
1 1 1 16  -18 12 o 29.306  1.4584 8.5110  0.8042  7.8508  0.9681  9.9799  1.4441  27.685  1.7485 30.928  2.3347 -3.242941      2.916881  
1 1 1 16  -18 13 o 11.909  1.5563 1.1073  0.2149  1.0244  0.2237  2.1033  0.7752  10.064  1.1112 13.754  2.9076 -3.690300      3.112687  
1 1 1 16  -18 14 o 5.5959  0.9419 0.3815  0.1483  -0.4905 0.3087  0.6431  0.1691  3.2179  1.5572 7.9739  1.0601 -4.755986      1.883745  
1 1 1 16  -18 15 o 25.480  1.4465 6.6667  0.7371  6.6667  0.7371  ?       ?       25.480  1.4465 ?       ?      ?              ?         
1 1 1 16  -18 16 o 13.473  0.7273 1.8383  0.1924  1.8822  0.3038  1.8088  0.2487  13.587  1.1178 13.359  0.9307 0.2280836      1.454555  
1 1 1 16  -18 17 o 6.9989  0.8683 0.0000  0.0000  ?       ?       0.4959  0.1215  ?       ?      6.9989  0.8683 ?              ?         
1 1 1 16  -18 18 o 17.621  0.9937 0.0000  0.0000  ?       ?       3.1785  0.3502  ?       ?      17.621  0.9937 ?              ?         
1 1 1 16  -18 19 o 4.7490  1.3777 0.2440  0.1385  0.2440  0.1385  ?       ?       4.7490  1.3777 ?       ?      ?              ?         
1 1 1 16  -18 20 o 10.114  0.8275 0.0000  0.0000  ?       ?       1.0434  0.1674  ?       ?      10.114  0.8275 ?              ?         
1 1 1 16  -18 21 o 6.1573  0.8677 0.3873  0.1048  0.6337  0.1641  0.2176  0.1362  7.8172  1.0499 4.4974  1.3817 3.319874       1.735317  
1 1 1 16  -17 0  o 23.076  0.9350 5.2868  0.4286  5.9240  0.6541  4.8071  0.5675  24.278  1.3470 21.874  1.2972 2.404001       1.870068  
1 1 1 16  -17 1  o 32.829  1.6407 10.927  1.0684  9.1409  1.4748  12.901  1.5498  29.978  2.4598 35.680  2.1719 -5.701603      3.281409  
1 1 1 16  -17 2  o 42.361  1.8697 18.126  1.5841  18.126  1.5841  ?       ?       42.361  1.8697 ?       ?      ?              ?         
1 1 1 16  -17 3  o 48.164  1.4837 23.498  1.4290  23.156  1.9973  23.856  2.0453  47.808  2.0889 48.520  2.1077 -0.7117233     2.967448  
1 1 1 16  -17 4  o 20.200  1.1759 0.0000  0.0000  ?       ?       4.0986  0.4751  ?       ?      20.200  1.1759 ?              ?         
1 1 1 16  -17 5  o 39.263  1.2407 15.567  0.9736  15.203  1.3464  15.965  1.4096  38.788  1.7356 39.738  1.7736 -0.9500160     2.481477  
1 1 1 16  -17 6  o 38.795  1.7315 0.0000  0.0000  ?       ?       15.223  1.3435  ?       ?      38.795  1.7315 ?              ?         
1 1 1 16  -17 7  o 31.472  1.4606 9.9952  0.9193  9.9952  0.9193  ?       ?       31.472  1.4606 ?       ?      ?              ?         
1 1 1 16  -17 8  o 50.356  1.5493 25.816  1.5549  27.341  2.3191  24.571  2.0957  51.673  2.2440 49.039  2.1368 2.633820       3.098598  
1 1 1 16  -17 9  o 14.585  1.0517 0.0000  0.0000  ?       ?       2.1388  0.3068  ?       ?      14.585  1.0517 ?              ?         
1 1 1 16  -17 10 o 18.071  2.4042 0.0000  0.0000  ?       ?       3.3812  0.8689  ?       ?      18.071  2.4042 ?              ?         
1 1 1 16  -17 11 o 13.204  2.9537 0.0000  0.0000  ?       ?       1.9089  0.7603  ?       ?      13.204  2.9537 ?              ?         
1 1 1 16  -17 12 o 15.293  0.9868 2.5396  0.2805  1.7453  0.4383  3.0904  0.3650  13.076  1.6760 17.509  1.0423 -4.433356      1.973682  
1 1 1 16  -17 13 o 14.597  0.8542 2.1925  0.2320  2.0500  0.4043  2.2625  0.2833  14.205  1.4232 14.989  0.9450 -0.7842274     1.708336  
1 1 1 16  -17 14 o 32.577  1.3135 10.468  0.7961  9.6780  0.9491  12.344  1.4627  30.760  1.5427 34.395  2.1263 -3.634840      2.627012  
1 1 1 16  -17 15 f 13.880  0.7617 1.9813  0.2077  1.5926  0.2986  2.3454  0.2890  12.522  1.1923 15.239  0.9482 -2.717238      1.523382  
1 1 1 16  -17 17 o 12.662  0.8527 0.0000  0.0000  ?       ?       1.6220  0.2159  ?       ?      12.662  0.8527 ?              ?         
1 1 1 16  -17 18 o 16.168  1.0185 2.6655  0.3294  2.6655  0.3294  ?       ?       16.168  1.0185 ?       ?      ?              ?         
1 1 1 16  -17 19 o 4.8580  2.3085 -0.5295 0.6084  -0.5295 0.6084  ?       ?       4.8580  2.3085 ?       ?      ?              ?         
1 1 1 16  -17 21 o 16.100  0.8967 0.0000  0.0000  ?       ?       2.6617  0.2887  ?       ?      16.100  0.8967 ?              ?         
1 1 1 16  -16 0  o 58.836  2.2885 33.169  2.3343  40.121  4.8520  31.075  2.6627  62.285  3.8950 55.386  2.4038 6.899780       4.577022  
1 1 1 16  -16 1  o 44.370  2.1321 19.895  1.8920  19.895  1.8920  ?       ?       44.370  2.1321 ?       ?      ?              ?         
1 1 1 16  -16 2  o 30.302  1.2048 9.1914  0.7090  9.4780  1.1573  9.0192  0.8971  30.653  1.8878 29.950  1.4976 0.7031460      2.409687  
1 1 1 16  -16 3  o 50.485  1.5918 25.566  1.5891  27.485  2.4721  24.214  2.0746  52.046  2.3749 48.923  2.1202 3.122913       3.183678  
1 1 1 16  -16 4  f 8.3349  1.4908 0.9637  0.2539  -0.5297 0.7323  1.1678  0.2707  5.8868  2.7046 10.783  1.2553 -4.896243      2.981670  
1 1 1 16  -16 5  o 39.253  1.3002 15.581  1.0171  15.300  1.4950  15.823  1.3878  38.905  1.9214 39.600  1.7523 -0.6945724     2.600429  
1 1 1 16  -16 6  o 32.746  1.1772 10.811  0.7558  10.856  1.1936  10.782  0.9766  32.774  1.8209 32.719  1.4924 0.5582809E-01  2.354369  
1 1 1 16  -16 7  o 25.696  1.1494 6.8696  0.5719  5.1968  0.8404  8.3124  0.7805  22.656  1.8548 28.735  1.3581 -6.079647      2.298825  
1 1 1 16  -16 8  o 19.924  2.1872 4.3711  0.7732  3.6685  1.3385  4.7229  0.9472  18.327  3.7806 21.520  2.2007 -3.192257      4.374469  
1 1 1 16  -16 9  o 26.463  1.3510 7.0595  0.6939  6.8640  0.8757  7.3893  1.1376  26.026  1.6824 26.901  2.1144 -0.8749695     2.702066  
1 1 1 16  -16 11 f 13.907  1.0116 1.9284  0.2405  2.0182  0.4947  1.9006  0.2752  14.071  1.7580 13.743  1.0012 0.3276892      2.023114  
1 1 1 16  -16 13 o 27.226  1.2238 7.5919  0.6658  7.4442  0.9552  7.7314  0.9286  26.953  1.7720 27.499  1.6885 -0.5455780     2.447639  
1 1 1 16  -16 14 o 18.449  1.1954 3.4442  0.4411  3.4442  0.4411  ?       ?       18.449  1.1954 ?       ?      ?              ?         
1 1 1 16  -16 15 f 9.8146  0.8215 0.0000  0.0000  ?       ?       0.9697  0.1613  ?       ?      9.8146  0.8215 ?              ?         
1 1 1 16  -16 16 o 2.3142  1.1326 -0.3360 0.1759  -0.3360 0.1759  ?       ?       2.3142  1.1326 ?       ?      ?              ?         
1 1 1 16  -16 17 o 11.159  0.7629 0.0000  0.0000  ?       ?       1.2566  0.1703  ?       ?      11.159  0.7629 ?              ?         
1 1 1 16  -16 18 o 8.2415  1.7077 0.4449  0.3538  1.5684  0.6026  -0.1463 0.4371  11.674  2.6422 4.8093  2.1643 6.864283       3.415472  
1 1 1 16  -16 19 o 9.8690  0.6988 0.0000  0.0000  ?       ?       0.9858  0.1379  ?       ?      9.8690  0.6988 ?              ?         
1 1 1 16  -16 20 o 10.618  0.5706 1.1406  0.1196  0.9092  0.1623  1.4157  0.1770  9.4343  0.8603 11.802  0.7500 -2.367669      1.141297  
1 1 1 16  -15 0  o 6.8420  3.0290 -0.2618 0.8215  -0.2618 0.8215  ?       ?       6.8420  3.0290 ?       ?      ?              ?         
1 1 1 16  -15 1  o 19.884  1.1614 2.7636  0.3223  5.9675  0.9948  2.3878  0.3407  24.334  2.0440 15.435  1.1035 8.898582       2.322839  
1 1 1 16  -15 2  o 10.538  1.7272 1.5226  0.2872  0.3104  0.8049  1.6994  0.3074  8.0576  3.2464 13.019  1.1807 -4.960934      3.454462  
1 1 1 16  -15 3  o 37.148  1.2788 13.729  0.9285  14.657  1.5002  13.153  1.1822  38.130  1.9672 36.165  1.6344 1.965027       2.557571  
1 1 1 16  -15 4  o 32.520  1.4932 0.0000  0.0000  ?       ?       10.630  0.9712  ?       ?      32.520  1.4932 ?              ?         
1 1 1 16  -15 5  o 21.689  1.1554 4.8557  0.4491  4.4632  0.8319  5.0172  0.5336  21.020  1.9789 22.358  1.1933 -1.337807      2.310833  
1 1 1 16  -15 6  o 9.0554  2.5513 0.4633  0.6338  0.6098  1.2037  0.4071  0.7456  10.051  4.0007 8.0594  3.1671 1.991949       5.102555  
1 1 1 16  -15 7  o 44.750  1.7719 20.127  1.4905  19.585  1.8101  21.267  2.6269  43.967  2.0585 45.532  2.8846 -1.565063      3.543810  
1 1 1 16  -15 9  o 45.904  1.4716 21.397  1.3463  22.026  2.0012  20.877  1.8196  46.491  2.1522 45.317  2.0076 1.173691       2.943231  
1 1 1 16  -15 10 o 27.017  1.0323 7.3751  0.5452  7.3659  0.8674  7.3812  0.7009  26.974  1.6079 27.060  1.2950 -0.8589172E-01 2.064538  
1 1 1 16  -15 11 o 3.1413  1.0972 -0.3882 0.1839  -1.5434 0.5355  -0.2338 0.1958  3.5008  1.7561 2.7818  1.3160 0.7190261      2.194490  
1 1 1 16  -15 12 o 10.584  1.1679 1.5575  0.2424  -0.0127 0.3784  2.6499  0.3156  4.9400  2.1236 16.229  0.9725 -11.28875      2.335707  
1 1 1 16  -15 14 o 4.4602  1.1435 0.1795  0.1244  -0.0272 0.2825  0.2292  0.1385  4.2098  1.8226 4.7106  1.3816 -0.5008130     2.287033  
1 1 1 16  -15 15 o 6.9392  0.8905 0.0000  0.0000  ?       ?       0.4852  0.1236  ?       ?      6.9392  0.8905 ?              ?         
1 1 1 16  -15 16 o 19.985  0.7221 4.0394  0.2881  3.7296  0.4030  4.3633  0.4121  19.195  1.0499 20.775  0.9917 -1.580528      1.444191  
1 1 1 16  -15 17 o 21.894  0.9893 5.0156  0.4100  5.2245  0.5109  4.6374  0.6873  22.651  1.1276 21.137  1.6258 1.514164       1.978597  
1 1 1 16  -15 18 o 18.091  0.9112 0.0000  0.0000  ?       ?       3.3169  0.3297  ?       ?      18.091  0.9112 ?              ?         
1 1 1 16  -15 19 o 17.329  0.6883 3.0223  0.2271  3.2013  0.3902  2.9306  0.2793  17.661  1.1046 16.996  0.8216 0.6656857      1.376649  
1 1 1 16  -14 0  o 21.853  1.2797 5.1396  0.5097  3.8773  0.8623  5.8174  0.6319  19.619  2.1978 24.088  1.3117 -4.469107      2.559450  
1 1 1 16  -14 1  o 11.035  1.3002 0.0000  0.0000  ?       ?       1.2210  0.2869  ?       ?      11.035  1.3002 ?              ?         
1 1 1 16  -14 2  f 9.7880  1.8052 0.5082  0.2416  1.9211  0.8126  0.3711  0.2531  13.490  3.0788 6.0863  1.8859 7.403428       3.610489  
1 1 1 16  -14 3  o 41.681  1.3638 16.728  1.0880  20.100  1.8922  15.063  1.3299  44.654  2.1188 38.708  1.7178 5.945442       2.727631  
1 1 1 16  -14 4  o 18.281  2.0917 4.4735  0.4891  2.1977  1.1940  4.9323  0.5362  14.385  4.0049 22.178  1.2088 -7.792917      4.183361  
1 1 1 16  -14 5  o 61.278  2.7118 38.745  3.3227  38.790  4.7520  38.701  4.6479  61.293  3.8764 61.264  3.7933 0.2921295E-01  5.423679  
1 1 1 16  -14 6  o 27.562  1.0935 7.6346  0.5847  7.6735  0.9512  7.6110  0.7413  27.599  1.7232 27.526  1.3466 0.7308578E-01  2.186922  
1 1 1 16  -14 7  o 42.029  1.3509 17.805  1.1340  16.625  1.5655  19.108  1.6450  40.563  1.9297 43.495  1.8910 -2.932198      2.701805  
1 1 1 16  -14 8  o 25.541  1.7104 6.5829  0.8737  6.5829  0.8737  ?       ?       25.541  1.7104 ?       ?      ?              ?         
1 1 1 16  -14 9  o 32.344  1.1189 10.548  0.7221  9.5921  1.0051  11.568  1.0382  30.821  1.6305 33.866  1.5327 -3.044624      2.237828  
1 1 1 16  -14 10 o 32.096  1.4585 10.505  0.9349  10.020  1.3344  10.972  1.3102  31.349  2.1284 32.842  1.9947 -1.493889      2.916979  
1 1 1 16  -14 11 o 9.8498  2.3124 1.0337  0.4482  1.0337  0.4482  ?       ?       9.8498  2.3124 ?       ?      ?              ?         
1 1 1 16  -14 12 o 6.2863  1.3285 0.1959  0.1535  0.8293  0.3864  0.0772  0.1673  8.8105  2.1977 3.7620  1.4932 5.048523       2.656943  
1 1 1 16  -14 13 o 2.0973  1.0303 0.0000  0.0000  ?       ?       -0.3003 0.1483  ?       ?      2.0973  1.0303 ?              ?         
1 1 1 16  -14 14 o 19.016  0.7684 3.6824  0.2894  3.3162  0.4253  3.9984  0.3951  18.113  1.1739 19.919  0.9917 -1.806477      1.536739  
1 1 1 16  -14 15 o 13.908  1.4184 2.3333  0.2405  1.6442  0.6458  2.4442  0.2591  12.229  2.7123 15.588  0.8310 -3.359423      2.836722  
1 1 1 16  -14 16 o 27.091  0.8695 7.4492  0.4706  7.4932  0.6829  7.4094  0.6494  27.158  1.2573 27.024  1.2015 0.1337414      1.739098  
1 1 1 16  -14 17 o 24.955  1.0046 5.9417  0.4555  5.3783  0.5312  7.5055  0.8850  22.990  1.1553 26.920  1.6438 -3.930824      2.009211  
1 1 1 16  -14 18 o 25.183  0.9285 6.6175  0.4589  5.8468  0.6923  7.2217  0.6130  23.777  1.4558 26.590  1.1527 -2.812815      1.856923  
1 1 1 16  -13 0  o 35.735  1.2522 12.889  0.8889  12.057  1.3091  13.602  1.2108  34.649  1.8890 36.821  1.6441 -2.171787      2.504307  
1 1 1 16  -13 1  o 78.853  2.3786 62.860  3.7434  60.042  5.0957  66.163  5.5172  76.957  3.3107 80.749  3.4163 -3.792030      4.757276  
1 1 1 16  -13 2  o 16.155  1.2697 2.2042  0.3044  3.2909  0.8182  2.0297  0.3279  18.077  2.2631 14.234  1.1519 3.843436       2.539405  
1 1 1 16  -13 3  o 34.798  1.8008 11.412  1.1876  14.853  2.1331  9.8670  1.4296  38.310  2.7840 31.285  2.2848 7.024590       3.601566  
1 1 1 16  -13 4  o 45.095  1.7821 20.135  1.5073  19.380  1.8217  21.775  2.6842  43.860  2.0767 46.330  2.8968 -2.470085      3.564279  
1 1 1 16  -13 5  o 17.218  1.1573 0.0000  0.0000  ?       ?       2.9719  0.3985  ?       ?      17.218  1.1573 ?              ?         
1 1 1 16  -13 6  o 93.127  2.8516 89.689  5.3079  91.113  7.6669  88.377  7.3559  93.795  4.0871 92.460  3.9779 1.334877       5.703299  
1 1 1 16  -13 7  o 22.563  1.1796 0.0000  0.0000  ?       ?       5.1089  0.5323  ?       ?      22.563  1.1796 ?              ?         
1 1 1 16  -13 8  o 36.699  1.6523 13.689  1.2079  13.562  1.7846  13.796  1.6410  36.516  2.4436 36.883  2.2246 -0.3667183     3.304559  
1 1 1 16  -13 9  o 25.554  1.1873 6.7243  0.5548  6.2526  0.9964  6.9363  0.6679  24.842  2.0055 26.267  1.2714 -1.425585      2.374514  
1 1 1 16  -13 10 o 26.344  0.9689 7.0358  0.5045  6.6668  0.7630  7.3224  0.6725  25.710  1.4838 26.978  1.2463 -1.268278      1.937728  
1 1 1 16  -13 11 f 4.5751  2.1119 -0.3517 0.4529  -0.3517 0.4529  ?       ?       4.5751  2.1119 ?       ?      ?              ?         
1 1 1 16  -13 12 o 5.4103  1.4932 0.0000  0.0000  ?       ?       0.3052  0.1668  ?       ?      5.4103  1.4932 ?              ?         
1 1 1 16  -13 13 o 17.091  0.7603 2.6210  0.2365  3.7590  0.4668  2.2280  0.2744  19.296  1.2096 14.885  0.9216 4.411020       1.520677  
1 1 1 16  -13 14 o 10.466  1.4660 1.7057  0.2098  0.3560  0.5889  1.9019  0.2246  7.1734  2.8161 13.758  0.8161 -6.584857      2.931948  
1 1 1 16  -13 15 o 21.885  0.7512 4.8336  0.3267  4.8209  0.4903  4.8437  0.4380  21.848  1.1222 21.922  0.9990 -0.7424355E-01 1.502423  
1 1 1 16  -13 16 o 14.961  0.6448 2.2461  0.1920  2.1584  0.2571  2.3566  0.2887  14.636  0.8784 15.285  0.9443 -0.6484518     1.289654  
1 1 1 16  -13 17 f 19.537  0.6254 3.8376  0.2438  3.6255  0.3309  4.0892  0.3605  18.951  0.8730 20.122  0.8957 -1.170593      1.250773  
1 1 1 16  -12 0  o 23.471  1.2958 0.0000  0.0000  ?       ?       5.5188  0.6083  ?       ?      23.471  1.2958 ?              ?         
1 1 1 16  -12 1  o 93.531  2.8141 88.993  5.2639  88.876  7.4698  89.109  7.4191  93.463  3.9961 93.599  3.9633 -0.1351624     5.628184  
1 1 1 16  -12 2  o 53.998  2.3872 28.301  2.4874  34.272  4.2421  25.172  3.0706  58.097  3.6508 49.900  3.0768 8.197800       4.774445  
1 1 1 16  -12 3  o 67.061  2.0267 45.442  2.7181  45.055  3.8494  45.828  3.8385  66.772  2.8825 67.350  2.8497 -0.5778656     4.053333  
1 1 1 16  -12 4  o 31.800  1.1463 10.115  0.7239  8.5467  0.9930  11.894  1.0576  29.172  1.7019 34.427  1.5360 -5.254911      2.292558  
1 1 1 16  -12 5  o 39.025  1.2717 15.105  0.9746  16.386  1.5566  14.278  1.2500  40.351  1.9288 37.698  1.6579 2.653053       2.543371  
1 1 1 16  -12 6  o 36.529  1.2144 13.451  0.8829  13.054  1.3034  13.787  1.2003  36.018  1.8093 37.040  1.6203 -1.021263      2.428791  
1 1 1 16  -12 7  f 27.581  1.3936 4.7652  0.5066  12.497  1.7233  4.0339  0.5300  35.116  2.4537 20.046  1.3219 15.07060       2.787139  
1 1 1 16  -12 8  o 38.311  1.2243 14.741  0.9314  15.226  1.4135  14.369  1.2382  38.850  1.8192 37.771  1.6391 1.079109       2.448680  
1 1 1 16  -12 9  o 34.491  1.1238 11.999  0.7733  11.802  1.1294  12.173  1.0609  34.213  1.6505 34.768  1.5257 -0.5551682     2.247644  
1 1 1 16  -12 10 o 22.105  0.9170 4.8612  0.3819  5.0788  0.6691  4.7560  0.4651  22.446  1.4905 21.764  1.0686 0.6827602      1.833976  
1 1 1 16  -12 11 o 23.079  0.8778 5.2572  0.3920  5.7703  0.6544  4.9701  0.4895  23.924  1.3676 22.235  1.1008 1.688896       1.755616  
1 1 1 16  -12 12 o 16.955  0.7744 2.6248  0.2318  3.4746  0.4773  2.3627  0.2651  18.566  1.2855 15.343  0.8639 3.222605       1.548829  
1 1 1 16  -12 13 o 18.871  1.2109 3.6865  0.4475  3.2634  0.6814  4.0073  0.5933  17.862  1.9074 19.880  1.4923 -2.017679      2.421808  
1 1 1 16  -12 14 o 27.979  0.8906 7.9057  0.4981  7.5546  0.6945  8.2775  0.7148  27.337  1.2703 28.620  1.2487 -1.283171      1.781229  
1 1 1 16  -12 15 o 7.1384  0.7088 0.0000  0.0000  ?       ?       0.5116  0.1012  ?       ?      7.1384  0.7088 ?              ?         
1 1 1 16  -12 16 o 3.4905  0.6904 0.0994  0.0482  0.2046  0.0916  0.0592  0.0566  4.4125  1.0510 2.5685  0.8956 1.843959       1.380855  
1 1 1 16  -12 17 o 11.340  0.6997 0.0000  0.0000  ?       ?       1.2933  0.1587  ?       ?      11.340  0.6997 ?              ?         
1 1 1 16  -11 0  o 11.225  1.3242 0.0000  0.0000  ?       ?       1.2621  0.2973  ?       ?      11.225  1.3242 ?              ?         
1 1 1 16  -11 1  o 55.356  2.4184 31.003  2.6772  30.747  3.8040  31.255  3.7685  55.123  3.4504 55.589  3.3896 -0.4651451     4.836842  
1 1 1 16  -11 2  o 46.276  1.4533 21.390  1.3342  22.415  2.0392  20.623  1.7642  47.229  2.1588 45.323  1.9463 1.906178       2.906661  
1 1 1 16  -11 3  o 59.657  1.8080 35.854  2.1571  35.441  3.0576  36.264  3.0435  59.311  2.5776 60.003  2.5362 -0.6913567     3.616071  
1 1 1 16  -11 4  o 49.818  1.5349 24.944  1.5286  23.943  2.1289  26.011  2.1961  48.785  2.1820 50.851  2.1593 -2.066338      3.069792  
1 1 1 16  -11 5  o 5.2322  2.4494 -0.6283 0.6383  -0.6283 0.6383  ?       ?       5.2322  2.4494 ?       ?      ?              ?         
1 1 1 16  -11 6  o 69.921  3.0209 50.461  4.2244  49.980  5.9541  50.948  5.9944  69.582  4.2784 70.259  4.2659 -0.6771164     6.041776  
1 1 1 16  -11 7  o 29.149  1.0578 8.3474  0.5912  9.1849  1.0092  7.9098  0.7295  30.222  1.6697 28.077  1.2991 2.145266       2.115579  
1 1 1 16  -11 8  o 28.574  1.0193 8.2596  0.5781  7.6607  0.8521  8.7703  0.7869  27.597  1.5438 29.550  1.3314 -1.953119      2.038622  
1 1 1 16  -11 9  o 33.841  1.0932 11.300  0.7235  12.604  1.1760  10.505  0.9177  35.363  1.6627 32.319  1.4197 3.044186       2.186396  
1 1 1 16  -11 10 o 14.594  0.9287 0.0000  0.0000  ?       ?       2.1359  0.2711  ?       ?      14.594  0.9287 ?              ?         
1 1 1 16  -11 11 o 15.580  1.5201 2.4504  0.4737  2.4504  0.4737  ?       ?       15.580  1.5201 ?       ?      ?              ?         
1 1 1 16  -11 12 o 27.788  1.1570 7.8125  0.5775  7.8403  1.0900  7.8016  0.6809  27.745  1.9643 27.832  1.2232 -0.8669472E-01 2.313976  
1 1 1 16  -11 13 o 22.592  0.7793 5.1437  0.3491  5.1165  0.5285  5.1648  0.4649  22.528  1.1731 22.656  1.0261 -0.1277828     1.558515  
1 1 1 16  -11 14 o 17.655  0.6516 3.0598  0.2224  3.4209  0.3732  2.8609  0.2770  18.433  1.0125 16.877  0.8206 1.556345       1.303224  
1 1 1 16  -11 15 o 15.262  0.5348 2.3263  0.1627  2.0820  0.2214  2.6128  0.2398  14.395  0.7691 16.128  0.7434 -1.733137      1.069605  
1 1 1 16  -11 16 o 16.175  0.4974 2.6245  0.1608  2.5305  0.2221  2.7280  0.2331  15.871  0.6995 16.478  0.7073 -0.6067734     0.9948046 
1 1 1 16  -10 0  o 27.836  1.5867 7.6147  0.8521  8.4067  1.4345  7.1828  1.0593  28.917  2.4803 26.755  1.9796 2.161802       3.173474  
1 1 1 16  -10 1  o 42.557  1.3422 18.030  1.1315  19.154  1.7446  17.214  1.4865  43.685  1.9968 41.429  1.7941 2.256199       2.684388  
1 1 1 16  -10 2  o 43.912  1.3702 19.239  1.1943  20.252  1.8221  18.475  1.5815  44.912  2.0285 42.912  1.8427 2.000359       2.740478  
1 1 1 16  -10 3  o 71.194  2.1356 51.165  3.0406  50.578  4.2765  51.765  4.3241  70.780  3.0210 71.607  3.0193 -0.8262177     4.271141  
1 1 1 16  -10 4  o 69.232  2.0767 48.399  2.8753  47.847  4.0405  48.966  4.0925  68.833  2.9350 69.632  2.9387 -0.7991562     4.153312  
1 1 1 16  -10 5  o 68.523  2.9370 48.033  4.0247  47.334  5.6491  48.754  5.7354  68.017  4.1527 69.029  4.1544 -1.012039      5.874018  
1 1 1 16  -10 6  o 48.598  1.4926 23.461  1.4308  25.737  2.2542  21.925  1.8517  50.524  2.2308 46.673  1.9837 3.851307       2.985234  
1 1 1 16  -10 7  o 39.422  1.2519 15.551  0.9844  14.310  1.3382  17.015  1.4533  37.717  1.7740 41.128  1.7668 -3.411644      2.503714  
1 1 1 16  -10 8  o 15.238  1.0970 2.5319  0.2708  1.9973  0.5573  2.6971  0.3098  14.069  1.9806 16.406  0.9441 -2.336530      2.194089  
1 1 1 16  -10 9  o 5.2626  2.3367 -0.1755 0.4938  -0.1755 0.4938  ?       ?       5.2626  2.3367 ?       ?      ?              ?         
1 1 1 16  -10 10 o 16.999  0.8997 3.0208  0.2741  2.6352  0.5003  3.1862  0.3277  16.171  1.5469 17.826  0.9191 -1.654242      1.799309  
1 1 1 16  -10 11 o 8.8456  2.7273 0.8076  0.5301  0.8076  0.5301  ?       ?       8.8456  2.7273 ?       ?      ?              ?         
1 1 1 16  -10 12 o 18.141  0.8851 0.0000  0.0000  ?       ?       3.3032  0.3211  ?       ?      18.141  0.8851 ?              ?         
1 1 1 16  -10 13 o 23.257  0.7780 5.3498  0.3547  5.9184  0.5714  4.9933  0.4525  24.233  1.1789 22.281  1.0154 1.951988       1.555905  
1 1 1 16  -10 14 o 15.851  0.7092 2.5236  0.2024  2.5422  0.3813  2.5162  0.2388  15.869  1.2014 15.833  0.7541 0.3574371E-01  1.418451  
1 1 1 16  -10 15 o 14.611  0.4741 2.1412  0.1385  2.0501  0.1935  2.2369  0.1983  14.292  0.6769 14.930  0.6640 -0.6379423     0.9482666 
1 1 1 16  -9  0  f 74.561  2.2302 56.027  3.3255  55.408  4.6787  56.658  4.7277  74.145  3.1551 74.978  3.1527 -0.8322754     4.460329  
1 1 1 16  -9  1  o 13.056  1.4046 1.8081  0.2801  1.6291  0.6183  1.8544  0.3142  12.502  2.5611 13.610  1.1543 -1.108019      2.809232  
1 1 1 16  -9  2  f 70.074  2.1001 49.178  2.9298  46.310  3.9217  52.801  4.4073  67.791  2.8925 72.356  3.0455 -4.565674      4.200219  
1 1 1 16  -9  3  o 76.243  2.2781 58.700  3.4720  59.622  5.0067  57.845  4.8189  76.810  3.2591 75.675  3.1839 1.135139       4.556243  
1 1 1 16  -9  4  f 21.697  1.4253 5.0064  0.5831  3.4982  0.8899  6.1412  0.7719  18.646  2.3863 24.749  1.5595 -6.102921      2.850684  
1 1 1 16  -9  5  o 8.6048  1.3177 0.0000  0.0000  ?       ?       0.7420  0.2268  ?       ?      8.6048  1.3177 ?              ?         
1 1 1 16  -9  6  o 43.433  1.3395 18.975  1.1632  18.617  1.6553  19.324  1.6349  43.024  1.9236 43.841  1.8646 -0.8175163     2.679028  
1 1 1 16  -9  7  o 43.391  1.3349 18.827  1.1498  19.916  1.7550  18.008  1.5220  44.471  1.9732 42.312  1.7985 2.159184       2.669890  
1 1 1 16  -9  8  o 50.848  1.5406 25.942  1.5566  27.647  2.3657  24.641  2.0671  52.290  2.2621 49.405  2.0920 2.885067       3.081149  
1 1 1 16  -9  9  o 19.456  0.8662 3.8455  0.3152  3.6710  0.5477  3.9319  0.3855  19.107  1.4332 19.804  0.9732 -0.6966801     1.732405  
1 1 1 16  -9  10 o 39.269  1.2097 15.565  0.9494  15.445  1.3647  15.678  1.3218  39.115  1.7445 39.423  1.6764 -0.3083344     2.419371  
1 1 1 16  -9  11 o 8.5170  1.4171 0.8516  0.2537  0.2859  0.4299  1.1537  0.3142  6.3370  2.4242 10.697  1.4685 -4.360013      2.834287  
1 1 1 16  -9  12 o 23.217  1.1751 5.4255  0.5456  5.4255  0.5456  ?       ?       23.217  1.1751 ?       ?      ?              ?         
1 1 1 16  -9  13 o 26.089  1.1611 6.8504  0.5991  7.2772  0.9294  6.5471  0.7836  26.756  1.7369 25.422  1.5412 1.333612       2.322104  
1 1 1 16  -9  14 o 6.0427  0.6490 0.2831  0.0675  0.6600  0.1386  0.1659  0.0773  8.1043  0.8550 3.9811  0.9767 4.123217       1.298062  
1 1 1 16  -9  15 o 12.924  0.5538 1.6650  0.1423  1.5619  0.1892  1.7991  0.2159  12.469  0.7586 13.379  0.8069 -0.9093285     1.107507  
1 1 1 16  -8  0  o 99.026  2.9533 99.118  5.8413  95.973  8.0131  102.686 8.5331  97.371  4.1147 100.682 4.2377 -3.311073      5.906698  
1 1 1 16  -8  1  o 92.079  2.7580 85.666  5.0731  82.967  6.9715  88.703  7.3963  90.554  3.8493 93.603  3.9509 -3.048782      5.516043  
1 1 1 16  -8  2  o 83.324  2.4889 70.079  4.1435  67.992  5.7055  72.408  6.0271  82.024  3.4780 84.624  3.5611 -2.600441      4.977742  
1 1 1 16  -8  3  o 78.107  3.3249 62.230  5.1898  60.573  7.1651  64.059  7.5273  77.033  4.6507 79.182  4.7532 -2.149284      6.649898  
1 1 1 16  -8  4  o 65.791  2.8019 43.992  3.6864  43.300  5.1755  44.704  5.2522  65.265  3.9650 66.316  3.9599 -1.050896      5.603781  
1 1 1 16  -8  5  f 44.983  1.3759 20.318  1.2365  20.486  1.7950  20.166  1.7057  45.156  1.9876 44.810  1.9032 0.3455505      2.751883  
1 1 1 16  -8  6  o 22.757  0.9153 5.2067  0.4000  5.1371  0.6639  5.2463  0.5012  22.629  1.4669 22.885  1.0951 -0.2551708     1.830568  
1 1 1 16  -8  7  o 18.908  1.4826 3.5891  0.5607  3.5891  0.5607  ?       ?       18.908  1.4826 ?       ?      ?              ?         
1 1 1 16  -8  8  o 22.706  0.8802 5.2295  0.3910  4.8764  0.6090  5.4771  0.5100  22.038  1.3818 23.374  1.0909 -1.335825      1.760469  
1 1 1 16  -8  9  o 15.739  0.8229 2.1827  0.2181  3.0755  0.4884  1.9602  0.2438  17.492  1.3961 13.987  0.8716 3.505314       1.645847  
1 1 1 16  -8  10 o 13.144  1.0872 1.4763  0.2632  2.6366  0.4992  1.0295  0.3098  16.178  1.5429 10.110  1.5322 6.068592       2.174464  
1 1 1 16  -8  11 o 25.894  1.1266 0.0000  0.0000  ?       ?       6.7372  0.5835  ?       ?      25.894  1.1266 ?              ?         
1 1 1 16  -8  12 o 23.435  0.7698 5.5253  0.3588  5.4960  0.5356  5.5491  0.4834  23.371  1.1458 23.498  1.0285 -0.1268311     1.539687  
1 1 1 16  -8  13 o 19.984  0.7949 3.9957  0.3077  3.9195  0.3879  4.1251  0.5056  19.745  0.9821 20.224  1.2501 -0.4781418     1.589730  
1 1 1 16  -8  14 o 19.692  0.6092 3.8981  0.2398  3.8275  0.3419  3.9665  0.3365  19.514  0.8760 19.869  0.8469 -0.3546638     1.218390  
1 1 1 16  -7  0  o 120.486 3.6118 147.655 8.6998  144.778 12.093  150.741 12.525  119.287 5.0690 121.686 5.1463 -2.399414      7.223526  
1 1 1 16  -7  1  o 67.942  2.0267 46.293  2.7476  44.267  3.7343  48.685  4.0572  66.334  2.8148 69.550  2.9167 -3.215866      4.053399  
1 1 1 16  -7  2  o 93.244  2.7815 88.037  5.1851  86.442  7.2106  89.744  7.4614  92.379  3.9027 94.108  3.9643 -1.728874      5.562963  
1 1 1 16  -7  3  o 62.816  2.6717 39.989  3.3563  39.896  4.7713  40.081  4.7221  62.738  3.8026 62.894  3.7540 -0.1564484     5.343447  
1 1 1 16  -7  4  o 57.786  1.7377 33.510  2.0030  34.801  2.9623  32.422  2.7186  58.799  2.5190 56.772  2.3943 2.026878       3.475357  
1 1 1 16  -7  5  o 50.695  1.5309 25.731  1.5481  24.395  2.0982  27.328  2.2935  49.261  2.1297 52.129  2.1998 -2.868080      3.061815  
1 1 1 16  -7  6  o 33.132  1.0708 10.700  0.6875  12.258  1.1515  9.8367  0.8570  34.943  1.6477 31.321  1.3681 3.622055       2.141618  
1 1 1 16  -7  7  o 40.184  1.2340 16.146  0.9855  17.000  1.4941  15.488  1.3112  41.110  1.8172 39.258  1.6700 1.852581       2.467996  
1 1 1 16  -7  8  o 12.521  1.6138 1.5763  0.4041  1.5763  0.4041  ?       ?       12.521  1.6138 ?       ?      ?              ?         
1 1 1 16  -7  9  o 24.821  0.8628 6.2184  0.4259  5.7530  0.6206  6.6328  0.5856  23.932  1.2965 25.710  1.1388 -1.777964      1.725675  
1 1 1 16  -7  10 f 22.564  0.9630 5.1143  0.4296  5.0789  0.5654  5.1626  0.6608  22.481  1.2575 22.647  1.4588 -0.1655388     1.926026  
1 1 1 16  -7  11 o 5.5698  2.5305 -0.3456 0.6141  -0.3456 0.6141  ?       ?       5.5698  2.5305 ?       ?      ?              ?         
1 1 1 16  -7  12 o 17.502  0.7405 3.0367  0.2571  3.6343  0.3882  2.5696  0.3431  19.017  1.0205 15.986  1.0732 3.030622       1.480958  
1 1 1 16  -7  13 o 23.275  1.0617 5.4521  0.4942  5.4521  0.4942  ?       ?       23.275  1.0617 ?       ?      ?              ?         
1 1 1 16  -7  14 o 10.563  0.5928 1.1184  0.1252  1.1184  0.1252  ?       ?       10.563  0.5928 ?       ?      ?              ?         
1 1 1 16  -6  0  o 111.440 3.3346 125.970 7.4304  127.966 10.649  124.077 10.373  112.291 4.7417 110.589 4.6897 1.702087       6.669157  
1 1 1 16  -6  1  o 124.955 4.6435 161.339 10.947  161.781 13.448  160.470 18.847  125.865 5.3422 124.044 7.5967 1.821114       9.287011  
1 1 1 16  -6  2  o 46.297  1.7860 19.099  1.3929  17.285  1.5586  26.293  3.1045  41.514  1.8772 51.079  3.0389 -9.564796      3.571943  
1 1 1 16  -6  3  o 39.493  1.7255 15.690  1.3623  15.208  1.9314  16.168  1.9218  38.885  2.4835 40.102  2.3961 -1.216591      3.450983  
1 1 1 16  -6  4  o 42.102  1.2951 17.543  1.0814  15.983  1.4213  19.688  1.6664  39.913  1.7806 44.290  1.8812 -4.376842      2.590229  
1 1 1 16  -6  5  o 51.166  1.5378 26.323  1.5732  26.418  2.2530  26.232  2.1976  51.254  2.1979 51.079  2.1512 0.1752281      3.075501  
1 1 1 16  -6  6  o 47.528  1.4372 22.721  1.3660  22.250  1.9141  23.210  1.9500  47.026  2.0351 48.031  2.0300 -1.004280      2.874461  
1 1 1 16  -6  7  o 21.728  0.8334 4.7961  0.3562  4.3107  0.5383  5.1743  0.4751  20.731  1.2983 22.725  1.0454 -1.993879      1.666868  
1 1 1 16  -6  8  o 27.317  0.8915 7.3942  0.4784  7.9690  0.7628  7.0215  0.6141  28.174  1.3537 26.460  1.1605 1.714012       1.783059  
1 1 1 16  -6  9  o 42.109  1.5464 18.126  1.2425  17.394  2.0742  18.535  1.5518  41.356  2.5078 42.863  1.8101 -1.506954      3.092842  
1 1 1 16  -6  10 o 39.457  1.4410 16.009  1.1179  17.542  1.5002  14.095  1.6765  41.670  1.8001 37.244  2.2507 4.425655       2.881993  
1 1 1 16  -6  11 o 13.354  0.5818 1.8092  0.1526  1.6615  0.2337  1.9190  0.2014  12.869  0.9079 13.838  0.7278 -0.9694672     1.163621  
1 1 1 16  -6  12 o 28.489  1.2925 8.1295  0.7215  8.8182  1.1602  7.6951  0.9213  29.423  1.9715 27.556  1.6718 1.866508       2.584902  
1 1 1 16  -6  13 o 15.022  0.6506 2.2487  0.1928  2.8192  0.2866  1.7765  0.2607  16.754  0.8552 13.291  0.9807 3.463447       1.301179  
1 1 1 16  -6  14 o 9.2469  0.4148 0.8658  0.0724  0.8302  0.1238  0.8843  0.0891  9.0973  0.6806 9.3966  0.4744 -0.2992144     0.8296461 
1 1 1 16  -5  0  o 124.321 3.7272 157.206 9.2581  153.191 12.754  161.679 13.460  122.675 5.1983 125.966 5.3429 -3.290352      7.454438  
1 1 1 16  -5  1  o 47.212  2.0516 22.360  1.9372  22.360  1.9372  ?       ?       47.212  2.0516 ?       ?      ?              ?         
1 1 1 16  -5  2  o 116.141 5.0471 140.744 11.723  140.945 16.579  140.542 16.579  116.228 7.1323 116.054 7.1430 0.1736679      10.09414  
1 1 1 16  -5  3  o 44.555  1.7282 19.443  1.4180  21.299  2.6212  18.676  1.6861  45.974  2.8508 43.137  1.9543 2.836723       3.456378  
1 1 1 16  -5  4  o 72.718  2.1811 53.380  3.1704  52.527  4.3995  54.301  4.5729  72.123  3.0500 73.314  3.1187 -1.191322      4.362214  
1 1 1 16  -5  5  o 61.353  2.2456 38.221  2.6150  38.492  3.2327  37.709  4.4478  61.787  2.6160 60.920  3.6506 0.8673897      4.491105  
1 1 1 16  -5  6  o 40.871  1.2436 16.697  1.0111  17.601  1.5250  15.987  1.3507  41.846  1.8221 39.895  1.6929 1.950844       2.487157  
1 1 1 16  -5  7  o 14.759  0.8853 0.0000  0.0000  ?       ?       2.1813  0.2613  ?       ?      14.759  0.8853 ?              ?         
1 1 1 16  -5  8  o 23.589  1.2008 5.5826  0.5665  5.5826  0.5665  ?       ?       23.589  1.2008 ?       ?      ?              ?         
1 1 1 16  -5  9  o 35.218  1.3248 11.883  0.8238  13.909  1.6563  11.217  0.9495  37.037  2.2360 33.398  1.4215 3.638744       2.649629  
1 1 1 16  -5  10 o 11.449  0.6034 1.3121  0.1337  1.3215  0.2191  1.3065  0.1687  11.478  0.9544 11.420  0.7387 0.5871105E-01  1.206862  
1 1 1 16  -5  11 o 12.962  0.6732 0.0000  0.0000  ?       ?       1.6833  0.1745  ?       ?      12.962  0.6732 ?              ?         
1 1 1 16  -5  12 o 21.496  1.0961 4.7255  0.4630  4.3631  0.7085  4.9956  0.6116  20.743  1.7079 22.250  1.3745 -1.507111      2.192253  
1 1 1 16  -5  13 o 29.331  0.8904 8.6886  0.5223  8.5151  0.7351  8.8655  0.7421  29.034  1.2660 29.628  1.2524 -0.5946293     1.780802  
1 1 1 16  -4  0  o 69.695  2.0838 48.681  2.8956  46.675  3.9149  51.104  4.3026  68.125  2.8733 71.264  3.0188 -3.138504      4.167619  
1 1 1 16  -4  1  o 108.299 3.2430 119.085 7.0182  116.177 9.6843  122.300 10.185  106.930 4.5283 109.667 4.6437 -2.736778      6.486080  
1 1 1 16  -4  2  o 43.890  2.0199 18.672  1.7360  23.252  2.8278  15.902  2.1993  48.036  2.9434 39.743  2.7669 8.293606       4.039702  
1 1 1 16  -4  3  o 113.819 4.2640 133.540 9.0703  135.943 15.990  132.401 11.013  113.873 7.0212 113.765 4.8404 0.1078033      8.528024  
1 1 1 16  -4  4  o 96.742  2.9023 95.209  5.6106  93.047  7.7442  97.597  8.1398  95.610  4.0499 97.873  4.1584 -2.262695      5.804593  
1 1 1 16  -4  6  o 34.433  1.1167 11.908  0.7686  12.006  1.0721  11.804  1.1025  34.582  1.5501 34.284  1.6079 0.2976875      2.233406  
1 1 1 16  -4  7  o 93.487  2.8374 90.103  5.3050  90.770  7.5469  89.452  7.4588  93.823  4.0219 93.151  4.0036 0.6712036      5.674886  
1 1 1 16  -4  8  o 57.245  1.7155 33.157  1.9598  34.429  2.8871  32.071  2.6688  58.242  2.4785 56.247  2.3724 1.994854       3.430917  
1 1 1 16  -4  9  o 26.129  0.9752 6.8186  0.4758  6.9940  0.8447  6.7370  0.5758  26.348  1.6030 25.909  1.1111 0.4386368      1.950401  
1 1 1 16  -4  10 o 36.757  1.3400 13.880  0.9656  14.910  1.2770  12.505  1.4756  38.425  1.6616 35.088  2.1027 3.337334       2.680012  
1 1 1 16  -4  11 o 14.980  0.5663 2.2216  0.1627  2.3508  0.2755  2.1525  0.2015  15.305  0.9001 14.656  0.6875 0.6488438      1.132655  
1 1 1 16  -4  12 o 35.566  1.5643 12.963  1.1124  12.699  1.5781  13.223  1.5684  35.195  2.2419 35.937  2.1821 -0.7426033     3.128550  
1 1 1 16  -4  13 o 21.762  0.6873 4.7233  0.2954  5.0215  0.4610  4.5155  0.3848  22.331  1.0322 21.193  0.9078 1.138262       1.374553  
1 1 1 16  -4  14 o 25.460  0.9449 6.5608  0.4499  6.5955  0.7916  6.5443  0.5469  25.450  1.5553 25.471  1.0735 -0.2117729E-01 1.889765  
1 1 1 16  -3  0  o 72.943  2.1802 53.581  3.1806  53.690  4.5016  53.472  4.4945  73.017  3.0826 72.868  3.0840 0.1486053      4.360453  
1 1 1 16  -3  1  o 80.454  2.4017 65.352  3.8645  65.370  5.4615  65.334  5.4691  80.466  3.3937 80.442  3.3994 0.2355957E-01  4.803406  
1 1 1 16  -3  2  f 75.960  2.8428 56.850  3.8998  54.682  4.5755  62.607  7.4563  73.617  3.1076 78.303  4.7612 -4.686058      5.685597  
1 1 1 16  -3  3  o 102.627 4.4520 108.918 9.0934  116.500 13.699  102.946 12.158  105.680 6.4815 99.575  6.1051 6.105179       8.904020  
1 1 1 16  -3  4  o 41.995  1.3081 17.641  1.0965  18.760  1.6135  16.681  1.4945  43.226  1.8664 40.764  1.8332 2.462372       2.616109  
1 1 1 16  -3  5  o 42.700  1.3172 18.295  1.1239  19.063  1.6293  17.597  1.5524  43.553  1.8705 41.846  1.8549 1.706604       2.634310  
1 1 1 16  -3  6  o 89.542  2.7111 82.140  4.8496  84.562  7.0628  79.979  6.6707  90.755  3.8911 88.328  3.7761 2.426910       5.422144  
1 1 1 16  -3  7  o 47.368  1.4482 22.635  1.3719  22.976  1.9428  22.296  1.9374  47.726  2.0354 47.010  2.0606 0.7158890      2.896342  
1 1 1 16  -3  8  o 19.025  1.0944 0.0000  0.0000  ?       ?       3.6310  0.4164  ?       ?      19.025  1.0944 ?              ?         
1 1 1 16  -3  9  o 37.884  1.1743 14.475  0.8897  14.685  1.2585  14.265  1.2579  38.161  1.6489 37.607  1.6724 0.5547752      2.348563  
1 1 1 16  -3  10 o 33.824  1.4320 11.580  0.9661  12.142  1.4312  11.109  1.3094  34.563  2.0705 33.084  1.9789 1.479359       2.864086  
1 1 1 16  -3  11 o 49.978  1.5070 25.515  1.5062  25.626  2.1479  25.408  2.1127  50.078  2.1445 49.878  2.1178 0.1996384      3.014008  
1 1 1 16  -3  12 o 19.941  0.6500 3.9589  0.2549  4.1906  0.4033  3.8047  0.3290  20.415  0.9878 19.466  0.8450 0.9482536      1.299954  
1 1 1 16  -3  13 o 18.969  0.8264 0.0000  0.0000  ?       ?       3.6144  0.3135  ?       ?      18.969  0.8264 ?              ?         
1 1 1 16  -3  14 o 22.292  0.6991 5.0076  0.3107  5.0148  0.4583  5.0014  0.4226  22.300  1.0276 22.284  0.9482 0.1600838E-01  1.398228  
1 1 1 16  -2  0  o 30.868  1.0527 9.5455  0.6495  9.5395  0.9029  9.5520  0.9350  30.859  1.4629 30.878  1.5140 -0.1832390E-01 2.105335  
1 1 1 16  -2  1  o 48.014  1.4714 23.112  1.4119  24.013  2.0444  22.290  1.9523  48.907  2.0901 47.121  2.0715 1.786007       2.942711  
1 1 1 16  -2  2  o 65.925  1.9728 43.779  2.6005  44.555  3.7268  43.042  3.6305  66.492  2.8024 65.358  2.7774 1.134201       3.945565  
1 1 1 16  -2  3  o 42.122  1.9145 17.668  1.6024  19.911  2.4397  15.966  2.1251  44.440  2.7450 39.803  2.6695 4.636543       3.828958  
1 1 1 16  -2  4  o 33.163  1.0676 11.006  0.7062  10.729  0.9589  11.335  1.0439  32.711  1.4657 33.616  1.5527 -0.9053040     2.135220  
1 1 1 16  -2  5  o 11.741  1.2357 1.3818  0.2901  1.3818  0.2901  ?       ?       11.741  1.2357 ?       ?      ?              ?         
1 1 1 16  -2  6  o 25.437  1.2494 6.4895  0.6356  6.4895  0.6356  ?       ?       25.437  1.2494 ?       ?      ?              ?         
1 1 1 16  -2  7  o 28.237  0.9271 8.0076  0.5234  8.2094  0.7383  7.8037  0.7421  28.596  1.2910 27.877  1.3311 0.7191143      1.854292  
1 1 1 16  -2  8  o 68.892  2.0856 48.632  2.8735  48.558  4.0447  48.708  4.0829  68.846  2.9375 68.938  2.9613 -0.9246826E-01 4.171135  
1 1 1 16  -2  9  o 34.836  1.0978 12.172  0.7628  13.145  1.1300  11.358  1.0338  36.106  1.5649 33.566  1.5399 2.539703       2.195508  
1 1 1 16  -2  10 o 16.196  0.9928 0.0000  0.0000  ?       ?       2.6342  0.3216  ?       ?      16.196  0.9928 ?              ?         
1 1 1 16  -2  11 o 22.510  0.7843 5.0502  0.3499  4.7737  0.4596  5.4315  0.5395  21.790  1.0545 23.230  1.1613 -1.439627      1.568680  
1 1 1 16  -2  12 o 24.573  1.1304 6.0877  0.5556  6.0877  0.5556  ?       ?       24.573  1.1304 ?       ?      ?              ?         
1 1 1 16  -2  13 o 9.3541  1.1122 0.4866  0.1434  1.6983  0.4604  0.3563  0.1509  12.889  1.7859 5.8194  1.3261 7.069431       2.224347  
1 1 1 16  -2  14 o 20.095  0.6725 4.0774  0.2694  3.7218  0.3824  4.4280  0.3797  19.216  0.9949 20.975  0.9052 -1.758108      1.345066  
1 1 1 16  -1  0  o 42.577  1.8458 18.183  1.5718  18.183  1.5718  ?       ?       42.577  1.8458 ?       ?      ?              ?         
1 1 1 16  -1  1  o 19.298  0.9064 3.7320  0.3495  3.7794  0.4855  3.6810  0.5035  19.426  1.2497 19.170  1.3132 0.2560444      1.812782  
1 1 1 16  -1  2  o 56.629  1.7061 32.174  1.9277  31.004  2.6199  33.555  2.8465  55.517  2.3596 57.741  2.4649 -2.223839      3.412230  
1 1 1 16  -1  3  o 24.056  1.6943 5.7600  0.7762  8.5358  1.1779  3.6297  1.0319  29.145  2.0208 18.968  2.7201 10.17694       3.388589  
1 1 1 16  -1  4  o 53.147  2.3123 28.676  2.4567  29.536  3.5386  27.874  3.4135  53.914  3.2817 52.381  3.2584 1.532879       4.624557  
1 1 1 16  -1  5  o 12.262  0.7562 1.4796  0.1837  1.3106  0.2405  1.7163  0.2845  11.437  1.0515 13.087  1.0871 -1.650225      1.512411  
1 1 1 16  -1  6  o 28.889  0.9346 8.3691  0.5391  8.2451  0.7394  8.5099  0.7877  28.664  1.2898 29.115  1.3528 -0.4514904     1.869102  
1 1 1 16  -1  7  o 58.959  1.7770 35.303  2.0937  36.335  3.0367  34.368  2.8906  59.769  2.5404 58.150  2.4855 1.618782       3.554056  
1 1 1 16  -1  8  o 36.708  1.1334 13.556  0.8312  14.164  1.2098  13.012  1.1440  37.485  1.6137 35.932  1.5919 1.552551       2.266786  
1 1 1 16  -1  9  o 49.854  1.5161 25.174  1.5068  26.677  2.2420  23.935  2.0350  51.186  2.1900 48.521  2.0971 2.665855       3.032105  
1 1 1 16  -1  10 o 8.8038  0.6257 0.7506  0.1031  0.4384  0.1335  1.2136  0.1625  6.6055  1.0102 11.002  0.7387 -4.396655      1.251457  
1 1 1 16  -1  11 o 6.6636  0.7662 0.5131  0.0976  0.0760  0.1364  0.9706  0.1396  3.4889  1.3584 9.8382  0.7093 -6.349352      1.532440  
1 1 1 16  -1  12 o 18.825  0.6886 3.5135  0.2572  4.0048  0.3953  3.1529  0.3387  19.948  0.9907 17.703  0.9565 2.244537       1.377138  
1 1 1 16  -1  13 o 15.745  0.9261 0.0000  0.0000  ?       ?       2.4961  0.2916  ?       ?      15.745  0.9261 ?              ?         
1 1 1 16  -1  14 o 20.178  0.6737 4.0192  0.2637  4.4540  0.4380  3.7719  0.3303  21.000  1.0428 19.357  0.8533 1.643110       1.347458  
1 1 1 16  -1  15 o 12.690  0.5513 1.6674  0.1327  1.4639  0.2186  1.7862  0.1670  12.044  0.9074 13.336  0.6262 -1.291512      1.102504  
1 1 1 16  0   0  o 54.810  1.6638 30.199  1.8237  30.590  2.6017  29.821  2.5571  55.158  2.3584 54.461  2.3476 0.6963806      3.327655  
1 1 1 16  0   1  o 102.329 3.0712 106.803 6.2851  107.600 8.9412  106.024 8.8366  102.702 4.3530 101.956 4.3336 0.7457428      6.142312  
1 1 1 16  0   2  o 99.586  2.9927 101.007 5.9485  105.291 8.7547  97.332  8.1076  101.503 4.3125 97.668  4.1506 3.834366       5.985402  
1 1 1 16  0   3  o 18.210  0.7810 3.2507  0.2803  2.9304  0.3609  3.7377  0.4450  17.105  1.0549 19.315  1.1519 -2.209965      1.561989  
1 1 1 16  0   4  o 42.525  1.8983 18.307  1.6129  18.249  2.2300  18.371  2.3356  42.466  2.6256 42.584  2.7424 -0.1176529     3.796654  
1 1 1 16  0   5  o 43.816  1.6623 19.092  1.3418  20.234  2.4591  18.607  1.6011  44.645  2.7540 42.987  1.8623 1.657795       3.324592  
1 1 1 16  0   6  o 82.875  2.5182 70.772  4.1703  72.622  6.0503  69.099  5.7561  83.872  3.6068 81.877  3.5151 1.995125       5.036388  
1 1 1 16  0   7  o 37.579  1.1594 14.218  0.8704  13.935  1.1988  14.533  1.2659  37.189  1.6117 37.969  1.6670 -0.7798080     2.318740  
1 1 1 16  0   8  o 35.266  1.0923 12.541  0.7702  12.543  1.0759  12.540  1.1031  35.272  1.5251 35.261  1.5642 0.1067734E-01  2.184650  
1 1 1 16  0   10 o 18.619  0.6806 3.4580  0.2517  3.2874  0.3338  3.6830  0.3833  18.094  0.9225 19.144  1.0010 -1.050812      1.361246  
1 1 1 16  0   11 o 2.7268  1.1036 0.0000  0.0000  ?       ?       0.0312  0.0936  ?       ?      2.7268  1.1036 ?              ?         
1 1 1 16  0   12 o 36.539  1.3667 13.760  0.9574  13.918  1.1997  13.481  1.5886  36.968  1.6227 36.110  2.1996 0.8575172      2.733366  
1 1 1 16  0   13 o 27.991  0.9209 7.9262  0.5142  7.7483  0.6998  8.1352  0.7583  27.660  1.2649 28.321  1.3387 -0.6608047     1.841753  
1 1 1 16  0   14 o 28.199  1.3992 8.2660  0.7869  8.3906  1.0787  8.1243  1.1505  28.469  1.8944 27.928  2.0597 0.5417080      2.798464  
1 1 1 16  0   15 o 3.8729  1.0328 -0.0242 0.0849  0.3353  0.2383  -0.0765 0.0909  5.7133  1.8387 2.0324  0.9412 3.680934       2.065643  
1 1 1 16  1   0  o 34.734  1.2901 12.255  0.8715  12.794  1.1237  11.440  1.3804  35.721  1.5729 33.747  2.0452 1.974258       2.580120  
1 1 1 16  1   1  o 48.068  1.4523 23.182  1.3946  24.048  2.0324  22.411  1.9173  48.912  2.0776 47.224  2.0300 1.688366       2.904668  
1 1 1 16  1   2  o 36.175  1.1238 13.052  0.8098  14.047  1.2133  12.252  1.0876  37.409  1.6217 34.942  1.5563 2.466484       2.247623  
1 1 1 16  1   3  o 40.417  1.2389 16.409  1.0004  16.166  1.3799  16.678  1.4525  40.105  1.7203 40.728  1.7831 -0.6225662     2.477727  
1 1 1 16  1   4  o 26.389  0.8681 6.9214  0.4559  7.6453  0.6875  6.3530  0.6092  27.609  1.2450 25.169  1.2102 2.439281       1.736260  
1 1 1 16  1   5  o 86.326  3.8603 79.603  6.6509  83.099  9.7944  76.612  9.0602  87.965  5.5672 84.686  5.3493 3.278946       7.720637  
1 1 1 16  1   6  f 63.568  2.3831 41.669  2.8499  41.800  4.9448  41.604  3.4874  63.303  3.9056 63.832  2.7317 -0.5290604     4.766134  
1 1 1 16  1   7  o 13.479  0.6081 1.8061  0.1632  1.6425  0.2193  2.0093  0.2444  12.800  0.8567 14.158  0.8631 -1.357165      1.216101  
1 1 1 16  1   8  o 29.541  0.9396 8.7048  0.5521  9.6093  0.8361  8.0053  0.7352  30.885  1.3535 28.197  1.3037 2.687866       1.879221  
1 1 1 16  1   9  o 8.8067  0.6766 0.8203  0.1109  0.4859  0.1586  1.1401  0.1551  6.9492  1.1412 10.664  0.7273 -3.714970      1.353282  
1 1 1 16  1   10 o 28.210  1.2588 8.0317  0.7102  8.0317  0.7102  ?       ?       28.210  1.2588 ?       ?      ?              ?         
1 1 1 16  1   11 o 23.493  0.8175 5.1752  0.3687  7.1016  0.6409  4.2218  0.4508  26.521  1.2082 20.465  1.1015 6.055904       1.634959  
1 1 1 16  1   12 o 31.122  1.4185 0.0000  0.0000  ?       ?       9.8421  0.8830  ?       ?      31.122  1.4185 ?              ?         
1 1 1 16  1   13 o 19.049  0.8103 3.6512  0.3050  3.5346  0.3989  3.8153  0.4733  18.701  1.0667 19.397  1.2201 -0.6966686     1.620631  
1 1 1 16  1   14 o 16.355  1.1358 2.7141  0.3715  2.7141  0.3715  ?       ?       16.355  1.1358 ?       ?      ?              ?         
1 1 1 16  1   15 o 17.376  1.2964 3.2287  0.4352  3.4377  0.5609  2.9125  0.6899  18.219  1.5393 16.533  2.0864 1.685982       2.592719  
1 1 1 16  1   16 o 19.629  0.9120 3.9988  0.3401  3.8217  0.5714  4.0960  0.4233  19.203  1.4877 20.055  1.0554 -0.8528385     1.824082  
1 1 1 16  2   0  o 54.826  2.3164 30.292  2.5285  32.247  3.7992  28.738  3.3877  56.383  3.3690 53.268  3.1799 3.115330       4.632705  
1 1 1 16  2   1  o 57.210  2.1145 32.545  2.2277  31.603  2.6557  34.781  4.0920  55.981  2.3720 58.439  3.5011 -2.458485      4.228949  
1 1 1 16  2   2  o 59.490  1.7839 35.768  2.1218  36.375  3.0458  35.196  2.9575  59.975  2.5392 59.004  2.5062 0.9713974      3.567727  
1 1 1 16  2   3  o 37.614  1.1597 14.163  0.8691  13.580  1.1702  14.880  1.2980  36.760  1.5916 38.468  1.6871 -1.708000      2.319415  
1 1 1 16  2   4  o 33.615  1.0657 11.325  0.7140  10.968  0.9643  11.759  1.0623  33.035  1.4595 34.195  1.5533 -1.160038      2.131409  
1 1 1 16  2   5  o 25.123  0.8472 6.2386  0.4224  7.2423  0.6468  5.4923  0.5577  26.857  1.2041 23.389  1.1922 3.467934       1.694481  
1 1 1 16  2   6  o 55.624  2.1162 31.365  2.1556  30.685  2.5651  32.998  3.9766  54.917  2.3355 56.331  3.5297 -1.414162      4.232437  
1 1 1 16  2   7  o 24.953  1.3664 6.3443  0.6768  6.5842  0.9141  6.0533  1.0069  25.502  1.7922 24.404  2.0630 1.098249       2.732718  
1 1 1 16  2   8  o 49.760  1.5131 25.266  1.5047  26.015  2.1806  24.586  2.0789  50.452  2.1611 49.067  2.1184 1.384735       3.026201  
1 1 1 16  2   9  o 27.108  1.1133 7.5598  0.5746  7.0537  0.9560  7.8460  0.7190  26.329  1.8156 27.888  1.2891 -1.558632      2.226669  
1 1 1 16  2   10 o 17.300  0.9727 3.0114  0.3365  3.0114  0.3365  ?       ?       17.300  0.9727 ?       ?      ?              ?         
1 1 1 16  2   11 o 30.195  1.3474 9.2430  0.8137  9.2430  0.8137  ?       ?       30.195  1.3474 ?       ?      ?              ?         
1 1 1 16  2   12 o 11.026  0.8427 0.0000  0.0000  ?       ?       1.2229  0.1858  ?       ?      11.026  0.8427 ?              ?         
1 1 1 16  2   13 o 17.701  0.7200 2.9083  0.2409  3.9980  0.4369  2.4321  0.2888  19.874  1.0992 15.527  0.9301 4.346465       1.439911  
1 1 1 16  2   14 o 2.1629  1.0734 0.0000  0.0000  ?       ?       -0.4157 0.1764  ?       ?      2.1629  1.0734 ?              ?         
1 1 1 16  2   15 o 14.450  0.9517 0.0000  0.0000  ?       ?       2.1187  0.2750  ?       ?      14.450  0.9517 ?              ?         
1 1 1 16  2   16 o 5.1692  1.5664 0.0516  0.2931  0.2260  0.3493  -0.3628 0.5384  5.4771  2.1630 4.8613  2.2663 0.6158357      3.132879  
1 1 1 16  3   0  o 29.052  0.9482 8.4639  0.5508  8.7108  0.7836  8.2226  0.7744  29.472  1.3294 28.632  1.3523 0.8392296      1.896317  
1 1 1 16  3   1  o 30.863  1.1778 9.3865  0.6850  10.125  1.2086  9.0369  0.8314  31.717  1.9053 30.010  1.3852 1.706932       2.355564  
1 1 1 16  3   2  f 27.929  1.1900 7.8103  0.6625  8.2534  0.9867  7.4466  0.8939  28.643  1.7224 27.214  1.6424 1.428556       2.379934  
1 1 1 16  3   3  o 84.486  2.5662 73.548  4.3318  75.782  6.2990  71.543  5.9668  85.668  3.6764 83.305  3.5813 2.363167       5.132434  
1 1 1 16  3   4  o 42.566  1.2990 18.285  1.1057  18.667  1.5767  17.916  1.5511  43.003  1.8332 42.128  1.8409 0.8749924      2.598038  
1 1 1 16  3   5  o 21.383  0.7672 4.5410  0.3258  4.1979  0.4311  4.9985  0.4977  20.453  1.0538 22.313  1.1152 -1.860506      1.534303  
1 1 1 16  3   6  o 24.711  0.8184 6.1380  0.4044  6.1561  0.5669  6.1191  0.5771  24.750  1.1452 24.673  1.1694 0.7706451E-01  1.636790  
1 1 1 16  3   7  o 52.644  1.6015 28.361  1.6858  28.855  2.4183  27.894  2.3512  53.083  2.2778 52.205  2.2519 0.8779488      3.203053  
1 1 1 16  3   8  o 4.7423  1.5525 -0.3822 0.3457  -0.1473 0.4165  -0.9020 0.6197  4.8142  2.1411 4.6703  2.2486 0.1439257      3.104935  
1 1 1 16  3   9  f 26.178  1.0807 6.8107  0.5146  7.3111  0.9665  6.6127  0.6079  26.757  1.8061 25.598  1.1873 1.158773       2.161430  
1 1 1 16  3   10 o 16.169  0.6618 2.6313  0.2138  2.6133  0.3085  2.6479  0.2966  16.113  0.9572 16.224  0.9140 -0.1109829     1.323503  
1 1 1 16  3   11 o 22.569  1.1320 0.0000  0.0000  ?       ?       5.1455  0.5110  ?       ?      22.569  1.1320 ?              ?         
1 1 1 16  3   12 o 10.980  0.9484 0.0000  0.0000  ?       ?       1.2161  0.2083  ?       ?      10.980  0.9484 ?              ?         
1 1 1 16  3   13 o 9.5058  1.0058 0.0000  0.0000  ?       ?       0.9149  0.1912  ?       ?      9.5058  1.0058 ?              ?         
1 1 1 16  3   15 o 22.166  1.1172 3.6252  0.3761  7.9218  1.0343  2.9706  0.4037  27.304  1.8940 17.028  1.1855 10.27611       2.234441  
1 1 1 16  3   16 o 3.2883  1.5784 -0.3815 0.2997  -0.3815 0.2997  ?       ?       3.2883  1.5784 ?       ?      ?              ?         
1 1 1 16  3   17 o 13.838  1.2340 1.8756  0.3242  1.4595  0.3908  2.7931  0.5803  11.651  1.6771 16.026  1.8106 -4.374535      2.467985  
1 1 1 16  3   18 o 14.845  0.9940 0.0000  0.0000  ?       ?       2.2767  0.2951  ?       ?      14.845  0.9940 ?              ?         
1 1 1 16  4   0  o 11.215  0.7301 1.2121  0.1587  0.8563  0.2051  1.7420  0.2503  9.2426  1.1098 13.187  0.9491 -3.944590      1.460261  
1 1 1 16  4   1  o 48.394  1.4613 23.629  1.4140  24.049  2.0245  23.229  1.9758  48.812  2.0738 47.976  2.0592 0.8359299      2.922507  
1 1 1 16  4   2  o 68.581  2.0705 47.895  2.8325  50.255  4.1916  45.912  3.8427  70.099  2.9898 67.063  2.8650 3.036194       4.140901  
1 1 1 16  4   3  o 29.844  1.1324 9.0158  0.6609  8.7536  1.0424  9.1920  0.8547  29.455  1.7694 30.232  1.4136 -0.7771587     2.264725  
1 1 1 16  4   4  o 54.844  2.3615 31.164  2.5899  30.860  3.6265  31.481  3.6999  54.581  3.3221 55.107  3.3570 -0.5264969     4.722949  
1 1 1 16  4   5  f 23.209  0.8010 5.2770  0.3669  6.3315  0.5784  4.5670  0.4746  25.099  1.1522 21.320  1.1130 3.778673       1.601972  
1 1 1 16  4   6  f 18.188  0.6614 3.2893  0.2392  3.6167  0.3632  3.0385  0.3178  18.978  0.9569 17.398  0.9133 1.579737       1.322762  
1 1 1 16  4   7  o 7.1079  0.7293 0.4655  0.0986  0.6567  0.1761  0.3783  0.1189  8.0799  1.0900 6.1359  0.9693 1.944001       1.458646  
1 1 1 16  4   8  o 19.934  0.7145 3.9959  0.2847  4.0990  0.4120  3.9017  0.3938  20.179  1.0208 19.690  1.0001 0.4890156      1.429067  
1 1 1 16  4   9  o 33.487  1.0531 11.274  0.7012  12.401  1.0648  10.412  0.9317  34.938  1.5238 32.037  1.4541 2.900612       2.106238  
1 1 1 16  4   10 o 6.9409  2.3575 0.4735  0.3910  0.4735  0.3910  ?       ?       6.9409  2.3575 ?       ?      ?              ?         
1 1 1 16  4   11 o 17.071  0.9143 2.6985  0.2693  3.4998  0.5722  2.4704  0.3053  18.496  1.5467 15.646  0.9755 2.850040       1.828682  
1 1 1 16  4   12 o 16.108  1.1308 2.6332  0.3643  2.6332  0.3643  ?       ?       16.108  1.1308 ?       ?      ?              ?         
1 1 1 16  4   13 f 9.0177  1.1034 0.9728  0.1761  0.5216  0.2841  1.2542  0.2244  6.9214  1.9623 11.114  1.0095 -4.192565      2.206774  
1 1 1 16  4   14 o 20.643  0.7925 4.3343  0.3257  4.4984  0.4879  4.2023  0.4374  20.979  1.1629 20.308  1.0769 0.6708298      1.584992  
1 1 1 16  4   15 o 9.1941  1.0514 0.9340  0.1742  0.8121  0.2974  0.9977  0.2150  8.5428  1.7971 9.8454  1.0920 -1.302580      2.102851  
1 1 1 16  4   16 o 5.6681  1.5339 0.1658  0.1745  0.6450  0.4926  0.0970  0.1866  7.4167  2.6357 3.9195  1.5698 3.497230       3.067762  
1 1 1 16  4   17 f 6.6021  2.0654 0.5053  0.3026  0.5053  0.3026  ?       ?       6.6021  2.0654 ?       ?      ?              ?         
1 1 1 16  5   0  o 62.422  1.8780 39.626  2.3445  39.932  3.3356  39.328  3.2960  62.658  2.6617 62.186  2.6501 0.4716682      3.756024  
1 1 1 16  5   1  o 47.981  2.0385 23.282  1.9562  23.282  1.9562  ?       ?       47.981  2.0385 ?       ?      ?              ?         
1 1 1 16  5   2  o 18.504  0.6818 3.4333  0.2523  3.5271  0.3584  3.3413  0.3551  18.755  0.9555 18.254  0.9728 0.5015030      1.363614  
1 1 1 16  5   3  o 13.372  0.6084 1.7906  0.1626  1.7384  0.2248  1.8478  0.2354  13.168  0.8536 13.576  0.8671 -0.4075403     1.216741  
1 1 1 16  5   4  o 29.741  0.9386 8.8367  0.5545  8.3425  0.7349  9.4901  0.8450  28.791  1.2762 30.691  1.3766 -1.900438      1.877200  
1 1 1 16  5   5  o 47.730  1.7753 23.673  1.6303  22.606  2.6632  24.313  2.0618  46.662  2.8537 48.799  2.1126 -2.137150      3.550592  
1 1 1 16  5   6  o 6.2306  0.8783 0.3801  0.0982  0.4718  0.1828  0.3430  0.1164  6.7106  1.4072 5.7506  1.0513 0.9600515      1.756557  
1 1 1 16  5   7  o 7.4092  0.9038 0.0000  0.0000  ?       ?       0.5518  0.1339  ?       ?      7.4092  0.9038 ?              ?         
1 1 1 16  5   8  o 42.128  1.8348 0.0000  0.0000  ?       ?       18.154  1.5459  ?       ?      42.128  1.8348 ?              ?         
1 1 1 16  5   9  o 33.333  1.0430 11.301  0.6951  11.206  0.9696  11.402  0.9971  33.193  1.4605 33.472  1.4894 -0.2788277     2.086025  
1 1 1 16  5   10 f 6.0128  1.8432 0.3753  0.2426  0.3753  0.2426  ?       ?       6.0128  1.8432 ?       ?      ?              ?         
1 1 1 16  5   12 o 21.642  1.2570 4.7413  0.5349  6.1179  0.8415  3.8080  0.6929  24.215  1.7375 19.068  1.8168 5.147568       2.513918  
1 1 1 16  5   13 o 20.828  0.9862 4.1320  0.3581  5.2030  0.7434  3.8084  0.4086  22.315  1.6657 19.341  1.0563 2.973183       1.972346  
1 1 1 16  5   14 o 12.896  0.8312 1.7076  0.2126  1.7579  0.3241  1.6696  0.2817  13.040  1.2425 12.752  1.1045 0.2880154      1.662486  
1 1 1 16  5   15 o 9.3017  1.2056 0.0000  0.0000  ?       ?       0.9016  0.2243  ?       ?      9.3017  1.2056 ?              ?         
1 1 1 16  5   16 o 5.2034  2.0501 0.2219  0.3131  0.2219  0.3131  ?       ?       5.2034  2.0501 ?       ?      ?              ?         
1 1 1 16  5   17 o 10.682  1.3220 0.9734  0.1975  1.8443  0.5645  0.8519  0.2108  12.340  2.3720 9.0236  1.1679 3.315905       2.643972  
1 1 1 16  5   18 o 4.2606  2.0326 -0.4150 0.4779  -0.4150 0.4779  ?       ?       4.2606  2.0326 ?       ?      ?              ?         
1 1 1 16  6   0  o 72.589  2.1992 54.162  3.1924  54.856  4.5622  53.496  4.4686  73.036  3.1233 72.142  3.0971 0.8942795      4.398483  
1 1 1 16  6   1  o 50.457  1.5230 25.833  1.5368  26.132  2.1929  25.545  2.1542  50.741  2.1609 50.173  2.1468 0.5681686      3.046016  
1 1 1 16  6   2  o 33.522  1.0462 11.327  0.7013  11.341  0.9828  11.313  1.0009  33.545  1.4649 33.499  1.4940 0.4583740E-01  2.092344  
1 1 1 16  6   3  o 23.948  0.8050 5.7634  0.3854  6.0006  0.5512  5.5366  0.5391  24.431  1.1282 23.465  1.1487 0.9658451      1.610051  
1 1 1 16  6   4  o 38.699  1.1855 15.178  0.9175  15.224  1.2940  15.131  1.3012  38.761  1.6692 38.637  1.6839 0.1234665      2.371042  
1 1 1 16  6   6  o 12.646  0.6646 1.5997  0.1664  1.3103  0.2270  1.9367  0.2449  11.410  0.9945 13.882  0.8819 -2.471511      1.329244  
1 1 1 16  6   7  f 36.634  1.1374 13.635  0.8325  14.170  1.2122  13.157  1.1452  37.307  1.6246 35.962  1.5923 1.345211       2.274814  
1 1 1 16  6   8  o 36.789  1.6098 14.075  1.1834  13.635  1.6321  14.562  1.7185  36.198  2.2544 37.381  2.2986 -1.182507      3.219634  
1 1 1 16  6   9  o 4.3667  1.1391 0.1524  0.1236  0.1690  0.2241  0.1451  0.1481  4.6744  1.7612 4.0590  1.4450 0.6153955      2.278124  
1 1 1 16  6   11 o 9.7351  0.9616 0.8102  0.1659  1.5880  0.3193  0.5227  0.1941  12.460  1.2814 7.0102  1.4341 5.449810       1.923191  
1 1 1 16  6   12 o 16.939  0.9906 0.0000  0.0000  ?       ?       2.9147  0.3356  ?       ?      16.939  0.9906 ?              ?         
1 1 1 16  6   13 o 17.350  1.0549 0.0000  0.0000  ?       ?       3.0770  0.3661  ?       ?      17.350  1.0549 ?              ?         
1 1 1 16  6   14 o 8.4068  1.7234 0.7603  0.3008  0.5262  0.3697  1.2191  0.5176  6.8196  2.2922 9.9940  2.5742 -3.174406      3.446823  
1 1 1 16  6   15 o 11.753  0.9871 1.2605  0.2094  1.9516  0.4224  1.0353  0.2411  13.528  1.5614 9.9784  1.2081 3.549275       1.974186  
1 1 1 16  6   16 o 8.6054  1.1672 0.9693  0.1986  0.2788  0.3101  1.4498  0.2587  5.4050  2.0614 11.806  1.0956 -6.400811      2.334484  
1 1 1 16  6   17 o 8.4015  2.8949 0.9649  0.5903  0.9649  0.5903  ?       ?       8.4015  2.8949 ?       ?      ?              ?         
1 1 1 16  6   18 o 9.3037  2.8775 1.2610  0.5895  1.2610  0.5895  ?       ?       9.3037  2.8775 ?       ?      ?              ?         
1 1 1 16  7   0  o 49.149  1.4854 24.417  1.4548  25.929  2.1731  23.189  1.9584  50.503  2.1514 47.795  2.0488 2.707310       2.970897  
1 1 1 16  7   1  o 34.765  1.0735 12.192  0.7462  12.452  1.0697  11.946  1.0415  35.125  1.5227 34.406  1.5135 0.7188225      2.146969  
1 1 1 16  7   2  o 21.224  0.7416 4.4331  0.3091  4.0656  0.3949  5.0144  0.4966  20.119  0.9814 22.329  1.1121 -2.210604      1.483178  
1 1 1 16  7   3  o 19.847  0.7195 3.9572  0.2854  3.9233  0.3954  3.9940  0.4123  19.760  1.0005 19.934  1.0343 -0.1740475     1.439009  
1 1 1 16  7   4  o 38.635  1.1831 15.155  0.9134  14.866  1.2616  15.474  1.3242  38.257  1.6488 39.013  1.6972 -0.7555847     2.366236  
1 1 1 16  7   5  o 20.010  0.7193 4.0323  0.2877  4.0756  0.4018  3.9867  0.4122  20.122  0.9984 19.897  1.0358 0.2256222      1.438679  
1 1 1 16  7   6  o 23.269  0.7909 5.4550  0.3673  5.3505  0.5015  5.5760  0.5395  23.034  1.0885 23.504  1.1476 -0.4694347     1.581731  
1 1 1 16  7   7  o 23.304  0.7884 5.4394  0.3655  5.9195  0.5526  5.0659  0.4874  24.205  1.1415 22.403  1.0877 1.802673       1.576771  
1 1 1 16  7   8  o 12.978  0.7085 1.7105  0.1825  1.4864  0.2599  1.9284  0.2563  12.126  1.0718 13.830  0.9268 -1.704207      1.416911  
1 1 1 16  7   9  o 11.195  0.7597 1.2616  0.1589  1.2898  0.2813  1.2483  0.1926  11.262  1.2488 11.128  0.8654 0.1341314      1.519353  
1 1 1 16  7   10 o 10.354  1.1567 1.0129  0.1811  1.3247  0.4406  0.9495  0.1987  11.033  2.0729 9.6739  1.0271 1.359517       2.313390  
1 1 1 16  7   11 o 9.9197  1.3617 1.1520  0.2266  0.8770  0.4466  1.2473  0.2629  8.7971  2.4495 11.042  1.1906 -2.245155      2.723472  
1 1 1 16  7   12 o 11.244  0.9417 1.2520  0.2073  1.6550  0.3340  0.9996  0.2643  12.657  1.3192 9.8307  1.3443 2.826608       1.883469  
1 1 1 16  7   13 o 6.9251  1.6604 0.0000  0.0000  ?       ?       0.5330  0.2273  ?       ?      6.9251  1.6604 ?              ?         
1 1 1 16  7   14 o 14.423  1.3254 2.1779  0.3823  2.1779  0.3823  ?       ?       14.423  1.3254 ?       ?      ?              ?         
1 1 1 16  7   15 o 5.1449  1.2760 0.0263  0.1905  0.6429  0.3312  -0.2784 0.2328  7.3511  2.1298 2.9387  1.4060 4.412340       2.552031  
1 1 1 16  7   16 o 3.8185  1.3140 -0.6124 0.3184  -0.4632 0.4142  -0.8278 0.4976  3.8411  1.8467 3.7958  1.8697 0.4533696E-01  2.627930  
1 1 1 16  7   17 o 5.0934  1.5466 0.1575  0.2041  0.1589  0.5921  0.1574  0.2174  5.8276  2.5768 4.3592  1.7112 1.468390       3.093240  
1 1 1 16  7   18 o 5.0010  2.3843 -0.3851 0.6549  -0.3851 0.6549  ?       ?       5.0010  2.3843 ?       ?      ?              ?         
1 1 1 16  8   0  o 31.774  1.4849 10.267  0.9422  11.005  1.3764  9.6169  1.2925  32.846  2.0952 30.703  2.1048 2.143475       2.969866  
1 1 1 16  8   1  o 22.053  1.2210 4.8734  0.5301  4.6148  0.6838  5.2627  0.8391  21.351  1.6014 22.755  1.8436 -1.404467      2.442025  
1 1 1 16  8   2  o 12.646  0.6132 1.6138  0.1543  1.4569  0.2216  1.7612  0.2148  12.044  0.9201 13.248  0.8108 -1.204782      1.226330  
1 1 1 16  8   3  o 27.336  0.8769 7.4973  0.4776  8.1227  0.7139  6.9904  0.6427  28.358  1.2587 26.315  1.2211 2.042942       1.753744  
1 1 1 16  8   4  o 28.192  0.9097 8.0288  0.5127  8.2929  0.7376  7.7819  0.7132  28.640  1.2877 27.744  1.2852 0.8957615      1.819343  
1 1 1 16  8   5  o 28.781  0.9146 8.3746  0.5256  8.1326  0.7201  8.6506  0.7691  28.343  1.2703 29.218  1.3161 -0.8755417     1.829131  
1 1 1 16  8   6  o 13.673  0.6568 1.8510  0.1768  2.0561  0.2810  1.7166  0.2274  14.284  0.9836 13.062  0.8706 1.221937       1.313576  
1 1 1 16  8   7  o 17.775  0.9808 0.0000  0.0000  ?       ?       3.1890  0.3487  ?       ?      17.775  0.9808 ?              ?         
1 1 1 16  8   8  o 9.2454  0.9729 0.0000  0.0000  ?       ?       0.8639  0.1799  ?       ?      9.2454  0.9729 ?              ?         
1 1 1 16  8   9  o 16.925  1.1126 2.9147  0.3766  2.9147  0.3766  ?       ?       16.925  1.1126 ?       ?      ?              ?         
1 1 1 16  8   10 o 11.741  0.9775 0.0000  0.0000  ?       ?       1.3998  0.2295  ?       ?      11.741  0.9775 ?              ?         
1 1 1 16  8   11 o 14.272  0.7878 1.9974  0.2160  2.4002  0.3720  1.7925  0.2654  15.280  1.2173 13.263  1.0004 2.016582       1.575580  
1 1 1 16  8   12 o 5.0461  1.3487 0.1984  0.1836  0.3412  0.3015  0.1141  0.2315  5.7756  2.0610 4.3167  1.7403 1.458894       2.697477  
1 1 1 16  8   13 o 10.353  1.5327 1.3479  0.2543  1.0004  0.5610  1.4378  0.2854  8.9445  2.8151 11.761  1.2132 -2.816450      3.065376  
1 1 1 16  8   14 o 6.2031  1.7375 0.2989  0.2638  0.6284  0.5995  0.2198  0.2938  7.3337  2.8492 5.0725  1.9895 2.261171       3.475027  
1 1 1 16  8   15 o 5.1845  1.9388 0.0000  0.0000  ?       ?       0.2657  0.2706  ?       ?      5.1845  1.9388 ?              ?         
1 1 1 16  8   16 o 12.757  1.1377 0.0000  0.0000  ?       ?       1.7107  0.2903  ?       ?      12.757  1.1377 ?              ?         
1 1 1 16  8   17 o 7.9894  3.0908 0.9117  0.7040  0.9117  0.7040  ?       ?       7.9894  3.0908 ?       ?      ?              ?         
1 1 1 16  9   0  o 10.274  0.6388 1.0623  0.1290  1.0484  0.2014  1.0719  0.1680  10.213  0.9859 10.336  0.8127 -0.1225195     1.277686  
1 1 1 16  9   1  o 7.9464  0.8794 0.0000  0.0000  ?       ?       0.6345  0.1398  ?       ?      7.9464  0.8794 ?              ?         
1 1 1 16  9   2  o 19.468  0.6981 3.8144  0.2718  3.7903  0.3839  3.8385  0.3849  19.406  0.9892 19.530  0.9853 -0.1235886     1.396182  
1 1 1 16  9   3  o 29.423  1.4216 8.8822  0.8355  9.4797  1.2126  8.3422  1.1529  30.368  1.9965 28.477  2.0242 1.891130       2.843157  
1 1 1 16  9   4  o 33.795  1.5672 11.872  1.0591  12.078  1.4966  11.666  1.4990  34.101  2.1944 33.490  2.2380 0.6109047      3.134310  
1 1 1 16  9   5  o 11.129  1.5413 1.2525  0.3181  1.0706  0.3898  1.6152  0.5503  10.009  2.0178 12.249  2.3304 -2.239372      3.082535  
1 1 1 16  9   6  o 16.032  0.6855 2.6077  0.2185  2.4230  0.3193  2.7704  0.2996  15.485  1.0311 16.578  0.9037 -1.092796      1.371081  
1 1 1 16  9   7  o 15.542  0.9029 0.0000  0.0000  ?       ?       2.4391  0.2807  ?       ?      15.542  0.9029 ?              ?         
1 1 1 16  9   8  o 23.158  0.8044 5.4649  0.3721  5.4684  0.5398  5.4618  0.5137  23.154  1.1657 23.162  1.1088 -0.7703781E-02 1.608850  
1 1 1 16  9   9  o 24.736  1.1710 0.0000  0.0000  ?       ?       6.2547  0.5793  ?       ?      24.736  1.1710 ?              ?         
1 1 1 16  9   10 o 15.052  0.9833 0.0000  0.0000  ?       ?       2.3086  0.2960  ?       ?      15.052  0.9833 ?              ?         
1 1 1 16  9   11 o 5.9396  1.3437 0.3949  0.1774  0.2859  0.3253  0.4410  0.2116  5.5768  2.1159 6.3023  1.6567 -0.7255006     2.687343  
1 1 1 16  9   12 o 12.501  1.4547 1.6515  0.3637  1.6515  0.3637  ?       ?       12.501  1.4547 ?       ?      ?              ?         
1 1 1 16  9   13 o 6.7766  1.8503 0.0000  0.0000  ?       ?       0.5291  0.2578  ?       ?      6.7766  1.8503 ?              ?         
1 1 1 16  9   14 o 6.5220  1.3220 0.5183  0.2002  0.2069  0.3232  0.7122  0.2549  5.1095  2.0577 7.9345  1.6602 -2.825011      2.643947  
1 1 1 16  9   16 o 4.3410  2.1480 -1.1021 0.6925  -1.1021 0.6925  ?       ?       4.3410  2.1480 ?       ?      ?              ?         
1 1 1 16  9   17 o 10.340  1.6557 0.0000  0.0000  ?       ?       1.2215  0.3424  ?       ?      10.340  1.6557 ?              ?         
1 1 1 16  10  0  o 26.588  0.8591 7.0897  0.4546  6.6794  0.6073  7.6125  0.6855  25.727  1.1802 27.450  1.2486 -1.723310      1.718130  
1 1 1 16  10  1  o 12.049  0.8983 0.0000  0.0000  ?       ?       1.4598  0.2165  ?       ?      12.049  0.8983 ?              ?         
1 1 1 16  10  2  f 30.712  0.9735 9.5712  0.5977  9.4760  0.8308  9.6734  0.8604  30.559  1.3594 30.864  1.3939 -0.3051662     1.947055  
1 1 1 16  10  3  o 20.347  0.7427 4.1701  0.3014  4.0954  0.4094  4.2584  0.4453  20.154  1.0155 20.540  1.0841 -0.3854733     1.485457  
1 1 1 16  10  4  o 8.3406  0.7749 0.6702  0.1239  0.8210  0.2153  0.5955  0.1514  8.9997  1.1960 7.6816  0.9857 1.318128       1.549853  
1 1 1 16  10  5  o 13.539  1.0822 1.8553  0.2930  1.8553  0.2930  ?       ?       13.539  1.0822 ?       ?      ?              ?         
1 1 1 16  10  6  o 7.7194  1.1796 0.7584  0.1653  0.3315  0.3219  0.9115  0.1927  5.9543  2.1291 9.4845  1.0159 -3.530121      2.359100  
1 1 1 16  10  8  f 27.859  1.4069 7.9272  0.7667  10.012  1.2537  6.6818  0.9689  30.617  2.0474 25.101  1.9301 5.516066       2.813761  
1 1 1 16  10  9  o 9.8060  1.5216 1.0938  0.3262  1.8725  0.4668  0.3508  0.4560  13.253  1.7611 6.3586  2.4818 6.894872       3.043172  
1 1 1 16  10  10 o 5.9075  1.6845 0.2730  0.2991  0.2563  0.3781  0.3009  0.4891  5.6350  2.2423 6.1800  2.5145 -0.5450025     3.369051  
1 1 1 16  10  11 o 6.8580  1.7778 0.0000  0.0000  ?       ?       0.5284  0.2458  ?       ?      6.8580  1.7778 ?              ?         
1 1 1 16  10  12 o 7.0786  1.3349 0.5340  0.1947  0.8437  0.3168  0.3462  0.2467  8.5478  1.9030 5.6093  1.8726 2.938540       2.669785  
1 1 1 16  10  14 o 12.222  1.2133 0.0000  0.0000  ?       ?       1.5792  0.2966  ?       ?      12.222  1.2133 ?              ?         
1 1 1 16  10  15 o 3.3611  1.1154 -0.3556 0.2130  -1.0070 0.3587  -0.0008 0.2648  2.7791  1.4015 3.9431  1.7355 -1.164087      2.230770  
1 1 1 16  10  16 o 3.8494  1.8135 -0.2475 0.3660  -0.2475 0.3660  ?       ?       3.8494  1.8135 ?       ?      ?              ?         
1 1 1 16  11  0  o 3.2162  1.4739 -0.1518 0.2160  -0.1518 0.2160  ?       ?       3.2162  1.4739 ?       ?      ?              ?         
1 1 1 16  11  1  o 6.8510  0.8634 0.1976  0.1217  1.2247  0.2705  -0.0630 0.1363  11.001  1.2295 2.7013  1.2123 8.299300       1.726711  
1 1 1 16  11  2  o 24.219  1.0804 5.9937  0.5232  5.8847  0.7403  6.1025  0.7397  23.994  1.5427 24.444  1.5130 -0.4501781     2.160806  
1 1 1 16  11  3  o 17.451  0.7839 3.0326  0.2686  2.8374  0.3437  3.3385  0.4303  16.757  1.0256 18.145  1.1858 -1.387880      1.567817  
1 1 1 16  11  4  o 11.930  0.7229 1.4471  0.1669  1.4157  0.2712  1.4661  0.2117  11.806  1.1487 12.053  0.8781 -0.2469969     1.445856  
1 1 1 16  11  5  o 8.2793  1.0519 0.0000  0.0000  ?       ?       0.6962  0.1742  ?       ?      8.2793  1.0519 ?              ?         
1 1 1 16  11  6  o 13.179  0.9690 1.6207  0.2111  2.1057  0.4766  1.5023  0.2355  14.192  1.6790 12.165  0.9679 2.027096       1.937973  
1 1 1 16  11  7  o 21.785  1.1329 0.0000  0.0000  ?       ?       4.8485  0.4936  ?       ?      21.785  1.1329 ?              ?         
1 1 1 16  11  8  o 4.2926  1.2173 0.0476  0.1836  -0.3240 0.3029  0.2636  0.2309  3.4388  1.6315 5.1463  1.8069 -1.707412      2.434522  
1 1 1 16  11  9  o 6.0415  1.2427 0.2567  0.1768  0.8071  0.3145  0.0024  0.2138  8.4116  1.9124 3.6714  1.5875 4.740183       2.485441  
1 1 1 16  11  10 o 11.646  1.1760 0.0000  0.0000  ?       ?       1.4073  0.2739  ?       ?      11.646  1.1760 ?              ?         
1 1 1 16  11  11 o 7.6455  1.6421 0.0000  0.0000  ?       ?       0.6574  0.2439  ?       ?      7.6455  1.6421 ?              ?         
1 1 1 16  11  12 o 8.5200  1.3215 0.8944  0.2203  0.5855  0.3554  1.0870  0.2807  6.9644  2.2461 10.076  1.3928 -3.111116      2.642903  
1 1 1 16  11  13 o 10.356  1.6506 1.3434  0.3464  1.7257  0.4876  0.9536  0.4923  12.222  1.9949 8.4909  2.6302 3.730847       3.301152  
1 1 1 16  11  14 o 9.0613  1.6478 0.8526  0.3438  0.2132  0.4270  2.0315  0.5798  5.4200  2.2897 12.703  2.3702 -7.282592      3.295556  
1 1 1 16  11  15 o 7.0955  1.9007 0.0000  0.0000  ?       ?       0.6204  0.2752  ?       ?      7.0955  1.9007 ?              ?         
1 1 1 16  12  0  o 7.8679  0.9692 0.0000  0.0000  ?       ?       0.6246  0.1525  ?       ?      7.8679  0.9692 ?              ?         
1 1 1 16  12  1  o 13.107  0.6596 1.7328  0.1719  1.7322  0.2575  1.7334  0.2308  13.098  0.9831 13.115  0.8797 -0.1698112E-01 1.319268  
1 1 1 16  12  2  o 20.139  1.0052 0.0000  0.0000  ?       ?       4.1032  0.4049  ?       ?      20.139  1.0052 ?              ?         
1 1 1 16  12  3  o 10.347  0.8943 0.0000  0.0000  ?       ?       1.0820  0.1851  ?       ?      10.347  0.8943 ?              ?         
1 1 1 16  12  4  o 19.363  0.7677 3.7464  0.2944  3.1721  0.3881  4.5247  0.4518  17.644  1.0999 21.083  1.0715 -3.438829      1.535479  
1 1 1 16  12  5  o 18.508  0.9354 3.6583  0.3252  3.0722  0.5368  3.9980  0.4087  17.192  1.5613 19.825  1.0307 -2.633356      1.870866  
1 1 1 16  12  6  o 12.551  1.0757 1.4371  0.2194  2.0331  0.5148  1.3048  0.2425  13.804  1.8647 11.298  1.0732 2.506070       2.151465  
1 1 1 16  12  7  o 6.5172  1.3453 0.5383  0.1963  0.0490  0.4358  0.6629  0.2199  5.2114  2.2601 7.8229  1.4600 -2.611439      2.690632  
1 1 1 16  12  8  o 10.148  1.4351 1.2703  0.2470  0.9609  0.4846  1.3788  0.2871  8.8135  2.5838 11.483  1.2499 -2.669183      2.870280  
1 1 1 16  12  9  o 11.342  1.3775 0.0000  0.0000  ?       ?       1.3578  0.3125  ?       ?      11.342  1.3775 ?              ?         
1 1 1 16  12  10 o 11.161  1.4653 0.0000  0.0000  ?       ?       1.3352  0.3271  ?       ?      11.161  1.4653 ?              ?         
1 1 1 16  12  11 o 3.5523  1.1842 -0.2260 0.2064  -0.3309 0.3652  -0.1768 0.2503  3.7800  1.7925 3.3246  1.5481 0.4554293      2.368450  
1 1 1 16  12  12 o 7.9525  1.7568 0.0000  0.0000  ?       ?       0.7314  0.2719  ?       ?      7.9525  1.7568 ?              ?         
1 1 1 16  13  0  o 9.2596  1.2360 0.8731  0.2289  0.8731  0.2289  ?       ?       9.2596  1.2360 ?       ?      ?              ?         
1 1 1 16  13  1  o 26.504  0.8745 7.1624  0.4631  6.9913  0.6381  7.3527  0.6731  26.178  1.2188 26.830  1.2544 -0.6523438     1.748997  
1 1 1 16  13  2  o 8.2461  0.8864 0.6072  0.1329  1.0224  0.2516  0.4466  0.1565  9.9893  1.2595 6.5028  1.2476 3.486539       1.772803  
1 1 1 16  13  3  f 22.973  0.8100 5.3696  0.3711  5.1291  0.5029  5.6573  0.5500  22.421  1.1215 23.526  1.1690 -1.105715      1.619948  
1 1 1 16  13  4  o 21.898  1.1081 0.0000  0.0000  ?       ?       4.8986  0.4853  ?       ?      21.898  1.1081 ?              ?         
1 1 1 16  13  5  f 11.446  1.2469 1.3872  0.2080  1.4821  0.5008  1.3674  0.2287  11.334  2.2892 11.558  0.9893 -0.2239761     2.493843  
1 1 1 16  13  8  o 9.8754  1.6217 1.0578  0.3203  1.0578  0.3203  ?       ?       9.8754  1.6217 ?       ?      ?              ?         
1 1 1 16  13  9  o 8.5808  1.2384 0.9251  0.2000  0.5181  0.3314  1.1584  0.2509  6.6503  2.1703 10.511  1.1934 -3.861001      2.476783  
1 1 1 16  13  10 o 3.0093  1.0402 -0.4642 0.2038  -0.6389 0.3405  -0.3668 0.2543  3.1050  1.5291 2.9136  1.4105 0.1913335      2.080369  
1 1 1 16  13  12 o 19.973  1.4581 1.3613  0.2767  11.610  1.5305  1.0151  0.2813  30.289  2.5265 9.6581  1.4564 20.63058       2.916170  
1 1 1 16  13  13 o 3.7346  1.8911 -1.8758 0.7085  -1.8758 0.7085  ?       ?       3.7346  1.8911 ?       ?      ?              ?         
1 1 1 16  14  0  o 20.977  0.7623 4.4058  0.3169  3.9254  0.4153  5.0756  0.4903  19.639  1.0573 22.316  1.0985 -2.677307      1.524649  
1 1 1 16  14  1  o 5.8934  0.9224 0.4068  0.1459  -0.2401 0.2489  0.7452  0.1800  3.2305  1.5154 8.5563  1.0520 -5.325809      1.844766  
1 1 1 16  14  2  o 19.659  0.7504 3.9307  0.2946  3.6609  0.4058  4.2312  0.4284  18.945  1.0711 20.374  1.0512 -1.429413      1.500734  
1 1 1 16  14  3  o 11.561  0.8165 1.3258  0.1843  1.6244  0.3037  1.1517  0.2319  12.536  1.2112 10.587  1.0952 1.949013       1.632916  
1 1 1 16  14  4  o 3.3306  1.0477 -0.1152 0.1559  -0.5691 0.2883  0.0724  0.1854  2.8721  1.4146 3.7891  1.5459 -0.9170477     2.095401  
1 1 1 16  14  5  o 2.5437  1.2799 -0.8217 0.2899  -0.8217 0.2899  ?       ?       2.5437  1.2799 ?       ?      ?              ?         
1 1 1 16  14  6  o 11.008  1.1394 0.0000  0.0000  ?       ?       1.2574  0.2509  ?       ?      11.008  1.1394 ?              ?         
1 1 1 16  14  7  o 11.752  1.4582 1.4796  0.3427  1.4796  0.3427  ?       ?       11.752  1.4582 ?       ?      ?              ?         
1 1 1 16  14  8  o 11.536  1.1901 0.0000  0.0000  ?       ?       1.3985  0.2746  ?       ?      11.536  1.1901 ?              ?         
1 1 1 16  14  9  o 8.2367  1.6743 0.0000  0.0000  ?       ?       0.7711  0.2662  ?       ?      8.2367  1.6743 ?              ?         
1 1 1 16  14  12 o 3.2985  1.5774 0.0000  0.0000  ?       ?       -0.2912 0.2922  ?       ?      3.2985  1.5774 ?              ?         
1 1 1 16  15  0  o 3.6317  1.0861 -0.1093 0.1418  0.1909  0.2406  -0.2688 0.1754  4.8152  1.8219 2.4483  1.1829 2.366836       2.172209  
1 1 1 16  15  2  o 16.360  1.0301 0.0000  0.0000  ?       ?       2.7513  0.3370  ?       ?      16.360  1.0301 ?              ?         
1 1 1 16  15  3  o 2.7644  1.3246 0.0000  0.0000  ?       ?       -0.2658 0.2087  ?       ?      2.7644  1.3246 ?              ?         
1 1 1 16  15  4  o 8.7010  2.4708 0.0000  0.0000  ?       ?       0.9157  0.4501  ?       ?      8.7010  2.4708 ?              ?         
1 1 1 16  15  5  o 17.260  1.2214 3.0580  0.4061  2.4938  0.4988  4.1662  0.6991  15.125  1.6490 19.394  1.8023 -4.269413      2.442847  
1 1 1 16  15  6  o 16.497  1.2635 2.9686  0.4060  3.9750  0.6120  2.1775  0.5426  19.117  1.6007 13.877  1.9552 5.240346       2.526916  
1 1 1 16  15  7  o 7.0701  1.6642 0.6087  0.2840  0.7802  0.3950  0.4251  0.4087  7.9070  2.3373 6.2332  2.3697 1.673845       3.328461  
1 1 1 16  15  8  o 10.029  1.6624 1.2614  0.3280  1.2707  0.4653  1.2521  0.4624  10.068  2.3510 9.9908  2.3509 0.7689476E-01  3.324786  
1 1 1 16  15  9  o 14.149  1.3420 2.3217  0.3797  2.3607  0.5389  2.2832  0.5352  14.279  1.8869 14.020  1.9087 0.2584162      2.683986  
1 1 1 16  15  10 o 4.7690  1.5370 -0.0463 0.3215  -0.1867 0.4259  0.1397  0.4901  4.2733  2.0005 5.2648  2.3341 -0.9915671     3.074056  
1 1 1 16  15  11 o 9.0498  1.3326 1.1470  0.2439  0.4706  0.3949  1.5640  0.3101  6.1269  2.3294 11.973  1.2950 -5.845777      2.665140  
1 1 1 16  16  0  o 6.4978  1.5526 0.0000  0.0000  ?       ?       0.4674  0.1993  ?       ?      6.4978  1.5526 ?              ?         
1 1 1 16  16  1  o 9.6606  0.9281 0.9666  0.1724  1.0227  0.2892  0.9356  0.2148  9.8179  1.4726 9.5033  1.1299 0.3146505      1.856107  
1 1 1 16  16  3  o 3.1809  1.4498 0.0000  0.0000  ?       ?       -0.1044 0.2051  ?       ?      3.1809  1.4498 ?              ?         
1 1 1 16  16  4  o 8.5212  1.8710 0.8363  0.3102  0.8363  0.3102  ?       ?       8.5212  1.8710 ?       ?      ?              ?         
1 1 1 16  16  5  o 4.2019  1.2704 0.0184  0.2028  -0.3157 0.3512  0.1856  0.2484  3.7221  1.7616 4.6817  1.8309 -0.9596155     2.540786  
1 1 1 16  16  6  f 3.1270  1.5353 -0.5657 0.3285  -0.5657 0.3285  ?       ?       3.1270  1.5353 ?       ?      ?              ?         
1 1 1 16  16  7  o 10.922  1.0798 1.2256  0.2190  1.9399  0.3689  0.8366  0.2722  13.337  1.3829 8.5083  1.6588 4.828261       2.159636  
1 1 1 16  16  8  o 10.228  1.9160 1.2368  0.3775  1.2368  0.3775  ?       ?       10.228  1.9160 ?       ?      ?              ?         
1 1 1 16  16  9  o 7.3711  1.0672 0.6139  0.2253  -0.3687 0.3390  1.3911  0.3015  3.4584  1.6646 11.284  1.3359 -7.825450      2.134354  
1 1 1 16  17  0  o 5.5557  1.2798 0.2741  0.1603  0.5402  0.2853  0.1514  0.1938  6.8451  1.9746 4.2662  1.6288 2.578831       2.559689  
1 1 1 16  17  1  o 8.5900  1.1052 0.8147  0.1765  0.7909  0.2959  0.8278  0.2199  8.3067  1.8306 8.8733  1.2390 -0.5665264     2.210476  
1 1 1 16  17  3  o 6.3672  1.1292 0.4738  0.2219  -0.6995 0.4303  0.8988  0.2590  3.5871  1.7598 9.1474  1.4155 -5.560305      2.258452  
1 1 1 16  17  4  o 6.2240  1.5454 0.4559  0.2215  0.2280  0.5264  0.5049  0.2442  5.8602  2.5114 6.5878  1.8018 -0.7275705     3.090894  
1 1 1 16  17  5  o 5.1756  1.5668 -0.1277 0.3512  -1.0069 0.5355  0.5361  0.4653  3.7375  1.8568 6.6138  2.5243 -2.876352      3.133647  
1 1 1 16  17  6  o 15.606  1.1822 1.7222  0.2656  4.6205  0.8000  1.3631  0.2816  19.893  2.0108 11.318  1.2441 8.575406       2.364494  
1 1 1 16  17  7  f 3.0246  1.4601 0.0000  0.0000  ?       ?       -0.3280 0.2655  ?       ?      3.0246  1.4601 ?              ?         
1 1 1 16  17  8  o 16.466  2.3712 3.5353  0.7809  3.5353  0.7809  ?       ?       16.466  2.3712 ?       ?      ?              ?         
1 1 1 16  18  0  o 12.186  1.0743 0.0000  0.0000  ?       ?       1.5459  0.2618  ?       ?      12.186  1.0743 ?              ?         
1 1 1 16  18  3  f 5.0216  1.8283 0.0000  0.0000  ?       ?       0.2669  0.2383  ?       ?      5.0216  1.8283 ?              ?         
1 1 1 16  18  4  o 7.9477  2.0903 0.7738  0.3367  0.7738  0.3367  ?       ?       7.9477  2.0903 ?       ?      ?              ?         
1 1 1 16  19  0  o 5.9231  1.6375 0.2645  0.3094  -0.1071 0.4280  0.6711  0.4477  4.5909  2.0929 7.2552  2.5190 -2.664283      3.275008  
1 1 1 16  19  1  o 13.807  1.4017 2.0865  0.3871  2.0865  0.3871  ?       ?       13.807  1.4017 ?       ?      ?              ?         
1 1 1 16  19  2  o 9.3930  1.6101 0.7961  0.2436  1.7854  0.5996  0.6005  0.2666  11.659  2.6334 7.1272  1.8535 4.531635       3.220295  
1 1 1 16  19  3  o 7.4009  1.8376 0.0000  0.0000  ?       ?       0.6681  0.2711  ?       ?      7.4009  1.8376 ?              ?         
1 1 1 16  19  4  o 4.5914  2.0030 0.0831  0.3462  0.0831  0.3462  ?       ?       4.5914  2.0030 ?       ?      ?              ?         
1 1 1 16  20  0  o 8.4729  1.2162 0.7248  0.2031  1.4441  0.3508  0.3620  0.2491  11.379  1.5414 5.5668  1.8816 5.812148       2.432351  
1 1 1 16  20  1  o 3.9725  1.8253 -0.1127 0.3337  -0.1127 0.3337  ?       ?       3.9725  1.8253 ?       ?      ?              ?         
1 1 1 17  -31 0  o 8.0001  1.8563 0.0000  0.0000  ?       ?       0.7789  0.2915  ?       ?      8.0001  1.8563 ?              ?         
1 1 1 17  -31 1  o 13.849  0.9546 2.0288  0.2566  1.4583  0.3347  2.8413  0.3995  11.463  1.4601 16.235  1.2302 -4.772201      1.909231  
1 1 1 17  -31 2  o 5.9418  1.4515 0.4220  0.2109  0.5087  0.3069  0.3445  0.2903  6.3855  2.0886 5.4981  2.0163 0.8873901      2.903064  
1 1 1 17  -31 3  o 9.0658  1.8146 0.9768  0.3174  0.9768  0.3174  ?       ?       9.0658  1.8146 ?       ?      ?              ?         
1 1 1 17  -31 4  o 9.7180  1.8261 1.1245  0.3419  1.1245  0.3419  ?       ?       9.7180  1.8261 ?       ?      ?              ?         
1 1 1 17  -31 5  o 7.6359  1.4761 0.5542  0.2201  1.3110  0.4455  0.3098  0.2532  10.043  2.2710 5.2287  1.8863 4.814366       2.952204  
1 1 1 17  -31 6  o 5.7199  1.7313 0.3219  0.3214  0.4350  0.3394  -0.6607 1.0004  5.9505  2.1803 5.4893  2.6900 0.4612088      3.462608  
1 1 1 17  -31 7  o 7.1779  1.8945 0.0000  0.0000  ?       ?       0.6342  0.2760  ?       ?      7.1779  1.8945 ?              ?         
1 1 1 17  -31 8  o 4.1077  1.7250 0.0000  0.0000  ?       ?       0.0936  0.2399  ?       ?      4.1077  1.7250 ?              ?         
1 1 1 17  -31 9  o 9.9605  1.3170 0.0000  0.0000  ?       ?       1.0832  0.2624  ?       ?      9.9605  1.3170 ?              ?         
1 1 1 17  -30 0  o 8.1857  1.8695 0.0000  0.0000  ?       ?       0.7958  0.2995  ?       ?      8.1857  1.8695 ?              ?         
1 1 1 17  -30 1  o 9.7650  2.0476 1.1489  0.3871  1.1489  0.3871  ?       ?       9.7650  2.0476 ?       ?      ?              ?         
1 1 1 17  -30 2  o 9.3969  1.4122 1.5740  0.3645  2.0910  0.3927  -1.6418 0.9794  13.893  1.4134 4.9007  2.4453 8.992413       2.824350  
1 1 1 17  -30 3  o 9.5405  1.1983 1.0318  0.2194  1.3559  0.3202  0.7451  0.3012  11.175  1.4328 7.9061  1.9210 3.268687       2.396506  
1 1 1 17  -30 4  o 10.325  1.6071 1.1835  0.3319  1.1835  0.3319  ?       ?       10.325  1.6071 ?       ?      ?              ?         
1 1 1 17  -30 5  o 16.669  0.8769 2.9211  0.2900  2.5537  0.3829  3.4151  0.4440  15.461  1.2384 17.876  1.2418 -2.415368      1.753737  
1 1 1 17  -30 6  o 15.235  1.2182 2.4836  0.3712  2.4836  0.3712  ?       ?       15.235  1.2182 ?       ?      ?              ?         
1 1 1 17  -30 7  o 4.1906  1.7347 0.0000  0.0000  ?       ?       0.1097  0.2372  ?       ?      4.1906  1.7347 ?              ?         
1 1 1 17  -30 8  o 8.9718  1.2425 1.1355  0.2619  -0.0063 0.4211  1.8564  0.3346  4.7700  2.1362 13.174  1.2699 -8.403627      2.485095  
1 1 1 17  -30 9  o 5.0150  1.8626 0.0000  0.0000  ?       ?       0.2561  0.2489  ?       ?      5.0150  1.8626 ?              ?         
1 1 1 17  -30 10 o 8.7558  1.1127 0.8681  0.1879  0.8968  0.2913  0.8477  0.2459  8.7313  1.7297 8.7803  1.4003 -0.4892254E-01 2.225423  
1 1 1 17  -30 11 o 3.5409  1.5803 0.0000  0.0000  ?       ?       -0.0312 0.2287  ?       ?      3.5409  1.5803 ?              ?         
1 1 1 17  -29 1  o 5.2462  1.3080 0.0794  0.2186  0.6378  0.3251  -0.3816 0.2954  7.2849  2.1100 3.2076  1.5463 4.077390       2.615920  
1 1 1 17  -29 2  o 4.5728  1.2695 -0.1615 0.2173  0.4846  0.3252  -0.6829 0.2921  6.4337  2.1500 2.7120  1.3507 3.721687       2.539035  
1 1 1 17  -29 3  o 3.8247  1.7805 -0.2097 0.3308  -0.2097 0.3308  ?       ?       3.8247  1.7805 ?       ?      ?              ?         
1 1 1 17  -29 4  o 4.6081  1.4691 -0.1313 0.2338  0.2687  0.5067  -0.2395 0.2635  5.9472  2.5025 3.2690  1.5396 2.678253       2.938210  
1 1 1 17  -29 6  o 15.159  0.8962 2.3513  0.2662  1.8285  0.3442  3.1297  0.4199  13.103  1.3134 17.215  1.2197 -4.112214      1.792392  
1 1 1 17  -29 7  o 7.1051  1.8208 0.0000  0.0000  ?       ?       0.5885  0.2599  ?       ?      7.1051  1.8208 ?              ?         
1 1 1 17  -29 9  o 4.7650  1.9160 0.1782  0.2796  0.1782  0.2796  ?       ?       4.7650  1.9160 ?       ?      ?              ?         
1 1 1 17  -29 10 f 9.6939  0.9937 1.0196  0.1898  1.0446  0.2954  1.0021  0.2478  9.7286  1.5180 9.6592  1.2827 0.6943226E-01  1.987375  
1 1 1 17  -29 11 o 3.3674  1.5790 -0.2000 0.2694  -0.2000 0.2694  ?       ?       3.3674  1.5790 ?       ?      ?              ?         
1 1 1 17  -29 12 o 6.4662  1.3106 0.4405  0.1812  0.7488  0.3010  0.2653  0.2269  7.9270  1.9168 5.0053  1.7878 2.921721       2.621108  
1 1 1 17  -29 13 o 11.464  0.9752 1.4258  0.2162  1.0015  0.2893  1.9623  0.3253  9.4335  1.5334 13.495  1.2054 -4.061809      1.950462  
1 1 1 17  -29 14 o 5.7945  1.3328 -0.1657 0.1775  1.1658  0.4532  -0.4070 0.1929  9.3086  2.4143 2.2805  1.1297 7.028020       2.665504  
1 1 1 17  -28 0  o 12.617  1.4701 1.8085  0.3155  1.8814  0.6127  1.7822  0.3681  12.307  2.5725 12.926  1.4237 -0.6182489     2.940242  
1 1 1 17  -28 1  o 9.4156  1.4367 0.3202  0.2783  2.6212  0.6808  -0.1416 0.3050  14.981  2.2720 3.8500  1.7589 11.13136       2.873325  
1 1 1 17  -28 2  f 14.732  0.9058 2.2653  0.2655  2.6116  0.3954  1.9811  0.3582  15.764  1.2541 13.701  1.3074 2.063095       1.811659  
1 1 1 17  -28 3  f 12.381  1.2931 0.0000  0.0000  ?       ?       1.6166  0.3202  ?       ?      12.381  1.2931 ?              ?         
1 1 1 17  -28 4  o 11.596  1.3187 0.0000  0.0000  ?       ?       1.4220  0.3058  ?       ?      11.596  1.3187 ?              ?         
1 1 1 17  -28 5  o 8.9863  1.2198 0.9551  0.2073  0.6423  0.3178  1.1868  0.2735  7.3695  2.0708 10.603  1.2896 -3.233683      2.439533  
1 1 1 17  -28 6  o 7.2944  1.3001 0.5841  0.1921  0.8525  0.3005  0.3988  0.2497  8.6515  1.7969 5.9373  1.8794 2.714170       2.600183  
1 1 1 17  -28 8  o 5.5269  1.3191 0.3336  0.1803  0.1906  0.2756  0.4407  0.2384  4.8499  1.9193 6.2039  1.8101 -1.354007      2.638180  
1 1 1 17  -28 9  o 11.123  0.9179 1.3088  0.2038  1.4304  0.2968  1.2004  0.2803  11.621  1.2772 10.626  1.3188 0.9948893      1.835865  
1 1 1 17  -28 10 o 5.3256  2.1729 0.2244  0.3663  0.2244  0.3663  ?       ?       5.3256  2.1729 ?       ?      ?              ?         
1 1 1 17  -28 11 o 4.6718  2.3507 0.0000  0.0000  ?       ?       -2.0468 0.9754  ?       ?      4.6718  2.3507 ?              ?         
1 1 1 17  -28 12 o 4.3149  1.4654 -0.1320 0.2475  -0.0177 0.2565  -1.6709 0.9415  3.8476  1.6994 4.7822  2.3877 -0.9345336     2.930705  
1 1 1 17  -28 14 o 2.8940  1.4063 -0.3860 0.2576  -0.3860 0.2576  ?       ?       2.8940  1.4063 ?       ?      ?              ?         
1 1 1 17  -28 15 o 4.5477  1.6639 0.0000  0.0000  ?       ?       0.2168  0.1976  ?       ?      4.5477  1.6639 ?              ?         
1 1 1 17  -28 16 o 10.175  1.2504 1.1204  0.2545  1.1204  0.2545  ?       ?       10.175  1.2504 ?       ?      ?              ?         
1 1 1 17  -27 0  o 17.311  0.8987 3.0616  0.3073  2.6449  0.3985  3.6728  0.4826  15.904  1.2527 18.717  1.2891 -2.813289      1.797497  
1 1 1 17  -27 1  o 14.523  1.2876 0.0000  0.0000  ?       ?       2.2120  0.3740  ?       ?      14.523  1.2876 ?              ?         
1 1 1 17  -27 3  o 14.904  1.2247 2.3186  0.3651  2.3186  0.3651  ?       ?       14.904  1.2247 ?       ?      ?              ?         
1 1 1 17  -27 6  o 14.819  0.9771 2.3263  0.2822  2.2154  0.4453  2.4008  0.3649  14.433  1.5425 15.205  1.1998 -0.7720671     1.954216  
1 1 1 17  -27 7  o 7.1040  2.0535 -0.0522 0.3335  -0.2704 0.3556  1.5385  0.9601  3.9057  1.8283 10.302  3.6777 -6.396540      4.107083  
1 1 1 17  -27 8  o 8.6690  3.4778 0.0000  0.0000  ?       ?       0.9891  0.9181  ?       ?      8.6690  3.4778 ?              ?         
1 1 1 17  -27 9  o 13.510  1.1621 0.0000  0.0000  ?       ?       1.9069  0.3140  ?       ?      13.510  1.1621 ?              ?         
1 1 1 17  -27 10 o 2.7268  1.3567 -0.6717 0.2911  -0.6717 0.2911  ?       ?       2.7268  1.3567 ?       ?      ?              ?         
1 1 1 17  -27 11 o 9.5249  0.9575 0.9501  0.1810  1.1021  0.2771  0.8370  0.2390  10.176  1.3616 8.8739  1.3466 1.301937       1.915022  
1 1 1 17  -27 13 o 21.093  1.0832 4.5437  0.4309  5.8121  0.7791  3.9847  0.5172  22.875  1.7030 19.311  1.3392 3.563431       2.166464  
1 1 1 17  -27 14 o 8.3175  1.1957 0.9229  0.2041  0.2705  0.3247  1.3489  0.2624  5.3283  2.0912 11.307  1.1602 -5.978382      2.391463  
1 1 1 17  -27 16 o 3.4355  1.0778 -0.0470 0.1469  0.0531  0.2281  -0.1179 0.1920  3.8964  1.6610 2.9745  1.3738 0.9218438      2.155502  
1 1 1 17  -26 0  o 17.645  0.8955 3.2099  0.3150  2.9499  0.4266  3.5220  0.4673  16.864  1.2648 18.425  1.2680 -1.561174      1.790938  
1 1 1 17  -26 2  o 13.627  1.3096 0.0000  0.0000  ?       ?       1.9299  0.3569  ?       ?      13.627  1.3096 ?              ?         
1 1 1 17  -26 3  o 4.0382  1.8485 -0.1811 0.3387  -0.1811 0.3387  ?       ?       4.0382  1.8485 ?       ?      ?              ?         
1 1 1 17  -26 4  o 6.3381  2.9192 0.0000  0.0000  ?       ?       -0.2365 0.8592  ?       ?      6.3381  2.9192 ?              ?         
1 1 1 17  -26 5  o 16.166  1.2418 2.7153  0.4015  2.7153  0.4015  ?       ?       16.166  1.2418 ?       ?      ?              ?         
1 1 1 17  -26 6  o 7.9857  1.6852 0.0000  0.0000  ?       ?       0.7064  0.2608  ?       ?      7.9857  1.6852 ?              ?         
1 1 1 17  -26 7  o 6.5978  2.0126 0.4938  0.2897  0.4938  0.2897  ?       ?       6.5978  2.0126 ?       ?      ?              ?         
1 1 1 17  -26 8  o 4.1402  1.6627 0.0000  0.0000  ?       ?       0.1098  0.2102  ?       ?      4.1402  1.6627 ?              ?         
1 1 1 17  -26 9  o 10.013  1.4492 1.3535  0.2526  0.6938  0.4922  1.5894  0.2943  7.6575  2.6430 12.369  1.1897 -4.711424      2.898416  
1 1 1 17  -26 10 o 8.9268  1.3453 0.0000  0.0000  ?       ?       0.8366  0.2402  ?       ?      8.9268  1.3453 ?              ?         
1 1 1 17  -26 12 o 11.709  1.3171 1.4508  0.3084  1.4508  0.3084  ?       ?       11.709  1.3171 ?       ?      ?              ?         
1 1 1 17  -26 13 o 6.6231  0.9162 0.3815  0.1738  -0.3487 0.2445  1.1279  0.2472  2.8785  1.3917 10.368  1.1921 -7.489198      1.832488  
1 1 1 17  -26 14 o 7.1691  1.4495 0.0000  0.0000  ?       ?       0.5703  0.2006  ?       ?      7.1691  1.4495 ?              ?         
1 1 1 17  -26 15 o 8.9749  1.3319 0.8607  0.2391  0.8607  0.2391  ?       ?       8.9749  1.3319 ?       ?      ?              ?         
1 1 1 17  -26 16 o 2.8459  1.3570 -0.2261 0.2123  -0.2261 0.2123  ?       ?       2.8459  1.3570 ?       ?      ?              ?         
1 1 1 17  -26 17 o 9.8761  1.0251 0.0000  0.0000  ?       ?       1.0180  0.2025  ?       ?      9.8761  1.0251 ?              ?         
1 1 1 17  -26 19 o 8.2232  2.2893 0.9036  0.3902  0.9036  0.3902  ?       ?       8.2232  2.2893 ?       ?      ?              ?         
1 1 1 17  -25 0  o 21.292  1.6857 4.8744  0.5886  4.8197  0.6656  5.0706  1.2610  21.542  1.5449 21.041  2.9965 0.5005856      3.371314  
1 1 1 17  -25 1  o 8.1631  1.8884 0.7925  0.3048  0.8822  0.3194  -0.1233 1.0206  9.0059  1.8367 7.3203  3.3000 1.685615       3.776705  
1 1 1 17  -25 2  o 3.8730  1.7699 -0.1823 0.3090  -0.1823 0.3090  ?       ?       3.8730  1.7699 ?       ?      ?              ?         
1 1 1 17  -25 3  o 16.939  1.3357 0.0000  0.0000  ?       ?       2.9522  0.4525  ?       ?      16.939  1.3357 ?              ?         
1 1 1 17  -25 4  o 5.0374  1.9197 0.0000  0.0000  ?       ?       0.2022  0.2688  ?       ?      5.0374  1.9197 ?              ?         
1 1 1 17  -25 5  o 8.3935  1.2594 0.7671  0.2049  0.7214  0.2911  0.8119  0.2883  8.1215  1.8354 8.6655  1.7249 -0.5439720     2.518702  
1 1 1 17  -25 6  o 24.186  1.2504 5.3644  0.5384  8.1082  1.1109  4.5220  0.6156  27.503  2.0197 20.869  1.4749 6.634367       2.500878  
1 1 1 17  -25 7  o 7.6389  1.3997 0.7750  0.2474  -0.0911 0.5339  1.0117  0.2791  5.4137  2.4154 9.8640  1.4150 -4.450270      2.799372  
1 1 1 17  -25 9  o 11.810  1.2714 1.4526  0.3003  1.4526  0.3003  ?       ?       11.810  1.2714 ?       ?      ?              ?         
1 1 1 17  -25 11 o 11.500  1.2525 1.3817  0.2881  1.3817  0.2881  ?       ?       11.500  1.2525 ?       ?      ?              ?         
1 1 1 17  -25 12 o 21.456  1.4573 0.0000  0.0000  ?       ?       4.8714  0.6253  ?       ?      21.456  1.4573 ?              ?         
1 1 1 17  -25 13 o 7.5471  1.7178 0.6446  0.2535  0.6446  0.2535  ?       ?       7.5471  1.7178 ?       ?      ?              ?         
1 1 1 17  -25 16 o 2.9814  1.4777 -0.6816 0.3312  -0.6816 0.3312  ?       ?       2.9814  1.4777 ?       ?      ?              ?         
1 1 1 17  -25 17 o 7.3055  3.1524 0.0000  0.0000  ?       ?       0.6664  0.8399  ?       ?      7.3055  3.1524 ?              ?         
1 1 1 17  -25 18 o 5.1441  0.9931 0.2836  0.1267  0.0177  0.1864  0.5122  0.1728  3.4649  1.4900 6.8234  1.3133 -3.358542      1.986202  
1 1 1 17  -25 19 o 7.3144  1.1078 0.0000  0.0000  ?       ?       0.5699  0.1621  ?       ?      7.3144  1.1078 ?              ?         
1 1 1 17  -24 0  o 24.753  0.9465 6.2416  0.4659  5.9614  0.6209  6.6024  0.7046  24.144  1.2859 25.362  1.3891 -1.218084      1.892917  
1 1 1 17  -24 1  o 19.322  0.9024 3.5087  0.3286  2.9648  0.3927  4.7787  0.6001  17.065  1.1506 21.578  1.3904 -4.512358      1.804754  
1 1 1 17  -24 2  o 5.2009  1.9592 0.0000  0.0000  ?       ?       0.2212  0.2773  ?       ?      5.2009  1.9592 ?              ?         
1 1 1 17  -24 3  o 4.2655  1.4745 -0.5560 0.2617  -0.2949 0.6591  -0.6049 0.2852  5.6991  2.5979 2.8318  1.3957 2.867268       2.949050  
1 1 1 17  -24 4  o 8.5469  1.7844 0.6636  0.2608  1.1239  0.6443  0.5735  0.2852  9.8465  3.0007 7.2472  1.9319 2.599311       3.568823  
1 1 1 17  -24 5  f 21.398  1.2458 4.6876  0.5331  4.6876  0.5331  ?       ?       21.398  1.2458 ?       ?      ?              ?         
1 1 1 17  -24 6  f 14.384  1.1973 0.0000  0.0000  ?       ?       2.1161  0.3444  ?       ?      14.384  1.1973 ?              ?         
1 1 1 17  -24 7  o 10.487  0.9876 1.1250  0.2062  1.2795  0.3072  0.9983  0.2782  11.141  1.3785 9.8334  1.4147 1.307833       1.975281  
1 1 1 17  -24 8  o 7.8518  1.8451 0.6746  0.2852  0.6746  0.2852  ?       ?       7.8518  1.8451 ?       ?      ?              ?         
1 1 1 17  -24 9  o 17.240  0.8235 2.7433  0.2691  2.1063  0.3243  4.1534  0.4825  14.353  1.1297 20.127  1.1986 -5.774067      1.647079  
1 1 1 17  -24 10 o 3.6866  1.7728 -0.4967 0.3823  -0.4967 0.3823  ?       ?       3.6866  1.7728 ?       ?      ?              ?         
1 1 1 17  -24 11 o 9.0104  1.0744 0.9147  0.1801  0.6555  0.2734  1.1134  0.2393  7.6436  1.8131 10.377  1.1532 -2.733717      2.148793  
1 1 1 17  -24 12 o 4.4541  1.8110 0.1192  0.2535  0.1192  0.2535  ?       ?       4.4541  1.8110 ?       ?      ?              ?         
1 1 1 17  -24 13 o 8.8173  1.9618 0.8859  0.3369  0.8859  0.3369  ?       ?       8.8173  1.9618 ?       ?      ?              ?         
1 1 1 17  -24 14 o 7.4702  1.2730 0.9080  0.2400  1.1422  0.2491  -2.1243 0.8963  10.467  1.1900 4.4731  2.2508 5.994309       2.545960  
1 1 1 17  -24 15 o 4.9303  1.1357 0.2619  0.1385  0.0951  0.2225  0.3673  0.1769  4.1226  1.6898 5.7379  1.5179 -1.615270      2.271435  
1 1 1 17  -24 18 o 5.4048  1.0785 0.3488  0.1300  0.1737  0.2118  0.4547  0.1647  4.4079  1.6973 6.4018  1.3309 -1.993944      2.156905  
1 1 1 17  -24 19 o 4.0234  1.0574 0.1487  0.1147  0.1015  0.1749  0.1843  0.1520  3.8097  1.5221 4.2370  1.4682 -0.4272499     2.114786  
1 1 1 17  -24 20 o 3.1286  1.2750 0.0000  0.0000  ?       ?       0.0554  0.1260  ?       ?      3.1286  1.2750 ?              ?         
1 1 1 17  -23 0  o 21.821  1.4939 0.0000  0.0000  ?       ?       4.8689  0.6520  ?       ?      21.821  1.4939 ?              ?         
1 1 1 17  -23 1  o 4.9337  1.6086 -0.1538 0.2654  -0.2420 0.6821  -0.1380 0.2881  5.9935  2.7000 3.8738  1.7494 2.119699       3.217243  
1 1 1 17  -23 3  o 7.9019  1.6795 0.0000  0.0000  ?       ?       0.6662  0.2575  ?       ?      7.9019  1.6795 ?              ?         
1 1 1 17  -23 4  o 28.820  1.4799 0.0000  0.0000  ?       ?       8.5072  0.8530  ?       ?      28.820  1.4799 ?              ?         
1 1 1 17  -23 5  o 15.811  1.1279 2.5375  0.3567  2.5375  0.3567  ?       ?       15.811  1.1279 ?       ?      ?              ?         
1 1 1 17  -23 6  o 20.534  1.2005 4.2932  0.4930  4.2932  0.4930  ?       ?       20.534  1.2005 ?       ?      ?              ?         
1 1 1 17  -23 7  o 17.307  0.8205 2.8718  0.2738  2.4159  0.3368  3.7605  0.4702  15.418  1.0922 19.195  1.2248 -3.777874      1.641019  
1 1 1 17  -23 8  o 16.983  0.8154 2.9211  0.2748  2.7855  0.3630  3.1030  0.4205  16.540  1.0972 17.425  1.2066 -0.8847275     1.630872  
1 1 1 17  -23 9  f 19.201  1.1434 3.7644  0.4391  3.7644  0.4391  ?       ?       19.201  1.1434 ?       ?      ?              ?         
1 1 1 17  -23 10 o 9.3785  1.8672 0.9568  0.3378  0.9568  0.3378  ?       ?       9.3785  1.8672 ?       ?      ?              ?         
1 1 1 17  -23 11 o 13.108  3.3701 0.0000  0.0000  ?       ?       2.1356  0.8883  ?       ?      13.108  3.3701 ?              ?         
1 1 1 17  -23 12 o 7.4458  0.9288 0.4264  0.1653  1.4266  0.2763  -0.1316 0.2064  11.756  1.1751 3.1358  1.4386 8.619941       1.857558  
1 1 1 17  -23 13 o 10.902  1.0735 0.0000  0.0000  ?       ?       1.2245  0.2340  ?       ?      10.902  1.0735 ?              ?         
1 1 1 17  -23 14 f 3.1984  1.4097 0.0000  0.0000  ?       ?       -0.0315 0.1753  ?       ?      3.1984  1.4097 ?              ?         
1 1 1 17  -23 15 o 2.2721  1.1356 -0.5660 0.2155  -0.5660 0.2155  ?       ?       2.2721  1.1356 ?       ?      ?              ?         
1 1 1 17  -23 16 o 7.2648  1.0080 0.6987  0.1575  0.0689  0.2519  1.1029  0.2018  4.1914  1.7641 10.338  0.9759 -6.146653      2.016056  
1 1 1 17  -23 17 o 4.7887  1.5053 0.0000  0.0000  ?       ?       0.2492  0.1605  ?       ?      4.7887  1.5053 ?              ?         
1 1 1 17  -23 18 o 3.7656  0.9208 0.0583  0.1121  -0.2315 0.1684  0.2888  0.1502  2.4336  1.1718 5.0977  1.4207 -2.664021      1.841601  
1 1 1 17  -23 19 o 4.3179  1.4631 0.0000  0.0000  ?       ?       0.1976  0.1506  ?       ?      4.3179  1.4631 ?              ?         
1 1 1 17  -22 1  o 5.4897  1.3125 0.2032  0.1941  0.5288  0.2904  -0.0600 0.2611  7.0557  1.9785 3.9238  1.7252 3.131861       2.625026  
1 1 1 17  -22 2  o 20.179  0.8752 4.0888  0.3517  3.7255  0.4717  4.5433  0.5276  19.180  1.2298 21.178  1.2456 -1.997616      1.750347  
1 1 1 17  -22 3  o 25.414  1.3208 6.5570  0.6713  6.5570  0.6713  ?       ?       25.414  1.3208 ?       ?      ?              ?         
1 1 1 17  -22 4  o 11.317  1.0277 1.2895  0.2155  1.9357  0.3325  0.8210  0.2831  13.821  1.2029 8.8130  1.6667 5.007567       2.055481  
1 1 1 17  -22 5  o 20.441  1.2061 4.2372  0.4931  4.2372  0.4931  ?       ?       20.441  1.2061 ?       ?      ?              ?         
1 1 1 17  -22 6  o 18.797  1.2646 0.0000  0.0000  ?       ?       3.5889  0.4754  ?       ?      18.797  1.2646 ?              ?         
1 1 1 17  -22 7  o 2.9160  1.4272 -0.5293 0.2795  -0.5293 0.2795  ?       ?       2.9160  1.4272 ?       ?      ?              ?         
1 1 1 17  -22 8  o 7.3930  2.0348 0.4263  0.3070  0.4290  0.3244  0.4023  0.9504  6.4818  2.1473 8.3042  3.4570 -1.822380      4.069575  
1 1 1 17  -22 9  o 2.7684  1.3488 0.0000  0.0000  ?       ?       -0.4211 0.2408  ?       ?      2.7684  1.3488 ?              ?         
1 1 1 17  -22 10 o 4.1412  1.6751 0.0000  0.0000  ?       ?       0.0868  0.2155  ?       ?      4.1412  1.6751 ?              ?         
1 1 1 17  -22 11 o 21.760  0.8654 4.7198  0.3648  4.3593  0.4550  5.3687  0.6104  20.677  1.1002 22.843  1.3361 -2.165689      1.730807  
1 1 1 17  -22 12 o 12.946  0.7962 1.6877  0.2037  1.3622  0.2726  2.0990  0.3065  11.539  1.1814 14.353  1.0676 -2.814143      1.592336  
1 1 1 17  -22 13 f 4.9965  1.2559 0.2461  0.1689  -0.2401 0.3860  0.3614  0.1879  4.2277  1.9508 5.7653  1.5823 -1.537695      2.511796  
1 1 1 17  -22 14 o 19.298  1.4689 3.9315  0.5669  3.9315  0.5669  ?       ?       19.298  1.4689 ?       ?      ?              ?         
1 1 1 17  -22 15 o 2.3088  1.1159 0.0000  0.0000  ?       ?       -0.2367 0.1566  ?       ?      2.3088  1.1159 ?              ?         
1 1 1 17  -22 17 o 8.0429  1.1666 0.6764  0.1877  0.6764  0.1877  ?       ?       8.0429  1.1666 ?       ?      ?              ?         
1 1 1 17  -22 18 o 6.9466  0.8409 0.5136  0.1142  0.5537  0.1632  0.4752  0.1598  7.2779  1.1215 6.6153  1.2532 0.6625223      1.681709  
1 1 1 17  -22 19 f 2.7592  1.3209 -0.2492 0.2064  -0.2492 0.2064  ?       ?       2.7592  1.3209 ?       ?      ?              ?         
1 1 1 17  -22 20 o 6.5176  3.1144 0.0032  1.1335  0.0032  1.1335  ?       ?       6.5176  3.1144 ?       ?      ?              ?         
1 1 1 17  -22 21 f 2.8437  0.8743 -0.1261 0.1055  0.1172  0.1582  -0.3213 0.1417  3.7576  1.4628 1.9297  0.9582 1.827930       1.748683  
1 1 1 17  -21 0  o 6.4188  1.3876 0.4092  0.1976  0.5604  0.2971  0.2894  0.2645  7.2637  1.9881 5.5739  1.9363 1.689855       2.775168  
1 1 1 17  -21 1  o 12.141  1.0706 1.3588  0.2269  0.6979  0.2792  2.6437  0.3893  8.1082  1.7708 16.174  1.2036 -8.065286      2.141164  
1 1 1 17  -21 2  o 3.3538  1.0849 -0.3465 0.1863  -0.7872 0.2757  0.0234  0.2526  2.5285  1.2648 4.1790  1.7632 -1.650572      2.169894  
1 1 1 17  -21 4  o 31.638  1.5514 0.0000  0.0000  ?       ?       10.203  0.9817  ?       ?      31.638  1.5514 ?              ?         
1 1 1 17  -21 5  o 24.208  1.6925 6.4467  0.7665  8.4551  1.0480  4.1372  1.1239  28.701  1.8258 19.715  2.8503 8.986031       3.384930  
1 1 1 17  -21 6  o 26.913  2.4986 0.0000  0.0000  ?       ?       7.6112  1.3449  ?       ?      26.913  2.4986 ?              ?         
1 1 1 17  -21 7  o 10.232  1.3514 1.0644  0.2765  1.0644  0.2765  ?       ?       10.232  1.3514 ?       ?      ?              ?         
1 1 1 17  -21 8  o 6.4793  1.2558 0.4284  0.1808  0.1940  0.2511  0.6807  0.2605  4.9613  1.8652 7.9973  1.6820 -3.036006      2.511611  
1 1 1 17  -21 9  o 26.756  0.9529 6.9850  0.4918  6.2052  0.6068  8.4774  0.8395  24.716  1.2276 28.797  1.4577 -4.081253      1.905762  
1 1 1 17  -21 10 o 16.764  1.1191 0.0000  0.0000  ?       ?       2.8534  0.3752  ?       ?      16.764  1.1191 ?              ?         
1 1 1 17  -21 11 o 10.145  1.2294 1.3589  0.2850  -0.2058 0.4422  2.4712  0.3728  4.7265  2.1474 15.563  1.1977 -10.83667      2.458843  
1 1 1 17  -21 12 o 12.639  0.8438 1.4812  0.2005  0.9499  0.2474  2.4982  0.3423  9.6202  1.2857 15.657  1.0930 -6.037007      1.687515  
1 1 1 17  -21 13 o 13.947  1.0341 0.0000  0.0000  ?       ?       1.9790  0.2884  ?       ?      13.947  1.0341 ?              ?         
1 1 1 17  -21 14 o 13.862  0.9935 1.9599  0.2754  1.9599  0.2754  ?       ?       13.862  0.9935 ?       ?      ?              ?         
1 1 1 17  -21 15 o 8.2589  0.9448 0.7459  0.1444  0.4415  0.2015  1.0674  0.2071  6.3210  1.5935 10.197  1.0157 -3.875955      1.889670  
1 1 1 17  -21 16 o 7.2002  1.1406 0.0000  0.0000  ?       ?       0.5379  0.1643  ?       ?      7.2002  1.1406 ?              ?         
1 1 1 17  -21 17 o 5.7165  0.8198 0.0371  0.1290  0.9181  0.2398  -0.3218 0.1530  9.3568  1.2813 2.0762  1.0231 7.280634       1.639628  
1 1 1 17  -21 18 o 8.4663  2.0950 0.3631  0.1344  2.2009  1.1319  0.3368  0.1353  11.373  3.9999 5.5594  1.2478 5.813901       4.190065  
1 1 1 17  -21 19 o 5.1950  1.6151 0.2999  0.1854  0.2999  0.1854  ?       ?       5.1950  1.6151 ?       ?      ?              ?         
1 1 1 17  -21 20 o 10.571  0.6640 1.1627  0.1385  1.1138  0.2110  1.1998  0.1836  10.343  1.0203 10.800  0.8502 -0.4572487     1.328100  
1 1 1 17  -21 21 o 12.213  0.9638 0.0000  0.0000  ?       ?       1.5506  0.2354  ?       ?      12.213  0.9638 ?              ?         
1 1 1 17  -20 0  o 4.5838  1.8701 0.0848  0.2713  0.0848  0.2713  ?       ?       4.5838  1.8701 ?       ?      ?              ?         
1 1 1 17  -20 1  o 2.5021  1.2522 0.0000  0.0000  ?       ?       -0.7772 0.2707  ?       ?      2.5021  1.2522 ?              ?         
1 1 1 17  -20 2  o 18.280  0.9214 3.3264  0.3320  3.6789  0.5251  3.0917  0.4285  19.062  1.3772 17.497  1.2245 1.565065       1.842835  
1 1 1 17  -20 3  o 35.809  1.7020 13.350  1.2135  13.804  1.6596  12.828  1.7790  36.538  2.2710 35.080  2.5356 1.457600       3.403918  
1 1 1 17  -20 4  o 28.492  0.9968 8.1026  0.5604  7.5239  0.7253  8.9594  0.8826  27.270  1.3299 29.715  1.4850 -2.445259      1.993505  
1 1 1 17  -20 5  o 28.333  1.0169 8.1204  0.5754  8.7532  0.8371  7.5537  0.7922  29.381  1.4246 27.286  1.4516 2.094416       2.033873  
1 1 1 17  -20 6  o 20.308  1.2255 0.0000  0.0000  ?       ?       4.1713  0.4978  ?       ?      20.308  1.2255 ?              ?         
1 1 1 17  -20 7  o 20.286  1.1775 0.0000  0.0000  ?       ?       4.1609  0.4777  ?       ?      20.286  1.1775 ?              ?         
1 1 1 17  -20 8  o 36.868  1.6791 14.137  1.2290  14.788  1.8701  13.643  1.6305  37.530  2.4915 36.205  2.2518 1.325012       3.358261  
1 1 1 17  -20 9  o 8.0805  1.1060 0.9172  0.2583  -1.2852 0.5442  1.5579  0.2935  3.7604  1.8687 12.401  1.1834 -8.640137      2.211962  
1 1 1 17  -20 11 o 11.160  1.1582 0.0000  0.0000  ?       ?       1.2647  0.2585  ?       ?      11.160  1.1582 ?              ?         
1 1 1 17  -20 12 o 18.052  0.7779 3.3213  0.2800  3.4779  0.3880  3.1511  0.4046  18.511  1.0481 17.594  1.1497 0.9173775      1.555770  
1 1 1 17  -20 13 o 6.6488  1.4193 0.0000  0.0000  ?       ?       0.4727  0.1832  ?       ?      6.6488  1.4193 ?              ?         
1 1 1 17  -20 14 o 17.474  0.7082 3.0869  0.2464  2.9352  0.3306  3.2766  0.3697  17.002  0.9723 17.947  1.0299 -0.9449444     1.416338  
1 1 1 17  -20 16 o 13.616  0.9297 0.0000  0.0000  ?       ?       1.8962  0.2532  ?       ?      13.616  0.9297 ?              ?         
1 1 1 17  -20 17 o 6.2336  1.6667 0.3456  0.1909  0.3449  0.1990  0.3534  0.6769  5.6031  1.6599 6.8642  2.8906 -1.261012      3.333309  
1 1 1 17  -20 18 o 4.7264  1.6320 0.2289  0.1877  0.2289  0.1877  ?       ?       4.7264  1.6320 ?       ?      ?              ?         
1 1 1 17  -20 19 o 3.8804  1.0013 0.1398  0.0975  0.1061  0.1752  0.1549  0.1173  3.8692  1.5307 3.8916  1.2912 -0.2237034E-01 2.002544  
1 1 1 17  -20 21 o 9.0003  1.7230 0.9793  0.1729  1.1335  0.8326  0.9724  0.1767  8.3233  3.3227 9.6773  0.9131 -1.354009      3.445914  
1 1 1 17  -19 0  o 8.6659  1.8106 0.7911  0.3036  0.7911  0.3036  ?       ?       8.6659  1.8106 ?       ?      ?              ?         
1 1 1 17  -19 1  o 31.942  1.5676 10.517  0.9940  11.126  1.3530  9.8024  1.4651  33.008  2.0494 30.875  2.3727 2.133326       3.135245  
1 1 1 17  -19 2  o 40.133  1.2814 16.369  1.0279  16.014  1.4244  16.755  1.4849  39.686  1.7946 40.579  1.8297 -0.8934898     2.562850  
1 1 1 17  -19 3  o 22.312  0.8633 5.0189  0.3852  5.0643  0.5498  4.9751  0.5398  22.410  1.2266 22.214  1.2150 0.1964531      1.726543  
1 1 1 17  -19 4  o 37.899  1.2307 14.584  0.9308  15.273  1.3728  13.998  1.2663  38.711  1.7731 37.086  1.7073 1.625389       2.461411  
1 1 1 17  -19 5  o 11.815  0.9318 1.4180  0.2191  1.2839  0.3139  1.5453  0.3060  11.261  1.3939 12.370  1.2368 -1.109391      1.863547  
1 1 1 17  -19 6  o 8.8665  1.5917 1.0473  0.2710  0.0036  0.7042  1.2287  0.2936  6.7124  2.8914 11.021  1.3320 -4.308115      3.183429  
1 1 1 17  -19 7  o 23.176  2.0487 5.5241  0.9496  5.5241  0.9496  ?       ?       23.176  2.0487 ?       ?      ?              ?         
1 1 1 17  -19 9  o 11.464  1.1852 1.3290  0.2718  1.3290  0.2718  ?       ?       11.464  1.1852 ?       ?      ?              ?         
1 1 1 17  -19 10 o 5.9027  1.8712 0.3556  0.2474  0.3556  0.2474  ?       ?       5.9027  1.8712 ?       ?      ?              ?         
1 1 1 17  -19 11 o 19.958  1.1087 4.0311  0.4425  4.0311  0.4425  ?       ?       19.958  1.1087 ?       ?      ?              ?         
1 1 1 17  -19 12 o 9.9614  1.2824 1.3948  0.2484  0.1548  0.4214  2.0548  0.3074  5.6825  2.3267 14.240  1.0794 -8.557687      2.564892  
1 1 1 17  -19 13 o 24.081  1.4361 5.9628  0.6917  5.9628  0.6917  ?       ?       24.081  1.4361 ?       ?      ?              ?         
1 1 1 17  -19 14 o 18.003  2.0190 3.9399  0.4311  3.3264  1.2352  4.0250  0.4601  16.156  3.8682 19.850  1.1588 -3.694649      4.038091  
1 1 1 17  -19 15 o 21.248  2.1244 0.0000  0.0000  ?       ?       4.8536  0.9028  ?       ?      21.248  2.1244 ?              ?         
1 1 1 17  -19 17 o 2.9851  0.9142 -0.2089 0.1061  0.1546  0.1895  -0.3749 0.1281  4.2742  1.6169 1.6961  0.8534 2.578093       1.828335  
1 1 1 17  -19 18 o 13.269  0.7077 1.8149  0.1862  1.7540  0.2793  1.8637  0.2499  13.042  1.0708 13.496  0.9257 -0.4532995     1.415457  
1 1 1 17  -19 19 o 6.4714  0.8749 0.4988  0.1055  0.2670  0.1663  0.6548  0.1364  4.9475  1.5277 7.9953  0.8532 -3.047791      1.749821  
1 1 1 17  -19 20 o 8.4683  0.8502 0.0000  0.0000  ?       ?       0.7361  0.1440  ?       ?      8.4683  0.8502 ?              ?         
1 1 1 17  -19 21 o 6.8922  1.7708 0.4743  0.3923  -0.3760 0.6228  1.0335  0.5051  4.9663  2.3484 8.8182  2.6509 -3.851896      3.541522  
1 1 1 17  -18 0  o 26.329  0.9659 6.9249  0.5057  7.5966  0.7670  6.4085  0.6725  27.443  1.3975 25.215  1.3336 2.227438       1.931752  
1 1 1 17  -18 1  o 67.640  2.0962 47.508  2.8327  49.114  4.1250  46.075  3.8968  68.686  3.0028 66.594  2.9258 2.092751       4.192498  
1 1 1 17  -18 2  o 19.517  1.1846 0.0000  0.0000  ?       ?       3.8343  0.4624  ?       ?      19.517  1.1846 ?              ?         
1 1 1 17  -18 3  o 5.9988  1.8181 0.0000  0.0000  ?       ?       0.3681  0.2370  ?       ?      5.9988  1.8181 ?              ?         
1 1 1 17  -18 4  o 14.951  1.4776 1.8718  0.3086  2.9165  0.8988  1.7322  0.3285  16.790  2.6764 13.112  1.2528 3.678535       2.955137  
1 1 1 17  -18 6  o 9.9681  1.2492 1.0027  0.2490  1.0027  0.2490  ?       ?       9.9681  1.2492 ?       ?      ?              ?         
1 1 1 17  -18 7  o 34.580  1.2251 12.234  0.8409  11.794  1.2554  12.592  1.1325  33.970  1.8479 35.191  1.6090 -1.221481      2.450227  
1 1 1 17  -18 8  o 20.627  1.1032 4.4900  0.4277  3.7790  0.7071  4.9002  0.5371  19.226  1.8389 22.028  1.2192 -2.802540      2.206335  
1 1 1 17  -18 9  o 15.328  1.1044 0.0000  0.0000  ?       ?       2.3702  0.3386  ?       ?      15.328  1.1044 ?              ?         
1 1 1 17  -18 12 o 29.498  1.5225 7.7196  0.6382  11.263  1.7878  7.2021  0.6833  32.373  2.7613 26.623  1.2832 5.749825       3.044928  
1 1 1 17  -18 13 o 12.268  1.6438 2.1906  0.4055  3.1301  0.4913  0.1829  0.7182  17.491  1.4045 7.0445  2.9726 10.44638       3.287674  
1 1 1 17  -18 15 o 13.590  1.2348 1.8925  0.3356  1.8925  0.3356  ?       ?       13.590  1.2348 ?       ?      ?              ?         
1 1 1 17  -18 16 o 8.4897  0.8817 0.7865  0.1364  0.6265  0.2210  0.8850  0.1735  7.6440  1.4989 9.3353  0.9290 -1.691360      1.763447  
1 1 1 17  -18 18 o 14.477  1.0293 2.1595  0.2980  2.1595  0.2980  ?       ?       14.477  1.0293 ?       ?      ?              ?         
1 1 1 17  -18 19 o 3.6394  0.8519 0.0304  0.0845  0.2954  0.1477  -0.0986 0.1031  5.1879  1.3938 2.0910  0.9798 3.096871       1.703771  
1 1 1 17  -18 20 o 6.5396  1.8227 0.4321  0.3364  0.5138  0.5806  0.3907  0.4127  6.9214  2.7702 6.1578  2.3697 0.7636156      3.645451  
1 1 1 17  -18 21 o 9.8179  2.4953 1.2312  0.4912  1.2312  0.4912  ?       ?       9.8179  2.4953 ?       ?      ?              ?         
1 1 1 17  -17 0  f 25.029  1.3438 0.0000  0.0000  ?       ?       6.3053  0.6727  ?       ?      25.029  1.3438 ?              ?         
1 1 1 17  -17 1  o 28.249  1.3920 0.0000  0.0000  ?       ?       8.0371  0.7864  ?       ?      28.249  1.3920 ?              ?         
1 1 1 17  -17 2  o 7.0775  2.0370 0.1998  0.2620  0.5664  0.9568  0.1701  0.2725  9.1467  3.5900 5.0084  1.9259 4.138231       4.073941  
1 1 1 17  -17 3  o 23.787  2.4692 5.7976  1.1747  5.7976  1.1747  ?       ?       23.787  2.4692 ?       ?      ?              ?         
1 1 1 17  -17 4  o 34.020  1.2250 11.686  0.8178  11.924  1.2930  11.528  1.0558  34.266  1.8866 33.773  1.5630 0.4936104      2.449989  
1 1 1 17  -17 6  o 20.655  1.8760 4.3385  0.7750  4.3385  0.7750  ?       ?       20.655  1.8760 ?       ?      ?              ?         
1 1 1 17  -17 7  o 6.6625  1.6996 0.0365  0.2077  1.0141  0.6499  -0.0747 0.2192  9.8018  3.0192 3.5232  1.5616 6.278622       3.399142  
1 1 1 17  -17 9  o 28.503  1.7593 8.2902  1.0029  8.2902  1.0029  ?       ?       28.503  1.7593 ?       ?      ?              ?         
1 1 1 17  -17 10 o 34.366  1.6357 12.913  1.0343  10.343  1.7435  14.308  1.2848  31.300  2.7851 37.432  1.7162 -6.132021      3.271374  
1 1 1 17  -17 11 o 10.338  2.3906 1.2126  0.5967  0.2452  1.1747  1.5490  0.6927  8.8537  3.7715 11.821  2.9388 -2.967804      4.781275  
1 1 1 17  -17 12 o 5.8623  1.4300 0.3315  0.1814  0.2162  0.4077  0.3600  0.2025  5.8759  2.3315 5.8486  1.6563 0.2734089E-01  2.859943  
1 1 1 17  -17 13 o 4.7512  2.0780 -0.0540 0.3747  -0.0540 0.3747  ?       ?       4.7512  2.0780 ?       ?      ?              ?         
1 1 1 17  -17 14 o 26.909  0.9667 7.3889  0.5166  7.5844  0.7821  7.2377  0.6881  27.191  1.4382 26.627  1.2922 0.5640717      1.933431  
1 1 1 17  -17 15 o 11.877  0.7768 1.2732  0.1661  1.8338  0.3347  1.0900  0.1913  13.382  1.2504 10.373  0.9221 3.009448       1.553612  
1 1 1 17  -17 16 o 3.3002  1.2768 0.0000  0.0000  ?       ?       0.0742  0.1201  ?       ?      3.3002  1.2768 ?              ?         
1 1 1 17  -17 17 o 9.0536  0.7837 0.0000  0.0000  ?       ?       0.8308  0.1419  ?       ?      9.0536  0.7837 ?              ?         
1 1 1 17  -17 18 o 6.1345  0.8347 0.0000  0.0000  ?       ?       0.3837  0.1024  ?       ?      6.1345  0.8347 ?              ?         
1 1 1 17  -17 19 o 3.9541  1.2572 -0.0186 0.1140  -0.0318 0.1188  0.1337  0.4049  2.6069  1.1533 5.3013  2.2343 -2.694455      2.514379  
1 1 1 17  -17 20 o 5.4560  0.7453 0.2774  0.0890  0.0278  0.1144  0.6609  0.1418  2.8866  1.2004 8.0253  0.8837 -5.138734      1.490562  
1 1 1 17  -16 0  o 26.947  1.6702 7.6014  0.8625  5.1941  1.2287  9.9396  1.2110  22.542  2.7255 31.353  1.9312 -8.811188      3.340332  
1 1 1 17  -16 1  o 17.396  1.9618 3.8855  0.5244  1.9153  1.0028  4.6269  0.6152  13.348  3.6519 21.443  1.4345 -8.094571      3.923533  
1 1 1 17  -16 2  o 17.051  1.4997 3.3373  0.3850  2.4209  0.8076  3.6069  0.4380  15.151  2.7679 18.951  1.1557 -3.800530      2.999488  
1 1 1 17  -16 3  o 11.079  1.2240 0.0000  0.0000  ?       ?       1.2338  0.2712  ?       ?      11.079  1.2240 ?              ?         
1 1 1 17  -16 4  o 29.072  1.1591 8.6206  0.6597  8.0822  1.0267  8.9990  0.8608  28.259  1.8166 29.885  1.4402 -1.626158      2.318299  
1 1 1 17  -16 5  o 21.576  1.1901 0.0000  0.0000  ?       ?       4.6814  0.5135  ?       ?      21.576  1.1901 ?              ?         
1 1 1 17  -16 6  o 30.914  1.4388 0.0000  0.0000  ?       ?       9.6451  0.8896  ?       ?      30.914  1.4388 ?              ?         
1 1 1 17  -16 7  o 23.966  1.0833 5.7284  0.4764  6.0109  0.8771  5.6102  0.5674  24.328  1.8027 23.604  1.2018 0.7240562      2.166535  
1 1 1 17  -16 8  o 11.826  1.5597 2.0502  0.2979  0.5008  0.6176  2.5201  0.3401  7.8244  2.9284 15.828  1.0744 -8.003983      3.119307  
1 1 1 17  -16 9  o 35.594  1.8264 13.159  1.2869  13.465  1.9734  12.933  1.6975  35.856  2.7518 35.331  2.4023 0.5257225      3.652843  
1 1 1 17  -16 10 o 22.808  0.9628 5.2481  0.4251  5.3363  0.6971  5.1959  0.5364  22.926  1.5202 22.690  1.1819 0.2359524      1.925635  
1 1 1 17  -16 11 o 22.273  0.9983 5.0266  0.4337  3.6572  0.5909  6.6259  0.6386  18.953  1.5589 25.593  1.2476 -6.640034      1.996667  
1 1 1 17  -16 12 o 12.275  1.7283 1.5423  0.4243  1.5423  0.4243  ?       ?       12.275  1.7283 ?       ?      ?              ?         
1 1 1 17  -16 13 o 19.826  1.0897 3.7986  0.4180  2.7528  0.5297  5.5233  0.6803  16.388  1.6163 23.264  1.4621 -6.876953      2.179443  
1 1 1 17  -16 14 o 20.549  0.9055 4.0897  0.3586  2.8337  0.4589  6.0610  0.5749  16.662  1.3770 24.435  1.1763 -7.773376      1.811078  
1 1 1 17  -16 15 o 14.806  0.9300 0.0000  0.0000  ?       ?       2.2182  0.2754  ?       ?      14.806  0.9300 ?              ?         
1 1 1 17  -16 16 o 5.4632  0.7844 0.0942  0.0947  0.7770  0.2075  -0.0854 0.1064  8.7156  1.1904 2.2109  1.0218 6.504761       1.568810  
1 1 1 17  -16 17 o 9.0726  0.5903 0.8417  0.1031  0.8020  0.1684  0.8656  0.1304  8.8833  0.9479 9.2620  0.7038 -0.3787231     1.180623  
1 1 1 17  -16 18 o 14.688  1.5905 0.0000  0.0000  ?       ?       2.2977  0.4672  ?       ?      14.688  1.5905 ?              ?         
1 1 1 17  -16 19 o 6.6816  0.6345 0.4087  0.0765  0.7385  0.1339  0.2491  0.0932  8.5221  0.7858 4.8411  0.9966 3.681061       1.269064  
1 1 1 17  -15 0  o 27.344  1.2123 7.6965  0.6485  6.2173  0.9525  8.9746  0.8854  24.815  1.9191 29.872  1.4820 -5.056608      2.424667  
1 1 1 17  -15 1  o 43.647  1.4145 19.281  1.2325  18.768  1.7833  19.750  1.7055  43.074  2.0700 44.220  1.9284 -1.146225      2.829097  
1 1 1 17  -15 2  o 16.290  1.2110 1.7355  0.2723  4.2672  0.8662  1.4579  0.2868  20.530  2.1096 12.051  1.1900 8.478976       2.422084  
1 1 1 17  -15 3  o 33.309  1.8485 11.205  1.2314  11.205  1.2314  ?       ?       33.309  1.8485 ?       ?      ?              ?         
1 1 1 17  -15 4  o 26.708  1.1612 7.3644  0.5894  6.6079  0.9737  7.8018  0.7404  25.561  1.9046 27.855  1.3290 -2.293461      2.322436  
1 1 1 17  -15 5  o 31.580  1.1577 10.139  0.7256  9.1914  1.0591  10.978  0.9961  30.157  1.7560 33.003  1.5091 -2.845695      2.315377  
1 1 1 17  -15 6  o 43.688  1.4013 19.324  1.2228  18.107  1.6839  20.681  1.7785  42.233  1.9936 45.143  1.9699 -2.909912      2.802663  
1 1 1 17  -15 7  o 21.938  2.9475 4.9948  1.2933  4.9948  1.2933  ?       ?       21.938  2.9475 ?       ?      ?              ?         
1 1 1 17  -15 8  o 27.407  1.3886 7.0595  0.7021  6.2318  0.8257  9.2216  1.3344  24.799  1.6647 30.014  2.2230 -5.214455      2.777235  
1 1 1 17  -15 9  o 9.2371  1.3559 0.3730  0.1942  1.9585  0.5849  0.1764  0.2059  13.835  2.1140 4.6396  1.6985 9.195148       2.711828  
1 1 1 17  -15 10 o 29.875  1.0975 9.1214  0.6510  8.0373  0.9334  10.148  0.9084  28.103  1.6607 31.648  1.4352 -3.545017      2.194953  
1 1 1 17  -15 11 o 12.376  1.9330 1.5698  0.4784  1.5698  0.4784  ?       ?       12.376  1.9330 ?       ?      ?              ?         
1 1 1 17  -15 12 o 11.876  1.3683 1.7694  0.2764  0.7243  0.4447  2.4276  0.3529  8.2504  2.4887 15.501  1.1383 -7.250582      2.736676  
1 1 1 17  -15 13 o 15.639  0.9389 0.0000  0.0000  ?       ?       2.4639  0.2937  ?       ?      15.639  0.9389 ?              ?         
1 1 1 17  -15 14 o 5.2179  2.0318 0.1871  0.3053  0.1871  0.3053  ?       ?       5.2179  2.0318 ?       ?      ?              ?         
1 1 1 17  -15 15 o 11.169  0.7280 0.7968  0.1265  2.2617  0.3366  0.5558  0.1365  14.921  1.1281 7.4164  0.9204 7.504435       1.455966  
1 1 1 17  -15 16 o 9.5692  1.0314 0.9309  0.1974  0.9309  0.1974  ?       ?       9.5692  1.0314 ?       ?      ?              ?         
1 1 1 17  -15 17 o 13.672  0.8182 0.0000  0.0000  ?       ?       1.8900  0.2237  ?       ?      13.672  0.8182 ?              ?         
1 1 1 17  -15 18 o 10.316  0.5515 1.0790  0.1133  0.9528  0.1573  1.2150  0.1634  9.6833  0.8123 10.948  0.7461 -1.265126      1.102985  
1 1 1 17  -14 0  o 19.007  2.2055 3.6503  0.8384  3.6503  0.8384  ?       ?       19.007  2.2055 ?       ?      ?              ?         
1 1 1 17  -14 1  o 48.281  1.5248 23.425  1.4612  24.573  2.2285  22.560  1.9352  49.288  2.2607 47.274  2.0468 2.013786       3.049652  
1 1 1 17  -14 2  o 51.098  1.5963 26.442  1.6304  26.112  2.3377  26.754  2.2749  50.776  2.3020 51.421  2.2120 -0.6456833     3.192550  
1 1 1 17  -14 3  o 10.610  1.3196 0.0000  0.0000  ?       ?       1.1309  0.2800  ?       ?      10.610  1.3196 ?              ?         
1 1 1 17  -14 4  o 53.479  1.6625 29.011  1.7771  27.814  2.4676  30.300  2.5615  52.332  2.3576 54.626  2.3445 -2.293613      3.324913  
1 1 1 17  -14 5  o 20.995  1.2550 4.9087  0.4741  3.0707  0.7609  6.0749  0.6061  17.399  2.1867 24.591  1.2324 -7.192537      2.510088  
1 1 1 17  -14 6  o 13.117  2.2893 1.9290  0.5818  1.3756  1.0779  2.1565  0.6912  11.686  3.9140 14.547  2.3756 -2.861408      4.578542  
1 1 1 17  -14 7  o 6.8193  2.8210 0.1527  0.6266  0.1527  0.6266  ?       ?       6.8193  2.8210 ?       ?      ?              ?         
1 1 1 17  -14 8  o 15.839  1.0236 1.9924  0.2587  3.5325  0.6483  1.7008  0.2822  18.670  1.7363 13.007  1.0846 5.662993       2.047233  
1 1 1 17  -14 10 o 36.398  1.4169 13.450  0.9930  13.187  1.2414  13.917  1.6547  36.013  1.7235 36.782  2.2493 -0.7695045     2.833719  
1 1 1 17  -14 11 o 3.2540  1.1884 -0.5642 0.1855  -1.1634 0.6132  -0.5039 0.1946  4.3006  2.1070 2.2075  1.0998 2.093049       2.376807  
1 1 1 17  -14 12 o 16.770  0.8534 2.9134  0.2709  2.6041  0.4506  3.0886  0.3390  16.024  1.4060 17.515  0.9677 -1.491711      1.706810  
1 1 1 17  -14 13 o 26.430  0.9216 7.0147  0.4849  6.2496  0.6521  7.9609  0.7252  24.830  1.3131 28.030  1.2936 -3.199722      1.843276  
1 1 1 17  -14 14 o 13.892  0.7621 1.9702  0.1968  1.9001  0.3465  2.0035  0.2391  13.679  1.2666 14.106  0.8477 -0.4267340     1.524122  
1 1 1 17  -14 15 o 15.013  1.0475 2.0358  0.2124  2.7108  0.6227  1.9468  0.2260  16.125  1.9308 13.901  0.8129 2.224174       2.094975  
1 1 1 17  -14 16 o 12.988  0.6167 1.6407  0.1542  1.9436  0.2638  1.4836  0.1900  13.850  0.9525 12.126  0.7836 1.723933       1.233390  
1 1 1 17  -14 17 o 8.5620  0.5550 0.7519  0.0931  0.6737  0.1425  0.8100  0.1229  8.1580  0.8732 8.9661  0.6852 -0.8080502     1.109985  
1 1 1 17  -14 18 o 3.4709  0.9117 0.0000  0.0000  ?       ?       0.1271  0.0641  ?       ?      3.4709  0.9117 ?              ?         
1 1 1 17  -13 0  o 55.984  1.7251 31.598  1.9289  29.973  2.6452  33.443  2.8188  54.453  2.4289 57.514  2.4505 -3.060390      3.450295  
1 1 1 17  -13 1  o 19.966  1.2062 4.1346  0.4173  3.7527  0.8122  4.2716  0.4864  19.291  2.1051 20.641  1.1782 -1.349953      2.412390  
1 1 1 17  -13 2  o 52.142  1.6132 27.273  1.6691  29.042  2.5547  25.955  2.2047  53.581  2.3839 50.703  2.1741 2.878674       3.226435  
1 1 1 17  -13 3  o 40.866  1.3207 16.758  1.0696  17.355  1.6387  16.315  1.4118  41.478  1.9754 40.253  1.7536 1.225025       2.641446  
1 1 1 17  -13 4  o 18.682  2.0310 4.7169  0.5087  2.1799  1.1319  5.3591  0.5695  14.258  3.8706 23.106  1.2324 -8.847987      4.062035  
1 1 1 17  -13 5  o 12.498  2.0063 0.9103  0.5689  3.5434  1.0746  -0.1148 0.6705  18.610  2.8872 6.3856  2.7865 12.22469       4.012560  
1 1 1 17  -13 6  o 26.316  1.2672 0.0000  0.0000  ?       ?       6.9588  0.6670  ?       ?      26.316  1.2672 ?              ?         
1 1 1 17  -13 7  o 14.416  1.0368 0.0000  0.0000  ?       ?       2.0860  0.2989  ?       ?      14.416  1.0368 ?              ?         
1 1 1 17  -13 8  o 9.9659  1.4594 0.8071  0.2123  1.4126  0.5807  0.7137  0.2281  11.514  2.5853 8.4176  1.3549 3.096653       2.918848  
1 1 1 17  -13 9  o 21.247  1.2226 3.9825  0.4318  5.7137  0.9875  3.5733  0.4801  23.663  2.0866 18.832  1.2748 4.831665       2.445176  
1 1 1 17  -13 10 o 28.244  1.0056 8.0938  0.5643  7.6901  0.8351  8.4330  0.7654  27.574  1.5143 28.914  1.3236 -1.339817      2.011231  
1 1 1 17  -13 11 o 17.003  0.9996 3.1808  0.3110  1.9738  0.4789  4.0613  0.4091  13.919  1.7204 20.087  1.0182 -6.167742      1.999125  
1 1 1 17  -13 12 f 21.383  0.8623 4.6460  0.3645  3.8144  0.5126  5.4965  0.5183  19.417  1.3199 23.348  1.1100 -3.930859      1.724601  
1 1 1 17  -13 13 o 16.640  0.9150 0.0000  0.0000  ?       ?       2.7876  0.3045  ?       ?      16.640  0.9150 ?              ?         
1 1 1 17  -13 14 o 7.7256  2.7971 0.5581  0.5571  0.5581  0.5571  ?       ?       7.7256  2.7971 ?       ?      ?              ?         
1 1 1 17  -13 15 o 16.541  0.6914 2.6809  0.2205  3.0706  0.3739  2.4729  0.2731  17.418  1.0732 15.663  0.8719 1.755104       1.382747  
1 1 1 17  -13 16 o 14.319  0.6055 2.0484  0.1702  1.9593  0.2186  2.1856  0.2712  13.939  0.7843 14.699  0.9227 -0.7594843     1.210947  
1 1 1 17  -13 17 o 17.792  0.6709 3.2522  0.2309  3.0416  0.3706  3.3858  0.2952  17.280  1.0724 18.304  0.8065 -1.024359      1.341827  
1 1 1 17  -12 0  o 58.642  1.7919 34.744  2.1001  34.962  3.0330  34.544  2.9108  58.808  2.5787 58.476  2.4889 0.3315887      3.583893  
1 1 1 17  -12 1  o 17.996  1.1365 0.0000  0.0000  ?       ?       3.2457  0.4090  ?       ?      17.996  1.1365 ?              ?         
1 1 1 17  -12 2  o 26.751  1.1080 7.1208  0.5558  7.3819  0.9814  6.9975  0.6743  27.089  1.8115 26.414  1.2764 0.6752853      2.216054  
1 1 1 17  -12 3  f 33.058  1.4779 9.3366  0.7338  13.764  1.9363  8.5943  0.7929  36.852  2.6271 29.264  1.3547 7.588333       2.955852  
1 1 1 17  -12 4  f 67.196  2.5090 46.897  3.2462  48.389  4.1147  44.438  5.2828  68.890  2.9864 65.501  4.0326 3.388916       5.018016  
1 1 1 17  -12 6  o 39.121  1.2555 15.264  0.9677  16.435  1.5268  14.478  1.2511  40.337  1.8926 37.905  1.6503 2.432575       2.511043  
1 1 1 17  -12 7  o 11.970  1.2731 0.8212  0.2135  2.7008  0.6634  0.6041  0.2255  16.329  2.0313 7.6105  1.5351 8.718115       2.546104  
1 1 1 17  -12 8  o 28.889  1.4304 8.4816  0.8067  8.4228  1.2860  8.5197  1.0359  28.759  2.2358 29.019  1.7849 -0.2597942     2.860877  
1 1 1 17  -12 9  o 42.295  1.3247 17.950  1.1073  19.496  1.7291  16.875  1.4417  43.785  1.9746 40.805  1.7666 2.980785       2.649456  
1 1 1 17  -12 10 o 8.6662  1.1589 1.2088  0.2115  -0.3679 0.4599  1.6315  0.2381  4.5860  2.1211 12.746  0.9341 -8.160442      2.317733  
1 1 1 17  -12 11 o 17.673  0.9485 0.0000  0.0000  ?       ?       3.1399  0.3353  ?       ?      17.673  0.9485 ?              ?         
1 1 1 17  -12 12 o 20.225  0.8191 4.0841  0.3162  4.2685  0.5393  3.9876  0.3903  20.544  1.3124 19.906  0.9803 0.6379738      1.638149  
1 1 1 17  -12 13 o 7.4186  2.7266 0.4874  0.5311  0.4874  0.5311  ?       ?       7.4186  2.7266 ?       ?      ?              ?         
1 1 1 17  -12 14 o 2.2915  1.0683 0.0000  0.0000  ?       ?       -0.1110 0.1196  ?       ?      2.2915  1.0683 ?              ?         
1 1 1 17  -12 15 o 9.4513  0.7300 0.0000  0.0000  ?       ?       0.8980  0.1380  ?       ?      9.4513  0.7300 ?              ?         
1 1 1 17  -12 16 o 20.482  0.6423 4.2122  0.2621  3.9251  0.3525  4.5676  0.3921  19.710  0.8941 21.254  0.9224 -1.544834      1.284667  
1 1 1 17  -11 0  o 19.143  1.1379 3.5210  0.3872  4.0214  0.7669  3.3499  0.4485  20.002  1.9169 18.284  1.2266 1.718639       2.275786  
1 1 1 17  -11 1  o 49.304  1.5249 24.467  1.5009  24.714  2.1946  24.249  2.0572  49.528  2.2156 49.080  2.0958 0.4480972      3.049773  
1 1 1 17  -11 2  o 23.587  1.3715 5.5090  0.5115  5.7467  1.1723  5.4531  0.5685  23.852  2.4573 23.323  1.2188 0.5292473      2.742983  
1 1 1 17  -11 3  o 79.152  2.9622 65.169  4.4975  66.680  5.6601  62.582  7.4079  80.771  3.5038 77.534  4.7772 3.237007       5.924385  
1 1 1 17  -11 4  o 64.927  1.9655 42.798  2.5521  42.481  3.6143  43.114  3.6043  64.682  2.7939 65.172  2.7652 -0.4899445     3.930925  
1 1 1 17  -11 5  o 20.387  1.1150 0.0000  0.0000  ?       ?       4.1681  0.4547  ?       ?      20.387  1.1150 ?              ?         
1 1 1 17  -11 6  o 18.767  1.1526 0.0000  0.0000  ?       ?       3.5344  0.4326  ?       ?      18.767  1.1526 ?              ?         
1 1 1 17  -11 7  o 45.229  2.0019 20.597  1.7937  18.508  2.3477  23.526  2.7802  42.546  2.7591 47.913  2.9013 -5.366837      4.003768  
1 1 1 17  -11 8  o 37.185  1.1929 13.947  0.8825  14.108  1.3208  13.818  1.1860  37.361  1.7676 37.010  1.6023 0.3513031      2.385763  
1 1 1 17  -11 9  o 32.002  1.0549 10.244  0.6647  10.831  1.0475  9.8482  0.8601  32.742  1.5997 31.263  1.3756 1.479307       2.109779  
1 1 1 17  -11 10 o 27.276  0.9657 7.5292  0.5180  7.3751  0.8053  7.6380  0.6765  27.014  1.4904 27.538  1.2284 -0.5236282     1.931397  
1 1 1 17  -11 11 o 14.120  0.9471 2.1457  0.2277  1.7543  0.4409  2.2880  0.2659  13.145  1.6770 15.094  0.8807 -1.948898      1.894204  
1 1 1 17  -11 12 o 17.224  0.7830 3.0319  0.2567  2.8513  0.4287  3.1328  0.3205  16.796  1.2761 17.652  0.9078 -0.8558979     1.566059  
1 1 1 17  -11 13 o 11.710  1.3872 0.0000  0.0000  ?       ?       1.3909  0.3249  ?       ?      11.710  1.3872 ?              ?         
1 1 1 17  -11 15 o 8.8853  0.5230 0.7558  0.0867  0.8986  0.1590  0.6955  0.1034  9.4465  0.8417 8.3240  0.6209 1.122487       1.045927  
1 1 1 17  -11 16 o 16.871  0.5167 2.8630  0.1742  2.7975  0.2411  2.9345  0.2520  16.671  0.7233 17.072  0.7380 -0.4012127     1.033320  
1 1 1 17  -10 0  o 37.845  1.2406 14.402  0.9373  13.718  1.3440  15.049  1.3078  36.964  1.8180 38.726  1.6885 -1.761303      2.481153  
1 1 1 17  -10 1  o 47.766  1.8411 22.847  1.6097  23.453  2.9617  22.593  1.9177  48.128  3.0769 47.404  2.0228 0.7243729      3.682247  
1 1 1 17  -10 2  o 61.462  2.3260 37.363  2.6233  35.888  3.1120  40.985  4.8762  59.603  2.6106 63.320  3.8504 -3.716572      4.652020  
1 1 1 17  -10 3  o 43.893  1.3680 19.382  1.1986  19.481  1.7519  19.295  1.6434  43.990  1.9913 43.796  1.8762 0.1943512      2.735949  
1 1 1 17  -10 4  o 49.235  1.5150 24.427  1.4912  23.556  2.0781  25.352  2.1411  48.329  2.1499 50.140  2.1351 -1.811352      3.030016  
1 1 1 17  -10 5  o 46.030  1.4366 21.381  1.3208  21.171  1.9117  21.572  1.8270  45.803  2.0868 46.257  1.9748 -0.4539871     2.873117  
1 1 1 17  -10 6  o 36.718  1.6706 13.629  1.2141  13.949  1.8645  13.393  1.5999  37.058  2.5156 36.378  2.1989 0.6804237      3.341200  
1 1 1 17  -10 7  o 68.036  2.0691 47.317  2.8098  48.914  4.1309  45.942  3.8331  69.066  2.9905 67.006  2.8602 2.059738       4.138151  
1 1 1 17  -10 8  o 16.950  0.9565 2.7813  0.2760  3.0996  0.5804  2.6884  0.3137  17.528  1.6558 16.372  0.9580 1.155750       1.912937  
1 1 1 17  -10 9  o 42.779  1.3232 18.328  1.1184  19.927  1.7488  17.221  1.4547  44.307  1.9735 41.251  1.7633 3.056622       2.646470  
1 1 1 17  -10 10 o 17.712  1.0728 3.1262  0.3018  3.2457  0.6861  3.0975  0.3361  17.862  1.9205 17.562  0.9568 0.3000298      2.145670  
1 1 1 17  -10 11 o 25.902  0.8802 6.7743  0.4530  6.6563  0.6776  6.8696  0.6091  25.685  1.3190 26.119  1.1660 -0.4337273     1.760444  
1 1 1 17  -10 12 o 9.9167  1.3372 1.1237  0.2509  0.5776  0.3791  1.5490  0.3346  7.4609  2.3075 12.372  1.3521 -4.911538      2.674457  
1 1 1 17  -10 14 o 13.282  0.8039 1.7803  0.2012  1.7878  0.3489  1.7765  0.2462  13.280  1.3137 13.283  0.9268 -0.3225327E-02 1.607777  
1 1 1 17  -10 15 o 8.8444  0.4295 0.7971  0.0743  0.6100  0.1054  0.9820  0.1048  7.7927  0.6764 9.8960  0.5295 -2.103272      0.8590615 
1 1 1 17  -9  0  o 97.239  3.5917 98.495  6.7078  92.700  10.956  101.970 8.4836  94.507  5.7965 99.971  4.2430 -5.463776      7.183486  
1 1 1 17  -9  1  o 26.746  1.5286 7.1769  0.8009  7.2772  1.2715  7.1110  1.0311  26.886  2.3646 26.606  1.9376 0.2795105      3.057100  
1 1 1 17  -9  2  o 28.349  1.0367 7.9718  0.5679  8.3976  0.9435  7.7299  0.7111  28.927  1.6309 27.772  1.2802 1.154554       2.073320  
1 1 1 17  -9  3  o 30.803  1.0712 9.4308  0.6447  9.9440  1.0403  9.1108  0.8215  31.466  1.6530 30.140  1.3628 1.326374       2.142397  
1 1 1 17  -9  4  o 42.314  1.3223 18.021  1.1176  17.893  1.6181  18.138  1.5455  42.162  1.9189 42.465  1.8198 -0.3021088     2.644588  
1 1 1 17  -9  5  f 45.651  1.7044 21.159  1.5003  21.386  1.8925  20.775  2.4615  46.053  2.0547 45.249  2.7200 0.8042793      3.408809  
1 1 1 17  -9  6  o 64.382  2.4292 42.348  2.9129  43.332  5.1796  41.893  3.5227  64.610  4.0083 64.155  2.7455 0.4548264      4.858454  
1 1 1 17  -9  7  o 18.663  0.9156 3.3749  0.3023  3.7678  0.6002  3.2413  0.3500  19.346  1.5511 17.980  0.9733 1.366350       1.831126  
1 1 1 17  -9  8  o 24.634  0.9080 6.0490  0.4320  6.2939  0.7166  5.9091  0.5415  25.007  1.4327 24.261  1.1159 0.7457352      1.816001  
1 1 1 17  -9  9  o 32.633  1.0592 10.590  0.6783  11.493  1.0857  10.012  0.8688  33.736  1.6091 31.529  1.3777 2.207438       2.118327  
1 1 1 17  -9  10 f 24.893  1.1141 0.0000  0.0000  ?       ?       6.2319  0.5547  ?       ?      24.893  1.1141 ?              ?         
1 1 1 17  -9  11 o 21.690  0.9427 4.7807  0.3714  4.6640  0.6835  4.8296  0.4425  21.460  1.5925 21.920  1.0093 -0.4604378     1.885445  
1 1 1 17  -9  12 o 18.358  0.8155 3.3767  0.2982  3.8416  0.4404  2.9835  0.4051  19.520  1.1282 17.196  1.1779 2.323986       1.631005  
1 1 1 17  -9  14 o 6.8492  0.7180 0.0000  0.0000  ?       ?       0.4710  0.0984  ?       ?      6.8492  0.7180 ?              ?         
1 1 1 17  -9  15 o 28.182  1.0433 8.0296  0.5461  8.3341  0.9802  7.8925  0.6575  28.460  1.7222 27.905  1.1782 0.5544453      2.086617  
1 1 1 17  -8  0  o 75.992  3.2629 58.307  4.9106  53.901  6.4252  64.494  7.6144  72.655  4.4217 79.329  4.7993 -6.673538      6.525723  
1 1 1 17  -8  1  f 41.929  1.3227 17.630  1.1084  16.791  1.5401  18.532  1.5965  40.894  1.8831 42.964  1.8579 -2.070045      2.645350  
1 1 1 17  -8  2  o 42.450  1.3261 18.111  1.1251  17.679  1.6074  18.527  1.5755  41.949  1.9159 42.951  1.8340 -1.002430      2.652218  
1 1 1 17  -8  3  o 11.535  2.6870 1.3981  0.6089  1.3981  0.6089  ?       ?       11.535  2.6870 ?       ?      ?              ?         
1 1 1 17  -8  4  o 42.745  1.3246 18.369  1.1298  18.584  1.6589  18.182  1.5430  42.971  1.9303 42.520  1.8144 0.4518547      2.649179  
1 1 1 17  -8  5  o 46.948  2.0460 21.998  1.8875  24.486  3.0198  20.404  2.4179  49.038  3.0791 44.858  2.6951 4.179905       4.091986  
1 1 1 17  -8  6  o 26.612  0.9522 6.7583  0.4763  8.1444  0.8625  6.1502  0.5713  28.463  1.5152 24.762  1.1536 3.701479       1.904381  
1 1 1 17  -8  7  o 15.210  0.9267 0.0000  0.0000  ?       ?       2.3188  0.2819  ?       ?      15.210  0.9267 ?              ?         
1 1 1 17  -8  8  o 12.401  0.9055 0.0000  0.0000  ?       ?       1.5417  0.2246  ?       ?      12.401  0.9055 ?              ?         
1 1 1 17  -8  9  o 30.609  0.9914 9.4393  0.6034  9.4285  0.9029  9.4480  0.8110  30.581  1.4763 30.637  1.3236 -0.5601120E-01 1.982753  
1 1 1 17  -8  10 o 18.986  1.2853 4.1823  0.3854  2.7874  0.7761  4.6388  0.4440  16.487  2.3537 21.485  1.0332 -4.998028      2.570521  
1 1 1 17  -8  11 o 22.759  1.0576 5.2164  0.4791  5.4498  0.7194  5.0303  0.6423  23.205  1.5501 22.312  1.4393 0.8926563      2.115291  
1 1 1 17  -8  12 o 25.270  1.1929 6.4447  0.6029  6.4447  0.6029  ?       ?       25.270  1.1929 ?       ?      ?              ?         
1 1 1 17  -8  13 o 16.893  1.0182 2.9793  0.3329  2.2122  0.4840  3.6685  0.4587  14.732  1.6426 19.055  1.2037 -4.322707      2.036485  
1 1 1 17  -8  14 o 23.882  0.7276 5.7227  0.3465  5.3914  0.4682  6.1238  0.5151  23.125  1.0124 24.639  1.0453 -1.514141      1.455159  
1 1 1 17  -7  0  o 18.828  1.5113 3.0675  0.5232  4.9956  1.0157  2.3711  0.6104  22.290  2.2785 15.367  1.9862 6.923399       3.022628  
1 1 1 17  -7  1  o 61.893  1.8623 38.571  2.3041  37.487  3.1994  39.738  3.3211  60.992  2.6228 62.793  2.6445 -1.801052      3.724553  
1 1 1 17  -7  2  o 6.1078  1.5997 0.2974  0.2054  0.1680  0.5501  0.3183  0.2215  6.5600  2.6676 5.6556  1.7666 0.9044008      3.199481  
1 1 1 17  -7  3  o 38.627  1.2222 14.955  0.9431  14.022  1.3029  15.981  1.3670  37.364  1.7435 39.891  1.7134 -2.526905      2.444491  
1 1 1 17  -7  4  o 72.823  2.6860 54.685  3.7340  55.549  4.6604  53.135  6.2405  73.905  3.1530 71.741  4.3493 2.163651       5.371909  
1 1 1 17  -7  5  o 34.770  1.4043 12.374  0.9042  11.658  1.5942  12.713  1.0979  33.966  2.3468 35.575  1.5431 -1.609051      2.808694  
1 1 1 17  -7  6  o 27.676  0.9607 7.6373  0.5191  7.9415  0.8371  7.4472  0.6618  28.109  1.4890 27.243  1.2145 0.8658676      1.921472  
1 1 1 17  -7  7  o 19.703  0.8287 3.7049  0.2998  4.3809  0.5659  3.4412  0.3535  20.878  1.3553 18.528  0.9540 2.350611       1.657403  
1 1 1 17  -7  8  o 36.463  1.1314 13.298  0.8180  14.166  1.2561  12.659  1.0779  37.473  1.6761 35.452  1.5202 2.020668       2.262791  
1 1 1 17  -7  9  o 41.954  1.2795 17.751  1.0692  18.539  1.5987  17.114  1.4381  42.776  1.8687 41.132  1.7482 1.643620       2.558916  
1 1 1 17  -7  10 o 19.850  0.9260 0.0000  0.0000  ?       ?       3.9559  0.3676  ?       ?      19.850  0.9260 ?              ?         
1 1 1 17  -7  11 o 19.229  0.8430 3.6393  0.3146  3.3947  0.3939  4.0702  0.5228  18.371  1.0720 20.088  1.3013 -1.716940      1.685989  
1 1 1 17  -7  13 o 25.728  1.1882 6.7598  0.6104  6.2768  0.8584  7.2538  0.8681  24.781  1.7320 26.674  1.6272 -1.892788      2.376493  
1 1 1 17  -7  14 o 12.200  0.5722 0.0000  0.0000  ?       ?       1.4924  0.1396  ?       ?      12.200  0.5722 ?              ?         
1 1 1 17  -6  0  o 47.451  1.7954 22.096  1.5701  21.246  1.8685  24.139  2.8964  45.994  2.0313 48.908  2.9610 -2.914043      3.590780  
1 1 1 17  -6  1  o 31.969  1.1317 10.225  0.7218  9.9235  0.9815  10.581  1.0653  31.459  1.5599 32.479  1.6400 -1.020443      2.263407  
1 1 1 17  -6  2  o 27.358  0.9696 7.5222  0.5236  7.3743  0.8044  7.6308  0.6896  27.119  1.4832 27.598  1.2494 -0.4785557     1.939274  
1 1 1 17  -6  3  o 38.486  1.2040 14.833  0.9227  15.296  1.3795  14.458  1.2412  39.021  1.7677 37.950  1.6353 1.071556       2.408077  
1 1 1 17  -6  4  o 34.513  1.5662 11.780  1.0528  13.013  1.7289  11.053  1.3272  35.895  2.4083 33.132  2.0029 2.763538       3.132322  
1 1 1 17  -6  5  o 30.399  0.9936 9.1281  0.5922  10.005  0.9526  8.5754  0.7561  31.562  1.5091 29.237  1.2931 2.325174       1.987278  
1 1 1 17  -6  6  o 27.261  0.9321 7.3883  0.4964  7.7970  0.8017  7.1342  0.6321  27.856  1.4390 26.666  1.1852 1.189426       1.864259  
1 1 1 17  -6  7  o 55.793  1.6819 31.472  1.8691  33.180  2.7973  30.094  2.5123  57.128  2.4482 54.457  2.3067 2.671162       3.363738  
1 1 1 17  -6  8  o 41.010  1.2488 16.762  1.0119  18.393  1.5834  15.637  1.3156  42.652  1.8562 39.368  1.6709 3.283802       2.497530  
1 1 1 17  -6  9  o 12.892  0.8128 0.0000  0.0000  ?       ?       1.6663  0.2096  ?       ?      12.892  0.8128 ?              ?         
1 1 1 17  -6  10 o 17.989  0.7640 3.3204  0.2624  3.0174  0.4310  3.4988  0.3307  17.307  1.2451 18.670  0.8857 -1.363178      1.527971  
1 1 1 17  -6  11 o 14.715  0.6011 2.1994  0.1746  1.9662  0.2597  2.3917  0.2359  13.990  0.9283 15.441  0.7638 -1.451042      1.202183  
1 1 1 17  -6  12 o 2.9961  1.1653 0.0000  0.0000  ?       ?       0.0562  0.1004  ?       ?      2.9961  1.1653 ?              ?         
1 1 1 17  -6  13 o 24.734  1.0189 6.3741  0.4612  5.8064  0.8213  6.6355  0.5574  23.824  1.7237 25.643  1.0868 -1.818220      2.037710  
1 1 1 17  -6  14 o 13.875  0.4715 1.9282  0.1304  1.7189  0.1802  2.1585  0.1890  13.084  0.6885 14.666  0.6445 -1.581534      0.9430789 
1 1 1 17  -5  0  o 45.412  1.4366 20.580  1.2969  19.580  1.7260  21.877  1.9656  44.160  1.9542 46.664  2.1061 -2.504196      2.873103  
1 1 1 17  -5  1  o 59.160  1.8021 35.239  2.1307  34.873  2.9499  35.639  3.0808  58.845  2.5065 59.474  2.5901 -0.6291008     3.604296  
1 1 1 17  -5  2  o 22.693  1.0248 5.0658  0.4600  4.5278  0.5987  5.8411  0.7186  21.252  1.4085 24.135  1.4888 -2.882645      2.049532  
1 1 1 17  -5  3  o 65.660  1.9892 43.631  2.6122  43.809  3.6886  43.452  3.6999  65.797  2.8030 65.522  2.8234 0.2745819      3.978496  
1 1 1 17  -5  4  o 82.530  3.6257 71.259  5.9832  70.892  8.3664  71.643  8.5600  82.346  5.0800 82.713  5.1745 -0.3671112     7.251314  
1 1 1 17  -5  5  o 13.218  1.0895 1.7077  0.2831  2.2269  0.4397  1.3399  0.3701  14.890  1.4763 11.546  1.6026 3.344322       2.178949  
1 1 1 17  -5  6  o 44.243  1.3406 19.690  1.1826  20.436  1.7546  19.069  1.6009  44.998  1.9496 43.488  1.8406 1.509796       2.681208  
1 1 1 17  -5  7  o 59.605  1.7982 35.861  2.1277  38.760  3.2548  33.698  2.8117  61.648  2.6398 57.562  2.4424 4.085701       3.596374  
1 1 1 17  -5  8  o 23.519  0.8190 5.5402  0.3783  5.6421  0.5966  5.4717  0.4893  23.690  1.2591 23.349  1.0478 0.3414040      1.638020  
1 1 1 17  -5  9  o 22.237  0.7558 4.8725  0.3263  5.3547  0.5400  4.5952  0.4095  23.076  1.1701 21.397  0.9569 1.679392       1.511546  
1 1 1 17  -5  10 o 14.195  0.6453 2.0845  0.1776  1.6636  0.2674  2.4170  0.2377  12.865  1.0391 15.525  0.7655 -2.660228      1.290647  
1 1 1 17  -5  11 o 4.5904  1.1201 0.0000  0.0000  ?       ?       0.2208  0.1021  ?       ?      4.5904  1.1201 ?              ?         
1 1 1 17  -5  12 o 26.440  0.8319 7.0615  0.4394  6.8865  0.6316  7.2256  0.6117  26.116  1.2093 26.765  1.1428 -0.6490097     1.663829  
1 1 1 17  -5  13 o 27.440  0.8462 7.5560  0.4624  6.9732  0.6198  8.2874  0.6943  26.261  1.1801 28.620  1.2130 -2.358978      1.692372  
1 1 1 17  -5  14 o 35.153  1.0627 12.596  0.7463  12.185  1.0268  13.056  1.0867  34.554  1.4858 35.752  1.5198 -1.197250      2.125391  
1 1 1 17  -4  0  o 60.324  2.5688 36.649  3.0992  36.649  3.0992  ?       ?       60.324  2.5688 ?       ?      ?              ?         
1 1 1 17  -4  1  o 56.032  1.7107 31.588  1.9164  32.504  2.7548  30.729  2.6677  56.818  2.4242 55.246  2.4144 1.571957       3.421408  
1 1 1 17  -4  2  o 71.403  2.1495 51.600  3.0690  52.408  4.3890  50.828  4.2931  71.946  3.0502 70.859  3.0293 1.086639       4.298902  
1 1 1 17  -4  3  o 105.511 3.2104 115.024 6.7740  116.098 9.6597  113.985 9.5020  105.982 4.5572 105.039 4.5231 0.9433365      6.420794  
1 1 1 17  -4  4  o 14.874  2.0839 1.7734  0.5577  1.1440  0.6393  3.7774  1.1408  10.466  2.9359 19.282  2.9582 -8.816630      4.167760  
1 1 1 17  -4  5  o 34.085  1.5469 11.677  1.0545  11.677  1.0545  ?       ?       34.085  1.5469 ?       ?      ?              ?         
1 1 1 17  -4  6  o 61.744  1.8818 38.708  2.3193  40.680  3.4118  37.013  3.1624  63.186  2.6998 60.303  2.6221 2.882805       3.763545  
1 1 1 17  -4  7  o 42.264  1.3147 17.931  1.1072  19.378  1.6559  16.762  1.4889  43.788  1.8908 40.740  1.8273 3.048054       2.629476  
1 1 1 17  -4  8  o 34.442  1.0611 11.880  0.7253  12.563  1.1082  11.368  0.9594  35.289  1.5701 33.594  1.4279 1.695068       2.122291  
1 1 1 17  -4  9  o 38.259  1.4129 14.877  1.0175  14.934  1.7669  14.849  1.2446  38.202  2.3125 38.316  1.6241 -0.1134911     2.825844  
1 1 1 17  -4  10 o 33.494  1.2475 11.103  0.7617  12.086  1.4296  10.714  0.9002  34.406  2.0776 32.581  1.3814 1.824543       2.494917  
1 1 1 17  -4  11 o 24.643  0.9234 6.1915  0.4509  6.7340  0.6170  5.5692  0.6608  25.834  1.1941 23.452  1.4087 2.381130       1.846731  
1 1 1 17  -4  12 o 23.318  0.7384 5.4389  0.3407  5.7355  0.5268  5.2257  0.4467  23.850  1.1045 22.785  0.9802 1.064682       1.476703  
1 1 1 17  -4  13 o 42.471  1.6325 18.574  1.2725  19.379  2.3300  18.233  1.5190  42.782  2.7231 42.161  1.8015 0.6210938      3.265066  
1 1 1 17  -4  14 o 26.182  0.8016 6.9351  0.4190  7.0306  0.6126  6.8511  0.5744  26.343  1.1627 26.021  1.1038 0.3217640      1.603207  
1 1 1 17  -3  0  o 45.495  1.7099 20.376  1.4367  19.678  1.7140  22.025  2.6342  44.267  1.9360 46.722  2.8189 -2.455643      3.419727  
1 1 1 17  -3  1  o 17.623  1.3752 3.1130  0.4847  3.1130  0.4847  ?       ?       17.623  1.3752 ?       ?      ?              ?         
1 1 1 17  -3  2  o 120.232 3.6757 150.319 8.8382  151.413 12.583  149.254 12.416  120.649 5.2149 119.815 5.1815 0.8337097      7.351377  
1 1 1 17  -3  3  f 21.869  0.9431 4.6976  0.4081  4.0783  0.5331  5.5750  0.6344  20.164  1.3218 23.574  1.3456 -3.410194      1.886235  
1 1 1 17  -3  4  o 30.993  1.6838 9.6692  1.0356  11.456  1.5168  8.1082  1.4175  33.682  2.2516 28.304  2.5041 5.378736       3.367512  
1 1 1 17  -3  5  o 44.562  1.6988 20.171  1.4359  19.976  2.4478  20.273  1.7731  44.302  2.7626 44.822  1.9779 -0.5199203     3.397644  
1 1 1 17  -3  6  o 47.422  1.4525 22.707  1.3761  23.681  2.0049  21.839  1.8921  48.377  2.0722 46.467  2.0360 1.909935       2.905062  
1 1 1 17  -3  7  o 56.358  1.7132 32.250  1.9270  33.924  2.8398  30.821  2.6235  57.692  2.4611 55.023  2.3840 2.669277       3.426452  
1 1 1 17  -3  8  o 18.626  0.7280 3.4835  0.2704  3.4853  0.3688  3.4814  0.3977  18.634  0.9895 18.618  1.0681 0.1624870E-01  1.456001  
1 1 1 17  -3  9  o 34.218  1.5597 0.0000  0.0000  ?       ?       11.842  1.0674  ?       ?      34.218  1.5597 ?              ?         
1 1 1 17  -3  10 o 32.448  1.1919 10.825  0.7585  11.543  1.0014  9.8589  1.1618  33.781  1.4822 31.116  1.8669 2.665384       2.383734  
1 1 1 17  -3  11 o 9.5917  0.5652 0.8714  0.1049  0.6361  0.1326  1.2650  0.1715  7.9576  0.8333 11.226  0.7640 -3.268339      1.130472  
1 1 1 17  -3  12 o 32.318  0.9978 10.594  0.6447  10.215  0.9002  10.994  0.9238  31.721  1.4189 32.914  1.4034 -1.193579      1.995680  
1 1 1 17  -3  13 o 13.872  1.0580 2.0165  0.2500  1.8492  0.4990  2.0726  0.2888  13.407  1.8609 14.336  1.0073 -0.9291449     2.116052  
1 1 1 17  -3  14 o 14.822  0.9067 2.2149  0.2688  2.2149  0.2688  ?       ?       14.822  0.9067 ?       ?      ?              ?         
1 1 1 17  -2  0  o 24.203  1.2189 5.3656  0.5544  7.4539  1.0206  4.4914  0.6604  27.244  1.8731 21.162  1.5603 6.082228       2.437777  
1 1 1 17  -2  1  o 42.353  1.3314 18.027  1.1276  18.489  1.5983  17.570  1.5909  42.895  1.8631 41.810  1.9025 1.084892       2.662822  
1 1 1 17  -2  2  o 15.880  1.0324 2.2928  0.3032  1.3374  0.3749  4.0995  0.5155  11.539  1.6243 20.220  1.2747 -8.680788      2.064733  
1 1 1 17  -2  3  o 25.849  0.9434 6.6965  0.4854  6.6340  0.6535  6.7734  0.7249  25.718  1.2704 25.979  1.3952 -0.2608776     1.886900  
1 1 1 17  -2  4  o 54.423  1.6524 29.825  1.7929  31.680  2.6685  28.298  2.4206  55.945  2.3849 52.901  2.2878 3.044617       3.304858  
1 1 1 17  -2  5  o 18.825  1.6669 3.2185  0.5766  2.7164  0.6733  4.5995  1.1166  16.393  2.0536 21.258  2.6263 -4.865297      3.333839  
1 1 1 17  -2  6  o 47.801  1.4589 23.078  1.3925  24.147  2.0405  22.146  1.9051  48.827  2.0895 46.776  2.0364 2.051281       2.917711  
1 1 1 17  -2  7  o 36.278  1.1474 13.227  0.8307  14.207  1.2231  12.388  1.1319  37.518  1.6300 35.037  1.6152 2.480736       2.294769  
1 1 1 17  -2  8  o 41.061  1.2763 17.077  1.0477  17.627  1.5094  16.565  1.4553  41.698  1.8099 40.424  1.8000 1.273254       2.552629  
1 1 1 17  -2  9  o 37.775  1.4943 13.775  0.9947  16.313  2.0081  12.950  1.1451  39.784  2.5237 35.766  1.6008 4.018627       2.988606  
1 1 1 17  -2  11 o 20.023  1.2386 4.0501  0.4960  4.0501  0.4960  ?       ?       20.023  1.2386 ?       ?      ?              ?         
1 1 1 17  -2  12 o 16.229  0.5791 2.5884  0.1806  2.8594  0.3070  2.4450  0.2233  16.854  0.9108 15.605  0.7154 1.249258       1.158217  
1 1 1 17  -2  13 o 8.1501  0.6056 0.0000  0.0000  ?       ?       0.6665  0.0987  ?       ?      8.1501  0.6056 ?              ?         
1 1 1 17  -2  14 o 11.143  0.6160 0.0000  0.0000  ?       ?       1.2470  0.1373  ?       ?      11.143  0.6160 ?              ?         
1 1 1 17  -1  0  o 15.599  1.1068 2.3613  0.3376  2.8286  0.5527  2.0831  0.4265  16.787  1.6463 14.411  1.4796 2.375708       2.213531  
1 1 1 17  -1  1  o 10.696  1.5957 1.1487  0.3413  1.1487  0.3413  ?       ?       10.696  1.5957 ?       ?      ?              ?         
1 1 1 17  -1  2  o 43.812  1.3582 19.311  1.1898  19.942  1.7059  18.714  1.6602  44.509  1.9163 43.116  1.9252 1.393356       2.716418  
1 1 1 17  -1  3  o 37.891  1.1829 14.439  0.8963  14.661  1.2702  14.219  1.2651  38.182  1.6633 37.600  1.6823 0.5822449      2.365722  
1 1 1 17  -1  4  o 19.174  0.7766 3.6874  0.2978  3.7122  0.4188  3.6621  0.4234  19.239  1.0883 19.108  1.1080 0.1312504      1.553121  
1 1 1 17  -1  5  o 31.973  1.5803 10.361  1.0054  10.303  1.3538  10.432  1.5014  31.896  2.1222 32.051  2.3422 -0.1553593     3.160676  
1 1 1 17  -1  6  f 35.285  1.3828 12.458  0.9100  13.013  1.6249  12.204  1.0984  35.777  2.2709 34.794  1.5785 0.9822159      2.765570  
1 1 1 17  -1  7  o 13.193  0.8338 1.7453  0.2200  1.7453  0.2200  ?       ?       13.193  0.8338 ?       ?      ?              ?         
1 1 1 17  -1  8  o 52.253  1.5984 27.899  1.6681  29.096  2.4395  26.849  2.2860  53.287  2.2890 51.218  2.2316 2.068192       3.196840  
1 1 1 17  -1  9  o 24.595  0.8294 6.0670  0.4056  5.8671  0.5415  6.3225  0.6122  24.143  1.1215 25.047  1.2221 -0.9041348     1.658707  
1 1 1 17  -1  11 o 26.866  0.8872 7.2240  0.4723  6.7639  0.6199  7.8609  0.7293  25.871  1.1980 27.862  1.3089 -1.990789      1.774348  
1 1 1 17  -1  12 o 13.524  0.8746 0.0000  0.0000  ?       ?       1.8403  0.2365  ?       ?      13.524  0.8746 ?              ?         
1 1 1 17  -1  13 o 4.3523  1.1774 0.0000  0.0000  ?       ?       0.1985  0.1050  ?       ?      4.3523  1.1774 ?              ?         
1 1 1 17  -1  14 o 14.207  0.9183 1.5435  0.2015  3.0077  0.5349  1.3013  0.2175  17.074  1.5664 11.340  0.9590 5.733387       1.836685  
1 1 1 17  -1  15 o 6.3626  2.1323 0.4197  0.3199  0.4197  0.3199  ?       ?       6.3626  2.1323 ?       ?      ?              ?         
1 1 1 17  0   0  o 8.2337  1.4367 0.7188  0.2347  0.6251  0.3592  0.7887  0.3101  7.7758  2.2069 8.6916  1.8402 -0.9158096     2.873423  
1 1 1 17  0   1  o 63.614  2.7198 41.453  3.4541  43.010  5.0706  40.105  4.7181  64.695  3.9189 62.534  3.7724 2.160904       5.439586  
1 1 1 17  0   2  o 7.8460  1.6714 0.6429  0.2545  0.6429  0.2545  ?       ?       7.8460  1.6714 ?       ?      ?              ?         
1 1 1 17  0   3  o 11.078  1.1343 0.0000  0.0000  ?       ?       1.2309  0.2513  ?       ?      11.078  1.1343 ?              ?         
1 1 1 17  0   4  o 23.190  0.8357 5.3814  0.3853  5.2491  0.5145  5.5504  0.5813  22.871  1.1247 23.510  1.2363 -0.6387825     1.671344  
1 1 1 17  0   5  o 59.384  2.2527 35.771  2.4638  37.935  4.5075  34.849  2.9422  60.304  3.7373 58.464  2.5163 1.839653       4.505482  
1 1 1 17  0   6  o 18.171  1.7125 3.5938  0.5708  4.4575  0.7643  2.5043  0.8584  20.985  1.8210 15.357  2.9008 5.628304       3.424973  
1 1 1 17  0   7  o 13.488  1.0322 1.3686  0.1733  2.5212  0.5986  1.2631  0.1811  15.753  1.9001 11.223  0.8069 4.529837       2.064341  
1 1 1 17  0   8  o 20.316  0.7392 4.1562  0.2994  4.2426  0.4097  4.0571  0.4385  20.548  0.9970 20.084  1.0917 0.4638214      1.478465  
1 1 1 17  0   9  o 25.423  0.8387 6.5100  0.4261  6.8365  0.6169  6.2122  0.5892  26.032  1.1850 24.815  1.1872 1.217602       1.677363  
1 1 1 17  0   10 o 42.211  1.3004 18.224  1.0978  18.296  1.5476  18.151  1.5575  42.300  1.8293 42.122  1.8488 0.1778069      2.600848  
1 1 1 17  0   11 o 18.734  1.0386 3.5399  0.3891  3.5399  0.3891  ?       ?       18.734  1.0386 ?       ?      ?              ?         
1 1 1 17  0   12 o 18.737  0.8248 3.5732  0.3067  3.3990  0.4566  3.7165  0.4139  18.301  1.2473 19.172  1.0796 -0.8707790     1.649641  
1 1 1 17  0   13 o 18.767  1.1792 0.0000  0.0000  ?       ?       3.5781  0.4426  ?       ?      18.767  1.1792 ?              ?         
1 1 1 17  0   14 f 11.699  0.8770 0.0000  0.0000  ?       ?       1.3844  0.2052  ?       ?      11.699  0.8770 ?              ?         
1 1 1 17  1   0  f 49.696  1.5117 24.899  1.5024  25.303  2.1421  24.508  2.1077  50.093  2.1382 49.299  2.1376 0.7934990      3.023436  
1 1 1 17  1   1  o 29.689  1.1486 8.8957  0.6649  8.7052  1.0601  9.0192  0.8537  29.407  1.8025 29.970  1.4243 -0.5626926     2.297273  
1 1 1 17  1   2  o 38.615  1.6416 15.093  1.2673  14.813  1.7612  15.393  1.8249  38.248  2.3024 38.982  2.3407 -0.7346191     3.283299  
1 1 1 17  1   3  o 45.880  1.4027 21.272  1.2870  21.601  1.8328  20.953  1.8076  46.230  1.9823 45.530  1.9850 0.7000008      2.805322  
1 1 1 17  1   4  o 27.707  0.9103 7.7070  0.5042  8.0199  0.7269  7.4170  0.6998  28.249  1.2867 27.166  1.2881 1.082767       1.820625  
1 1 1 17  1   5  o 24.281  0.9475 5.9231  0.4489  5.9815  0.7200  5.8860  0.5742  24.362  1.4776 24.200  1.1864 0.1619434      1.894978  
1 1 1 17  1   6  o 12.622  0.8842 1.5985  0.2232  1.5985  0.2232  ?       ?       12.622  0.8842 ?       ?      ?              ?         
1 1 1 17  1   7  o 22.749  1.3901 5.2256  0.6189  5.0577  0.7918  5.4894  0.9923  22.321  1.7736 23.176  2.1409 -0.8542595     2.780133  
1 1 1 17  1   8  o 26.022  1.2833 0.0000  0.0000  ?       ?       6.8361  0.6679  ?       ?      26.022  1.2833 ?              ?         
1 1 1 17  1   9  f 43.895  1.3481 19.696  1.1822  20.430  1.7225  19.042  1.6254  44.655  1.9287 43.134  1.8841 1.520565       2.696252  
1 1 1 17  1   10 o 16.722  0.6639 2.7581  0.2192  3.1767  0.3455  2.4764  0.2835  17.758  0.9729 15.686  0.9036 2.071190       1.327803  
1 1 1 17  1   11 o 16.107  0.6849 2.5906  0.2196  2.3414  0.2942  2.9041  0.3300  15.241  0.9652 16.973  0.9720 -1.731901      1.369822  
1 1 1 17  1   12 o 20.438  0.7512 4.2153  0.3066  4.3922  0.4490  4.0609  0.4196  20.835  1.0775 20.041  1.0470 0.7946243      1.502385  
1 1 1 17  1   13 o 5.9701  0.9552 0.4915  0.1412  -0.2969 0.2999  0.7161  0.1601  3.5283  1.6565 8.4119  0.9515 -4.883667      1.910339  
1 1 1 17  1   14 o 21.243  0.8293 4.4970  0.3479  5.5209  0.5436  3.7869  0.4527  23.241  1.1694 19.246  1.1761 3.995199       1.658524  
1 1 1 17  1   16 o 8.4155  1.0176 0.0000  0.0000  ?       ?       0.7281  0.1713  ?       ?      8.4155  1.0176 ?              ?         
1 1 1 17  2   0  o 29.161  0.9634 8.5367  0.5618  8.7047  0.7977  8.3714  0.7914  29.446  1.3544 28.875  1.3704 0.5705624      1.926785  
1 1 1 17  2   1  o 18.222  0.9962 3.3286  0.3631  3.3286  0.3631  ?       ?       18.222  0.9962 ?       ?      ?              ?         
1 1 1 17  2   2  o 11.000  0.7370 1.1245  0.1560  1.6007  0.2678  0.8799  0.1919  12.632  1.0599 9.3669  1.0243 3.265262       1.473949  
1 1 1 17  2   3  o 30.373  1.2920 9.2948  0.7832  9.6814  1.1529  8.9634  1.0674  30.952  1.8624 29.794  1.7913 1.158253       2.584022  
1 1 1 17  2   4  o 25.890  0.8604 6.7021  0.4443  7.3163  0.6567  6.1835  0.6035  26.978  1.2171 24.802  1.2166 2.176300       1.720879  
1 1 1 17  2   5  o 41.204  1.2646 17.200  1.0421  17.493  1.4835  16.915  1.4641  41.551  1.7851 40.857  1.7918 0.6935921      2.529236  
1 1 1 17  2   6  o 5.1433  0.7008 0.1726  0.0834  0.6325  0.1474  -0.0440 0.1012  7.9365  0.9284 2.3501  1.0499 5.586406       1.401508  
1 1 1 17  2   7  o 17.048  0.9251 0.0000  0.0000  ?       ?       2.9201  0.3154  ?       ?      17.048  0.9251 ?              ?         
1 1 1 17  2   8  o 34.260  1.6181 12.124  1.1058  11.908  1.5055  12.376  1.6297  33.965  2.2162 34.555  2.3582 -0.5896263     3.236118  
1 1 1 17  2   9  o 16.004  1.6125 1.7761  0.4163  0.9254  0.4633  5.3433  0.9488  9.2512  2.4607 22.757  2.0846 -13.50529      3.225028  
1 1 1 17  2   10 o 4.7052  1.6125 0.2079  0.1829  0.2079  0.1829  ?       ?       4.7052  1.6125 ?       ?      ?              ?         
1 1 1 17  2   11 o 15.127  0.6757 2.3089  0.2024  2.3082  0.3089  2.3094  0.2678  15.116  1.0217 15.139  0.8845 -0.2303219E-01 1.351442  
1 1 1 17  2   12 o 17.592  0.7277 2.6317  0.2319  4.5062  0.4657  2.0139  0.2674  21.071  1.1051 14.114  0.9471 6.956747       1.455452  
1 1 1 17  2   13 f 19.129  1.0336 0.0000  0.0000  ?       ?       3.7201  0.3954  ?       ?      19.129  1.0336 ?              ?         
1 1 1 17  2   14 o 3.2654  1.6082 -0.7677 0.3764  -0.7677 0.3764  ?       ?       3.2654  1.6082 ?       ?      ?              ?         
1 1 1 17  2   15 o 12.180  1.3635 1.5533  0.3321  1.5533  0.3321  ?       ?       12.180  1.3635 ?       ?      ?              ?         
1 1 1 17  2   16 o 10.435  1.5629 1.2678  0.2713  1.2794  0.3074  1.2271  0.5770  11.016  1.3950 9.8532  2.7974 1.162841       3.125898  
1 1 1 17  2   17 o 12.509  0.9562 0.0000  0.0000  ?       ?       1.6120  0.2392  ?       ?      12.509  0.9562 ?              ?         
1 1 1 17  3   0  o 13.365  0.7177 1.7677  0.1906  1.5434  0.2539  2.0571  0.2884  12.406  1.0231 14.324  1.0067 -1.917318      1.435347  
1 1 1 17  3   1  o 31.370  1.0110 9.8688  0.6327  9.5166  0.8588  10.287  0.9356  30.764  1.3958 31.976  1.4630 -1.212210      2.021995  
1 1 1 17  3   2  f 58.831  1.7815 35.298  2.0962  35.438  2.9672  35.160  2.9618  58.948  2.5168 58.714  2.5222 0.2337914      3.563098  
1 1 1 17  3   3  o 20.963  0.7761 4.3897  0.3237  4.1931  0.4328  4.6395  0.4878  20.436  1.0588 21.490  1.1350 -1.053877      1.552173  
1 1 1 17  3   4  o 48.064  2.0700 23.925  1.9896  23.703  2.7891  24.155  2.8391  47.845  2.9147 48.284  2.9400 -0.4394150     4.139911  
1 1 1 17  3   5  o 24.897  0.9441 6.2731  0.4574  6.3483  0.5851  6.1550  0.7334  25.114  1.1649 24.679  1.4860 0.4351673      1.888161  
1 1 1 17  3   6  o 36.496  1.1386 13.491  0.8307  14.003  1.1957  13.013  1.1549  37.165  1.6087 35.826  1.6118 1.339306       2.277252  
1 1 1 17  3   7  o 34.601  1.0817 12.156  0.7484  12.189  1.0480  12.121  1.0691  34.655  1.5120 34.547  1.5473 0.1079102      2.163366  
1 1 1 17  3   8  o 24.170  0.8094 5.7719  0.3852  5.2384  0.4948  6.5924  0.6136  22.794  1.0853 25.547  1.2010 -2.753124      1.618752  
1 1 1 17  3   9  o 18.179  0.7085 3.3313  0.2576  3.3668  0.3627  3.2952  0.3659  18.278  0.9921 18.079  1.0118 0.1983910      1.417046  
1 1 1 17  3   10 o 15.088  1.4752 2.3721  0.4280  2.3736  0.5374  2.3695  0.7080  15.179  1.7702 14.997  2.3604 0.1826754      2.950416  
1 1 1 17  3   11 f 14.682  0.9214 0.0000  0.0000  ?       ?       2.1766  0.2706  ?       ?      14.682  0.9214 ?              ?         
1 1 1 17  3   12 o 2.8990  1.4191 -0.5175 0.2766  -0.5175 0.2766  ?       ?       2.8990  1.4191 ?       ?      ?              ?         
1 1 1 17  3   13 o 15.522  0.7591 2.3842  0.2299  2.7726  0.3781  2.1561  0.2897  16.476  1.1474 14.568  0.9943 1.908955       1.518237  
1 1 1 17  3   14 o 11.754  0.8959 1.4592  0.2024  1.3200  0.3258  1.5467  0.2582  11.224  1.4512 12.284  1.0511 -1.059601      1.791886  
1 1 1 17  3   15 o 10.920  1.3707 1.4156  0.2223  1.2102  0.5055  1.4648  0.2475  9.9238  2.5371 11.916  1.0387 -1.992154      2.741470  
1 1 1 17  3   16 o 7.6072  1.9555 0.6676  0.2991  0.6676  0.2991  ?       ?       7.6072  1.9555 ?       ?      ?              ?         
1 1 1 17  4   0  o 35.893  1.1205 12.955  0.8029  12.599  1.0961  13.366  1.1792  35.369  1.5496 36.417  1.6191 -1.048061      2.241093  
1 1 1 17  4   1  o 26.653  0.8795 7.1405  0.4684  7.1429  0.6492  7.1379  0.6767  26.661  1.2174 26.646  1.2697 0.1497650E-01  1.759093  
1 1 1 17  4   2  o 15.529  0.6666 2.4196  0.2070  2.4767  0.2932  2.3628  0.2923  15.712  0.9329 15.345  0.9525 0.3665237      1.333290  
1 1 1 17  4   3  o 26.778  0.8785 7.2208  0.4704  7.3980  0.6632  7.0415  0.6672  27.111  1.2230 26.445  1.2615 0.6666012      1.757044  
1 1 1 17  4   4  o 24.948  0.8372 6.2571  0.4174  6.6179  0.6022  5.9236  0.5790  25.641  1.1743 24.256  1.1935 1.384922       1.674318  
1 1 1 17  4   5  o 39.063  1.2028 15.496  0.9396  15.714  1.3388  15.285  1.3191  39.333  1.7019 38.794  1.7001 0.5389175      2.405554  
1 1 1 17  4   6  o 48.973  2.1612 25.396  2.1136  24.583  2.8947  26.325  3.0932  48.183  3.0039 49.764  3.1079 -1.581245      4.322334  
1 1 1 17  4   7  o 26.265  1.1383 6.9830  0.5958  6.5761  0.8021  7.4837  0.8899  25.426  1.5774 27.104  1.6416 -1.678829      2.276595  
1 1 1 17  4   8  o 20.351  0.7338 4.1714  0.2984  4.0406  0.4117  4.3162  0.4332  20.017  1.0284 20.685  1.0472 -0.6682281     1.467679  
1 1 1 17  4   9  f 15.742  0.6814 2.4355  0.2115  2.9083  0.3351  2.1223  0.2727  16.976  0.9868 14.508  0.9398 2.468183       1.362720  
1 1 1 17  4   10 o 12.618  0.7003 1.5939  0.1747  1.7057  0.2718  1.5151  0.2281  12.983  1.0465 12.252  0.9308 0.7317657      1.400567  
1 1 1 17  4   11 o 6.0399  1.0745 0.4468  0.1441  0.0540  0.2724  0.5993  0.1697  4.4032  1.8429 7.6767  1.1055 -3.273472      2.149079  
1 1 1 17  4   12 o 8.4968  1.9077 0.8246  0.3617  0.9012  0.4484  0.6821  0.6118  8.9150  2.4433 8.0785  2.9306 0.8364782      3.815490  
1 1 1 17  4   13 o 17.565  1.1320 0.0000  0.0000  ?       ?       3.1631  0.3977  ?       ?      17.565  1.1320 ?              ?         
1 1 1 17  4   14 o 14.371  0.8144 2.1382  0.2283  2.1424  0.3652  2.1356  0.2924  14.327  1.2747 14.415  1.0141 -0.8837223E-01 1.628877  
1 1 1 17  4   15 o 13.488  1.0498 0.0000  0.0000  ?       ?       1.8736  0.2832  ?       ?      13.488  1.0498 ?              ?         
1 1 1 17  4   16 o 5.0714  1.4283 -0.0390 0.1686  0.6547  0.4540  -0.1500 0.1816  7.3343  2.5376 2.8085  1.3120 4.525761       2.856684  
1 1 1 17  5   0  o 17.217  0.9588 2.9741  0.3301  2.9741  0.3301  ?       ?       17.217  0.9588 ?       ?      ?              ?         
1 1 1 17  5   1  o 24.737  0.8188 6.1121  0.4036  6.6331  0.6030  5.6892  0.5433  25.684  1.1739 23.790  1.1418 1.894096       1.637630  
1 1 1 17  5   2  f 24.790  0.8539 6.1563  0.4222  6.7760  0.6211  5.6236  0.5758  25.945  1.1968 23.634  1.2182 2.311886       1.707762  
1 1 1 17  5   3  o 19.481  0.7349 3.7717  0.2841  3.4930  0.3742  4.1510  0.4364  18.644  1.0035 20.317  1.0741 -1.673141      1.469892  
1 1 1 17  5   4  o 23.927  0.7953 5.7606  0.3800  5.6671  0.5215  5.8666  0.5549  23.724  1.0990 24.130  1.1497 -0.4061451     1.590525  
1 1 1 17  5   5  o 38.199  1.1801 14.816  0.8999  15.545  1.3227  14.187  1.2278  39.062  1.6931 37.336  1.6443 1.726101       2.360144  
1 1 1 17  5   6  o 18.727  1.0739 3.5354  0.4022  3.5354  0.4022  ?       ?       18.727  1.0739 ?       ?      ?              ?         
1 1 1 17  5   7  o 14.215  1.4458 2.6769  0.3206  0.9560  0.5317  3.6606  0.4020  9.3809  2.6923 19.048  1.0551 -9.667567      2.891646  
1 1 1 17  5   8  o 36.433  1.5999 13.909  1.1658  13.901  1.6555  13.917  1.6418  36.415  2.2731 36.452  2.2520 -0.3665161E-01 3.199816  
1 1 1 17  5   10 o 10.975  0.7964 1.2525  0.1660  1.1313  0.2747  1.3222  0.2084  10.516  1.3063 11.435  0.9114 -0.9190311     1.592765  
1 1 1 17  5   11 o 12.747  0.8335 1.6960  0.2051  1.5112  0.3256  1.8176  0.2641  12.118  1.3433 13.377  0.9872 -1.258922      1.667002  
1 1 1 17  5   12 o 12.326  1.3201 1.5674  0.3254  1.5674  0.3254  ?       ?       12.326  1.3201 ?       ?      ?              ?         
1 1 1 17  5   13 o 12.538  2.4482 0.0000  0.0000  ?       ?       1.8524  0.5920  ?       ?      12.538  2.4482 ?              ?         
1 1 1 17  5   14 o 4.9816  2.1986 -0.0136 0.4283  -0.0136 0.4283  ?       ?       4.9816  2.1986 ?       ?      ?              ?         
1 1 1 17  5   15 o 3.1544  1.5443 -0.5583 0.3278  -0.5583 0.3278  ?       ?       3.1544  1.5443 ?       ?      ?              ?         
1 1 1 17  5   16 o 3.5400  1.6873 -0.3295 0.3275  -0.3295 0.3275  ?       ?       3.5400  1.6873 ?       ?      ?              ?         
1 1 1 17  5   17 o 5.8726  1.5886 -0.0274 0.1968  1.0650  0.5729  -0.1735 0.2095  8.7638  2.8535 2.9813  1.3970 5.782508       3.177139  
1 1 1 17  6   0  o 50.473  1.5362 25.999  1.5503  26.483  2.2243  25.540  2.1619  50.925  2.1839 50.021  2.1610 0.9039421      3.072354  
1 1 1 17  6   1  o 26.219  0.8616 6.9228  0.4516  7.1771  0.6419  6.6737  0.6355  26.698  1.2022 25.740  1.2344 0.9579830      1.723103  
1 1 1 17  6   2  o 28.168  0.8974 7.9597  0.5034  7.6007  0.6758  8.4072  0.7546  27.465  1.2302 28.871  1.3068 -1.406364      1.794755  
1 1 1 17  6   3  f 36.962  1.1437 13.867  0.8445  13.576  1.1626  14.192  1.2288  36.561  1.5900 37.362  1.6445 -0.8004608     2.287435  
1 1 1 17  6   4  o 28.118  0.9033 7.9908  0.5078  7.9798  0.7091  8.0024  0.7276  28.101  1.2616 28.134  1.2932 -0.3246117E-01 1.806640  
1 1 1 17  6   5  o 25.766  0.8460 6.7074  0.4358  6.6799  0.6080  6.7365  0.6250  25.714  1.1823 25.817  1.2104 -0.1023426     1.692008  
1 1 1 17  6   6  o 23.396  0.7975 5.5100  0.3724  5.2564  0.5065  5.8084  0.5493  22.816  1.1099 23.976  1.1455 -1.160604      1.595046  
1 1 1 17  6   8  o 4.1537  1.0924 0.1198  0.1100  0.2016  0.2141  0.0904  0.1281  4.8017  1.7344 3.5058  1.3286 1.295915       2.184771  
1 1 1 17  6   9  o 5.9279  1.3322 0.0000  0.0000  ?       ?       0.3735  0.1541  ?       ?      5.9279  1.3322 ?              ?         
1 1 1 17  6   10 o 12.926  1.5869 1.7386  0.4103  1.7386  0.4103  ?       ?       12.926  1.5869 ?       ?      ?              ?         
1 1 1 17  6   11 o 11.470  1.0980 0.0000  0.0000  ?       ?       1.3433  0.2519  ?       ?      11.470  1.0980 ?              ?         
1 1 1 17  6   12 o 9.4983  1.0410 0.6561  0.1697  2.0803  0.3568  0.2397  0.1929  14.139  1.2618 4.8572  1.6560 9.282146       2.081961  
1 1 1 17  6   13 o 7.1152  1.2442 0.6045  0.1941  0.2566  0.3089  0.8318  0.2496  5.3545  2.0529 8.8759  1.4062 -3.521405      2.488340  
1 1 1 17  6   14 o 6.2962  1.9192 0.0000  0.0000  ?       ?       0.4532  0.2635  ?       ?      6.2962  1.9192 ?              ?         
1 1 1 17  6   15 o 4.7023  1.4718 -0.1972 0.3170  0.2741  0.4013  -0.9794 0.5170  5.6651  2.2882 3.7396  1.8517 1.925472       2.943606  
1 1 1 17  6   16 o 4.2821  1.9171 -0.0477 0.3389  -0.0477 0.3389  ?       ?       4.2821  1.9171 ?       ?      ?              ?         
1 1 1 17  6   17 o 4.0437  2.0121 -1.1811 0.6411  -1.1811 0.6411  ?       ?       4.0437  2.0121 ?       ?      ?              ?         
1 1 1 17  7   0  o 29.258  1.4188 8.7337  0.8298  9.0602  1.1731  8.4067  1.1739  29.817  1.9671 28.700  2.0451 1.117176       2.837614  
1 1 1 17  7   1  o 15.201  1.3588 2.2981  0.4017  2.1122  0.5037  2.6229  0.6657  14.406  1.7481 15.996  2.0808 -1.589519      2.717648  
1 1 1 17  7   2  o 35.203  1.3785 12.498  0.8938  13.223  1.6354  12.190  1.0674  35.760  2.2866 34.647  1.5403 1.112846       2.757011  
1 1 1 17  7   3  o 38.087  1.1719 14.768  0.8925  15.032  1.2782  14.516  1.2468  38.417  1.6636 37.757  1.6511 0.6597519      2.343834  
1 1 1 17  7   4  o 25.496  1.1758 6.5710  0.5996  6.5710  0.5996  ?       ?       25.496  1.1758 ?       ?      ?              ?         
1 1 1 17  7   5  o 4.3171  1.3017 0.0000  0.0000  ?       ?       0.1905  0.1217  ?       ?      4.3171  1.3017 ?              ?         
1 1 1 17  7   6  o 11.816  0.8121 1.5051  0.1796  1.0117  0.2732  1.8808  0.2384  9.9684  1.3702 13.664  0.8722 -3.695707      1.624285  
1 1 1 17  7   7  o 5.0236  1.3818 0.0000  0.0000  ?       ?       0.2658  0.1431  ?       ?      5.0236  1.3818 ?              ?         
1 1 1 17  7   8  o 5.1268  1.1736 0.2644  0.1289  0.2435  0.2464  0.2723  0.1513  5.1782  1.8617 5.0754  1.4294 0.1027288      2.347144  
1 1 1 17  7   9  o 9.4019  0.8662 0.8035  0.1504  1.1913  0.2890  0.6596  0.1761  10.760  1.3429 8.0442  1.0943 2.715411       1.732358  
1 1 1 17  7   10 o 15.026  0.7838 2.3251  0.2330  1.9669  0.3326  2.6706  0.3266  13.852  1.2004 16.199  1.0082 -2.347123      1.567622  
1 1 1 17  7   11 o 4.1544  1.1447 -0.2329 0.1669  0.4084  0.2844  -0.5696 0.2061  6.1189  2.0106 2.1898  1.0949 3.929082       2.289429  
1 1 1 17  7   12 o 5.5527  1.5795 0.0551  0.2006  0.6835  0.5393  -0.0459 0.2162  7.6059  2.7521 3.4994  1.5509 4.106462       3.159045  
1 1 1 17  7   13 o 7.7840  1.5011 0.3091  0.2362  1.6144  0.5453  0.0075  0.2621  11.536  2.4388 4.0322  1.7508 7.503610       3.002127  
1 1 1 17  7   14 o 12.047  1.2038 0.0000  0.0000  ?       ?       1.5233  0.2900  ?       ?      12.047  1.2038 ?              ?         
1 1 1 17  8   0  o 13.754  0.6424 1.8821  0.1758  1.6577  0.2357  2.1630  0.2637  12.840  0.9179 14.669  0.8990 -1.828584      1.284836  
1 1 1 17  8   1  o 22.550  0.7854 5.1185  0.3537  5.5084  0.5104  4.7581  0.4907  23.378  1.0915 21.721  1.1295 1.656404       1.570739  
1 1 1 17  8   2  o 26.934  0.8855 7.2705  0.4738  6.8022  0.6272  7.8925  0.7229  25.943  1.2089 27.924  1.2943 -1.980505      1.771055  
1 1 1 17  8   3  o 27.752  1.2057 8.1968  0.6321  9.0793  0.8027  6.7568  1.0254  29.917  1.3416 25.587  2.0038 4.330893       2.411473  
1 1 1 17  8   4  o 7.9765  1.5723 0.5745  0.3509  1.3086  0.4612  -0.4347 0.5408  11.047  2.1648 4.9058  2.2810 6.141404       3.144683  
1 1 1 17  8   5  o 25.034  1.7886 6.4632  0.8955  6.4632  0.8955  ?       ?       25.034  1.7886 ?       ?      ?              ?         
1 1 1 17  8   6  o 13.023  0.9481 1.4217  0.1856  2.2493  0.4946  1.2860  0.2003  14.758  1.6759 11.289  0.8871 3.469061       1.896204  
1 1 1 17  8   8  o 14.267  1.0950 0.0000  0.0000  ?       ?       2.0751  0.3125  ?       ?      14.267  1.0950 ?              ?         
1 1 1 17  8   9  o 15.047  0.7827 2.3445  0.2317  1.9056  0.3325  2.7586  0.3230  13.625  1.2204 16.469  0.9806 -2.843794      1.565498  
1 1 1 17  8   10 o 9.9890  1.1425 1.2440  0.1925  0.6719  0.3242  1.5555  0.2392  7.6526  2.0686 12.325  0.9704 -4.672762      2.284933  
1 1 1 17  8   11 o 4.8421  1.2386 -0.0327 0.1714  0.5657  0.3202  -0.2731 0.2029  6.9913  2.1122 2.6928  1.2941 4.298450       2.477115  
1 1 1 17  8   12 o 14.169  1.0650 0.0000  0.0000  ?       ?       2.0780  0.3018  ?       ?      14.169  1.0650 ?              ?         
1 1 1 17  8   13 o 18.242  0.8907 3.5252  0.3198  2.8071  0.4473  4.2761  0.4574  16.239  1.3773 20.245  1.1297 -4.005199      1.781349  
1 1 1 17  8   15 o 8.2947  1.5308 0.2230  0.2584  2.2550  0.6484  -0.1606 0.2817  13.035  2.5789 3.5542  1.6501 9.480921       3.061672  
1 1 1 17  8   16 o 3.3612  1.5654 0.0000  0.0000  ?       ?       -0.1563 0.2561  ?       ?      3.3612  1.5654 ?              ?         
1 1 1 17  9   0  o 16.440  0.6728 2.6861  0.2198  3.0793  0.3333  2.3836  0.2924  17.491  0.9529 15.389  0.9500 2.101944       1.345542  
1 1 1 17  9   1  o 13.318  0.6473 1.7679  0.1712  1.5086  0.2308  2.0856  0.2554  12.239  0.9428 14.396  0.8871 -2.157266      1.294522  
1 1 1 17  9   2  o 19.499  0.7212 3.8247  0.2809  3.6185  0.3862  4.0564  0.4093  18.943  1.0194 20.056  1.0205 -1.113478      1.442446  
1 1 1 17  9   3  f 22.156  0.7795 4.9661  0.3454  4.9904  0.4896  4.9421  0.4873  22.210  1.1022 22.102  1.1025 0.1079350      1.558934  
1 1 1 17  9   4  o 19.066  0.7350 3.6761  0.2803  3.7363  0.3966  3.6160  0.3961  19.224  1.0314 18.909  1.0475 0.3152962      1.470031  
1 1 1 17  9   5  o 18.671  1.0378 3.5332  0.3875  3.5332  0.3875  ?       ?       18.671  1.0378 ?       ?      ?              ?         
1 1 1 17  9   6  o 2.4885  1.2353 -0.5491 0.2345  -0.5491 0.2345  ?       ?       2.4885  1.2353 ?       ?      ?              ?         
1 1 1 17  9   7  o 15.348  1.3233 2.2642  0.3867  1.7596  0.4681  3.3482  0.6861  12.927  1.8106 17.770  1.9305 -4.843449      2.646700  
1 1 1 17  9   8  o 13.434  1.4090 1.9123  0.3755  1.6313  0.5000  2.2759  0.5687  12.299  2.0325 14.569  1.9518 -2.269477      2.817936  
1 1 1 17  9   9  o 12.589  1.0427 1.6193  0.2344  1.7975  0.4549  1.5549  0.2734  12.902  1.7631 12.275  1.1138 0.6263762      2.085437  
1 1 1 17  9   12 o 14.965  0.8703 2.2710  0.2545  2.7620  0.4181  1.9819  0.3208  16.166  1.2930 13.764  1.1654 2.402567       1.740663  
1 1 1 17  9   13 o 3.2004  1.5052 0.0000  0.0000  ?       ?       -0.2219 0.2500  ?       ?      3.2004  1.5052 ?              ?         
1 1 1 17  9   14 o 7.6109  1.2121 0.4789  0.2136  1.4182  0.3772  0.0354  0.2592  11.199  1.6841 4.0229  1.7438 7.176010       2.424216  
1 1 1 17  9   15 o 5.1346  2.1156 0.2240  0.3506  0.2240  0.3506  ?       ?       5.1346  2.1156 ?       ?      ?              ?         
1 1 1 17  9   16 o 4.0486  1.2437 -0.0906 0.2218  -0.6855 0.3692  0.2452  0.2774  3.1582  1.5641 4.9391  1.9341 -1.780948      2.487365  
1 1 1 17  10  0  o 10.918  0.7034 0.9576  0.1351  1.8088  0.2885  0.7188  0.1528  13.386  1.0776 8.4500  0.9043 4.936121       1.406803  
1 1 1 17  10  1  f 17.888  0.8517 3.2439  0.3034  3.2409  0.4501  3.2465  0.4107  17.869  1.2595 17.907  1.1469 -0.3820801E-01 1.703401  
1 1 1 17  10  2  o 8.1605  0.8704 0.5693  0.1262  1.0028  0.2536  0.4265  0.1455  9.9340  1.2763 6.3871  1.1838 3.546919       1.740784  
1 1 1 17  10  3  o 17.183  0.7480 2.9986  0.2564  3.1410  0.3563  2.8455  0.3693  17.617  1.0112 16.750  1.1026 0.8677139      1.496012  
1 1 1 17  10  4  o 13.714  0.7033 1.9183  0.1902  1.8290  0.2905  1.9852  0.2516  13.416  1.0826 14.012  0.8980 -0.5957756     1.406521  
1 1 1 17  10  5  o 16.917  0.8496 2.9487  0.2709  2.8617  0.4646  2.9936  0.3335  16.660  1.3944 17.173  0.9710 -0.5130062     1.699181  
1 1 1 17  10  6  o 6.7215  1.3586 0.0000  0.0000  ?       ?       0.4809  0.1762  ?       ?      6.7215  1.3586 ?              ?         
1 1 1 17  10  7  o 23.637  1.1266 6.0719  0.4998  6.5160  0.6250  5.2836  0.8326  25.113  1.2444 22.162  1.8784 2.950346       2.253197  
1 1 1 17  10  8  o 7.0974  1.5554 0.0000  0.0000  ?       ?       0.5544  0.2148  ?       ?      7.0974  1.5554 ?              ?         
1 1 1 17  10  9  o 11.337  1.0814 1.4820  0.2172  0.8884  0.3244  1.9647  0.2925  8.8670  1.8856 13.808  1.0593 -4.940781      2.162805  
1 1 1 17  10  11 f 12.935  1.5358 2.0220  0.3720  2.4365  0.5017  1.5159  0.5543  14.901  1.6836 10.970  2.5692 3.930969       3.071673  
1 1 1 17  10  12 o 4.7220  1.5327 -0.1824 0.3387  0.0535  0.4474  -0.4991 0.5184  5.1102  2.2523 4.3339  2.0793 0.7763176      3.065351  
1 1 1 17  10  13 o 4.3528  2.0372 -0.2169 0.4407  -0.2169 0.4407  ?       ?       4.3528  2.0372 ?       ?      ?              ?         
1 1 1 17  11  0  o 14.898  0.6629 2.1950  0.1947  2.5010  0.3084  1.9920  0.2512  15.739  0.9797 14.058  0.8933 1.681186       1.325822  
1 1 1 17  11  1  o 12.297  0.9164 0.0000  0.0000  ?       ?       1.5268  0.2254  ?       ?      12.297  0.9164 ?              ?         
1 1 1 17  11  2  o 12.178  0.7068 1.3800  0.1637  1.9316  0.2925  1.1285  0.1975  13.795  1.0601 10.562  0.9351 3.233580       1.413560  
1 1 1 17  11  3  o 9.6411  0.9939 0.0000  0.0000  ?       ?       0.9437  0.1916  ?       ?      9.6411  0.9939 ?              ?         
1 1 1 17  11  4  o 20.044  0.7765 4.0843  0.3108  3.8041  0.4275  4.3986  0.4527  19.314  1.1066 20.774  1.0896 -1.460608      1.553045  
1 1 1 17  11  5  o 4.1265  1.2331 -0.0892 0.1549  0.2643  0.3277  -0.1909 0.1758  5.5893  2.1228 2.6638  1.2555 2.925551       2.466282  
1 1 1 17  11  6  o 12.962  1.0457 1.8508  0.2513  1.5151  0.4195  2.0387  0.3139  11.860  1.7687 14.064  1.1160 -2.204143      2.091377  
1 1 1 17  11  7  o 9.6077  1.0990 0.9450  0.2014  1.2860  0.3322  0.7468  0.2532  10.984  1.5120 8.2310  1.5953 2.753338       2.198028  
1 1 1 17  11  8  o 12.281  0.9496 1.4310  0.2214  2.2896  0.3835  1.0020  0.2711  14.802  1.2955 9.7605  1.3887 5.041049       1.899157  
1 1 1 17  11  9  o 3.6870  1.7235 -0.2277 0.3140  -0.2277 0.3140  ?       ?       3.6870  1.7235 ?       ?      ?              ?         
1 1 1 17  11  10 o 13.911  1.4786 2.0841  0.4114  2.0841  0.4114  ?       ?       13.911  1.4786 ?       ?      ?              ?         
1 1 1 17  11  12 o 9.8179  1.3018 1.1450  0.2375  1.0795  0.3968  1.1816  0.2964  9.2583  2.1771 10.378  1.4281 -1.119226      2.603700  
1 1 1 17  11  13 o 8.2319  1.8096 0.0000  0.0000  ?       ?       0.8095  0.2899  ?       ?      8.2319  1.8096 ?              ?         
1 1 1 17  12  0  o 16.281  0.9538 0.0000  0.0000  ?       ?       2.6835  0.3106  ?       ?      16.281  0.9538 ?              ?         
1 1 1 17  12  1  o 19.763  1.0106 0.0000  0.0000  ?       ?       3.9673  0.3994  ?       ?      19.763  1.0106 ?              ?         
1 1 1 17  12  2  o 2.0889  1.0393 0.0000  0.0000  ?       ?       -0.4247 0.1709  ?       ?      2.0889  1.0393 ?              ?         
1 1 1 17  12  3  o 4.7641  1.8653 0.1601  0.2580  0.1601  0.2580  ?       ?       4.7641  1.8653 ?       ?      ?              ?         
1 1 1 17  12  4  o 8.0549  1.2397 0.5424  0.1657  1.1134  0.3787  0.4072  0.1843  9.9981  1.9639 6.1117  1.5136 3.886414       2.479450  
1 1 1 17  12  5  o 8.3296  1.0841 0.8142  0.1611  0.5703  0.2759  0.9404  0.1984  7.0952  1.9040 9.5640  1.0373 -2.468891      2.168205  
1 1 1 17  12  6  o 2.3727  1.1821 0.0000  0.0000  ?       ?       -0.5528 0.2247  ?       ?      2.3727  1.1821 ?              ?         
1 1 1 17  12  7  o 4.7603  1.1467 0.1761  0.1713  -0.3712 0.3053  0.4275  0.2069  3.3351  1.5990 6.1854  1.6440 -2.850343      2.293370  
1 1 1 17  12  8  f 5.2155  1.2831 0.2765  0.1857  -0.0530 0.3213  0.4420  0.2276  4.2011  1.8740 6.2300  1.7532 -2.028936      2.566231  
1 1 1 17  12  9  o 5.3667  1.8573 0.0000  0.0000  ?       ?       0.3120  0.2432  ?       ?      5.3667  1.8573 ?              ?         
1 1 1 17  12  10 o 5.4319  1.5682 0.0256  0.2310  0.6955  0.5188  -0.1402 0.2580  7.3835  2.6966 3.4803  1.6017 3.903175       3.136404  
1 1 1 17  12  11 o 6.9897  1.2567 0.6963  0.2484  -0.5176 0.5288  1.0401  0.2814  4.2546  2.0552 9.7248  1.4468 -5.470203      2.513384  
1 1 1 17  12  12 o 4.1085  1.3362 -0.1746 0.2472  0.1148  0.3968  -0.3581 0.3159  4.8927  2.1392 3.3243  1.6018 1.568358       2.672446  
1 1 1 17  12  13 o 8.0844  1.1999 0.6483  0.2870  -0.4845 0.4047  1.7943  0.4071  3.6389  1.7664 12.530  1.6245 -8.891116      2.399872  
1 1 1 17  13  0  o 2.0712  1.0321 0.0000  0.0000  ?       ?       -0.4395 0.1717  ?       ?      2.0712  1.0321 ?              ?         
1 1 1 17  13  2  o 17.361  0.9850 0.0000  0.0000  ?       ?       3.0765  0.3420  ?       ?      17.361  0.9850 ?              ?         
1 1 1 17  13  3  o 4.0601  1.1850 0.0802  0.1478  0.0587  0.2645  0.0899  0.1781  4.2845  1.8058 3.8356  1.5348 0.4489212      2.369908  
1 1 1 17  13  4  o 11.027  1.2849 1.6394  0.2290  0.7555  0.4059  2.0522  0.2774  7.9286  2.3748 14.126  0.9818 -6.197675      2.569806  
1 1 1 17  13  5  o 8.7494  1.1344 0.8536  0.1778  0.7705  0.3164  0.8919  0.2149  8.2205  1.9509 9.2783  1.1580 -1.057814      2.268717  
1 1 1 17  13  6  o 9.8571  1.0575 0.9440  0.1926  1.5500  0.3375  0.6514  0.2345  12.070  1.3982 7.6441  1.5870 4.425869       2.115036  
1 1 1 17  13  7  o 5.6083  2.0883 0.3202  0.3133  0.3202  0.3133  ?       ?       5.6083  2.0883 ?       ?      ?              ?         
1 1 1 17  13  8  o 3.2002  1.5674 -0.5650 0.3385  -0.5650 0.3385  ?       ?       3.2002  1.5674 ?       ?      ?              ?         
1 1 1 17  13  9  o 4.5259  1.8078 0.0000  0.0000  ?       ?       0.1602  0.2466  ?       ?      4.5259  1.8078 ?              ?         
1 1 1 17  13  10 o 10.752  1.4072 0.0000  0.0000  ?       ?       1.2544  0.3026  ?       ?      10.752  1.4072 ?              ?         
1 1 1 17  14  0  o 15.886  0.7066 2.5770  0.2233  2.6265  0.3350  2.5374  0.2995  16.006  1.0464 15.766  0.9499 0.2397108      1.413237  
1 1 1 17  14  1  o 13.598  0.9405 0.0000  0.0000  ?       ?       1.8911  0.2558  ?       ?      13.598  0.9405 ?              ?         
1 1 1 17  14  2  o 4.9578  2.2788 0.0000  0.0000  ?       ?       -0.2065 0.5206  ?       ?      4.9578  2.2788 ?              ?         
1 1 1 17  14  3  o 9.6064  1.8730 1.1430  0.3728  1.2247  0.5018  1.0424  0.5568  10.079  2.4987 9.1338  2.7909 0.9450130      3.745991  
1 1 1 17  14  4  o 5.0821  1.5369 -0.2982 0.3268  -0.9802 0.4445  0.5041  0.4821  3.3693  1.6764 6.7950  2.5765 -3.425741      3.073888  
1 1 1 17  14  5  o 14.444  1.3808 2.3311  0.3958  2.1832  0.5227  2.5301  0.6061  13.980  1.8695 14.908  2.0327 -0.9281883     2.761693  
1 1 1 17  14  6  o 5.1970  1.6263 0.0189  0.3390  0.1610  0.4739  -0.1300 0.4852  5.5339  2.3776 4.8602  2.2197 0.6737118      3.252675  
1 1 1 17  14  8  o 4.2787  1.3128 0.0471  0.2096  -0.1706 0.3718  0.1484  0.2538  4.0970  1.8997 4.4604  1.8124 -0.3634229     2.625570  
1 1 1 17  14  9  o 2.9423  1.4262 0.0000  0.0000  ?       ?       -0.3760 0.2622  ?       ?      2.9423  1.4262 ?              ?         
1 1 1 17  14  10 o 3.5732  1.1985 -0.2336 0.2142  -0.2010 0.3693  -0.2501 0.2629  3.9679  1.8585 3.1786  1.5138 0.7893209      2.396956  
1 1 1 17  15  0  o 8.8122  1.5750 0.8529  0.2676  0.8529  0.2676  ?       ?       8.8122  1.5750 ?       ?      ?              ?         
1 1 1 17  15  1  o 11.447  1.3258 1.3722  0.3035  1.3722  0.3035  ?       ?       11.447  1.3258 ?       ?      ?              ?         
1 1 1 17  15  2  o 16.784  0.7971 2.9342  0.2669  2.8425  0.3878  3.0167  0.3677  16.507  1.1747 17.061  1.0777 -0.5543137     1.594203  
1 1 1 17  15  3  o 4.1684  1.2627 0.0365  0.1909  -0.5179 0.4277  0.1744  0.2133  3.8544  1.8588 4.4824  1.7097 -0.6279988     2.525488  
1 1 1 17  15  4  o 3.5425  1.5804 0.0000  0.0000  ?       ?       -0.0532 0.2285  ?       ?      3.5425  1.5804 ?              ?         
1 1 1 17  15  5  o 15.203  0.9923 2.4477  0.2991  2.2168  0.3925  2.7673  0.4618  14.390  1.3637 16.016  1.4417 -1.625882      1.984510  
1 1 1 17  15  6  o 5.3862  1.2184 0.2396  0.2110  -0.5109 0.3599  0.6329  0.2605  3.4100  1.6586 7.3625  1.7851 -3.952563      2.436738  
1 1 1 17  15  8  o 2.5991  1.2921 0.0000  0.0000  ?       ?       -0.5649 0.2613  ?       ?      2.5991  1.2921 ?              ?         
1 1 1 17  15  9  o 3.8233  1.7101 0.0000  0.0000  ?       ?       -0.0270 0.2691  ?       ?      3.8233  1.7101 ?              ?         
1 1 1 17  16  0  o 8.9969  1.2085 0.0000  0.0000  ?       ?       0.8482  0.2175  ?       ?      8.9969  1.2085 ?              ?         
1 1 1 17  16  1  o 10.324  1.1699 1.5430  0.2474  0.0285  0.3865  2.5946  0.3220  4.8117  2.1074 15.836  1.0167 -11.02404      2.339885  
1 1 1 17  16  2  o 3.8012  1.2442 -0.1272 0.1899  -0.1362 0.3952  -0.1245 0.2165  4.3974  2.0065 3.2049  1.4716 1.192548       2.488300  
1 1 1 17  16  3  o 3.3959  1.1524 -0.3172 0.2135  -0.9819 0.4633  -0.1379 0.2406  3.4374  1.7104 3.3545  1.5449 0.8288383E-01  2.304868  
1 1 1 17  16  4  o 15.401  1.1158 2.4986  0.3290  2.9883  0.5696  2.2534  0.4031  16.335  1.7435 14.467  1.3930 1.867351       2.231654  
1 1 1 17  16  5  o 5.1170  1.5236 0.1944  0.2468  0.2029  0.4650  0.1910  0.2912  5.4395  2.3464 4.7944  1.9441 0.6451430      3.047163  
1 1 1 17  16  7  o 3.1055  1.5096 0.0000  0.0000  ?       ?       -0.4123 0.2974  ?       ?      3.1055  1.5096 ?              ?         
1 1 1 17  17  0  o 11.806  1.1198 0.0000  0.0000  ?       ?       1.4582  0.2644  ?       ?      11.806  1.1198 ?              ?         
1 1 1 17  17  1  o 11.329  1.2189 0.0000  0.0000  ?       ?       1.3559  0.2762  ?       ?      11.329  1.2189 ?              ?         
1 1 1 17  17  2  o 9.8843  2.5084 1.2618  0.4969  1.2618  0.4969  ?       ?       9.8843  2.5084 ?       ?      ?              ?         
1 1 1 17  17  3  o 14.145  0.8639 2.1094  0.2404  2.3429  0.3824  1.9568  0.3092  14.720  1.2990 13.571  1.1392 1.149347       1.727764  
1 1 1 17  17  4  o 5.1063  1.3016 -0.2105 0.2334  0.7384  0.3691  -0.8431 0.3013  7.6440  2.2592 2.5686  1.2931 5.075475       2.603108  
1 1 1 17  17  5  o 9.1526  1.6742 0.0000  0.0000  ?       ?       0.9793  0.2951  ?       ?      9.1526  1.6742 ?              ?         
1 1 1 17  17  6  o 7.6996  1.9169 0.0000  0.0000  ?       ?       0.7343  0.2944  ?       ?      7.6996  1.9169 ?              ?         
1 1 1 17  18  0  o 10.087  1.0600 1.1383  0.1976  1.0815  0.3282  1.1706  0.2474  9.6665  1.7630 10.507  1.1774 -0.8403797     2.120040  
1 1 1 17  18  1  o 8.6200  2.0602 0.9137  0.3509  0.9137  0.3509  ?       ?       8.6200  2.0602 ?       ?      ?              ?         
1 1 1 17  18  2  o 8.5479  1.2473 0.9502  0.2098  0.4557  0.3319  1.2792  0.2707  6.1591  2.1660 10.937  1.2376 -4.777615      2.494677  
1 1 1 17  18  3  o 3.3079  1.6017 -0.4125 0.3285  -0.4125 0.3285  ?       ?       3.3079  1.6017 ?       ?      ?              ?         
1 1 1 17  18  4  o 13.451  1.2609 0.0000  0.0000  ?       ?       1.9646  0.3392  ?       ?      13.451  1.2609 ?              ?         
1 1 1 17  19  0  o 7.6789  1.6547 0.0000  0.0000  ?       ?       0.6936  0.2469  ?       ?      7.6789  1.6547 ?              ?         
1 1 1 17  19  1  o 8.8851  2.5711 1.1077  0.4829  1.1077  0.4829  ?       ?       8.8851  2.5711 ?       ?      ?              ?         
1 1 1 18  -31 0  o 15.472  1.4006 0.0000  0.0000  ?       ?       2.6397  0.4334  ?       ?      15.472  1.4006 ?              ?         
1 1 1 18  -31 1  o 14.231  0.9279 2.1836  0.2625  2.5396  0.3927  1.8962  0.3529  15.294  1.2840 13.169  1.3399 2.124754       1.855793  
1 1 1 18  -31 2  o 16.181  0.9849 2.6248  0.3016  1.7579  0.3730  4.2627  0.5127  12.559  1.4848 19.803  1.2944 -7.243629      1.969809  
1 1 1 18  -31 3  f 4.1808  1.2644 0.0095  0.2077  -0.3210 0.3245  0.2391  0.2705  3.4566  1.6551 4.9050  1.9120 -1.448437      2.528877  
1 1 1 18  -31 4  o 11.249  1.0253 1.3763  0.2283  1.6160  0.3551  1.2074  0.2980  12.049  1.4736 10.449  1.4261 1.600237       2.050628  
1 1 1 18  -31 5  o 4.8139  1.3090 0.1456  0.2138  -0.2900 0.3322  0.4538  0.2794  3.5615  1.6980 6.0663  1.9927 -2.504851      2.618038  
1 1 1 18  -31 6  o 17.468  1.1033 3.4824  0.3713  3.2739  0.5956  3.6149  0.4749  16.732  1.7797 18.203  1.3044 -1.470606      2.206511  
1 1 1 18  -31 7  o 6.0035  1.7845 0.4067  0.3196  0.4808  0.3376  -0.2360 0.9940  6.1579  2.1825 5.8492  2.8240 0.3086982      3.569023  
1 1 1 18  -30 0  f 20.706  0.9187 4.5988  0.3796  4.7783  0.5270  4.4053  0.5472  21.184  1.2439 20.229  1.3524 0.9553394      1.837479  
1 1 1 18  -30 1  o 3.1757  1.5555 0.0000  0.0000  ?       ?       -0.5448 0.3337  ?       ?      3.1757  1.5555 ?              ?         
1 1 1 18  -30 2  o 5.3507  1.3949 0.2069  0.2498  -0.4331 0.4114  0.5805  0.3143  3.8293  1.8409 6.8721  2.0962 -3.042712      2.789804  
1 1 1 18  -30 3  o 8.1372  3.4219 0.0000  0.0000  ?       ?       1.0295  0.9464  ?       ?      8.1372  3.4219 ?              ?         
1 1 1 18  -30 6  o 13.252  1.2988 0.0000  0.0000  ?       ?       1.8841  0.3442  ?       ?      13.252  1.2988 ?              ?         
1 1 1 18  -30 7  o 2.5356  1.2678 0.0000  0.0000  ?       ?       -0.6823 0.2725  ?       ?      2.5356  1.2678 ?              ?         
1 1 1 18  -30 8  o 14.595  1.2772 0.0000  0.0000  ?       ?       2.3163  0.3728  ?       ?      14.595  1.2772 ?              ?         
1 1 1 18  -30 9  o 3.6299  1.2167 -0.1834 0.2090  -0.4856 0.4505  -0.1005 0.2359  3.8893  1.8819 3.3704  1.5428 0.5188737      2.433494  
1 1 1 18  -30 10 o 3.4556  1.1358 -0.1578 0.1911  -0.2431 0.2963  -0.0970 0.2501  3.4279  1.6204 3.4833  1.5920 -0.5539703E-01 2.271588  
1 1 1 18  -29 0  o 13.856  2.0444 2.2547  0.3534  2.1677  0.3732  3.0093  1.0988  14.261  1.3085 13.450  3.8738 0.8102837      4.088875  
1 1 1 18  -29 2  o 11.823  1.5058 1.5192  0.3561  1.5192  0.3561  ?       ?       11.823  1.5058 ?       ?      ?              ?         
1 1 1 18  -29 3  f 16.918  0.9210 3.0078  0.3095  2.6701  0.4106  3.4524  0.4711  15.838  1.2963 17.999  1.3086 -2.161057      1.841982  
1 1 1 18  -29 4  f 17.874  1.2858 3.3985  0.4596  3.3985  0.4596  ?       ?       17.874  1.2858 ?       ?      ?              ?         
1 1 1 18  -29 5  f 14.644  1.5603 2.5465  0.4027  1.0609  0.5320  4.5398  0.6162  8.8695  2.7315 20.419  1.5090 -11.54920      3.120596  
1 1 1 18  -29 7  o 8.4822  1.1815 0.8816  0.2124  0.2262  0.3024  1.5198  0.2984  5.0353  2.0049 11.929  1.2507 -6.893788      2.363056  
1 1 1 18  -29 8  o 12.986  1.3381 1.8310  0.3475  1.8310  0.3475  ?       ?       12.986  1.3381 ?       ?      ?              ?         
1 1 1 18  -29 9  o 9.0790  1.3936 0.0000  0.0000  ?       ?       0.8951  0.2530  ?       ?      9.0790  1.3936 ?              ?         
1 1 1 18  -29 10 o 5.4166  1.8124 0.0000  0.0000  ?       ?       0.3314  0.2311  ?       ?      5.4166  1.8124 ?              ?         
1 1 1 18  -29 11 o 5.4769  1.8248 0.0000  0.0000  ?       ?       0.3548  0.2343  ?       ?      5.4769  1.8248 ?              ?         
1 1 1 18  -29 12 o 3.6653  1.5810 0.0000  0.0000  ?       ?       0.0321  0.2111  ?       ?      3.6653  1.5810 ?              ?         
1 1 1 18  -29 13 o 5.7533  2.0391 0.4010  0.2947  0.4010  0.2947  ?       ?       5.7533  2.0391 ?       ?      ?              ?         
1 1 1 18  -28 0  o 15.985  1.2793 0.0000  0.0000  ?       ?       2.6983  0.4090  ?       ?      15.985  1.2793 ?              ?         
1 1 1 18  -28 1  o 13.023  1.5825 2.3384  0.4152  0.4701  0.6090  3.9605  0.5675  6.8443  2.7989 19.202  1.4777 -12.35720      3.165007  
1 1 1 18  -28 2  o 12.198  1.6093 1.9486  0.3397  1.3207  0.6089  2.2324  0.4093  9.9384  2.8906 14.457  1.4155 -4.518865      3.218538  
1 1 1 18  -28 3  f 19.059  1.3166 0.0000  0.0000  ?       ?       3.8475  0.5019  ?       ?      19.059  1.3166 ?              ?         
1 1 1 18  -28 4  o 8.0884  1.9824 0.7685  0.3186  0.7685  0.3186  ?       ?       8.0884  1.9824 ?       ?      ?              ?         
1 1 1 18  -28 5  o 20.039  0.9034 4.1490  0.3564  3.7117  0.4577  4.8230  0.5682  18.778  1.2188 21.300  1.3338 -2.522243      1.806759  
1 1 1 18  -28 6  o 21.175  0.9207 4.7653  0.3861  4.7958  0.5134  4.7256  0.5859  21.344  1.2027 21.007  1.3945 0.3371887      1.841497  
1 1 1 18  -28 7  o 10.966  0.9922 1.2942  0.2166  1.1618  0.3067  1.4260  0.3060  10.363  1.4797 11.570  1.3224 -1.206673      1.984491  
1 1 1 18  -28 8  o 4.4763  1.9082 0.0767  0.3011  0.0767  0.3011  ?       ?       4.4763  1.9082 ?       ?      ?              ?         
1 1 1 18  -28 9  o 12.755  0.9209 1.7158  0.2299  1.2875  0.3101  2.2385  0.3426  10.931  1.4184 14.579  1.1748 -3.648243      1.841752  
1 1 1 18  -28 10 o 19.811  1.0715 4.3062  0.4107  4.2292  0.6638  4.3540  0.5227  19.438  1.7076 20.185  1.2948 -0.7474575     2.142971  
1 1 1 18  -28 11 o 6.3741  1.4382 0.5041  0.2024  0.4357  0.3665  0.5341  0.2428  6.0568  2.2582 6.6914  1.7818 -0.6345167     2.876493  
1 1 1 18  -28 12 f 5.0752  1.6463 0.0663  0.2733  0.1357  0.2863  -0.6444 0.9157  4.5996  1.9050 5.5509  2.6854 -0.9512916     3.292511  
1 1 1 18  -28 13 o 7.5330  1.1655 0.5907  0.1832  1.1389  0.2996  0.2634  0.2315  10.127  1.4791 4.9395  1.8016 5.187097       2.330933  
1 1 1 18  -28 14 o 4.6653  1.2645 0.2141  0.1673  0.1435  0.2585  0.2650  0.2195  4.4196  1.8181 4.9109  1.7580 -0.4913754     2.529065  
1 1 1 18  -28 15 o 8.5700  1.3227 0.0000  0.0000  ?       ?       0.8044  0.2267  ?       ?      8.5700  1.3227 ?              ?         
1 1 1 18  -27 0  o 10.782  1.6147 0.0000  0.0000  ?       ?       1.2506  0.3482  ?       ?      10.782  1.6147 ?              ?         
1 1 1 18  -27 1  o 14.944  1.2229 2.3291  0.3655  2.3291  0.3655  ?       ?       14.944  1.2229 ?       ?      ?              ?         
1 1 1 18  -27 2  o 5.9074  1.4521 0.3699  0.2130  0.4604  0.2984  0.2760  0.3040  6.3896  2.0580 5.4253  2.0492 0.9643369      2.904284  
1 1 1 18  -27 3  o 15.902  1.2330 2.6418  0.3921  2.6418  0.3921  ?       ?       15.902  1.2330 ?       ?      ?              ?         
1 1 1 18  -27 4  o 10.327  1.4954 0.0000  0.0000  ?       ?       1.1392  0.3089  ?       ?      10.327  1.4954 ?              ?         
1 1 1 18  -27 5  o 14.641  0.9473 2.0875  0.2619  1.3439  0.3271  3.4149  0.4371  11.219  1.4580 18.063  1.2099 -6.843859      1.894590  
1 1 1 18  -27 6  o 6.3273  2.1371 0.4564  0.3213  0.4564  0.3213  ?       ?       6.3273  2.1371 ?       ?      ?              ?         
1 1 1 18  -27 7  o 10.844  1.7424 1.2957  0.3779  1.2957  0.3779  ?       ?       10.844  1.7424 ?       ?      ?              ?         
1 1 1 18  -27 8  o 8.0335  2.1088 0.2344  0.2820  0.0693  0.2940  2.1460  1.0004  4.4442  1.8897 11.623  3.7704 -7.178524      4.217504  
1 1 1 18  -27 9  o 15.055  1.1971 0.0000  0.0000  ?       ?       2.3811  0.3605  ?       ?      15.055  1.1971 ?              ?         
1 1 1 18  -27 10 o 6.6652  1.9506 0.5225  0.2764  0.5225  0.2764  ?       ?       6.6652  1.9506 ?       ?      ?              ?         
1 1 1 18  -27 11 o 14.183  1.8388 1.7617  0.3096  1.5748  0.3232  3.8395  1.0779  12.146  1.3306 16.220  3.4284 -4.074171      3.677585  
1 1 1 18  -27 12 f 3.0458  1.4265 0.0000  0.0000  ?       ?       -0.1752 0.2174  ?       ?      3.0458  1.4265 ?              ?         
1 1 1 18  -27 13 o 11.939  1.0684 1.3536  0.2185  0.6819  0.2634  2.8359  0.3914  7.5891  1.7671 16.289  1.2013 -8.699857      2.136764  
1 1 1 18  -27 14 o 11.708  0.9883 1.3100  0.2137  1.9774  0.4105  1.0617  0.2503  13.430  1.5283 9.9854  1.2536 3.444526       1.976614  
1 1 1 18  -27 15 o 7.3475  1.0453 0.5423  0.1609  1.1764  0.2648  0.1710  0.2026  10.405  1.2726 4.2905  1.6586 6.114111       2.090578  
1 1 1 18  -26 1  o 11.840  0.9975 1.4573  0.2339  1.2125  0.3119  1.7718  0.3536  10.700  1.4578 12.980  1.3619 -2.280570      1.994965  
1 1 1 18  -26 2  o 18.092  0.9128 3.4348  0.3293  3.6660  0.4608  3.1935  0.4708  18.754  1.2285 17.430  1.3505 1.323997       1.825659  
1 1 1 18  -26 3  o 17.196  0.9160 3.0779  0.3138  3.4763  0.4645  2.7434  0.4256  18.225  1.2743 16.167  1.3162 2.058697       1.831987  
1 1 1 18  -26 4  o 14.252  1.9456 1.9888  0.3728  1.8048  0.3969  3.3732  1.0884  12.996  1.5269 15.508  3.5791 -2.512084      3.891190  
1 1 1 18  -26 5  o 16.346  3.4020 0.0000  0.0000  ?       ?       3.6176  1.0754  ?       ?      16.346  3.4020 ?              ?         
1 1 1 18  -26 6  o 11.698  0.9715 1.4140  0.2249  1.7274  0.3429  1.1771  0.2980  12.832  1.3361 10.564  1.4106 2.267312       1.942920  
1 1 1 18  -26 7  o 22.541  1.2608 5.2977  0.5684  5.2977  0.5684  ?       ?       22.541  1.2608 ?       ?      ?              ?         
1 1 1 18  -26 8  o 13.597  1.2133 0.0000  0.0000  ?       ?       1.9283  0.3299  ?       ?      13.597  1.2133 ?              ?         
1 1 1 18  -26 9  o 3.4815  1.5669 0.0000  0.0000  ?       ?       -0.0759 0.2292  ?       ?      3.4815  1.5669 ?              ?         
1 1 1 18  -26 10 o 10.257  1.3080 0.8506  0.2189  1.9419  0.5289  0.6252  0.2404  13.067  2.0239 7.4462  1.6576 5.620684       2.616081  
1 1 1 18  -26 11 f 11.934  1.9295 1.6063  0.4605  1.6063  0.4605  ?       ?       11.934  1.9295 ?       ?      ?              ?         
1 1 1 18  -26 12 o 12.496  1.1254 1.6346  0.2813  1.6346  0.2813  ?       ?       12.496  1.1254 ?       ?      ?              ?         
1 1 1 18  -26 14 o 6.9883  1.7554 0.5698  0.2452  0.5698  0.2452  ?       ?       6.9883  1.7554 ?       ?      ?              ?         
1 1 1 18  -26 15 o 7.1810  0.8676 0.3783  0.1657  1.4426  0.2675  -0.2846 0.2111  11.664  1.1468 2.6978  1.3023 8.966221       1.735225  
1 1 1 18  -26 16 o 6.8486  1.0536 0.4865  0.1446  0.8231  0.2361  0.2844  0.1829  8.6898  1.3583 5.0075  1.6110 3.682340       2.107238  
1 1 1 18  -26 17 o 2.5191  1.2129 0.0000  0.0000  ?       ?       -0.2345 0.1803  ?       ?      2.5191  1.2129 ?              ?         
1 1 1 18  -25 0  o 20.907  1.3448 0.0000  0.0000  ?       ?       4.5272  0.5623  ?       ?      20.907  1.3448 ?              ?         
1 1 1 18  -25 1  o 24.194  1.1050 6.1533  0.5325  5.8492  0.7755  6.4246  0.7325  23.567  1.6453 24.822  1.4756 -1.254929      2.210056  
1 1 1 18  -25 2  o 8.5534  3.6203 0.0000  0.0000  ?       ?       0.5977  1.0706  ?       ?      8.5534  3.6203 ?              ?         
1 1 1 18  -25 4  o 15.485  1.1910 2.4750  0.3689  2.4750  0.3689  ?       ?       15.485  1.1910 ?       ?      ?              ?         
1 1 1 18  -25 5  o 11.632  0.9823 1.4146  0.2281  1.5346  0.3292  1.3038  0.3164  12.117  1.3586 11.147  1.4192 0.9701548      1.964659  
1 1 1 18  -25 6  o 6.3045  1.1721 0.3399  0.1953  0.8833  0.2863  -0.1324 0.2669  8.9714  1.6583 3.6377  1.6569 5.333773       2.344160  
1 1 1 18  -25 7  o 14.514  1.1761 2.2018  0.3168  2.4292  0.5745  2.1025  0.3798  14.863  1.9327 14.164  1.3405 0.6984882      2.352116  
1 1 1 18  -25 8  o 8.4409  1.4488 0.9771  0.2575  0.2879  0.5070  1.2166  0.2989  6.1529  2.5408 10.729  1.3930 -4.575993      2.897645  
1 1 1 18  -25 11 o 2.6040  0.9095 -0.5054 0.1727  -0.5315 0.2455  -0.4798 0.2431  2.5722  1.2742 2.6358  1.2982 -0.6366038E-01 1.819050  
1 1 1 18  -25 12 o 9.8374  0.9130 1.0101  0.1785  1.1315  0.2717  0.9179  0.2367  10.342  1.3137 9.3326  1.2682 1.009508       1.825947  
1 1 1 18  -25 13 f 9.6337  1.4235 0.9941  0.2743  0.9941  0.2743  ?       ?       9.6337  1.4235 ?       ?      ?              ?         
1 1 1 18  -25 14 o 12.516  1.0668 0.0000  0.0000  ?       ?       1.6336  0.2670  ?       ?      12.516  1.0668 ?              ?         
1 1 1 18  -25 15 o 2.3423  1.1537 0.0000  0.0000  ?       ?       -0.3706 0.1901  ?       ?      2.3423  1.1537 ?              ?         
1 1 1 18  -25 16 o 8.2207  2.1336 0.8520  0.3538  0.8520  0.3538  ?       ?       8.2207  2.1336 ?       ?      ?              ?         
1 1 1 18  -25 17 o 4.8548  2.3830 0.0000  0.0000  ?       ?       -0.9020 0.7908  ?       ?      4.8548  2.3830 ?              ?         
1 1 1 18  -25 18 o 2.9112  0.9275 -0.1003 0.1181  0.0462  0.1761  -0.2202 0.1593  3.4792  1.4702 2.3432  1.1311 1.135991       1.854921  
1 1 1 18  -24 1  o 19.296  0.9206 3.6396  0.3432  3.1524  0.4239  4.5666  0.5848  17.549  1.2079 21.044  1.3895 -3.494539      1.841110  
1 1 1 18  -24 3  o 4.4002  1.3023 -0.0766 0.2130  -0.3732 0.2925  0.2579  0.3107  3.2921  1.5752 5.5084  2.0742 -2.216263      2.604523  
1 1 1 18  -24 4  o 6.9165  1.7715 0.4879  0.2819  0.1060  0.7092  0.5596  0.3072  6.6937  2.8926 7.1394  2.0458 -0.4457788     3.542966  
1 1 1 18  -24 5  o 9.4805  1.8659 0.0000  0.0000  ?       ?       0.9778  0.3412  ?       ?      9.4805  1.8659 ?              ?         
1 1 1 18  -24 7  o 11.828  1.3165 0.0000  0.0000  ?       ?       1.4468  0.3114  ?       ?      11.828  1.3165 ?              ?         
1 1 1 18  -24 8  o 11.148  1.2678 0.0000  0.0000  ?       ?       1.2900  0.2827  ?       ?      11.148  1.2678 ?              ?         
1 1 1 18  -24 9  o 13.704  1.1627 0.0000  0.0000  ?       ?       1.9431  0.3187  ?       ?      13.704  1.1627 ?              ?         
1 1 1 18  -24 10 o 8.0993  1.4782 0.0000  0.0000  ?       ?       0.7149  0.2306  ?       ?      8.0993  1.4782 ?              ?         
1 1 1 18  -24 11 o 3.7993  1.1334 -0.1183 0.1770  -0.5257 0.2646  0.2120  0.2382  2.7485  1.3537 4.8501  1.8182 -2.101633      2.266734  
1 1 1 18  -24 12 o 10.080  0.9959 0.9334  0.1715  2.1208  0.3035  0.3766  0.2079  14.336  1.0585 5.8243  1.6872 8.512012       1.991778  
1 1 1 18  -24 13 o 4.9893  1.3381 0.2154  0.1719  0.2937  0.3123  0.1814  0.2060  5.4874  2.0757 4.4913  1.6892 0.9960475      2.676197  
1 1 1 18  -24 14 o 9.2857  1.8923 0.8515  0.2440  0.7870  0.2552  1.5402  0.8334  8.4171  1.5741 10.154  3.4417 -1.737086      3.784581  
1 1 1 18  -24 15 o 3.5164  1.5183 0.0000  0.0000  ?       ?       0.0100  0.1950  ?       ?      3.5164  1.5183 ?              ?         
1 1 1 18  -24 16 o 2.6107  0.8938 -0.3440 0.1423  -0.1500 0.2135  -0.4990 0.1908  3.0899  1.4353 2.1314  1.0657 0.9585042      1.787693  
1 1 1 18  -24 17 o 11.919  0.7649 1.4065  0.1760  1.0292  0.2212  2.0574  0.2906  9.8514  1.1229 13.986  1.0388 -4.134695      1.529701  
1 1 1 18  -24 18 o 9.1696  0.8192 0.8583  0.1456  1.0327  0.2448  0.7627  0.1812  9.8218  1.2461 8.5174  1.0637 1.304372       1.638374  
1 1 1 18  -24 19 o 4.0761  1.5234 0.1595  0.1670  0.1595  0.1670  ?       ?       4.0761  1.5234 ?       ?      ?              ?         
1 1 1 18  -23 0  o 19.100  1.2365 0.0000  0.0000  ?       ?       3.7213  0.4723  ?       ?      19.100  1.2365 ?              ?         
1 1 1 18  -23 2  o 10.535  1.8053 1.1872  0.3014  1.2618  0.7553  1.1731  0.3288  10.407  3.2648 10.662  1.5417 -0.2548132     3.610512  
1 1 1 18  -23 3  o 4.0506  1.7819 0.0000  0.0000  ?       ?       -0.0534 0.2788  ?       ?      4.0506  1.7819 ?              ?         
1 1 1 18  -23 4  o 12.825  1.2852 0.0000  0.0000  ?       ?       1.6844  0.3297  ?       ?      12.825  1.2852 ?              ?         
1 1 1 18  -23 5  o 10.737  1.4031 1.1876  0.3013  1.1876  0.3013  ?       ?       10.737  1.4031 ?       ?      ?              ?         
1 1 1 18  -23 9  o 6.6277  1.1044 0.2280  0.2017  1.0666  0.3267  -0.2886 0.2564  10.087  1.6193 3.1686  1.5023 6.918302       2.208843  
1 1 1 18  -23 10 o 8.5594  2.0018 0.8286  0.3369  0.8286  0.3369  ?       ?       8.5594  2.0018 ?       ?      ?              ?         
1 1 1 18  -23 11 o 11.782  1.7392 0.6172  0.2693  0.3738  0.2795  3.7766  1.0069  5.9041  1.9930 17.660  2.8508 -11.75541      3.478370  
1 1 1 18  -23 12 o 6.0219  1.4717 0.4304  0.2385  0.5914  0.2484  -1.4675 0.8528  7.2425  1.7349 4.8013  2.3777 2.441184       2.943325  
1 1 1 18  -23 13 o 4.3878  1.7895 0.1086  0.2483  0.1086  0.2483  ?       ?       4.3878  1.7895 ?       ?      ?              ?         
1 1 1 18  -23 14 o 11.887  0.7533 1.4262  0.1767  1.7744  0.2761  1.1847  0.2299  13.088  1.0548 10.686  1.0759 2.401442       1.506651  
1 1 1 18  -23 15 o 6.3060  1.7013 0.4516  0.2195  0.4516  0.2195  ?       ?       6.3060  1.7013 ?       ?      ?              ?         
1 1 1 18  -23 16 o 5.6604  1.2288 0.3646  0.1511  0.3354  0.2438  0.3829  0.1926  5.5051  1.8615 5.8157  1.6044 -0.3106179     2.457528  
1 1 1 18  -23 17 o 13.789  1.0341 0.0000  0.0000  ?       ?       1.9801  0.2852  ?       ?      13.789  1.0341 ?              ?         
1 1 1 18  -23 18 o 9.5844  1.2426 0.9869  0.2382  0.9869  0.2382  ?       ?       9.5844  1.2426 ?       ?      ?              ?         
1 1 1 18  -23 19 o 8.1970  0.8236 0.6244  0.1250  1.0008  0.2387  0.4821  0.1468  9.6455  1.2374 6.7486  1.0873 2.896847       1.647273  
1 1 1 18  -23 20 o 10.596  1.1246 1.1976  0.2383  1.1976  0.2383  ?       ?       10.596  1.1246 ?       ?      ?              ?         
1 1 1 18  -22 0  o 23.399  1.4066 5.8062  0.6203  5.3103  1.0440  6.0767  0.7711  22.448  2.3253 24.349  1.5835 -1.900934      2.813252  
1 1 1 18  -22 1  o 8.9374  1.7396 0.8487  0.2999  0.8487  0.2999  ?       ?       8.9374  1.7396 ?       ?      ?              ?         
1 1 1 18  -22 2  o 15.572  1.1667 0.0000  0.0000  ?       ?       2.4584  0.3634  ?       ?      15.572  1.1667 ?              ?         
1 1 1 18  -22 3  f 17.697  0.8400 3.1431  0.2952  3.7132  0.4423  2.6852  0.3964  19.135  1.1558 16.259  1.2191 2.875551       1.679948  
1 1 1 18  -22 4  o 17.112  0.8768 2.9549  0.2988  2.7218  0.4004  3.2478  0.4488  16.360  1.2237 17.864  1.2562 -1.503252      1.753651  
1 1 1 18  -22 5  o 23.967  1.2431 5.8516  0.5959  5.8516  0.5959  ?       ?       23.967  1.2431 ?       ?      ?              ?         
1 1 1 18  -22 6  o 4.0557  1.7538 0.0000  0.0000  ?       ?       -0.0152 0.2610  ?       ?      4.0557  1.7538 ?              ?         
1 1 1 18  -22 7  o 15.418  0.8367 2.1706  0.2441  1.5760  0.2952  3.4554  0.4340  12.429  1.1877 18.407  1.1789 -5.977697      1.673458  
1 1 1 18  -22 8  o 18.886  0.9370 3.4534  0.3366  4.3631  0.5973  3.0301  0.4075  20.552  1.4533 17.220  1.1831 3.331694       1.873934  
1 1 1 18  -22 9  o 9.8613  3.3933 0.0000  0.0000  ?       ?       1.1448  0.8108  ?       ?      9.8613  3.3933 ?              ?         
1 1 1 18  -22 10 f 5.7361  1.8893 0.3393  0.2511  0.3393  0.2511  ?       ?       5.7361  1.8893 ?       ?      ?              ?         
1 1 1 18  -22 12 o 2.6505  1.3053 -0.4675 0.2406  -0.4675 0.2406  ?       ?       2.6505  1.3053 ?       ?      ?              ?         
1 1 1 18  -22 13 o 16.841  1.1847 0.0000  0.0000  ?       ?       2.9512  0.3990  ?       ?      16.841  1.1847 ?              ?         
1 1 1 18  -22 14 o 12.237  1.1568 1.7507  0.2481  1.1723  0.3977  2.1194  0.3175  10.149  2.0309 14.325  1.1081 -4.176617      2.313558  
1 1 1 18  -22 15 o 8.3924  1.1395 0.7829  0.1607  0.7570  0.3245  0.7913  0.1850  8.0446  2.0184 8.7403  1.0584 -0.6956987     2.279076  
1 1 1 18  -22 16 o 3.0681  1.0055 -0.1202 0.1339  -0.1386 0.2481  -0.1126 0.1591  3.4311  1.5754 2.7051  1.2498 0.7259247      2.010984  
1 1 1 18  -22 17 o 6.9728  1.0112 0.5981  0.1473  0.1694  0.2223  0.9334  0.1967  4.4729  1.7356 9.4728  1.0381 -4.999862      2.022395  
1 1 1 18  -22 18 o 7.4055  1.0748 0.0000  0.0000  ?       ?       0.5734  0.1592  ?       ?      7.4055  1.0748 ?              ?         
1 1 1 18  -22 19 o 7.3622  0.9969 0.6268  0.1344  0.5138  0.2278  0.6872  0.1665  6.6244  1.7085 8.1000  1.0278 -1.475629      1.993814  
1 1 1 18  -22 20 o 6.1088  1.6876 -0.1742 0.1795  -0.2970 0.1856  1.5950  0.7042  2.4213  1.1805 9.7963  3.1620 -7.375062      3.375203  
1 1 1 18  -21 0  o 12.109  1.2695 0.0000  0.0000  ?       ?       1.4856  0.3074  ?       ?      12.109  1.2695 ?              ?         
1 1 1 18  -21 1  f 16.048  0.8373 2.5273  0.2643  3.0656  0.4232  2.1829  0.3384  17.402  1.2158 14.694  1.1515 2.708302       1.674561  
1 1 1 18  -21 2  o 15.778  1.1823 0.0000  0.0000  ?       ?       2.5195  0.3731  ?       ?      15.778  1.1823 ?              ?         
1 1 1 18  -21 3  o 10.630  0.9993 1.1378  0.2105  0.9421  0.2832  1.3793  0.3146  9.6119  1.4734 11.648  1.3504 -2.036573      1.998593  
1 1 1 18  -21 4  o 15.850  0.8519 2.5219  0.2682  2.3460  0.3547  2.7565  0.4097  15.218  1.1653 16.481  1.2429 -1.263283      1.703780  
1 1 1 18  -21 5  o 7.4145  1.1257 0.5570  0.1963  1.1380  0.2812  0.0047  0.2742  10.577  1.3295 4.2520  1.8170 6.325113       2.251441  
1 1 1 18  -21 6  o 19.828  1.6223 4.4662  0.5485  4.8706  0.6483  3.4482  1.0287  21.826  1.4852 17.830  2.8847 3.996031       3.244570  
1 1 1 18  -21 7  o 11.010  1.6423 0.2202  0.2641  -0.0314 0.2741  3.4869  0.9875  4.1065  1.7867 17.914  2.7562 -13.80802      3.284633  
1 1 1 18  -21 9  o 18.244  1.1892 0.0000  0.0000  ?       ?       3.3963  0.4339  ?       ?      18.244  1.1892 ?              ?         
1 1 1 18  -21 10 o 16.937  0.8034 2.6949  0.2611  2.0229  0.3214  3.9985  0.4477  14.077  1.1416 19.796  1.1308 -5.718139      1.606887  
1 1 1 18  -21 11 o 10.458  1.4297 1.3249  0.2573  0.8834  0.4799  1.5030  0.3048  8.8107  2.5673 12.105  1.2590 -3.294644      2.859373  
1 1 1 18  -21 12 o 7.9544  2.4395 0.7162  0.4249  0.7162  0.4249  ?       ?       7.9544  2.4395 ?       ?      ?              ?         
1 1 1 18  -21 13 o 3.7854  1.8008 -0.3893 0.3711  -0.3893 0.3711  ?       ?       3.7854  1.8008 ?       ?      ?              ?         
1 1 1 18  -21 14 o 7.4019  1.0540 0.7931  0.1854  -0.1873 0.3420  1.2006  0.2205  4.0067  1.8440 10.797  1.0213 -6.790378      2.107915  
1 1 1 18  -21 15 o 10.619  0.9992 0.0000  0.0000  ?       ?       1.1578  0.2122  ?       ?      10.619  0.9992 ?              ?         
1 1 1 18  -21 16 o 3.4929  1.0890 -0.0122 0.1379  -0.0774 0.2594  0.0134  0.1628  3.7103  1.6687 3.2756  1.3998 0.4346371      2.178093  
1 1 1 18  -21 17 o 7.5700  0.9438 0.5711  0.1347  0.7899  0.2348  0.4637  0.1644  8.6177  1.3623 6.5222  1.3067 2.095459       1.887637  
1 1 1 18  -21 18 o 11.831  2.1476 1.2023  0.5834  4.4946  1.1472  0.0540  0.6775  17.734  3.3567 5.9280  2.6797 11.80555       4.295145  
1 1 1 18  -21 19 o 7.4252  1.0484 0.0000  0.0000  ?       ?       0.5771  0.1557  ?       ?      7.4252  1.0484 ?              ?         
1 1 1 18  -21 20 o 5.6332  1.4550 0.3517  0.1398  -0.8762 0.9383  0.3796  0.1413  5.3887  2.6322 5.8777  1.2409 -0.4889908     2.910072  
1 1 1 18  -20 0  o 14.717  1.1798 2.1884  0.3473  2.1884  0.3473  ?       ?       14.717  1.1798 ?       ?      ?              ?         
1 1 1 18  -20 1  o 19.900  1.1941 0.0000  0.0000  ?       ?       4.0034  0.4752  ?       ?      19.900  1.1941 ?              ?         
1 1 1 18  -20 2  o 21.202  1.2333 0.0000  0.0000  ?       ?       4.5493  0.5230  ?       ?      21.202  1.2333 ?              ?         
1 1 1 18  -20 3  o 6.5807  1.9824 0.4519  0.2823  0.4519  0.2823  ?       ?       6.5807  1.9824 ?       ?      ?              ?         
1 1 1 18  -20 4  o 24.821  1.4836 6.2656  0.6657  6.1195  0.7850  6.6398  1.2562  24.489  1.6028 25.153  2.4971 -0.6635742     2.967208  
1 1 1 18  -20 5  o 13.247  0.8621 1.7856  0.2269  1.8868  0.3095  1.6682  0.3335  13.665  1.1325 12.829  1.3000 0.8368130      1.724131  
1 1 1 18  -20 6  o 13.724  0.8724 1.8149  0.2332  1.3967  0.2959  2.5014  0.3791  11.735  1.2607 15.713  1.2063 -3.978546      1.744843  
1 1 1 18  -20 7  o 10.558  0.9706 1.1386  0.2021  1.3872  0.2911  0.9074  0.2807  11.690  1.2450 9.4251  1.4893 2.265103       1.941136  
1 1 1 18  -20 8  o 7.7781  1.6235 0.6433  0.2443  0.6433  0.2443  ?       ?       7.7781  1.6235 ?       ?      ?              ?         
1 1 1 18  -20 9  f 24.635  1.2888 6.3529  0.6297  5.6249  0.9092  7.0239  0.8729  23.196  1.9599 26.074  1.6740 -2.878222      2.577500  
1 1 1 18  -20 10 o 19.071  1.7626 3.7903  0.6723  3.7903  0.6723  ?       ?       19.071  1.7626 ?       ?      ?              ?         
1 1 1 18  -20 11 o 26.055  1.0493 7.0462  0.5423  6.8119  0.8124  7.2345  0.7283  25.601  1.5867 26.509  1.3736 -0.9081497     2.098680  
1 1 1 18  -20 12 o 4.2923  1.2988 0.0459  0.1824  -0.3184 0.4164  0.1324  0.2029  4.2937  1.9984 4.2908  1.6594 0.2946854E-02  2.597542  
1 1 1 18  -20 13 o 8.5036  1.0544 1.0275  0.2202  -0.3764 0.3774  1.7524  0.2712  3.8977  1.8378 13.109  1.0343 -9.211644      2.108872  
1 1 1 18  -20 14 o 5.4703  1.3688 0.2636  0.1606  0.4024  0.3496  0.2265  0.1808  6.2132  2.2192 4.7274  1.6029 1.485783       2.737572  
1 1 1 18  -20 15 o 7.8157  1.0794 0.5292  0.1498  1.0253  0.3104  0.3787  0.1710  9.7704  1.5884 5.8610  1.4620 3.909397       2.158807  
1 1 1 18  -20 16 o 8.3721  1.6909 0.8897  0.1818  0.2642  0.9391  0.9141  0.1853  7.3069  3.2362 9.4372  0.9819 -2.130302      3.381889  
1 1 1 18  -20 17 o 6.3562  0.9730 0.4989  0.1281  0.1687  0.2044  0.7125  0.1644  4.4067  1.6757 8.3057  0.9896 -3.898966      1.946071  
1 1 1 18  -20 18 o 3.6844  1.0072 0.0651  0.1043  0.2096  0.1814  -0.0063 0.1274  4.5490  1.6012 2.8199  1.2225 1.729174       2.014478  
1 1 1 18  -20 19 o 6.3314  1.1462 0.0000  0.0000  ?       ?       0.4323  0.1398  ?       ?      6.3314  1.1462 ?              ?         
1 1 1 18  -20 20 o 11.645  1.7230 2.1320  0.2777  1.2594  0.7923  2.2542  0.2965  8.6323  3.2941 14.657  1.0114 -6.025114      3.445916  
1 1 1 18  -19 1  o 7.5560  2.2729 0.2875  0.2578  0.1393  1.4369  0.2924  0.2621  9.5231  4.1165 5.5890  1.9285 3.934134       4.545814  
1 1 1 18  -19 2  o 13.523  2.3187 2.1637  0.8348  -0.7965 1.4119  3.7548  1.0351  8.1316  3.7440 18.914  2.7363 -10.78290      4.637327  
1 1 1 18  -19 3  o 14.522  1.1782 0.0000  0.0000  ?       ?       2.1284  0.3422  ?       ?      14.522  1.1782 ?              ?         
1 1 1 18  -19 4  o 5.9169  2.6978 -0.3984 0.7118  -0.3984 0.7118  ?       ?       5.9169  2.6978 ?       ?      ?              ?         
1 1 1 18  -19 5  o 12.418  1.6563 1.9554  0.3032  1.1484  0.6910  2.1478  0.3374  10.255  3.1040 14.581  1.1570 -4.325554      3.312625  
1 1 1 18  -19 6  o 23.450  1.7247 5.6300  0.8089  5.6300  0.8089  ?       ?       23.450  1.7247 ?       ?      ?              ?         
1 1 1 18  -19 7  f 10.622  1.3425 1.6712  0.3452  -0.6887 0.6327  2.6713  0.4119  5.0044  2.3667 16.240  1.2681 -11.23523      2.684976  
1 1 1 18  -19 8  o 5.1125  1.4367 0.1608  0.2216  -1.0222 0.6367  0.3237  0.2363  4.5581  2.2136 5.6668  1.8320 -1.108739      2.873376  
1 1 1 18  -19 9  o 19.940  1.6196 4.0785  0.6459  4.0785  0.6459  ?       ?       19.940  1.6196 ?       ?      ?              ?         
1 1 1 18  -19 10 o 24.024  1.2846 0.0000  0.0000  ?       ?       5.8793  0.6172  ?       ?      24.024  1.2846 ?              ?         
1 1 1 18  -19 11 o 16.245  1.0790 0.0000  0.0000  ?       ?       2.6800  0.3506  ?       ?      16.245  1.0790 ?              ?         
1 1 1 18  -19 12 o 16.444  1.5968 2.8115  0.5251  2.8115  0.5251  ?       ?       16.444  1.5968 ?       ?      ?              ?         
1 1 1 18  -19 13 o 10.814  1.0639 1.1327  0.2036  1.3900  0.4105  1.0488  0.2345  11.497  1.7855 10.132  1.1573 1.364938       2.127778  
1 1 1 18  -19 14 o 13.128  3.6654 2.2566  0.9988  2.2566  0.9988  ?       ?       13.128  3.6654 ?       ?      ?              ?         
1 1 1 18  -19 15 o 8.1887  1.6525 0.8521  0.2703  0.9433  0.2946  0.3664  0.6800  9.4214  1.5636 6.9560  2.9117 2.465459       3.304939  
1 1 1 18  -19 16 o 2.7385  0.9132 -0.1495 0.1212  -0.4036 0.2468  -0.0687 0.1392  2.8102  1.3685 2.6668  1.2095 0.1434119      1.826376  
1 1 1 18  -19 17 o 4.8316  1.6830 0.2370  0.2000  0.2370  0.2000  ?       ?       4.8316  1.6830 ?       ?      ?              ?         
1 1 1 18  -19 18 o 9.3215  0.7403 0.9367  0.1318  0.7337  0.2039  1.0825  0.1727  8.3596  1.2194 10.283  0.8399 -1.923741      1.480635  
1 1 1 18  -19 19 o 10.968  0.6440 1.2500  0.1400  1.0853  0.2010  1.4051  0.1951  10.235  0.9819 11.702  0.8336 -1.467551      1.287989  
1 1 1 18  -19 20 o 13.366  1.3751 1.6859  0.1990  2.6212  0.7182  1.6081  0.2071  14.226  2.6227 12.505  0.8279 1.720419       2.750243  
1 1 1 18  -18 0  o 35.885  2.0189 13.429  1.4261  13.562  2.2235  13.336  1.8588  35.901  3.0967 35.869  2.5911 0.3240204E-01  4.037753  
1 1 1 18  -18 1  o 26.282  1.1915 7.1165  0.6041  6.6183  0.9743  7.4277  0.7701  25.464  1.9130 27.100  1.4208 -1.635756      2.382912  
1 1 1 18  -18 2  f 26.560  1.2290 7.3173  0.6391  5.8344  0.9266  8.6630  0.8827  23.887  1.9396 29.234  1.5097 -5.347424      2.457918  
1 1 1 18  -18 3  o 14.950  1.5469 2.5351  0.3363  2.0305  0.7595  2.6582  0.3751  13.665  2.8700 16.236  1.1551 -2.570373      3.093728  
1 1 1 18  -18 4  o 23.722  1.9016 5.7603  0.9022  5.7603  0.9022  ?       ?       23.722  1.9016 ?       ?      ?              ?         
1 1 1 18  -18 5  o 18.324  1.4785 3.6888  0.4597  2.9875  0.8875  3.9460  0.5375  16.903  2.6251 19.744  1.3611 -2.840462      2.957000  
1 1 1 18  -18 6  o 14.226  1.6250 2.2091  0.3243  2.0145  0.7977  2.2476  0.3550  13.532  3.0244 14.919  1.1897 -1.387424      3.250017  
1 1 1 18  -18 7  o 3.4210  1.5783 0.0000  0.0000  ?       ?       -0.1953 0.2525  ?       ?      3.4210  1.5783 ?              ?         
1 1 1 18  -18 8  o 26.158  1.0809 6.9296  0.5546  7.1704  0.8806  6.7713  0.7139  26.489  1.6623 25.827  1.3820 0.6619740      2.161757  
1 1 1 18  -18 9  o 16.790  1.1302 3.0267  0.3435  2.5171  0.6055  3.2685  0.4171  15.608  1.9399 17.972  1.1603 -2.364577      2.260413  
1 1 1 18  -18 10 o 11.207  2.4796 1.3778  0.5410  1.3778  0.5410  ?       ?       11.207  2.4796 ?       ?      ?              ?         
1 1 1 18  -18 11 o 28.129  1.0742 8.0825  0.6019  7.1298  0.8243  9.1704  0.8808  26.340  1.5648 29.919  1.4720 -3.578878      2.148302  
1 1 1 18  -18 12 o 5.2513  1.3446 -0.3190 0.1903  0.7528  0.4313  -0.5781 0.2120  8.2547  2.4430 2.2479  1.1239 6.006861       2.689106  
1 1 1 18  -18 13 o 5.6740  1.9052 -0.6922 0.5640  -1.4320 1.0359  -0.3805 0.6725  5.7767  2.8110 5.5714  2.5723 0.2053161      3.810371  
1 1 1 18  -18 14 o 6.2350  1.4834 0.0000  0.0000  ?       ?       0.4182  0.1825  ?       ?      6.2350  1.4834 ?              ?         
1 1 1 18  -18 15 o 5.0933  1.0955 0.3004  0.1412  -0.1357 0.2949  0.4300  0.1608  3.8581  1.7531 6.3285  1.3142 -2.470352      2.190974  
1 1 1 18  -18 16 o 15.516  0.8007 2.4607  0.2468  2.1235  0.3299  2.8891  0.3718  14.315  1.1523 16.717  1.1122 -2.402453      1.601470  
1 1 1 18  -18 17 o 12.425  0.8956 0.0000  0.0000  ?       ?       1.5769  0.2226  ?       ?      12.425  0.8956 ?              ?         
1 1 1 18  -18 18 o 17.314  0.7601 3.1240  0.2618  2.9757  0.3844  3.2523  0.3576  16.891  1.1379 17.737  1.0082 -0.8465252     1.520260  
1 1 1 18  -18 19 o 12.040  0.8912 1.4907  0.2146  1.4907  0.2146  ?       ?       12.040  0.8912 ?       ?      ?              ?         
1 1 1 18  -18 20 o 6.0944  2.5569 0.3117  0.5263  0.3117  0.5263  ?       ?       6.0944  2.5569 ?       ?      ?              ?         
1 1 1 18  -17 1  o 36.606  1.3044 13.623  0.9495  13.578  1.4191  13.659  1.2776  36.519  1.9430 36.692  1.7410 -0.1733246     2.608872  
1 1 1 18  -17 2  o 18.187  1.6892 4.2909  0.4676  1.8166  0.8077  5.5383  0.5735  12.924  3.1493 23.449  1.2229 -10.52525      3.378338  
1 1 1 18  -17 3  o 12.061  1.8394 1.2374  0.2865  1.9750  0.9133  1.1569  0.3017  13.418  3.3980 10.703  1.4096 2.714931       3.678753  
1 1 1 18  -17 4  o 18.730  1.3068 2.8822  0.3739  4.7616  0.9835  2.5648  0.4042  21.515  2.2856 15.945  1.2675 5.569889       2.613526  
1 1 1 18  -17 5  o 22.021  1.1422 4.7629  0.4361  5.2648  0.8896  4.6041  0.5004  22.676  1.9615 21.366  1.1710 1.309649       2.284438  
1 1 1 18  -17 6  o 14.010  1.5894 2.4378  0.3262  1.4844  0.6941  2.7081  0.3696  11.632  2.9721 16.388  1.1276 -4.755818      3.178834  
1 1 1 18  -17 7  o 2.7330  1.3357 0.0000  0.0000  ?       ?       -0.4566 0.2424  ?       ?      2.7330  1.3357 ?              ?         
1 1 1 18  -17 8  o 12.797  1.4851 2.0962  0.2980  1.0594  0.5633  2.4992  0.3512  9.8595  2.7526 15.735  1.1160 -5.875925      2.970204  
1 1 1 18  -17 9  o 12.664  1.1344 0.0000  0.0000  ?       ?       1.6201  0.2873  ?       ?      12.664  1.1344 ?              ?         
1 1 1 18  -17 10 o 15.387  1.1638 2.6424  0.3125  1.9330  0.5601  2.9631  0.3766  13.651  2.0514 17.122  1.0998 -3.471067      2.327581  
1 1 1 18  -17 11 o 25.037  1.5499 7.1166  0.6313  5.5418  1.2707  7.6327  0.7274  22.683  2.8010 27.391  1.3279 -4.708353      3.099828  
1 1 1 18  -17 12 o 22.423  1.2870 4.9410  0.5383  4.4841  0.6414  6.0291  0.9899  20.887  1.5355 23.958  2.0659 -3.071066      2.574085  
1 1 1 18  -17 13 o 15.872  1.4121 2.5909  0.4482  2.5909  0.4482  ?       ?       15.872  1.4121 ?       ?      ?              ?         
1 1 1 18  -17 14 o 11.787  0.9192 0.8720  0.1676  2.6570  0.4465  0.5790  0.1809  16.051  1.3907 7.5221  1.2022 8.529150       1.838343  
1 1 1 18  -17 15 o 12.319  0.8265 1.4034  0.1858  1.9403  0.3633  1.2134  0.2161  13.718  1.3242 10.921  0.9896 2.796741       1.653081  
1 1 1 18  -17 16 o 8.8088  0.8530 0.0000  0.0000  ?       ?       0.7902  0.1503  ?       ?      8.8088  0.8530 ?              ?         
1 1 1 18  -17 17 f 2.1057  1.0457 -0.3937 0.1690  -0.3937 0.1690  ?       ?       2.1057  1.0457 ?       ?      ?              ?         
1 1 1 18  -17 18 o 11.010  0.9337 1.2442  0.2056  1.2442  0.2056  ?       ?       11.010  0.9337 ?       ?      ?              ?         
1 1 1 18  -17 19 o 2.2387  1.0535 -0.1267 0.1228  -0.1267 0.1228  ?       ?       2.2387  1.0535 ?       ?      ?              ?         
1 1 1 18  -16 0  o 41.285  1.3804 17.327  1.1381  16.939  1.6442  17.683  1.5769  40.821  2.0139 41.749  1.8885 -0.9280319     2.760834  
1 1 1 18  -16 1  o 10.214  1.7852 1.2016  0.2772  0.7738  0.7816  1.2631  0.2964  9.2306  3.3159 11.198  1.3236 -1.966946      3.570332  
1 1 1 18  -16 2  o 28.106  1.4981 8.0566  0.8020  8.0598  1.3578  8.0549  0.9940  28.026  2.4224 28.187  1.7632 -0.1609287     2.996166  
1 1 1 18  -16 3  o 12.695  1.4720 1.2417  0.2499  2.3581  0.7644  1.1080  0.2644  14.903  2.6603 10.487  1.2607 4.415356       2.943912  
1 1 1 18  -16 4  o 7.8080  1.7133 0.6571  0.2414  0.2226  0.7145  0.7130  0.2565  7.3597  3.0242 8.2564  1.6110 -0.8966503     3.426551  
1 1 1 18  -16 5  o 6.2049  1.4522 0.4096  0.2335  -1.0135 0.6878  0.5949  0.2482  4.8966  2.3604 7.5132  1.6925 -2.616579      2.904447  
1 1 1 18  -16 6  o 25.346  1.3189 0.0000  0.0000  ?       ?       6.4893  0.6686  ?       ?      25.346  1.3189 ?              ?         
1 1 1 18  -16 7  o 19.351  1.1837 0.0000  0.0000  ?       ?       3.7786  0.4581  ?       ?      19.351  1.1837 ?              ?         
1 1 1 18  -16 8  o 10.770  1.5403 1.1515  0.2338  1.3179  0.6284  1.1248  0.2519  10.984  2.8401 10.556  1.1932 0.4283924      3.080584  
1 1 1 18  -16 9  o 22.662  1.4758 5.5725  0.5270  4.8528  1.1489  5.7643  0.5931  21.455  2.6774 23.870  1.2424 -2.415306      2.951624  
1 1 1 18  -16 10 o 42.179  2.0403 18.956  1.7203  18.177  2.4099  19.766  2.4567  41.263  2.9201 43.094  2.8503 -1.830624      4.080622  
1 1 1 18  -16 11 o 23.631  0.9845 5.7500  0.4597  5.0344  0.6738  6.3734  0.6289  22.200  1.5176 25.062  1.2546 -2.861919      1.969020  
1 1 1 18  -16 12 o 27.164  1.2875 0.0000  0.0000  ?       ?       7.5035  0.6994  ?       ?      27.164  1.2875 ?              ?         
1 1 1 18  -16 13 f 21.547  1.0616 4.1350  0.4216  3.2094  0.4929  6.6600  0.8140  17.698  1.3924 25.396  1.6027 -7.697777      2.123108  
1 1 1 18  -16 14 o 13.929  1.0089 2.1986  0.2528  1.3288  0.3961  2.7969  0.3285  11.260  1.7586 16.598  0.9894 -5.338064      2.017823  
1 1 1 18  -16 15 f 14.673  0.8956 0.0000  0.0000  ?       ?       2.1811  0.2628  ?       ?      14.673  0.8956 ?              ?         
1 1 1 18  -16 16 o 5.1367  1.0077 0.2797  0.0979  0.2770  0.1955  0.2807  0.1131  5.1448  1.6666 5.1285  1.1334 0.1638937E-01  2.015457  
1 1 1 18  -16 17 o 6.4157  0.7790 0.4322  0.0926  0.4325  0.1568  0.4320  0.1148  6.3295  1.2838 6.5020  0.8827 -0.1725435     1.557977  
1 1 1 18  -16 18 o 2.0643  0.9996 -0.2054 0.1280  -0.2054 0.1280  ?       ?       2.0643  0.9996 ?       ?      ?              ?         
1 1 1 18  -15 0  o 25.108  1.4722 5.8466  0.6236  7.4668  1.3659  5.4200  0.7009  27.027  2.5269 23.189  1.5114 3.838060       2.944384  
1 1 1 18  -15 1  o 48.552  1.8900 24.696  1.7717  21.904  2.8052  26.550  2.2852  46.037  3.0467 51.067  2.2375 -5.029869      3.780016  
1 1 1 18  -15 2  o 32.566  1.2445 10.794  0.8015  8.9155  1.1283  12.708  1.1389  29.656  1.9023 35.476  1.6051 -5.819841      2.488994  
1 1 1 18  -15 3  o 13.694  1.5627 1.8721  0.2953  2.0542  0.7759  1.8413  0.3193  13.857  2.8941 13.531  1.1797 0.3257608      3.125315  
1 1 1 18  -15 4  o 15.843  1.2751 2.4081  0.3163  2.7745  0.7504  2.3290  0.3487  16.469  2.2783 15.217  1.1459 1.251851       2.550282  
1 1 1 18  -15 5  o 18.330  1.2004 3.5023  0.3762  3.2172  0.7479  3.5988  0.4353  17.750  2.1068 18.911  1.1510 -1.160948      2.400722  
1 1 1 18  -15 6  o 25.632  1.0528 6.3003  0.4927  7.4825  0.9398  5.8523  0.5785  27.156  1.7304 24.107  1.1999 3.049488       2.105695  
1 1 1 18  -15 8  o 6.2031  2.9285 -0.9996 0.9641  -0.9996 0.9641  ?       ?       6.2031  2.9285 ?       ?      ?              ?         
1 1 1 18  -15 9  o 13.662  1.6819 1.5694  0.4632  0.2525  0.5624  4.3445  0.8165  6.7502  2.7162 20.573  1.9843 -13.82314      3.363768  
1 1 1 18  -15 10 f 14.471  1.1442 2.3914  0.2792  1.6265  0.5149  2.7101  0.3324  12.547  2.0518 16.396  1.0136 -3.849426      2.288474  
1 1 1 18  -15 11 o 34.015  1.1219 11.807  0.7627  11.252  1.0732  12.374  1.0842  33.194  1.6165 34.837  1.5561 -1.642860      2.243797  
1 1 1 18  -15 12 o 8.0465  1.3784 0.8511  0.2126  0.1823  0.4812  1.0133  0.2370  6.0945  2.4892 9.9984  1.1850 -3.903845      2.756889  
1 1 1 18  -15 14 o 16.932  0.9801 0.0000  0.0000  ?       ?       2.9062  0.3319  ?       ?      16.932  0.9801 ?              ?         
1 1 1 18  -15 15 f 11.370  0.7343 1.2001  0.1523  1.6062  0.2967  1.0547  0.1775  12.532  1.1837 10.208  0.8694 2.324675       1.468634  
1 1 1 18  -15 16 o 7.5772  1.4600 0.5806  0.1233  0.5952  0.5597  0.5798  0.1264  7.5890  2.7980 7.5655  0.8353 0.2346802E-01  2.920059  
1 1 1 18  -15 17 o 7.5992  0.6202 0.6040  0.0900  0.5326  0.1460  0.6478  0.1144  7.2026  1.0134 7.9957  0.7154 -0.7931533     1.240481  
1 1 1 18  -15 18 o 7.7019  0.5537 0.6349  0.0801  0.4036  0.1167  0.8406  0.1101  6.2801  0.9288 9.1236  0.6031 -2.843555      1.107459  
1 1 1 18  -14 0  o 42.099  1.3791 17.668  1.1411  19.275  1.8190  16.626  1.4653  43.620  2.0851 40.577  1.8056 3.043118       2.758214  
1 1 1 18  -14 1  o 40.991  1.7989 0.0000  0.0000  ?       ?       16.972  1.4748  ?       ?      40.991  1.7989 ?              ?         
1 1 1 18  -14 2  o 72.427  2.2269 54.083  3.2226  52.236  4.4378  56.143  4.6873  71.144  3.1189 73.711  3.1795 -2.567497      4.453855  
1 1 1 18  -14 3  f 18.957  1.2003 3.4210  0.3811  4.0230  0.8297  3.2601  0.4290  19.904  2.0843 18.010  1.1910 1.893793       2.400549  
1 1 1 18  -14 4  o 9.5343  3.1905 0.9008  0.7162  0.9008  0.7162  ?       ?       9.5343  3.1905 ?       ?      ?              ?         
1 1 1 18  -14 6  o 29.899  1.1003 9.0376  0.6453  9.0652  1.0173  9.0189  0.8348  29.904  1.7010 29.893  1.3963 0.1025200E-01  2.200674  
1 1 1 18  -14 7  o 35.547  1.7521 12.997  1.2435  11.981  1.7257  14.095  1.7935  34.081  2.5318 37.013  2.4228 -2.932030      3.504247  
1 1 1 18  -14 8  o 37.245  1.2141 14.113  0.9011  14.149  1.3327  14.082  1.2231  37.262  1.7883 37.228  1.6427 0.3382874E-01  2.428241  
1 1 1 18  -14 9  o 10.634  1.4836 1.6113  0.2534  0.4789  0.5546  1.9101  0.2849  7.4958  2.7812 13.772  1.0342 -6.276454      2.967241  
1 1 1 18  -14 10 o 8.2382  1.3069 0.0000  0.0000  ?       ?       0.6869  0.2153  ?       ?      8.2382  1.3069 ?              ?         
1 1 1 18  -14 11 o 25.031  1.2395 6.4465  0.6174  5.8113  0.8826  7.0553  0.8641  23.782  1.8556 26.280  1.6439 -2.497923      2.479096  
1 1 1 18  -14 12 o 10.133  2.1529 1.1080  0.4232  1.1080  0.4232  ?       ?       10.133  2.1529 ?       ?      ?              ?         
1 1 1 18  -14 13 o 2.3594  1.1485 0.0000  0.0000  ?       ?       -0.3043 0.1732  ?       ?      2.3594  1.1485 ?              ?         
1 1 1 18  -14 14 o 14.279  1.2681 2.0818  0.3621  2.0818  0.3621  ?       ?       14.279  1.2681 ?       ?      ?              ?         
1 1 1 18  -14 15 o 15.506  1.0650 2.4479  0.3303  2.4479  0.3303  ?       ?       15.506  1.0650 ?       ?      ?              ?         
1 1 1 18  -14 16 o 16.429  0.6520 2.7479  0.2133  2.6145  0.3121  2.8648  0.2921  16.041  0.9728 16.818  0.8684 -0.7773685     1.304013  
1 1 1 18  -14 17 o 7.0012  0.5771 0.5053  0.0770  0.4742  0.1280  0.5230  0.0963  6.8112  0.9399 7.1911  0.6698 -0.3799458     1.154132  
1 1 1 18  -14 18 o 8.9019  0.5286 0.0000  0.0000  ?       ?       0.7988  0.0941  ?       ?      8.9019  0.5286 ?              ?         
1 1 1 18  -13 1  o 61.558  1.8946 38.543  2.3244  40.037  3.4587  37.312  3.1389  62.605  2.7623 60.512  2.5937 2.093197       3.789140  
1 1 1 18  -13 2  o 17.663  1.1302 0.0000  0.0000  ?       ?       3.1315  0.3993  ?       ?      17.663  1.1302 ?              ?         
1 1 1 18  -13 3  o 24.456  1.0643 5.8927  0.4807  6.3648  0.8813  5.6928  0.5735  25.107  1.7551 23.805  1.2045 1.302046       2.128637  
1 1 1 18  -13 4  o 19.564  1.9860 3.8797  0.7771  3.8797  0.7771  ?       ?       19.564  1.9860 ?       ?      ?              ?         
1 1 1 18  -13 5  o 16.219  1.4986 3.2021  0.3646  1.9096  0.7207  3.6467  0.4227  13.386  2.7844 19.051  1.1093 -5.665550      2.997289  
1 1 1 18  -13 6  o 19.287  1.6454 3.2392  0.5770  5.3571  1.1497  2.5260  0.6671  22.833  2.5176 15.741  2.1191 7.092225       3.290737  
1 1 1 18  -13 7  o 15.060  2.1346 2.3174  0.6429  2.3174  0.6429  ?       ?       15.060  2.1346 ?       ?      ?              ?         
1 1 1 18  -13 8  o 27.347  1.0361 7.5103  0.5608  6.1204  0.7621  9.1525  0.8283  24.587  1.5497 30.106  1.3757 -5.518957      2.072208  
1 1 1 18  -13 9  o 4.3457  2.0919 -0.7733 0.5356  -0.7733 0.5356  ?       ?       4.3457  2.0919 ?       ?      ?              ?         
1 1 1 18  -13 10 o 9.8991  1.6079 0.8278  0.2176  1.3514  0.6603  0.7639  0.2305  11.109  2.9296 8.6896  1.3263 2.418962       3.215846  
1 1 1 18  -13 11 o 19.538  1.0213 0.0000  0.0000  ?       ?       3.8487  0.3991  ?       ?      19.538  1.0213 ?              ?         
1 1 1 18  -13 12 o 17.601  1.0525 0.0000  0.0000  ?       ?       3.1263  0.3705  ?       ?      17.601  1.0525 ?              ?         
1 1 1 18  -13 13 o 11.628  0.9089 0.0000  0.0000  ?       ?       1.3631  0.2114  ?       ?      11.628  0.9089 ?              ?         
1 1 1 18  -13 15 o 17.965  0.8354 3.2866  0.2875  3.2615  0.3582  3.3320  0.4823  17.922  0.9992 18.007  1.3392 -0.8453941E-01 1.670882  
1 1 1 18  -13 16 o 9.0429  0.6171 0.8246  0.1080  0.5689  0.1459  1.1343  0.1606  7.4849  0.9745 10.601  0.7572 -3.116020      1.234116  
1 1 1 18  -13 17 o 7.0346  0.5091 0.0000  0.0000  ?       ?       0.4979  0.0716  ?       ?      7.0346  0.5091 ?              ?         
1 1 1 18  -12 0  o 22.758  1.1505 5.5103  0.4926  4.0951  0.7771  6.4608  0.6368  20.146  1.9286 25.370  1.2551 -5.223759      2.301078  
1 1 1 18  -12 1  o 11.545  1.6610 1.5705  0.2867  1.0653  0.6834  1.6783  0.3158  10.160  3.0894 12.930  1.2212 -2.770891      3.322022  
1 1 1 18  -12 2  o 39.891  1.3007 15.973  1.0259  16.623  1.5874  15.507  1.3445  40.560  1.9568 39.222  1.7140 1.338036       2.601319  
1 1 1 18  -12 3  o 20.802  1.1487 4.6245  0.4389  3.6197  0.7412  5.1672  0.5447  18.921  1.9587 22.684  1.2007 -3.763489      2.297414  
1 1 1 18  -12 4  o 20.754  1.3753 3.6517  0.3800  5.3885  1.1618  3.4435  0.4022  22.985  2.5273 18.523  1.0856 4.461954       2.750574  
1 1 1 18  -12 5  o 17.159  1.6618 2.9263  0.5503  3.2860  0.9278  2.7310  0.6836  17.917  2.5891 16.401  2.0840 1.516495       3.323670  
1 1 1 18  -12 6  o 32.731  1.1266 10.846  0.7310  10.625  1.1036  11.018  0.9757  32.411  1.7025 33.051  1.4761 -0.6406364     2.253297  
1 1 1 18  -12 7  o 5.0439  1.7736 0.0000  0.0000  ?       ?       0.2276  0.2225  ?       ?      5.0439  1.7736 ?              ?         
1 1 1 18  -12 8  o 28.792  1.0362 8.4379  0.5922  7.5915  0.8610  9.1976  0.8157  27.389  1.5717 30.194  1.3508 -2.805099      2.072413  
1 1 1 18  -12 9  o 14.399  1.1795 0.0000  0.0000  ?       ?       2.0904  0.3397  ?       ?      14.399  1.1795 ?              ?         
1 1 1 18  -12 10 o 9.0592  1.3528 0.6046  0.1853  1.3859  0.4917  0.4752  0.2001  11.406  2.2352 6.7120  1.5247 4.694424       2.705673  
1 1 1 18  -12 11 o 14.674  1.5976 2.1941  0.4689  2.1941  0.4689  ?       ?       14.674  1.5976 ?       ?      ?              ?         
1 1 1 18  -12 12 o 13.406  0.9003 1.8589  0.2090  1.7415  0.4100  1.9001  0.2429  13.070  1.5687 13.742  0.8839 -0.6722002     1.800550  
1 1 1 18  -12 13 o 6.5070  0.9161 0.6027  0.1543  -0.4550 0.3096  0.9524  0.1780  3.2945  1.5870 9.7195  0.9158 -6.425019      1.832265  
1 1 1 18  -12 14 o 10.551  1.4135 0.0000  0.0000  ?       ?       1.1392  0.2983  ?       ?      10.551  1.4135 ?              ?         
1 1 1 18  -12 16 o 7.9047  0.5281 0.6642  0.0790  0.4904  0.1226  0.7876  0.1032  6.9590  0.8805 8.8504  0.5833 -1.891405      1.056194  
1 1 1 18  -11 0  o 32.709  1.1465 10.659  0.7320  11.210  1.1836  10.317  0.9316  33.369  1.7734 32.049  1.4534 1.320698       2.292907  
1 1 1 18  -11 1  o 39.238  1.2765 15.536  0.9993  15.116  1.4532  15.912  1.3764  38.723  1.8764 39.754  1.7311 -1.030899      2.552989  
1 1 1 18  -11 2  o 41.172  1.3210 17.096  1.0870  16.248  1.5246  17.973  1.5501  40.127  1.8998 42.217  1.8359 -2.089584      2.641911  
1 1 1 18  -11 3  o 31.140  1.4275 0.0000  0.0000  ?       ?       9.7510  0.8891  ?       ?      31.140  1.4275 ?              ?         
1 1 1 18  -11 4  o 37.667  1.7628 14.032  1.2930  16.249  2.1388  12.755  1.6233  39.892  2.6807 35.443  2.2899 4.448460       3.525654  
1 1 1 18  -11 5  o 27.002  1.2739 0.0000  0.0000  ?       ?       7.3297  0.6880  ?       ?      27.002  1.2739 ?              ?         
1 1 1 18  -11 6  o 40.846  1.3031 16.176  1.0211  19.433  1.7658  14.540  1.2516  43.753  2.0179 37.940  1.6495 5.812744       2.606266  
1 1 1 18  -11 7  o 19.327  0.9757 3.6206  0.3287  4.0658  0.6683  3.4785  0.3776  20.044  1.6670 18.610  1.0145 1.434933       1.951442  
1 1 1 18  -11 8  f 16.354  1.6701 3.1892  0.4174  2.1081  0.8374  3.5466  0.4815  13.950  3.0838 18.759  1.2834 -4.808281      3.340197  
1 1 1 18  -11 9  o 15.345  1.2375 2.0169  0.2476  2.9367  0.7727  1.9116  0.2614  16.898  2.2865 13.793  0.9474 3.105206       2.475036  
1 1 1 18  -11 10 o 11.850  1.2430 1.5257  0.2160  1.3448  0.4966  1.5678  0.2398  11.216  2.2929 12.484  0.9606 -1.267875      2.485965  
1 1 1 18  -11 11 o 7.4417  1.3684 0.0000  0.0000  ?       ?       0.5784  0.1960  ?       ?      7.4417  1.3684 ?              ?         
1 1 1 18  -11 12 f 6.1976  2.1947 0.3533  0.3413  0.3533  0.3413  ?       ?       6.1976  2.1947 ?       ?      ?              ?         
1 1 1 18  -11 13 o 13.162  1.0458 1.7429  0.2637  1.8588  0.4477  1.6813  0.3263  13.457  1.6634 12.868  1.2681 0.5888090      2.091635  
1 1 1 18  -11 14 o 9.4803  0.7884 0.0000  0.0000  ?       ?       0.9050  0.1495  ?       ?      9.4803  0.7884 ?              ?         
1 1 1 18  -11 15 o 3.8018  0.8909 0.1539  0.0809  -0.1081 0.2032  0.2032  0.0881  3.2153  1.4595 4.3883  1.0222 -1.173052      1.781817  
1 1 1 18  -11 16 o 9.3226  0.4747 0.0000  0.0000  ?       ?       0.8723  0.0885  ?       ?      9.3226  0.4747 ?              ?         
1 1 1 18  -10 0  o 46.110  1.4394 21.433  1.3255  21.407  1.9270  21.457  1.8261  46.072  2.0912 46.147  1.9785 -0.7453537E-01 2.878856  
1 1 1 18  -10 1  o 45.548  1.4255 20.870  1.2970  19.658  1.7853  22.225  1.8874  44.150  2.0219 46.946  2.0101 -2.795532      2.851075  
1 1 1 18  -10 2  o 38.991  1.2664 15.341  0.9848  14.915  1.4353  15.721  1.3538  38.467  1.8656 39.516  1.7129 -1.049488      2.532703  
1 1 1 18  -10 3  o 42.488  1.9472 18.052  1.6372  16.015  2.1348  20.960  2.5511  39.651  2.6919 45.324  2.8142 -5.672714      3.894403  
1 1 1 18  -10 4  o 23.985  1.0138 5.6983  0.4542  6.0303  0.8116  5.5469  0.5480  24.462  1.6590 23.507  1.1656 0.9552612      2.027538  
1 1 1 18  -10 5  o 20.624  1.0027 4.3647  0.3788  4.0639  0.6788  4.5007  0.4565  20.071  1.6910 21.177  1.0779 -1.106096      2.005308  
1 1 1 18  -10 6  o 19.712  0.9857 3.8310  0.3460  4.0922  0.6728  3.7370  0.4035  20.130  1.6712 19.294  1.0457 0.8357010      1.971361  
1 1 1 18  -10 7  o 45.299  1.7162 21.028  1.4920  21.066  1.8671  20.960  2.4817  45.508  2.0514 45.091  2.7519 0.4171715      3.432367  
1 1 1 18  -10 8  o 45.440  1.7646 21.212  1.4823  21.380  2.6608  21.136  1.7849  45.319  2.9356 45.560  1.9589 -0.2411461     3.529141  
1 1 1 18  -10 10 o 17.151  0.9625 3.2145  0.3043  2.0491  0.4675  4.0710  0.4008  14.191  1.6472 20.112  0.9963 -5.921434      1.925042  
1 1 1 18  -10 11 o 14.442  0.9936 2.0573  0.2741  1.3241  0.3589  3.0843  0.4247  11.411  1.5725 17.474  1.2152 -6.063585      1.987298  
1 1 1 18  -10 12 o 18.385  0.9070 0.0000  0.0000  ?       ?       3.4024  0.3335  ?       ?      18.385  0.9070 ?              ?         
1 1 1 18  -10 14 o 7.3594  1.0913 0.0000  0.0000  ?       ?       0.5487  0.1606  ?       ?      7.3594  1.0913 ?              ?         
1 1 1 18  -10 15 o 14.609  0.4940 2.1448  0.1441  1.9932  0.1995  2.3105  0.2085  14.068  0.7089 15.149  0.6882 -1.081235      0.9880690 
1 1 1 18  -9  0  o 46.710  1.4523 21.883  1.3534  20.417  1.8389  23.615  1.9992  45.014  2.0426 48.406  2.0651 -3.392296      2.904622  
1 1 1 18  -9  1  o 13.487  1.1989 0.0000  0.0000  ?       ?       1.8241  0.3234  ?       ?      13.487  1.1989 ?              ?         
1 1 1 18  -9  2  o 35.275  1.6540 12.590  1.1636  12.594  1.7112  12.586  1.5869  35.265  2.4262 35.285  2.2487 -0.1980972E-01 3.308047  
1 1 1 18  -9  3  o 39.876  1.5751 15.849  1.1916  15.344  1.4586  16.862  2.0662  39.006  1.8697 40.746  2.5355 -1.739510      3.150293  
1 1 1 18  -9  4  o 13.873  2.0930 1.9475  0.5807  1.9475  0.5807  ?       ?       13.873  2.0930 ?       ?      ?              ?         
1 1 1 18  -9  5  o 42.189  1.3183 17.983  1.1106  18.000  1.6176  17.968  1.5275  42.195  1.9168 42.183  1.8105 0.1247025E-01  2.636678  
1 1 1 18  -9  6  o 7.9800  2.6600 0.6202  0.4978  0.6202  0.4978  ?       ?       7.9800  2.6600 ?       ?      ?              ?         
1 1 1 18  -9  7  o 57.666  2.5624 34.343  2.9171  31.182  3.7758  39.024  4.5946  54.561  3.4601 60.771  3.7803 -6.210266      5.124746  
1 1 1 18  -9  8  o 20.889  1.0294 0.0000  0.0000  ?       ?       4.3853  0.4300  ?       ?      20.889  1.0294 ?              ?         
1 1 1 18  -9  9  o 35.678  1.4508 12.619  0.9067  13.804  1.8153  12.224  1.0466  36.591  2.4805 34.765  1.5053 1.825413       2.901503  
1 1 1 18  -9  10 o 24.086  1.0902 0.0000  0.0000  ?       ?       5.8454  0.5252  ?       ?      24.086  1.0902 ?              ?         
1 1 1 18  -9  11 f 25.261  1.2690 6.4510  0.6411  6.4510  0.6411  ?       ?       25.261  1.2690 ?       ?      ?              ?         
1 1 1 18  -9  12 o 9.5083  1.1844 0.9935  0.2152  0.3228  0.2958  1.7475  0.3136  5.8718  2.0466 13.145  1.1929 -7.272956      2.368872  
1 1 1 18  -9  13 o 4.1468  1.6144 0.1126  0.1927  0.1126  0.1927  ?       ?       4.1468  1.6144 ?       ?      ?              ?         
1 1 1 18  -9  14 o 2.9015  1.2582 0.0000  0.0000  ?       ?       -0.0174 0.1351  ?       ?      2.9015  1.2582 ?              ?         
1 1 1 18  -9  15 o 16.935  0.6510 2.9653  0.2110  2.6697  0.3434  3.1444  0.2674  16.210  1.0594 17.660  0.7570 -1.450628      1.302036  
1 1 1 18  -8  0  o 36.889  1.2085 13.697  0.8884  13.454  1.3067  13.905  1.2115  36.576  1.7863 37.202  1.6283 -0.6262970     2.417078  
1 1 1 18  -8  1  o 43.258  1.3608 18.857  1.1763  18.322  1.6816  19.370  1.6460  42.648  1.9715 43.867  1.8761 -1.218304      2.721518  
1 1 1 18  -8  2  o 37.315  1.7197 14.105  1.2815  13.869  1.8548  14.320  1.7725  37.001  2.5064 37.628  2.3553 -0.6260414     3.439412  
1 1 1 18  -8  3  o 25.133  1.1783 0.0000  0.0000  ?       ?       6.3372  0.5923  ?       ?      25.133  1.1783 ?              ?         
1 1 1 18  -8  4  o 30.111  1.0216 8.8352  0.5919  10.135  1.0096  8.1546  0.7306  31.728  1.5911 28.494  1.2820 3.234592       2.043271  
1 1 1 18  -8  5  o 40.916  1.2788 16.910  1.0459  16.591  1.4953  17.217  1.4634  40.529  1.8447 41.303  1.7715 -0.7735443     2.557601  
1 1 1 18  -8  6  o 40.431  1.8005 16.713  1.4536  16.539  2.1097  16.870  2.0057  40.204  2.6238 40.658  2.4665 -0.4537201     3.601091  
1 1 1 18  -8  7  f 31.030  1.3548 0.0000  0.0000  ?       ?       9.6980  0.8408  ?       ?      31.030  1.3548 ?              ?         
1 1 1 18  -8  8  o 23.684  0.8579 5.6812  0.4017  5.4097  0.6081  5.8913  0.5349  23.166  1.3126 24.203  1.1051 -1.037239      1.715838  
1 1 1 18  -8  9  o 23.890  0.8852 5.7853  0.4191  4.8852  0.5920  6.6891  0.5932  22.003  1.3454 25.778  1.1507 -3.775141      1.770346  
1 1 1 18  -8  10 o 16.887  1.2721 2.8815  0.4297  2.8815  0.4297  ?       ?       16.887  1.2721 ?       ?      ?              ?         
1 1 1 18  -8  11 o 19.307  1.3152 0.0000  0.0000  ?       ?       3.7717  0.5079  ?       ?      19.307  1.3152 ?              ?         
1 1 1 18  -8  12 o 19.240  1.2578 0.0000  0.0000  ?       ?       3.7483  0.4840  ?       ?      19.240  1.2578 ?              ?         
1 1 1 18  -8  13 o 20.111  0.6712 4.0498  0.2689  3.6192  0.3641  4.5665  0.3988  18.941  0.9611 21.281  0.9370 -2.339676      1.342324  
1 1 1 18  -8  14 o 18.587  0.6018 3.4834  0.2228  3.4745  0.3301  3.4909  0.3019  18.558  0.8894 18.615  0.8110 -0.5775833E-01 1.203607  
1 1 1 18  -7  0  o 47.586  1.4684 22.630  1.3911  20.907  1.8621  24.807  2.0928  45.558  2.0436 49.615  2.1090 -4.056602      2.936757  
1 1 1 18  -7  1  o 38.013  1.4871 14.526  1.0398  14.675  1.8895  14.461  1.2453  38.093  2.4801 37.933  1.6415 0.1596260      2.974146  
1 1 1 18  -7  2  o 10.189  1.3855 0.8172  0.3844  -0.6833 0.5252  2.5486  0.5642  4.4640  2.1299 15.914  1.7726 -11.44972      2.771081  
1 1 1 18  -7  3  o 20.708  0.9061 4.0944  0.3454  4.8432  0.6490  3.7983  0.4081  21.952  1.4782 19.464  1.0482 2.487167       1.812119  
1 1 1 18  -7  4  o 44.146  1.3582 19.548  1.1908  20.762  1.8140  18.629  1.5786  45.325  2.0012 42.968  1.8370 2.356270       2.716440  
1 1 1 18  -7  5  o 49.360  1.5044 24.669  1.4835  25.062  2.1573  24.317  2.0432  49.719  2.1695 49.000  2.0849 0.7185478      3.008900  
1 1 1 18  -7  6  o 48.996  2.1532 24.704  2.1031  25.430  3.1190  24.099  2.8480  49.605  3.1439 48.386  2.9429 1.218800       4.306359  
1 1 1 18  -7  7  o 17.786  0.9265 0.0000  0.0000  ?       ?       3.1742  0.3296  ?       ?      17.786  0.9265 ?              ?         
1 1 1 18  -7  8  o 39.669  1.2234 15.956  0.9704  15.548  1.3642  16.374  1.3808  39.152  1.7421 40.186  1.7180 -1.033981      2.446783  
1 1 1 18  -7  9  o 11.672  0.8898 0.0000  0.0000  ?       ?       1.3678  0.2077  ?       ?      11.672  0.8898 ?              ?         
1 1 1 18  -7  10 o 23.579  0.8037 5.5174  0.3691  5.9906  0.6041  5.2355  0.4663  24.354  1.2403 22.804  1.0224 1.550329       1.607388  
1 1 1 18  -7  11 o 8.6011  0.8010 0.7274  0.1267  0.7948  0.2345  0.6996  0.1506  8.8612  1.3234 8.3409  0.9028 0.5203371      1.601998  
1 1 1 18  -7  12 o 7.6494  1.1226 0.5910  0.1717  0.5910  0.1717  ?       ?       7.6494  1.1226 ?       ?      ?              ?         
1 1 1 18  -7  13 o 18.958  0.6368 3.5983  0.2374  3.7512  0.3745  3.4955  0.3071  19.280  0.9711 18.635  0.8239 0.6451740      1.273522  
1 1 1 18  -7  14 o 20.669  0.6460 4.3101  0.2663  4.3650  0.3925  4.2632  0.3626  20.785  0.9441 20.554  0.8820 0.2304115      1.291976  
1 1 1 18  -6  0  o 48.443  1.5222 23.628  1.4722  23.201  2.0155  24.117  2.1557  47.983  2.1003 48.903  2.2040 -0.9196358     3.044477  
1 1 1 18  -6  1  o 56.316  2.4346 32.369  2.7387  33.223  3.9936  31.610  3.7628  56.996  3.5034 55.637  3.3816 1.359070       4.869191  
1 1 1 18  -6  2  o 53.448  1.6254 28.491  1.7216  26.189  2.2570  31.696  2.6624  50.920  2.2162 55.976  2.3782 -5.056046      3.250715  
1 1 1 18  -6  3  o 32.808  1.0645 10.761  0.6916  11.234  1.0644  10.416  0.9098  33.417  1.5926 32.198  1.4129 1.219566       2.129029  
1 1 1 18  -6  4  o 57.146  1.7274 33.164  1.9736  32.458  2.7494  33.914  2.8349  56.522  2.4321 57.769  2.4536 -1.246437      3.454767  
1 1 1 18  -6  5  o 40.670  1.2500 16.678  1.0150  16.957  1.4846  16.434  1.3908  40.979  1.8115 40.361  1.7230 0.6174316      2.500023  
1 1 1 18  -6  6  o 41.820  1.8546 17.822  1.5475  16.596  2.1041  19.266  2.2840  40.264  2.6129 43.375  2.6328 -3.111065      3.709298  
1 1 1 18  -6  7  f 33.048  1.0514 10.994  0.6940  10.293  0.9576  11.770  1.0072  31.938  1.4992 34.157  1.4744 -2.219719      2.102729  
1 1 1 18  -6  8  o 13.406  0.8603 0.0000  0.0000  ?       ?       1.8034  0.2307  ?       ?      13.406  0.8603 ?              ?         
1 1 1 18  -6  9  o 9.8199  0.9021 0.0000  0.0000  ?       ?       0.9685  0.1772  ?       ?      9.8199  0.9021 ?              ?         
1 1 1 18  -6  10 o 20.029  0.7319 4.0507  0.2918  3.5818  0.4115  4.5246  0.4137  18.852  1.0914 21.205  0.9755 -2.352785      1.463852  
1 1 1 18  -6  11 o 6.4459  0.8881 0.4219  0.1066  0.4813  0.1798  0.3897  0.1325  6.7727  1.3749 6.1192  1.1244 0.6534576      1.776157  
1 1 1 18  -6  12 o 14.922  0.7236 0.0000  0.0000  ?       ?       2.2359  0.2160  ?       ?      14.922  0.7236 ?              ?         
1 1 1 18  -6  13 o 23.847  0.9272 5.6742  0.4143  5.4811  0.5008  6.0928  0.7376  23.281  1.0756 24.413  1.5106 -1.132639      1.854385  
1 1 1 18  -6  14 f 4.4556  0.6495 0.2512  0.0539  0.0885  0.0969  0.3241  0.0649  3.2298  1.1669 5.6815  0.5710 -2.451648      1.299089  
1 1 1 18  -5  0  o 95.713  2.9102 94.346  5.5707  94.004  7.8366  94.695  7.9205  95.548  4.1009 95.879  4.1305 -0.3309021     5.820490  
1 1 1 18  -5  1  o 57.878  2.4937 34.283  2.8866  34.062  4.0694  34.506  4.0952  57.691  3.5269 58.065  3.5264 -0.3747559     4.987461  
1 1 1 18  -5  2  o 25.040  1.0349 6.1118  0.5069  5.4676  0.6409  7.1881  0.8284  23.337  1.3731 26.743  1.5488 -3.406525      2.069845  
1 1 1 18  -5  3  o 51.688  1.6028 26.964  1.6538  28.492  2.4312  25.648  2.2562  53.039  2.2919 50.337  2.2411 2.702251       3.205546  
1 1 1 18  -5  4  f 21.531  0.9561 4.6078  0.4094  5.2733  0.6167  4.0835  0.5474  22.906  1.3462 20.156  1.3579 2.749857       1.912100  
1 1 1 18  -5  5  o 64.184  1.9580 42.144  2.5121  41.538  3.4871  42.799  3.6220  63.721  2.7362 64.646  2.8014 -0.9249191     3.915947  
1 1 1 18  -5  6  o 43.884  1.9263 19.779  1.6901  19.540  2.4131  20.008  2.3679  43.607  2.7669 44.162  2.6809 -0.5553284     3.852678  
1 1 1 18  -5  7  o 41.759  1.2731 17.495  1.0534  18.984  1.6270  16.421  1.3821  43.246  1.8811 40.272  1.7160 2.974590       2.546207  
1 1 1 18  -5  8  o 39.262  1.4634 15.704  1.0779  15.813  1.8846  15.651  1.3141  39.226  2.4023 39.299  1.6720 -0.7310104E-01 2.926885  
1 1 1 18  -5  10 o 19.923  0.9096 0.0000  0.0000  ?       ?       3.9911  0.3625  ?       ?      19.923  0.9096 ?              ?         
1 1 1 18  -5  11 o 10.996  0.5491 1.2005  0.1159  1.2650  0.1956  1.1656  0.1438  11.214  0.8723 10.778  0.6673 0.4365625      1.098264  
1 1 1 18  -5  12 o 10.306  0.5314 0.8682  0.0945  1.5055  0.2090  0.7043  0.1060  12.233  0.8541 8.3784  0.6324 3.854176       1.062769  
1 1 1 18  -5  13 o 17.680  0.7531 3.1667  0.2591  3.1855  0.3310  3.1368  0.4164  17.771  0.9313 17.588  1.1837 0.1830235      1.506124  
1 1 1 18  -5  14 o 12.716  0.5984 0.0000  0.0000  ?       ?       1.6245  0.1522  ?       ?      12.716  0.5984 ?              ?         
1 1 1 18  -4  0  o 43.958  1.3860 19.416  1.2156  18.881  1.6541  20.043  1.7925  43.309  1.9096 44.607  2.0092 -1.297382      2.771933  
1 1 1 18  -4  1  o 59.722  2.5686 36.588  3.0679  36.273  4.3155  36.910  4.3623  59.463  3.6287 59.980  3.6364 -0.5169144     5.137233  
1 1 1 18  -4  2  o 57.194  1.7536 33.076  2.0003  32.082  2.7136  34.259  2.9602  56.277  2.4110 58.112  2.5470 -1.835247      3.507148  
1 1 1 18  -4  3  o 22.588  0.9338 5.1247  0.4218  5.2527  0.5988  4.9986  0.5942  22.868  1.3092 22.307  1.3319 0.5616207      1.867581  
1 1 1 18  -4  4  o 55.624  1.6994 31.451  1.8905  31.846  2.6859  31.063  2.6613  55.972  2.3994 55.277  2.4073 0.6947823      3.398808  
1 1 1 18  -4  5  o 29.164  1.0240 8.5627  0.5967  9.0486  0.8502  8.0907  0.8378  29.983  1.4177 28.344  1.4779 1.639431       2.047945  
1 1 1 18  -4  6  o 10.529  2.4743 1.0534  0.5540  0.9827  0.6432  1.2570  1.0908  9.7308  3.0047 11.328  3.9320 -1.596842      4.948678  
1 1 1 18  -4  7  o 34.822  1.1224 12.250  0.7812  12.829  1.1262  11.713  1.0845  35.615  1.5811 34.028  1.5935 1.587132       2.244790  
1 1 1 18  -4  8  o 17.935  0.7629 3.3015  0.2582  3.0263  0.4358  3.4504  0.3205  17.329  1.2575 18.541  0.8643 -1.212118      1.525892  
1 1 1 18  -4  9  o 16.820  0.6230 2.7869  0.2036  3.0745  0.3365  2.6206  0.2558  17.483  0.9622 16.156  0.7916 1.326925       1.246007  
1 1 1 18  -4  10 o 7.3278  0.9576 0.5403  0.1403  0.5403  0.1403  ?       ?       7.3278  0.9576 ?       ?      ?              ?         
1 1 1 18  -4  11 o 8.2888  0.5279 0.6646  0.0816  0.7603  0.1488  0.6234  0.0975  8.6941  0.8556 7.8835  0.6187 0.8105884      1.055826  
1 1 1 18  -4  12 o 6.1859  0.6910 0.4355  0.0736  0.2902  0.1267  0.5095  0.0904  5.2468  1.2277 7.1249  0.6344 -1.878078      1.381915  
1 1 1 18  -4  13 o 14.297  0.5566 2.0056  0.1502  2.2147  0.2653  1.9070  0.1822  14.818  0.8954 13.777  0.6613 1.040977       1.113138  
1 1 1 18  -4  14 f 23.581  0.7610 5.6606  0.3575  5.5467  0.5264  5.7580  0.4870  23.342  1.1276 23.820  1.0222 -0.4780693     1.521964  
1 1 1 18  -3  0  o 66.634  2.0196 44.870  2.6819  47.607  4.0027  42.641  3.6128  68.444  2.9240 64.824  2.7866 3.620094       4.039188  
1 1 1 18  -3  1  o 31.946  1.4413 10.249  0.9187  9.6007  1.2489  11.013  1.3562  30.852  2.0240 33.039  2.0524 -2.186758      2.882557  
1 1 1 18  -3  2  o 9.6230  1.3895 0.9630  0.2643  0.5605  0.3649  1.4070  0.3832  7.4215  2.2575 11.824  1.6205 -4.402899      2.778911  
1 1 1 18  -3  3  o 26.711  0.9877 7.1730  0.5265  7.8051  0.7524  6.5666  0.7370  27.868  1.3500 25.553  1.4421 2.315523       1.975374  
1 1 1 18  -3  4  o 14.222  0.8868 2.0323  0.2522  2.0779  0.3576  1.9871  0.3558  14.381  1.2433 14.063  1.2649 0.3187342      1.773629  
1 1 1 18  -3  5  o 14.946  1.1578 2.2445  0.3461  2.2445  0.3461  ?       ?       14.946  1.1578 ?       ?      ?              ?         
1 1 1 18  -3  6  o 18.697  2.1147 4.1445  0.6943  5.8282  0.9246  1.9677  1.0512  23.960  1.9294 13.434  3.7636 10.52612       4.229310  
1 1 1 18  -3  7  o 21.346  0.7969 4.5812  0.3401  4.7573  0.4873  4.4141  0.4748  21.746  1.1204 20.946  1.1335 0.8005028      1.593780  
1 1 1 18  -3  8  o 24.972  1.1640 6.4762  0.5585  5.7225  0.8947  6.9575  0.7150  23.696  1.8879 26.247  1.3620 -2.550577      2.327942  
1 1 1 18  -3  9  o 8.9946  0.6166 0.8032  0.1101  0.9531  0.1655  0.6841  0.1475  9.7395  0.8496 8.2497  0.8938 1.489799       1.233184  
1 1 1 18  -3  10 o 6.2632  1.0252 0.3953  0.1284  0.3953  0.1284  ?       ?       6.2632  1.0252 ?       ?      ?              ?         
1 1 1 18  -3  11 o 18.133  0.6318 3.2629  0.2272  2.7462  0.3032  3.9241  0.3430  16.516  0.9179 19.750  0.8683 -3.233793      1.263577  
1 1 1 18  -3  12 o 24.646  0.9687 5.9456  0.4458  5.5504  0.5337  6.8577  0.8108  23.412  1.1399 25.880  1.5665 -2.468210      1.937361  
1 1 1 18  -3  13 o 23.926  0.7627 5.6519  0.3548  6.4519  0.5884  5.1947  0.4448  25.193  1.1677 22.660  0.9815 2.533236       1.525430  
1 1 1 18  -3  14 o 18.025  0.6420 3.2400  0.2290  2.6589  0.3052  3.9886  0.3464  16.195  0.9422 19.855  0.8723 -3.659618      1.283985  
1 1 1 18  -2  0  o 27.337  0.9874 7.5035  0.5396  7.7813  0.7663  7.2302  0.7601  27.841  1.3762 26.834  1.4163 1.007156       1.974800  
1 1 1 18  -2  1  o 14.427  1.0562 2.0547  0.2932  2.2283  0.4950  1.9607  0.3640  14.880  1.6632 13.975  1.3024 0.9047346      2.112452  
1 1 1 18  -2  2  o 27.568  1.2535 7.4947  0.6818  6.6874  0.8802  8.7052  1.0779  25.761  1.7084 29.374  1.8347 -3.613321      2.506947  
1 1 1 18  -2  3  o 22.494  0.8718 5.0828  0.3912  5.0933  0.5350  5.0707  0.5735  22.522  1.1878 22.465  1.2765 0.5728531E-01  1.743632  
1 1 1 18  -2  4  o 49.906  1.5288 25.278  1.5256  25.819  2.1850  24.763  2.1312  50.426  2.1665 49.387  2.1577 1.038776       3.057674  
1 1 1 18  -2  5  o 12.728  0.8556 1.5208  0.2056  0.9505  0.2591  2.4884  0.3376  9.7165  1.3335 15.740  1.0723 -6.023734      1.711121  
1 1 1 18  -2  6  o 15.800  3.1472 0.0000  0.0000  ?       ?       2.6890  0.9593  ?       ?      15.800  3.1472 ?              ?         
1 1 1 18  -2  7  o 14.646  2.0267 2.3046  0.5345  2.3574  0.6403  2.1832  0.9706  15.191  2.1077 14.101  3.4622 1.089487       4.053312  
1 1 1 18  -2  8  o 26.796  1.2256 7.2472  0.6568  7.2472  0.6568  ?       ?       26.796  1.2256 ?       ?      ?              ?         
1 1 1 18  -2  9  o 17.221  0.9178 2.9823  0.3161  2.9823  0.3161  ?       ?       17.221  0.9178 ?       ?      ?              ?         
1 1 1 18  -2  10 f 16.251  0.6676 2.6044  0.2138  2.3575  0.2751  2.9805  0.3396  15.305  0.8989 17.197  0.9874 -1.892477      1.335260  
1 1 1 18  -2  11 o 15.417  0.6408 2.3577  0.1954  2.1642  0.2545  2.6356  0.3050  14.662  0.8680 16.171  0.9430 -1.508753      1.281668  
1 1 1 18  -2  12 o 17.494  0.7835 3.0906  0.2729  3.1844  0.4083  3.0150  0.3668  17.724  1.1519 17.263  1.0623 0.4604836      1.566919  
1 1 1 18  -2  13 o 25.366  0.8086 6.5428  0.4084  6.6028  0.6078  6.4933  0.5515  25.452  1.1940 25.280  1.0907 0.1724758      1.617194  
1 1 1 18  -2  14 o 13.021  1.0182 1.7551  0.2248  1.7459  0.4601  1.7580  0.2577  12.885  1.7854 13.157  0.9793 -0.2721014     2.036344  
1 1 1 18  -1  0  o 27.022  0.9467 7.3267  0.5111  7.2204  0.7044  7.4448  0.7427  26.817  1.3133 27.226  1.3640 -0.4092598     1.893453  
1 1 1 18  -1  1  o 22.104  0.8684 4.8879  0.3829  4.6816  0.5191  5.1341  0.5670  21.596  1.2018 22.612  1.2538 -1.015999      1.736769  
1 1 1 18  -1  2  o 36.839  1.5895 13.471  1.1514  15.369  1.8427  12.255  1.4748  38.894  2.3689 34.785  2.1199 4.108593       3.178927  
1 1 1 18  -1  3  o 47.255  1.7890 21.819  1.5150  20.692  1.7641  24.986  2.9569  45.218  1.9507 49.292  2.9994 -4.073654      3.577907  
1 1 1 18  -1  4  o 28.824  0.9629 8.3535  0.5546  8.8595  0.7990  7.8831  0.7704  29.667  1.3466 27.980  1.3767 1.686647       1.925787  
1 1 1 18  -1  5  o 23.904  0.8675 5.7443  0.4141  6.2092  0.5957  5.3097  0.5760  24.842  1.1990 22.966  1.2540 1.876289       1.734951  
1 1 1 18  -1  6  o 19.782  1.0039 3.9323  0.3972  3.9323  0.3972  ?       ?       19.782  1.0039 ?       ?      ?              ?         
1 1 1 18  -1  7  o 22.674  1.5948 5.4016  0.7052  6.0477  0.9399  4.5696  1.0666  24.342  1.9306 21.005  2.5388 3.336933       3.189500  
1 1 1 18  -1  8  o 38.186  1.1945 14.848  0.9121  15.277  1.3062  14.439  1.2741  38.727  1.6864 37.646  1.6922 1.080261       2.389035  
1 1 1 18  -1  9  o 15.465  0.6497 2.4047  0.2007  2.3752  0.2767  2.4374  0.2917  15.367  0.9002 15.563  0.9371 -0.1960669     1.299456  
1 1 1 18  -1  10 o 21.658  1.0845 4.7345  0.4698  4.7345  0.4698  ?       ?       21.658  1.0845 ?       ?      ?              ?         
1 1 1 18  -1  11 o 8.3338  0.7743 0.0000  0.0000  ?       ?       0.6986  0.1291  ?       ?      8.3338  0.7743 ?              ?         
1 1 1 18  -1  12 o 15.735  0.8819 0.0000  0.0000  ?       ?       2.4989  0.2775  ?       ?      15.735  0.8819 ?              ?         
1 1 1 18  -1  13 o 11.687  0.7153 1.3848  0.1586  1.3947  0.2714  1.3796  0.1954  11.690  1.1608 11.683  0.8362 0.6809235E-02  1.430622  
1 1 1 18  -1  14 o 13.148  0.6401 1.7896  0.1548  1.6519  0.2744  1.8540  0.1876  12.732  1.0775 13.563  0.6914 -0.8307400     1.280281  
1 1 1 18  -1  15 o 8.8738  1.1001 0.8684  0.1175  0.8181  0.3528  0.8747  0.1246  8.4458  2.0959 9.3017  0.6695 -0.8559875     2.200264  
1 1 1 18  0   0  o 47.003  1.4440 22.224  1.3530  23.694  2.0154  21.017  1.8254  48.401  2.0820 45.605  2.0014 2.796219       2.887930  
1 1 1 18  0   1  o 42.050  1.2995 17.853  1.0927  17.868  1.5314  17.838  1.5596  42.072  1.8200 42.029  1.8554 0.4261017E-01  2.598993  
1 1 1 18  0   2  o 12.961  1.0824 1.6861  0.2806  1.6861  0.2806  ?       ?       12.961  1.0824 ?       ?      ?              ?         
1 1 1 18  0   3  o 39.084  1.6730 15.572  1.3072  15.281  1.8169  15.886  1.8822  38.711  2.3467 39.458  2.3851 -0.7464447     3.346031  
1 1 1 18  0   4  o 49.183  1.5295 24.349  1.4933  27.175  2.2892  22.256  1.9702  51.612  2.2177 46.753  2.1070 4.859348       3.059051  
1 1 1 18  0   5  o 29.429  0.9590 8.7300  0.5642  9.0410  0.8104  8.4374  0.7860  29.938  1.3535 28.921  1.3590 1.017683       1.917990  
1 1 1 18  0   6  o 4.3193  0.9571 0.1815  0.0930  0.2352  0.1374  0.1360  0.1263  4.7710  1.3683 3.8676  1.3385 0.9034367      1.914105  
1 1 1 18  0   7  o 40.348  1.5328 16.598  1.1637  17.289  2.0379  16.264  1.4175  40.770  2.4993 39.926  1.7752 0.8435974      3.065601  
1 1 1 18  0   8  o 33.832  1.6583 11.700  1.1139  13.627  1.6959  10.238  1.4772  36.249  2.3392 31.415  2.3511 4.834383       3.316559  
1 1 1 18  0   9  o 24.130  0.8265 5.7328  0.3931  6.8515  0.6235  4.9944  0.5065  26.026  1.1977 22.233  1.1391 3.793423       1.652933  
1 1 1 18  0   10 o 15.463  0.6468 2.3833  0.1990  2.1297  0.2658  2.7064  0.3000  14.538  0.9142 16.388  0.9153 -1.850641      1.293668  
1 1 1 18  0   11 o 7.0129  0.8354 0.0000  0.0000  ?       ?       0.4954  0.1172  ?       ?      7.0129  0.8354 ?              ?         
1 1 1 18  0   12 o 14.149  0.9706 2.0278  0.2747  2.0278  0.2747  ?       ?       14.149  0.9706 ?       ?      ?              ?         
1 1 1 18  0   13 o 18.358  0.8552 3.3397  0.2927  3.7572  0.5310  3.1575  0.3508  19.087  1.3911 17.629  0.9951 1.458267       1.710330  
1 1 1 18  0   14 o 5.0845  1.9032 0.2238  0.2608  0.2238  0.2608  ?       ?       5.0845  1.9032 ?       ?      ?              ?         
1 1 1 18  0   15 o 12.763  0.9689 1.5877  0.2105  1.9589  0.4498  1.4837  0.2382  13.503  1.6655 12.024  0.9904 1.479333       1.937731  
1 1 1 18  0   16 o 6.4068  0.7772 0.0000  0.0000  ?       ?       0.4172  0.0996  ?       ?      6.4068  0.7772 ?              ?         
1 1 1 18  1   0  o 37.265  1.1715 13.995  0.8727  13.922  1.2146  14.073  1.2548  37.168  1.6340 37.361  1.6793 -0.1933975     2.343044  
1 1 1 18  1   1  f 28.535  0.9585 8.1830  0.5468  8.5436  0.7852  7.8435  0.7618  29.146  1.3470 27.924  1.3641 1.221722       1.917084  
1 1 1 18  1   2  o 33.981  1.0962 11.635  0.7436  11.466  1.0175  11.828  1.0894  33.724  1.5085 34.237  1.5910 -0.5121384     2.192400  
1 1 1 18  1   3  o 65.666  2.0083 44.342  2.6292  46.876  3.9107  42.251  3.5518  67.323  2.9045 64.008  2.7745 3.314102       4.016658  
1 1 1 18  1   4  o 11.048  0.7353 1.2251  0.1616  1.0625  0.2236  1.4030  0.2339  10.279  1.0878 11.818  0.9896 -1.538273      1.470575  
1 1 1 18  1   5  o 30.828  1.1594 9.5856  0.6807  9.4842  0.8408  9.7782  1.1594  30.654  1.3715 31.003  1.8698 -0.3488922     2.318819  
1 1 1 18  1   6  o 30.938  0.9886 9.6895  0.6116  9.7949  0.8610  9.5822  0.8689  31.111  1.3838 30.764  1.4122 0.3472290      1.977136  
1 1 1 18  1   7  o 39.531  1.5437 16.188  1.1550  15.902  1.9694  16.337  1.4260  39.062  2.5208 40.000  1.7825 -0.9384003     3.087383  
1 1 1 18  1   8  o 22.733  0.7862 5.2174  0.3574  5.1654  0.5000  5.2718  0.5111  22.619  1.1053 22.848  1.1184 -0.2291393     1.572470  
1 1 1 18  1   9  o 12.819  2.0860 1.7031  0.5348  1.7031  0.5348  ?       ?       12.819  2.0860 ?       ?      ?              ?         
1 1 1 18  1   10 o 4.4813  1.5709 0.1837  0.1745  0.1837  0.1745  ?       ?       4.4813  1.5709 ?       ?      ?              ?         
1 1 1 18  1   12 o 14.453  0.7231 2.0792  0.2050  1.5763  0.2711  2.7498  0.3131  12.439  1.0898 16.466  0.9507 -4.026566      1.446162  
1 1 1 18  1   14 o 10.112  1.0612 0.6745  0.1655  2.0452  0.4315  0.4379  0.1793  13.886  1.5536 6.3369  1.4459 7.549253       2.122302  
1 1 1 18  1   15 o 9.1767  1.0940 0.0000  0.0000  ?       ?       0.8710  0.2008  ?       ?      9.1767  1.0940 ?              ?         
1 1 1 18  1   16 o 16.840  0.7794 0.0000  0.0000  ?       ?       2.8915  0.2625  ?       ?      16.840  0.7794 ?              ?         
1 1 1 18  2   0  o 33.252  1.0678 11.141  0.7099  11.167  0.9928  11.114  1.0155  33.295  1.4910 33.210  1.5289 0.8459091E-01  2.135591  
1 1 1 18  2   1  o 20.371  0.7962 4.1376  0.3223  3.9122  0.4274  4.4344  0.4905  19.737  1.0829 21.005  1.1676 -1.268610      1.592445  
1 1 1 18  2   2  o 44.299  1.3660 19.596  1.1967  22.127  1.8710  17.844  1.5567  46.653  2.0053 41.945  1.8556 4.708195       2.732095  
1 1 1 18  2   3  o 24.293  0.8506 5.9414  0.4123  5.9367  0.5645  5.9468  0.6037  24.288  1.1621 24.298  1.2423 -0.9719849E-02 1.701116  
1 1 1 18  2   4  o 9.3724  0.6286 0.8737  0.1170  0.9489  0.1787  0.8173  0.1548  9.7210  0.9192 9.0239  0.8575 0.6970978      1.257122  
1 1 1 18  2   5  o 7.5154  0.6685 0.5392  0.0977  0.7037  0.1629  0.4467  0.1221  8.3642  0.9737 6.6665  0.9161 1.697702       1.336949  
1 1 1 18  2   6  o 39.548  1.4805 16.091  1.1105  16.089  1.3704  16.095  1.8951  39.723  1.7249 39.372  2.4067 0.3503456      2.960982  
1 1 1 18  2   7  o 23.144  0.8045 5.3166  0.3670  4.9016  0.4734  5.9418  0.5810  22.043  1.0738 24.244  1.1982 -2.200832      1.609016  
1 1 1 18  2   8  o 15.628  0.9116 2.4586  0.2849  2.4586  0.2849  ?       ?       15.628  0.9116 ?       ?      ?              ?         
1 1 1 18  2   9  f 10.718  0.8245 0.0000  0.0000  ?       ?       1.1564  0.1767  ?       ?      10.718  0.8245 ?              ?         
1 1 1 18  2   10 o 18.661  1.4200 3.4252  0.5073  2.9286  0.6180  4.4510  0.8883  16.782  1.8413 20.540  2.1623 -3.758333      2.840010  
1 1 1 18  2   11 o 2.2625  1.0610 0.0000  0.0000  ?       ?       -0.1231 0.1217  ?       ?      2.2625  1.0610 ?              ?         
1 1 1 18  2   12 o 15.994  0.9863 0.0000  0.0000  ?       ?       2.5984  0.3155  ?       ?      15.994  0.9863 ?              ?         
1 1 1 18  2   13 o 8.4169  1.0923 0.8520  0.1650  0.4912  0.2723  1.0611  0.2073  6.6488  1.9330 10.185  1.0177 -3.536350      2.184552  
1 1 1 18  2   14 o 13.668  0.9969 0.0000  0.0000  ?       ?       1.9214  0.2725  ?       ?      13.668  0.9969 ?              ?         
1 1 1 18  2   15 o 5.3603  1.6973 0.0000  0.0000  ?       ?       0.3118  0.2036  ?       ?      5.3603  1.6973 ?              ?         
1 1 1 18  2   16 o 15.171  1.0111 0.0000  0.0000  ?       ?       2.3806  0.3068  ?       ?      15.171  1.0111 ?              ?         
1 1 1 18  3   0  o 10.942  1.0490 1.2024  0.2296  1.2024  0.2296  ?       ?       10.942  1.0490 ?       ?      ?              ?         
1 1 1 18  3   1  o 39.188  1.2324 15.530  0.9650  16.314  1.4012  14.823  1.3309  40.126  1.7460 38.250  1.7397 1.875771       2.464776  
1 1 1 18  3   2  o 45.165  1.3890 20.767  1.2544  21.217  1.7934  20.337  1.7553  45.643  1.9645 44.687  1.9641 0.9563408      2.777939  
1 1 1 18  3   3  o 26.381  0.8703 7.0054  0.4590  7.2669  0.6616  6.7627  0.6373  26.855  1.2318 25.907  1.2299 0.9480038      1.740698  
1 1 1 18  3   4  o 13.391  0.6044 1.7964  0.1616  1.9164  0.2357  1.6898  0.2221  13.812  0.8531 12.970  0.8563 0.8424358      1.208762  
1 1 1 18  3   5  o 30.109  1.3604 9.1764  0.8192  9.1764  0.8192  ?       ?       30.109  1.3604 ?       ?      ?              ?         
1 1 1 18  3   6  o 17.344  1.1403 3.0375  0.3956  3.0375  0.3956  ?       ?       17.344  1.1403 ?       ?      ?              ?         
1 1 1 18  3   7  o 16.258  0.7581 2.6108  0.2410  2.9294  0.3924  2.4179  0.3053  17.026  1.1524 15.490  0.9854 1.536009       1.516272  
1 1 1 18  3   8  o 28.376  1.2863 8.1804  0.7300  8.1804  0.7300  ?       ?       28.376  1.2863 ?       ?      ?              ?         
1 1 1 18  3   9  o 29.894  0.9698 9.1171  0.5791  8.9893  0.7959  9.2609  0.8440  29.686  1.3406 30.103  1.4019 -0.4175205     1.939689  
1 1 1 18  3   11 f 11.407  1.5754 1.4334  0.2585  1.4367  0.2817  1.4159  0.6513  11.851  1.1884 10.963  2.9182 0.8885098      3.150856  
1 1 1 18  3   12 o 4.4834  1.3702 -0.0757 0.1530  0.3274  0.4380  -0.1317 0.1633  6.2506  2.4339 2.7162  1.2593 3.534405       2.740357  
1 1 1 18  3   13 o 4.5623  1.2519 0.1232  0.1455  0.2927  0.2929  0.0677  0.1677  5.4982  2.0243 3.6264  1.4734 1.871744       2.503750  
1 1 1 18  3   14 o 6.2413  1.2195 0.4728  0.1791  0.0808  0.3121  0.6651  0.2186  4.6515  1.9610 7.8312  1.4503 -3.179782      2.439013  
1 1 1 18  3   15 o 10.752  1.5487 1.2489  0.3330  1.2489  0.3330  ?       ?       10.752  1.5487 ?       ?      ?              ?         
1 1 1 18  3   16 o 8.6564  1.2070 0.9836  0.1979  0.4209  0.3247  1.3159  0.2495  6.0939  2.1425 11.219  1.1121 -5.125015      2.413990  
1 1 1 18  4   0  o 6.2668  0.9375 0.3992  0.1198  0.1851  0.1623  0.6559  0.1776  4.4575  1.5186 8.0761  1.0997 -3.618554      1.874994  
1 1 1 18  4   1  f 26.349  0.8662 6.9915  0.4562  6.9534  0.6341  7.0325  0.6570  26.277  1.2065 26.421  1.2433 -0.1434040     1.732451  
1 1 1 18  4   2  o 10.761  0.8126 0.0000  0.0000  ?       ?       1.1620  0.1749  ?       ?      10.761  0.8126 ?              ?         
1 1 1 18  4   3  o 38.211  1.1827 14.858  0.9036  14.734  1.2619  14.988  1.2946  38.053  1.6581 38.369  1.6871 -0.3152847     2.365462  
1 1 1 18  4   4  o 30.534  0.9825 9.4271  0.5995  9.9188  0.8676  8.9778  0.8294  31.296  1.3861 29.772  1.3928 1.523264       1.965020  
1 1 1 18  4   5  o 21.223  0.7636 4.5043  0.3219  4.2239  0.4264  4.8759  0.4909  20.468  1.0416 21.978  1.1168 -1.509607      1.527191  
1 1 1 18  4   6  o 21.069  1.0977 0.0000  0.0000  ?       ?       4.4814  0.4625  ?       ?      21.069  1.0977 ?              ?         
1 1 1 18  4   7  o 9.5361  0.8045 0.0000  0.0000  ?       ?       0.9150  0.1534  ?       ?      9.5361  0.8045 ?              ?         
1 1 1 18  4   8  o 19.509  1.2979 3.8758  0.5064  3.8758  0.5064  ?       ?       19.509  1.2979 ?       ?      ?              ?         
1 1 1 18  4   9  o 16.639  0.7433 2.8109  0.2470  2.8212  0.3402  2.7995  0.3591  16.678  1.0198 16.600  1.0816 0.7850838E-01  1.486572  
1 1 1 18  4   10 o 6.1778  1.0653 0.4233  0.1235  0.3309  0.2375  0.4575  0.1446  5.6543  1.8375 6.7014  1.0786 -1.047165      2.130660  
1 1 1 18  4   11 o 9.0113  0.8983 0.7257  0.1481  1.1355  0.2909  0.5822  0.1721  10.479  1.3879 7.5438  1.1409 2.934990       1.796635  
1 1 1 18  4   12 o 14.254  0.7907 2.0004  0.2191  2.5284  0.3664  1.7063  0.2734  15.629  1.1721 12.878  1.0616 2.750896       1.581461  
1 1 1 18  4   13 o 9.7961  1.8975 1.1628  0.3711  1.0674  0.4625  1.3352  0.6217  9.4007  2.4395 10.191  2.9070 -0.7907686     3.794934  
1 1 1 18  4   14 o 6.7934  2.1206 0.5394  0.3192  0.5394  0.3192  ?       ?       6.7934  2.1206 ?       ?      ?              ?         
1 1 1 18  4   15 o 3.4029  1.5358 0.0000  0.0000  ?       ?       -0.0778 0.2217  ?       ?      3.4029  1.5358 ?              ?         
1 1 1 18  4   16 o 5.5042  1.4917 0.2927  0.1886  0.2456  0.4886  0.3009  0.2044  5.7936  2.4486 5.2148  1.7045 0.5787811      2.983462  
1 1 1 18  5   0  o 25.862  1.3784 6.7238  0.7009  6.3438  0.9012  7.3054  1.1150  24.984  1.8035 26.739  2.0849 -1.755016      2.756702  
1 1 1 18  5   1  o 23.544  1.1811 0.0000  0.0000  ?       ?       5.5888  0.5561  ?       ?      23.544  1.1811 ?              ?         
1 1 1 18  5   2  o 39.642  1.2253 15.987  0.9695  15.496  1.3222  16.559  1.4258  39.001  1.6950 40.282  1.7698 -1.281548      2.450568  
1 1 1 18  5   3  o 43.760  1.3637 19.418  1.1853  21.414  1.8107  17.922  1.5679  45.676  1.9821 41.844  1.8735 3.832489       2.727453  
1 1 1 18  5   4  o 16.903  0.6738 2.8770  0.2278  2.9414  0.3246  2.8145  0.3196  17.090  0.9497 16.717  0.9561 0.3735161      1.347608  
1 1 1 18  5   5  o 8.8584  0.8387 0.0000  0.0000  ?       ?       0.7891  0.1486  ?       ?      8.8584  0.8387 ?              ?         
1 1 1 18  5   6  o 25.537  0.8826 6.6226  0.4497  6.6717  0.6165  6.5668  0.6575  25.652  1.2016 25.422  1.2932 0.2299576      1.765258  
1 1 1 18  5   7  o 16.084  0.9010 0.0000  0.0000  ?       ?       2.6099  0.2898  ?       ?      16.084  0.9010 ?              ?         
1 1 1 18  5   8  o 21.240  1.1014 0.0000  0.0000  ?       ?       4.5856  0.4679  ?       ?      21.240  1.1014 ?              ?         
1 1 1 18  5   9  o 3.0992  0.9846 -0.1944 0.1173  0.0926  0.2263  -0.2996 0.1371  4.2407  1.7162 1.9576  0.9655 2.283068       1.969111  
1 1 1 18  5   10 o 10.002  0.9621 1.0034  0.1739  1.1005  0.3312  0.9665  0.2043  10.264  1.6134 9.7398  1.0487 0.5238647      1.924250  
1 1 1 18  5   11 o 7.4819  1.1877 0.6390  0.1685  0.5145  0.2931  0.7005  0.2060  6.7549  2.0170 8.2089  1.2546 -1.454020      2.375344  
1 1 1 18  5   12 o 6.2645  0.9716 -0.0190 0.1716  1.1225  0.3217  -0.4732 0.2029  10.230  1.5721 2.2987  1.1422 7.931516       1.943256  
1 1 1 18  5   14 o 4.4802  1.5013 -0.3898 0.3509  -0.3968 0.4472  -0.3787 0.5662  4.1663  1.9795 4.7941  2.2577 -0.6277442     3.002562  
1 1 1 18  5   15 o 4.7991  1.1584 0.0713  0.2009  -0.8243 0.3482  0.5183  0.2460  2.9217  1.4578 6.6766  1.8007 -3.754899      2.316875  
1 1 1 18  5   16 o 3.5261  1.7702 -1.2618 0.5453  -1.2618 0.5453  ?       ?       3.5261  1.7702 ?       ?      ?              ?         
1 1 1 18  6   0  o 36.672  1.1579 13.679  0.8490  13.592  1.1845  13.771  1.2175  36.559  1.6200 36.786  1.6548 -0.2266731     2.315751  
1 1 1 18  6   1  o 37.670  1.7667 14.755  1.3301  15.490  1.9218  14.078  1.8427  38.574  2.4910 36.766  2.5060 1.808701       3.533413  
1 1 1 18  6   2  o 31.390  1.5088 10.159  0.9447  9.9880  1.2852  10.359  1.3933  31.136  2.0639 31.645  2.2015 -0.5091476     3.017635  
1 1 1 18  6   3  f 26.829  0.8784 7.2483  0.4690  6.9205  0.6273  7.6639  0.7063  26.156  1.1991 27.502  1.2841 -1.346033      1.756879  
1 1 1 18  6   4  o 19.263  0.6983 3.7058  0.2671  4.0261  0.4083  3.4661  0.3532  19.978  1.0218 18.547  0.9521 1.430990       1.396589  
1 1 1 18  6   5  o 27.821  0.9076 7.8438  0.5041  7.5503  0.6878  8.1845  0.7409  27.268  1.2612 28.374  1.3056 -1.106621      1.815275  
1 1 1 18  6   6  o 23.031  0.8059 5.3367  0.3689  5.0024  0.4895  5.7758  0.5611  22.215  1.1018 23.848  1.1763 -1.632954      1.611719  
1 1 1 18  6   7  o 13.782  0.6776 1.8800  0.1842  2.1867  0.2919  1.6770  0.2374  14.688  0.9935 12.875  0.9218 1.813158       1.355300  
1 1 1 18  6   8  o 8.1973  1.4958 0.7158  0.2361  0.7158  0.2361  ?       ?       8.1973  1.4958 ?       ?      ?              ?         
1 1 1 18  6   9  o 3.9181  1.7141 -0.0334 0.2550  -0.0334 0.2550  ?       ?       3.9181  1.7141 ?       ?      ?              ?         
1 1 1 18  6   10 o 2.9585  1.4472 -0.5075 0.2862  -0.5075 0.2862  ?       ?       2.9585  1.4472 ?       ?      ?              ?         
1 1 1 18  6   11 o 6.0907  1.5646 0.0000  0.0000  ?       ?       0.4123  0.1916  ?       ?      6.0907  1.5646 ?              ?         
1 1 1 18  6   12 o 6.7461  1.1594 0.5778  0.2210  -0.5069 0.4319  0.9625  0.2572  3.9310  1.8889 9.5612  1.3450 -5.630117      2.318845  
1 1 1 18  6   14 o 2.4474  1.2241 0.0000  0.0000  ?       ?       -0.6874 0.2582  ?       ?      2.4474  1.2241 ?              ?         
1 1 1 18  6   15 o 7.4320  1.7146 0.0000  0.0000  ?       ?       0.6429  0.2498  ?       ?      7.4320  1.7146 ?              ?         
1 1 1 18  7   0  o 21.249  1.0867 4.5519  0.4618  4.5519  0.4618  ?       ?       21.249  1.0867 ?       ?      ?              ?         
1 1 1 18  7   1  o 18.132  0.7048 3.2730  0.2535  3.0148  0.3335  3.6262  0.3901  17.300  0.9639 18.964  1.0285 -1.663681      1.409616  
1 1 1 18  7   2  o 16.871  0.6908 2.8682  0.2331  2.8199  0.3301  2.9161  0.3291  16.728  0.9868 17.014  0.9670 -0.2854996     1.381630  
1 1 1 18  7   3  o 8.0970  1.1272 0.6633  0.1825  0.6633  0.1825  ?       ?       8.0970  1.1272 ?       ?      ?              ?         
1 1 1 18  7   4  o 9.6400  1.9311 1.0135  0.3667  1.0109  0.4350  1.0198  0.6816  9.6250  2.2900 9.6551  3.1102 -0.3008366E-01 3.862259  
1 1 1 18  7   5  o 14.273  2.3701 0.0000  0.0000  ?       ?       2.1735  0.6766  ?       ?      14.273  2.3701 ?              ?         
1 1 1 18  7   6  o 15.192  0.6868 2.3243  0.2077  2.0370  0.2826  2.6618  0.3064  14.172  0.9971 16.212  0.9448 -2.039834      1.373651  
1 1 1 18  7   7  o 5.3078  1.7918 0.2817  0.2259  0.2817  0.2259  ?       ?       5.3078  1.7918 ?       ?      ?              ?         
1 1 1 18  7   8  o 9.7644  0.9371 1.0628  0.1645  0.7405  0.2585  1.2821  0.2132  8.2936  1.6162 11.235  0.9490 -2.941764      1.874224  
1 1 1 18  7   9  o 4.6779  1.8923 0.1353  0.2750  0.1353  0.2750  ?       ?       4.6779  1.8923 ?       ?      ?              ?         
1 1 1 18  7   10 o 14.333  1.0055 0.0000  0.0000  ?       ?       2.1157  0.2882  ?       ?      14.333  1.0055 ?              ?         
1 1 1 18  7   11 o 19.046  0.8178 3.7838  0.3099  3.5393  0.4518  4.0010  0.4258  18.419  1.2264 19.674  1.0821 -1.255035      1.635520  
1 1 1 18  7   12 o 10.287  1.0899 1.1665  0.2044  1.1111  0.3487  1.1956  0.2523  9.8866  1.8325 10.687  1.1805 -0.8009090     2.179838  
1 1 1 18  7   13 o 3.8388  1.2029 -0.0648 0.1932  -0.3592 0.3233  0.0986  0.2409  3.4488  1.6516 4.2287  1.7492 -0.7799213     2.405723  
1 1 1 18  7   14 o 5.5508  1.3941 0.2424  0.2723  -1.1376 0.5732  0.6447  0.3095  3.8135  1.8983 7.2881  2.0421 -3.474631      2.788135  
1 1 1 18  7   15 f 5.1731  2.1411 0.2019  0.3613  0.2019  0.3613  ?       ?       5.1731  2.1411 ?       ?      ?              ?         
1 1 1 18  8   0  o 14.586  0.6788 2.1125  0.1960  1.9415  0.2560  2.3550  0.3047  13.887  0.9216 15.286  0.9967 -1.398999      1.357501  
1 1 1 18  8   1  o 15.160  1.0080 2.3184  0.3056  2.3184  0.3056  ?       ?       15.160  1.0080 ?       ?      ?              ?         
1 1 1 18  8   2  f 2.8700  1.3456 -0.1959 0.1953  -0.1959 0.1953  ?       ?       2.8700  1.3456 ?       ?      ?              ?         
1 1 1 18  8   3  o 3.0671  1.2704 0.0000  0.0000  ?       ?       0.0267  0.1273  ?       ?      3.0671  1.2704 ?              ?         
1 1 1 18  8   4  o 13.977  0.6632 1.8915  0.1805  2.3588  0.3002  1.6267  0.2260  15.264  0.9833 12.690  0.8903 2.574120       1.326433  
1 1 1 18  8   5  o 14.953  0.6795 2.2195  0.2004  2.5580  0.3170  1.9941  0.2587  15.874  0.9986 14.031  0.9218 1.843264       1.359019  
1 1 1 18  8   6  o 18.781  0.7227 3.5814  0.2711  3.6873  0.3956  3.4877  0.3723  19.037  1.0390 18.525  1.0047 0.5118656      1.445321  
1 1 1 18  8   7  o 8.5149  1.5429 0.4361  0.3409  -0.3227 0.4243  1.8193  0.5728  4.3141  2.0115 12.716  2.3401 -8.401605      3.085737  
1 1 1 18  8   8  o 8.8143  1.8944 0.9250  0.3522  0.8657  0.4381  1.0335  0.5923  8.5280  2.4427 9.1006  2.8962 -0.5725594     3.788761  
1 1 1 18  8   9  o 7.1568  1.5738 0.0000  0.0000  ?       ?       0.5681  0.2192  ?       ?      7.1568  1.5738 ?              ?         
1 1 1 18  8   10 o 16.446  1.0285 0.0000  0.0000  ?       ?       2.7880  0.3383  ?       ?      16.446  1.0285 ?              ?         
1 1 1 18  8   11 o 12.096  1.1119 0.0000  0.0000  ?       ?       1.5236  0.2690  ?       ?      12.096  1.1119 ?              ?         
1 1 1 18  8   12 o 5.1798  1.2658 -0.0466 0.1978  0.7104  0.3438  -0.4212 0.2418  7.6468  2.1556 2.7128  1.3277 4.934010       2.531663  
1 1 1 18  8   13 o 5.5872  1.4121 0.3470  0.2051  0.1984  0.3373  0.4342  0.2582  5.0841  2.0817 6.0904  1.9087 -1.006237      2.824258  
1 1 1 18  8   15 o 3.5212  1.6175 0.0000  0.0000  ?       ?       -0.1133 0.2618  ?       ?      3.5212  1.6175 ?              ?         
1 1 1 18  9   0  o 13.890  0.9220 0.0000  0.0000  ?       ?       1.9452  0.2561  ?       ?      13.890  0.9220 ?              ?         
1 1 1 18  9   1  o 17.963  0.7884 3.2578  0.2767  3.3167  0.4431  3.2202  0.3542  18.072  1.2259 17.855  0.9918 0.2176781      1.576858  
1 1 1 18  9   2  o 7.2691  0.9886 0.6306  0.1366  0.2537  0.2119  0.8988  0.1787  5.1089  1.7353 9.4292  0.9476 -4.320278      1.977153  
1 1 1 18  9   3  o 4.4193  1.4067 0.0000  0.0000  ?       ?       0.1981  0.1397  ?       ?      4.4193  1.4067 ?              ?         
1 1 1 18  9   4  o 5.0911  0.9106 0.2807  0.1331  -0.3318 0.2507  0.5211  0.1571  3.0319  1.4526 7.1504  1.0987 -4.118546      1.821287  
1 1 1 18  9   5  o 13.106  0.6851 1.7283  0.1761  1.8229  0.2808  1.6671  0.2261  13.382  1.0493 12.830  0.8811 0.5514631      1.370140  
1 1 1 18  9   6  o 9.8546  1.3957 1.0099  0.2751  1.0099  0.2751  ?       ?       9.8546  1.3957 ?       ?      ?              ?         
1 1 1 18  9   7  o 13.797  0.9846 0.0000  0.0000  ?       ?       1.9512  0.2717  ?       ?      13.797  0.9846 ?              ?         
1 1 1 18  9   8  o 6.4208  1.2638 0.4605  0.1615  0.4628  0.2848  0.4594  0.1961  6.3986  2.0042 6.4431  1.5402 -0.4448557E-01 2.527633  
1 1 1 18  9   9  o 5.7798  1.7414 0.0000  0.0000  ?       ?       0.3721  0.2178  ?       ?      5.7798  1.7414 ?              ?         
1 1 1 18  9   10 o 14.227  1.6818 2.3426  0.4470  4.4244  0.7036  0.9335  0.5789  20.024  1.7569 8.4314  2.8684 11.59208       3.363662  
1 1 1 18  9   11 f 3.7644  1.3178 -0.9974 0.3734  -0.7016 0.4940  -1.3917 0.5704  3.9273  1.9167 3.6015  1.8091 0.3258331      2.635642  
1 1 1 18  9   12 o 5.1839  1.4116 0.2599  0.2087  0.1548  0.3383  0.3245  0.2652  4.9225  2.0567 5.4453  1.9341 -0.5227962     2.823263  
1 1 1 18  9   14 o 11.071  1.8362 1.4404  0.4066  1.4404  0.4066  ?       ?       11.071  1.8362 ?       ?      ?              ?         
1 1 1 18  10  0  o 27.289  0.8979 7.5880  0.4896  7.4919  0.6768  7.6934  0.7092  27.117  1.2479 27.461  1.2912 -0.3443432     1.795702  
1 1 1 18  10  1  o 21.094  0.7490 4.5108  0.3156  4.3753  0.4339  4.6630  0.4600  20.763  1.0449 21.426  1.0734 -0.6631622     1.498021  
1 1 1 18  10  3  o 12.155  0.7221 1.4600  0.1702  1.6728  0.2845  1.3413  0.2124  12.807  1.1106 11.502  0.9231 1.304175       1.444138  
1 1 1 18  10  4  o 4.2802  1.4386 0.0000  0.0000  ?       ?       0.1800  0.1456  ?       ?      4.2802  1.4386 ?              ?         
1 1 1 18  10  5  o 12.096  0.9969 1.6917  0.2098  1.0295  0.3275  2.1529  0.2733  9.6721  1.7578 14.519  0.9412 -4.847381      1.993891  
1 1 1 18  10  6  o 6.6597  1.3648 0.5018  0.1852  0.4839  0.3288  0.5101  0.2242  6.5589  2.1616 6.7604  1.6666 -0.2015104     2.729535  
1 1 1 18  10  7  o 3.4626  1.1071 -0.1050 0.1665  -0.3271 0.2849  0.0103  0.2052  3.2807  1.5661 3.6446  1.5652 -0.3639071     2.214205  
1 1 1 18  10  8  o 4.5537  1.9348 0.0739  0.3078  0.0739  0.3078  ?       ?       4.5537  1.9348 ?       ?      ?              ?         
1 1 1 18  10  9  o 11.344  0.9462 1.1661  0.1984  2.0387  0.3748  0.8266  0.2338  13.855  1.3527 8.8335  1.3233 5.021793       1.892302  
1 1 1 18  10  11 o 3.5904  1.1802 -0.2283 0.2153  -0.6546 0.3709  -0.0116 0.2644  3.2642  1.6077 3.9167  1.7282 -0.6524966     2.360372  
1 1 1 18  10  13 o 6.1902  2.6250 0.0000  0.0000  ?       ?       0.4187  0.5646  ?       ?      6.1902  2.6250 ?              ?         
1 1 1 18  11  0  f 14.078  0.9373 0.0000  0.0000  ?       ?       2.0093  0.2639  ?       ?      14.078  0.9373 ?              ?         
1 1 1 18  11  1  o 12.147  1.0921 1.5041  0.2653  1.5041  0.2653  ?       ?       12.147  1.0921 ?       ?      ?              ?         
1 1 1 18  11  3  o 4.2343  1.1761 0.1269  0.1390  0.0953  0.2493  0.1411  0.1674  4.3720  1.7898 4.0966  1.5263 0.2754235      2.352212  
1 1 1 18  11  4  o 11.830  1.0077 0.0000  0.0000  ?       ?       1.4361  0.2384  ?       ?      11.830  1.0077 ?              ?         
1 1 1 18  11  5  o 6.6939  0.9920 0.5428  0.1650  -0.1027 0.2592  0.9829  0.2140  3.6454  1.6521 9.7424  1.0984 -6.097019      1.983917  
1 1 1 18  11  6  o 7.5615  1.4482 0.0000  0.0000  ?       ?       0.6217  0.2112  ?       ?      7.5615  1.4482 ?              ?         
1 1 1 18  11  7  o 5.7317  1.6889 0.0000  0.0000  ?       ?       0.3688  0.2066  ?       ?      5.7317  1.6889 ?              ?         
1 1 1 18  11  8  o 7.1275  2.1294 0.6064  0.3266  0.6064  0.3266  ?       ?       7.1275  2.1294 ?       ?      ?              ?         
1 1 1 18  11  9  o 7.0948  2.5967 0.6203  0.4812  0.6203  0.4812  ?       ?       7.0948  2.5967 ?       ?      ?              ?         
1 1 1 18  11  10 o 6.1937  1.3319 0.4170  0.2601  -0.6301 0.4774  0.8592  0.3102  3.8826  1.8930 8.5048  1.8742 -4.622260      2.663815  
1 1 1 18  11  11 o 4.7127  1.3520 -0.2479 0.2503  0.5463  0.3805  -0.8536 0.3323  6.6560  2.3213 2.7693  1.3866 3.886644       2.703954  
1 1 1 18  11  12 f 5.1418  1.4191 0.0344  0.2325  0.6608  0.3957  -0.2959 0.2873  7.0261  2.3715 3.2575  1.5593 3.768619       2.838206  
1 1 1 18  12  0  o 2.4818  1.2273 -0.4989 0.2252  -0.4989 0.2252  ?       ?       2.4818  1.2273 ?       ?      ?              ?         
1 1 1 18  12  1  f 6.1973  1.8198 0.4207  0.2402  0.4207  0.2402  ?       ?       6.1973  1.8198 ?       ?      ?              ?         
1 1 1 18  12  3  o 9.8922  1.2217 1.2937  0.2044  0.5965  0.3539  1.6426  0.2504  7.1464  2.2335 12.638  0.9906 -5.491529      2.443302  
1 1 1 18  12  5  o 4.8909  1.9699 0.1719  0.2962  0.1719  0.2962  ?       ?       4.8909  1.9699 ?       ?      ?              ?         
1 1 1 18  12  6  o 4.0777  1.8186 -0.0540 0.3024  -0.0540 0.3024  ?       ?       4.0777  1.8186 ?       ?      ?              ?         
1 1 1 18  12  7  o 12.538  1.3827 1.6822  0.3467  1.6822  0.3467  ?       ?       12.538  1.3827 ?       ?      ?              ?         
1 1 1 18  12  8  o 4.7390  1.1988 0.0793  0.2047  -0.7411 0.3580  0.4776  0.2494  3.0811  1.5290 6.3969  1.8467 -3.315777      2.397575  
1 1 1 18  12  9  o 5.5971  1.4443 0.3160  0.2033  0.5263  0.3496  0.2085  0.2500  6.4775  2.2282 4.7166  1.8382 1.760935       2.888598  
1 1 1 18  12  10 o 6.3823  1.5296 0.5007  0.2250  0.4986  0.3971  0.5017  0.2731  6.3532  2.3541 6.4115  1.9536 -0.5829906E-01 3.059150  
1 1 1 18  13  0  o 12.538  0.7519 1.6424  0.1852  1.4412  0.2778  1.8033  0.2484  11.796  1.1774 13.280  0.9354 -1.483525      1.503765  
1 1 1 18  13  1  o 4.0530  1.7248 0.0394  0.2453  0.0394  0.2453  ?       ?       4.0530  1.7248 ?       ?      ?              ?         
1 1 1 18  13  2  o 9.5307  1.7722 1.1344  0.3742  1.6216  0.5096  0.5643  0.5512  11.831  2.2350 7.2302  2.7510 4.600997       3.544466  
1 1 1 18  13  3  f 7.6809  1.5428 0.5966  0.3459  1.3594  0.4568  -0.4293 0.5297  10.774  2.1960 4.5874  2.1676 6.187033       3.085596  
1 1 1 18  13  4  o 15.021  1.5233 2.0922  0.3985  1.2441  0.4639  4.4801  0.7784  10.112  2.3386 19.930  1.9528 -9.818392      3.046694  
1 1 1 18  13  5  o 7.5422  1.5629 0.3769  0.2255  1.4062  0.5318  0.1512  0.2490  10.551  2.5454 4.5329  1.8142 6.018473       3.125825  
1 1 1 18  13  6  o 11.432  1.2328 0.0000  0.0000  ?       ?       1.3821  0.2819  ?       ?      11.432  1.2328 ?              ?         
1 1 1 18  13  7  o 3.1279  1.0774 -0.3953 0.1994  -0.4562 0.3530  -0.3667 0.2417  3.4516  1.6694 2.8042  1.3625 0.6473532      2.154815  
1 1 1 18  13  9  o 8.7275  1.6670 0.0000  0.0000  ?       ?       0.8926  0.2806  ?       ?      8.7275  1.6670 ?              ?         
1 1 1 18  13  10 o 12.627  1.0808 1.8250  0.2600  1.6637  0.4229  1.9230  0.3296  11.926  1.7729 13.328  1.2365 -1.401745      2.161517  
1 1 1 18  14  0  o 13.507  0.8171 1.9109  0.2180  1.6575  0.3182  2.1351  0.2993  12.609  1.2616 14.406  1.0388 -1.796859      1.634214  
1 1 1 18  14  1  o 2.8252  1.3171 0.0000  0.0000  ?       ?       -0.1483 0.1818  ?       ?      2.8252  1.3171 ?              ?         
1 1 1 18  14  2  o 6.0210  2.3206 0.3639  0.3961  0.3639  0.3961  ?       ?       6.0210  2.3206 ?       ?      ?              ?         
1 1 1 18  14  3  o 17.103  1.0721 0.0000  0.0000  ?       ?       3.0408  0.3667  ?       ?      17.103  1.0721 ?              ?         
1 1 1 18  14  4  o 9.3422  1.6469 0.6033  0.2940  0.1965  0.3266  2.3429  0.6753  5.0641  2.0566 13.620  2.5728 -8.556172      3.293772  
1 1 1 18  14  5  o 3.9154  1.1843 -0.0847 0.1965  -0.6166 0.3294  0.2092  0.2448  3.0576  1.5058 4.7733  1.8284 -1.715788      2.368680  
1 1 1 18  14  6  o 3.5051  1.1729 -0.2554 0.1961  -0.0687 0.3512  -0.3399 0.2364  4.2183  1.9158 2.7918  1.3536 1.426516       2.345710  
1 1 1 18  14  7  o 3.9550  1.2670 -0.4111 0.2245  0.2651  0.3757  -0.7865 0.2799  5.4323  2.2059 2.4776  1.2471 2.954742       2.534040  
1 1 1 18  14  8  f 7.0787  2.3079 0.6640  0.3748  0.6640  0.3748  ?       ?       7.0787  2.3079 ?       ?      ?              ?         
1 1 1 18  15  0  o 5.9709  2.1538 0.3852  0.3301  0.3852  0.3301  ?       ?       5.9709  2.1538 ?       ?      ?              ?         
1 1 1 18  15  1  o 4.1147  1.2725 -0.0868 0.1766  0.2305  0.3536  -0.1921 0.2038  5.3378  2.1513 2.8917  1.3596 2.446049       2.544925  
1 1 1 18  15  2  o 13.859  1.1093 2.1501  0.2948  1.5393  0.4244  2.7197  0.4098  11.709  1.8121 16.008  1.2801 -4.299217      2.218642  
1 1 1 18  15  3  o 3.1992  1.5282 0.0000  0.0000  ?       ?       -0.2979 0.2725  ?       ?      3.1992  1.5282 ?              ?         
1 1 1 18  15  4  o 5.3541  1.4399 0.2927  0.2212  0.1374  0.3394  0.4073  0.2916  4.8177  2.0386 5.8905  2.0341 -1.072807      2.879842  
1 1 1 18  15  5  o 10.214  1.2158 1.1544  0.2406  1.3853  0.3769  0.9956  0.3126  11.125  1.6938 9.3034  1.7446 1.821750       2.431554  
1 1 1 18  15  6  o 4.2077  1.3258 -0.0708 0.2268  0.2076  0.3586  -0.2565 0.2928  5.0457  2.1133 3.3697  1.6013 1.675940       2.651504  
1 1 1 18  15  7  o 7.4917  1.0455 0.1482  0.2316  1.7356  0.4000  -0.6525 0.2841  12.336  1.6213 2.6473  1.3203 9.688768       2.090910  
1 1 1 18  16  1  o 7.3756  1.0626 0.7394  0.2166  -0.4522 0.3838  1.2960  0.2623  3.6640  1.7654 11.087  1.1830 -7.423287      2.125154  
1 1 1 18  16  2  o 4.6684  1.3237 0.1846  0.1824  0.0835  0.3364  0.2267  0.2171  4.6146  1.9932 4.7221  1.7425 -0.1075311     2.647486  
1 1 1 18  16  3  o 5.2951  1.5983 0.1808  0.2843  0.2116  0.3390  0.1079  0.5220  5.1212  2.0902 5.4690  2.4187 -0.3477755     3.196691  
1 1 1 18  16  4  o 6.7936  1.2221 0.6172  0.2098  0.0197  0.3634  0.9162  0.2570  4.4794  1.9957 9.1077  1.4110 -4.628240      2.444161  
1 1 1 18  16  5  f 5.1316  1.8816 0.0000  0.0000  ?       ?       0.2916  0.2528  ?       ?      5.1316  1.8816 ?              ?         
1 1 1 18  17  0  o 11.813  1.1832 0.0000  0.0000  ?       ?       1.4895  0.2795  ?       ?      11.813  1.1832 ?              ?         
1 1 1 18  17  1  o 5.7870  1.7877 0.0000  0.0000  ?       ?       0.3870  0.2276  ?       ?      5.7870  1.7877 ?              ?         
1 1 1 18  18  0  o 8.0918  1.3671 0.9734  0.2281  0.3506  0.4705  1.1648  0.2608  5.8165  2.4276 10.367  1.2580 -4.550537      2.734169  
1 1 1 19  -30 0  o 3.1917  1.5573 0.0000  0.0000  ?       ?       -0.4674 0.3252  ?       ?      3.1917  1.5573 ?              ?         
1 1 1 19  -30 1  o 6.7228  1.2317 0.4688  0.2337  -0.2216 0.3359  1.1167  0.3254  3.7204  1.7482 9.7252  1.7356 -6.004835      2.463462  
1 1 1 19  -30 2  o 16.762  0.9350 3.0565  0.3124  2.7342  0.4267  3.4286  0.4585  15.783  1.3518 17.742  1.2921 -1.959053      1.870001  
1 1 1 19  -30 3  o 5.0635  2.0004 0.0000  0.0000  ?       ?       0.2582  0.2989  ?       ?      5.0635  2.0004 ?              ?         
1 1 1 19  -30 4  o 5.5447  1.6294 0.2891  0.3195  0.4967  0.3410  -1.2086 0.9157  6.2488  2.1955 4.8405  2.4081 1.408245       3.258720  
1 1 1 19  -30 5  o 6.5865  2.0491 0.0000  0.0000  ?       ?       0.5479  0.2984  ?       ?      6.5865  2.0491 ?              ?         
1 1 1 19  -30 6  o 4.1519  1.7769 0.0000  0.0000  ?       ?       0.0735  0.2629  ?       ?      4.1519  1.7769 ?              ?         
1 1 1 19  -30 7  o 3.3204  1.5664 0.0000  0.0000  ?       ?       -0.2253 0.2748  ?       ?      3.3204  1.5664 ?              ?         
1 1 1 19  -29 0  f 14.548  2.1152 2.6708  0.4288  2.5212  0.4620  3.6007  1.1521  15.059  1.5342 14.037  3.9424 1.021605       4.230353  
1 1 1 19  -29 1  o 5.2689  1.7293 0.0595  0.3131  0.1064  0.3310  -0.3399 0.9657  4.6529  1.9926 5.8849  2.8270 -1.231970      3.458639  
1 1 1 19  -29 2  o 12.250  1.0135 1.6257  0.2467  1.9001  0.3708  1.4080  0.3304  13.187  1.4060 11.314  1.4601 1.873083       2.026935  
1 1 1 19  -29 3  f 8.1811  1.9827 0.8193  0.3215  0.8193  0.3215  ?       ?       8.1811  1.9827 ?       ?      ?              ?         
1 1 1 19  -29 4  o 7.3213  2.0488 0.6680  0.3117  0.6680  0.3117  ?       ?       7.3213  2.0488 ?       ?      ?              ?         
1 1 1 19  -29 5  o 5.8066  2.1224 0.3893  0.3214  0.3893  0.3214  ?       ?       5.8066  2.1224 ?       ?      ?              ?         
1 1 1 19  -29 6  o 5.9983  1.5361 0.4231  0.2603  -0.0817 0.5248  0.5877  0.2997  5.0447  2.3058 6.9518  2.0300 -1.907183      3.072108  
1 1 1 19  -29 7  o 9.8301  1.2368 1.1960  0.2880  -0.0647 0.4082  2.4468  0.4065  4.5783  2.0741 15.082  1.3477 -10.50353      2.473549  
1 1 1 19  -29 8  o 3.9585  1.7495 0.0000  0.0000  ?       ?       -0.0020 0.2725  ?       ?      3.9585  1.7495 ?              ?         
1 1 1 19  -29 9  o 15.239  0.9253 2.5305  0.2817  2.3870  0.3893  2.6882  0.4082  14.778  1.3172 15.700  1.2998 -0.9221630     1.850540  
1 1 1 19  -29 10 o 12.894  1.2922 1.8067  0.3333  1.8067  0.3333  ?       ?       12.894  1.2922 ?       ?      ?              ?         
1 1 1 19  -28 0  o 6.0389  1.3002 0.2895  0.2284  -0.2569 0.3228  0.8370  0.3231  3.6529  1.7157 8.4249  1.9541 -4.771955      2.600400  
1 1 1 19  -28 1  o 5.9779  1.4548 0.4027  0.2180  0.2537  0.3222  0.5284  0.2960  5.2852  2.0805 6.6706  2.0340 -1.385444      2.909585  
1 1 1 19  -28 2  o 11.956  1.5433 1.5920  0.3117  1.9427  0.6382  1.4821  0.3572  12.243  2.6802 11.669  1.5307 0.5733681      3.086504  
1 1 1 19  -28 4  o 3.0005  1.4725 -0.5260 0.3017  -0.5260 0.3017  ?       ?       3.0005  1.4725 ?       ?      ?              ?         
1 1 1 19  -28 6  o 2.7514  1.3565 0.0000  0.0000  ?       ?       -0.5315 0.2699  ?       ?      2.7514  1.3565 ?              ?         
1 1 1 19  -28 7  o 4.1830  1.2733 0.0403  0.1950  -0.0512 0.2946  0.1116  0.2602  3.9903  1.7869 4.3757  1.8143 -0.3853369     2.546547  
1 1 1 19  -28 9  o 13.739  1.2084 2.0188  0.3321  2.0188  0.3321  ?       ?       13.739  1.2084 ?       ?      ?              ?         
1 1 1 19  -28 10 o 15.798  0.8548 2.6396  0.2697  2.5155  0.3698  2.7805  0.3942  15.409  1.2001 16.187  1.2175 -0.7779627     1.709552  
1 1 1 19  -28 11 o 8.8180  1.2891 0.9228  0.2073  0.9092  0.3734  0.9288  0.2492  8.4123  2.1959 9.2237  1.3508 -0.8113356     2.578126  
1 1 1 19  -28 12 o 5.9328  1.8788 0.2466  0.3658  0.2029  0.4006  0.4658  0.8971  5.1805  2.2046 6.6851  3.0429 -1.504618      3.757599  
1 1 1 19  -28 13 o 6.0353  1.8186 0.3595  0.2692  0.3615  0.2801  0.3352  0.9754  5.5381  1.9855 6.5326  3.0474 -0.9945598     3.637119  
1 1 1 19  -27 0  o 9.0605  1.4192 1.2513  0.3485  -0.6975 0.7130  1.8629  0.3994  4.9711  2.3980 13.150  1.5188 -8.178893      2.838495  
1 1 1 19  -27 1  o 3.1553  1.0842 -0.5173 0.2206  -0.7385 0.3119  -0.2959 0.3121  2.7921  1.3913 3.5186  1.6631 -0.7264900     2.168307  
1 1 1 19  -27 2  o 15.206  1.2317 2.4296  0.3746  2.4296  0.3746  ?       ?       15.206  1.2317 ?       ?      ?              ?         
1 1 1 19  -27 3  o 5.6002  2.0660 0.3219  0.3052  0.3219  0.3052  ?       ?       5.6002  2.0660 ?       ?      ?              ?         
1 1 1 19  -27 4  o 9.0085  1.2442 0.9161  0.2181  0.6156  0.3015  1.2459  0.3158  7.2375  2.0115 10.780  1.4649 -3.542114      2.488383  
1 1 1 19  -27 6  o 9.6238  1.5487 0.0000  0.0000  ?       ?       1.0050  0.2981  ?       ?      9.6238  1.5487 ?              ?         
1 1 1 19  -27 7  o 3.4161  1.6019 -0.2220 0.2773  -0.2220 0.2773  ?       ?       3.4161  1.6019 ?       ?      ?              ?         
1 1 1 19  -27 8  o 5.1717  1.4293 0.2193  0.2088  0.3595  0.3451  0.1383  0.2623  5.8234  2.1871 4.5201  1.8407 1.303322       2.858572  
1 1 1 19  -27 9  o 7.2023  3.2535 0.0000  0.0000  ?       ?       0.3997  0.9972  ?       ?      7.2023  3.2535 ?              ?         
1 1 1 19  -27 11 o 3.3595  1.5764 -0.2036 0.2702  -0.2036 0.2702  ?       ?       3.3595  1.5764 ?       ?      ?              ?         
1 1 1 19  -27 13 o 6.7677  1.1269 0.5977  0.1743  0.1424  0.2847  0.8708  0.2205  4.5417  1.8914 8.9937  1.2259 -4.452046      2.253895  
1 1 1 19  -27 14 o 2.6210  0.9373 -0.6807 0.1912  -0.7115 0.3539  -0.6680 0.2272  3.0404  1.5104 2.2016  1.1103 0.8388236      1.874609  
1 1 1 19  -26 5  o 11.847  1.1926 1.4575  0.2655  2.1557  0.4282  1.0210  0.3385  14.195  1.5081 9.4983  1.8479 4.697206       2.385198  
1 1 1 19  -26 6  o 8.2861  2.0628 0.7098  0.2896  0.6670  0.3026  1.1739  0.9964  7.5583  1.9788 9.0139  3.6201 -1.455550      4.125670  
1 1 1 19  -26 7  o 15.903  0.8691 2.6381  0.2753  2.4480  0.3696  2.8750  0.4126  15.276  1.2099 16.530  1.2481 -1.253721      1.738226  
1 1 1 19  -26 8  o 7.4987  1.7674 0.0000  0.0000  ?       ?       0.6423  0.2610  ?       ?      7.4987  1.7674 ?              ?         
1 1 1 19  -26 9  o 2.9182  1.4020 0.0000  0.0000  ?       ?       -0.3034 0.2377  ?       ?      2.9182  1.4020 ?              ?         
1 1 1 19  -26 11 o 13.697  1.1069 2.0763  0.2830  1.9653  0.4864  2.1331  0.3480  13.190  1.8439 14.204  1.2252 -1.014565      2.213817  
1 1 1 19  -26 12 o 7.0331  1.8533 0.5828  0.2644  0.5828  0.2644  ?       ?       7.0331  1.8533 ?       ?      ?              ?         
1 1 1 19  -26 14 o 9.6039  1.4217 1.0010  0.2731  1.0010  0.2731  ?       ?       9.6039  1.4217 ?       ?      ?              ?         
1 1 1 19  -26 15 o 3.5501  1.0690 -0.2105 0.1568  0.2596  0.2436  -0.5431 0.2049  4.9259  1.8400 2.1744  1.0888 2.751473       2.138036  
1 1 1 19  -26 16 o 7.3283  1.0575 0.6218  0.1509  0.5213  0.2254  0.7035  0.2032  6.6059  1.6973 8.0506  1.2619 -1.444765      2.115007  
1 1 1 19  -25 1  o 14.731  0.9545 2.2854  0.2794  2.5374  0.3915  2.0241  0.3987  15.608  1.2542 13.853  1.4391 1.755129       1.908937  
1 1 1 19  -25 2  o 16.953  0.9925 3.0241  0.3354  2.7084  0.4675  3.3587  0.4813  16.007  1.4604 17.899  1.3445 -1.892353      1.985093  
1 1 1 19  -25 3  o 20.171  2.7478 0.0000  0.0000  ?       ?       4.9174  1.1085  ?       ?      20.171  2.7478 ?              ?         
1 1 1 19  -25 4  o 7.0373  2.0522 0.0000  0.0000  ?       ?       0.5719  0.3065  ?       ?      7.0373  2.0522 ?              ?         
1 1 1 19  -25 5  o 14.302  1.2734 0.0000  0.0000  ?       ?       2.1431  0.3642  ?       ?      14.302  1.2734 ?              ?         
1 1 1 19  -25 6  o 2.9879  1.4569 0.0000  0.0000  ?       ?       -0.4693 0.2831  ?       ?      2.9879  1.4569 ?              ?         
1 1 1 19  -25 8  o 9.9447  1.3267 1.4477  0.3256  -0.3307 0.5579  2.3663  0.4010  4.8963  2.2917 14.993  1.3372 -10.09670      2.653306  
1 1 1 19  -25 9  o 6.8597  1.2419 0.6071  0.2428  -0.5638 0.4968  0.9743  0.2782  4.1755  2.0111 9.5439  1.4576 -5.368474      2.483785  
1 1 1 19  -25 10 o 9.1344  1.7021 1.2294  0.2838  1.3339  0.2995  0.3105  0.8883  11.219  1.3350 7.0497  3.1316 4.169494       3.404299  
1 1 1 19  -25 11 o 6.9839  1.2402 0.5700  0.1756  0.4348  0.2606  0.6825  0.2378  6.1511  1.9153 7.8167  1.5762 -1.665603      2.480466  
1 1 1 19  -25 12 o 3.2966  1.0737 -0.1353 0.1640  -0.1592 0.2448  -0.1158 0.2210  3.3292  1.5428 3.2640  1.4937 0.6515288E-01  2.147380  
1 1 1 19  -25 13 o 8.5365  1.1094 0.8190  0.1813  0.5256  0.2508  1.1401  0.2624  6.7103  1.8222 10.363  1.2660 -3.652511      2.218805  
1 1 1 19  -25 14 f 7.2999  1.1021 0.6491  0.1642  0.3034  0.2455  0.9292  0.2209  5.2480  1.8610 9.3518  1.1813 -4.103839      2.204218  
1 1 1 19  -25 16 o 7.9207  1.2510 0.7635  0.1811  0.6910  0.3384  0.7926  0.2144  7.2911  2.1652 8.5503  1.2538 -1.259145      2.501986  
1 1 1 19  -25 17 o 5.4214  2.5978 0.0000  0.0000  ?       ?       -0.2896 0.8029  ?       ?      5.4214  2.5978 ?              ?         
1 1 1 19  -24 0  o 20.014  1.7084 4.7966  0.5945  5.6338  0.7489  3.3691  0.9778  23.181  1.6152 16.846  3.0108 6.335072       3.416731  
1 1 1 19  -24 1  o 16.827  1.3720 0.0000  0.0000  ?       ?       2.9310  0.4617  ?       ?      16.827  1.3720 ?              ?         
1 1 1 19  -24 2  o 14.728  1.2796 0.0000  0.0000  ?       ?       2.2378  0.3769  ?       ?      14.728  1.2796 ?              ?         
1 1 1 19  -24 3  o 4.5967  1.3569 0.0742  0.2083  0.0251  0.2843  0.1310  0.3061  4.3215  1.8486 4.8718  1.9869 -0.5503354     2.713869  
1 1 1 19  -24 4  o 21.581  1.2638 4.8247  0.5455  4.8247  0.5455  ?       ?       21.581  1.2638 ?       ?      ?              ?         
1 1 1 19  -24 5  o 9.6775  1.7590 1.0763  0.2985  1.1666  0.6488  1.0520  0.3362  9.5982  3.0288 9.7567  1.7896 -0.1585007     3.517975  
1 1 1 19  -24 6  o 12.218  1.5633 1.6467  0.3105  1.7999  0.6595  1.6031  0.3519  12.092  2.7828 12.344  1.4255 -0.2512712     3.126658  
1 1 1 19  -24 7  o 14.188  1.2480 2.0986  0.3541  2.0986  0.3541  ?       ?       14.188  1.2480 ?       ?      ?              ?         
1 1 1 19  -24 9  o 9.7407  1.4859 0.0000  0.0000  ?       ?       1.0052  0.2895  ?       ?      9.7407  1.4859 ?              ?         
1 1 1 19  -24 10 o 8.4258  1.1339 0.7828  0.1956  1.4628  0.2913  0.2240  0.2641  11.838  1.2303 5.0132  1.9051 6.825254       2.267787  
1 1 1 19  -24 11 o 4.9381  1.8923 0.2183  0.2623  0.2183  0.2623  ?       ?       4.9381  1.8923 ?       ?      ?              ?         
1 1 1 19  -24 12 o 7.0965  1.0877 0.4832  0.1712  1.0655  0.2743  0.1120  0.2190  10.011  1.3700 4.1816  1.6898 5.829869       2.175452  
1 1 1 19  -24 13 o 14.694  1.1101 0.0000  0.0000  ?       ?       2.2562  0.3262  ?       ?      14.694  1.1101 ?              ?         
1 1 1 19  -24 14 o 5.8780  1.8746 -0.0862 0.2705  -0.1946 0.2841  0.9617  0.8834  3.5299  1.6459 8.2261  3.3685 -4.696170      3.749158  
1 1 1 19  -24 15 o 8.1830  1.6740 0.9035  0.2352  0.9389  0.2452  0.4963  0.8318  9.3566  1.3105 7.0095  3.0808 2.347055       3.347914  
1 1 1 19  -24 16 o 6.1823  1.5632 0.0000  0.0000  ?       ?       0.4374  0.1935  ?       ?      6.1823  1.5632 ?              ?         
1 1 1 19  -24 17 o 2.6873  0.9021 -0.2428 0.1408  -0.6897 0.2569  -0.0512 0.1683  2.3993  1.2073 2.9753  1.3407 -0.5759971     1.804135  
1 1 1 19  -24 18 o 7.5327  1.0062 0.6248  0.1421  0.7239  0.2354  0.5680  0.1781  7.9275  1.5398 7.1379  1.2956 0.7895708      2.012333  
1 1 1 19  -23 0  o 26.215  1.0333 7.0554  0.5367  6.7360  0.7058  7.4933  0.8264  25.564  1.3805 26.866  1.5380 -1.302267      2.066679  
1 1 1 19  -23 1  o 23.926  0.9528 5.8521  0.4527  5.5717  0.5998  6.2230  0.6900  23.295  1.2875 24.558  1.4048 -1.263100      1.905571  
1 1 1 19  -23 2  o 15.664  1.2571 0.0000  0.0000  ?       ?       2.5163  0.3938  ?       ?      15.664  1.2571 ?              ?         
1 1 1 19  -23 3  o 12.519  1.7894 2.1153  0.3729  1.0948  0.7652  2.4333  0.4271  9.6778  3.2977 15.361  1.3903 -5.682692      3.578829  
1 1 1 19  -23 4  o 22.329  0.9095 5.1184  0.4057  5.4614  0.5794  4.7887  0.5681  23.077  1.2555 21.582  1.3162 1.494587       1.818915  
1 1 1 19  -23 5  o 15.500  0.8887 2.3812  0.2704  2.0242  0.3449  2.9512  0.4358  14.052  1.2271 16.947  1.2858 -2.894910      1.777372  
1 1 1 19  -23 6  o 15.631  1.2428 0.0000  0.0000  ?       ?       2.5117  0.3885  ?       ?      15.631  1.2428 ?              ?         
1 1 1 19  -23 7  o 10.746  0.9983 1.1939  0.2125  0.9852  0.2879  1.4438  0.3150  9.6997  1.4841 11.793  1.3356 -2.093063      1.996633  
1 1 1 19  -23 8  o 12.434  1.2504 0.0000  0.0000  ?       ?       1.6066  0.3110  ?       ?      12.434  1.2504 ?              ?         
1 1 1 19  -23 10 o 14.212  0.8827 2.0722  0.2464  1.9105  0.3153  2.3260  0.3950  13.555  1.1629 14.869  1.3282 -1.314910      1.765392  
1 1 1 19  -23 11 o 6.6791  1.1573 0.5307  0.1865  0.0324  0.3021  0.8376  0.2371  4.4139  1.8975 8.9442  1.3254 -4.530298      2.314555  
1 1 1 19  -23 12 o 14.716  1.4905 1.3267  0.2671  1.0919  0.2767  4.5325  1.0222  10.159  1.3618 19.274  2.6518 -9.114962      2.981022  
1 1 1 19  -23 13 o 6.8486  1.4541 0.4088  0.1914  0.9125  0.4097  0.2681  0.2165  8.6392  2.3211 5.0580  1.7522 3.581181       2.908266  
1 1 1 19  -23 14 o 8.4168  1.3287 0.0000  0.0000  ?       ?       0.7532  0.2237  ?       ?      8.4168  1.3287 ?              ?         
1 1 1 19  -23 15 o 7.4652  1.4631 0.0000  0.0000  ?       ?       0.6188  0.2107  ?       ?      7.4652  1.4631 ?              ?         
1 1 1 19  -23 16 o 9.4198  0.9989 0.9218  0.1748  1.0746  0.3201  0.8568  0.2087  9.8338  1.6273 9.0058  1.1588 0.8279696      1.997729  
1 1 1 19  -23 18 o 6.9447  1.1342 0.0000  0.0000  ?       ?       0.5155  0.1575  ?       ?      6.9447  1.1342 ?              ?         
1 1 1 19  -22 0  o 18.661  0.8839 3.4587  0.3253  2.8571  0.4232  4.3273  0.5086  16.727  1.2651 20.596  1.2347 -3.868711      1.767718  
1 1 1 19  -22 1  o 13.175  1.8199 2.0938  0.3496  1.6386  0.8415  2.1888  0.3844  11.723  3.3944 14.626  1.3139 -2.903634      3.639842  
1 1 1 19  -22 2  o 9.9909  1.2004 1.0106  0.2233  1.8555  0.3539  0.4523  0.2877  13.462  1.3146 6.5193  2.0089 6.943077       2.400814  
1 1 1 19  -22 3  o 16.066  1.2409 2.6380  0.3987  2.6380  0.3987  ?       ?       16.066  1.2409 ?       ?      ?              ?         
1 1 1 19  -22 4  o 3.9183  1.7300 -0.0600 0.2656  -0.0600 0.2656  ?       ?       3.9183  1.7300 ?       ?      ?              ?         
1 1 1 19  -22 5  o 22.747  1.3175 0.0000  0.0000  ?       ?       5.3165  0.5994  ?       ?      22.747  1.3175 ?              ?         
1 1 1 19  -22 7  o 7.6705  1.1839 0.5592  0.2010  0.1268  0.2612  1.1872  0.3149  4.6310  1.8562 10.710  1.4699 -6.078876      2.367758  
1 1 1 19  -22 8  o 10.539  1.4635 0.0000  0.0000  ?       ?       1.1522  0.3085  ?       ?      10.539  1.4635 ?              ?         
1 1 1 19  -22 9  o 7.6859  1.3010 0.6590  0.2000  0.8189  0.2831  0.4997  0.2825  8.6607  1.6948 6.7111  1.9744 1.949615       2.602069  
1 1 1 19  -22 10 o 6.8430  2.5862 0.4815  0.4844  0.4815  0.4844  ?       ?       6.8430  2.5862 ?       ?      ?              ?         
1 1 1 19  -22 11 o 4.6279  1.4410 -0.1335 0.2059  0.3428  0.4769  -0.2426 0.2283  6.2556  2.5078 3.0003  1.4202 3.255313       2.882011  
1 1 1 19  -22 12 o 7.5052  1.5257 0.0000  0.0000  ?       ?       0.6171  0.2210  ?       ?      7.5052  1.5257 ?              ?         
1 1 1 19  -22 13 o 5.4141  1.6745 0.0000  0.0000  ?       ?       0.3218  0.1996  ?       ?      5.4141  1.6745 ?              ?         
1 1 1 19  -22 14 o 8.7161  1.2375 0.8669  0.1891  0.8108  0.3602  0.8883  0.2221  8.2294  2.1610 9.2028  1.2067 -0.9733906     2.475066  
1 1 1 19  -22 15 o 5.9516  0.8838 0.3766  0.1732  -0.8294 0.3193  0.8797  0.2062  2.7290  1.3645 9.1742  1.1237 -6.445205      1.767649  
1 1 1 19  -22 16 o 5.0062  1.0237 0.2118  0.1637  -0.4963 0.2854  0.5587  0.1998  2.9280  1.4355 7.0844  1.4600 -4.156401      2.047499  
1 1 1 19  -22 17 o 9.5478  1.0458 0.0000  0.0000  ?       ?       0.9557  0.1997  ?       ?      9.5478  1.0458 ?              ?         
1 1 1 19  -22 18 f 4.5635  0.9993 0.2301  0.1193  -0.0352 0.2069  0.3621  0.1460  3.4106  1.5137 5.7164  1.3049 -2.305801      1.998576  
1 1 1 19  -21 0  o 8.1096  1.8572 0.3226  0.2435  1.4377  0.7542  0.1928  0.2573  11.235  3.2008 4.9844  1.8845 6.250439       3.714388  
1 1 1 19  -21 1  o 9.1669  3.1447 0.8882  0.6959  0.8882  0.6959  ?       ?       9.1669  3.1447 ?       ?      ?              ?         
1 1 1 19  -21 2  o 6.4502  1.8914 0.0000  0.0000  ?       ?       0.4407  0.2597  ?       ?      6.4502  1.8914 ?              ?         
1 1 1 19  -21 3  o 9.6775  1.6746 1.1742  0.2770  0.6015  0.6798  1.2881  0.3033  8.1207  3.0653 11.234  1.3497 -3.113537      3.349284  
1 1 1 19  -21 4  o 20.746  1.9090 4.4938  0.7921  4.4938  0.7921  ?       ?       20.746  1.9090 ?       ?      ?              ?         
1 1 1 19  -21 5  o 18.239  1.1618 3.4596  0.3790  3.4010  0.7137  3.4827  0.4473  17.990  1.9838 18.488  1.2097 -0.4980373     2.323508  
1 1 1 19  -21 6  f 17.298  1.2059 0.0000  0.0000  ?       ?       3.0536  0.4172  ?       ?      17.298  1.2059 ?              ?         
1 1 1 19  -21 7  o 9.8597  2.6199 0.5014  0.7073  2.3356  1.3151  -0.2453 0.8391  13.201  4.3233 6.5179  2.9604 6.683492       5.239737  
1 1 1 19  -21 8  o 4.2213  2.1257 0.0000  0.0000  ?       ?       -2.2856 0.8157  ?       ?      4.2213  2.1257 ?              ?         
1 1 1 19  -21 9  o 5.1041  1.5257 0.1101  0.2357  -0.1158 0.5262  0.1668  0.2636  5.3756  2.3982 4.8326  1.8867 0.5430322      3.051388  
1 1 1 19  -21 10 o 10.528  1.3138 0.9972  0.2431  1.6911  0.5049  0.7878  0.2773  12.534  2.0143 8.5216  1.6873 4.012535       2.627578  
1 1 1 19  -21 12 o 10.401  1.4055 1.4631  0.2571  0.6702  0.4597  1.8241  0.3102  7.5432  2.5561 13.259  1.1698 -5.715696      2.811095  
1 1 1 19  -21 13 o 3.6117  1.1804 -0.1190 0.1789  -0.4128 0.3823  -0.0366 0.2024  3.7984  1.8135 3.4249  1.5114 0.3735285      2.360778  
1 1 1 19  -21 14 o 5.2034  2.1250 0.1849  0.3506  0.1849  0.3506  ?       ?       5.2034  2.1250 ?       ?      ?              ?         
1 1 1 19  -21 15 o 6.5828  1.4089 0.0000  0.0000  ?       ?       0.4775  0.1801  ?       ?      6.5828  1.4089 ?              ?         
1 1 1 19  -21 16 o 5.2171  1.1037 0.3134  0.1477  -0.0270 0.2569  0.4813  0.1805  3.8421  1.6983 6.5920  1.4099 -2.749913      2.207316  
1 1 1 19  -21 17 o 3.9846  0.9335 0.0461  0.1317  -0.5413 0.2257  0.3496  0.1623  2.3800  1.1856 5.5891  1.4423 -3.209095      1.867058  
1 1 1 19  -21 18 o 9.9590  1.5827 0.5323  0.1861  0.3852  0.1922  2.7390  0.7446  5.7572  1.6083 14.161  2.7263 -8.403602      3.165330  
1 1 1 19  -21 19 o 9.6283  1.8366 0.1623  0.1366  3.9056  1.0440  0.0971  0.1378  15.752  3.4102 3.5050  1.3649 12.24669       3.673185  
1 1 1 19  -20 0  o 21.229  1.2931 4.8534  0.5060  4.0217  0.8618  5.2910  0.6251  19.643  2.1936 22.815  1.3699 -3.171551      2.586226  
1 1 1 19  -20 2  o 26.654  1.3575 0.0000  0.0000  ?       ?       7.2272  0.7236  ?       ?      26.654  1.3575 ?              ?         
1 1 1 19  -20 3  o 17.212  1.2415 0.0000  0.0000  ?       ?       3.0067  0.4274  ?       ?      17.212  1.2415 ?              ?         
1 1 1 19  -20 4  o 28.090  1.2157 8.2354  0.6698  6.5292  0.9577  9.8691  0.9371  25.109  1.9071 31.071  1.5080 -5.962036      2.431313  
1 1 1 19  -20 5  o 16.729  2.5040 3.5732  0.8416  1.6733  1.3159  4.8883  1.0948  12.058  4.3054 21.400  2.5580 -9.342186      5.007976  
1 1 1 19  -20 6  o 17.044  1.1526 2.8097  0.3519  3.4199  0.6953  2.5996  0.4079  18.114  1.9194 15.974  1.2769 2.139161       2.305283  
1 1 1 19  -20 7  o 19.002  1.1823 0.0000  0.0000  ?       ?       3.6750  0.4493  ?       ?      19.002  1.1823 ?              ?         
1 1 1 19  -20 8  o 22.168  1.1042 5.1833  0.4670  4.7259  0.7661  5.4538  0.5891  21.250  1.8026 23.086  1.2759 -1.835878      2.208418  
1 1 1 19  -20 9  o 7.4566  2.7726 0.5415  0.5518  0.5415  0.5518  ?       ?       7.4566  2.7726 ?       ?      ?              ?         
1 1 1 19  -20 10 o 13.801  1.3573 2.0849  0.3276  1.9218  0.5954  2.1557  0.3923  13.133  2.3519 14.469  1.3555 -1.335687      2.714588  
1 1 1 19  -20 11 o 25.097  1.0875 6.6200  0.5399  6.0841  0.8027  7.0627  0.7296  24.072  1.6674 26.122  1.3966 -2.050077      2.174983  
1 1 1 19  -20 12 o 14.114  1.7012 2.1321  0.4802  2.1321  0.4802  ?       ?       14.114  1.7012 ?       ?      ?              ?         
1 1 1 19  -20 13 o 17.526  1.4830 3.2583  0.5198  3.2583  0.5198  ?       ?       17.526  1.4830 ?       ?      ?              ?         
1 1 1 19  -20 15 o 15.197  1.4071 2.4535  0.4277  2.4535  0.4277  ?       ?       15.197  1.4071 ?       ?      ?              ?         
1 1 1 19  -20 16 o 11.686  3.6559 2.1073  0.9480  2.1073  0.9480  ?       ?       11.686  3.6559 ?       ?      ?              ?         
1 1 1 19  -20 17 o 7.7381  0.9062 0.5022  0.1240  1.1643  0.2435  0.2705  0.1440  10.530  1.1563 4.9461  1.3956 5.583887       1.812368  
1 1 1 19  -20 18 o 8.5257  0.9187 0.8318  0.1395  0.4136  0.1965  1.2562  0.1980  6.0191  1.6033 11.032  0.8973 -5.013093      1.837310  
1 1 1 19  -20 19 o 7.1066  1.0547 0.0000  0.0000  ?       ?       0.5291  0.1499  ?       ?      7.1066  1.0547 ?              ?         
1 1 1 19  -19 1  o 35.071  1.3012 12.696  0.9076  11.442  1.3024  13.881  1.2656  33.319  1.9544 36.824  1.7184 -3.504238      2.602407  
1 1 1 19  -19 2  o 37.528  1.3100 14.488  0.9810  13.369  1.3867  15.609  1.3879  36.036  1.9240 39.020  1.7785 -2.983143      2.620024  
1 1 1 19  -19 3  o 26.214  2.1738 7.6012  1.0893  5.3345  1.5700  9.7056  1.5127  22.012  3.5662 30.416  2.4867 -8.404211      4.347594  
1 1 1 19  -19 4  o 19.950  1.2322 4.3367  0.4511  3.3366  0.7554  4.8911  0.5624  17.936  2.1058 21.965  1.2802 -4.029623      2.464371  
1 1 1 19  -19 5  o 21.970  1.2734 0.0000  0.0000  ?       ?       4.8998  0.5595  ?       ?      21.970  1.2734 ?              ?         
1 1 1 19  -19 6  o 13.584  1.5166 2.3881  0.3214  1.1786  0.5957  2.8847  0.3817  10.288  2.8146 16.880  1.1308 -6.591315      3.033262  
1 1 1 19  -19 7  o 21.266  1.0514 4.4857  0.4127  4.9961  0.7613  4.2733  0.4911  22.012  1.7292 20.520  1.1967 1.492510       2.102894  
1 1 1 19  -19 8  o 47.868  2.4855 16.075  1.5435  44.672  5.3224  13.449  1.6128  60.142  4.4248 35.593  2.2656 24.54945       4.971079  
1 1 1 19  -19 9  o 28.189  1.7505 8.2793  0.9869  8.2793  0.9869  ?       ?       28.189  1.7505 ?       ?      ?              ?         
1 1 1 19  -19 10 o 19.892  1.0542 4.1826  0.4092  3.5083  0.6147  4.7192  0.5484  18.332  1.6767 21.451  1.2782 -3.119522      2.108323  
1 1 1 19  -19 11 o 23.841  1.2318 0.0000  0.0000  ?       ?       5.8237  0.5873  ?       ?      23.841  1.2318 ?              ?         
1 1 1 19  -19 12 o 11.583  1.2356 0.7951  0.2260  3.2017  0.5639  0.3345  0.2467  17.485  1.6126 5.6799  1.8726 11.80518       2.471266  
1 1 1 19  -19 14 o 3.0809  1.0432 -0.2340 0.1634  -0.6589 0.3576  -0.1219 0.1836  3.2284  1.5903 2.9334  1.3505 0.2950220      2.086342  
1 1 1 19  -19 15 o 4.4903  1.5215 -0.3786 0.2779  -0.4359 0.3070  -0.1185 0.6538  3.2324  1.5622 5.7481  2.6114 -2.515795      3.043051  
1 1 1 19  -19 17 o 4.4490  1.0761 0.1885  0.1085  0.2596  0.1955  0.1568  0.1305  4.9385  1.6670 3.9595  1.3613 0.9790261      2.152206  
1 1 1 19  -19 18 o 10.030  1.0312 1.0467  0.2068  1.0467  0.2068  ?       ?       10.030  1.0312 ?       ?      ?              ?         
1 1 1 19  -19 19 o 4.6946  2.2701 -0.5733 0.6516  -0.5733 0.6516  ?       ?       4.6946  2.2701 ?       ?      ?              ?         
1 1 1 19  -18 0  o 19.777  1.2211 3.9026  0.4230  4.1728  0.8427  3.8116  0.4890  20.135  2.0927 19.420  1.2591 0.7140408      2.442248  
1 1 1 19  -18 1  o 41.830  2.1355 17.944  1.7547  15.127  2.2421  22.396  2.8189  37.781  2.9672 45.878  3.0722 -8.096825      4.271092  
1 1 1 19  -18 2  o 25.354  2.3357 0.0000  0.0000  ?       ?       6.6753  1.1844  ?       ?      25.354  2.3357 ?              ?         
1 1 1 19  -18 3  o 17.838  1.1661 0.0000  0.0000  ?       ?       3.2146  0.4160  ?       ?      17.838  1.1661 ?              ?         
1 1 1 19  -18 4  o 13.123  1.4454 1.5664  0.2833  2.2118  0.7125  1.4451  0.3088  14.303  2.5855 11.942  1.2929 2.361611       2.890773  
1 1 1 19  -18 5  o 22.625  1.3229 0.0000  0.0000  ?       ?       5.1897  0.5986  ?       ?      22.625  1.3229 ?              ?         
1 1 1 19  -18 6  o 21.723  1.3780 5.0710  0.5695  4.0234  0.8947  5.7846  0.7385  19.635  2.2784 23.812  1.5506 -4.177067      2.755974  
1 1 1 19  -18 7  f 13.932  2.6608 2.1283  0.7149  2.1283  0.7149  ?       ?       13.932  2.6608 ?       ?      ?              ?         
1 1 1 19  -18 8  o 18.340  1.0554 3.3670  0.3569  3.6247  0.6547  3.2581  0.4256  18.755  1.7453 17.924  1.1873 0.8310928      2.110870  
1 1 1 19  -18 10 o 6.5386  1.4002 0.5060  0.2291  -0.2914 0.5134  0.7044  0.2560  4.9634  2.2737 8.1139  1.6350 -3.150476      2.800501  
1 1 1 19  -18 11 o 22.597  0.9916 5.3025  0.4444  4.8427  0.6522  5.7010  0.6072  21.623  1.5081 23.571  1.2880 -1.948368      1.983265  
1 1 1 19  -18 12 o 2.7855  1.3439 0.0000  0.0000  ?       ?       -0.3338 0.2242  ?       ?      2.7855  1.3439 ?              ?         
1 1 1 19  -18 13 o 14.264  3.5482 2.6140  1.0093  2.6140  1.0093  ?       ?       14.264  3.5482 ?       ?      ?              ?         
1 1 1 19  -18 14 o 4.7810  1.4511 -0.0812 0.2916  0.2870  0.3358  -1.2086 0.5877  5.6244  2.1452 3.9376  1.9548 1.686737       2.902216  
1 1 1 19  -18 15 o 14.492  0.8448 2.2378  0.2373  1.6660  0.3415  2.7720  0.3301  12.575  1.3578 16.410  1.0057 -3.834898      1.689690  
1 1 1 19  -18 16 o 5.5764  1.1379 0.3626  0.1290  0.2305  0.2610  0.4053  0.1484  5.0282  1.8989 6.1246  1.2545 -1.096367      2.275853  
1 1 1 19  -18 17 o 3.8786  1.3206 0.0000  0.0000  ?       ?       0.1505  0.1227  ?       ?      3.8786  1.3206 ?              ?         
1 1 1 19  -18 19 o 6.4309  2.6382 0.4236  0.5429  0.4236  0.5429  ?       ?       6.4309  2.6382 ?       ?      ?              ?         
1 1 1 19  -17 0  o 19.605  2.2905 4.3339  0.8242  3.4877  1.3280  4.8641  1.0512  17.558  3.8849 21.651  2.4276 -4.093117      4.581074  
1 1 1 19  -17 1  o 26.124  1.1800 6.8411  0.5771  7.2540  1.0260  6.6500  0.6980  26.614  1.9275 25.634  1.3616 0.9805660      2.359921  
1 1 1 19  -17 2  o 19.485  1.5269 4.5714  0.4859  2.2928  0.7797  6.0186  0.6214  14.568  2.7758 24.403  1.2731 -9.835541      3.053803  
1 1 1 19  -17 3  f 21.616  1.2294 0.0000  0.0000  ?       ?       4.7193  0.5315  ?       ?      21.616  1.2294 ?              ?         
1 1 1 19  -17 4  o 19.332  1.2013 4.0346  0.4146  3.2783  0.7428  4.3770  0.4997  17.845  2.0813 20.820  1.2002 -2.974340      2.402520  
1 1 1 19  -17 5  o 16.956  1.6908 3.4615  0.4582  2.2001  0.8471  3.9831  0.5447  14.094  3.0896 19.818  1.3744 -5.723603      3.381500  
1 1 1 19  -17 6  o 28.187  1.7058 8.1306  0.9616  8.1306  0.9616  ?       ?       28.187  1.7058 ?       ?      ?              ?         
1 1 1 19  -17 7  o 10.124  1.5931 1.0726  0.2468  1.0898  0.6142  1.0693  0.2695  9.9788  2.9035 10.270  1.3121 -0.2910872     3.186178  
1 1 1 19  -17 12 o 20.908  1.6512 3.5059  0.5927  8.1405  1.2949  2.2776  0.6666  27.327  2.3693 14.489  2.3006 12.83826       3.302428  
1 1 1 19  -17 13 o 3.0672  1.0637 -0.4050 0.1860  -0.7295 0.3908  -0.3100 0.2115  3.4160  1.6763 2.7184  1.3100 0.6976128      2.127480  
1 1 1 19  -17 14 o 12.595  0.9260 1.7162  0.2189  1.4176  0.3591  1.8927  0.2762  11.592  1.5488 13.598  1.0154 -2.006038      1.852016  
1 1 1 19  -17 15 o 7.7664  1.1473 0.7411  0.1621  0.4510  0.2919  0.8705  0.1950  6.3446  2.0345 9.1881  1.0612 -2.843413      2.294624  
1 1 1 19  -17 16 f 9.5102  1.2473 0.9420  0.2372  0.9420  0.2372  ?       ?       9.5102  1.2473 ?       ?      ?              ?         
1 1 1 19  -17 17 o 1.9017  0.9268 0.0000  0.0000  ?       ?       -0.1985 0.1140  ?       ?      1.9017  0.9268 ?              ?         
1 1 1 19  -17 18 o 6.3923  1.1524 0.6271  0.1315  -0.4082 0.5263  0.6960  0.1358  4.5404  2.1526 8.2442  0.8235 -3.703784      2.304760  
1 1 1 19  -16 0  o 20.067  1.2551 0.0000  0.0000  ?       ?       4.0594  0.5037  ?       ?      20.067  1.2551 ?              ?         
1 1 1 19  -16 1  o 33.982  1.5922 0.0000  0.0000  ?       ?       11.705  1.0821  ?       ?      33.982  1.5922 ?              ?         
1 1 1 19  -16 2  o 25.451  1.8381 6.6052  0.9356  6.6052  0.9356  ?       ?       25.451  1.8381 ?       ?      ?              ?         
1 1 1 19  -16 3  o 12.255  1.7970 0.9754  0.2694  2.6705  0.9641  0.8318  0.2806  15.600  3.2002 8.9101  1.6357 6.689725       3.594011  
1 1 1 19  -16 5  o 30.527  1.1500 9.4752  0.6974  8.0802  0.9661  10.994  1.0079  28.152  1.7159 32.901  1.5317 -4.749556      2.300080  
1 1 1 19  -16 6  o 35.762  1.2181 13.065  0.8699  12.174  1.2236  13.975  1.2370  34.507  1.7729 37.017  1.6708 -2.509865      2.436185  
1 1 1 19  -16 7  o 4.4572  1.8432 0.0000  0.0000  ?       ?       0.0641  0.2674  ?       ?      4.4572  1.8432 ?              ?         
1 1 1 19  -16 8  o 9.8788  1.2629 1.5938  0.2896  -0.7994 0.6159  2.2730  0.3281  4.7530  2.2770 15.005  1.0933 -10.25163      2.525895  
1 1 1 19  -16 9  o 6.7037  2.6871 0.2790  0.5475  0.2790  0.5475  ?       ?       6.7037  2.6871 ?       ?      ?              ?         
1 1 1 19  -16 10 o 26.546  1.3552 7.7650  0.6552  6.0364  1.1134  8.6807  0.8103  23.916  2.3277 29.177  1.3887 -5.261358      2.710464  
1 1 1 19  -16 11 o 12.222  1.6869 1.3731  0.3965  0.6775  0.4799  2.8705  0.7041  7.9623  2.6116 16.481  2.1360 -8.519025      3.373880  
1 1 1 19  -16 12 o 15.830  1.0840 0.0000  0.0000  ?       ?       2.5501  0.3432  ?       ?      15.830  1.0840 ?              ?         
1 1 1 19  -16 13 o 7.4070  2.2893 0.6027  0.3732  0.6027  0.3732  ?       ?       7.4070  2.2893 ?       ?      ?              ?         
1 1 1 19  -16 14 o 13.191  1.1520 1.9286  0.2682  1.0553  0.3764  2.8294  0.3823  9.7663  1.9962 16.617  1.1505 -6.850260      2.304026  
1 1 1 19  -16 16 o 9.9664  0.7687 1.0955  0.1420  0.6938  0.2127  1.4185  0.1907  8.1327  1.3079 11.800  0.8082 -3.667399      1.537491  
1 1 1 19  -16 17 o 7.5878  2.7729 0.6920  0.5486  0.6920  0.5486  ?       ?       7.5878  2.7729 ?       ?      ?              ?         
1 1 1 19  -16 18 o 10.477  0.5713 1.1279  0.1189  1.0530  0.1745  1.1929  0.1626  10.135  0.8608 10.819  0.7513 -0.6839523     1.142615  
1 1 1 19  -15 0  o 9.3568  1.5745 1.2482  0.2903  -0.2239 0.7469  1.5102  0.3150  6.4728  2.8740 12.241  1.2869 -5.767925      3.148911  
1 1 1 19  -15 1  o 36.511  1.2665 13.525  0.9163  13.619  1.3952  13.453  1.2151  36.586  1.9068 36.436  1.6674 0.1501160      2.532955  
1 1 1 19  -15 2  o 14.095  1.8054 1.8652  0.3259  2.4066  0.9778  1.7975  0.3457  14.838  3.3708 13.353  1.2945 1.485300       3.610855  
1 1 1 19  -15 3  f 14.922  1.2467 1.7996  0.2734  3.0233  0.7586  1.6170  0.2931  17.171  2.2090 12.672  1.1564 4.499184       2.493364  
1 1 1 19  -15 4  o 9.4587  1.6685 1.0325  0.2507  0.6649  0.6721  1.0920  0.2703  8.5195  3.0735 10.398  1.2996 -1.878430      3.336960  
1 1 1 19  -15 5  o 28.440  1.1096 7.9957  0.6038  8.9735  1.0390  7.4971  0.7420  29.663  1.7513 27.218  1.3630 2.445200       2.219237  
1 1 1 19  -15 7  o 14.465  1.2120 2.1044  0.2868  2.1923  0.6259  2.0810  0.3227  14.569  2.1480 14.361  1.1234 0.2074957      2.423985  
1 1 1 19  -15 8  o 11.236  3.4893 1.4046  0.8657  1.4046  0.8657  ?       ?       11.236  3.4893 ?       ?      ?              ?         
1 1 1 19  -15 9  o 17.539  1.9035 3.5485  0.5997  2.0952  0.8931  4.7415  0.8092  13.618  3.3074 21.460  1.8853 -7.842595      3.807033  
1 1 1 19  -15 10 o 3.3169  1.5313 0.0000  0.0000  ?       ?       -0.1842 0.2382  ?       ?      3.3169  1.5313 ?              ?         
1 1 1 19  -15 12 o 22.161  0.9022 5.0318  0.3982  4.5126  0.5630  5.5518  0.5634  20.989  1.3411 23.333  1.2072 -2.344486      1.804390  
1 1 1 19  -15 13 o 14.679  1.4213 2.1434  0.3528  0.7509  0.4410  4.6205  0.5881  8.1861  2.4801 21.171  1.3890 -12.98505      2.842603  
1 1 1 19  -15 14 o 8.8262  1.1539 1.0641  0.1789  0.3321  0.3184  1.4019  0.2163  5.8950  2.1165 11.757  0.9198 -5.862448      2.307753  
1 1 1 19  -15 15 o 3.8036  1.1146 0.0709  0.1176  0.0317  0.2647  0.0806  0.1313  4.1883  1.7874 3.4189  1.3321 0.7694418      2.229229  
1 1 1 19  -15 16 o 10.589  1.3507 1.6244  0.2048  0.7228  0.4626  1.8442  0.2284  7.7380  2.5642 13.439  0.8499 -5.701216      2.701361  
1 1 1 19  -15 17 o 3.9373  0.8799 0.1663  0.0808  0.0699  0.1410  0.2134  0.0986  3.4183  1.3665 4.4564  1.1090 -1.038040      1.759862  
1 1 1 19  -15 18 o 10.769  0.6203 0.0000  0.0000  ?       ?       1.1746  0.1336  ?       ?      10.769  0.6203 ?              ?         
1 1 1 19  -14 0  o 47.553  1.8339 23.303  1.6923  23.451  2.1538  23.066  2.7358  47.914  2.2475 47.192  2.8986 0.7224083      3.667856  
1 1 1 19  -14 1  o 27.931  1.5842 8.1380  0.8637  6.3228  1.2473  9.8105  1.1973  24.797  2.5150 31.065  1.9270 -6.267996      3.168413  
1 1 1 19  -14 2  o 35.702  1.2454 12.988  0.8853  12.007  1.2789  13.891  1.2268  34.372  1.8604 37.032  1.6563 -2.660831      2.490899  
1 1 1 19  -14 3  o 8.3403  3.1233 0.5718  0.7027  0.5718  0.7027  ?       ?       8.3403  3.1233 ?       ?      ?              ?         
1 1 1 19  -14 4  o 34.837  1.1971 12.189  0.8195  12.943  1.3012  11.694  1.0551  35.682  1.8233 33.993  1.5519 1.689651       2.394290  
1 1 1 19  -14 5  o 8.9765  1.4506 1.1586  0.2606  -0.1285 0.6133  1.4422  0.2879  5.9937  2.6398 11.959  1.2037 -5.965626      2.901240  
1 1 1 19  -14 6  o 4.7455  1.7740 0.0000  0.0000  ?       ?       0.1753  0.2265  ?       ?      4.7455  1.7740 ?              ?         
1 1 1 19  -14 7  o 3.3634  1.5330 0.0000  0.0000  ?       ?       -0.1468 0.2294  ?       ?      3.3634  1.5330 ?              ?         
1 1 1 19  -14 8  o 20.686  1.7430 4.4353  0.6572  2.6600  0.8681  6.8198  1.0061  15.621  2.8872 25.750  1.9535 -10.12901      3.486018  
1 1 1 19  -14 9  o 13.829  1.1355 1.7362  0.2607  2.3590  0.5910  1.5858  0.2905  15.132  1.9527 12.526  1.1594 2.605653       2.270951  
1 1 1 19  -14 10 o 12.003  1.2879 1.6964  0.2429  1.1698  0.4782  1.8795  0.2820  10.364  2.3593 13.643  1.0336 -3.279135      2.575753  
1 1 1 19  -14 11 o 2.3210  1.1544 0.0000  0.0000  ?       ?       -0.5209 0.2099  ?       ?      2.3210  1.1544 ?              ?         
1 1 1 19  -14 12 o 3.5992  1.7996 -1.4643 0.5491  -1.4643 0.5491  ?       ?       3.5992  1.7996 ?       ?      ?              ?         
1 1 1 19  -14 13 o 17.848  0.8257 3.3206  0.2882  2.7013  0.4245  3.8504  0.3926  16.225  1.3081 19.472  1.0081 -3.246750      1.651496  
1 1 1 19  -14 14 o 12.354  0.8100 1.4252  0.1776  1.8586  0.3611  1.2869  0.2040  13.438  1.3435 11.269  0.9052 2.168637       1.619978  
1 1 1 19  -14 15 o 8.3993  0.8619 0.0000  0.0000  ?       ?       0.7166  0.1448  ?       ?      8.3993  0.8619 ?              ?         
1 1 1 19  -14 16 o 2.6875  0.7866 -0.0359 0.0860  -0.3924 0.1649  0.0973  0.1008  2.0694  1.0285 3.3056  1.1905 -1.236202      1.573196  
1 1 1 19  -14 17 o 6.1126  0.7135 0.4613  0.0737  0.2244  0.1238  0.5916  0.0918  4.5703  1.2949 7.6549  0.5997 -3.084560      1.427014  
1 1 1 19  -13 0  o 27.564  1.4151 7.2690  0.6497  8.5358  1.4240  6.9360  0.7301  28.888  2.4646 26.241  1.3912 2.647133       2.830161  
1 1 1 19  -13 1  o 33.589  1.2148 11.409  0.8108  9.7420  1.1244  13.215  1.1701  31.012  1.8129 36.166  1.6177 -5.153765      2.429692  
1 1 1 19  -13 2  o 26.822  1.2865 0.0000  0.0000  ?       ?       7.2442  0.6901  ?       ?      26.822  1.2865 ?              ?         
1 1 1 19  -13 3  o 16.714  1.2844 2.9392  0.3625  2.6393  0.7289  3.0377  0.4178  16.057  2.2698 17.371  1.2027 -1.314503      2.568723  
1 1 1 19  -13 4  o 4.7082  2.2770 -1.0300 0.6563  -1.0300 0.6563  ?       ?       4.7082  2.2770 ?       ?      ?              ?         
1 1 1 19  -13 5  o 20.024  1.1262 0.0000  0.0000  ?       ?       4.0352  0.4510  ?       ?      20.024  1.1262 ?              ?         
1 1 1 19  -13 6  o 38.912  1.2719 15.449  0.9888  14.800  1.4083  16.080  1.3886  38.084  1.8489 39.739  1.7472 -1.655067      2.543856  
1 1 1 19  -13 7  o 16.348  1.6964 2.4568  0.5084  4.1114  0.9278  1.7467  0.6078  19.926  2.3282 12.770  2.4680 7.155543       3.392858  
1 1 1 19  -13 8  o 8.0398  1.5020 0.0000  0.0000  ?       ?       0.6768  0.2325  ?       ?      8.0398  1.5020 ?              ?         
1 1 1 19  -13 9  o 11.332  1.3031 1.2792  0.2271  1.4450  0.5242  1.2409  0.2519  11.581  2.3452 11.082  1.1367 0.4988594      2.606147  
1 1 1 19  -13 10 o 6.2883  2.5140 0.2364  0.4774  0.2364  0.4774  ?       ?       6.2883  2.5140 ?       ?      ?              ?         
1 1 1 19  -13 11 o 8.4636  1.5623 0.7158  0.2103  0.7880  0.5556  0.7037  0.2272  8.6141  2.8100 8.3132  1.3664 0.3008699      3.124613  
1 1 1 19  -13 12 o 8.6284  1.2674 1.0073  0.1924  0.3402  0.3884  1.2243  0.2215  6.2568  2.3262 11.000  1.0069 -4.743307      2.534787  
1 1 1 19  -13 15 o 5.7903  1.3356 0.3355  0.1751  0.2668  0.2239  0.4441  0.2812  5.1831  1.7830 6.3976  1.9889 -1.214444      2.671120  
1 1 1 19  -13 16 o 3.9556  0.6462 0.1154  0.0840  -0.3331 0.1402  0.3668  0.1050  1.9145  0.9510 5.9967  0.8752 -4.082202      1.292418  
1 1 1 19  -12 0  o 6.3711  1.8941 0.0000  0.0000  ?       ?       0.4161  0.2588  ?       ?      6.3711  1.8941 ?              ?         
1 1 1 19  -12 1  o 15.226  1.6735 3.1891  0.4002  0.9631  0.6906  4.3144  0.4910  9.7322  3.1302 20.719  1.1849 -10.98676      3.346945  
1 1 1 19  -12 2  o 14.086  2.6425 2.0988  0.7170  2.0988  0.7170  ?       ?       14.086  2.6425 ?       ?      ?              ?         
1 1 1 19  -12 3  o 35.306  1.1902 12.429  0.8214  13.461  1.3304  11.793  1.0441  36.437  1.8255 34.175  1.5276 2.262146       2.380370  
1 1 1 19  -12 4  o 24.254  1.0121 5.7075  0.4558  6.5603  0.8380  5.3492  0.5432  25.454  1.6460 23.054  1.1780 2.399673       2.024100  
1 1 1 19  -12 5  o 8.0698  2.9898 0.5483  0.6405  0.5483  0.6405  ?       ?       8.0698  2.9898 ?       ?      ?              ?         
1 1 1 19  -12 6  o 37.167  1.7532 14.260  1.2998  14.320  1.9097  14.207  1.7741  37.198  2.5669 37.135  2.3887 0.6293106E-01  3.506394  
1 1 1 19  -12 8  o 4.2412  1.6673 0.0000  0.0000  ?       ?       0.1086  0.2067  ?       ?      4.2412  1.6673 ?              ?         
1 1 1 19  -12 9  o 24.798  0.9929 6.2356  0.4841  4.8150  0.6640  7.8480  0.7074  21.751  1.5264 27.844  1.2703 -6.092699      1.985838  
1 1 1 19  -12 10 o 9.4674  1.5718 1.2037  0.2641  0.3239  0.6315  1.3901  0.2907  7.2159  2.8886 11.719  1.2402 -4.503011      3.143634  
1 1 1 19  -12 11 o 8.9460  1.2929 0.8461  0.1814  0.8292  0.4170  0.8501  0.2014  8.7251  2.3408 9.1668  1.0986 -0.4417171     2.585806  
1 1 1 19  -12 12 o 3.1535  1.0465 -0.2014 0.1590  -0.7349 0.3512  -0.0639 0.1783  3.1577  1.5552 3.1492  1.4007 0.8579254E-02  2.092972  
1 1 1 19  -12 13 o 6.5118  1.2248 0.3490  0.1405  0.7095  0.3122  0.2575  0.1573  8.0604  1.9544 4.9631  1.4769 3.097249       2.449631  
1 1 1 19  -12 14 o 12.272  1.0363 1.5436  0.2478  1.6233  0.4023  1.4950  0.3145  12.482  1.6114 12.062  1.3036 0.4191418      2.072668  
1 1 1 19  -12 15 o 20.635  0.6893 4.2719  0.2804  4.6687  0.4426  4.0060  0.3623  21.403  1.0340 19.868  0.9119 1.535645       1.378660  
1 1 1 19  -12 16 o 3.0747  0.6780 0.0749  0.0666  -0.2874 0.1387  0.1834  0.0759  1.9928  0.9815 4.1565  0.9356 -2.163701      1.355970  
1 1 1 19  -11 0  o 39.909  1.3076 15.909  1.0376  14.093  1.3849  18.232  1.5665  37.342  1.8544 42.476  1.8440 -5.133873      2.615143  
1 1 1 19  -11 1  o 23.850  1.1240 5.9182  0.5183  4.4179  0.7602  7.2211  0.7084  20.906  1.8182 26.795  1.3220 -5.889727      2.247985  
1 1 1 19  -11 2  o 68.577  2.1037 48.499  2.8843  48.863  4.1377  48.156  4.0228  68.804  3.0069 68.350  2.9428 0.4546890      4.207300  
1 1 1 19  -11 3  o 32.502  1.4544 0.0000  0.0000  ?       ?       10.650  0.9454  ?       ?      32.502  1.4544 ?              ?         
1 1 1 19  -11 4  o 21.973  1.0635 4.9868  0.4334  4.5663  0.7557  5.1929  0.5290  21.225  1.7802 22.722  1.1641 -1.497087      2.127007  
1 1 1 19  -11 5  o 37.788  1.7583 14.703  1.3264  14.643  1.9331  14.756  1.8233  37.681  2.5650 37.895  2.4057 -0.2143173     3.516662  
1 1 1 19  -11 6  o 18.027  1.8286 3.3033  0.6593  3.3033  0.6593  ?       ?       18.027  1.8286 ?       ?      ?              ?         
1 1 1 19  -11 7  o 11.427  1.4234 1.3910  0.2336  1.3183  0.5740  1.4054  0.2558  11.041  2.6328 11.813  1.0827 -0.7721119     2.846704  
1 1 1 19  -11 8  o 13.923  3.1752 2.1396  0.8649  2.1396  0.8649  ?       ?       13.923  3.1752 ?       ?      ?              ?         
1 1 1 19  -11 9  o 9.0427  1.6327 1.0733  0.2544  0.1635  0.7324  1.1981  0.2712  7.2001  3.0183 10.885  1.2459 -3.685151      3.265302  
1 1 1 19  -11 10 o 9.3369  1.3996 0.9454  0.2304  0.8433  0.4456  0.9827  0.2692  8.8338  2.4422 9.8400  1.3680 -1.006265      2.799266  
1 1 1 19  -11 11 o 12.360  0.9183 1.4233  0.1904  1.7965  0.4194  1.3265  0.2137  13.249  1.5829 11.471  0.9316 1.778239       1.836683  
1 1 1 19  -11 12 o 9.7269  1.0512 1.0219  0.1613  0.9148  0.3391  1.0533  0.1834  9.2341  1.9013 10.220  0.8972 -0.9856825     2.102361  
1 1 1 19  -11 13 o 12.564  0.8394 0.0000  0.0000  ?       ?       1.5934  0.2109  ?       ?      12.564  0.8394 ?              ?         
1 1 1 19  -11 14 o 16.924  0.6606 2.9068  0.2219  2.4547  0.3085  3.3913  0.3194  15.545  0.9923 18.304  0.8724 -2.758905      1.321219  
1 1 1 19  -11 15 o 15.648  0.7921 2.5172  0.2463  2.3155  0.3595  2.6955  0.3380  15.031  1.1959 16.266  1.0391 -1.235001      1.584283  
1 1 1 19  -11 16 o 15.023  0.6533 0.0000  0.0000  ?       ?       2.2814  0.1963  ?       ?      15.023  0.6533 ?              ?         
1 1 1 19  -10 0  o 29.711  1.0826 8.9287  0.6353  8.6148  0.9688  9.1655  0.8415  29.234  1.6569 30.189  1.3938 -0.9550190     2.165201  
1 1 1 19  -10 1  o 40.974  1.3063 16.977  1.0687  16.729  1.5503  17.203  1.4753  40.674  1.9057 41.274  1.7872 -0.5995865     2.612652  
1 1 1 19  -10 2  o 37.998  1.2529 14.464  0.9477  12.815  1.2780  16.479  1.4128  35.607  1.7945 40.388  1.7490 -4.780891      2.505830  
1 1 1 19  -10 3  o 39.878  1.2849 15.996  1.0143  16.767  1.5645  15.437  1.3321  40.673  1.9233 39.083  1.7043 1.589939       2.569724  
1 1 1 19  -10 4  o 36.110  1.4800 12.934  0.9426  13.998  1.8637  12.568  1.0927  36.939  2.5226 35.280  1.5486 1.659660       2.960019  
1 1 1 19  -10 5  o 10.928  1.7770 1.2714  0.3768  1.3030  0.5840  1.2489  0.4931  11.020  2.6734 10.837  2.3416 0.1829491      3.553905  
1 1 1 19  -10 6  o 10.648  1.2036 0.0000  0.0000  ?       ?       1.1417  0.2563  ?       ?      10.648  1.2036 ?              ?         
1 1 1 19  -10 7  o 28.043  1.0001 7.9616  0.5502  7.9128  0.8650  7.9948  0.7131  27.940  1.5480 28.147  1.2667 -0.2071037     2.000186  
1 1 1 19  -10 8  o 12.923  1.7712 2.4442  0.3961  0.5326  0.8015  3.0617  0.4556  8.4451  3.2916 17.400  1.3091 -8.955337      3.542421  
1 1 1 19  -10 9  o 13.869  1.3175 1.5829  0.2254  2.5212  0.7625  1.4931  0.2360  15.558  2.4505 12.179  0.9687 3.378148       2.635045  
1 1 1 19  -10 10 o 11.960  1.7577 1.4658  0.4204  1.4658  0.4204  ?       ?       11.960  1.7577 ?       ?      ?              ?         
1 1 1 19  -10 11 o 13.924  0.9335 0.0000  0.0000  ?       ?       1.9542  0.2600  ?       ?      13.924  0.9335 ?              ?         
1 1 1 19  -10 12 o 3.0090  1.3256 0.0000  0.0000  ?       ?       -0.0404 0.1548  ?       ?      3.0090  1.3256 ?              ?         
1 1 1 19  -10 13 o 18.656  0.9385 3.5551  0.3482  3.6152  0.5225  3.5071  0.4670  18.777  1.3913 18.535  1.2599 0.2415066      1.876973  
1 1 1 19  -10 14 o 18.506  0.6456 3.4573  0.2382  3.0809  0.3270  3.8826  0.3476  17.430  0.9379 19.581  0.8875 -2.150953      1.291286  
1 1 1 19  -10 15 o 13.409  0.6429 1.9216  0.1562  1.5757  0.2741  2.0878  0.1900  12.423  1.1034 14.395  0.6601 -1.972531      1.285782  
1 1 1 19  -9  1  o 17.291  1.0667 2.6752  0.3042  3.6279  0.6970  2.4511  0.3381  18.952  1.8389 15.629  1.0817 3.323474       2.133476  
1 1 1 19  -9  2  o 55.386  1.6941 31.221  1.8749  31.585  2.7166  30.890  2.5908  55.675  2.4397 55.096  2.3511 0.5792809      3.388197  
1 1 1 19  -9  3  o 60.550  1.8629 37.488  2.2535  35.936  3.1010  39.225  3.2805  59.234  2.6176 61.866  2.6513 -2.632256      3.725730  
1 1 1 19  -9  4  o 6.6428  1.6489 0.0528  0.3993  -2.0242 0.7556  0.8576  0.4704  4.2707  2.1333 9.0150  2.5148 -4.744298      3.297764  
1 1 1 19  -9  5  o 27.827  0.9920 7.8359  0.5452  7.6539  0.8344  7.9715  0.7202  27.524  1.5157 28.130  1.2801 -0.6065598     1.983962  
1 1 1 19  -9  6  o 21.553  0.9212 4.4676  0.3626  5.2147  0.6891  4.1816  0.4264  22.710  1.5171 20.395  1.0454 2.315159       1.842365  
1 1 1 19  -9  7  o 32.851  1.0742 10.454  0.6747  12.545  1.1761  9.4289  0.8237  35.148  1.6731 30.554  1.3479 4.594217       2.148499  
1 1 1 19  -9  8  o 18.131  1.3720 3.2444  0.4025  3.5845  0.9036  3.1602  0.4495  18.578  2.4319 17.684  1.2710 0.8939915      2.744039  
1 1 1 19  -9  9  o 19.086  0.8481 3.7391  0.3083  3.4708  0.5121  3.8917  0.3861  18.509  1.3833 19.662  0.9817 -1.153316      1.696236  
1 1 1 19  -9  10 o 13.755  1.0933 1.9106  0.2946  2.5011  0.4392  1.4280  0.3971  15.692  1.3995 11.817  1.6802 3.875117       2.186669  
1 1 1 19  -9  11 o 16.977  0.7361 2.7909  0.2331  3.2422  0.4257  2.5976  0.2786  17.892  1.1897 16.063  0.8673 1.829233       1.472279  
1 1 1 19  -9  12 o 4.7752  0.9761 0.2514  0.1237  -0.2033 0.2462  0.4050  0.1431  3.3318  1.5452 6.2186  1.1930 -2.886868      1.952147  
1 1 1 19  -9  13 o 8.3561  1.2254 0.7120  0.2048  0.7120  0.2048  ?       ?       8.3561  1.2254 ?       ?      ?              ?         
1 1 1 19  -9  14 o 20.458  1.2988 0.0000  0.0000  ?       ?       4.2986  0.5314  ?       ?      20.458  1.2988 ?              ?         
1 1 1 19  -9  15 o 8.7718  0.4794 0.0000  0.0000  ?       ?       0.7725  0.0841  ?       ?      8.7718  0.4794 ?              ?         
1 1 1 19  -8  0  o 40.512  1.2804 16.447  1.0279  17.375  1.5809  15.767  1.3530  41.476  1.9059 39.549  1.7105 1.926838       2.560861  
1 1 1 19  -8  1  o 47.159  1.4662 22.471  1.3814  21.318  1.9051  23.749  2.0062  45.886  2.0759 48.432  2.0711 -2.546478      2.932361  
1 1 1 19  -8  2  o 49.269  1.5139 24.559  1.4871  25.361  2.2061  23.890  2.0132  49.983  2.2068 48.554  2.0731 1.428631       3.027857  
1 1 1 19  -8  3  o 21.244  1.1740 4.3871  0.3961  4.8399  0.9141  4.2825  0.4394  21.835  2.0932 20.654  1.0639 1.181124       2.348022  
1 1 1 19  -8  4  o 28.544  1.2365 7.8832  0.6675  7.2096  0.8062  9.3506  1.1900  26.733  1.5079 30.354  1.9602 -3.620712      2.473061  
1 1 1 19  -8  5  o 7.2334  1.5896 0.3938  0.2014  0.8265  0.5049  0.3119  0.2196  8.8868  2.6460 5.5800  1.7623 3.306804       3.179207  
1 1 1 19  -8  6  o 21.561  1.0475 0.0000  0.0000  ?       ?       4.6731  0.4517  ?       ?      21.561  1.0475 ?              ?         
1 1 1 19  -8  7  f 21.513  1.0052 4.6776  0.4324  4.8281  0.6172  4.5325  0.6060  21.854  1.4121 21.171  1.4311 0.6826420      2.010478  
1 1 1 19  -8  8  o 21.496  1.1611 3.7558  0.3368  6.1340  1.0327  3.4727  0.3563  24.413  2.1150 18.580  0.9588 5.833784       2.322184  
1 1 1 19  -8  9  o 22.091  0.8190 4.7665  0.3454  5.4510  0.5997  4.4268  0.4225  23.215  1.2915 20.967  1.0074 2.247772       1.637985  
1 1 1 19  -8  10 o 3.8471  1.0490 0.0034  0.1503  -0.8031 0.3170  0.2370  0.1706  2.8279  1.4082 4.8664  1.5551 -2.038453      2.097968  
1 1 1 19  -8  11 o 23.082  0.8119 5.4167  0.3731  4.9646  0.5375  5.8372  0.5183  22.132  1.2142 24.032  1.0783 -1.900372      1.623876  
1 1 1 19  -8  12 o 18.924  1.3150 3.6459  0.4977  3.6459  0.4977  ?       ?       18.924  1.3150 ?       ?      ?              ?         
1 1 1 19  -8  13 o 17.037  0.6187 2.9479  0.2087  2.8120  0.3143  3.0550  0.2790  16.670  0.9427 17.404  0.8017 -0.7335415     1.237467  
1 1 1 19  -8  14 o 9.9764  0.9459 0.6678  0.1444  1.7297  0.3973  0.5060  0.1551  12.908  1.5388 7.0450  1.1005 5.862842       1.891867  
1 1 1 19  -8  15 o 13.308  0.5890 0.0000  0.0000  ?       ?       1.7820  0.1568  ?       ?      13.308  0.5890 ?              ?         
1 1 1 19  -7  0  o 26.208  1.0056 6.9959  0.5162  6.4123  0.7965  7.4184  0.6777  25.237  1.5781 27.179  1.2468 -1.942152      2.011179  
1 1 1 19  -7  1  o 27.023  1.0174 7.2897  0.5430  5.8163  0.7357  9.0525  0.8048  24.036  1.5305 30.010  1.3409 -5.973740      2.034755  
1 1 1 19  -7  2  o 20.323  1.0615 0.0000  0.0000  ?       ?       4.1445  0.4314  ?       ?      20.323  1.0615 ?              ?         
1 1 1 19  -7  3  o 47.235  2.0763 22.910  1.9580  21.896  2.6737  24.083  2.8754  46.129  2.8980 48.341  2.9740 -2.212093      4.152534  
1 1 1 19  -7  4  o 13.823  0.9782 0.0000  0.0000  ?       ?       1.9179  0.2704  ?       ?      13.823  0.9782 ?              ?         
1 1 1 19  -7  5  o 18.833  0.9398 3.7707  0.3348  2.7039  0.5127  4.5637  0.4420  16.354  1.5675 21.312  1.0371 -4.957478      1.879550  
1 1 1 19  -7  6  o 20.521  0.8381 3.8601  0.3068  5.1021  0.6207  3.4584  0.3530  22.485  1.3802 18.557  0.9510 3.928501       1.676147  
1 1 1 19  -7  7  o 4.8917  1.6667 -0.3033 0.2275  -0.2102 0.8165  -0.3112 0.2369  6.7959  3.0127 2.9876  1.4266 3.808331       3.333433  
1 1 1 19  -7  8  o 39.199  1.2236 15.664  0.9580  15.715  1.3915  15.618  1.3208  39.241  1.7731 39.157  1.6866 0.8363724E-01  2.447119  
1 1 1 19  -7  9  o 9.4226  1.0055 0.0000  0.0000  ?       ?       0.8941  0.1895  ?       ?      9.4226  1.0055 ?              ?         
1 1 1 19  -7  10 o 7.0122  1.0970 0.4359  0.1400  0.7785  0.2696  0.3093  0.1638  8.5996  1.6266 5.4248  1.4725 3.174853       2.194074  
1 1 1 19  -7  11 o 26.216  0.8532 6.9498  0.4466  6.4145  0.6160  7.5427  0.6483  25.149  1.2247 27.282  1.1881 -2.133213      1.706316  
1 1 1 19  -7  12 o 13.554  0.7045 1.7326  0.1838  1.4175  0.2255  2.3558  0.3171  11.848  0.9516 15.260  1.0392 -3.411630      1.409071  
1 1 1 19  -7  13 o 17.290  0.6062 3.0338  0.2086  2.8080  0.3023  3.2392  0.2883  16.662  0.9070 17.917  0.8044 -1.255230      1.212356  
1 1 1 19  -7  14 o 10.250  0.7180 1.0594  0.1472  1.0594  0.1472  ?       ?       10.250  0.7180 ?       ?      ?              ?         
1 1 1 19  -6  0  o 12.965  1.3408 1.2980  0.3423  4.3252  0.6233  -0.0090 0.4095  20.733  1.5031 5.1964  2.2207 15.53683       2.681547  
1 1 1 19  -6  1  o 28.201  1.4946 8.0042  0.8430  8.0042  0.8430  ?       ?       28.201  1.4946 ?       ?      ?              ?         
1 1 1 19  -6  2  o 51.978  1.5797 27.439  1.6418  27.414  2.3444  27.462  2.3001  51.947  2.2565 52.009  2.2113 -0.6178284E-01 3.159361  
1 1 1 19  -6  3  o 30.542  1.4358 9.3105  0.8696  8.2615  1.1440  10.746  1.3385  28.542  2.0041 32.541  2.0566 -3.998703      2.871554  
1 1 1 19  -6  4  f 10.895  1.0420 1.0657  0.1881  1.4426  0.4279  0.9754  0.2095  11.935  1.7925 9.8541  1.0628 2.081255       2.083915  
1 1 1 19  -6  5  o 11.109  0.9686 0.0000  0.0000  ?       ?       1.2395  0.2152  ?       ?      11.109  0.9686 ?              ?         
1 1 1 19  -6  6  o 14.841  0.8470 1.9596  0.2122  2.7215  0.4722  1.7669  0.2375  16.415  1.4382 13.267  0.8951 3.148254       1.694009  
1 1 1 19  -6  7  o 18.599  1.2695 0.0000  0.0000  ?       ?       3.4918  0.4722  ?       ?      18.599  1.2695 ?              ?         
1 1 1 19  -6  8  o 27.289  0.8966 7.3805  0.4779  8.1860  0.7789  6.8943  0.6052  28.436  1.3696 26.142  1.1575 2.294033       1.793237  
1 1 1 19  -6  9  o 8.2230  0.9701 0.6978  0.1418  0.6955  0.2589  0.6988  0.1695  8.1179  1.6519 8.3280  1.0175 -0.2101030     1.940180  
1 1 1 19  -6  10 o 2.8486  1.3448 -0.2345 0.2033  -0.2345 0.2033  ?       ?       2.8486  1.3448 ?       ?      ?              ?         
1 1 1 19  -6  11 o 13.959  0.5823 1.9657  0.1606  1.9313  0.2459  1.9914  0.2120  13.844  0.8881 14.073  0.7534 -0.2286463     1.164575  
1 1 1 19  -6  12 o 19.147  0.8419 3.6699  0.3189  3.3675  0.4157  4.1025  0.4972  18.215  1.1410 20.078  1.2382 -1.863411      1.683744  
1 1 1 19  -6  13 o 26.170  0.8667 6.8908  0.4501  5.9727  0.5962  8.1071  0.6862  24.172  1.2333 28.169  1.2181 -3.997202      1.733409  
1 1 1 19  -6  14 o 13.547  0.5258 1.8790  0.1402  1.6432  0.2090  2.0721  0.1890  12.750  0.8195 14.344  0.6589 -1.594769      1.051551  
1 1 1 19  -5  0  f 16.836  1.5912 2.8545  0.5358  2.8545  0.5358  ?       ?       16.836  1.5912 ?       ?      ?              ?         
1 1 1 19  -5  1  o 29.222  1.1218 8.4143  0.6406  7.7792  0.8110  9.4681  1.0447  27.804  1.4584 30.639  1.7049 -2.835228      2.243591  
1 1 1 19  -5  2  o 35.769  1.2025 12.507  0.8384  11.232  1.0531  14.715  1.3854  33.381  1.5773 38.158  1.8154 -4.777039      2.404901  
1 1 1 19  -5  3  o 5.5203  1.6730 0.0038  0.3150  -0.0383 0.5457  0.0248  0.3858  5.8968  2.5427 5.1439  2.1750 0.7528634      3.346086  
1 1 1 19  -5  4  o 24.012  0.9802 5.7428  0.4672  5.2817  0.6162  6.3664  0.7166  22.897  1.3455 25.127  1.4259 -2.230185      1.960470  
1 1 1 19  -5  5  o 32.052  1.0912 10.299  0.6942  9.7024  0.9169  11.099  1.0626  30.989  1.4794 33.115  1.6044 -2.126070      2.182417  
1 1 1 19  -5  6  o 15.465  0.8248 2.5588  0.2383  1.8786  0.3797  3.0007  0.3061  13.641  1.3920 17.289  0.8852 -3.648276      1.649602  
1 1 1 19  -5  7  o 49.075  3.0677 0.0000  0.0000  ?       ?       25.494  3.0109  ?       ?      49.075  3.0677 ?              ?         
1 1 1 19  -5  8  o 27.672  0.8906 7.4327  0.4738  8.8390  0.8138  6.7116  0.5827  29.545  1.3772 25.798  1.1294 3.747272       1.781128  
1 1 1 19  -5  9  o 11.450  0.6559 1.2310  0.1421  1.6001  0.2562  1.0670  0.1708  12.599  1.0168 10.302  0.8288 2.297125       1.311792  
1 1 1 19  -5  10 o 9.2677  0.6289 0.8788  0.1134  0.7953  0.1775  0.9364  0.1474  8.8817  0.9994 9.6537  0.7637 -0.7720537     1.257734  
1 1 1 19  -5  11 o 12.016  0.5413 1.4483  0.1280  1.4736  0.2004  1.4309  0.1664  12.098  0.8282 11.934  0.6971 0.1648884      1.082581  
1 1 1 19  -5  12 o 7.3434  0.6164 0.5601  0.0878  0.4287  0.1291  0.6733  0.1198  6.5084  0.9917 8.1783  0.7325 -1.669860      1.232862  
1 1 1 19  -5  13 o 10.289  0.5258 1.0714  0.1046  1.0532  0.1707  1.0823  0.1323  10.207  0.8362 10.371  0.6378 -0.1631918     1.051636  
1 1 1 19  -5  14 o 21.506  0.6993 4.7082  0.3002  4.5076  0.4321  4.8953  0.4173  21.049  1.0265 21.963  0.9501 -0.9133511     1.398656  
1 1 1 19  -4  0  o 76.237  2.3311 59.910  3.5534  59.209  4.9568  60.650  5.0967  75.798  3.2697 76.677  3.3235 -0.8791351     4.662262  
1 1 1 19  -4  1  o 22.879  0.9593 5.2638  0.4389  5.3372  0.6227  5.1913  0.6188  23.038  1.3514 22.720  1.3619 0.3182716      1.918560  
1 1 1 19  -4  2  o 17.754  0.9479 3.1714  0.3361  3.1683  0.4882  3.1743  0.4635  17.743  1.3757 17.765  1.3044 -0.2244568E-01 1.895779  
1 1 1 19  -4  3  o 9.0019  1.4430 0.9030  0.2767  0.3142  0.4191  1.3578  0.3684  6.4068  2.4096 11.597  1.5882 -5.190254      2.885932  
1 1 1 19  -4  4  o 5.2723  1.3018 0.1126  0.2188  -0.4496 0.3408  0.5072  0.2855  3.5771  1.7089 6.9675  1.9644 -3.390346      2.603675  
1 1 1 19  -4  5  o 20.445  0.8564 4.1349  0.3470  4.8410  0.5350  3.6221  0.4560  21.924  1.2202 18.966  1.2021 2.957897       1.712874  
1 1 1 19  -4  6  o 11.962  0.8873 1.4253  0.2106  1.7007  0.3164  1.2061  0.2822  12.990  1.2179 10.934  1.2907 2.055950       1.774623  
1 1 1 19  -4  7  o 27.292  1.6707 7.3037  0.8591  6.5616  1.0319  8.9795  1.5506  25.276  2.0412 29.307  2.6455 -4.031326      3.341444  
1 1 1 19  -4  8  o 16.851  0.6767 2.8919  0.2250  2.4033  0.3234  3.3499  0.3132  15.445  1.0471 18.257  0.8577 -2.812099      1.353496  
1 1 1 19  -4  9  o 6.6413  1.2914 0.4617  0.1654  0.4617  0.1654  ?       ?       6.6413  1.2914 ?       ?      ?              ?         
1 1 1 19  -4  10 o 5.6793  1.2252 0.3394  0.1352  0.3394  0.1352  ?       ?       5.6793  1.2252 ?       ?      ?              ?         
1 1 1 19  -4  11 o 9.5519  0.6091 0.0000  0.0000  ?       ?       0.9159  0.1164  ?       ?      9.5519  0.6091 ?              ?         
1 1 1 19  -4  12 o 18.567  0.8190 3.4526  0.3010  3.1336  0.3930  3.9056  0.4683  17.556  1.1192 19.577  1.1961 -2.021156      1.638085  
1 1 1 19  -4  13 o 23.155  0.7762 5.4830  0.3571  5.2940  0.5308  5.6392  0.4826  22.761  1.1660 23.549  1.0247 -0.7878304     1.552318  
1 1 1 19  -4  14 o 18.610  0.8266 0.0000  0.0000  ?       ?       3.5057  0.3077  ?       ?      18.610  0.8266 ?              ?         
1 1 1 19  -3  0  o 27.674  1.0195 7.7052  0.5642  7.7653  0.8050  7.6471  0.7910  27.780  1.4489 27.569  1.4346 0.2104759      2.039000  
1 1 1 19  -3  1  o 24.933  0.9699 6.2547  0.4828  6.2609  0.6643  6.2477  0.7030  24.950  1.3312 24.915  1.4108 0.3507042E-01  1.939744  
1 1 1 19  -3  2  o 25.481  0.9742 6.4899  0.4943  7.3814  0.7325  5.7445  0.6699  27.079  1.3526 23.883  1.4024 3.196386       1.948386  
1 1 1 19  -3  3  o 25.140  1.1806 5.9424  0.5621  7.8307  1.0125  5.1013  0.6758  27.796  1.8213 22.483  1.5028 5.313387       2.361281  
1 1 1 19  -3  4  o 20.384  0.9149 4.2155  0.3704  4.5706  0.5106  3.8209  0.5382  21.308  1.1983 19.460  1.3828 1.847246       1.829760  
1 1 1 19  -3  5  o 31.013  1.0304 9.6772  0.6378  10.419  0.9385  9.0405  0.8695  32.112  1.4612 29.913  1.4533 2.198044       2.060900  
1 1 1 19  -3  6  o 11.463  1.1651 0.0000  0.0000  ?       ?       1.3247  0.2671  ?       ?      11.463  1.1651 ?              ?         
1 1 1 19  -3  7  o 24.720  0.8947 6.1834  0.4417  6.5170  0.6213  5.8427  0.6279  25.403  1.2230 24.037  1.3061 1.366550       1.789324  
1 1 1 19  -3  8  o 7.9803  2.3290 0.0819  0.5166  -0.1535 0.5835  0.9351  1.1109  5.7448  2.5468 10.216  3.9001 -4.471153      4.658032  
1 1 1 19  -3  9  o 16.277  0.7096 2.6645  0.2299  2.6116  0.3087  2.7304  0.3443  16.102  0.9587 16.452  1.0464 -0.3507767     1.419113  
1 1 1 19  -3  10 o 13.720  0.5564 1.8827  0.1509  1.5112  0.2053  2.3188  0.2224  12.251  0.8380 15.188  0.7323 -2.936902      1.112839  
1 1 1 19  -3  11 o 6.7757  0.7329 0.5479  0.0822  0.3114  0.1432  0.6643  0.1005  5.4185  1.3293 8.1328  0.6178 -2.714272      1.465840  
1 1 1 19  -3  12 o 19.166  0.7417 3.7352  0.2681  3.7241  0.4630  3.7408  0.3287  19.093  1.2125 19.238  0.8544 -0.1450977     1.483305  
1 1 1 19  -3  13 o 33.568  1.0489 11.657  0.7038  11.269  0.9758  12.077  1.0161  32.991  1.4788 34.146  1.4880 -1.155113      2.097836  
1 1 1 19  -3  14 o 8.5335  1.3094 1.0860  0.2129  0.1242  0.4723  1.3312  0.2385  5.6624  2.4010 11.405  1.0456 -5.742185      2.618774  
1 1 1 19  -3  15 o 12.440  0.6266 0.0000  0.0000  ?       ?       1.5646  0.1559  ?       ?      12.440  0.6266 ?              ?         
1 1 1 19  -2  0  o 64.372  1.9696 42.413  2.5336  43.676  3.6762  41.271  3.4966  65.266  2.8163 63.478  2.7542 1.788082       3.939176  
1 1 1 19  -2  1  o 45.003  1.4113 20.351  1.2630  22.285  1.9155  18.864  1.6798  46.862  2.0438 43.144  1.9467 3.717808       2.822573  
1 1 1 19  -2  2  o 26.401  0.9714 7.0219  0.5127  7.2725  0.7282  6.7754  0.7221  26.871  1.3550 25.931  1.3923 0.9398689      1.942808  
1 1 1 19  -2  3  o 37.593  1.4576 14.105  1.0256  15.248  1.8322  13.583  1.2377  38.564  2.3755 36.621  1.6899 1.943359       2.915294  
1 1 1 19  -2  4  o 40.540  1.7564 16.894  1.4222  17.451  2.0759  16.402  1.9524  41.150  2.5223 39.930  2.4448 1.219894       3.512714  
1 1 1 19  -2  5  o 25.848  0.9011 6.6834  0.4638  7.4264  0.6952  6.0873  0.6227  27.131  1.2812 24.565  1.2675 2.565205       1.802227  
1 1 1 19  -2  6  o 19.680  0.8159 3.7569  0.3148  4.7838  0.5084  3.1181  0.4010  21.776  1.1674 17.584  1.1401 4.191526       1.631765  
1 1 1 19  -2  7  o 32.109  1.0387 10.461  0.6669  10.746  0.9454  10.179  0.9409  32.549  1.4522 31.669  1.4855 0.8803558      2.077453  
1 1 1 19  -2  8  o 26.125  1.6307 7.2070  0.8362  8.6165  1.1723  5.7467  1.1932  28.881  2.0295 23.369  2.5530 5.511372       3.261389  
1 1 1 19  -2  9  o 9.1844  0.6316 0.8606  0.1144  0.7230  0.1657  0.9860  0.1582  8.4669  0.9785 9.9019  0.7989 -1.435059      1.263254  
1 1 1 19  -2  10 o 19.755  0.7922 3.9103  0.3102  3.6609  0.4072  4.2549  0.4787  19.023  1.0703 20.487  1.1683 -1.463095      1.584443  
1 1 1 19  -2  11 o 1.9385  0.9127 0.0000  0.0000  ?       ?       -0.1031 0.0924  ?       ?      1.9385  0.9127 ?              ?         
1 1 1 19  -2  12 o 27.719  0.8758 7.8747  0.4853  7.6812  0.6911  8.0628  0.6816  27.370  1.2626 28.068  1.2142 -0.6977253     1.751662  
1 1 1 19  -2  13 o 8.7903  0.6966 0.7529  0.1141  0.8758  0.2087  0.7005  0.1363  9.2588  1.1270 8.3219  0.8192 0.9368925      1.393287  
1 1 1 19  -1  0  o 60.903  1.8628 37.939  2.2665  39.293  3.3022  36.733  3.1165  61.911  2.6669 59.895  2.6016 2.015808       3.725660  
1 1 1 19  -1  1  o 8.9141  1.7365 0.8305  0.2985  0.8305  0.2985  ?       ?       8.9141  1.7365 ?       ?      ?              ?         
1 1 1 19  -1  2  o 23.772  0.8730 5.6472  0.4135  6.2215  0.6174  5.1799  0.5569  24.859  1.2417 22.685  1.2274 2.174475       1.745997  
1 1 1 19  -1  3  o 50.022  1.5400 25.584  1.5405  26.032  2.2004  25.152  2.1574  50.451  2.1807 49.594  2.1750 0.8576927      3.079983  
1 1 1 19  -1  4  o 27.057  1.0798 7.3928  0.5687  7.4749  0.9181  7.3416  0.7245  27.143  1.6913 26.972  1.3431 0.1712036      2.159701  
1 1 1 19  -1  5  o 8.4005  0.8834 0.7174  0.1432  0.8840  0.2116  0.5766  0.1945  9.3645  1.1299 7.4364  1.3583 1.928148       1.766843  
1 1 1 19  -1  6  o 45.746  1.7570 21.405  1.4944  22.832  2.6890  20.768  1.7975  46.512  2.8907 44.980  1.9981 1.531796       3.513999  
1 1 1 19  -1  8  o 22.903  1.1489 5.3010  0.5263  5.3010  0.5263  ?       ?       22.903  1.1489 ?       ?      ?              ?         
1 1 1 19  -1  9  o 11.735  1.8732 1.7495  0.5146  2.7076  0.6428  0.0410  0.8584  16.147  1.9907 7.3234  3.1739 8.823180       3.746499  
1 1 1 19  -1  10 o 6.6440  0.8232 0.5030  0.0995  0.2891  0.1546  0.6542  0.1300  5.2303  1.4353 8.0578  0.8068 -2.827497      1.646462  
1 1 1 19  -1  11 o 11.470  0.9511 1.3330  0.2182  1.3330  0.2182  ?       ?       11.470  0.9511 ?       ?      ?              ?         
1 1 1 19  -1  12 o 3.6391  0.9759 0.1025  0.0902  0.0753  0.1775  0.1119  0.1047  3.7901  1.5257 3.4882  1.2174 0.3019192      1.951876  
1 1 1 19  -1  13 o 5.9802  1.0646 0.2765  0.1118  0.6589  0.2507  0.1814  0.1250  7.7613  1.6630 4.1991  1.3297 3.562206       2.129210  
1 1 1 19  -1  14 o 3.1257  0.8714 0.0161  0.1003  -0.5944 0.2379  0.1482  0.1107  2.4272  1.2103 3.8241  1.2541 -1.396876      1.742845  
1 1 1 19  -1  15 o 5.5238  1.0661 0.0000  0.0000  ?       ?       0.3243  0.1136  ?       ?      5.5238  1.0661 ?              ?         
1 1 1 19  0   0  o 26.850  1.3148 7.2581  0.7061  7.2581  0.7061  ?       ?       26.850  1.3148 ?       ?      ?              ?         
1 1 1 19  0   2  f 18.059  1.1680 0.0000  0.0000  ?       ?       3.2826  0.4219  ?       ?      18.059  1.1680 ?              ?         
1 1 1 19  0   3  o 23.323  1.1591 5.4761  0.5407  5.4761  0.5407  ?       ?       23.323  1.1591 ?       ?      ?              ?         
1 1 1 19  0   4  o 9.4795  0.7532 0.8931  0.1417  1.0001  0.2176  0.8144  0.1867  9.9644  1.0918 8.9946  1.0378 0.9698114      1.506344  
1 1 1 19  0   5  o 39.397  1.7107 16.049  1.3432  16.951  2.0032  15.313  1.8104  40.360  2.4817 38.435  2.3552 1.924709       3.421383  
1 1 1 19  0   6  o 33.694  1.5332 11.548  1.0105  12.650  1.6354  10.867  1.2852  34.880  2.3443 32.509  1.9767 2.371048       3.066415  
1 1 1 19  0   7  o 19.393  0.7359 3.7978  0.2851  3.9756  0.4003  3.6150  0.4060  19.859  1.0079 18.927  1.0726 0.9321041      1.471811  
1 1 1 19  0   8  o 15.489  0.9383 2.4191  0.2907  2.4191  0.2907  ?       ?       15.489  0.9383 ?       ?      ?              ?         
1 1 1 19  0   9  o 17.606  1.7223 4.0607  0.4075  4.5121  0.4564  2.2848  0.9052  21.112  1.0810 14.100  3.2705 7.011411       3.444555  
1 1 1 19  0   10 o 11.355  2.5615 1.4490  0.5679  1.4490  0.5679  ?       ?       11.355  2.5615 ?       ?      ?              ?         
1 1 1 19  0   11 o 2.5997  1.2330 -0.2036 0.1728  -0.2036 0.1728  ?       ?       2.5997  1.2330 ?       ?      ?              ?         
1 1 1 19  0   12 o 10.265  0.7126 1.0654  0.1395  1.0957  0.2372  1.0495  0.1725  10.350  1.1461 10.181  0.8470 0.1687012      1.425137  
1 1 1 19  0   13 o 15.167  0.9579 0.0000  0.0000  ?       ?       2.3541  0.2906  ?       ?      15.167  0.9579 ?              ?         
1 1 1 19  0   14 o 6.2314  1.0558 0.4954  0.1376  0.1462  0.2557  0.6377  0.1633  4.5962  1.8390 7.8666  1.0379 -3.270438      2.111654  
1 1 1 19  0   15 o 6.2329  1.9621 0.4430  0.2725  0.4430  0.2725  ?       ?       6.2329  1.9621 ?       ?      ?              ?         
1 1 1 19  1   0  o 39.308  1.2307 15.638  0.9667  16.279  1.4024  15.057  1.3344  40.072  1.7499 38.544  1.7310 1.527657       2.461419  
1 1 1 19  1   1  o 28.849  0.9647 8.1799  0.5480  9.6753  0.8736  7.2097  0.7037  30.958  1.4110 26.740  1.3158 4.217682       1.929328  
1 1 1 19  1   2  o 18.131  0.7394 3.2986  0.2676  3.6121  0.3873  3.0121  0.3701  18.956  1.0215 17.306  1.0694 1.650171       1.478874  
1 1 1 19  1   3  o 12.092  0.9315 0.0000  0.0000  ?       ?       1.4699  0.2253  ?       ?      12.092  0.9315 ?              ?         
1 1 1 19  1   4  o 22.722  0.8051 5.1989  0.3651  5.0918  0.4980  5.3234  0.5367  22.475  1.1079 22.969  1.1683 -0.4949284     1.610116  
1 1 1 19  1   5  o 32.553  1.0590 10.750  0.6888  10.474  0.9487  11.058  1.0016  32.119  1.4768 32.988  1.5182 -0.8688126     2.117983  
1 1 1 19  1   6  o 20.004  0.8851 4.0516  0.3541  3.9678  0.4994  4.1364  0.5021  19.794  1.2615 20.214  1.2419 -0.4201336     1.770226  
1 1 1 19  1   7  o 10.044  0.6333 0.9488  0.1215  1.2521  0.2142  0.8048  0.1476  11.144  0.9611 8.9443  0.8249 2.199842       1.266524  
1 1 1 19  1   8  o 24.939  0.8860 6.3209  0.4412  6.7549  0.6263  5.8932  0.6217  25.801  1.2136 24.076  1.2912 1.724844       1.772027  
1 1 1 19  1   9  o 17.602  0.7031 3.0798  0.2444  2.7970  0.3167  3.4965  0.3844  16.630  0.9521 18.575  1.0348 -1.944721      1.406144  
1 1 1 19  1   10 f 22.833  2.1924 0.0000  0.0000  ?       ?       5.6015  1.0012  ?       ?      22.833  2.1924 ?              ?         
1 1 1 19  1   12 o 23.192  0.8495 5.5291  0.3930  6.0445  0.5800  5.0914  0.5344  24.188  1.1990 22.196  1.2039 1.991695       1.699087  
1 1 1 19  1   13 o 14.108  0.8647 2.0242  0.2372  1.4530  0.3121  2.8050  0.3650  11.758  1.3273 16.458  1.1087 -4.699841      1.729467  
1 1 1 19  1   14 o 14.905  1.2184 2.3150  0.3632  2.3150  0.3632  ?       ?       14.905  1.2184 ?       ?      ?              ?         
1 1 1 19  1   15 o 7.0835  1.4340 0.0000  0.0000  ?       ?       0.5522  0.1961  ?       ?      7.0835  1.4340 ?              ?         
1 1 1 19  2   0  o 48.042  1.4787 23.465  1.4167  24.879  2.1029  22.289  1.9169  49.343  2.1310 46.741  2.0506 2.601444       2.957325  
1 1 1 19  2   1  o 35.682  1.1369 12.905  0.8112  13.033  1.1399  12.774  1.1547  35.867  1.5891 35.498  1.6263 0.3681946      2.273794  
1 1 1 19  2   2  o 8.6182  0.7685 0.7521  0.1317  0.6746  0.1889  0.8255  0.1837  8.1796  1.1547 9.0569  1.0143 -0.8773346     1.536931  
1 1 1 19  2   3  o 21.878  1.0777 4.8231  0.4716  4.8231  0.4716  ?       ?       21.878  1.0777 ?       ?      ?              ?         
1 1 1 19  2   4  o 15.961  0.9389 2.5631  0.2997  2.5631  0.2997  ?       ?       15.961  0.9389 ?       ?      ?              ?         
1 1 1 19  2   5  o 16.492  0.6609 2.7343  0.2178  2.8580  0.3160  2.6224  0.3006  16.846  0.9380 16.138  0.9313 0.7085285      1.321781  
1 1 1 19  2   6  o 5.3028  0.9252 0.2972  0.0947  0.2869  0.1593  0.3027  0.1177  5.2331  1.4645 5.3725  1.1310 -0.1394157     1.850364  
1 1 1 19  2   7  o 7.7559  0.8252 0.6661  0.1150  0.4587  0.1826  0.8026  0.1481  6.5832  1.4269 8.9286  0.8295 -2.345439      1.650450  
1 1 1 19  2   8  o 18.615  1.1632 0.0000  0.0000  ?       ?       3.5216  0.4331  ?       ?      18.615  1.1632 ?              ?         
1 1 1 19  2   9  o 18.049  0.7258 3.1712  0.2563  2.6355  0.3246  4.0583  0.4177  16.114  1.0073 19.984  1.0452 -3.870699      1.451580  
1 1 1 19  2   10 o 3.3510  1.4744 -0.0406 0.1910  -0.0406 0.1910  ?       ?       3.3510  1.4744 ?       ?      ?              ?         
1 1 1 19  2   11 o 4.7814  2.3137 0.0000  0.0000  ?       ?       -0.9044 0.6813  ?       ?      4.7814  2.3137 ?              ?         
1 1 1 19  2   12 o 18.337  1.0833 0.0000  0.0000  ?       ?       3.4668  0.3973  ?       ?      18.337  1.0833 ?              ?         
1 1 1 19  2   13 o 14.160  0.8018 2.0842  0.2236  2.0087  0.3438  2.1396  0.2943  13.891  1.2375 14.428  1.0199 -0.5369177     1.603596  
1 1 1 19  2   14 o 3.5881  1.1331 -0.0369 0.1558  -0.1434 0.2934  0.0049  0.1839  3.7588  1.7206 3.4174  1.4749 0.3414333      2.266188  
1 1 1 19  2   15 o 4.6105  1.2208 0.1825  0.1745  -0.4632 0.3987  0.3354  0.1940  3.7533  1.8063 5.4678  1.6427 -1.714475      2.441544  
1 1 1 19  3   0  o 34.791  1.3938 12.179  0.8933  12.860  1.6337  11.889  1.0669  35.334  2.3119 34.248  1.5576 1.086224       2.787599  
1 1 1 19  3   1  o 11.649  0.6750 1.3527  0.1561  1.1400  0.2110  1.6099  0.2320  10.644  0.9911 12.654  0.9167 -2.010472      1.350059  
1 1 1 19  3   2  o 29.195  0.9741 8.5326  0.5631  7.9777  0.7373  9.3098  0.8725  28.085  1.3125 30.305  1.4396 -2.219683      1.948122  
1 1 1 19  3   3  o 37.336  1.1782 14.101  0.8756  15.415  1.3195  13.066  1.1705  38.864  1.6975 35.808  1.6344 3.056786       2.356428  
1 1 1 19  3   4  o 7.7658  1.0682 0.6086  0.1659  0.6086  0.1659  ?       ?       7.7658  1.0682 ?       ?      ?              ?         
1 1 1 19  3   5  o 26.943  1.0516 7.3810  0.5483  7.4595  0.8980  7.3343  0.6923  26.994  1.6632 26.892  1.2873 0.1024094      2.103201  
1 1 1 19  3   8  o 23.782  1.5152 5.8419  0.7207  5.8419  0.7207  ?       ?       23.782  1.5152 ?       ?      ?              ?         
1 1 1 19  3   9  o 10.357  0.6956 1.0449  0.1382  1.2468  0.2387  0.9431  0.1695  11.062  1.0790 9.6515  0.8781 1.410693       1.391147  
1 1 1 19  3   10 o 17.025  0.7309 2.9448  0.2482  3.0885  0.3677  2.8245  0.3364  17.398  1.0566 16.652  1.0102 0.7457886      1.461825  
1 1 1 19  3   11 o 4.5550  1.4889 0.0000  0.0000  ?       ?       0.2145  0.1560  ?       ?      4.5550  1.4889 ?              ?         
1 1 1 19  3   12 f 13.808  0.7978 1.9648  0.2128  2.0151  0.3508  1.9355  0.2676  13.886  1.2632 13.729  0.9746 0.1564531      1.595520  
1 1 1 19  3   13 o 6.0954  1.5303 0.2655  0.1718  0.7278  0.4766  0.1964  0.1842  7.6944  2.6026 4.4964  1.6105 3.198036       3.060557  
1 1 1 19  3   14 o 2.6084  0.9131 -0.4823 0.1697  -0.7842 0.3088  -0.3517 0.2030  2.7097  1.3549 2.5071  1.2246 0.2026234      1.826293  
1 1 1 19  3   15 f 16.721  1.0596 2.6866  0.3092  3.8193  0.6521  2.3580  0.3512  18.475  1.7649 14.967  1.1732 3.507512       2.119279  
1 1 1 19  4   0  o 11.922  1.6217 2.4235  0.3091  2.8319  0.3334  -0.0740 0.8245  16.774  0.9939 7.0692  3.0874 9.704717       3.243400  
1 1 1 19  4   1  f 42.277  1.9661 18.800  1.6621  19.056  2.3397  18.540  2.3615  42.592  2.7466 41.961  2.8139 0.6309204      3.932124  
1 1 1 19  4   2  o 28.818  0.9534 8.3686  0.5478  9.1210  0.8134  7.7441  0.7411  29.994  1.3560 27.642  1.3405 2.352255       1.906724  
1 1 1 19  4   3  o 31.305  1.0285 9.8584  0.6401  10.988  0.9717  8.9926  0.8509  32.863  1.4784 29.747  1.4302 3.116648       2.056979  
1 1 1 19  4   4  o 9.9696  0.9590 1.0020  0.1912  1.0020  0.1912  ?       ?       9.9696  0.9590 ?       ?      ?              ?         
1 1 1 19  4   5  o 9.9156  2.5710 1.0851  0.5140  1.0851  0.5140  ?       ?       9.9156  2.5710 ?       ?      ?              ?         
1 1 1 19  4   6  o 13.010  0.6542 1.6988  0.1696  1.8378  0.2535  1.5861  0.2282  13.487  0.9398 12.533  0.9104 0.9536438      1.308495  
1 1 1 19  4   7  o 29.268  1.3581 8.7903  0.7950  8.7903  0.7950  ?       ?       29.268  1.3581 ?       ?      ?              ?         
1 1 1 19  4   8  o 10.700  0.8748 0.0000  0.0000  ?       ?       1.1590  0.1872  ?       ?      10.700  0.8748 ?              ?         
1 1 1 19  4   10 o 17.903  0.9228 3.2477  0.3256  2.6834  0.4225  4.0735  0.5111  16.034  1.3175 19.771  1.2925 -3.736944      1.845667  
1 1 1 19  4   11 o 7.5916  1.1195 0.5555  0.1539  0.8994  0.2906  0.4214  0.1814  9.0047  1.6761 6.1784  1.4845 2.826300       2.238984  
1 1 1 19  4   12 o 11.084  1.4681 1.3076  0.3254  1.3076  0.3254  ?       ?       11.084  1.4681 ?       ?      ?              ?         
1 1 1 19  4   13 o 7.5209  1.5507 0.0000  0.0000  ?       ?       0.6295  0.2253  ?       ?      7.5209  1.5507 ?              ?         
1 1 1 19  4   14 o 5.5069  1.7323 0.0551  0.3871  0.1807  0.5050  -0.1237 0.6027  5.6738  2.4464 5.3399  2.4534 0.3338590      3.464653  
1 1 1 19  4   15 o 7.3821  1.9977 0.7321  0.4038  0.7107  0.5080  0.7689  0.6657  7.2984  2.6681 7.4657  2.9740 -0.1673040     3.995399  
1 1 1 19  5   0  o 27.153  0.9199 7.4672  0.4991  7.6327  0.6965  7.2924  0.7157  27.471  1.2676 26.836  1.3335 0.6356049      1.839899  
1 1 1 19  5   1  o 24.013  0.8380 5.7757  0.4005  6.4878  0.6016  5.2088  0.5368  25.329  1.1876 22.696  1.1825 2.632433       1.675923  
1 1 1 19  5   2  o 16.487  1.5410 2.8263  0.5019  2.8576  0.6629  2.7842  0.7682  16.644  1.9915 16.331  2.3521 0.3135204      3.081963  
1 1 1 19  5   3  o 20.853  1.5641 4.4671  0.6242  6.4995  0.9504  2.9254  0.8278  25.076  1.8950 16.629  2.4889 8.447557       3.128238  
1 1 1 19  5   4  o 13.497  0.9478 1.8381  0.2559  1.8381  0.2559  ?       ?       13.497  0.9478 ?       ?      ?              ?         
1 1 1 19  5   5  o 22.880  0.8025 5.3141  0.3671  5.5168  0.5245  5.1195  0.5140  23.311  1.1251 22.450  1.1447 0.8610344      1.605036  
1 1 1 19  5   6  o 24.005  0.8470 5.7302  0.4001  5.0798  0.5127  6.7430  0.6398  22.327  1.1482 25.682  1.2456 -3.354376      1.694021  
1 1 1 19  5   7  o 16.296  1.0485 0.0000  0.0000  ?       ?       2.7028  0.3417  ?       ?      16.296  1.0485 ?              ?         
1 1 1 19  5   8  o 3.2867  1.0132 -0.1367 0.1207  0.1341  0.2236  -0.2481 0.1434  4.4240  1.7355 2.1494  1.0459 2.274608       2.026313  
1 1 1 19  5   9  o 13.002  0.9628 0.0000  0.0000  ?       ?       1.7295  0.2504  ?       ?      13.002  0.9628 ?              ?         
1 1 1 19  5   10 o 8.5677  1.0784 0.0000  0.0000  ?       ?       0.7593  0.1848  ?       ?      8.5677  1.0784 ?              ?         
1 1 1 19  5   11 o 11.991  0.9762 1.2437  0.2017  2.1243  0.4459  1.0171  0.2262  14.080  1.5835 9.9024  1.1422 4.177512       1.952478  
1 1 1 19  5   12 o 11.881  1.2127 0.0000  0.0000  ?       ?       1.4813  0.2882  ?       ?      11.881  1.2127 ?              ?         
1 1 1 19  5   13 o 6.9371  1.1935 0.6072  0.2125  -0.0837 0.3590  0.9796  0.2636  4.3094  1.9492 9.5649  1.3779 -5.255469      2.387069  
1 1 1 19  5   14 o 2.7803  0.9715 -0.5711 0.1997  -0.9798 0.3414  -0.3586 0.2462  2.7056  1.3645 2.8549  1.3833 -0.1492989     1.943027  
1 1 1 19  5   15 o 15.125  2.3556 0.0000  0.0000  ?       ?       2.8125  0.7126  ?       ?      15.125  2.3556 ?              ?         
1 1 1 19  6   0  o 25.841  0.8898 6.7556  0.4597  6.5773  0.6381  6.9480  0.6627  25.488  1.2517 26.193  1.2651 -0.7050972     1.779663  
1 1 1 19  6   1  o 18.846  0.7082 3.5821  0.2669  3.5971  0.3819  3.5678  0.3730  18.883  1.0112 18.809  0.9917 0.7389832E-01  1.416312  
1 1 1 19  6   2  o 18.388  1.0071 3.4143  0.3704  3.4143  0.3704  ?       ?       18.388  1.0071 ?       ?      ?              ?         
1 1 1 19  6   3  o 25.670  0.8762 6.6853  0.4483  6.5665  0.6068  6.8279  0.6651  25.435  1.1929 25.906  1.2836 -0.4710865     1.752373  
1 1 1 19  6   4  o 14.937  1.2562 1.1714  0.2367  0.9181  0.2458  4.4010  0.8778  9.4820  1.2963 20.392  2.1523 -10.90996      2.512493  
1 1 1 19  6   5  o 15.463  1.5200 2.5120  0.4591  2.3590  0.5827  2.7624  0.7456  14.941  1.9499 15.984  2.3324 -1.043244      3.040046  
1 1 1 19  6   6  o 5.0902  0.8052 -0.0499 0.1228  0.7073  0.2167  -0.4078 0.1490  8.2962  1.3060 1.8843  0.9421 6.411870       1.610371  
1 1 1 19  6   7  o 15.128  0.7371 2.3313  0.2228  2.3617  0.3229  2.3037  0.3079  15.217  1.0609 15.039  1.0237 0.1778002      1.474268  
1 1 1 19  6   8  o 13.582  1.0806 1.8987  0.2935  1.8987  0.2935  ?       ?       13.582  1.0806 ?       ?      ?              ?         
1 1 1 19  6   9  o 7.0387  1.1295 0.4768  0.1471  0.8006  0.2735  0.3450  0.1745  8.4878  1.6706 5.5895  1.5206 2.898330       2.259032  
1 1 1 19  6   10 o 11.763  1.4103 1.4609  0.3318  1.4609  0.3318  ?       ?       11.763  1.4103 ?       ?      ?              ?         
1 1 1 19  6   11 o 6.4024  1.5966 0.0000  0.0000  ?       ?       0.4611  0.2040  ?       ?      6.4024  1.5966 ?              ?         
1 1 1 19  6   12 o 7.3895  1.2690 0.6699  0.1929  0.4132  0.3203  0.8160  0.2416  6.0482  2.1278 8.7307  1.3836 -2.682488      2.538056  
1 1 1 19  6   13 o 3.1252  1.0991 -0.6349 0.2399  -1.3013 0.4994  -0.4349 0.2736  3.3156  1.6684 2.9349  1.4313 0.3807032      2.198195  
1 1 1 19  6   14 o 5.7982  2.2275 0.3610  0.3643  0.3610  0.3643  ?       ?       5.7982  2.2275 ?       ?      ?              ?         
1 1 1 19  6   15 o 7.6057  1.5389 0.2029  0.2235  1.9008  0.6022  -0.0685 0.2407  11.708  2.6353 3.5035  1.5898 8.204529       3.077723  
1 1 1 19  7   0  o 8.3088  0.7726 0.6341  0.1221  0.9407  0.2170  0.4921  0.1477  9.6405  1.1256 6.9772  1.0586 2.663292       1.545188  
1 1 1 19  7   1  o 19.802  0.7658 3.9381  0.3021  3.6413  0.4058  4.3070  0.4525  18.974  1.0693 20.629  1.0966 -1.655590      1.531689  
1 1 1 19  7   2  o 7.3315  0.9579 0.0000  0.0000  ?       ?       0.5433  0.1405  ?       ?      7.3315  0.9579 ?              ?         
1 1 1 19  7   3  o 10.589  0.7833 1.1672  0.1579  0.7538  0.2205  1.6023  0.2262  8.5876  1.2837 12.590  0.8982 -4.002202      1.566696  
1 1 1 19  7   4  o 13.244  1.0968 1.3356  0.1837  2.5575  0.6239  1.2196  0.1923  15.510  2.0113 10.978  0.8757 4.531693       2.193638  
1 1 1 19  7   5  o 8.5255  1.2989 0.7467  0.2215  0.7467  0.2215  ?       ?       8.5255  1.2989 ?       ?      ?              ?         
1 1 1 19  7   6  o 23.994  0.9661 5.9753  0.4526  6.0386  0.5828  5.8790  0.7184  24.246  1.2019 23.741  1.5129 0.5053558      1.932201  
1 1 1 19  7   7  o 11.439  1.6670 1.2946  0.3979  0.4534  0.4916  2.8923  0.6775  6.7502  2.5893 16.127  2.1003 -9.377169      3.334049  
1 1 1 19  7   8  o 8.4908  1.9404 0.8652  0.3890  0.5451  0.5229  1.2618  0.5820  7.0517  2.6805 9.9299  2.8064 -2.878237      3.880787  
1 1 1 19  7   9  o 12.952  1.0600 0.0000  0.0000  ?       ?       1.7311  0.2746  ?       ?      12.952  1.0600 ?              ?         
1 1 1 19  7   10 o 7.7439  1.5221 0.0000  0.0000  ?       ?       0.6638  0.2273  ?       ?      7.7439  1.5221 ?              ?         
1 1 1 19  7   11 o 3.9085  1.1262 -0.0769 0.1837  -0.8330 0.3291  0.2653  0.2214  2.7884  1.3942 5.0287  1.7689 -2.240295      2.252304  
1 1 1 19  7   12 f 2.6636  1.3042 0.0000  0.0000  ?       ?       -0.4096 0.2339  ?       ?      2.6636  1.3042 ?              ?         
1 1 1 19  7   14 o 7.1190  2.7998 0.7385  0.5831  0.7385  0.5831  ?       ?       7.1190  2.7998 ?       ?      ?              ?         
1 1 1 19  8   0  o 12.295  0.8794 0.0000  0.0000  ?       ?       1.5249  0.2162  ?       ?      12.295  0.8794 ?              ?         
1 1 1 19  8   1  o 3.6618  0.8904 0.0304  0.1162  -0.5532 0.2178  0.2629  0.1374  2.3390  1.1651 4.9845  1.3468 -2.645542      1.780793  
1 1 1 19  8   2  o 2.8450  0.8968 -0.0763 0.1095  -0.3274 0.2003  0.0305  0.1307  2.5746  1.2476 3.1154  1.2885 -0.5407295     1.793523  
1 1 1 19  8   3  o 10.742  0.9429 1.0402  0.1711  0.4701  0.2074  2.2534  0.3025  6.5962  1.5887 14.888  1.0161 -8.291405      1.885871  
1 1 1 19  8   5  o 14.648  0.7487 2.2117  0.2176  2.0380  0.3203  2.3604  0.2964  14.085  1.1372 15.212  0.9743 -1.126826      1.497458  
1 1 1 19  8   6  o 11.366  0.7696 1.3422  0.1704  1.2794  0.2697  1.3839  0.2199  11.101  1.2147 11.630  0.9453 -0.5291052     1.539125  
1 1 1 19  8   7  o 9.3686  1.0532 0.0000  0.0000  ?       ?       0.9058  0.1973  ?       ?      9.3686  1.0532 ?              ?         
1 1 1 19  8   8  o 11.944  0.8767 1.5083  0.1975  1.4340  0.3354  1.5477  0.2444  11.624  1.4429 12.263  0.9964 -0.6388302     1.753461  
1 1 1 19  8   9  o 11.021  1.1309 0.0000  0.0000  ?       ?       1.2667  0.2493  ?       ?      11.021  1.1309 ?              ?         
1 1 1 19  8   10 o 7.4530  1.7300 0.5225  0.4013  1.3433  0.5371  -0.5150 0.6038  10.189  2.6211 4.7172  2.2586 5.471656       3.459940  
1 1 1 19  8   11 o 5.4080  2.1301 0.2736  0.3380  0.2736  0.3380  ?       ?       5.4080  2.1301 ?       ?      ?              ?         
1 1 1 19  8   12 o 3.4191  1.6609 -0.4847 0.3589  -0.4847 0.3589  ?       ?       3.4191  1.6609 ?       ?      ?              ?         
1 1 1 19  8   13 o 9.8700  1.2801 1.0521  0.2384  1.6344  0.4130  0.7611  0.2920  11.856  1.7417 7.8836  1.8765 3.972670       2.560279  
1 1 1 19  9   0  o 20.670  0.7725 4.3035  0.3172  3.9914  0.4200  4.7183  0.4841  19.816  1.0596 21.523  1.1245 -1.707064      1.545093  
1 1 1 19  9   1  o 14.184  0.6734 2.0401  0.1910  1.9834  0.2672  2.0993  0.2731  13.982  0.9554 14.386  0.9492 -0.4038486     1.346766  
1 1 1 19  9   2  o 10.145  1.1840 1.0525  0.2402  1.0525  0.2402  ?       ?       10.145  1.1840 ?       ?      ?              ?         
1 1 1 19  9   3  o 14.365  0.7898 1.9611  0.2085  2.4978  0.3976  1.7576  0.2448  15.575  1.2763 13.154  0.9305 2.421141       1.579532  
1 1 1 19  9   4  o 24.984  0.8884 6.4762  0.4437  6.2830  0.6151  6.6857  0.6405  24.601  1.2502 25.368  1.2625 -0.7668190     1.776724  
1 1 1 19  9   5  o 21.210  1.5069 4.7810  0.6392  4.7810  0.6392  ?       ?       21.210  1.5069 ?       ?      ?              ?         
1 1 1 19  9   6  f 16.263  0.9227 2.7846  0.2962  2.6366  0.4489  2.8988  0.3942  15.811  1.4195 16.714  1.1793 -0.9022341     1.845450  
1 1 1 19  9   7  o 10.071  0.9559 1.0260  0.1848  1.2399  0.3190  0.9181  0.2266  10.772  1.4808 9.3701  1.2093 1.402071       1.911864  
1 1 1 19  9   8  o 10.513  1.0990 0.0000  0.0000  ?       ?       1.1499  0.2311  ?       ?      10.513  1.0990 ?              ?         
1 1 1 19  9   9  o 6.7097  1.3507 0.4883  0.1856  0.7099  0.3131  0.3682  0.2305  7.7221  2.0088 5.6974  1.8062 2.024687       2.701375  
1 1 1 19  9   10 o 8.8030  1.4640 0.0000  0.0000  ?       ?       0.8404  0.2578  ?       ?      8.8030  1.4640 ?              ?         
1 1 1 19  9   11 f 4.5129  1.8380 0.0000  0.0000  ?       ?       0.1491  0.2616  ?       ?      4.5129  1.8380 ?              ?         
1 1 1 19  9   12 o 10.728  1.5016 1.4647  0.4680  3.3780  0.6541  -0.5427 0.6700  16.748  1.9527 4.7089  2.2817 12.03876       3.003225  
1 1 1 19  10  0  o 27.278  0.9194 7.6071  0.5003  8.2207  0.7398  7.0900  0.6791  28.283  1.3079 26.274  1.2924 2.008690       1.838722  
1 1 1 19  10  1  o 4.0648  1.1154 0.1172  0.1232  0.1135  0.2183  0.1189  0.1492  4.2838  1.7043 3.8457  1.4396 0.4380963      2.230878  
1 1 1 19  10  2  o 8.7934  0.9387 0.8607  0.1477  0.6750  0.2459  0.9654  0.1847  7.8597  1.6197 9.7272  0.9491 -1.867548      1.877320  
1 1 1 19  10  3  o 19.763  1.1245 4.0337  0.4445  4.0337  0.4445  ?       ?       19.763  1.1245 ?       ?      ?              ?         
1 1 1 19  10  4  o 20.146  0.8123 4.2076  0.3265  4.0925  0.4447  4.3424  0.4810  19.866  1.1193 20.425  1.1775 -0.5588818     1.624616  
1 1 1 19  10  5  o 17.653  0.8010 3.1121  0.2769  2.3971  0.3582  4.1739  0.4365  15.197  1.1785 20.109  1.0852 -4.912162      1.602044  
1 1 1 19  10  6  o 2.8141  1.3183 0.0000  0.0000  ?       ?       -0.1629 0.1862  ?       ?      2.8141  1.3183 ?              ?         
1 1 1 19  10  7  o 5.2195  1.7017 0.0000  0.0000  ?       ?       0.2974  0.2038  ?       ?      5.2195  1.7017 ?              ?         
1 1 1 19  10  8  o 2.8211  1.0072 -0.7079 0.2090  -0.9181 0.4221  -0.6396 0.2406  3.2736  1.6294 2.3687  1.1843 0.9048622      2.014366  
1 1 1 19  10  9  o 5.7470  1.4157 0.0495  0.2139  0.8988  0.4261  -0.2366 0.2473  8.3616  2.4135 3.1324  1.4805 5.229227       2.831403  
1 1 1 19  10  10 o 5.9458  1.4129 0.3702  0.2373  -0.0622 0.3632  0.6922  0.3135  4.3470  1.9637 7.5445  2.0321 -3.197460      2.825845  
1 1 1 19  10  11 o 10.538  1.2207 1.1380  0.2367  1.9391  0.4264  0.7812  0.2846  13.029  1.6363 8.0468  1.8118 4.982024       2.441311  
1 1 1 19  11  0  o 6.9984  1.6191 0.5378  0.2223  0.5378  0.2223  ?       ?       6.9984  1.6191 ?       ?      ?              ?         
1 1 1 19  11  1  o 7.4410  1.0336 0.6706  0.1444  0.3363  0.2309  0.8853  0.1851  5.5909  1.8114 9.2912  0.9962 -3.700284      2.067242  
1 1 1 19  11  2  o 3.8585  1.1248 0.0712  0.1403  -0.1969 0.2904  0.1528  0.1602  3.6174  1.6779 4.0997  1.4985 -0.4822674     2.249599  
1 1 1 19  11  3  o 6.6640  1.1404 0.5127  0.1495  0.3899  0.2440  0.5864  0.1891  5.9427  1.8538 7.3853  1.3285 -1.442595      2.280714  
1 1 1 19  11  5  o 3.8852  1.7503 -0.0823 0.2867  -0.0823 0.2867  ?       ?       3.8852  1.7503 ?       ?      ?              ?         
1 1 1 19  11  6  o 3.9589  1.6449 0.0000  0.0000  ?       ?       0.0743  0.2145  ?       ?      3.9589  1.6449 ?              ?         
1 1 1 19  11  7  f 11.385  1.1442 0.0000  0.0000  ?       ?       1.3609  0.2605  ?       ?      11.385  1.1442 ?              ?         
1 1 1 19  11  8  o 5.2242  1.3853 0.2874  0.1931  0.2256  0.3309  0.3193  0.2378  5.1186  2.0736 5.3299  1.8374 -0.2113147     2.770546  
1 1 1 19  11  10 o 4.9956  1.2161 0.1167  0.2188  -0.7961 0.3745  0.5894  0.2695  3.0663  1.5274 6.9249  1.8926 -3.858579      2.432101  
1 1 1 19  12  1  o 2.9892  1.4389 -0.3440 0.2533  -0.3440 0.2533  ?       ?       2.9892  1.4389 ?       ?      ?              ?         
1 1 1 19  12  2  o 6.9312  1.8710 0.4526  0.4038  0.8528  0.5286  -0.1079 0.6256  8.2602  2.7410 5.6021  2.5476 2.658149       3.742077  
1 1 1 19  12  3  o 5.8508  2.4834 0.2155  0.5061  0.2155  0.5061  ?       ?       5.8508  2.4834 ?       ?      ?              ?         
1 1 1 19  12  4  o 5.3143  1.6480 -0.2178 0.3870  0.4623  0.5274  -1.0109 0.5695  6.6537  2.6482 3.9748  1.9622 2.678911       3.295937  
1 1 1 19  12  6  o 6.8250  1.6763 0.0000  0.0000  ?       ?       0.5352  0.2275  ?       ?      6.8250  1.6763 ?              ?         
1 1 1 19  12  7  o 6.7602  1.6813 0.0000  0.0000  ?       ?       0.5368  0.2266  ?       ?      6.7602  1.6813 ?              ?         
1 1 1 19  12  8  o 3.6387  1.6232 0.0000  0.0000  ?       ?       -0.0344 0.2410  ?       ?      3.6387  1.6232 ?              ?         
1 1 1 19  12  9  o 2.4617  1.2387 0.0000  0.0000  ?       ?       -0.7368 0.2726  ?       ?      2.4617  1.2387 ?              ?         
1 1 1 19  13  0  o 12.941  0.8066 1.7756  0.2039  1.4111  0.2966  2.1025  0.2809  11.592  1.2792 14.290  0.9828 -2.697969      1.613154  
1 1 1 19  13  1  o 12.175  0.7872 1.5578  0.1861  1.4782  0.2963  1.6097  0.2392  11.852  1.2501 12.497  0.9571 -0.6449718     1.574479  
1 1 1 19  13  2  o 5.7601  2.0451 0.3586  0.2965  0.3586  0.2965  ?       ?       5.7601  2.0451 ?       ?      ?              ?         
1 1 1 19  13  3  o 7.4498  1.1955 0.5063  0.1888  1.1579  0.3301  0.1895  0.2302  10.281  1.6054 4.6190  1.7718 5.661643       2.390951  
1 1 1 19  13  4  o 10.425  1.0475 0.9852  0.1901  2.1246  0.3512  0.5136  0.2260  14.164  1.2399 6.6858  1.6886 7.478585       2.094949  
1 1 1 19  13  5  o 5.9362  1.8043 0.0000  0.0000  ?       ?       0.4140  0.2332  ?       ?      5.9362  1.8043 ?              ?         
1 1 1 19  13  6  o 11.457  1.1995 0.0000  0.0000  ?       ?       1.3908  0.2748  ?       ?      11.457  1.1995 ?              ?         
1 1 1 19  13  8  o 4.3992  1.4992 -0.4990 0.4032  -0.2109 0.5165  -0.9488 0.6453  4.6161  2.1687 4.1823  2.0704 0.4337339      2.998348  
1 1 1 19  14  0  o 10.729  1.0876 1.3745  0.2033  0.8366  0.3187  1.7438  0.2641  8.4828  1.9225 12.974  1.0177 -4.491582      2.175227  
1 1 1 19  14  2  o 4.6623  1.3561 0.1378  0.2072  -0.0208 0.3445  0.2277  0.2593  4.3950  1.9516 4.9296  1.8836 -0.5346141     2.712289  
1 1 1 19  14  3  o 13.047  1.0136 1.6860  0.2480  2.3590  0.4586  1.4078  0.2948  14.621  1.5682 11.473  1.2847 3.147567       2.027272  
1 1 1 19  14  4  o 3.4308  1.1312 -0.1690 0.1877  -0.3152 0.3130  -0.0869 0.2346  3.4272  1.6374 3.4343  1.5613 -0.7070303E-02 2.262442  
1 1 1 19  14  5  o 2.8180  1.4139 -0.8752 0.3474  -0.8752 0.3474  ?       ?       2.8180  1.4139 ?       ?      ?              ?         
1 1 1 19  14  6  o 3.0746  1.0723 -0.4696 0.2103  -0.5934 0.3880  -0.4181 0.2503  3.4011  1.6694 2.7481  1.3463 0.6529872      2.144676  
1 1 1 19  15  0  o 7.9081  1.1920 0.7099  0.1763  0.6887  0.3061  0.7205  0.2156  7.5965  1.9908 8.2196  1.3116 -0.6230555     2.384081  
1 1 1 19  15  1  o 5.5478  1.3821 0.3346  0.1811  0.3827  0.3237  0.3127  0.2184  5.8208  2.1298 5.2749  1.7620 0.5459137      2.764132  
1 1 1 19  15  2  o 4.3170  1.2652 0.0949  0.1898  -0.1711 0.3269  0.2303  0.2332  3.8364  1.7798 4.7976  1.7988 -0.9611719     2.530447  
1 1 1 19  15  3  o 5.1852  2.0840 0.2486  0.3305  0.2486  0.3305  ?       ?       5.1852  2.0840 ?       ?      ?              ?         
1 1 1 19  15  4  o 5.5016  1.2919 0.3483  0.2043  -0.1401 0.3588  0.5827  0.2486  4.0491  1.8731 6.9542  1.7798 -2.905123      2.583884  
1 1 1 19  16  0  o 7.1188  1.1225 0.7797  0.2297  -1.0738 0.5602  1.1545  0.2519  3.8071  1.8925 10.430  1.2075 -6.623310      2.244921  
1 1 1 19  16  2  f 4.8683  1.3758 0.1098  0.2079  0.4751  0.3503  -0.0887 0.2583  6.1685  2.2195 3.5682  1.6264 2.600349       2.751654  
1 1 1 19  17  0  o 6.1577  1.3863 0.3727  0.1898  0.7781  0.3444  0.1958  0.2275  7.7790  2.1453 4.5363  1.7565 3.242719       2.772616  
1 1 1 20  -30 2  o 4.7361  2.0293 0.1345  0.3436  0.1345  0.3436  ?       ?       4.7361  2.0293 ?       ?      ?              ?         
1 1 1 20  -30 3  o 7.3566  2.1998 0.7102  0.3485  0.7102  0.3485  ?       ?       7.3566  2.1998 ?       ?      ?              ?         
1 1 1 20  -30 4  o 3.9560  1.8832 -0.2982 0.4065  -0.2982 0.4065  ?       ?       3.9560  1.8832 ?       ?      ?              ?         
1 1 1 20  -29 0  o 4.4459  1.9719 0.0079  0.3504  0.0079  0.3504  ?       ?       4.4459  1.9719 ?       ?      ?              ?         
1 1 1 20  -29 1  o 8.1640  1.3141 0.5978  0.2603  1.6547  0.4343  0.0054  0.3251  12.015  1.8074 4.3134  1.9081 7.701236       2.628151  
1 1 1 20  -29 2  f 12.379  3.9896 0.0000  0.0000  ?       ?       2.9093  1.1214  ?       ?      12.379  3.9896 ?              ?         
1 1 1 20  -29 4  o 10.586  1.5788 0.0000  0.0000  ?       ?       1.2615  0.3343  ?       ?      10.586  1.5788 ?              ?         
1 1 1 20  -29 5  o 17.025  0.9405 3.0753  0.3151  2.6189  0.4045  3.7797  0.5026  15.494  1.3054 18.555  1.3543 -3.060843      1.881053  
1 1 1 20  -29 6  o 8.5979  1.7905 0.0000  0.0000  ?       ?       0.8851  0.2977  ?       ?      8.5979  1.7905 ?              ?         
1 1 1 20  -29 7  o 7.9340  1.3596 0.8881  0.2758  0.0202  0.4687  1.3481  0.3412  4.9265  2.2277 10.941  1.5592 -6.014981      2.719126  
1 1 1 20  -29 8  o 15.717  1.4383 0.0000  0.0000  ?       ?       2.7406  0.4521  ?       ?      15.717  1.4383 ?              ?         
1 1 1 20  -28 0  f 17.121  1.3050 0.0000  0.0000  ?       ?       3.1391  0.4468  ?       ?      17.121  1.3050 ?              ?         
1 1 1 20  -28 1  o 5.2128  1.3793 0.1569  0.2280  0.5544  0.3268  -0.2198 0.3181  6.7404  2.1519 3.6853  1.7259 3.055106       2.758522  
1 1 1 20  -28 3  o 12.421  1.4799 0.0000  0.0000  ?       ?       1.6886  0.3677  ?       ?      12.421  1.4799 ?              ?         
1 1 1 20  -28 4  o 6.0265  1.6021 0.4283  0.2712  0.0853  0.5330  0.5480  0.3150  5.3956  2.4102 6.6574  2.1112 -1.261808      3.204130  
1 1 1 20  -28 5  o 5.1217  1.9951 0.0000  0.0000  ?       ?       0.2618  0.2944  ?       ?      5.1217  1.9951 ?              ?         
1 1 1 20  -28 6  o 6.4809  1.5568 0.5208  0.2355  0.4719  0.4188  0.5435  0.2849  6.2892  2.3965 6.6726  1.9877 -0.3833928     3.113518  
1 1 1 20  -28 8  o 6.1328  1.3902 0.4043  0.2104  0.7170  0.3153  0.1532  0.2825  7.6411  2.0287 4.6245  1.9012 3.016639       2.780353  
1 1 1 20  -28 9  o 7.0848  1.4073 0.6122  0.2090  0.8074  0.3209  0.4683  0.2755  8.0248  2.0033 6.1448  1.9771 1.879977       2.814656  
1 1 1 20  -28 11 o 6.4519  1.2692 0.5401  0.1854  0.2562  0.3033  0.7094  0.2342  5.0666  2.0107 7.8373  1.5493 -2.770670      2.538389  
1 1 1 20  -27 0  o 4.6160  1.3213 0.0256  0.2224  -0.3846 0.3296  0.3684  0.3013  3.4450  1.6541 5.7870  2.0608 -2.341944      2.642535  
1 1 1 20  -27 1  o 18.046  1.3436 3.5424  0.4382  4.0614  0.8334  3.3441  0.5152  18.490  2.2537 17.603  1.4635 0.8871078      2.687175  
1 1 1 20  -27 2  o 10.817  1.5378 1.2730  0.3327  1.2730  0.3327  ?       ?       10.817  1.5378 ?       ?      ?              ?         
1 1 1 20  -27 3  o 11.066  1.0681 1.3239  0.2357  1.2001  0.3233  1.4645  0.3445  10.499  1.5396 11.633  1.4807 -1.134446      2.136127  
1 1 1 20  -27 4  o 3.7441  1.7082 -0.1216 0.2863  -0.1216 0.2863  ?       ?       3.7441  1.7082 ?       ?      ?              ?         
1 1 1 20  -27 5  o 9.4303  1.7159 0.0000  0.0000  ?       ?       1.0100  0.3117  ?       ?      9.4303  1.7159 ?              ?         
1 1 1 20  -27 7  o 7.2260  1.9714 0.0000  0.0000  ?       ?       0.6240  0.2927  ?       ?      7.2260  1.9714 ?              ?         
1 1 1 20  -27 8  o 11.535  1.3176 0.0000  0.0000  ?       ?       1.4327  0.3040  ?       ?      11.535  1.3176 ?              ?         
1 1 1 20  -27 9  o 10.350  1.9656 1.2900  0.3922  1.2900  0.3922  ?       ?       10.350  1.9656 ?       ?      ?              ?         
1 1 1 20  -27 10 o 4.5617  2.3077 0.0000  0.0000  ?       ?       -2.5599 1.0472  ?       ?      4.5617  2.3077 ?              ?         
1 1 1 20  -27 11 o 3.7027  1.1542 -0.0594 0.1821  -0.3641 0.2927  0.1328  0.2325  3.1588  1.5265 4.2465  1.7318 -1.087719      2.308488  
1 1 1 20  -27 13 o 12.415  1.1918 0.0000  0.0000  ?       ?       1.6598  0.2959  ?       ?      12.415  1.1918 ?              ?         
1 1 1 20  -26 0  o 16.649  0.9406 2.8638  0.3091  2.3639  0.4041  3.5695  0.4800  14.924  1.3537 18.375  1.3062 -3.451704      1.881193  
1 1 1 20  -26 1  o 14.737  1.2915 2.2932  0.3807  2.2932  0.3807  ?       ?       14.737  1.2915 ?       ?      ?              ?         
1 1 1 20  -26 2  o 3.3461  1.1289 -0.3462 0.2127  -0.2609 0.3067  -0.4252 0.2953  3.5556  1.6707 3.1365  1.5187 0.4191267      2.257777  
1 1 1 20  -26 3  o 3.4715  1.6294 -0.2428 0.2893  -0.2428 0.2893  ?       ?       3.4715  1.6294 ?       ?      ?              ?         
1 1 1 20  -26 4  o 6.0926  2.0460 0.0000  0.0000  ?       ?       0.4189  0.2945  ?       ?      6.0926  2.0460 ?              ?         
1 1 1 20  -26 6  o 4.7123  1.3233 0.0961  0.2102  -0.2094 0.3079  0.3625  0.2876  3.6768  1.7140 5.7478  2.0167 -2.071080      2.646610  
1 1 1 20  -26 7  o 7.7821  1.5860 0.8865  0.2842  1.0366  0.2987  -0.5491 0.9238  9.7692  1.5288 5.7951  2.7792 3.974119       3.171944  
1 1 1 20  -26 9  f 10.222  1.4024 1.1239  0.2867  1.1239  0.2867  ?       ?       10.222  1.4024 ?       ?      ?              ?         
1 1 1 20  -26 10 o 5.0000  1.2107 0.1614  0.1915  -0.3143 0.2890  0.5337  0.2556  3.2763  1.5672 6.7238  1.8458 -3.447466      2.421345  
1 1 1 20  -26 11 f 12.527  1.1809 0.0000  0.0000  ?       ?       1.6744  0.2959  ?       ?      12.527  1.1809 ?              ?         
1 1 1 20  -26 12 o 10.381  1.3108 1.1627  0.2321  1.4280  0.4698  1.0771  0.2670  10.746  2.2576 10.016  1.3327 0.7299814      2.621650  
1 1 1 20  -26 13 o 10.386  0.9547 1.1721  0.1960  1.2632  0.3048  1.1079  0.2560  10.671  1.4281 10.100  1.2675 0.5711184      1.909454  
1 1 1 20  -26 14 o 3.0105  1.3953 0.0000  0.0000  ?       ?       -0.1240 0.2003  ?       ?      3.0105  1.3953 ?              ?         
1 1 1 20  -25 0  o 17.952  1.3099 3.3704  0.4703  3.3704  0.4703  ?       ?       17.952  1.3099 ?       ?      ?              ?         
1 1 1 20  -25 2  o 8.1154  1.2942 0.7113  0.2188  0.3724  0.2933  1.1370  0.3287  5.9132  2.0402 10.318  1.5931 -4.404346      2.588478  
1 1 1 20  -25 3  o 5.4753  2.1077 0.2667  0.3265  0.2667  0.3265  ?       ?       5.4753  2.1077 ?       ?      ?              ?         
1 1 1 20  -25 4  o 10.340  1.9909 1.3064  0.3403  1.3005  0.3650  1.3457  0.9407  10.974  1.6630 9.7062  3.6179 1.267789       3.981820  
1 1 1 20  -25 5  o 2.8885  1.4335 0.0000  0.0000  ?       ?       -0.6830 0.3146  ?       ?      2.8885  1.4335 ?              ?         
1 1 1 20  -25 6  o 8.5233  1.8254 0.8302  0.3022  0.8302  0.3022  ?       ?       8.5233  1.8254 ?       ?      ?              ?         
1 1 1 20  -25 7  o 5.1487  1.3871 0.2458  0.1985  0.2037  0.2829  0.2867  0.2786  4.9515  1.9494 5.3459  1.9737 -0.3944874     2.774112  
1 1 1 20  -25 8  o 8.9951  1.6684 0.0000  0.0000  ?       ?       0.9061  0.2889  ?       ?      8.9951  1.6684 ?              ?         
1 1 1 20  -25 9  o 4.4144  2.1187 -0.5279 0.5395  -0.5279 0.5395  ?       ?       4.4144  2.1187 ?       ?      ?              ?         
1 1 1 20  -25 11 o 3.6269  1.6086 0.0000  0.0000  ?       ?       -0.0355 0.2331  ?       ?      3.6269  1.6086 ?              ?         
1 1 1 20  -25 12 o 9.6225  1.3762 0.0000  0.0000  ?       ?       1.0022  0.2648  ?       ?      9.6225  1.3762 ?              ?         
1 1 1 20  -25 14 o 15.624  0.9568 2.6524  0.2814  2.6912  0.4860  2.6328  0.3451  15.485  1.5694 15.764  1.0948 -0.2786808     1.913529  
1 1 1 20  -25 15 o 8.0823  1.2758 0.6835  0.1864  1.0935  0.3571  0.5299  0.2186  9.4580  1.9542 6.7067  1.6407 2.751263       2.551590  
1 1 1 20  -24 1  o 5.3781  1.7917 -0.2566 0.3034  -0.3263 0.3234  0.2549  0.8762  3.5736  1.6910 7.1826  3.1593 -3.609080      3.583424  
1 1 1 20  -24 2  o 14.222  3.6429 0.0000  0.0000  ?       ?       2.8310  1.0408  ?       ?      14.222  3.6429 ?              ?         
1 1 1 20  -24 4  o 8.7327  1.8947 0.0000  0.0000  ?       ?       0.8689  0.3216  ?       ?      8.7327  1.8947 ?              ?         
1 1 1 20  -24 5  o 11.714  1.4060 1.4504  0.3294  1.4504  0.3294  ?       ?       11.714  1.4060 ?       ?      ?              ?         
1 1 1 20  -24 6  o 4.0757  1.8127 0.0000  0.0000  ?       ?       -0.0615 0.2986  ?       ?      4.0757  1.8127 ?              ?         
1 1 1 20  -24 7  o 8.0750  1.2614 0.9028  0.3061  -1.2578 0.6494  1.5200  0.3471  4.1657  2.0658 11.984  1.4481 -7.818656      2.522764  
1 1 1 20  -24 8  o 4.7605  1.9286 0.1534  0.2863  0.1534  0.2863  ?       ?       4.7605  1.9286 ?       ?      ?              ?         
1 1 1 20  -24 9  o 5.6955  1.8263 -0.1693 0.2338  -0.2567 0.2431  0.9125  0.8552  3.0757  1.4604 8.3152  3.3479 -5.239429      3.652575  
1 1 1 20  -24 10 o 15.259  1.0339 2.2427  0.2835  3.1215  0.5687  1.9520  0.3271  16.875  1.6850 13.644  1.1986 3.231623       2.067833  
1 1 1 20  -24 11 o 7.7944  1.5091 0.6453  0.2136  0.9466  0.4452  0.5552  0.2434  8.6448  2.4579 6.9440  1.7518 1.700800       3.018296  
1 1 1 20  -24 14 o 5.4052  2.7026 -1.6700 1.2312  -1.6700 1.2312  ?       ?       5.4052  2.7026 ?       ?      ?              ?         
1 1 1 20  -24 15 o 4.7148  1.6181 -0.3260 0.3073  -0.3916 0.3331  0.0495  0.7972  3.4050  1.6417 6.0247  2.7889 -2.619610      3.236221  
1 1 1 20  -24 16 o 7.7554  1.0467 0.2774  0.1695  1.7368  0.3861  -0.0710 0.1886  12.423  1.5539 3.0874  1.4026 9.336027       2.093304  
1 1 1 20  -23 0  o 13.619  1.3892 0.0000  0.0000  ?       ?       1.9228  0.3784  ?       ?      13.619  1.3892 ?              ?         
1 1 1 20  -23 1  o 5.1644  1.6362 0.0250  0.2615  -0.3306 0.7250  0.0782  0.2804  5.8150  2.6796 4.5138  1.8783 1.301232       3.272315  
1 1 1 20  -23 2  o 6.1961  1.3324 0.3431  0.2800  -1.9463 0.6783  0.8131  0.3074  3.8139  1.9234 8.5784  1.8444 -4.764464      2.664835  
1 1 1 20  -23 3  o 7.5643  2.9176 0.5824  0.6263  0.5824  0.6263  ?       ?       7.5643  2.9176 ?       ?      ?              ?         
1 1 1 20  -23 4  o 6.2560  1.8065 0.2698  0.2816  0.4212  0.6989  0.2405  0.3077  7.1934  2.9776 5.3186  2.0464 1.874798       3.613020  
1 1 1 20  -23 5  o 20.822  1.3622 0.0000  0.0000  ?       ?       4.5404  0.5673  ?       ?      20.822  1.3622 ?              ?         
1 1 1 20  -23 6  o 17.058  2.0002 3.2194  0.6824  3.2194  0.6824  ?       ?       17.058  2.0002 ?       ?      ?              ?         
1 1 1 20  -23 7  o 3.7901  1.9096 -1.7685 0.6613  -1.7685 0.6613  ?       ?       3.7901  1.9096 ?       ?      ?              ?         
1 1 1 20  -23 8  o 5.2098  2.3560 -0.1059 0.5243  -0.1059 0.5243  ?       ?       5.2098  2.3560 ?       ?      ?              ?         
1 1 1 20  -23 10 o 12.106  1.2309 0.0000  0.0000  ?       ?       1.5367  0.2980  ?       ?      12.106  1.2309 ?              ?         
1 1 1 20  -23 11 o 15.270  1.1343 0.0000  0.0000  ?       ?       2.4323  0.3464  ?       ?      15.270  1.1343 ?              ?         
1 1 1 20  -23 12 o 7.9735  2.0843 0.6324  0.2426  1.0125  1.3005  0.6187  0.2469  8.5789  3.8028 7.3682  1.7076 1.210751       4.168640  
1 1 1 20  -23 13 o 5.9654  1.8083 0.2628  0.3517  0.3250  0.3973  0.0376  0.7560  5.8068  2.3024 6.1240  2.7891 -0.3172002     3.616661  
1 1 1 20  -23 14 o 4.7869  1.7257 0.0000  0.0000  ?       ?       0.2335  0.2118  ?       ?      4.7869  1.7257 ?              ?         
1 1 1 20  -23 15 o 14.144  1.3564 2.1765  0.3837  2.1765  0.3837  ?       ?       14.144  1.3564 ?       ?      ?              ?         
1 1 1 20  -23 16 o 9.7122  1.0005 0.9510  0.1811  1.2739  0.3376  0.8205  0.2146  10.672  1.5815 8.7520  1.2260 1.920447       2.001036  
1 1 1 20  -23 17 o 2.6245  0.9076 -0.2876 0.1357  -0.2453 0.2474  -0.3058 0.1623  3.0719  1.4648 2.1771  1.0721 0.8948402      1.815248  
1 1 1 20  -22 0  o 14.854  1.3178 0.0000  0.0000  ?       ?       2.2685  0.3915  ?       ?      14.854  1.3178 ?              ?         
1 1 1 20  -22 1  o 6.0928  1.5411 0.3490  0.2799  -1.4926 0.8072  0.6008  0.2985  4.7970  2.3626 7.3886  1.9793 -2.591594      3.082116  
1 1 1 20  -22 2  o 24.154  1.5724 6.4063  0.7299  4.4857  1.0270  8.3664  1.0375  20.147  2.5489 28.162  1.8421 -8.014862      3.144838  
1 1 1 20  -22 4  o 9.6860  1.3002 1.4487  0.3209  -0.8547 0.6447  2.2071  0.3699  4.7095  2.2739 14.662  1.2615 -9.952934      2.600388  
1 1 1 20  -22 5  o 7.4972  1.8790 0.0000  0.0000  ?       ?       0.6202  0.2815  ?       ?      7.4972  1.8790 ?              ?         
1 1 1 20  -22 6  o 20.968  1.8376 4.7099  0.7706  4.7099  0.7706  ?       ?       20.968  1.8376 ?       ?      ?              ?         
1 1 1 20  -22 7  o 6.8853  1.9804 0.0000  0.0000  ?       ?       0.5355  0.2874  ?       ?      6.8853  1.9804 ?              ?         
1 1 1 20  -22 8  o 15.948  1.2221 0.0000  0.0000  ?       ?       2.6429  0.3898  ?       ?      15.948  1.2221 ?              ?         
1 1 1 20  -22 9  o 11.788  1.3438 1.6667  0.3752  -0.2350 0.5220  3.7007  0.5398  4.9061  2.2656 18.670  1.4457 -13.76408      2.687565  
1 1 1 20  -22 10 o 7.5758  2.3752 0.3189  0.6619  0.4754  1.2303  0.2552  0.7852  8.2146  3.6658 6.9369  3.0214 1.277725       4.750477  
1 1 1 20  -22 11 o 6.1447  2.8583 0.0000  0.0000  ?       ?       -0.2425 0.8504  ?       ?      6.1447  2.8583 ?              ?         
1 1 1 20  -22 12 o 7.1071  1.5140 0.5064  0.1981  0.8123  0.4401  0.4287  0.2218  8.0706  2.4843 6.1436  1.7311 1.926981       3.027939  
1 1 1 20  -22 13 o 3.0452  1.4308 0.0000  0.0000  ?       ?       -0.2049 0.2249  ?       ?      3.0452  1.4308 ?              ?         
1 1 1 20  -22 14 o 3.2343  1.0983 -0.2856 0.1884  -0.4432 0.3551  -0.2239 0.2223  3.5034  1.6906 2.9653  1.4025 0.5381153      2.196622  
1 1 1 20  -22 17 o 5.8323  1.0709 0.2229  0.1372  0.8428  0.2704  0.0082  0.1591  8.5062  1.6483 3.1584  1.3677 5.347843       2.141812  
1 1 1 20  -21 0  o 19.667  1.7690 4.5662  0.5605  3.5426  1.0754  4.9480  0.6568  17.433  3.2044 21.901  1.4995 -4.468611      3.537924  
1 1 1 20  -21 1  o 16.220  1.7024 3.3894  0.4474  1.6773  0.7538  4.3205  0.5559  11.922  3.1237 20.518  1.3546 -8.596052      3.404811  
1 1 1 20  -21 2  o 18.833  1.4844 4.2449  0.4715  2.3966  0.7465  5.4720  0.6082  14.568  2.6608 23.097  1.3167 -8.529252      2.968791  
1 1 1 20  -21 3  o 10.226  1.7109 0.6051  0.2635  2.3874  0.7742  0.3715  0.2803  14.442  2.7794 6.0107  1.9959 8.431377       3.421774  
1 1 1 20  -21 4  o 19.619  1.2351 4.1918  0.4331  3.6549  0.7870  4.4251  0.5187  18.460  2.1316 20.779  1.2482 -2.319159      2.470173  
1 1 1 20  -21 5  o 22.737  1.3194 5.3813  0.5505  2.9373  0.7263  8.6810  0.8440  16.504  2.2004 28.970  1.4566 -12.46614      2.638889  
1 1 1 20  -21 6  o 15.495  1.2060 2.1961  0.3206  3.1851  0.6986  1.9323  0.3608  17.282  2.0212 13.709  1.3161 3.573019       2.411949  
1 1 1 20  -21 7  o 16.348  2.1270 4.9005  0.5693  0.4483  1.4538  5.7067  0.6187  9.1612  4.0459 23.535  1.3144 -14.37373      4.254079  
1 1 1 20  -21 8  o 13.311  2.8239 2.4183  0.7742  2.7318  1.3965  2.2792  0.9302  13.386  4.4552 13.236  3.4712 0.1508226      5.647849  
1 1 1 20  -21 9  o 18.767  1.7173 3.7856  0.6446  3.7856  0.6446  ?       ?       18.767  1.7173 ?       ?      ?              ?         
1 1 1 20  -21 10 o 9.4834  2.4937 1.0941  0.4793  1.0941  0.4793  ?       ?       9.4834  2.4937 ?       ?      ?              ?         
1 1 1 20  -21 11 o 5.6576  1.8753 0.0000  0.0000  ?       ?       0.3450  0.2474  ?       ?      5.6576  1.8753 ?              ?         
1 1 1 20  -21 12 o 3.7029  1.6322 0.0000  0.0000  ?       ?       -0.0317 0.2351  ?       ?      3.7029  1.6322 ?              ?         
1 1 1 20  -21 13 o 9.5191  1.2457 0.6014  0.1989  2.0936  0.4854  0.3002  0.2181  13.770  1.7627 5.2682  1.7606 8.501820       2.491343  
1 1 1 20  -21 14 f 5.2984  1.3839 0.2520  0.1714  0.3816  0.3508  0.2114  0.1965  5.9738  2.2128 4.6230  1.6625 1.350796       2.767720  
1 1 1 20  -21 15 o 8.5126  1.1966 0.8773  0.1844  0.6469  0.3221  0.9897  0.2249  7.3211  2.0939 9.7041  1.1588 -2.383013      2.393163  
1 1 1 20  -21 16 o 6.8627  1.1187 0.5541  0.1448  0.4523  0.2616  0.5990  0.1738  6.1908  1.9172 7.5346  1.1534 -1.343862      2.237428  
1 1 1 20  -21 17 o 3.8812  1.6863 0.0182  0.2435  0.0182  0.2435  ?       ?       3.8812  1.6863 ?       ?      ?              ?         
1 1 1 20  -21 18 o 3.4430  1.7464 0.0000  0.0000  ?       ?       -1.7265 0.6119  ?       ?      3.4430  1.7464 ?              ?         
1 1 1 20  -20 0  o 8.6252  1.9081 0.5097  0.2540  1.3981  0.7771  0.4035  0.2688  11.028  3.2825 6.2228  1.9466 4.804866       3.816255  
1 1 1 20  -20 1  o 15.507  1.2908 1.3831  0.2749  4.5892  0.8990  1.0525  0.2887  20.872  2.1537 10.141  1.4234 10.73038       2.581595  
1 1 1 20  -20 2  o 14.017  1.5954 1.8985  0.3068  2.4442  0.8338  1.8131  0.3299  14.691  2.9416 13.343  1.2364 1.347948       3.190829  
1 1 1 20  -20 3  o 8.9236  1.7786 0.6953  0.2505  1.2245  0.6768  0.6113  0.2697  10.328  3.0612 7.5189  1.8119 2.809411       3.557222  
1 1 1 20  -20 4  o 21.234  1.1503 4.7112  0.4524  4.5511  0.7996  4.7866  0.5487  20.823  1.9201 21.645  1.2674 -0.8227215     2.300668  
1 1 1 20  -20 5  o 23.490  1.3073 5.7575  0.5691  3.2632  0.7581  8.9780  0.8614  17.473  2.1692 29.507  1.4596 -12.03410      2.614523  
1 1 1 20  -20 6  o 12.758  2.3077 2.0983  0.7543  0.1277  1.2158  3.3312  0.9617  8.2899  3.6756 17.226  2.7913 -8.936288      4.615334  
1 1 1 20  -20 7  o 8.9744  2.4124 0.6628  0.7176  -0.9399 1.2199  1.5111  0.8875  6.8842  3.2701 11.065  3.5474 -4.180358      4.824708  
1 1 1 20  -20 8  o 5.8964  1.7034 0.1600  0.2658  0.4114  0.5828  0.0940  0.2986  7.0757  2.7940 4.7171  1.9491 2.358679       3.406712  
1 1 1 20  -20 9  o 4.2936  1.8827 0.0000  0.0000  ?       ?       -0.0344 0.3092  ?       ?      4.2936  1.8827 ?              ?         
1 1 1 20  -20 10 o 10.830  2.5030 1.3952  0.5317  1.3952  0.5317  ?       ?       10.830  2.5030 ?       ?      ?              ?         
1 1 1 20  -20 11 o 6.8452  1.2796 0.5942  0.2385  -0.4073 0.4881  0.9084  0.2734  4.4331  2.0902 9.2572  1.4768 -4.824032      2.559255  
1 1 1 20  -20 12 o 2.8729  1.3893 0.0000  0.0000  ?       ?       -0.3602 0.2440  ?       ?      2.8729  1.3893 ?              ?         
1 1 1 20  -20 13 o 3.2872  1.1444 -0.4370 0.1900  -0.2880 0.4075  -0.4784 0.2148  4.1781  1.9561 2.3962  1.1883 1.781903       2.288718  
1 1 1 20  -20 14 o 3.1472  1.5627 -0.8025 0.3767  -0.8025 0.3767  ?       ?       3.1472  1.5627 ?       ?      ?              ?         
1 1 1 20  -20 15 o 3.5678  1.6746 -0.2466 0.3057  -0.2466 0.3057  ?       ?       3.5678  1.6746 ?       ?      ?              ?         
1 1 1 20  -20 16 o 5.1397  1.6612 0.1106  0.1652  0.0443  0.8826  0.1130  0.1681  6.4340  2.9615 3.8455  1.5057 2.588586       3.322303  
1 1 1 20  -20 18 o 17.318  2.6950 3.9758  0.9335  3.9758  0.9335  ?       ?       17.318  2.6950 ?       ?      ?              ?         
1 1 1 20  -19 0  o 19.927  2.0715 4.1357  0.8256  4.1357  0.8256  ?       ?       19.927  2.0715 ?       ?      ?              ?         
1 1 1 20  -19 1  o 10.165  3.1855 1.1475  0.7193  1.1475  0.7193  ?       ?       10.165  3.1855 ?       ?      ?              ?         
1 1 1 20  -19 3  o 4.1705  1.4645 -0.5366 0.2544  -0.6661 0.7248  -0.5184 0.2717  5.4700  2.5697 2.8709  1.4056 2.599091       2.928984  
1 1 1 20  -19 4  o 10.867  2.6087 1.3569  0.7261  0.4959  1.2142  1.8362  0.9060  9.2255  3.8776 12.508  3.4906 -3.282738      5.217322  
1 1 1 20  -19 5  o 14.966  3.0572 0.0000  0.0000  ?       ?       2.5599  0.8834  ?       ?      14.966  3.0572 ?              ?         
1 1 1 20  -19 6  o 18.413  1.1729 0.0000  0.0000  ?       ?       3.4525  0.4319  ?       ?      18.413  1.1729 ?              ?         
1 1 1 20  -19 7  f 9.5490  1.4449 1.6238  0.3249  -3.9436 1.3344  1.9747  0.3350  5.1956  2.6267 13.902  1.2048 -8.706776      2.889827  
1 1 1 20  -19 9  o 18.565  1.3241 3.5567  0.4364  3.8363  0.8487  3.4563  0.5088  18.824  2.2543 18.306  1.3896 0.5184364      2.648215  
1 1 1 20  -19 10 o 2.8537  1.4046 0.0000  0.0000  ?       ?       -0.5435 0.2779  ?       ?      2.8537  1.4046 ?              ?         
1 1 1 20  -19 11 o 9.4732  2.5302 1.0767  0.4886  1.0767  0.4886  ?       ?       9.4732  2.5302 ?       ?      ?              ?         
1 1 1 20  -19 12 o 3.6617  1.2220 -0.2257 0.2096  -0.4391 0.4151  -0.1527 0.2428  3.9530  1.8879 3.3703  1.5521 0.5826430      2.443968  
1 1 1 20  -19 13 o 4.2729  1.2732 0.0602  0.1870  -0.3984 0.4050  0.1845  0.2108  3.9727  1.8857 4.5732  1.7112 -0.6004856     2.546353  
1 1 1 20  -19 14 o 9.1202  1.2184 0.9899  0.1884  0.7795  0.3608  1.0688  0.2209  8.0905  2.1802 10.150  1.0883 -2.059517      2.436707  
1 1 1 20  -19 15 o 8.5077  2.0416 0.9669  0.4728  0.2578  0.7643  1.4062  0.6017  6.6802  2.9441 10.335  2.8293 -3.654810      4.083211  
1 1 1 20  -19 16 f 5.1082  1.2047 0.2523  0.1352  0.3926  0.2484  0.1933  0.1611  5.8616  1.8767 4.3547  1.5112 1.506938       2.409484  
1 1 1 20  -19 17 o 4.0309  1.4283 0.0000  0.0000  ?       ?       0.1601  0.1446  ?       ?      4.0309  1.4283 ?              ?         
1 1 1 20  -19 18 o 5.7842  2.6622 -0.0053 0.7131  -0.0053 0.7131  ?       ?       5.7842  2.6622 ?       ?      ?              ?         
1 1 1 20  -18 0  o 25.844  1.3133 0.0000  0.0000  ?       ?       6.7708  0.6788  ?       ?      25.844  1.3133 ?              ?         
1 1 1 20  -18 1  o 20.140  1.1677 3.8051  0.3947  4.8021  0.8681  3.5452  0.4432  21.559  2.0133 18.722  1.1837 2.837467       2.335482  
1 1 1 20  -18 2  o 11.652  1.5993 2.5106  0.3906  -2.4341 1.2779  3.0201  0.4102  6.0304  2.9700 17.273  1.1874 -11.24254      3.198537  
1 1 1 20  -18 3  o 11.386  2.3836 1.4964  0.7153  -0.2440 1.2086  2.4349  0.8875  8.0529  3.6124 14.718  3.1109 -6.665614      4.767234  
1 1 1 20  -18 4  o 8.5784  1.7043 0.0000  0.0000  ?       ?       0.7811  0.2820  ?       ?      8.5784  1.7043 ?              ?         
1 1 1 20  -18 5  o 17.770  1.3645 3.5542  0.4252  2.6217  0.7556  3.9862  0.5144  15.742  2.4000 19.798  1.2990 -4.056334      2.729025  
1 1 1 20  -18 6  o 8.4665  1.6334 0.0000  0.0000  ?       ?       0.7612  0.2667  ?       ?      8.4665  1.6334 ?              ?         
1 1 1 20  -18 7  o 12.826  2.0380 2.3658  0.3907  0.9230  1.1085  2.5704  0.4175  9.7933  3.8577 15.859  1.3164 -6.065264      4.076064  
1 1 1 20  -18 8  o 16.990  1.2842 3.0714  0.3719  2.9254  0.7447  3.1199  0.4293  16.506  2.2557 17.473  1.2283 -0.9669018     2.568427  
1 1 1 20  -18 9  o 11.899  1.4580 1.7419  0.2794  1.1426  0.5420  1.9588  0.3260  9.9543  2.6676 13.843  1.1776 -3.888495      2.915974  
1 1 1 20  -18 10 o 4.8117  2.2336 -0.3563 0.5158  -0.3563 0.5158  ?       ?       4.8117  2.2336 ?       ?      ?              ?         
1 1 1 20  -18 11 o 5.9039  1.5006 -0.0130 0.2165  0.8624  0.4865  -0.2291 0.2417  8.6239  2.6033 3.1838  1.4934 5.440096       3.001266  
1 1 1 20  -18 12 o 10.430  1.2400 0.0000  0.0000  ?       ?       1.1302  0.2587  ?       ?      10.430  1.2400 ?              ?         
1 1 1 20  -18 13 o 6.1292  1.2639 0.4626  0.2007  -0.1594 0.3949  0.6792  0.2331  4.3980  2.0064 7.8604  1.5374 -3.462422      2.527747  
1 1 1 20  -18 14 o 9.9523  1.5376 0.5855  0.3287  -0.0101 0.3733  2.6414  0.6936  4.6944  2.0636 15.210  2.2800 -10.51577      3.075200  
1 1 1 20  -18 15 o 10.806  0.8757 1.1447  0.1736  1.4436  0.3309  1.0313  0.2038  11.628  1.4230 9.9831  1.0209 1.645412       1.751338  
1 1 1 20  -18 16 o 5.8961  1.3390 0.0000  0.0000  ?       ?       0.3827  0.1543  ?       ?      5.8961  1.3390 ?              ?         
1 1 1 20  -18 18 o 8.9211  2.9122 1.1811  0.5967  1.1811  0.5967  ?       ?       8.9211  2.9122 ?       ?      ?              ?         
1 1 1 20  -17 0  o 21.992  1.2206 4.9972  0.4857  4.8286  0.8955  5.0675  0.5780  21.617  2.0713 22.367  1.2922 -0.7492790     2.441291  
1 1 1 20  -17 1  o 27.904  1.8643 8.3099  1.0266  7.1392  1.4934  9.3587  1.4135  25.874  2.8859 29.934  2.3610 -4.059977      3.728628  
1 1 1 20  -17 2  o 16.268  1.5671 3.2082  0.3909  2.0438  0.7646  3.6201  0.4548  13.618  2.8944 18.917  1.2021 -5.299006      3.134112  
1 1 1 20  -17 3  o 22.431  1.1834 5.3571  0.4997  4.4103  0.8162  5.9248  0.6320  20.684  1.9731 24.178  1.3070 -3.493713      2.366719  
1 1 1 20  -17 4  f 21.638  1.1197 4.6707  0.4433  5.0563  0.8252  4.5142  0.5256  22.166  1.8615 21.110  1.2450 1.056221       2.239459  
1 1 1 20  -17 5  f 7.7393  1.7455 0.2796  0.2451  1.3158  0.6573  0.1122  0.2642  10.843  2.9522 4.6358  1.8631 6.207036       3.490952  
1 1 1 20  -17 6  o 7.1555  1.7636 0.5306  0.2670  -0.0866 0.7831  0.6118  0.2840  6.7654  2.9810 7.5456  1.8852 -0.7801661     3.527112  
1 1 1 20  -17 7  o 6.8943  1.5136 0.5999  0.2562  -2.9908 1.1497  0.7875  0.2628  5.1579  2.5811 8.6307  1.5816 -3.472729      3.027150  
1 1 1 20  -17 9  o 9.6638  1.4753 0.7731  0.2342  1.5927  0.5434  0.5861  0.2596  11.981  2.3515 7.3463  1.7824 4.634963       2.950686  
1 1 1 20  -17 10 o 21.723  0.9826 4.2526  0.3891  6.4898  0.7692  3.4831  0.4511  25.003  1.5382 18.442  1.2231 6.560919       1.965182  
1 1 1 20  -17 11 o 6.9307  1.8166 0.0000  0.0000  ?       ?       0.5249  0.2549  ?       ?      6.9307  1.8166 ?              ?         
1 1 1 20  -17 12 o 15.297  1.4561 1.8537  0.2721  3.6402  0.9560  1.6962  0.2839  17.739  2.6948 12.856  1.1040 4.882901       2.912202  
1 1 1 20  -17 13 o 7.6893  1.8012 0.7056  0.3178  0.7675  0.3814  0.5650  0.5750  8.0875  2.2673 7.2911  2.7994 0.7963719      3.602371  
1 1 1 20  -17 14 o 15.368  0.9954 0.0000  0.0000  ?       ?       2.4273  0.3059  ?       ?      15.368  0.9954 ?              ?         
1 1 1 20  -17 15 o 7.9513  1.1212 0.0000  0.0000  ?       ?       0.6567  0.1783  ?       ?      7.9513  1.1212 ?              ?         
1 1 1 20  -17 16 o 5.9504  1.1952 0.0000  0.0000  ?       ?       0.3826  0.1372  ?       ?      5.9504  1.1952 ?              ?         
1 1 1 20  -17 17 o 3.7212  0.9499 0.1170  0.1025  -0.0759 0.1780  0.2127  0.1253  3.0165  1.3679 4.4258  1.3182 -1.409309      1.899723  
1 1 1 20  -17 18 o 8.8494  2.4223 1.0061  0.4411  1.0061  0.4411  ?       ?       8.8494  2.4223 ?       ?      ?              ?         
1 1 1 20  -16 0  o 31.415  1.8586 9.7315  1.1323  7.3417  1.4264  13.804  1.8621  26.462  2.6952 36.367  2.5601 -9.905270      3.717236  
1 1 1 20  -16 1  o 26.736  1.8470 7.3141  0.9876  7.3141  0.9876  ?       ?       26.736  1.8470 ?       ?      ?              ?         
1 1 1 20  -16 2  o 13.306  1.5544 1.7314  0.2964  2.0671  0.7563  1.6705  0.3222  13.759  2.8450 12.853  1.2533 0.9067783      3.108833  
1 1 1 20  -16 3  o 28.049  1.1599 8.1666  0.6392  6.8135  0.9369  9.3452  0.8744  25.773  1.8175 30.325  1.4416 -4.552296      2.319846  
1 1 1 20  -16 4  o 19.233  1.1746 3.4909  0.4039  4.4476  0.8081  3.1723  0.4663  20.777  1.9446 17.688  1.3182 3.089033       2.349221  
1 1 1 20  -16 5  o 11.141  1.7683 0.6213  0.2729  2.8068  0.8963  0.3980  0.2865  16.015  2.9055 6.2670  2.0162 9.747849       3.536505  
1 1 1 20  -16 6  o 15.420  1.1378 2.0161  0.2799  3.1945  0.6891  1.7833  0.3063  17.566  1.9615 13.273  1.1538 4.292552       2.275688  
1 1 1 20  -16 7  o 12.613  1.8926 1.3732  0.2651  2.2429  1.0020  1.3077  0.2749  13.872  3.5863 11.354  1.2106 2.517758       3.785116  
1 1 1 20  -16 8  o 11.180  1.5147 1.5048  0.2626  1.0517  0.5721  1.6258  0.2956  9.7047  2.7953 12.656  1.1678 -2.951518      3.029470  
1 1 1 20  -16 9  f 11.745  1.2163 0.0000  0.0000  ?       ?       1.4057  0.2857  ?       ?      11.745  1.2163 ?              ?         
1 1 1 20  -16 11 o 11.224  2.0529 1.5490  0.4762  1.0674  0.7582  1.8629  0.6120  9.5808  3.2828 12.868  2.4661 -3.286820      4.105886  
1 1 1 20  -16 12 o 15.995  0.9262 2.3638  0.2718  3.3627  0.5275  2.0029  0.3171  17.997  1.4655 13.993  1.1330 4.003395       1.852411  
1 1 1 20  -16 13 o 17.833  1.0179 0.0000  0.0000  ?       ?       3.2624  0.3630  ?       ?      17.833  1.0179 ?              ?         
1 1 1 20  -16 14 o 10.987  1.2212 1.4329  0.2243  1.0867  0.4119  1.5789  0.2674  9.6187  2.1894 12.355  1.0823 -2.736315      2.442359  
1 1 1 20  -16 15 o 3.1383  1.3352 0.0000  0.0000  ?       ?       0.0125  0.1469  ?       ?      3.1383  1.3352 ?              ?         
1 1 1 20  -16 16 o 9.4294  1.2747 0.9376  0.2404  0.9376  0.2404  ?       ?       9.4294  1.2747 ?       ?      ?              ?         
1 1 1 20  -16 17 o 10.147  1.0288 0.4833  0.1162  2.2469  0.5136  0.3881  0.1193  14.169  1.8124 6.1254  0.9740 8.043336       2.057581  
1 1 1 20  -15 0  o 34.867  1.2294 12.415  0.8490  12.251  1.2885  12.540  1.1286  34.615  1.8611 35.119  1.6068 -0.5044518     2.458755  
1 1 1 20  -15 1  o 39.602  1.3222 16.057  1.0431  15.874  1.5395  16.213  1.4183  39.351  1.9562 39.853  1.7794 -0.5024033     2.644361  
1 1 1 20  -15 2  o 40.163  1.3512 16.217  1.0754  14.032  1.4143  19.211  1.6557  37.016  1.9104 43.311  1.9115 -6.294743      2.702449  
1 1 1 20  -15 3  o 27.440  1.4888 7.7436  0.7763  7.7927  1.3215  7.7177  0.9593  27.381  2.4132 27.499  1.7442 -0.1180248     2.977525  
1 1 1 20  -15 4  o 12.176  1.6890 2.0809  0.3189  0.7692  0.7150  2.4068  0.3564  8.9138  3.1747 15.438  1.1542 -6.523941      3.377957  
1 1 1 20  -15 5  o 18.874  1.1762 3.8739  0.3929  3.1043  0.7103  4.2133  0.4717  17.330  2.0492 20.417  1.1552 -3.087744      2.352390  
1 1 1 20  -15 6  o 30.490  1.1227 9.4632  0.6808  8.1663  0.9396  10.897  0.9878  28.267  1.6620 32.714  1.5097 -4.446737      2.245340  
1 1 1 20  -15 7  o 5.9032  1.8253 0.0000  0.0000  ?       ?       0.3600  0.2372  ?       ?      5.9032  1.8253 ?              ?         
1 1 1 20  -15 8  o 21.957  1.1499 0.0000  0.0000  ?       ?       4.8839  0.5050  ?       ?      21.957  1.1499 ?              ?         
1 1 1 20  -15 10 o 12.954  1.8829 1.5893  0.4743  3.1876  0.8423  0.8471  0.5739  17.160  2.4542 8.7473  2.8561 8.412699       3.765714  
1 1 1 20  -15 11 o 10.954  1.3718 1.6508  0.2466  0.6288  0.4555  2.0746  0.2933  7.6248  2.5443 14.284  1.0267 -6.659154      2.743670  
1 1 1 20  -15 12 o 6.7294  2.4007 0.4516  0.4090  0.4516  0.4090  ?       ?       6.7294  2.4007 ?       ?      ?              ?         
1 1 1 20  -15 13 o 16.034  1.4030 2.6427  0.3862  1.2546  0.4903  4.9125  0.6270  10.392  2.4047 21.675  1.4462 -11.28296      2.806084  
1 1 1 20  -15 14 o 10.633  1.4948 1.1985  0.3179  1.1985  0.3179  ?       ?       10.633  1.4948 ?       ?      ?              ?         
1 1 1 20  -15 15 o 3.2764  1.3398 0.0000  0.0000  ?       ?       0.0486  0.1396  ?       ?      3.2764  1.3398 ?              ?         
1 1 1 20  -15 16 o 6.2344  1.2661 0.4333  0.1248  0.3269  0.4029  0.4446  0.1313  5.9076  2.3261 6.5613  1.0006 -0.6536660     2.532220  
1 1 1 20  -15 17 o 8.6368  0.7489 0.0000  0.0000  ?       ?       0.7605  0.1294  ?       ?      8.6368  0.7489 ?              ?         
1 1 1 20  -14 0  o 14.918  2.6716 2.3784  0.7682  2.3784  0.7682  ?       ?       14.918  2.6716 ?       ?      ?              ?         
1 1 1 20  -14 1  o 17.456  1.2417 3.1225  0.3582  3.0710  0.7601  3.1372  0.4061  17.271  2.2005 17.641  1.1511 -0.3699284     2.483360  
1 1 1 20  -14 2  f 29.236  1.5696 8.9579  0.8989  7.9452  1.3667  9.7298  1.1932  27.649  2.4715 30.823  1.9356 -3.174273      3.139262  
1 1 1 20  -14 3  o 21.697  1.8111 4.8090  0.7859  4.8090  0.7859  ?       ?       21.697  1.8111 ?       ?      ?              ?         
1 1 1 20  -14 4  o 16.392  1.1826 2.7296  0.3258  2.7513  0.6796  2.7232  0.3712  16.352  2.0781 16.432  1.1296 -0.7960510E-01 2.365282  
1 1 1 20  -14 5  f 9.1120  1.5749 1.0673  0.2602  0.3399  0.6164  1.2250  0.2871  7.2245  2.8669 10.999  1.3049 -3.774977      3.149886  
1 1 1 20  -14 6  o 35.525  1.2099 12.666  0.8512  10.904  1.1177  15.099  1.3135  32.640  1.7122 38.410  1.7098 -5.770405      2.419745  
1 1 1 20  -14 7  f 16.509  1.1402 0.0000  0.0000  ?       ?       2.7544  0.3765  ?       ?      16.509  1.1402 ?              ?         
1 1 1 20  -14 8  o 14.886  1.1941 2.4700  0.2951  1.9133  0.5800  2.6644  0.3427  13.537  2.1423 16.236  1.0555 -2.699420      2.388208  
1 1 1 20  -14 9  f 7.4733  3.1410 0.2231  0.7966  0.2231  0.7966  ?       ?       7.4733  3.1410 ?       ?      ?              ?         
1 1 1 20  -14 10 o 11.931  1.1434 1.3670  0.2285  1.6681  0.4996  1.2874  0.2569  12.607  1.9815 11.254  1.1414 1.353004       2.286732  
1 1 1 20  -14 11 f 3.6417  1.5701 0.0000  0.0000  ?       ?       -0.0083 0.2080  ?       ?      3.6417  1.5701 ?              ?         
1 1 1 20  -14 12 o 13.977  1.2355 2.0907  0.2971  1.9621  0.5844  2.1356  0.3450  13.505  2.1634 14.448  1.1939 -0.9424896     2.470973  
1 1 1 20  -14 13 o 8.2711  1.2448 0.7831  0.1827  0.6267  0.3484  0.8424  0.2145  7.4835  2.1899 9.0587  1.1840 -1.575155      2.489528  
1 1 1 20  -14 14 o 10.269  1.0725 1.3014  0.1844  0.6627  0.2974  1.7000  0.2349  7.6368  1.9422 12.902  0.9105 -5.264962      2.145019  
1 1 1 20  -14 15 o 4.6399  1.1555 0.1910  0.1181  0.2732  0.2424  0.1654  0.1353  5.2048  1.8488 4.0750  1.3867 1.129718       2.311056  
1 1 1 20  -14 16 o 10.863  0.6305 1.2453  0.1317  1.0488  0.2068  1.3793  0.1707  10.078  1.0261 11.648  0.7329 -1.569852      1.260934  
1 1 1 20  -14 17 o 1.9193  0.8776 0.0000  0.0000  ?       ?       -0.0500 0.0761  ?       ?      1.9193  0.8776 ?              ?         
1 1 1 20  -13 0  o 30.702  1.1921 9.4974  0.7223  7.5248  0.9813  11.829  1.0669  27.215  1.8028 34.190  1.5603 -6.974819      2.384255  
1 1 1 20  -13 1  o 26.262  1.5937 7.2474  0.8086  5.1997  1.1529  9.2296  1.1343  22.421  2.5710 30.104  1.8841 -7.682920      3.187467  
1 1 1 20  -13 2  o 12.031  1.5471 1.5539  0.2633  1.4557  0.6627  1.5723  0.2869  11.570  2.8732 12.492  1.1485 -0.9212103     3.094204  
1 1 1 20  -13 3  o 35.246  1.1908 12.612  0.8310  12.886  1.2738  12.410  1.0963  35.536  1.7923 34.955  1.5682 0.5806770      2.381526  
1 1 1 20  -13 4  o 13.157  1.2356 1.3913  0.2482  2.4165  0.6586  1.2217  0.2679  15.314  2.1502 10.999  1.2179 4.314469       2.471177  
1 1 1 20  -13 5  o 23.154  1.1926 0.0000  0.0000  ?       ?       5.4124  0.5523  ?       ?      23.154  1.1926 ?              ?         
1 1 1 20  -13 6  o 22.563  0.9862 4.7449  0.3956  6.1149  0.8009  4.3028  0.4550  24.479  1.6359 20.647  1.1018 3.831387       1.972350  
1 1 1 20  -13 7  o 8.1350  1.5821 0.8949  0.2513  -0.8140 0.9076  1.0368  0.2615  6.1544  2.8881 10.116  1.2928 -3.961146      3.164273  
1 1 1 20  -13 8  o 11.392  1.9250 1.5592  0.4555  0.7376  0.7633  2.0137  0.5677  8.8491  3.2668 13.934  2.0372 -5.085381      3.849929  
1 1 1 20  -13 9  o 9.9630  1.4744 0.9488  0.2525  1.3471  0.5204  0.8261  0.2888  11.098  2.4120 8.8283  1.6963 2.269523       2.948773  
1 1 1 20  -13 11 o 9.9879  1.3835 1.3122  0.2525  0.4933  0.4427  1.7072  0.3075  7.0392  2.4989 12.937  1.1883 -5.897459      2.767081  
1 1 1 20  -13 13 o 12.836  1.4162 1.7053  0.3636  1.7053  0.3636  ?       ?       12.836  1.4162 ?       ?      ?              ?         
1 1 1 20  -13 14 o 7.7720  1.0516 0.0000  0.0000  ?       ?       0.6208  0.1635  ?       ?      7.7720  1.0516 ?              ?         
1 1 1 20  -13 15 o 10.691  0.9954 1.2682  0.1951  1.6699  0.2710  0.8358  0.2812  12.711  1.0660 8.6707  1.6813 4.040400       1.990827  
1 1 1 20  -13 16 o 2.3161  1.0559 0.0000  0.0000  ?       ?       -0.0655 0.1089  ?       ?      2.3161  1.0559 ?              ?         
1 1 1 20  -13 17 o 4.1450  1.2733 0.0000  0.0000  ?       ?       0.1828  0.1157  ?       ?      4.1450  1.2733 ?              ?         
1 1 1 20  -12 0  o 30.197  1.6220 9.1967  0.9612  6.9908  1.2812  12.037  1.4538  26.066  2.4576 34.328  2.1175 -8.262264      3.244023  
1 1 1 20  -12 1  o 15.350  1.2153 2.0029  0.2822  3.0320  0.7408  1.8282  0.3053  17.221  2.1507 13.479  1.1323 3.742096       2.430605  
1 1 1 20  -12 2  o 36.464  1.2347 13.533  0.8975  13.051  1.3088  13.960  1.2331  35.824  1.8267 37.105  1.6617 -1.280994      2.469445  
1 1 1 20  -12 3  f 23.469  1.0349 5.4942  0.4476  5.7871  0.8185  5.3693  0.5346  23.855  1.7156 23.083  1.1580 0.7720566      2.069852  
1 1 1 20  -12 4  o 25.302  1.0583 6.4548  0.5046  6.6125  0.8790  6.3772  0.6163  25.472  1.7254 25.132  1.2261 0.3403435      2.116678  
1 1 1 20  -12 5  o 8.5451  2.9253 0.7247  0.6021  0.7247  0.6021  ?       ?       8.5451  2.9253 ?       ?      ?              ?         
1 1 1 20  -12 6  o 25.275  1.0075 6.3406  0.4858  6.9401  0.8372  6.0362  0.5966  26.109  1.6033 24.441  1.2204 1.668171       2.014910  
1 1 1 20  -12 7  o 14.701  1.8316 0.0000  0.0000  ?       ?       2.2195  0.5385  ?       ?      14.701  1.8316 ?              ?         
1 1 1 20  -12 9  o 14.750  1.8689 2.2494  0.5513  2.2494  0.5513  ?       ?       14.750  1.8689 ?       ?      ?              ?         
1 1 1 20  -12 10 o 11.371  1.0629 1.0652  0.1987  1.8364  0.4743  0.9010  0.2189  13.320  1.7806 9.4221  1.1614 3.897788       2.125836  
1 1 1 20  -12 11 o 17.659  1.1680 1.7562  0.2429  5.6943  0.9714  1.4934  0.2509  23.185  2.0948 12.133  1.0340 11.05205       2.336066  
1 1 1 20  -12 12 o 17.022  0.8359 3.0462  0.2760  2.4569  0.4157  3.5107  0.3691  15.453  1.3451 18.591  0.9926 -3.138343      1.671704  
1 1 1 20  -12 13 o 11.328  0.9774 1.4723  0.1906  0.9701  0.3163  1.7588  0.2389  9.4840  1.7317 13.172  0.9069 -3.687641      1.954848  
1 1 1 20  -12 14 o 3.3391  1.1086 -0.1174 0.1329  -0.1621 0.3420  -0.1095 0.1443  4.1046  1.8711 2.5737  1.1895 1.530869       2.217214  
1 1 1 20  -12 15 o 8.2559  0.7794 0.0000  0.0000  ?       ?       0.6937  0.1287  ?       ?      8.2559  0.7794 ?              ?         
1 1 1 20  -11 0  o 8.8587  1.6412 0.8956  0.2474  0.5086  0.6412  0.9634  0.2682  7.9446  2.9818 9.7727  1.3722 -1.828094      3.282362  
1 1 1 20  -11 1  o 14.150  1.1306 0.0000  0.0000  ?       ?       2.0143  0.3200  ?       ?      14.150  1.1306 ?              ?         
1 1 1 20  -11 2  f 43.155  1.3810 18.978  1.1902  18.722  1.7234  19.212  1.6456  42.852  2.0108 43.457  1.8934 -0.6050339     2.761936  
1 1 1 20  -11 3  o 36.251  1.2164 13.382  0.8794  12.595  1.2661  14.115  1.2222  35.193  1.7988 37.310  1.6380 -2.116150      2.432822  
1 1 1 20  -11 4  o 44.295  1.4045 20.020  1.2368  20.743  1.8663  19.454  1.6515  44.958  2.0757 43.633  1.8925 1.324955       2.808919  
1 1 1 20  -11 5  o 20.570  1.0449 4.4758  0.3955  3.7869  0.6823  4.8246  0.4854  19.263  1.7710 21.877  1.1094 -2.614046      2.089820  
1 1 1 20  -11 6  o 15.080  1.3323 2.0508  0.2909  2.7600  0.7866  1.9384  0.3131  16.296  2.4135 13.863  1.1293 2.433032       2.664618  
1 1 1 20  -11 7  o 12.861  2.0077 0.0000  0.0000  ?       ?       1.7064  0.5164  ?       ?      12.861  2.0077 ?              ?         
1 1 1 20  -11 8  o 9.0539  1.2898 0.0000  0.0000  ?       ?       0.8306  0.2336  ?       ?      9.0539  1.2898 ?              ?         
1 1 1 20  -11 10 f 5.9073  1.7269 0.1534  0.2128  0.3241  0.6880  0.1354  0.2237  7.3377  2.9834 4.4768  1.7402 2.860848       3.453860  
1 1 1 20  -11 11 o 14.355  0.8554 1.9713  0.2142  2.3707  0.4408  1.8479  0.2450  15.189  1.4512 13.521  0.9060 1.667830       1.710783  
1 1 1 20  -11 12 o 14.318  0.7894 2.0887  0.2077  2.0945  0.3769  2.0861  0.2489  14.277  1.3198 14.358  0.8666 -0.8120728E-01 1.578871  
1 1 1 20  -11 13 o 2.6114  1.3003 -0.6708 0.2702  -0.6708 0.2702  ?       ?       2.6114  1.3003 ?       ?      ?              ?         
1 1 1 20  -11 14 o 7.4135  1.7376 0.0000  0.0000  ?       ?       0.6095  0.2534  ?       ?      7.4135  1.7376 ?              ?         
1 1 1 20  -11 15 o 5.3301  0.8366 0.2791  0.0962  0.5334  0.1483  0.0944  0.1264  7.1937  1.0309 3.4665  1.3179 3.727220       1.673235  
1 1 1 20  -11 16 o 6.9587  0.4555 0.0000  0.0000  ?       ?       0.4870  0.0634  ?       ?      6.9587  0.4555 ?              ?         
1 1 1 20  -10 0  o 41.249  1.3308 17.252  1.0969  16.288  1.5218  18.294  1.5826  40.046  1.9000 42.453  1.8640 -2.407501      2.661694  
1 1 1 20  -10 1  o 44.748  1.4118 20.345  1.2619  19.188  1.7377  21.636  1.8356  43.402  2.0019 46.093  1.9912 -2.691051      2.823541  
1 1 1 20  -10 2  o 22.339  1.0230 5.1358  0.4269  4.7641  0.7371  5.3233  0.5236  21.677  1.7002 23.001  1.1382 -1.323805      2.046013  
1 1 1 20  -10 3  o 52.538  1.6280 28.326  1.7105  27.913  2.4181  28.738  2.4199  52.145  2.3186 52.930  2.2859 -0.7842941     3.255962  
1 1 1 20  -10 4  o 27.947  1.0380 7.9919  0.5729  7.2134  0.8536  8.6302  0.7730  26.663  1.6007 29.231  1.3221 -2.568449      2.076097  
1 1 1 20  -10 5  o 6.4074  1.7289 0.0000  0.0000  ?       ?       0.4327  0.2267  ?       ?      6.4074  1.7289 ?              ?         
1 1 1 20  -10 6  o 12.763  1.6148 1.2200  0.3673  3.3320  0.7609  0.5784  0.4194  17.988  2.1149 7.5374  2.4408 10.45076       3.229617  
1 1 1 20  -10 8  o 12.704  0.9971 0.0000  0.0000  ?       ?       1.6266  0.2533  ?       ?      12.704  0.9971 ?              ?         
1 1 1 20  -10 9  o 9.1785  2.3702 0.9196  0.4380  0.9196  0.4380  ?       ?       9.1785  2.3702 ?       ?      ?              ?         
1 1 1 20  -10 10 o 3.3053  1.1310 -0.2898 0.1773  -0.6138 0.4173  -0.2184 0.1958  3.8004  1.8336 2.8101  1.3246 0.9903080      2.261987  
1 1 1 20  -10 11 o 18.361  0.7932 3.3024  0.2734  3.7844  0.4915  3.0864  0.3291  19.252  1.2765 17.469  0.9419 1.783861       1.586361  
1 1 1 20  -10 12 o 9.1822  0.9496 0.0000  0.0000  ?       ?       0.8551  0.1744  ?       ?      9.1822  0.9496 ?              ?         
1 1 1 20  -10 13 o 8.5270  1.0039 0.7790  0.1382  0.7350  0.2874  0.7922  0.1576  8.2110  1.7992 8.8431  0.8911 -0.6320639     2.007746  
1 1 1 20  -10 14 o 4.5611  1.5400 0.2090  0.1669  0.2090  0.1669  ?       ?       4.5611  1.5400 ?       ?      ?              ?         
1 1 1 20  -10 15 o 5.2124  1.8482 0.2752  0.2421  0.2752  0.2421  ?       ?       5.2124  1.8482 ?       ?      ?              ?         
1 1 1 20  -9  0  o 44.445  1.3967 20.053  1.2408  19.160  1.7280  21.004  1.7828  43.419  1.9899 45.471  1.9604 -2.051914      2.793362  
1 1 1 20  -9  1  o 33.215  1.1223 11.175  0.7403  10.995  1.1101  11.318  0.9934  32.951  1.6845 33.479  1.4836 -0.5276871     2.244651  
1 1 1 20  -9  2  o 48.464  1.5096 24.001  1.4624  23.872  2.1005  24.123  2.0372  48.319  2.1735 48.610  2.0954 -0.2912636     3.019128  
1 1 1 20  -9  4  o 32.282  1.0933 10.592  0.7034  10.006  1.0192  11.124  0.9719  31.406  1.6227 33.158  1.4655 -1.751898      2.186519  
1 1 1 20  -9  5  f 27.403  1.2244 6.3799  0.5087  9.7863  1.3336  5.7998  0.5504  30.824  2.1632 23.982  1.1474 6.842501       2.448720  
1 1 1 20  -9  6  o 25.766  1.1312 6.7434  0.5803  7.6448  0.8378  5.9121  0.8045  27.438  1.5267 24.093  1.6696 3.344786       2.262366  
1 1 1 20  -9  7  f 31.622  1.0479 10.145  0.6571  10.306  0.9992  10.022  0.8724  31.811  1.5705 31.433  1.3877 0.3784790      2.095712  
1 1 1 20  -9  8  o 20.889  0.8919 4.5344  0.3624  3.7116  0.5457  5.1841  0.4849  19.112  1.4275 22.666  1.0696 -3.554367      1.783782  
1 1 1 20  -9  9  o 9.3501  1.6814 0.4873  0.2363  1.8927  0.7060  0.3100  0.2507  13.075  2.7829 5.6253  1.8878 7.449705       3.362838  
1 1 1 20  -9  10 o 8.3183  1.2223 0.6575  0.1722  0.8724  0.3680  0.5972  0.1949  8.9722  2.0880 7.6644  1.2712 1.307811       2.444541  
1 1 1 20  -9  11 o 21.275  0.7866 4.5440  0.3255  4.8298  0.5324  4.3733  0.4114  21.768  1.2230 20.782  0.9897 0.9862499      1.573275  
1 1 1 20  -9  12 o 5.6026  1.8160 0.3243  0.2321  0.3243  0.2321  ?       ?       5.6026  1.8160 ?       ?      ?              ?         
1 1 1 20  -9  13 f 11.623  0.8094 1.2781  0.1798  0.8786  0.2244  1.9928  0.3002  9.2620  1.2117 13.984  1.0734 -4.722453      1.618708  
1 1 1 20  -9  14 o 13.757  0.5546 1.9378  0.1511  1.6876  0.2185  2.1671  0.2092  12.882  0.8481 14.633  0.7148 -1.751252      1.109103  
1 1 1 20  -9  15 o 10.884  0.5599 0.0000  0.0000  ?       ?       1.1955  0.1219  ?       ?      10.884  0.5599 ?              ?         
1 1 1 20  -8  0  o 50.924  1.5730 26.193  1.5926  24.204  2.1160  28.793  2.4187  48.739  2.1707 53.109  2.2771 -4.369892      3.145968  
1 1 1 20  -8  1  o 38.772  1.2330 14.763  0.9282  17.165  1.5491  13.418  1.1593  41.114  1.8839 36.430  1.5912 4.684399       2.465958  
1 1 1 20  -8  2  o 12.336  1.2688 1.6415  0.2451  1.4416  0.5180  1.6991  0.2782  11.672  2.3010 13.000  1.0699 -1.327444      2.537547  
1 1 1 20  -8  3  o 9.6907  2.6393 1.0028  0.5252  1.0028  0.5252  ?       ?       9.6907  2.6393 ?       ?      ?              ?         
1 1 1 20  -8  4  o 32.170  1.0752 10.498  0.6878  10.283  1.0229  10.675  0.9293  31.845  1.6061 32.494  1.4299 -0.6488132     2.150390  
1 1 1 20  -8  5  o 6.9894  1.7655 0.4495  0.3153  0.2081  0.5383  0.5756  0.3891  6.5088  2.6414 7.4700  2.3433 -0.9611697     3.531034  
1 1 1 20  -8  6  o 47.115  1.4650 22.833  1.3802  22.545  1.9631  23.115  1.9408  46.805  2.0971 47.425  2.0462 -0.6204796     2.929978  
1 1 1 20  -8  7  o 21.984  0.8823 4.9650  0.3797  4.4525  0.5821  5.3446  0.5010  20.950  1.3892 23.017  1.0882 -2.066368      1.764684  
1 1 1 20  -8  8  o 7.3271  1.4119 0.4072  0.1815  0.9447  0.4194  0.2834  0.2013  9.3507  2.2635 5.3035  1.6885 4.047232       2.823888  
1 1 1 20  -8  9  o 14.337  1.6187 2.8154  0.2983  1.3844  0.7139  3.1180  0.3283  11.089  3.0999 17.586  0.9334 -6.496815      3.237352  
1 1 1 20  -8  10 o 14.109  0.7602 1.6406  0.1836  2.8191  0.4113  1.3474  0.2052  16.658  1.2345 11.560  0.8874 5.097800       1.520363  
1 1 1 20  -8  11 o 22.060  1.0150 0.0000  0.0000  ?       ?       4.9319  0.4478  ?       ?      22.060  1.0150 ?              ?         
1 1 1 20  -8  12 f 14.382  0.6479 1.9487  0.1718  2.4842  0.3258  1.7423  0.2022  15.627  1.0424 13.138  0.7696 2.488758       1.295702  
1 1 1 20  -8  13 o 15.226  0.6744 2.3509  0.2048  2.6045  0.2951  2.1154  0.2844  16.025  0.9208 14.428  0.9856 1.597541       1.348804  
1 1 1 20  -8  14 o 6.9135  1.2597 0.0000  0.0000  ?       ?       0.5105  0.1677  ?       ?      6.9135  1.2597 ?              ?         
1 1 1 20  -8  15 o 8.8783  0.5042 0.0000  0.0000  ?       ?       0.7942  0.0895  ?       ?      8.8783  0.5042 ?              ?         
1 1 1 20  -7  0  o 32.555  1.0937 10.726  0.7097  10.302  1.0345  11.104  0.9755  31.931  1.6198 33.180  1.4700 -1.248924      2.187404  
1 1 1 20  -7  1  o 17.743  1.6314 3.1846  0.5789  3.1846  0.5789  ?       ?       17.743  1.6314 ?       ?      ?              ?         
1 1 1 20  -7  2  o 15.364  1.1058 2.6667  0.2962  1.7386  0.5117  3.1342  0.3632  13.068  1.9580 17.659  1.0283 -4.591800      2.211553  
1 1 1 20  -7  3  o 13.964  0.9725 0.0000  0.0000  ?       ?       1.9589  0.2716  ?       ?      13.964  0.9725 ?              ?         
1 1 1 20  -7  4  o 39.081  1.5117 15.578  1.0926  15.861  1.9661  15.451  1.3142  39.157  2.5106 39.006  1.6847 0.1508636      3.023458  
1 1 1 20  -7  5  o 33.817  1.5399 11.761  1.0387  12.102  1.5345  11.472  1.4111  34.239  2.2408 33.395  2.1127 0.8440323      3.079739  
1 1 1 20  -7  6  o 15.947  1.0354 2.6688  0.2700  2.4212  0.5695  2.7406  0.3067  15.386  1.8507 16.507  0.9289 -1.121469      2.070766  
1 1 1 20  -7  7  o 13.244  0.9856 0.0000  0.0000  ?       ?       1.7670  0.2610  ?       ?      13.244  0.9856 ?              ?         
1 1 1 20  -7  8  o 28.606  1.1359 8.4166  0.6429  8.9170  0.8655  7.8008  0.9601  29.612  1.4615 27.601  1.7392 2.010830       2.271724  
1 1 1 20  -7  9  o 11.455  1.4001 1.3368  0.3208  1.3368  0.3208  ?       ?       11.455  1.4001 ?       ?      ?              ?         
1 1 1 20  -7  10 o 23.064  0.7997 4.6253  0.3250  7.1401  0.6856  3.8963  0.3691  26.482  1.2945 19.645  0.9395 6.836376       1.599465  
1 1 1 20  -7  11 o 13.887  0.6474 1.8828  0.1697  2.1537  0.3018  1.7576  0.2052  14.570  1.0357 13.203  0.7771 1.366628       1.294783  
1 1 1 20  -7  12 f 20.365  0.7181 4.2300  0.2897  4.1060  0.4370  4.3273  0.3870  20.073  1.0885 20.657  0.9368 -0.5841236     1.436140  
1 1 1 20  -7  14 o 7.1559  1.3802 0.5953  0.1752  0.4289  0.4424  0.6262  0.1908  6.5454  2.4720 7.7664  1.2284 -1.220992      2.760435  
1 1 1 20  -6  0  o 38.793  1.2999 15.092  1.0031  16.974  1.5159  13.626  1.3379  40.918  1.8524 36.668  1.8243 4.249920       2.599885  
1 1 1 20  -6  1  o 20.286  1.4483 4.1531  0.5876  4.1531  0.5876  ?       ?       20.286  1.4483 ?       ?      ?              ?         
1 1 1 20  -6  2  o 30.100  1.0144 9.1778  0.6087  8.6210  0.8787  9.6915  0.8439  29.205  1.5043 30.995  1.3614 -1.790155      2.028900  
1 1 1 20  -6  3  o 39.281  1.2264 15.592  0.9582  16.251  1.4446  15.074  1.2804  39.996  1.8059 38.567  1.6599 1.428326       2.452889  
1 1 1 20  -6  4  o 23.195  1.0586 5.0115  0.4042  6.2461  0.9125  4.7101  0.4508  24.754  1.8431 21.636  1.0419 3.117886       2.117193  
1 1 1 20  -6  5  o 23.831  1.0431 5.7931  0.4938  6.1583  0.6752  5.3732  0.7241  24.666  1.3687 22.995  1.5744 1.670547       2.086193  
1 1 1 20  -6  6  o 22.635  1.0510 0.0000  0.0000  ?       ?       5.1615  0.4758  ?       ?      22.635  1.0510 ?              ?         
1 1 1 20  -6  7  o 31.199  1.0006 9.8240  0.6182  10.332  0.9527  9.4548  0.8124  31.863  1.4951 30.536  1.3303 1.326876       2.001234  
1 1 1 20  -6  8  o 3.6394  1.5728 0.0000  0.0000  ?       ?       -0.0200 0.2097  ?       ?      3.6394  1.5728 ?              ?         
1 1 1 20  -6  9  o 15.345  0.7161 2.4335  0.2140  2.0716  0.3268  2.7049  0.2830  14.303  1.1426 16.387  0.8635 -2.084740      1.432215  
1 1 1 20  -6  10 f 12.164  0.8009 0.0000  0.0000  ?       ?       1.4906  0.1948  ?       ?      12.164  0.8009 ?              ?         
1 1 1 20  -6  11 o 17.358  0.6429 3.0638  0.2218  2.8799  0.3263  3.2216  0.3023  16.858  0.9678 17.858  0.8465 -0.9999390     1.285827  
1 1 1 20  -6  12 o 3.5419  1.3109 0.1026  0.1231  0.1026  0.1231  ?       ?       3.5419  1.3109 ?       ?      ?              ?         
1 1 1 20  -6  13 o 7.9054  0.9273 0.6351  0.1466  0.6351  0.1466  ?       ?       7.9054  0.9273 ?       ?      ?              ?         
1 1 1 20  -6  14 o 7.9756  1.3263 0.4653  0.1634  1.2465  0.4349  0.3368  0.1764  10.406  2.1615 5.5455  1.5376 4.860217       2.652640  
1 1 1 20  -5  0  o 21.997  1.0693 4.7432  0.4634  4.0415  0.5970  5.8072  0.7351  20.012  1.4916 23.982  1.5327 -3.970129      2.138651  
1 1 1 20  -5  1  o 3.1890  1.5734 0.0000  0.0000  ?       ?       -0.8058 0.3648  ?       ?      3.1890  1.5734 ?              ?         
1 1 1 20  -5  2  o 24.105  1.0237 5.6818  0.4833  4.9997  0.6123  6.8086  0.7870  22.259  1.3755 25.951  1.5164 -3.691559      2.047318  
1 1 1 20  -5  3  o 45.665  1.4435 21.257  1.3172  22.122  1.9121  20.475  1.8173  46.542  2.0541 44.788  2.0287 1.754158       2.887062  
1 1 1 20  -5  4  o 12.451  1.9753 1.5869  0.4919  1.5869  0.4919  ?       ?       12.451  1.9753 ?       ?      ?              ?         
1 1 1 20  -5  5  o 18.851  0.9593 3.5983  0.3615  3.6848  0.5080  3.5095  0.5146  19.085  1.3309 18.617  1.3820 0.4679680      1.918651  
1 1 1 20  -5  6  o 33.282  1.3607 11.331  0.8146  11.432  1.5329  11.291  0.9616  33.202  2.3084 33.362  1.4411 -0.1603508     2.721357  
1 1 1 20  -5  7  o 20.986  0.7777 4.4581  0.3204  4.3850  0.5012  4.5086  0.4167  20.820  1.2037 21.151  0.9850 -0.3316135     1.555347  
1 1 1 20  -5  9  o 17.308  0.7024 3.0722  0.2371  2.7830  0.3688  3.2758  0.3095  16.581  1.1122 18.034  0.8582 -1.452473      1.404829  
1 1 1 20  -5  10 o 15.658  0.6332 2.4667  0.1929  2.5153  0.3126  2.4368  0.2451  15.765  0.9914 15.551  0.7880 0.2137203      1.266415  
1 1 1 20  -5  11 o 9.1824  0.8936 0.8534  0.1641  0.8534  0.1641  ?       ?       9.1824  0.8936 ?       ?      ?              ?         
1 1 1 20  -5  12 o 6.1373  0.8034 0.0000  0.0000  ?       ?       0.3806  0.0986  ?       ?      6.1373  0.8034 ?              ?         
1 1 1 20  -5  13 o 4.3563  0.8237 0.2175  0.0716  0.1283  0.1366  0.2513  0.0841  3.8157  1.3848 4.8969  0.8922 -1.081223      1.647339  
1 1 1 20  -5  14 o 13.226  1.1541 1.9564  0.2633  1.7031  0.5021  2.0525  0.3092  12.360  2.0310 14.092  1.0969 -1.732284      2.308265  
1 1 1 20  -4  1  o 12.374  1.1659 1.4845  0.2822  1.9757  0.4549  1.1772  0.3598  13.969  1.6284 10.779  1.6690 3.189717       2.331804  
1 1 1 20  -4  2  o 42.041  1.3424 17.896  1.1257  19.212  1.6672  16.794  1.5262  43.446  1.9187 40.635  1.8779 2.811058       2.684749  
1 1 1 20  -4  3  o 8.6526  1.2914 0.6995  0.2333  1.4119  0.3734  0.2430  0.2989  11.802  1.5818 5.5029  2.0417 6.299383       2.582728  
1 1 1 20  -4  4  o 12.808  1.2460 0.0000  0.0000  ?       ?       1.6568  0.3192  ?       ?      12.808  1.2460 ?              ?         
1 1 1 20  -4  5  f 35.818  1.5806 13.010  1.1170  11.852  1.4433  14.740  1.7636  33.921  2.1275 37.715  2.3381 -3.794250      3.161143  
1 1 1 20  -4  6  o 31.030  1.0635 9.7974  0.6596  10.159  0.9306  9.4328  0.9351  31.616  1.4717 30.444  1.5358 1.171938       2.127101  
1 1 1 20  -4  7  o 24.636  0.9231 5.9776  0.4438  5.4150  0.5591  6.9356  0.7296  23.137  1.2083 26.135  1.3958 -2.997892      1.846168  
1 1 1 20  -4  8  o 16.729  1.0576 2.8281  0.3538  2.8281  0.3538  ?       ?       16.729  1.0576 ?       ?      ?              ?         
1 1 1 20  -4  9  o 9.6093  2.9382 1.0246  0.6170  1.0246  0.6170  ?       ?       9.6093  2.9382 ?       ?      ?              ?         
1 1 1 20  -4  10 f 7.6725  1.0182 0.5967  0.1562  0.5967  0.1562  ?       ?       7.6725  1.0182 ?       ?      ?              ?         
1 1 1 20  -4  11 o 10.995  0.5268 1.1964  0.1113  1.3022  0.1886  1.1398  0.1379  11.349  0.8308 10.640  0.6481 0.7086296      1.053670  
1 1 1 20  -4  12 o 3.2894  1.1266 0.0000  0.0000  ?       ?       0.1018  0.0893  ?       ?      3.2894  1.1266 ?              ?         
1 1 1 20  -4  13 o 6.1266  0.7924 0.4507  0.0997  0.0643  0.1459  0.7894  0.1366  3.4341  1.3828 8.8192  0.7744 -5.385101      1.584875  
1 1 1 20  -4  14 o 9.3666  1.1658 0.0000  0.0000  ?       ?       0.9125  0.2184  ?       ?      9.3666  1.1658 ?              ?         
1 1 1 20  -4  15 o 1.9298  0.9143 0.0000  0.0000  ?       ?       -0.1103 0.0948  ?       ?      1.9298  0.9143 ?              ?         
1 1 1 20  -3  0  o 7.3627  1.4794 0.5477  0.2605  0.1007  0.3874  0.9165  0.3519  5.4043  2.2248 9.3211  1.9506 -3.916771      2.958840  
1 1 1 20  -3  1  o 23.841  0.9645 5.6619  0.4561  5.1983  0.5996  6.2982  0.7025  22.705  1.3204 24.978  1.4062 -2.272932      1.928963  
1 1 1 20  -3  2  o 14.980  0.9195 2.2457  0.2742  2.4502  0.4128  2.0841  0.3669  15.584  1.3243 14.377  1.2759 1.206850       1.838930  
1 1 1 20  -3  3  o 29.312  1.0648 8.6893  0.6203  8.5296  0.8288  8.8926  0.9354  29.027  1.4277 29.597  1.5801 -0.5704384     2.129587  
1 1 1 20  -3  4  o 19.634  0.8445 3.6853  0.3218  4.8113  0.5410  3.0688  0.4003  21.825  1.2393 17.443  1.1474 4.382263       1.688927  
1 1 1 20  -3  5  o 33.979  1.4940 11.875  1.0138  11.464  1.3893  12.344  1.4829  33.366  2.0819 34.592  2.1434 -1.226074      2.988039  
1 1 1 20  -3  6  o 28.948  1.0097 8.5014  0.5827  8.3308  0.7895  8.7056  0.8636  28.646  1.3781 29.251  1.4762 -0.6051006     2.019462  
1 1 1 20  -3  7  o 21.239  0.8784 4.5220  0.3703  4.2082  0.4886  4.9455  0.5676  20.392  1.1980 22.086  1.2850 -1.694565      1.756825  
1 1 1 20  -3  8  o 23.247  0.8547 5.4629  0.3967  5.8717  0.5804  5.1044  0.5435  24.061  1.2060 22.433  1.2115 1.628431       1.709416  
1 1 1 20  -3  9  o 10.015  2.2129 1.2005  0.5427  1.6087  0.6465  0.2262  0.9988  11.951  2.7587 8.0794  3.4608 3.871153       4.425750  
1 1 1 20  -3  10 o 2.0800  0.7088 -0.1634 0.0801  -0.1661 0.1420  -0.1622 0.0970  2.3679  1.1204 1.7921  0.8684 0.5757513      1.417548  
1 1 1 20  -3  11 o 8.9780  0.5968 0.8461  0.1020  0.6975  0.1630  0.9418  0.1308  8.2872  0.9834 9.6689  0.6763 -1.381694      1.193540  
1 1 1 20  -3  12 o 8.2325  0.6826 0.0000  0.0000  ?       ?       0.6839  0.1124  ?       ?      8.2325  0.6826 ?              ?         
1 1 1 20  -3  13 o 8.6073  0.7097 0.7624  0.1160  0.7535  0.1969  0.7672  0.1436  8.5331  1.1535 8.6816  0.8271 -0.1484737     1.419361  
1 1 1 20  -3  14 o 12.990  0.6808 0.0000  0.0000  ?       ?       1.7084  0.1769  ?       ?      12.990  0.6808 ?              ?         
1 1 1 20  -3  15 o 6.4946  0.9950 0.0000  0.0000  ?       ?       0.4357  0.1292  ?       ?      6.4946  0.9950 ?              ?         
1 1 1 20  -2  0  o 16.397  0.9104 2.6831  0.2966  2.9445  0.4518  2.4852  0.3933  17.088  1.3221 15.706  1.2520 1.382551       1.820829  
1 1 1 20  -2  1  o 27.546  1.0006 7.6478  0.5501  7.4409  0.7502  7.8886  0.8091  27.150  1.3815 27.942  1.4478 -0.7919350     2.001226  
1 1 1 20  -2  2  o 26.491  1.3506 7.0918  0.7156  7.0918  0.7156  ?       ?       26.491  1.3506 ?       ?      ?              ?         
1 1 1 20  -2  3  o 41.470  1.3176 17.481  1.0891  18.886  1.6236  16.332  1.4686  42.963  1.8896 39.977  1.8368 2.986034       2.635228  
1 1 1 20  -2  4  o 14.204  0.8107 2.0364  0.2301  2.0703  0.3201  2.0002  0.3309  14.329  1.1170 14.078  1.1752 0.2510681      1.621327  
1 1 1 20  -2  5  o 30.340  1.2544 9.0226  0.7187  10.666  1.2836  8.2724  0.8673  32.171  1.9950 28.510  1.5211 3.661022       2.508731  
1 1 1 20  -2  6  o 19.682  0.8416 3.9271  0.3298  4.0387  0.4499  3.7975  0.4850  19.996  1.1249 19.367  1.2520 0.6290627      1.683106  
1 1 1 20  -2  7  o 18.162  0.7682 3.3020  0.2768  3.0850  0.3650  3.5961  0.4248  17.474  1.0444 18.850  1.1268 -1.376013      1.536363  
1 1 1 20  -2  8  o 18.982  0.7596 3.5675  0.2848  3.1576  0.3690  4.1715  0.4479  17.669  1.0443 20.295  1.1035 -2.626186      1.519291  
1 1 1 20  -2  9  o 8.3462  3.5345 0.0000  0.0000  ?       ?       0.3601  1.0214  ?       ?      8.3462  3.5345 ?              ?         
1 1 1 20  -2  10 o 3.4338  1.3905 0.0555  0.1487  0.0555  0.1487  ?       ?       3.4338  1.3905 ?       ?      ?              ?         
1 1 1 20  -2  11 o 17.583  0.7239 3.1448  0.2539  3.1347  0.3465  3.1564  0.3731  17.564  0.9864 17.603  1.0598 -0.3892326E-01 1.447799  
1 1 1 20  -2  12 o 7.2959  0.7174 0.5188  0.0914  0.6018  0.1862  0.4924  0.1049  7.6216  1.2215 6.9701  0.7526 0.6515398      1.434743  
1 1 1 20  -2  13 o 22.428  0.9086 5.1049  0.3648  5.6669  0.7059  4.9001  0.4261  23.024  1.5329 21.833  0.9759 1.190868       1.817161  
1 1 1 20  -2  14 o 11.292  0.6984 0.0000  0.0000  ?       ?       1.2930  0.1577  ?       ?      11.292  0.6984 ?              ?         
1 1 1 20  -1  0  o 32.059  1.0774 10.342  0.6890  11.283  1.0172  9.5448  0.9366  33.399  1.5228 30.718  1.5246 2.680599       2.154809  
1 1 1 20  -1  1  o 15.057  1.2241 2.2863  0.3686  2.2863  0.3686  ?       ?       15.057  1.2241 ?       ?      ?              ?         
1 1 1 20  -1  2  o 41.926  1.3288 17.975  1.1137  17.913  1.5495  18.043  1.6018  41.865  1.8506 41.988  1.9075 -0.1232567     2.657677  
1 1 1 20  -1  3  o 31.329  1.0558 9.9175  0.6600  10.826  0.9684  9.1291  0.9020  32.667  1.4823 29.991  1.5038 2.675907       2.111525  
1 1 1 20  -1  4  o 22.272  0.8416 4.9616  0.3710  4.6864  0.4855  5.3478  0.5751  21.549  1.1266 22.995  1.2505 -1.446003      1.683154  
1 1 1 20  -1  5  o 8.7863  1.1072 0.0000  0.0000  ?       ?       0.7795  0.1946  ?       ?      8.7863  1.1072 ?              ?         
1 1 1 20  -1  6  o 24.046  1.0594 5.8791  0.5082  6.1421  0.7518  5.6580  0.6896  24.529  1.5326 23.564  1.4632 0.9651527      2.118865  
1 1 1 20  -1  7  o 33.538  1.2874 11.474  0.8110  11.206  0.9856  12.037  1.4272  33.115  1.4882 33.962  2.1012 -0.8473053     2.574841  
1 1 1 20  -1  8  o 25.264  0.9124 6.4997  0.4597  6.3633  0.6243  6.6611  0.6794  24.990  1.2491 25.537  1.3302 -0.5464268     1.824716  
1 1 1 20  -1  9  o 9.9578  0.6431 0.9854  0.1240  1.0762  0.2062  0.9340  0.1553  10.298  1.0013 9.6178  0.8071 0.6800776      1.286103  
1 1 1 20  -1  10 o 21.497  1.6918 5.1414  0.7000  6.5842  0.9867  3.6797  0.9932  24.880  1.9829 18.113  2.7416 6.767601       3.383513  
1 1 1 20  -1  12 o 15.847  0.7241 2.5705  0.2285  2.4825  0.3071  2.6794  0.3419  15.559  0.9870 16.134  1.0597 -0.5747089     1.448144  
1 1 1 20  -1  13 o 8.9842  0.7360 0.7830  0.1158  0.9328  0.2361  0.7355  0.1329  9.4616  1.2477 8.5067  0.7812 0.9549932      1.472083  
1 1 1 20  -1  14 o 11.809  0.8105 1.4834  0.1863  1.2961  0.2865  1.6208  0.2453  11.083  1.2923 12.535  0.9787 -1.451191      1.621081  
1 1 1 20  0   0  o 23.099  0.8771 5.3827  0.4051  5.5338  0.5759  5.2347  0.5700  23.422  1.2294 22.776  1.2514 0.6452732      1.754250  
1 1 1 20  0   1  o 30.834  1.0475 9.6311  0.6434  9.5235  0.8696  9.7612  0.9564  30.662  1.4180 31.006  1.5423 -0.3440800     2.095095  
1 1 1 20  0   2  f 22.378  1.2024 0.0000  0.0000  ?       ?       5.0558  0.5382  ?       ?      22.378  1.2024 ?              ?         
1 1 1 20  0   3  o 15.754  0.7621 2.4442  0.2372  2.1297  0.3076  2.9051  0.3724  14.536  1.0582 16.972  1.0971 -2.435970      1.524229  
1 1 1 20  0   5  o 29.903  1.3227 8.7616  0.7119  10.246  1.3844  8.2280  0.8300  31.374  2.2063 28.431  1.4596 2.943157       2.645439  
1 1 1 20  0   6  o 35.912  1.1557 13.213  0.8294  13.823  1.1997  12.654  1.1480  36.705  1.6343 35.119  1.6344 1.585545       2.311318  
1 1 1 20  0   7  o 17.113  1.1343 2.9714  0.3882  2.9714  0.3882  ?       ?       17.113  1.1343 ?       ?      ?              ?         
1 1 1 20  0   8  o 12.314  0.6920 1.3347  0.1582  0.8778  0.1898  2.3773  0.2867  9.3022  1.0201 15.326  0.9352 -6.023900      1.383912  
1 1 1 20  0   9  o 19.885  0.7520 3.9719  0.2968  3.6002  0.3911  4.4763  0.4556  18.811  1.0395 20.959  1.0869 -2.147476      1.503974  
1 1 1 20  0   10 o 10.545  0.6271 1.0621  0.1267  1.3585  0.2213  0.9177  0.1545  11.565  0.9570 9.5261  0.8107 2.038416       1.254208  
1 1 1 20  0   11 o 11.246  1.3404 1.3088  0.1802  1.5127  0.5591  1.2852  0.1904  11.255  2.5435 11.237  0.8471 0.1810932E-01  2.680835  
1 1 1 20  0   12 o 17.156  0.7432 3.0314  0.2546  2.9097  0.3479  3.1718  0.3735  16.794  1.0359 17.518  1.0661 -0.7243176     1.486474  
1 1 1 20  0   13 o 13.219  0.8726 1.8399  0.2247  1.3580  0.3123  2.3574  0.3237  11.339  1.3772 15.099  1.0718 -3.759929      1.745124  
1 1 1 20  0   14 o 5.1814  1.2191 0.3019  0.1435  0.1241  0.3088  0.3509  0.1620  4.7367  1.9712 5.6262  1.4349 -0.8895283     2.438145  
1 1 1 20  0   15 o 2.8761  1.3376 0.0000  0.0000  ?       ?       -0.1393 0.1861  ?       ?      2.8761  1.3376 ?              ?         
1 1 1 20  1   0  o 27.951  1.5648 7.9432  0.8585  7.4757  1.0996  8.6729  1.3740  26.979  2.0380 28.923  2.3752 -1.943993      3.129674  
1 1 1 20  1   2  o 11.356  1.0452 1.2996  0.2374  1.2996  0.2374  ?       ?       11.356  1.0452 ?       ?      ?              ?         
1 1 1 20  1   3  o 10.879  0.9843 1.1927  0.2142  1.1927  0.2142  ?       ?       10.879  0.9843 ?       ?      ?              ?         
1 1 1 20  1   4  o 13.705  0.6446 1.8866  0.1764  1.8205  0.2408  1.9632  0.2590  13.448  0.8954 13.962  0.9277 -0.5138292     1.289300  
1 1 1 20  1   5  o 35.006  1.1409 12.563  0.7986  12.907  1.1340  12.225  1.1250  35.490  1.5976 34.523  1.6293 0.9661713      2.281898  
1 1 1 20  1   6  o 11.129  0.6321 1.1727  0.1357  1.5612  0.2326  0.9723  0.1671  12.436  0.9354 9.8221  0.8505 2.614048       1.264235  
1 1 1 20  1   7  o 12.982  0.6499 1.7053  0.1685  1.5938  0.2375  1.8184  0.2392  12.550  0.9460 13.414  0.8914 -0.8639765     1.299835  
1 1 1 20  1   8  o 16.218  0.7815 2.4718  0.2422  2.0000  0.2943  3.4627  0.4265  14.021  1.0496 18.414  1.1582 -4.393628      1.563003  
1 1 1 20  1   9  o 6.6666  0.8867 0.4882  0.1083  0.3924  0.1828  0.5400  0.1344  6.0355  1.5155 7.2977  0.9210 -1.262192      1.773417  
1 1 1 20  1   10 o 5.2241  1.0030 0.2736  0.1014  0.3641  0.1833  0.2336  0.1218  5.7775  1.5526 4.6708  1.2703 1.106760       2.006030  
1 1 1 20  1   11 o 15.934  1.6886 3.5849  0.3931  4.2286  0.4589  1.8088  0.7623  20.204  1.1356 11.664  3.1806 8.539867       3.377271  
1 1 1 20  1   12 o 14.250  1.1222 2.0995  0.3198  2.0995  0.3198  ?       ?       14.250  1.1222 ?       ?      ?              ?         
1 1 1 20  1   13 o 8.1757  1.0864 0.7599  0.1610  0.6531  0.2795  0.8129  0.1969  7.5173  1.8653 8.8341  1.1144 -1.316763      2.172885  
1 1 1 20  1   14 o 6.3660  1.1569 0.5417  0.1685  0.0205  0.3454  0.7046  0.1931  4.5431  1.9910 8.1888  1.1789 -3.645782      2.313890  
1 1 1 20  2   0  o 19.315  1.6063 3.8641  0.6015  3.8782  0.7640  3.8411  0.9754  19.443  1.9648 19.187  2.5418 0.2556705      3.212629  
1 1 1 20  2   1  o 15.842  1.8976 2.6687  0.5537  2.6430  0.6810  2.7189  0.9512  15.990  2.1295 15.693  3.1416 0.2968149      3.795279  
1 1 1 20  2   2  o 10.787  1.0102 1.1730  0.2179  1.1730  0.2179  ?       ?       10.787  1.0102 ?       ?      ?              ?         
1 1 1 20  2   3  o 12.699  0.6640 1.6237  0.1684  1.6389  0.2448  1.6100  0.2321  12.753  0.9598 12.645  0.9178 0.1086321      1.327986  
1 1 1 20  2   4  o 37.529  1.4417 14.645  1.0336  14.667  1.7362  14.633  1.2865  37.333  2.3253 37.726  1.7050 -0.3932076     2.883424  
1 1 1 20  2   5  o 6.4159  0.8226 0.3241  0.1046  0.9089  0.1908  0.0727  0.1251  9.4823  1.0063 3.3495  1.3015 6.132776       1.645131  
1 1 1 20  2   6  o 6.0995  0.8383 0.2752  0.1030  0.8125  0.1941  0.0646  0.1215  8.9461  1.0846 3.2528  1.2785 5.693360       1.676546  
1 1 1 20  2   7  o 20.008  0.7712 4.0568  0.3067  3.9042  0.4088  4.2534  0.4640  19.595  1.0430 20.421  1.1362 -0.8258324     1.542347  
1 1 1 20  2   8  o 2.8556  1.3272 -0.1540 0.1829  -0.1540 0.1829  ?       ?       2.8556  1.3272 ?       ?      ?              ?         
1 1 1 20  2   9  o 5.2404  0.9663 0.3202  0.1089  0.1205  0.1978  0.4071  0.1305  4.1683  1.6331 6.3126  1.0333 -2.144262      1.932546  
1 1 1 20  2   10 o 13.017  0.6835 1.7183  0.1759  1.8476  0.2739  1.6277  0.2294  13.411  1.0211 12.622  0.9088 0.7886648      1.366979  
1 1 1 20  2   11 o 11.630  0.7914 1.4304  0.1762  1.2743  0.2847  1.5274  0.2244  11.040  1.2892 12.219  0.9183 -1.178252      1.582838  
1 1 1 20  2   12 o 13.093  2.8459 0.0000  0.0000  ?       ?       2.2066  0.7244  ?       ?      13.093  2.8459 ?              ?         
1 1 1 20  2   13 o 9.8950  1.5380 1.0594  0.3044  1.0594  0.3044  ?       ?       9.8950  1.5380 ?       ?      ?              ?         
1 1 1 20  2   14 o 12.581  1.0354 1.4065  0.2170  2.3437  0.5036  1.1927  0.2405  14.497  1.7369 10.665  1.1276 3.831841       2.070778  
1 1 1 20  3   0  o 28.256  0.9537 8.0969  0.5389  8.2316  0.7673  7.9659  0.7571  28.488  1.3467 28.023  1.3509 0.4648266      1.907494  
1 1 1 20  3   1  o 2.9967  0.9436 -0.0896 0.1186  -0.1879 0.1672  0.0098  0.1682  2.6008  1.2254 3.3926  1.4354 -0.7917190     1.887266  
1 1 1 20  3   2  o 31.294  1.6670 9.4229  0.9983  13.667  1.7443  7.3555  1.2174  36.065  2.4182 26.522  2.2952 9.543674       3.333989  
1 1 1 20  3   3  o 25.290  0.8590 6.3878  0.4293  5.8798  0.5578  7.1261  0.6725  24.092  1.1577 26.488  1.2694 -2.396250      1.718015  
1 1 1 20  3   4  o 4.2885  2.0867 -0.9343 0.5706  -0.9343 0.5706  ?       ?       4.2885  2.0867 ?       ?      ?              ?         
1 1 1 20  3   5  o 6.2549  1.1151 0.0000  0.0000  ?       ?       0.4091  0.1345  ?       ?      6.2549  1.1151 ?              ?         
1 1 1 20  3   7  o 7.5420  0.7845 0.5224  0.1093  0.8265  0.1978  0.3886  0.1312  9.0038  1.0983 6.0803  1.1206 2.923491       1.569016  
1 1 1 20  3   8  o 5.8917  1.1706 0.0000  0.0000  ?       ?       0.3678  0.1330  ?       ?      5.8917  1.1706 ?              ?         
1 1 1 20  3   10 o 6.3991  1.0425 0.5078  0.1427  0.1518  0.2378  0.7078  0.1783  4.5220  1.7851 8.2762  1.0772 -3.754284      2.084908  
1 1 1 20  3   11 o 14.316  0.7708 2.1060  0.2183  2.2416  0.3385  2.0094  0.2855  14.677  1.1532 13.954  1.0231 0.7229929      1.541597  
1 1 1 20  3   13 o 7.7519  1.8625 0.6705  0.2792  0.6124  0.3043  0.9802  0.7020  7.1567  2.0311 8.3471  3.1225 -1.190327      3.725007  
1 1 1 20  3   14 o 7.8097  2.2983 0.7766  0.3827  0.7766  0.3827  ?       ?       7.8097  2.2983 ?       ?      ?              ?         
1 1 1 20  3   15 o 10.090  2.5634 1.3514  0.5185  1.3514  0.5185  ?       ?       10.090  2.5634 ?       ?      ?              ?         
1 1 1 20  4   0  o 31.480  1.0321 10.086  0.6494  10.290  0.9089  9.8732  0.9282  31.817  1.4283 31.144  1.4901 0.6729355      2.064136  
1 1 1 20  4   1  o 27.138  0.9204 7.4846  0.4993  7.6474  0.6998  7.3159  0.7125  27.447  1.2749 26.829  1.3278 0.6183052      1.840782  
1 1 1 20  4   2  o 25.885  0.9372 6.6291  0.4772  5.8282  0.6109  7.8824  0.7642  23.951  1.2754 27.819  1.3735 -3.867968      1.874331  
1 1 1 20  4   3  o 9.0270  2.1311 0.9037  0.4617  1.1061  0.5587  0.4682  0.8197  9.9364  2.7291 8.1177  3.2738 1.818705       4.262128  
1 1 1 20  4   4  o 10.295  2.0902 1.1464  0.4517  0.8382  0.5769  1.6345  0.7261  8.7301  2.8635 11.859  3.0457 -3.129314      4.180479  
1 1 1 20  4   5  o 8.2139  1.1967 0.6896  0.1966  0.6896  0.1966  ?       ?       8.2139  1.1967 ?       ?      ?              ?         
1 1 1 20  4   6  o 12.535  0.9970 1.5966  0.2499  1.5966  0.2499  ?       ?       12.535  0.9970 ?       ?      ?              ?         
1 1 1 20  4   7  o 3.8830  1.0651 0.0714  0.1114  0.2049  0.2064  0.0164  0.1324  4.7281  1.7035 3.0379  1.2788 1.690176       2.130110  
1 1 1 20  4   8  o 12.021  0.9154 0.0000  0.0000  ?       ?       1.4760  0.2201  ?       ?      12.021  0.9154 ?              ?         
1 1 1 20  4   9  o 6.1514  0.9993 0.4792  0.1346  0.0911  0.2307  0.6798  0.1658  4.1813  1.7182 8.1214  1.0208 -3.940115      1.998596  
1 1 1 20  4   11 o 14.348  0.9828 2.2760  0.2688  1.7822  0.4154  2.6317  0.3525  12.797  1.6231 15.899  1.1087 -3.101398      1.965607  
1 1 1 20  4   12 o 10.947  1.2455 0.0000  0.0000  ?       ?       1.2675  0.2727  ?       ?      10.947  1.2455 ?              ?         
1 1 1 20  4   13 o 2.8199  1.3601 0.0000  0.0000  ?       ?       -0.3081 0.2292  ?       ?      2.8199  1.3601 ?              ?         
1 1 1 20  4   14 o 8.6040  1.5335 1.0274  0.3777  1.6878  0.4571  -0.3935 0.6705  12.125  1.8851 5.0832  2.4192 7.041711       3.066953  
1 1 1 20  5   0  o 23.633  1.2212 5.6663  0.5772  5.6663  0.5772  ?       ?       23.633  1.2212 ?       ?      ?              ?         
1 1 1 20  5   1  o 29.189  0.9747 8.6893  0.5688  8.9846  0.8043  8.3939  0.8044  29.695  1.3543 28.683  1.4022 1.011969       1.949436  
1 1 1 20  5   2  o 24.297  0.8529 5.9931  0.4133  5.8355  0.5609  6.1803  0.6113  23.960  1.1705 24.633  1.2409 -0.6730099     1.705801  
1 1 1 20  5   3  o 6.6550  1.4415 0.4725  0.1864  0.4725  0.1864  ?       ?       6.6550  1.4415 ?       ?      ?              ?         
1 1 1 20  5   4  o 11.181  0.6550 1.2228  0.1426  1.4627  0.2367  1.0860  0.1788  12.002  0.9859 10.360  0.8627 1.642221       1.310013  
1 1 1 20  5   5  o 7.4898  1.7485 0.2585  0.4511  1.2650  0.5652  -1.5079 0.7488  10.457  2.6882 4.5222  2.2367 5.935136       3.496990  
1 1 1 20  5   6  o 7.9272  1.5226 0.5937  0.1564  0.7934  0.5700  0.5774  0.1627  8.3404  2.8463 7.5140  1.0826 0.8264284      3.045221  
1 1 1 20  5   7  o 6.1777  0.9141 0.4598  0.1356  -0.0508 0.2126  0.8101  0.1761  3.4653  1.5367 8.8900  0.9904 -5.424644      1.828163  
1 1 1 20  5   8  o 5.4479  0.8853 0.3155  0.1410  -0.3224 0.2373  0.6634  0.1753  2.8906  1.3917 8.0052  1.0948 -5.114625      1.770690  
1 1 1 20  5   10 o 7.4547  1.1851 0.6225  0.1644  0.6038  0.2971  0.6307  0.1973  7.1757  1.9975 7.7337  1.2757 -0.5580254     2.370102  
1 1 1 20  5   11 o 4.4638  1.1082 0.0485  0.1776  -0.6572 0.2998  0.4302  0.2205  2.7996  1.3907 6.1281  1.7258 -3.328560      2.216353  
1 1 1 20  5   12 o 3.5652  1.7554 -0.7252 0.4347  -0.7252 0.4347  ?       ?       3.5652  1.7554 ?       ?      ?              ?         
1 1 1 20  5   14 o 4.2324  1.3702 -0.0331 0.2153  -0.0050 0.4733  -0.0404 0.2417  4.8675  2.2141 3.5973  1.6146 1.270162       2.740308  
1 1 1 20  6   0  o 5.2878  0.8815 0.3024  0.1127  -0.0099 0.1734  0.5307  0.1483  3.3338  1.4354 7.2418  1.0237 -3.907995      1.762983  
1 1 1 20  6   1  o 27.137  1.1962 7.6376  0.6492  7.5975  0.9197  7.6774  0.9165  27.062  1.6993 27.213  1.6840 -0.1506977     2.392372  
1 1 1 20  6   2  o 8.8004  0.8828 0.0000  0.0000  ?       ?       0.7834  0.1554  ?       ?      8.8004  0.8828 ?              ?         
1 1 1 20  6   3  o 8.7522  1.5664 0.7427  0.1537  0.9278  0.6292  0.7309  0.1585  9.0145  2.9905 8.4899  0.9336 0.5245533      3.132805  
1 1 1 20  6   6  o 16.287  0.7256 2.6723  0.2338  2.2204  0.3087  3.2802  0.3580  14.693  1.0505 17.882  1.0011 -3.188445      1.451159  
1 1 1 20  6   7  o 11.068  1.9698 1.5927  0.4464  1.9250  0.6015  1.1852  0.6661  12.675  2.4604 9.4609  3.0768 3.214458       3.939582  
1 1 1 20  6   8  o 6.7778  1.9587 0.4077  0.4263  0.5461  0.5491  0.1977  0.6763  7.1101  2.7340 6.4454  2.8056 0.6647234      3.917469  
1 1 1 20  6   10 o 2.9499  1.3822 0.0000  0.0000  ?       ?       -0.1739 0.2051  ?       ?      2.9499  1.3822 ?              ?         
1 1 1 20  6   13 o 2.3972  1.2072 0.0000  0.0000  ?       ?       -0.7322 0.2631  ?       ?      2.3972  1.2072 ?              ?         
1 1 1 20  7   0  o 11.206  0.6593 1.2808  0.1460  1.1993  0.2198  1.3453  0.1954  10.872  1.0107 11.539  0.8469 -0.6676512     1.318599  
1 1 1 20  7   1  f 14.319  0.6665 2.0788  0.1905  1.9218  0.2667  2.2424  0.2723  13.761  0.9690 14.876  0.9153 -1.115327      1.332944  
1 1 1 20  7   2  f 14.736  1.1585 2.2187  0.3414  2.2187  0.3414  ?       ?       14.736  1.1585 ?       ?      ?              ?         
1 1 1 20  7   3  o 2.9457  0.9622 -0.1113 0.1184  -0.1316 0.2275  -0.1038 0.1386  3.3498  1.5268 2.5417  1.1714 0.8081307      1.924374  
1 1 1 20  7   4  o 5.4547  1.0910 0.3359  0.1234  0.2397  0.2191  0.3806  0.1493  4.9639  1.7583 5.9456  1.2920 -0.9816728     2.181920  
1 1 1 20  7   5  o 11.860  1.1008 1.4520  0.2611  1.4520  0.2611  ?       ?       11.860  1.1008 ?       ?      ?              ?         
1 1 1 20  7   6  o 7.7807  1.0372 0.6685  0.1513  0.5910  0.2470  0.7151  0.1914  7.2583  1.7248 8.3032  1.1526 -1.044960      2.074448  
1 1 1 20  7   7  o 9.2294  1.4944 0.9088  0.2758  0.9088  0.2758  ?       ?       9.2294  1.4944 ?       ?      ?              ?         
1 1 1 20  7   8  o 10.933  1.0809 0.0000  0.0000  ?       ?       1.2421  0.2363  ?       ?      10.933  1.0809 ?              ?         
1 1 1 20  7   9  o 9.4799  3.1652 0.0000  0.0000  ?       ?       1.2989  0.7049  ?       ?      9.4799  3.1652 ?              ?         
1 1 1 20  7   10 o 6.6003  1.8894 0.3739  0.4402  0.8205  0.5629  -0.3292 0.7063  7.8461  2.8145 5.3544  2.5215 2.491722       3.778822  
1 1 1 20  7   11 o 5.8597  1.4129 0.2698  0.1978  0.7693  0.3715  0.0722  0.2337  7.7153  2.2625 4.0042  1.6929 3.711091       2.825717  
1 1 1 20  7   12 o 4.4707  1.9951 0.0149  0.3644  0.0149  0.3644  ?       ?       4.4707  1.9951 ?       ?      ?              ?         
1 1 1 20  7   13 o 5.8508  1.9618 0.0000  0.0000  ?       ?       0.4187  0.2708  ?       ?      5.8508  1.9618 ?              ?         
1 1 1 20  8   0  o 16.078  0.6939 2.6039  0.2222  2.3917  0.2978  2.8701  0.3336  15.349  0.9702 16.808  0.9923 -1.459551      1.387773  
1 1 1 20  8   1  o 18.788  1.0117 0.0000  0.0000  ?       ?       3.5904  0.3802  ?       ?      18.788  1.0117 ?              ?         
1 1 1 20  8   2  o 13.413  1.1964 1.8516  0.3209  1.8516  0.3209  ?       ?       13.413  1.1964 ?       ?      ?              ?         
1 1 1 20  8   3  o 14.118  0.9859 0.0000  0.0000  ?       ?       2.0425  0.2784  ?       ?      14.118  0.9859 ?              ?         
1 1 1 20  8   4  o 18.062  1.1010 3.3764  0.3977  3.3764  0.3977  ?       ?       18.062  1.1010 ?       ?      ?              ?         
1 1 1 20  8   5  o 10.547  1.4660 1.1763  0.3092  1.1763  0.3092  ?       ?       10.547  1.4660 ?       ?      ?              ?         
1 1 1 20  8   6  o 15.743  0.9570 2.3963  0.2866  1.6499  0.3542  3.8113  0.4876  12.452  1.4222 19.034  1.2809 -6.582047      1.913959  
1 1 1 20  8   7  o 15.463  0.8472 2.4545  0.2593  2.0787  0.3405  2.9730  0.3999  14.076  1.2094 16.849  1.1868 -2.772278      1.694448  
1 1 1 20  8   9  o 6.6541  1.2852 0.5655  0.1908  0.2299  0.3326  0.7300  0.2329  5.2088  2.0917 8.0994  1.4939 -2.890609      2.570374  
1 1 1 20  8   10 o 3.2832  1.6035 -0.5199 0.3479  -0.5199 0.3479  ?       ?       3.2832  1.6035 ?       ?      ?              ?         
1 1 1 20  8   11 o 3.6293  1.6445 0.0000  0.0000  ?       ?       -0.0636 0.2567  ?       ?      3.6293  1.6445 ?              ?         
1 1 1 20  8   12 o 7.4348  2.0521 0.6766  0.4466  0.2312  0.5558  1.4877  0.7501  5.6619  2.5009 9.2077  3.2543 -3.545819      4.104268  
1 1 1 20  9   0  o 17.948  0.7590 3.2364  0.2690  2.9472  0.3485  3.6626  0.4231  16.991  1.0256 18.904  1.1191 -1.913527      1.517977  
1 1 1 20  9   1  o 10.963  1.1865 1.2439  0.2602  1.2439  0.2602  ?       ?       10.963  1.1865 ?       ?      ?              ?         
1 1 1 20  9   2  o 14.123  1.0210 1.5046  0.2035  3.1327  0.6123  1.3026  0.2157  16.971  1.8041 11.275  0.9567 5.695828       2.042099  
1 1 1 20  9   3  o 21.576  0.7959 4.8245  0.3434  4.7690  0.4855  4.8802  0.4859  21.447  1.1318 21.704  1.1194 -0.2569714     1.591846  
1 1 1 20  9   4  o 15.828  0.8030 2.5897  0.2537  2.6932  0.3727  2.5002  0.3464  16.112  1.1566 15.544  1.1143 0.5677614      1.606081  
1 1 1 20  9   5  o 5.9690  1.8746 0.4034  0.2489  0.4034  0.2489  ?       ?       5.9690  1.8746 ?       ?      ?              ?         
1 1 1 20  9   6  o 15.674  0.8038 2.5759  0.2498  2.1948  0.3519  2.9631  0.3547  14.452  1.2176 16.897  1.0496 -2.445335      1.607501  
1 1 1 20  9   7  o 11.380  1.1523 0.0000  0.0000  ?       ?       1.3598  0.2623  ?       ?      11.380  1.1523 ?              ?         
1 1 1 20  9   8  o 6.1267  1.6891 0.0000  0.0000  ?       ?       0.4323  0.2135  ?       ?      6.1267  1.6891 ?              ?         
1 1 1 20  9   9  o 3.6637  1.6154 0.0000  0.0000  ?       ?       -0.0122 0.2305  ?       ?      3.6637  1.6154 ?              ?         
1 1 1 20  10  0  o 9.2863  1.9291 0.8482  0.4086  0.3064  0.5019  1.9137  0.7038  6.2436  2.5449 12.329  2.8997 -6.085426      3.858127  
1 1 1 20  10  1  o 21.856  0.8554 4.9863  0.3734  5.2667  0.5275  4.7046  0.5286  22.500  1.1722 21.212  1.2461 1.287867       1.710780  
1 1 1 20  10  2  o 10.895  0.9904 0.0000  0.0000  ?       ?       1.2183  0.2158  ?       ?      10.895  0.9904 ?              ?         
1 1 1 20  10  3  o 18.187  0.8006 3.4415  0.2912  3.4556  0.4166  3.4281  0.4070  18.217  1.1435 18.158  1.1208 0.5848503E-01  1.601227  
1 1 1 20  10  4  o 4.5530  1.5254 0.0000  0.0000  ?       ?       0.2163  0.1637  ?       ?      4.5530  1.5254 ?              ?         
1 1 1 20  10  5  o 14.936  0.8039 2.3325  0.2377  2.3503  0.3629  2.3192  0.3146  14.939  1.2147 14.933  1.0535 0.5487442E-02  1.607878  
1 1 1 20  10  6  o 12.287  0.8674 1.5911  0.2112  1.6334  0.3228  1.5595  0.2792  12.386  1.3031 12.187  1.1453 0.1988335      1.734843  
1 1 1 20  10  7  f 4.7854  2.0038 0.1436  0.3222  0.1436  0.3222  ?       ?       4.7854  2.0038 ?       ?      ?              ?         
1 1 1 20  10  8  o 12.176  1.1620 0.0000  0.0000  ?       ?       1.5656  0.2830  ?       ?      12.176  1.1620 ?              ?         
1 1 1 20  10  9  o 6.9347  1.3689 0.4830  0.1902  0.9785  0.3608  0.2922  0.2239  8.7963  2.0807 5.0730  1.7795 3.723258       2.737866  
1 1 1 20  11  0  o 13.563  0.7776 1.9049  0.2102  1.7543  0.3002  2.0498  0.2944  13.015  1.1533 14.112  1.0432 -1.097723      1.555114  
1 1 1 20  11  1  o 9.7836  1.5020 1.3161  0.2249  0.7581  0.5637  1.4218  0.2452  7.8404  2.8161 11.727  1.0456 -3.886467      3.003955  
1 1 1 20  11  2  o 13.396  1.5025 2.2547  0.3106  2.4206  0.3564  1.7314  0.6331  15.212  1.1716 11.580  2.7673 3.632404       3.005089  
1 1 1 20  11  3  o 6.4535  2.7138 0.3482  0.5952  0.3482  0.5952  ?       ?       6.4535  2.7138 ?       ?      ?              ?         
1 1 1 20  11  4  o 4.1454  1.4177 -0.8370 0.3869  -0.1868 0.5051  -1.7604 0.6019  4.8179  2.2264 3.4730  1.7559 1.344845       2.835459  
1 1 1 20  11  6  o 14.243  1.3088 2.1955  0.3728  2.1955  0.3728  ?       ?       14.243  1.3088 ?       ?      ?              ?         
1 1 1 20  11  7  o 5.1108  1.7893 0.0000  0.0000  ?       ?       0.2862  0.2263  ?       ?      5.1108  1.7893 ?              ?         
1 1 1 20  11  8  o 4.3356  1.3162 0.0468  0.1923  0.2392  0.3438  -0.0408 0.2321  5.1358  2.1020 3.5354  1.5845 1.600351       2.632330  
1 1 1 20  12  0  o 6.7371  0.8914 0.5497  0.1633  -0.3237 0.2597  1.1210  0.2100  3.0627  1.4700 10.411  1.0087 -7.348751      1.782820  
1 1 1 20  12  2  o 8.2680  1.2665 0.0000  0.0000  ?       ?       0.7243  0.2094  ?       ?      8.2680  1.2665 ?              ?         
1 1 1 20  12  3  o 10.252  1.0556 1.2376  0.1920  0.7318  0.2871  1.6471  0.2583  7.9213  1.8448 12.583  1.0265 -4.661174      2.111133  
1 1 1 20  12  4  o 4.9579  2.0218 0.1949  0.3169  0.1949  0.3169  ?       ?       4.9579  2.0218 ?       ?      ?              ?         
1 1 1 20  12  5  o 9.5239  1.7669 1.0485  0.3239  1.0485  0.3239  ?       ?       9.5239  1.7669 ?       ?      ?              ?         
1 1 1 20  12  6  o 4.2221  1.2875 0.0100  0.1921  0.2487  0.3286  -0.1140 0.2369  5.1123  2.0682 3.3319  1.5339 1.780425       2.574914  
1 1 1 20  12  7  o 11.972  1.8988 2.0802  0.4634  2.6390  0.6374  1.4538  0.6748  14.500  2.1978 9.4438  3.0969 5.056323       3.797503  
1 1 1 20  13  0  o 5.5021  1.3344 0.3293  0.1730  0.3476  0.2862  0.3188  0.2173  5.6445  2.0086 5.3598  1.7573 0.2847638      2.668790  
1 1 1 20  13  1  o 5.3445  1.3706 0.2908  0.1825  0.3511  0.3087  0.2584  0.2263  5.6987  2.0802 4.9903  1.7850 0.7083793      2.741112  
1 1 1 20  13  3  o 7.7437  1.1932 0.7403  0.2120  0.1461  0.3108  1.2578  0.2900  4.7136  1.9705 10.774  1.3461 -6.060118      2.386329  
1 1 1 20  13  4  f 4.6382  1.2384 0.1327  0.1951  -0.3653 0.3275  0.4069  0.2430  3.4164  1.6424 5.8600  1.8540 -2.443566      2.476853  
1 1 1 20  13  5  o 8.5959  2.0752 0.9309  0.3532  0.9309  0.3532  ?       ?       8.5959  2.0752 ?       ?      ?              ?         
1 1 1 20  14  0  o 3.1579  1.4366 0.0000  0.0000  ?       ?       -0.0851 0.1993  ?       ?      3.1579  1.4366 ?              ?         
1 1 1 20  14  1  o 4.2797  1.2159 0.1265  0.1686  -0.1018 0.2954  0.2369  0.2054  3.8135  1.7385 4.7460  1.7004 -0.9325521     2.431824  
1 1 1 20  14  2  o 15.671  1.2796 2.6377  0.4011  2.6377  0.4011  ?       ?       15.671  1.2796 ?       ?      ?              ?         
1 1 1 20  14  3  o 15.025  1.1396 0.0000  0.0000  ?       ?       2.4119  0.3424  ?       ?      15.025  1.1396 ?              ?         
1 1 1 20  14  4  o 7.9759  1.2140 0.5864  0.1924  1.3875  0.3619  0.2707  0.2272  11.005  1.6440 4.9469  1.7867 6.058067       2.428020  
1 1 1 20  15  1  o 9.5681  1.9742 1.1241  0.3649  1.1241  0.3649  ?       ?       9.5681  1.9742 ?       ?      ?              ?         
1 1 1 20  15  2  o 7.0632  2.1777 0.6508  0.3380  0.6508  0.3380  ?       ?       7.0632  2.1777 ?       ?      ?              ?         
1 1 1 21  -29 0  o 10.817  1.2960 1.3206  0.2680  0.4552  0.3438  2.6610  0.4279  6.0698  2.1974 15.564  1.3747 -9.493703      2.591982  
1 1 1 21  -29 1  o 14.197  1.4297 0.0000  0.0000  ?       ?       2.2304  0.4060  ?       ?      14.197  1.4297 ?              ?         
1 1 1 21  -29 2  o 3.8754  1.8210 -0.2303 0.3643  -0.2303 0.3643  ?       ?       3.8754  1.8210 ?       ?      ?              ?         
1 1 1 21  -29 3  o 4.7828  1.6662 -0.3026 0.3450  -0.2949 0.3670  -0.3609 1.0117  3.7599  1.7896 5.8057  2.8111 -2.045890      3.332447  
1 1 1 21  -29 4  o 3.4074  1.6435 0.0000  0.0000  ?       ?       -0.3771 0.3348  ?       ?      3.4074  1.6435 ?              ?         
1 1 1 21  -29 5  o 10.427  1.4365 1.8240  0.3519  0.0632  0.6357  2.6018  0.4225  5.4947  2.5224 15.359  1.3754 -9.864200      2.873037  
1 1 1 21  -28 0  f 13.483  2.1091 2.7360  0.4706  2.8641  0.5234  2.1961  1.0746  16.066  1.6291 10.899  3.8909 5.166421       4.218174  
1 1 1 21  -28 1  o 3.8834  1.8026 0.0000  0.0000  ?       ?       -0.1857 0.3359  ?       ?      3.8834  1.8026 ?              ?         
1 1 1 21  -28 3  o 15.684  1.3461 2.6519  0.4223  2.6519  0.4223  ?       ?       15.684  1.3461 ?       ?      ?              ?         
1 1 1 21  -28 4  o 5.7799  1.4740 0.3808  0.2249  0.2410  0.3278  0.5051  0.3091  5.1507  2.0731 6.4092  2.0960 -1.258444      2.948076  
1 1 1 21  -28 5  o 12.000  1.5413 0.0000  0.0000  ?       ?       1.6176  0.3699  ?       ?      12.000  1.5413 ?              ?         
1 1 1 21  -28 6  o 11.518  1.5371 1.4944  0.3541  1.4944  0.3541  ?       ?       11.518  1.5371 ?       ?      ?              ?         
1 1 1 21  -28 7  o 5.5094  1.3787 0.2385  0.2269  0.6786  0.3318  -0.1481 0.3109  7.2673  2.1402 3.7515  1.7386 3.515770       2.757370  
1 1 1 21  -28 8  o 6.1920  1.4210 0.4718  0.2056  0.3544  0.2887  0.5926  0.2929  5.5181  2.0119 6.8659  2.0073 -1.347776      2.842030  
1 1 1 21  -27 0  o 5.8213  2.0958 0.0000  0.0000  ?       ?       0.3778  0.3124  ?       ?      5.8213  2.0958 ?              ?         
1 1 1 21  -27 1  o 13.346  1.4251 0.0000  0.0000  ?       ?       1.9257  0.3804  ?       ?      13.346  1.4251 ?              ?         
1 1 1 21  -27 2  o 8.0757  1.6338 0.9529  0.3250  0.0952  0.6649  1.2223  0.3726  5.9143  2.6650 10.237  1.8908 -4.322880      3.267600  
1 1 1 21  -27 3  o 14.170  0.9957 2.1537  0.2772  2.7445  0.4117  1.6639  0.3749  16.023  1.2846 12.317  1.5217 3.706225       1.991406  
1 1 1 21  -27 4  o 8.9037  1.3047 0.9335  0.2247  0.9886  0.3246  0.8829  0.3113  9.1720  1.8345 8.6353  1.8556 0.5366802      2.609311  
1 1 1 21  -27 5  o 10.811  1.2581 1.3543  0.2582  1.3586  0.4119  1.3514  0.3315  10.575  2.0200 11.046  1.5003 -0.4705801     2.516214  
1 1 1 21  -27 6  o 6.0166  2.0767 0.0000  0.0000  ?       ?       0.4318  0.3039  ?       ?      6.0166  2.0767 ?              ?         
1 1 1 21  -27 7  o 15.425  0.9270 2.5594  0.2836  2.6562  0.3826  2.4413  0.4224  15.827  1.2085 15.024  1.4059 0.8038273      1.853946  
1 1 1 21  -27 9  o 8.3865  1.2425 0.8366  0.2058  0.6680  0.2901  1.0072  0.2919  7.3226  1.9469 9.4505  1.5441 -2.127840      2.484902  
1 1 1 21  -27 10 o 3.1798  1.0915 -0.4625 0.2263  -0.9843 0.3923  -0.2022 0.2771  2.9679  1.4933 3.3917  1.5924 -0.4238148     2.183048  
1 1 1 21  -27 11 o 4.8675  1.5173 0.0986  0.2897  0.3012  0.3058  -1.6733 0.9044  5.2650  2.0371 4.4700  2.2493 0.7949538      3.034659  
1 1 1 21  -26 0  o 14.801  1.8051 2.9397  0.4359  2.2009  0.8270  3.2239  0.5129  12.332  3.2907 17.271  1.4848 -4.938733      3.610187  
1 1 1 21  -26 2  o 5.1475  2.0131 0.2389  0.3003  0.2389  0.3003  ?       ?       5.1475  2.0131 ?       ?      ?              ?         
1 1 1 21  -26 3  o 2.9144  1.4478 -0.7040 0.3251  -0.7040 0.3251  ?       ?       2.9144  1.4478 ?       ?      ?              ?         
1 1 1 21  -26 6  o 2.9128  1.4347 -0.5387 0.2929  -0.5387 0.2929  ?       ?       2.9128  1.4347 ?       ?      ?              ?         
1 1 1 21  -26 7  o 17.370  1.0288 3.2458  0.3531  3.4797  0.5502  3.0821  0.4603  17.810  1.5447 16.931  1.3593 0.8785114      2.057678  
1 1 1 21  -26 8  o 4.5595  2.2942 0.0000  0.0000  ?       ?       -1.7991 0.9270  ?       ?      4.5595  2.2942 ?              ?         
1 1 1 21  -26 10 o 6.8210  2.5674 0.5846  0.4760  0.5846  0.4760  ?       ?       6.8210  2.5674 ?       ?      ?              ?         
1 1 1 21  -26 11 o 8.8038  1.6889 0.0000  0.0000  ?       ?       0.9113  0.2868  ?       ?      8.8038  1.6889 ?              ?         
1 1 1 21  -26 12 o 2.3887  1.2020 0.0000  0.0000  ?       ?       -0.7145 0.2591  ?       ?      2.3887  1.2020 ?              ?         
1 1 1 21  -25 0  o 16.676  1.2985 2.8618  0.3786  3.6157  0.7761  2.6264  0.4337  17.639  2.2001 15.713  1.3800 1.925909       2.597064  
1 1 1 21  -25 1  o 10.034  1.8026 1.1029  0.2996  1.5875  0.7030  0.9954  0.3312  10.724  3.1017 9.3440  1.8376 1.380384       3.605196  
1 1 1 21  -25 2  o 8.3605  3.0470 0.9290  0.6621  0.9290  0.6621  ?       ?       8.3605  3.0470 ?       ?      ?              ?         
1 1 1 21  -25 3  o 8.7490  1.3976 1.1602  0.3168  -0.4734 0.6514  1.6664  0.3626  5.0227  2.3876 12.475  1.4532 -7.452557      2.795107  
1 1 1 21  -25 5  o 9.6004  2.6444 1.5164  0.7908  0.7494  1.3304  1.9355  0.9835  8.2504  3.7408 10.950  3.7387 -2.700070      5.288848  
1 1 1 21  -25 6  o 13.899  3.5277 0.0000  0.0000  ?       ?       2.8826  0.9827  ?       ?      13.899  3.5277 ?              ?         
1 1 1 21  -25 7  o 8.6350  1.7684 0.0000  0.0000  ?       ?       0.8548  0.2949  ?       ?      8.6350  1.7684 ?              ?         
1 1 1 21  -25 8  o 13.047  1.2547 1.7240  0.2885  2.3319  0.5923  1.5348  0.3304  14.133  2.0954 11.961  1.3809 2.171212       2.509482  
1 1 1 21  -25 10 o 3.0551  1.4713 0.0000  0.0000  ?       ?       -0.3274 0.2657  ?       ?      3.0551  1.4713 ?              ?         
1 1 1 21  -25 12 o 9.8761  1.4724 0.0000  0.0000  ?       ?       1.0791  0.2908  ?       ?      9.8761  1.4724 ?              ?         
1 1 1 21  -25 13 o 3.0160  1.4126 0.0000  0.0000  ?       ?       -0.1590 0.2133  ?       ?      3.0160  1.4126 ?              ?         
1 1 1 21  -25 14 o 6.2466  2.3201 0.4998  0.3862  0.4998  0.3862  ?       ?       6.2466  2.3201 ?       ?      ?              ?         
1 1 1 21  -24 0  o 10.972  1.5277 0.0000  0.0000  ?       ?       1.2790  0.3352  ?       ?      10.972  1.5277 ?              ?         
1 1 1 21  -24 2  o 11.133  1.5660 2.3750  0.4233  -2.7955 1.3957  2.8988  0.4443  5.6433  2.8326 16.623  1.3363 -10.97973      3.131980  
1 1 1 21  -24 3  o 5.2609  2.5924 0.0000  0.0000  ?       ?       -1.4837 0.9827  ?       ?      5.2609  2.5924 ?              ?         
1 1 1 21  -24 4  o 4.9118  2.3498 -0.5793 0.6502  -0.5793 0.6502  ?       ?       4.9118  2.3498 ?       ?      ?              ?         
1 1 1 21  -24 5  o 6.1335  2.1109 0.0000  0.0000  ?       ?       0.4202  0.3138  ?       ?      6.1335  2.1109 ?              ?         
1 1 1 21  -24 6  o 9.8664  1.4354 1.4957  0.3083  0.0996  0.5767  2.0542  0.3648  5.7948  2.5551 13.938  1.3085 -8.143183      2.870724  
1 1 1 21  -24 7  o 3.6985  1.8492 -1.4064 0.5871  -1.4064 0.5871  ?       ?       3.6985  1.8492 ?       ?      ?              ?         
1 1 1 21  -24 8  o 11.847  2.7039 1.8072  0.6268  1.8072  0.6268  ?       ?       11.847  2.7039 ?       ?      ?              ?         
1 1 1 21  -24 9  o 6.6506  1.6520 0.4514  0.2434  0.7468  0.4899  0.3546  0.2805  7.6303  2.6365 5.6708  1.9914 1.959499       3.304090  
1 1 1 21  -24 11 o 5.0805  2.2556 0.0374  0.4600  0.0374  0.4600  ?       ?       5.0805  2.2556 ?       ?      ?              ?         
1 1 1 21  -24 12 o 4.7602  1.8371 0.0000  0.0000  ?       ?       0.2178  0.2484  ?       ?      4.7602  1.8371 ?              ?         
1 1 1 21  -24 14 o 3.6131  1.5483 0.0000  0.0000  ?       ?       0.0385  0.2001  ?       ?      3.6131  1.5483 ?              ?         
1 1 1 21  -24 15 o 11.329  3.4757 0.0000  0.0000  ?       ?       2.2913  0.8625  ?       ?      11.329  3.4757 ?              ?         
1 1 1 21  -23 0  o 8.7708  2.3088 -0.6531 0.3112  3.5684  1.4054  -0.8708 0.3191  14.837  4.4140 2.7049  1.3563 12.13194       4.617697  
1 1 1 21  -23 1  o 6.4209  2.0707 -0.0672 0.5850  0.0992  0.7371  -0.3506 0.9617  6.4492  2.8603 6.3926  2.9950 0.5664778E-01  4.141454  
1 1 1 21  -23 2  f 5.0324  2.4173 -0.6881 0.7058  -0.6881 0.7058  ?       ?       5.0324  2.4173 ?       ?      ?              ?         
1 1 1 21  -23 3  o 4.3630  1.4961 -0.4626 0.2855  -0.1983 0.6636  -0.5227 0.3163  5.5854  2.5696 3.1407  1.5330 2.444679       2.992134  
1 1 1 21  -23 4  o 5.5011  1.6224 0.2107  0.2647  -0.2058 0.6492  0.2937  0.2899  5.5337  2.5440 5.4684  2.0140 0.6527901E-01  3.244738  
1 1 1 21  -23 5  o 9.6132  1.8662 1.1260  0.3189  1.0835  0.7583  1.1351  0.3514  9.1230  3.2673 10.103  1.8042 -0.9803209     3.732319  
1 1 1 21  -23 6  o 12.671  1.6993 1.8686  0.3418  1.9024  0.7448  1.8596  0.3847  12.087  3.0733 13.255  1.4510 -1.168629      3.398620  
1 1 1 21  -23 7  o 11.037  1.4120 1.8268  0.3467  -0.0145 0.5769  2.8673  0.4337  5.5786  2.4993 16.496  1.3146 -10.91693      2.823955  
1 1 1 21  -23 8  o 7.5299  3.2613 0.0000  0.0000  ?       ?       0.5442  0.9052  ?       ?      7.5299  3.2613 ?              ?         
1 1 1 21  -23 9  o 4.4253  1.3893 -0.0036 0.2338  -0.4605 0.5031  0.1221  0.2640  4.3606  2.0816 4.4901  1.8405 -0.1294875     2.778540  
1 1 1 21  -23 10 o 6.1774  1.8837 0.0000  0.0000  ?       ?       0.4405  0.2538  ?       ?      6.1774  1.8837 ?              ?         
1 1 1 21  -23 11 o 2.8420  1.3869 0.0000  0.0000  ?       ?       -0.4223 0.2584  ?       ?      2.8420  1.3869 ?              ?         
1 1 1 21  -23 12 o 10.835  1.8262 -0.3030 0.2366  5.3345  1.2626  -0.5082 0.2408  19.116  3.4267 2.5532  1.2642 16.56273       3.652443  
1 1 1 21  -23 13 o 4.4748  1.5657 -0.5788 0.3695  -0.6058 0.4113  -0.4660 0.8415  3.5381  1.7316 5.4114  2.6091 -1.873336      3.131435  
1 1 1 21  -23 14 o 16.391  1.4822 2.9376  0.4859  2.9376  0.4859  ?       ?       16.391  1.4822 ?       ?      ?              ?         
1 1 1 21  -23 15 o 6.0163  1.3464 0.2349  0.1774  0.9195  0.3747  0.0369  0.2015  8.4169  2.2009 3.6156  1.5517 4.801312       2.692873  
1 1 1 21  -23 16 o 10.885  1.0992 1.3620  0.2159  1.3013  0.3734  1.3925  0.2646  10.381  1.8663 11.389  1.1618 -1.007888      2.198393  
1 1 1 21  -22 1  o 14.064  1.7251 2.3567  0.3645  2.0894  0.8148  2.4236  0.4076  12.859  3.1815 15.268  1.3348 -2.409024      3.450199  
1 1 1 21  -22 2  o 10.064  3.2779 1.3126  0.7560  1.3126  0.7560  ?       ?       10.064  3.2779 ?       ?      ?              ?         
1 1 1 21  -22 3  o 8.6799  1.6019 1.0986  0.3008  -0.1998 0.8116  1.3054  0.3239  6.2251  2.8546 11.135  1.4546 -4.909568      3.203844  
1 1 1 21  -22 4  o 9.9735  1.7559 0.6379  0.2734  2.4026  0.7708  0.3839  0.2924  13.958  2.8596 5.9888  2.0386 7.969560       3.511844  
1 1 1 21  -22 5  o 7.1583  1.4936 0.6664  0.2871  -0.4800 0.6378  0.9577  0.3215  5.0529  2.3844 9.2637  1.7994 -4.210740      2.987177  
1 1 1 21  -22 6  o 11.669  1.6146 0.8918  0.2876  3.1553  0.8124  0.5674  0.3076  16.335  2.4868 7.0027  2.0601 9.332344       3.229229  
1 1 1 21  -22 7  f 4.2818  1.4409 -0.4738 0.2735  -0.0068 0.5570  -0.6222 0.3139  5.5821  2.4797 2.9816  1.4684 2.600428       2.881894  
1 1 1 21  -22 8  o 7.9276  1.8223 0.5928  0.4867  1.4615  0.5816  -1.4377 0.8891  10.863  2.6879 4.9919  2.4613 5.871433       3.644558  
1 1 1 21  -22 9  o 6.6692  1.3281 0.5762  0.2474  -0.5378 0.5278  0.8898  0.2801  4.3843  2.1022 8.9542  1.6236 -4.569812      2.656181  
1 1 1 21  -22 10 o 8.8993  1.6626 0.0000  0.0000  ?       ?       0.8859  0.2849  ?       ?      8.8993  1.6626 ?              ?         
1 1 1 21  -22 11 o 8.4141  2.4936 0.9085  0.6632  1.2804  1.2005  0.7452  0.7956  9.0369  3.8297 7.7913  3.1946 1.245597       4.987195  
1 1 1 21  -22 14 o 6.5970  1.5661 0.0000  0.0000  ?       ?       0.5028  0.2038  ?       ?      6.5970  1.5661 ?              ?         
1 1 1 21  -22 15 o 6.1860  1.4086 0.3743  0.1763  0.6864  0.3622  0.2773  0.2019  7.3603  2.2511 5.0118  1.6938 2.348527       2.817189  
1 1 1 21  -22 16 o 5.2851  1.1816 -0.0080 0.1608  0.8222  0.3296  -0.2671 0.1842  8.0939  2.0364 2.4763  1.1991 5.617578       2.363219  
1 1 1 21  -21 0  o 17.099  1.2325 2.0097  0.3121  5.0606  0.9011  1.5939  0.3326  21.751  2.0713 12.446  1.3363 9.305196       2.464942  
1 1 1 21  -21 1  o 14.139  2.0774 2.7466  0.4315  1.6345  1.0803  2.9577  0.4707  11.345  3.9155 16.933  1.3898 -5.587707      4.154847  
1 1 1 21  -21 2  o 16.537  3.1798 3.2562  1.0141  3.2562  1.0141  ?       ?       16.537  3.1798 ?       ?      ?              ?         
1 1 1 21  -21 4  o 4.0210  1.3183 -0.1984 0.2380  -1.8536 0.6839  0.0298  0.2539  3.9067  1.9657 4.1353  1.7572 -0.2286539     2.636665  
1 1 1 21  -21 5  o 17.642  2.0121 3.3993  0.7099  3.3993  0.7099  ?       ?       17.642  2.0121 ?       ?      ?              ?         
1 1 1 21  -21 6  o 15.594  1.7033 3.2882  0.4368  1.5071  0.7132  4.3573  0.5526  10.782  3.1260 20.406  1.3539 -9.623902      3.406555  
1 1 1 21  -21 7  o 13.367  2.6094 2.1526  0.6727  2.1526  0.6727  ?       ?       13.367  2.6094 ?       ?      ?              ?         
1 1 1 21  -21 8  o 4.9665  1.7100 -0.9218 0.4772  -1.2331 0.5802  -0.2710 0.8391  3.8491  1.9151 6.0839  2.8335 -2.234878      3.420041  
1 1 1 21  -21 9  o 5.2808  1.8381 -1.3927 0.6740  -2.2743 1.1747  -0.9601 0.8229  5.3495  2.6704 5.2121  2.5266 0.1374235      3.676257  
1 1 1 21  -21 10 o 7.9534  1.3394 0.8784  0.2754  -0.2973 0.5328  1.3072  0.3218  4.8245  2.2512 11.082  1.4518 -6.257740      2.678756  
1 1 1 21  -21 11 o 4.2014  1.3649 -0.4017 0.2230  0.2703  0.4593  -0.6090 0.2551  5.8677  2.4203 2.5351  1.2625 3.332647       2.729767  
1 1 1 21  -21 12 o 4.5642  2.1109 -0.2083 0.4553  -0.2083 0.4553  ?       ?       4.5642  2.1109 ?       ?      ?              ?         
1 1 1 21  -21 13 o 6.0078  2.4167 0.3454  0.4450  0.3454  0.4450  ?       ?       6.0078  2.4167 ?       ?      ?              ?         
1 1 1 21  -21 14 o 5.9118  1.7021 0.0000  0.0000  ?       ?       0.4014  0.2122  ?       ?      5.9118  1.7021 ?              ?         
1 1 1 21  -21 15 o 4.0831  1.8355 -0.0420 0.3135  -0.0420 0.3135  ?       ?       4.0831  1.8355 ?       ?      ?              ?         
1 1 1 21  -21 16 o 3.3439  1.0935 -0.1055 0.1474  -0.0389 0.2937  -0.1279 0.1704  3.9585  1.7781 2.7293  1.2733 1.229205       2.187019  
1 1 1 21  -20 0  o 8.9576  1.5872 1.1816  0.3148  -0.6476 0.8770  1.4522  0.3373  6.0486  2.8386 11.867  1.4213 -5.818151      3.174492  
1 1 1 21  -20 1  o 10.022  1.5080 0.0000  0.0000  ?       ?       1.0403  0.3023  ?       ?      10.022  1.5080 ?              ?         
1 1 1 21  -20 2  o 14.664  1.6194 2.6729  0.3644  1.7948  0.7316  2.9627  0.4203  12.323  2.9937 17.005  1.2357 -4.682009      3.238709  
1 1 1 21  -20 3  o 11.357  1.5013 0.7135  0.2728  3.0487  0.7408  0.3473  0.2934  16.812  2.2032 5.9014  2.0401 10.91101       3.002696  
1 1 1 21  -20 4  o 11.070  1.6338 1.1059  0.2691  1.7940  0.7083  0.9898  0.2909  12.365  2.9093 9.7751  1.4878 2.589822       3.267656  
1 1 1 21  -20 5  o 16.477  1.2026 0.0000  0.0000  ?       ?       2.7806  0.3963  ?       ?      16.477  1.2026 ?              ?         
1 1 1 21  -20 6  o 9.0673  1.4757 1.2792  0.2985  -0.5395 0.7621  1.6086  0.3244  5.6492  2.6502 12.485  1.2990 -6.836258      2.951442  
1 1 1 21  -20 7  o 13.780  2.5054 1.9668  0.6570  4.3687  1.3183  1.1731  0.7578  17.971  3.7865 9.5902  3.2819 8.380578       5.010811  
1 1 1 21  -20 8  o 12.472  2.4806 1.8399  0.5968  1.8399  0.5968  ?       ?       12.472  2.4806 ?       ?      ?              ?         
1 1 1 21  -20 9  o 10.671  1.4102 0.0000  0.0000  ?       ?       1.2046  0.3009  ?       ?      10.671  1.4102 ?              ?         
1 1 1 21  -20 10 o 5.9626  1.4939 0.3906  0.2268  -0.0771 0.5166  0.5022  0.2524  5.2504  2.3583 6.6748  1.8346 -1.424433      2.987826  
1 1 1 21  -20 11 o 2.7517  1.3653 0.0000  0.0000  ?       ?       -0.6233 0.2847  ?       ?      2.7517  1.3653 ?              ?         
1 1 1 21  -20 12 o 9.1811  1.3466 0.5596  0.2244  2.0323  0.5242  0.2293  0.2483  13.424  1.9524 4.9385  1.8551 8.485197       2.693160  
1 1 1 21  -20 13 o 8.3439  1.3813 0.6855  0.1945  1.1051  0.4281  0.5764  0.2183  9.5199  2.2758 7.1679  1.5661 2.352044       2.762580  
1 1 1 21  -20 14 o 4.4404  1.3222 0.0009  0.1850  0.3181  0.3550  -0.1174 0.2168  5.6593  2.1938 3.2215  1.4764 2.437833       2.644362  
1 1 1 21  -20 16 o 5.8750  2.7519 -0.1372 0.8100  -0.1372 0.8100  ?       ?       5.8750  2.7519 ?       ?      ?              ?         
1 1 1 21  -20 17 o 4.6212  1.1557 0.2232  0.1245  0.2532  0.2329  0.2112  0.1473  4.8620  1.8025 4.3803  1.4468 0.4816856      2.311343  
1 1 1 21  -19 0  o 9.9965  1.5749 1.5228  0.3044  -0.0697 0.7451  1.8420  0.3336  6.5531  2.8950 13.440  1.2409 -6.886960      3.149703  
1 1 1 21  -19 1  o 16.063  1.5450 3.0562  0.3770  2.2694  0.7769  3.2985  0.4311  14.134  2.8483 17.992  1.1982 -3.857490      3.090081  
1 1 1 21  -19 2  o 15.109  2.4931 2.4795  0.7534  2.4795  0.7534  ?       ?       15.109  2.4931 ?       ?      ?              ?         
1 1 1 21  -19 3  o 6.8794  1.7892 0.4239  0.2504  0.3942  0.6970  0.4283  0.2683  7.4229  3.0085 6.3360  1.9375 1.086880       3.578409  
1 1 1 21  -19 4  o 6.5813  1.9288 0.0000  0.0000  ?       ?       0.4685  0.2701  ?       ?      6.5813  1.9288 ?              ?         
1 1 1 21  -19 5  o 10.668  1.8363 -0.5480 0.2826  4.2469  1.2400  -0.8106 0.2902  18.744  3.4360 2.5926  1.2972 16.15113       3.672686  
1 1 1 21  -19 6  o 9.4322  2.0917 0.6026  0.6333  -1.3707 0.9568  2.1404  0.8447  5.5265  2.6919 13.338  3.2022 -7.811465      4.183360  
1 1 1 21  -19 7  o 5.6371  2.5570 -0.2027 0.6222  -0.2027 0.6222  ?       ?       5.6371  2.5570 ?       ?      ?              ?         
1 1 1 21  -19 8  o 20.466  1.1802 4.4480  0.4774  4.3851  0.7286  4.4954  0.6320  20.245  1.7996 20.688  1.5276 -0.4427986     2.360476  
1 1 1 21  -19 9  o 8.5686  1.3378 1.0804  0.2774  -0.2917 0.5570  1.5332  0.3199  5.0218  2.3272 12.115  1.3203 -7.093520      2.675610  
1 1 1 21  -19 10 o 3.8453  1.9218 -1.4377 0.6169  -1.4377 0.6169  ?       ?       3.8453  1.9218 ?       ?      ?              ?         
1 1 1 21  -19 11 o 4.9447  1.3375 0.1700  0.2165  -0.6372 0.4729  0.3839  0.2434  3.9859  1.9286 5.9035  1.8538 -1.917610      2.675063  
1 1 1 21  -19 12 o 3.7466  1.8157 -0.5862 0.4246  -0.5862 0.4246  ?       ?       3.7466  1.8157 ?       ?      ?              ?         
1 1 1 21  -19 13 o 5.7124  1.4298 0.3602  0.1977  0.1653  0.4131  0.4181  0.2252  5.3565  2.2571 6.0684  1.7556 -0.7119622     2.859533  
1 1 1 21  -19 14 o 8.6206  1.2892 0.0000  0.0000  ?       ?       0.7882  0.2223  ?       ?      8.6206  1.2892 ?              ?         
1 1 1 21  -19 15 o 13.430  1.7582 2.2892  0.2852  2.1452  0.8391  2.3081  0.3032  11.962  3.3660 14.899  1.0176 -2.936894      3.516443  
1 1 1 21  -19 16 o 5.2764  1.4849 0.0000  0.0000  ?       ?       0.3175  0.1633  ?       ?      5.2764  1.4849 ?              ?         
1 1 1 21  -19 17 o 3.5795  1.2443 -0.0973 0.1457  -0.8479 0.6436  -0.0567 0.1496  4.3666  2.1455 2.7923  1.2608 1.574304       2.488504  
1 1 1 21  -18 0  o 16.732  2.3630 2.9636  0.7908  2.9636  0.7908  ?       ?       16.732  2.3630 ?       ?      ?              ?         
1 1 1 21  -18 1  o 7.1553  3.0281 0.1710  0.7488  0.1710  0.7488  ?       ?       7.1553  3.0281 ?       ?      ?              ?         
1 1 1 21  -18 2  o 27.045  1.1525 7.6809  0.6104  6.5627  0.9147  8.5786  0.8196  25.137  1.8194 28.953  1.4153 -3.815678      2.305065  
1 1 1 21  -18 3  o 18.959  1.2791 0.0000  0.0000  ?       ?       3.6674  0.4850  ?       ?      18.959  1.2791 ?              ?         
1 1 1 21  -18 4  o 14.305  2.1677 2.5118  0.7320  0.2640  1.0730  4.4688  1.0012  8.2810  3.5681 20.329  2.4625 -12.04847      4.335369  
1 1 1 21  -18 5  o 27.950  1.1264 7.9154  0.6034  8.7683  1.0305  7.4704  0.7444  28.944  1.7801 26.956  1.3807 1.987556       2.252806  
1 1 1 21  -18 6  o 4.5301  2.2650 -2.2324 0.8802  -2.2324 0.8802  ?       ?       4.5301  2.2650 ?       ?      ?              ?         
1 1 1 21  -18 7  o 23.504  1.1704 5.8605  0.5283  3.9999  0.7367  7.8303  0.7579  19.443  1.8944 27.564  1.3749 -8.121115      2.340723  
1 1 1 21  -18 8  o 13.067  1.4025 0.0000  0.0000  ?       ?       1.7644  0.3665  ?       ?      13.067  1.4025 ?              ?         
1 1 1 21  -18 9  o 17.919  2.1169 3.5184  0.7586  3.5184  0.7586  ?       ?       17.919  2.1169 ?       ?      ?              ?         
1 1 1 21  -18 10 o 18.723  1.2048 0.0000  0.0000  ?       ?       3.6362  0.4512  ?       ?      18.723  1.2048 ?              ?         
1 1 1 21  -18 11 o 8.1633  2.5904 0.8198  0.4741  0.8198  0.4741  ?       ?       8.1633  2.5904 ?       ?      ?              ?         
1 1 1 21  -18 12 o 11.250  1.2133 0.0000  0.0000  ?       ?       1.3158  0.2730  ?       ?      11.250  1.2133 ?              ?         
1 1 1 21  -18 13 o 7.7093  1.1187 0.8446  0.2157  -0.2547 0.3889  1.3331  0.2593  4.1138  1.9211 11.305  1.1467 -7.190945      2.237302  
1 1 1 21  -18 14 o 7.7861  1.9783 0.6792  0.4696  -0.1672 0.7222  1.2989  0.6180  5.7562  2.6608 9.8159  2.9284 -4.059680      3.956686  
1 1 1 21  -18 15 o 2.5958  1.3061 -0.8173 0.2995  -0.8173 0.2995  ?       ?       2.5958  1.3061 ?       ?      ?              ?         
1 1 1 21  -18 16 o 4.6770  1.1136 0.0762  0.1377  0.5132  0.2499  -0.1144 0.1651  6.6093  1.8297 2.7447  1.2700 3.864572       2.227270  
1 1 1 21  -18 17 o 7.3489  2.8385 0.7151  0.5932  0.7151  0.5932  ?       ?       7.3489  2.8385 ?       ?      ?              ?         
1 1 1 21  -17 0  o 27.814  1.3674 0.0000  0.0000  ?       ?       7.8754  0.7607  ?       ?      27.814  1.3674 ?              ?         
1 1 1 21  -17 1  o 38.702  1.3470 15.263  1.0343  13.173  1.3702  18.032  1.5768  35.659  1.9213 41.745  1.8886 -6.085979      2.694069  
1 1 1 21  -17 2  o 27.498  1.5300 7.7125  0.6700  8.2453  1.5168  7.5834  0.7468  27.709  2.7370 27.287  1.3683 0.4217796      3.059946  
1 1 1 21  -17 3  o 19.217  1.6002 3.8354  0.6103  3.4424  0.8051  4.3663  0.9359  18.092  2.2250 20.342  2.3004 -2.249388      3.200404  
1 1 1 21  -17 4  o 13.459  1.4995 1.7968  0.3016  2.1558  0.7286  1.7226  0.3313  13.914  2.7151 13.004  1.2737 0.9104519      2.999028  
1 1 1 21  -17 6  o 6.7830  1.8686 0.3594  0.2439  0.2968  0.8391  0.3652  0.2549  7.6380  3.2175 5.9279  1.9012 1.710015       3.737237  
1 1 1 21  -17 7  o 5.1709  1.6813 -0.2400 0.2880  0.1147  0.7121  -0.3093 0.3149  6.7377  2.9050 3.6041  1.6933 3.133640       3.362516  
1 1 1 21  -17 8  o 17.394  1.1713 3.2041  0.3902  2.9882  0.6385  3.3328  0.4929  16.803  1.9000 17.985  1.3705 -1.182138      2.342640  
1 1 1 21  -17 10 o 11.781  1.2210 1.2160  0.2461  2.0668  0.5500  1.0030  0.2752  13.764  1.9979 9.7976  1.4044 3.966809       2.442093  
1 1 1 21  -17 11 o 7.5661  1.4466 0.7377  0.2318  0.2321  0.5033  0.8738  0.2611  6.0276  2.5129 9.1046  1.4338 -3.076953      2.893171  
1 1 1 21  -17 13 o 6.9798  2.6622 0.0000  0.0000  ?       ?       0.5268  0.5172  ?       ?      6.9798  2.6622 ?              ?         
1 1 1 21  -17 14 o 6.6177  1.0242 -0.0759 0.1690  1.3294  0.3785  -0.4257 0.1889  10.997  1.7210 2.2387  1.1109 8.758014       2.048434  
1 1 1 21  -17 15 o 5.2320  1.5586 0.0000  0.0000  ?       ?       0.3045  0.1752  ?       ?      5.2320  1.5586 ?              ?         
1 1 1 21  -17 16 o 11.045  0.7535 1.0664  0.1500  1.8234  0.3048  0.8246  0.1722  13.168  1.1572 8.9222  0.9653 4.245996       1.506916  
1 1 1 21  -17 17 o 3.3320  1.6765 -1.2005 0.4948  -1.2005 0.4948  ?       ?       3.3320  1.6765 ?       ?      ?              ?         
1 1 1 21  -16 0  o 13.904  2.7512 2.1116  0.7379  2.1116  0.7379  ?       ?       13.904  2.7512 ?       ?      ?              ?         
1 1 1 21  -16 1  o 11.637  1.9502 1.3852  0.6606  -1.2199 1.0601  3.0392  0.8447  6.2853  3.0054 16.989  2.4860 -10.70396      3.900312  
1 1 1 21  -16 2  o 18.676  1.6382 3.3994  0.5859  2.3699  0.7329  5.2231  0.9754  14.985  2.4454 22.367  2.1805 -7.381990      3.276322  
1 1 1 21  -16 3  o 8.5088  1.7478 0.7744  0.2531  0.6484  0.6847  0.7944  0.2725  8.3482  3.0916 8.6694  1.6312 -0.3211660     3.495549  
1 1 1 21  -16 4  o 13.679  2.5626 2.0459  0.6751  2.0459  0.6751  ?       ?       13.679  2.5626 ?       ?      ?              ?         
1 1 1 21  -16 5  o 20.125  1.8640 4.2056  0.7502  4.2056  0.7502  ?       ?       20.125  1.8640 ?       ?      ?              ?         
1 1 1 21  -16 6  o 5.1824  1.6482 0.0140  0.2603  -0.7238 0.8124  0.0984  0.2748  5.7471  2.7059 4.6177  1.8828 1.129418       3.296457  
1 1 1 21  -16 8  o 4.5139  2.1665 -0.6993 0.5641  -0.6993 0.5641  ?       ?       4.5139  2.1665 ?       ?      ?              ?         
1 1 1 21  -16 9  o 5.2159  1.2936 0.1895  0.2251  -1.2988 0.5498  0.4891  0.2467  3.7303  1.8571 6.7016  1.8014 -2.971294      2.587295  
1 1 1 21  -16 10 o 14.370  1.1300 0.0000  0.0000  ?       ?       2.1138  0.3248  ?       ?      14.370  1.1300 ?              ?         
1 1 1 21  -16 11 o 3.0365  1.4461 0.0000  0.0000  ?       ?       -0.2741 0.2399  ?       ?      3.0365  1.4461 ?              ?         
1 1 1 21  -16 12 o 3.7344  1.8500 0.0000  0.0000  ?       ?       -1.0287 0.5175  ?       ?      3.7344  1.8500 ?              ?         
1 1 1 21  -16 13 o 11.649  1.2228 1.6710  0.2391  0.9884  0.4012  2.0468  0.2977  9.1993  2.2059 14.098  1.0559 -4.898572      2.445634  
1 1 1 21  -16 14 o 5.6933  1.0341 0.3490  0.1826  -0.6005 0.3523  0.6978  0.2135  3.2609  1.5975 8.1257  1.3136 -4.864838      2.068194  
1 1 1 21  -16 15 o 3.2549  1.5551 -0.3148 0.2824  -0.3148 0.2824  ?       ?       3.2549  1.5551 ?       ?      ?              ?         
1 1 1 21  -16 16 o 5.8650  1.1632 0.4736  0.1473  -0.3046 0.4694  0.5587  0.1552  4.4101  2.0709 7.3199  1.0600 -2.909788      2.326404  
1 1 1 21  -16 17 o 6.4952  2.3584 0.5161  0.3963  0.5161  0.3963  ?       ?       6.4952  2.3584 ?       ?      ?              ?         
1 1 1 21  -15 0  o 24.403  1.6742 5.8815  0.7798  7.3998  1.3715  5.1562  0.9480  26.500  2.5878 22.307  2.1248 4.193338       3.348376  
1 1 1 21  -15 1  f 15.149  1.2857 2.0317  0.3120  2.9378  0.7514  1.8429  0.3430  16.809  2.2349 13.489  1.2715 3.320600       2.571330  
1 1 1 21  -15 2  o 20.060  1.1977 4.3642  0.4431  3.3668  0.7361  4.9311  0.5550  18.052  2.0388 22.067  1.2575 -4.015318      2.395387  
1 1 1 21  -15 3  o 37.566  1.2730 14.524  0.9520  14.339  1.4106  14.678  1.2901  37.294  1.8912 37.839  1.7047 -0.5455666     2.546078  
1 1 1 21  -15 4  o 21.323  1.4040 4.4571  0.5644  2.7537  0.7194  7.1828  0.9101  16.217  2.2182 26.428  1.7217 -10.21157      2.807961  
1 1 1 21  -15 5  o 13.525  1.8787 2.3372  0.3696  1.4546  0.8834  2.5244  0.4069  11.290  3.5287 15.759  1.2909 -4.469604      3.757379  
1 1 1 21  -15 6  o 19.632  1.8682 5.2714  0.5570  1.7080  0.8939  7.5333  0.7122  12.075  3.4993 27.190  1.3097 -15.11457      3.736359  
1 1 1 21  -15 7  o 24.444  1.0497 6.2531  0.5010  5.5143  0.7679  6.8004  0.6610  23.079  1.6637 25.809  1.2806 -2.730171      2.099492  
1 1 1 21  -15 8  o 10.114  2.6805 1.1713  0.5511  1.1713  0.5511  ?       ?       10.114  2.6805 ?       ?      ?              ?         
1 1 1 21  -15 9  o 23.830  1.2122 0.0000  0.0000  ?       ?       5.8132  0.5777  ?       ?      23.830  1.2122 ?              ?         
1 1 1 21  -15 10 o 2.8087  1.3575 0.0000  0.0000  ?       ?       -0.3554 0.2320  ?       ?      2.8087  1.3575 ?              ?         
1 1 1 21  -15 12 o 12.744  1.7531 1.7555  0.4468  1.7555  0.4468  ?       ?       12.744  1.7531 ?       ?      ?              ?         
1 1 1 21  -15 13 o 6.0030  1.6186 0.0000  0.0000  ?       ?       0.4001  0.1988  ?       ?      6.0030  1.6186 ?              ?         
1 1 1 21  -15 14 o 4.4924  1.5976 0.0000  0.0000  ?       ?       0.1971  0.1810  ?       ?      4.4924  1.5976 ?              ?         
1 1 1 21  -15 16 o 7.4528  2.3467 0.6901  0.3898  0.6901  0.3898  ?       ?       7.4528  2.3467 ?       ?      ?              ?         
1 1 1 21  -14 0  o 27.088  1.1211 7.6014  0.5913  6.8176  0.9202  8.1525  0.7716  25.814  1.7824 28.363  1.3603 -2.548271      2.242209  
1 1 1 21  -14 1  o 33.220  1.1887 11.268  0.7863  9.9111  1.0921  12.728  1.1330  31.113  1.7551 35.326  1.6037 -4.213194      2.377435  
1 1 1 21  -14 2  o 39.275  1.3036 15.864  1.0221  15.498  1.4798  16.197  1.4134  38.806  1.9067 39.745  1.7781 -0.9383392     2.607133  
1 1 1 21  -14 3  o 26.749  1.7238 0.0000  0.0000  ?       ?       7.3232  0.9222  ?       ?      26.749  1.7238 ?              ?         
1 1 1 21  -14 4  o 22.561  2.3995 5.3393  1.0827  5.3393  1.0827  ?       ?       22.561  2.3995 ?       ?      ?              ?         
1 1 1 21  -14 5  o 14.753  1.2041 2.1913  0.2903  2.3186  0.6359  2.1578  0.3263  14.905  2.1332 14.602  1.1174 0.3028631      2.408189  
1 1 1 21  -14 6  o 10.245  1.8757 1.0407  0.2544  1.2070  0.8665  1.0251  0.2661  10.452  3.5093 10.037  1.3258 0.4156590      3.751411  
1 1 1 21  -14 8  o 20.027  1.5929 4.1480  0.6380  4.1480  0.6380  ?       ?       20.027  1.5929 ?       ?      ?              ?         
1 1 1 21  -14 10 o 12.837  1.7842 1.6144  0.4299  2.7390  0.7782  1.1206  0.5157  15.792  2.4640 9.8829  2.5811 5.909186       3.568389  
1 1 1 21  -14 11 o 15.550  1.0037 0.0000  0.0000  ?       ?       2.4640  0.3121  ?       ?      15.550  1.0037 ?              ?         
1 1 1 21  -14 12 o 6.6276  1.5842 0.0000  0.0000  ?       ?       0.4845  0.2074  ?       ?      6.6276  1.5842 ?              ?         
1 1 1 21  -14 13 o 5.9149  1.4696 0.3517  0.1754  0.3469  0.4552  0.3525  0.1901  6.1891  2.4612 5.6406  1.6068 0.5485492      2.939236  
1 1 1 21  -14 14 o 8.2615  1.0838 0.7201  0.1585  0.7885  0.2992  0.6935  0.1869  8.3469  1.8417 8.1762  1.1429 0.1706867      2.167504  
1 1 1 21  -14 15 o 3.8475  1.0975 0.0870  0.1175  0.1265  0.2280  0.0727  0.1371  4.3085  1.7312 3.3864  1.3493 0.9220738      2.194933  
1 1 1 21  -14 16 o 4.6289  1.2939 0.0000  0.0000  ?       ?       0.2345  0.1244  ?       ?      4.6289  1.2939 ?              ?         
1 1 1 21  -13 0  o 44.257  1.4297 20.076  1.2639  18.863  1.7435  21.419  1.8349  42.844  2.0347 45.670  2.0088 -2.825954      2.859314  
1 1 1 21  -13 1  o 24.868  1.1268 6.4808  0.5431  5.0444  0.8069  7.6701  0.7343  22.208  1.8167 27.527  1.3337 -5.318205      2.253690  
1 1 1 21  -13 2  o 40.775  1.6864 15.704  1.2140  14.063  1.3893  21.001  2.4962  37.015  1.8767 44.536  2.8025 -7.520351      3.372820  
1 1 1 21  -13 3  o 27.162  1.4775 7.7224  0.7769  7.2578  1.2441  8.0194  0.9948  26.358  2.3599 27.966  1.7785 -1.607855      2.955031  
1 1 1 21  -13 4  o 21.136  1.1434 0.0000  0.0000  ?       ?       4.5137  0.4833  ?       ?      21.136  1.1434 ?              ?         
1 1 1 21  -13 5  o 11.799  1.1909 0.0000  0.0000  ?       ?       1.4096  0.2810  ?       ?      11.799  1.1909 ?              ?         
1 1 1 21  -13 6  o 22.991  1.0510 5.5723  0.4670  4.4160  0.7055  6.4738  0.6230  20.724  1.7022 25.258  1.2333 -4.533220      2.102014  
1 1 1 21  -13 7  o 13.802  1.1208 0.0000  0.0000  ?       ?       1.9304  0.3094  ?       ?      13.802  1.1208 ?              ?         
1 1 1 21  -13 8  o 9.8679  1.4317 0.6371  0.4031  -0.7756 0.5337  2.5123  0.6149  4.2656  2.0613 15.470  1.9875 -11.20456      2.863382  
1 1 1 21  -13 9  o 12.075  1.7852 1.6410  0.4100  1.6434  0.6508  1.6394  0.5279  11.952  2.7738 12.198  2.2481 -0.2457018     3.570403  
1 1 1 21  -13 10 o 15.918  1.0066 2.7625  0.2876  2.2537  0.5098  3.0000  0.3484  14.658  1.7391 17.178  1.0140 -2.520336      2.013111  
1 1 1 21  -13 11 o 9.5325  1.2115 0.7557  0.1929  1.4283  0.4436  0.5988  0.2143  11.587  1.9143 7.4775  1.4854 4.109909       2.422997  
1 1 1 21  -13 12 o 5.6834  1.4394 0.3448  0.2104  -0.3516 0.5585  0.4599  0.2271  4.9317  2.3027 6.4352  1.7278 -1.503475      2.878852  
1 1 1 21  -13 13 o 9.9760  1.8655 1.1209  0.3584  1.1209  0.3584  ?       ?       9.9760  1.8655 ?       ?      ?              ?         
1 1 1 21  -13 14 o 9.8401  0.8884 0.9465  0.1623  1.1861  0.3024  0.8495  0.1924  10.601  1.4263 9.0790  1.0596 1.522209       1.776858  
1 1 1 21  -13 15 o 6.1119  1.0727 0.3033  0.1984  -0.3866 0.2950  0.8729  0.2681  3.2084  1.5464 9.0153  1.4869 -5.806828      2.145303  
1 1 1 21  -13 16 o 2.9289  1.3834 -0.2170 0.2156  -0.2170 0.2156  ?       ?       2.9289  1.3834 ?       ?      ?              ?         
1 1 1 21  -12 0  o 32.597  1.4882 0.0000  0.0000  ?       ?       10.780  0.9702  ?       ?      32.597  1.4882 ?              ?         
1 1 1 21  -12 1  o 36.566  1.2420 13.672  0.9051  13.261  1.3241  14.032  1.2402  36.014  1.8383 37.117  1.6706 -1.103287      2.483976  
1 1 1 21  -12 2  o 32.999  1.6415 11.210  1.0760  9.5281  1.4619  13.199  1.5894  30.269  2.4149 35.730  2.2241 -5.461077      3.283045  
1 1 1 21  -12 3  o 24.792  1.0449 6.3054  0.5009  6.0113  0.8093  6.4882  0.6378  24.263  1.6677 25.320  1.2595 -1.056763      2.089857  
1 1 1 21  -12 4  o 15.968  1.1179 2.3626  0.2999  3.0597  0.6623  2.1829  0.3363  17.239  1.9209 14.698  1.1441 2.541281       2.235865  
1 1 1 21  -12 5  o 17.279  1.1316 3.1325  0.3343  2.8787  0.6637  3.2188  0.3869  16.701  1.9869 17.856  1.0834 -1.154789      2.263123  
1 1 1 21  -12 6  o 32.856  1.1342 10.893  0.7394  9.3428  0.9826  12.917  1.1228  30.189  1.6274 35.522  1.5804 -5.333437      2.268480  
1 1 1 21  -12 7  o 25.561  0.9774 6.7142  0.4927  6.2784  0.7475  7.0490  0.6551  24.776  1.5085 26.347  1.2433 -1.570852      1.954824  
1 1 1 21  -12 8  o 6.8536  1.8141 -0.1025 0.3873  1.0496  0.6613  -0.7040 0.4779  9.6673  3.0585 4.0398  1.9519 5.627537       3.628296  
1 1 1 21  -12 9  o 6.7330  1.5224 0.2836  0.2007  0.9083  0.4659  0.1411  0.2225  8.9901  2.5011 4.4759  1.7363 4.514253       3.044712  
1 1 1 21  -12 10 f 17.167  0.9719 0.0000  0.0000  ?       ?       2.9919  0.3337  ?       ?      17.167  0.9719 ?              ?         
1 1 1 21  -12 11 o 12.885  1.0086 1.5780  0.2445  2.1465  0.4480  1.3368  0.2918  14.362  1.5598 11.407  1.2791 2.954532       2.017200  
1 1 1 21  -12 12 o 4.8907  1.6121 0.0000  0.0000  ?       ?       0.2470  0.1829  ?       ?      4.8907  1.6121 ?              ?         
1 1 1 21  -12 13 o 5.6701  0.9413 0.3980  0.1566  -0.5512 0.3204  0.6961  0.1796  3.1330  1.5322 8.2072  1.0939 -5.074259      1.882611  
1 1 1 21  -12 15 o 9.1538  0.6645 0.8116  0.1141  1.0129  0.2083  0.7252  0.1364  9.8832  1.0539 8.4244  0.8098 1.458832       1.329041  
1 1 1 21  -11 0  o 6.9237  1.7840 0.3239  0.2455  0.6609  0.6373  0.2652  0.2661  8.3948  2.9964 5.4526  1.9371 2.942178       3.567961  
1 1 1 21  -11 1  o 46.311  2.1311 22.681  1.9718  21.412  2.7221  24.083  2.8601  44.938  3.0287 47.685  2.9989 -2.746510      4.262243  
1 1 1 21  -11 2  o 20.993  1.1348 0.0000  0.0000  ?       ?       4.4446  0.4765  ?       ?      20.993  1.1348 ?              ?         
1 1 1 21  -11 3  o 17.477  1.9160 3.1336  0.6697  3.1336  0.6697  ?       ?       17.477  1.9160 ?       ?      ?              ?         
1 1 1 21  -11 5  o 21.156  1.1301 0.0000  0.0000  ?       ?       4.5211  0.4782  ?       ?      21.156  1.1301 ?              ?         
1 1 1 21  -11 6  f 27.346  1.2734 0.0000  0.0000  ?       ?       7.5874  0.6965  ?       ?      27.346  1.2734 ?              ?         
1 1 1 21  -11 7  o 7.3468  1.6283 -0.0032 0.2270  1.4546  0.6554  -0.2018 0.2419  11.394  2.8743 3.2999  1.5310 8.093832       3.256608  
1 1 1 21  -11 8  o 11.053  1.5257 1.2173  0.3257  1.9764  0.5318  0.7618  0.4119  13.767  1.9314 8.3393  2.3623 5.428087       3.051418  
1 1 1 21  -11 9  o 14.926  0.9382 1.8814  0.2381  3.1203  0.5371  1.5786  0.2656  17.384  1.5449 12.468  1.0650 4.915762       1.876441  
1 1 1 21  -11 10 o 11.323  1.1550 1.3697  0.2057  1.3226  0.4410  1.3829  0.2326  10.978  2.0839 11.668  0.9967 -0.6899977     2.309976  
1 1 1 21  -11 11 o 8.4365  1.6167 0.8088  0.2039  0.5917  0.6617  0.8315  0.2143  7.8582  3.0071 9.0148  1.1884 -1.156607      3.233442  
1 1 1 21  -11 12 o 11.833  0.9650 0.0000  0.0000  ?       ?       1.4293  0.2284  ?       ?      11.833  0.9650 ?              ?         
1 1 1 21  -11 13 o 6.4504  1.0310 0.5640  0.1459  0.0254  0.2745  0.7761  0.1722  4.2068  1.8085 8.6939  0.9905 -4.487060      2.061950  
1 1 1 21  -11 14 o 14.157  0.8284 2.0673  0.2334  2.1791  0.3514  1.9790  0.3122  14.480  1.2132 13.835  1.1284 0.6454182      1.656892  
1 1 1 21  -11 16 o 11.475  0.7530 0.0000  0.0000  ?       ?       1.3433  0.1728  ?       ?      11.475  0.7530 ?              ?         
1 1 1 21  -10 0  o 31.353  1.6578 9.9419  1.0212  7.6846  1.3481  12.981  1.5644  27.208  2.4775 35.499  2.2034 -8.290766      3.315567  
1 1 1 21  -10 1  o 40.820  1.7881 0.0000  0.0000  ?       ?       17.009  1.4598  ?       ?      40.820  1.7881 ?              ?         
1 1 1 21  -10 2  o 24.865  1.2051 0.0000  0.0000  ?       ?       6.2420  0.5993  ?       ?      24.865  1.2051 ?              ?         
1 1 1 21  -10 3  o 18.772  1.0821 0.0000  0.0000  ?       ?       3.5518  0.4063  ?       ?      18.772  1.0821 ?              ?         
1 1 1 21  -10 4  o 34.802  1.1651 12.392  0.8080  11.996  1.1827  12.738  1.1064  34.246  1.7268 35.359  1.5645 -1.113911      2.330131  
1 1 1 21  -10 5  o 5.2098  1.8138 0.0000  0.0000  ?       ?       0.2515  0.2322  ?       ?      5.2098  1.8138 ?              ?         
1 1 1 21  -10 6  o 11.102  1.2160 1.0500  0.2233  1.6823  0.5230  0.9091  0.2469  12.740  2.0528 9.4652  1.3041 3.274388       2.432017  
1 1 1 21  -10 7  o 16.575  1.2609 2.6815  0.3952  3.3038  0.7083  2.4002  0.4762  17.837  1.9854 15.313  1.5548 2.523604       2.521765  
1 1 1 21  -10 8  o 19.649  1.0367 0.0000  0.0000  ?       ?       3.9073  0.4074  ?       ?      19.649  1.0367 ?              ?         
1 1 1 21  -10 9  o 7.1711  1.3074 0.6474  0.1964  0.1156  0.4181  0.7979  0.2225  5.5029  2.2921 8.8394  1.2583 -3.336445      2.614735  
1 1 1 21  -10 10 o 10.968  1.1342 1.1046  0.2276  1.8110  0.4236  0.8181  0.2698  13.191  1.6058 8.7451  1.6022 4.445798       2.268383  
1 1 1 21  -10 11 o 14.245  0.8592 2.1993  0.2253  1.7225  0.3776  2.4628  0.2807  12.900  1.4636 15.590  0.9002 -2.689964      1.718338  
1 1 1 21  -10 12 o 3.6392  1.4593 0.0000  0.0000  ?       ?       0.0753  0.1615  ?       ?      3.6392  1.4593 ?              ?         
1 1 1 21  -10 13 o 12.266  0.7156 1.6197  0.1664  1.2396  0.2599  1.8837  0.2166  10.925  1.1895 13.608  0.7959 -2.682557      1.431255  
1 1 1 21  -10 14 f 6.0935  0.9283 0.3207  0.1340  -0.0094 0.1724  0.8245  0.2130  3.2750  1.4209 8.9121  1.1950 -5.637090      1.856542  
1 1 1 21  -10 15 o 10.188  0.9352 0.0000  0.0000  ?       ?       1.0682  0.1906  ?       ?      10.188  0.9352 ?              ?         
1 1 1 21  -9  0  o 28.528  1.5563 8.2126  0.8690  6.1332  1.1529  10.948  1.3223  24.363  2.3660 32.693  2.0223 -8.329647      3.112540  
1 1 1 21  -9  1  o 35.777  1.1738 12.995  0.8337  13.276  1.2634  12.778  1.1096  36.085  1.7506 35.470  1.5641 0.6149330      2.347586  
1 1 1 21  -9  2  o 33.236  1.1199 11.232  0.7429  10.327  1.0418  12.167  1.0596  31.857  1.6352 34.616  1.5306 -2.758247      2.239760  
1 1 1 21  -9  3  o 45.854  1.4402 21.615  1.3200  21.469  1.8949  21.753  1.8398  45.680  2.0741 46.027  1.9987 -0.3464241     2.880371  
1 1 1 21  -9  4  o 16.950  1.0387 3.0423  0.3064  2.6626  0.5849  3.1859  0.3598  16.119  1.8144 17.781  1.0116 -1.661472      2.077382  
1 1 1 21  -9  5  o 27.674  1.0038 7.6490  0.5340  8.2582  0.9021  7.3204  0.6626  28.453  1.5853 26.894  1.2319 1.559355       2.007665  
1 1 1 21  -9  6  o 41.351  1.3306 17.607  1.0996  16.664  1.5382  18.592  1.5724  40.199  1.9132 42.503  1.8498 -2.303570      2.661207  
1 1 1 21  -9  7  o 10.425  1.9417 0.0000  0.0000  ?       ?       1.1594  0.3898  ?       ?      10.425  1.9417 ?              ?         
1 1 1 21  -9  8  o 22.160  1.0778 0.0000  0.0000  ?       ?       4.9738  0.4777  ?       ?      22.160  1.0778 ?              ?         
1 1 1 21  -9  9  f 17.238  1.3850 3.0479  0.4775  3.0479  0.4775  ?       ?       17.238  1.3850 ?       ?      ?              ?         
1 1 1 21  -9  10 o 6.4414  1.7753 0.3485  0.2550  0.1227  0.7393  0.3789  0.2717  6.8520  2.9572 6.0309  1.9652 0.8210797      3.550646  
1 1 1 21  -9  11 o 16.433  0.7365 2.6419  0.2295  3.0837  0.4055  2.4338  0.2784  17.367  1.1675 15.498  0.8980 1.868830       1.472929  
1 1 1 21  -9  13 o 11.610  0.8042 0.0000  0.0000  ?       ?       1.3720  0.1867  ?       ?      11.610  0.8042 ?              ?         
1 1 1 21  -9  14 o 16.114  0.6048 2.6652  0.1929  2.4972  0.2884  2.8014  0.2596  15.625  0.9229 16.602  0.7819 -0.9767218     1.209542  
1 1 1 21  -9  15 o 6.2012  0.6177 0.0000  0.0000  ?       ?       0.3895  0.0766  ?       ?      6.2012  0.6177 ?              ?         
1 1 1 21  -8  0  o 13.463  1.7976 2.5836  0.3246  1.0222  0.8326  2.8634  0.3525  10.058  3.4400 16.869  1.0448 -6.810854      3.595189  
1 1 1 21  -8  1  o 21.647  0.9877 4.8773  0.4069  4.2667  0.6642  5.2440  0.5148  20.486  1.6212 22.808  1.1285 -2.321838      1.975307  
1 1 1 21  -8  2  f 20.289  0.9286 3.9224  0.3368  4.7078  0.6670  3.6536  0.3902  21.528  1.5491 19.049  1.0243 2.479378       1.857128  
1 1 1 21  -8  3  o 8.4017  1.3243 0.0000  0.0000  ?       ?       0.7142  0.2225  ?       ?      8.4017  1.3243 ?              ?         
1 1 1 21  -8  4  o 43.839  1.3835 19.727  1.2118  18.694  1.6709  20.873  1.7600  42.629  1.9598 45.049  1.9534 -2.419899      2.767055  
1 1 1 21  -8  5  o 27.432  1.1662 7.9705  0.6074  6.6398  0.9786  8.8042  0.7747  25.395  1.9269 29.470  1.3143 -4.075012      2.332431  
1 1 1 21  -8  6  o 30.927  1.2504 9.6671  0.7003  10.190  1.3175  9.4613  0.8267  31.333  2.1024 30.520  1.3544 0.8127556      2.500868  
1 1 1 21  -8  7  o 17.288  1.0539 3.0524  0.3643  3.1263  0.5212  2.9819  0.5095  17.493  1.4897 17.084  1.4911 0.4090672      2.107734  
1 1 1 21  -8  8  o 17.319  0.8725 3.1442  0.2845  2.7489  0.4746  3.3660  0.3555  16.388  1.4479 18.250  0.9739 -1.862013      1.744972  
1 1 1 21  -8  10 o 25.117  1.2440 7.0173  0.5530  5.6620  0.9956  7.6220  0.6650  22.948  2.1692 27.286  1.2186 -4.338078      2.488056  
1 1 1 21  -8  11 o 9.7375  1.4009 0.9791  0.2728  0.9791  0.2728  ?       ?       9.7375  1.4009 ?       ?      ?              ?         
1 1 1 21  -8  12 o 16.973  0.6768 2.9682  0.2274  2.7131  0.3372  3.1809  0.3079  16.267  1.0364 17.678  0.8708 -1.410618      1.353682  
1 1 1 21  -8  13 o 6.5743  0.8525 0.4476  0.1053  0.5331  0.1734  0.3975  0.1326  7.0423  1.2781 6.1063  1.1286 0.9359941      1.705036  
1 1 1 21  -8  14 o 8.2475  0.5531 0.7043  0.0882  0.6365  0.1403  0.7486  0.1134  7.8934  0.8884 8.6016  0.6591 -0.7081151     1.106246  
1 1 1 21  -8  15 o 2.7338  1.0224 0.0000  0.0000  ?       ?       0.0601  0.0752  ?       ?      2.7338  1.0224 ?              ?         
1 1 1 21  -7  0  o 9.1753  2.6432 0.8975  0.5115  0.8975  0.5115  ?       ?       9.1753  2.6432 ?       ?      ?              ?         
1 1 1 21  -7  1  o 10.446  1.1350 0.0000  0.0000  ?       ?       1.1000  0.2371  ?       ?      10.446  1.1350 ?              ?         
1 1 1 21  -7  2  o 18.870  0.9108 3.4712  0.3119  3.9067  0.5947  3.3060  0.3663  19.618  1.5157 18.122  1.0106 1.496130       1.821669  
1 1 1 21  -7  3  f 10.188  1.0912 0.0000  0.0000  ?       ?       1.0464  0.2224  ?       ?      10.188  1.0912 ?              ?         
1 1 1 21  -7  4  o 22.203  0.9333 5.1206  0.4038  4.1383  0.6011  5.9285  0.5451  20.173  1.4897 24.232  1.1247 -4.058886      1.866645  
1 1 1 21  -7  5  o 19.755  0.9946 0.0000  0.0000  ?       ?       3.9333  0.3930  ?       ?      19.755  0.9946 ?              ?         
1 1 1 21  -7  6  o 18.716  1.1434 3.6127  0.4235  3.3336  0.6307  3.8419  0.5715  18.016  1.7503 19.416  1.4718 -1.399803      2.286845  
1 1 1 21  -7  7  o 4.3669  1.3527 -0.0445 0.2183  -0.0829 0.3634  -0.0229 0.2731  4.5932  2.0264 4.1407  1.7923 0.4525056      2.705319  
1 1 1 21  -7  8  o 3.5759  1.7049 -0.4060 0.3349  -0.4060 0.3349  ?       ?       3.5759  1.7049 ?       ?      ?              ?         
1 1 1 21  -7  9  o 14.941  0.7452 2.0297  0.2031  2.8756  0.3985  1.7327  0.2361  16.793  1.1865 13.089  0.9019 3.703775       1.490355  
1 1 1 21  -7  10 o 24.559  1.1616 5.9548  0.4603  6.8956  1.0448  5.7281  0.5128  25.407  2.0561 23.711  1.0814 1.696531       2.323105  
1 1 1 21  -7  11 o 5.1985  1.5030 0.0000  0.0000  ?       ?       0.2874  0.1651  ?       ?      5.1985  1.5030 ?              ?         
1 1 1 21  -7  12 o 14.134  0.7884 0.0000  0.0000  ?       ?       2.0286  0.2229  ?       ?      14.134  0.7884 ?              ?         
1 1 1 21  -7  13 o 4.4508  0.7280 0.2003  0.0848  -0.0682 0.1271  0.4156  0.1138  2.5297  1.1499 6.3719  0.8933 -3.842239      1.456079  
1 1 1 21  -7  14 o 10.104  0.5293 1.0170  0.1013  1.1007  0.1769  0.9761  0.1235  10.384  0.8516 9.8240  0.6288 0.5595312      1.058619  
1 1 1 21  -7  15 o 3.5966  0.9739 0.0000  0.0000  ?       ?       0.1380  0.0718  ?       ?      3.5966  0.9739 ?              ?         
1 1 1 21  -6  0  o 28.365  1.0844 8.1048  0.6120  7.6713  0.8170  8.6592  0.9239  27.519  1.4843 29.212  1.5814 -1.693008      2.168867  
1 1 1 21  -6  1  o 22.695  1.4089 0.0000  0.0000  ?       ?       5.2161  0.6395  ?       ?      22.695  1.4089 ?              ?         
1 1 1 21  -6  2  o 12.456  0.9537 0.0000  0.0000  ?       ?       1.5609  0.2376  ?       ?      12.456  0.9537 ?              ?         
1 1 1 21  -6  3  o 34.510  1.1115 11.850  0.7492  13.300  1.2232  10.979  0.9478  36.117  1.6933 32.903  1.4404 3.214886       2.223079  
1 1 1 21  -6  4  o 9.8747  1.2706 1.1021  0.1931  0.8797  0.4236  1.1604  0.2169  9.0201  2.3316 10.729  1.0108 -1.709291      2.541294  
1 1 1 21  -6  5  o 5.0741  2.4476 -1.0601 0.7426  -1.0601 0.7426  ?       ?       5.0741  2.4476 ?       ?      ?              ?         
1 1 1 21  -6  6  o 21.199  1.0902 4.6033  0.4608  4.4317  0.6705  4.7568  0.6343  20.802  1.6116 21.595  1.4686 -0.7927265     2.180408  
1 1 1 21  -6  7  o 5.1905  2.0492 0.1710  0.3134  0.1710  0.3134  ?       ?       5.1905  2.0492 ?       ?      ?              ?         
1 1 1 21  -6  8  o 2.5094  1.1925 0.0000  0.0000  ?       ?       -0.1980 0.1624  ?       ?      2.5094  1.1925 ?              ?         
1 1 1 21  -6  9  f 15.706  0.8408 2.3559  0.2520  2.0150  0.3056  3.0795  0.4453  14.073  1.0859 17.339  1.2840 -3.265993      1.681623  
1 1 1 21  -6  10 o 5.4620  2.4977 -0.2917 0.6165  -0.2917 0.6165  ?       ?       5.4620  2.4977 ?       ?      ?              ?         
1 1 1 21  -6  11 o 17.286  0.6569 3.0472  0.2261  2.8793  0.3300  3.1956  0.3103  16.820  0.9811 17.752  0.8739 -0.9317245     1.313852  
1 1 1 21  -6  13 o 12.430  0.6498 1.5524  0.1599  1.3038  0.2110  1.8879  0.2451  11.278  0.9353 13.583  0.9023 -2.304757      1.299586  
1 1 1 21  -6  14 o 8.3868  0.6191 0.7767  0.0944  0.5570  0.1567  0.9018  0.1182  7.3345  1.0681 9.4392  0.6263 -2.104681      1.238151  
1 1 1 21  -6  15 o 5.9503  0.7654 0.0000  0.0000  ?       ?       0.3611  0.0911  ?       ?      5.9503  0.7654 ?              ?         
1 1 1 21  -5  0  o 38.297  1.2710 14.915  0.9721  15.876  1.4198  14.067  1.3337  39.454  1.7993 37.139  1.7956 2.314907       2.541985  
1 1 1 21  -5  1  o 19.589  1.3512 0.0000  0.0000  ?       ?       3.8828  0.5294  ?       ?      19.589  1.3512 ?              ?         
1 1 1 21  -5  2  o 43.596  1.4269 19.420  1.2409  21.046  1.8352  18.049  1.6843  45.264  2.0273 41.928  2.0086 3.336037       2.853848  
1 1 1 21  -5  3  f 35.130  1.2120 12.596  0.8507  13.383  1.2149  11.839  1.1914  36.221  1.6771 34.038  1.7502 2.182610       2.424000  
1 1 1 21  -5  4  o 26.973  1.0355 7.2688  0.5511  6.6461  0.7124  8.1964  0.8696  25.582  1.3924 28.363  1.5329 -2.781338      2.070912  
1 1 1 21  -5  5  o 18.985  0.7927 3.6627  0.2881  3.5648  0.4795  3.7181  0.3604  18.756  1.2781 19.214  0.9380 -0.4573364     1.585377  
1 1 1 21  -5  6  o 4.1943  1.2504 0.0513  0.1650  -0.1150 0.3382  0.1033  0.1890  4.3227  1.9257 4.0659  1.5957 0.2568564      2.500895  
1 1 1 21  -5  7  o 2.5503  1.2686 0.0000  0.0000  ?       ?       -0.6271 0.2537  ?       ?      2.5503  1.2686 ?              ?         
1 1 1 21  -5  8  o 14.146  0.6963 2.0551  0.1904  1.9059  0.3055  2.1499  0.2434  13.696  1.1153 14.597  0.8338 -0.9015656     1.392505  
1 1 1 21  -5  9  o 13.999  0.6608 1.8772  0.1731  2.2974  0.3170  1.6988  0.2065  15.028  1.0547 12.970  0.7962 2.057722       1.321535  
1 1 1 21  -5  10 o 19.660  1.1524 4.1687  0.3482  3.8024  0.7917  4.2566  0.3877  18.836  2.1015 20.483  0.9464 -1.646856      2.304801  
1 1 1 21  -5  11 o 7.4843  1.0935 0.5742  0.1637  0.5742  0.1637  ?       ?       7.4843  1.0935 ?       ?      ?              ?         
1 1 1 21  -5  12 o 6.7388  0.8012 0.0000  0.0000  ?       ?       0.4619  0.1080  ?       ?      6.7388  0.8012 ?              ?         
1 1 1 21  -5  13 o 11.737  0.6318 1.3999  0.1456  1.4450  0.2303  1.3699  0.1880  11.872  0.9697 11.603  0.8101 0.2692060      1.263564  
1 1 1 21  -5  14 o 8.4508  0.6031 0.5459  0.0861  1.1553  0.1989  0.4053  0.0956  10.595  0.9386 6.3064  0.7577 4.288704       1.206244  
1 1 1 21  -5  15 o 5.7173  0.9179 0.0000  0.0000  ?       ?       0.3367  0.1050  ?       ?      5.7173  0.9179 ?              ?         
1 1 1 21  -4  0  o 32.815  1.1681 10.965  0.7656  11.632  1.0841  10.301  1.0813  33.829  1.6023 31.802  1.7000 2.026274       2.336105  
1 1 1 21  -4  1  o 43.605  1.3953 19.414  1.2137  20.755  1.7969  18.288  1.6460  44.970  1.9978 42.240  1.9484 2.730400       2.790601  
1 1 1 21  -4  2  o 17.309  0.9501 3.0340  0.3285  3.0679  0.4553  2.9972  0.4745  17.415  1.3071 17.202  1.3793 0.2131729      1.900223  
1 1 1 21  -4  3  f 11.723  1.3962 0.0000  0.0000  ?       ?       1.3948  0.3273  ?       ?      11.723  1.3962 ?              ?         
1 1 1 21  -4  4  o 31.965  1.1488 10.276  0.7237  9.5727  0.9344  11.329  1.1442  30.658  1.5239 33.271  1.7195 -2.612556      2.297634  
1 1 1 21  -4  5  o 18.612  1.1896 3.5076  0.4428  3.5076  0.4428  ?       ?       18.612  1.1896 ?       ?      ?              ?         
1 1 1 21  -4  6  o 22.606  1.5525 5.2312  0.7019  5.2312  0.7019  ?       ?       22.606  1.5525 ?       ?      ?              ?         
1 1 1 21  -4  7  o 8.0723  1.0844 0.6954  0.1694  0.3528  0.2325  1.0827  0.2472  5.8247  1.8081 10.320  1.1977 -4.495167      2.168834  
1 1 1 21  -4  8  o 17.902  0.6951 3.2629  0.2471  2.8147  0.3493  3.7114  0.3495  16.650  1.0491 19.154  0.9123 -2.504213      1.390297  
1 1 1 21  -4  9  o 21.515  0.7447 4.6988  0.3172  4.8025  0.4861  4.6218  0.4187  21.696  1.1203 21.334  0.9813 0.3627415      1.489307  
1 1 1 21  -4  10 o 6.5486  1.7642 0.2589  0.2092  0.7147  0.6704  0.2097  0.2203  8.2615  3.0593 4.8357  1.7580 3.425817       3.528408  
1 1 1 21  -4  11 o 12.809  0.5980 1.7033  0.1499  1.3644  0.2186  2.0036  0.2058  11.555  0.9461 14.063  0.7317 -2.507922      1.196029  
1 1 1 21  -4  12 o 9.1012  0.6558 0.9052  0.1104  0.6644  0.1787  1.0541  0.1405  8.0062  1.1160 10.196  0.6890 -2.189877      1.311507  
1 1 1 21  -4  13 o 3.6976  0.9448 0.0741  0.0806  0.2392  0.1688  0.0252  0.0918  4.7679  1.5488 2.6273  1.0824 2.140636       1.889573  
1 1 1 21  -4  14 o 6.4656  1.5466 0.4677  0.1976  0.4677  0.1976  ?       ?       6.4656  1.5466 ?       ?      ?              ?         
1 1 1 21  -3  0  o 35.898  1.1940 13.065  0.8549  13.996  1.2673  12.288  1.1582  37.057  1.7100 34.739  1.6670 2.318214       2.388048  
1 1 1 21  -3  1  o 22.153  0.9468 4.9068  0.4166  5.7816  0.6262  4.2125  0.5579  23.909  1.3096 20.398  1.3676 3.511166       1.893502  
1 1 1 21  -3  2  o 10.829  1.5587 1.1934  0.3376  1.1934  0.3376  ?       ?       10.829  1.5587 ?       ?      ?              ?         
1 1 1 21  -3  3  o 29.508  1.0316 8.6752  0.5985  7.9339  0.7668  9.8309  0.9575  27.957  1.3715 31.060  1.5413 -3.102646      2.063162  
1 1 1 21  -3  4  o 24.912  1.0785 6.2844  0.5262  6.5148  0.8399  6.1356  0.6750  25.241  1.6637 24.582  1.3730 0.6591263      2.157080  
1 1 1 21  -3  5  o 4.2895  1.7575 0.0724  0.2406  0.0724  0.2406  ?       ?       4.2895  1.7575 ?       ?      ?              ?         
1 1 1 21  -3  6  o 12.596  0.8080 1.5516  0.1998  1.9411  0.3216  1.3068  0.2550  13.835  1.1623 11.357  1.1227 2.477974       1.615993  
1 1 1 21  -3  7  o 14.450  0.7625 2.1145  0.2200  2.2826  0.3186  1.9613  0.3042  15.001  1.0620 13.899  1.0944 1.101873       1.524997  
1 1 1 21  -3  8  o 13.562  0.9843 0.0000  0.0000  ?       ?       1.8664  0.2670  ?       ?      13.562  0.9843 ?              ?         
1 1 1 21  -3  9  o 17.649  0.7396 3.1477  0.2597  2.9620  0.3466  3.3856  0.3922  17.069  1.0152 18.230  1.0757 -1.161301      1.479159  
1 1 1 21  -3  10 o 17.698  1.1242 2.8815  0.3406  4.1340  0.7432  2.5486  0.3831  19.657  1.8904 15.738  1.2172 3.919162       2.248400  
1 1 1 21  -3  11 o 11.810  0.6003 1.3580  0.1319  1.5933  0.2424  1.2590  0.1572  12.471  0.9718 11.149  0.7050 1.322338       1.200554  
1 1 1 21  -3  12 o 3.5484  1.1671 0.0000  0.0000  ?       ?       0.1264  0.0958  ?       ?      3.5484  1.1671 ?              ?         
1 1 1 21  -3  13 o 16.200  0.6500 2.7248  0.2067  2.5143  0.3167  2.8811  0.2729  15.603  1.0150 16.798  0.8123 -1.195400      1.299976  
1 1 1 21  -3  14 o 5.0159  0.8326 0.3508  0.1036  -0.2050 0.2272  0.4968  0.1165  3.0668  1.4402 6.9650  0.8360 -3.898272      1.665272  
1 1 1 21  -2  0  o 9.0513  2.2818 0.6490  0.6218  1.3667  0.7622  -0.7801 1.0754  11.160  3.2302 6.9425  3.2236 4.217563       4.563506  
1 1 1 21  -2  1  o 33.388  1.5485 11.336  1.0340  11.336  1.0340  ?       ?       33.388  1.5485 ?       ?      ?              ?         
1 1 1 21  -2  2  o 22.499  0.8967 5.1265  0.4033  4.9453  0.5671  5.3121  0.5738  22.093  1.2835 22.905  1.2525 -0.8117199     1.793332  
1 1 1 21  -2  3  o 24.176  1.3176 5.9253  0.6371  5.9253  0.6371  ?       ?       24.176  1.3176 ?       ?      ?              ?         
1 1 1 21  -2  4  o 17.905  1.1795 0.0000  0.0000  ?       ?       3.2471  0.4224  ?       ?      17.905  1.1795 ?              ?         
1 1 1 21  -2  5  o 15.854  0.7803 2.4664  0.2436  2.0787  0.3137  3.0556  0.3867  14.333  1.0941 17.374  1.1127 -3.041102      1.560545  
1 1 1 21  -2  6  o 15.398  3.7839 0.0000  0.0000  ?       ?       2.8633  1.1585  ?       ?      15.398  3.7839 ?              ?         
1 1 1 21  -2  7  o 19.726  0.9030 3.9689  0.3556  3.7870  0.4857  4.1791  0.5222  19.245  1.2618 20.206  1.2920 -0.9610119     1.805977  
1 1 1 21  -2  8  o 8.3051  1.0598 0.7022  0.1760  0.7022  0.1760  ?       ?       8.3051  1.0598 ?       ?      ?              ?         
1 1 1 21  -2  9  o 23.678  0.8886 5.7149  0.4160  5.4929  0.5442  6.0269  0.6452  23.168  1.1745 24.188  1.3338 -1.020079      1.777248  
1 1 1 21  -2  10 o 5.8737  2.8283 0.0000  0.0000  ?       ?       -0.9254 0.9811  ?       ?      5.8737  2.8283 ?              ?         
1 1 1 21  -2  11 o 4.4664  0.9914 0.1917  0.0913  0.2708  0.1713  0.1604  0.1079  5.0086  1.5517 3.9242  1.2343 1.084417       1.982719  
1 1 1 21  -2  12 o 13.443  0.6603 1.9088  0.1704  1.3375  0.2453  2.4417  0.2369  11.385  1.0772 15.502  0.7641 -4.117209      1.320672  
1 1 1 21  -2  13 o 9.4103  0.9155 1.1240  0.1385  0.4116  0.2109  1.6634  0.1836  6.0332  1.6845 12.787  0.7178 -6.754175      1.831047  
1 1 1 21  -2  14 f 3.9396  1.0914 0.0428  0.1234  0.2729  0.2251  -0.0561 0.1476  5.0846  1.7841 2.7945  1.2576 2.290083       2.182796  
1 1 1 21  -1  0  o 32.475  1.7272 10.786  1.1106  13.078  1.7015  9.0844  1.4659  35.448  2.4000 29.503  2.4844 5.945311       3.454318  
1 1 1 21  -1  1  o 5.2310  1.9106 0.0000  0.0000  ?       ?       0.2321  0.2604  ?       ?      5.2310  1.9106 ?              ?         
1 1 1 21  -1  2  o 25.539  0.9216 6.5235  0.4657  6.0508  0.6080  7.1950  0.7246  24.449  1.2433 26.629  1.3606 -2.179951      1.843109  
1 1 1 21  -1  3  o 23.232  1.2075 5.4672  0.5610  5.4672  0.5610  ?       ?       23.232  1.2075 ?       ?      ?              ?         
1 1 1 21  -1  4  o 14.100  2.6679 2.1824  0.7250  2.1824  0.7250  ?       ?       14.100  2.6679 ?       ?      ?              ?         
1 1 1 21  -1  5  o 15.325  1.1067 2.3807  0.3392  2.3807  0.3392  ?       ?       15.325  1.1067 ?       ?      ?              ?         
1 1 1 21  -1  7  o 15.151  0.6723 2.3247  0.2035  2.4169  0.2948  2.2406  0.2814  15.437  0.9550 14.865  0.9464 0.5718231      1.344503  
1 1 1 21  -1  8  o 17.676  0.8148 3.1591  0.2864  2.8907  0.3810  3.5079  0.4343  16.828  1.1319 18.524  1.1723 -1.695934      1.629556  
1 1 1 21  -1  9  o 6.5103  0.9363 0.0000  0.0000  ?       ?       0.4315  0.1219  ?       ?      6.5103  0.9363 ?              ?         
1 1 1 21  -1  10 o 11.816  0.9869 1.4317  0.2332  1.4317  0.2332  ?       ?       11.816  0.9869 ?       ?      ?              ?         
1 1 1 21  -1  11 o 12.329  2.0104 2.0627  0.5114  2.6067  0.6536  1.2037  0.8213  15.210  2.1484 9.4482  3.3987 5.762186       4.020782  
1 1 1 21  -1  12 o 17.297  1.0540 3.0984  0.3646  3.0984  0.3646  ?       ?       17.297  1.0540 ?       ?      ?              ?         
1 1 1 21  -1  13 o 8.3665  0.8122 0.0000  0.0000  ?       ?       0.7158  0.1359  ?       ?      8.3665  0.8122 ?              ?         
1 1 1 21  -1  14 o 10.137  0.8846 0.9995  0.1394  1.2408  0.3364  0.9494  0.1532  10.645  1.5802 9.6285  0.7956 1.016627       1.769176  
1 1 1 21  0   0  o 22.742  1.3417 0.0000  0.0000  ?       ?       5.2463  0.6102  ?       ?      22.742  1.3417 ?              ?         
1 1 1 21  0   1  o 13.912  1.8604 2.3003  0.6414  4.5753  0.8608  -0.5390 0.9617  21.044  2.0453 6.7799  3.1083 14.26422       3.720889  
1 1 1 21  0   2  f 28.851  1.0127 8.4809  0.5836  8.9333  0.8244  8.0263  0.8264  29.637  1.3908 28.064  1.4723 1.573027       2.025329  
1 1 1 21  0   3  f 5.4370  1.0596 0.2477  0.1412  -0.0081 0.1884  0.5761  0.2134  3.4907  1.4994 7.3832  1.4977 -3.892459      2.119231  
1 1 1 21  0   4  o 20.278  0.7829 4.1235  0.3146  3.8717  0.4129  4.4716  0.4856  19.560  1.0556 20.995  1.1563 -1.435856      1.565702  
1 1 1 21  0   5  o 18.061  1.1715 0.0000  0.0000  ?       ?       3.3193  0.4232  ?       ?      18.061  1.1715 ?              ?         
1 1 1 21  0   6  o 8.8987  0.7108 0.7760  0.1237  0.9422  0.2024  0.6769  0.1563  9.6264  1.0515 8.1710  0.9567 1.455414       1.421564  
1 1 1 21  0   7  o 6.0500  0.8826 0.4017  0.1035  0.2803  0.1582  0.4924  0.1368  5.1370  1.4669 6.9630  0.9820 -1.826005      1.765248  
1 1 1 21  0   8  o 7.8249  0.7360 0.5701  0.1084  0.7943  0.1989  0.4754  0.1292  8.8104  1.1286 6.8395  0.9449 1.970915       1.471923  
1 1 1 21  0   9  o 8.4645  0.8764 0.7877  0.1324  0.4050  0.1838  1.2013  0.1910  6.0744  1.5159 10.855  0.8800 -4.780149      1.752819  
1 1 1 21  0   10 o 10.612  0.8659 0.0000  0.0000  ?       ?       1.1510  0.1838  ?       ?      10.612  0.8659 ?              ?         
1 1 1 21  0   11 o 14.347  1.0625 2.1254  0.3049  2.1254  0.3049  ?       ?       14.347  1.0625 ?       ?      ?              ?         
1 1 1 21  0   12 o 18.841  1.1498 3.6491  0.3626  4.2816  0.7798  3.4746  0.4095  19.422  2.0076 18.260  1.1214 1.162615       2.299568  
1 1 1 21  0   13 o 13.157  0.7906 1.8238  0.2056  1.7119  0.3091  1.9125  0.2752  12.741  1.2132 13.573  1.0140 -0.8320417     1.581109  
1 1 1 21  0   14 o 6.2208  0.8907 0.4589  0.1774  -0.8092 0.3309  0.9706  0.2102  2.8165  1.4076 9.6251  1.0918 -6.808578      1.781363  
1 1 1 21  1   0  o 32.070  1.0571 10.469  0.6779  10.533  0.9518  10.403  0.9657  32.176  1.4791 31.965  1.5106 0.2109661      2.114182  
1 1 1 21  1   1  o 25.200  0.9126 6.4342  0.4566  6.3527  0.6085  6.5392  0.6908  25.039  1.2151 25.361  1.3620 -0.3222122     1.825207  
1 1 1 21  1   2  o 13.426  2.2141 1.9446  0.5654  1.6725  0.7008  2.4518  0.9568  12.215  2.9066 14.637  3.3409 -2.421618      4.428276  
1 1 1 21  1   3  o 3.8606  1.6293 0.0218  0.2158  0.0218  0.2158  ?       ?       3.8606  1.6293 ?       ?      ?              ?         
1 1 1 21  1   4  o 5.0256  0.8071 0.1054  0.1220  0.6180  0.1839  -0.2981 0.1631  7.7931  1.1797 2.2581  1.1019 5.535004       1.614288  
1 1 1 21  1   5  o 12.962  0.6582 1.6598  0.1685  1.9959  0.2647  1.4310  0.2184  14.035  0.9430 11.888  0.9185 2.147346       1.316398  
1 1 1 21  1   6  o 8.4040  0.7352 0.7352  0.1205  0.6130  0.1813  0.8321  0.1614  7.7442  1.1704 9.0639  0.8903 -1.319707      1.470495  
1 1 1 21  1   7  o 12.280  0.9196 1.5300  0.2259  1.5300  0.2259  ?       ?       12.280  0.9196 ?       ?      ?              ?         
1 1 1 21  1   9  o 2.5822  1.2544 -0.3304 0.2048  -0.3304 0.2048  ?       ?       2.5822  1.2544 ?       ?      ?              ?         
1 1 1 21  1   10 o 12.713  0.7714 1.6631  0.1937  1.3358  0.2656  2.0347  0.2830  11.351  1.1701 14.074  1.0054 -2.723808      1.542769  
1 1 1 21  1   11 o 18.732  0.7928 3.3709  0.2846  2.6669  0.3476  4.8038  0.4959  16.019  1.0850 21.445  1.1562 -5.425592      1.585577  
1 1 1 21  1   12 o 15.171  2.9805 0.0000  0.0000  ?       ?       3.0585  0.8721  ?       ?      15.171  2.9805 ?              ?         
1 1 1 21  1   14 o 3.5549  1.7086 -0.3784 0.3539  -0.3784 0.3539  ?       ?       3.5549  1.7086 ?       ?      ?              ?         
1 1 1 21  2   0  o 19.514  1.1072 3.8519  0.4321  3.8519  0.4321  ?       ?       19.514  1.1072 ?       ?      ?              ?         
1 1 1 21  2   1  o 16.027  0.7502 2.5974  0.2403  2.4812  0.3387  2.7153  0.3410  15.662  1.0813 16.391  1.0401 -0.7293129     1.500347  
1 1 1 21  2   2  o 13.870  0.7352 1.8759  0.2002  2.3700  0.3221  1.5652  0.2555  15.302  1.0526 12.439  1.0268 2.862912       1.470468  
1 1 1 21  2   3  o 6.1496  1.9799 -0.2908 0.5096  -0.3439 0.6295  -0.1898 0.8681  5.4901  2.5160 6.8092  3.0578 -1.319090      3.959895  
1 1 1 21  2   4  o 12.107  0.6906 1.3681  0.1594  1.9121  0.2829  1.1151  0.1929  13.720  1.0309 10.494  0.9192 3.225840       1.381240  
1 1 1 21  2   6  o 10.542  0.7376 1.1093  0.1496  0.7403  0.1976  1.6037  0.2288  8.5079  1.1615 12.576  0.9096 -4.068400      1.475282  
1 1 1 21  2   7  f 8.1100  0.9101 0.0000  0.0000  ?       ?       0.6703  0.1476  ?       ?      8.1100  0.9101 ?              ?         
1 1 1 21  2   8  o 3.2422  0.9779 0.0123  0.1029  0.0420  0.1898  -0.0000 0.1225  3.6659  1.5367 2.8186  1.2099 0.8472326      1.955785  
1 1 1 21  2   9  o 14.911  1.0513 0.0000  0.0000  ?       ?       2.2895  0.3135  ?       ?      14.911  1.0513 ?              ?         
1 1 1 21  2   10 f 14.644  0.8175 2.1544  0.2298  2.5341  0.3951  1.9602  0.2826  15.519  1.2729 13.769  1.0262 1.749858       1.635058  
1 1 1 21  2   11 o 4.0294  1.7295 0.0328  0.2503  0.0328  0.2503  ?       ?       4.0294  1.7295 ?       ?      ?              ?         
1 1 1 21  2   12 o 5.9909  1.2833 0.4197  0.1644  0.3528  0.2893  0.4516  0.1998  5.6726  2.0194 6.3091  1.5841 -0.6365356     2.566585  
1 1 1 21  2   13 o 4.4222  1.5351 -0.7704 0.4416  -0.6222 0.5336  -1.0924 0.7865  4.1696  2.0254 4.6748  2.3073 -0.5051723     3.070182  
1 1 1 21  2   14 o 19.207  1.8513 4.2477  0.7112  4.2477  0.7112  ?       ?       19.207  1.8513 ?       ?      ?              ?         
1 1 1 21  3   0  o 3.2996  1.4669 0.0000  0.0000  ?       ?       -0.0690 0.1953  ?       ?      3.2996  1.4669 ?              ?         
1 1 1 21  3   1  o 8.5096  0.8066 0.7405  0.1361  0.6474  0.1955  0.8280  0.1897  7.9768  1.2257 9.0424  1.0487 -1.065565      1.613155  
1 1 1 21  3   2  o 16.026  0.7375 2.6021  0.2362  2.6765  0.3421  2.5343  0.3265  16.242  1.0532 15.809  1.0328 0.4330034      1.475050  
1 1 1 21  3   3  o 2.5042  0.8301 -0.1547 0.1064  -0.2842 0.1741  -0.0774 0.1345  2.4037  1.1642 2.6046  1.1837 -0.2009215     1.660270  
1 1 1 21  3   4  o 7.5493  2.1200 0.3392  0.4588  0.0738  0.5560  0.9060  0.8124  5.9917  2.5748 9.1069  3.3686 -3.115218      4.239930  
1 1 1 21  3   5  o 13.584  2.0240 2.1946  0.5240  2.3768  0.6620  1.8887  0.8576  14.804  2.2357 12.365  3.3747 2.439534       4.048060  
1 1 1 21  3   6  o 6.2513  1.1550 0.0000  0.0000  ?       ?       0.4144  0.1390  ?       ?      6.2513  1.1550 ?              ?         
1 1 1 21  3   7  o 14.851  0.6961 2.2645  0.2066  2.1957  0.2952  2.3305  0.2892  14.621  1.0094 15.082  0.9589 -0.4616508     1.392249  
1 1 1 21  3   8  f 9.8367  0.7904 1.0294  0.1507  0.8176  0.2254  1.2005  0.2026  8.8463  1.2740 10.827  0.9358 -1.980824      1.580780  
1 1 1 21  3   9  o 5.0619  1.4499 0.0000  0.0000  ?       ?       0.2807  0.1543  ?       ?      5.0619  1.4499 ?              ?         
1 1 1 21  3   10 o 10.174  1.3323 1.0968  0.2711  1.0968  0.2711  ?       ?       10.174  1.3323 ?       ?      ?              ?         
1 1 1 21  3   11 o 10.428  1.2015 1.4102  0.2181  0.5581  0.3331  2.0498  0.2886  6.8135  2.1723 14.042  1.0276 -7.228156      2.403098  
1 1 1 21  3   12 o 11.283  1.1073 0.0000  0.0000  ?       ?       1.3363  0.2499  ?       ?      11.283  1.1073 ?              ?         
1 1 1 21  3   13 o 16.255  0.9955 2.1445  0.2630  4.3405  0.6483  1.7117  0.2878  19.760  1.6404 12.750  1.1286 7.009043       1.991096  
1 1 1 21  4   0  o 9.2389  0.7817 0.8373  0.1419  1.0900  0.2241  0.6685  0.1832  10.365  1.0811 8.1124  1.1293 2.253014       1.563343  
1 1 1 21  4   1  o 24.214  0.9392 6.0374  0.4517  6.7822  0.6354  5.2764  0.6423  25.772  1.2327 22.657  1.4174 3.115568       1.878475  
1 1 1 21  4   2  o 16.570  0.6962 2.7537  0.2293  3.1149  0.3484  2.4778  0.3045  17.514  0.9946 15.626  0.9743 1.888696       1.392310  
1 1 1 21  4   3  o 4.8275  1.0153 0.2503  0.1080  0.1633  0.1730  0.3057  0.1381  4.3037  1.5589 5.3514  1.3014 -1.047793      2.030664  
1 1 1 21  4   4  o 15.101  0.6988 2.3159  0.2109  2.4235  0.3046  2.2169  0.2923  15.438  0.9867 14.764  0.9899 0.6736174      1.397645  
1 1 1 21  4   5  o 6.8410  1.1378 0.0000  0.0000  ?       ?       0.4821  0.1557  ?       ?      6.8410  1.1378 ?              ?         
1 1 1 21  4   6  o 14.821  1.7873 2.6386  0.5018  2.8972  0.6628  2.2913  0.7681  16.135  2.0539 13.507  2.9257 2.627832       3.574661  
1 1 1 21  4   7  o 9.7215  0.7879 0.9853  0.1493  0.9398  0.2359  1.0158  0.1929  9.4931  1.2424 9.9499  0.9693 -0.4567909     1.575784  
1 1 1 21  4   8  o 3.5755  1.6043 -0.0728 0.2385  -0.0728 0.2385  ?       ?       3.5755  1.6043 ?       ?      ?              ?         
1 1 1 21  4   9  o 16.548  1.1184 2.8530  0.3701  2.8530  0.3701  ?       ?       16.548  1.1184 ?       ?      ?              ?         
1 1 1 21  4   10 o 8.2430  1.1150 0.8926  0.1776  0.2891  0.2812  1.2932  0.2291  5.3299  1.9796 11.156  1.0268 -5.826165      2.230061  
1 1 1 21  4   11 o 9.3422  1.2242 0.0000  0.0000  ?       ?       0.9241  0.2287  ?       ?      9.3422  1.2242 ?              ?         
1 1 1 21  4   12 o 4.1189  1.1782 0.0306  0.1887  -0.8939 0.4094  0.2801  0.2127  3.1935  1.5916 5.0444  1.7376 -1.850983      2.356385  
1 1 1 21  5   0  o 7.7306  1.2167 0.6109  0.1881  0.6109  0.1881  ?       ?       7.7306  1.2167 ?       ?      ?              ?         
1 1 1 21  5   1  o 5.0061  1.0399 0.2208  0.1131  0.4232  0.1922  0.1133  0.1400  6.2657  1.5420 3.7466  1.3958 2.519039       2.079880  
1 1 1 21  5   2  o 10.445  0.9226 0.0000  0.0000  ?       ?       1.1061  0.1927  ?       ?      10.445  0.9226 ?              ?         
1 1 1 21  5   3  o 15.668  0.7121 2.4942  0.2228  2.3178  0.3069  2.6907  0.3240  15.081  1.0173 16.256  0.9965 -1.174015      1.424102  
1 1 1 21  5   4  o 12.973  1.0886 1.7318  0.2825  1.7318  0.2825  ?       ?       12.973  1.0886 ?       ?      ?              ?         
1 1 1 21  5   5  o 4.5175  1.0724 0.2124  0.1187  0.0857  0.2052  0.2762  0.1456  3.9947  1.6277 5.0403  1.3967 -1.045614      2.144789  
1 1 1 21  5   6  o 11.214  0.7625 1.3015  0.1669  0.9608  0.2298  1.6818  0.2428  9.6165  1.1949 12.812  0.9474 -3.195699      1.524909  
1 1 1 21  5   7  o 6.0771  2.7204 0.0000  0.0000  ?       ?       0.0400  0.6823  ?       ?      6.0771  2.7204 ?              ?         
1 1 1 21  5   8  o 4.6960  1.6095 -0.6677 0.4228  -0.7673 0.5127  -0.4558 0.7476  3.9734  1.9420 5.4186  2.5673 -1.445190      3.219060  
1 1 1 21  5   9  o 12.548  1.2572 1.6663  0.3155  1.6663  0.3155  ?       ?       12.548  1.2572 ?       ?      ?              ?         
1 1 1 21  5   10 f 7.0708  1.9820 0.5963  0.2915  0.5963  0.2915  ?       ?       7.0708  1.9820 ?       ?      ?              ?         
1 1 1 21  5   11 o 6.6688  1.1793 0.5979  0.1851  0.0831  0.3360  0.8220  0.2217  4.5962  1.9888 8.7415  1.2681 -4.145340      2.358677  
1 1 1 21  5   12 o 7.5936  1.1258 0.7792  0.2161  -0.0883 0.3468  1.3296  0.2763  4.1039  1.8753 11.083  1.2463 -6.979393      2.251631  
1 1 1 21  5   13 o 8.1295  1.2761 1.0515  0.2654  -0.2344 0.5322  1.4770  0.3062  4.6386  2.1858 11.620  1.3175 -6.981688      2.552114  
1 1 1 21  6   0  o 8.7249  1.1040 0.7763  0.1927  0.7763  0.1927  ?       ?       8.7249  1.1040 ?       ?      ?              ?         
1 1 1 21  6   1  o 18.256  0.7413 3.3911  0.2704  3.6031  0.3889  3.1928  0.3762  18.812  1.0337 17.700  1.0628 1.112583       1.482611  
1 1 1 21  6   2  o 13.868  0.6813 1.9590  0.1876  1.9740  0.2832  1.9472  0.2505  13.900  1.0185 13.836  0.9053 0.6379128E-01  1.362671  
1 1 1 21  6   3  f 12.750  0.7709 1.6908  0.1945  1.4732  0.2821  1.8879  0.2685  11.927  1.1827 13.572  0.9891 -1.645244      1.541837  
1 1 1 21  6   4  o 2.8377  0.9228 -0.1143 0.1212  -0.3805 0.2303  -0.0123 0.1426  2.7114  1.3207 2.9639  1.2891 -0.2525280     1.845517  
1 1 1 21  6   5  f 18.935  0.8747 3.6660  0.3268  3.3500  0.4226  4.1364  0.5156  17.974  1.1754 19.897  1.2957 -1.922449      1.749448  
1 1 1 21  6   7  o 10.780  0.8439 1.1568  0.1743  1.4348  0.3032  1.0196  0.2130  11.652  1.3012 9.9074  1.0750 1.744496       1.687831  
1 1 1 21  6   9  o 6.9269  1.8969 0.2156  0.2697  0.0525  0.2877  1.3949  0.7735  4.3050  1.8512 9.5487  3.3116 -5.243692      3.793857  
1 1 1 21  6   10 o 10.751  2.1691 1.7560  0.4789  1.7362  0.5835  1.7967  0.8382  11.309  2.6279 10.194  3.4517 1.115050       4.338165  
1 1 1 21  6   11 o 8.4650  1.3083 0.8434  0.2032  0.9280  0.3636  0.8050  0.2450  8.5322  2.1341 8.3978  1.5140 0.1344337      2.616569  
1 1 1 21  6   12 o 5.1721  1.9195 0.0000  0.0000  ?       ?       0.2969  0.2642  ?       ?      5.1721  1.9195 ?              ?         
1 1 1 21  7   0  o 16.285  0.7097 2.6640  0.2294  2.3186  0.3043  3.1192  0.3493  15.078  1.0090 17.492  0.9984 -2.414101      1.419429  
1 1 1 21  7   1  o 13.673  1.1857 1.9339  0.3242  1.9339  0.3242  ?       ?       13.673  1.1857 ?       ?      ?              ?         
1 1 1 21  7   2  o 11.490  1.1483 1.3665  0.2639  1.3665  0.2639  ?       ?       11.490  1.1483 ?       ?      ?              ?         
1 1 1 21  7   3  o 9.6506  1.1897 0.9698  0.2296  0.9698  0.2296  ?       ?       9.6506  1.1897 ?       ?      ?              ?         
1 1 1 21  7   4  f 15.181  0.9673 0.0000  0.0000  ?       ?       2.3638  0.2937  ?       ?      15.181  0.9673 ?              ?         
1 1 1 21  7   5  o 13.552  0.8271 1.8395  0.2099  2.1517  0.3801  1.7026  0.2517  14.258  1.3329 12.847  0.9797 1.410901       1.654174  
1 1 1 21  7   6  o 8.2247  1.1577 0.8817  0.1908  0.2689  0.3021  1.2884  0.2462  5.3270  2.0339 11.122  1.1066 -5.795309      2.315400  
1 1 1 21  7   7  o 10.096  1.0988 1.1683  0.2016  0.6743  0.2847  1.6652  0.2856  7.5864  1.8831 12.605  1.1329 -5.019046      2.197607  
1 1 1 21  7   8  o 3.3018  1.0550 -0.1544 0.1655  -0.5479 0.2789  0.0593  0.2055  2.7936  1.3777 3.8099  1.5981 -1.016236      2.109925  
1 1 1 21  7   9  o 5.5745  1.3904 0.3456  0.1828  0.3915  0.3296  0.3253  0.2197  5.8208  2.1472 5.3281  1.7670 0.4927349      2.780793  
1 1 1 21  7   11 o 4.6912  1.5765 -0.6099 0.4556  0.1690  0.5634  -2.0823 0.7746  5.5443  2.4772 3.8381  1.9506 1.706185       3.153028  
1 1 1 21  8   0  o 4.0297  1.6199 0.0981  0.1998  0.0981  0.1998  ?       ?       4.0297  1.6199 ?       ?      ?              ?         
1 1 1 21  8   1  o 8.5280  1.3624 1.0979  0.1908  0.2623  0.5234  1.2258  0.2048  6.1245  2.5586 10.931  0.9369 -4.806995      2.724702  
1 1 1 21  8   3  o 12.430  1.1757 1.6094  0.2923  1.6094  0.2923  ?       ?       12.430  1.1757 ?       ?      ?              ?         
1 1 1 21  8   4  o 20.703  0.8121 4.4428  0.3345  4.7982  0.5049  4.1647  0.4466  21.411  1.1791 19.994  1.1169 1.417889       1.624148  
1 1 1 21  8   5  o 5.3711  1.1780 0.2207  0.1518  0.5995  0.2612  0.0274  0.1866  7.2056  1.8128 3.5366  1.5047 3.669000       2.355972  
1 1 1 21  8   6  o 2.4131  1.1810 0.0000  0.0000  ?       ?       -0.3416 0.1913  ?       ?      2.4131  1.1810 ?              ?         
1 1 1 21  8   7  o 7.0055  1.2039 0.5975  0.1686  0.4098  0.2923  0.6911  0.2064  5.9597  2.0382 8.0513  1.2818 -2.091567      2.407760  
1 1 1 21  8   8  o 3.2176  1.5887 -0.6925 0.3738  -0.6925 0.3738  ?       ?       3.2176  1.5887 ?       ?      ?              ?         
1 1 1 21  8   9  o 4.4999  1.2436 0.1324  0.1950  -0.3949 0.3573  0.3562  0.2328  3.5163  1.6966 5.4835  1.8188 -1.967135      2.487261  
1 1 1 21  8   10 o 9.1868  2.1199 1.0728  0.3819  1.0728  0.3819  ?       ?       9.1868  2.1199 ?       ?      ?              ?         
1 1 1 21  9   0  o 4.6526  1.5853 -0.8729 0.4596  -0.3038 0.6103  -1.6184 0.6985  5.2212  2.4258 4.0841  2.0417 1.137106       3.170659  
1 1 1 21  9   1  o 19.132  1.2223 4.1325  0.4268  3.5006  0.7371  4.4512  0.5234  17.638  2.0895 20.627  1.2688 -2.989012      2.444553  
1 1 1 21  9   2  o 18.021  0.8059 3.3898  0.2901  3.4669  0.4038  3.3075  0.4171  18.254  1.1060 17.787  1.1726 0.4672699      1.611887  
1 1 1 21  9   3  o 21.165  0.8308 4.6652  0.3507  4.4048  0.4742  4.9795  0.5209  20.532  1.1548 21.797  1.1948 -1.265322      1.661656  
1 1 1 21  9   4  o 2.4946  1.2053 0.0000  0.0000  ?       ?       -0.2640 0.1822  ?       ?      2.4946  1.2053 ?              ?         
1 1 1 21  9   5  o 4.8081  1.2696 0.2134  0.1578  0.2765  0.2675  0.1797  0.1955  5.2138  1.9320 4.4024  1.6475 0.8113513      2.539120  
1 1 1 21  9   6  o 13.172  1.2731 1.8575  0.3354  1.8575  0.3354  ?       ?       13.172  1.2731 ?       ?      ?              ?         
1 1 1 21  9   7  o 13.503  0.9046 1.8829  0.2377  2.2321  0.3948  1.6844  0.2976  14.388  1.3720 12.619  1.1793 1.768755       1.809180  
1 1 1 21  9   8  f 5.6044  1.7279 0.0000  0.0000  ?       ?       0.3737  0.2128  ?       ?      5.6044  1.7279 ?              ?         
1 1 1 21  9   9  o 11.790  1.2300 0.0000  0.0000  ?       ?       1.5041  0.2900  ?       ?      11.790  1.2300 ?              ?         
1 1 1 21  10  0  o 17.246  0.8944 3.0308  0.3012  2.2630  0.3924  4.1319  0.4700  14.616  1.3424 19.875  1.1823 -5.258802      1.788821  
1 1 1 21  10  1  f 13.912  1.1765 2.0253  0.3274  2.0253  0.3274  ?       ?       13.912  1.1765 ?       ?      ?              ?         
1 1 1 21  10  3  o 9.9385  1.6641 1.0015  0.4978  2.7269  0.7071  -0.6941 0.7010  15.015  2.3549 4.8624  2.3518 10.15222       3.328154  
1 1 1 21  10  4  o 7.5404  1.9351 0.6081  0.4300  1.2997  0.6247  -0.0147 0.5927  9.5915  2.9612 5.4894  2.4919 4.102147       3.870158  
1 1 1 21  10  5  o 4.9507  1.9700 0.2259  0.2918  0.2259  0.2918  ?       ?       4.9507  1.9700 ?       ?      ?              ?         
1 1 1 21  10  6  o 4.1158  1.2538 0.0155  0.1759  0.1800  0.3130  -0.0605 0.2127  4.8782  2.0025 3.3534  1.5093 1.524858       2.507605  
1 1 1 21  10  7  o 4.5273  1.9593 0.0899  0.3262  0.0899  0.3262  ?       ?       4.5273  1.9593 ?       ?      ?              ?         
1 1 1 21  11  1  o 4.0804  1.6469 0.0000  0.0000  ?       ?       0.1101  0.2077  ?       ?      4.0804  1.6469 ?              ?         
1 1 1 21  11  2  o 10.215  1.3024 1.1119  0.2661  1.1119  0.2661  ?       ?       10.215  1.3024 ?       ?      ?              ?         
1 1 1 21  11  4  o 6.6702  1.0995 0.3214  0.1603  1.0418  0.3073  0.0520  0.1879  9.7060  1.5829 3.6343  1.5264 6.071682       2.199000  
1 1 1 21  11  5  o 3.5533  1.1570 -0.1054 0.1819  -0.1151 0.3107  -0.1004 0.2243  3.8278  1.7599 3.2788  1.5023 0.5490308      2.313902  
1 1 1 21  11  6  o 3.9301  1.6960 0.0000  0.0000  ?       ?       0.0469  0.2432  ?       ?      3.9301  1.6960 ?              ?         
1 1 1 21  12  0  o 9.9354  0.9119 1.0551  0.1776  1.0250  0.2771  1.0760  0.2314  9.7504  1.4211 10.120  1.1432 -0.3700209     1.823893  
1 1 1 21  12  1  o 4.5281  2.2437 0.0000  0.0000  ?       ?       -1.1682 0.7622  ?       ?      4.5281  2.2437 ?              ?         
1 1 1 21  12  2  o 5.1471  1.3287 0.2830  0.1887  0.0493  0.3322  0.3944  0.2293  4.4892  1.9602 5.8050  1.7944 -1.315792      2.657463  
1 1 1 21  12  3  o 3.6598  1.1657 -0.0781 0.1863  -0.3772 0.3273  0.0653  0.2265  3.3886  1.6321 3.9309  1.6646 -0.5423441     2.331300  
1 1 1 21  12  4  o 2.3411  1.1683 0.0000  0.0000  ?       ?       -0.5409 0.2240  ?       ?      2.3411  1.1683 ?              ?         
1 1 1 21  13  1  o 2.9301  1.4425 -0.5117 0.2934  -0.5117 0.2934  ?       ?       2.9301  1.4425 ?       ?      ?              ?         
1 1 1 21  13  2  o 7.2212  1.1086 0.3989  0.1843  1.3227  0.3360  0.0016  0.2203  10.837  1.5503 3.6057  1.5852 7.230826       2.217242  
1 1 1 21  13  3  o 12.145  0.9686 1.6089  0.2321  1.7162  0.3629  1.5346  0.3018  12.406  1.4627 11.884  1.2700 0.5227242      1.937118  
1 1 1 21  14  0  o 8.0103  1.2243 0.7771  0.1904  0.6419  0.3018  0.8664  0.2453  7.1432  2.0216 8.8774  1.3816 -1.734191      2.448598  
1 1 1 22  -28 0  o 16.744  1.4351 0.0000  0.0000  ?       ?       3.1031  0.4806  ?       ?      16.744  1.4351 ?              ?         
1 1 1 22  -28 1  o 12.111  2.9743 3.4627  0.9085  3.6120  1.6128  3.3933  1.0996  10.840  4.5073 13.382  3.8822 -2.541969      5.948699  
1 1 1 22  -28 2  o 11.303  3.7203 0.0000  0.0000  ?       ?       2.4486  0.9738  ?       ?      11.303  3.7203 ?              ?         
1 1 1 22  -28 4  o 10.191  1.6976 0.0000  0.0000  ?       ?       1.1978  0.3460  ?       ?      10.191  1.6976 ?              ?         
1 1 1 22  -27 0  o 12.202  1.5030 0.0000  0.0000  ?       ?       1.6280  0.3668  ?       ?      12.202  1.5030 ?              ?         
1 1 1 22  -27 1  o 18.615  1.3255 4.0585  0.4528  3.6430  0.7820  4.2681  0.5554  17.355  2.2531 19.874  1.3972 -2.519245      2.651099  
1 1 1 22  -27 2  o 13.180  1.5219 1.3583  0.3137  3.7381  0.8120  0.9408  0.3401  17.476  2.3232 8.8833  1.9666 8.592727       3.043826  
1 1 1 22  -27 5  o 10.590  1.5935 1.5987  0.3012  1.1072  0.5794  1.7806  0.3525  8.4695  2.8696 12.711  1.3866 -4.241677      3.187049  
1 1 1 22  -27 6  o 11.041  1.6770 0.0000  0.0000  ?       ?       1.4006  0.3703  ?       ?      11.041  1.6770 ?              ?         
1 1 1 22  -27 7  o 6.2864  2.6220 0.4601  0.5484  0.4601  0.5484  ?       ?       6.2864  2.6220 ?       ?      ?              ?         
1 1 1 22  -27 8  o 8.2158  2.8261 1.0355  0.5624  1.0355  0.5624  ?       ?       8.2158  2.8261 ?       ?      ?              ?         
1 1 1 22  -26 0  o 11.718  1.5989 0.0000  0.0000  ?       ?       1.5130  0.3747  ?       ?      11.718  1.5989 ?              ?         
1 1 1 22  -26 1  o 4.5657  2.2526 -1.1206 0.7478  -1.1206 0.7478  ?       ?       4.5657  2.2526 ?       ?      ?              ?         
1 1 1 22  -26 2  o 10.779  1.5804 0.0000  0.0000  ?       ?       1.2813  0.3407  ?       ?      10.779  1.5804 ?              ?         
1 1 1 22  -26 3  f 4.3678  1.5000 -0.3964 0.2828  -0.0597 0.6737  -0.4684 0.3116  5.5933  2.5795 3.1424  1.5316 2.450840       2.999989  
1 1 1 22  -26 4  f 11.794  1.9984 2.5341  0.4273  1.0819  1.4716  2.6678  0.4466  7.9846  3.7318 15.604  1.4309 -7.619366      3.996757  
1 1 1 22  -26 5  o 7.4629  1.7980 0.6414  0.2762  1.0574  0.6014  0.5303  0.3109  8.3922  2.9190 6.5337  2.1000 1.858505       3.595977  
1 1 1 22  -26 6  o 6.7851  2.1464 0.0000  0.0000  ?       ?       0.5656  0.3257  ?       ?      6.7851  2.1464 ?              ?         
1 1 1 22  -26 8  o 5.3350  2.6999 -2.3590 1.4377  -2.3590 1.4377  ?       ?       5.3350  2.6999 ?       ?      ?              ?         
1 1 1 22  -26 9  o 7.6872  3.2605 0.0000  0.0000  ?       ?       0.9948  0.8713  ?       ?      7.6872  3.2605 ?              ?         
1 1 1 22  -25 0  o 6.2394  2.8085 0.1200  0.7364  0.1200  0.7364  ?       ?       6.2394  2.8085 ?       ?      ?              ?         
1 1 1 22  -25 1  o 7.5220  1.8854 0.5998  0.2926  1.0158  0.6862  0.5073  0.3235  8.4979  3.1017 6.5461  2.1443 1.951791       3.770703  
1 1 1 22  -25 2  o 9.3848  1.6400 1.3222  0.3384  0.3449  0.7030  1.6169  0.3861  6.6156  2.8698 12.154  1.5885 -5.538376      3.280094  
1 1 1 22  -25 4  o 13.762  4.2822 3.4974  1.3030  3.4974  1.3030  ?       ?       13.762  4.2822 ?       ?      ?              ?         
1 1 1 22  -25 5  o 9.3201  1.7377 0.0000  0.0000  ?       ?       0.9908  0.3118  ?       ?      9.3201  1.7377 ?              ?         
1 1 1 22  -25 6  o 11.459  2.8839 2.1467  0.7837  3.8427  1.4458  1.4409  0.9326  13.620  4.5330 9.2976  3.5665 4.322365       5.767877  
1 1 1 22  -25 7  o 12.027  2.2208 1.6731  0.5157  0.9601  0.5938  3.8637  1.0408  8.1240  2.8930 15.930  3.3703 -7.805738      4.441646  
1 1 1 22  -25 8  o 4.1315  1.3305 -0.1201 0.2525  -0.8728 0.5252  0.1062  0.2880  3.8135  1.8830 4.4496  1.8802 -0.6361003     2.660961  
1 1 1 22  -25 9  o 11.238  1.4689 1.5715  0.2903  1.3179  0.5195  1.6866  0.3500  9.9909  2.5819 12.485  1.4016 -2.493835      2.937812  
1 1 1 22  -25 10 o 7.7524  1.8283 0.0000  0.0000  ?       ?       0.7288  0.2792  ?       ?      7.7524  1.8283 ?              ?         
1 1 1 22  -25 11 o 4.7284  1.4749 -0.0064 0.2351  0.3723  0.4780  -0.1272 0.2700  5.9180  2.4569 3.5388  1.6324 2.379178       2.949773  
1 1 1 22  -24 0  o 16.940  2.3300 3.3920  0.7894  3.3920  0.7894  ?       ?       16.940  2.3300 ?       ?      ?              ?         
1 1 1 22  -24 1  f 13.526  1.7213 2.5746  0.3727  1.4949  0.7238  2.9641  0.4347  10.302  3.1888 16.751  1.2976 -6.448583      3.442696  
1 1 1 22  -24 2  o 12.089  1.7385 1.8134  0.3420  1.7012  0.7300  1.8449  0.3872  11.065  3.1479 13.112  1.4763 -2.047062      3.476933  
1 1 1 22  -24 3  o 11.854  2.2547 1.6419  0.3419  2.4793  1.3013  1.5798  0.3544  11.570  4.2665 12.138  1.4598 -0.5680342     4.509364  
1 1 1 22  -24 4  o 8.0595  3.3707 0.0000  0.0000  ?       ?       0.8229  0.9101  ?       ?      8.0595  3.3707 ?              ?         
1 1 1 22  -24 5  o 8.3699  2.0347 0.0000  0.0000  ?       ?       0.8327  0.3378  ?       ?      8.3699  2.0347 ?              ?         
1 1 1 22  -24 6  o 6.4709  1.5427 0.5309  0.2646  -0.2216 0.6144  0.7022  0.2932  5.2114  2.4262 7.7303  1.9060 -2.518937      3.085387  
1 1 1 22  -24 7  o 9.7397  1.6382 0.7521  0.2703  2.2314  0.6539  0.4473  0.2968  13.283  2.5526 6.1969  2.0540 7.085722       3.276388  
1 1 1 22  -24 8  o 2.6320  1.3173 0.0000  0.0000  ?       ?       -0.7854 0.2996  ?       ?      2.6320  1.3173 ?              ?         
1 1 1 22  -24 9  o 10.135  1.4746 0.7907  0.2621  2.4849  0.6141  0.4135  0.2898  14.349  2.1399 5.9209  2.0295 8.428548       2.949215  
1 1 1 22  -24 11 o 4.1739  2.0033 -0.4370 0.4824  -0.4370 0.4824  ?       ?       4.1739  2.0033 ?       ?      ?              ?         
1 1 1 22  -24 13 o 5.7741  1.8396 0.0000  0.0000  ?       ?       0.4031  0.2389  ?       ?      5.7741  1.8396 ?              ?         
1 1 1 22  -23 0  f 11.725  1.4553 0.0000  0.0000  ?       ?       1.4570  0.3413  ?       ?      11.725  1.4553 ?              ?         
1 1 1 22  -23 1  o 6.6093  3.1956 -0.9092 1.2892  -0.9092 1.2892  ?       ?       6.6093  3.1956 ?       ?      ?              ?         
1 1 1 22  -23 2  o 19.116  2.5337 5.1470  0.9037  4.6834  1.4619  5.4337  1.1497  17.174  4.2692 21.058  2.7298 -3.883633      5.067307  
1 1 1 22  -23 3  o 9.8414  1.7931 1.0234  0.2880  1.5600  0.6973  0.9130  0.3163  10.717  3.0858 8.9659  1.8271 1.751016       3.586166  
1 1 1 22  -23 4  o 8.3599  1.3905 1.0457  0.3132  -0.6816 0.6824  1.5066  0.3525  4.8729  2.3495 11.847  1.4878 -6.973974      2.780978  
1 1 1 22  -23 5  o 7.8231  2.9780 0.7693  0.6462  0.7693  0.6462  ?       ?       7.8231  2.9780 ?       ?      ?              ?         
1 1 1 22  -23 6  o 4.9152  1.5895 -0.2157 0.2828  0.3022  0.6100  -0.3575 0.3192  6.3891  2.7196 3.4413  1.6463 2.947806       3.179088  
1 1 1 22  -23 7  o 8.2432  1.8740 0.7653  0.2972  1.1303  0.6746  0.6774  0.3311  8.9725  3.0945 7.5139  2.1145 1.458622       3.747900  
1 1 1 22  -23 8  o 4.3530  1.3935 -0.0411 0.2402  -0.4228 0.5138  0.0657  0.2717  4.4343  2.1136 4.2717  1.8166 0.1626177      2.786981  
1 1 1 22  -23 10 o 6.7883  2.5882 0.5564  0.4887  0.5564  0.4887  ?       ?       6.7883  2.5882 ?       ?      ?              ?         
1 1 1 22  -23 11 o 3.0286  1.4659 0.0000  0.0000  ?       ?       -0.3695 0.2742  ?       ?      3.0286  1.4659 ?              ?         
1 1 1 22  -23 12 o 10.916  1.3799 0.0000  0.0000  ?       ?       1.2885  0.3012  ?       ?      10.916  1.3799 ?              ?         
1 1 1 22  -23 14 o 5.2470  1.7320 -0.3480 0.3444  -0.6306 0.3852  0.7776  0.7688  3.3242  1.6373 7.1698  3.0525 -3.845561      3.463911  
1 1 1 22  -22 0  o 11.067  2.6909 1.9504  0.7618  1.3699  1.2779  2.2703  0.9488  9.6019  4.0037 12.533  3.5964 -2.931090      5.381741  
1 1 1 22  -22 1  o 8.2229  1.8450 0.7697  0.2820  0.8820  0.7164  0.7492  0.3068  8.3627  3.1493 8.0831  1.9229 0.2796679      3.689958  
1 1 1 22  -22 2  o 6.7947  2.9402 0.2762  0.7346  0.2762  0.7346  ?       ?       6.7947  2.9402 ?       ?      ?              ?         
1 1 1 22  -22 4  o 8.1082  1.5865 0.9008  0.2997  -0.0930 0.7116  1.1150  0.3304  6.0109  2.7291 10.205  1.6186 -4.194557      3.173013  
1 1 1 22  -22 5  o 4.5376  1.5479 -0.3413 0.2953  -0.4324 0.7451  -0.3243 0.3216  5.5261  2.5987 3.5491  1.6826 1.976949       3.095889  
1 1 1 22  -22 6  o 3.3465  1.6081 0.0000  0.0000  ?       ?       -0.3877 0.3131  ?       ?      3.3465  1.6081 ?              ?         
1 1 1 22  -22 7  o 7.1115  2.8394 0.5557  0.6081  0.5557  0.6081  ?       ?       7.1115  2.8394 ?       ?      ?              ?         
1 1 1 22  -22 8  o 20.451  1.3221 0.0000  0.0000  ?       ?       4.4307  0.5408  ?       ?      20.451  1.3221 ?              ?         
1 1 1 22  -22 9  o 24.090  1.3507 0.0000  0.0000  ?       ?       6.1889  0.6508  ?       ?      24.090  1.3507 ?              ?         
1 1 1 22  -22 10 o 3.5256  1.7579 -1.0959 0.5017  -1.0959 0.5017  ?       ?       3.5256  1.7579 ?       ?      ?              ?         
1 1 1 22  -22 11 o 9.5011  2.0234 0.1393  0.2605  3.6257  1.1077  -0.0648 0.2680  15.228  3.6740 3.7738  1.6968 11.45451       4.046839  
1 1 1 22  -22 12 o 4.9860  1.6832 -0.4340 0.3967  -0.7006 0.4663  0.2644  0.7547  3.7101  1.8240 6.2619  2.8295 -2.551812      3.366482  
1 1 1 22  -22 14 o 4.2196  1.6756 0.0000  0.0000  ?       ?       0.1502  0.2107  ?       ?      4.2196  1.6756 ?              ?         
1 1 1 22  -22 15 o 10.220  1.1402 1.0113  0.2013  1.6047  0.4374  0.8520  0.2267  11.596  1.8861 8.8439  1.2817 2.752368       2.280410  
1 1 1 22  -21 0  o 18.772  1.2979 0.0000  0.0000  ?       ?       3.6727  0.4873  ?       ?      18.772  1.2979 ?              ?         
1 1 1 22  -21 1  o 9.4202  1.7471 0.0000  0.0000  ?       ?       0.9801  0.3168  ?       ?      9.4202  1.7471 ?              ?         
1 1 1 22  -21 2  o 16.373  1.3302 0.0000  0.0000  ?       ?       2.8037  0.4356  ?       ?      16.373  1.3302 ?              ?         
1 1 1 22  -21 3  o 8.5828  1.7593 0.9837  0.3115  0.2254  0.8528  1.1005  0.3347  7.0431  3.1061 10.123  1.6530 -3.079397      3.518600  
1 1 1 22  -21 4  f 4.8393  1.3817 0.0360  0.2631  -2.0918 0.7033  0.3822  0.2837  3.7550  1.8985 5.9236  2.0081 -2.168592      2.763407  
1 1 1 22  -21 5  o 4.2002  1.3961 -0.2057 0.2614  -1.1952 0.6770  -0.0323 0.2834  4.3440  2.1432 4.0563  1.7896 0.2877088      2.792145  
1 1 1 22  -21 6  o 11.203  1.6400 1.5379  0.3057  1.2880  0.6346  1.6133  0.3488  10.029  2.9619 12.378  1.4090 -2.348981      3.279925  
1 1 1 22  -21 7  o 15.680  1.8195 2.7835  0.5415  2.3179  0.6675  3.6797  0.9262  13.896  2.4922 17.465  2.6515 -3.569289      3.638938  
1 1 1 22  -21 8  o 13.033  1.5242 2.2273  0.3301  1.3612  0.5816  2.6390  0.4010  10.235  2.7728 15.832  1.2665 -5.596798      3.048306  
1 1 1 22  -21 9  o 9.2869  1.5308 1.1392  0.2562  0.7380  0.5388  1.2564  0.2912  7.6862  2.7540 10.887  1.3375 -3.201213      3.061599  
1 1 1 22  -21 10 o 12.321  2.4208 1.6794  0.6385  4.3897  1.2344  0.6894  0.7460  17.063  3.7204 7.5794  3.0983 9.483105       4.841546  
1 1 1 22  -21 11 o 9.6551  1.4390 1.3107  0.2589  0.5994  0.4810  1.6009  0.3072  7.0156  2.5926 12.295  1.2493 -5.279115      2.877903  
1 1 1 22  -21 12 o 4.2558  1.2958 0.0061  0.2171  -0.5928 0.4347  0.2051  0.2505  3.7424  1.8210 4.7692  1.8441 -1.026831      2.591673  
1 1 1 22  -21 13 o 3.5413  1.1472 -0.2306 0.2105  -1.0861 0.4081  0.0794  0.2457  2.9796  1.5010 4.1031  1.7353 -1.123490      2.294420  
1 1 1 22  -21 14 o 7.1019  1.3903 0.3525  0.2006  1.2707  0.4325  0.1008  0.2265  10.098  2.2027 4.1061  1.6970 5.991617       2.780593  
1 1 1 22  -21 15 o 5.1483  2.1174 0.2369  0.3506  0.2369  0.3506  ?       ?       5.1483  2.1174 ?       ?      ?              ?         
1 1 1 22  -20 0  o 9.8173  1.7649 0.5851  0.2675  2.2162  0.7699  0.3611  0.2853  13.699  2.8990 5.9352  2.0137 7.764233       3.529709  
1 1 1 22  -20 1  o 8.4576  1.9372 0.8182  0.3060  0.5087  0.9101  0.8576  0.3249  8.1005  3.3782 8.8147  1.8972 -0.7141867     3.874460  
1 1 1 22  -20 2  o 13.471  2.8676 2.1762  0.7496  2.1762  0.7496  ?       ?       13.471  2.8676 ?       ?      ?              ?         
1 1 1 22  -20 3  o 3.0421  1.4710 0.0000  0.0000  ?       ?       -0.4053 0.2734  ?       ?      3.0421  1.4710 ?              ?         
1 1 1 22  -20 4  o 7.8708  1.8402 0.0000  0.0000  ?       ?       0.6957  0.2848  ?       ?      7.8708  1.8402 ?              ?         
1 1 1 22  -20 5  o 5.4285  2.4998 -0.2433 0.6297  -0.2433 0.6297  ?       ?       5.4285  2.4998 ?       ?      ?              ?         
1 1 1 22  -20 6  o 6.5151  1.4520 0.5206  0.2650  -0.6149 0.6139  0.7806  0.2938  4.7219  2.2648 8.3083  1.8178 -3.586415      2.904083  
1 1 1 22  -20 7  f 12.265  1.7781 2.0444  0.5158  3.4787  0.6879  0.2027  0.7795  17.747  1.9382 6.7826  2.9817 10.96437       3.556271  
1 1 1 22  -20 8  o 8.4402  3.5967 0.7597  1.0690  0.7597  1.0690  ?       ?       8.4402  3.5967 ?       ?      ?              ?         
1 1 1 22  -20 9  o 15.008  1.7113 2.5368  0.4939  2.1830  0.6061  3.2360  0.8520  13.736  2.2064 16.280  2.6165 -2.544961      3.422620  
1 1 1 22  -20 10 o 9.3999  1.1066 1.2772  0.3002  -1.0604 0.5300  2.3809  0.3642  3.7340  1.8541 15.066  1.2087 -11.33177      2.213248  
1 1 1 22  -20 11 o 11.727  1.3406 1.5714  0.2673  1.5443  0.5120  1.5815  0.3134  11.231  2.3547 12.222  1.2821 -0.9901838     2.681175  
1 1 1 22  -20 12 o 3.0186  1.4684 0.0000  0.0000  ?       ?       -0.4290 0.2823  ?       ?      3.0186  1.4684 ?              ?         
1 1 1 22  -20 13 o 4.4798  2.0530 -0.1350 0.4191  -0.1350 0.4191  ?       ?       4.4798  2.0530 ?       ?      ?              ?         
1 1 1 22  -20 14 o 2.7975  0.9747 -0.4932 0.1913  -1.0562 0.3674  -0.2837 0.2241  2.7791  1.4017 2.8159  1.3549 -0.3678060E-01 1.949478  
1 1 1 22  -20 15 o 8.4689  2.0284 0.8959  0.3396  0.8959  0.3396  ?       ?       8.4689  2.0284 ?       ?      ?              ?         
1 1 1 22  -20 16 o 7.8509  1.8801 0.5073  0.1791  1.6604  0.8528  0.4541  0.1832  9.4258  3.4559 6.2760  1.4817 3.149796       3.760186  
1 1 1 22  -19 0  o 5.5329  1.7070 0.1376  0.2655  -1.2465 0.9915  0.2445  0.2756  5.7771  2.7948 5.2886  1.9608 0.4884295      3.414017  
1 1 1 22  -19 1  o 18.051  1.1952 0.0000  0.0000  ?       ?       3.3337  0.4315  ?       ?      18.051  1.1952 ?              ?         
1 1 1 22  -19 2  o 7.8231  1.8490 0.0000  0.0000  ?       ?       0.6701  0.2851  ?       ?      7.8231  1.8490 ?              ?         
1 1 1 22  -19 3  o 17.501  2.1892 3.3149  0.7663  3.3149  0.7663  ?       ?       17.501  2.1892 ?       ?      ?              ?         
1 1 1 22  -19 4  o 5.6649  1.9794 0.0000  0.0000  ?       ?       0.3197  0.2768  ?       ?      5.6649  1.9794 ?              ?         
1 1 1 22  -19 5  o 6.0253  1.7953 0.1131  0.2882  0.5384  0.6911  0.0235  0.3170  7.5422  3.0208 4.5084  1.9410 3.033834       3.590643  
1 1 1 22  -19 6  o 12.278  1.7755 0.4222  0.2661  4.7382  1.1739  0.1883  0.2732  19.649  2.9871 4.9076  1.9200 14.74180       3.550912  
1 1 1 22  -19 7  o 13.959  2.3562 2.6148  0.6374  2.5914  1.0295  2.6293  0.8116  13.431  3.7114 14.487  2.9037 -1.056059      4.712362  
1 1 1 22  -19 8  o 8.5668  2.8650 0.9274  0.5775  0.9274  0.5775  ?       ?       8.5668  2.8650 ?       ?      ?              ?         
1 1 1 22  -19 10 o 7.9866  2.7992 0.8077  0.5539  0.8077  0.5539  ?       ?       7.9866  2.7992 ?       ?      ?              ?         
1 1 1 22  -19 11 o 5.6426  1.4921 0.3269  0.2413  -0.2993 0.5493  0.4766  0.2686  4.8570  2.2734 6.4281  1.9331 -1.571155      2.984196  
1 1 1 22  -19 12 o 7.4395  1.7069 0.0000  0.0000  ?       ?       0.6321  0.2487  ?       ?      7.4395  1.7069 ?              ?         
1 1 1 22  -19 13 o 15.131  0.9640 1.8145  0.2493  4.0558  0.5588  1.2575  0.2786  19.384  1.4414 10.878  1.2805 8.505672       1.927989  
1 1 1 22  -19 14 o 4.8784  1.3376 0.2299  0.1790  0.0861  0.3601  0.2771  0.2063  4.7423  2.0554 5.0145  1.7124 -0.2722058     2.675253  
1 1 1 22  -19 15 o 4.0276  2.0361 -2.0517 0.7921  -2.0517 0.7921  ?       ?       4.0276  2.0361 ?       ?      ?              ?         
1 1 1 22  -19 16 o 6.4858  2.8814 0.4480  0.7522  0.4480  0.7522  ?       ?       6.4858  2.8814 ?       ?      ?              ?         
1 1 1 22  -18 0  o 18.856  2.2103 3.8205  0.8336  3.8205  0.8336  ?       ?       18.856  2.2103 ?       ?      ?              ?         
1 1 1 22  -18 2  o 13.466  1.5890 2.0389  0.3167  1.8938  0.7294  2.0726  0.3516  12.709  2.9278 14.223  1.2359 -1.513957      3.177940  
1 1 1 22  -18 3  o 11.976  1.4236 2.3485  0.3723  -0.4608 0.6979  3.4660  0.4402  5.5475  2.5840 18.405  1.1959 -12.85778      2.847259  
1 1 1 22  -18 4  o 11.438  1.6538 1.4892  0.2927  1.3702  0.6774  1.5166  0.3246  10.737  3.0254 12.140  1.3370 -1.402716      3.307616  
1 1 1 22  -18 5  o 12.107  3.8425 1.9121  1.0432  1.9121  1.0432  ?       ?       12.107  3.8425 ?       ?      ?              ?         
1 1 1 22  -18 6  o 4.7979  1.6221 -0.8314 0.4570  -0.2831 0.6306  -1.4377 0.6632  5.4584  2.5086 4.1373  2.0570 1.321073       3.244119  
1 1 1 22  -18 7  f 16.540  1.5683 2.9162  0.5033  2.4428  0.6258  3.7838  0.8471  14.822  2.1110 18.258  2.3199 -3.435424      3.136570  
1 1 1 22  -18 8  o 8.1812  1.7297 0.0000  0.0000  ?       ?       0.7466  0.2743  ?       ?      8.1812  1.7297 ?              ?         
1 1 1 22  -18 9  o 11.255  1.3582 0.8570  0.2536  2.9582  0.6063  0.4114  0.2792  16.418  1.8466 6.0919  1.9921 10.32580       2.716377  
1 1 1 22  -18 10 o 8.8522  1.7813 0.5197  0.2563  1.8927  0.7163  0.3182  0.2744  12.146  2.9696 5.5584  1.9680 6.587579       3.562545  
1 1 1 22  -18 11 o 10.979  2.2977 1.4489  0.4882  1.4489  0.4882  ?       ?       10.979  2.2977 ?       ?      ?              ?         
1 1 1 22  -18 12 o 10.373  2.3120 1.3049  0.4672  1.3049  0.4672  ?       ?       10.373  2.3120 ?       ?      ?              ?         
1 1 1 22  -18 13 o 3.3074  1.1231 -0.2951 0.1980  -0.5497 0.3847  -0.2034 0.2309  3.5231  1.7140 3.0916  1.4519 0.4314950      2.246296  
1 1 1 22  -18 14 o 4.6561  2.2896 -0.9907 0.7355  -0.9907 0.7355  ?       ?       4.6561  2.2896 ?       ?      ?              ?         
1 1 1 22  -18 15 o 2.5938  1.2482 0.0000  0.0000  ?       ?       -0.2472 0.1904  ?       ?      2.5938  1.2482 ?              ?         
1 1 1 22  -18 16 o 6.9017  1.3796 0.6984  0.1869  -0.1705 0.6979  0.7655  0.1940  5.3339  2.5103 8.4694  1.1450 -3.135577      2.759136  
1 1 1 22  -17 0  o 17.933  1.7287 4.2548  0.4861  1.4462  0.7534  6.2582  0.6363  11.116  3.2096 24.751  1.2854 -13.63536      3.457466  
1 1 1 22  -17 1  o 14.300  1.2832 1.5191  0.2930  3.3946  0.7487  1.1800  0.3183  17.898  2.0915 10.703  1.4872 7.195570       2.566389  
1 1 1 22  -17 2  f 13.074  2.8569 1.9684  0.7264  1.9684  0.7264  ?       ?       13.074  2.8569 ?       ?      ?              ?         
1 1 1 22  -17 3  o 18.115  1.6383 4.1563  0.4774  1.9444  0.7589  5.6040  0.6140  12.866  3.0015 23.364  1.3141 -10.49766      3.276566  
1 1 1 22  -17 4  o 12.185  2.3105 1.9594  0.6322  0.8576  1.0480  2.5898  0.7927  9.3183  3.7251 15.051  2.7345 -5.732395      4.620985  
1 1 1 22  -17 5  o 15.221  1.1978 0.0000  0.0000  ?       ?       2.3705  0.3646  ?       ?      15.221  1.1978 ?              ?         
1 1 1 22  -17 6  o 16.067  1.1693 0.0000  0.0000  ?       ?       2.6413  0.3757  ?       ?      16.067  1.1693 ?              ?         
1 1 1 22  -17 7  o 15.515  2.4901 0.0000  0.0000  ?       ?       2.7124  0.7727  ?       ?      15.515  2.4901 ?              ?         
1 1 1 22  -17 8  o 7.5546  1.2778 0.8225  0.2866  -1.9944 0.7957  1.2424  0.3072  4.2329  2.1298 10.876  1.4124 -6.643428      2.555568  
1 1 1 22  -17 9  o 8.9854  1.4160 1.1868  0.2570  0.2146  0.5302  1.4853  0.2938  6.0349  2.5506 11.936  1.2307 -5.900950      2.832037  
1 1 1 22  -17 10 o 8.3464  1.7453 0.0000  0.0000  ?       ?       0.7777  0.2819  ?       ?      8.3464  1.7453 ?              ?         
1 1 1 22  -17 13 f 7.4229  3.0137 0.6491  0.7010  0.6491  0.7010  ?       ?       7.4229  3.0137 ?       ?      ?              ?         
1 1 1 22  -17 14 o 8.0622  1.3409 0.0000  0.0000  ?       ?       0.6946  0.2162  ?       ?      8.0622  1.3409 ?              ?         
1 1 1 22  -17 15 o 5.0161  1.6118 0.0000  0.0000  ?       ?       0.2824  0.1831  ?       ?      5.0161  1.6118 ?              ?         
1 1 1 22  -17 16 o 11.019  2.5555 1.5853  0.5527  1.5853  0.5527  ?       ?       11.019  2.5555 ?       ?      ?              ?         
1 1 1 22  -16 0  o 22.298  1.1348 5.0752  0.4666  5.2232  0.8457  5.0104  0.5595  22.409  1.8870 22.186  1.2610 0.2231541      2.269533  
1 1 1 22  -16 1  o 4.5653  1.8806 0.0000  0.0000  ?       ?       0.0813  0.2770  ?       ?      4.5653  1.8806 ?              ?         
1 1 1 22  -16 2  o 23.239  1.4596 5.0123  0.4978  6.7843  1.3175  4.7172  0.5376  24.971  2.6381 21.508  1.2499 3.462902       2.919180  
1 1 1 22  -16 3  o 13.659  2.3945 2.0979  0.6141  2.6471  1.1085  1.8548  0.7376  14.650  3.7637 12.668  2.9613 1.982714       4.789057  
1 1 1 22  -16 4  o 6.5940  2.8628 0.0603  0.7007  0.0603  0.7007  ?       ?       6.5940  2.8628 ?       ?      ?              ?         
1 1 1 22  -16 5  o 18.879  1.1873 0.0000  0.0000  ?       ?       3.6445  0.4483  ?       ?      18.879  1.1873 ?              ?         
1 1 1 22  -16 6  o 4.0445  1.7553 0.0000  0.0000  ?       ?       -0.0173 0.2633  ?       ?      4.0445  1.7553 ?              ?         
1 1 1 22  -16 7  o 20.192  2.4134 4.4833  0.9746  4.4833  0.9746  ?       ?       20.192  2.4134 ?       ?      ?              ?         
1 1 1 22  -16 8  o 18.896  1.1276 0.0000  0.0000  ?       ?       3.6689  0.4262  ?       ?      18.896  1.1276 ?              ?         
1 1 1 22  -16 9  o 15.704  1.9175 2.6989  0.6022  2.6989  0.6022  ?       ?       15.704  1.9175 ?       ?      ?              ?         
1 1 1 22  -16 10 o 7.1871  1.7388 0.0000  0.0000  ?       ?       0.5827  0.2476  ?       ?      7.1871  1.7388 ?              ?         
1 1 1 22  -16 12 o 5.2351  1.6429 0.0179  0.2211  0.3979  0.6594  -0.0302 0.2347  6.7824  2.8545 3.6879  1.6276 3.094551       3.285866  
1 1 1 22  -16 13 o 13.052  1.0302 1.8236  0.2470  1.8312  0.4453  1.8202  0.2969  12.893  1.7270 13.210  1.1237 -0.3174028     2.060373  
1 1 1 22  -16 14 o 2.1465  1.0749 0.0000  0.0000  ?       ?       -0.5468 0.1998  ?       ?      2.1465  1.0749 ?              ?         
1 1 1 22  -16 15 o 2.6061  1.2333 0.0000  0.0000  ?       ?       -0.1806 0.1721  ?       ?      2.6061  1.2333 ?              ?         
1 1 1 22  -16 16 o 5.8251  2.3751 0.3245  0.4373  0.3245  0.4373  ?       ?       5.8251  2.3751 ?       ?      ?              ?         
1 1 1 22  -15 0  o 17.475  2.1823 3.1976  0.7627  3.1976  0.7627  ?       ?       17.475  2.1823 ?       ?      ?              ?         
1 1 1 22  -15 1  o 24.181  1.4821 6.3395  0.5763  5.6991  1.2303  6.5195  0.6522  23.043  2.6697 25.318  1.2881 -2.274992      2.964160  
1 1 1 22  -15 2  o 18.452  1.5563 3.5949  0.5729  3.7091  0.7915  3.4692  0.8302  18.801  2.1050 18.104  2.2929 0.6974239      3.112617  
1 1 1 22  -15 4  o 21.058  1.2196 4.9101  0.4742  3.0015  0.7007  6.5238  0.6442  16.847  2.0795 25.270  1.2747 -8.423019      2.439155  
1 1 1 22  -15 5  o 21.364  1.0316 4.2104  0.3824  5.7667  0.8122  3.7671  0.4334  23.499  1.7282 19.229  1.1270 4.270060       2.063246  
1 1 1 22  -15 6  o 11.579  1.8410 1.8420  0.3457  0.8875  0.8479  2.0323  0.3786  9.1053  3.4267 14.053  1.3471 -4.947510      3.682029  
1 1 1 22  -15 7  o 6.8936  2.7673 0.0000  0.0000  ?       ?       0.3523  0.5819  ?       ?      6.8936  2.7673 ?              ?         
1 1 1 22  -15 8  o 16.820  1.0921 3.0740  0.3258  2.6625  0.5987  3.2471  0.3883  15.811  1.8934 17.829  1.0889 -2.017859      2.184202  
1 1 1 22  -15 10 f 3.6879  1.2149 -0.1863 0.2068  -0.9344 0.4828  -0.0182 0.2288  3.6607  1.8070 3.7151  1.6245 -0.5438828E-01 2.429883  
1 1 1 22  -15 11 o 9.4692  1.4747 1.3597  0.2537  0.3144  0.5923  1.5947  0.2808  6.5270  2.7238 12.411  1.1313 -5.884453      2.949404  
1 1 1 22  -15 12 o 15.292  1.2012 2.5345  0.3649  2.4611  0.4859  2.6293  0.5525  15.103  1.6086 15.481  1.7844 -0.3777227     2.402461  
1 1 1 22  -15 14 o 5.0695  2.1727 0.1145  0.3940  0.1145  0.3940  ?       ?       5.0695  2.1727 ?       ?      ?              ?         
1 1 1 22  -15 15 o 6.3335  1.0058 0.6362  0.1622  -0.7091 0.4357  0.8527  0.1748  3.5946  1.7659 9.0723  0.9634 -5.477757      2.011592  
1 1 1 22  -14 0  o 50.615  2.0573 28.093  1.9748  26.164  3.2828  29.187  2.4721  48.572  3.3793 52.658  2.3474 -4.085945      4.114628  
1 1 1 22  -14 1  o 12.193  2.0841 1.6707  0.5033  1.7253  0.7088  1.6152  0.7147  12.413  2.9038 11.974  2.9903 0.4384031      4.168207  
1 1 1 22  -14 2  o 24.084  1.1168 6.1352  0.5176  5.0469  0.8035  6.9071  0.6767  22.105  1.8175 26.064  1.2982 -3.958952      2.233512  
1 1 1 22  -14 3  o 13.081  1.2841 1.2109  0.2678  2.9505  0.6873  0.8995  0.2908  16.800  2.0456 9.3625  1.5529 7.437145       2.568273  
1 1 1 22  -14 4  o 14.094  1.1963 1.5445  0.2704  3.0570  0.6801  1.2606  0.2947  17.078  1.9913 11.110  1.3262 5.968098       2.392537  
1 1 1 22  -14 5  o 10.610  1.4939 1.8355  0.3833  -1.1392 0.8826  2.5269  0.4255  5.5167  2.6628 15.702  1.3549 -10.18571      2.987722  
1 1 1 22  -14 6  o 11.947  1.5131 2.1360  0.3089  0.4897  0.5813  2.7837  0.3646  7.3617  2.8181 16.532  1.1029 -9.169836      3.026222  
1 1 1 22  -14 7  o 20.186  1.0185 4.1376  0.3741  4.3927  0.6988  4.0352  0.4429  20.482  1.7058 19.889  1.1135 0.5928345      2.037069  
1 1 1 22  -14 8  o 5.8581  2.5398 0.0357  0.5501  0.0357  0.5501  ?       ?       5.8581  2.5398 ?       ?      ?              ?         
1 1 1 22  -14 9  o 4.0596  1.2796 -0.1098 0.2205  -1.1128 0.5163  0.1139  0.2439  3.6936  1.8334 4.4257  1.7854 -0.7321303     2.559108  
1 1 1 22  -14 10 o 5.7721  2.4203 0.1855  0.4712  0.1855  0.4712  ?       ?       5.7721  2.4203 ?       ?      ?              ?         
1 1 1 22  -14 11 o 12.275  2.0234 0.0000  0.0000  ?       ?       1.6878  0.4967  ?       ?      12.275  2.0234 ?              ?         
1 1 1 22  -14 12 o 5.2187  2.2349 0.0947  0.4164  0.0947  0.4164  ?       ?       5.2187  2.2349 ?       ?      ?              ?         
1 1 1 22  -14 13 o 5.3194  1.3879 0.2914  0.2061  -0.3288 0.5009  0.4178  0.2261  4.5728  2.1458 6.0661  1.7607 -1.493311      2.775757  
1 1 1 22  -14 14 o 8.6330  1.1101 0.0000  0.0000  ?       ?       0.7782  0.1917  ?       ?      8.6330  1.1101 ?              ?         
1 1 1 22  -14 15 o 7.8243  1.2384 0.6914  0.1496  0.6939  0.3678  0.6910  0.1638  7.4923  2.2640 8.1564  1.0041 -0.6641116     2.476726  
1 1 1 22  -13 0  o 19.853  2.1274 0.0000  0.0000  ?       ?       4.0936  0.8447  ?       ?      19.853  2.1274 ?              ?         
1 1 1 22  -13 1  o 15.358  1.4396 2.6534  0.3396  2.1745  0.7159  2.7925  0.3857  14.109  2.6347 16.607  1.1613 -2.497901      2.879275  
1 1 1 22  -13 2  o 23.575  1.0869 5.8003  0.4900  5.2552  0.7994  6.1283  0.6201  22.584  1.7699 24.566  1.2620 -1.982553      2.173739  
1 1 1 22  -13 3  o 14.566  1.1481 0.0000  0.0000  ?       ?       2.1497  0.3345  ?       ?      14.566  1.1481 ?              ?         
1 1 1 22  -13 4  o 11.440  1.6469 2.1346  0.4020  -0.6307 0.9399  2.7536  0.4447  6.4523  3.0028 16.428  1.3535 -9.975307      3.293713  
1 1 1 22  -13 5  o 9.2206  1.4154 1.2533  0.2736  -0.0971 0.5824  1.6359  0.3100  5.7697  2.5528 12.672  1.2231 -6.901839      2.830704  
1 1 1 22  -13 6  o 22.737  1.1683 0.0000  0.0000  ?       ?       5.2707  0.5313  ?       ?      22.737  1.1683 ?              ?         
1 1 1 22  -13 7  o 11.173  1.4071 1.1778  0.2415  1.6523  0.5838  1.0799  0.2653  12.090  2.4993 10.256  1.2934 1.833569       2.814177  
1 1 1 22  -13 8  o 11.180  2.3722 1.4059  0.5144  1.4059  0.5144  ?       ?       11.180  2.3722 ?       ?      ?              ?         
1 1 1 22  -13 10 o 9.6406  1.8166 0.9411  0.3461  1.7677  0.6374  0.5954  0.4122  12.055  2.7096 7.2258  2.4204 4.829679       3.633219  
1 1 1 22  -13 11 o 6.9736  1.7628 0.0000  0.0000  ?       ?       0.5497  0.2461  ?       ?      6.9736  1.7628 ?              ?         
1 1 1 22  -13 13 o 7.7381  1.2639 0.0000  0.0000  ?       ?       0.6306  0.1956  ?       ?      7.7381  1.2639 ?              ?         
1 1 1 22  -13 14 o 3.7048  1.1383 0.0040  0.1411  0.0609  0.2701  -0.0173 0.1655  4.2607  1.8115 3.1488  1.3791 1.111847       2.276679  
1 1 1 22  -13 15 f 8.0492  1.9192 0.7628  0.3050  0.7628  0.3050  ?       ?       8.0492  1.9192 ?       ?      ?              ?         
1 1 1 22  -12 0  o 18.967  1.1994 3.9581  0.4036  3.0158  0.7146  4.3995  0.4891  17.072  2.0929 20.862  1.1723 -3.789600      2.398829  
1 1 1 22  -12 1  o 3.3709  1.5736 0.0000  0.0000  ?       ?       -0.2385 0.2606  ?       ?      3.3709  1.5736 ?              ?         
1 1 1 22  -12 2  o 10.579  1.3463 0.0000  0.0000  ?       ?       1.1380  0.2848  ?       ?      10.579  1.3463 ?              ?         
1 1 1 22  -12 3  o 36.439  1.7869 14.109  1.2986  12.828  1.8209  15.434  1.8524  34.671  2.6260 38.208  2.4241 -3.537071      3.573786  
1 1 1 22  -12 4  o 18.163  1.1685 3.6752  0.3796  2.6566  0.6498  4.2028  0.4677  15.962  2.0354 20.363  1.1483 -4.400572      2.336946  
1 1 1 22  -12 5  o 13.746  2.1889 1.9969  0.6018  1.9969  0.6018  ?       ?       13.746  2.1889 ?       ?      ?              ?         
1 1 1 22  -12 6  o 15.341  1.0879 2.0990  0.2827  3.0967  0.6307  1.8483  0.3162  17.212  1.8322 13.471  1.1736 3.741508       2.175864  
1 1 1 22  -12 7  o 17.221  1.0956 0.0000  0.0000  ?       ?       3.0207  0.3774  ?       ?      17.221  1.0956 ?              ?         
1 1 1 22  -12 8  f 12.723  1.3962 2.1447  0.2837  0.9138  0.4886  2.7709  0.3485  8.9488  2.5849 16.498  1.0561 -7.548992      2.792331  
1 1 1 22  -12 9  o 12.824  1.2368 1.4391  0.2322  2.2187  0.6333  1.3180  0.2496  14.288  2.2163 11.360  1.0987 2.928162       2.473657  
1 1 1 22  -12 10 o 7.6221  2.4659 0.6736  0.4281  0.6736  0.4281  ?       ?       7.6221  2.4659 ?       ?      ?              ?         
1 1 1 22  -12 11 o 11.268  1.0375 1.0076  0.1967  2.2491  0.4377  0.6933  0.2202  14.540  1.5050 7.9958  1.4284 6.543829       2.074991  
1 1 1 22  -12 12 o 10.628  1.5453 1.6173  0.2832  0.6818  0.5816  1.9080  0.3242  7.7002  2.8498 13.557  1.1959 -5.856590      3.090569  
1 1 1 22  -12 13 o 3.2514  1.4174 0.0000  0.0000  ?       ?       -0.0116 0.1731  ?       ?      3.2514  1.4174 ?              ?         
1 1 1 22  -12 14 o 12.511  0.7982 1.7206  0.1870  1.1122  0.2750  2.2436  0.2549  10.232  1.3437 14.790  0.8619 -4.558015      1.596391  
1 1 1 22  -12 15 o 6.6926  1.6023 0.0000  0.0000  ?       ?       0.5088  0.2119  ?       ?      6.6926  1.6023 ?              ?         
1 1 1 22  -11 0  o 24.060  1.2353 0.0000  0.0000  ?       ?       5.8595  0.5944  ?       ?      24.060  1.2353 ?              ?         
1 1 1 22  -11 1  o 6.9108  1.8282 0.0000  0.0000  ?       ?       0.5078  0.2566  ?       ?      6.9108  1.8282 ?              ?         
1 1 1 22  -11 2  o 45.989  1.8369 21.784  1.5652  20.821  1.8726  24.018  2.8512  44.793  2.0903 47.186  3.0212 -2.392456      3.673865  
1 1 1 22  -11 3  o 36.846  1.7905 14.452  1.3125  13.925  1.9339  14.901  1.7870  36.095  2.6789 37.597  2.3765 -1.502468      3.581087  
1 1 1 22  -11 4  o 15.513  1.0824 0.0000  0.0000  ?       ?       2.4344  0.3358  ?       ?      15.513  1.0824 ?              ?         
1 1 1 22  -11 5  o 18.380  1.0816 0.0000  0.0000  ?       ?       3.4230  0.3976  ?       ?      18.380  1.0816 ?              ?         
1 1 1 22  -11 6  o 21.178  1.0011 4.7414  0.4101  3.5965  0.6038  5.7213  0.5587  18.650  1.6188 23.707  1.1783 -5.056608      2.002216  
1 1 1 22  -11 7  o 25.665  0.9922 6.8100  0.4982  6.6388  0.7846  6.9256  0.6448  25.312  1.5499 26.017  1.2393 -0.7051830     1.984456  
1 1 1 22  -11 9  o 14.267  1.5537 0.0000  0.0000  ?       ?       2.1194  0.4433  ?       ?      14.267  1.5537 ?              ?         
1 1 1 22  -11 10 o 7.1859  1.4113 0.4611  0.1828  0.8804  0.3971  0.3483  0.2060  8.7120  2.2601 5.6599  1.6910 3.052103       2.822668  
1 1 1 22  -11 11 o 11.959  1.3064 0.0000  0.0000  ?       ?       1.4974  0.3125  ?       ?      11.959  1.3064 ?              ?         
1 1 1 22  -11 12 o 12.829  0.8292 1.7712  0.2010  1.4711  0.3260  1.9554  0.2553  11.832  1.3776 13.827  0.9234 -1.994940      1.658403  
1 1 1 22  -11 13 o 12.955  0.8523 0.0000  0.0000  ?       ?       1.7180  0.2208  ?       ?      12.955  0.8523 ?              ?         
1 1 1 22  -11 14 o 14.395  0.7192 2.2171  0.1980  1.8411  0.3126  2.4690  0.2559  13.256  1.1792 15.533  0.8237 -2.277236      1.438422  
1 1 1 22  -11 15 o 5.7410  1.4027 0.3672  0.1599  0.3672  0.1599  ?       ?       5.7410  1.4027 ?       ?      ?              ?         
1 1 1 22  -10 0  o 13.713  1.1745 0.0000  0.0000  ?       ?       1.9014  0.3221  ?       ?      13.713  1.1745 ?              ?         
1 1 1 22  -10 1  o 21.050  1.0673 4.7241  0.4271  3.5652  0.6598  5.5601  0.5604  18.652  1.7687 23.448  1.1950 -4.795795      2.134504  
1 1 1 22  -10 2  o 26.124  1.4367 7.0999  0.7241  6.8762  1.1795  7.2352  0.9173  25.672  2.2973 26.575  1.7259 -0.9032631     2.873361  
1 1 1 22  -10 3  o 10.240  1.5282 1.4183  0.2638  0.5405  0.5708  1.6567  0.2975  7.6893  2.8266 12.791  1.1629 -5.101469      3.056498  
1 1 1 22  -10 4  o 12.405  1.5825 2.4142  0.3099  0.4661  0.6629  2.9590  0.3506  7.6957  2.9948 17.114  1.0242 -9.418170      3.165082  
1 1 1 22  -10 5  o 16.607  1.1529 3.2074  0.3303  1.9454  0.5607  3.8779  0.4087  13.637  2.0559 19.577  1.0439 -5.939494      2.305741  
1 1 1 22  -10 6  o 27.969  1.0113 8.0168  0.5552  8.0725  0.8738  7.9790  0.7189  27.982  1.5613 27.955  1.2858 0.2708817E-01  2.022615  
1 1 1 22  -10 7  o 14.109  0.9632 1.6781  0.2313  2.8225  0.5217  1.3983  0.2580  16.498  1.5811 11.720  1.1006 4.777524       1.926447  
1 1 1 22  -10 8  o 8.0250  1.5445 0.6717  0.2109  0.7562  0.5045  0.6538  0.2322  8.2352  2.6777 7.8148  1.5402 0.4204664      3.089074  
1 1 1 22  -10 9  o 5.5368  1.4454 0.2770  0.1949  0.2178  0.3897  0.2968  0.2251  5.6780  2.2709 5.3956  1.7888 0.2824321      2.890779  
1 1 1 22  -10 10 o 8.0781  1.3099 0.7754  0.1869  0.5763  0.3834  0.8374  0.2141  7.1516  2.3345 9.0045  1.1888 -1.852922      2.619723  
1 1 1 22  -10 11 o 10.696  1.6857 1.1701  0.2608  1.6321  0.7099  1.0980  0.2804  11.174  3.0795 10.218  1.3722 0.9553404      3.371381  
1 1 1 22  -10 12 o 4.4986  1.5844 0.0000  0.0000  ?       ?       0.1971  0.1777  ?       ?      4.4986  1.5844 ?              ?         
1 1 1 22  -10 13 o 12.742  0.6787 1.6655  0.1687  1.7027  0.2713  1.6420  0.2154  12.818  1.0581 12.666  0.8501 0.1516247      1.357327  
1 1 1 22  -10 14 o 5.3738  0.9858 0.3133  0.1189  0.1146  0.1680  0.5126  0.1682  3.8709  1.5072 6.8766  1.2709 -3.005754      1.971532  
1 1 1 22  -10 15 o 9.6053  0.9525 0.9544  0.1830  0.9544  0.1830  ?       ?       9.6053  0.9525 ?       ?      ?              ?         
1 1 1 22  -9  0  o 25.712  1.0968 6.4917  0.5436  4.4334  0.7050  9.5102  0.8537  20.821  1.6930 30.604  1.3948 -9.782970      2.193587  
1 1 1 22  -9  1  f 27.587  1.2188 7.5821  0.6564  6.8945  0.8280  8.7456  1.0771  25.996  1.5925 29.179  1.8456 -3.183292      2.437694  
1 1 1 22  -9  2  o 12.113  1.5997 0.2368  0.2750  4.2631  1.0601  -0.0538 0.2848  20.092  2.6381 4.1342  1.8099 15.95788       3.199320  
1 1 1 22  -9  3  o 18.965  0.9460 3.4103  0.3155  4.1834  0.6440  3.1662  0.3618  20.220  1.5926 17.709  1.0216 2.510418       1.892093  
1 1 1 22  -9  4  o 15.036  1.2895 2.4018  0.2853  2.2291  0.6900  2.4374  0.3133  14.536  2.3736 15.535  1.0085 -0.9993286     2.578942  
1 1 1 22  -9  5  o 24.126  1.1567 0.0000  0.0000  ?       ?       5.9044  0.5581  ?       ?      24.126  1.1567 ?              ?         
1 1 1 22  -9  6  o 19.335  1.0317 0.0000  0.0000  ?       ?       3.7888  0.3990  ?       ?      19.335  1.0317 ?              ?         
1 1 1 22  -9  7  o 23.216  1.1177 0.0000  0.0000  ?       ?       5.4891  0.5190  ?       ?      23.216  1.1177 ?              ?         
1 1 1 22  -9  8  o 11.981  1.3959 1.5964  0.3105  1.3441  0.4962  1.7588  0.3981  10.944  2.3357 13.018  1.5292 -2.074110      2.791738  
1 1 1 22  -9  9  o 8.5147  1.3187 0.7970  0.1930  0.7423  0.3979  0.8138  0.2207  8.1236  2.3281 8.9058  1.2393 -0.7822018     2.637464  
1 1 1 22  -9  10 o 3.8376  1.7934 -0.2660 0.3397  -0.2660 0.3397  ?       ?       3.8376  1.7934 ?       ?      ?              ?         
1 1 1 22  -9  11 o 11.522  1.5941 1.8247  0.2295  1.1360  0.6590  1.9198  0.2449  9.3391  3.0604 13.705  0.8934 -4.365487      3.188131  
1 1 1 22  -9  12 o 3.2624  1.3938 0.0000  0.0000  ?       ?       0.0096  0.1613  ?       ?      3.2624  1.3938 ?              ?         
1 1 1 22  -9  13 o 10.614  0.8164 0.0000  0.0000  ?       ?       1.1513  0.1733  ?       ?      10.614  0.8164 ?              ?         
1 1 1 22  -9  14 o 8.7818  0.6151 0.7911  0.1080  0.8050  0.1558  0.7782  0.1498  8.8535  0.8797 8.7101  0.8600 0.1434231      1.230288  
1 1 1 22  -8  0  o 50.510  1.5901 26.476  1.6048  25.374  2.2118  27.701  2.3320  49.411  2.2382 51.609  2.2593 -2.197620      3.180239  
1 1 1 22  -8  1  o 10.929  1.4194 1.9891  0.3939  -1.8653 0.9270  2.8383  0.4351  5.1241  2.5235 16.735  1.3000 -11.61041      2.838701  
1 1 1 22  -8  2  o 26.966  1.0095 7.4661  0.5370  6.8333  0.8075  7.9680  0.7191  25.889  1.5596 28.043  1.2821 -2.154022      2.018967  
1 1 1 22  -8  3  o 17.507  1.0206 0.0000  0.0000  ?       ?       3.0940  0.3573  ?       ?      17.507  1.0206 ?              ?         
1 1 1 22  -8  4  o 11.057  1.5457 2.1685  0.2919  -0.5435 0.8737  2.5092  0.3097  6.3473  2.9312 15.766  0.9822 -9.419205      3.091376  
1 1 1 22  -8  5  o 9.4336  1.3789 1.2412  0.2277  0.3609  0.4726  1.5071  0.2598  6.6655  2.5441 12.202  1.0645 -5.536036      2.757802  
1 1 1 22  -8  6  o 17.689  1.4295 3.2105  0.5057  3.2105  0.5057  ?       ?       17.689  1.4295 ?       ?      ?              ?         
1 1 1 22  -8  7  o 21.562  1.0130 4.9161  0.4021  4.4502  0.7056  5.1402  0.4894  20.650  1.7085 22.474  1.0888 -1.824055      2.025954  
1 1 1 22  -8  8  o 3.2218  1.5466 0.0000  0.0000  ?       ?       -0.3888 0.2878  ?       ?      3.2218  1.5466 ?              ?         
1 1 1 22  -8  9  o 5.2249  1.2846 0.2734  0.1668  0.0803  0.3124  0.3505  0.1973  4.7377  1.9776 5.7122  1.6400 -0.9745073     2.569208  
1 1 1 22  -8  10 o 18.046  0.7889 3.4126  0.2774  3.0522  0.4299  3.6698  0.3631  17.145  1.2536 18.946  0.9583 -1.800568      1.577877  
1 1 1 22  -8  11 o 11.557  0.7375 1.2673  0.1624  1.7718  0.2886  1.0335  0.1965  13.085  1.1029 10.029  0.9794 3.055170       1.475058  
1 1 1 22  -8  12 o 10.452  0.8740 0.0000  0.0000  ?       ?       1.1150  0.1827  ?       ?      10.452  0.8740 ?              ?         
1 1 1 22  -8  13 o 4.3043  1.3828 0.1953  0.1348  0.1953  0.1348  ?       ?       4.3043  1.3828 ?       ?      ?              ?         
1 1 1 22  -8  14 o 12.893  0.5847 1.6994  0.1464  1.7175  0.2376  1.6884  0.1858  12.912  0.9202 12.875  0.7217 0.3697968E-01  1.169424  
1 1 1 22  -7  0  o 24.601  0.9488 6.0299  0.4475  6.5149  0.7608  5.7734  0.5533  25.300  1.5036 23.902  1.1575 1.397791       1.897545  
1 1 1 22  -7  1  o 36.965  1.7491 14.194  1.2868  12.618  1.7289  16.152  1.9266  34.672  2.4933 39.257  2.4538 -4.584850      3.498217  
1 1 1 22  -7  2  o 17.436  0.9029 2.9844  0.2803  3.2927  0.5489  2.8756  0.3260  17.977  1.5266 16.894  0.9647 1.082947       1.805842  
1 1 1 22  -7  3  o 13.893  1.0102 0.0000  0.0000  ?       ?       1.9484  0.2807  ?       ?      13.893  1.0102 ?              ?         
1 1 1 22  -7  4  o 5.3148  1.5522 0.1953  0.2000  -1.1779 0.8399  0.2779  0.2059  5.3625  2.5904 5.2670  1.7109 0.9542704E-01  3.104375  
1 1 1 22  -7  5  o 5.2611  1.7450 0.0000  0.0000  ?       ?       0.2745  0.2142  ?       ?      5.2611  1.7450 ?              ?         
1 1 1 22  -7  6  o 7.5024  2.4052 0.6026  0.4080  0.6026  0.4080  ?       ?       7.5024  2.4052 ?       ?      ?              ?         
1 1 1 22  -7  7  o 19.427  0.9513 3.5649  0.3109  4.4857  0.6804  3.3218  0.3496  20.756  1.6391 18.097  0.9659 2.659477       1.902515  
1 1 1 22  -7  8  o 17.136  1.3381 0.0000  0.0000  ?       ?       3.0214  0.4586  ?       ?      17.136  1.3381 ?              ?         
1 1 1 22  -7  9  o 16.201  0.7559 2.6291  0.2324  2.8394  0.4037  2.5248  0.2843  16.629  1.2139 15.773  0.9011 0.8553381      1.511841  
1 1 1 22  -7  10 o 12.438  0.8946 1.5954  0.2202  1.5159  0.2886  1.7064  0.3409  12.097  1.1927 12.779  1.3336 -0.6823034     1.789193  
1 1 1 22  -7  11 o 4.3433  1.0427 0.1179  0.1234  0.3643  0.1925  -0.0540 0.1608  5.7282  1.6123 2.9585  1.3227 2.769679       2.085394  
1 1 1 22  -7  12 o 3.8063  0.9787 0.1056  0.1002  0.2171  0.1542  0.0242  0.1318  4.5588  1.4805 3.0539  1.2804 1.504879       1.957402  
1 1 1 22  -7  13 o 7.9636  0.6151 0.6436  0.0941  0.6745  0.1580  0.6266  0.1172  8.0846  0.9772 7.8425  0.7471 0.2421279      1.230119  
1 1 1 22  -7  14 o 10.022  0.9644 1.0386  0.1933  1.0386  0.1933  ?       ?       10.022  0.9644 ?       ?      ?              ?         
1 1 1 22  -6  0  o 28.140  1.1146 8.0686  0.6263  7.9559  0.8585  8.1968  0.9156  27.944  1.5361 28.336  1.6156 -0.3920803     2.229260  
1 1 1 22  -6  1  o 8.3845  3.3126 0.5127  0.8197  0.5127  0.8197  ?       ?       8.3845  3.3126 ?       ?      ?              ?         
1 1 1 22  -6  2  o 16.548  1.0073 0.0000  0.0000  ?       ?       2.7616  0.3334  ?       ?      16.548  1.0073 ?              ?         
1 1 1 22  -6  3  o 8.1173  1.3337 0.0000  0.0000  ?       ?       0.6701  0.2165  ?       ?      8.1173  1.3337 ?              ?         
1 1 1 22  -6  4  o 11.210  1.1325 1.4197  0.2047  1.0930  0.3986  1.5367  0.2385  10.080  2.0483 12.339  0.9666 -2.258944      2.264946  
1 1 1 22  -6  5  o 9.2218  1.2178 0.8751  0.1808  0.9335  0.3947  0.8597  0.2034  9.2374  2.1707 9.2062  1.1046 0.3120708E-01  2.435594  
1 1 1 22  -6  6  o 25.665  0.8990 6.4259  0.4376  7.7012  0.7763  5.8319  0.5298  27.379  1.4177 23.950  1.1060 3.428198       1.798047  
1 1 1 22  -6  7  o 25.528  1.0416 6.6376  0.4852  6.9956  0.9004  6.4910  0.5760  25.837  1.7424 25.219  1.1420 0.6181107      2.083269  
1 1 1 22  -6  8  o 12.069  0.9788 1.4984  0.2359  1.3843  0.3258  1.6241  0.3419  11.581  1.4065 12.556  1.3615 -0.9753990     1.957569  
1 1 1 22  -6  9  o 11.598  0.8554 0.0000  0.0000  ?       ?       1.3648  0.1984  ?       ?      11.598  0.8554 ?              ?         
1 1 1 22  -6  10 o 5.3278  1.2034 0.2317  0.1553  0.0546  0.1959  0.5311  0.2547  3.7823  1.5717 6.8734  1.8227 -3.091118      2.406760  
1 1 1 22  -6  11 o 5.8065  0.8584 0.3876  0.1103  0.0588  0.1622  0.6705  0.1504  3.5244  1.4432 8.0887  0.9298 -4.564340      1.716779  
1 1 1 22  -6  14 o 5.3850  0.8053 0.2028  0.0944  0.6680  0.1765  0.0165  0.1117  7.9925  1.1043 2.7775  1.1723 5.214968       1.610523  
1 1 1 22  -5  0  f 20.804  1.0889 4.1175  0.4375  3.2554  0.5414  5.7409  0.7429  17.879  1.5140 23.728  1.5655 -5.849119      2.177805  
1 1 1 22  -5  1  o 42.050  2.1289 18.359  1.7335  16.692  2.1581  21.388  2.9101  39.708  2.7175 44.392  3.2777 -4.683384      4.257738  
1 1 1 22  -5  2  f 21.859  1.3895 0.0000  0.0000  ?       ?       4.8600  0.6075  ?       ?      21.859  1.3895 ?              ?         
1 1 1 22  -5  3  o 22.397  1.3335 0.0000  0.0000  ?       ?       5.1031  0.5973  ?       ?      22.397  1.3335 ?              ?         
1 1 1 22  -5  4  o 16.822  0.9533 2.8969  0.3189  2.7275  0.4676  3.0442  0.4361  16.340  1.4309 17.304  1.2600 -0.9636745     1.906595  
1 1 1 22  -5  5  o 30.494  1.0017 9.5194  0.6077  9.6364  0.9092  9.4249  0.8171  30.627  1.4843 30.361  1.3456 0.2660904      2.003398  
1 1 1 22  -5  6  o 16.761  0.7895 2.6806  0.2397  3.2920  0.4661  2.4608  0.2795  17.926  1.3001 15.596  0.8960 2.329287       1.578923  
1 1 1 22  -5  7  o 20.312  0.8612 4.2908  0.3319  4.0017  0.5555  4.4514  0.4139  19.691  1.4105 20.934  0.9886 -1.243286      1.722425  
1 1 1 22  -5  8  o 8.2381  1.3299 0.0000  0.0000  ?       ?       0.6988  0.2191  ?       ?      8.2381  1.3299 ?              ?         
1 1 1 22  -5  11 o 8.8223  0.7249 0.8473  0.1124  0.4491  0.1569  1.2667  0.1611  6.4672  1.2582 11.177  0.7205 -4.710077      1.449886  
1 1 1 22  -5  12 o 7.7430  0.7830 0.0000  0.0000  ?       ?       0.6115  0.1213  ?       ?      7.7430  0.7830 ?              ?         
1 1 1 22  -5  14 o 4.2077  1.5806 0.1598  0.1802  0.1598  0.1802  ?       ?       4.2077  1.5806 ?       ?      ?              ?         
1 1 1 22  -4  0  o 41.419  1.3469 17.652  1.1154  17.842  1.5664  17.456  1.5888  41.660  1.8800 41.177  1.9292 0.4830170      2.693741  
1 1 1 22  -4  1  o 5.7608  1.9199 -1.0212 0.6186  -0.1730 0.7134  -3.5942 1.2424  6.3228  2.8079 5.1989  2.6191 1.123838       3.839729  
1 1 1 22  -4  2  o 19.843  0.9464 4.0052  0.3755  3.9799  0.5357  4.0296  0.5265  19.778  1.3544 19.909  1.3224 -0.1310139     1.892884  
1 1 1 22  -4  3  o 17.399  1.5793 3.1021  0.5496  3.1021  0.5496  ?       ?       17.399  1.5793 ?       ?      ?              ?         
1 1 1 22  -4  4  o 15.574  0.9137 2.4582  0.2838  2.7210  0.4184  2.2344  0.3861  16.343  1.2800 14.805  1.3040 1.538190       1.827302  
1 1 1 22  -4  5  o 3.4902  1.6437 -0.3150 0.3001  -0.3150 0.3001  ?       ?       3.4902  1.6437 ?       ?      ?              ?         
1 1 1 22  -4  6  o 17.197  0.8795 2.8592  0.2917  2.4300  0.3589  3.6940  0.5006  15.428  1.1631 18.966  1.3196 -3.537954      1.759052  
1 1 1 22  -4  7  o 18.610  0.7403 3.5692  0.2710  3.2234  0.4096  3.8384  0.3615  17.764  1.1530 19.457  0.9289 -1.692862      1.480642  
1 1 1 22  -4  8  o 13.848  0.7360 1.9572  0.2033  2.1509  0.2900  1.7701  0.2850  14.534  0.9977 13.163  1.0824 1.370293       1.472068  
1 1 1 22  -4  9  o 9.1944  0.8414 0.0000  0.0000  ?       ?       0.8605  0.1547  ?       ?      9.1944  0.8414 ?              ?         
1 1 1 22  -4  10 o 5.6459  1.1306 0.0000  0.0000  ?       ?       0.3413  0.1232  ?       ?      5.6459  1.1306 ?              ?         
1 1 1 22  -4  11 o 15.085  1.2049 2.3847  0.2207  2.5494  0.6817  2.3654  0.2333  14.914  2.2853 15.256  0.7645 -0.3419495     2.409832  
1 1 1 22  -4  12 o 9.1676  0.7834 0.9738  0.1233  0.6302  0.2034  1.1734  0.1550  7.5963  1.3906 10.739  0.7219 -3.142594      1.566800  
1 1 1 22  -4  13 o 4.2603  0.7544 0.1991  0.0947  -0.2626 0.1795  0.3773  0.1115  2.4715  1.1945 6.0492  0.9219 -3.577703      1.508879  
1 1 1 22  -4  14 o 10.403  1.2134 1.1440  0.2524  1.1440  0.2524  ?       ?       10.403  1.2134 ?       ?      ?              ?         
1 1 1 22  -3  1  o 22.877  1.8277 5.1202  0.7669  4.5277  0.8988  6.7068  1.4708  20.836  2.1567 24.917  2.9514 -4.080305      3.655391  
1 1 1 22  -3  2  o 15.336  1.5867 2.7795  0.3938  1.9379  0.7382  3.1143  0.4656  13.175  2.8809 17.497  1.3307 -4.322054      3.173334  
1 1 1 22  -3  3  o 16.033  1.3087 2.3230  0.3267  3.2538  0.8108  2.1426  0.3570  17.545  2.3107 14.521  1.2293 3.023884       2.617362  
1 1 1 22  -3  4  o 19.575  1.2081 3.9016  0.4730  3.9016  0.4730  ?       ?       19.575  1.2081 ?       ?      ?              ?         
1 1 1 22  -3  5  f 4.6178  1.8429 0.1279  0.2561  0.1279  0.2561  ?       ?       4.6178  1.8429 ?       ?      ?              ?         
1 1 1 22  -3  6  o 19.736  1.1754 0.0000  0.0000  ?       ?       3.9817  0.4639  ?       ?      19.736  1.1754 ?              ?         
1 1 1 22  -3  7  o 19.674  1.1890 3.9616  0.4678  3.9616  0.4678  ?       ?       19.674  1.1890 ?       ?      ?              ?         
1 1 1 22  -3  8  o 13.647  0.7419 1.8819  0.2006  2.0960  0.3108  1.7289  0.2626  14.292  1.0872 13.003  1.0098 1.288913       1.483836  
1 1 1 22  -3  10 o 13.745  0.6321 1.9517  0.1702  1.8128  0.2633  2.0513  0.2230  13.287  0.9910 14.203  0.7851 -0.9163866     1.264282  
1 1 1 22  -3  11 o 10.665  1.4974 1.7942  0.3124  0.3038  0.6126  2.3179  0.3631  6.4515  2.7350 14.878  1.2204 -8.426321      2.994889  
1 1 1 22  -3  12 o 3.5596  1.2442 0.0000  0.0000  ?       ?       0.1218  0.1094  ?       ?      3.5596  1.2442 ?              ?         
1 1 1 22  -3  13 o 7.6944  0.9488 0.8066  0.1241  0.2907  0.2144  1.0667  0.1522  5.1672  1.7455 10.222  0.7445 -5.054385      1.897616  
1 1 1 22  -3  14 o 5.1211  1.8632 0.2774  0.2474  0.2774  0.2474  ?       ?       5.1211  1.8632 ?       ?      ?              ?         
1 1 1 22  -2  0  o 16.700  0.9412 2.8084  0.3126  2.6033  0.4159  3.0746  0.4739  16.012  1.2988 17.388  1.3626 -1.375753      1.882422  
1 1 1 22  -2  1  o 35.535  1.2175 12.934  0.8631  14.254  1.2657  11.787  1.1800  37.235  1.6996 33.835  1.7438 3.400364       2.435079  
1 1 1 22  -2  2  o 12.822  2.0421 2.0294  0.6595  3.4893  0.8431  -0.2720 1.0585  18.183  2.3184 7.4612  3.3623 10.72127       4.084109  
1 1 1 22  -2  3  o 35.580  2.4818 13.594  1.7661  13.594  1.7661  ?       ?       35.580  2.4818 ?       ?      ?              ?         
1 1 1 22  -2  4  o 22.787  0.9407 5.2708  0.4263  4.8796  0.5675  5.7774  0.6459  21.837  1.2994 23.736  1.3605 -1.898191      1.881314  
1 1 1 22  -2  5  o 6.0127  1.7474 0.3878  0.2226  0.3878  0.2226  ?       ?       6.0127  1.7474 ?       ?      ?              ?         
1 1 1 22  -2  6  f 21.956  0.8591 4.9440  0.3766  5.1891  0.5273  4.6888  0.5381  22.531  1.1701 21.381  1.2583 1.149897       1.718287  
1 1 1 22  -2  7  o 19.293  0.8091 3.8139  0.3113  3.8071  0.4241  3.8218  0.4583  19.292  1.0990 19.293  1.1877 -0.1148224E-02 1.618214  
1 1 1 22  -2  8  o 12.376  1.0231 1.5724  0.2532  1.5724  0.2532  ?       ?       12.376  1.0231 ?       ?      ?              ?         
1 1 1 22  -2  9  o 11.213  0.6652 1.2618  0.1475  1.0620  0.1933  1.5402  0.2282  10.171  0.9503 12.254  0.9309 -2.083686      1.330334  
1 1 1 22  -2  10 o 15.475  1.0836 2.4733  0.3354  2.4733  0.3354  ?       ?       15.475  1.0836 ?       ?      ?              ?         
1 1 1 22  -2  11 o 8.1824  1.0305 0.6971  0.1616  0.5034  0.2084  0.9891  0.2559  6.6994  1.5795 9.6655  1.3238 -2.966086      2.060919  
1 1 1 22  -2  12 o 10.217  0.7424 0.0000  0.0000  ?       ?       1.0647  0.1517  ?       ?      10.217  0.7424 ?              ?         
1 1 1 22  -2  13 o 13.281  0.7504 1.9417  0.1804  1.5700  0.3137  2.1255  0.2205  12.145  1.2914 14.417  0.7649 -2.271983      1.500891  
1 1 1 22  -1  0  o 43.199  1.3965 19.369  1.2064  19.713  1.7097  19.029  1.7026  43.591  1.9611 42.806  1.9887 0.7853394      2.792995  
1 1 1 22  -1  2  o 12.548  2.0720 1.9258  0.3224  1.9707  0.3369  1.4353  1.1134  13.919  1.2102 11.177  3.9633 2.742096       4.143975  
1 1 1 22  -1  3  o 36.351  1.9013 14.398  1.3773  16.128  2.0371  12.941  1.8693  38.392  2.6531 34.310  2.7241 4.081749       3.802572  
1 1 1 22  -1  4  o 15.521  1.0500 2.4499  0.3259  2.4499  0.3259  ?       ?       15.521  1.0500 ?       ?      ?              ?         
1 1 1 22  -1  5  o 16.073  1.1133 0.0000  0.0000  ?       ?       2.6351  0.3579  ?       ?      16.073  1.1133 ?              ?         
1 1 1 22  -1  6  o 11.806  0.7082 1.4072  0.1665  1.5489  0.2493  1.2931  0.2238  12.336  1.0106 11.275  0.9924 1.061075       1.416378  
1 1 1 22  -1  7  o 8.1056  0.7861 0.6014  0.1166  1.0284  0.2092  0.4090  0.1404  10.011  1.0449 6.2004  1.1748 3.810451       1.572249  
1 1 1 22  -1  8  o 13.853  0.7102 1.9722  0.1966  1.9898  0.2840  1.9560  0.2725  13.906  1.0210 13.800  0.9873 0.1057758      1.420314  
1 1 1 22  -1  9  o 6.8620  0.8753 0.4224  0.1107  0.7991  0.2036  0.2645  0.1318  8.7828  1.1593 4.9412  1.3118 3.841557       1.750610  
1 1 1 22  -1  10 o 11.654  0.7325 1.4047  0.1684  1.4096  0.2605  1.4011  0.2206  11.639  1.1193 11.669  0.9454 -0.3029537E-01 1.465085  
1 1 1 22  -1  11 o 12.854  0.9345 0.0000  0.0000  ?       ?       1.7015  0.2402  ?       ?      12.854  0.9345 ?              ?         
1 1 1 22  -1  12 o 9.8095  2.9244 1.3320  0.6165  1.3320  0.6165  ?       ?       9.8095  2.9244 ?       ?      ?              ?         
1 1 1 22  -1  13 o 4.5187  1.8684 0.1333  0.2747  0.1333  0.2747  ?       ?       4.5187  1.8684 ?       ?      ?              ?         
1 1 1 22  0   0  o 15.877  1.2067 2.5589  0.3832  2.5589  0.3832  ?       ?       15.877  1.2067 ?       ?      ?              ?         
1 1 1 22  0   1  o 14.365  0.8080 2.0481  0.2295  1.7255  0.3003  2.5008  0.3558  13.034  1.1519 15.695  1.1334 -2.661214      1.616042  
1 1 1 22  0   2  o 24.276  1.5716 6.0872  0.7631  6.0872  0.7631  ?       ?       24.276  1.5716 ?       ?      ?              ?         
1 1 1 22  0   3  o 25.598  1.6294 6.9998  0.8125  6.7237  1.0311  7.4523  1.3199  25.139  2.0507 26.058  2.5326 -0.9188938     3.258798  
1 1 1 22  0   4  o 12.107  2.8117 1.7055  0.6683  1.7055  0.6683  ?       ?       12.107  2.8117 ?       ?      ?              ?         
1 1 1 22  0   5  o 20.754  0.8295 4.4103  0.3439  4.5068  0.4794  4.3080  0.4938  21.000  1.1414 20.507  1.2039 0.4931488      1.658934  
1 1 1 22  0   6  o 9.4635  0.6947 0.8650  0.1274  1.1329  0.2151  0.7202  0.1582  10.523  1.0221 8.4042  0.9410 2.118476       1.389350  
1 1 1 22  0   7  o 19.495  1.0792 3.9169  0.4208  3.9169  0.4208  ?       ?       19.495  1.0792 ?       ?      ?              ?         
1 1 1 22  0   8  f 5.7592  1.2071 0.0000  0.0000  ?       ?       0.3572  0.1346  ?       ?      5.7592  1.2071 ?              ?         
1 1 1 22  0   9  o 5.6390  1.0313 0.3599  0.1159  0.2958  0.1917  0.3968  0.1454  5.2173  1.6464 6.0606  1.2424 -0.8432064     2.062614  
1 1 1 22  0   10 o 8.6832  1.0290 0.0000  0.0000  ?       ?       0.7807  0.1787  ?       ?      8.6832  1.0290 ?              ?         
1 1 1 22  0   11 f 10.963  1.1325 1.2590  0.2483  1.2590  0.2483  ?       ?       10.963  1.1325 ?       ?      ?              ?         
1 1 1 22  0   12 o 3.0764  0.9993 -0.1115 0.1403  -0.3322 0.2540  -0.0145 0.1684  2.9776  1.4351 3.1752  1.3909 -0.1975946     1.998524  
1 1 1 22  0   13 o 25.290  1.8455 7.3692  0.9335  7.3692  0.9335  ?       ?       25.290  1.8455 ?       ?      ?              ?         
1 1 1 22  1   0  o 22.941  0.9923 5.3112  0.4419  5.0773  0.5560  5.7120  0.7280  22.323  1.2454 23.560  1.5451 -1.236689      1.984516  
1 1 1 22  1   1  o 31.340  1.4834 10.115  0.9298  10.115  0.9298  ?       ?       31.340  1.4834 ?       ?      ?              ?         
1 1 1 22  1   2  o 16.386  1.3548 2.8065  0.3405  2.8778  0.7982  2.7907  0.3764  16.230  2.4591 16.542  1.1378 -0.3122253     2.709580  
1 1 1 22  1   4  f 17.479  2.1523 3.2909  0.7524  3.2909  0.7524  ?       ?       17.479  2.1523 ?       ?      ?              ?         
1 1 1 22  1   5  o 4.1879  2.0502 -0.9641 0.5777  -0.9641 0.5777  ?       ?       4.1879  2.0502 ?       ?      ?              ?         
1 1 1 22  1   6  o 22.201  1.1445 5.0955  0.5082  5.0955  0.5082  ?       ?       22.201  1.1445 ?       ?      ?              ?         
1 1 1 22  1   7  o 7.4694  0.7861 0.5619  0.1130  0.6380  0.1920  0.5216  0.1398  7.8167  1.2281 7.1221  0.9816 0.6945767      1.572118  
1 1 1 22  1   8  f 5.5040  1.3504 0.0000  0.0000  ?       ?       0.3306  0.1477  ?       ?      5.5040  1.3504 ?              ?         
1 1 1 22  1   9  o 4.2326  1.6631 0.1370  0.2056  0.1370  0.2056  ?       ?       4.2326  1.6631 ?       ?      ?              ?         
1 1 1 22  1   10 o 11.529  1.2103 1.3990  0.2791  1.3990  0.2791  ?       ?       11.529  1.2103 ?       ?      ?              ?         
1 1 1 22  1   11 o 11.596  1.0484 0.0000  0.0000  ?       ?       1.4014  0.2432  ?       ?      11.596  1.0484 ?              ?         
1 1 1 22  1   12 o 3.5724  1.0453 0.0103  0.1431  -0.4182 0.2680  0.1812  0.1692  2.8940  1.4123 4.2508  1.5414 -1.356774      2.090625  
1 1 1 22  1   13 o 12.465  3.6733 0.0000  0.0000  ?       ?       2.7350  0.9770  ?       ?      12.465  3.6733 ?              ?         
1 1 1 22  2   0  o 17.116  0.8700 2.9887  0.2976  2.8318  0.4137  3.1569  0.4283  16.647  1.2426 17.584  1.2179 -0.9371090     1.739929  
1 1 1 22  2   1  o 7.6620  1.0617 0.6223  0.1592  0.3284  0.2166  0.9681  0.2349  5.5947  1.7468 9.7293  1.2074 -4.134555      2.123474  
1 1 1 22  2   2  o 14.753  1.0049 0.0000  0.0000  ?       ?       2.2122  0.2965  ?       ?      14.753  1.0049 ?              ?         
1 1 1 22  2   4  o 6.6377  0.9190 0.4643  0.1243  0.1496  0.1676  0.8500  0.1855  4.1553  1.5311 9.1201  1.0169 -4.964764      1.838027  
1 1 1 22  2   5  o 14.058  1.9230 1.9841  0.5204  0.9585  0.6247  4.3098  0.9407  8.7727  2.9797 19.343  2.4316 -10.57043      3.845992  
1 1 1 22  2   6  o 5.3327  1.3539 0.3073  0.1475  -0.3655 0.5925  0.3517  0.1523  4.9950  2.3421 5.6704  1.3588 -0.6754665     2.707773  
1 1 1 22  2   8  o 8.9249  0.9574 0.0000  0.0000  ?       ?       0.8208  0.1709  ?       ?      8.9249  0.9574 ?              ?         
1 1 1 22  2   9  o 5.9510  1.1082 0.3599  0.1285  0.5408  0.2274  0.2751  0.1557  6.9024  1.6640 4.9996  1.4642 1.902847       2.216436  
1 1 1 22  2   11 o 8.0557  1.2147 0.7775  0.1766  0.6563  0.3272  0.8273  0.2098  7.2826  2.1190 8.8287  1.1880 -1.546043      2.429338  
1 1 1 22  2   12 o 4.3608  1.8931 0.0446  0.3064  0.0446  0.3064  ?       ?       4.3608  1.8931 ?       ?      ?              ?         
1 1 1 22  2   13 o 8.4810  1.3386 0.9142  0.2020  0.7562  0.3983  0.9689  0.2345  7.4875  2.3742 9.4745  1.2373 -1.986965      2.677213  
1 1 1 22  3   0  o 12.617  1.0059 1.6178  0.2538  1.6178  0.2538  ?       ?       12.617  1.0059 ?       ?      ?              ?         
1 1 1 22  3   1  o 20.309  0.9182 4.1323  0.3640  4.7165  0.5965  3.7855  0.4596  21.383  1.3947 19.236  1.1946 2.147913       1.836348  
1 1 1 22  3   2  o 12.007  0.7359 1.4758  0.1757  1.3207  0.2513  1.6241  0.2457  11.373  1.1050 12.641  0.9720 -1.268264      1.471716  
1 1 1 22  3   4  o 18.439  0.7435 3.4886  0.2738  3.3375  0.3752  3.6606  0.4004  18.019  1.0413 18.860  1.0615 -0.8419323     1.486943  
1 1 1 22  3   5  o 8.0193  0.8236 0.6584  0.1281  0.7118  0.2115  0.6275  0.1610  8.2390  1.2837 7.7997  1.0322 0.4392276      1.647237  
1 1 1 22  3   6  o 4.2437  2.1274 0.0000  0.0000  ?       ?       -1.8895 0.7846  ?       ?      4.2437  2.1274 ?              ?         
1 1 1 22  3   7  o 7.5990  2.1731 0.5822  0.4840  0.3624  0.5879  1.0448  0.8528  6.5157  2.7161 8.6823  3.3929 -2.166579      4.346156  
1 1 1 22  3   8  o 13.496  0.7634 1.8857  0.2047  1.6119  0.2804  2.1984  0.2996  12.428  1.1282 14.565  1.0286 -2.137521      1.526719  
1 1 1 22  3   9  o 8.7665  0.9295 0.7601  0.1528  1.1510  0.2609  0.5559  0.1885  10.425  1.2511 7.1080  1.3750 3.317133       1.858957  
1 1 1 22  3   10 o 6.7656  1.4439 0.0000  0.0000  ?       ?       0.5123  0.1896  ?       ?      6.7656  1.4439 ?              ?         
1 1 1 22  3   11 o 4.9104  1.2904 0.1788  0.1638  0.4295  0.2946  0.0666  0.1971  6.0485  2.0463 3.7723  1.5726 2.276209       2.580767  
1 1 1 22  3   12 o 8.3565  1.3120 0.9823  0.2143  0.4749  0.3915  1.1995  0.2561  6.1653  2.3264 10.548  1.2140 -4.382324      2.624054  
1 1 1 22  4   0  o 22.327  0.8182 5.0927  0.3649  5.0592  0.5029  5.1299  0.5303  22.261  1.1296 22.393  1.1841 -0.1322632     1.636466  
1 1 1 22  4   1  o 8.3815  0.8265 0.6904  0.1321  0.8205  0.2312  0.6273  0.1609  8.9192  1.2962 7.8438  1.0258 1.075469       1.652989  
1 1 1 22  4   2  o 7.1037  0.9395 0.5531  0.1265  0.4500  0.1973  0.6252  0.1649  6.4040  1.5537 7.8033  1.0568 -1.399334      1.879061  
1 1 1 22  4   3  o 25.093  1.6398 6.7423  0.8229  6.7423  0.8229  ?       ?       25.093  1.6398 ?       ?      ?              ?         
1 1 1 22  4   4  o 6.4843  0.9619 0.4085  0.1207  0.6580  0.2061  0.2782  0.1489  7.9186  1.3011 5.0500  1.4170 2.868672       1.923769  
1 1 1 22  4   5  o 9.3603  1.0308 0.0000  0.0000  ?       ?       0.9018  0.1930  ?       ?      9.3603  1.0308 ?              ?         
1 1 1 22  4   6  o 2.8979  1.2769 0.0000  0.0000  ?       ?       -0.0265 0.1437  ?       ?      2.8979  1.2769 ?              ?         
1 1 1 22  4   7  o 10.909  0.8685 1.2743  0.1836  0.9339  0.2606  1.6099  0.2588  9.3584  1.3926 12.460  1.0383 -3.101968      1.737087  
1 1 1 22  4   8  o 16.656  2.0517 3.6222  0.6416  5.6773  0.9657  1.9984  0.8584  21.909  2.2040 11.403  3.4614 10.50595       4.103498  
1 1 1 22  4   9  o 6.0212  1.2431 0.3557  0.1518  0.6304  0.2801  0.2415  0.1806  7.2952  1.9010 4.7472  1.6022 2.547980       2.486149  
1 1 1 22  4   10 o 8.7405  1.0485 0.9175  0.2141  -0.0865 0.3009  1.9472  0.3047  3.8997  1.7716 13.581  1.1218 -9.681530      2.096918  
1 1 1 22  4   11 o 11.791  0.9615 1.5119  0.2160  1.5829  0.3672  1.4743  0.2671  11.841  1.5505 11.742  1.1374 0.9938908E-01  1.923011  
1 1 1 22  4   12 o 13.253  1.1717 0.0000  0.0000  ?       ?       1.8875  0.3106  ?       ?      13.253  1.1717 ?              ?         
1 1 1 22  5   0  o 15.933  0.7302 2.5535  0.2305  2.9248  0.3574  2.2894  0.3015  16.899  1.0576 14.967  1.0072 1.931267       1.460457  
1 1 1 22  5   1  o 17.447  1.0872 2.8777  0.2954  3.8306  0.7224  2.6863  0.3237  18.707  1.9308 16.186  1.0000 2.521368       2.174390  
1 1 1 22  5   2  o 13.452  0.7005 1.8642  0.1879  1.7276  0.2683  1.9956  0.2633  12.951  1.0357 13.954  0.9433 -1.002886      1.400913  
1 1 1 22  5   3  o 7.4504  1.0751 0.0000  0.0000  ?       ?       0.5730  0.1602  ?       ?      7.4504  1.0751 ?              ?         
1 1 1 22  5   4  o 3.6472  1.6094 -0.0355 0.2294  -0.0355 0.2294  ?       ?       3.6472  1.6094 ?       ?      ?              ?         
1 1 1 22  5   5  o 12.339  0.9896 0.0000  0.0000  ?       ?       1.5724  0.2442  ?       ?      12.339  0.9896 ?              ?         
1 1 1 22  5   6  o 12.024  0.8121 1.5377  0.1907  1.3556  0.2915  1.6738  0.2521  11.324  1.2872 12.724  0.9905 -1.400214      1.624216  
1 1 1 22  5   7  o 16.432  0.8105 2.8354  0.2662  2.9317  0.3745  2.7371  0.3784  16.732  1.1190 16.131  1.1728 0.6008148      1.620999  
1 1 1 22  5   9  o 10.239  1.8374 0.5196  0.2866  0.2074  0.3014  3.4724  0.9270  4.9323  1.9869 15.545  3.0915 -10.61248      3.674893  
1 1 1 22  5   10 o 4.2835  2.1097 -0.8471 0.6430  -0.8471 0.6430  ?       ?       4.2835  2.1097 ?       ?      ?              ?         
1 1 1 22  5   11 o 7.5862  1.3910 0.7072  0.2033  0.7493  0.3601  0.6874  0.2464  7.5385  2.2324 7.6340  1.6601 -0.9553194E-01 2.782058  
1 1 1 22  6   0  o 13.479  0.7248 1.8686  0.1952  1.8430  0.2813  1.8923  0.2710  13.381  1.0512 13.577  0.9982 -0.1965542     1.449606  
1 1 1 22  6   1  o 13.221  0.9222 0.0000  0.0000  ?       ?       1.7918  0.2438  ?       ?      13.221  0.9222 ?              ?         
1 1 1 22  6   2  o 10.185  0.7414 1.0527  0.1467  1.1312  0.2411  1.0066  0.1848  10.452  1.1535 9.9186  0.9318 0.5329313      1.482792  
1 1 1 22  6   3  o 2.8360  0.9479 -0.1880 0.1283  -0.1304 0.2308  -0.2138 0.1544  3.3275  1.5244 2.3445  1.1273 0.9829943      1.895882  
1 1 1 22  6   4  o 13.095  0.7264 1.6427  0.1820  2.2749  0.3196  1.3391  0.2214  14.796  1.0799 11.393  0.9718 3.403176       1.452826  
1 1 1 22  6   5  o 6.9616  1.0576 0.5991  0.1584  0.1554  0.2443  0.9210  0.2081  4.5274  1.8022 9.3958  1.1072 -4.868482      2.115114  
1 1 1 22  6   6  o 8.7636  0.9904 0.8270  0.1633  0.8633  0.2699  0.8061  0.2051  8.7740  1.5970 8.7533  1.1717 0.2067089E-01  1.980714  
1 1 1 22  6   7  o 2.2099  1.1106 0.0000  0.0000  ?       ?       -0.5948 0.2153  ?       ?      2.2099  1.1106 ?              ?         
1 1 1 22  6   8  o 13.042  1.0103 0.0000  0.0000  ?       ?       1.7781  0.2635  ?       ?      13.042  1.0103 ?              ?         
1 1 1 22  6   9  o 11.551  0.9182 1.3816  0.2067  1.8255  0.3416  1.1254  0.2595  12.924  1.3215 10.177  1.2751 2.746653       1.836388  
1 1 1 22  6   10 o 11.027  1.7277 1.4099  0.3810  1.4099  0.3810  ?       ?       11.027  1.7277 ?       ?      ?              ?         
1 1 1 22  7   0  o 11.582  0.9351 0.0000  0.0000  ?       ?       1.3732  0.2166  ?       ?      11.582  0.9351 ?              ?         
1 1 1 22  7   2  o 7.4374  1.6717 0.6239  0.2426  0.6239  0.2426  ?       ?       7.4374  1.6717 ?       ?      ?              ?         
1 1 1 22  7   3  o 9.9674  0.8014 0.9850  0.1536  1.2273  0.2651  0.8627  0.1884  10.809  1.2264 9.1263  1.0321 1.682292       1.602867  
1 1 1 22  7   4  o 9.3640  1.1780 0.0000  0.0000  ?       ?       0.9212  0.2206  ?       ?      9.3640  1.1780 ?              ?         
1 1 1 22  7   5  o 7.3487  1.0934 0.6445  0.1568  0.3906  0.2432  0.8249  0.2050  5.8386  1.8556 8.8589  1.1572 -3.020274      2.186886  
1 1 1 22  7   6  o 7.2306  1.4425 0.0000  0.0000  ?       ?       0.5844  0.2012  ?       ?      7.2306  1.4425 ?              ?         
1 1 1 22  7   7  o 15.979  1.2983 2.7359  0.4149  2.7359  0.4149  ?       ?       15.979  1.2983 ?       ?      ?              ?         
1 1 1 22  7   8  o 12.766  0.9887 1.6304  0.2333  2.2864  0.4445  1.3809  0.2741  14.218  1.5630 11.315  1.2113 2.903782       1.977413  
1 1 1 22  7   9  o 9.7278  1.1380 0.9089  0.1994  1.6860  0.3835  0.6207  0.2335  12.201  1.5715 7.2549  1.6465 4.945798       2.276094  
1 1 1 22  8   0  o 14.462  1.0681 0.0000  0.0000  ?       ?       2.1686  0.3089  ?       ?      14.462  1.0681 ?              ?         
1 1 1 22  8   1  o 13.409  1.8968 2.0281  0.4867  1.3457  0.5964  3.3893  0.8423  10.099  2.8364 16.718  2.5191 -6.618857      3.793566  
1 1 1 22  8   2  o 16.442  1.2381 2.7181  0.2968  3.4304  0.7706  2.5941  0.3216  17.062  2.2581 15.823  1.0161 1.239072       2.476198  
1 1 1 22  8   3  o 9.6592  0.9943 1.0369  0.1756  0.6319  0.2442  1.4706  0.2527  7.4412  1.6802 11.877  1.0637 -4.436019      1.988636  
1 1 1 22  8   4  o 5.3655  1.6756 0.0000  0.0000  ?       ?       0.3236  0.1993  ?       ?      5.3655  1.6756 ?              ?         
1 1 1 22  8   6  o 4.6700  1.2761 0.1792  0.1562  0.2744  0.2925  0.1412  0.1847  5.2431  2.0015 4.0970  1.5836 1.146126       2.552172  
1 1 1 22  8   8  o 14.027  1.4228 2.1842  0.3992  2.1842  0.3992  ?       ?       14.027  1.4228 ?       ?      ?              ?         
1 1 1 22  9   0  o 2.8491  0.9600 -0.2506 0.1423  -0.1333 0.2381  -0.3158 0.1775  3.3627  1.5437 2.3356  1.1418 1.027140       1.920091  
1 1 1 22  9   1  o 11.228  1.7390 1.5368  0.2800  1.5260  0.3020  1.6031  0.7478  12.007  1.2575 10.450  3.2426 1.557056       3.477946  
1 1 1 22  9   2  o 10.124  1.1423 0.0000  0.0000  ?       ?       1.0761  0.2313  ?       ?      10.124  1.1423 ?              ?         
1 1 1 22  9   3  o 4.4397  1.3519 0.0014  0.2444  0.2586  0.2619  -1.7257 0.6787  5.0764  1.9058 3.8030  1.9180 1.273413       2.703800  
1 1 1 22  9   4  o 4.2050  1.4893 -1.4088 0.5062  -1.8064 0.6830  -0.9246 0.7539  3.7242  1.8827 4.6859  2.3082 -0.9616961     2.978677  
1 1 1 22  9   5  o 5.0711  2.3780 -0.2054 0.6112  -0.2054 0.6112  ?       ?       5.0711  2.3780 ?       ?      ?              ?         
1 1 1 22  9   6  o 11.054  1.0946 0.0000  0.0000  ?       ?       1.2979  0.2420  ?       ?      11.054  1.0946 ?              ?         
1 1 1 22  10  0  o 15.924  0.8786 2.5302  0.2713  2.0541  0.3373  3.4022  0.4565  13.949  1.2089 17.899  1.2752 -3.949796      1.757161  
1 1 1 22  10  1  o 5.0392  1.8169 0.2645  0.2348  0.2645  0.2348  ?       ?       5.0392  1.8169 ?       ?      ?              ?         
1 1 1 22  10  2  o 4.6755  1.2307 0.1991  0.1513  0.3228  0.2489  0.1267  0.1905  5.3364  1.8760 4.0146  1.5936 1.321846       2.461464  
1 1 1 22  10  3  o 6.4429  1.2386 0.4826  0.1606  0.4818  0.2639  0.4831  0.2024  6.3776  1.9158 6.5082  1.5704 -0.1306076     2.477144  
1 1 1 22  10  4  o 10.238  1.1008 0.0000  0.0000  ?       ?       1.1163  0.2254  ?       ?      10.238  1.1008 ?              ?         
1 1 1 22  10  5  o 10.037  0.9914 1.0000  0.1884  1.5286  0.3388  0.7633  0.2267  11.734  1.4436 8.3392  1.3591 3.395037       1.982723  
1 1 1 22  11  0  o 3.2118  1.0430 -0.1148 0.1548  -0.2466 0.2450  -0.0271 0.1998  3.0641  1.4602 3.3595  1.4897 -0.2953792     2.086004  
1 1 1 22  11  1  o 10.675  1.1584 0.0000  0.0000  ?       ?       1.2031  0.2473  ?       ?      10.675  1.1584 ?              ?         
1 1 1 22  11  2  o 6.3289  2.1315 0.5050  0.3196  0.5050  0.3196  ?       ?       6.3289  2.1315 ?       ?      ?              ?         
1 1 1 22  11  3  o 3.3679  1.0992 -0.1475 0.1793  -0.6144 0.3496  0.0190  0.2088  3.1402  1.5471 3.5955  1.5619 -0.4552846     2.198414  
1 1 1 22  12  0  o 4.5868  1.1506 0.0322  0.1691  0.5142  0.2600  -0.3215 0.2227  6.4705  1.8909 2.7031  1.3116 3.767427       2.301238  
1 1 1 22  12  1  o 6.0138  1.2548 0.3897  0.1662  0.6632  0.2697  0.2222  0.2111  7.3951  1.8309 4.6325  1.7163 2.762514       2.509562  
1 1 1 22  12  2  o 3.1562  1.5337 -0.4132 0.3064  -0.4132 0.3064  ?       ?       3.1562  1.5337 ?       ?      ?              ?         
1 1 1 22  13  0  o 5.2661  1.3434 0.2342  0.1818  0.5685  0.3179  0.0718  0.2216  6.6410  2.1227 3.8911  1.6471 2.749978       2.686742  
1 1 1 23  -27 0  f 11.071  2.6479 0.8599  0.8104  6.4543  1.6329  -0.9681 0.9335  17.039  4.6593 5.1029  2.5174 11.93631       5.295900  
1 1 1 23  -27 1  o 12.150  1.9634 2.4271  0.6246  3.9726  0.8406  0.5212  0.9335  17.479  2.4045 6.8207  3.1045 10.65847       3.926748  
1 1 1 23  -27 2  o 11.434  1.5250 2.2056  0.3949  0.2148  0.6930  3.1630  0.4806  5.9512  2.6990 16.916  1.4204 -10.96525      3.049971  
1 1 1 23  -27 3  o 11.582  1.4823 0.0000  0.0000  ?       ?       1.4974  0.3434  ?       ?      11.582  1.4823 ?              ?         
1 1 1 23  -26 2  o 10.245  1.8687 1.4568  0.3517  1.3151  0.7911  1.4917  0.3926  8.9932  3.3247 11.496  1.7074 -2.503227      3.737457  
1 1 1 23  -26 4  o 4.3501  2.1425 -0.8515 0.6614  -0.8515 0.6614  ?       ?       4.3501  2.1425 ?       ?      ?              ?         
1 1 1 23  -26 5  o 9.0723  2.3596 1.2792  0.5211  0.9084  0.6156  2.2162  0.9786  7.6556  2.9089 10.489  3.7162 -2.833290      4.719301  
1 1 1 23  -26 6  o 9.2476  1.7924 0.8587  0.2870  1.9833  0.6716  0.6073  0.3175  11.597  2.9001 6.8986  2.1073 4.697973       3.584894  
1 1 1 23  -26 7  o 3.9551  1.3880 -0.6694 0.2749  0.0030  0.6052  -0.8442 0.3086  5.3182  2.4497 2.5921  1.3057 2.726072       2.775938  
1 1 1 23  -25 0  o 15.765  1.6958 2.7278  0.4155  3.7677  0.9601  2.4881  0.4609  16.478  3.0263 15.052  1.5311 1.425759       3.391580  
1 1 1 23  -25 1  o 6.6580  2.1622 0.0000  0.0000  ?       ?       0.5439  0.3289  ?       ?      6.6580  2.1622 ?              ?         
1 1 1 23  -25 2  o 5.0822  1.6528 -0.2375 0.2892  0.5637  0.6815  -0.4135 0.3194  6.8843  2.8999 3.2802  1.5867 3.604070       3.305622  
1 1 1 23  -25 3  o 6.6365  2.0120 0.4514  0.3037  0.2756  1.4433  0.4595  0.3106  7.1284  3.4320 6.1446  2.1011 0.9837446      4.024098  
1 1 1 23  -25 4  o 4.3585  1.4738 -0.2439 0.2774  -0.1526 0.6285  -0.2659 0.3091  5.2239  2.4405 3.4932  1.6530 1.730702       2.947597  
1 1 1 23  -25 7  o 6.2685  1.7294 0.5111  0.3015  -1.4579 1.3022  0.6227  0.3100  5.5405  2.7702 6.9966  2.0712 -1.456096      3.458892  
1 1 1 23  -25 8  o 4.9167  1.6908 -0.5980 0.4723  -0.8584 0.5723  -0.0415 0.8366  3.9964  1.9715 5.8369  2.7475 -1.840457      3.381613  
1 1 1 23  -25 9  o 3.3416  1.1896 -0.8399 0.2753  -0.5536 0.5125  -0.9560 0.3264  4.0842  1.9842 2.5989  1.3127 1.485304       2.379144  
1 1 1 23  -24 0  o 5.6729  2.6305 -0.1527 0.7130  -0.1527 0.7130  ?       ?       5.6729  2.6305 ?       ?      ?              ?         
1 1 1 23  -24 1  o 16.192  2.3468 3.1686  0.7600  3.1686  0.7600  ?       ?       16.192  2.3468 ?       ?      ?              ?         
1 1 1 23  -24 2  o 17.341  2.3068 3.6162  0.8000  3.6162  0.8000  ?       ?       17.341  2.3068 ?       ?      ?              ?         
1 1 1 23  -24 3  o 10.652  2.0248 1.6866  0.3619  1.1916  1.2094  1.7353  0.3792  8.6651  3.7615 12.639  1.5003 -3.973616      4.049652  
1 1 1 23  -24 4  o 13.984  1.3894 0.0000  0.0000  ?       ?       2.1028  0.3886  ?       ?      13.984  1.3894 ?              ?         
1 1 1 23  -24 5  o 4.3527  1.6194 -1.0156 0.3503  -1.3207 1.2755  -0.9907 0.3643  5.8731  2.9083 2.8324  1.4252 3.040745       3.238747  
1 1 1 23  -24 6  o 11.074  1.8083 0.3109  0.5444  -1.1303 0.6276  4.6906  1.0940  4.0124  1.9957 18.137  3.0160 -14.12416      3.616530  
1 1 1 23  -24 7  o 10.547  1.2345 1.7119  0.3595  -0.8422 0.6113  3.0624  0.4445  4.2443  2.0872 16.850  1.3190 -12.60551      2.469038  
1 1 1 23  -24 10 o 8.6597  1.6853 0.8190  0.2753  1.5708  0.5542  0.5727  0.3172  10.617  2.6220 6.7027  2.1181 3.914030       3.370679  
1 1 1 23  -24 11 o 5.4842  2.4006 0.2198  0.5009  0.2198  0.5009  ?       ?       5.4842  2.4006 ?       ?      ?              ?         
1 1 1 23  -23 1  o 8.2981  3.1924 0.9273  0.7488  0.9273  0.7488  ?       ?       8.2981  3.1924 ?       ?      ?              ?         
1 1 1 23  -23 2  o 19.658  1.2834 0.0000  0.0000  ?       ?       4.0877  0.5046  ?       ?      19.658  1.2834 ?              ?         
1 1 1 23  -23 3  o 12.569  2.7534 2.4880  0.7412  3.2909  1.2360  2.0371  0.9262  13.777  4.1477 11.361  3.6222 2.415937       5.506707  
1 1 1 23  -23 4  o 12.232  3.6124 0.0000  0.0000  ?       ?       2.3437  0.9439  ?       ?      12.232  3.6124 ?              ?         
1 1 1 23  -23 7  f 7.7359  1.4470 0.8484  0.2944  -0.2152 0.5999  1.1857  0.3378  5.1228  2.3898 10.349  1.6322 -5.226099      2.893977  
1 1 1 23  -23 8  o 4.8272  1.4978 0.0657  0.2834  -0.7835 0.6534  0.2624  0.3146  4.4585  2.1822 5.1958  2.0523 -0.7372785     2.995685  
1 1 1 23  -23 9  o 7.6880  2.8484 0.8141  0.5814  0.8141  0.5814  ?       ?       7.6880  2.8484 ?       ?      ?              ?         
1 1 1 23  -23 10 o 7.0111  1.9991 0.0000  0.0000  ?       ?       0.6080  0.2941  ?       ?      7.0111  1.9991 ?              ?         
1 1 1 23  -23 11 o 6.3600  1.4541 -0.0489 0.2383  1.3462  0.5068  -0.4451 0.2701  9.8673  2.5502 2.8526  1.3978 7.014649       2.908174  
1 1 1 23  -23 12 o 3.2167  1.5360 0.0000  0.0000  ?       ?       -0.2675 0.2745  ?       ?      3.2167  1.5360 ?              ?         
1 1 1 23  -22 0  o 13.098  1.7404 2.1281  0.3536  1.9386  0.7746  2.1780  0.3974  11.873  3.1924 14.323  1.3873 -2.450281      3.480791  
1 1 1 23  -22 1  o 15.067  2.3314 2.9960  0.4254  3.3030  1.4046  2.9650  0.4463  13.395  4.4681 16.739  1.3333 -3.343662      4.662744  
1 1 1 23  -22 2  o 16.587  2.0369 3.4983  0.6410  3.4166  0.8200  3.6265  1.0278  16.898  2.4264 16.277  3.2725 0.6210041      4.073875  
1 1 1 23  -22 3  o 5.5529  2.6173 -0.4005 0.7641  -0.4005 0.7641  ?       ?       5.5529  2.6173 ?       ?      ?              ?         
1 1 1 23  -22 4  o 11.627  1.6637 1.8736  0.3090  1.1841  0.6700  2.0600  0.3483  9.2602  3.0858 13.993  1.2446 -4.732844      3.327354  
1 1 1 23  -22 5  o 6.1269  2.7179 0.1342  0.6659  0.1342  0.6659  ?       ?       6.1269  2.7179 ?       ?      ?              ?         
1 1 1 23  -22 6  o 4.9768  1.6556 -0.2044 0.3022  0.1196  0.7437  -0.2684 0.3307  6.2662  2.8213 3.6874  1.7333 2.578815       3.311191  
1 1 1 23  -22 7  o 4.4866  1.4632 -0.1070 0.2787  -0.5636 0.6010  0.0180  0.3145  4.6228  2.2230 4.3505  1.9033 0.2723465      2.926489  
1 1 1 23  -22 8  o 4.0833  1.8279 0.0000  0.0000  ?       ?       -0.0521 0.3081  ?       ?      4.0833  1.8279 ?              ?         
1 1 1 23  -22 9  o 12.212  1.4101 0.0000  0.0000  ?       ?       1.6188  0.3444  ?       ?      12.212  1.4101 ?              ?         
1 1 1 23  -22 10 o 7.6310  1.5973 0.8023  0.2642  0.4965  0.5383  0.8993  0.3033  6.5146  2.6425 8.7475  1.7951 -2.232874      3.194540  
1 1 1 23  -22 11 o 2.5795  1.2948 0.0000  0.0000  ?       ?       -0.7674 0.2917  ?       ?      2.5795  1.2948 ?              ?         
1 1 1 23  -22 12 o 4.7136  2.3829 -2.1703 1.0892  -2.1703 1.0892  ?       ?       4.7136  2.3829 ?       ?      ?              ?         
1 1 1 23  -22 13 o 6.2708  1.4032 0.1597  0.2248  1.1467  0.4346  -0.2008 0.2626  9.2587  2.3438 3.2829  1.5436 5.975763       2.806387  
1 1 1 23  -21 0  o 12.781  1.6713 0.7948  0.6068  -1.3785 0.7418  5.1933  1.0553  4.4747  2.2163 21.088  2.5021 -16.61303      3.342542  
1 1 1 23  -21 1  o 19.150  1.3285 4.2599  0.4599  3.2542  0.7762  4.8040  0.5709  16.885  2.2985 21.415  1.3329 -4.529634      2.656971  
1 1 1 23  -21 2  f 6.6990  2.8607 0.2883  0.6788  0.2883  0.6788  ?       ?       6.6990  2.8607 ?       ?      ?              ?         
1 1 1 23  -21 4  o 5.0952  1.6291 0.0432  0.2817  -0.6379 0.8084  0.1373  0.3005  5.4294  2.6029 4.7610  1.9597 0.6683264      3.258119  
1 1 1 23  -21 5  o 6.4121  2.0491 0.0000  0.0000  ?       ?       0.4749  0.2963  ?       ?      6.4121  2.0491 ?              ?         
1 1 1 23  -21 6  o 7.8563  1.4777 0.8704  0.2779  -0.0733 0.6145  1.1129  0.3116  5.5562  2.5263 10.156  1.5338 -4.600033      2.955418  
1 1 1 23  -21 7  o 5.5602  1.5966 0.2649  0.2660  -0.0645 0.5711  0.3561  0.3006  5.3774  2.4424 5.7430  2.0570 -0.3656354     3.193183  
1 1 1 23  -21 8  o 5.0649  1.5644 -0.3873 0.2684  0.6700  0.5745  -0.6826 0.3036  7.3374  2.8036 2.7923  1.3888 4.545124       3.128702  
1 1 1 23  -21 10 o 5.0296  2.4772 -1.0908 0.8810  -1.0908 0.8810  ?       ?       5.0296  2.4772 ?       ?      ?              ?         
1 1 1 23  -21 11 o 5.3140  1.7117 -0.0201 0.4113  0.2331  0.4922  -0.6062 0.7490  5.6270  2.4205 5.0009  2.4210 0.6261220      3.423466  
1 1 1 23  -21 13 o 2.4051  1.2026 0.0000  0.0000  ?       ?       -0.6249 0.2464  ?       ?      2.4051  1.2026 ?              ?         
1 1 1 23  -20 0  o 18.582  1.1989 3.4721  0.4019  4.3692  0.7865  3.1550  0.4676  19.838  1.9821 17.326  1.3493 2.512890       2.397829  
1 1 1 23  -20 1  o 14.657  2.3974 2.5077  0.7028  2.5077  0.7028  ?       ?       14.657  2.3974 ?       ?      ?              ?         
1 1 1 23  -20 2  o 8.8557  1.5629 1.1412  0.3146  0.0394  0.6819  1.4393  0.3547  6.1065  2.7269 11.605  1.5281 -5.498437      3.125875  
1 1 1 23  -20 3  o 10.245  1.6875 1.6056  0.3588  0.2560  0.7965  1.9492  0.4019  6.9361  3.0318 13.553  1.4828 -6.616992      3.375023  
1 1 1 23  -20 4  o 13.144  2.8387 2.1476  0.7250  2.1476  0.7250  ?       ?       13.144  2.8387 ?       ?      ?              ?         
1 1 1 23  -20 6  o 4.6639  2.2503 -0.6737 0.6289  -0.6737 0.6289  ?       ?       4.6639  2.2503 ?       ?      ?              ?         
1 1 1 23  -20 7  o 7.1207  1.8447 0.0000  0.0000  ?       ?       0.5850  0.2648  ?       ?      7.1207  1.8447 ?              ?         
1 1 1 23  -20 8  o 6.5594  2.6693 0.4182  0.5513  0.4182  0.5513  ?       ?       6.5594  2.6693 ?       ?      ?              ?         
1 1 1 23  -20 9  o 7.4815  3.2991 0.5572  0.9617  0.5572  0.9617  ?       ?       7.4815  3.2991 ?       ?      ?              ?         
1 1 1 23  -20 10 o 4.5972  2.2646 0.0000  0.0000  ?       ?       -1.1158 0.7482  ?       ?      4.5972  2.2646 ?              ?         
1 1 1 23  -20 11 o 5.8013  1.9258 0.0000  0.0000  ?       ?       0.3895  0.2609  ?       ?      5.8013  1.9258 ?              ?         
1 1 1 23  -20 12 o 2.9526  1.4293 0.0000  0.0000  ?       ?       -0.3623 0.2609  ?       ?      2.9526  1.4293 ?              ?         
1 1 1 23  -20 13 o 5.5317  1.3715 0.3658  0.2203  -0.2562 0.4679  0.5429  0.2497  4.3636  2.0542 6.6997  1.8176 -2.336083      2.742928  
1 1 1 23  -20 14 o 13.405  1.5761 2.0294  0.4225  2.0294  0.4225  ?       ?       13.405  1.5761 ?       ?      ?              ?         
1 1 1 23  -19 0  o 13.483  3.0431 2.2860  0.8012  2.2860  0.8012  ?       ?       13.483  3.0431 ?       ?      ?              ?         
1 1 1 23  -19 1  o 18.045  1.6089 3.3536  0.4517  4.2550  1.0803  3.1626  0.4972  18.751  2.8806 17.338  1.4339 1.413088       3.217756  
1 1 1 23  -19 2  o 9.6040  1.3518 1.4436  0.3302  -0.6854 0.6654  2.1393  0.3803  4.9052  2.3539 14.303  1.3296 -9.397751      2.703500  
1 1 1 23  -19 3  o 10.908  1.6751 1.5468  0.3072  1.0953  0.6561  1.6736  0.3476  9.2030  3.0536 12.613  1.3780 -3.409602      3.350152  
1 1 1 23  -19 4  o 9.1949  1.4873 1.2496  0.2923  0.1655  0.5953  1.5939  0.3355  6.0983  2.6431 12.292  1.3648 -6.193195      2.974659  
1 1 1 23  -19 5  o 6.3957  1.7579 0.3589  0.2729  0.5019  0.6098  0.3231  0.3052  7.1161  2.8427 5.6752  2.0687 1.440842       3.515767  
1 1 1 23  -19 6  o 11.586  1.4683 1.3243  0.2782  1.9180  0.6189  1.1740  0.3115  12.646  2.5366 10.525  1.4797 2.120967       2.936649  
1 1 1 23  -19 7  o 10.363  2.8245 1.3917  0.6013  1.3917  0.6013  ?       ?       10.363  2.8245 ?       ?      ?              ?         
1 1 1 23  -19 8  o 10.546  2.3807 1.3549  0.5729  2.7132  1.0093  0.7092  0.6959  13.421  3.6600 7.6710  3.0454 5.749996       4.761316  
1 1 1 23  -19 9  o 12.709  1.3226 1.2053  0.2701  3.3948  0.6457  0.7409  0.2974  17.425  1.8528 7.9935  1.8880 9.431816       2.645276  
1 1 1 23  -19 11 o 6.6332  1.4246 -0.0278 0.2514  1.3416  0.4979  -0.4963 0.2912  10.297  2.4501 2.9698  1.4543 7.326829       2.849251  
1 1 1 23  -19 12 o 4.7056  1.4510 0.0639  0.2192  0.2180  0.4577  0.0180  0.2497  5.5069  2.3503 3.9043  1.7022 1.602526       2.901928  
1 1 1 23  -19 13 o 17.994  1.5068 3.5417  0.5423  3.5417  0.5423  ?       ?       17.994  1.5068 ?       ?      ?              ?         
1 1 1 23  -19 14 o 7.8383  2.2777 0.8172  0.3782  0.8172  0.3782  ?       ?       7.8383  2.2777 ?       ?      ?              ?         
1 1 1 23  -19 15 o 4.9883  1.3392 0.2769  0.1941  -1.4482 0.7676  0.3947  0.2006  4.2082  2.1072 5.7684  1.6533 -1.560239      2.678431  
1 1 1 23  -18 0  o 14.704  1.6399 3.3478  0.6269  -1.4482 1.0730  5.8331  0.7724  5.8297  2.8416 23.578  1.6380 -17.74826      3.279860  
1 1 1 23  -18 1  o 15.675  1.2559 2.3159  0.3197  3.1609  0.7436  2.1243  0.3541  16.990  2.1883 14.360  1.2331 2.630323       2.511838  
1 1 1 23  -18 2  o 4.4569  1.4816 -0.1434 0.2459  -0.6367 0.6784  -0.0688 0.2639  5.0835  2.4243 3.8303  1.7038 1.253127       2.963145  
1 1 1 23  -18 3  o 6.9785  2.9158 0.3646  0.6800  0.3646  0.6800  ?       ?       6.9785  2.9158 ?       ?      ?              ?         
1 1 1 23  -18 4  o 9.9371  1.5870 0.0000  0.0000  ?       ?       1.0517  0.3154  ?       ?      9.9371  1.5870 ?              ?         
1 1 1 23  -18 5  o 14.415  1.5347 2.7337  0.3655  1.3386  0.5918  3.5942  0.4648  10.279  2.8022 18.551  1.2527 -8.271440      3.069452  
1 1 1 23  -18 6  o 5.2245  2.5469 -1.0593 0.8633  -1.0593 0.8633  ?       ?       5.2245  2.5469 ?       ?      ?              ?         
1 1 1 23  -18 7  o 7.5566  3.0369 0.0000  0.0000  ?       ?       0.5862  0.7018  ?       ?      7.5566  3.0369 ?              ?         
1 1 1 23  -18 8  o 8.6192  1.6531 0.0000  0.0000  ?       ?       0.8269  0.2748  ?       ?      8.6192  1.6531 ?              ?         
1 1 1 23  -18 9  o 6.1428  1.6511 0.1691  0.2298  0.8913  0.5573  0.0212  0.2523  8.2840  2.8144 4.0017  1.7272 4.282292       3.302162  
1 1 1 23  -18 10 o 4.9470  1.5489 0.0587  0.2723  -0.2964 0.6092  0.1473  0.3044  5.1002  2.3885 4.7937  1.9726 0.3064408      3.097733  
1 1 1 23  -18 11 o 3.7193  1.8530 -1.1602 0.5522  -1.1602 0.5522  ?       ?       3.7193  1.8530 ?       ?      ?              ?         
1 1 1 23  -18 12 o 8.4311  1.5601 0.0000  0.0000  ?       ?       0.7969  0.2532  ?       ?      8.4311  1.5601 ?              ?         
1 1 1 23  -18 13 o 5.0460  1.3108 0.2638  0.1965  -0.1651 0.3795  0.4207  0.2296  4.1364  1.9185 5.9555  1.7866 -1.819108      2.621539  
1 1 1 23  -18 14 f 8.7016  3.1918 1.2247  0.7275  1.2247  0.7275  ?       ?       8.7016  3.1918 ?       ?      ?              ?         
1 1 1 23  -18 15 o 9.8382  1.8722 1.5005  0.4071  0.9391  0.6792  1.8153  0.5086  7.7060  3.0247 11.970  2.2072 -4.264436      3.744389  
1 1 1 23  -17 0  o 15.234  1.5808 2.9015  0.3878  1.7486  0.6961  3.4205  0.4671  12.213  2.8911 18.254  1.2793 -6.040735      3.161538  
1 1 1 23  -17 1  o 19.553  1.2793 0.0000  0.0000  ?       ?       3.9264  0.5003  ?       ?      19.553  1.2793 ?              ?         
1 1 1 23  -17 2  f 5.2822  1.4982 0.1549  0.2601  -1.3090 0.7164  0.3773  0.2792  4.5445  2.2384 6.0200  1.9919 -1.475509      2.996358  
1 1 1 23  -17 3  o 21.605  1.2694 0.0000  0.0000  ?       ?       4.8139  0.5485  ?       ?      21.605  1.2694 ?              ?         
1 1 1 23  -17 4  o 16.157  1.2110 2.3134  0.3086  3.6579  0.7674  2.0542  0.3370  18.213  2.1068 14.101  1.1949 4.111749       2.422075  
1 1 1 23  -17 5  o 4.7447  1.6718 -0.5024 0.2969  -0.4009 0.9447  -0.5135 0.3127  6.3420  2.9709 3.1473  1.5341 3.194721       3.343548  
1 1 1 23  -17 6  o 10.115  1.5032 0.1053  0.4671  -1.5078 0.5758  3.2102  0.7988  3.5958  1.8093 16.635  2.4010 -13.03881      3.006393  
1 1 1 23  -17 7  f 3.3868  1.5912 0.0000  0.0000  ?       ?       -0.2518 0.2780  ?       ?      3.3868  1.5912 ?              ?         
1 1 1 23  -17 8  o 8.3512  1.3117 1.0742  0.2496  -0.2616 0.5558  1.4116  0.2793  5.0476  2.3336 11.655  1.1984 -6.607329      2.623331  
1 1 1 23  -17 9  o 14.102  1.6023 2.2947  0.3512  2.3832  0.7654  2.2711  0.3952  13.558  2.9066 14.646  1.3493 -1.087601      3.204530  
1 1 1 23  -17 11 o 7.7904  2.6554 0.7794  0.4961  0.7794  0.4961  ?       ?       7.7904  2.6554 ?       ?      ?              ?         
1 1 1 23  -17 12 o 8.4047  1.3307 1.0182  0.2311  0.2609  0.4418  1.3036  0.2712  5.7038  2.3647 11.106  1.2211 -5.401818      2.661321  
1 1 1 23  -17 14 o 14.466  1.2174 2.3433  0.3309  2.3370  0.4063  2.3558  0.5702  14.719  1.3803 14.214  2.0057 0.5055656      2.434712  
1 1 1 23  -17 15 o 4.3837  1.4329 -0.0073 0.1747  0.1639  0.5698  -0.0250 0.1836  5.5512  2.4855 3.2161  1.4268 2.335060       2.865865  
1 1 1 23  -16 0  o 27.385  1.3623 0.0000  0.0000  ?       ?       7.7229  0.7462  ?       ?      27.385  1.3623 ?              ?         
1 1 1 23  -16 1  o 16.535  2.2728 2.9626  0.7516  2.9626  0.7516  ?       ?       16.535  2.2728 ?       ?      ?              ?         
1 1 1 23  -16 2  o 24.761  1.1296 6.4861  0.5475  5.7447  0.8329  7.0502  0.7266  23.375  1.7816 26.147  1.3894 -2.771677      2.259300  
1 1 1 23  -16 3  o 21.027  1.2291 0.0000  0.0000  ?       ?       4.5322  0.5169  ?       ?      21.027  1.2291 ?              ?         
1 1 1 23  -16 4  o 12.196  2.1582 1.2721  0.5409  3.5216  1.0512  0.4621  0.6308  17.078  3.1962 7.3153  2.9010 9.762421       4.316411  
1 1 1 23  -16 5  o 2.9447  1.4442 0.0000  0.0000  ?       ?       -0.5371 0.2895  ?       ?      2.9447  1.4442 ?              ?         
1 1 1 23  -16 7  o 14.264  1.1335 1.8269  0.2760  2.9527  0.6149  1.5428  0.3089  16.383  1.8768 12.145  1.2718 4.238058       2.267090  
1 1 1 23  -16 8  o 5.6230  1.5915 0.2569  0.2729  -0.6921 0.7130  0.4198  0.2954  5.0756  2.4360 6.1704  2.0489 -1.094708      3.183098  
1 1 1 23  -16 9  o 6.0559  2.5681 0.2159  0.5404  0.2159  0.5404  ?       ?       6.0559  2.5681 ?       ?      ?              ?         
1 1 1 23  -16 10 o 4.0584  1.3586 -0.2204 0.2144  -0.0880 0.5046  -0.2496 0.2368  5.0761  2.3026 3.0407  1.4427 2.035409       2.717223  
1 1 1 23  -16 11 o 5.2813  1.4804 0.2471  0.2173  0.0777  0.4560  0.2969  0.2472  5.2594  2.2965 5.3032  1.8689 -0.4375410E-01 2.960852  
1 1 1 23  -16 12 o 5.4224  2.2957 0.1834  0.4307  0.1834  0.4307  ?       ?       5.4224  2.2957 ?       ?      ?              ?         
1 1 1 23  -16 13 o 3.6929  1.2679 -0.5331 0.2901  -0.4322 0.3716  -0.6905 0.4641  3.6179  1.7417 3.7679  1.8430 -0.1500456     2.535785  
1 1 1 23  -15 0  f 22.448  1.1311 5.2812  0.4729  5.0825  0.8263  5.3779  0.5767  21.975  1.8802 22.922  1.2580 -0.9477520     2.262172  
1 1 1 23  -15 1  o 23.188  1.1669 5.7691  0.5155  4.9643  0.8311  6.2722  0.6572  21.670  1.9177 24.707  1.3300 -3.037283      2.333766  
1 1 1 23  -15 2  o 22.880  1.1444 5.4453  0.4941  5.4836  0.8522  5.4259  0.6063  22.786  1.8700 22.975  1.3196 -0.1887589     2.288763  
1 1 1 23  -15 3  o 10.642  2.3277 1.2489  0.5178  1.8024  0.9230  0.9948  0.6255  12.011  3.5778 9.2736  2.9787 2.737148       4.655468  
1 1 1 23  -15 4  o 3.6539  1.6802 0.0000  0.0000  ?       ?       -0.1890 0.2834  ?       ?      3.6539  1.6802 ?              ?         
1 1 1 23  -15 5  o 6.0541  2.0190 0.0000  0.0000  ?       ?       0.3828  0.2868  ?       ?      6.0541  2.0190 ?              ?         
1 1 1 23  -15 6  o 12.502  1.1925 0.0000  0.0000  ?       ?       1.6152  0.2982  ?       ?      12.502  1.1925 ?              ?         
1 1 1 23  -15 7  o 8.6032  1.3542 1.1563  0.3250  -1.6015 0.8302  1.6555  0.3532  4.6582  2.3140 12.548  1.4074 -7.889906      2.708385  
1 1 1 23  -15 8  f 11.038  1.3302 1.0746  0.2508  2.0419  0.5523  0.8234  0.2814  13.478  2.0488 8.5971  1.6972 4.881078       2.660426  
1 1 1 23  -15 9  o 12.702  1.2750 0.0000  0.0000  ?       ?       1.6837  0.3239  ?       ?      12.702  1.2750 ?              ?         
1 1 1 23  -15 11 o 8.7091  1.2737 1.1556  0.2302  0.0915  0.4505  1.5316  0.2678  5.2879  2.2957 12.130  1.1040 -6.842476      2.547308  
1 1 1 23  -15 12 f 3.9749  1.3783 -0.7428 0.3605  -1.1311 0.6267  -0.5508 0.4407  4.0963  2.0309 3.8535  1.8640 0.2428420      2.756665  
1 1 1 23  -15 13 o 4.1946  1.9126 -0.1217 0.3578  -0.1217 0.3578  ?       ?       4.1946  1.9126 ?       ?      ?              ?         
1 1 1 23  -15 14 o 4.4622  1.2363 0.1094  0.1984  -0.6330 0.4020  0.3483  0.2281  3.4486  1.6948 5.4759  1.8005 -2.027266      2.472673  
1 1 1 23  -15 15 o 4.7659  2.1213 0.0264  0.4096  0.0264  0.4096  ?       ?       4.7659  2.1213 ?       ?      ?              ?         
1 1 1 23  -14 0  o 23.364  1.1633 5.9029  0.5135  4.7201  0.8215  6.6613  0.6578  21.200  1.9374 25.528  1.2884 -4.327457      2.326649  
1 1 1 23  -14 1  o 24.165  1.1064 6.1025  0.5059  5.8458  0.8568  6.2399  0.6267  23.632  1.8129 24.699  1.2688 -1.066486      2.212759  
1 1 1 23  -14 2  o 9.6257  2.0168 0.4838  0.5080  2.3397  0.8818  -0.4379 0.6215  14.015  3.2129 5.2360  2.4386 8.779377       4.033540  
1 1 1 23  -14 3  o 6.4737  1.8733 -0.2497 0.2779  1.1029  0.8229  -0.4239 0.2953  9.7354  3.4118 3.2120  1.5479 6.523474       3.746548  
1 1 1 23  -14 4  o 8.3079  1.7734 0.6375  0.2630  1.0733  0.6176  0.5409  0.2907  9.5890  2.9410 7.0268  1.9824 2.562219       3.546751  
1 1 1 23  -14 5  o 11.233  1.5312 1.3202  0.2711  1.4956  0.6167  1.2782  0.3019  11.331  2.7460 11.135  1.3554 0.1960936      3.062310  
1 1 1 23  -14 6  o 13.455  1.5877 0.5523  0.2726  5.2990  1.0811  0.2301  0.2816  21.707  2.4901 5.2030  1.9703 16.50436       3.175382  
1 1 1 23  -14 7  o 6.4287  1.5218 0.4861  0.2398  -0.0926 0.5608  0.6156  0.2653  5.4464  2.4512 7.4110  1.8042 -1.964602      3.043620  
1 1 1 23  -14 8  o 9.5615  1.4620 0.0000  0.0000  ?       ?       0.9688  0.2796  ?       ?      9.5615  1.4620 ?              ?         
1 1 1 23  -14 9  o 3.6825  1.6463 0.0000  0.0000  ?       ?       -0.0705 0.2491  ?       ?      3.6825  1.6463 ?              ?         
1 1 1 23  -14 10 o 7.8497  2.5167 0.7491  0.4467  0.7491  0.4467  ?       ?       7.8497  2.5167 ?       ?      ?              ?         
1 1 1 23  -14 11 o 11.136  2.7264 1.5950  0.6032  1.5950  0.6032  ?       ?       11.136  2.7264 ?       ?      ?              ?         
1 1 1 23  -14 12 o 3.2315  1.6091 -0.9187 0.4135  -0.9187 0.4135  ?       ?       3.2315  1.6091 ?       ?      ?              ?         
1 1 1 23  -14 14 o 5.8543  1.4421 0.1229  0.1982  0.9270  0.4365  -0.0859 0.2224  8.3680  2.4517 3.3406  1.5191 5.027462       2.884193  
1 1 1 23  -13 0  o 11.685  2.8921 1.5594  0.6731  1.5594  0.6731  ?       ?       11.685  2.8921 ?       ?      ?              ?         
1 1 1 23  -13 1  o 19.779  1.6321 4.2130  0.6324  4.0154  0.9827  4.3526  0.8261  19.236  2.5542 20.322  2.0326 -1.085958      3.264260  
1 1 1 23  -13 2  o 12.834  1.8543 1.8647  0.4588  1.7447  0.6694  1.9710  0.6299  12.350  2.7777 13.318  2.4573 -0.9680538     3.708639  
1 1 1 23  -13 3  o 13.364  1.7902 1.8192  0.3028  2.2380  0.9109  1.7671  0.3211  13.584  3.3656 13.144  1.2216 0.4407454      3.580432  
1 1 1 23  -13 4  o 24.005  1.2400 0.0000  0.0000  ?       ?       5.9052  0.5953  ?       ?      24.005  1.2400 ?              ?         
1 1 1 23  -13 5  o 20.603  1.1595 4.4145  0.4735  4.5454  0.7232  4.3163  0.6265  20.816  1.7370 20.389  1.5363 0.4275017      2.318912  
1 1 1 23  -13 6  o 23.390  1.3205 5.4346  0.4855  6.4648  1.1432  5.2079  0.5363  24.243  2.3578 22.536  1.1898 1.707378       2.641006  
1 1 1 23  -13 7  o 3.0096  1.4412 0.0000  0.0000  ?       ?       -0.3119 0.2461  ?       ?      3.0096  1.4412 ?              ?         
1 1 1 23  -13 8  o 9.5439  1.4608 1.1589  0.2403  0.7623  0.4924  1.2829  0.2754  7.9831  2.6455 11.105  1.2398 -3.121527      2.921603  
1 1 1 23  -13 9  o 3.4836  1.2295 -0.6241 0.2176  -0.2840 0.4894  -0.7080 0.2429  4.6526  2.1658 2.3145  1.1647 2.338071       2.459095  
1 1 1 23  -13 11 o 6.4152  1.6726 0.4456  0.2875  0.5742  0.4063  0.3167  0.4068  6.9612  2.4013 5.8692  2.3289 1.092040       3.345156  
1 1 1 23  -13 13 o 11.874  1.4270 1.6204  0.2712  1.6717  0.5723  1.6055  0.3080  11.438  2.5652 12.310  1.2511 -0.8727865     2.854057  
1 1 1 23  -13 14 o 3.9888  1.8118 -0.0883 0.3144  -0.0883 0.3144  ?       ?       3.9888  1.8118 ?       ?      ?              ?         
1 1 1 23  -12 0  o 12.678  3.3252 1.8734  0.8536  1.8734  0.8536  ?       ?       12.678  3.3252 ?       ?      ?              ?         
1 1 1 23  -12 1  o 25.974  1.3592 6.7335  0.6814  5.9171  0.8410  8.2938  1.1626  23.876  1.7611 28.072  2.0707 -4.195669      2.718321  
1 1 1 23  -12 2  o 5.8921  1.4869 0.3323  0.2413  -0.5003 0.5744  0.5106  0.2658  4.9121  2.3038 6.8721  1.8803 -1.959961      2.973739  
1 1 1 23  -12 3  o 22.018  1.2540 5.0667  0.4619  5.0698  0.9625  5.0658  0.5265  21.754  2.2122 22.282  1.1816 -0.5275631     2.507971  
1 1 1 23  -12 4  o 13.723  1.2548 1.9142  0.2826  2.0908  0.6176  1.8675  0.3178  13.928  2.2173 13.519  1.1754 0.4091797      2.509551  
1 1 1 23  -12 5  o 15.283  1.9363 3.3762  0.5057  1.1916  0.9076  4.3599  0.6090  10.049  3.5770 20.518  1.4842 -10.46885      3.872657  
1 1 1 23  -12 6  o 20.311  1.0589 4.4833  0.4083  3.3236  0.6251  5.3458  0.5391  17.770  1.7589 22.853  1.1795 -5.082567      2.117757  
1 1 1 23  -12 8  o 12.556  1.0899 1.2167  0.2293  2.7315  0.5373  0.8795  0.2535  15.956  1.6836 9.1552  1.3844 6.800778       2.179712  
1 1 1 23  -12 9  o 8.3737  1.4321 0.9004  0.2220  0.5423  0.4674  1.0047  0.2523  6.9609  2.5580 9.7864  1.2888 -2.825480      2.864276  
1 1 1 23  -12 10 o 10.806  1.5751 1.3383  0.3207  1.4474  0.5245  1.2731  0.4053  11.008  2.4465 10.604  1.9846 0.4037828      3.150234  
1 1 1 23  -12 11 o 6.0780  1.7166 0.0000  0.0000  ?       ?       0.4184  0.2178  ?       ?      6.0780  1.7166 ?              ?         
1 1 1 23  -12 12 o 14.964  0.8131 2.0033  0.2207  3.2433  0.4420  1.5917  0.2547  17.536  1.2603 12.393  1.0276 5.142944       1.626146  
1 1 1 23  -12 13 o 5.7022  1.0545 0.3906  0.1583  -0.1150 0.2821  0.6232  0.1913  3.7326  1.7010 7.6718  1.2467 -3.939141      2.108915  
1 1 1 23  -12 14 o 7.0306  0.9489 0.7213  0.1526  -0.0882 0.2674  1.1126  0.1859  3.6853  1.6731 10.376  0.8958 -6.690539      1.897852  
1 1 1 23  -11 0  o 5.8274  1.8671 -0.3241 0.4824  -1.1360 0.8528  0.0579  0.5849  5.4540  2.6289 6.2008  2.6520 -0.7468534     3.734159  
1 1 1 23  -11 1  o 39.388  1.2972 16.107  1.0210  15.215  1.4255  17.047  1.4631  38.245  1.8636 40.530  1.8049 -2.285084      2.594375  
1 1 1 23  -11 2  o 17.358  1.0615 3.0183  0.3293  3.2821  0.6374  2.9222  0.3846  17.759  1.7947 16.957  1.1340 0.8015766      2.122948  
1 1 1 23  -11 3  o 5.7825  2.6953 -0.5223 0.7610  -0.5223 0.7610  ?       ?       5.7825  2.6953 ?       ?      ?              ?         
1 1 1 23  -11 4  o 8.5559  1.6816 0.9283  0.2946  0.1627  0.7339  1.0754  0.3217  6.9360  2.9686 10.176  1.5805 -3.239893      3.363111  
1 1 1 23  -11 5  f 14.362  1.1587 2.0399  0.3137  2.4967  0.5649  1.8362  0.3773  15.387  1.8357 13.337  1.4143 2.050338       2.317369  
1 1 1 23  -11 6  o 12.101  1.1525 0.0000  0.0000  ?       ?       1.4966  0.2789  ?       ?      12.101  1.1525 ?              ?         
1 1 1 23  -11 7  o 8.4362  1.3467 1.0011  0.2384  0.0996  0.4759  1.3032  0.2755  5.6265  2.3988 11.246  1.2249 -5.619443      2.693439  
1 1 1 23  -11 8  o 13.455  1.0089 1.7699  0.2409  2.2104  0.4847  1.6253  0.2776  14.356  1.6881 12.555  1.1055 1.800727       2.017847  
1 1 1 23  -11 9  o 12.809  1.0704 0.0000  0.0000  ?       ?       1.6959  0.2742  ?       ?      12.809  1.0704 ?              ?         
1 1 1 23  -11 10 o 12.757  1.6281 0.0000  0.0000  ?       ?       1.7435  0.4154  ?       ?      12.757  1.6281 ?              ?         
1 1 1 23  -11 11 o 6.6660  1.5565 0.0000  0.0000  ?       ?       0.4965  0.2039  ?       ?      6.6660  1.5565 ?              ?         
1 1 1 23  -11 12 o 6.3110  1.7197 0.3209  0.2239  0.6842  0.6233  0.2670  0.2399  7.5076  2.9075 5.1143  1.8372 2.393296       3.439375  
1 1 1 23  -11 13 o 5.6098  1.0513 0.3850  0.1418  0.0314  0.2539  0.5451  0.1709  4.0258  1.7352 7.1939  1.1875 -3.168060      2.102670  
1 1 1 23  -11 14 o 5.1237  1.0872 0.2342  0.1532  -0.0987 0.2194  0.5511  0.2140  3.2897  1.4994 6.9576  1.5747 -3.667879      2.174332  
1 1 1 23  -10 0  o 30.286  1.3882 9.0629  0.7932  8.2039  0.9551  10.972  1.4240  28.235  1.6913 32.337  2.2018 -4.102468      2.776387  
1 1 1 23  -10 1  o 36.252  1.2216 13.446  0.8814  11.972  1.1833  15.283  1.3209  34.035  1.7383 38.470  1.7169 -4.435436      2.443235  
1 1 1 23  -10 2  o 14.745  1.1385 2.1630  0.2858  2.4003  0.5978  2.0926  0.3254  15.136  1.9749 14.353  1.1336 0.7821579      2.277095  
1 1 1 23  -10 4  o 14.635  1.6793 2.5769  0.3907  1.9250  0.7744  2.7995  0.4525  12.773  3.0659 16.498  1.3714 -3.725709      3.358698  
1 1 1 23  -10 5  o 15.945  1.1207 2.6803  0.3521  2.3302  0.5194  2.9778  0.4788  14.904  1.7426 16.986  1.4095 -2.082173      2.241303  
1 1 1 23  -10 6  f 5.1504  1.3095 0.1878  0.2184  -0.8424 0.4840  0.4512  0.2447  3.8535  1.8842 6.4473  1.8190 -2.593833      2.618939  
1 1 1 23  -10 8  o 6.7005  1.1380 0.5657  0.2165  -0.5589 0.4283  0.9518  0.2510  3.8520  1.8583 9.5490  1.3140 -5.697017      2.275921  
1 1 1 23  -10 9  o 16.968  1.7754 3.1448  0.6025  3.1448  0.6025  ?       ?       16.968  1.7754 ?       ?      ?              ?         
1 1 1 23  -10 10 o 15.721  0.8782 2.6232  0.2573  2.4251  0.4437  2.7236  0.3158  15.143  1.4650 16.299  0.9687 -1.156745      1.756326  
1 1 1 23  -10 12 o 5.0154  2.3858 -0.4694 0.6514  -0.4694 0.6514  ?       ?       5.0154  2.3858 ?       ?      ?              ?         
1 1 1 23  -10 13 o 2.1522  1.0561 0.0000  0.0000  ?       ?       -0.2919 0.1551  ?       ?      2.1522  1.0561 ?              ?         
1 1 1 23  -10 14 o 7.9923  1.2416 0.6803  0.1985  0.6803  0.1985  ?       ?       7.9923  1.2416 ?       ?      ?              ?         
1 1 1 23  -9  0  o 25.706  1.0209 6.7427  0.5035  6.7550  0.8394  6.7359  0.6293  25.650  1.6362 25.763  1.2214 -0.1125317     2.041830  
1 1 1 23  -9  1  o 30.839  1.3944 0.0000  0.0000  ?       ?       9.7107  0.8601  ?       ?      30.839  1.3944 ?              ?         
1 1 1 23  -9  2  o 14.828  1.0373 1.6576  0.2486  3.4638  0.6208  1.3128  0.2713  18.296  1.6966 11.360  1.1939 6.935890       2.074531  
1 1 1 23  -9  3  o 32.284  1.6265 11.205  1.0429  10.650  1.5410  11.674  1.4167  31.395  2.4541 33.172  2.1354 -1.776941      3.253098  
1 1 1 23  -9  4  f 21.087  0.9757 4.7119  0.3980  3.5899  0.5869  5.6672  0.5416  18.602  1.5775 23.573  1.1487 -4.971230      1.951461  
1 1 1 23  -9  6  o 20.659  1.1156 0.0000  0.0000  ?       ?       4.3549  0.4610  ?       ?      20.659  1.1156 ?              ?         
1 1 1 23  -9  7  o 4.9236  2.1866 -0.0764 0.4327  -0.0764 0.4327  ?       ?       4.9236  2.1866 ?       ?      ?              ?         
1 1 1 23  -9  8  o 11.515  1.0301 1.3392  0.2124  1.5339  0.4135  1.2695  0.2476  11.938  1.7319 11.093  1.1159 0.8452511      2.060263  
1 1 1 23  -9  9  o 4.6232  1.4210 -0.0336 0.2432  0.2008  0.3910  -0.1814 0.3105  5.4447  2.2373 3.8016  1.7525 1.643029       2.841967  
1 1 1 23  -9  10 o 3.8808  1.1802 -0.0035 0.1723  -0.2946 0.3125  0.1236  0.2065  3.5578  1.6760 4.2038  1.6620 -0.6459389     2.360315  
1 1 1 23  -9  11 o 2.6121  0.9198 -0.6333 0.1886  -0.7814 0.2668  -0.4854 0.2666  2.4092  1.2137 2.8150  1.3824 -0.4057896     1.839543  
1 1 1 23  -9  12 o 9.0379  0.9994 1.0178  0.1547  0.4472  0.2380  1.4357  0.2036  6.2451  1.8041 11.831  0.8607 -5.585667      1.998896  
1 1 1 23  -9  13 o 8.3642  0.7591 0.7441  0.1207  0.6802  0.1995  0.7810  0.1515  8.0150  1.2447 8.7133  0.8693 -0.6983404     1.518201  
1 1 1 23  -9  14 o 2.5561  1.1871 -0.1089 0.1459  -0.1089 0.1459  ?       ?       2.5561  1.1871 ?       ?      ?              ?         
1 1 1 23  -8  0  o 19.087  1.0440 0.0000  0.0000  ?       ?       3.6824  0.3985  ?       ?      19.087  1.0440 ?              ?         
1 1 1 23  -8  1  f 3.1289  1.4671 0.0000  0.0000  ?       ?       -0.2301 0.2324  ?       ?      3.1289  1.4671 ?              ?         
1 1 1 23  -8  2  o 22.656  0.9502 5.1163  0.4018  5.6051  0.7235  4.8984  0.4831  23.339  1.5501 21.973  1.0993 1.366331       1.900334  
1 1 1 23  -8  3  o 24.991  1.4339 6.3545  0.6534  7.1844  1.2312  6.0291  0.7709  25.838  2.3825 24.145  1.5964 1.692928       2.867850  
1 1 1 23  -8  4  o 15.828  0.9680 0.0000  0.0000  ?       ?       2.5408  0.3064  ?       ?      15.828  0.9680 ?              ?         
1 1 1 23  -8  5  o 21.512  0.9168 4.8356  0.3854  4.2777  0.5900  5.2507  0.5089  20.339  1.4504 22.685  1.1218 -2.345360      1.833562  
1 1 1 23  -8  6  o 7.6131  1.3385 0.7027  0.1939  0.3795  0.4008  0.8015  0.2216  6.3875  2.3654 8.8387  1.2535 -2.451214      2.677008  
1 1 1 23  -8  7  o 4.3779  1.9909 -0.1685 0.3820  -0.1685 0.3820  ?       ?       4.3779  1.9909 ?       ?      ?              ?         
1 1 1 23  -8  9  o 10.092  1.6193 0.0000  0.0000  ?       ?       1.0972  0.3268  ?       ?      10.092  1.6193 ?              ?         
1 1 1 23  -8  11 o 6.7392  1.3176 0.5244  0.1829  0.5314  0.2449  0.5156  0.2751  6.8115  1.7788 6.6669  1.9443 0.1445775      2.635193  
1 1 1 23  -8  12 o 17.278  0.8607 0.0000  0.0000  ?       ?       3.0639  0.2974  ?       ?      17.278  0.8607 ?              ?         
1 1 1 23  -8  13 o 7.8971  0.6875 0.6722  0.1027  0.5485  0.1651  0.7502  0.1311  7.2278  1.1425 8.5663  0.7651 -1.338456      1.374997  
1 1 1 23  -7  0  o 11.353  2.3734 1.4061  0.5214  1.4061  0.5214  ?       ?       11.353  2.3734 ?       ?      ?              ?         
1 1 1 23  -7  1  o 21.545  0.9213 4.7219  0.3780  4.7484  0.6413  4.7077  0.4678  21.530  1.4893 21.559  1.0850 -0.2809715E-01 1.842654  
1 1 1 23  -7  2  f 13.853  1.0201 0.0000  0.0000  ?       ?       1.9435  0.2826  ?       ?      13.853  1.0201 ?              ?         
1 1 1 23  -7  3  o 13.312  1.7393 2.7040  0.4352  0.3663  0.8068  3.6636  0.5169  7.7250  3.1985 18.900  1.3675 -11.17483      3.478589  
1 1 1 23  -7  4  o 16.590  0.8961 2.4670  0.2544  3.5484  0.5568  2.1816  0.2860  18.517  1.5036 14.663  0.9754 3.853753       1.792224  
1 1 1 23  -7  6  o 5.2938  1.4210 0.0917  0.1777  0.5279  0.4044  -0.0127 0.1979  7.0606  2.3975 3.5269  1.5261 3.533664       2.842025  
1 1 1 23  -7  7  f 6.0581  1.6844 0.0000  0.0000  ?       ?       0.4024  0.2114  ?       ?      6.0581  1.6844 ?              ?         
1 1 1 23  -7  9  o 4.8644  1.8948 0.0000  0.0000  ?       ?       0.1929  0.2655  ?       ?      4.8644  1.8948 ?              ?         
1 1 1 23  -7  10 o 6.8842  1.0487 0.5742  0.1460  0.2470  0.2303  0.7939  0.1887  5.0058  1.7999 8.7625  1.0768 -3.756698      2.097370  
1 1 1 23  -7  11 o 10.602  1.6486 1.6626  0.3183  0.7268  0.6731  1.9323  0.3613  7.7031  3.0135 13.501  1.3379 -5.798311      3.297189  
1 1 1 23  -7  12 o 10.221  0.9601 1.0797  0.1963  1.0797  0.1963  ?       ?       10.221  0.9601 ?       ?      ?              ?         
1 1 1 23  -7  13 o 18.219  0.7356 3.4983  0.2641  2.8923  0.3792  4.0688  0.3679  16.594  1.1425 19.845  0.9270 -3.250990      1.471294  
1 1 1 23  -6  0  f 23.834  1.0514 5.7919  0.5000  5.5727  0.6798  6.0503  0.7381  23.355  1.4554 24.312  1.5179 -0.9575958     2.102895  
1 1 1 23  -6  1  f 24.166  0.9747 6.0485  0.4634  4.9469  0.6671  7.0759  0.6443  21.955  1.5193 26.377  1.2213 -4.422539      1.949308  
1 1 1 23  -6  2  o 19.390  1.1244 4.2269  0.3885  2.9787  0.6622  4.8819  0.4797  16.851  1.9649 21.929  1.0937 -5.078051      2.248766  
1 1 1 23  -6  3  o 5.1075  1.6608 -0.4855 0.2499  0.4169  0.7109  -0.6127 0.2669  7.5455  3.0464 2.6695  1.3240 4.875978       3.321664  
1 1 1 23  -6  4  o 8.2803  1.2645 0.0000  0.0000  ?       ?       0.7030  0.2094  ?       ?      8.2803  1.2645 ?              ?         
1 1 1 23  -6  5  o 7.2881  1.3808 0.0000  0.0000  ?       ?       0.5640  0.1940  ?       ?      7.2881  1.3808 ?              ?         
1 1 1 23  -6  7  o 7.8591  1.9959 0.7015  0.3144  0.7015  0.3144  ?       ?       7.8591  1.9959 ?       ?      ?              ?         
1 1 1 23  -6  8  o 5.3188  1.8690 0.2891  0.2471  0.2891  0.2471  ?       ?       5.3188  1.8690 ?       ?      ?              ?         
1 1 1 23  -6  9  o 6.9853  1.1870 0.5034  0.1812  0.2163  0.2412  0.8754  0.2745  4.8916  1.8302 9.0791  1.5120 -4.187481      2.373971  
1 1 1 23  -6  10 o 11.927  0.8291 0.0000  0.0000  ?       ?       1.4531  0.1978  ?       ?      11.927  0.8291 ?              ?         
1 1 1 23  -6  11 o 5.6293  1.8903 0.0000  0.0000  ?       ?       0.3487  0.2514  ?       ?      5.6293  1.8903 ?              ?         
1 1 1 23  -6  12 o 13.675  0.6066 1.8622  0.1599  2.1432  0.2715  1.7130  0.1978  14.403  0.9424 12.948  0.7640 1.454758       1.213182  
1 1 1 23  -6  13 o 12.832  0.6520 1.7361  0.1612  1.5595  0.2574  1.8500  0.2067  12.221  1.0533 13.444  0.7689 -1.223096      1.304086  
1 1 1 23  -5  0  o 7.3658  2.2547 0.0000  0.0000  ?       ?       0.5782  0.3632  ?       ?      7.3658  2.2547 ?              ?         
1 1 1 23  -5  1  o 23.462  1.0063 5.4168  0.4621  4.5730  0.5850  6.8169  0.7536  21.143  1.3835 25.781  1.4615 -4.637859      2.012526  
1 1 1 23  -5  2  o 11.190  1.4447 1.3863  0.3039  1.1585  0.4823  1.5362  0.3914  10.193  2.4023 12.187  1.6056 -1.993761      2.889421  
1 1 1 23  -5  3  o 7.5772  2.3452 0.1641  0.6158  0.2165  0.7149  0.0132  1.2126  7.0114  2.9625 8.1429  3.6364 -1.131498      4.690417  
1 1 1 23  -5  4  o 15.879  0.9601 0.0000  0.0000  ?       ?       2.5591  0.3049  ?       ?      15.879  0.9601 ?              ?         
1 1 1 23  -5  5  o 15.248  0.8558 2.3875  0.2362  2.3642  0.4379  2.3970  0.2806  15.119  1.4482 15.378  0.9123 -0.2592688     1.711546  
1 1 1 23  -5  6  o 14.350  0.8378 2.2073  0.2265  1.4068  0.3252  2.9607  0.3155  11.638  1.3973 17.063  0.9246 -5.424895      1.675516  
1 1 1 23  -5  7  o 5.6830  1.0232 0.3822  0.1447  -0.0472 0.2525  0.5921  0.1765  3.8007  1.6813 7.5653  1.1665 -3.764538      2.046365  
1 1 1 23  -5  8  f 13.235  0.8903 0.0000  0.0000  ?       ?       1.7926  0.2357  ?       ?      13.235  0.8903 ?              ?         
1 1 1 23  -5  9  o 3.8683  1.0386 0.0256  0.1357  -0.2534 0.1989  0.2684  0.1856  2.7075  1.2963 5.0291  1.6231 -2.321671      2.077236  
1 1 1 23  -5  10 f 9.6832  0.6728 0.9294  0.1274  1.1474  0.2088  0.8002  0.1607  10.541  0.9906 8.8250  0.9105 1.716405       1.345501  
1 1 1 23  -5  11 o 5.1939  1.1789 0.3056  0.1421  0.3708  0.1725  0.1681  0.2506  5.7642  1.4866 4.6236  1.8301 1.140582       2.357797  
1 1 1 23  -5  13 o 8.5093  0.9496 0.8455  0.1440  0.3738  0.2023  1.3304  0.2051  5.6879  1.6698 11.331  0.9050 -5.642729      1.899243  
1 1 1 23  -4  0  o 11.123  1.2649 1.0472  0.2668  2.8960  0.4797  0.2192  0.3211  16.821  1.4260 5.4253  2.0897 11.39570       2.529841  
1 1 1 23  -4  1  o 18.808  0.9823 3.6283  0.3678  3.2069  0.5152  4.0664  0.5253  17.670  1.4578 19.946  1.3168 -2.276211      1.964517  
1 1 1 23  -4  2  o 21.077  1.3988 4.9021  0.5245  4.1679  0.9512  5.2228  0.6287  19.611  2.4252 22.543  1.3944 -2.932964      2.797502  
1 1 1 23  -4  3  f 13.973  2.2777 2.8490  0.6972  3.7265  0.8245  0.6466  1.3062  18.597  2.2169 9.3486  3.9795 9.248227       4.555303  
1 1 1 23  -4  5  o 18.445  1.2725 0.0000  0.0000  ?       ?       3.4982  0.4694  ?       ?      18.445  1.2725 ?              ?         
1 1 1 23  -4  6  o 7.0943  1.6443 0.0000  0.0000  ?       ?       0.5539  0.2289  ?       ?      7.0943  1.6443 ?              ?         
1 1 1 23  -4  7  o 13.092  1.1235 1.7715  0.2942  1.7715  0.2942  ?       ?       13.092  1.1235 ?       ?      ?              ?         
1 1 1 23  -4  8  o 5.7514  1.3280 0.0000  0.0000  ?       ?       0.3599  0.1498  ?       ?      5.7514  1.3280 ?              ?         
1 1 1 23  -4  9  o 14.043  0.7544 1.9848  0.2088  1.7193  0.2691  2.3865  0.3310  12.904  1.0429 15.181  1.0903 -2.276910      1.508716  
1 1 1 23  -4  10 o 6.9937  0.8170 0.5190  0.1063  0.5145  0.1778  0.5216  0.1326  6.8681  1.3425 7.1192  0.9313 -0.2511449     1.633920  
1 1 1 23  -4  11 o 8.1911  0.7366 0.6972  0.1112  0.6982  0.2002  0.6967  0.1337  8.1336  1.2304 8.2485  0.8102 -0.1148872     1.473237  
1 1 1 23  -4  12 o 9.2623  0.6905 0.8341  0.1200  1.0539  0.2194  0.7403  0.1433  10.037  1.0928 8.4878  0.8444 1.549037       1.381016  
1 1 1 23  -4  13 o 7.2539  1.4644 0.5953  0.2050  0.5953  0.2050  ?       ?       7.2539  1.4644 ?       ?      ?              ?         
1 1 1 23  -3  0  o 12.113  1.1698 1.3775  0.2565  2.4476  0.4412  0.8313  0.3152  15.449  1.4280 8.7775  1.8532 6.671609       2.339541  
1 1 1 23  -3  1  o 18.666  0.9514 3.5701  0.3551  3.4751  0.4979  3.6685  0.5067  18.411  1.3521 18.921  1.3389 -0.5101013     1.902853  
1 1 1 23  -3  3  o 10.697  1.8611 1.7613  0.3607  1.9709  0.3786  -0.2983 1.1868  13.831  1.3687 7.5636  3.4615 6.267128       3.722267  
1 1 1 23  -3  4  o 5.5659  2.5848 -0.4293 0.6918  -0.4293 0.6918  ?       ?       5.5659  2.5848 ?       ?      ?              ?         
1 1 1 23  -3  5  o 12.696  0.8363 1.6174  0.2095  2.0308  0.3243  1.3213  0.2745  14.063  1.1532 11.328  1.2116 2.734788       1.672654  
1 1 1 23  -3  6  o 6.3479  1.7633 0.4490  0.2317  0.4490  0.2317  ?       ?       6.3479  1.7633 ?       ?      ?              ?         
1 1 1 23  -3  7  o 10.674  0.8175 1.1669  0.1732  1.3521  0.2642  1.0272  0.2294  11.406  1.1584 9.9424  1.1538 1.463110       1.634970  
1 1 1 23  -3  8  o 5.5580  1.0396 0.3347  0.1208  0.2277  0.1675  0.4505  0.1742  4.6843  1.5431 6.4316  1.3937 -1.747305      2.079277  
1 1 1 23  -3  11 o 3.4666  0.9042 0.0499  0.1083  -0.3372 0.1980  0.2151  0.1293  2.4829  1.2121 4.4504  1.3421 -1.967524      1.808429  
1 1 1 23  -3  12 f 4.1197  2.0536 -1.3183 0.6825  -1.3183 0.6825  ?       ?       4.1197  2.0536 ?       ?      ?              ?         
1 1 1 23  -3  13 f 7.5047  1.5983 0.6411  0.2328  0.6411  0.2328  ?       ?       7.5047  1.5983 ?       ?      ?              ?         
1 1 1 23  -2  0  o 4.8858  1.4305 0.0839  0.2259  0.1556  0.3524  0.0339  0.2942  5.2960  2.1422 4.4756  1.8963 0.8203754      2.860922  
1 1 1 23  -2  1  o 8.6836  1.1821 0.6634  0.2110  1.6234  0.3613  0.1666  0.2599  12.546  1.4398 4.8210  1.8753 7.725025       2.364252  
1 1 1 23  -2  2  o 7.5102  1.3079 0.6072  0.1980  0.8048  0.2929  0.4411  0.2686  8.6185  1.7603 6.4019  1.9350 2.216594       2.615893  
1 1 1 23  -2  3  o 26.825  1.0387 7.4618  0.5561  7.8172  0.7760  7.0866  0.7974  27.518  1.4099 26.131  1.5258 1.387409       2.077472  
1 1 1 23  -2  4  o 10.714  2.3034 0.8347  0.5873  -0.0091 0.6958  2.9270  1.0956  6.3292  2.7966 15.099  3.6607 -8.770246      4.606724  
1 1 1 23  -2  6  o 8.3288  1.0092 0.7448  0.1635  0.6694  0.2330  0.8180  0.2295  7.8153  1.5457 8.8423  1.2980 -1.027000      2.018401  
1 1 1 23  -2  8  o 8.3240  0.7429 0.7105  0.1229  0.7677  0.1866  0.6667  0.1634  8.6087  1.0839 8.0392  1.0164 0.5695219      1.485894  
1 1 1 23  -2  10 o 3.7932  1.0140 0.0199  0.1149  0.2854  0.1947  -0.1218 0.1422  5.1055  1.6636 2.4809  1.1598 2.624560       2.027946  
1 1 1 23  -2  11 o 10.131  0.7169 0.9682  0.1318  1.3154  0.2594  0.8472  0.1531  11.182  1.1598 9.0806  0.8429 2.101551       1.433785  
1 1 1 23  -2  12 o 12.622  1.3455 0.0000  0.0000  ?       ?       1.7314  0.3397  ?       ?      12.622  1.3455 ?              ?         
1 1 1 23  -2  13 o 7.1416  1.8534 0.6214  0.2670  0.6214  0.2670  ?       ?       7.1416  1.8534 ?       ?      ?              ?         
1 1 1 23  -1  0  o 16.353  1.0074 2.7424  0.3274  2.3373  0.4474  3.2094  0.4803  15.038  1.4875 17.669  1.3591 -2.631125      2.014894  
1 1 1 23  -1  1  o 18.165  0.9572 3.3786  0.3455  3.5547  0.5243  3.2435  0.4593  18.558  1.4127 17.772  1.2922 0.7858620      1.914484  
1 1 1 23  -1  2  o 22.946  0.9164 5.3673  0.4184  5.8091  0.6318  5.0223  0.5584  23.764  1.3293 22.127  1.2617 1.637238       1.832727  
1 1 1 23  -1  3  o 19.724  0.8513 3.9364  0.3332  3.5666  0.4390  4.4391  0.5118  18.657  1.1765 20.791  1.2308 -2.133961      1.702642  
1 1 1 23  -1  4  o 7.6382  2.1038 0.2772  0.2105  0.2265  0.2149  1.4861  1.0488  4.8682  1.7397 10.408  3.8311 -5.540030      4.207566  
1 1 1 23  -1  5  o 11.575  2.2622 1.3146  0.5551  0.5465  0.6530  3.3143  1.0537  7.3788  2.9436 15.772  3.4358 -8.393213      4.524311  
1 1 1 23  -1  6  o 9.0142  1.0500 0.0000  0.0000  ?       ?       0.8386  0.1893  ?       ?      9.0142  1.0500 ?              ?         
1 1 1 23  -1  7  o 7.2734  0.9123 0.5973  0.1273  0.1986  0.1760  1.0344  0.1843  4.4946  1.5776 10.052  0.9166 -5.557481      1.824608  
1 1 1 23  -1  8  o 3.9470  1.0302 0.0523  0.1172  0.2999  0.1951  -0.0874 0.1465  5.2294  1.6619 2.6646  1.2181 2.564797       2.060491  
1 1 1 23  -1  9  o 3.1190  1.2993 0.0000  0.0000  ?       ?       0.0340  0.1344  ?       ?      3.1190  1.2993 ?              ?         
1 1 1 23  -1  10 o 2.3928  1.1962 -0.6154 0.2399  -0.6154 0.2399  ?       ?       2.3928  1.1962 ?       ?      ?              ?         
1 1 1 23  -1  12 o 9.3366  1.4642 0.9496  0.2734  0.9496  0.2734  ?       ?       9.3366  1.4642 ?       ?      ?              ?         
1 1 1 23  0   0  o 13.582  0.9350 1.9227  0.2471  1.4135  0.3469  2.4469  0.3520  11.683  1.4847 15.482  1.1368 -3.799052      1.869920  
1 1 1 23  0   1  o 17.735  1.3336 0.0000  0.0000  ?       ?       3.2360  0.4730  ?       ?      17.735  1.3336 ?              ?         
1 1 1 23  0   2  o 11.170  1.1576 0.0000  0.0000  ?       ?       1.2773  0.2586  ?       ?      11.170  1.1576 ?              ?         
1 1 1 23  0   4  o 4.7817  1.6547 0.2289  0.1931  0.2289  0.1931  ?       ?       4.7817  1.6547 ?       ?      ?              ?         
1 1 1 23  0   5  o 6.3608  2.0063 -0.4792 0.5432  -1.2965 0.6873  0.8810  0.8867  4.2818  2.1238 8.4398  3.4044 -4.158010      4.012592  
1 1 1 23  0   6  o 6.7303  1.2672 0.0000  0.0000  ?       ?       0.4862  0.1643  ?       ?      6.7303  1.2672 ?              ?         
1 1 1 23  0   7  o 13.743  1.0088 1.9517  0.2773  1.9517  0.2773  ?       ?       13.743  1.0088 ?       ?      ?              ?         
1 1 1 23  0   8  o 11.429  1.0845 1.3583  0.2479  1.3583  0.2479  ?       ?       11.429  1.0845 ?       ?      ?              ?         
1 1 1 23  0   9  o 7.4475  1.0873 0.0000  0.0000  ?       ?       0.5793  0.1620  ?       ?      7.4475  1.0873 ?              ?         
1 1 1 23  0   11 o 9.2021  1.0986 0.0000  0.0000  ?       ?       0.8923  0.2022  ?       ?      9.2021  1.0986 ?              ?         
1 1 1 23  0   12 o 6.2293  1.2161 0.2828  0.1474  0.9238  0.3246  0.1163  0.1655  8.6739  1.9219 3.7847  1.4905 4.889251       2.432134  
1 1 1 23  1   0  o 16.399  0.7977 2.7218  0.2596  2.5710  0.3424  2.9255  0.3979  15.884  1.0779 16.914  1.1763 -1.029672      1.595479  
1 1 1 23  1   1  o 10.236  0.8896 1.0418  0.1788  1.2844  0.2881  0.8898  0.2281  11.166  1.2901 9.3068  1.2252 1.858835       1.779196  
1 1 1 23  1   2  o 11.154  0.8574 1.2720  0.1900  1.4966  0.2847  1.0916  0.2551  12.042  1.1820 10.267  1.2423 1.774320       1.714809  
1 1 1 23  1   5  o 9.2830  0.7738 0.8974  0.1410  0.6989  0.1981  1.1012  0.2007  8.2016  1.2075 10.364  0.9682 -2.162832      1.547690  
1 1 1 23  1   6  f 6.6082  2.0646 0.2227  0.5196  0.2730  0.6401  0.1254  0.8899  6.4386  2.7646 6.7778  3.0670 -0.3392181     4.129141  
1 1 1 23  1   7  f 11.620  0.7542 1.4182  0.1728  1.1809  0.2487  1.6397  0.2402  10.625  1.1702 12.615  0.9520 -1.989190      1.508498  
1 1 1 23  1   8  o 4.9990  1.0731 0.2860  0.1291  0.0769  0.2174  0.3999  0.1605  3.9848  1.6558 6.0131  1.3653 -2.028253      2.146100  
1 1 1 23  1   10 o 5.7590  1.0967 0.3048  0.1375  0.6840  0.2378  0.1142  0.1686  7.7044  1.5967 3.8136  1.5037 3.890738       2.193319  
1 1 1 23  1   11 o 12.319  0.8609 1.5474  0.1981  1.8588  0.3615  1.4136  0.2369  13.038  1.3864 11.599  1.0211 1.439077       1.721850  
1 1 1 23  1   12 o 3.3938  1.6394 -0.3930 0.3365  -0.3930 0.3365  ?       ?       3.3938  1.6394 ?       ?      ?              ?         
1 1 1 23  2   0  o 17.284  1.0753 3.0545  0.3717  3.0545  0.3717  ?       ?       17.284  1.0753 ?       ?      ?              ?         
1 1 1 23  2   2  o 6.6010  1.1009 0.4905  0.1440  0.3795  0.2152  0.5805  0.1938  5.8651  1.7224 7.3369  1.3716 -1.471797      2.201769  
1 1 1 23  2   3  f 10.703  0.7732 1.1734  0.1636  1.2683  0.2549  1.1069  0.2134  11.047  1.1536 10.360  1.0299 0.6867743      1.546430  
1 1 1 23  2   5  o 6.0535  0.9735 0.3110  0.1286  0.7598  0.2213  0.0823  0.1580  8.4901  1.3035 3.6169  1.4462 4.873203       1.947015  
1 1 1 23  2   6  o 7.3334  1.0991 0.0000  0.0000  ?       ?       0.5596  0.1612  ?       ?      7.3334  1.0991 ?              ?         
1 1 1 23  2   7  o 8.7084  2.3236 1.0080  0.5214  0.7918  0.6304  1.4764  0.9278  7.7946  2.9490 9.6221  3.5917 -1.827430      4.647261  
1 1 1 23  2   8  o 7.4118  1.0709 0.5764  0.1479  0.7689  0.2549  0.4786  0.1816  8.2667  1.5989 6.5569  1.4250 1.709773       2.141715  
1 1 1 23  2   9  o 7.6706  1.2079 0.0000  0.0000  ?       ?       0.6282  0.1853  ?       ?      7.6706  1.2079 ?              ?         
1 1 1 23  2   10 f 5.7453  0.9485 0.0415  0.1527  0.9231  0.2776  -0.3410 0.1829  9.1664  1.5144 2.3241  1.1425 6.842291       1.896978  
1 1 1 23  2   11 o 2.6429  1.3215 -0.7229 0.2955  -0.7229 0.2955  ?       ?       2.6429  1.3215 ?       ?      ?              ?         
1 1 1 23  3   0  o 12.312  1.0608 0.0000  0.0000  ?       ?       1.5590  0.2612  ?       ?      12.312  1.0608 ?              ?         
1 1 1 23  3   1  o 8.3714  0.8710 0.7283  0.1444  0.7404  0.2206  0.7192  0.1911  8.4099  1.3115 8.3328  1.1465 0.7709122E-01  1.741962  
1 1 1 23  3   2  o 12.936  1.5727 0.5493  0.1975  0.3996  0.2010  4.7826  1.0690  5.9896  1.6331 19.882  2.6883 -13.89257      3.145455  
1 1 1 23  3   3  o 9.8177  0.7803 0.9957  0.1495  0.7324  0.2047  1.2970  0.2189  8.3903  1.2197 11.245  0.9734 -2.854746      1.560504  
1 1 1 23  3   4  o 6.3744  1.0795 0.4184  0.1326  0.6082  0.2249  0.3173  0.1642  7.3912  1.5691 5.3575  1.4829 2.033651       2.158918  
1 1 1 23  3   5  o 8.1033  1.0179 0.0000  0.0000  ?       ?       0.6794  0.1650  ?       ?      8.1033  1.0179 ?              ?         
1 1 1 23  3   6  f 6.2943  1.1195 0.3930  0.1412  0.6951  0.2421  0.2372  0.1739  7.8689  1.5942 4.7197  1.5721 3.149201       2.238950  
1 1 1 23  3   8  o 6.4115  2.9348 0.0000  0.0000  ?       ?       0.1873  0.8536  ?       ?      6.4115  2.9348 ?              ?         
1 1 1 23  3   9  o 3.9141  1.2789 -0.0155 0.1723  -0.9254 0.6121  0.0627  0.1795  4.1970  2.0672 3.6313  1.5064 0.5656958      2.557868  
1 1 1 23  3   10 o 6.5693  2.0492 0.5445  0.2981  0.5445  0.2981  ?       ?       6.5693  2.0492 ?       ?      ?              ?         
1 1 1 23  4   0  o 5.6657  1.5227 0.2856  0.1609  0.2037  0.5819  0.2924  0.1674  6.1566  2.6395 5.1749  1.5190 0.9817371      3.045393  
1 1 1 23  4   2  o 10.537  0.7477 1.1219  0.1558  1.3143  0.2434  0.9883  0.2028  11.280  1.0788 9.7937  1.0355 1.486236       1.495311  
1 1 1 23  4   3  o 17.067  1.0479 3.0182  0.3577  3.0182  0.3577  ?       ?       17.067  1.0479 ?       ?      ?              ?         
1 1 1 23  4   4  o 2.4504  1.2175 -0.5267 0.2305  -0.5267 0.2305  ?       ?       2.4504  1.2175 ?       ?      ?              ?         
1 1 1 23  4   5  f 8.5070  0.9883 0.6820  0.1531  1.0972  0.2921  0.5248  0.1797  10.095  1.4470 6.9195  1.3466 3.175087       1.976679  
1 1 1 23  4   6  o 3.7453  1.0634 0.0469  0.1395  -0.2387 0.2353  0.2018  0.1733  3.0380  1.4399 4.4526  1.5652 -1.414569      2.126758  
1 1 1 23  4   7  o 12.465  1.2408 1.6599  0.3093  1.6599  0.3093  ?       ?       12.465  1.2408 ?       ?      ?              ?         
1 1 1 23  4   8  o 3.1020  1.4056 0.0000  0.0000  ?       ?       -0.0735 0.1875  ?       ?      3.1020  1.4056 ?              ?         
1 1 1 23  4   10 o 5.1293  1.7329 -0.3294 0.5106  0.0078  0.6265  -0.9964 0.8810  5.3660  2.4796 4.8927  2.4214 0.4733853      3.465739  
1 1 1 23  5   0  o 10.563  1.0967 1.1519  0.2317  1.1519  0.2317  ?       ?       10.563  1.0967 ?       ?      ?              ?         
1 1 1 23  5   1  o 6.0336  0.9997 0.4201  0.1288  0.1822  0.1961  0.6004  0.1707  4.4645  1.6544 7.6027  1.1227 -3.138125      1.999342  
1 1 1 23  5   2  o 9.0745  0.7813 0.8502  0.1390  0.8927  0.2214  0.8226  0.1786  9.2281  1.1998 8.9209  1.0012 0.3072462      1.562641  
1 1 1 23  5   3  o 9.7977  1.2168 1.0086  0.2384  1.0086  0.2384  ?       ?       9.7977  1.2168 ?       ?      ?              ?         
1 1 1 23  5   4  o 6.3378  1.1625 0.4494  0.1453  0.4957  0.2374  0.4218  0.1836  6.5493  1.7704 6.1262  1.5071 0.4230733      2.324985  
1 1 1 23  5   5  o 2.9733  1.3518 0.0000  0.0000  ?       ?       -0.0817 0.1759  ?       ?      2.9733  1.3518 ?              ?         
1 1 1 23  5   6  o 13.003  0.8389 1.8056  0.2144  1.4159  0.2981  2.2228  0.3084  11.465  1.3000 14.541  1.0606 -3.075227      1.677786  
1 1 1 23  5   7  o 5.6249  1.2733 0.3665  0.1615  0.3050  0.2685  0.4014  0.2021  5.3400  1.9410 5.9098  1.6484 -0.5697880     2.546523  
1 1 1 23  5   8  o 5.0370  1.6497 0.0000  0.0000  ?       ?       0.2915  0.1915  ?       ?      5.0370  1.6497 ?              ?         
1 1 1 23  5   9  f 2.9556  1.3801 0.0000  0.0000  ?       ?       -0.1404 0.2007  ?       ?      2.9556  1.3801 ?              ?         
1 1 1 23  6   0  o 4.7419  1.6534 -1.3089 0.5109  -1.9000 0.6478  -0.3360 0.8310  3.6126  1.8264 5.8713  2.7567 -2.258629      3.306888  
1 1 1 23  6   1  o 4.4818  1.7020 0.1764  0.2107  0.1764  0.2107  ?       ?       4.4818  1.7020 ?       ?      ?              ?         
1 1 1 23  6   2  o 10.231  0.7790 1.0467  0.1540  1.2703  0.2616  0.9282  0.1905  10.997  1.1894 9.4650  1.0063 1.531922       1.557988  
1 1 1 23  6   3  o 16.997  1.1260 0.0000  0.0000  ?       ?       3.0272  0.3828  ?       ?      16.997  1.1260 ?              ?         
1 1 1 23  6   4  o 3.9059  1.6783 0.0329  0.2362  0.0329  0.2362  ?       ?       3.9059  1.6783 ?       ?      ?              ?         
1 1 1 23  6   5  o 12.316  0.8087 1.5475  0.1946  1.9303  0.3200  1.3229  0.2451  13.446  1.1899 11.186  1.0955 2.260387       1.617398  
1 1 1 23  6   6  o 7.0402  1.8490 0.5873  0.2637  0.5873  0.2637  ?       ?       7.0402  1.8490 ?       ?      ?              ?         
1 1 1 23  6   7  o 6.2126  1.4826 0.0000  0.0000  ?       ?       0.4452  0.1819  ?       ?      6.2126  1.4826 ?              ?         
1 1 1 23  6   8  o 6.5929  2.2715 0.5724  0.3635  0.5724  0.3635  ?       ?       6.5929  2.2715 ?       ?      ?              ?         
1 1 1 23  7   0  o 6.3835  1.3618 0.0000  0.0000  ?       ?       0.4482  0.1687  ?       ?      6.3835  1.3618 ?              ?         
1 1 1 23  7   1  o 2.2566  1.1148 0.0000  0.0000  ?       ?       -0.3908 0.1847  ?       ?      2.2566  1.1148 ?              ?         
1 1 1 23  7   2  o 14.248  2.0808 2.8090  0.5772  3.3046  0.7722  2.1815  0.8689  16.538  2.3346 11.958  3.4451 4.580191       4.161566  
1 1 1 23  7   3  o 10.262  1.6385 1.0968  0.2187  1.6370  0.6866  1.0358  0.2307  10.620  3.0632 9.9044  1.1646 0.7160063      3.277094  
1 1 1 23  7   4  o 4.7188  1.1911 0.1552  0.1530  0.4427  0.2490  -0.0191 0.1939  6.0881  1.8676 3.3495  1.4787 2.738538       2.382102  
1 1 1 23  7   5  o 9.3620  1.0903 0.0000  0.0000  ?       ?       0.9252  0.2041  ?       ?      9.3620  1.0903 ?              ?         
1 1 1 23  7   6  o 4.5137  1.1054 0.1671  0.1583  -0.2834 0.2690  0.4056  0.1957  3.1520  1.5088 5.8755  1.6160 -2.723572      2.210836  
1 1 1 23  8   0  f 3.6883  1.6113 -0.0032 0.2247  -0.0032 0.2247  ?       ?       3.6883  1.6113 ?       ?      ?              ?         
1 1 1 23  8   1  o 2.9845  0.9750 -0.1775 0.1460  -0.4437 0.2336  -0.0068 0.1871  2.5984  1.2799 3.3706  1.4713 -0.7722178     1.950084  
1 1 1 23  8   2  o 5.8691  1.9199 0.4092  0.2593  0.4092  0.2593  ?       ?       5.8691  1.9199 ?       ?      ?              ?         
1 1 1 23  8   3  o 6.2858  0.9304 0.1631  0.1656  1.0867  0.2785  -0.3416 0.2059  10.032  1.3881 2.5398  1.2392 7.491979       1.860727  
1 1 1 23  8   4  o 10.394  2.3291 1.8748  0.5485  1.9314  0.6986  1.7838  0.8859  11.149  3.0470 9.6391  3.5235 1.510246       4.658244  
1 1 1 23  8   5  o 5.2734  1.7479 -0.3191 0.5125  0.3056  0.6363  -1.4732 0.8649  6.0278  2.6675 4.5191  2.2595 1.508704       3.495874  
1 1 1 23  9   0  o 6.6013  1.1380 0.5296  0.1696  0.1877  0.2595  0.7847  0.2241  4.6738  1.8583 8.5287  1.3139 -3.854887      2.275908  
1 1 1 23  9   1  o 2.9114  0.9881 -0.3138 0.1624  -0.1482 0.2532  -0.4297 0.2118  3.3971  1.5722 2.4257  1.1972 0.9714191      1.976182  
1 1 1 23  9   3  o 6.6110  1.5746 0.0000  0.0000  ?       ?       0.5101  0.2055  ?       ?      6.6110  1.5746 ?              ?         
1 1 1 23  10  1  o 12.228  1.0323 0.0000  0.0000  ?       ?       1.5801  0.2525  ?       ?      12.228  1.0323 ?              ?         
1 1 1 23  10  2  f 2.5616  0.8984 -0.4465 0.1560  -0.3412 0.2644  -0.5028 0.1933  2.9926  1.4469 2.1307  1.0653 0.8619025      1.796783  
1 1 1 24  -26 0  o 6.0897  2.8506 0.0000  0.0000  ?       ?       0.1097  0.8641  ?       ?      6.0897  2.8506 ?              ?         
1 1 1 24  -26 1  o 8.9668  3.1661 1.3613  0.7098  1.3613  0.7098  ?       ?       8.9668  3.1661 ?       ?      ?              ?         
1 1 1 24  -26 2  o 12.310  1.7454 2.0542  0.3513  1.9381  0.7332  2.0888  0.4003  10.930  3.1699 13.690  1.4619 -2.759900      3.490700  
1 1 1 24  -26 3  o 16.848  1.2896 2.8783  0.3668  4.3808  0.8160  2.4978  0.4107  18.636  2.1894 15.060  1.3635 3.576707       2.579221  
1 1 1 24  -25 0  f 4.1163  2.0773 -1.9203 0.8122  -1.9203 0.8122  ?       ?       4.1163  2.0773 ?       ?      ?              ?         
1 1 1 24  -25 1  o 12.398  1.6076 0.0000  0.0000  ?       ?       1.7348  0.3986  ?       ?      12.398  1.6076 ?              ?         
1 1 1 24  -25 2  o 4.4914  1.4799 -0.1241 0.3109  -1.2449 0.7716  0.0930  0.3397  4.3907  2.1879 4.5921  1.9934 -0.2014036     2.959854  
1 1 1 24  -25 3  o 4.7690  1.5951 -0.5931 0.3099  0.6149  0.6744  -0.9165 0.3490  6.7652  2.8689 2.7727  1.3952 3.992565       3.190200  
1 1 1 24  -25 4  o 9.9211  1.9476 0.7950  0.5465  -0.6348 0.6741  3.5369  0.9335  4.6376  2.2590 15.205  3.1733 -10.56691      3.895261  
1 1 1 24  -25 5  o 10.152  1.7407 1.4573  0.3196  1.2595  0.6881  1.5117  0.3609  8.7200  3.1133 11.584  1.5577 -2.863638      3.481308  
1 1 1 24  -24 0  o 5.9190  1.8925 0.0393  0.3272  0.9165  0.8883  -0.0983 0.3519  7.6912  3.2781 4.1467  1.8924 3.544578       3.785094  
1 1 1 24  -24 1  o 3.0270  1.4968 0.0000  0.0000  ?       ?       -0.6391 0.3349  ?       ?      3.0270  1.4968 ?              ?         
1 1 1 24  -24 4  f 6.3270  2.9403 0.0000  0.0000  ?       ?       0.0216  0.8971  ?       ?      6.3270  2.9403 ?              ?         
1 1 1 24  -24 6  o 5.8412  1.7181 0.3799  0.3014  -1.4256 1.2457  0.4921  0.3106  5.4377  2.7188 6.2448  2.1012 -0.8070984     3.436151  
1 1 1 24  -24 7  o 4.1263  1.4689 -1.4734 0.5106  -1.6062 0.6491  -1.2578 0.8270  3.6834  1.8585 4.5691  2.2752 -0.8857369     2.937743  
1 1 1 24  -23 0  o 12.200  1.6504 1.5757  0.3098  2.2674  0.7452  1.4313  0.3406  12.911  2.9494 11.488  1.4823 1.422254       3.300894  
1 1 1 24  -23 1  o 7.8302  1.9224 0.4687  0.2852  1.5939  0.7488  0.2779  0.3084  10.325  3.2531 5.3349  2.0496 4.990497       3.844890  
1 1 1 24  -23 2  o 11.098  1.9813 1.7135  0.3486  1.5652  0.9948  1.7343  0.3722  9.5566  3.6789 12.640  1.4722 -3.083375      3.962509  
1 1 1 24  -23 4  o 8.5354  2.2371 -0.1095 0.3446  3.5636  1.2255  -0.4249 0.3591  13.556  4.1399 3.5148  1.6970 10.04123       4.474239  
1 1 1 24  -23 5  o 4.8294  2.3890 0.0000  0.0000  ?       ?       -1.1182 0.8552  ?       ?      4.8294  2.3890 ?              ?         
1 1 1 24  -23 6  o 10.588  1.6462 0.0000  0.0000  ?       ?       1.2472  0.3486  ?       ?      10.588  1.6462 ?              ?         
1 1 1 24  -23 8  o 6.3698  2.0763 0.0000  0.0000  ?       ?       0.5125  0.3033  ?       ?      6.3698  2.0763 ?              ?         
1 1 1 24  -23 9  o 6.6613  2.0629 0.0000  0.0000  ?       ?       0.5616  0.3029  ?       ?      6.6613  2.0629 ?              ?         
1 1 1 24  -22 0  o 6.8836  1.8665 0.1965  0.2788  1.3282  0.7369  0.0075  0.3012  9.5195  3.2363 4.2477  1.8605 5.271789       3.732944  
1 1 1 24  -22 1  o 9.7686  1.7462 0.5846  0.2759  2.6391  0.7784  0.2895  0.2950  14.164  2.8480 5.3730  2.0215 8.791231       3.492490  
1 1 1 24  -22 2  o 23.724  3.5028 8.2211  1.6620  8.2211  1.6620  ?       ?       23.724  3.5028 ?       ?      ?              ?         
1 1 1 24  -22 3  o 5.7509  1.9831 -0.8214 0.7088  -0.8544 1.1876  -0.8031 0.8834  6.1281  2.9874 5.3737  2.6089 0.7544808      3.966269  
1 1 1 24  -22 4  o 8.8132  1.5017 -0.1721 0.3082  2.7659  0.7460  -0.7769 0.3384  14.714  2.6297 2.9123  1.4509 11.80197       3.003369  
1 1 1 24  -22 5  o 14.406  1.3363 2.0679  0.3286  3.0227  0.7166  1.8137  0.3697  15.856  2.2596 12.955  1.4270 2.901189       2.672509  
1 1 1 24  -22 6  f 11.816  1.4659 0.0000  0.0000  ?       ?       1.5300  0.3464  ?       ?      11.816  1.4659 ?              ?         
1 1 1 24  -22 7  o 3.9791  1.3876 -0.4374 0.2894  -0.8689 0.7104  -0.3516 0.3168  4.5859  2.2535 3.3724  1.6198 1.213443       2.775239  
1 1 1 24  -22 8  o 11.033  1.4761 1.1262  0.2794  2.2788  0.6160  0.8276  0.3135  13.719  2.2449 8.3476  1.9171 5.371363       2.952135  
1 1 1 24  -22 9  o 9.2609  2.8771 1.3136  0.5885  1.3136  0.5885  ?       ?       9.2609  2.8771 ?       ?      ?              ?         
1 1 1 24  -22 10 o 3.5000  1.7635 -1.3685 0.5640  -1.3685 0.5640  ?       ?       3.5000  1.7635 ?       ?      ?              ?         
1 1 1 24  -21 0  o 7.5740  1.6840 -0.1259 0.2850  1.9459  0.7230  -0.5071 0.3101  12.043  3.0075 3.1048  1.5159 8.938493       3.367908  
1 1 1 24  -21 1  o 10.293  2.5542 1.3685  0.6674  2.7681  1.1343  0.6276  0.8253  12.992  3.9861 7.5951  3.1949 5.396622       5.108431  
1 1 1 24  -21 2  o 16.239  2.4244 4.0288  0.7890  2.5035  1.2061  5.1699  1.0432  11.892  4.1341 20.586  2.5336 -8.694461      4.848730  
1 1 1 24  -21 4  o 5.9036  1.6372 0.3523  0.2873  -0.3570 0.6936  0.4992  0.3157  5.3009  2.4971 6.5064  2.1182 -1.205558      3.274482  
1 1 1 24  -21 5  o 5.1492  2.0335 0.0000  0.0000  ?       ?       0.2338  0.3088  ?       ?      5.1492  2.0335 ?              ?         
1 1 1 24  -21 6  o 12.176  1.8725 1.4735  0.3225  2.6842  0.9141  1.3013  0.3447  13.456  3.3947 10.896  1.5815 2.559485       3.745021  
1 1 1 24  -21 7  o 8.0473  1.7696 0.7134  0.2683  1.1552  0.5940  0.6001  0.3007  9.0444  2.9024 7.0501  2.0253 1.994225       3.539169  
1 1 1 24  -21 8  o 6.3309  2.0401 0.0000  0.0000  ?       ?       0.4922  0.2932  ?       ?      6.3309  2.0401 ?              ?         
1 1 1 24  -21 9  o 12.471  1.5963 2.0278  0.3193  1.6109  0.6423  2.1646  0.3680  10.713  2.9191 14.229  1.2930 -3.515969      3.192639  
1 1 1 24  -21 10 o 4.1339  1.3778 -0.1410 0.2439  -0.2603 0.5479  -0.1116 0.2723  4.6736  2.2068 3.5943  1.6504 1.079351       2.755697  
1 1 1 24  -21 11 o 8.4969  3.5076 1.4030  0.9657  1.4030  0.9657  ?       ?       8.4969  3.5076 ?       ?      ?              ?         
1 1 1 24  -20 0  o 6.7160  2.9746 0.0000  0.0000  ?       ?       0.2041  0.7936  ?       ?      6.7160  2.9746 ?              ?         
1 1 1 24  -20 1  o 9.3601  3.1122 1.2021  0.6815  1.2021  0.6815  ?       ?       9.3601  3.1122 ?       ?      ?              ?         
1 1 1 24  -20 2  o 7.8275  1.4961 0.9355  0.3118  -2.0872 1.1061  1.1965  0.3250  5.1268  2.5634 10.528  1.5436 -5.401380      2.992284  
1 1 1 24  -20 4  o 5.8251  1.7785 0.2258  0.2984  -0.0837 0.8399  0.2705  0.3192  6.2574  2.8836 5.3929  2.0824 0.8644943      3.556921  
1 1 1 24  -20 5  o 4.6247  1.5404 -0.2197 0.2615  0.0568  0.6438  -0.2743 0.2862  5.8816  2.6375 3.3678  1.5922 2.513803       3.080808  
1 1 1 24  -20 6  o 14.000  1.3383 2.1237  0.3180  2.4133  0.6611  2.0365  0.3628  14.165  2.3335 13.835  1.3111 0.3305998      2.676601  
1 1 1 24  -20 7  o 21.214  1.3286 0.0000  0.0000  ?       ?       4.8032  0.5637  ?       ?      21.214  1.3286 ?              ?         
1 1 1 24  -20 8  o 8.8264  1.7512 0.7716  0.2727  1.5691  0.6186  0.5792  0.3038  10.716  2.8399 6.9369  2.0498 3.779011       3.502371  
1 1 1 24  -20 9  o 13.003  1.3206 0.0000  0.0000  ?       ?       1.8313  0.3434  ?       ?      13.003  1.3206 ?              ?         
1 1 1 24  -20 10 o 5.5976  2.6768 -0.4306 0.8415  -0.4306 0.8415  ?       ?       5.5976  2.6768 ?       ?      ?              ?         
1 1 1 24  -20 11 f 7.9193  1.4840 0.8942  0.2523  0.4725  0.5055  1.0341  0.2911  6.2426  2.5509 9.5961  1.5170 -3.353466      2.967906  
1 1 1 24  -19 0  o 8.6568  1.8500 0.8533  0.2918  0.9688  0.7129  0.8300  0.3199  8.7566  3.1648 8.5569  1.9169 0.1997108      3.700087  
1 1 1 24  -19 2  o 6.9360  1.5920 0.6022  0.3339  -2.5446 1.0980  0.9230  0.3505  4.9126  2.4722 8.9593  2.0066 -4.046675      3.184043  
1 1 1 24  -19 3  o 4.7618  1.5307 -0.0960 0.3072  -1.7814 0.8576  0.1521  0.3290  4.5546  2.2748 4.9689  2.0487 -0.4143591     3.061351  
1 1 1 24  -19 4  f 8.5376  1.6867 0.4548  0.2891  1.9513  0.6567  0.0952  0.3219  12.377  2.7263 4.6977  1.9866 7.679736       3.373328  
1 1 1 24  -19 5  o 14.344  2.3720 2.4455  0.6805  2.4455  0.6805  ?       ?       14.344  2.3720 ?       ?      ?              ?         
1 1 1 24  -19 7  o 10.926  1.3268 1.9785  0.3362  -0.3175 0.6113  2.9742  0.4025  5.0448  2.3679 16.807  1.1975 -11.76259      2.653499  
1 1 1 24  -19 8  o 19.204  1.1898 4.2433  0.4322  3.3200  0.6741  4.8876  0.5631  16.993  1.9834 21.415  1.3147 -4.421745      2.379608  
1 1 1 24  -19 9  o 9.4926  2.0440 0.7399  0.5146  2.7979  0.9004  -0.2582 0.6270  13.828  3.2973 5.1568  2.4165 8.671665       4.087965  
1 1 1 24  -19 12 o 8.3061  1.3534 1.0974  0.2848  -0.1572 0.5749  1.5055  0.3279  4.9381  2.3140 11.674  1.4043 -6.735817      2.706777  
1 1 1 24  -19 13 f 6.9171  2.5058 0.6604  0.4472  0.6604  0.4472  ?       ?       6.9171  2.5058 ?       ?      ?              ?         
1 1 1 24  -18 0  o 8.6960  1.6528 1.0468  0.3159  0.2548  0.6981  1.2507  0.3542  6.6273  2.8671 10.765  1.6452 -4.137509      3.305567  
1 1 1 24  -18 1  o 11.596  1.8416 2.1813  0.4161  0.4825  0.9851  2.5502  0.4591  7.7133  3.3716 15.478  1.4829 -7.764814      3.683284  
1 1 1 24  -18 2  o 6.6453  1.6340 0.5328  0.2953  -1.5942 1.0190  0.7278  0.3086  5.3141  2.6237 7.9764  1.9484 -2.662254      3.268026  
1 1 1 24  -18 3  o 8.6497  1.9131 0.0000  0.0000  ?       ?       0.8476  0.3221  ?       ?      8.6497  1.9131 ?              ?         
1 1 1 24  -18 5  o 8.0649  1.9149 0.0000  0.0000  ?       ?       0.7520  0.3047  ?       ?      8.0649  1.9149 ?              ?         
1 1 1 24  -18 6  o 12.943  2.4316 2.0384  0.6063  2.0384  0.6063  ?       ?       12.943  2.4316 ?       ?      ?              ?         
1 1 1 24  -18 7  o 11.452  1.8054 2.1078  0.3574  0.7904  0.9141  2.3456  0.3883  8.0181  3.3670 14.886  1.3043 -6.868105      3.610815  
1 1 1 24  -18 8  o 19.805  2.1570 0.0000  0.0000  ?       ?       4.5971  0.8544  ?       ?      19.805  2.1570 ?              ?         
1 1 1 24  -18 9  o 16.140  1.2323 0.0000  0.0000  ?       ?       2.7562  0.3978  ?       ?      16.140  1.2323 ?              ?         
1 1 1 24  -18 10 o 5.3492  1.5759 0.0412  0.2426  0.6298  0.5201  -0.1225 0.2743  7.0623  2.6766 3.6362  1.6641 3.426093       3.151747  
1 1 1 24  -18 11 o 5.3651  1.4036 0.2004  0.2790  -1.5071 0.6405  0.6001  0.3099  3.7623  1.8932 6.9679  2.0726 -3.205604      2.807106  
1 1 1 24  -18 12 o 3.4521  1.1833 -0.3389 0.2270  -0.8533 0.4915  -0.1996 0.2559  3.6493  1.8067 3.2549  1.5286 0.3943412      2.366544  
1 1 1 24  -18 13 o 4.2772  2.0028 -0.1970 0.4279  -0.1970 0.4279  ?       ?       4.2772  2.0028 ?       ?      ?              ?         
1 1 1 24  -17 0  o 11.784  1.5736 0.0000  0.0000  ?       ?       1.4772  0.3709  ?       ?      11.784  1.5736 ?              ?         
1 1 1 24  -17 1  o 10.288  1.6652 0.9055  0.2715  1.9923  0.6758  0.6963  0.2964  12.746  2.7299 7.8297  1.9078 4.916538       3.330434  
1 1 1 24  -17 2  o 5.0439  1.7072 -0.1443 0.2937  -0.5978 0.9649  -0.0980 0.3083  6.0690  2.8936 4.0187  1.8125 2.050300       3.414447  
1 1 1 24  -17 3  o 13.513  1.3145 0.0000  0.0000  ?       ?       1.9184  0.3553  ?       ?      13.513  1.3145 ?              ?         
1 1 1 24  -17 5  o 14.558  2.2404 2.4197  0.6523  2.4197  0.6523  ?       ?       14.558  2.2404 ?       ?      ?              ?         
1 1 1 24  -17 6  o 6.4895  1.8206 0.4210  0.2774  0.0186  0.8971  0.4635  0.2916  6.6179  3.0207 6.3611  2.0330 0.2568569      3.641157  
1 1 1 24  -17 7  o 4.6490  2.2370 0.0000  0.0000  ?       ?       -0.6161 0.6110  ?       ?      4.6490  2.2370 ?              ?         
1 1 1 24  -17 8  o 6.9952  1.9356 0.0000  0.0000  ?       ?       0.5723  0.2798  ?       ?      6.9952  1.9356 ?              ?         
1 1 1 24  -17 9  f 15.870  1.9006 2.8598  0.6032  2.8598  0.6032  ?       ?       15.870  1.9006 ?       ?      ?              ?         
1 1 1 24  -17 10 o 7.6700  1.4310 0.8622  0.3018  -0.7140 0.7237  1.1940  0.3321  4.9118  2.3782 10.428  1.5922 -5.516297      2.861949  
1 1 1 24  -17 11 o 7.9222  1.3327 0.9275  0.2525  0.0288  0.4859  1.2599  0.2955  5.0819  2.2847 10.762  1.3728 -5.680466      2.665407  
1 1 1 24  -17 13 o 7.8218  1.4780 0.0000  0.0000  ?       ?       0.6980  0.2228  ?       ?      7.8218  1.4780 ?              ?         
1 1 1 24  -17 14 o 4.3216  2.1093 -0.6414 0.5987  -0.6414 0.5987  ?       ?       4.3216  2.1093 ?       ?      ?              ?         
1 1 1 24  -16 0  o 4.4225  2.1783 -1.1807 0.6775  -1.1807 0.6775  ?       ?       4.4225  2.1783 ?       ?      ?              ?         
1 1 1 24  -16 1  o 10.322  3.0906 1.3686  0.6875  1.3686  0.6875  ?       ?       10.322  3.0906 ?       ?      ?              ?         
1 1 1 24  -16 2  o 18.029  1.8866 4.1699  0.4507  3.2901  1.0908  4.3510  0.4949  15.580  3.5745 20.478  1.2084 -4.897953      3.773242  
1 1 1 24  -16 5  o 12.677  3.4969 2.2203  0.9149  2.2203  0.9149  ?       ?       12.677  3.4969 ?       ?      ?              ?         
1 1 1 24  -16 6  o 5.2709  2.4516 0.0000  0.0000  ?       ?       -0.2979 0.6254  ?       ?      5.2709  2.4516 ?              ?         
1 1 1 24  -16 7  f 4.3945  2.1253 -0.6734 0.5717  -0.6734 0.5717  ?       ?       4.3945  2.1253 ?       ?      ?              ?         
1 1 1 24  -16 8  o 12.384  1.2833 1.5236  0.2655  2.0641  0.5896  1.3861  0.2974  13.314  2.2141 11.454  1.2982 1.860019       2.566640  
1 1 1 24  -16 9  o 10.759  1.4709 1.9303  0.4216  -0.8512 0.8374  2.8746  0.4879  5.2104  2.5329 16.307  1.4961 -11.09686      2.941788  
1 1 1 24  -16 10 o 15.578  1.1542 2.7762  0.3261  2.3627  0.5683  2.9792  0.3982  14.337  1.9818 16.818  1.1838 -2.480751      2.308446  
1 1 1 24  -16 11 o 5.7258  1.5575 0.3232  0.2258  0.4002  0.4560  0.2981  0.2599  6.1673  2.4599 5.2842  1.9109 0.8830948      3.114901  
1 1 1 24  -16 13 o 5.5267  1.5947 0.2727  0.2003  0.4074  0.6065  0.2562  0.2122  6.2151  2.6803 4.8384  1.7287 1.376644       3.189373  
1 1 1 24  -16 14 o 4.6331  2.1839 -0.2471 0.5322  -0.2471 0.5322  ?       ?       4.6331  2.1839 ?       ?      ?              ?         
1 1 1 24  -15 2  o 10.059  3.6620 1.3602  0.9560  1.3602  0.9560  ?       ?       10.059  3.6620 ?       ?      ?              ?         
1 1 1 24  -15 3  o 9.8394  1.6821 1.0645  0.2815  1.2417  0.6289  1.0201  0.3148  9.8970  2.9544 9.7818  1.6092 0.1152105      3.364239  
1 1 1 24  -15 4  o 7.6108  2.0105 0.4858  0.3170  1.1222  0.8092  0.3704  0.3446  9.2050  3.3673 6.0166  2.1977 3.188395       4.021055  
1 1 1 24  -15 5  o 13.170  2.6853 0.0000  0.0000  ?       ?       2.1404  0.6828  ?       ?      13.170  2.6853 ?              ?         
1 1 1 24  -15 6  o 5.9728  1.6305 0.3408  0.2566  0.0574  0.5753  0.4112  0.2868  5.8238  2.5608 6.1218  2.0189 -0.2980232     3.260939  
1 1 1 24  -15 7  o 8.9857  1.3845 1.2380  0.2684  0.0134  0.5571  1.6081  0.3063  5.5753  2.4780 12.396  1.2355 -6.820777      2.768909  
1 1 1 24  -15 8  o 5.4449  1.6753 0.1613  0.2846  -0.2427 0.7414  0.2311  0.3082  5.7101  2.6610 5.1796  2.0360 0.5305343      3.350573  
1 1 1 24  -15 9  o 12.517  1.1973 0.0000  0.0000  ?       ?       1.6444  0.2997  ?       ?      12.517  1.1973 ?              ?         
1 1 1 24  -15 10 o 3.7134  1.8290 -0.8111 0.4790  -0.8111 0.4790  ?       ?       3.7134  1.8290 ?       ?      ?              ?         
1 1 1 24  -15 12 o 10.039  2.7747 1.4369  0.5753  1.4369  0.5753  ?       ?       10.039  2.7747 ?       ?      ?              ?         
1 1 1 24  -14 1  o 16.790  1.4407 3.4483  0.3904  2.1584  0.6945  4.0439  0.4720  13.718  2.6251 19.863  1.1881 -6.144627      2.881429  
1 1 1 24  -14 2  o 15.598  3.6678 3.1699  1.1263  3.1699  1.1263  ?       ?       15.598  3.6678 ?       ?      ?              ?         
1 1 1 24  -14 3  o 13.127  1.7867 2.8215  0.3777  0.7524  0.8705  3.3015  0.4192  8.3759  3.3755 17.879  1.1725 -9.502964      3.573357  
1 1 1 24  -14 4  o 6.7006  2.7902 0.3322  0.6194  0.3322  0.6194  ?       ?       6.7006  2.7902 ?       ?      ?              ?         
1 1 1 24  -14 5  o 9.5947  1.5074 0.0000  0.0000  ?       ?       0.9802  0.2893  ?       ?      9.5947  1.5074 ?              ?         
1 1 1 24  -14 6  o 8.4863  1.3678 1.0889  0.2679  -0.2134 0.5835  1.4368  0.3016  5.2545  2.4141 11.718  1.2868 -6.463603      2.735629  
1 1 1 24  -14 7  o 3.2858  1.5889 0.0000  0.0000  ?       ?       -0.4534 0.3192  ?       ?      3.2858  1.5889 ?              ?         
1 1 1 24  -14 8  o 3.8429  1.6940 0.0000  0.0000  ?       ?       -0.0251 0.2532  ?       ?      3.8429  1.6940 ?              ?         
1 1 1 24  -14 10 o 6.8913  1.7495 0.0000  0.0000  ?       ?       0.5472  0.2416  ?       ?      6.8913  1.7495 ?              ?         
1 1 1 24  -14 11 o 6.1929  1.7880 0.0000  0.0000  ?       ?       0.4439  0.2338  ?       ?      6.1929  1.7880 ?              ?         
1 1 1 24  -14 12 o 3.6926  1.2575 -0.4824 0.2814  -0.7294 0.4031  -0.2475 0.3931  3.3401  1.6493 4.0451  1.8987 -0.7050052     2.515027  
1 1 1 24  -14 13 o 5.4283  2.3177 0.1891  0.4454  0.1891  0.4454  ?       ?       5.4283  2.3177 ?       ?      ?              ?         
1 1 1 24  -13 0  o 14.468  1.4320 2.4142  0.3348  1.9322  0.6509  2.5877  0.3904  13.042  2.5873 15.893  1.2282 -2.851019      2.864064  
1 1 1 24  -13 1  o 23.031  1.1217 5.6544  0.4981  4.0371  0.7103  7.2201  0.6988  19.569  1.8148 26.493  1.3189 -6.924507      2.243437  
1 1 1 24  -13 2  o 26.762  1.5797 8.5391  0.7399  5.7314  1.2537  10.039  0.9165  22.433  2.7944 31.090  1.4739 -8.656948      3.159302  
1 1 1 24  -13 3  o 6.2846  1.9567 -0.2512 0.4680  0.6054  0.8124  -0.6767 0.5726  8.0368  3.2518 4.5324  2.1771 3.504419       3.913347  
1 1 1 24  -13 4  o 7.1496  1.4638 0.4854  0.3308  -0.9031 0.5811  1.1513  0.4024  4.2363  2.0698 10.063  2.0705 -5.826710      2.927613  
1 1 1 24  -13 5  f 12.267  1.3650 1.4884  0.2694  2.0288  0.6053  1.3550  0.3008  13.155  2.3886 11.379  1.3218 1.776122       2.729935  
1 1 1 24  -13 6  o 12.427  2.2532 1.8073  0.5394  1.8073  0.5394  ?       ?       12.427  2.2532 ?       ?      ?              ?         
1 1 1 24  -13 7  o 17.186  1.4431 1.6625  0.3231  6.4147  1.1448  1.2513  0.3368  23.530  2.4327 10.841  1.5531 12.68899       2.886158  
1 1 1 24  -13 8  o 11.024  2.4312 1.4790  0.5217  1.4790  0.5217  ?       ?       11.024  2.4312 ?       ?      ?              ?         
1 1 1 24  -13 9  o 13.282  1.1113 0.0000  0.0000  ?       ?       1.8372  0.2952  ?       ?      13.282  1.1113 ?              ?         
1 1 1 24  -13 10 o 6.1227  1.4500 0.4504  0.2103  0.1626  0.4441  0.5337  0.2388  5.4314  2.3164 6.8139  1.7448 -1.382564      2.900027  
1 1 1 24  -13 11 o 12.401  2.3764 1.8976  0.5684  1.8976  0.5684  ?       ?       12.401  2.3764 ?       ?      ?              ?         
1 1 1 24  -13 12 o 6.7487  1.3851 0.5930  0.2008  0.3280  0.3986  0.6831  0.2324  5.7336  2.2951 7.7639  1.5515 -2.030299      2.770270  
1 1 1 24  -13 13 o 6.7612  1.3861 0.5805  0.2117  0.3022  0.3580  0.7301  0.2624  5.5582  2.1913 7.9642  1.6979 -2.406018      2.772138  
1 1 1 24  -12 0  o 16.607  1.9675 2.9307  0.6535  2.9307  0.6535  ?       ?       16.607  1.9675 ?       ?      ?              ?         
1 1 1 24  -12 1  f 24.017  1.1044 6.1518  0.5104  5.2990  0.8048  6.7255  0.6602  22.443  1.7931 25.591  1.2899 -3.148392      2.208846  
1 1 1 24  -12 2  o 22.118  1.8712 0.0000  0.0000  ?       ?       5.1788  0.8278  ?       ?      22.118  1.8712 ?              ?         
1 1 1 24  -12 3  o 21.234  1.2516 4.7712  0.5300  4.7106  0.7212  4.8423  0.7816  21.130  1.7066 21.339  1.8314 -0.2091103     2.503290  
1 1 1 24  -12 4  o 5.9713  2.5700 0.1227  0.5554  0.1227  0.5554  ?       ?       5.9713  2.5700 ?       ?      ?              ?         
1 1 1 24  -12 5  o 11.939  1.2569 0.0000  0.0000  ?       ?       1.4834  0.3001  ?       ?      11.939  1.2569 ?              ?         
1 1 1 24  -12 6  o 11.904  1.8479 2.1185  0.3893  0.9940  0.8544  2.4131  0.4373  8.7313  3.3994 15.077  1.4501 -6.345946      3.695775  
1 1 1 24  -12 8  o 4.6804  1.8396 0.0000  0.0000  ?       ?       0.1720  0.2516  ?       ?      4.6804  1.8396 ?              ?         
1 1 1 24  -12 9  o 10.626  2.2588 1.3548  0.4656  1.3548  0.4656  ?       ?       10.626  2.2588 ?       ?      ?              ?         
1 1 1 24  -12 10 o 11.837  1.9173 1.5842  0.4539  1.5842  0.4539  ?       ?       11.837  1.9173 ?       ?      ?              ?         
1 1 1 24  -12 11 o 14.019  1.1542 2.1575  0.3219  2.0983  0.4318  2.2316  0.4830  13.860  1.5577 14.177  1.7036 -0.3163033     2.308347  
1 1 1 24  -12 12 o 8.4856  2.0320 0.8720  0.3408  0.8720  0.3408  ?       ?       8.4856  2.0320 ?       ?      ?              ?         
1 1 1 24  -12 13 o 7.8168  1.7372 0.0000  0.0000  ?       ?       0.7084  0.2645  ?       ?      7.8168  1.7372 ?              ?         
1 1 1 24  -11 0  o 21.930  1.0669 5.1301  0.4522  4.2078  0.6920  5.8172  0.5973  20.039  1.7266 23.820  1.2538 -3.780993      2.133794  
1 1 1 24  -11 1  o 30.918  1.3775 10.376  0.7901  9.4475  1.3635  10.845  0.9694  29.488  2.3119 32.349  1.4983 -2.861509      2.754983  
1 1 1 24  -11 2  o 14.058  1.7457 2.8653  0.6585  -1.3651 1.1182  5.1118  0.8149  6.1148  2.9598 22.001  1.8518 -15.88666      3.491384  
1 1 1 24  -11 3  o 7.8724  1.3887 0.8373  0.2548  -0.1525 0.5410  1.1193  0.2888  5.3422  2.4058 10.403  1.3880 -5.060419      2.777459  
1 1 1 24  -11 4  o 6.4050  2.5138 0.0000  0.0000  ?       ?       0.3556  0.4691  ?       ?      6.4050  2.5138 ?              ?         
1 1 1 24  -11 5  o 12.332  1.4775 0.0000  0.0000  ?       ?       1.6055  0.3644  ?       ?      12.332  1.4775 ?              ?         
1 1 1 24  -11 6  o 5.9234  2.8063 -0.5336 0.8931  -0.5336 0.8931  ?       ?       5.9234  2.8063 ?       ?      ?              ?         
1 1 1 24  -11 7  o 8.8073  1.4773 0.8715  0.2315  0.8968  0.4734  0.8635  0.2654  8.5842  2.5633 9.0304  1.4695 -0.4462442     2.954650  
1 1 1 24  -11 8  o 3.6350  1.2381 -0.3622 0.2178  -0.2567 0.4359  -0.3973 0.2515  4.4116  2.0499 2.8584  1.3891 1.553210       2.476238  
1 1 1 24  -11 9  o 9.5604  1.2862 0.0000  0.0000  ?       ?       0.9647  0.2459  ?       ?      9.5604  1.2862 ?              ?         
1 1 1 24  -11 10 o 5.7452  1.4982 0.3507  0.2100  0.2159  0.4558  0.3870  0.2366  5.6506  2.3754 5.8397  1.8263 -0.1890960     2.996309  
1 1 1 24  -11 11 o 4.4326  1.9433 0.0179  0.3292  0.0179  0.3292  ?       ?       4.4326  1.9433 ?       ?      ?              ?         
1 1 1 24  -11 12 o 4.4577  1.2356 0.1643  0.1664  -0.0563 0.3064  0.2566  0.1982  4.0362  1.8144 4.8792  1.6778 -0.8430667     2.471215  
1 1 1 24  -10 0  o 30.182  1.1192 9.5086  0.6715  8.3838  0.9529  10.618  0.9464  28.327  1.6820 32.036  1.4771 -3.709494      2.238489  
1 1 1 24  -10 1  o 24.108  1.4508 6.2493  0.6926  5.8040  1.0278  6.6197  0.9375  23.188  2.2164 25.028  1.8728 -1.840649      2.901685  
1 1 1 24  -10 2  o 5.7089  1.9317 0.0000  0.0000  ?       ?       0.3292  0.2625  ?       ?      5.7089  1.9317 ?              ?         
1 1 1 24  -10 3  o 13.305  1.1523 1.9325  0.2621  1.6836  0.5096  2.0220  0.3056  12.533  2.0331 14.077  1.0853 -1.543180      2.304663  
1 1 1 24  -10 4  o 18.617  1.1877 3.6759  0.4414  3.9247  0.6254  3.4288  0.6232  19.281  1.6217 17.953  1.7357 1.327873       2.375387  
1 1 1 24  -10 5  o 8.3081  2.0527 0.5871  0.2946  1.3610  0.8794  0.4892  0.3126  10.009  3.5251 6.6073  2.1042 3.401649       4.105349  
1 1 1 24  -10 6  o 14.032  1.2956 2.4711  0.2964  1.0879  0.4487  3.5425  0.3949  9.5363  2.3619 18.527  1.0658 -8.990819      2.591180  
1 1 1 24  -10 7  o 12.715  1.1392 0.0000  0.0000  ?       ?       1.6744  0.2897  ?       ?      12.715  1.1392 ?              ?         
1 1 1 24  -10 8  o 7.7575  1.3456 0.8025  0.2159  0.2730  0.4282  0.9829  0.2500  5.8368  2.3612 9.6782  1.2913 -3.841439      2.691202  
1 1 1 24  -10 9  o 7.6373  1.4151 0.6324  0.2016  0.8298  0.3842  0.5573  0.2369  8.2715  2.2593 7.0032  1.7047 1.268245       2.830242  
1 1 1 24  -10 10 o 16.471  1.0711 2.9086  0.3504  3.1408  0.5343  2.7334  0.4641  16.995  1.5720 15.946  1.4553 1.048687       2.142243  
1 1 1 24  -10 12 o 4.6171  1.8531 0.0000  0.0000  ?       ?       0.1692  0.2608  ?       ?      4.6171  1.8531 ?              ?         
1 1 1 24  -10 13 o 4.2674  1.6719 0.1499  0.2073  0.1499  0.2073  ?       ?       4.2674  1.6719 ?       ?      ?              ?         
1 1 1 24  -9  0  o 25.432  1.0287 6.7417  0.5079  6.4163  0.8107  6.9519  0.6516  24.816  1.6335 26.048  1.2508 -1.232658      2.057370  
1 1 1 24  -9  1  o 20.383  1.3657 4.4458  0.5488  4.0928  0.8261  4.7245  0.7342  19.537  2.1143 21.229  1.7292 -1.691809      2.731334  
1 1 1 24  -9  2  o 7.9790  2.7684 0.6864  0.5406  0.6864  0.5406  ?       ?       7.9790  2.7684 ?       ?      ?              ?         
1 1 1 24  -9  3  o 16.995  1.6366 3.0216  0.5563  3.0216  0.5563  ?       ?       16.995  1.6366 ?       ?      ?              ?         
1 1 1 24  -9  4  o 3.1605  1.4847 0.0000  0.0000  ?       ?       -0.2361 0.2419  ?       ?      3.1605  1.4847 ?              ?         
1 1 1 24  -9  5  o 16.866  1.8024 3.6759  0.4953  2.4784  0.8923  4.2090  0.5954  13.772  3.2817 19.960  1.4915 -6.188985      3.604726  
1 1 1 24  -9  6  o 14.052  1.0049 1.8482  0.2512  2.6535  0.5154  1.5973  0.2877  15.701  1.6414 12.404  1.1598 3.296752       2.009817  
1 1 1 24  -9  7  o 15.142  1.0115 0.0000  0.0000  ?       ?       2.3569  0.3063  ?       ?      15.142  1.0115 ?              ?         
1 1 1 24  -9  9  o 16.889  1.0390 0.0000  0.0000  ?       ?       2.9556  0.3510  ?       ?      16.889  1.0390 ?              ?         
1 1 1 24  -9  10 o 10.490  1.2171 1.2010  0.2368  1.9198  0.3649  0.6783  0.3112  13.419  1.3596 7.5614  2.0190 5.857752       2.434124  
1 1 1 24  -9  11 o 9.1363  0.9297 0.8777  0.1637  0.9359  0.2734  0.8451  0.2044  9.2986  1.4699 8.9740  1.1387 0.3245907      1.859392  
1 1 1 24  -9  12 o 8.1492  1.2369 1.0905  0.2927  -1.3869 0.7204  1.5805  0.3204  4.1874  2.0905 12.111  1.3227 -7.923585      2.473759  
1 1 1 24  -9  13 o 3.4957  1.4565 0.0524  0.1689  0.0524  0.1689  ?       ?       3.4957  1.4565 ?       ?      ?              ?         
1 1 1 24  -8  0  o 30.659  1.3555 8.8081  0.6664  12.005  1.5773  8.1135  0.7352  33.209  2.3747 28.109  1.3078 5.100039       2.711009  
1 1 1 24  -8  1  o 9.2880  1.4899 1.0179  0.3787  -0.5126 0.6253  1.9040  0.4758  5.1131  2.3991 13.463  1.7672 -8.349789      2.979725  
1 1 1 24  -8  2  o 8.6597  1.3526 0.0000  0.0000  ?       ?       0.7722  0.2343  ?       ?      8.6597  1.3526 ?              ?         
1 1 1 24  -8  3  o 4.4397  1.7659 0.0000  0.0000  ?       ?       0.1236  0.2344  ?       ?      4.4397  1.7659 ?              ?         
1 1 1 24  -8  4  o 14.698  0.9770 2.1736  0.2549  2.4199  0.5005  2.0874  0.2963  15.113  1.6559 14.282  1.0372 0.8311186      1.953927  
1 1 1 24  -8  5  o 6.9551  1.2509 0.6890  0.2507  -2.1840 0.8108  0.9927  0.2636  4.1720  2.1040 9.7381  1.3536 -5.566082      2.501808  
1 1 1 24  -8  7  o 7.2775  1.3751 0.6155  0.1922  0.5349  0.3703  0.6452  0.2248  6.8695  2.2942 7.6854  1.5168 -0.8158617     2.750252  
1 1 1 24  -8  8  o 19.174  1.2889 3.8660  0.4943  3.8660  0.4943  ?       ?       19.174  1.2889 ?       ?      ?              ?         
1 1 1 24  -8  9  o 14.867  0.9448 0.0000  0.0000  ?       ?       2.2764  0.2809  ?       ?      14.867  0.9448 ?              ?         
1 1 1 24  -8  10 o 6.2147  1.9470 0.0000  0.0000  ?       ?       0.4477  0.2687  ?       ?      6.2147  1.9470 ?              ?         
1 1 1 24  -8  11 o 9.0362  1.1059 0.0000  0.0000  ?       ?       0.8548  0.1999  ?       ?      9.0362  1.1059 ?              ?         
1 1 1 24  -8  12 o 10.180  1.4813 0.0000  0.0000  ?       ?       1.1432  0.3016  ?       ?      10.180  1.4813 ?              ?         
1 1 1 24  -8  13 f 4.8743  1.5086 0.2658  0.1620  0.2658  0.1620  ?       ?       4.8743  1.5086 ?       ?      ?              ?         
1 1 1 24  -7  0  o 19.264  1.1426 4.0210  0.3761  3.5410  0.7349  4.1913  0.4377  18.241  2.0144 20.287  1.0788 -2.045961      2.285124  
1 1 1 24  -7  1  o 24.074  1.3688 6.0402  0.6525  5.0456  0.8649  7.3538  0.9940  21.778  1.9856 26.371  1.8846 -4.592255      2.737592  
1 1 1 24  -7  2  f 12.427  1.8839 1.6336  0.4682  1.6336  0.4682  ?       ?       12.427  1.8839 ?       ?      ?              ?         
1 1 1 24  -7  3  o 20.022  0.9182 4.1181  0.3477  4.1708  0.5987  4.0913  0.4271  20.022  1.4950 20.022  1.0665 0.6294250E-04  1.836443  
1 1 1 24  -7  4  o 23.631  1.0812 5.8729  0.5100  6.3881  0.7369  5.3990  0.7067  24.651  1.4946 22.611  1.5627 2.039961       2.162359  
1 1 1 24  -7  5  f 6.8576  1.8869 0.0401  0.2108  1.4199  0.8326  -0.0545 0.2179  10.220  3.4400 3.4947  1.5519 6.725660       3.773887  
1 1 1 24  -7  6  o 10.771  1.1998 1.5036  0.2169  0.6400  0.3461  2.0621  0.2783  7.3822  2.1892 14.159  0.9827 -6.777064      2.399688  
1 1 1 24  -7  7  o 12.927  0.9579 1.8890  0.2265  1.2706  0.3589  2.2985  0.2920  10.882  1.6489 14.971  0.9753 -4.088727      1.915737  
1 1 1 24  -7  8  o 18.094  0.8220 3.4642  0.2926  3.0325  0.4354  3.8200  0.3952  16.969  1.2829 19.219  1.0282 -2.250547      1.644069  
1 1 1 24  -7  9  o 4.0596  1.0482 0.0244  0.1553  -0.5921 0.2698  0.3301  0.1900  2.6722  1.3263 5.4469  1.6234 -2.774660      2.096334  
1 1 1 24  -7  10 o 10.478  0.9259 1.1646  0.1934  1.1281  0.2616  1.2086  0.2872  10.318  1.2678 10.639  1.3498 -0.3216896     1.851812  
1 1 1 24  -7  11 o 5.2732  0.8977 0.2566  0.1349  -0.1880 0.2009  0.6223  0.1822  2.8652  1.3480 7.6811  1.1859 -4.815968      1.795359  
1 1 1 24  -7  13 o 8.1955  1.2615 0.7262  0.2068  0.7262  0.2068  ?       ?       8.1955  1.2615 ?       ?      ?              ?         
1 1 1 24  -6  0  o 12.902  1.5236 1.8717  0.4218  0.0671  0.5695  4.0654  0.6279  6.0373  2.6004 19.767  1.5883 -13.72964      3.047106  
1 1 1 24  -6  1  o 4.9995  1.7051 -0.4957 0.3395  -0.3429 0.8592  -0.5239 0.3696  6.4144  2.9396 3.5845  1.7285 2.829930       3.410137  
1 1 1 24  -6  2  o 15.211  0.8999 2.2665  0.2467  2.6347  0.4782  2.1329  0.2880  15.936  1.5003 14.486  0.9941 1.450137       1.799748  
1 1 1 24  -6  3  o 20.342  1.0137 4.2504  0.4087  3.9344  0.5363  4.6882  0.6312  19.481  1.3764 21.203  1.4886 -1.721151      2.027382  
1 1 1 24  -6  4  o 9.8850  1.2476 0.9089  0.2255  1.5991  0.4259  0.6400  0.2658  12.198  1.7458 7.5723  1.7828 4.625283       2.495228  
1 1 1 24  -6  5  o 18.047  1.5645 4.0773  0.3895  3.0392  0.8850  4.3268  0.4338  15.599  2.9445 20.495  1.0583 -4.896630      3.128924  
1 1 1 24  -6  6  o 15.072  0.8187 2.1167  0.2225  2.9529  0.4446  1.8371  0.2571  16.766  1.3259 13.378  0.9607 3.388293       1.637384  
1 1 1 24  -6  7  o 12.618  1.3389 1.6723  0.3379  1.6723  0.3379  ?       ?       12.618  1.3389 ?       ?      ?              ?         
1 1 1 24  -6  8  o 5.9190  1.9851 0.3914  0.2773  0.3914  0.2773  ?       ?       5.9190  1.9851 ?       ?      ?              ?         
1 1 1 24  -6  9  o 6.0088  1.7693 0.4107  0.2268  0.4107  0.2268  ?       ?       6.0088  1.7693 ?       ?      ?              ?         
1 1 1 24  -6  10 o 9.0469  1.3564 0.0000  0.0000  ?       ?       0.8754  0.2454  ?       ?      9.0469  1.3564 ?              ?         
1 1 1 24  -6  11 o 2.9049  1.3211 -0.0790 0.1683  -0.0790 0.1683  ?       ?       2.9049  1.3211 ?       ?      ?              ?         
1 1 1 24  -6  12 o 5.3126  1.9295 0.0000  0.0000  ?       ?       0.3042  0.2653  ?       ?      5.3126  1.9295 ?              ?         
1 1 1 24  -5  0  o 11.287  1.5158 1.6195  0.3323  0.5155  0.5117  2.4241  0.4369  7.2546  2.6755 15.320  1.4258 -8.064925      3.031700  
1 1 1 24  -5  1  o 7.5557  1.9769 0.5400  0.3175  0.4879  0.8439  0.5485  0.3426  8.0183  3.2894 7.0932  2.1937 0.9250460      3.953766  
1 1 1 24  -5  2  o 8.5801  2.3164 0.8334  0.4068  0.8334  0.4068  ?       ?       8.5801  2.3164 ?       ?      ?              ?         
1 1 1 24  -5  3  o 3.4042  1.6578 -0.5865 0.3624  -0.5865 0.3624  ?       ?       3.4042  1.6578 ?       ?      ?              ?         
1 1 1 24  -5  4  f 15.323  0.9027 2.5628  0.2613  1.9601  0.4100  2.9752  0.3392  13.612  1.5062 17.035  0.9955 -3.422865      1.805432  
1 1 1 24  -5  5  o 19.561  1.4747 4.5124  0.5382  3.2699  0.8310  5.4103  0.7064  16.649  2.4957 22.473  1.5717 -5.824341      2.949365  
1 1 1 24  -5  6  f 6.4097  1.0889 0.5008  0.1657  0.0249  0.2763  0.7683  0.2071  4.2201  1.8143 8.5993  1.2044 -4.379119      2.177720  
1 1 1 24  -5  7  o 2.7724  0.9396 -0.2676 0.1487  -0.5755 0.2722  -0.1365 0.1776  2.7244  1.3477 2.8204  1.3097 -0.9606028E-01 1.879292  
1 1 1 24  -5  8  o 9.0022  0.9196 0.8831  0.1522  0.8048  0.2533  0.9274  0.1903  8.5333  1.5403 9.4711  1.0049 -0.9377537     1.839132  
1 1 1 24  -5  9  o 6.7145  1.3136 0.0000  0.0000  ?       ?       0.4926  0.1701  ?       ?      6.7145  1.3136 ?              ?         
1 1 1 24  -5  10 o 8.3063  0.8208 0.7138  0.1351  0.8598  0.2054  0.6023  0.1794  9.0523  1.1344 7.5602  1.1867 1.492086       1.641679  
1 1 1 24  -5  12 o 3.7688  1.7051 0.0000  0.0000  ?       ?       -0.0760 0.2750  ?       ?      3.7688  1.7051 ?              ?         
1 1 1 24  -4  0  o 5.8224  1.5519 -0.0874 0.2667  0.7704  0.4962  -0.4360 0.3163  8.2914  2.6519 3.3535  1.6126 4.937932       3.103746  
1 1 1 24  -4  1  o 8.2967  1.6193 0.6936  0.2675  1.0763  0.4725  0.5130  0.3246  9.7214  2.4333 6.8720  2.1370 2.849388       3.238507  
1 1 1 24  -4  3  o 11.270  1.4663 0.0000  0.0000  ?       ?       1.3371  0.3305  ?       ?      11.270  1.4663 ?              ?         
1 1 1 24  -4  4  o 21.554  1.3772 4.8806  0.5937  4.8806  0.5937  ?       ?       21.554  1.3772 ?       ?      ?              ?         
1 1 1 24  -4  5  o 12.769  2.2395 2.4505  0.6640  3.2699  0.8326  1.0190  1.1005  16.633  2.5029 8.9052  3.7143 7.727583       4.478917  
1 1 1 24  -4  7  o 4.4771  1.7590 0.1573  0.2299  0.1573  0.2299  ?       ?       4.4771  1.7590 ?       ?      ?              ?         
1 1 1 24  -4  9  o 2.6055  1.2477 -0.2286 0.1844  -0.2286 0.1844  ?       ?       2.6055  1.2477 ?       ?      ?              ?         
1 1 1 24  -4  10 o 5.1208  1.0748 0.2986  0.1219  0.2019  0.1899  0.3664  0.1589  4.5124  1.6332 5.7293  1.3976 -1.216905      2.149556  
1 1 1 24  -4  11 o 9.5961  0.6928 0.9688  0.1269  0.9368  0.2114  0.9868  0.1587  9.4067  1.1236 9.7855  0.8109 -0.3787689     1.385610  
1 1 1 24  -3  0  o 14.521  1.5230 2.1896  0.4423  2.1896  0.4423  ?       ?       14.521  1.5230 ?       ?      ?              ?         
1 1 1 24  -3  1  o 11.875  1.3901 1.6241  0.3009  0.7835  0.4243  2.4744  0.4267  8.2912  2.4134 15.459  1.3801 -7.168110      2.780162  
1 1 1 24  -3  2  o 17.255  1.3463 0.0000  0.0000  ?       ?       3.1023  0.4646  ?       ?      17.255  1.3463 ?              ?         
1 1 1 24  -3  3  o 17.127  0.9145 3.0565  0.3129  2.9903  0.4308  3.1304  0.4553  16.943  1.2712 17.311  1.3151 -0.3680153     1.829025  
1 1 1 24  -3  4  o 10.927  1.3510 1.2580  0.2952  1.2580  0.2952  ?       ?       10.927  1.3510 ?       ?      ?              ?         
1 1 1 24  -3  5  o 9.5203  2.5481 1.1060  0.6373  0.7764  0.7800  1.7677  1.1053  8.2025  3.2344 10.838  3.9383 -2.635513      5.096230  
1 1 1 24  -3  6  o 3.0720  1.0207 -0.2449 0.1602  -0.0822 0.2422  -0.3715 0.2136  3.5712  1.6088 2.5728  1.2566 0.9984462      2.041401  
1 1 1 24  -3  8  o 9.2987  0.7187 0.8876  0.1278  0.9289  0.2166  0.8656  0.1583  9.4158  1.1504 9.1816  0.8619 0.2341690      1.437465  
1 1 1 24  -3  9  o 7.8637  0.9344 0.0000  0.0000  ?       ?       0.6390  0.1470  ?       ?      7.8637  0.9344 ?              ?         
1 1 1 24  -3  10 f 12.807  0.6904 1.7429  0.1675  1.5950  0.2788  1.8265  0.2096  12.281  1.1352 13.332  0.7859 -1.051204      1.380705  
1 1 1 24  -3  11 o 14.227  0.6706 2.0605  0.1830  2.2397  0.3108  1.9654  0.2264  14.626  1.0624 13.828  0.8187 0.7986584      1.341256  
1 1 1 24  -3  12 o 2.5095  1.2360 -0.4154 0.2206  -0.4154 0.2206  ?       ?       2.5095  1.2360 ?       ?      ?              ?         
1 1 1 24  -2  0  o 13.406  1.3140 1.9300  0.3105  0.9464  0.4118  3.2264  0.4727  9.1383  2.2622 17.674  1.3374 -8.536109      2.627967  
1 1 1 24  -2  1  o 8.5387  2.2048 0.8374  0.3790  0.8374  0.3790  ?       ?       8.5387  2.2048 ?       ?      ?              ?         
1 1 1 24  -2  2  o 8.8248  1.2488 0.8500  0.2193  0.4191  0.2951  1.3812  0.3276  6.1923  2.0479 11.457  1.4298 -5.265008      2.497649  
1 1 1 24  -2  3  o 5.9983  1.8887 0.0000  0.0000  ?       ?       0.4001  0.2525  ?       ?      5.9983  1.8887 ?              ?         
1 1 1 24  -2  4  o 9.0531  1.4065 0.8644  0.2547  0.8644  0.2547  ?       ?       9.0531  1.4065 ?       ?      ?              ?         
1 1 1 24  -2  5  o 9.9665  0.9162 0.9986  0.1714  1.4870  0.2752  0.6889  0.2191  11.968  1.1497 7.9654  1.4270 4.002331       1.832490  
1 1 1 24  -2  6  o 10.634  2.3700 1.7969  0.6131  2.0751  0.7153  1.0270  1.1900  12.584  2.8997 8.6828  3.7496 3.901521       4.740021  
1 1 1 24  -2  7  o 9.3264  1.0405 0.0000  0.0000  ?       ?       0.9023  0.1941  ?       ?      9.3264  1.0405 ?              ?         
1 1 1 24  -2  8  o 10.099  0.7535 1.0796  0.1495  0.9386  0.2229  1.1950  0.2016  9.4433  1.1801 10.755  0.9372 -1.312007      1.506977  
1 1 1 24  -2  10 o 8.3740  0.9535 0.8968  0.1489  0.1840  0.2147  1.5581  0.2068  4.4629  1.7113 12.285  0.8415 -7.822328      1.907038  
1 1 1 24  -2  11 o 6.2964  1.0774 0.4309  0.1318  0.6097  0.2193  0.3297  0.1650  7.2490  1.5575 5.3439  1.4890 1.905030       2.154779  
1 1 1 24  -1  0  o 8.3943  1.7891 0.0000  0.0000  ?       ?       0.7803  0.2915  ?       ?      8.3943  1.7891 ?              ?         
1 1 1 24  -1  1  o 7.4329  1.8103 0.0000  0.0000  ?       ?       0.6202  0.2670  ?       ?      7.4329  1.8103 ?              ?         
1 1 1 24  -1  2  o 9.9038  1.7692 1.0908  0.3378  1.0908  0.3378  ?       ?       9.9038  1.7692 ?       ?      ?              ?         
1 1 1 24  -1  3  o 7.6434  1.7368 0.0000  0.0000  ?       ?       0.6555  0.2595  ?       ?      7.6434  1.7368 ?              ?         
1 1 1 24  -1  4  o 13.835  0.7844 1.9795  0.2169  1.9028  0.3053  2.0577  0.3084  13.558  1.1259 14.113  1.0925 -0.5549059     1.568794  
1 1 1 24  -1  5  o 5.1678  0.9830 0.2072  0.1425  -0.1764 0.1997  0.6047  0.2033  2.9039  1.3613 7.4317  1.4184 -4.527751      1.965996  
1 1 1 24  -1  6  o 10.695  2.0157 1.4209  0.2607  1.4131  0.2681  1.5571  1.1166  11.630  1.1525 9.7613  3.8632 1.868345       4.031465  
1 1 1 24  -1  7  o 14.476  1.0670 0.0000  0.0000  ?       ?       2.1838  0.3089  ?       ?      14.476  1.0670 ?              ?         
1 1 1 24  -1  8  o 9.8465  1.1989 1.0232  0.2361  1.0232  0.2361  ?       ?       9.8465  1.1989 ?       ?      ?              ?         
1 1 1 24  -1  10 o 4.6674  1.1272 0.1639  0.1329  0.4256  0.2251  0.0240  0.1646  6.0288  1.7588 3.3060  1.4101 2.722863       2.254318  
1 1 1 24  -1  11 o 8.1112  0.9686 0.4492  0.1462  1.6942  0.3130  0.1014  0.1654  12.519  1.2499 3.7036  1.4801 8.815325       1.937271  
1 1 1 24  0   0  f 11.714  1.3178 1.4333  0.3087  1.4333  0.3087  ?       ?       11.714  1.3178 ?       ?      ?              ?         
1 1 1 24  0   1  o 2.8422  0.9778 -0.4090 0.1777  -0.4587 0.2521  -0.3599 0.2505  2.7578  1.3511 2.9265  1.4138 -0.1686738     1.955637  
1 1 1 24  0   3  o 19.877  0.9845 4.1560  0.3910  4.2743  0.5689  4.0501  0.5382  20.130  1.4130 19.625  1.3713 0.5055828      1.968953  
1 1 1 24  0   4  o 9.1355  1.1434 0.0000  0.0000  ?       ?       0.8699  0.2089  ?       ?      9.1355  1.1434 ?              ?         
1 1 1 24  0   5  o 8.1423  1.1304 0.0000  0.0000  ?       ?       0.6914  0.1841  ?       ?      8.1423  1.1304 ?              ?         
1 1 1 24  0   6  o 16.446  1.1289 2.8300  0.3713  2.8300  0.3713  ?       ?       16.446  1.1289 ?       ?      ?              ?         
1 1 1 24  0   7  o 11.624  2.5305 1.9099  0.6154  1.3998  0.7398  3.0553  1.1085  9.6831  3.2427 13.565  3.8857 -3.882051      5.060965  
1 1 1 24  0   8  f 12.846  0.7650 1.7149  0.1949  1.8828  0.3002  1.5927  0.2561  13.359  1.1238 12.334  1.0383 1.024961       1.530005  
1 1 1 24  0   9  o 12.563  1.0166 0.0000  0.0000  ?       ?       1.6458  0.2554  ?       ?      12.563  1.0166 ?              ?         
1 1 1 24  0   10 o 9.1450  1.2679 0.9079  0.2319  0.9079  0.2319  ?       ?       9.1450  1.2679 ?       ?      ?              ?         
1 1 1 24  0   11 o 3.6549  1.5264 0.0000  0.0000  ?       ?       0.0693  0.1862  ?       ?      3.6549  1.5264 ?              ?         
1 1 1 24  1   0  o 12.801  0.8916 1.7155  0.2280  1.6252  0.3227  1.8055  0.3222  12.448  1.2961 13.154  1.2246 -0.7054367     1.783127  
1 1 1 24  1   2  o 16.985  1.2163 0.0000  0.0000  ?       ?       3.0032  0.4132  ?       ?      16.985  1.2163 ?              ?         
1 1 1 24  1   3  o 14.748  0.7801 2.2553  0.2297  2.3562  0.3367  2.1675  0.3142  15.048  1.1189 14.448  1.0874 0.5992775      1.560189  
1 1 1 24  1   4  o 10.213  0.8093 0.9787  0.1567  1.5184  0.2793  0.7309  0.1893  12.054  1.1586 8.3722  1.1304 3.681928       1.618630  
1 1 1 24  1   5  f 16.776  1.0615 2.9285  0.3562  2.9285  0.3562  ?       ?       16.776  1.0615 ?       ?      ?              ?         
1 1 1 24  1   6  o 10.097  1.0175 0.0000  0.0000  ?       ?       1.0595  0.2055  ?       ?      10.097  1.0175 ?              ?         
1 1 1 24  1   7  o 11.708  1.1913 1.4509  0.2790  1.4509  0.2790  ?       ?       11.708  1.1913 ?       ?      ?              ?         
1 1 1 24  1   8  o 8.7039  2.4221 1.1942  0.5879  1.0327  0.7092  1.5490  1.0512  8.2626  3.1274 9.1451  3.6995 -0.8825254     4.844262  
1 1 1 24  1   9  o 6.5381  1.1715 0.4988  0.1504  0.5457  0.2429  0.4697  0.1916  6.7163  1.7797 6.3600  1.5240 0.3563204      2.343025  
1 1 1 24  1   10 o 4.0872  1.1678 0.1147  0.1431  0.1953  0.2373  0.0687  0.1793  4.5630  1.7883 3.6113  1.5024 0.9516883      2.335624  
1 1 1 24  2   0  f 18.915  0.8471 3.7161  0.3204  3.8084  0.4539  3.6244  0.4523  19.157  1.1846 18.673  1.2111 0.4838028      1.694115  
1 1 1 24  2   1  f 11.400  1.1189 1.3464  0.2551  1.3464  0.2551  ?       ?       11.400  1.1189 ?       ?      ?              ?         
1 1 1 24  2   3  f 5.8600  1.4728 0.0000  0.0000  ?       ?       0.3819  0.1725  ?       ?      5.8600  1.4728 ?              ?         
1 1 1 24  2   5  o 7.6803  0.9966 0.6854  0.1429  0.4567  0.2194  0.8536  0.1882  6.3055  1.7009 9.0550  1.0393 -2.749495      1.993288  
1 1 1 24  2   7  o 15.721  0.7989 2.5237  0.2465  2.0090  0.3177  3.3017  0.3906  13.759  1.1546 17.682  1.1046 -3.922842      1.597888  
1 1 1 24  2   8  o 2.4843  1.1925 0.0000  0.0000  ?       ?       -0.2136 0.1710  ?       ?      2.4843  1.1925 ?              ?         
1 1 1 24  2   9  o 8.5998  2.4012 1.1861  0.5623  0.8374  0.6659  2.0525  1.0496  7.4082  2.9661 9.7915  3.7769 -2.383223      4.802380  
1 1 1 24  3   0  o 14.502  0.7415 2.1717  0.2149  2.2524  0.3104  2.0974  0.2979  14.760  1.0517 14.245  1.0455 0.5142164      1.482914  
1 1 1 24  3   1  o 14.554  0.7597 2.1991  0.2204  2.2102  0.3256  2.1897  0.2993  14.566  1.1177 14.542  1.0292 0.2333736E-01  1.519390  
1 1 1 24  3   2  o 12.538  1.0265 1.6281  0.2574  1.6281  0.2574  ?       ?       12.538  1.0265 ?       ?      ?              ?         
1 1 1 24  3   3  o 21.502  0.9184 4.8249  0.3901  4.4021  0.5062  5.4434  0.6122  20.417  1.2397 22.587  1.3553 -2.169893      1.836708  
1 1 1 24  3   4  o 10.331  1.1527 1.1214  0.2382  1.1214  0.2382  ?       ?       10.331  1.1527 ?       ?      ?              ?         
1 1 1 24  3   5  o 16.090  1.1232 0.0000  0.0000  ?       ?       2.7216  0.3614  ?       ?      16.090  1.1232 ?              ?         
1 1 1 24  3   6  o 14.214  0.8423 2.1244  0.2350  2.3034  0.3752  2.0089  0.3015  14.631  1.2824 13.798  1.0926 0.8328352      1.684685  
1 1 1 24  3   7  o 7.8349  1.0606 0.7652  0.1650  0.2678  0.2413  1.2013  0.2260  4.9995  1.8380 10.670  1.0589 -5.670770      2.121223  
1 1 1 24  3   8  o 5.6678  1.5832 0.0000  0.0000  ?       ?       0.3754  0.1863  ?       ?      5.6678  1.5832 ?              ?         
1 1 1 24  4   0  o 9.4795  2.1100 0.4327  0.5783  -0.8415 0.7117  2.9101  0.9923  4.7995  2.3338 14.160  3.5159 -9.360027      4.219919  
1 1 1 24  4   1  o 17.917  1.1377 3.3541  0.4077  3.3541  0.4077  ?       ?       17.917  1.1377 ?       ?      ?              ?         
1 1 1 24  4   2  o 18.871  1.1119 0.0000  0.0000  ?       ?       3.7248  0.4196  ?       ?      18.871  1.1119 ?              ?         
1 1 1 24  4   3  o 10.806  1.1752 1.2294  0.2540  1.2294  0.2540  ?       ?       10.806  1.1752 ?       ?      ?              ?         
1 1 1 24  4   4  o 14.462  1.0894 2.1958  0.3151  2.1958  0.3151  ?       ?       14.462  1.0894 ?       ?      ?              ?         
1 1 1 24  4   5  o 10.053  1.2983 1.0873  0.2610  1.0873  0.2610  ?       ?       10.053  1.2983 ?       ?      ?              ?         
1 1 1 24  4   6  o 7.7980  1.6294 0.7067  0.2459  0.7067  0.2459  ?       ?       7.7980  1.6294 ?       ?      ?              ?         
1 1 1 24  4   7  o 3.0853  0.9744 -0.1383 0.1458  -0.7453 0.2787  0.0903  0.1711  2.4964  1.2561 3.6742  1.4899 -1.177803      1.948742  
1 1 1 24  5   0  o 12.001  1.0966 1.5029  0.2632  1.5029  0.2632  ?       ?       12.001  1.0966 ?       ?      ?              ?         
1 1 1 24  5   1  o 10.662  2.4478 1.6925  0.5727  1.4974  0.7001  2.0872  0.9956  10.181  3.1332 11.143  3.7617 -0.9619064     4.895609  
1 1 1 24  5   2  f 6.9895  2.9386 0.5208  0.6976  0.5208  0.6976  ?       ?       6.9895  2.9386 ?       ?      ?              ?         
1 1 1 24  5   5  o 6.0978  1.1723 0.4540  0.1477  0.3579  0.2419  0.5111  0.1865  5.5029  1.8543 6.6927  1.4350 -1.189760      2.344691  
1 1 1 24  5   6  o 5.8397  1.8760 0.4120  0.2481  0.4120  0.2481  ?       ?       5.8397  1.8760 ?       ?      ?              ?         
1 1 1 24  6   0  o 2.9314  1.3435 0.0000  0.0000  ?       ?       -0.1033 0.1795  ?       ?      2.9314  1.3435 ?              ?         
1 1 1 24  6   1  o 11.085  1.2374 1.3053  0.2743  1.3053  0.2743  ?       ?       11.085  1.2374 ?       ?      ?              ?         
1 1 1 24  6   2  o 7.5493  1.4113 0.0000  0.0000  ?       ?       0.6393  0.2052  ?       ?      7.5493  1.4113 ?              ?         
1 1 1 24  6   3  o 8.2122  2.2697 0.6918  0.5383  0.1233  0.6499  1.9347  0.9609  5.9015  2.6481 10.523  3.6869 -4.621404      4.539303  
1 1 1 24  6   5  o 7.7381  1.0265 0.6739  0.1530  0.6753  0.2381  0.6729  0.1996  7.6012  1.6151 7.8750  1.2674 -0.2738061     2.053015  
1 1 1 24  7   0  o 6.8491  1.1438 0.5457  0.1534  0.5276  0.2326  0.5596  0.2042  6.6878  1.7272 7.0105  1.5000 -0.3226547     2.287589  
1 1 1 24  7   1  o 10.395  1.1165 0.0000  0.0000  ?       ?       1.1382  0.2321  ?       ?      10.395  1.1165 ?              ?         
1 1 1 24  7   2  o 9.5283  1.3794 0.9922  0.2629  0.9922  0.2629  ?       ?       9.5283  1.3794 ?       ?      ?              ?         
1 1 1 24  7   3  o 4.1537  1.7555 0.0904  0.2511  0.0904  0.2511  ?       ?       4.1537  1.7555 ?       ?      ?              ?         
1 1 1 24  7   4  o 3.8933  1.6955 0.0336  0.2472  0.0336  0.2472  ?       ?       3.8933  1.6955 ?       ?      ?              ?         
1 1 1 24  8   0  o 13.373  0.8377 1.8843  0.2194  1.4216  0.2965  2.4442  0.3262  11.500  1.2893 15.246  1.0698 -3.745647      1.675317  
1 1 1 24  8   1  o 3.6523  1.1251 0.0256  0.1500  -0.0850 0.2716  0.0741  0.1800  3.6617  1.6687 3.6429  1.5097 0.1872373E-01  2.250271  
1 1 1 24  8   2  o 4.2774  1.6055 0.0000  0.0000  ?       ?       0.1790  0.1859  ?       ?      4.2774  1.6055 ?              ?         
1 1 1 24  9   0  o 3.9914  1.1572 0.1018  0.1424  0.1464  0.2385  0.0771  0.1775  4.3355  1.7587 3.6474  1.5045 0.6880577      2.314419  
1 1 1 25  -25 0  o 14.155  1.4974 0.0000  0.0000  ?       ?       2.2489  0.4239  ?       ?      14.155  1.4974 ?              ?         
1 1 1 25  -24 0  o 13.034  1.7992 2.6950  0.3986  1.5513  0.7836  3.0942  0.4630  9.3093  3.3226 16.758  1.3814 -7.448683      3.598372  
1 1 1 25  -24 1  o 9.0405  1.5425 1.4162  0.3747  -0.4961 0.8859  1.8330  0.4136  5.4000  2.6188 12.681  1.6306 -7.280961      3.085007  
1 1 1 25  -24 3  o 3.7898  1.9216 -1.9628 0.7389  -1.9628 0.7389  ?       ?       3.7898  1.9216 ?       ?      ?              ?         
1 1 1 25  -24 4  o 11.008  1.6079 0.0000  0.0000  ?       ?       1.3802  0.3540  ?       ?      11.008  1.6079 ?              ?         
1 1 1 25  -23 0  o 9.7986  3.8660 1.8145  1.1150  1.8145  1.1150  ?       ?       9.7986  3.8660 ?       ?      ?              ?         
1 1 1 25  -23 1  o 8.8344  3.2075 1.1912  0.7330  1.1912  0.7330  ?       ?       8.8344  3.2075 ?       ?      ?              ?         
1 1 1 25  -23 3  o 7.9348  2.2419 0.9076  0.5588  0.3496  0.7312  1.6910  0.8665  6.3089  2.8204 9.5606  3.4857 -3.251759      4.483885  
1 1 1 25  -23 4  o 6.3637  2.8212 0.4202  0.7160  0.4202  0.7160  ?       ?       6.3637  2.8212 ?       ?      ?              ?         
1 1 1 25  -23 5  o 3.8265  1.7848 0.0000  0.0000  ?       ?       -0.1759 0.3345  ?       ?      3.8265  1.7848 ?              ?         
1 1 1 25  -23 6  o 6.9060  2.1990 0.6090  0.6458  0.1444  1.2005  0.7982  0.7660  6.5724  3.1559 7.2397  3.0632 -0.6673455     4.398070  
1 1 1 25  -22 0  o 3.9359  1.3292 -0.3027 0.2732  -2.0889 0.7711  -0.0464 0.2921  3.9047  1.9763 3.9672  1.7778 -0.6248021E-01 2.658317  
1 1 1 25  -22 1  f 4.6814  2.3059 -0.9482 0.7571  -0.9482 0.7571  ?       ?       4.6814  2.3059 ?       ?      ?              ?         
1 1 1 25  -22 3  o 4.6835  1.6473 -1.2177 0.5533  -1.4932 0.6976  -0.7503 0.9084  4.0102  2.0084 5.3568  2.6117 -1.346687      3.294636  
1 1 1 25  -22 4  o 6.6324  1.7833 0.5470  0.3179  -0.6353 1.0416  0.6685  0.3339  5.8946  2.8538 7.3703  2.1394 -1.475691      3.566682  
1 1 1 25  -22 5  o 11.279  2.2551 1.9922  0.5323  2.0506  0.6940  1.9089  0.8294  11.929  2.9270 10.629  3.4315 1.299911       4.510274  
1 1 1 25  -22 7  o 7.3437  2.8387 0.7973  0.5936  0.7973  0.5936  ?       ?       7.3437  2.8387 ?       ?      ?              ?         
1 1 1 25  -22 8  f 17.839  1.4512 3.3167  0.4348  5.2046  0.9762  2.8496  0.4856  19.775  2.4683 15.904  1.5267 3.870874       2.902309  
1 1 1 25  -21 0  o 12.630  1.6181 1.5245  0.3181  2.7467  0.7825  1.2825  0.3482  14.458  2.8062 10.802  1.6118 3.656829       3.236145  
1 1 1 25  -21 1  o 4.8397  2.4135 -1.6668 0.9480  -1.6668 0.9480  ?       ?       4.8397  2.4135 ?       ?      ?              ?         
1 1 1 25  -21 2  o 7.6419  3.4049 0.6487  1.0577  0.6487  1.0577  ?       ?       7.6419  3.4049 ?       ?      ?              ?         
1 1 1 25  -21 3  o 5.0783  2.4399 -0.5341 0.7201  -0.5341 0.7201  ?       ?       5.0783  2.4399 ?       ?      ?              ?         
1 1 1 25  -21 4  o 3.5932  1.6822 0.0000  0.0000  ?       ?       -0.1983 0.3012  ?       ?      3.5932  1.6822 ?              ?         
1 1 1 25  -21 5  o 5.9124  2.1267 0.0000  0.0000  ?       ?       0.4090  0.3216  ?       ?      5.9124  2.1267 ?              ?         
1 1 1 25  -21 6  o 12.896  1.4391 0.0000  0.0000  ?       ?       1.8063  0.3712  ?       ?      12.896  1.4391 ?              ?         
1 1 1 25  -21 7  o 9.6420  1.6735 1.5105  0.3642  0.5151  0.7398  1.8290  0.4185  6.6310  2.9100 12.653  1.6537 -6.021951      3.347038  
1 1 1 25  -21 8  o 7.2705  1.8831 0.6943  0.2853  0.6094  1.0303  0.7013  0.2969  7.0213  3.2182 7.5197  1.9561 -0.4984350     3.766106  
1 1 1 25  -21 9  o 11.255  1.5451 1.5128  0.2861  1.7878  0.6074  1.4344  0.3243  11.140  2.7414 11.370  1.4263 -0.2297335     3.090256  
1 1 1 25  -20 0  o 8.6081  3.1803 1.0519  0.7237  1.0519  0.7237  ?       ?       8.6081  3.1803 ?       ?      ?              ?         
1 1 1 25  -20 1  o 8.9011  3.4012 0.0000  0.0000  ?       ?       1.1973  0.8455  ?       ?      8.9011  3.4012 ?              ?         
1 1 1 25  -20 2  o 6.5451  2.0535 0.1422  0.5367  -0.2538 0.6996  0.7087  0.8366  5.4615  2.5580 7.6287  3.2132 -2.167229      4.107080  
1 1 1 25  -20 3  o 6.5765  3.0046 0.0000  0.0000  ?       ?       0.1215  0.8899  ?       ?      6.5765  3.0046 ?              ?         
1 1 1 25  -20 5  o 7.8674  1.7560 0.8821  0.3485  0.2508  0.6697  1.1166  0.4082  6.2193  2.7465 9.5155  2.1889 -3.296132      3.512040  
1 1 1 25  -20 6  o 5.8665  2.7589 -0.0946 0.8399  -0.0946 0.8399  ?       ?       5.8665  2.7589 ?       ?      ?              ?         
1 1 1 25  -20 9  o 8.3903  1.4717 0.2860  0.2599  2.2879  0.6157  -0.1480 0.2867  13.185  2.4255 3.5952  1.6674 9.590177       2.943320  
1 1 1 25  -20 10 o 12.348  2.6415 2.1274  0.6334  2.1274  0.6334  ?       ?       12.348  2.6415 ?       ?      ?              ?         
1 1 1 25  -19 0  o 14.034  2.3634 2.6089  0.6481  3.7879  1.0658  1.9169  0.8165  16.534  3.3399 11.535  3.3447 4.998396       4.726783  
1 1 1 25  -19 1  o 5.0985  2.5118 -1.3094 0.9213  -1.3094 0.9213  ?       ?       5.0985  2.5118 ?       ?      ?              ?         
1 1 1 25  -19 3  o 9.3933  3.4236 0.0000  0.0000  ?       ?       1.3522  0.8358  ?       ?      9.3933  3.4236 ?              ?         
1 1 1 25  -19 4  f 6.2747  1.8505 0.3514  0.2964  0.2662  0.8633  0.3628  0.3155  6.7721  3.0449 5.7774  2.1038 0.9947391      3.700974  
1 1 1 25  -19 5  o 5.1054  1.6099 0.0777  0.2635  0.0115  0.6519  0.0906  0.2881  5.7557  2.6129 4.4552  1.8814 1.300492       3.219790  
1 1 1 25  -19 7  o 11.895  2.7593 1.9674  0.6443  1.9674  0.6443  ?       ?       11.895  2.7593 ?       ?      ?              ?         
1 1 1 25  -19 8  o 7.5933  3.2157 0.7587  0.8455  0.7587  0.8455  ?       ?       7.5933  3.2157 ?       ?      ?              ?         
1 1 1 25  -19 9  o 10.780  1.4385 0.0000  0.0000  ?       ?       1.2865  0.3102  ?       ?      10.780  1.4385 ?              ?         
1 1 1 25  -19 10 o 6.1763  1.7703 -0.0995 0.4133  -1.0008 0.5378  1.2005  0.6458  3.7025  1.8424 8.6500  3.0234 -4.947478      3.540529  
1 1 1 25  -18 0  o 9.6668  1.3777 1.5290  0.3433  -0.7386 0.7219  2.1916  0.3903  4.9616  2.3976 14.372  1.3577 -9.410507      2.755306  
1 1 1 25  -18 1  o 4.8780  2.4377 -1.9258 0.9915  -1.9258 0.9915  ?       ?       4.8780  2.4377 ?       ?      ?              ?         
1 1 1 25  -18 2  o 3.0595  1.4951 0.0000  0.0000  ?       ?       -0.5055 0.3035  ?       ?      3.0595  1.4951 ?              ?         
1 1 1 25  -18 3  o 7.0248  3.1526 0.2750  0.9213  0.2750  0.9213  ?       ?       7.0248  3.1526 ?       ?      ?              ?         
1 1 1 25  -18 4  o 7.4157  1.7886 0.4006  0.2651  1.3454  0.6391  0.2042  0.2914  9.8640  2.9852 4.9674  1.9711 4.896601       3.577260  
1 1 1 25  -18 6  o 10.434  3.0103 1.5319  0.6630  1.5319  0.6630  ?       ?       10.434  3.0103 ?       ?      ?              ?         
1 1 1 25  -18 7  o 10.483  2.9071 1.5330  0.6304  1.5330  0.6304  ?       ?       10.483  2.9071 ?       ?      ?              ?         
1 1 1 25  -18 8  o 13.284  1.2708 0.0000  0.0000  ?       ?       1.9020  0.3376  ?       ?      13.284  1.2708 ?              ?         
1 1 1 25  -18 9  o 5.6803  1.8035 0.0804  0.4249  0.0823  0.5686  0.0780  0.6393  5.5757  2.4901 5.7848  2.6096 -0.2091050     3.606981  
1 1 1 25  -18 10 o 9.7718  1.5680 1.0685  0.2627  1.6350  0.5533  0.9037  0.2984  10.847  2.5839 8.6964  1.7773 2.150745       3.136087  
1 1 1 25  -18 11 o 7.3677  2.7249 0.7911  0.5316  0.7911  0.5316  ?       ?       7.3677  2.7249 ?       ?      ?              ?         
1 1 1 25  -17 0  o 11.799  3.0081 1.8149  0.7121  1.8149  0.7121  ?       ?       11.799  3.0081 ?       ?      ?              ?         
1 1 1 25  -17 1  o 4.3954  2.2221 -2.5777 0.9528  -2.5777 0.9528  ?       ?       4.3954  2.2221 ?       ?      ?              ?         
1 1 1 25  -17 2  o 7.1772  1.5114 0.6771  0.3399  -2.0993 0.9423  1.0924  0.3644  4.6093  2.3192 9.7451  1.9386 -5.135794      3.022729  
1 1 1 25  -17 3  o 13.726  2.9719 0.0000  0.0000  ?       ?       2.4857  0.7928  ?       ?      13.726  2.9719 ?              ?         
1 1 1 25  -17 4  o 19.568  1.1163 4.0798  0.4050  4.3470  0.7289  3.9605  0.4871  19.745  1.8457 19.391  1.2560 0.3535767      2.232529  
1 1 1 25  -17 5  o 9.7105  2.9588 1.2959  0.6265  1.2959  0.6265  ?       ?       9.7105  2.9588 ?       ?      ?              ?         
1 1 1 25  -17 6  o 5.8907  2.6162 0.1174  0.6195  0.1174  0.6195  ?       ?       5.8907  2.6162 ?       ?      ?              ?         
1 1 1 25  -17 7  o 19.908  2.5410 4.9456  1.0117  4.9456  1.0117  ?       ?       19.908  2.5410 ?       ?      ?              ?         
1 1 1 25  -17 8  o 10.516  2.0943 1.5808  0.4585  1.5917  0.6184  1.5676  0.6831  10.712  2.8399 10.320  3.0788 0.3923550      4.188521  
1 1 1 25  -17 9  o 4.7029  2.2137 -0.2801 0.5430  -0.2801 0.5430  ?       ?       4.7029  2.2137 ?       ?      ?              ?         
1 1 1 25  -17 10 o 14.034  2.0934 2.3728  0.5876  2.3728  0.5876  ?       ?       14.034  2.0934 ?       ?      ?              ?         
1 1 1 25  -17 11 o 13.085  2.8542 2.4663  0.7263  2.4663  0.7263  ?       ?       13.085  2.8542 ?       ?      ?              ?         
1 1 1 25  -16 0  o 11.070  1.7725 1.3890  0.3378  1.5924  0.7105  1.3296  0.3840  11.047  3.0938 11.094  1.7308 -0.4751587E-01 3.545056  
1 1 1 25  -16 1  o 6.4576  1.9522 0.2597  0.3162  0.3752  0.9270  0.2445  0.3363  7.4950  3.2735 5.4201  2.1281 2.074923       3.904418  
1 1 1 25  -16 2  o 7.4707  1.6566 0.7206  0.2937  0.1589  0.6157  0.8861  0.3342  6.1506  2.6771 8.7907  1.9521 -2.640151      3.313293  
1 1 1 25  -16 3  o 14.622  1.8253 2.6491  0.5038  4.2747  0.7463  1.2884  0.6828  19.558  1.9080 9.6856  3.1122 9.872440       3.650512  
1 1 1 25  -16 6  o 11.314  1.4067 0.0000  0.0000  ?       ?       1.3716  0.3183  ?       ?      11.314  1.4067 ?              ?         
1 1 1 25  -16 7  o 6.8060  1.8806 0.4061  0.4129  0.9580  0.5888  -0.1279 0.5791  8.3712  2.8905 5.2408  2.4066 3.130417       3.761205  
1 1 1 25  -16 8  o 9.2944  1.5833 0.6387  0.2602  2.1567  0.6203  0.3145  0.2866  13.134  2.4525 5.4553  2.0032 7.678186       3.166654  
1 1 1 25  -16 9  o 4.3600  2.0879 -0.4162 0.5166  -0.4162 0.5166  ?       ?       4.3600  2.0879 ?       ?      ?              ?         
1 1 1 25  -16 10 o 22.571  1.4119 5.0483  0.5439  7.8976  1.1989  4.3098  0.6103  25.328  2.3667 19.813  1.5402 5.515051       2.823727  
1 1 1 25  -16 11 o 4.5272  1.4403 -0.0135 0.2195  0.2548  0.4883  -0.0814 0.2457  5.5605  2.4016 3.4938  1.5909 2.066693       2.880672  
1 1 1 25  -15 0  o 7.1619  1.9406 0.5500  0.3195  0.2885  0.9238  0.5855  0.3405  7.2385  3.2073 7.0853  2.1858 0.1531720      3.881299  
1 1 1 25  -15 1  o 10.482  3.6076 1.5740  0.9165  1.5740  0.9165  ?       ?       10.482  3.6076 ?       ?      ?              ?         
1 1 1 25  -15 2  o 6.2653  1.7485 0.0800  0.2895  0.8966  0.6262  -0.1420 0.3265  8.4968  2.9763 4.0339  1.8360 4.462961       3.497056  
1 1 1 25  -15 3  o 9.9398  1.5847 0.9730  0.4452  2.5338  0.6404  -0.4871 0.6194  14.949  2.1418 4.9302  2.3363 10.01929       3.169495  
1 1 1 25  -15 4  o 8.2289  1.8959 0.0000  0.0000  ?       ?       0.7803  0.3058  ?       ?      8.2289  1.8959 ?              ?         
1 1 1 25  -15 6  o 4.9521  1.6734 -0.5679 0.4733  -1.5289 0.8762  -0.1718 0.5625  4.7639  2.3679 5.1403  2.3652 -0.3764262     3.346857  
1 1 1 25  -15 7  o 13.440  1.2317 0.0000  0.0000  ?       ?       1.9081  0.3311  ?       ?      13.440  1.2317 ?              ?         
1 1 1 25  -15 9  o 8.2367  1.9950 0.4356  0.2894  2.0791  0.8512  0.2207  0.3078  11.429  3.4422 5.0439  2.0177 6.385572       3.989943  
1 1 1 25  -15 10 o 14.558  1.0841 2.0518  0.2772  3.0124  0.5811  1.7687  0.3155  16.240  1.7890 12.877  1.2249 3.362918       2.168205  
1 1 1 25  -15 11 f 7.2036  1.7470 0.0000  0.0000  ?       ?       0.6194  0.2495  ?       ?      7.2036  1.7470 ?              ?         
1 1 1 25  -15 12 o 13.885  1.6986 2.2178  0.4717  2.2178  0.4717  ?       ?       13.885  1.6986 ?       ?      ?              ?         
1 1 1 25  -14 0  o 14.400  1.5655 2.7009  0.3611  1.6537  0.6556  3.1570  0.4327  11.405  2.8734 17.394  1.2437 -5.989276      3.131048  
1 1 1 25  -14 1  o 7.6351  2.0007 0.0000  0.0000  ?       ?       0.6750  0.3092  ?       ?      7.6351  2.0007 ?              ?         
1 1 1 25  -14 2  o 7.5231  1.2735 0.6911  0.2986  -1.1258 0.6001  1.2889  0.3442  4.0631  2.0078 10.983  1.5671 -6.920133      2.546996  
1 1 1 25  -14 3  o 13.242  1.7966 2.1083  0.4714  3.4954  0.6988  0.9496  0.6387  17.796  1.9633 8.6879  3.0094 9.107831       3.593194  
1 1 1 25  -14 4  o 9.3784  1.6757 0.0000  0.0000  ?       ?       0.9760  0.3030  ?       ?      9.3784  1.6757 ?              ?         
1 1 1 25  -14 5  o 5.4044  2.4176 0.0000  0.0000  ?       ?       -0.0067 0.5380  ?       ?      5.4044  2.4176 ?              ?         
1 1 1 25  -14 6  o 7.8435  2.7701 0.7798  0.5434  0.7798  0.5434  ?       ?       7.8435  2.7701 ?       ?      ?              ?         
1 1 1 25  -14 8  o 8.8482  1.9387 0.0000  0.0000  ?       ?       0.9197  0.3337  ?       ?      8.8482  1.9387 ?              ?         
1 1 1 25  -14 9  f 12.020  2.2832 1.7713  0.5291  1.7713  0.5291  ?       ?       12.020  2.2832 ?       ?      ?              ?         
1 1 1 25  -14 12 o 9.2438  1.4401 1.2714  0.2333  0.6576  0.5146  1.4301  0.2617  6.9064  2.6493 11.581  1.1300 -4.674781      2.880246  
1 1 1 25  -13 0  o 6.8227  1.7152 0.5061  0.2636  0.3730  0.6055  0.5372  0.2928  6.7679  2.7830 6.8776  2.0057 -0.1097860     3.430489  
1 1 1 25  -13 2  o 13.633  1.4948 2.3496  0.3285  1.6168  0.6125  2.6455  0.3892  11.348  2.7281 15.918  1.2226 -4.569485      2.989532  
1 1 1 25  -13 3  o 10.549  2.7740 0.0000  0.0000  ?       ?       1.3917  0.5931  ?       ?      10.549  2.7740 ?              ?         
1 1 1 25  -13 4  o 6.1892  2.7805 0.0035  0.7184  0.0035  0.7184  ?       ?       6.1892  2.7805 ?       ?      ?              ?         
1 1 1 25  -13 5  o 7.3208  1.8593 0.5344  0.3796  1.0800  0.5646  0.0846  0.5127  9.0968  2.8167 5.5449  2.4280 3.551831       3.718695  
1 1 1 25  -13 6  o 13.658  1.1969 1.9693  0.2809  2.1975  0.5747  1.8976  0.3220  13.859  2.0733 13.456  1.1966 0.4029636      2.393871  
1 1 1 25  -13 7  o 12.025  1.3426 1.7333  0.2734  1.4141  0.4990  1.8701  0.3268  10.721  2.3891 13.328  1.2259 -2.607108      2.685286  
1 1 1 25  -13 8  o 4.6916  1.6256 -0.5121 0.3161  -0.0037 0.8132  -0.6026 0.3430  6.2094  2.8516 3.1737  1.5616 3.035724       3.251211  
1 1 1 25  -13 9  o 5.1445  2.2846 0.0323  0.4723  0.0323  0.4723  ?       ?       5.1445  2.2846 ?       ?      ?              ?         
1 1 1 25  -13 10 o 5.7029  1.9091 0.0000  0.0000  ?       ?       0.3830  0.2564  ?       ?      5.7029  1.9091 ?              ?         
1 1 1 25  -13 11 o 3.8298  1.6606 0.0000  0.0000  ?       ?       0.0204  0.2352  ?       ?      3.8298  1.6606 ?              ?         
1 1 1 25  -13 12 o 4.8595  1.4593 0.1224  0.2525  -0.0499 0.3448  0.3217  0.3709  4.1968  1.9036 5.5223  2.2125 -1.325465      2.918667  
1 1 1 25  -12 1  o 7.8684  1.3342 0.8902  0.2643  -0.4232 0.5775  1.2381  0.2972  4.8743  2.2909 10.862  1.3682 -5.988214      2.668414  
1 1 1 25  -12 2  o 8.0864  2.7467 0.8053  0.5308  0.8053  0.5308  ?       ?       8.0864  2.7467 ?       ?      ?              ?         
1 1 1 25  -12 3  o 5.7070  1.6277 0.2449  0.2430  0.3110  0.5394  0.2280  0.2722  6.3429  2.6201 5.0712  1.9321 1.271655       3.255422  
1 1 1 25  -12 4  o 19.318  1.5027 3.2408  0.5078  6.6955  1.0900  2.2832  0.5739  24.279  2.2447 14.357  1.9986 9.922069       3.005464  
1 1 1 25  -12 5  o 5.5436  2.4501 0.0410  0.5345  0.0410  0.5345  ?       ?       5.5436  2.4501 ?       ?      ?              ?         
1 1 1 25  -12 6  o 6.6444  2.6212 0.4617  0.5125  0.4617  0.5125  ?       ?       6.6444  2.6212 ?       ?      ?              ?         
1 1 1 25  -12 7  o 9.9309  1.4771 1.3096  0.3099  0.4289  0.4792  1.9427  0.4063  6.4432  2.5369 13.419  1.5139 -6.975527      2.954252  
1 1 1 25  -12 8  o 3.1574  1.5894 -1.2256 0.4550  -1.2256 0.4550  ?       ?       3.1574  1.5894 ?       ?      ?              ?         
1 1 1 25  -12 9  o 14.044  1.0634 2.0862  0.2748  2.2992  0.5052  1.9968  0.3274  14.328  1.7628 13.760  1.1899 0.5683823      2.126800  
1 1 1 25  -12 10 o 2.6902  1.3119 0.0000  0.0000  ?       ?       -0.3653 0.2298  ?       ?      2.6902  1.3119 ?              ?         
1 1 1 25  -12 11 o 9.5921  2.3354 1.1634  0.4445  1.1634  0.4445  ?       ?       9.5921  2.3354 ?       ?      ?              ?         
1 1 1 25  -12 12 o 5.1524  2.1669 0.2156  0.3795  0.2156  0.3795  ?       ?       5.1524  2.1669 ?       ?      ?              ?         
1 1 1 25  -11 0  o 4.6627  1.8776 0.0000  0.0000  ?       ?       0.1389  0.2690  ?       ?      4.6627  1.8776 ?              ?         
1 1 1 25  -11 1  o 3.7403  1.3111 -0.6067 0.2488  -0.4243 0.5628  -0.6510 0.2774  4.8091  2.2607 2.6716  1.3285 2.137502       2.622179  
1 1 1 25  -11 2  f 4.9059  2.2847 -0.3058 0.5454  -0.3058 0.5454  ?       ?       4.9059  2.2847 ?       ?      ?              ?         
1 1 1 25  -11 3  o 6.1166  1.5458 0.4216  0.2582  -0.6778 0.7154  0.5863  0.2769  5.0772  2.4375 7.1561  1.9017 -2.078931      3.091585  
1 1 1 25  -11 4  o 7.0076  2.6055 0.0000  0.0000  ?       ?       0.5301  0.4873  ?       ?      7.0076  2.6055 ?              ?         
1 1 1 25  -11 5  o 16.508  0.9984 2.4794  0.2891  3.8281  0.6133  2.0942  0.3278  18.827  1.6289 14.189  1.1551 4.638271       1.996854  
1 1 1 25  -11 6  o 12.874  1.9725 1.8731  0.5079  1.8731  0.5079  ?       ?       12.874  1.9725 ?       ?      ?              ?         
1 1 1 25  -11 7  o 7.5993  2.0240 0.5130  0.3159  1.2344  0.8310  0.3910  0.3416  9.1850  3.4050 6.0136  2.1890 3.171425       4.047936  
1 1 1 25  -11 8  o 13.225  1.0601 1.7579  0.2591  2.2766  0.4885  1.5548  0.3057  14.334  1.7041 12.116  1.2615 2.218442       2.120220  
1 1 1 25  -11 9  o 9.9031  1.2918 1.1609  0.2238  1.0159  0.4098  1.2226  0.2672  9.0642  2.2645 10.742  1.2436 -1.677834      2.583507  
1 1 1 25  -11 10 o 12.080  1.1723 0.0000  0.0000  ?       ?       1.5520  0.2832  ?       ?      12.080  1.1723 ?              ?         
1 1 1 25  -11 11 f 9.9826  1.4302 1.1907  0.2755  1.1836  0.3866  1.1981  0.3928  9.9607  2.0111 10.005  2.0340 -0.4379368E-01 2.860345  
1 1 1 25  -11 12 o 9.1321  1.3580 1.0423  0.2498  0.5959  0.3533  1.4885  0.3532  6.7564  2.2408 11.508  1.5347 -4.751413      2.715965  
1 1 1 25  -10 0  o 6.7270  1.8568 0.0434  0.2409  1.2368  0.7776  -0.0833 0.2534  9.7629  3.3244 3.6911  1.6549 6.071785       3.713562  
1 1 1 25  -10 1  o 9.5404  1.5559 0.9987  0.2509  1.1151  0.5499  0.9681  0.2820  9.5030  2.7416 9.5779  1.4720 -0.7483578E-01 3.111785  
1 1 1 25  -10 3  o 10.490  1.7444 1.4456  0.3875  0.7410  0.6159  1.9072  0.4985  7.8502  2.9272 13.130  1.8983 -5.280205      3.488828  
1 1 1 25  -10 4  o 11.007  2.2622 1.4113  0.4809  1.4113  0.4809  ?       ?       11.007  2.2622 ?       ?      ?              ?         
1 1 1 25  -10 5  o 5.7782  2.4000 0.2263  0.4565  0.2263  0.4565  ?       ?       5.7782  2.4000 ?       ?      ?              ?         
1 1 1 25  -10 6  o 11.899  1.4602 0.0000  0.0000  ?       ?       1.5168  0.3475  ?       ?      11.899  1.4602 ?              ?         
1 1 1 25  -10 7  o 6.6075  1.4442 0.5972  0.2513  -1.1263 0.7986  0.7866  0.2647  4.8325  2.3794 8.3825  1.6374 -3.549960      2.888307  
1 1 1 25  -10 8  o 17.070  1.0725 0.0000  0.0000  ?       ?       3.0384  0.3662  ?       ?      17.070  1.0725 ?              ?         
1 1 1 25  -10 9  o 4.6259  1.7717 0.0000  0.0000  ?       ?       0.1930  0.2299  ?       ?      4.6259  1.7717 ?              ?         
1 1 1 25  -10 10 o 7.0789  2.2051 0.6366  0.3454  0.6366  0.3454  ?       ?       7.0789  2.2051 ?       ?      ?              ?         
1 1 1 25  -10 11 o 6.0861  2.2631 0.0000  0.0000  ?       ?       0.4226  0.3677  ?       ?      6.0861  2.2631 ?              ?         
1 1 1 25  -10 12 o 7.5882  1.1749 0.7093  0.1701  0.5378  0.2875  0.8017  0.2110  6.5540  2.0061 8.6224  1.2238 -2.068403      2.349889  
1 1 1 25  -9  0  o 15.332  2.4976 2.6971  0.7659  2.6971  0.7659  ?       ?       15.332  2.4976 ?       ?      ?              ?         
1 1 1 25  -9  2  o 7.1165  1.4018 0.6744  0.2472  -0.3366 0.5946  0.8857  0.2718  5.0919  2.3769 9.1410  1.4869 -4.049150      2.803634  
1 1 1 25  -9  3  o 16.468  1.7328 0.0000  0.0000  ?       ?       2.9520  0.5707  ?       ?      16.468  1.7328 ?              ?         
1 1 1 25  -9  5  o 2.8878  1.3898 0.0000  0.0000  ?       ?       -0.3178 0.2360  ?       ?      2.8878  1.3898 ?              ?         
1 1 1 25  -9  6  o 11.920  1.8190 2.1913  0.3876  0.9722  0.8382  2.5228  0.4371  8.4680  3.3486 15.372  1.4218 -6.903522      3.637924  
1 1 1 25  -9  7  o 6.9171  1.7571 0.0000  0.0000  ?       ?       0.5481  0.2436  ?       ?      6.9171  1.7571 ?              ?         
1 1 1 25  -9  8  f 10.577  1.0759 1.0744  0.2119  1.6553  0.3996  0.8472  0.2499  12.272  1.6281 8.8815  1.4070 3.390202       2.151841  
1 1 1 25  -9  9  o 7.9950  1.5134 0.0000  0.0000  ?       ?       0.7131  0.2332  ?       ?      7.9950  1.5134 ?              ?         
1 1 1 25  -9  10 o 7.5702  2.0704 0.7158  0.3224  0.7158  0.3224  ?       ?       7.5702  2.0704 ?       ?      ?              ?         
1 1 1 25  -9  11 o 2.8362  0.9794 -0.4738 0.1851  -0.2417 0.2653  -0.6938 0.2583  3.2478  1.5344 2.4245  1.2177 0.8232803      1.958848  
1 1 1 25  -9  12 o 2.5591  1.2520 0.0000  0.0000  ?       ?       -0.3595 0.2144  ?       ?      2.5591  1.2520 ?              ?         
1 1 1 25  -8  0  o 10.274  1.2985 0.0000  0.0000  ?       ?       1.0980  0.2668  ?       ?      10.274  1.2985 ?              ?         
1 1 1 25  -8  2  o 4.4891  1.4861 -0.2823 0.2745  -0.0375 0.5645  -0.3581 0.3142  5.5431  2.4781 3.4351  1.6410 2.108049       2.972173  
1 1 1 25  -8  3  o 5.4539  1.6388 0.1309  0.3112  0.2239  0.4638  0.0547  0.4196  5.8065  2.4159 5.1012  2.2150 0.7053351      3.277640  
1 1 1 25  -8  4  o 7.9034  1.4292 0.4560  0.2186  1.4060  0.4665  0.1887  0.2474  11.035  2.1915 4.7718  1.8352 6.263120       2.858426  
1 1 1 25  -8  6  o 8.8611  2.0074 0.9122  0.3212  1.2295  0.8608  0.8608  0.3462  9.1741  3.4527 8.5480  2.0486 0.6261139      4.014729  
1 1 1 25  -8  7  o 5.5996  1.0954 0.3026  0.1975  -0.7211 0.3709  0.7075  0.2333  3.2071  1.5833 7.9921  1.5143 -4.785061      2.190874  
1 1 1 25  -8  8  o 11.219  1.6492 1.3877  0.3701  1.3877  0.3701  ?       ?       11.219  1.6492 ?       ?      ?              ?         
1 1 1 25  -8  9  o 13.830  0.9007 2.1070  0.2342  1.3419  0.3338  2.8485  0.3286  11.100  1.5034 16.559  0.9921 -5.459018      1.801305  
1 1 1 25  -8  10 o 13.747  1.3510 2.0541  0.3714  2.0541  0.3714  ?       ?       13.747  1.3510 ?       ?      ?              ?         
1 1 1 25  -8  11 o 5.5814  1.1542 0.3320  0.1364  0.5108  0.2254  0.2287  0.1713  6.5773  1.7011 4.5855  1.5603 1.991768       2.308346  
1 1 1 25  -7  0  o 8.7194  1.5992 1.0773  0.2454  0.1616  0.7631  1.1828  0.2591  6.7534  2.9596 10.685  1.2125 -3.932032      3.198309  
1 1 1 25  -7  1  o 17.336  1.0612 3.4175  0.3362  2.3620  0.5390  4.0898  0.4301  14.747  1.8274 19.926  1.0794 -5.179165      2.122322  
1 1 1 25  -7  2  o 7.8864  2.8127 0.7501  0.5614  0.7501  0.5614  ?       ?       7.8864  2.8127 ?       ?      ?              ?         
1 1 1 25  -7  3  o 9.7546  1.4832 1.0695  0.3195  0.3050  0.4324  1.9879  0.4740  5.9877  2.3932 13.521  1.7527 -7.533760      2.966365  
1 1 1 25  -7  4  o 5.8924  1.3077 0.4101  0.1980  -0.1282 0.4036  0.5807  0.2272  4.5432  2.0602 7.2417  1.6112 -2.698419      2.615412  
1 1 1 25  -7  5  o 12.292  1.0184 1.6768  0.2261  1.4356  0.4003  1.7898  0.2740  11.433  1.7504 13.152  1.0416 -1.718234      2.036822  
1 1 1 25  -7  6  o 3.9870  1.3759 -0.3261 0.2599  -1.5571 0.7889  -0.1762 0.2753  4.4373  2.2113 3.5368  1.6379 0.9004147      2.751794  
1 1 1 25  -7  7  o 9.9301  1.1859 1.2004  0.2051  0.8190  0.3490  1.4018  0.2535  8.2663  2.1047 11.594  1.0935 -3.327584      2.371764  
1 1 1 25  -7  8  o 7.6408  1.1736 0.5584  0.1751  1.0698  0.3135  0.3265  0.2111  9.8817  1.5862 5.3999  1.7302 4.481808       2.347215  
1 1 1 25  -7  9  o 10.848  1.4497 1.2784  0.3145  1.2784  0.3145  ?       ?       10.848  1.4497 ?       ?      ?              ?         
1 1 1 25  -7  10 o 8.0936  1.0395 0.7660  0.1559  0.5718  0.2474  0.8938  0.2008  6.9697  1.7709 9.2174  1.0891 -2.247711      2.079003  
1 1 1 25  -7  11 o 8.4604  0.8337 0.7953  0.1328  0.6193  0.1955  0.9462  0.1810  7.4203  1.3686 9.5005  0.9523 -2.080156      1.667302  
1 1 1 25  -6  0  o 9.7924  1.2376 1.4904  0.2522  -0.0465 0.4558  2.1685  0.3028  5.0564  2.2451 14.528  1.0420 -9.472019      2.475149  
1 1 1 25  -6  1  o 16.389  0.9891 2.8678  0.2956  2.7092  0.5321  2.9386  0.3555  15.882  1.6751 16.897  1.0520 -1.015435      1.978109  
1 1 1 25  -6  2  o 9.0955  1.6609 1.0409  0.3104  0.7453  0.5007  1.2255  0.3956  7.8259  2.6676 10.365  1.9794 -2.539227      3.321806  
1 1 1 25  -6  3  o 7.4157  1.6025 0.6466  0.2625  0.5382  0.3941  0.7330  0.3520  6.9023  2.3667 7.9291  2.1611 -1.026846      3.204937  
1 1 1 25  -6  4  o 13.648  0.9085 1.8775  0.2275  2.1420  0.4252  1.7715  0.2692  14.183  1.4991 13.112  1.0267 1.071444       1.816980  
1 1 1 25  -6  5  o 15.970  0.8782 2.4624  0.2518  3.2033  0.5009  2.2119  0.2913  17.306  1.4473 14.634  0.9953 2.672490       1.756491  
1 1 1 25  -6  6  o 9.0532  1.7563 0.0000  0.0000  ?       ?       0.9270  0.3067  ?       ?      9.0532  1.7563 ?              ?         
1 1 1 25  -6  7  o 5.3394  1.1471 -0.0066 0.1674  0.7835  0.3124  -0.3251 0.1983  8.1635  1.9396 2.5153  1.2252 5.648211       2.294150  
1 1 1 25  -6  8  o 3.2679  1.4669 0.0000  0.0000  ?       ?       -0.0598 0.1996  ?       ?      3.2679  1.4669 ?              ?         
1 1 1 25  -6  9  o 12.651  0.9176 0.0000  0.0000  ?       ?       1.6617  0.2322  ?       ?      12.651  0.9176 ?              ?         
1 1 1 25  -6  10 o 2.9110  0.9487 -0.1251 0.1309  -0.2355 0.1990  -0.0408 0.1739  2.7171  1.2999 3.1048  1.3821 -0.3876705     1.897306  
1 1 1 25  -6  11 o 13.510  1.1129 1.9444  0.3007  1.9444  0.3007  ?       ?       13.510  1.1129 ?       ?      ?              ?         
1 1 1 25  -5  0  o 17.335  1.4891 3.1768  0.5163  3.1768  0.5163  ?       ?       17.335  1.4891 ?       ?      ?              ?         
1 1 1 25  -5  1  o 3.4746  1.6676 0.0000  0.0000  ?       ?       -0.4106 0.3342  ?       ?      3.4746  1.6676 ?              ?         
1 1 1 25  -5  2  o 10.523  1.1425 0.4737  0.3102  3.4143  0.5819  -0.6933 0.3666  17.804  1.6342 3.2425  1.5970 14.56194       2.285013  
1 1 1 25  -5  3  o 7.2108  1.1788 0.3580  0.2545  1.2981  0.3674  -0.5087 0.3528  10.988  1.6720 3.4338  1.6622 7.554099       2.357656  
1 1 1 25  -5  4  o 14.805  0.9666 0.0000  0.0000  ?       ?       2.2559  0.2862  ?       ?      14.805  0.9666 ?              ?         
1 1 1 25  -5  5  o 15.109  0.8293 2.4565  0.2408  2.0722  0.3774  2.7205  0.3128  13.974  1.3503 16.243  0.9629 -2.269232      1.658502  
1 1 1 25  -5  6  o 8.5198  1.7426 0.0850  0.2502  2.5059  0.8213  -0.1626 0.2627  13.569  3.0939 3.4705  1.6044 10.09867       3.485196  
1 1 1 25  -5  7  o 10.929  1.0363 0.0000  0.0000  ?       ?       1.2427  0.2265  ?       ?      10.929  1.0363 ?              ?         
1 1 1 25  -5  8  o 9.3207  0.9816 0.0000  0.0000  ?       ?       0.9017  0.1830  ?       ?      9.3207  0.9816 ?              ?         
1 1 1 25  -5  9  o 7.6658  0.9580 0.7231  0.1426  0.1946  0.2042  1.2270  0.1994  4.4712  1.6818 10.860  0.9179 -6.389274      1.915946  
1 1 1 25  -5  10 o 4.9959  0.8117 0.0093  0.1212  0.6954  0.2078  -0.3443 0.1492  8.0222  1.2951 1.9695  0.9787 6.052737       1.623319  
1 1 1 25  -5  11 o 11.103  0.8016 1.2756  0.1723  0.8988  0.2256  1.8040  0.2671  9.1244  1.2361 13.081  1.0210 -3.956587      1.603286  
1 1 1 25  -4  0  o 12.595  1.5568 0.0000  0.0000  ?       ?       1.6905  0.3922  ?       ?      12.595  1.5568 ?              ?         
1 1 1 25  -4  1  o 6.3020  1.3917 0.3161  0.2513  -0.2350 0.3552  0.8686  0.3557  3.9730  1.8478 8.6310  2.0815 -4.657956      2.783343  
1 1 1 25  -4  2  o 12.987  1.0374 1.7376  0.2656  2.2039  0.4127  1.4080  0.3469  14.455  1.4275 11.520  1.5057 2.934853       2.074857  
1 1 1 25  -4  3  o 7.3860  1.3717 0.6153  0.2335  0.1976  0.3311  1.0287  0.3293  5.1814  2.0844 9.5907  1.7836 -4.409346      2.743331  
1 1 1 25  -4  4  o 9.1786  1.2945 0.9573  0.2292  1.0822  0.3326  0.8445  0.3162  9.8002  1.7611 8.5569  1.8977 1.243217       2.588969  
1 1 1 25  -4  5  o 18.663  1.3816 0.0000  0.0000  ?       ?       3.7072  0.5157  ?       ?      18.663  1.3816 ?              ?         
1 1 1 25  -4  6  o 14.616  1.3802 0.0000  0.0000  ?       ?       2.2856  0.4035  ?       ?      14.616  1.3802 ?              ?         
1 1 1 25  -4  7  o 12.010  1.6632 2.3289  0.2586  1.0222  0.7496  2.5054  0.2756  8.4215  3.2070 15.598  0.8833 -7.176043      3.326393  
1 1 1 25  -4  8  o 8.1983  1.4628 0.7512  0.2312  0.7512  0.2312  ?       ?       8.1983  1.4628 ?       ?      ?              ?         
1 1 1 25  -4  9  o 2.5971  1.1995 0.0000  0.0000  ?       ?       -0.1003 0.1464  ?       ?      2.5971  1.1995 ?              ?         
1 1 1 25  -4  10 o 11.888  0.6793 1.5039  0.1566  1.3851  0.2478  1.5829  0.2021  11.414  1.0853 12.362  0.8173 -0.9478445     1.358605  
1 1 1 25  -4  11 o 6.2694  1.7437 0.4739  0.2265  0.4739  0.2265  ?       ?       6.2694  1.7437 ?       ?      ?              ?         
1 1 1 25  -3  0  o 9.4046  1.8777 0.0000  0.0000  ?       ?       1.0013  0.3407  ?       ?      9.4046  1.8777 ?              ?         
1 1 1 25  -3  1  o 10.239  1.9792 1.4842  0.3437  1.5639  0.3590  0.6080  1.1900  12.146  1.4776 8.3309  3.6723 3.815402       3.958411  
1 1 1 25  -3  2  o 6.6534  1.4553 0.4941  0.2181  0.6445  0.3162  0.3577  0.3011  7.4680  2.0541 5.8387  2.0621 1.629212       2.910611  
1 1 1 25  -3  3  o 8.0479  2.1219 0.7678  0.3464  0.7678  0.3464  ?       ?       8.0479  2.1219 ?       ?      ?              ?         
1 1 1 25  -3  4  o 3.9084  1.7348 0.0000  0.0000  ?       ?       -0.0430 0.2719  ?       ?      3.9084  1.7348 ?              ?         
1 1 1 25  -3  5  o 11.850  0.9093 1.4617  0.2136  1.2520  0.2827  1.7409  0.3262  10.868  1.3006 12.832  1.2712 -1.963715      1.818640  
1 1 1 25  -3  6  o 13.214  0.8359 1.8052  0.2186  1.5041  0.2895  2.2049  0.3335  11.937  1.2125 14.490  1.1509 -2.553561      1.671754  
1 1 1 25  -3  7  o 6.7238  2.9425 0.3776  0.7522  0.3776  0.7522  ?       ?       6.7238  2.9425 ?       ?      ?              ?         
1 1 1 25  -3  8  o 8.2853  0.8384 0.6902  0.1328  0.8824  0.2330  0.5978  0.1616  9.0425  1.2886 7.5281  1.0730 1.514438       1.676835  
1 1 1 25  -3  9  o 7.2432  0.9348 0.5951  0.1258  0.5074  0.2055  0.6478  0.1591  6.6277  1.5718 7.8587  1.0123 -1.230947      1.869518  
1 1 1 25  -3  10 o 4.9473  1.7145 0.2746  0.2073  0.2746  0.2073  ?       ?       4.9473  1.7145 ?       ?      ?              ?         
1 1 1 25  -2  0  o 14.465  1.5467 2.2309  0.4475  2.2309  0.4475  ?       ?       14.465  1.5467 ?       ?      ?              ?         
1 1 1 25  -2  1  f 9.3020  1.2743 0.9238  0.2304  0.5346  0.3015  1.4708  0.3574  6.8422  2.0461 11.762  1.5194 -4.919593      2.548542  
1 1 1 25  -2  2  o 7.6142  2.0137 0.6769  0.3114  0.6769  0.3114  ?       ?       7.6142  2.0137 ?       ?      ?              ?         
1 1 1 25  -2  3  o 15.688  1.4001 2.6229  0.4393  2.6229  0.4393  ?       ?       15.688  1.4001 ?       ?      ?              ?         
1 1 1 25  -2  4  o 5.6723  1.0396 0.1260  0.1772  0.8394  0.2698  -0.4149 0.2349  8.6717  1.6159 2.6730  1.3083 5.998657       2.079183  
1 1 1 25  -2  5  o 3.9466  1.7084 0.0000  0.0000  ?       ?       0.0199  0.2482  ?       ?      3.9466  1.7084 ?              ?         
1 1 1 25  -2  6  o 9.4170  1.2308 0.0000  0.0000  ?       ?       0.9386  0.2318  ?       ?      9.4170  1.2308 ?              ?         
1 1 1 25  -2  7  o 10.670  4.1042 0.0000  0.0000  ?       ?       2.5067  1.2376  ?       ?      10.670  4.1042 ?              ?         
1 1 1 25  -2  8  o 8.6831  1.2957 0.8063  0.2250  0.8063  0.2250  ?       ?       8.6831  1.2957 ?       ?      ?              ?         
1 1 1 25  -2  9  o 4.8373  1.0336 0.2845  0.1170  0.0947  0.2132  0.3662  0.1399  3.9546  1.6413 5.7199  1.2569 -1.765300      2.067273  
1 1 1 25  -2  10 o 6.1134  1.0143 0.4527  0.1215  0.3193  0.2096  0.5202  0.1492  5.2275  1.7261 6.9993  1.0657 -1.771743      2.028629  
1 1 1 25  -1  0  o 5.9046  1.3739 0.3585  0.2099  0.0746  0.3140  0.5877  0.2821  4.6315  1.9605 7.1777  1.9252 -2.546253      2.747763  
1 1 1 25  -1  1  o 11.085  1.0596 1.2685  0.2168  1.9668  0.3435  0.8061  0.2795  13.691  1.2544 8.4791  1.7081 5.211658       2.119232  
1 1 1 25  -1  2  o 17.726  0.8695 3.2125  0.3015  2.9012  0.3815  3.7298  0.4919  16.671  1.1443 18.780  1.3095 -2.109621      1.739053  
1 1 1 25  -1  3  o 14.186  1.1409 2.1017  0.3237  2.1017  0.3237  ?       ?       14.186  1.1409 ?       ?      ?              ?         
1 1 1 25  -1  4  o 13.590  1.2247 1.9492  0.3329  1.9492  0.3329  ?       ?       13.590  1.2247 ?       ?      ?              ?         
1 1 1 25  -1  5  o 5.4917  1.1685 0.3364  0.1420  0.4315  0.2034  0.2458  0.1984  6.1515  1.6277 4.8319  1.6769 1.319536       2.337015  
1 1 1 25  -1  6  o 3.0121  0.9695 -0.1255 0.1366  -0.3211 0.2101  0.0176  0.1797  2.6190  1.2718 3.4053  1.4636 -0.7862589     1.939008  
1 1 1 25  -1  7  o 8.4177  0.9276 0.7735  0.1463  0.5155  0.2002  1.0695  0.2144  6.7371  1.5214 10.098  1.0616 -3.361353      1.855193  
1 1 1 25  -1  8  o 7.7692  2.1445 0.9474  0.6234  1.6249  0.7307  -0.8641 1.1948  9.8128  3.2226 5.7257  2.8303 4.087137       4.289072  
1 1 1 25  0   0  o 4.4688  1.8499 0.0000  0.0000  ?       ?       0.1063  0.2698  ?       ?      4.4688  1.8499 ?              ?         
1 1 1 25  0   1  o 22.801  1.2776 5.4832  0.5826  5.4832  0.5826  ?       ?       22.801  1.2776 ?       ?      ?              ?         
1 1 1 25  0   3  o 12.973  0.8206 1.7276  0.2105  2.1137  0.3255  1.4499  0.2760  14.200  1.1460 11.747  1.1748 2.452868       1.641189  
1 1 1 25  0   4  o 3.7438  1.0557 0.0116  0.1397  -0.2398 0.2043  0.2325  0.1915  2.7641  1.3211 4.7236  1.6469 -1.959475      2.111304  
1 1 1 25  0   5  o 3.9254  0.9856 -0.0831 0.1364  0.3762  0.2016  -0.4711 0.1853  5.7295  1.6623 2.1213  1.0592 3.608200       1.971105  
1 1 1 25  0   6  o 4.6528  1.1634 0.2256  0.1404  0.1229  0.2117  0.3062  0.1876  4.1209  1.6631 5.1846  1.6274 -1.063722      2.326852  
1 1 1 25  0   7  f 5.8649  1.7284 0.4056  0.2163  0.4056  0.2163  ?       ?       5.8649  1.7284 ?       ?      ?              ?         
1 1 1 25  0   8  o 8.2629  0.9770 0.7871  0.1497  0.6337  0.2355  0.8910  0.1939  7.3484  1.6440 9.1774  1.0562 -1.828994      1.954076  
1 1 1 25  1   0  o 24.557  1.3562 6.4022  0.6661  6.4022  0.6661  ?       ?       24.557  1.3562 ?       ?      ?              ?         
1 1 1 25  1   1  o 11.400  1.2715 1.3721  0.2899  1.3721  0.2899  ?       ?       11.400  1.2715 ?       ?      ?              ?         
1 1 1 25  1   2  o 10.066  1.1576 1.0633  0.2330  1.0633  0.2330  ?       ?       10.066  1.1576 ?       ?      ?              ?         
1 1 1 25  1   3  o 3.2264  1.4349 0.0000  0.0000  ?       ?       -0.0426 0.1871  ?       ?      3.2264  1.4349 ?              ?         
1 1 1 25  1   4  o 7.3544  0.9892 0.6111  0.1405  0.3216  0.1956  0.9199  0.2020  5.3361  1.6591 9.3726  1.0778 -4.036424      1.978476  
1 1 1 25  1   5  o 2.8832  0.9433 -0.1793 0.1328  0.0062  0.1956  -0.3380 0.1809  3.4627  1.5080 2.3037  1.1337 1.158999       1.886645  
1 1 1 25  1   6  o 2.3399  0.8241 -0.4252 0.1344  -0.3178 0.2265  -0.4835 0.1669  2.7603  1.3354 1.9194  0.9658 0.8408371      1.648102  
1 1 1 25  1   7  o 8.5340  1.3874 0.8012  0.2368  0.8012  0.2368  ?       ?       8.5340  1.3874 ?       ?      ?              ?         
1 1 1 25  2   0  o 7.0709  2.0422 -0.0757 0.6335  1.3312  0.7878  -2.6503 1.0658  9.4824  3.3368 4.6593  2.3555 4.823072       4.084441  
1 1 1 25  2   1  o 11.336  0.8151 1.3487  0.1848  1.3509  0.2621  1.3466  0.2606  11.344  1.1551 11.328  1.1503 0.1556587E-01  1.630159  
1 1 1 25  2   2  o 4.2562  1.1655 0.1385  0.1411  0.2211  0.2186  0.0794  0.1847  4.7442  1.7488 3.7682  1.5412 0.9760261      2.330997  
1 1 1 25  2   4  o 4.5696  1.7167 0.2053  0.2126  0.2053  0.2126  ?       ?       4.5696  1.7167 ?       ?      ?              ?         
1 1 1 25  2   5  o 21.888  0.9444 4.3273  0.3639  7.2054  0.7729  3.5077  0.4124  25.563  1.5117 18.212  1.1323 7.351267       1.888755  
1 1 1 25  2   6  o 11.096  1.0109 0.0000  0.0000  ?       ?       1.2970  0.2243  ?       ?      11.096  1.0109 ?              ?         
1 1 1 25  2   7  o 10.051  0.8798 0.9701  0.1642  1.4740  0.3119  0.7770  0.1931  11.581  1.3466 8.5215  1.1328 3.059844       1.759682  
1 1 1 25  3   0  o 8.9791  1.2877 0.8568  0.2313  0.8568  0.2313  ?       ?       8.9791  1.2877 ?       ?      ?              ?         
1 1 1 25  3   1  o 6.1150  1.9959 -0.0246 0.5640  0.1164  0.7005  -0.2846 0.9512  6.0963  2.7418 6.1337  2.9013 -0.3743553E-01 3.991849  
1 1 1 25  3   3  o 9.5575  1.2423 0.9776  0.2375  0.9776  0.2375  ?       ?       9.5575  1.2423 ?       ?      ?              ?         
1 1 1 25  3   4  o 8.8063  1.3516 0.8413  0.2381  0.8413  0.2381  ?       ?       8.8063  1.3516 ?       ?      ?              ?         
1 1 1 25  3   5  o 17.485  1.1527 0.0000  0.0000  ?       ?       3.2691  0.4031  ?       ?      17.485  1.1527 ?              ?         
1 1 1 25  3   6  o 5.6456  1.1552 0.3891  0.1409  0.2819  0.2306  0.4529  0.1781  5.0150  1.8011 6.2762  1.4472 -1.261248      2.310476  
1 1 1 25  4   0  o 7.3461  0.9952 0.5830  0.1427  0.7210  0.2140  0.4725  0.1915  8.2184  1.3017 6.4737  1.5058 1.744703       1.990437  
1 1 1 25  4   1  o 10.816  0.7900 1.2362  0.1706  1.2722  0.2502  1.2050  0.2332  10.949  1.1424 10.683  1.0915 0.2659845      1.580019  
1 1 1 25  4   2  o 6.5083  1.9692 0.1229  0.5550  0.9496  0.6932  -1.3530 0.9262  8.0772  3.0816 4.9395  2.4524 3.137753       3.938326  
1 1 1 25  4   3  f 11.805  1.8001 2.0594  0.6682  4.3123  0.8867  -0.9020 1.0165  18.222  2.4329 5.3882  2.6538 12.83394       3.600227  
1 1 1 25  4   4  f 12.446  0.7915 1.6725  0.1935  1.4720  0.2895  1.8344  0.2602  11.676  1.2397 13.216  0.9844 -1.539755      1.582987  
1 1 1 25  5   0  o 8.9433  1.2199 0.0000  0.0000  ?       ?       0.8554  0.2182  ?       ?      8.9433  1.2199 ?              ?         
1 1 1 25  5   1  o 12.034  0.8326 1.5180  0.1969  1.1730  0.2659  1.9370  0.2931  10.480  1.2688 13.588  1.0784 -3.108031      1.665176  
1 1 1 25  5   2  f 8.2176  1.1344 0.0000  0.0000  ?       ?       0.7219  0.1864  ?       ?      8.2176  1.1344 ?              ?         
1 1 1 25  5   3  o 4.9719  1.0831 0.2717  0.1483  -0.0844 0.2441  0.4801  0.1868  3.4800  1.5849 6.4637  1.4766 -2.983639      2.166179  
1 1 1 25  6   0  o 14.138  1.2203 2.1501  0.3451  2.1501  0.3451  ?       ?       14.138  1.2203 ?       ?      ?              ?         
1 1 1 25  6   1  o 2.9252  1.3233 0.0000  0.0000  ?       ?       -0.0585 0.1656  ?       ?      2.9252  1.3233 ?              ?         
1 1 1 25  6   2  o 9.3447  1.3958 0.9645  0.2609  0.9645  0.2609  ?       ?       9.3447  1.3958 ?       ?      ?              ?         
1 1 1 25  7   0  o 8.9629  0.9632 0.7727  0.1567  1.4029  0.2817  0.4904  0.1885  11.395  1.2360 6.5305  1.4777 4.864800       1.926428  
1 1 1 26  -23 0  o 4.2908  2.1454 -1.3894 0.7765  -1.3894 0.7765  ?       ?       4.2908  2.1454 ?       ?      ?              ?         
1 1 1 26  -23 1  o 10.368  1.5463 1.9223  0.4592  -0.7568 0.9359  2.7721  0.5271  5.2511  2.5823 15.486  1.7018 -10.23453      3.092676  
1 1 1 26  -22 0  o 6.6086  1.8747 0.5691  0.3363  0.2608  0.9472  0.6136  0.3597  6.3947  2.9908 6.8225  2.2612 -0.4278460     3.749346  
1 1 1 26  -22 1  o 5.4494  2.1756 0.0000  0.0000  ?       ?       0.3142  0.3570  ?       ?      5.4494  2.1756 ?              ?         
1 1 1 26  -22 2  o 4.7260  2.0198 0.0000  0.0000  ?       ?       0.1323  0.3388  ?       ?      4.7260  2.0198 ?              ?         
1 1 1 26  -22 3  o 5.9194  2.7053 0.1635  0.7221  0.1635  0.7221  ?       ?       5.9194  2.7053 ?       ?      ?              ?         
1 1 1 26  -21 0  o 16.744  1.3349 2.6508  0.3754  4.4475  0.8579  2.2253  0.4175  19.190  2.2352 14.298  1.4600 4.892876       2.669802  
1 1 1 26  -21 1  o 9.6482  3.2120 1.4287  0.7259  1.4287  0.7259  ?       ?       9.6482  3.2120 ?       ?      ?              ?         
1 1 1 26  -21 2  f 4.0324  2.0373 -1.9340 0.7880  -1.9340 0.7880  ?       ?       4.0324  2.0373 ?       ?      ?              ?         
1 1 1 26  -21 3  o 8.4646  2.0113 0.0000  0.0000  ?       ?       0.8954  0.3359  ?       ?      8.4646  2.0113 ?              ?         
1 1 1 26  -21 4  o 8.0931  3.5816 1.3272  1.1472  1.3272  1.1472  ?       ?       8.0931  3.5816 ?       ?      ?              ?         
1 1 1 26  -21 5  o 6.3898  1.9992 0.4189  0.5029  0.4552  0.6647  0.3703  0.7689  6.4099  2.7856 6.3697  2.8683 0.4016352E-01  3.998383  
1 1 1 26  -21 6  o 7.7244  1.8349 0.6007  0.2800  1.5175  0.6487  0.3908  0.3104  9.7434  3.0193 5.7054  2.0857 4.037936       3.669704  
1 1 1 26  -20 0  o 11.790  1.7284 1.5683  0.3195  2.2128  0.7562  1.4282  0.3525  12.240  3.0875 11.339  1.5544 0.9009752      3.456754  
1 1 1 26  -20 1  o 9.3416  3.2173 1.4269  0.7291  1.4269  0.7291  ?       ?       9.3416  3.2173 ?       ?      ?              ?         
1 1 1 26  -20 2  o 8.0349  1.9452 0.5494  0.2917  1.7506  0.7627  0.3436  0.3157  10.481  3.2793 5.5888  2.0933 4.892371       3.890437  
1 1 1 26  -20 3  o 5.9692  1.9418 -0.4012 0.6167  -2.0613 0.9988  0.6218  0.7840  4.6898  2.3599 7.2485  3.0843 -2.558727      3.883518  
1 1 1 26  -20 4  o 7.7125  1.7493 0.8344  0.3012  0.5349  0.6826  0.9068  0.3357  6.7841  2.8820 8.6409  1.9833 -1.856728      3.498511  
1 1 1 26  -20 5  o 7.5204  2.0778 0.0000  0.0000  ?       ?       0.7223  0.3227  ?       ?      7.5204  2.0778 ?              ?         
1 1 1 26  -20 7  o 8.4891  1.5752 1.2095  0.3420  -0.2276 0.8608  1.4788  0.3727  5.6142  2.6902 11.364  1.6396 -5.749702      3.150458  
1 1 1 26  -19 0  o 7.1604  1.9095 0.4790  0.2965  1.0629  0.7192  0.3594  0.3255  8.5539  3.1683 5.7670  2.1324 2.786865       3.819079  
1 1 1 26  -19 1  o 5.9172  2.8493 -0.5414 0.9956  -0.5414 0.9956  ?       ?       5.9172  2.8493 ?       ?      ?              ?         
1 1 1 26  -19 2  o 8.8495  3.2965 0.0000  0.0000  ?       ?       1.2424  0.7807  ?       ?      8.8495  3.2965 ?              ?         
1 1 1 26  -19 3  o 11.718  1.7036 1.6664  0.3082  1.9515  0.7238  1.6032  0.3406  11.335  3.1031 12.102  1.4071 -0.7675190     3.407250  
1 1 1 26  -19 6  o 11.967  1.9310 1.6640  0.3213  2.6624  0.9286  1.5282  0.3424  12.219  3.5748 11.716  1.4615 0.5033503      3.862046  
1 1 1 26  -19 7  o 14.573  1.4534 2.6398  0.3436  2.4141  0.6715  2.7198  0.3999  13.295  2.6188 15.850  1.2614 -2.555575      2.906738  
1 1 1 26  -19 8  o 4.8041  1.9458 0.0000  0.0000  ?       ?       0.2061  0.2913  ?       ?      4.8041  1.9458 ?              ?         
1 1 1 26  -18 0  o 12.629  2.1169 1.6418  0.3506  3.0908  1.1279  1.4868  0.3689  13.603  3.9269 11.654  1.5827 1.949179       4.233851  
1 1 1 26  -18 1  o 8.1748  2.1634 0.8807  0.5316  1.4173  0.7133  0.2102  0.7973  9.8250  3.1835 6.5246  2.9303 3.300374       4.326784  
1 1 1 26  -18 2  o 9.2864  1.5712 1.3376  0.3155  0.2234  0.6970  1.6247  0.3538  6.3091  2.7919 12.264  1.4424 -5.954674      3.142488  
1 1 1 26  -18 3  o 9.0673  1.8343 0.0000  0.0000  ?       ?       0.9555  0.3210  ?       ?      9.0673  1.8343 ?              ?         
1 1 1 26  -18 4  o 4.1738  1.4425 -0.3494 0.3077  -2.7181 1.0512  -0.1275 0.3217  4.4366  2.2586 3.9109  1.7950 0.5257504      2.885037  
1 1 1 26  -18 5  o 4.2355  1.3841 -0.1623 0.2783  -1.2825 0.6549  0.0847  0.3075  3.9993  1.9961 4.4717  1.9180 -0.4724154     2.768228  
1 1 1 26  -18 6  o 8.4361  1.8265 0.6646  0.2839  1.6520  0.6625  0.4426  0.3142  10.745  2.9806 6.1273  2.1119 4.617518       3.652922  
1 1 1 26  -18 7  o 7.1612  1.8067 0.4093  0.2792  1.4694  0.6489  0.1684  0.3093  9.5959  3.0291 4.7265  1.9701 4.869406       3.613401  
1 1 1 26  -17 0  o 11.260  2.1293 1.7710  0.4979  2.0578  0.6826  1.4450  0.7279  12.543  2.7938 9.9764  3.2141 2.566301       4.258638  
1 1 1 26  -17 1  o 11.872  1.6197 2.1838  0.3581  0.6957  0.6562  2.8149  0.4273  7.4798  2.9611 16.265  1.3135 -8.785263      3.239344  
1 1 1 26  -17 2  o 11.718  1.6767 1.7664  0.3197  1.5132  0.6744  1.8398  0.3631  10.339  3.0533 13.096  1.3865 -2.757032      3.353382  
1 1 1 26  -17 3  o 5.7350  1.8674 -0.0720 0.3107  0.6566  0.9076  -0.1687 0.3306  7.5585  3.2695 3.9115  1.8051 3.647039       3.734720  
1 1 1 26  -17 4  o 11.653  1.6553 1.5588  0.3052  1.8757  0.6938  1.4827  0.3398  11.608  2.9750 11.698  1.4525 -0.9045410E-01 3.310671  
1 1 1 26  -17 5  o 4.3407  1.3720 -0.1149 0.2752  -1.7619 0.6793  0.2086  0.3011  3.7478  1.8931 4.9337  1.9864 -1.185865      2.743997  
1 1 1 26  -17 6  f 15.486  2.2675 2.9528  0.7023  2.9528  0.7023  ?       ?       15.486  2.2675 ?       ?      ?              ?         
1 1 1 26  -17 7  o 6.0056  2.0950 0.0000  0.0000  ?       ?       0.4258  0.3100  ?       ?      6.0056  2.0950 ?              ?         
1 1 1 26  -17 8  o 6.5082  1.7156 0.5474  0.2751  0.4325  0.6432  0.5732  0.3044  6.3032  2.7398 6.7132  2.0658 -0.4100800     3.431296  
1 1 1 26  -17 9  o 9.9116  2.8459 0.0000  0.0000  ?       ?       1.4716  0.5940  ?       ?      9.9116  2.8459 ?              ?         
1 1 1 26  -16 0  o 6.7396  2.8430 0.3966  0.6566  0.3966  0.6566  ?       ?       6.7396  2.8430 ?       ?      ?              ?         
1 1 1 26  -16 1  o 9.6370  1.5833 1.3994  0.3220  0.3440  0.6580  1.7317  0.3692  6.5780  2.8130 12.696  1.4541 -6.118032      3.166630  
1 1 1 26  -16 2  o 9.3261  2.1229 0.7321  0.3221  2.2534  0.9431  0.5313  0.3427  11.971  3.6270 6.6816  2.2071 5.289104       4.245750  
1 1 1 26  -16 3  o 11.551  1.3753 0.0000  0.0000  ?       ?       1.4294  0.3177  ?       ?      11.551  1.3753 ?              ?         
1 1 1 26  -16 4  o 9.2160  1.3281 1.3280  0.3120  -0.4072 0.5973  1.9790  0.3659  4.8273  2.2908 13.605  1.3446 -8.777445      2.656246  
1 1 1 26  -16 5  o 6.5033  2.7767 0.3814  0.6394  0.3814  0.6394  ?       ?       6.5033  2.7767 ?       ?      ?              ?         
1 1 1 26  -16 6  o 8.1497  1.8639 0.0000  0.0000  ?       ?       0.7957  0.2973  ?       ?      8.1497  1.8639 ?              ?         
1 1 1 26  -16 7  o 20.563  1.2028 0.0000  0.0000  ?       ?       4.4844  0.4947  ?       ?      20.563  1.2028 ?              ?         
1 1 1 26  -16 8  o 8.2509  2.1289 1.0164  0.4387  1.3788  0.7518  0.8294  0.5401  8.9615  3.2490 7.5403  2.7518 1.421136       4.257740  
1 1 1 26  -16 9  o 9.8052  1.5995 0.0000  0.0000  ?       ?       1.0890  0.3137  ?       ?      9.8052  1.5995 ?              ?         
1 1 1 26  -15 0  o 6.5282  2.7858 0.3212  0.6429  0.3212  0.6429  ?       ?       6.5282  2.7858 ?       ?      ?              ?         
1 1 1 26  -15 1  o 8.2495  2.1198 0.6205  0.3237  1.5337  0.9310  0.4950  0.3452  9.9591  3.6150 6.5400  2.2151 3.419160       4.239660  
1 1 1 26  -15 3  o 11.052  2.7502 1.6068  0.6062  1.6068  0.6062  ?       ?       11.052  2.7502 ?       ?      ?              ?         
1 1 1 26  -15 4  o 21.560  1.7264 5.1720  0.7444  5.1720  0.7444  ?       ?       21.560  1.7264 ?       ?      ?              ?         
1 1 1 26  -15 6  o 9.2783  1.3403 0.4061  0.2583  2.5497  0.6011  -0.0793 0.2860  14.721  2.0417 3.8356  1.7370 10.88537       2.680611  
1 1 1 26  -15 7  o 7.7153  3.0421 0.8842  0.6900  0.8842  0.6900  ?       ?       7.7153  3.0421 ?       ?      ?              ?         
1 1 1 26  -15 8  o 10.264  1.3582 1.7462  0.3076  -0.0129 0.5760  2.4482  0.3639  5.3542  2.4374 15.174  1.1990 -9.819408      2.716383  
1 1 1 26  -15 10 o 5.9971  1.5996 0.4480  0.3094  -1.1190 0.8737  0.6725  0.3308  4.7869  2.3773 7.2074  2.1409 -2.420511      3.199214  
1 1 1 26  -14 0  o 12.740  1.6127 1.9061  0.3571  1.9403  0.6732  1.8927  0.4213  12.267  2.8039 13.213  1.5943 -0.9462385     3.225408  
1 1 1 26  -14 1  o 6.0362  1.8004 0.3005  0.3093  -0.4182 0.9488  0.3859  0.3271  6.1040  2.8921 5.9684  2.1452 0.1355352      3.600824  
1 1 1 26  -14 2  o 10.913  1.6113 1.5760  0.2938  1.1111  0.6091  1.7169  0.3354  9.0893  2.9415 12.737  1.3165 -3.647648      3.222645  
1 1 1 26  -14 3  o 16.720  1.1831 0.0000  0.0000  ?       ?       2.9336  0.3956  ?       ?      16.720  1.1831 ?              ?         
1 1 1 26  -14 5  o 5.0978  2.3316 -0.1142 0.5375  -0.1142 0.5375  ?       ?       5.0978  2.3316 ?       ?      ?              ?         
1 1 1 26  -14 6  o 6.5786  1.8207 0.3799  0.2604  0.8116  0.6950  0.3094  0.2808  7.7499  3.0540 5.4073  1.9831 2.342563       3.641388  
1 1 1 26  -14 7  o 5.9741  1.6786 0.1242  0.3732  -0.7118 0.5412  0.8818  0.5152  4.0612  1.9873 7.8869  2.7058 -3.825640      3.357175  
1 1 1 26  -14 8  o 12.349  1.2049 0.0000  0.0000  ?       ?       1.6164  0.2976  ?       ?      12.349  1.2049 ?              ?         
1 1 1 26  -14 9  o 3.0571  1.5063 0.0000  0.0000  ?       ?       -0.5867 0.3316  ?       ?      3.0571  1.5063 ?              ?         
1 1 1 26  -14 10 o 6.3672  1.3980 0.5729  0.2516  -0.4896 0.5982  0.8012  0.2773  4.5271  2.1868 8.2073  1.7422 -3.680204      2.795943  
1 1 1 26  -13 0  o 7.5339  1.9261 -0.3488 0.3077  2.1364  0.9157  -0.6650 0.3267  12.069  3.5559 2.9983  1.4816 9.071143       3.852228  
1 1 1 26  -13 1  o 17.019  1.9809 3.2734  0.6742  3.2734  0.6742  ?       ?       17.019  1.9809 ?       ?      ?              ?         
1 1 1 26  -13 2  o 13.975  1.2483 1.9959  0.2951  2.4839  0.6328  1.8602  0.3336  14.658  2.1585 13.293  1.2547 1.364840       2.496643  
1 1 1 26  -13 3  o 4.0812  1.7995 0.0000  0.0000  ?       ?       -0.0189 0.2860  ?       ?      4.0812  1.7995 ?              ?         
1 1 1 26  -13 4  o 4.1093  1.3760 -0.1988 0.2461  -0.5042 0.5684  -0.1284 0.2730  4.5810  2.1929 3.6376  1.6628 0.9434755      2.752062  
1 1 1 26  -13 5  o 14.988  2.0029 2.5874  0.6004  2.5874  0.6004  ?       ?       14.988  2.0029 ?       ?      ?              ?         
1 1 1 26  -13 6  o 9.7075  1.3773 0.1311  0.4114  3.0851  0.7082  -1.3731 0.5054  16.120  2.1967 3.2953  1.6619 12.82429       2.754506  
1 1 1 26  -13 7  o 10.949  1.3360 0.0000  0.0000  ?       ?       1.2959  0.2925  ?       ?      10.949  1.3360 ?              ?         
1 1 1 26  -13 8  f 8.8045  1.4663 1.1085  0.2613  0.4724  0.5089  1.3363  0.3045  6.4816  2.5938 11.127  1.3683 -4.645784      2.932559  
1 1 1 26  -13 9  o 5.6246  2.1361 0.0000  0.0000  ?       ?       0.3635  0.3318  ?       ?      5.6246  2.1361 ?              ?         
1 1 1 26  -13 10 o 7.7807  1.7635 0.0000  0.0000  ?       ?       0.7235  0.2681  ?       ?      7.7807  1.7635 ?              ?         
1 1 1 26  -12 1  o 6.3723  1.5442 0.4843  0.2643  -0.2294 0.5895  0.6639  0.2957  5.1837  2.3991 7.5609  1.9448 -2.377210      3.088392  
1 1 1 26  -12 2  o 11.082  2.5691 1.5393  0.5588  1.5393  0.5588  ?       ?       11.082  2.5691 ?       ?      ?              ?         
1 1 1 26  -12 3  o 8.0997  1.7495 0.0000  0.0000  ?       ?       0.7457  0.2754  ?       ?      8.0997  1.7495 ?              ?         
1 1 1 26  -12 5  o 4.5405  1.5272 -0.2627 0.2611  0.0495  0.6478  -0.3233 0.2853  5.8339  2.6295 3.2471  1.5542 2.586816       3.054498  
1 1 1 26  -12 6  o 4.6758  1.5243 -0.1704 0.3324  -0.2845 0.4891  -0.0725 0.4533  4.5403  2.1288 4.8113  2.1824 -0.2709966     3.048666  
1 1 1 26  -12 7  o 9.7783  1.4871 1.0604  0.2533  1.4287  0.5072  0.9381  0.2924  10.509  2.4552 9.0476  1.6786 1.461585       2.974165  
1 1 1 26  -12 8  o 3.4023  1.1773 -0.6175 0.2733  -1.3301 0.4931  -0.3015 0.3284  3.2423  1.6352 3.5623  1.6942 -0.3199499     2.354636  
1 1 1 26  -12 10 o 7.0159  2.4908 0.6722  0.4399  0.6722  0.4399  ?       ?       7.0159  2.4908 ?       ?      ?              ?         
1 1 1 26  -11 0  o 6.5700  2.0046 0.0000  0.0000  ?       ?       0.4909  0.2874  ?       ?      6.5700  2.0046 ?              ?         
1 1 1 26  -11 1  o 3.6720  1.7303 0.0000  0.0000  ?       ?       -0.3004 0.3336  ?       ?      3.6720  1.7303 ?              ?         
1 1 1 26  -11 2  o 11.287  2.4603 1.5675  0.5400  1.5675  0.5400  ?       ?       11.287  2.4603 ?       ?      ?              ?         
1 1 1 26  -11 3  o 15.171  1.0555 2.2227  0.2823  3.0466  0.5828  1.9702  0.3226  16.619  1.7534 13.722  1.1755 2.897250       2.110989  
1 1 1 26  -11 4  o 11.402  1.4753 1.7522  0.2781  1.0288  0.5235  2.0367  0.3283  8.8679  2.7052 13.935  1.1778 -5.067605      2.950537  
1 1 1 26  -11 5  o 5.8423  1.7329 0.1990  0.3736  -0.3650 0.6272  0.5091  0.4651  5.0275  2.3701 6.6572  2.5288 -1.629721      3.465838  
1 1 1 26  -11 6  o 7.1680  2.6201 0.6398  0.4898  0.6398  0.4898  ?       ?       7.1680  2.6201 ?       ?      ?              ?         
1 1 1 26  -11 7  o 14.474  1.0519 2.1602  0.2731  2.6124  0.5343  2.0003  0.3177  15.191  1.7586 13.757  1.1547 1.434261       2.103762  
1 1 1 26  -11 8  o 6.5333  2.2775 0.0000  0.0000  ?       ?       0.5269  0.3663  ?       ?      6.5333  2.2775 ?              ?         
1 1 1 26  -11 9  o 9.0324  1.3494 0.7696  0.2267  1.6681  0.4507  0.4654  0.2622  11.886  1.8959 6.1785  1.9208 5.707781       2.698853  
1 1 1 26  -11 10 o 3.3125  1.5586 0.0000  0.0000  ?       ?       -0.2108 0.2687  ?       ?      3.3125  1.5586 ?              ?         
1 1 1 26  -10 0  o 3.6183  1.2571 -0.4936 0.2504  -0.7870 0.5422  -0.4141 0.2823  4.1560  2.0247 3.0806  1.4905 1.075387       2.514119  
1 1 1 26  -10 2  o 5.1738  1.3083 0.1227  0.2494  -1.2940 0.5154  0.5559  0.2850  3.4413  1.7247 6.9062  1.9677 -3.464919      2.616604  
1 1 1 26  -10 3  o 10.058  1.4797 1.3491  0.2605  0.8154  0.5052  1.5423  0.3040  8.0124  2.6797 12.104  1.2558 -4.091110      2.959311  
1 1 1 26  -10 4  o 5.2003  1.6266 -0.1879 0.2478  0.6221  0.6258  -0.3384 0.2698  7.2944  2.8905 3.1063  1.4927 4.188101       3.253188  
1 1 1 26  -10 5  o 7.1972  2.5148 0.0000  0.0000  ?       ?       0.6432  0.4468  ?       ?      7.1972  2.5148 ?              ?         
1 1 1 26  -10 6  o 13.185  1.1976 0.0000  0.0000  ?       ?       1.8342  0.3158  ?       ?      13.185  1.1976 ?              ?         
1 1 1 26  -10 7  o 4.8717  1.8886 0.0000  0.0000  ?       ?       0.2214  0.2631  ?       ?      4.8717  1.8886 ?              ?         
1 1 1 26  -10 8  o 12.636  1.8006 2.7486  0.3335  1.1577  0.9230  2.9875  0.3577  8.3979  3.4417 16.873  1.0599 -8.475468      3.601216  
1 1 1 26  -10 9  o 6.6725  1.4742 0.5644  0.2131  0.5258  0.3804  0.5821  0.2572  6.4172  2.3125 6.9278  1.8290 -0.5106001     2.948358  
1 1 1 26  -9  0  o 6.8507  1.5624 0.5606  0.2332  0.2723  0.5280  0.6305  0.2599  6.2098  2.5804 7.4917  1.7622 -1.281897      3.124708  
1 1 1 26  -9  1  o 5.5826  1.6076 -0.0053 0.3362  -0.6508 0.4836  0.5984  0.4677  3.9962  1.9371 7.1689  2.5661 -3.172663      3.215134  
1 1 1 26  -9  2  o 12.434  1.9892 1.7491  0.4947  1.7491  0.4947  ?       ?       12.434  1.9892 ?       ?      ?              ?         
1 1 1 26  -9  3  o 6.7236  2.6212 0.4869  0.5084  0.4869  0.5084  ?       ?       6.7236  2.6212 ?       ?      ?              ?         
1 1 1 26  -9  4  o 7.4135  1.5967 0.2495  0.2409  1.5297  0.5806  -0.0167 0.2648  10.887  2.6810 3.9402  1.7350 6.946586       3.193367  
1 1 1 26  -9  5  o 3.7240  1.2839 -0.6642 0.3110  -0.9321 0.4424  -0.4022 0.4374  3.3753  1.6784 4.0727  1.9434 -0.6973872     2.567804  
1 1 1 26  -9  7  f 4.2966  1.9211 0.0000  0.0000  ?       ?       -0.0272 0.3393  ?       ?      4.2966  1.9211 ?              ?         
1 1 1 26  -9  8  o 3.0122  1.5061 -0.9615 0.3890  -0.9615 0.3890  ?       ?       3.0122  1.5061 ?       ?      ?              ?         
1 1 1 26  -9  9  o 8.2288  1.5831 0.0000  0.0000  ?       ?       0.7836  0.2512  ?       ?      8.2288  1.5831 ?              ?         
1 1 1 26  -9  10 o 2.8338  1.4093 -0.6614 0.3124  -0.6614 0.3124  ?       ?       2.8338  1.4093 ?       ?      ?              ?         
1 1 1 26  -8  0  o 6.6190  1.5205 0.1310  0.2300  1.1494  0.5067  -0.1333 0.2581  9.6833  2.5723 3.5547  1.6218 6.128583       3.040948  
1 1 1 26  -8  1  o 5.5458  1.9108 0.0000  0.0000  ?       ?       0.3287  0.2572  ?       ?      5.5458  1.9108 ?              ?         
1 1 1 26  -8  2  o 15.449  0.9990 2.1547  0.2591  3.3469  0.5888  1.8685  0.2885  17.486  1.6837 13.413  1.0756 4.073155       1.997982  
1 1 1 26  -8  3  o 6.0286  1.5496 0.3533  0.2054  0.4846  0.4611  0.3208  0.2294  6.6361  2.5187 5.4210  1.8057 1.215085       3.099119  
1 1 1 26  -8  4  o 5.3879  1.4831 -0.2830 0.2422  0.8495  0.4954  -0.6386 0.2776  8.1117  2.6536 2.6641  1.3254 5.447622       2.966224  
1 1 1 26  -8  6  o 4.9510  1.9123 0.0000  0.0000  ?       ?       0.2256  0.2692  ?       ?      4.9510  1.9123 ?              ?         
1 1 1 26  -8  7  o 6.3254  1.3009 0.1917  0.2654  -0.6807 0.3723  1.0924  0.3783  3.2158  1.5873 9.4349  2.0616 -6.219119      2.601886  
1 1 1 26  -8  8  o 14.444  0.9885 2.3565  0.2689  1.6173  0.3991  2.9706  0.3638  12.054  1.6556 16.835  1.0804 -4.780857      1.976957  
1 1 1 26  -8  10 o 12.645  0.8915 1.7499  0.2082  1.0028  0.2830  2.6315  0.3074  9.4630  1.4953 15.827  0.9712 -6.363745      1.782964  
1 1 1 26  -7  0  o 10.491  1.2749 0.8973  0.2237  1.9827  0.5134  0.6430  0.2485  13.394  1.9165 7.5876  1.6819 5.806239       2.549856  
1 1 1 26  -7  1  o 13.249  1.8468 1.9464  0.4894  1.9464  0.4894  ?       ?       13.249  1.8468 ?       ?      ?              ?         
1 1 1 26  -7  3  o 5.0413  1.7916 0.0000  0.0000  ?       ?       0.2607  0.2276  ?       ?      5.0413  1.7916 ?              ?         
1 1 1 26  -7  4  o 9.1906  1.5198 1.0533  0.3059  0.4683  0.4453  1.5757  0.4208  6.4889  2.4716 11.892  1.7693 -5.403341      3.039649  
1 1 1 26  -7  5  o 3.4673  1.6827 -0.5103 0.3668  -0.5103 0.3668  ?       ?       3.4673  1.6827 ?       ?      ?              ?         
1 1 1 26  -7  6  o 9.9570  1.9586 1.1666  0.3761  1.1666  0.3761  ?       ?       9.9570  1.9586 ?       ?      ?              ?         
1 1 1 26  -7  7  o 8.5779  1.2928 0.9028  0.2400  1.5090  0.3416  0.3119  0.3373  11.698  1.4603 5.4575  2.1337 6.240677       2.585515  
1 1 1 26  -7  8  o 12.550  1.4561 1.7210  0.3655  1.7210  0.3655  ?       ?       12.550  1.4561 ?       ?      ?              ?         
1 1 1 26  -6  0  o 3.3046  1.6449 -0.9678 0.4302  -0.9678 0.4302  ?       ?       3.3046  1.6449 ?       ?      ?              ?         
1 1 1 26  -6  1  o 5.2175  1.4016 0.2619  0.2037  -0.0605 0.4233  0.3590  0.2324  4.7586  2.1362 5.6765  1.8150 -0.9179111     2.803127  
1 1 1 26  -6  2  o 8.5150  1.3523 0.0000  0.0000  ?       ?       0.7695  0.2303  ?       ?      8.5150  1.3523 ?              ?         
1 1 1 26  -6  3  o 13.533  1.0988 0.0000  0.0000  ?       ?       1.9083  0.2974  ?       ?      13.533  1.0988 ?              ?         
1 1 1 26  -6  4  o 4.0034  1.2910 -0.0557 0.1991  -0.2612 0.4322  -0.0003 0.2244  4.3068  2.0160 3.7001  1.6133 0.6067555      2.582057  
1 1 1 26  -6  5  o 3.7744  1.7681 -0.2366 0.3347  -0.2366 0.3347  ?       ?       3.7744  1.7681 ?       ?      ?              ?         
1 1 1 26  -6  6  o 5.0160  1.3379 0.2531  0.1769  0.1880  0.3246  0.2806  0.2110  4.9712  2.0398 5.0607  1.7319 -0.8951378E-01 2.675840  
1 1 1 26  -6  7  o 6.9832  1.1509 0.4027  0.2246  -0.2481 0.3006  1.2247  0.3379  3.4871  1.6430 10.479  1.6121 -6.992215      2.301859  
1 1 1 26  -6  8  o 3.8895  1.1679 0.0394  0.1669  -0.1431 0.2612  0.1653  0.2170  3.4391  1.5937 4.3400  1.7076 -0.9009368     2.335821  
1 1 1 26  -6  9  o 12.927  0.8078 1.6210  0.1976  2.3450  0.3580  1.3039  0.2369  14.759  1.2127 11.094  1.0676 3.664595       1.615681  
1 1 1 26  -5  0  o 11.711  2.1527 1.6042  0.4853  1.6042  0.4853  ?       ?       11.711  2.1527 ?       ?      ?              ?         
1 1 1 26  -5  1  o 10.263  2.0228 1.2244  0.4004  1.2244  0.4004  ?       ?       10.263  2.0228 ?       ?      ?              ?         
1 1 1 26  -5  2  o 14.024  0.9054 1.9775  0.2318  2.3254  0.4397  1.8436  0.2727  14.704  1.4950 13.345  1.0218 1.359370       1.810867  
1 1 1 26  -5  4  o 10.799  2.2232 1.4135  0.4637  1.4135  0.4637  ?       ?       10.799  2.2232 ?       ?      ?              ?         
1 1 1 26  -5  5  f 8.9026  1.9141 0.0000  0.0000  ?       ?       0.9310  0.3310  ?       ?      8.9026  1.9141 ?              ?         
1 1 1 26  -5  6  o 13.163  1.3162 1.8752  0.3465  1.8752  0.3465  ?       ?       13.163  1.3162 ?       ?      ?              ?         
1 1 1 26  -5  7  o 6.3350  1.0466 0.4862  0.1623  0.0049  0.2555  0.8121  0.2102  3.9165  1.7145 8.7536  1.2008 -4.837163      2.093159  
1 1 1 26  -5  8  o 11.567  1.6956 0.8612  0.1980  3.4143  0.9125  0.7351  0.2028  14.887  3.1603 8.2470  1.2298 6.639622       3.391136  
1 1 1 26  -5  9  o 3.1322  1.3710 0.0000  0.0000  ?       ?       -0.0041 0.1634  ?       ?      3.1322  1.3710 ?              ?         
1 1 1 26  -4  1  o 14.644  1.4851 2.3031  0.4350  2.3031  0.4350  ?       ?       14.644  1.4851 ?       ?      ?              ?         
1 1 1 26  -4  2  o 19.967  0.9870 4.2602  0.3937  4.2573  0.5438  4.2633  0.5707  19.992  1.3599 19.941  1.4309 0.5134392E-01  1.974051  
1 1 1 26  -4  3  o 16.939  0.9468 3.0075  0.3156  2.7747  0.4055  3.3646  0.5024  16.189  1.2525 17.688  1.4201 -1.498857      1.893556  
1 1 1 26  -4  4  o 6.9569  1.2912 0.4469  0.2185  1.1013  0.3472  0.0180  0.2812  9.7674  1.8449 4.1464  1.8069 5.621031       2.582346  
1 1 1 26  -4  5  f 9.9323  1.2121 1.0197  0.2241  0.5332  0.2797  1.8919  0.3745  6.6631  1.9660 13.202  1.4184 -6.538458      2.424236  
1 1 1 26  -4  6  o 15.915  1.1769 2.6898  0.3746  2.6898  0.3746  ?       ?       15.915  1.1769 ?       ?      ?              ?         
1 1 1 26  -4  7  o 6.0368  1.5075 0.0000  0.0000  ?       ?       0.4199  0.1816  ?       ?      6.0368  1.5075 ?              ?         
1 1 1 26  -4  8  o 8.6366  2.0350 0.7944  0.3133  1.9266  0.8278  0.6051  0.3385  10.431  3.4300 6.8419  2.1907 3.589471       4.069906  
1 1 1 26  -3  0  o 8.4892  2.0964 0.8547  0.3543  0.8547  0.3543  ?       ?       8.4892  2.0964 ?       ?      ?              ?         
1 1 1 26  -3  2  o 8.1500  1.2812 0.7487  0.2218  1.2441  0.3281  0.3320  0.3009  10.699  1.5334 5.6013  2.0530 5.097340       2.562400  
1 1 1 26  -3  3  f 5.1172  1.9530 0.0000  0.0000  ?       ?       0.2509  0.2785  ?       ?      5.1172  1.9530 ?              ?         
1 1 1 26  -3  4  o 6.2435  1.2581 0.4456  0.1944  0.7467  0.2623  0.0791  0.2895  8.0820  1.6788 4.4051  1.8742 3.676882       2.516151  
1 1 1 26  -3  5  o 16.766  0.9714 2.7381  0.3069  2.1017  0.3668  4.2211  0.5600  13.927  1.3170 19.605  1.4282 -5.677737      1.942763  
1 1 1 26  -3  6  o 12.492  0.8521 1.5495  0.2057  1.1677  0.2571  2.2296  0.3431  10.477  1.2270 14.508  1.1826 -4.031199      1.704135  
1 1 1 26  -3  7  o 6.5372  1.0582 0.4956  0.1325  0.4781  0.2156  0.5063  0.1681  6.3398  1.6748 6.7347  1.2939 -0.3948674     2.116372  
1 1 1 26  -3  8  o 4.9846  1.5244 0.1501  0.2822  -0.9689 0.7620  0.3280  0.3038  4.5740  2.2608 5.3951  2.0455 -0.8210731     3.048835  
1 1 1 26  -2  0  o 5.4619  2.0623 0.2945  0.3078  0.2945  0.3078  ?       ?       5.4619  2.0623 ?       ?      ?              ?         
1 1 1 26  -2  1  o 6.3937  2.0089 0.0000  0.0000  ?       ?       0.4787  0.2858  ?       ?      6.3937  2.0089 ?              ?         
1 1 1 26  -2  2  o 6.4390  2.1195 0.4897  0.3161  0.4897  0.3161  ?       ?       6.4390  2.1195 ?       ?      ?              ?         
1 1 1 26  -2  3  o 6.6713  1.0900 0.4198  0.1921  -0.1167 0.2635  1.0287  0.2808  3.5877  1.6374 9.7548  1.4391 -6.167134      2.179938  
1 1 1 26  -2  4  o 7.4457  1.6748 0.6458  0.2434  0.6458  0.2434  ?       ?       7.4457  1.6748 ?       ?      ?              ?         
1 1 1 26  -2  5  o 8.9081  0.9742 0.8566  0.1733  0.9020  0.2449  0.8111  0.2453  9.1636  1.3365 8.6525  1.4178 0.5111017      1.948395  
1 1 1 26  -2  6  o 4.7946  0.9980 0.1708  0.1452  -0.2592 0.2143  0.5359  0.1975  2.7664  1.3296 6.8228  1.4886 -4.056390      1.995911  
1 1 1 26  -1  0  o 4.6983  2.3907 0.0000  0.0000  ?       ?       -3.1529 1.1739  ?       ?      4.6983  2.3907 ?              ?         
1 1 1 26  -1  1  o 3.2509  1.5581 0.0000  0.0000  ?       ?       -0.3346 0.2892  ?       ?      3.2509  1.5581 ?              ?         
1 1 1 26  -1  2  o 4.9882  1.1960 0.1122  0.1796  0.5639  0.2707  -0.2432 0.2401  6.9120  1.9000 3.0643  1.4533 3.847640       2.392078  
1 1 1 26  -1  3  o 8.0259  1.1496 0.6888  0.1921  0.2450  0.2490  1.3404  0.3017  4.9282  1.8565 11.124  1.3563 -6.195487      2.299161  
1 1 1 26  -1  5  o 10.229  1.0756 0.0000  0.0000  ?       ?       1.1074  0.2201  ?       ?      10.229  1.0756 ?              ?         
1 1 1 26  -1  6  o 7.8881  0.9678 0.6795  0.1486  0.7800  0.2283  0.6057  0.1957  8.4403  1.3526 7.3359  1.3846 1.104439       1.935612  
1 1 1 26  0   0  o 12.659  2.5540 2.1223  0.6734  1.2441  0.8026  4.2106  1.2376  9.0517  3.3482 16.267  3.8576 -7.215212      5.107941  
1 1 1 26  0   1  o 5.7235  1.7049 0.2516  0.2290  0.2358  0.7540  0.2532  0.2403  6.4505  2.8744 4.9964  1.8344 1.454100       3.409880  
1 1 1 26  0   2  o 7.5399  1.7166 0.6639  0.2531  0.6639  0.2531  ?       ?       7.5399  1.7166 ?       ?      ?              ?         
1 1 1 26  0   4  o 11.915  1.1519 1.5108  0.2745  1.5108  0.2745  ?       ?       11.915  1.1519 ?       ?      ?              ?         
1 1 1 26  0   5  o 8.6067  0.9340 0.7573  0.1483  1.2543  0.2442  0.4669  0.1866  10.848  1.1255 6.3655  1.4908 4.482309       1.867914  
1 1 1 26  0   6  o 6.4107  0.9477 0.4772  0.1472  -0.0082 0.2125  0.9252  0.2041  3.5029  1.5469 9.3185  1.0954 -5.815634      1.895480  
1 1 1 26  1   1  o 6.2280  2.0555 0.0412  0.6389  0.3142  0.8020  -0.4328 1.0569  6.4749  2.9218 5.9810  2.8920 0.4938946      4.111039  
1 1 1 26  1   2  o 7.5545  3.1453 0.7740  0.7869  0.7740  0.7869  ?       ?       7.5545  3.1453 ?       ?      ?              ?         
1 1 1 26  1   3  o 10.711  1.2352 1.2324  0.2646  1.2324  0.2646  ?       ?       10.711  1.2352 ?       ?      ?              ?         
1 1 1 26  1   4  o 8.2724  0.9300 0.7325  0.1465  1.0106  0.2265  0.5327  0.1920  9.7145  1.1660 6.8303  1.4492 2.884147       1.860055  
1 1 1 26  1   5  o 8.2948  1.1794 0.0000  0.0000  ?       ?       0.7400  0.1957  ?       ?      8.2948  1.1794 ?              ?         
1 1 1 26  2   0  o 11.459  0.8653 1.4133  0.1968  1.4660  0.2664  1.3499  0.2920  11.750  1.1337 11.168  1.3075 0.5818787      1.730569  
1 1 1 26  2   1  o 6.6315  1.6323 0.5055  0.2153  0.5055  0.2153  ?       ?       6.6315  1.6323 ?       ?      ?              ?         
1 1 1 26  2   2  o 16.807  2.3507 4.4692  0.7373  4.6971  0.9302  4.0839  1.2094  18.955  2.4538 14.660  4.0102 4.294782       4.701385  
1 1 1 26  2   3  o 6.4995  2.8749 0.4516  0.7379  0.4516  0.7379  ?       ?       6.4995  2.8749 ?       ?      ?              ?         
1 1 1 26  2   4  o 5.1150  1.0857 0.2120  0.1399  0.5835  0.2275  -0.0139 0.1774  7.0224  1.6466 3.2076  1.4154 3.814752       2.171339  
1 1 1 26  3   0  o 2.9288  1.3992 -0.2544 0.2285  -0.2544 0.2285  ?       ?       2.9288  1.3992 ?       ?      ?              ?         
1 1 1 26  3   1  o 3.2347  1.4706 -0.0738 0.2081  -0.0738 0.2081  ?       ?       3.2347  1.4706 ?       ?      ?              ?         
1 1 1 26  3   2  o 3.8827  1.5643 0.0000  0.0000  ?       ?       0.1101  0.1869  ?       ?      3.8827  1.5643 ?              ?         
1 1 1 26  4   0  o 7.0353  1.0856 0.5315  0.1569  0.9173  0.2478  0.2729  0.2028  9.1457  1.3545 4.9248  1.6969 4.220844       2.171228  
1 1 1 26  4   1  o 7.1181  1.4552 0.0000  0.0000  ?       ?       0.5782  0.2000  ?       ?      7.1181  1.4552 ?              ?         
1 1 1 26  5   0  o 6.8359  1.6980 0.5589  0.2314  0.5589  0.2314  ?       ?       6.8359  1.6980 ?       ?      ?              ?         
1 1 1 27  -21 0  o 6.0478  2.3868 0.0000  0.0000  ?       ?       0.4418  0.4251  ?       ?      6.0478  2.3868 ?              ?         
1 1 1 27  -21 1  o 8.5024  1.5632 1.1777  0.3413  -0.0083 0.7394  1.4987  0.3847  5.6177  2.6310 11.387  1.6890 -5.769404      3.126483  
1 1 1 27  -20 0  o 8.8349  2.0011 0.8365  0.3512  2.1116  0.7741  0.5061  0.3940  11.364  3.2444 6.3061  2.3433 5.057641       4.002178  
1 1 1 27  -20 1  o 9.4516  3.2397 1.5193  0.7385  1.5193  0.7385  ?       ?       9.4516  3.2397 ?       ?      ?              ?         
1 1 1 27  -20 2  o 7.1803  1.8703 0.2659  0.3075  1.7299  0.7361  -0.0436 0.3385  10.182  3.2274 4.1785  1.8911 6.003542       3.740685  
1 1 1 27  -20 3  o 11.135  1.6114 0.0000  0.0000  ?       ?       1.4145  0.3589  ?       ?      11.135  1.6114 ?              ?         
1 1 1 27  -19 0  o 4.2665  1.4936 -0.6484 0.3333  -0.2590 0.7319  -0.7503 0.3744  5.3925  2.5480 3.1404  1.5592 2.252097       2.987208  
1 1 1 27  -19 1  o 9.7179  1.9337 1.1187  0.3245  1.9386  0.7581  0.9348  0.3591  10.852  3.2445 8.5837  2.1048 2.268433       3.867463  
1 1 1 27  -19 3  o 12.267  3.8346 2.9012  1.0432  2.9012  1.0432  ?       ?       12.267  3.8346 ?       ?      ?              ?         
1 1 1 27  -19 4  o 5.3969  1.7715 -0.1846 0.4776  -0.7782 0.6717  0.4225  0.6793  4.4613  2.1920 6.3324  2.7836 -1.871171      3.543063  
1 1 1 27  -18 0  o 8.5589  2.2089 0.0000  0.0000  ?       ?       0.9181  0.3806  ?       ?      8.5589  2.2089 ?              ?         
1 1 1 27  -18 1  o 13.829  2.8585 2.5860  0.7637  2.5860  0.7637  ?       ?       13.829  2.8585 ?       ?      ?              ?         
1 1 1 27  -18 2  o 14.341  2.3093 2.7557  0.6148  4.4397  1.1247  2.0379  0.7343  16.979  3.4321 11.702  3.0908 5.276124       4.618676  
1 1 1 27  -18 3  o 15.281  1.3399 0.0000  0.0000  ?       ?       2.5587  0.4095  ?       ?      15.281  1.3399 ?              ?         
1 1 1 27  -18 4  o 10.916  1.7084 1.1605  0.3064  2.6145  0.7172  0.8359  0.3389  13.705  2.7133 8.1282  2.0767 5.576535       3.416815  
1 1 1 27  -18 5  f 5.7780  2.1351 0.0000  0.0000  ?       ?       0.3989  0.3262  ?       ?      5.7780  2.1351 ?              ?         
1 1 1 27  -17 0  o 9.8517  1.9052 1.2422  0.3456  1.6223  0.7092  1.1239  0.3958  10.194  3.1568 9.5091  2.1339 0.6853199      3.810365  
1 1 1 27  -17 1  o 10.296  2.0360 1.6672  0.6062  -0.0401 0.9318  2.9198  0.7982  6.1447  2.8945 14.447  2.8642 -8.302373      4.072030  
1 1 1 27  -17 2  o 10.026  3.1608 1.5213  0.7068  1.5213  0.7068  ?       ?       10.026  3.1608 ?       ?      ?              ?         
1 1 1 27  -17 3  o 10.968  3.0554 1.7616  0.6948  1.7616  0.6948  ?       ?       10.968  3.0554 ?       ?      ?              ?         
1 1 1 27  -17 4  o 11.080  1.3989 2.1165  0.3657  -0.1117 0.6601  3.1037  0.4394  5.2838  2.4766 16.876  1.3017 -11.59237      2.797851  
1 1 1 27  -17 5  f 8.5093  1.9064 1.1748  0.3808  0.5519  1.0101  1.2779  0.4111  6.9230  3.1788 10.096  2.1052 -3.172625      3.812731  
1 1 1 27  -16 0  o 12.264  3.6276 2.4357  0.9512  2.4357  0.9512  ?       ?       12.264  3.6276 ?       ?      ?              ?         
1 1 1 27  -16 1  o 5.9746  1.7306 0.0258  0.2919  0.9985  0.6379  -0.2317 0.3282  8.2407  2.9922 3.7084  1.7396 4.532308       3.461176  
1 1 1 27  -16 2  o 13.029  1.6442 2.6355  0.3813  1.0179  0.6516  3.4782  0.4703  8.1361  3.0154 17.922  1.3121 -9.785422      3.288492  
1 1 1 27  -16 3  o 14.297  2.3180 2.5160  0.6628  2.5160  0.6628  ?       ?       14.297  2.3180 ?       ?      ?              ?         
1 1 1 27  -16 4  o 8.2010  1.9426 0.9593  0.3499  0.6651  0.9447  1.0061  0.3767  7.3670  3.2565 9.0350  2.1190 -1.668023      3.885228  
1 1 1 27  -16 5  o 6.4765  2.7493 0.5167  0.6204  0.5167  0.6204  ?       ?       6.4765  2.7493 ?       ?      ?              ?         
1 1 1 27  -16 6  o 9.2582  2.9214 1.3174  0.6036  1.3174  0.6036  ?       ?       9.2582  2.9214 ?       ?      ?              ?         
1 1 1 27  -16 7  o 7.3380  1.6877 0.7493  0.2721  0.6323  0.5899  0.7809  0.3067  6.7560  2.7572 7.9199  1.9471 -1.163939      3.375389  
1 1 1 27  -15 0  o 5.7704  1.7354 -0.3125 0.3492  0.9338  0.6681  -0.7811 0.4097  8.1874  3.0495 3.3534  1.6576 4.834028       3.470847  
1 1 1 27  -15 1  o 12.940  1.3456 1.5585  0.2971  2.7227  0.6668  1.2701  0.3318  15.106  2.2072 10.775  1.5399 4.331072       2.691237  
1 1 1 27  -15 2  o 18.426  1.2894 0.0000  0.0000  ?       ?       3.6413  0.4752  ?       ?      18.426  1.2894 ?              ?         
1 1 1 27  -15 3  o 9.6438  1.5783 1.6295  0.3967  -0.4712 0.9286  2.0984  0.4387  5.6238  2.7179 13.664  1.6054 -8.039986      3.156613  
1 1 1 27  -15 4  f 3.7315  1.2850 -0.4414 0.2730  -0.8495 0.5499  -0.3078 0.3146  3.9947  1.9677 3.4682  1.6533 0.5264211      2.570031  
1 1 1 27  -15 5  o 11.161  1.5311 1.9827  0.3184  0.6668  0.5929  2.5160  0.3774  7.0172  2.8031 15.304  1.2330 -8.287125      3.062286  
1 1 1 27  -15 6  o 10.797  1.5070 0.0000  0.0000  ?       ?       1.3052  0.3254  ?       ?      10.797  1.5070 ?              ?         
1 1 1 27  -15 7  o 8.0102  2.8632 0.9912  0.5821  0.9912  0.5821  ?       ?       8.0102  2.8632 ?       ?      ?              ?         
1 1 1 27  -14 1  o 13.213  1.3449 0.0000  0.0000  ?       ?       1.8674  0.3554  ?       ?      13.213  1.3449 ?              ?         
1 1 1 27  -14 2  o 4.9930  1.6173 -0.0335 0.3314  -1.6362 0.9770  0.1748  0.3522  4.9256  2.4555 5.0603  2.1054 -0.1347518     3.234568  
1 1 1 27  -14 3  o 7.8141  1.5909 0.8849  0.2840  0.3210  0.5932  1.0526  0.3234  6.1228  2.6457 9.5054  1.7674 -3.382542      3.181786  
1 1 1 27  -14 4  o 6.0068  2.6128 0.2792  0.5858  0.2792  0.5858  ?       ?       6.0068  2.6128 ?       ?      ?              ?         
1 1 1 27  -14 5  o 11.487  1.5592 1.9806  0.3054  0.9095  0.5900  2.3725  0.3569  8.0216  2.8810 14.953  1.1934 -6.930906      3.118378  
1 1 1 27  -14 6  o 11.584  1.4534 0.0000  0.0000  ?       ?       1.4940  0.3367  ?       ?      11.584  1.4534 ?              ?         
1 1 1 27  -14 7  o 4.4801  1.5170 -0.2119 0.2863  -0.0874 0.6804  -0.2387 0.3156  5.3936  2.5256 3.5666  1.6814 1.827007       3.034069  
1 1 1 27  -13 1  o 2.6392  1.3196 0.0000  0.0000  ?       ?       -0.7616 0.2963  ?       ?      2.6392  1.3196 ?              ?         
1 1 1 27  -13 2  o 9.9873  2.0312 0.3353  0.3339  3.6402  1.0795  -0.0144 0.3511  15.529  3.5513 4.4456  1.9726 11.08328       4.062399  
1 1 1 27  -13 3  o 4.3587  2.1157 -0.6558 0.5804  -0.6558 0.5804  ?       ?       4.3587  2.1157 ?       ?      ?              ?         
1 1 1 27  -13 4  o 6.2992  2.6661 0.4185  0.5806  0.4185  0.5806  ?       ?       6.2992  2.6661 ?       ?      ?              ?         
1 1 1 27  -13 5  o 4.9219  1.5310 -0.3608 0.2547  0.6391  0.5545  -0.6282 0.2868  7.1127  2.7449 2.7311  1.3571 4.381619       3.062097  
1 1 1 27  -13 6  o 9.7270  1.5436 1.3619  0.2805  0.8533  0.5432  1.5469  0.3276  7.5954  2.7609 11.859  1.3814 -4.263173      3.087206  
1 1 1 27  -13 7  f 4.6231  1.5632 -0.3466 0.3789  -0.1660 0.6596  -0.4356 0.4629  5.2152  2.4504 4.0310  1.9415 1.184232       3.126320  
1 1 1 27  -12 0  o 18.629  2.0925 0.0000  0.0000  ?       ?       4.0347  0.7796  ?       ?      18.629  2.0925 ?              ?         
1 1 1 27  -12 1  o 6.5255  1.9448 -0.0688 0.3201  1.3691  0.8657  -0.2965 0.3445  9.3382  3.4727 3.7128  1.7521 5.625386       3.889644  
1 1 1 27  -12 2  o 3.6882  1.6981 0.0000  0.0000  ?       ?       -0.1505 0.2904  ?       ?      3.6882  1.6981 ?              ?         
1 1 1 27  -12 3  o 5.1908  2.3650 -0.0652 0.5447  -0.0652 0.5447  ?       ?       5.1908  2.3650 ?       ?      ?              ?         
1 1 1 27  -12 5  o 3.9860  1.9562 -0.7840 0.5325  -0.7840 0.5325  ?       ?       3.9860  1.9562 ?       ?      ?              ?         
1 1 1 27  -12 6  o 6.7150  2.7180 0.5854  0.5679  0.5854  0.5679  ?       ?       6.7150  2.7180 ?       ?      ?              ?         
1 1 1 27  -12 7  o 12.054  1.5682 1.8358  0.3691  2.0416  0.5271  1.6378  0.5169  12.964  2.0331 11.144  2.3882 1.820019       3.136402  
1 1 1 27  -12 8  o 6.4691  1.4258 0.5678  0.2485  -0.0188 0.4557  0.8160  0.2964  4.7571  2.1663 8.1812  1.8543 -3.424035      2.851507  
1 1 1 27  -11 0  o 4.1026  1.9956 -0.6815 0.5212  -0.6815 0.5212  ?       ?       4.1026  1.9956 ?       ?      ?              ?         
1 1 1 27  -11 1  o 8.7013  1.5490 1.2054  0.3573  -0.8528 0.9141  1.5765  0.3881  5.4258  2.6404 11.977  1.6204 -6.551164      3.097941  
1 1 1 27  -11 2  f 5.6188  1.6014 0.2887  0.2499  0.1465  0.5509  0.3256  0.2805  5.7303  2.5130 5.5073  1.9856 0.2229352      3.202718  
1 1 1 27  -11 3  o 6.6483  1.4150 0.5764  0.2608  -0.3086 0.5256  0.8654  0.3003  4.6525  2.1864 8.6442  1.7970 -3.991677      2.830086  
1 1 1 27  -11 5  o 5.8508  2.4592 0.2898  0.4884  0.2898  0.4884  ?       ?       5.8508  2.4592 ?       ?      ?              ?         
1 1 1 27  -11 6  o 15.420  1.1776 2.5065  0.3072  3.1013  0.6548  2.3387  0.3479  16.042  2.0409 14.798  1.1754 1.244222       2.355180  
1 1 1 27  -11 7  o 5.0605  2.2587 0.0786  0.4673  0.0786  0.4673  ?       ?       5.0605  2.2587 ?       ?      ?              ?         
1 1 1 27  -10 0  o 5.3494  1.7280 0.0424  0.3331  -0.7293 0.9464  0.1515  0.3559  5.6682  2.7401 5.0307  2.1061 0.6374931      3.455969  
1 1 1 27  -10 2  o 8.1951  1.6228 0.7177  0.2387  1.1111  0.5176  0.6115  0.2690  9.1634  2.6651 7.2268  1.8525 1.936665       3.245636  
1 1 1 27  -10 3  o 7.1067  2.6427 0.6314  0.5013  0.6314  0.5013  ?       ?       7.1067  2.6427 ?       ?      ?              ?         
1 1 1 27  -10 4  o 10.836  1.3919 1.4300  0.2662  1.3076  0.4801  1.4844  0.3199  9.9901  2.4240 11.683  1.3690 -1.692654      2.783859  
1 1 1 27  -10 5  o 9.6799  1.5042 0.0000  0.0000  ?       ?       1.0272  0.2912  ?       ?      9.6799  1.5042 ?              ?         
1 1 1 27  -10 6  o 7.3690  1.4629 0.5104  0.3397  -0.6566 0.5057  1.4700  0.4586  3.9446  1.9281 10.793  2.2006 -6.848652      2.925817  
1 1 1 27  -10 7  o 6.7089  1.4839 0.6028  0.2277  0.3739  0.4296  0.6922  0.2685  5.8336  2.3629 7.5842  1.7958 -1.750630      2.967846  
1 1 1 27  -9  0  o 6.3990  1.9925 -0.0271 0.3032  1.2303  0.9585  -0.1670 0.3196  8.9419  3.5665 3.8562  1.7778 5.085703       3.985019  
1 1 1 27  -9  1  o 11.339  1.4595 1.8614  0.2824  0.7786  0.5103  2.3393  0.3391  7.7413  2.6893 14.937  1.1350 -7.195816      2.919010  
1 1 1 27  -9  2  o 4.0190  1.2908 -0.1429 0.2383  -1.0816 0.5266  0.0988  0.2672  3.6644  1.8234 4.3735  1.8276 -0.7090900     2.581668  
1 1 1 27  -9  4  o 9.2277  1.4601 1.0573  0.2536  0.9842  0.4466  1.0921  0.3080  8.5583  2.4712 9.8972  1.5561 -1.338881      2.920277  
1 1 1 27  -9  5  o 13.117  1.6877 1.9248  0.4427  1.9248  0.4427  ?       ?       13.117  1.6877 ?       ?      ?              ?         
1 1 1 27  -9  6  o 9.8176  1.4085 1.1129  0.3222  0.1708  0.4230  2.4155  0.4974  5.1613  2.2323 14.474  1.7182 -9.312628      2.816949  
1 1 1 27  -9  7  o 3.5139  1.6151 0.0000  0.0000  ?       ?       -0.1150 0.2615  ?       ?      3.5139  1.6151 ?              ?         
1 1 1 27  -8  0  o 4.6838  1.6558 -0.5765 0.3016  -0.0481 0.9092  -0.6419 0.3197  6.4051  2.9702 2.9624  1.4643 3.442687       3.311542  
1 1 1 27  -8  1  o 5.2990  1.4918 0.2547  0.2204  0.0773  0.4717  0.3042  0.2492  5.2769  2.3197 5.3210  1.8764 -0.4405212E-01 2.983573  
1 1 1 27  -8  2  o 3.7452  1.2683 -0.3492 0.2196  -0.0907 0.4406  -0.4347 0.2534  4.7105  2.1410 2.7798  1.3602 1.930727       2.536535  
1 1 1 27  -8  3  o 6.0098  1.9123 0.0000  0.0000  ?       ?       0.4221  0.2582  ?       ?      6.0098  1.9123 ?              ?         
1 1 1 27  -8  4  o 12.135  1.2634 1.8736  0.2633  1.0677  0.4103  2.4374  0.3432  9.1192  2.2587 15.151  1.1327 -6.031792      2.526806  
1 1 1 27  -8  5  o 6.7891  2.5601 0.5626  0.4738  0.5626  0.4738  ?       ?       6.7891  2.5601 ?       ?      ?              ?         
1 1 1 27  -8  6  o 3.7505  1.2567 -0.3712 0.2593  -0.0174 0.3731  -0.7020 0.3607  4.4140  1.9922 3.0870  1.5323 1.327021       2.513372  
1 1 1 27  -7  0  o 9.8320  1.3806 1.6363  0.3696  -1.1287 0.8116  2.3598  0.4152  4.8326  2.3803 14.831  1.3996 -9.998766      2.761291  
1 1 1 27  -7  1  o 4.7462  1.8292 0.0000  0.0000  ?       ?       0.2020  0.2461  ?       ?      4.7462  1.8292 ?              ?         
1 1 1 27  -7  2  o 15.234  1.1047 0.0000  0.0000  ?       ?       2.4306  0.3366  ?       ?      15.234  1.1047 ?              ?         
1 1 1 27  -7  3  o 9.6273  1.3537 0.0000  0.0000  ?       ?       1.0005  0.2607  ?       ?      9.6273  1.3537 ?              ?         
1 1 1 27  -7  4  o 3.7724  1.8002 -0.3369 0.3755  -0.3369 0.3755  ?       ?       3.7724  1.8002 ?       ?      ?              ?         
1 1 1 27  -7  5  o 8.7422  2.3931 0.9932  0.4305  0.9932  0.4305  ?       ?       8.7422  2.3931 ?       ?      ?              ?         
1 1 1 27  -7  6  o 3.0139  1.0582 -0.7266 0.2487  -0.6143 0.3541  -0.8358 0.3493  3.1634  1.5582 2.8644  1.4322 0.2989578      2.116389  
1 1 1 27  -7  7  o 3.5859  1.1699 -0.1049 0.1883  -0.1781 0.3198  -0.0661 0.2329  3.7222  1.7397 3.4497  1.5647 0.2724168      2.339825  
1 1 1 27  -6  0  o 7.8027  1.3766 0.9272  0.3052  -1.2771 0.8004  1.3022  0.3301  4.6529  2.3040 10.952  1.5071 -6.299537      2.753160  
1 1 1 27  -6  1  o 12.992  1.0190 1.8687  0.2476  1.6629  0.4167  1.9811  0.3078  12.235  1.7029 13.749  1.1195 -1.514720      2.037922  
1 1 1 27  -6  2  o 10.068  1.3502 0.0000  0.0000  ?       ?       1.0875  0.2719  ?       ?      10.068  1.3502 ?              ?         
1 1 1 27  -6  3  o 7.8442  2.3702 0.8104  0.4031  0.8104  0.4031  ?       ?       7.8442  2.3702 ?       ?      ?              ?         
1 1 1 27  -6  4  o 6.7080  1.2077 0.2410  0.1973  1.2091  0.3691  -0.1465 0.2335  10.160  1.8869 3.2558  1.5080 6.904235       2.415444  
1 1 1 27  -6  5  o 2.8765  1.3860 0.0000  0.0000  ?       ?       -0.2954 0.2365  ?       ?      2.8765  1.3860 ?              ?         
1 1 1 27  -5  0  o 5.6232  2.6934 -0.5155 0.8608  -0.5155 0.8608  ?       ?       5.6232  2.6934 ?       ?      ?              ?         
1 1 1 27  -5  1  o 21.503  0.9475 4.8512  0.3984  3.6190  0.5292  6.4625  0.6052  18.295  1.4463 24.712  1.2245 -6.417044      1.895062  
1 1 1 27  -5  2  f 6.1659  1.8208 0.0000  0.0000  ?       ?       0.4475  0.2398  ?       ?      6.1659  1.8208 ?              ?         
1 1 1 27  -5  3  o 7.3265  1.3696 0.4760  0.2160  1.2549  0.4001  0.1557  0.2566  10.152  2.0426 4.5016  1.8250 5.649918       2.739176  
1 1 1 27  -5  4  o 6.2358  1.3915 0.4179  0.1892  0.6518  0.3246  0.2975  0.2328  7.2690  2.1092 5.2026  1.8156 2.066374       2.783027  
1 1 1 27  -5  6  o 3.7923  1.2220 -0.0852 0.2055  -0.0309 0.2913  -0.1390 0.2900  3.9483  1.7723 3.6364  1.6829 0.3119383      2.444014  
1 1 1 27  -4  0  o 6.5333  2.1693 -0.0471 0.6954  0.1821  0.8165  -0.6528 1.3272  6.5041  2.9408 6.5625  3.1898 -0.5834484E-01 4.338500  
1 1 1 27  -4  1  o 15.903  1.5300 2.7722  0.4866  2.7722  0.4866  ?       ?       15.903  1.5300 ?       ?      ?              ?         
1 1 1 27  -4  3  o 11.708  1.3793 0.0000  0.0000  ?       ?       1.4786  0.3230  ?       ?      11.708  1.3793 ?              ?         
1 1 1 27  -4  4  o 8.4757  1.8999 0.8754  0.3140  0.8754  0.3140  ?       ?       8.4757  1.8999 ?       ?      ?              ?         
1 1 1 27  -4  5  o 7.0466  1.1608 0.6187  0.1699  0.3501  0.2649  0.8061  0.2213  5.4758  1.9341 8.6175  1.2843 -3.141688      2.321640  
1 1 1 27  -3  0  f 13.208  1.2531 1.9265  0.3089  2.7701  0.4734  1.3008  0.4077  15.948  1.4841 10.467  2.0194 5.481231       2.506152  
1 1 1 27  -3  1  o 9.7077  2.6767 1.8232  0.7182  1.6846  0.8334  2.2235  1.4159  9.8724  3.4360 9.5430  4.1052 0.3294230      5.353396  
1 1 1 27  -3  2  o 17.188  1.3022 3.1692  0.4476  3.1692  0.4476  ?       ?       17.188  1.3022 ?       ?      ?              ?         
1 1 1 27  -3  3  o 4.4813  1.2330 -0.0414 0.2071  -0.5819 0.3004  0.4480  0.2859  2.8750  1.4207 6.0876  2.0158 -3.212609      2.466095  
1 1 1 27  -3  4  o 6.5775  1.0597 0.4027  0.1897  1.0619  0.2794  -0.1617 0.2585  9.7950  1.4260 3.3599  1.5679 6.435024       2.119396  
1 1 1 27  -2  1  f 7.4636  2.3618 0.6598  0.6900  0.5752  0.8326  0.8455  1.2328  7.1087  3.1035 7.8186  3.5610 -0.7098317     4.723664  
1 1 1 27  -2  2  o 3.2597  1.0937 -0.3915 0.2068  -0.0478 0.2802  -0.8022 0.3063  3.8765  1.7391 2.6430  1.3268 1.233482       2.187474  
1 1 1 27  -2  3  o 3.5462  1.5856 0.0000  0.0000  ?       ?       -0.0341 0.2312  ?       ?      3.5462  1.5856 ?              ?         
1 1 1 27  -2  4  o 4.5703  1.8122 0.0000  0.0000  ?       ?       0.1888  0.2461  ?       ?      4.5703  1.8122 ?              ?         
1 1 1 27  -1  0  o 8.0266  1.3010 0.7704  0.2265  1.2076  0.3205  0.3345  0.3200  10.471  1.5304 5.5819  2.1043 4.889277       2.601939  
1 1 1 27  -1  1  o 3.6265  1.6878 0.0000  0.0000  ?       ?       -0.1780 0.2970  ?       ?      3.6265  1.6878 ?              ?         
1 1 1 27  -1  2  o 10.564  2.7180 1.8610  0.6479  1.2739  0.7361  3.8798  1.3651  8.5731  3.1994 12.554  4.3948 -3.981050      5.436064  
1 1 1 27  -1  3  o 4.7822  1.1937 0.1451  0.1697  0.4960  0.2537  -0.1393 0.2283  6.3689  1.8700 3.1955  1.4843 3.173466       2.387468  
1 1 1 27  0   0  o 7.0912  1.3006 0.6032  0.1915  0.4232  0.2679  0.7914  0.2740  5.9526  1.9512 8.2297  1.7203 -2.277124      2.601252  
1 1 1 27  0   2  o 5.4429  1.8085 0.3489  0.2301  0.3489  0.2301  ?       ?       5.4429  1.8085 ?       ?      ?              ?         
1 1 1 27  1   0  o 2.7375  1.3379 0.0000  0.0000  ?       ?       -0.3907 0.2433  ?       ?      2.7375  1.3379 ?              ?         
1 1 1 27  2   0  o 4.7774  1.2451 0.2448  0.1574  0.1986  0.2437  0.2778  0.2061  4.6009  1.8100 4.9538  1.7104 -0.3528438     2.490248  
1 1 1 28  -18 0  f 15.134  1.4214 2.4153  0.3533  3.5404  0.8064  2.1481  0.3930  16.335  2.4682 13.932  1.4104 2.403360       2.842752  
1 1 1 28  -17 0  o 12.053  1.7594 2.0668  0.3532  1.6733  0.7281  2.1878  0.4039  10.049  3.2123 14.058  1.4365 -4.008968      3.518825  
1 1 1 28  -17 2  f 6.7148  3.0517 0.5252  0.8947  0.5252  0.8947  ?       ?       6.7148  3.0517 ?       ?      ?              ?         
1 1 1 28  -16 0  o 17.799  1.3687 3.8438  0.4240  3.6217  0.7979  3.9311  0.5006  16.637  2.3981 18.961  1.3201 -2.323681      2.737381  
1 1 1 28  -16 1  o 6.1255  2.2059 0.0000  0.0000  ?       ?       0.4669  0.3461  ?       ?      6.1255  2.2059 ?              ?         
1 1 1 28  -16 2  o 8.4842  3.4444 1.3691  0.9157  1.3691  0.9157  ?       ?       8.4842  3.4444 ?       ?      ?              ?         
1 1 1 28  -16 3  o 5.2023  2.0858 0.0000  0.0000  ?       ?       0.2725  0.3300  ?       ?      5.2023  2.0858 ?              ?         
1 1 1 28  -15 0  o 6.2171  1.8091 0.2806  0.2834  0.9014  0.6841  0.1519  0.3114  7.7157  3.0332 4.7185  1.9725 2.997233       3.618161  
1 1 1 28  -15 1  o 8.9896  2.1443 0.8919  0.5162  2.7366  0.9092  0.0147  0.6270  12.581  3.4922 5.3982  2.4892 7.182845       4.288549  
1 1 1 28  -15 2  o 9.9063  3.1000 1.5768  0.6816  1.5768  0.6816  ?       ?       9.9063  3.1000 ?       ?      ?              ?         
1 1 1 28  -15 3  o 6.8239  1.7886 0.4743  0.2790  1.0816  0.6031  0.3089  0.3148  8.3081  2.9199 5.3398  2.0665 2.968346       3.577235  
1 1 1 28  -14 0  o 12.914  3.2315 2.4623  0.8334  2.4623  0.8334  ?       ?       12.914  3.2315 ?       ?      ?              ?         
1 1 1 28  -14 1  o 12.130  1.9136 2.0274  0.4804  1.2425  0.6482  2.9843  0.7157  8.9095  3.0352 15.350  2.3313 -6.440377      3.827189  
1 1 1 28  -14 3  o 2.5857  1.3010 0.0000  0.0000  ?       ?       -0.7812 0.2973  ?       ?      2.5857  1.3010 ?              ?         
1 1 1 28  -14 4  o 8.5457  1.9656 1.1915  0.3969  0.7861  0.9577  1.2755  0.4361  7.1937  3.2215 9.8978  2.2531 -2.704067      3.931283  
1 1 1 28  -13 0  o 7.6231  1.7543 0.4035  0.4366  -0.8483 0.6193  1.6402  0.6156  4.3069  2.1124 10.939  2.8014 -6.632383      3.508568  
1 1 1 28  -13 2  f 3.4715  1.2177 -0.5583 0.2689  -1.2047 0.6042  -0.3987 0.3002  3.7987  1.8989 3.1444  1.5248 0.6542313      2.435393  
1 1 1 28  -13 3  o 5.2332  2.1654 0.0000  0.0000  ?       ?       0.2455  0.3694  ?       ?      5.2332  2.1654 ?              ?         
1 1 1 28  -13 4  o 11.807  1.4328 1.1614  0.2821  3.1959  0.6504  0.6900  0.3130  16.235  2.0029 7.3777  2.0495 8.857653       2.865668  
1 1 1 28  -12 0  o 9.4714  2.8185 0.0000  0.0000  ?       ?       1.2723  0.5730  ?       ?      9.4714  2.8185 ?              ?         
1 1 1 28  -12 1  o 4.8439  2.2647 -0.2309 0.5425  -0.2309 0.5425  ?       ?       4.8439  2.2647 ?       ?      ?              ?         
1 1 1 28  -12 2  o 6.9546  1.7409 0.3604  0.2735  1.3281  0.5993  0.1059  0.3074  9.3956  2.9004 4.5136  1.9261 4.881997       3.481723  
1 1 1 28  -12 3  o 8.1615  2.0016 1.0060  0.3696  0.9520  0.9456  1.0157  0.4015  7.5329  3.2979 8.7901  2.2692 -1.257229      4.003145  
1 1 1 28  -12 4  o 9.8178  2.6694 1.3745  0.5379  1.3745  0.5379  ?       ?       9.8178  2.6694 ?       ?      ?              ?         
1 1 1 28  -11 0  o 14.724  1.9818 2.5631  0.5836  2.5631  0.5836  ?       ?       14.724  1.9818 ?       ?      ?              ?         
1 1 1 28  -11 2  o 3.9095  1.8412 0.0000  0.0000  ?       ?       -0.2631 0.3767  ?       ?      3.9095  1.8412 ?              ?         
1 1 1 28  -11 3  o 4.3005  2.1742 -2.0767 0.9213  -2.0767 0.9213  ?       ?       4.3005  2.1742 ?       ?      ?              ?         
1 1 1 28  -10 0  o 16.935  1.1877 0.0000  0.0000  ?       ?       3.0585  0.4023  ?       ?      16.935  1.1877 ?              ?         
1 1 1 28  -10 1  o 4.5089  2.1376 -0.3662 0.5190  -0.3662 0.5190  ?       ?       4.5089  2.1376 ?       ?      ?              ?         
1 1 1 28  -10 2  o 11.767  2.0911 1.5213  0.3859  3.0642  0.9851  1.2416  0.4194  13.570  3.5782 9.9636  2.1651 3.606348       4.182223  
1 1 1 28  -10 3  o 5.8908  1.3635 0.3734  0.2609  -0.6024 0.4810  0.7799  0.3105  3.8675  1.8882 7.9141  1.9675 -4.046584      2.726991  
1 1 1 28  -10 4  o 14.199  1.2363 0.0000  0.0000  ?       ?       2.1774  0.3511  ?       ?      14.199  1.2363 ?              ?         
1 1 1 28  -9  0  o 9.2212  1.7524 0.0000  0.0000  ?       ?       0.9919  0.3115  ?       ?      9.2212  1.7524 ?              ?         
1 1 1 28  -9  1  o 6.1787  1.3452 0.4251  0.2585  -0.6356 0.4952  0.8224  0.3031  3.9937  1.9435 8.3637  1.8605 -4.369948      2.690490  
1 1 1 28  -9  2  o 6.3725  1.8365 0.4868  0.3733  -0.3736 0.9552  0.6419  0.4055  5.7677  2.7806 6.9774  2.3998 -1.209672      3.672968  
1 1 1 28  -9  3  o 12.698  1.3609 2.1261  0.2957  1.1427  0.4563  2.8382  0.3883  9.1531  2.4453 16.244  1.1952 -7.090617      2.721794  
1 1 1 28  -9  4  o 11.250  1.3754 0.0000  0.0000  ?       ?       1.3916  0.3095  ?       ?      11.250  1.3754 ?              ?         
1 1 1 28  -8  0  o 8.6624  2.7020 1.0471  0.5183  1.0471  0.5183  ?       ?       8.6624  2.7020 ?       ?      ?              ?         
1 1 1 28  -8  2  o 7.9369  2.1240 0.4253  0.3352  2.3147  0.9633  0.1650  0.3576  10.960  3.7002 4.9135  2.0866 6.046772       4.247946  
1 1 1 28  -8  3  o 7.2419  1.5294 0.7007  0.2398  0.5554  0.4234  0.7693  0.2910  6.5263  2.4283 7.9576  1.8599 -1.431278      3.058711  
1 1 1 28  -8  4  o 8.1078  2.4813 0.9162  0.4399  0.9162  0.4399  ?       ?       8.1078  2.4813 ?       ?      ?              ?         
1 1 1 28  -7  1  o 8.6274  2.5436 0.9983  0.4684  0.9983  0.4684  ?       ?       8.6274  2.5436 ?       ?      ?              ?         
1 1 1 28  -7  3  o 10.694  2.1591 1.4426  0.4456  1.4426  0.4456  ?       ?       10.694  2.1591 ?       ?      ?              ?         
1 1 1 28  -7  4  o 4.4621  2.0209 -0.0205 0.3872  -0.0205 0.3872  ?       ?       4.4621  2.0209 ?       ?      ?              ?         
1 1 1 28  -6  0  o 20.525  1.1530 0.0000  0.0000  ?       ?       4.4443  0.4733  ?       ?      20.525  1.1530 ?              ?         
1 1 1 28  -6  1  o 12.970  1.7371 1.9375  0.4506  1.9375  0.4506  ?       ?       12.970  1.7371 ?       ?      ?              ?         
1 1 1 28  -6  2  o 3.7881  1.7554 0.0000  0.0000  ?       ?       -0.1460 0.3168  ?       ?      3.7881  1.7554 ?              ?         
1 1 1 28  -5  0  o 17.884  0.9450 3.4580  0.3176  3.4655  0.5490  3.4542  0.3894  17.658  1.5544 18.109  1.0751 -0.4508820     1.889977  
1 1 1 28  -5  1  o 13.236  1.6354 2.0032  0.4329  2.0032  0.4329  ?       ?       13.236  1.6354 ?       ?      ?              ?         
1 1 1 28  -5  2  o 11.903  1.8736 2.3239  0.4149  1.3715  0.8729  2.6019  0.4716  8.5966  3.4115 15.209  1.5503 -6.612576      3.747264  
1 1 1 28  -5  3  o 7.7224  0.9811 0.8139  0.2137  -0.4971 0.3537  1.5681  0.2682  3.3201  1.6206 12.125  1.1061 -8.804617      1.962154  
1 1 1 28  -4  0  o 8.9542  1.2940 0.8828  0.2671  1.9587  0.4178  0.1388  0.3474  13.138  1.5899 4.7701  2.0420 8.368189       2.587982  
1 1 1 28  -4  1  o 9.6197  1.2692 0.9257  0.2704  0.1183  0.3368  2.3899  0.4535  4.6700  2.0053 14.569  1.5565 -9.899410      2.538456  
1 1 1 28  -4  2  o 12.228  4.3293 0.0000  0.0000  ?       ?       3.6451  1.3280  ?       ?      12.228  4.3293 ?              ?         
1 1 1 28  -3  0  o 5.2677  1.4771 0.2741  0.2362  0.1576  0.3386  0.3845  0.3297  4.8122  2.0364 5.7231  2.1402 -0.9108629     2.954158  
1 1 1 28  -3  1  o 3.0768  1.5021 0.0000  0.0000  ?       ?       -0.4533 0.3043  ?       ?      3.0768  1.5021 ?              ?         
1 1 1 28  -2  0  o 4.8781  1.3491 0.1469  0.2184  -0.1843 0.3130  0.4609  0.3048  3.6682  1.7169 6.0880  2.0814 -2.419752      2.698100  
1 1 1 29  -12 0  f 12.409  2.6352 2.1473  0.6342  2.1473  0.6342  ?       ?       12.409  2.6352 ?       ?      ?              ?         
1 1 1 29  -11 0  o 21.219  1.2559 0.0000  0.0000  ?       ?       4.8867  0.5330  ?       ?      21.219  1.2559 ?              ?         
1 1 1 29  -10 0  o 9.1580  1.5804 1.2747  0.2992  0.6486  0.5997  1.4821  0.3452  6.8214  2.7813 11.495  1.5017 -4.673380      3.160821  
1 1 1 29  -9  0  f 6.0694  1.6249 0.4695  0.2831  0.0664  0.5840  0.5933  0.3236  5.3672  2.4463 6.7715  2.1392 -1.404306      3.249720  
# 
#END OF REFLECTIONS
